diff --git a/.gitattributes b/.gitattributes
index b95721c65f3037b3fbad4812b7e980e2d0483576..a907519c87e7737f811d26502dee957fba23c696 100644
--- a/.gitattributes
+++ b/.gitattributes
@@ -30,3 +30,18 @@ model/comp_surface/tools/transfer/APBS-3.4.1.Linux/lib/libmaloc.a filter=lfs dif
model/comp_surface/tools/transfer/APBS-3.4.1.Linux/lib/libmc.a filter=lfs diff=lfs merge=lfs -text
model/comp_surface/tools/transfer/APBS-3.4.1.Linux/lib/libsuperlu.a filter=lfs diff=lfs merge=lfs -text
model/comp_surface/tools/transfer/APBS-3.4.1.Linux/lib/libvf2c.a filter=lfs diff=lfs merge=lfs -text
+model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tools/bin/analysis filter=lfs diff=lfs merge=lfs -text
+model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tools/bin/benchmark filter=lfs diff=lfs merge=lfs -text
+model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tools/bin/born filter=lfs diff=lfs merge=lfs -text
+model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tools/bin/coulomb filter=lfs diff=lfs merge=lfs -text
+model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tools/bin/dx2mol filter=lfs diff=lfs merge=lfs -text
+model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tools/bin/dx2uhbd filter=lfs diff=lfs merge=lfs -text
+model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tools/bin/dxmath filter=lfs diff=lfs merge=lfs -text
+model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tools/bin/mergedx filter=lfs diff=lfs merge=lfs -text
+model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tools/bin/mergedx2 filter=lfs diff=lfs merge=lfs -text
+model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tools/bin/mgmesh filter=lfs diff=lfs merge=lfs -text
+model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tools/bin/multivalue filter=lfs diff=lfs merge=lfs -text
+model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tools/bin/similarity filter=lfs diff=lfs merge=lfs -text
+model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tools/bin/smooth filter=lfs diff=lfs merge=lfs -text
+model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tools/bin/value filter=lfs diff=lfs merge=lfs -text
+model/comp_surface/tools/transfer/pdb2pqr-linux-bin64-2.1.1/doc/images/flowchart.png filter=lfs diff=lfs merge=lfs -text
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/gly_cg2.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/gly_cg2.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..d19ea6f1e62ea23ed506a11d12b0ddbf22a2aca6
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/gly_cg2.pqr
@@ -0,0 +1,34 @@
+ATOM 34 C CHG A1 8.257 13.181 10.022 -0.1550 1.8700
+ATOM 35 C CHG A1 9.757 13.181 10.022 0.6500 1.8700
+ATOM 36 C CHG A1 10.444 14.154 10.022 -0.5330 1.7600
+ATOM 37 C CHG A1 10.239 11.942 10.033 -0.4280 1.5200
+ATOM 38 C CHG A1 11.637 11.723 10.103 0.1240 1.8700
+ATOM 39 C CHG A1 12.093 11.493 11.539 0.1220 1.8700
+ATOM 40 C CHG A1 13.443 10.806 11.569 0.1430 1.8700
+ATOM 41 C CHG A1 13.738 10.513 12.923 -0.4260 1.5200
+ATOM 42 C CHG A1 14.898 9.923 13.184 0.6450 1.8700
+ATOM 43 C CHG A1 15.083 9.690 14.656 -0.1550 1.8700
+ATOM 44 C CHG A1 15.679 9.625 12.337 -0.5290 1.7600
+ATOM 45 C CHG A1 12.252 12.735 12.209 -0.4260 1.5200
+ATOM 46 C CHG A1 11.287 13.208 12.989 0.6560 1.8700
+ATOM 47 C CHG A1 10.256 12.643 13.180 -0.5370 1.7600
+ATOM 48 C CHG A1 11.662 14.541 13.569 -0.1540 1.8700
+ATOM 49 C CHG A1 7.882 12.524 9.247 0.0670 1.1000
+ATOM 50 C CHG A1 7.896 14.188 9.873 0.0720 1.1000
+ATOM 51 C CHG A1 7.914 12.804 10.979 0.0800 1.1000
+ATOM 52 C CHG A1 11.809 10.829 9.519 0.0730 1.1000
+ATOM 53 C CHG A1 12.168 12.554 9.662 0.0740 1.1000
+ATOM 54 C CHG A1 11.360 10.896 12.062 0.0900 1.1000
+ATOM 55 C CHG A1 13.412 9.884 11.002 0.0550 1.1000
+ATOM 56 C CHG A1 14.216 11.441 11.157 0.0630 1.1000
+ATOM 57 C CHG A1 15.060 10.639 15.179 0.0690 1.1000
+ATOM 58 C CHG A1 14.269 9.084 15.035 0.0690 1.1000
+ATOM 59 C CHG A1 16.028 9.196 14.826 0.0730 1.1000
+ATOM 60 C CHG A1 11.715 15.264 12.764 0.0790 1.1000
+ATOM 61 C CHG A1 10.915 14.844 14.288 0.0710 1.1000
+ATOM 62 C CHG A1 12.637 14.483 14.036 0.0680 1.1000
+ATOM 63 X CEN A1 10.759 12.827 11.235 0.0000 3.9751
+ATOM 64 X CEN A1 14.507 10.091 13.247 0.0000 3.6588
+ATOM 65 X CEN A1 11.671 15.532 13.495 0.0000 2.8821
+ATOM 66 X CEN A1 8.243 13.360 10.290 0.0000 3.5538
+ATOM 67 X CEN A1 13.443 10.806 11.569 0.0000 1.8700
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/gly_dynamics.in b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/gly_dynamics.in
new file mode 100644
index 0000000000000000000000000000000000000000..05827eecc430c0eb52bb9dc831dd3fdc37057742
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/gly_dynamics.in
@@ -0,0 +1,50 @@
+read
+ #mol pqr gly.pqr
+ #mol pqr gly2.pqr
+ mol pqr gly_cg.pqr
+ mol pqr gly_cg2.pqr
+end
+elec name comp_solv # Gly
+ pbsam-auto
+
+ runtype dynamics # Can be energyforce, electrostatics etc
+ runname dyn_gly # Output name for files created by program
+
+ units kT
+ ## info for molecule
+ #mesh skin
+ tolsp 2.5
+
+ #imat imat/mol0sph
+ #imat imat/mol1sph
+
+ #exp exp/mol0
+ #exp exp/mol1
+
+ termcombine or
+ term time 560.0
+ ntraj 2
+
+ # WARN: diff with a number is not supported in pbsam-auto
+ # diff 1 move 0.45 0.001
+ diff move 0.45 0.001
+ # WARN: diff with a number is not supported in pbsam-auto
+ # diff 2 stat
+ diff stat
+
+ xyz 1 traj_1_1.xyz
+ xyz 1 traj_1_2.xyz
+
+ xyz 2 traj_2_1.xyz
+ xyz 2 traj_2_2.xyz
+
+ temp 298.15 # System temperature (K)
+ pdie 4.0 # Solute dielectric
+ sdie 80.0 # Solvent dielectric
+ # WARN: ion is not supported in pbsam-auto
+ # ion charge 0.0 conc 0.05 radius 0.0 # Monovalent salt conc in M
+
+end
+
+quit
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/gly_electrostatic.in b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/gly_electrostatic.in
new file mode 100644
index 0000000000000000000000000000000000000000..f09f2bbcbacbdecfa3ee1b0c36f91d5abff7192c
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/gly_electrostatic.in
@@ -0,0 +1,32 @@
+read
+ mol pqr gly.pqr
+end
+elec name comp_solv # Gly
+ pbsam-auto
+
+ runtype electrostatics # Can be energyforce, electrostatics etc
+ runname elec_gly # Output name for files created by program
+
+ units jmol
+ ## info for molecule
+ # WARN: mesh is not supported in pbsam-auto
+ # mesh skin
+ tolsp 2.5
+
+ temp 298.15 # System temperature (K)
+ pdie 4.0 # Solute dielectric
+ sdie 78.0 # Solvent dielectric
+ # WARN: ion is not supported in pbsam-auto
+ # ion charge 0.0 conc 0.10 radius 0.0 # Monovalent salt conc in M
+
+ # WARN: dime is not supported in pbsam-auto
+ # dime 20
+ # WARN: write is not supported in pbsam-auto
+ # write pot dx gly_0.1M.dx
+ 3dmap gly_0.1M.map
+ grid2d gly_0.1M.x0.dat x 0.0
+
+end
+
+quit
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/gly_energyforce.in b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/gly_energyforce.in
new file mode 100644
index 0000000000000000000000000000000000000000..909488f6ffcd49c5b8f9849357a2c501566ea8ee
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/gly_energyforce.in
@@ -0,0 +1,33 @@
+read
+ #mol pqr gly.pqr
+ #mol pqr gly2.pqr
+ mol pqr gly_cg.pqr
+ mol pqr gly_cg2.pqr
+end
+elec name comp_solv # Gly
+ pbsam-auto
+
+ runtype energyforce # Can be energyforce, electrostatics etc
+ runname enfo_gly # Output name for files created by program
+
+ units kT
+ ## info for molecule
+ #mesh skin
+ tolsp 2.5
+
+ #imat imat/mol0sph
+ #imat imat/mol1sph
+
+ #exp exp/mol0
+ #exp exp/mol1
+
+ temp 298.15 # System temperature (K)
+ pdie 4.0 # Solute dielectric
+ sdie 80.0 # Solvent dielectric
+ # WARN: ion is not supported in pbsam-auto
+ # ion charge 0.0 conc 0.05 radius 0.0 # Monovalent salt conc in M
+
+end
+
+quit
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/msms/gly_electrostatic.in b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/msms/gly_electrostatic.in
new file mode 100644
index 0000000000000000000000000000000000000000..2f0319cd3c11352bf7dfa325ffb1248f4f8e2b6b
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/msms/gly_electrostatic.in
@@ -0,0 +1,31 @@
+read
+ mol pqr gly_msms.pqr
+end
+elec name comp_solv # Gly
+ pbsam
+
+ runtype electrostatics # Can be energyforce, electrostatics etc
+ runname elec_gly # Output name for files created by program
+
+ units jmol
+ ## info for molecule
+ # WARN: mesh is not supported in pbsam-auto
+ # mesh skin
+ tolsp 2.5
+
+ temp 298.15 # System temperature (K)
+ pdie 4.0 # Solute dielectric
+ sdie 78.0 # Solvent dielectric
+ # WARN: ion is not supported in pbsam-auto
+ # ion charge 0.0 conc 0.10 radius 0.0 # Monovalent salt conc in M
+
+ # WARN: dime is not supported in pbsam-auto
+ # dime 20
+ dx gly_0.1M.dx
+ 3dmap gly_0.1M.map
+ grid2d gly_0.1M.x0.dat x 0.0
+
+end
+
+quit
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/msms/gly_msms.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/msms/gly_msms.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..e23c093f923140380d53c263c7f11b9224febd17
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/msms/gly_msms.pqr
@@ -0,0 +1,29 @@
+ATOM 1 C A 0 0.0000 0.0000 0.0000 -0.1550 1.8700
+ATOM 2 C A 0 1.5000 0.0000 0.0000 0.6500 1.8700
+ATOM 3 O A 0 2.1870 0.9730 0.0000 -0.5330 1.7600
+ATOM 4 O A 0 1.9820 -1.2390 0.0110 -0.4280 1.5200
+ATOM 5 C A 0 3.3800 -1.4580 0.0810 0.1240 1.8700
+ATOM 6 C A 0 3.8360 -1.6880 1.5170 0.1220 1.8700
+ATOM 7 C A 0 5.1860 -2.3750 1.5470 0.1430 1.8700
+ATOM 8 O A 0 5.4810 -2.6680 2.9010 -0.4260 1.5200
+ATOM 9 C A 0 6.6410 -3.2580 3.1620 0.6450 1.8700
+ATOM 10 C A 0 6.8260 -3.4910 4.6340 -0.1550 1.8700
+ATOM 11 O A 0 7.4220 -3.5560 2.3150 -0.5290 1.7600
+ATOM 12 O A 0 3.9950 -0.4460 2.1870 -0.4260 1.5200
+ATOM 13 C A 0 3.0300 0.0270 2.9670 0.6560 1.8700
+ATOM 14 O A 0 1.9990 -0.5380 3.1580 -0.5370 1.7600
+ATOM 15 C A 0 3.4050 1.3600 3.5470 -0.1540 1.8700
+ATOM 16 H A 0 -0.3750 -0.6570 -0.7750 0.0670 1.1000
+ATOM 17 H A 0 -0.3610 1.0070 -0.1490 0.0720 1.1000
+ATOM 18 H A 0 -0.3430 -0.3770 0.9570 0.0800 1.1000
+ATOM 19 H A 0 3.5520 -2.3520 -0.5030 0.0730 1.1000
+ATOM 20 H A 0 3.9110 -0.6270 -0.3600 0.0740 1.1000
+ATOM 21 H A 0 3.1030 -2.2850 2.0400 0.0900 1.1000
+ATOM 22 H A 0 5.1550 -3.2970 0.9800 0.0550 1.1000
+ATOM 23 H A 0 5.9590 -1.7400 1.1350 0.0630 1.1000
+ATOM 24 H A 0 6.8030 -2.5420 5.1570 0.0690 1.1000
+ATOM 25 H A 0 6.0120 -4.0970 5.0130 0.0690 1.1000
+ATOM 26 H A 0 7.7710 -3.9850 4.8040 0.0730 1.1000
+ATOM 27 H A 0 3.4580 2.0830 2.7420 0.0790 1.1000
+ATOM 28 H A 0 2.6580 1.6630 4.2660 0.0710 1.1000
+ATOM 29 H A 0 4.3800 1.3020 4.0140 0.0680 1.1000
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/traj_1_1.xyz b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/traj_1_1.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1fdeeb051e19c59b211adb39e167ce1dad602728
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/traj_1_1.xyz
@@ -0,0 +1 @@
+ 0.0 0.0 0.0
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/traj_1_2.xyz b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/traj_1_2.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6f4126f9ea08c783bb2b9069953fd36c8ed0399c
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/traj_1_2.xyz
@@ -0,0 +1 @@
+ 10.0 10.0 10.0
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/traj_2_1.xyz b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/traj_2_1.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..6637fef744d6ba7d75cf79f8f9b78c1226683230
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/traj_2_1.xyz
@@ -0,0 +1 @@
+ -15.0 -15.0 -15.0
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/traj_2_2.xyz b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/traj_2_2.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..1d47ae06ff3f5a4595236a35af03b817017b3afa
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pbsam-gly/traj_2_2.xyz
@@ -0,0 +1 @@
+ -5.0 -5.0 -5.0
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/README.md b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..f57d23a6dbae702243c0965cf4d942c89c75d387
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/README.md
@@ -0,0 +1,103 @@
+README for pka-lig APBS examples
+================================
+
+The example input files in this directory calculate the binding energes of a ligand to protein kinase A.
+
+This example was contributed by Chung Wong.
+
+Input File|Description|APBS Version|Results (kJ/mol)|UHBD (kJ/mol)
+---|---|---|---|---
+[apbs-mol-vdw.in](apbs-mol-vdw.in)|2-level focusing to 0.250 A spacing, VdW surface, srfm mol|**1.5**|**8.08352**|8.876
+|||1.4.2|8.08352
+|||1.4.1|8.0835
+|||1.4|8.0835
+|||1.3|8.0835
+|||1.2.1|8.0835
+|||1.2|8.0835[4](#4)
+|||1.1.0|8.0858
+|||1.0.0|8.0858
+|||0.5.1|8.0858[3](#3)
+|||0.5.0|8.0640
+||||0.4.0|8.0640
+[apbs-smol-vdw.in](apbs-smol-vdw.in)|2-level focusing to 0.250 A spacing, VdW surface, srfm smol|**1.5**|**20.9630**|8.876
+|||1.4.2|20.9630
+|||1.4.1|20.9630
+|||1.4|20.9630
+|||1.3|20.9630
+|||1.2.1|20.9630
+|||1.2|20.9630[4](#4)
+|||1.1.0|20.9628
+|||1.0.0|20.9628
+|||0.5.1|20.9628[3](#2)
+|||0.5.0|20.9542
+|||0.4.0|20.9542[2](#2)
+|||0.3.2|8.0640[1](#1)
+|||0.3.1|6.6465
+|||0.3.0|6.6465
+|||0.2.6|6.6465
+|||0.2.5|6.6465
+|||0.2.4|6.6465
+|||0.2.3|6.6465
+|||0.2.2|6.6465
+|||0.2.1|6.647
+|||0.2.0|6.647
+|||0.1.8|6.65
+[apbs-mol-surf.in](apbs-mol-surf.in)|2-level focusing to 0.250 A spacing, molecular surface, srfm mol|**1.5**|**119.2610**|86.50
+|||1.4.2|119.2610
+|||1.4.1|119.2608
+|||1.4|119.2608
+|||1.3|119.2608
+|||1.2.1|119.2608
+|||1.2|119.2608[4](#4)
+|||1.1.0|119.2607
+|||1.0.0|119.2607
+|||0.5.1|119.2607[3](#3)
+|||0.5.0|119.2347
+|||0.4.0|119.2347
+[apbs-smol-surf.in](apbs-smol-surf.in)|2-level focusing to 0.250 A spacing, molecular surface, srfm smol|**1.5**|**108.8770**|86.50
+|||1.4.2|108.8770
+|||1.4.1|108.8773
+|||1.4|108.8773[5](#5)
+|||1.3|108.8748
+|||1.2.1|108.8748
+|||1.2|108.8748[4](#4)
+|||1.1.0|108.8773
+|||1.0.0|108.8773
+|||0.5.1|108.8773[3](#3)
+|||0.5.0|108.8540
+|||0.4.0|108.8540[2](#2)
+|||0.3.2|94.8705[1](#1)
+|||0.3.1|97.0147
+|||0.3.0|97.0147
+|||0.2.6|97.0147
+|||0.2.5|97.0147
+|||0.2.4|97.0147
+|||0.2.3|97.0147
+|||0.2.2|97.0147
+|||0.2.1|97.015
+|||0.2.0|97.015
+|||0.1.8|97.01
+
+1 The grid dimensions (dime) changed from 65\^3 to 97\^3 in the 0.3.2 release to give a finer mesh.
+
+2 The discrepancy in values between versions 0.4.0 and 0.3.2 is most likely due to three factors:
+
+- A bug fix in Vacc\_molAcc which removed spurious regions of high internal dielectric values
+- A switch in the algorithm used to compute the dielectric smoothing for srfm smol.
+- The addition of the Vacc sphere density (sdens keyword) as a variable and a change in the default sdens value from 3.0 to 10.0
+
+3 The discrepancy in values between versions 0.5.1 and 0.5.0 is most likely due to the following factor(s):
+
+- Bug fix regarding multipole behavior for neutral proteins
+
+4 APBS 1.2 has switched the multigrid smoothing algorithm from standard Gauss-Seidel to Gauss-Seidel red/black in order to facilitate parallelization. This switch has caused small differences in individual calculation energies which, when combined to the final answer, create larger errors (up to 0.04%). These errors can be reduced by resetting the APBS error tolerance to 1e-9 or smaller values. For a more detailed explanation, please see the APBS FAQ, [here](http://www.poissonboltzmann.org/docs/apbs-faq/#sources error calculation).
+
+5 The discrepancy in values between versions 1.3 and 1.4 is most likely due to the following factor(s):
+
+- Translation of contrib/pmgZ library from FORTRAN to C
+- Differences in numerical implementations between FORTRAN and C compilers result in small round-off discrepencies
+- Small margins due to these round-off discrepencies acumulate in the computations
+
+Please see the ChangeLog or the [APBS website](http://www.poissonboltzmann.org/) for more information.
+
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/README b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/README
new file mode 100644
index 0000000000000000000000000000000000000000..ef4093a6f2086293ec936070160f6af9893bc310
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/README
@@ -0,0 +1,22 @@
+The calculations were done two ways:
+
+UHBD1 ==> molecular surface-baed dielectric definition
+
+ The files uhbd1-bin.out, uhbd1-apo.out, and uhbd1-lig.out contain the
+ total electrostatic energies for the complex, apo protein, and ligand
+ respectively. Subtracting the apo and ligand energies from the
+ complex energy gives the change binding energy:
+
+ DGbind = 161106.68491555 - 159047.22267973 - 2038.8019114004 kcal/mol
+ = 20.660 kcal/mol = 86.50 kJ/mol
+
+UHBD2 ==> van der Waals-based dielectric definition
+
+ The files uhbd2-bin.out, uhbd2-apo.out, and uhbd2-lig.out contain the
+ total electrostatic energies for the complex, apo protein, and ligand
+ respectively. Subtracting the apo and ligand energies from the
+ complex energy gives the change binding energy:
+
+ DGbind = 160097.85343977 - 158065.92915468 - 2029.8041091354 kcal/mol
+ = 2.120 kcal/mol = 8.876 kJ/mol
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/uhbd1-apo.out b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/uhbd1-apo.out
new file mode 100644
index 0000000000000000000000000000000000000000..e665236ab19b20ff75066bc6f8aa89f417ee6a1f
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/uhbd1-apo.out
@@ -0,0 +1,3661 @@
+
+
+ UNIVERSITY OF HOUSTON BROWNIAN DYNAMICS (Release experimental)
+
+ AUTHORS : Jeffry Madura
+ : Malcolm Davis
+ : Rebecca Wade
+ : Brock Luty
+ : Michael Gilson
+ : Jan Antosiewicz
+
+ date/time : 28-Jan- 2 10:58:26 CST
+
+
+ CURRENT MAXIMUM PROGRAM DIMENSIONS
+ Maximum Number of Atoms : 20000
+ Maximum Grid Size : 250^3
+ Maximum Number of Subunits : 40
+ Maximum Entries in Atomic Database : 1500
+ Maximum Equivalences in Atomic Database : 1000
+ Maximum Number of Runs : 1000
+ Maximum Number of Reaction Sites : 40
+ Maximum Number of Criteria per Reaction Site : 10
+ Maximum Number of Columns in an Atomic Database : 16
+ Maximum Number of Diffusing Units : 5
+ Maximum Number of Diffusing Subunits : 15
+ Maximum Number of Distance Constraints : 30
+ Maximum Number of Molecules : 50
+ Maximum Number of Time Step Regions : 5
+ Maximum Number of Time Steps for Correlation Func.: 11
+ Maximum Number of Bins for Dihedral Distributions : 360
+ Maximum Number of Trajectories for Analysis : 1
+ Maximum Number of Traj. Files to be Concatenated : 10
+ Maximum Number of User Variables : 1500
+ Maximum Number of Atom Neighbors : 300
+ Maximum Number of Surface Points per Atom : 5000
+ Maximum Number of S+R Surface Points : 100000
+ Maximum Number of Elements in the C{eval} Stack : 20
+ Maximum Number of Blocks for Gaussian Random #s : 1000
+ Maximum Vector length for Vector Processor : 1024
+ Maximum Number of 1-2 and 1-3 Atom Exclusions : 20
+ Maximum Number of 1-4 Interactions per Atom : 40
+ Maximum Number of Bond+Nonbond Interact. per Atom : 20
+ Maximum Number of Bonds : 6000
+ Maximum Number of Angles : 6000
+ Maximum Number of Dihedrals : 8000
+ Maximum Size of the Nonbonded List : 7000000
+
+
+Main >
+Main > read mol 1 file "./bx6_7_apo.pdb" pdb end
+
+ READ MODULE
+ READ COORDINATES
+ Molecule number : 1
+ Coordinate file :./bx6_7_apo.pdb
+ File format :free format PDB
+ REMARK MINIMIZE LIGAND
+
+ REMARK DATE: 6/28/99 10:56:46 CREATED BY USER: cwong
+
+ Atoms read : 3423
+
+
+Main > rdtop new file "./bx6_apo.top" mol 1 end
+./bx6_apo.top
+ WARNING:
+Radii have been assigned from topology file.
+ To change this, read radii after topology file
+
+Main > set radii file "/net/home/cwong/PKA/charmm.uhb" para "charmm_rmin" end
+ SET MODULE
+ Setting : radii
+ Parameter set :charmm_rmin
+ Database file :/net/home/cwong/PKA/
+ Reading of database completed :
+ Number of entries : 1459
+ Number of equivalences : 0
+ Assignments made : 3419
+Main >
+Main > print apar mol 1 end
+
+ PRINT MODULE
+ PRINTING ATOMIC PARAMETER INFORMATION
+ Atom Residue Coordinates(x,y,z) Charge Radii Net Charge
+ 1 n gln 12 38.274 -43.881 53.562 -0.350 1.830
+ 2 ht1 gln 12 37.327 -43.721 53.242 0.150 0.800
+ 3 ht2 gln 12 38.613 -43.010 53.950 0.150 0.800
+ 4 ca gln 12 39.120 -44.269 52.420 0.000 2.265
+ 5 cb gln 12 40.583 -43.936 52.727 0.000 2.235
+ 6 cg gln 12 41.493 -43.882 51.497 0.000 2.235
+ 7 cd gln 12 42.809 -43.252 51.896 0.550 1.870
+ 8 oe1 gln 12 43.436 -43.610 52.888 -0.550 1.550
+ 9 ne2 gln 12 43.188 -42.263 51.070 -0.600 1.830
+ 10 he21 gln 12 42.644 -42.019 50.267 0.300 0.800
+ 11 he22 gln 12 44.022 -41.744 51.254 0.300 0.800
+ 12 c gln 12 38.910 -45.716 51.997 0.600 1.870
+ 13 o gln 12 38.985 -46.073 50.827 -0.550 1.550 0.000
+ 14 n glu 13 38.590 -46.532 53.020 -0.400 1.830
+ 15 h glu 13 38.578 -46.166 53.949 0.250 0.800
+ 16 ca glu 13 38.216 -47.922 52.767 0.100 2.265
+ 17 cb glu 13 38.141 -48.648 54.111 0.000 2.235
+ 18 cg glu 13 37.910 -50.161 54.040 0.000 2.235
+ 19 cd glu 13 38.137 -50.763 55.410 0.140 1.870
+ 20 oe1 glu 13 37.206 -50.764 56.215 -0.570 1.660
+ 21 oe2 glu 13 39.246 -51.226 55.665 -0.570 1.660
+ 22 c glu 13 36.946 -48.070 51.944 0.600 1.870
+ 23 o glu 13 36.805 -48.955 51.109 -0.550 1.550 -1.000
+ 24 n ser 14 36.038 -47.110 52.202 -0.400 1.830
+ 25 h ser 14 36.224 -46.435 52.916 0.250 0.800
+ 26 ca ser 14 34.780 -47.062 51.460 0.100 2.265
+ 27 cb ser 14 33.863 -46.003 52.076 0.250 2.235
+ 28 og ser 14 33.817 -46.177 53.495 -0.650 1.550
+ 29 hg ser 14 33.586 -47.083 53.646 0.400 0.760
+ 30 c ser 14 34.933 -46.815 49.969 0.600 1.870
+ 31 o ser 14 34.298 -47.458 49.142 -0.550 1.550 0.000
+ 32 n val 15 35.822 -45.843 49.667 -0.400 1.830
+ 33 h val 15 36.358 -45.409 50.391 0.250 0.800
+ 34 ca val 15 35.978 -45.449 48.265 0.100 2.265
+ 35 cb val 15 36.507 -44.002 48.166 0.000 2.265
+ 36 cg1 val 15 37.969 -43.865 48.606 0.000 2.165
+ 37 cg2 val 15 36.249 -43.397 46.781 0.000 2.165
+ 38 c val 15 36.761 -46.420 47.385 0.600 1.870
+ 39 o val 15 36.531 -46.525 46.186 -0.550 1.550 0.000
+ 40 n lys 16 37.683 -47.156 48.045 -0.400 1.830
+ 41 h lys 16 37.823 -47.049 49.031 0.250 0.800
+ 42 ca lys 16 38.434 -48.146 47.267 0.100 2.265
+ 43 cb lys 16 39.704 -48.580 48.015 0.000 2.235
+ 44 cg lys 16 39.446 -49.441 49.255 0.000 2.235
+ 45 cd lys 16 40.691 -49.808 50.057 0.000 2.235
+ 46 ce lys 16 40.325 -50.719 51.229 0.250 2.235
+ 47 nz lys 16 41.476 -50.882 52.125 -0.300 1.650
+ 48 hz1 lys 16 41.792 -49.942 52.438 0.350 0.600
+ 49 hz2 lys 16 42.250 -51.355 51.617 0.350 0.600
+ 50 hz3 lys 16 41.188 -51.451 52.949 0.350 0.600
+ 51 c lys 16 37.611 -49.341 46.799 0.600 1.870
+ 52 o lys 16 37.905 -49.970 45.791 -0.550 1.550 1.000
+ 53 n glu 17 36.541 -49.603 47.581 -0.400 1.830
+ 54 h glu 17 36.354 -49.052 48.395 0.250 0.800
+ 55 ca glu 17 35.613 -50.657 47.178 0.100 2.265
+ 56 cb glu 17 35.012 -51.329 48.414 0.000 2.235
+ 57 cg glu 17 36.087 -52.041 49.243 0.000 2.235
+ 58 cd glu 17 35.478 -52.700 50.466 0.140 1.870
+ 59 oe1 glu 17 34.571 -53.516 50.308 -0.570 1.660
+ 60 oe2 glu 17 35.918 -52.398 51.572 -0.570 1.660
+ 61 c glu 17 34.532 -50.184 46.223 0.600 1.870
+ 62 o glu 17 34.029 -50.935 45.395 -0.550 1.550 -1.000
+ 63 n phe 18 34.226 -48.875 46.359 -0.400 1.830
+ 64 h phe 18 34.646 -48.341 47.094 0.250 0.800
+ 65 ca phe 18 33.290 -48.240 45.431 0.100 2.265
+ 66 cb phe 18 32.976 -46.812 45.915 0.000 2.235
+ 67 cg phe 18 32.033 -46.098 44.968 0.000 2.040
+ 68 cd1 phe 18 30.731 -46.605 44.757 0.000 1.990
+ 69 cd2 phe 18 32.487 -44.944 44.293 0.000 1.990
+ 70 ce1 phe 18 29.885 -45.967 43.830 0.000 1.990
+ 71 ce2 phe 18 31.640 -44.304 43.367 0.000 1.990
+ 72 cz phe 18 30.353 -44.832 43.135 0.000 1.990
+ 73 c phe 18 33.780 -48.243 43.993 0.600 1.870
+ 74 o phe 18 33.075 -48.631 43.071 -0.550 1.550 0.000
+ 75 n leu 19 35.040 -47.789 43.858 -0.400 1.830
+ 76 h leu 19 35.574 -47.554 44.670 0.250 0.800
+ 77 ca leu 19 35.610 -47.695 42.515 0.100 2.265
+ 78 cb leu 19 36.731 -46.657 42.487 0.000 2.235
+ 79 cg leu 19 36.209 -45.238 42.725 0.000 2.265
+ 80 cd1 leu 19 37.342 -44.215 42.799 0.000 2.165
+ 81 cd2 leu 19 35.168 -44.833 41.678 0.000 2.165
+ 82 c leu 19 36.055 -49.016 41.916 0.600 1.870
+ 83 o leu 19 36.155 -49.162 40.704 -0.550 1.550 0.000
+ 84 n ala 20 36.271 -49.983 42.837 -0.400 1.830
+ 85 h ala 20 36.213 -49.766 43.812 0.250 0.800
+ 86 ca ala 20 36.536 -51.354 42.405 0.100 2.265
+ 87 cb ala 20 36.913 -52.230 43.604 0.000 2.165
+ 88 c ala 20 35.372 -51.990 41.665 0.600 1.870
+ 89 o ala 20 35.503 -52.407 40.521 -0.550 1.550 0.000
+ 90 n lys 21 34.219 -52.012 42.365 -0.400 1.830
+ 91 h lys 21 34.193 -51.642 43.294 0.250 0.800
+ 92 ca lys 21 33.015 -52.576 41.748 0.100 2.265
+ 93 cb lys 21 31.937 -52.807 42.804 0.000 2.235
+ 94 cg lys 21 32.336 -53.894 43.802 0.000 2.235
+ 95 cd lys 21 31.297 -54.079 44.905 0.000 2.235
+ 96 ce lys 21 31.687 -55.165 45.908 0.250 2.235
+ 97 nz lys 21 30.657 -55.246 46.952 -0.300 1.650
+ 98 hz1 lys 21 30.993 -55.851 47.728 0.350 0.600
+ 99 hz2 lys 21 29.781 -55.644 46.558 0.350 0.600
+ 100 hz3 lys 21 30.472 -54.288 47.313 0.350 0.600
+ 101 c lys 21 32.460 -51.778 40.586 0.600 1.870
+ 102 o lys 21 31.886 -52.323 39.652 -0.550 1.550 1.000
+ 103 n ala 22 32.698 -50.455 40.673 -0.400 1.830
+ 104 h ala 22 33.123 -50.087 41.500 0.250 0.800
+ 105 ca ala 22 32.327 -49.581 39.560 0.100 2.265
+ 106 cb ala 22 32.595 -48.124 39.932 0.000 2.165
+ 107 c ala 22 33.056 -49.897 38.264 0.600 1.870
+ 108 o ala 22 32.492 -49.849 37.177 -0.550 1.550 0.000
+ 109 n lys 23 34.343 -50.259 38.446 -0.400 1.830
+ 110 h lys 23 34.744 -50.246 39.364 0.250 0.800
+ 111 ca lys 23 35.127 -50.695 37.292 0.100 2.265
+ 112 cb lys 23 36.621 -50.609 37.606 0.000 2.235
+ 113 cg lys 23 37.477 -50.337 36.368 0.000 2.235
+ 114 cd lys 23 38.971 -50.345 36.688 0.000 2.235
+ 115 ce lys 23 39.817 -49.901 35.496 0.250 2.235
+ 116 nz lys 23 41.245 -50.009 35.826 -0.300 1.650
+ 117 hz1 lys 23 41.448 -49.494 36.707 0.350 0.600
+ 118 hz2 lys 23 41.804 -49.595 35.049 0.350 0.600
+ 119 hz3 lys 23 41.489 -51.013 35.946 0.350 0.600
+ 120 c lys 23 34.761 -52.074 36.764 0.600 1.870
+ 121 o lys 23 34.895 -52.361 35.582 -0.550 1.550 1.000
+ 122 n glu 24 34.262 -52.912 37.700 -0.400 1.830
+ 123 h glu 24 34.162 -52.599 38.646 0.250 0.800
+ 124 ca glu 24 33.800 -54.243 37.293 0.100 2.265
+ 125 cb glu 24 33.534 -55.122 38.519 0.000 2.235
+ 126 cg glu 24 34.794 -55.422 39.338 0.000 2.235
+ 127 cd glu 24 34.452 -56.318 40.514 0.140 1.870
+ 128 oe1 glu 24 34.285 -57.518 40.309 -0.570 1.660
+ 129 oe2 glu 24 34.359 -55.814 41.632 -0.570 1.660
+ 130 c glu 24 32.582 -54.216 36.382 0.600 1.870
+ 131 o glu 24 32.455 -54.990 35.441 -0.550 1.550 -1.000
+ 132 n asp 25 31.698 -53.249 36.692 -0.400 1.830
+ 133 h asp 25 31.867 -52.643 37.469 0.250 0.800
+ 134 ca asp 25 30.512 -53.078 35.853 0.100 2.265
+ 135 cb asp 25 29.430 -52.287 36.596 0.000 2.235
+ 136 cg asp 25 28.870 -53.038 37.799 0.140 1.870
+ 137 od1 asp 25 29.168 -54.222 37.972 -0.570 1.660
+ 138 od2 asp 25 28.128 -52.423 38.564 -0.570 1.660
+ 139 c asp 25 30.804 -52.422 34.520 0.600 1.870
+ 140 o asp 25 30.239 -52.769 33.489 -0.550 1.550 -1.000
+ 141 n phe 26 31.757 -51.472 34.598 -0.400 1.830
+ 142 h phe 26 32.133 -51.242 35.496 0.250 0.800
+ 143 ca phe 26 32.240 -50.791 33.397 0.100 2.265
+ 144 cb phe 26 33.311 -49.769 33.799 0.000 2.235
+ 145 cg phe 26 33.878 -49.025 32.608 0.000 2.040
+ 146 cd1 phe 26 33.056 -48.132 31.886 0.000 1.990
+ 147 cd2 phe 26 35.228 -49.230 32.249 0.000 1.990
+ 148 ce1 phe 26 33.595 -47.425 30.793 0.000 1.990
+ 149 ce2 phe 26 35.767 -48.526 31.156 0.000 1.990
+ 150 cz phe 26 34.947 -47.626 30.443 0.000 1.990
+ 151 c phe 26 32.767 -51.742 32.339 0.600 1.870
+ 152 o phe 26 32.348 -51.718 31.190 -0.550 1.550 0.000
+ 153 n leu 27 33.702 -52.589 32.811 -0.400 1.830
+ 154 h leu 27 33.942 -52.555 33.781 0.250 0.800
+ 155 ca leu 27 34.370 -53.541 31.925 0.100 2.265
+ 156 cb leu 27 35.554 -54.187 32.647 0.000 2.235
+ 157 cg leu 27 36.644 -53.167 33.002 0.000 2.265
+ 158 cd1 leu 27 37.730 -53.763 33.898 0.000 2.165
+ 159 cd2 leu 27 37.233 -52.506 31.757 0.000 2.165
+ 160 c leu 27 33.459 -54.590 31.323 0.600 1.870
+ 161 o leu 27 33.648 -55.030 30.200 -0.550 1.550 0.000
+ 162 n lys 28 32.432 -54.934 32.119 -0.400 1.830
+ 163 h lys 28 32.351 -54.517 33.026 0.250 0.800
+ 164 ca lys 28 31.438 -55.909 31.678 0.100 2.265
+ 165 cb lys 28 30.550 -56.176 32.882 0.000 2.235
+ 166 cg lys 28 29.969 -57.578 33.040 0.000 2.235
+ 167 cd lys 28 29.380 -57.683 34.449 0.000 2.235
+ 168 ce lys 28 30.467 -57.502 35.517 0.250 2.235
+ 169 nz lys 28 29.857 -57.124 36.799 -0.300 1.650
+ 170 hz1 lys 28 29.029 -57.727 36.972 0.350 0.600
+ 171 hz2 lys 28 29.565 -56.125 36.758 0.350 0.600
+ 172 hz3 lys 28 30.546 -57.245 37.570 0.350 0.600
+ 173 c lys 28 30.635 -55.468 30.464 0.600 1.870
+ 174 o lys 28 30.490 -56.183 29.479 -0.550 1.550 1.000
+ 175 n lys 29 30.149 -54.215 30.592 -0.400 1.830
+ 176 h lys 29 30.335 -53.698 31.427 0.250 0.800
+ 177 ca lys 29 29.434 -53.586 29.480 0.100 2.265
+ 178 cb lys 29 28.668 -52.349 29.952 0.000 2.235
+ 179 cg lys 29 27.795 -52.524 31.197 0.000 2.235
+ 180 cd lys 29 26.541 -53.368 30.980 0.000 2.235
+ 181 ce lys 29 25.734 -53.483 32.276 0.250 2.235
+ 182 nz lys 29 24.479 -54.207 32.028 -0.300 1.650
+ 183 hz1 lys 29 24.683 -55.093 31.525 0.350 0.600
+ 184 hz2 lys 29 23.847 -53.617 31.450 0.350 0.600
+ 185 hz3 lys 29 24.015 -54.419 32.935 0.350 0.600
+ 186 c lys 29 30.336 -53.182 28.325 0.600 1.870
+ 187 o lys 29 29.911 -53.084 27.183 -0.550 1.550 1.000
+ 188 n trp 30 31.615 -52.957 28.688 -0.400 1.830
+ 189 h trp 30 31.874 -53.040 29.651 0.250 0.800
+ 190 ca trp 30 32.634 -52.616 27.695 0.100 2.265
+ 191 cb trp 30 33.894 -52.157 28.433 0.000 2.235
+ 192 cg trp 30 34.859 -51.413 27.542 -0.030 2.040
+ 193 cd2 trp 30 34.803 -50.029 27.137 0.100 2.040
+ 194 ce2 trp 30 35.965 -49.776 26.334 -0.040 2.040
+ 195 ce3 trp 30 33.880 -48.993 27.388 -0.030 1.990
+ 196 cd1 trp 30 36.035 -51.919 26.965 0.060 2.100
+ 197 ne1 trp 30 36.689 -50.960 26.257 -0.360 1.720
+ 198 he1 trp 30 37.535 -51.081 25.777 0.300 0.800
+ 199 cz2 trp 30 36.182 -48.489 25.797 0.000 1.990
+ 200 cz3 trp 30 34.107 -47.711 26.845 0.000 1.990
+ 201 ch2 trp 30 35.250 -47.459 26.053 0.000 1.990
+ 202 c trp 30 32.926 -53.753 26.732 0.600 1.870
+ 203 o trp 30 33.001 -53.562 25.526 -0.550 1.550 0.000
+ 204 n glu 31 33.058 -54.954 27.332 -0.400 1.830
+ 205 h glu 31 32.925 -55.026 28.322 0.250 0.800
+ 206 ca glu 31 33.310 -56.152 26.531 0.100 2.265
+ 207 cb glu 31 33.658 -57.330 27.439 0.000 2.235
+ 208 cg glu 31 34.970 -57.161 28.210 0.000 2.235
+ 209 cd glu 31 35.071 -58.256 29.255 0.140 1.870
+ 210 oe1 glu 31 34.564 -58.057 30.357 -0.570 1.660
+ 211 oe2 glu 31 35.656 -59.299 28.963 -0.570 1.660
+ 212 c glu 31 32.142 -56.518 25.642 0.600 1.870
+ 213 o glu 31 32.283 -56.748 24.447 -0.550 1.550 -1.000
+ 214 n thr 32 30.965 -56.530 26.295 -0.400 1.830
+ 215 h thr 32 30.928 -56.369 27.283 0.250 0.800
+ 216 ca thr 32 29.747 -56.809 25.536 0.100 2.265
+ 217 cb thr 32 29.175 -58.179 25.917 0.250 2.265
+ 218 og1 thr 32 28.963 -58.259 27.332 -0.650 1.550
+ 219 hg1 thr 32 29.814 -58.155 27.736 0.400 0.760
+ 220 cg2 thr 32 30.049 -59.338 25.431 0.000 2.165
+ 221 c thr 32 28.679 -55.732 25.677 0.600 1.870
+ 222 o thr 32 27.767 -55.838 26.493 -0.550 1.550 0.000
+ 223 n pro 33 28.810 -54.673 24.829 -0.250 1.830
+ 224 cd pro 33 29.899 -54.378 23.905 0.100 2.235
+ 225 ca pro 33 27.761 -53.649 24.789 0.100 2.265
+ 226 cb pro 33 28.385 -52.523 23.948 0.000 2.235
+ 227 cg pro 33 29.871 -52.860 23.833 0.000 2.235
+ 228 c pro 33 26.484 -54.167 24.154 0.600 1.870
+ 229 o pro 33 26.493 -55.109 23.369 -0.550 1.550 0.000
+ 230 n ser 34 25.381 -53.481 24.510 -0.400 1.830
+ 231 h ser 34 25.443 -52.721 25.160 0.250 0.800
+ 232 ca ser 34 24.151 -53.775 23.772 0.100 2.265
+ 233 cb ser 34 22.922 -53.301 24.558 0.250 2.235
+ 234 og ser 34 21.721 -53.765 23.927 -0.650 1.550
+ 235 hg ser 34 21.700 -53.387 23.058 0.400 0.760
+ 236 c ser 34 24.173 -53.157 22.386 0.600 1.870
+ 237 o ser 34 24.775 -52.112 22.167 -0.550 1.550 0.000
+ 238 n gln 35 23.499 -53.859 21.455 -0.400 1.830
+ 239 h gln 35 23.009 -54.698 21.692 0.250 0.800
+ 240 ca gln 35 23.454 -53.306 20.102 0.100 2.265
+ 241 cb gln 35 23.508 -54.432 19.055 0.000 2.235
+ 242 cg gln 35 24.663 -55.424 19.227 0.000 2.235
+ 243 cd gln 35 25.993 -54.744 18.988 0.550 1.870
+ 244 oe1 gln 35 26.229 -54.120 17.960 -0.550 1.550
+ 245 ne2 gln 35 26.863 -54.920 19.997 -0.600 1.830
+ 246 he21 gln 35 26.611 -55.454 20.806 0.300 0.800
+ 247 he22 gln 35 27.777 -54.520 19.943 0.300 0.800
+ 248 c gln 35 22.257 -52.387 19.906 0.600 1.870
+ 249 o gln 35 22.343 -51.178 20.092 -0.550 1.550 0.000
+ 250 n asn 36 21.125 -53.031 19.554 -0.400 1.830
+ 251 h asn 36 21.086 -54.026 19.459 0.250 0.800
+ 252 ca asn 36 19.899 -52.255 19.395 0.100 2.265
+ 253 cb asn 36 19.310 -52.431 17.989 0.000 2.235
+ 254 cg asn 36 20.167 -51.783 16.914 0.550 1.870
+ 255 od1 asn 36 21.212 -51.191 17.156 -0.550 1.550
+ 256 nd2 asn 36 19.647 -51.919 15.684 -0.600 1.830
+ 257 hd21 asn 36 18.788 -52.414 15.550 0.300 0.800
+ 258 hd22 asn 36 20.114 -51.532 14.889 0.300 0.800
+ 259 c asn 36 18.869 -52.655 20.428 0.600 1.870
+ 260 o asn 36 18.805 -53.802 20.855 -0.550 1.550 0.000
+ 261 n thr 37 18.056 -51.648 20.797 -0.400 1.830
+ 262 h thr 37 18.262 -50.718 20.489 0.250 0.800
+ 263 ca thr 37 16.966 -51.944 21.731 0.100 2.265
+ 264 cb thr 37 17.477 -51.845 23.183 0.250 2.265
+ 265 og1 thr 37 16.488 -52.304 24.108 -0.650 1.550
+ 266 hg1 thr 37 15.716 -51.768 23.974 0.400 0.760
+ 267 cg2 thr 37 17.965 -50.444 23.550 0.000 2.165
+ 268 c thr 37 15.685 -51.136 21.509 0.600 1.870
+ 269 o thr 37 14.766 -51.154 22.319 -0.550 1.550 0.000
+ 270 n ala 38 15.671 -50.430 20.358 -0.400 1.830
+ 271 h ala 38 16.449 -50.451 19.734 0.250 0.800
+ 272 ca ala 38 14.498 -49.621 20.033 0.100 2.265
+ 273 cb ala 38 14.556 -48.269 20.749 0.000 2.165
+ 274 c ala 38 14.368 -49.381 18.545 0.600 1.870
+ 275 o ala 38 15.218 -49.771 17.757 -0.550 1.550 0.000
+ 276 n gln 39 13.247 -48.719 18.199 -0.400 1.830
+ 277 h gln 39 12.587 -48.448 18.900 0.250 0.800
+ 278 ca gln 39 13.017 -48.361 16.800 0.100 2.265
+ 279 cb gln 39 11.957 -49.276 16.184 0.000 2.235
+ 280 cg gln 39 12.471 -50.706 15.991 0.000 2.235
+ 281 cd gln 39 11.347 -51.599 15.513 0.550 1.870
+ 282 oe1 gln 39 10.736 -52.340 16.276 -0.550 1.550
+ 283 ne2 gln 39 11.106 -51.502 14.196 -0.600 1.830
+ 284 he21 gln 39 11.650 -50.882 13.631 0.300 0.800
+ 285 he22 gln 39 10.385 -52.048 13.770 0.300 0.800
+ 286 c gln 39 12.647 -46.897 16.653 0.600 1.870
+ 287 o gln 39 12.389 -46.202 17.628 -0.550 1.550 0.000
+ 288 n leu 40 12.668 -46.454 15.379 -0.400 1.830
+ 289 h leu 40 12.823 -47.097 14.629 0.250 0.800
+ 290 ca leu 40 12.552 -45.016 15.132 0.100 2.265
+ 291 cb leu 40 13.079 -44.700 13.721 0.000 2.235
+ 292 cg leu 40 13.454 -43.237 13.428 0.000 2.265
+ 293 cd1 leu 40 12.311 -42.456 12.778 0.000 2.165
+ 294 cd2 leu 40 14.052 -42.524 14.646 0.000 2.165
+ 295 c leu 40 11.187 -44.408 15.425 0.600 1.870
+ 296 o leu 40 11.077 -43.385 16.092 -0.550 1.550 0.000
+ 297 n asp 41 10.143 -45.100 14.927 -0.400 1.830
+ 298 h asp 41 10.274 -45.929 14.384 0.250 0.800
+ 299 ca asp 41 8.820 -44.599 15.292 0.100 2.265
+ 300 cb asp 41 7.891 -44.449 14.087 0.000 2.235
+ 301 cg asp 41 7.834 -42.983 13.720 0.140 1.870
+ 302 od1 asp 41 7.070 -42.248 14.344 -0.570 1.660
+ 303 od2 asp 41 8.570 -42.579 12.821 -0.570 1.660
+ 304 c asp 41 8.126 -45.297 16.441 0.600 1.870
+ 305 o asp 41 6.916 -45.485 16.453 -0.550 1.550 -1.000
+ 306 n gln 42 8.967 -45.592 17.453 -0.400 1.830
+ 307 h gln 42 9.956 -45.517 17.323 0.250 0.800
+ 308 ca gln 42 8.398 -45.692 18.796 0.100 2.265
+ 309 cb gln 42 9.248 -46.616 19.662 0.000 2.235
+ 310 cg gln 42 9.383 -48.035 19.114 0.000 2.235
+ 311 cd gln 42 10.209 -48.842 20.087 0.550 1.870
+ 312 oe1 gln 42 11.294 -48.450 20.504 -0.550 1.550
+ 313 ne2 gln 42 9.624 -49.990 20.460 -0.600 1.830
+ 314 he21 gln 42 8.754 -50.288 20.065 0.300 0.800
+ 315 he22 gln 42 10.060 -50.559 21.156 0.300 0.800
+ 316 c gln 42 8.284 -44.330 19.470 0.600 1.870
+ 317 o gln 42 7.898 -44.218 20.625 -0.550 1.550 0.000
+ 318 n phe 43 8.654 -43.296 18.681 -0.400 1.830
+ 319 h phe 43 8.963 -43.444 17.743 0.250 0.800
+ 320 ca phe 43 8.696 -41.945 19.222 0.100 2.265
+ 321 cb phe 43 10.149 -41.489 19.404 0.000 2.235
+ 322 cg phe 43 10.928 -42.465 20.257 0.000 2.040
+ 323 cd1 phe 43 10.815 -42.402 21.663 0.000 1.990
+ 324 cd2 phe 43 11.753 -43.428 19.631 0.000 1.990
+ 325 ce1 phe 43 11.530 -43.321 22.456 0.000 1.990
+ 326 ce2 phe 43 12.469 -44.347 20.424 0.000 1.990
+ 327 cz phe 43 12.346 -44.285 21.828 0.000 1.990
+ 328 c phe 43 7.985 -40.954 18.326 0.600 1.870
+ 329 o phe 43 8.059 -41.019 17.104 -0.550 1.550 0.000
+ 330 n asp 44 7.303 -40.017 19.009 -0.400 1.830
+ 331 h asp 44 7.265 -40.078 20.005 0.250 0.800
+ 332 ca asp 44 6.799 -38.824 18.332 0.100 2.265
+ 333 cb asp 44 5.416 -38.419 18.855 0.000 2.235
+ 334 cg asp 44 4.370 -39.454 18.485 0.140 1.870
+ 335 od1 asp 44 4.172 -39.693 17.296 -0.570 1.660
+ 336 od2 asp 44 3.758 -40.016 19.392 -0.570 1.660
+ 337 c asp 44 7.768 -37.682 18.535 0.600 1.870
+ 338 o asp 44 8.198 -37.385 19.643 -0.550 1.550 -1.000
+ 339 n arg 45 8.131 -37.080 17.393 -0.400 1.830
+ 340 h arg 45 7.661 -37.283 16.534 0.250 0.800
+ 341 ca arg 45 9.263 -36.161 17.447 0.100 2.265
+ 342 cb arg 45 10.185 -36.472 16.267 0.000 2.235
+ 343 cg arg 45 10.668 -37.926 16.362 0.000 2.235
+ 344 cd arg 45 11.440 -38.443 15.150 0.100 2.235
+ 345 ne arg 45 10.588 -38.512 13.960 -0.400 1.830
+ 346 he arg 45 10.542 -37.727 13.343 0.300 0.800
+ 347 cz arg 45 9.861 -39.624 13.708 0.500 1.870
+ 348 nh1 arg 45 9.847 -40.649 14.562 -0.450 1.830
+ 349 hh11 arg 45 10.373 -40.628 15.411 0.350 0.600
+ 350 hh12 arg 45 9.294 -41.456 14.343 0.350 0.600
+ 351 nh2 arg 45 9.148 -39.698 12.586 -0.450 1.830
+ 352 hh21 arg 45 9.139 -38.936 11.938 0.350 0.600
+ 353 hh22 arg 45 8.616 -40.525 12.385 0.350 0.600
+ 354 c arg 45 8.850 -34.706 17.540 0.600 1.870
+ 355 o arg 45 8.020 -34.223 16.780 -0.550 1.550 1.000
+ 356 n ile 46 9.437 -34.053 18.563 -0.400 1.830
+ 357 h ile 46 10.187 -34.475 19.071 0.250 0.800
+ 358 ca ile 46 8.879 -32.767 18.980 0.100 2.265
+ 359 cb ile 46 8.536 -32.785 20.485 0.000 2.265
+ 360 cg2 ile 46 7.701 -31.552 20.857 0.000 2.165
+ 361 cg1 ile 46 7.798 -34.070 20.876 0.000 2.235
+ 362 cd1 ile 46 7.613 -34.229 22.385 0.000 2.165
+ 363 c ile 46 9.722 -31.550 18.613 0.600 1.870
+ 364 o ile 46 9.371 -30.811 17.702 -0.550 1.550 0.000
+ 365 n lys 47 10.825 -31.355 19.370 -0.400 1.830
+ 366 h lys 47 11.081 -32.015 20.077 0.250 0.800
+ 367 ca lys 47 11.553 -30.091 19.218 0.100 2.265
+ 368 cb lys 47 10.998 -29.039 20.194 0.000 2.235
+ 369 cg lys 47 11.763 -27.709 20.174 0.000 2.235
+ 370 cd lys 47 11.201 -26.623 21.087 0.000 2.235
+ 371 ce lys 47 12.063 -25.356 21.083 0.250 2.235
+ 372 nz lys 47 12.177 -24.814 19.718 -0.300 1.650
+ 373 hz1 lys 47 11.246 -24.816 19.255 0.350 0.600
+ 374 hz2 lys 47 12.836 -25.399 19.163 0.350 0.600
+ 375 hz3 lys 47 12.531 -23.837 19.772 0.350 0.600
+ 376 c lys 47 13.048 -30.241 19.410 0.600 1.870
+ 377 o lys 47 13.496 -30.794 20.402 -0.550 1.550 1.000
+ 378 n thr 48 13.806 -29.696 18.437 -0.400 1.830
+ 379 h thr 48 13.376 -29.238 17.657 0.250 0.800
+ 380 ca thr 48 15.261 -29.736 18.584 0.100 2.265
+ 381 cb thr 48 15.934 -29.284 17.284 0.250 2.265
+ 382 og1 thr 48 15.443 -30.064 16.189 -0.650 1.550
+ 383 hg1 thr 48 15.500 -30.974 16.454 0.400 0.760
+ 384 cg2 thr 48 17.459 -29.384 17.349 0.000 2.165
+ 385 c thr 48 15.797 -28.967 19.784 0.600 1.870
+ 386 o thr 48 15.646 -27.758 19.912 -0.550 1.550 0.000
+ 387 n leu 49 16.433 -29.773 20.656 -0.400 1.830
+ 388 h leu 49 16.496 -30.747 20.439 0.250 0.800
+ 389 ca leu 49 17.089 -29.258 21.860 0.100 2.265
+ 390 cb leu 49 17.374 -30.401 22.833 0.000 2.235
+ 391 cg leu 49 16.136 -31.181 23.255 0.000 2.265
+ 392 cd1 leu 49 16.515 -32.447 24.018 0.000 2.165
+ 393 cd2 leu 49 15.153 -30.303 24.023 0.000 2.165
+ 394 c leu 49 18.395 -28.540 21.592 0.600 1.870
+ 395 o leu 49 18.717 -27.537 22.214 -0.550 1.550 0.000
+ 396 n gly 50 19.131 -29.130 20.631 -0.400 1.830
+ 397 h gly 50 18.788 -29.959 20.187 0.250 0.800
+ 398 ca gly 50 20.449 -28.602 20.287 0.100 2.235
+ 399 c gly 50 20.958 -29.211 18.999 0.600 1.870
+ 400 o gly 50 20.478 -30.247 18.559 -0.550 1.550 0.000
+ 401 n thr 51 21.948 -28.516 18.407 -0.400 1.830
+ 402 h thr 51 22.288 -27.666 18.809 0.250 0.800
+ 403 ca thr 51 22.504 -29.037 17.155 0.100 2.265
+ 404 cb thr 51 22.263 -28.048 16.010 0.250 2.265
+ 405 og1 thr 51 22.816 -26.769 16.339 -0.650 1.550
+ 406 hg1 thr 51 23.732 -26.913 16.536 0.400 0.760
+ 407 cg2 thr 51 20.780 -27.915 15.648 0.000 2.165
+ 408 c thr 51 23.977 -29.404 17.239 0.600 1.870
+ 409 o thr 51 24.667 -29.090 18.202 -0.550 1.550 0.000
+ 410 n gly 52 24.418 -30.074 16.154 -0.400 1.830
+ 411 h gly 52 23.753 -30.349 15.461 0.250 0.800
+ 412 ca gly 52 25.824 -30.445 15.984 0.100 2.235
+ 413 c gly 52 26.218 -30.540 14.519 0.600 1.870
+ 414 o gly 52 25.415 -30.328 13.616 -0.550 1.550 0.000
+ 415 n ser 53 27.511 -30.863 14.320 -0.400 1.830
+ 416 h ser 53 28.104 -31.114 15.085 0.250 0.800
+ 417 ca ser 53 28.015 -30.888 12.945 0.100 2.265
+ 418 cb ser 53 29.558 -30.884 12.929 0.250 2.235
+ 419 og ser 53 30.115 -32.181 13.201 -0.650 1.550
+ 420 hg ser 53 30.343 -32.235 14.124 0.400 0.760
+ 421 c ser 53 27.420 -31.974 12.051 0.600 1.870
+ 422 o ser 53 27.203 -31.777 10.859 -0.550 1.550 0.000
+ 423 n phe 54 27.143 -33.122 12.709 -0.400 1.830
+ 424 h phe 54 27.332 -33.202 13.688 0.250 0.800
+ 425 ca phe 54 26.482 -34.213 12.001 0.100 2.265
+ 426 cb phe 54 27.480 -35.292 11.539 0.000 2.235
+ 427 cg phe 54 28.420 -35.797 12.613 0.000 2.040
+ 428 cd1 phe 54 29.668 -35.160 12.789 0.000 1.990
+ 429 cd2 phe 54 28.055 -36.917 13.389 0.000 1.990
+ 430 ce1 phe 54 30.579 -35.675 13.729 0.000 1.990
+ 431 ce2 phe 54 28.970 -37.438 14.324 0.000 1.990
+ 432 cz phe 54 30.229 -36.822 14.472 0.000 1.990
+ 433 c phe 54 25.274 -34.763 12.734 0.600 1.870
+ 434 o phe 54 25.129 -35.954 12.988 -0.550 1.550 0.000
+ 435 n gly 55 24.392 -33.795 13.034 -0.400 1.830
+ 436 h gly 55 24.597 -32.838 12.822 0.250 0.800
+ 437 ca gly 55 23.086 -34.173 13.553 0.100 2.235
+ 438 c gly 55 22.566 -33.222 14.606 0.600 1.870
+ 439 o gly 55 22.970 -32.068 14.687 -0.550 1.550 0.000
+ 440 n arg 56 21.634 -33.776 15.404 -0.400 1.830
+ 441 h arg 56 21.363 -34.729 15.255 0.250 0.800
+ 442 ca arg 56 20.960 -32.967 16.420 0.100 2.265
+ 443 cb arg 56 19.874 -32.092 15.768 0.000 2.235
+ 444 cg arg 56 18.848 -32.869 14.934 0.000 2.235
+ 445 cd arg 56 17.806 -31.979 14.249 0.100 2.235
+ 446 ne arg 56 18.408 -31.112 13.234 -0.400 1.830
+ 447 he arg 56 19.109 -31.472 12.618 0.300 0.800
+ 448 cz arg 56 17.945 -29.857 13.045 0.500 1.870
+ 449 nh1 arg 56 17.026 -29.335 13.849 -0.450 1.830
+ 450 hh11 arg 56 16.652 -29.855 14.620 0.350 0.600
+ 451 hh12 arg 56 16.700 -28.404 13.684 0.350 0.600
+ 452 nh2 arg 56 18.404 -29.120 12.037 -0.450 1.830
+ 453 hh21 arg 56 18.043 -28.196 11.892 0.350 0.600
+ 454 hh22 arg 56 19.100 -29.481 11.413 0.350 0.600
+ 455 c arg 56 20.377 -33.812 17.540 0.600 1.870
+ 456 o arg 56 19.969 -34.951 17.336 -0.550 1.550 1.000
+ 457 n val 57 20.348 -33.186 18.732 -0.400 1.830
+ 458 h val 57 20.738 -32.270 18.831 0.250 0.800
+ 459 ca val 57 19.602 -33.808 19.825 0.100 2.265
+ 460 cb val 57 20.343 -33.645 21.164 0.000 2.265
+ 461 cg1 val 57 19.689 -34.471 22.271 0.000 2.165
+ 462 cg2 val 57 21.824 -33.998 21.039 0.000 2.165
+ 463 c val 57 18.209 -33.208 19.912 0.600 1.870
+ 464 o val 57 18.049 -31.993 19.896 -0.550 1.550 0.000
+ 465 n met 58 17.209 -34.112 19.985 -0.400 1.830
+ 466 h met 58 17.403 -35.093 19.965 0.250 0.800
+ 467 ca met 58 15.841 -33.602 20.087 0.100 2.265
+ 468 cb met 58 15.026 -33.857 18.820 0.000 2.235
+ 469 cg met 58 15.684 -33.430 17.509 0.060 2.235
+ 470 sd met 58 14.545 -33.511 16.117 -0.120 1.970
+ 471 ce met 58 13.775 -35.090 16.504 0.060 2.165
+ 472 c met 58 15.047 -34.145 21.255 0.600 1.870
+ 473 o met 58 15.303 -35.217 21.785 -0.550 1.550 0.000
+ 474 n leu 59 14.027 -33.342 21.600 -0.400 1.830
+ 475 h leu 59 13.951 -32.456 21.151 0.250 0.800
+ 476 ca leu 59 12.976 -33.815 22.494 0.100 2.265
+ 477 cb leu 59 12.266 -32.621 23.140 0.000 2.235
+ 478 cg leu 59 11.121 -32.953 24.106 0.000 2.265
+ 479 cd1 leu 59 11.548 -33.891 25.233 0.000 2.165
+ 480 cd2 leu 59 10.477 -31.681 24.654 0.000 2.165
+ 481 c leu 59 11.992 -34.686 21.746 0.600 1.870
+ 482 o leu 59 11.394 -34.282 20.757 -0.550 1.550 0.000
+ 483 n val 60 11.872 -35.907 22.281 -0.400 1.830
+ 484 h val 60 12.432 -36.150 23.071 0.250 0.800
+ 485 ca val 60 10.900 -36.851 21.747 0.100 2.265
+ 486 cb val 60 11.614 -38.007 21.030 0.000 2.265
+ 487 cg1 val 60 12.337 -37.496 19.785 0.000 2.165
+ 488 cg2 val 60 12.559 -38.779 21.957 0.000 2.165
+ 489 c val 60 9.994 -37.361 22.851 0.600 1.870
+ 490 o val 60 10.192 -37.075 24.026 -0.550 1.550 0.000
+ 491 n lys 61 8.997 -38.146 22.415 -0.400 1.830
+ 492 h lys 61 8.850 -38.291 21.436 0.250 0.800
+ 493 ca lys 61 8.149 -38.797 23.406 0.100 2.265
+ 494 cb lys 61 6.796 -38.080 23.473 0.000 2.235
+ 495 cg lys 61 5.836 -38.565 24.564 0.000 2.235
+ 496 cd lys 61 4.461 -37.906 24.429 0.000 2.235
+ 497 ce lys 61 3.428 -38.467 25.407 0.250 2.235
+ 498 nz lys 61 2.151 -37.755 25.221 -0.300 1.650
+ 499 hz1 lys 61 1.914 -37.714 24.210 0.350 0.600
+ 500 hz2 lys 61 2.225 -36.787 25.593 0.350 0.600
+ 501 hz3 lys 61 1.393 -38.253 25.727 0.350 0.600
+ 502 c lys 61 7.972 -40.251 23.034 0.600 1.870
+ 503 o lys 61 7.699 -40.578 21.887 -0.550 1.550 1.000
+ 504 n hsd 62 8.130 -41.111 24.055 -0.400 1.830
+ 505 h hsd 62 8.376 -40.783 24.966 0.250 0.800
+ 506 ca hsd 62 7.780 -42.506 23.808 0.100 2.265
+ 507 cb hsd 62 8.456 -43.404 24.850 0.000 2.235
+ 508 cg hsd 62 8.333 -44.855 24.454 0.100 2.040
+ 509 nd1 hsd 62 8.801 -45.354 23.298 -0.400 1.720
+ 510 ce1 hsd 62 8.512 -46.693 23.288 0.300 2.100
+ 511 cd2 hsd 62 7.743 -45.890 25.183 0.100 2.100
+ 512 ne2 hsd 62 7.862 -47.023 24.447 -0.400 1.720
+ 513 he2 hsd 62 7.534 -47.912 24.692 0.300 0.800
+ 514 c hsd 62 6.271 -42.678 23.740 0.600 1.870
+ 515 o hsd 62 5.521 -42.222 24.596 -0.550 1.550 0.000
+ 516 n lys 63 5.879 -43.307 22.616 -0.400 1.830
+ 517 h lys 63 6.590 -43.713 22.041 0.250 0.800
+ 518 ca lys 63 4.491 -43.254 22.140 0.100 2.265
+ 519 cb lys 63 4.360 -44.044 20.835 0.000 2.235
+ 520 cg lys 63 4.604 -43.199 19.583 0.000 2.235
+ 521 cd lys 63 4.639 -44.054 18.316 0.000 2.235
+ 522 ce lys 63 4.537 -43.256 17.008 0.250 2.235
+ 523 nz lys 63 5.616 -42.263 16.899 -0.300 1.650
+ 524 hz1 lys 63 6.542 -42.727 16.796 0.350 0.600
+ 525 hz2 lys 63 5.611 -41.654 17.743 0.350 0.600
+ 526 hz3 lys 63 5.450 -41.663 16.066 0.350 0.600
+ 527 c lys 63 3.387 -43.652 23.105 0.600 1.870
+ 528 o lys 63 2.400 -42.941 23.260 -0.550 1.550 1.000
+ 529 n glu 64 3.588 -44.823 23.738 -0.400 1.830
+ 530 h glu 64 4.433 -45.344 23.614 0.250 0.800
+ 531 ca glu 64 2.528 -45.256 24.644 0.100 2.265
+ 532 cb glu 64 2.142 -46.709 24.361 0.000 2.235
+ 533 cg glu 64 0.725 -47.038 24.839 0.000 2.235
+ 534 cd glu 64 0.364 -48.451 24.430 0.140 1.870
+ 535 oe1 glu 64 -0.258 -48.618 23.383 -0.570 1.660
+ 536 oe2 glu 64 0.706 -49.379 25.161 -0.570 1.660
+ 537 c glu 64 2.834 -45.005 26.108 0.600 1.870
+ 538 o glu 64 2.036 -44.436 26.844 -0.550 1.550 -1.000
+ 539 n ser 65 4.062 -45.414 26.479 -0.400 1.830
+ 540 h ser 65 4.655 -45.897 25.835 0.250 0.800
+ 541 ca ser 65 4.583 -44.956 27.765 0.100 2.265
+ 542 cb ser 65 5.631 -45.935 28.295 0.250 2.235
+ 543 og ser 65 5.077 -47.253 28.345 -0.650 1.550
+ 544 hg ser 65 5.758 -47.827 28.671 0.400 0.760
+ 545 c ser 65 5.168 -43.565 27.630 0.600 1.870
+ 546 o ser 65 6.230 -43.375 27.053 -0.550 1.550 0.000
+ 547 n gly 66 4.397 -42.599 28.165 -0.400 1.830
+ 548 h gly 66 3.619 -42.849 28.741 0.250 0.800
+ 549 ca gly 66 4.611 -41.198 27.798 0.100 2.235
+ 550 c gly 66 5.781 -40.442 28.412 0.600 1.870
+ 551 o gly 66 5.740 -39.228 28.567 -0.550 1.550 0.000
+ 552 n asn 67 6.843 -41.213 28.725 -0.400 1.830
+ 553 h asn 67 6.795 -42.207 28.619 0.250 0.800
+ 554 ca asn 67 8.093 -40.588 29.152 0.100 2.265
+ 555 cb asn 67 9.099 -41.638 29.636 0.000 2.235
+ 556 cg asn 67 8.532 -42.510 30.742 0.550 1.870
+ 557 od1 asn 67 7.763 -42.079 31.592 -0.550 1.550
+ 558 nd2 asn 67 8.958 -43.783 30.675 -0.600 1.830
+ 559 hd21 asn 67 9.586 -44.075 29.952 0.300 0.800
+ 560 hd22 asn 67 8.650 -44.455 31.348 0.300 0.800
+ 561 c asn 67 8.731 -39.793 28.033 0.600 1.870
+ 562 o asn 67 8.695 -40.175 26.870 -0.550 1.550 0.000
+ 563 n his 68 9.312 -38.660 28.455 -0.400 1.830
+ 564 h his 68 9.323 -38.430 29.427 0.250 0.800
+ 565 ca his 68 10.026 -37.847 27.477 0.100 2.265
+ 566 cb his 68 9.755 -36.361 27.712 0.000 2.235
+ 567 cg his 68 8.335 -36.029 27.316 0.100 2.040
+ 568 nd1 his 68 7.250 -36.371 28.037 -0.400 1.720
+ 569 hd1 his 68 7.240 -36.874 28.876 0.300 0.800
+ 570 cd2 his 68 7.918 -35.334 26.178 0.100 2.100
+ 571 ne2 his 68 6.567 -35.258 26.220 -0.400 1.720
+ 572 ce1 his 68 6.154 -35.894 27.364 0.300 2.100
+ 573 c his 68 11.510 -38.133 27.482 0.600 1.870
+ 574 o his 68 12.112 -38.419 28.510 -0.550 1.550 0.000
+ 575 n tyr 69 12.061 -38.062 26.258 -0.400 1.830
+ 576 h tyr 69 11.493 -37.838 25.466 0.250 0.800
+ 577 ca tyr 69 13.477 -38.383 26.096 0.100 2.265
+ 578 cb tyr 69 13.664 -39.780 25.497 0.000 2.235
+ 579 cg tyr 69 13.175 -40.868 26.420 0.000 2.040
+ 580 cd1 tyr 69 11.949 -41.498 26.126 0.000 1.990
+ 581 ce1 tyr 69 11.492 -42.523 26.971 0.000 1.990
+ 582 cd2 tyr 69 13.955 -41.231 27.537 0.000 1.990
+ 583 ce2 tyr 69 13.494 -42.252 28.382 0.000 1.990
+ 584 cz tyr 69 12.268 -42.883 28.090 0.250 2.040
+ 585 oh tyr 69 11.802 -43.880 28.923 -0.650 1.550
+ 586 hh tyr 69 12.456 -44.075 29.582 0.400 0.760
+ 587 c tyr 69 14.205 -37.387 25.220 0.600 1.870
+ 588 o tyr 69 13.619 -36.516 24.591 -0.550 1.550 0.000
+ 589 n ala 70 15.528 -37.602 25.192 -0.400 1.830
+ 590 h ala 70 15.916 -38.294 25.797 0.250 0.800
+ 591 ca ala 70 16.350 -36.977 24.164 0.100 2.265
+ 592 cb ala 70 17.616 -36.395 24.787 0.000 2.165
+ 593 c ala 70 16.750 -38.003 23.123 0.600 1.870
+ 594 o ala 70 16.781 -39.195 23.396 -0.550 1.550 0.000
+ 595 n met 71 17.055 -37.495 21.918 -0.400 1.830
+ 596 h met 71 16.968 -36.514 21.746 0.250 0.800
+ 597 ca met 71 17.464 -38.421 20.863 0.100 2.265
+ 598 cb met 71 16.283 -38.730 19.932 0.000 2.235
+ 599 cg met 71 16.591 -39.803 18.879 0.060 2.235
+ 600 sd met 71 15.271 -40.034 17.676 -0.120 1.970
+ 601 ce met 71 14.065 -40.815 18.754 0.060 2.165
+ 602 c met 71 18.640 -37.881 20.080 0.600 1.870
+ 603 o met 71 18.545 -36.856 19.413 -0.550 1.550 0.000
+ 604 n lys 72 19.757 -38.625 20.189 -0.400 1.830
+ 605 h lys 72 19.783 -39.476 20.716 0.250 0.800
+ 606 ca lys 72 20.911 -38.170 19.423 0.100 2.265
+ 607 cb lys 72 22.195 -38.388 20.223 0.000 2.235
+ 608 cg lys 72 23.262 -37.364 19.843 0.000 2.235
+ 609 cd lys 72 24.539 -37.483 20.673 0.000 2.235
+ 610 ce lys 72 25.438 -36.283 20.399 0.250 2.235
+ 611 nz lys 72 26.759 -36.444 21.016 -0.300 1.650
+ 612 hz1 lys 72 27.281 -37.227 20.567 0.350 0.600
+ 613 hz2 lys 72 26.679 -36.638 22.037 0.350 0.600
+ 614 hz3 lys 72 27.309 -35.563 20.917 0.350 0.600
+ 615 c lys 72 20.982 -38.783 18.039 0.600 1.870
+ 616 o lys 72 21.356 -39.936 17.866 -0.550 1.550 1.000
+ 617 n ile 73 20.570 -37.942 17.070 -0.400 1.830
+ 618 h ile 73 20.314 -37.006 17.316 0.250 0.800
+ 619 ca ile 73 20.513 -38.389 15.677 0.100 2.265
+ 620 cb ile 73 19.281 -37.779 14.989 0.000 2.265
+ 621 cg2 ile 73 19.080 -38.380 13.592 0.000 2.165
+ 622 cg1 ile 73 18.029 -37.975 15.847 0.000 2.235
+ 623 cd1 ile 73 16.814 -37.217 15.314 0.000 2.165
+ 624 c ile 73 21.781 -38.019 14.929 0.600 1.870
+ 625 o ile 73 22.156 -36.856 14.858 -0.550 1.550 0.000
+ 626 n leu 74 22.428 -39.068 14.386 -0.400 1.830
+ 627 h leu 74 22.049 -39.989 14.470 0.250 0.800
+ 628 ca leu 74 23.686 -38.823 13.680 0.100 2.265
+ 629 cb leu 74 24.892 -39.467 14.383 0.000 2.235
+ 630 cg leu 74 25.109 -39.114 15.861 0.000 2.265
+ 631 cd1 leu 74 24.346 -40.037 16.812 0.000 2.165
+ 632 cd2 leu 74 26.589 -39.128 16.229 0.000 2.165
+ 633 c leu 74 23.628 -39.302 12.245 0.600 1.870
+ 634 o leu 74 23.305 -40.451 11.975 -0.550 1.550 0.000
+ 635 n asp 75 23.951 -38.371 11.326 -0.400 1.830
+ 636 h asp 75 24.258 -37.459 11.603 0.250 0.800
+ 637 ca asp 75 23.909 -38.772 9.918 0.100 2.265
+ 638 cb asp 75 23.741 -37.539 9.018 0.000 2.235
+ 639 cg asp 75 23.485 -37.942 7.573 0.140 1.870
+ 640 od1 asp 75 24.451 -38.188 6.853 -0.570 1.660
+ 641 od2 asp 75 22.325 -38.007 7.174 -0.570 1.660
+ 642 c asp 75 25.112 -39.606 9.510 0.600 1.870
+ 643 o asp 75 26.240 -39.130 9.476 -0.550 1.550 -1.000
+ 644 n lys 76 24.799 -40.878 9.190 -0.400 1.830
+ 645 h lys 76 23.840 -41.154 9.252 0.250 0.800
+ 646 ca lys 76 25.833 -41.859 8.833 0.100 2.265
+ 647 cb lys 76 25.204 -43.168 8.353 0.000 2.235
+ 648 cg lys 76 24.675 -44.072 9.463 0.000 2.235
+ 649 cd lys 76 24.098 -45.347 8.865 0.000 2.235
+ 650 ce lys 76 23.776 -46.442 9.876 0.250 2.235
+ 651 nz lys 76 23.271 -47.606 9.137 -0.300 1.650
+ 652 hz1 lys 76 23.853 -47.749 8.285 0.350 0.600
+ 653 hz2 lys 76 22.284 -47.431 8.859 0.350 0.600
+ 654 hz3 lys 76 23.310 -48.454 9.738 0.350 0.600
+ 655 c lys 76 26.850 -41.418 7.794 0.600 1.870
+ 656 o lys 76 28.054 -41.475 8.013 -0.550 1.550 1.000
+ 657 n gln 77 26.298 -40.966 6.649 -0.400 1.830
+ 658 h gln 77 25.301 -40.926 6.569 0.250 0.800
+ 659 ca gln 77 27.158 -40.516 5.549 0.100 2.265
+ 660 cb gln 77 26.315 -40.222 4.303 0.000 2.235
+ 661 cg gln 77 25.556 -41.439 3.762 0.000 2.235
+ 662 cd gln 77 24.694 -41.039 2.576 0.550 1.870
+ 663 oe1 gln 77 23.490 -41.265 2.543 -0.550 1.550
+ 664 ne2 gln 77 25.369 -40.434 1.583 -0.600 1.830
+ 665 he21 gln 77 24.881 -40.116 0.771 0.300 0.800
+ 666 he22 gln 77 26.357 -40.287 1.632 0.300 0.800
+ 667 c gln 77 28.045 -39.321 5.875 0.600 1.870
+ 668 o gln 77 29.117 -39.135 5.312 -0.550 1.550 0.000
+ 669 n lys 78 27.541 -38.532 6.842 -0.400 1.830
+ 670 h lys 78 26.671 -38.764 7.281 0.250 0.800
+ 671 ca lys 78 28.300 -37.377 7.309 0.100 2.265
+ 672 cb lys 78 27.316 -36.348 7.857 0.000 2.235
+ 673 cg lys 78 27.597 -34.916 7.416 0.000 2.235
+ 674 cd lys 78 26.530 -33.951 7.935 0.000 2.235
+ 675 ce lys 78 26.761 -32.510 7.475 0.250 2.235
+ 676 nz lys 78 28.031 -32.015 8.026 -0.300 1.650
+ 677 hz1 lys 78 28.797 -32.661 7.748 0.350 0.600
+ 678 hz2 lys 78 27.963 -31.973 9.064 0.350 0.600
+ 679 hz3 lys 78 28.229 -31.065 7.654 0.350 0.600
+ 680 c lys 78 29.398 -37.698 8.316 0.600 1.870
+ 681 o lys 78 30.387 -36.985 8.423 -0.550 1.550 1.000
+ 682 n val 79 29.191 -38.826 9.031 -0.400 1.830
+ 683 h val 79 28.366 -39.370 8.873 0.250 0.800
+ 684 ca val 79 30.230 -39.305 9.948 0.100 2.265
+ 685 cb val 79 29.661 -40.391 10.877 0.000 2.265
+ 686 cg1 val 79 30.695 -40.838 11.907 0.000 2.165
+ 687 cg2 val 79 28.373 -39.959 11.573 0.000 2.165
+ 688 c val 79 31.443 -39.848 9.202 0.600 1.870
+ 689 o val 79 32.597 -39.566 9.510 -0.550 1.550 0.000
+ 690 n val 80 31.090 -40.656 8.182 -0.400 1.830
+ 691 h val 80 30.118 -40.787 7.987 0.250 0.800
+ 692 ca val 80 32.128 -41.315 7.392 0.100 2.265
+ 693 cb val 80 31.559 -42.530 6.639 0.000 2.265
+ 694 cg1 val 80 32.658 -43.393 6.007 0.000 2.165
+ 695 cg2 val 80 30.699 -43.394 7.562 0.000 2.165
+ 696 c val 80 32.877 -40.384 6.451 0.600 1.870
+ 697 o val 80 34.055 -40.591 6.181 -0.550 1.550 0.000
+ 698 n lys 81 32.158 -39.329 5.991 -0.400 1.830
+ 699 h lys 81 31.183 -39.246 6.203 0.250 0.800
+ 700 ca lys 81 32.809 -38.354 5.107 0.100 2.265
+ 701 cb lys 81 31.889 -37.161 4.839 0.000 2.235
+ 702 cg lys 81 32.387 -36.360 3.635 0.000 2.235
+ 703 cd lys 81 32.462 -37.280 2.415 0.000 2.235
+ 704 ce lys 81 33.100 -36.643 1.186 0.250 2.235
+ 705 nz lys 81 32.878 -37.540 0.045 -0.300 1.650
+ 706 hz1 lys 81 31.952 -37.999 0.164 0.350 0.600
+ 707 hz2 lys 81 33.623 -38.264 -0.005 0.350 0.600
+ 708 hz3 lys 81 32.877 -36.980 -0.830 0.350 0.600
+ 709 c lys 81 34.163 -37.855 5.581 0.600 1.870
+ 710 o lys 81 35.161 -37.880 4.870 -0.550 1.550 1.000
+ 711 n leu 82 34.120 -37.429 6.853 -0.400 1.830
+ 712 h leu 82 33.250 -37.441 7.351 0.250 0.800
+ 713 ca leu 82 35.357 -37.008 7.494 0.100 2.265
+ 714 cb leu 82 35.404 -35.489 7.625 0.000 2.235
+ 715 cg leu 82 36.280 -34.873 6.535 0.000 2.265
+ 716 cd1 leu 82 36.151 -33.351 6.480 0.000 2.165
+ 717 cd2 leu 82 37.738 -35.321 6.668 0.000 2.165
+ 718 c leu 82 35.493 -37.672 8.831 0.600 1.870
+ 719 o leu 82 34.762 -37.367 9.764 -0.550 1.550 0.000
+ 720 n lys 83 36.447 -38.627 8.844 -0.400 1.830
+ 721 h lys 83 36.970 -38.774 8.004 0.250 0.800
+ 722 ca lys 83 36.555 -39.614 9.921 0.100 2.265
+ 723 cb lys 83 37.913 -40.316 9.882 0.000 2.235
+ 724 cg lys 83 37.814 -41.724 10.475 0.000 2.235
+ 725 cd lys 83 39.086 -42.175 11.193 0.000 2.235
+ 726 ce lys 83 39.318 -41.342 12.456 0.250 2.235
+ 727 nz lys 83 40.470 -41.857 13.206 -0.300 1.650
+ 728 hz1 lys 83 41.334 -41.704 12.648 0.350 0.600
+ 729 hz2 lys 83 40.345 -42.874 13.384 0.350 0.600
+ 730 hz3 lys 83 40.539 -41.347 14.111 0.350 0.600
+ 731 c lys 83 36.237 -39.187 11.349 0.600 1.870
+ 732 o lys 83 37.085 -38.777 12.132 -0.550 1.550 1.000
+ 733 n gln 84 34.941 -39.365 11.643 -0.400 1.830
+ 734 h gln 84 34.311 -39.614 10.906 0.250 0.800
+ 735 ca gln 84 34.465 -39.235 13.018 0.100 2.265
+ 736 cb gln 84 33.393 -38.148 13.095 0.000 2.235
+ 737 cg gln 84 33.927 -36.712 13.147 0.000 2.235
+ 738 cd gln 84 34.407 -36.393 14.550 0.550 1.870
+ 739 oe1 gln 84 35.325 -37.009 15.078 -0.550 1.550
+ 740 ne2 gln 84 33.718 -35.398 15.142 -0.600 1.830
+ 741 he21 gln 84 33.915 -35.144 16.089 0.300 0.800
+ 742 he22 gln 84 32.998 -34.891 14.666 0.300 0.800
+ 743 c gln 84 33.931 -40.544 13.562 0.600 1.870
+ 744 o gln 84 33.348 -40.602 14.639 -0.550 1.550 0.000
+ 745 n ile 85 34.149 -41.602 12.754 -0.400 1.830
+ 746 h ile 85 34.719 -41.500 11.938 0.250 0.800
+ 747 ca ile 85 33.535 -42.895 13.053 0.100 2.265
+ 748 cb ile 85 33.699 -43.829 11.837 0.000 2.265
+ 749 cg2 ile 85 35.180 -44.126 11.563 0.000 2.165
+ 750 cg1 ile 85 32.901 -45.127 11.970 0.000 2.235
+ 751 cd1 ile 85 33.111 -46.053 10.773 0.000 2.165
+ 752 c ile 85 33.975 -43.530 14.368 0.600 1.870
+ 753 o ile 85 33.206 -44.191 15.051 -0.550 1.550 0.000
+ 754 n glu 86 35.247 -43.248 14.717 -0.400 1.830
+ 755 h glu 86 35.812 -42.676 14.124 0.250 0.800
+ 756 ca glu 86 35.755 -43.766 15.986 0.100 2.265
+ 757 cb glu 86 37.281 -43.649 16.056 0.000 2.235
+ 758 cg glu 86 38.034 -44.146 14.809 0.000 2.235
+ 759 cd glu 86 37.978 -45.654 14.583 0.140 1.870
+ 760 oe1 glu 86 37.271 -46.364 15.298 -0.570 1.660
+ 761 oe2 glu 86 38.662 -46.115 13.671 -0.570 1.660
+ 762 c glu 86 35.121 -43.122 17.202 0.600 1.870
+ 763 o glu 86 34.879 -43.760 18.216 -0.550 1.550 -1.000
+ 764 n his 87 34.842 -41.815 17.030 -0.400 1.830
+ 765 h his 87 35.014 -41.379 16.146 0.250 0.800
+ 766 ca his 87 34.188 -41.071 18.107 0.100 2.265
+ 767 cb his 87 34.472 -39.577 17.951 0.000 2.235
+ 768 cg his 87 35.932 -39.317 18.254 0.100 2.040
+ 769 nd1 his 87 36.444 -39.355 19.499 -0.400 1.720
+ 770 hd1 his 87 35.948 -39.530 20.324 0.300 0.800
+ 771 cd2 his 87 36.958 -39.017 17.357 0.100 2.100
+ 772 ne2 his 87 38.099 -38.872 18.076 -0.400 1.720
+ 773 ce1 his 87 37.784 -39.081 19.395 0.300 2.100
+ 774 c his 87 32.698 -41.339 18.253 0.600 1.870
+ 775 o his 87 32.130 -41.206 19.329 -0.550 1.550 0.000
+ 776 n thr 88 32.094 -41.760 17.124 -0.400 1.830
+ 777 h thr 88 32.605 -41.844 16.268 0.250 0.800
+ 778 ca thr 88 30.689 -42.158 17.192 0.100 2.265
+ 779 cb thr 88 30.085 -42.162 15.783 0.250 2.265
+ 780 og1 thr 88 30.285 -40.879 15.182 -0.650 1.550
+ 781 hg1 thr 88 29.885 -40.244 15.761 0.400 0.760
+ 782 cg2 thr 88 28.596 -42.523 15.772 0.000 2.165
+ 783 c thr 88 30.480 -43.492 17.896 0.600 1.870
+ 784 o thr 88 29.592 -43.653 18.726 -0.550 1.550 0.000
+ 785 n leu 89 31.378 -44.435 17.547 -0.400 1.830
+ 786 h leu 89 32.080 -44.232 16.862 0.250 0.800
+ 787 ca leu 89 31.344 -45.734 18.221 0.100 2.265
+ 788 cb leu 89 32.194 -46.753 17.456 0.000 2.235
+ 789 cg leu 89 31.671 -47.031 16.042 0.000 2.265
+ 790 cd1 leu 89 32.678 -47.821 15.206 0.000 2.165
+ 791 cd2 leu 89 30.292 -47.695 16.050 0.000 2.165
+ 792 c leu 89 31.737 -45.688 19.688 0.600 1.870
+ 793 o leu 89 31.195 -46.412 20.514 -0.550 1.550 0.000
+ 794 n asn 90 32.687 -44.771 19.977 -0.400 1.830
+ 795 h asn 90 33.090 -44.225 19.242 0.250 0.800
+ 796 ca asn 90 33.091 -44.564 21.370 0.100 2.265
+ 797 cb asn 90 34.358 -43.713 21.471 0.000 2.235
+ 798 cg asn 90 35.578 -44.610 21.483 0.550 1.870
+ 799 od1 asn 90 35.709 -45.509 22.306 -0.550 1.550
+ 800 nd2 asn 90 36.477 -44.315 20.533 -0.600 1.830
+ 801 hd21 asn 90 36.291 -43.583 19.878 0.300 0.800
+ 802 hd22 asn 90 37.332 -44.827 20.461 0.300 0.800
+ 803 c asn 90 32.024 -43.968 22.261 0.600 1.870
+ 804 o asn 90 31.885 -44.359 23.412 -0.550 1.550 0.000
+ 805 n glu 91 31.260 -43.020 21.679 -0.400 1.830
+ 806 h glu 91 31.412 -42.757 20.724 0.250 0.800
+ 807 ca glu 91 30.230 -42.375 22.496 0.100 2.265
+ 808 cb glu 91 29.605 -41.198 21.745 0.000 2.235
+ 809 cg glu 91 28.669 -40.373 22.634 0.000 2.235
+ 810 cd glu 91 28.273 -39.076 21.963 0.140 1.870
+ 811 oe1 glu 91 28.004 -39.075 20.764 -0.570 1.660
+ 812 oe2 glu 91 28.233 -38.064 22.655 -0.570 1.660
+ 813 c glu 91 29.172 -43.322 23.036 0.600 1.870
+ 814 o glu 91 28.807 -43.273 24.205 -0.550 1.550 -1.000
+ 815 n lys 92 28.742 -44.230 22.136 -0.400 1.830
+ 816 h lys 92 29.076 -44.218 21.191 0.250 0.800
+ 817 ca lys 92 27.820 -45.269 22.593 0.100 2.265
+ 818 cb lys 92 27.295 -46.073 21.405 0.000 2.235
+ 819 cg lys 92 26.034 -46.872 21.744 0.000 2.235
+ 820 cd lys 92 25.647 -47.830 20.621 0.000 2.235
+ 821 ce lys 92 26.604 -49.016 20.493 0.250 2.235
+ 822 nz lys 92 26.320 -49.995 21.553 -0.300 1.650
+ 823 hz1 lys 92 25.409 -50.457 21.353 0.350 0.600
+ 824 hz2 lys 92 26.269 -49.517 22.472 0.350 0.600
+ 825 hz3 lys 92 27.065 -50.721 21.570 0.350 0.600
+ 826 c lys 92 28.424 -46.202 23.628 0.600 1.870
+ 827 o lys 92 27.818 -46.521 24.642 -0.550 1.550 1.000
+ 828 n arg 93 29.672 -46.602 23.317 -0.400 1.830
+ 829 h arg 93 30.104 -46.248 22.487 0.250 0.800
+ 830 ca arg 93 30.388 -47.565 24.151 0.100 2.265
+ 831 cb arg 93 31.641 -48.005 23.386 0.000 2.235
+ 832 cg arg 93 32.368 -49.247 23.903 0.000 2.235
+ 833 cd arg 93 33.494 -49.662 22.949 0.100 2.235
+ 834 ne arg 93 34.360 -50.688 23.533 -0.400 1.830
+ 835 he arg 93 35.055 -50.418 24.197 0.300 0.800
+ 836 cz arg 93 34.234 -51.996 23.229 0.500 1.870
+ 837 nh1 arg 93 33.291 -52.430 22.394 -0.450 1.830
+ 838 hh11 arg 93 32.665 -51.784 21.959 0.350 0.600
+ 839 hh12 arg 93 33.207 -53.408 22.204 0.350 0.600
+ 840 nh2 arg 93 35.067 -52.872 23.780 -0.450 1.830
+ 841 hh21 arg 93 34.965 -53.848 23.592 0.350 0.600
+ 842 hh22 arg 93 35.790 -52.558 24.395 0.350 0.600
+ 843 c arg 93 30.691 -47.108 25.574 0.600 1.870
+ 844 o arg 93 30.745 -47.912 26.495 -0.550 1.550 1.000
+ 845 n ile 94 30.860 -45.778 25.719 -0.400 1.830
+ 846 h ile 94 30.731 -45.167 24.939 0.250 0.800
+ 847 ca ile 94 31.094 -45.248 27.064 0.100 2.265
+ 848 cb ile 94 31.916 -43.946 27.004 0.000 2.265
+ 849 cg2 ile 94 32.194 -43.408 28.415 0.000 2.165
+ 850 cg1 ile 94 33.239 -44.160 26.261 0.000 2.235
+ 851 cd1 ile 94 33.993 -42.853 25.998 0.000 2.165
+ 852 c ile 94 29.804 -45.040 27.838 0.600 1.870
+ 853 o ile 94 29.687 -45.406 29.001 -0.550 1.550 0.000
+ 854 n leu 95 28.834 -44.438 27.124 -0.400 1.830
+ 855 h leu 95 28.980 -44.222 26.158 0.250 0.800
+ 856 ca leu 95 27.595 -44.046 27.794 0.100 2.265
+ 857 cb leu 95 26.787 -43.124 26.879 0.000 2.235
+ 858 cg leu 95 25.842 -42.194 27.643 0.000 2.265
+ 859 cd1 leu 95 26.604 -41.354 28.668 0.000 2.165
+ 860 cd2 leu 95 25.009 -41.315 26.710 0.000 2.165
+ 861 c leu 95 26.753 -45.187 28.349 0.600 1.870
+ 862 o leu 95 26.143 -45.073 29.404 -0.550 1.550 0.000
+ 863 n gln 96 26.784 -46.312 27.605 -0.400 1.830
+ 864 h gln 96 27.297 -46.337 26.745 0.250 0.800
+ 865 ca gln 96 26.106 -47.492 28.148 0.100 2.265
+ 866 cb gln 96 25.486 -48.332 27.017 0.000 2.235
+ 867 cg gln 96 26.441 -48.972 25.996 0.000 2.235
+ 868 cd gln 96 27.122 -50.206 26.551 0.550 1.870
+ 869 oe1 gln 96 26.504 -51.241 26.774 -0.550 1.550
+ 870 ne2 gln 96 28.443 -50.058 26.732 -0.600 1.830
+ 871 he21 gln 96 28.996 -50.824 27.060 0.300 0.800
+ 872 he22 gln 96 28.895 -49.182 26.555 0.300 0.800
+ 873 c gln 96 26.915 -48.340 29.124 0.600 1.870
+ 874 o gln 96 26.398 -49.257 29.751 -0.550 1.550 0.000
+ 875 n ala 97 28.213 -47.992 29.223 -0.400 1.830
+ 876 h ala 97 28.581 -47.203 28.732 0.250 0.800
+ 877 ca ala 97 29.071 -48.752 30.129 0.100 2.265
+ 878 cb ala 97 30.447 -48.982 29.504 0.000 2.165
+ 879 c ala 97 29.255 -48.134 31.500 0.600 1.870
+ 880 o ala 97 29.622 -48.806 32.456 -0.550 1.550 0.000
+ 881 n val 98 28.982 -46.816 31.548 -0.400 1.830
+ 882 h val 98 28.629 -46.341 30.743 0.250 0.800
+ 883 ca val 98 29.140 -46.132 32.827 0.100 2.265
+ 884 cb val 98 29.692 -44.714 32.638 0.000 2.265
+ 885 cg1 val 98 31.118 -44.756 32.086 0.000 2.165
+ 886 cg2 val 98 28.759 -43.836 31.795 0.000 2.165
+ 887 c val 98 27.878 -46.105 33.668 0.600 1.870
+ 888 o val 98 26.759 -46.202 33.180 -0.550 1.550 0.000
+ 889 n asn 99 28.142 -45.954 34.976 -0.400 1.830
+ 890 h asn 99 29.086 -45.980 35.295 0.250 0.800
+ 891 ca asn 99 27.059 -45.759 35.931 0.100 2.265
+ 892 cb asn 99 26.652 -47.094 36.572 0.000 2.235
+ 893 cg asn 99 25.365 -46.929 37.360 0.550 1.870
+ 894 od1 asn 99 25.349 -46.446 38.486 -0.550 1.550
+ 895 nd2 asn 99 24.275 -47.352 36.700 -0.600 1.830
+ 896 hd21 asn 99 24.349 -47.747 35.784 0.300 0.800
+ 897 hd22 asn 99 23.377 -47.266 37.132 0.300 0.800
+ 898 c asn 99 27.451 -44.738 36.983 0.600 1.870
+ 899 o asn 99 28.152 -45.034 37.946 -0.550 1.550 0.000
+ 900 n phe 100 26.944 -43.519 36.743 -0.400 1.830
+ 901 h phe 100 26.434 -43.352 35.899 0.250 0.800
+ 902 ca phe 100 27.192 -42.436 37.688 0.100 2.265
+ 903 cb phe 100 28.528 -41.753 37.347 0.000 2.235
+ 904 cg phe 100 29.141 -41.106 38.568 0.000 2.040
+ 905 cd1 phe 100 29.689 -41.931 39.576 0.000 1.990
+ 906 cd2 phe 100 29.159 -39.699 38.684 0.000 1.990
+ 907 ce1 phe 100 30.264 -41.341 40.718 0.000 1.990
+ 908 ce2 phe 100 29.735 -39.109 39.827 0.000 1.990
+ 909 cz phe 100 30.282 -39.935 40.832 0.000 1.990
+ 910 c phe 100 26.023 -41.463 37.681 0.600 1.870
+ 911 o phe 100 25.519 -41.094 36.626 -0.550 1.550 0.000
+ 912 n pro 101 25.576 -41.070 38.906 -0.250 1.830
+ 913 cd pro 101 26.108 -41.450 40.215 0.100 2.235
+ 914 ca pro 101 24.390 -40.204 39.016 0.100 2.265
+ 915 cb pro 101 24.152 -40.138 40.527 0.000 2.235
+ 916 cg pro 101 25.511 -40.420 41.162 0.000 2.235
+ 917 c pro 101 24.502 -38.827 38.376 0.600 1.870
+ 918 o pro 101 23.498 -38.170 38.131 -0.550 1.550 0.000
+ 919 n phe 102 25.761 -38.424 38.106 -0.400 1.830
+ 920 h phe 102 26.549 -38.988 38.353 0.250 0.800
+ 921 ca phe 102 25.926 -37.144 37.423 0.100 2.265
+ 922 cb phe 102 26.896 -36.228 38.182 0.000 2.235
+ 923 cg phe 102 26.552 -36.175 39.657 0.000 2.040
+ 924 cd1 phe 102 25.241 -35.850 40.079 0.000 1.990
+ 925 cd2 phe 102 27.566 -36.463 40.596 0.000 1.990
+ 926 ce1 phe 102 24.934 -35.851 41.454 0.000 1.990
+ 927 ce2 phe 102 27.262 -36.460 41.971 0.000 1.990
+ 928 cz phe 102 25.945 -36.166 42.385 0.000 1.990
+ 929 c phe 102 26.308 -37.260 35.958 0.600 1.870
+ 930 o phe 102 26.941 -36.378 35.392 -0.550 1.550 0.000
+ 931 n leu 103 25.880 -38.403 35.378 -0.400 1.830
+ 932 h leu 103 25.408 -39.090 35.932 0.250 0.800
+ 933 ca leu 103 26.049 -38.625 33.942 0.100 2.265
+ 934 cb leu 103 27.066 -39.742 33.681 0.000 2.235
+ 935 cg leu 103 28.501 -39.401 34.091 0.000 2.265
+ 936 cd1 leu 103 29.456 -40.578 33.890 0.000 2.165
+ 937 cd2 leu 103 29.006 -38.156 33.368 0.000 2.165
+ 938 c leu 103 24.725 -38.992 33.300 0.600 1.870
+ 939 o leu 103 23.830 -39.519 33.949 -0.550 1.550 0.000
+ 940 n val 104 24.637 -38.691 31.989 -0.400 1.830
+ 941 h val 104 25.422 -38.302 31.507 0.250 0.800
+ 942 ca val 104 23.378 -38.990 31.301 0.100 2.265
+ 943 cb val 104 23.258 -38.175 29.999 0.000 2.265
+ 944 cg1 val 104 21.840 -38.231 29.432 0.000 2.165
+ 945 cg2 val 104 23.677 -36.719 30.194 0.000 2.165
+ 946 c val 104 23.199 -40.479 31.033 0.600 1.870
+ 947 o val 104 24.099 -41.153 30.551 -0.550 1.550 0.000
+ 948 n lys 105 21.995 -40.967 31.389 -0.400 1.830
+ 949 h lys 105 21.282 -40.356 31.736 0.250 0.800
+ 950 ca lys 105 21.735 -42.392 31.178 0.100 2.265
+ 951 cb lys 105 20.761 -42.893 32.242 0.000 2.235
+ 952 cg lys 105 21.338 -42.856 33.661 0.000 2.235
+ 953 cd lys 105 20.250 -42.605 34.709 0.000 2.235
+ 954 ce lys 105 19.106 -43.623 34.687 0.250 2.235
+ 955 nz lys 105 17.968 -43.076 35.442 -0.300 1.650
+ 956 hz1 lys 105 17.657 -42.199 34.976 0.350 0.600
+ 957 hz2 lys 105 18.257 -42.864 36.418 0.350 0.600
+ 958 hz3 lys 105 17.181 -43.756 35.444 0.350 0.600
+ 959 c lys 105 21.210 -42.703 29.788 0.600 1.870
+ 960 o lys 105 20.342 -42.017 29.262 -0.550 1.550 1.000
+ 961 n leu 106 21.799 -43.780 29.228 -0.400 1.830
+ 962 h leu 106 22.463 -44.311 29.754 0.250 0.800
+ 963 ca leu 106 21.371 -44.242 27.909 0.100 2.265
+ 964 cb leu 106 22.554 -44.811 27.119 0.000 2.235
+ 965 cg leu 106 22.747 -44.229 25.712 0.000 2.265
+ 966 cd1 leu 106 23.859 -44.965 24.960 0.000 2.165
+ 967 cd2 leu 106 21.458 -44.178 24.889 0.000 2.165
+ 968 c leu 106 20.279 -45.286 28.003 0.600 1.870
+ 969 o leu 106 20.465 -46.369 28.546 -0.550 1.550 0.000
+ 970 n glu 107 19.127 -44.894 27.438 -0.400 1.830
+ 971 h glu 107 19.073 -44.017 26.961 0.250 0.800
+ 972 ca glu 107 17.991 -45.808 27.483 0.100 2.265
+ 973 cb glu 107 16.691 -45.028 27.698 0.000 2.235
+ 974 cg glu 107 16.723 -44.024 28.861 0.000 2.235
+ 975 cd glu 107 16.940 -44.725 30.191 0.140 1.870
+ 976 oe1 glu 107 15.982 -45.280 30.729 -0.570 1.660
+ 977 oe2 glu 107 18.065 -44.708 30.686 -0.570 1.660
+ 978 c glu 107 17.887 -46.695 26.258 0.600 1.870
+ 979 o glu 107 17.674 -47.898 26.348 -0.550 1.550 -1.000
+ 980 n phe 108 18.048 -46.030 25.098 -0.400 1.830
+ 981 h phe 108 18.223 -45.047 25.099 0.250 0.800
+ 982 ca phe 108 17.867 -46.746 23.839 0.100 2.265
+ 983 cb phe 108 16.501 -46.425 23.216 0.000 2.235
+ 984 cg phe 108 15.356 -46.641 24.181 0.000 2.040
+ 985 cd1 phe 108 15.061 -47.941 24.649 0.000 1.990
+ 986 cd2 phe 108 14.598 -45.526 24.599 0.000 1.990
+ 987 ce1 phe 108 14.004 -48.123 25.562 0.000 1.990
+ 988 ce2 phe 108 13.538 -45.705 25.509 0.000 1.990
+ 989 cz phe 108 13.261 -47.002 25.989 0.000 1.990
+ 990 c phe 108 18.953 -46.425 22.833 0.600 1.870
+ 991 o phe 108 19.196 -45.274 22.503 -0.550 1.550 0.000
+ 992 n ser 109 19.582 -47.500 22.337 -0.400 1.830
+ 993 h ser 109 19.392 -48.418 22.684 0.250 0.800
+ 994 ca ser 109 20.540 -47.290 21.256 0.100 2.265
+ 995 cb ser 109 21.961 -47.582 21.748 0.250 2.235
+ 996 og ser 109 22.041 -48.903 22.305 -0.650 1.550
+ 997 hg ser 109 21.915 -49.515 21.589 0.400 0.760
+ 998 c ser 109 20.190 -48.143 20.058 0.600 1.870
+ 999 o ser 109 19.994 -49.344 20.190 -0.550 1.550 0.000
+ 1000 n phe 110 20.105 -47.466 18.893 -0.400 1.830
+ 1001 h phe 110 20.252 -46.476 18.859 0.250 0.800
+ 1002 ca phe 110 19.727 -48.195 17.681 0.100 2.265
+ 1003 cb phe 110 18.218 -48.523 17.667 0.000 2.235
+ 1004 cg phe 110 17.331 -47.297 17.596 0.000 2.040
+ 1005 cd1 phe 110 16.774 -46.928 16.351 0.000 1.990
+ 1006 cd2 phe 110 17.055 -46.556 18.767 0.000 1.990
+ 1007 ce1 phe 110 15.926 -45.806 16.278 0.000 1.990
+ 1008 ce2 phe 110 16.203 -45.436 18.693 0.000 1.990
+ 1009 cz phe 110 15.647 -45.072 17.450 0.000 1.990
+ 1010 c phe 110 20.169 -47.517 16.396 0.600 1.870
+ 1011 o phe 110 20.678 -46.404 16.396 -0.550 1.550 0.000
+ 1012 n lys 111 19.940 -48.250 15.290 -0.400 1.830
+ 1013 h lys 111 19.584 -49.182 15.360 0.250 0.800
+ 1014 ca lys 111 20.285 -47.689 13.984 0.100 2.265
+ 1015 cb lys 111 21.696 -48.140 13.577 0.000 2.235
+ 1016 cg lys 111 21.819 -49.659 13.422 0.000 2.235
+ 1017 cd lys 111 23.261 -50.162 13.402 0.000 2.235
+ 1018 ce lys 111 23.308 -51.686 13.276 0.250 2.235
+ 1019 nz lys 111 24.668 -52.179 13.528 -0.300 1.650
+ 1020 hz1 lys 111 25.350 -51.641 12.956 0.350 0.600
+ 1021 hz2 lys 111 24.725 -53.187 13.281 0.350 0.600
+ 1022 hz3 lys 111 24.897 -52.061 14.538 0.350 0.600
+ 1023 c lys 111 19.264 -48.035 12.913 0.600 1.870
+ 1024 o lys 111 18.539 -49.018 13.014 -0.550 1.550 1.000
+ 1025 n asp 112 19.266 -47.183 11.870 -0.400 1.830
+ 1026 h asp 112 19.801 -46.338 11.908 0.250 0.800
+ 1027 ca asp 112 18.496 -47.523 10.672 0.100 2.265
+ 1028 cb asp 112 17.100 -46.852 10.687 0.000 2.235
+ 1029 cg asp 112 17.104 -45.331 10.784 0.140 1.870
+ 1030 od1 asp 112 18.082 -44.690 10.407 -0.570 1.660
+ 1031 od2 asp 112 16.101 -44.787 11.239 -0.570 1.660
+ 1032 c asp 112 19.299 -47.308 9.396 0.600 1.870
+ 1033 o asp 112 20.525 -47.331 9.425 -0.550 1.550 -1.000
+ 1034 n asn 113 18.578 -47.106 8.271 -0.400 1.830
+ 1035 h asn 113 17.577 -47.084 8.267 0.250 0.800
+ 1036 ca asn 113 19.301 -46.956 7.004 0.100 2.265
+ 1037 cb asn 113 18.341 -47.028 5.814 0.000 2.235
+ 1038 cg asn 113 17.485 -48.282 5.866 0.550 1.870
+ 1039 od1 asn 113 16.295 -48.234 6.152 -0.550 1.550
+ 1040 nd2 asn 113 18.146 -49.416 5.573 -0.600 1.830
+ 1041 hd21 asn 113 19.122 -49.409 5.359 0.300 0.800
+ 1042 hd22 asn 113 17.658 -50.289 5.574 0.300 0.800
+ 1043 c asn 113 20.166 -45.709 6.883 0.600 1.870
+ 1044 o asn 113 21.137 -45.688 6.137 -0.550 1.550 0.000
+ 1045 n ser 114 19.768 -44.674 7.648 -0.400 1.830
+ 1046 h ser 114 18.981 -44.761 8.260 0.250 0.800
+ 1047 ca ser 114 20.470 -43.400 7.506 0.100 2.265
+ 1048 cb ser 114 19.525 -42.324 6.978 0.250 2.235
+ 1049 og ser 114 19.110 -42.646 5.652 -0.650 1.550
+ 1050 hg ser 114 19.517 -42.003 5.086 0.400 0.760
+ 1051 c ser 114 21.172 -42.867 8.737 0.600 1.870
+ 1052 o ser 114 22.059 -42.030 8.630 -0.550 1.550 0.000
+ 1053 n asn 115 20.725 -43.350 9.912 -0.400 1.830
+ 1054 h asn 115 20.031 -44.068 9.962 0.250 0.800
+ 1055 ca asn 115 21.191 -42.664 11.116 0.100 2.265
+ 1056 cb asn 115 20.169 -41.626 11.608 0.000 2.235
+ 1057 cg asn 115 19.808 -40.607 10.546 0.550 1.870
+ 1058 od1 asn 115 20.610 -39.770 10.146 -0.550 1.550
+ 1059 nd2 asn 115 18.553 -40.743 10.083 -0.600 1.830
+ 1060 hd21 asn 115 18.235 -40.204 9.302 0.300 0.800
+ 1061 hd22 asn 115 17.914 -41.390 10.503 0.300 0.800
+ 1062 c asn 115 21.544 -43.580 12.268 0.600 1.870
+ 1063 o asn 115 21.108 -44.721 12.362 -0.550 1.550 0.000
+ 1064 n leu 116 22.352 -42.979 13.161 -0.400 1.830
+ 1065 h leu 116 22.693 -42.062 12.959 0.250 0.800
+ 1066 ca leu 116 22.605 -43.579 14.469 0.100 2.265
+ 1067 cb leu 116 24.077 -43.459 14.887 0.000 2.235
+ 1068 cg leu 116 25.155 -44.073 13.978 0.000 2.265
+ 1069 cd1 leu 116 24.758 -45.445 13.432 0.000 2.165
+ 1070 cd2 leu 116 25.645 -43.107 12.899 0.000 2.165
+ 1071 c leu 116 21.747 -42.895 15.517 0.600 1.870
+ 1072 o leu 116 21.354 -41.745 15.354 -0.550 1.550 0.000
+ 1073 n tyr 117 21.459 -43.654 16.591 -0.400 1.830
+ 1074 h tyr 117 21.795 -44.594 16.663 0.250 0.800
+ 1075 ca tyr 117 20.559 -43.103 17.603 0.100 2.265
+ 1076 cb tyr 117 19.117 -43.585 17.408 0.000 2.235
+ 1077 cg tyr 117 18.563 -43.199 16.055 0.000 2.040
+ 1078 cd1 tyr 117 18.533 -44.171 15.034 0.000 1.990
+ 1079 ce1 tyr 117 17.991 -43.831 13.787 0.000 1.990
+ 1080 cd2 tyr 117 18.087 -41.888 15.850 0.000 1.990
+ 1081 ce2 tyr 117 17.550 -41.547 14.597 0.000 1.990
+ 1082 cz tyr 117 17.504 -42.526 13.582 0.250 2.040
+ 1083 oh tyr 117 16.974 -42.200 12.351 -0.650 1.550
+ 1084 hh tyr 117 17.024 -42.960 11.781 0.400 0.760
+ 1085 c tyr 117 20.982 -43.425 19.019 0.600 1.870
+ 1086 o tyr 117 21.211 -44.575 19.376 -0.550 1.550 0.000
+ 1087 n met 118 21.042 -42.336 19.813 -0.400 1.830
+ 1088 h met 118 20.936 -41.419 19.427 0.250 0.800
+ 1089 ca met 118 21.259 -42.510 21.248 0.100 2.265
+ 1090 cb met 118 22.689 -42.124 21.642 0.000 2.235
+ 1091 cg met 118 23.719 -43.169 21.199 0.060 2.235
+ 1092 sd met 118 25.418 -42.677 21.514 -0.120 1.970
+ 1093 ce met 118 25.508 -41.361 20.293 0.060 2.165
+ 1094 c met 118 20.225 -41.770 22.072 0.600 1.870
+ 1095 o met 118 20.400 -40.637 22.510 -0.550 1.550 0.000
+ 1096 n val 119 19.115 -42.508 22.247 -0.400 1.830
+ 1097 h val 119 19.091 -43.426 21.852 0.250 0.800
+ 1098 ca val 119 17.985 -42.040 23.046 0.100 2.265
+ 1099 cb val 119 16.717 -42.836 22.693 0.000 2.265
+ 1100 cg1 val 119 15.461 -42.250 23.347 0.000 2.165
+ 1101 cg2 val 119 16.546 -42.961 21.179 0.000 2.165
+ 1102 c val 119 18.258 -42.079 24.540 0.600 1.870
+ 1103 o val 119 18.097 -43.086 25.219 -0.550 1.550 0.000
+ 1104 n met 120 18.697 -40.906 25.010 -0.400 1.830
+ 1105 h met 120 18.726 -40.130 24.380 0.250 0.800
+ 1106 ca met 120 19.033 -40.775 26.425 0.100 2.265
+ 1107 cb met 120 20.431 -40.154 26.550 0.000 2.235
+ 1108 cg met 120 20.682 -38.943 25.643 0.060 2.235
+ 1109 sd met 120 22.363 -38.312 25.778 -0.120 1.970
+ 1110 ce met 120 22.365 -37.312 24.286 0.060 2.165
+ 1111 c met 120 17.954 -40.030 27.197 0.600 1.870
+ 1112 o met 120 16.900 -39.731 26.654 -0.550 1.550 0.000
+ 1113 n glu 121 18.236 -39.747 28.485 -0.400 1.830
+ 1114 h glu 121 19.106 -40.011 28.906 0.250 0.800
+ 1115 ca glu 121 17.201 -39.068 29.273 0.100 2.265
+ 1116 cb glu 121 17.554 -39.077 30.759 0.000 2.235
+ 1117 cg glu 121 17.738 -40.469 31.360 0.000 2.235
+ 1118 cd glu 121 18.106 -40.337 32.826 0.140 1.870
+ 1119 oe1 glu 121 19.145 -39.747 33.130 -0.570 1.660
+ 1120 oe2 glu 121 17.354 -40.829 33.663 -0.570 1.660
+ 1121 c glu 121 16.933 -37.632 28.860 0.600 1.870
+ 1122 o glu 121 17.783 -36.957 28.292 -0.550 1.550 -1.000
+ 1123 n tyr 122 15.705 -37.196 29.208 -0.400 1.830
+ 1124 h tyr 122 15.066 -37.807 29.676 0.250 0.800
+ 1125 ca tyr 122 15.433 -35.769 29.058 0.100 2.265
+ 1126 cb tyr 122 14.054 -35.498 28.436 0.000 2.235
+ 1127 cg tyr 122 13.849 -34.019 28.159 0.000 2.040
+ 1128 cd1 tyr 122 14.734 -33.341 27.294 0.000 1.990
+ 1129 ce1 tyr 122 14.522 -31.978 27.032 0.000 1.990
+ 1130 cd2 tyr 122 12.765 -33.356 28.774 0.000 1.990
+ 1131 ce2 tyr 122 12.550 -31.993 28.504 0.000 1.990
+ 1132 cz tyr 122 13.429 -31.321 27.628 0.250 2.040
+ 1133 oh tyr 122 13.217 -29.987 27.337 -0.650 1.550
+ 1134 hh tyr 122 12.610 -29.609 27.961 0.400 0.760
+ 1135 c tyr 122 15.596 -34.999 30.348 0.600 1.870
+ 1136 o tyr 122 14.855 -35.142 31.315 -0.550 1.550 0.000
+ 1137 n val 123 16.614 -34.135 30.266 -0.400 1.830
+ 1138 h val 123 17.149 -34.104 29.422 0.250 0.800
+ 1139 ca val 123 16.793 -33.130 31.305 0.100 2.265
+ 1140 cb val 123 18.272 -33.079 31.731 0.000 2.265
+ 1141 cg1 val 123 19.211 -33.049 30.527 0.000 2.165
+ 1142 cg2 val 123 18.566 -31.946 32.712 0.000 2.165
+ 1143 c val 123 16.249 -31.786 30.848 0.600 1.870
+ 1144 o val 123 16.697 -31.182 29.880 -0.550 1.550 0.000
+ 1145 n ala 124 15.215 -31.370 31.599 -0.400 1.830
+ 1146 h ala 124 14.965 -31.881 32.422 0.250 0.800
+ 1147 ca ala 124 14.472 -30.175 31.203 0.100 2.265
+ 1148 cb ala 124 13.042 -30.244 31.747 0.000 2.165
+ 1149 c ala 124 15.086 -28.851 31.622 0.600 1.870
+ 1150 o ala 124 14.634 -27.792 31.209 -0.550 1.550 0.000
+ 1151 n gly 125 16.132 -28.962 32.469 -0.400 1.830
+ 1152 h gly 125 16.481 -29.858 32.742 0.250 0.800
+ 1153 ca gly 125 16.775 -27.749 32.969 0.100 2.235
+ 1154 c gly 125 17.745 -27.089 32.010 0.600 1.870
+ 1155 o gly 125 18.036 -25.905 32.116 -0.550 1.550 0.000
+ 1156 n gly 126 18.216 -27.899 31.045 -0.400 1.830
+ 1157 h gly 126 18.018 -28.878 31.054 0.250 0.800
+ 1158 ca gly 126 19.036 -27.293 29.996 0.100 2.235
+ 1159 c gly 126 20.485 -27.078 30.375 0.600 1.870
+ 1160 o gly 126 20.972 -27.574 31.384 -0.550 1.550 0.000
+ 1161 n glu 127 21.154 -26.309 29.496 -0.400 1.830
+ 1162 h glu 127 20.674 -25.872 28.734 0.250 0.800
+ 1163 ca glu 127 22.588 -26.109 29.690 0.100 2.265
+ 1164 cb glu 127 23.236 -25.725 28.358 0.000 2.235
+ 1165 cg glu 127 23.075 -26.825 27.300 0.000 2.235
+ 1166 cd glu 127 23.616 -26.404 25.944 0.140 1.870
+ 1167 oe1 glu 127 24.580 -25.645 25.890 -0.570 1.660
+ 1168 oe2 glu 127 23.067 -26.843 24.936 -0.570 1.660
+ 1169 c glu 127 22.943 -25.109 30.773 0.600 1.870
+ 1170 o glu 127 22.230 -24.145 31.023 -0.550 1.550 -1.000
+ 1171 n met 128 24.108 -25.393 31.394 -0.400 1.830
+ 1172 h met 128 24.637 -26.191 31.102 0.250 0.800
+ 1173 ca met 128 24.635 -24.483 32.412 0.100 2.265
+ 1174 cb met 128 25.760 -25.157 33.202 0.000 2.235
+ 1175 cg met 128 26.004 -24.528 34.577 0.060 2.235
+ 1176 sd met 128 27.407 -25.246 35.440 -0.120 1.970
+ 1177 ce met 128 28.689 -24.427 34.483 0.060 2.165
+ 1178 c met 128 25.091 -23.148 31.849 0.600 1.870
+ 1179 o met 128 25.141 -22.141 32.542 -0.550 1.550 0.000
+ 1180 n phe 129 25.370 -23.189 30.528 -0.400 1.830
+ 1181 h phe 129 25.376 -24.072 30.056 0.250 0.800
+ 1182 ca phe 129 25.623 -21.971 29.757 0.100 2.265
+ 1183 cb phe 129 25.961 -22.387 28.322 0.000 2.235
+ 1184 cg phe 129 26.634 -21.273 27.557 0.000 2.040
+ 1185 cd1 phe 129 25.858 -20.424 26.738 0.000 1.990
+ 1186 cd2 phe 129 28.032 -21.114 27.663 0.000 1.990
+ 1187 ce1 phe 129 26.494 -19.404 26.004 0.000 1.990
+ 1188 ce2 phe 129 28.669 -20.098 26.927 0.000 1.990
+ 1189 cz phe 129 27.894 -19.254 26.103 0.000 1.990
+ 1190 c phe 129 24.469 -20.972 29.786 0.600 1.870
+ 1191 o phe 129 24.652 -19.768 29.914 -0.550 1.550 0.000
+ 1192 n ser 130 23.260 -21.559 29.678 -0.400 1.830
+ 1193 h ser 130 23.196 -22.557 29.651 0.250 0.800
+ 1194 ca ser 130 22.046 -20.739 29.699 0.100 2.265
+ 1195 cb ser 130 20.869 -21.541 29.145 0.250 2.235
+ 1196 og ser 130 21.138 -21.921 27.791 -0.650 1.550
+ 1197 hg ser 130 21.876 -22.517 27.797 0.400 0.760
+ 1198 c ser 130 21.686 -20.142 31.050 0.600 1.870
+ 1199 o ser 130 20.969 -19.153 31.148 -0.550 1.550 0.000
+ 1200 n hsd 131 22.227 -20.788 32.097 -0.400 1.830
+ 1201 h hsd 131 22.832 -21.571 31.957 0.250 0.800
+ 1202 ca hsd 131 21.994 -20.232 33.428 0.100 2.265
+ 1203 cb hsd 131 21.876 -21.342 34.470 0.000 2.235
+ 1204 cg hsd 131 20.676 -22.192 34.142 0.100 2.040
+ 1205 nd1 hsd 131 19.405 -21.748 34.183 -0.400 1.720
+ 1206 ce1 hsd 131 18.602 -22.795 33.809 0.300 2.100
+ 1207 cd2 hsd 131 20.675 -23.529 33.739 0.100 2.100
+ 1208 ne2 hsd 131 19.386 -23.886 33.539 -0.400 1.720
+ 1209 he2 hsd 131 19.074 -24.773 33.272 0.300 0.800
+ 1210 c hsd 131 23.031 -19.219 33.855 0.600 1.870
+ 1211 o hsd 131 22.726 -18.212 34.478 -0.550 1.550 0.000
+ 1212 n leu 132 24.283 -19.531 33.473 -0.400 1.830
+ 1213 h leu 132 24.442 -20.336 32.904 0.250 0.800
+ 1214 ca leu 132 25.391 -18.666 33.873 0.100 2.265
+ 1215 cb leu 132 26.731 -19.313 33.513 0.000 2.235
+ 1216 cg leu 132 27.963 -18.544 34.002 0.000 2.265
+ 1217 cd1 leu 132 27.968 -18.331 35.518 0.000 2.165
+ 1218 cd2 leu 132 29.244 -19.215 33.525 0.000 2.165
+ 1219 c leu 132 25.300 -17.265 33.305 0.600 1.870
+ 1220 o leu 132 25.438 -16.282 34.019 -0.550 1.550 0.000
+ 1221 n arg 133 25.044 -17.225 31.984 -0.400 1.830
+ 1222 h arg 133 24.894 -18.071 31.470 0.250 0.800
+ 1223 ca arg 133 24.989 -15.917 31.331 0.100 2.265
+ 1224 cb arg 133 25.090 -16.058 29.805 0.000 2.235
+ 1225 cg arg 133 26.239 -16.943 29.293 0.000 2.235
+ 1226 cd arg 133 27.652 -16.489 29.674 0.100 2.235
+ 1227 ne arg 133 28.658 -17.369 29.072 -0.400 1.830
+ 1228 he arg 133 28.419 -17.883 28.247 0.300 0.800
+ 1229 cz arg 133 29.908 -17.457 29.582 0.500 1.870
+ 1230 nh1 arg 133 30.257 -16.761 30.658 -0.450 1.830
+ 1231 hh11 arg 133 29.614 -16.139 31.105 0.350 0.600
+ 1232 hh12 arg 133 31.179 -16.861 31.036 0.350 0.600
+ 1233 nh2 arg 133 30.810 -18.253 29.008 -0.450 1.830
+ 1234 hh21 arg 133 30.580 -18.775 28.187 0.350 0.600
+ 1235 hh22 arg 133 31.730 -18.332 29.400 0.350 0.600
+ 1236 c arg 133 23.781 -15.068 31.709 0.600 1.870
+ 1237 o arg 133 23.804 -13.846 31.633 -0.550 1.550 1.000
+ 1238 n arg 134 22.723 -15.785 32.145 -0.400 1.830
+ 1239 h arg 134 22.787 -16.780 32.233 0.250 0.800
+ 1240 ca arg 134 21.503 -15.085 32.542 0.100 2.265
+ 1241 cb arg 134 20.319 -16.045 32.477 0.000 2.235
+ 1242 cg arg 134 18.974 -15.348 32.255 0.000 2.235
+ 1243 cd arg 134 17.795 -16.324 32.216 0.100 2.235
+ 1244 ne arg 134 17.523 -16.894 33.534 -0.400 1.830
+ 1245 he arg 134 17.070 -16.322 34.220 0.300 0.800
+ 1246 cz arg 134 17.865 -18.166 33.846 0.500 1.870
+ 1247 nh1 arg 134 18.510 -18.950 32.982 -0.450 1.830
+ 1248 hh11 arg 134 18.760 -19.884 33.244 0.350 0.600
+ 1249 hh12 arg 134 18.762 -18.617 32.070 0.350 0.600
+ 1250 nh2 arg 134 17.550 -18.639 35.049 -0.450 1.830
+ 1251 hh21 arg 134 17.076 -18.055 35.709 0.350 0.600
+ 1252 hh22 arg 134 17.784 -19.581 35.294 0.350 0.600
+ 1253 c arg 134 21.580 -14.407 33.900 0.600 1.870
+ 1254 o arg 134 21.077 -13.310 34.108 -0.550 1.550 1.000
+ 1255 n ile 135 22.262 -15.117 34.817 -0.400 1.830
+ 1256 h ile 135 22.628 -16.018 34.580 0.250 0.800
+ 1257 ca ile 135 22.528 -14.509 36.122 0.100 2.265
+ 1258 cb ile 135 22.482 -15.604 37.210 0.000 2.265
+ 1259 cg2 ile 135 23.665 -16.568 37.064 0.000 2.165
+ 1260 cg1 ile 135 22.398 -15.052 38.639 0.000 2.235
+ 1261 cd1 ile 135 21.201 -14.120 38.847 0.000 2.165
+ 1262 c ile 135 23.811 -13.673 36.170 0.600 1.870
+ 1263 o ile 135 24.118 -12.999 37.148 -0.550 1.550 0.000
+ 1264 n gly 136 24.555 -13.756 35.048 -0.400 1.830
+ 1265 h gly 136 24.254 -14.314 34.276 0.250 0.800
+ 1266 ca gly 136 25.881 -13.146 35.025 0.100 2.235
+ 1267 c gly 136 26.924 -14.083 35.597 0.600 1.870
+ 1268 o gly 136 27.752 -14.654 34.898 -0.550 1.550 0.000
+ 1269 n arg 137 26.814 -14.213 36.932 -0.400 1.830
+ 1270 h arg 137 26.116 -13.685 37.414 0.250 0.800
+ 1271 ca arg 137 27.730 -15.096 37.646 0.100 2.265
+ 1272 cb arg 137 28.905 -14.295 38.239 0.000 2.235
+ 1273 cg arg 137 28.732 -13.556 39.586 0.000 2.235
+ 1274 cd arg 137 27.645 -12.473 39.703 0.100 2.235
+ 1275 ne arg 137 26.321 -13.058 39.925 -0.400 1.830
+ 1276 he arg 137 25.903 -13.641 39.227 0.300 0.800
+ 1277 cz arg 137 25.681 -12.923 41.107 0.500 1.870
+ 1278 nh1 arg 137 26.168 -12.152 42.081 -0.450 1.830
+ 1279 hh11 arg 137 27.022 -11.649 41.954 0.350 0.600
+ 1280 hh12 arg 137 25.676 -12.070 42.948 0.350 0.600
+ 1281 nh2 arg 137 24.540 -13.580 41.298 -0.450 1.830
+ 1282 hh21 arg 137 24.174 -14.170 40.576 0.350 0.600
+ 1283 hh22 arg 137 24.046 -13.490 42.163 0.350 0.600
+ 1284 c arg 137 27.055 -15.959 38.696 0.600 1.870
+ 1285 o arg 137 25.930 -15.715 39.119 -0.550 1.550 1.000
+ 1286 n phe 138 27.832 -16.968 39.119 -0.400 1.830
+ 1287 h phe 138 28.733 -17.100 38.709 0.250 0.800
+ 1288 ca phe 138 27.450 -17.701 40.321 0.100 2.265
+ 1289 cb phe 138 27.691 -19.212 40.161 0.000 2.235
+ 1290 cg phe 138 26.905 -19.848 39.028 0.000 2.040
+ 1291 cd1 phe 138 25.625 -19.374 38.659 0.000 1.990
+ 1292 cd2 phe 138 27.485 -20.947 38.358 0.000 1.990
+ 1293 ce1 phe 138 24.920 -20.008 37.616 0.000 1.990
+ 1294 ce2 phe 138 26.784 -21.584 37.313 0.000 1.990
+ 1295 cz phe 138 25.504 -21.110 36.956 0.000 1.990
+ 1296 c phe 138 28.253 -17.193 41.501 0.600 1.870
+ 1297 o phe 138 29.391 -16.762 41.357 -0.550 1.550 0.000
+ 1298 n ser 139 27.610 -17.280 42.680 -0.400 1.830
+ 1299 h ser 139 26.669 -17.615 42.727 0.250 0.800
+ 1300 ca ser 139 28.360 -17.024 43.911 0.100 2.265
+ 1301 cb ser 139 27.378 -16.724 45.046 0.250 2.235
+ 1302 og ser 139 26.365 -17.737 45.098 -0.650 1.550
+ 1303 hg ser 139 26.808 -18.563 45.242 0.400 0.760
+ 1304 c ser 139 29.278 -18.189 44.252 0.600 1.870
+ 1305 o ser 139 29.199 -19.241 43.632 -0.550 1.550 0.000
+ 1306 n glu 140 30.151 -17.966 45.256 -0.400 1.830
+ 1307 h glu 140 30.173 -17.089 45.736 0.250 0.800
+ 1308 ca glu 140 31.070 -19.058 45.605 0.100 2.265
+ 1309 cb glu 140 32.226 -18.585 46.501 0.000 2.235
+ 1310 cg glu 140 33.151 -17.595 45.786 0.000 2.235
+ 1311 cd glu 140 34.422 -17.383 46.591 0.140 1.870
+ 1312 oe1 glu 140 35.102 -18.363 46.889 -0.570 1.660
+ 1313 oe2 glu 140 34.735 -16.241 46.909 -0.570 1.660
+ 1314 c glu 140 30.491 -20.397 46.072 0.600 1.870
+ 1315 o glu 140 30.886 -21.417 45.523 -0.550 1.550 -1.000
+ 1316 n pro 141 29.541 -20.410 47.063 -0.250 1.830
+ 1317 cd pro 141 29.045 -19.306 47.888 0.100 2.235
+ 1318 ca pro 141 28.890 -21.686 47.425 0.100 2.265
+ 1319 cb pro 141 27.919 -21.291 48.543 0.000 2.235
+ 1320 cg pro 141 28.462 -19.988 49.116 0.000 2.235
+ 1321 c pro 141 28.169 -22.407 46.286 0.600 1.870
+ 1322 o pro 141 28.034 -23.623 46.271 -0.550 1.550 0.000
+ 1323 n his 142 27.714 -21.578 45.325 -0.400 1.830
+ 1324 h his 142 27.924 -20.603 45.380 0.250 0.800
+ 1325 ca his 142 27.019 -22.109 44.153 0.100 2.265
+ 1326 cb his 142 26.224 -20.962 43.516 0.000 2.235
+ 1327 cg his 142 25.207 -21.432 42.500 0.100 2.040
+ 1328 nd1 his 142 24.541 -20.575 41.703 -0.400 1.720
+ 1329 hd1 his 142 24.622 -19.600 41.686 0.300 0.800
+ 1330 cd2 his 142 24.779 -22.733 42.221 0.100 2.100
+ 1331 ne2 his 142 23.847 -22.651 41.246 -0.400 1.720
+ 1332 ce1 his 142 23.703 -21.326 40.925 0.300 2.100
+ 1333 c his 142 27.969 -22.773 43.163 0.600 1.870
+ 1334 o his 142 27.724 -23.855 42.643 -0.550 1.550 0.000
+ 1335 n ala 143 29.103 -22.073 42.969 -0.400 1.830
+ 1336 h ala 143 29.237 -21.217 43.466 0.250 0.800
+ 1337 ca ala 143 30.180 -22.631 42.151 0.100 2.265
+ 1338 cb ala 143 31.257 -21.572 41.898 0.000 2.165
+ 1339 c ala 143 30.834 -23.856 42.772 0.600 1.870
+ 1340 o ala 143 31.354 -24.721 42.084 -0.550 1.550 0.000
+ 1341 n arg 144 30.756 -23.888 44.119 -0.400 1.830
+ 1342 h arg 144 30.291 -23.150 44.608 0.250 0.800
+ 1343 ca arg 144 31.286 -25.020 44.873 0.100 2.265
+ 1344 cb arg 144 31.473 -24.603 46.329 0.000 2.235
+ 1345 cg arg 144 32.322 -25.560 47.164 0.000 2.235
+ 1346 cd arg 144 32.457 -25.068 48.602 0.100 2.235
+ 1347 ne arg 144 33.116 -23.763 48.642 -0.400 1.830
+ 1348 he arg 144 34.000 -23.643 48.190 0.300 0.800
+ 1349 cz arg 144 32.572 -22.740 49.333 0.500 1.870
+ 1350 nh1 arg 144 31.418 -22.883 49.979 -0.450 1.830
+ 1351 hh11 arg 144 31.042 -22.117 50.500 0.350 0.600
+ 1352 hh12 arg 144 30.926 -23.752 49.950 0.350 0.600
+ 1353 nh2 arg 144 33.194 -21.568 49.369 -0.450 1.830
+ 1354 hh21 arg 144 34.058 -21.449 48.879 0.350 0.600
+ 1355 hh22 arg 144 32.805 -20.803 49.883 0.350 0.600
+ 1356 c arg 144 30.428 -26.260 44.768 0.600 1.870
+ 1357 o arg 144 30.922 -27.378 44.698 -0.550 1.550 1.000
+ 1358 n phe 145 29.106 -26.002 44.719 -0.400 1.830
+ 1359 h phe 145 28.762 -25.066 44.817 0.250 0.800
+ 1360 ca phe 145 28.174 -27.110 44.521 0.100 2.265
+ 1361 cb phe 145 26.735 -26.586 44.625 0.000 2.235
+ 1362 cg phe 145 25.723 -27.710 44.575 0.000 2.040
+ 1363 cd1 phe 145 25.648 -28.634 45.641 0.000 1.990
+ 1364 cd2 phe 145 24.867 -27.810 43.457 0.000 1.990
+ 1365 ce1 phe 145 24.695 -29.669 45.592 0.000 1.990
+ 1366 ce2 phe 145 23.912 -28.843 43.406 0.000 1.990
+ 1367 cz phe 145 23.834 -29.756 44.478 0.000 1.990
+ 1368 c phe 145 28.411 -27.864 43.221 0.600 1.870
+ 1369 o phe 145 28.505 -29.084 43.198 -0.550 1.550 0.000
+ 1370 n tyr 146 28.540 -27.060 42.145 -0.400 1.830
+ 1371 h tyr 146 28.517 -26.066 42.257 0.250 0.800
+ 1372 ca tyr 146 28.765 -27.677 40.838 0.100 2.265
+ 1373 cb tyr 146 28.434 -26.684 39.711 0.000 2.235
+ 1374 cg tyr 146 26.960 -26.310 39.667 0.000 2.040
+ 1375 cd1 tyr 146 25.979 -27.246 40.061 0.000 1.990
+ 1376 ce1 tyr 146 24.623 -26.897 39.993 0.000 1.990
+ 1377 cd2 tyr 146 26.604 -25.025 39.203 0.000 1.990
+ 1378 ce2 tyr 146 25.245 -24.675 39.128 0.000 1.990
+ 1379 cz tyr 146 24.270 -25.616 39.528 0.250 2.040
+ 1380 oh tyr 146 22.934 -25.274 39.462 -0.650 1.550
+ 1381 hh tyr 146 22.402 -26.001 39.764 0.400 0.760
+ 1382 c tyr 146 30.144 -28.284 40.642 0.600 1.870
+ 1383 o tyr 146 30.304 -29.316 40.001 -0.550 1.550 0.000
+ 1384 n ala 147 31.137 -27.595 41.243 -0.400 1.830
+ 1385 h ala 147 30.923 -26.783 41.785 0.250 0.800
+ 1386 ca ala 147 32.521 -28.056 41.118 0.100 2.265
+ 1387 cb ala 147 33.503 -27.019 41.667 0.000 2.165
+ 1388 c ala 147 32.790 -29.373 41.816 0.600 1.870
+ 1389 o ala 147 33.477 -30.239 41.292 -0.550 1.550 0.000
+ 1390 n ala 148 32.178 -29.496 43.013 -0.400 1.830
+ 1391 h ala 148 31.656 -28.728 43.383 0.250 0.800
+ 1392 ca ala 148 32.277 -30.751 43.761 0.100 2.265
+ 1393 cb ala 148 31.577 -30.622 45.111 0.000 2.165
+ 1394 c ala 148 31.715 -31.965 43.042 0.600 1.870
+ 1395 o ala 148 32.233 -33.071 43.149 -0.550 1.550 0.000
+ 1396 n gln 149 30.644 -31.690 42.267 -0.400 1.830
+ 1397 h gln 149 30.283 -30.757 42.243 0.250 0.800
+ 1398 ca gln 149 30.073 -32.757 41.441 0.100 2.265
+ 1399 cb gln 149 28.719 -32.343 40.866 0.000 2.235
+ 1400 cg gln 149 27.733 -31.880 41.935 0.000 2.235
+ 1401 cd gln 149 26.399 -31.557 41.307 0.550 1.870
+ 1402 oe1 gln 149 25.959 -30.414 41.237 -0.550 1.550
+ 1403 ne2 gln 149 25.761 -32.647 40.859 -0.600 1.830
+ 1404 he21 gln 149 26.180 -33.554 40.913 0.300 0.800
+ 1405 he22 gln 149 24.850 -32.572 40.462 0.300 0.800
+ 1406 c gln 149 30.983 -33.232 40.321 0.600 1.870
+ 1407 o gln 149 30.980 -34.395 39.942 -0.550 1.550 0.000
+ 1408 n ile 150 31.784 -32.264 39.829 -0.400 1.830
+ 1409 h ile 150 31.745 -31.334 40.200 0.250 0.800
+ 1410 ca ile 150 32.764 -32.587 38.790 0.100 2.265
+ 1411 cb ile 150 33.120 -31.315 38.001 0.000 2.265
+ 1412 cg2 ile 150 34.121 -31.583 36.872 0.000 2.165
+ 1413 cg1 ile 150 31.855 -30.701 37.401 0.000 2.235
+ 1414 cd1 ile 150 31.204 -31.610 36.355 0.000 2.165
+ 1415 c ile 150 34.004 -33.302 39.310 0.600 1.870
+ 1416 o ile 150 34.617 -34.097 38.608 -0.550 1.550 0.000
+ 1417 n val 151 34.329 -33.017 40.592 -0.400 1.830
+ 1418 h val 151 33.786 -32.356 41.112 0.250 0.800
+ 1419 ca val 151 35.430 -33.758 41.217 0.100 2.265
+ 1420 cb val 151 35.823 -33.137 42.568 0.000 2.265
+ 1421 cg1 val 151 37.045 -33.828 43.177 0.000 2.165
+ 1422 cg2 val 151 36.088 -31.637 42.450 0.000 2.165
+ 1423 c val 151 35.109 -35.237 41.377 0.600 1.870
+ 1424 o val 151 35.937 -36.106 41.136 -0.550 1.550 0.000
+ 1425 n leu 152 33.832 -35.460 41.753 -0.400 1.830
+ 1426 h leu 152 33.235 -34.677 41.936 0.250 0.800
+ 1427 ca leu 152 33.324 -36.827 41.876 0.100 2.265
+ 1428 cb leu 152 32.004 -36.829 42.649 0.000 2.235
+ 1429 cg leu 152 32.145 -36.278 44.069 0.000 2.265
+ 1430 cd1 leu 152 30.787 -36.147 44.759 0.000 2.165
+ 1431 cd2 leu 152 33.142 -37.082 44.908 0.000 2.165
+ 1432 c leu 152 33.169 -37.579 40.565 0.600 1.870
+ 1433 o leu 152 33.483 -38.760 40.464 -0.550 1.550 0.000
+ 1434 n thr 153 32.695 -36.826 39.552 -0.400 1.830
+ 1435 h thr 153 32.450 -35.869 39.710 0.250 0.800
+ 1436 ca thr 153 32.548 -37.412 38.220 0.100 2.265
+ 1437 cb thr 153 31.740 -36.459 37.326 0.250 2.265
+ 1438 og1 thr 153 30.454 -36.235 37.910 -0.650 1.550
+ 1439 hg1 thr 153 30.020 -35.585 37.373 0.400 0.760
+ 1440 cg2 thr 153 31.577 -36.952 35.887 0.000 2.165
+ 1441 c thr 153 33.871 -37.810 37.583 0.600 1.870
+ 1442 o thr 153 34.000 -38.877 37.002 -0.550 1.550 0.000
+ 1443 n phe 154 34.861 -36.913 37.757 -0.400 1.830
+ 1444 h phe 154 34.693 -36.073 38.274 0.250 0.800
+ 1445 ca phe 154 36.198 -37.226 37.249 0.100 2.265
+ 1446 cb phe 154 37.013 -35.952 36.980 0.000 2.235
+ 1447 cg phe 154 36.477 -35.078 35.857 0.000 2.040
+ 1448 cd1 phe 154 35.524 -35.556 34.926 0.000 1.990
+ 1449 cd2 phe 154 36.978 -33.761 35.754 0.000 1.990
+ 1450 ce1 phe 154 35.074 -34.718 33.887 0.000 1.990
+ 1451 ce2 phe 154 36.535 -32.920 34.713 0.000 1.990
+ 1452 cz phe 154 35.587 -33.408 33.790 0.000 1.990
+ 1453 c phe 154 37.003 -38.183 38.117 0.600 1.870
+ 1454 o phe 154 37.969 -38.781 37.664 -0.550 1.550 0.000
+ 1455 n glu 155 36.547 -38.343 39.377 -0.400 1.830
+ 1456 h glu 155 35.768 -37.807 39.706 0.250 0.800
+ 1457 ca glu 155 37.133 -39.401 40.207 0.100 2.265
+ 1458 cb glu 155 36.755 -39.175 41.679 0.000 2.235
+ 1459 cg glu 155 37.416 -40.129 42.681 0.000 2.235
+ 1460 cd glu 155 37.131 -39.687 44.107 0.140 1.870
+ 1461 oe1 glu 155 38.070 -39.289 44.791 -0.570 1.660
+ 1462 oe2 glu 155 35.979 -39.737 44.538 -0.570 1.660
+ 1463 c glu 155 36.733 -40.785 39.709 0.600 1.870
+ 1464 o glu 155 37.532 -41.711 39.615 -0.550 1.550 -1.000
+ 1465 n tyr 156 35.441 -40.829 39.325 -0.400 1.830
+ 1466 h tyr 156 34.859 -40.027 39.460 0.250 0.800
+ 1467 ca tyr 156 34.883 -41.993 38.645 0.100 2.265
+ 1468 cb tyr 156 33.364 -41.792 38.541 0.000 2.235
+ 1469 cg tyr 156 32.675 -42.960 37.878 0.000 2.040
+ 1470 cd1 tyr 156 32.210 -42.807 36.555 0.000 1.990
+ 1471 ce1 tyr 156 31.593 -43.896 35.924 0.000 1.990
+ 1472 cd2 tyr 156 32.520 -44.164 38.593 0.000 1.990
+ 1473 ce2 tyr 156 31.902 -45.252 37.960 0.000 1.990
+ 1474 cz tyr 156 31.467 -45.110 36.628 0.250 2.040
+ 1475 oh tyr 156 30.918 -46.199 35.988 -0.650 1.550
+ 1476 hh tyr 156 30.920 -46.044 35.052 0.400 0.760
+ 1477 c tyr 156 35.527 -42.281 37.294 0.600 1.870
+ 1478 o tyr 156 35.929 -43.401 37.006 -0.550 1.550 0.000
+ 1479 n leu 157 35.616 -41.209 36.478 -0.400 1.830
+ 1480 h leu 157 35.328 -40.311 36.809 0.250 0.800
+ 1481 ca leu 157 36.150 -41.390 35.126 0.100 2.265
+ 1482 cb leu 157 35.944 -40.144 34.256 0.000 2.235
+ 1483 cg leu 157 34.480 -39.776 33.987 0.000 2.265
+ 1484 cd1 leu 157 34.369 -38.537 33.096 0.000 2.165
+ 1485 cd2 leu 157 33.675 -40.943 33.412 0.000 2.165
+ 1486 c leu 157 37.608 -41.803 35.078 0.600 1.870
+ 1487 o leu 157 37.995 -42.669 34.307 -0.550 1.550 0.000
+ 1488 n his 158 38.404 -41.159 35.951 -0.400 1.830
+ 1489 h his 158 38.017 -40.512 36.610 0.250 0.800
+ 1490 ca his 158 39.842 -41.431 35.892 0.100 2.265
+ 1491 cb his 158 40.631 -40.291 36.541 0.000 2.235
+ 1492 cg his 158 40.391 -38.972 35.829 0.100 2.040
+ 1493 nd1 his 158 39.746 -38.830 34.651 -0.400 1.720
+ 1494 hd1 his 158 39.361 -39.539 34.093 0.300 0.800
+ 1495 cd2 his 158 40.782 -37.708 36.274 0.100 2.100
+ 1496 ne2 his 158 40.363 -36.802 35.360 -0.400 1.720
+ 1497 ce1 his 158 39.726 -37.493 34.359 0.300 2.100
+ 1498 c his 158 40.273 -42.781 36.443 0.600 1.870
+ 1499 o his 158 41.282 -43.342 36.031 -0.550 1.550 0.000
+ 1500 n ser 159 39.433 -43.299 37.362 -0.400 1.830
+ 1501 h ser 159 38.642 -42.769 37.669 0.250 0.800
+ 1502 ca ser 159 39.616 -44.686 37.800 0.100 2.265
+ 1503 cb ser 159 38.714 -44.969 39.000 0.250 2.235
+ 1504 og ser 159 38.955 -46.289 39.495 -0.650 1.550
+ 1505 hg ser 159 38.200 -46.522 40.019 0.400 0.760
+ 1506 c ser 159 39.364 -45.701 36.694 0.600 1.870
+ 1507 o ser 159 40.018 -46.731 36.589 -0.550 1.550 0.000
+ 1508 n leu 160 38.389 -45.315 35.851 -0.400 1.830
+ 1509 h leu 160 37.928 -44.443 36.013 0.250 0.800
+ 1510 ca leu 160 38.024 -46.114 34.682 0.100 2.265
+ 1511 cb leu 160 36.550 -45.870 34.355 0.000 2.235
+ 1512 cg leu 160 35.491 -46.656 35.136 0.000 2.265
+ 1513 cd1 leu 160 35.623 -46.628 36.662 0.000 2.165
+ 1514 cd2 leu 160 34.112 -46.176 34.699 0.000 2.165
+ 1515 c leu 160 38.865 -45.831 33.444 0.600 1.870
+ 1516 o leu 160 38.464 -46.145 32.331 -0.550 1.550 0.000
+ 1517 n asp 161 40.042 -45.206 33.693 -0.400 1.830
+ 1518 h asp 161 40.295 -45.010 34.639 0.250 0.800
+ 1519 ca asp 161 41.015 -44.866 32.646 0.100 2.265
+ 1520 cb asp 161 41.735 -46.125 32.124 0.000 2.235
+ 1521 cg asp 161 42.319 -46.927 33.277 0.140 1.870
+ 1522 od1 asp 161 43.301 -46.485 33.871 -0.570 1.660
+ 1523 od2 asp 161 41.784 -47.993 33.579 -0.570 1.660
+ 1524 c asp 161 40.497 -43.982 31.514 0.600 1.870
+ 1525 o asp 161 40.971 -44.014 30.384 -0.550 1.550 -1.000
+ 1526 n leu 162 39.476 -43.189 31.889 -0.400 1.830
+ 1527 h leu 162 39.183 -43.199 32.843 0.250 0.800
+ 1528 ca leu 162 38.828 -42.296 30.933 0.100 2.265
+ 1529 cb leu 162 37.312 -42.317 31.137 0.000 2.235
+ 1530 cg leu 162 36.634 -43.612 30.693 0.000 2.265
+ 1531 cd1 leu 162 35.311 -43.847 31.421 0.000 2.165
+ 1532 cd2 leu 162 36.431 -43.643 29.179 0.000 2.165
+ 1533 c leu 162 39.323 -40.872 31.036 0.600 1.870
+ 1534 o leu 162 39.506 -40.316 32.113 -0.550 1.550 0.000
+ 1535 n ile 163 39.502 -40.312 29.830 -0.400 1.830
+ 1536 h ile 163 39.372 -40.862 29.005 0.250 0.800
+ 1537 ca ile 163 39.752 -38.879 29.733 0.100 2.265
+ 1538 cb ile 163 41.119 -38.631 29.053 0.000 2.265
+ 1539 cg2 ile 163 41.111 -39.016 27.562 0.000 2.165
+ 1540 cg1 ile 163 41.607 -37.194 29.252 0.000 2.235
+ 1541 cd1 ile 163 43.002 -36.949 28.680 0.000 2.165
+ 1542 c ile 163 38.584 -38.203 29.030 0.600 1.870
+ 1543 o ile 163 38.023 -38.729 28.076 -0.550 1.550 0.000
+ 1544 n tyr 164 38.203 -37.038 29.580 -0.400 1.830
+ 1545 h tyr 164 38.730 -36.602 30.313 0.250 0.800
+ 1546 ca tyr 164 36.953 -36.467 29.084 0.100 2.265
+ 1547 cb tyr 164 36.145 -35.931 30.280 0.000 2.235
+ 1548 cg tyr 164 34.822 -35.325 29.873 0.000 2.040
+ 1549 cd1 tyr 164 34.574 -33.996 30.261 0.000 1.990
+ 1550 ce1 tyr 164 33.376 -33.388 29.870 0.000 1.990
+ 1551 cd2 tyr 164 33.886 -36.075 29.125 0.000 1.990
+ 1552 ce2 tyr 164 32.689 -35.459 28.721 0.000 1.990
+ 1553 cz tyr 164 32.461 -34.116 29.087 0.250 2.040
+ 1554 oh tyr 164 31.314 -33.481 28.667 -0.650 1.550
+ 1555 hh tyr 164 31.378 -32.558 28.878 0.400 0.760
+ 1556 c tyr 164 37.121 -35.470 27.943 0.600 1.870
+ 1557 o tyr 164 36.419 -35.538 26.941 -0.550 1.550 0.000
+ 1558 n arg 165 38.104 -34.559 28.135 -0.400 1.830
+ 1559 h arg 165 38.598 -34.579 29.006 0.250 0.800
+ 1560 ca arg 165 38.512 -33.602 27.089 0.100 2.265
+ 1561 cb arg 165 39.141 -34.299 25.870 0.000 2.235
+ 1562 cg arg 165 40.307 -35.230 26.200 0.000 2.235
+ 1563 cd arg 165 40.971 -35.817 24.953 0.100 2.235
+ 1564 ne arg 165 40.044 -36.617 24.152 -0.400 1.830
+ 1565 he arg 165 39.098 -36.749 24.453 0.300 0.800
+ 1566 cz arg 165 40.450 -37.182 22.994 0.500 1.870
+ 1567 nh1 arg 165 41.699 -37.057 22.557 -0.450 1.830
+ 1568 hh11 arg 165 41.965 -37.490 21.694 0.350 0.600
+ 1569 hh12 arg 165 42.381 -36.540 23.081 0.350 0.600
+ 1570 nh2 arg 165 39.588 -37.887 22.266 -0.450 1.830
+ 1571 hh21 arg 165 38.641 -37.981 22.579 0.350 0.600
+ 1572 hh22 arg 165 39.880 -38.322 21.413 0.350 0.600
+ 1573 c arg 165 37.499 -32.571 26.595 0.600 1.870
+ 1574 o arg 165 37.785 -31.814 25.673 -0.550 1.550 1.000
+ 1575 n asp 166 36.307 -32.577 27.231 -0.400 1.830
+ 1576 h asp 166 36.131 -33.235 27.963 0.250 0.800
+ 1577 ca asp 166 35.243 -31.713 26.716 0.100 2.265
+ 1578 cb asp 166 34.371 -32.487 25.714 0.000 2.235
+ 1579 cg asp 166 33.743 -31.571 24.668 0.140 1.870
+ 1580 od1 asp 166 34.251 -30.473 24.440 -0.570 1.660
+ 1581 od2 asp 166 32.744 -31.971 24.075 -0.570 1.660
+ 1582 c asp 166 34.408 -31.054 27.798 0.600 1.870
+ 1583 o asp 166 33.182 -31.044 27.777 -0.550 1.550 -1.000
+ 1584 n leu 167 35.154 -30.505 28.773 -0.400 1.830
+ 1585 h leu 167 36.152 -30.499 28.702 0.250 0.800
+ 1586 ca leu 167 34.454 -29.820 29.855 0.100 2.265
+ 1587 cb leu 167 35.184 -30.036 31.185 0.000 2.235
+ 1588 cg leu 167 34.423 -29.523 32.414 0.000 2.265
+ 1589 cd1 leu 167 33.099 -30.261 32.621 0.000 2.165
+ 1590 cd2 leu 167 35.290 -29.550 33.671 0.000 2.165
+ 1591 c leu 167 34.272 -28.349 29.554 0.600 1.870
+ 1592 o leu 167 35.227 -27.613 29.348 -0.550 1.550 0.000
+ 1593 n lys 168 32.976 -27.982 29.532 -0.400 1.830
+ 1594 h lys 168 32.281 -28.687 29.666 0.250 0.800
+ 1595 ca lys 168 32.542 -26.607 29.283 0.100 2.265
+ 1596 cb lys 168 32.770 -26.250 27.800 0.000 2.235
+ 1597 cg lys 168 32.207 -27.209 26.749 0.000 2.235
+ 1598 cd lys 168 32.662 -26.765 25.359 0.000 2.235
+ 1599 ce lys 168 32.147 -27.638 24.215 0.250 2.235
+ 1600 nz lys 168 32.581 -27.045 22.943 -0.300 1.650
+ 1601 hz1 lys 168 33.609 -26.877 22.968 0.350 0.600
+ 1602 hz2 lys 168 32.089 -26.138 22.811 0.350 0.600
+ 1603 hz3 lys 168 32.342 -27.683 22.158 0.350 0.600
+ 1604 c lys 168 31.093 -26.449 29.738 0.600 1.870
+ 1605 o lys 168 30.386 -27.442 29.860 -0.550 1.550 1.000
+ 1606 n pro 169 30.661 -25.185 30.020 -0.250 1.830
+ 1607 cd pro 169 31.449 -23.954 30.013 0.100 2.235
+ 1608 ca pro 169 29.272 -24.937 30.451 0.100 2.265
+ 1609 cb pro 169 29.200 -23.409 30.508 0.000 2.235
+ 1610 cg pro 169 30.625 -22.975 30.831 0.000 2.235
+ 1611 c pro 169 28.177 -25.549 29.587 0.600 1.870
+ 1612 o pro 169 27.112 -25.927 30.064 -0.550 1.550 0.000
+ 1613 n glu 170 28.515 -25.642 28.288 -0.400 1.830
+ 1614 h glu 170 29.409 -25.310 27.981 0.250 0.800
+ 1615 ca glu 170 27.585 -26.236 27.329 0.100 2.265
+ 1616 cb glu 170 27.997 -25.933 25.886 0.000 2.235
+ 1617 cg glu 170 28.238 -24.454 25.564 0.000 2.235
+ 1618 cd glu 170 29.712 -24.117 25.706 0.140 1.870
+ 1619 oe1 glu 170 30.114 -23.649 26.769 -0.570 1.660
+ 1620 oe2 glu 170 30.450 -24.316 24.742 -0.570 1.660
+ 1621 c glu 170 27.377 -27.735 27.473 0.600 1.870
+ 1622 o glu 170 26.310 -28.267 27.197 -0.550 1.550 -1.000
+ 1623 n asn 171 28.452 -28.398 27.936 -0.400 1.830
+ 1624 h asn 171 29.292 -27.903 28.159 0.250 0.800
+ 1625 ca asn 171 28.343 -29.836 28.189 0.100 2.265
+ 1626 cb asn 171 29.704 -30.509 28.002 0.000 2.235
+ 1627 cg asn 171 30.041 -30.621 26.525 0.550 1.870
+ 1628 od1 asn 171 29.957 -29.667 25.757 -0.550 1.550
+ 1629 nd2 asn 171 30.429 -31.855 26.167 -0.600 1.830
+ 1630 hd21 asn 171 30.435 -32.592 26.846 0.300 0.800
+ 1631 hd22 asn 171 30.732 -32.048 25.232 0.300 0.800
+ 1632 c asn 171 27.759 -30.200 29.548 0.600 1.870
+ 1633 o asn 171 27.724 -31.355 29.950 -0.550 1.550 0.000
+ 1634 n leu 172 27.302 -29.144 30.243 -0.400 1.830
+ 1635 h leu 172 27.337 -28.221 29.860 0.250 0.800
+ 1636 ca leu 172 26.707 -29.372 31.553 0.100 2.265
+ 1637 cb leu 172 27.437 -28.501 32.574 0.000 2.235
+ 1638 cg leu 172 28.867 -29.005 32.785 0.000 2.265
+ 1639 cd1 leu 172 29.774 -27.970 33.449 0.000 2.165
+ 1640 cd2 leu 172 28.859 -30.330 33.543 0.000 2.165
+ 1641 c leu 172 25.215 -29.127 31.535 0.600 1.870
+ 1642 o leu 172 24.738 -28.149 30.976 -0.550 1.550 0.000
+ 1643 n leu 173 24.500 -30.085 32.150 -0.400 1.830
+ 1644 h leu 173 24.961 -30.858 32.586 0.250 0.800
+ 1645 ca leu 173 23.040 -30.004 32.129 0.100 2.265
+ 1646 cb leu 173 22.440 -31.141 31.305 0.000 2.235
+ 1647 cg leu 173 22.829 -31.162 29.827 0.000 2.265
+ 1648 cd1 leu 173 22.529 -32.524 29.210 0.000 2.165
+ 1649 cd2 leu 173 22.165 -30.040 29.029 0.000 2.165
+ 1650 c leu 173 22.461 -30.054 33.523 0.600 1.870
+ 1651 o leu 173 22.604 -31.036 34.237 -0.550 1.550 0.000
+ 1652 n ile 174 21.799 -28.947 33.886 -0.400 1.830
+ 1653 h ile 174 21.648 -28.213 33.224 0.250 0.800
+ 1654 ca ile 174 21.242 -28.904 35.237 0.100 2.265
+ 1655 cb ile 174 21.176 -27.453 35.735 0.000 2.265
+ 1656 cg2 ile 174 20.685 -27.388 37.186 0.000 2.165
+ 1657 cg1 ile 174 22.569 -26.828 35.621 0.000 2.235
+ 1658 cd1 ile 174 22.631 -25.387 36.124 0.000 2.165
+ 1659 c ile 174 19.895 -29.599 35.327 0.600 1.870
+ 1660 o ile 174 18.910 -29.180 34.734 -0.550 1.550 0.000
+ 1661 n asp 175 19.910 -30.701 36.098 -0.400 1.830
+ 1662 h asp 175 20.738 -30.965 36.594 0.250 0.800
+ 1663 ca asp 175 18.671 -31.463 36.233 0.100 2.265
+ 1664 cb asp 175 18.966 -32.915 36.653 0.000 2.235
+ 1665 cg asp 175 19.729 -32.997 37.964 0.140 1.870
+ 1666 od1 asp 175 19.154 -32.677 39.002 -0.570 1.660
+ 1667 od2 asp 175 20.896 -33.390 37.931 -0.570 1.660
+ 1668 c asp 175 17.618 -30.796 37.099 0.600 1.870
+ 1669 o asp 175 17.814 -29.719 37.649 -0.550 1.550 -1.000
+ 1670 n gln 176 16.471 -31.500 37.173 -0.400 1.830
+ 1671 h gln 176 16.403 -32.389 36.721 0.250 0.800
+ 1672 ca gln 176 15.293 -30.942 37.839 0.100 2.265
+ 1673 cb gln 176 14.032 -31.770 37.539 0.000 2.235
+ 1674 cg gln 176 13.584 -31.827 36.070 0.000 2.235
+ 1675 cd gln 176 14.471 -32.744 35.251 0.550 1.870
+ 1676 oe1 gln 176 15.292 -32.311 34.452 -0.550 1.550
+ 1677 ne2 gln 176 14.256 -34.049 35.493 -0.600 1.830
+ 1678 he21 gln 176 13.575 -34.345 36.165 0.300 0.800
+ 1679 he22 gln 176 14.775 -34.746 35.001 0.300 0.800
+ 1680 c gln 176 15.403 -30.721 39.339 0.600 1.870
+ 1681 o gln 176 14.552 -30.082 39.943 -0.550 1.550 0.000
+ 1682 n gln 177 16.486 -31.281 39.919 -0.400 1.830
+ 1683 h gln 177 17.155 -31.808 39.390 0.250 0.800
+ 1684 ca gln 177 16.686 -31.035 41.346 0.100 2.265
+ 1685 cb gln 177 16.842 -32.351 42.110 0.000 2.235
+ 1686 cg gln 177 15.788 -33.399 41.728 0.000 2.235
+ 1687 cd gln 177 15.840 -34.616 42.639 0.550 1.870
+ 1688 oe1 gln 177 14.813 -35.151 43.039 -0.550 1.550
+ 1689 ne2 gln 177 17.078 -35.041 42.956 -0.600 1.830
+ 1690 he21 gln 177 17.172 -35.839 43.551 0.300 0.800
+ 1691 he22 gln 177 17.906 -34.591 42.623 0.300 0.800
+ 1692 c gln 177 17.829 -30.086 41.677 0.600 1.870
+ 1693 o gln 177 18.220 -29.945 42.829 -0.550 1.550 0.000
+ 1694 n gly 178 18.341 -29.444 40.606 -0.400 1.830
+ 1695 h gly 178 18.001 -29.660 39.692 0.250 0.800
+ 1696 ca gly 178 19.403 -28.457 40.796 0.100 2.235
+ 1697 c gly 178 20.833 -28.968 40.697 0.600 1.870
+ 1698 o gly 178 21.789 -28.205 40.780 -0.550 1.550 0.000
+ 1699 n tyr 179 20.932 -30.299 40.515 -0.400 1.830
+ 1700 h tyr 179 20.098 -30.837 40.386 0.250 0.800
+ 1701 ca tyr 179 22.244 -30.923 40.328 0.100 2.265
+ 1702 cb tyr 179 22.199 -32.382 40.807 0.000 2.235
+ 1703 cg tyr 179 22.183 -32.495 42.315 0.000 2.040
+ 1704 cd1 tyr 179 21.006 -32.201 43.035 0.000 1.990
+ 1705 ce1 tyr 179 21.016 -32.311 44.435 0.000 1.990
+ 1706 cd2 tyr 179 23.364 -32.912 42.964 0.000 1.990
+ 1707 ce2 tyr 179 23.375 -33.030 44.363 0.000 1.990
+ 1708 cz tyr 179 22.204 -32.714 45.079 0.250 2.040
+ 1709 oh tyr 179 22.228 -32.804 46.454 -0.650 1.550
+ 1710 hh tyr 179 21.460 -32.374 46.812 0.400 0.760
+ 1711 c tyr 179 22.669 -30.844 38.871 0.600 1.870
+ 1712 o tyr 179 22.001 -30.215 38.062 -0.550 1.550 0.000
+ 1713 n ile 180 23.803 -31.502 38.561 -0.400 1.830
+ 1714 h ile 180 24.334 -31.987 39.248 0.250 0.800
+ 1715 ca ile 180 24.228 -31.512 37.163 0.100 2.265
+ 1716 cb ile 180 25.500 -30.679 36.931 0.000 2.265
+ 1717 cg2 ile 180 25.209 -29.207 37.220 0.000 2.165
+ 1718 cg1 ile 180 26.696 -31.190 37.738 0.000 2.235
+ 1719 cd1 ile 180 27.947 -30.337 37.559 0.000 2.165
+ 1720 c ile 180 24.377 -32.904 36.578 0.600 1.870
+ 1721 o ile 180 24.353 -33.917 37.270 -0.550 1.550 0.000
+ 1722 n gln 181 24.508 -32.865 35.240 -0.400 1.830
+ 1723 h gln 181 24.531 -31.967 34.801 0.250 0.800
+ 1724 ca gln 181 24.432 -34.061 34.411 0.100 2.265
+ 1725 cb gln 181 22.960 -34.333 34.065 0.000 2.235
+ 1726 cg gln 181 22.602 -35.771 33.676 0.000 2.235
+ 1727 cd gln 181 22.591 -36.674 34.894 0.550 1.870
+ 1728 oe1 gln 181 23.392 -36.549 35.811 -0.550 1.550
+ 1729 ne2 gln 181 21.632 -37.612 34.861 -0.600 1.830
+ 1730 he21 gln 181 21.607 -38.283 35.602 0.300 0.800
+ 1731 he22 gln 181 20.957 -37.655 34.122 0.300 0.800
+ 1732 c gln 181 25.259 -33.855 33.157 0.600 1.870
+ 1733 o gln 181 24.924 -33.057 32.291 -0.550 1.550 0.000
+ 1734 n val 182 26.386 -34.585 33.124 -0.400 1.830
+ 1735 h val 182 26.552 -35.293 33.808 0.250 0.800
+ 1736 ca val 182 27.360 -34.312 32.069 0.100 2.265
+ 1737 cb val 182 28.792 -34.564 32.572 0.000 2.265
+ 1738 cg1 val 182 29.834 -34.012 31.594 0.000 2.165
+ 1739 cg2 val 182 29.012 -34.002 33.979 0.000 2.165
+ 1740 c val 182 27.081 -35.085 30.791 0.600 1.870
+ 1741 o val 182 26.882 -36.295 30.795 -0.550 1.550 0.000
+ 1742 n thr 183 27.057 -34.302 29.697 -0.400 1.830
+ 1743 h thr 183 27.274 -33.328 29.773 0.250 0.800
+ 1744 ca thr 183 26.683 -34.890 28.416 0.100 2.265
+ 1745 cb thr 183 25.442 -34.164 27.876 0.250 2.265
+ 1746 og1 thr 183 24.820 -34.920 26.831 -0.650 1.550
+ 1747 hg1 thr 183 24.130 -34.376 26.476 0.400 0.760
+ 1748 cg2 thr 183 25.745 -32.733 27.416 0.000 2.165
+ 1749 c thr 183 27.804 -34.907 27.392 0.600 1.870
+ 1750 o thr 183 28.842 -34.278 27.562 -0.550 1.550 0.000
+ 1751 n asp 184 27.508 -35.664 26.311 -0.400 1.830
+ 1752 h asp 184 26.610 -36.106 26.294 0.250 0.800
+ 1753 ca asp 184 28.369 -35.752 25.132 0.100 2.265
+ 1754 cb asp 184 28.450 -34.407 24.404 0.000 2.235
+ 1755 cg asp 184 28.213 -34.592 22.922 0.140 1.870
+ 1756 od1 asp 184 29.076 -35.137 22.237 -0.570 1.660
+ 1757 od2 asp 184 27.154 -34.179 22.457 -0.570 1.660
+ 1758 c asp 184 29.743 -36.340 25.366 0.600 1.870
+ 1759 o asp 184 30.695 -35.664 25.736 -0.550 1.550 -1.000
+ 1760 n phe 185 29.785 -37.658 25.119 -0.400 1.830
+ 1761 h phe 185 28.972 -38.112 24.750 0.250 0.800
+ 1762 ca phe 185 31.052 -38.369 25.270 0.100 2.265
+ 1763 cb phe 185 30.830 -39.682 26.023 0.000 2.235
+ 1764 cg phe 185 30.681 -39.404 27.500 0.000 2.040
+ 1765 cd1 phe 185 29.409 -39.113 28.039 0.000 1.990
+ 1766 cd2 phe 185 31.832 -39.442 28.318 0.000 1.990
+ 1767 ce1 phe 185 29.286 -38.853 29.418 0.000 1.990
+ 1768 ce2 phe 185 31.711 -39.185 29.697 0.000 1.990
+ 1769 cz phe 185 30.439 -38.891 30.230 0.000 1.990
+ 1770 c phe 185 31.806 -38.615 23.975 0.600 1.870
+ 1771 o phe 185 32.727 -39.421 23.921 -0.550 1.550 0.000
+ 1772 n gly 186 31.382 -37.869 22.933 -0.400 1.830
+ 1773 h gly 186 30.594 -37.260 23.028 0.250 0.800
+ 1774 ca gly 186 32.043 -37.999 21.634 0.100 2.235
+ 1775 c gly 186 33.520 -37.651 21.642 0.600 1.870
+ 1776 o gly 186 34.348 -38.345 21.068 -0.550 1.550 0.000
+ 1777 n phe 187 33.812 -36.543 22.351 -0.400 1.830
+ 1778 h phe 187 33.085 -36.027 22.804 0.250 0.800
+ 1779 ca phe 187 35.213 -36.135 22.469 0.100 2.265
+ 1780 cb phe 187 35.316 -34.636 22.779 0.000 2.235
+ 1781 cg phe 187 35.111 -33.752 21.561 0.000 2.040
+ 1782 cd1 phe 187 34.156 -34.071 20.566 0.000 1.990
+ 1783 cd2 phe 187 35.896 -32.583 21.456 0.000 1.990
+ 1784 ce1 phe 187 33.988 -33.220 19.458 0.000 1.990
+ 1785 ce2 phe 187 35.730 -31.726 20.349 0.000 1.990
+ 1786 cz phe 187 34.779 -32.056 19.359 0.000 1.990
+ 1787 c phe 187 36.031 -36.925 23.477 0.600 1.870
+ 1788 o phe 187 37.251 -36.832 23.502 -0.550 1.550 0.000
+ 1789 n ala 188 35.315 -37.721 24.299 -0.400 1.830
+ 1790 h ala 188 34.324 -37.807 24.195 0.250 0.800
+ 1791 ca ala 188 36.030 -38.548 25.270 0.100 2.265
+ 1792 cb ala 188 35.085 -38.994 26.387 0.000 2.165
+ 1793 c ala 188 36.699 -39.767 24.656 0.600 1.870
+ 1794 o ala 188 36.398 -40.177 23.540 -0.550 1.550 0.000
+ 1795 n lys 189 37.643 -40.314 25.452 -0.400 1.830
+ 1796 h lys 189 37.854 -39.894 26.335 0.250 0.800
+ 1797 ca lys 189 38.422 -41.461 24.985 0.100 2.265
+ 1798 cb lys 189 39.599 -40.964 24.130 0.000 2.235
+ 1799 cg lys 189 40.311 -42.050 23.318 0.000 2.235
+ 1800 cd lys 189 41.496 -41.514 22.516 0.000 2.235
+ 1801 ce lys 189 42.250 -42.626 21.784 0.250 2.235
+ 1802 nz lys 189 43.446 -42.068 21.142 -0.300 1.650
+ 1803 hz1 lys 189 44.049 -42.840 20.794 0.350 0.600
+ 1804 hz2 lys 189 43.985 -41.497 21.828 0.350 0.600
+ 1805 hz3 lys 189 43.164 -41.465 20.339 0.350 0.600
+ 1806 c lys 189 38.918 -42.298 26.155 0.600 1.870
+ 1807 o lys 189 39.168 -41.778 27.234 -0.550 1.550 1.000
+ 1808 n arg 190 39.058 -43.615 25.903 -0.400 1.830
+ 1809 h arg 190 38.845 -43.996 25.003 0.250 0.800
+ 1810 ca arg 190 39.672 -44.418 26.960 0.100 2.265
+ 1811 cb arg 190 38.861 -45.680 27.268 0.000 2.235
+ 1812 cg arg 190 39.290 -46.262 28.620 0.000 2.235
+ 1813 cd arg 190 38.643 -47.593 28.980 0.100 2.235
+ 1814 ne arg 190 39.118 -48.039 30.287 -0.400 1.830
+ 1815 he arg 190 39.289 -47.363 31.005 0.300 0.800
+ 1816 cz arg 190 39.296 -49.345 30.571 0.500 1.870
+ 1817 nh1 arg 190 39.031 -50.288 29.669 -0.450 1.830
+ 1818 hh11 arg 190 38.654 -50.044 28.774 0.350 0.600
+ 1819 hh12 arg 190 39.207 -51.249 29.884 0.350 0.600
+ 1820 nh2 arg 190 39.749 -49.693 31.773 -0.450 1.830
+ 1821 hh21 arg 190 39.839 -50.659 32.016 0.350 0.600
+ 1822 hh22 arg 190 40.008 -48.988 32.437 0.350 0.600
+ 1823 c arg 190 41.112 -44.787 26.669 0.600 1.870
+ 1824 o arg 190 41.401 -45.608 25.806 -0.550 1.550 1.000
+ 1825 n val 191 42.001 -44.139 27.444 -0.400 1.830
+ 1826 h val 191 41.681 -43.471 28.117 0.250 0.800
+ 1827 ca val 191 43.429 -44.433 27.294 0.100 2.265
+ 1828 cb val 191 44.149 -43.373 26.449 0.000 2.265
+ 1829 cg1 val 191 43.903 -43.585 24.958 0.000 2.165
+ 1830 cg2 val 191 43.828 -41.953 26.936 0.000 2.165
+ 1831 c val 191 44.161 -44.589 28.609 0.600 1.870
+ 1832 o val 191 43.723 -44.140 29.661 -0.550 1.550 0.000
+ 1833 n lys 192 45.333 -45.234 28.471 -0.400 1.830
+ 1834 h lys 192 45.598 -45.626 27.590 0.250 0.800
+ 1835 ca lys 192 46.246 -45.286 29.604 0.100 2.265
+ 1836 cb lys 192 46.384 -46.720 30.111 0.000 2.235
+ 1837 cg lys 192 47.153 -46.821 31.431 0.000 2.235
+ 1838 cd lys 192 46.419 -46.129 32.578 0.000 2.235
+ 1839 ce lys 192 47.097 -46.378 33.924 0.250 2.235
+ 1840 nz lys 192 46.067 -46.355 34.972 -0.300 1.650
+ 1841 hz1 lys 192 46.395 -46.913 35.787 0.350 0.600
+ 1842 hz2 lys 192 45.200 -46.783 34.586 0.350 0.600
+ 1843 hz3 lys 192 45.866 -45.378 35.267 0.350 0.600
+ 1844 c lys 192 47.601 -44.714 29.241 0.600 1.870
+ 1845 o lys 192 48.374 -45.304 28.496 -0.550 1.550 1.000
+ 1846 n gly 193 47.841 -43.525 29.815 -0.400 1.830
+ 1847 h gly 193 47.154 -43.093 30.398 0.250 0.800
+ 1848 ca gly 193 49.100 -42.855 29.510 0.100 2.235
+ 1849 c gly 193 48.886 -41.533 28.811 0.600 1.870
+ 1850 o gly 193 48.169 -40.661 29.289 -0.550 1.550 0.000
+ 1851 n arg 194 49.566 -41.427 27.654 -0.400 1.830
+ 1852 h arg 194 50.100 -42.197 27.305 0.250 0.800
+ 1853 ca arg 194 49.548 -40.137 26.966 0.100 2.265
+ 1854 cb arg 194 50.982 -39.624 26.793 0.000 2.235
+ 1855 cg arg 194 51.775 -39.667 28.105 0.000 2.235
+ 1856 cd arg 194 53.230 -39.227 27.964 0.100 2.235
+ 1857 ne arg 194 53.322 -37.800 27.662 -0.400 1.830
+ 1858 he arg 194 52.690 -37.155 28.093 0.300 0.800
+ 1859 cz arg 194 54.293 -37.323 26.859 0.500 1.870
+ 1860 nh1 arg 194 55.170 -38.132 26.266 -0.450 1.830
+ 1861 hh11 arg 194 55.128 -39.119 26.415 0.350 0.600
+ 1862 hh12 arg 194 55.876 -37.754 25.668 0.350 0.600
+ 1863 nh2 arg 194 54.367 -36.014 26.654 -0.450 1.830
+ 1864 hh21 arg 194 53.713 -35.407 27.107 0.350 0.600
+ 1865 hh22 arg 194 55.057 -35.631 26.039 0.350 0.600
+ 1866 c arg 194 48.794 -40.153 25.648 0.600 1.870
+ 1867 o arg 194 48.601 -41.186 25.019 -0.550 1.550 1.000
+ 1868 n thr 195 48.364 -38.932 25.282 -0.400 1.830
+ 1869 h thr 195 48.570 -38.155 25.874 0.250 0.800
+ 1870 ca thr 195 47.513 -38.758 24.104 0.100 2.265
+ 1871 cb thr 195 46.032 -38.721 24.495 0.250 2.265
+ 1872 og1 thr 195 45.869 -38.485 25.897 -0.650 1.550
+ 1873 hg1 thr 195 46.448 -37.769 26.130 0.400 0.760
+ 1874 cg2 thr 195 45.315 -40.002 24.078 0.000 2.165
+ 1875 c thr 195 47.889 -37.511 23.329 0.600 1.870
+ 1876 o thr 195 48.451 -36.577 23.883 -0.550 1.550 0.000
+ 1877 n trp 196 47.592 -37.545 22.015 -0.400 1.830
+ 1878 h trp 196 47.101 -38.315 21.609 0.250 0.800
+ 1879 ca trp 196 48.164 -36.480 21.187 0.100 2.265
+ 1880 cb trp 196 49.265 -37.048 20.282 0.000 2.235
+ 1881 cg trp 196 50.506 -37.350 21.093 -0.030 2.040
+ 1882 cd2 trp 196 50.866 -38.570 21.778 0.100 2.040
+ 1883 ce2 trp 196 52.132 -38.340 22.418 -0.040 2.040
+ 1884 ce3 trp 196 50.233 -39.826 21.906 -0.030 1.990
+ 1885 cd1 trp 196 51.562 -36.462 21.351 0.060 2.100
+ 1886 ne1 trp 196 52.518 -37.038 22.124 -0.360 1.720
+ 1887 he1 trp 196 53.339 -36.603 22.440 0.300 0.800
+ 1888 cz2 trp 196 52.736 -39.367 23.174 0.000 1.990
+ 1889 cz3 trp 196 50.848 -40.845 22.666 0.000 1.990
+ 1890 ch2 trp 196 52.091 -40.616 23.297 0.000 1.990
+ 1891 c trp 196 47.207 -35.615 20.382 0.600 1.870
+ 1892 o trp 196 47.598 -34.588 19.839 -0.550 1.550 0.000
+ 1893 n pthr 197 45.937 -36.062 20.326 -0.400 1.830
+ 1894 h pthr 197 45.685 -36.913 20.782 0.250 0.800
+ 1895 ca pthr 197 44.956 -35.317 19.533 0.100 2.265
+ 1896 cb pthr 197 43.700 -36.172 19.306 0.000 2.265
+ 1897 og1 pthr 197 44.069 -37.575 19.081 -0.460 1.600
+ 1898 po4 pthr 197 43.774 -38.618 20.200 0.900 1.900
+ 1899 oc1 pthr 197 42.242 -38.880 20.268 -0.620 1.660
+ 1900 oc2 pthr 197 44.549 -39.919 19.863 -0.620 1.660
+ 1901 ot pthr 197 44.243 -38.148 21.605 -0.600 1.600
+ 1902 ht pthr 197 44.087 -37.205 21.727 0.400 0.800
+ 1903 cg2 pthr 197 42.865 -35.685 18.114 0.000 2.165
+ 1904 c pthr 197 44.587 -33.964 20.133 0.600 1.870
+ 1905 o pthr 197 44.478 -33.802 21.342 -0.550 1.550 -1.000
+ 1906 n leu 198 44.404 -32.991 19.224 -0.400 1.830
+ 1907 h leu 198 44.491 -33.189 18.248 0.250 0.800
+ 1908 ca leu 198 43.955 -31.683 19.689 0.100 2.265
+ 1909 cb leu 198 44.607 -30.594 18.825 0.000 2.235
+ 1910 cg leu 198 44.810 -29.234 19.509 0.000 2.265
+ 1911 cd1 leu 198 45.969 -28.455 18.883 0.000 2.165
+ 1912 cd2 leu 198 43.535 -28.390 19.567 0.000 2.165
+ 1913 c leu 198 42.438 -31.595 19.745 0.600 1.870
+ 1914 o leu 198 41.773 -31.163 18.812 -0.550 1.550 0.000
+ 1915 n cys 199 41.929 -32.047 20.904 -0.400 1.830
+ 1916 h cys 199 42.543 -32.375 21.621 0.250 0.800
+ 1917 ca cys 199 40.481 -32.012 21.096 0.100 2.265
+ 1918 cb cys 199 39.944 -33.393 21.477 0.190 2.235
+ 1919 sg cys 199 40.302 -34.678 20.252 -0.300 1.890
+ 1920 hg cys 199 39.857 -35.859 20.691 0.110 0.800
+ 1921 c cys 199 40.058 -31.008 22.143 0.600 1.870
+ 1922 o cys 199 40.594 -30.967 23.246 -0.550 1.550 0.000
+ 1923 n gly 200 39.048 -30.215 21.735 -0.400 1.830
+ 1924 h gly 200 38.663 -30.306 20.817 0.250 0.800
+ 1925 ca gly 200 38.445 -29.304 22.703 0.100 2.235
+ 1926 c gly 200 38.453 -27.850 22.277 0.600 1.870
+ 1927 o gly 200 39.111 -27.445 21.326 -0.550 1.550 0.000
+ 1928 n thr 201 37.671 -27.085 23.061 -0.400 1.830
+ 1929 h thr 201 37.212 -27.511 23.839 0.250 0.800
+ 1930 ca thr 201 37.559 -25.637 22.870 0.100 2.265
+ 1931 cb thr 201 36.249 -25.184 23.541 0.250 2.265
+ 1932 og1 thr 201 35.148 -25.852 22.918 -0.650 1.550
+ 1933 hg1 thr 201 35.150 -25.583 22.008 0.400 0.760
+ 1934 cg2 thr 201 35.998 -23.674 23.526 0.000 2.165
+ 1935 c thr 201 38.782 -24.900 23.412 0.600 1.870
+ 1936 o thr 201 39.212 -25.146 24.532 -0.550 1.550 0.000
+ 1937 n pro 202 39.332 -23.987 22.557 -0.250 1.830
+ 1938 cd pro 202 38.824 -23.623 21.238 0.100 2.235
+ 1939 ca pro 202 40.564 -23.245 22.881 0.100 2.265
+ 1940 cb pro 202 40.689 -22.242 21.725 0.000 2.235
+ 1941 cg pro 202 39.310 -22.193 21.069 0.000 2.235
+ 1942 c pro 202 40.641 -22.602 24.256 0.600 1.870
+ 1943 o pro 202 41.682 -22.614 24.897 -0.550 1.550 0.000
+ 1944 n glu 203 39.489 -22.056 24.691 -0.400 1.830
+ 1945 h glu 203 38.666 -22.118 24.125 0.250 0.800
+ 1946 ca glu 203 39.466 -21.404 26.004 0.100 2.265
+ 1947 cb glu 203 38.129 -20.692 26.204 0.000 2.235
+ 1948 cg glu 203 37.851 -19.650 25.117 0.000 2.235
+ 1949 cd glu 203 36.421 -19.161 25.231 0.140 1.870
+ 1950 oe1 glu 203 35.513 -19.932 24.924 -0.570 1.660
+ 1951 oe2 glu 203 36.220 -18.012 25.618 -0.570 1.660
+ 1952 c glu 203 39.750 -22.335 27.176 0.600 1.870
+ 1953 o glu 203 40.403 -21.988 28.154 -0.550 1.550 -1.000
+ 1954 n tyr 204 39.227 -23.562 27.000 -0.400 1.830
+ 1955 h tyr 204 38.726 -23.766 26.159 0.250 0.800
+ 1956 ca tyr 204 39.408 -24.591 28.024 0.100 2.265
+ 1957 cb tyr 204 38.125 -25.421 28.153 0.000 2.235
+ 1958 cg tyr 204 37.087 -24.711 28.997 0.000 2.040
+ 1959 cd1 tyr 204 36.509 -23.502 28.553 0.000 1.990
+ 1960 ce1 tyr 204 35.554 -22.863 29.361 0.000 1.990
+ 1961 cd2 tyr 204 36.720 -25.298 30.224 0.000 1.990
+ 1962 ce2 tyr 204 35.757 -24.669 31.028 0.000 1.990
+ 1963 cz tyr 204 35.192 -23.457 30.587 0.250 2.040
+ 1964 oh tyr 204 34.257 -22.836 31.384 -0.650 1.550
+ 1965 hh tyr 204 34.066 -21.971 31.041 0.400 0.760
+ 1966 c tyr 204 40.607 -25.508 27.829 0.600 1.870
+ 1967 o tyr 204 40.731 -26.526 28.500 -0.550 1.550 0.000
+ 1968 n leu 205 41.481 -25.117 26.878 -0.400 1.830
+ 1969 h leu 205 41.370 -24.240 26.413 0.250 0.800
+ 1970 ca leu 205 42.619 -25.996 26.601 0.100 2.265
+ 1971 cb leu 205 43.154 -25.811 25.180 0.000 2.235
+ 1972 cg leu 205 42.227 -26.320 24.074 0.000 2.265
+ 1973 cd1 leu 205 42.843 -26.099 22.691 0.000 2.165
+ 1974 cd2 leu 205 41.813 -27.778 24.276 0.000 2.165
+ 1975 c leu 205 43.770 -25.891 27.581 0.600 1.870
+ 1976 o leu 205 44.087 -24.844 28.133 -0.550 1.550 0.000
+ 1977 n ala 206 44.390 -27.073 27.747 -0.400 1.830
+ 1978 h ala 206 44.075 -27.861 27.218 0.250 0.800
+ 1979 ca ala 206 45.593 -27.177 28.568 0.100 2.265
+ 1980 cb ala 206 45.655 -28.575 29.189 0.000 2.165
+ 1981 c ala 206 46.839 -26.930 27.734 0.600 1.870
+ 1982 o ala 206 46.861 -27.252 26.550 -0.550 1.550 0.000
+ 1983 n pro 207 47.882 -26.333 28.384 -0.250 1.830
+ 1984 cd pro 207 47.899 -25.868 29.770 0.100 2.235
+ 1985 ca pro 207 49.157 -26.053 27.699 0.100 2.265
+ 1986 cb pro 207 50.049 -25.526 28.829 0.000 2.235
+ 1987 cg pro 207 49.079 -24.908 29.829 0.000 2.235
+ 1988 c pro 207 49.788 -27.215 26.947 0.600 1.870
+ 1989 o pro 207 50.452 -27.036 25.936 -0.550 1.550 0.000
+ 1990 n glu 208 49.533 -28.421 27.493 -0.400 1.830
+ 1991 h glu 208 48.982 -28.465 28.330 0.250 0.800
+ 1992 ca glu 208 50.077 -29.640 26.881 0.100 2.265
+ 1993 cb glu 208 49.961 -30.847 27.818 0.000 2.235
+ 1994 cg glu 208 50.389 -30.598 29.270 0.000 2.235
+ 1995 cd glu 208 49.177 -30.296 30.138 0.140 1.870
+ 1996 oe1 glu 208 48.930 -29.126 30.414 -0.570 1.660
+ 1997 oe2 glu 208 48.488 -31.235 30.539 -0.570 1.660
+ 1998 c glu 208 49.497 -30.014 25.527 0.600 1.870
+ 1999 o glu 208 50.170 -30.588 24.679 -0.550 1.550 -1.000
+ 2000 n ile 209 48.209 -29.647 25.369 -0.400 1.830
+ 2001 h ile 209 47.752 -29.136 26.097 0.250 0.800
+ 2002 ca ile 209 47.535 -29.875 24.089 0.100 2.265
+ 2003 cb ile 209 46.008 -29.866 24.279 0.000 2.265
+ 2004 cg2 ile 209 45.306 -30.337 23.003 0.000 2.165
+ 2005 cg1 ile 209 45.574 -30.736 25.459 0.000 2.235
+ 2006 cd1 ile 209 44.063 -30.682 25.675 0.000 2.165
+ 2007 c ile 209 47.956 -28.853 23.040 0.600 1.870
+ 2008 o ile 209 48.172 -29.152 21.871 -0.550 1.550 0.000
+ 2009 n ile 210 48.099 -27.615 23.555 -0.400 1.830
+ 2010 h ile 210 47.906 -27.465 24.526 0.250 0.800
+ 2011 ca ile 210 48.564 -26.511 22.712 0.100 2.265
+ 2012 cb ile 210 48.493 -25.204 23.515 0.000 2.265
+ 2013 cg2 ile 210 48.964 -24.006 22.680 0.000 2.165
+ 2014 cg1 ile 210 47.061 -24.978 24.003 0.000 2.235
+ 2015 cd1 ile 210 46.956 -23.765 24.923 0.000 2.165
+ 2016 c ile 210 49.954 -26.736 22.133 0.600 1.870
+ 2017 o ile 210 50.221 -26.476 20.966 -0.550 1.550 0.000
+ 2018 n leu 211 50.820 -27.265 23.017 -0.400 1.830
+ 2019 h leu 211 50.522 -27.482 23.947 0.250 0.800
+ 2020 ca leu 211 52.177 -27.568 22.565 0.100 2.265
+ 2021 cb leu 211 53.174 -27.378 23.709 0.000 2.235
+ 2022 cg leu 211 53.125 -26.016 24.409 0.000 2.265
+ 2023 cd1 leu 211 54.003 -26.008 25.661 0.000 2.165
+ 2024 cd2 leu 211 53.446 -24.848 23.474 0.000 2.165
+ 2025 c leu 211 52.351 -28.947 21.946 0.600 1.870
+ 2026 o leu 211 53.437 -29.301 21.504 -0.550 1.550 0.000
+ 2027 n ser 212 51.231 -29.711 21.940 -0.400 1.830
+ 2028 h ser 212 50.379 -29.322 22.293 0.250 0.800
+ 2029 ca ser 212 51.185 -31.069 21.381 0.100 2.265
+ 2030 cb ser 212 51.020 -31.035 19.853 0.250 2.235
+ 2031 og ser 212 52.182 -30.483 19.225 -0.650 1.550
+ 2032 hg ser 212 52.373 -29.663 19.660 0.400 0.760
+ 2033 c ser 212 52.279 -32.026 21.838 0.600 1.870
+ 2034 o ser 212 52.972 -32.668 21.058 -0.550 1.550 0.000
+ 2035 n lys 213 52.397 -32.071 23.178 -0.400 1.830
+ 2036 h lys 213 51.751 -31.564 23.750 0.250 0.800
+ 2037 ca lys 213 53.471 -32.858 23.782 0.100 2.265
+ 2038 cb lys 213 53.963 -32.158 25.047 0.000 2.235
+ 2039 cg lys 213 54.465 -30.738 24.783 0.000 2.235
+ 2040 cd lys 213 54.812 -29.980 26.065 0.000 2.235
+ 2041 ce lys 213 55.950 -30.622 26.861 0.250 2.235
+ 2042 nz lys 213 56.222 -29.803 28.051 -0.300 1.650
+ 2043 hz1 lys 213 55.369 -29.765 28.644 0.350 0.600
+ 2044 hz2 lys 213 56.480 -28.841 27.752 0.350 0.600
+ 2045 hz3 lys 213 57.004 -30.219 28.596 0.350 0.600
+ 2046 c lys 213 53.102 -34.294 24.102 0.600 1.870
+ 2047 o lys 213 53.909 -35.208 23.983 -0.550 1.550 1.000
+ 2048 n gly 214 51.838 -34.433 24.544 -0.400 1.830
+ 2049 h gly 214 51.212 -33.653 24.522 0.250 0.800
+ 2050 ca gly 214 51.397 -35.723 25.062 0.100 2.235
+ 2051 c gly 214 50.792 -35.568 26.437 0.600 1.870
+ 2052 o gly 214 51.480 -35.494 27.449 -0.550 1.550 0.000
+ 2053 n tyr 215 49.453 -35.486 26.405 -0.400 1.830
+ 2054 h tyr 215 48.966 -35.609 25.541 0.250 0.800
+ 2055 ca tyr 215 48.719 -35.148 27.620 0.100 2.265
+ 2056 cb tyr 215 47.744 -33.999 27.322 0.000 2.235
+ 2057 cg tyr 215 46.715 -34.385 26.277 0.000 2.040
+ 2058 cd1 tyr 215 45.532 -35.036 26.686 0.000 1.990
+ 2059 ce1 tyr 215 44.614 -35.457 25.712 0.000 1.990
+ 2060 cd2 tyr 215 46.973 -34.092 24.922 0.000 1.990
+ 2061 ce2 tyr 215 46.050 -34.505 23.949 0.000 1.990
+ 2062 cz tyr 215 44.894 -35.201 24.357 0.250 2.040
+ 2063 oh tyr 215 44.010 -35.652 23.401 -0.650 1.550
+ 2064 hh tyr 215 44.122 -35.133 22.617 0.400 0.760
+ 2065 c tyr 215 48.015 -36.327 28.266 0.600 1.870
+ 2066 o tyr 215 47.643 -37.294 27.615 -0.550 1.550 0.000
+ 2067 n asn 216 47.846 -36.183 29.591 -0.400 1.830
+ 2068 h asn 216 48.204 -35.370 30.051 0.250 0.800
+ 2069 ca asn 216 47.120 -37.211 30.334 0.100 2.265
+ 2070 cb asn 216 48.066 -37.909 31.333 0.000 2.235
+ 2071 cg asn 216 48.636 -36.952 32.366 0.550 1.870
+ 2072 od1 asn 216 48.010 -36.637 33.372 -0.550 1.550
+ 2073 nd2 asn 216 49.874 -36.522 32.076 -0.600 1.830
+ 2074 hd21 asn 216 50.356 -35.917 32.709 0.300 0.800
+ 2075 hd22 asn 216 50.328 -36.802 31.230 0.300 0.800
+ 2076 c asn 216 45.846 -36.667 30.967 0.600 1.870
+ 2077 o asn 216 45.391 -35.584 30.621 -0.550 1.550 0.000
+ 2078 n lys 217 45.303 -37.453 31.925 -0.400 1.830
+ 2079 h lys 217 45.717 -38.339 32.124 0.250 0.800
+ 2080 ca lys 217 44.095 -37.042 32.654 0.100 2.265
+ 2081 cb lys 217 43.619 -38.196 33.533 0.000 2.235
+ 2082 cg lys 217 44.650 -38.633 34.576 0.000 2.235
+ 2083 cd lys 217 44.213 -39.901 35.303 0.000 2.235
+ 2084 ce lys 217 43.977 -41.065 34.339 0.250 2.235
+ 2085 nz lys 217 43.580 -42.235 35.129 -0.300 1.650
+ 2086 hz1 lys 217 42.621 -42.106 35.512 0.350 0.600
+ 2087 hz2 lys 217 44.243 -42.341 35.920 0.350 0.600
+ 2088 hz3 lys 217 43.601 -43.086 34.532 0.350 0.600
+ 2089 c lys 217 44.160 -35.752 33.466 0.600 1.870
+ 2090 o lys 217 43.151 -35.253 33.952 -0.550 1.550 1.000
+ 2091 n ala 218 45.399 -35.217 33.560 -0.400 1.830
+ 2092 h ala 218 46.177 -35.722 33.188 0.250 0.800
+ 2093 ca ala 218 45.614 -33.901 34.162 0.100 2.265
+ 2094 cb ala 218 47.111 -33.597 34.251 0.000 2.165
+ 2095 c ala 218 44.943 -32.743 33.437 0.600 1.870
+ 2096 o ala 218 44.733 -31.676 34.001 -0.550 1.550 0.000
+ 2097 n val 219 44.596 -33.015 32.161 -0.400 1.830
+ 2098 h val 219 44.819 -33.911 31.774 0.250 0.800
+ 2099 ca val 219 43.846 -32.042 31.364 0.100 2.265
+ 2100 cb val 219 43.872 -32.481 29.892 0.000 2.265
+ 2101 cg1 val 219 42.931 -31.692 28.977 0.000 2.165
+ 2102 cg2 val 219 45.314 -32.402 29.398 0.000 2.165
+ 2103 c val 219 42.433 -31.774 31.862 0.600 1.870
+ 2104 o val 219 41.905 -30.680 31.709 -0.550 1.550 0.000
+ 2105 n asp 220 41.856 -32.810 32.498 -0.400 1.830
+ 2106 h asp 220 42.330 -33.682 32.622 0.250 0.800
+ 2107 ca asp 220 40.531 -32.583 33.077 0.100 2.265
+ 2108 cb asp 220 39.808 -33.909 33.302 0.000 2.235
+ 2109 cg asp 220 39.567 -34.594 31.972 0.140 1.870
+ 2110 od1 asp 220 38.751 -34.102 31.194 -0.570 1.660
+ 2111 od2 asp 220 40.200 -35.613 31.719 -0.570 1.660
+ 2112 c asp 220 40.536 -31.743 34.341 0.600 1.870
+ 2113 o asp 220 39.545 -31.124 34.705 -0.550 1.550 -1.000
+ 2114 n trp 221 41.725 -31.723 34.975 -0.400 1.830
+ 2115 h trp 221 42.492 -32.252 34.616 0.250 0.800
+ 2116 ca trp 221 41.907 -30.850 36.133 0.100 2.265
+ 2117 cb trp 221 42.984 -31.422 37.057 0.000 2.235
+ 2118 cg trp 221 42.621 -32.836 37.450 -0.030 2.040
+ 2119 cd2 trp 221 41.429 -33.302 38.127 0.100 2.040
+ 2120 ce2 trp 221 41.561 -34.721 38.284 -0.040 2.040
+ 2121 ce3 trp 221 40.275 -32.641 38.607 -0.030 1.990
+ 2122 cd1 trp 221 43.397 -33.987 37.230 0.060 2.100
+ 2123 ne1 trp 221 42.778 -35.095 37.717 -0.360 1.720
+ 2124 he1 trp 221 43.130 -36.006 37.674 0.300 0.800
+ 2125 cz2 trp 221 40.539 -35.459 38.924 0.000 1.990
+ 2126 cz3 trp 221 39.261 -33.388 39.244 0.000 1.990
+ 2127 ch2 trp 221 39.391 -34.786 39.402 0.000 1.990
+ 2128 c trp 221 42.200 -29.403 35.776 0.600 1.870
+ 2129 o trp 221 41.803 -28.479 36.476 -0.550 1.550 0.000
+ 2130 n trp 222 42.870 -29.248 34.613 -0.400 1.830
+ 2131 h trp 222 43.198 -30.053 34.121 0.250 0.800
+ 2132 ca trp 222 42.968 -27.914 34.016 0.100 2.265
+ 2133 cb trp 222 43.946 -27.937 32.827 0.000 2.235
+ 2134 cg trp 222 44.173 -26.550 32.260 -0.030 2.040
+ 2135 cd2 trp 222 45.248 -25.628 32.549 0.100 2.040
+ 2136 ce2 trp 222 45.010 -24.440 31.781 -0.040 2.040
+ 2137 ce3 trp 222 46.383 -25.708 33.386 -0.030 1.990
+ 2138 cd1 trp 222 43.358 -25.872 31.335 0.060 2.100
+ 2139 ne1 trp 222 43.845 -24.637 31.049 -0.360 1.720
+ 2140 he1 trp 222 43.442 -23.993 30.431 0.300 0.800
+ 2141 cz2 trp 222 45.909 -23.353 31.862 0.000 1.990
+ 2142 cz3 trp 222 47.274 -24.614 33.454 0.000 1.990
+ 2143 ch2 trp 222 47.040 -23.443 32.701 0.000 1.990
+ 2144 c trp 222 41.600 -27.378 33.613 0.600 1.870
+ 2145 o trp 222 41.254 -26.235 33.882 -0.550 1.550 0.000
+ 2146 n ala 223 40.827 -28.296 32.990 -0.400 1.830
+ 2147 h ala 223 41.192 -29.214 32.841 0.250 0.800
+ 2148 ca ala 223 39.459 -27.987 32.569 0.100 2.265
+ 2149 cb ala 223 38.871 -29.156 31.773 0.000 2.165
+ 2150 c ala 223 38.511 -27.635 33.703 0.600 1.870
+ 2151 o ala 223 37.573 -26.864 33.537 -0.550 1.550 0.000
+ 2152 n leu 224 38.828 -28.219 34.878 -0.400 1.830
+ 2153 h leu 224 39.603 -28.852 34.921 0.250 0.800
+ 2154 ca leu 224 38.083 -27.855 36.081 0.100 2.265
+ 2155 cb leu 224 38.260 -28.933 37.158 0.000 2.235
+ 2156 cg leu 224 37.442 -28.718 38.440 0.000 2.265
+ 2157 cd1 leu 224 35.946 -28.519 38.176 0.000 2.165
+ 2158 cd2 leu 224 37.702 -29.830 39.454 0.000 2.165
+ 2159 c leu 224 38.407 -26.465 36.607 0.600 1.870
+ 2160 o leu 224 37.526 -25.731 37.032 -0.550 1.550 0.000
+ 2161 n gly 225 39.709 -26.120 36.533 -0.400 1.830
+ 2162 h gly 225 40.381 -26.762 36.161 0.250 0.800
+ 2163 ca gly 225 40.112 -24.789 36.998 0.100 2.235
+ 2164 c gly 225 39.475 -23.630 36.250 0.600 1.870
+ 2165 o gly 225 38.849 -22.750 36.829 -0.550 1.550 0.000
+ 2166 n val 226 39.641 -23.708 34.916 -0.400 1.830
+ 2167 h val 226 40.217 -24.443 34.556 0.250 0.800
+ 2168 ca val 226 38.984 -22.747 34.024 0.100 2.265
+ 2169 cb val 226 39.542 -22.921 32.588 0.000 2.265
+ 2170 cg1 val 226 39.426 -24.356 32.091 0.000 2.165
+ 2171 cg2 val 226 38.972 -21.937 31.564 0.000 2.165
+ 2172 c val 226 37.454 -22.734 34.099 0.600 1.870
+ 2173 o val 226 36.822 -21.715 33.849 -0.550 1.550 0.000
+ 2174 n leu 227 36.896 -23.894 34.517 -0.400 1.830
+ 2175 h leu 227 37.471 -24.701 34.660 0.250 0.800
+ 2176 ca leu 227 35.458 -23.957 34.800 0.100 2.265
+ 2177 cb leu 227 34.995 -25.414 34.883 0.000 2.235
+ 2178 cg leu 227 33.472 -25.580 34.897 0.000 2.265
+ 2179 cd1 leu 227 32.857 -25.361 33.514 0.000 2.165
+ 2180 cd2 leu 227 33.043 -26.907 35.522 0.000 2.165
+ 2181 c leu 227 35.000 -23.210 36.047 0.600 1.870
+ 2182 o leu 227 33.944 -22.589 36.059 -0.550 1.550 0.000
+ 2183 n ile 228 35.831 -23.302 37.108 -0.400 1.830
+ 2184 h ile 228 36.710 -23.777 37.031 0.250 0.800
+ 2185 ca ile 228 35.428 -22.651 38.359 0.100 2.265
+ 2186 cb ile 228 36.197 -23.225 39.566 0.000 2.265
+ 2187 cg2 ile 228 35.645 -22.665 40.882 0.000 2.165
+ 2188 cg1 ile 228 36.108 -24.751 39.605 0.000 2.235
+ 2189 cd1 ile 228 37.024 -25.376 40.660 0.000 2.165
+ 2190 c ile 228 35.533 -21.133 38.296 0.600 1.870
+ 2191 o ile 228 34.699 -20.402 38.816 -0.550 1.550 0.000
+ 2192 n tyr 229 36.583 -20.694 37.572 -0.400 1.830
+ 2193 h tyr 229 37.230 -21.355 37.193 0.250 0.800
+ 2194 ca tyr 229 36.702 -19.267 37.268 0.100 2.265
+ 2195 cb tyr 229 38.072 -19.022 36.620 0.000 2.235
+ 2196 cg tyr 229 38.440 -17.558 36.478 0.000 2.040
+ 2197 cd1 tyr 229 37.700 -16.738 35.606 0.000 1.990
+ 2198 ce1 tyr 229 38.078 -15.404 35.420 0.000 1.990
+ 2199 cd2 tyr 229 39.550 -17.057 37.191 0.000 1.990
+ 2200 ce2 tyr 229 39.937 -15.719 37.002 0.000 1.990
+ 2201 cz tyr 229 39.197 -14.910 36.113 0.250 2.040
+ 2202 oh tyr 229 39.572 -13.597 35.911 -0.650 1.550
+ 2203 hh tyr 229 40.367 -13.417 36.393 0.400 0.760
+ 2204 c tyr 229 35.545 -18.768 36.409 0.600 1.870
+ 2205 o tyr 229 34.959 -17.722 36.663 -0.550 1.550 0.000
+ 2206 n glu 230 35.218 -19.608 35.401 -0.400 1.830
+ 2207 h glu 230 35.777 -20.422 35.243 0.250 0.800
+ 2208 ca glu 230 34.056 -19.335 34.550 0.100 2.265
+ 2209 cb glu 230 33.871 -20.462 33.528 0.000 2.235
+ 2210 cg glu 230 32.689 -20.324 32.556 0.000 2.235
+ 2211 cd glu 230 32.895 -19.168 31.601 0.140 1.870
+ 2212 oe1 glu 230 33.542 -19.364 30.573 -0.570 1.660
+ 2213 oe2 glu 230 32.397 -18.085 31.884 -0.570 1.660
+ 2214 c glu 230 32.759 -19.121 35.305 0.600 1.870
+ 2215 o glu 230 31.992 -18.210 35.024 -0.550 1.550 -1.000
+ 2216 n met 231 32.558 -20.003 36.298 -0.400 1.830
+ 2217 h met 231 33.249 -20.695 36.508 0.250 0.800
+ 2218 ca met 231 31.330 -19.877 37.079 0.100 2.265
+ 2219 cb met 231 31.056 -21.162 37.856 0.000 2.235
+ 2220 cg met 231 30.729 -22.334 36.930 0.060 2.235
+ 2221 sd met 231 30.268 -23.828 37.819 -0.120 1.970
+ 2222 ce met 231 31.847 -24.159 38.615 0.060 2.165
+ 2223 c met 231 31.283 -18.676 38.000 0.600 1.870
+ 2224 o met 231 30.304 -17.945 38.033 -0.550 1.550 0.000
+ 2225 n ala 232 32.390 -18.507 38.746 -0.400 1.830
+ 2226 h ala 232 33.192 -19.081 38.579 0.250 0.800
+ 2227 ca ala 232 32.379 -17.499 39.807 0.100 2.265
+ 2228 cb ala 232 33.442 -17.823 40.859 0.000 2.165
+ 2229 c ala 232 32.545 -16.055 39.360 0.600 1.870
+ 2230 o ala 232 32.163 -15.120 40.055 -0.550 1.550 0.000
+ 2231 n ala 233 33.135 -15.918 38.158 -0.400 1.830
+ 2232 h ala 233 33.397 -16.721 37.622 0.250 0.800
+ 2233 ca ala 233 33.352 -14.569 37.642 0.100 2.265
+ 2234 cb ala 233 34.817 -14.382 37.244 0.000 2.165
+ 2235 c ala 233 32.470 -14.203 36.461 0.600 1.870
+ 2236 o ala 233 32.189 -13.036 36.210 -0.550 1.550 0.000
+ 2237 n gly 234 32.044 -15.265 35.749 -0.400 1.830
+ 2238 h gly 234 32.338 -16.191 35.986 0.250 0.800
+ 2239 ca gly 234 31.220 -15.027 34.564 0.100 2.235
+ 2240 c gly 234 31.988 -14.949 33.254 0.600 1.870
+ 2241 o gly 234 31.427 -14.646 32.207 -0.550 1.550 0.000
+ 2242 n tyr 235 33.301 -15.235 33.367 -0.400 1.830
+ 2243 h tyr 235 33.692 -15.453 34.260 0.250 0.800
+ 2244 ca tyr 235 34.171 -15.203 32.193 0.100 2.265
+ 2245 cb tyr 235 34.586 -13.746 31.863 0.000 2.235
+ 2246 cg tyr 235 35.361 -13.060 32.971 0.000 2.040
+ 2247 cd1 tyr 235 34.666 -12.317 33.950 0.000 1.990
+ 2248 ce1 tyr 235 35.394 -11.665 34.960 0.000 1.990
+ 2249 cd2 tyr 235 36.767 -13.162 32.977 0.000 1.990
+ 2250 ce2 tyr 235 37.494 -12.508 33.983 0.000 1.990
+ 2251 cz tyr 235 36.800 -11.780 34.969 0.250 2.040
+ 2252 oh tyr 235 37.522 -11.170 35.976 -0.650 1.550
+ 2253 hh tyr 235 38.325 -11.659 36.118 0.400 0.760
+ 2254 c tyr 235 35.362 -16.125 32.394 0.600 1.870
+ 2255 o tyr 235 35.793 -16.333 33.520 -0.550 1.550 0.000
+ 2256 n pro 236 35.886 -16.686 31.273 -0.250 1.830
+ 2257 cd pro 236 35.355 -16.597 29.912 0.100 2.235
+ 2258 ca pro 236 37.107 -17.503 31.366 0.100 2.265
+ 2259 cb pro 236 37.101 -18.217 30.004 0.000 2.235
+ 2260 cg pro 236 36.427 -17.238 29.043 0.000 2.235
+ 2261 c pro 236 38.347 -16.640 31.602 0.600 1.870
+ 2262 o pro 236 38.393 -15.484 31.197 -0.550 1.550 0.000
+ 2263 n pro 237 39.366 -17.242 32.280 -0.250 1.830
+ 2264 cd pro 237 39.367 -18.580 32.864 0.100 2.235
+ 2265 ca pro 237 40.637 -16.529 32.494 0.100 2.265
+ 2266 cb pro 237 41.501 -17.545 33.248 0.000 2.235
+ 2267 cg pro 237 40.544 -18.580 33.831 0.000 2.235
+ 2268 c pro 237 41.320 -16.100 31.205 0.600 1.870
+ 2269 o pro 237 41.811 -14.987 31.060 -0.550 1.550 0.000
+ 2270 n phe 238 41.331 -17.079 30.282 -0.400 1.830
+ 2271 h phe 238 40.842 -17.932 30.452 0.250 0.800
+ 2272 ca phe 238 42.071 -16.903 29.041 0.100 2.265
+ 2273 cb phe 238 42.862 -18.176 28.735 0.000 2.235
+ 2274 cg phe 238 43.747 -18.543 29.910 0.000 2.040
+ 2275 cd1 phe 238 43.487 -19.744 30.606 0.000 1.990
+ 2276 cd2 phe 238 44.807 -17.691 30.297 0.000 1.990
+ 2277 ce1 phe 238 44.288 -20.095 31.710 0.000 1.990
+ 2278 ce2 phe 238 45.609 -18.040 31.401 0.000 1.990
+ 2279 cz phe 238 45.339 -19.237 32.097 0.000 1.990
+ 2280 c phe 238 41.185 -16.503 27.883 0.600 1.870
+ 2281 o phe 238 40.721 -17.320 27.095 -0.550 1.550 0.000
+ 2282 n phe 239 40.972 -15.177 27.835 -0.400 1.830
+ 2283 h phe 239 41.407 -14.573 28.505 0.250 0.800
+ 2284 ca phe 239 40.060 -14.662 26.822 0.100 2.265
+ 2285 cb phe 239 38.834 -14.051 27.513 0.000 2.235
+ 2286 cg phe 239 37.745 -13.743 26.509 0.000 2.040
+ 2287 cd1 phe 239 37.482 -12.398 26.168 0.000 1.990
+ 2288 cd2 phe 239 37.018 -14.803 25.923 0.000 1.990
+ 2289 ce1 phe 239 36.487 -12.108 25.213 0.000 1.990
+ 2290 ce2 phe 239 36.023 -14.514 24.968 0.000 1.990
+ 2291 cz phe 239 35.773 -13.170 24.619 0.000 1.990
+ 2292 c phe 239 40.707 -13.690 25.850 0.600 1.870
+ 2293 o phe 239 41.442 -12.782 26.220 -0.550 1.550 0.000
+ 2294 n ala 240 40.364 -13.945 24.572 -0.400 1.830
+ 2295 h ala 240 39.811 -14.755 24.379 0.250 0.800
+ 2296 ca ala 240 40.769 -13.070 23.473 0.100 2.265
+ 2297 cb ala 240 42.205 -13.373 23.035 0.000 2.165
+ 2298 c ala 240 39.840 -13.253 22.288 0.600 1.870
+ 2299 o ala 240 38.977 -14.124 22.289 -0.550 1.550 0.000
+ 2300 n asp 241 40.058 -12.385 21.278 -0.400 1.830
+ 2301 h asp 241 40.793 -11.709 21.342 0.250 0.800
+ 2302 ca asp 241 39.228 -12.446 20.072 0.100 2.265
+ 2303 cb asp 241 39.428 -11.151 19.269 0.000 2.235
+ 2304 cg asp 241 38.449 -11.052 18.114 0.140 1.870
+ 2305 od1 asp 241 38.833 -11.371 16.992 -0.570 1.660
+ 2306 od2 asp 241 37.310 -10.650 18.345 -0.570 1.660
+ 2307 c asp 241 39.492 -13.685 19.225 0.600 1.870
+ 2308 o asp 241 38.607 -14.485 18.942 -0.550 1.550 -1.000
+ 2309 n gln 242 40.778 -13.803 18.847 -0.400 1.830
+ 2310 h gln 242 41.462 -13.133 19.134 0.250 0.800
+ 2311 ca gln 242 41.171 -14.974 18.070 0.100 2.265
+ 2312 cb gln 242 42.016 -14.536 16.865 0.000 2.235
+ 2313 cg gln 242 41.214 -13.766 15.808 0.000 2.235
+ 2314 cd gln 242 40.095 -14.642 15.274 0.550 1.870
+ 2315 oe1 gln 242 38.920 -14.456 15.567 -0.550 1.550
+ 2316 ne2 gln 242 40.522 -15.630 14.471 -0.600 1.830
+ 2317 he21 gln 242 41.491 -15.734 14.246 0.300 0.800
+ 2318 he22 gln 242 39.862 -16.278 14.093 0.300 0.800
+ 2319 c gln 242 41.873 -16.018 18.916 0.600 1.870
+ 2320 o gln 242 42.580 -15.699 19.868 -0.550 1.550 0.000
+ 2321 n pro 243 41.646 -17.306 18.537 -0.250 1.830
+ 2322 cd pro 243 40.824 -17.780 17.424 0.100 2.235
+ 2323 ca pro 243 42.221 -18.418 19.304 0.100 2.265
+ 2324 cb pro 243 41.655 -19.656 18.598 0.000 2.235
+ 2325 cg pro 243 41.322 -19.195 17.181 0.000 2.235
+ 2326 c pro 243 43.738 -18.424 19.432 0.600 1.870
+ 2327 o pro 243 44.276 -18.997 20.369 -0.550 1.550 0.000
+ 2328 n ile 244 44.409 -17.748 18.474 -0.400 1.830
+ 2329 h ile 244 43.918 -17.262 17.751 0.250 0.800
+ 2330 ca ile 244 45.869 -17.672 18.561 0.100 2.265
+ 2331 cb ile 244 46.449 -17.257 17.193 0.000 2.265
+ 2332 cg2 ile 244 45.961 -15.864 16.770 0.000 2.165
+ 2333 cg1 ile 244 47.979 -17.335 17.137 0.000 2.235
+ 2334 cd1 ile 244 48.519 -18.745 17.396 0.000 2.165
+ 2335 c ile 244 46.398 -16.841 19.729 0.600 1.870
+ 2336 o ile 244 47.402 -17.173 20.349 -0.550 1.550 0.000
+ 2337 n gln 245 45.637 -15.773 20.044 -0.400 1.830
+ 2338 h gln 245 44.814 -15.550 19.518 0.250 0.800
+ 2339 ca gln 245 45.997 -15.031 21.249 0.100 2.265
+ 2340 cb gln 245 45.472 -13.589 21.223 0.000 2.235
+ 2341 cg gln 245 46.092 -12.646 20.180 0.000 2.235
+ 2342 cd gln 245 45.523 -12.887 18.795 0.550 1.870
+ 2343 oe1 gln 245 44.468 -13.484 18.620 -0.550 1.550
+ 2344 ne2 gln 245 46.280 -12.376 17.809 -0.600 1.830
+ 2345 he21 gln 245 47.129 -11.891 18.023 0.300 0.800
+ 2346 he22 gln 245 46.007 -12.468 16.851 0.300 0.800
+ 2347 c gln 245 45.567 -15.722 22.533 0.600 1.870
+ 2348 o gln 245 46.178 -15.546 23.579 -0.550 1.550 0.000
+ 2349 n ile 246 44.504 -16.548 22.405 -0.400 1.830
+ 2350 h ile 246 44.039 -16.631 21.522 0.250 0.800
+ 2351 ca ile 246 44.103 -17.371 23.553 0.100 2.265
+ 2352 cb ile 246 42.762 -18.079 23.283 0.000 2.265
+ 2353 cg2 ile 246 42.324 -18.924 24.487 0.000 2.165
+ 2354 cg1 ile 246 41.680 -17.052 22.949 0.000 2.235
+ 2355 cd1 ile 246 40.337 -17.671 22.561 0.000 2.165
+ 2356 c ile 246 45.175 -18.366 23.979 0.600 1.870
+ 2357 o ile 246 45.499 -18.484 25.155 -0.550 1.550 0.000
+ 2358 n tyr 247 45.745 -19.042 22.956 -0.400 1.830
+ 2359 h tyr 247 45.426 -18.886 22.021 0.250 0.800
+ 2360 ca tyr 247 46.833 -19.993 23.213 0.100 2.265
+ 2361 cb tyr 247 47.361 -20.620 21.915 0.000 2.235
+ 2362 cg tyr 247 46.292 -21.297 21.083 0.000 2.040
+ 2363 cd1 tyr 247 45.257 -22.038 21.697 0.000 1.990
+ 2364 ce1 tyr 247 44.282 -22.645 20.889 0.000 1.990
+ 2365 cd2 tyr 247 46.380 -21.167 19.683 0.000 1.990
+ 2366 ce2 tyr 247 45.406 -21.774 18.875 0.000 1.990
+ 2367 cz tyr 247 44.370 -22.505 19.488 0.250 2.040
+ 2368 oh tyr 247 43.417 -23.102 18.686 -0.650 1.550
+ 2369 hh tyr 247 42.809 -23.600 19.217 0.400 0.760
+ 2370 c tyr 247 48.014 -19.391 23.950 0.600 1.870
+ 2371 o tyr 247 48.587 -19.987 24.854 -0.550 1.550 0.000
+ 2372 n glu 248 48.324 -18.155 23.510 -0.400 1.830
+ 2373 h glu 248 47.783 -17.763 22.764 0.250 0.800
+ 2374 ca glu 248 49.451 -17.411 24.066 0.100 2.265
+ 2375 cb glu 248 49.611 -16.114 23.271 0.000 2.235
+ 2376 cg glu 248 50.947 -15.393 23.471 0.000 2.235
+ 2377 cd glu 248 50.991 -14.152 22.599 0.140 1.870
+ 2378 oe1 glu 248 51.049 -14.288 21.377 -0.570 1.660
+ 2379 oe2 glu 248 50.971 -13.051 23.146 -0.570 1.660
+ 2380 c glu 248 49.380 -17.154 25.566 0.600 1.870
+ 2381 o glu 248 50.364 -17.265 26.286 -0.550 1.550 -1.000
+ 2382 n lys 249 48.149 -16.830 26.003 -0.400 1.830
+ 2383 h lys 249 47.377 -16.825 25.366 0.250 0.800
+ 2384 ca lys 249 47.984 -16.581 27.434 0.100 2.265
+ 2385 cb lys 249 46.909 -15.515 27.673 0.000 2.235
+ 2386 cg lys 249 45.553 -15.826 27.032 0.000 2.235
+ 2387 cd lys 249 44.549 -14.677 27.158 0.000 2.235
+ 2388 ce lys 249 45.060 -13.352 26.582 0.250 2.235
+ 2389 nz lys 249 45.305 -13.473 25.137 -0.300 1.650
+ 2390 hz1 lys 249 44.400 -13.586 24.638 0.350 0.600
+ 2391 hz2 lys 249 45.905 -14.303 24.950 0.350 0.600
+ 2392 hz3 lys 249 45.790 -12.621 24.791 0.350 0.600
+ 2393 c lys 249 47.803 -17.806 28.318 0.600 1.870
+ 2394 o lys 249 48.041 -17.755 29.518 -0.550 1.550 1.000
+ 2395 n ile 250 47.411 -18.924 27.668 -0.400 1.830
+ 2396 h ile 250 47.227 -18.911 26.685 0.250 0.800
+ 2397 ca ile 250 47.348 -20.180 28.422 0.100 2.265
+ 2398 cb ile 250 46.513 -21.235 27.674 0.000 2.265
+ 2399 cg2 ile 250 46.380 -22.514 28.506 0.000 2.165
+ 2400 cg1 ile 250 45.119 -20.712 27.333 0.000 2.235
+ 2401 cd1 ile 250 44.258 -21.713 26.560 0.000 2.165
+ 2402 c ile 250 48.722 -20.739 28.771 0.600 1.870
+ 2403 o ile 250 48.995 -21.114 29.906 -0.550 1.550 0.000
+ 2404 n val 251 49.584 -20.759 27.735 -0.400 1.830
+ 2405 h val 251 49.291 -20.416 26.842 0.250 0.800
+ 2406 ca val 251 50.943 -21.257 27.965 0.100 2.265
+ 2407 cb val 251 51.624 -21.600 26.624 0.000 2.265
+ 2408 cg1 val 251 51.789 -20.373 25.725 0.000 2.165
+ 2409 cg2 val 251 52.943 -22.355 26.818 0.000 2.165
+ 2410 c val 251 51.806 -20.360 28.854 0.600 1.870
+ 2411 o val 251 52.700 -20.816 29.558 -0.550 1.550 0.000
+ 2412 n ser 252 51.459 -19.057 28.830 -0.400 1.830
+ 2413 h ser 252 50.724 -18.736 28.230 0.250 0.800
+ 2414 ca ser 252 52.104 -18.152 29.783 0.100 2.265
+ 2415 cb ser 252 52.004 -16.705 29.291 0.250 2.235
+ 2416 og ser 252 50.628 -16.312 29.213 -0.650 1.550
+ 2417 hg ser 252 50.252 -16.458 30.072 0.400 0.760
+ 2418 c ser 252 51.569 -18.265 31.203 0.600 1.870
+ 2419 o ser 252 52.268 -18.028 32.181 -0.550 1.550 0.000
+ 2420 n gly 253 50.273 -18.632 31.257 -0.400 1.830
+ 2421 h gly 253 49.758 -18.760 30.409 0.250 0.800
+ 2422 ca gly 253 49.611 -18.738 32.555 0.100 2.235
+ 2423 c gly 253 49.259 -17.394 33.153 0.600 1.870
+ 2424 o gly 253 49.620 -17.073 34.278 -0.550 1.550 0.000
+ 2425 n lys 254 48.541 -16.607 32.331 -0.400 1.830
+ 2426 h lys 254 48.219 -16.948 31.446 0.250 0.800
+ 2427 ca lys 254 48.179 -15.286 32.835 0.100 2.265
+ 2428 cb lys 254 48.331 -14.240 31.730 0.000 2.235
+ 2429 cg lys 254 49.090 -12.986 32.187 0.000 2.235
+ 2430 cd lys 254 48.345 -12.116 33.205 0.000 2.235
+ 2431 ce lys 254 49.140 -10.865 33.591 0.250 2.235
+ 2432 nz lys 254 48.316 -9.976 34.426 -0.300 1.650
+ 2433 hz1 lys 254 48.196 -10.377 35.378 0.350 0.600
+ 2434 hz2 lys 254 47.384 -9.857 33.980 0.350 0.600
+ 2435 hz3 lys 254 48.780 -9.048 34.502 0.350 0.600
+ 2436 c lys 254 46.813 -15.263 33.499 0.600 1.870
+ 2437 o lys 254 45.799 -14.892 32.919 -0.550 1.550 1.000
+ 2438 n val 255 46.865 -15.703 34.771 -0.400 1.830
+ 2439 h val 255 47.744 -15.968 35.167 0.250 0.800
+ 2440 ca val 255 45.644 -15.785 35.566 0.100 2.265
+ 2441 cb val 255 45.577 -17.105 36.351 0.000 2.265
+ 2442 cg1 val 255 44.151 -17.367 36.850 0.000 2.165
+ 2443 cg2 val 255 46.119 -18.293 35.550 0.000 2.165
+ 2444 c val 255 45.478 -14.604 36.509 0.600 1.870
+ 2445 o val 255 45.897 -14.619 37.662 -0.550 1.550 0.000
+ 2446 n arg 256 44.810 -13.577 35.954 -0.400 1.830
+ 2447 h arg 256 44.525 -13.628 34.997 0.250 0.800
+ 2448 ca arg 256 44.359 -12.485 36.815 0.100 2.265
+ 2449 cb arg 256 44.023 -11.271 35.941 0.000 2.235
+ 2450 cg arg 256 43.320 -10.124 36.669 0.000 2.235
+ 2451 cd arg 256 42.781 -9.072 35.700 0.100 2.235
+ 2452 ne arg 256 41.772 -8.249 36.364 -0.400 1.830
+ 2453 he arg 256 42.058 -7.551 37.021 0.300 0.800
+ 2454 cz arg 256 40.457 -8.498 36.164 0.500 1.870
+ 2455 nh1 arg 256 40.045 -9.397 35.268 -0.450 1.830
+ 2456 hh11 arg 256 40.702 -9.889 34.699 0.350 0.600
+ 2457 hh12 arg 256 39.067 -9.583 35.161 0.350 0.600
+ 2458 nh2 arg 256 39.553 -7.837 36.879 -0.450 1.830
+ 2459 hh21 arg 256 39.843 -7.173 37.568 0.350 0.600
+ 2460 hh22 arg 256 38.577 -8.005 36.732 0.350 0.600
+ 2461 c arg 256 43.162 -12.909 37.651 0.600 1.870
+ 2462 o arg 256 42.141 -13.341 37.133 -0.550 1.550 1.000
+ 2463 n phe 257 43.337 -12.752 38.975 -0.400 1.830
+ 2464 h phe 257 44.197 -12.400 39.346 0.250 0.800
+ 2465 ca phe 257 42.180 -12.993 39.834 0.100 2.265
+ 2466 cb phe 257 42.578 -13.682 41.139 0.000 2.235
+ 2467 cg phe 257 43.270 -15.001 40.904 0.000 2.040
+ 2468 cd1 phe 257 44.669 -15.083 41.076 0.000 1.990
+ 2469 cd2 phe 257 42.507 -16.132 40.542 0.000 1.990
+ 2470 ce1 phe 257 45.317 -16.321 40.901 0.000 1.990
+ 2471 ce2 phe 257 43.155 -17.368 40.367 0.000 1.990
+ 2472 cz phe 257 44.550 -17.454 40.556 0.000 1.990
+ 2473 c phe 257 41.457 -11.704 40.174 0.600 1.870
+ 2474 o phe 257 42.038 -10.773 40.721 -0.550 1.550 0.000
+ 2475 n pro 258 40.141 -11.687 39.840 -0.250 1.830
+ 2476 cd pro 258 39.391 -12.735 39.156 0.100 2.235
+ 2477 ca pro 258 39.307 -10.532 40.188 0.100 2.265
+ 2478 cb pro 258 38.012 -10.819 39.424 0.000 2.235
+ 2479 cg pro 258 37.933 -12.341 39.347 0.000 2.235
+ 2480 c pro 258 39.108 -10.391 41.688 0.600 1.870
+ 2481 o pro 258 39.309 -11.316 42.467 -0.550 1.550 0.000
+ 2482 n ser 259 38.725 -9.151 42.044 -0.400 1.830
+ 2483 h ser 259 38.545 -8.475 41.329 0.250 0.800
+ 2484 ca ser 259 38.715 -8.762 43.457 0.100 2.265
+ 2485 cb ser 259 38.536 -7.248 43.576 0.250 2.235
+ 2486 og ser 259 39.527 -6.588 42.783 -0.650 1.550
+ 2487 hg ser 259 39.516 -5.676 43.041 0.400 0.760
+ 2488 c ser 259 37.736 -9.472 44.380 0.600 1.870
+ 2489 o ser 259 37.944 -9.539 45.585 -0.550 1.550 0.000
+ 2490 n hsd 260 36.659 -9.999 43.764 -0.400 1.830
+ 2491 h hsd 260 36.569 -9.953 42.770 0.250 0.800
+ 2492 ca hsd 260 35.644 -10.669 44.581 0.100 2.265
+ 2493 cb hsd 260 34.255 -10.492 43.955 0.000 2.235
+ 2494 cg hsd 260 34.172 -11.164 42.600 0.100 2.040
+ 2495 nd1 hsd 260 34.736 -10.672 41.483 -0.400 1.720
+ 2496 ce1 hsd 260 34.433 -11.539 40.464 0.300 2.100
+ 2497 cd2 hsd 260 33.510 -12.355 42.280 0.100 2.100
+ 2498 ne2 hsd 260 33.681 -12.574 40.952 -0.400 1.720
+ 2499 he2 hsd 260 33.329 -13.332 40.439 0.300 0.800
+ 2500 c hsd 260 35.910 -12.125 44.946 0.600 1.870
+ 2501 o hsd 260 35.133 -12.759 45.649 -0.550 1.550 0.000
+ 2502 n phe 261 37.054 -12.623 44.439 -0.400 1.830
+ 2503 h phe 261 37.655 -12.054 43.880 0.250 0.800
+ 2504 ca phe 261 37.462 -13.978 44.805 0.100 2.265
+ 2505 cb phe 261 38.467 -14.535 43.783 0.000 2.235
+ 2506 cg phe 261 37.855 -14.984 42.466 0.000 2.040
+ 2507 cd1 phe 261 36.501 -14.733 42.140 0.000 1.990
+ 2508 cd2 phe 261 38.693 -15.678 41.567 0.000 1.990
+ 2509 ce1 phe 261 35.982 -15.192 40.914 0.000 1.990
+ 2510 ce2 phe 261 38.177 -16.140 40.340 0.000 1.990
+ 2511 cz phe 261 36.823 -15.899 40.029 0.000 1.990
+ 2512 c phe 261 38.082 -14.036 46.187 0.600 1.870
+ 2513 o phe 261 38.894 -13.200 46.566 -0.550 1.550 0.000
+ 2514 n ser 262 37.672 -15.095 46.915 -0.400 1.830
+ 2515 h ser 262 36.973 -15.709 46.549 0.250 0.800
+ 2516 ca ser 262 38.337 -15.363 48.192 0.100 2.265
+ 2517 cb ser 262 37.542 -16.377 49.023 0.250 2.235
+ 2518 og ser 262 37.470 -17.625 48.329 -0.650 1.550
+ 2519 hg ser 262 36.773 -17.532 47.691 0.400 0.760
+ 2520 c ser 262 39.765 -15.842 48.001 0.600 1.870
+ 2521 o ser 262 40.171 -16.184 46.898 -0.550 1.550 0.000
+ 2522 n ser 263 40.499 -15.860 49.131 -0.400 1.830
+ 2523 h ser 263 40.096 -15.572 50.000 0.250 0.800
+ 2524 ca ser 263 41.866 -16.383 49.078 0.100 2.265
+ 2525 cb ser 263 42.638 -15.965 50.325 0.250 2.235
+ 2526 og ser 263 42.594 -14.541 50.449 -0.650 1.550
+ 2527 hg ser 263 42.937 -14.184 49.641 0.400 0.760
+ 2528 c ser 263 41.958 -17.885 48.882 0.600 1.870
+ 2529 o ser 263 42.914 -18.410 48.326 -0.550 1.550 0.000
+ 2530 n asp 264 40.881 -18.541 49.350 -0.400 1.830
+ 2531 h asp 264 40.156 -18.033 49.815 0.250 0.800
+ 2532 ca asp 264 40.746 -19.990 49.206 0.100 2.265
+ 2533 cb asp 264 39.610 -20.490 50.107 0.000 2.235
+ 2534 cg asp 264 39.949 -20.366 51.585 0.140 1.870
+ 2535 od1 asp 264 40.386 -19.301 52.023 -0.570 1.660
+ 2536 od2 asp 264 39.762 -21.343 52.302 -0.570 1.660
+ 2537 c asp 264 40.510 -20.412 47.768 0.600 1.870
+ 2538 o asp 264 41.109 -21.351 47.257 -0.550 1.550 -1.000
+ 2539 n leu 265 39.622 -19.623 47.128 -0.400 1.830
+ 2540 h leu 265 39.165 -18.884 47.624 0.250 0.800
+ 2541 ca leu 265 39.387 -19.830 45.701 0.100 2.265
+ 2542 cb leu 265 38.136 -19.067 45.258 0.000 2.235
+ 2543 cg leu 265 37.678 -19.412 43.838 0.000 2.265
+ 2544 cd1 leu 265 37.455 -20.913 43.654 0.000 2.165
+ 2545 cd2 leu 265 36.460 -18.594 43.415 0.000 2.165
+ 2546 c leu 265 40.583 -19.483 44.829 0.600 1.870
+ 2547 o leu 265 40.915 -20.197 43.892 -0.550 1.550 0.000
+ 2548 n lys 266 41.240 -18.367 45.214 -0.400 1.830
+ 2549 h lys 266 40.880 -17.829 45.977 0.250 0.800
+ 2550 ca lys 266 42.482 -17.970 44.541 0.100 2.265
+ 2551 cb lys 266 43.089 -16.729 45.200 0.000 2.235
+ 2552 cg lys 266 42.485 -15.376 44.812 0.000 2.235
+ 2553 cd lys 266 43.041 -14.263 45.710 0.000 2.235
+ 2554 ce lys 266 42.594 -12.837 45.358 0.250 2.235
+ 2555 nz lys 266 43.280 -12.350 44.149 -0.300 1.650
+ 2556 hz1 lys 266 42.965 -12.911 43.335 0.350 0.600
+ 2557 hz2 lys 266 44.310 -12.446 44.261 0.350 0.600
+ 2558 hz3 lys 266 43.047 -11.348 43.984 0.350 0.600
+ 2559 c lys 266 43.533 -19.064 44.510 0.600 1.870
+ 2560 o lys 266 44.147 -19.326 43.485 -0.550 1.550 1.000
+ 2561 n asp 267 43.691 -19.697 45.692 -0.400 1.830
+ 2562 h asp 267 43.109 -19.465 46.473 0.250 0.800
+ 2563 ca asp 267 44.711 -20.735 45.829 0.100 2.265
+ 2564 cb asp 267 44.931 -21.035 47.315 0.000 2.235
+ 2565 cg asp 267 46.291 -21.671 47.519 0.140 1.870
+ 2566 od1 asp 267 47.291 -20.962 47.408 -0.570 1.660
+ 2567 od2 asp 267 46.343 -22.869 47.785 -0.570 1.660
+ 2568 c asp 267 44.441 -22.000 45.032 0.600 1.870
+ 2569 o asp 267 45.332 -22.587 44.430 -0.550 1.550 -1.000
+ 2570 n leu 268 43.144 -22.364 45.031 -0.400 1.830
+ 2571 h leu 268 42.488 -21.822 45.557 0.250 0.800
+ 2572 ca leu 268 42.704 -23.518 44.247 0.100 2.265
+ 2573 cb leu 268 41.232 -23.804 44.552 0.000 2.235
+ 2574 cg leu 268 40.706 -25.106 43.946 0.000 2.265
+ 2575 cd1 leu 268 41.470 -26.333 44.449 0.000 2.165
+ 2576 cd2 leu 268 39.199 -25.235 44.149 0.000 2.165
+ 2577 c leu 268 42.936 -23.371 42.752 0.600 1.870
+ 2578 o leu 268 43.316 -24.311 42.065 -0.550 1.550 0.000
+ 2579 n leu 269 42.708 -22.125 42.292 -0.400 1.830
+ 2580 h leu 269 42.417 -21.408 42.927 0.250 0.800
+ 2581 ca leu 269 42.926 -21.844 40.874 0.100 2.265
+ 2582 cb leu 269 42.067 -20.661 40.428 0.000 2.235
+ 2583 cg leu 269 40.566 -20.839 40.685 0.000 2.265
+ 2584 cd1 leu 269 39.785 -19.578 40.318 0.000 2.165
+ 2585 cd2 leu 269 39.989 -22.081 40.005 0.000 2.165
+ 2586 c leu 269 44.379 -21.649 40.464 0.600 1.870
+ 2587 o leu 269 44.716 -21.730 39.291 -0.550 1.550 0.000
+ 2588 n arg 270 45.236 -21.429 41.484 -0.400 1.830
+ 2589 h arg 270 44.889 -21.332 42.418 0.250 0.800
+ 2590 ca arg 270 46.681 -21.476 41.227 0.100 2.265
+ 2591 cb arg 270 47.458 -20.934 42.428 0.000 2.235
+ 2592 cg arg 270 47.198 -19.456 42.711 0.000 2.235
+ 2593 cd arg 270 47.850 -18.991 44.015 0.100 2.235
+ 2594 ne arg 270 47.526 -17.592 44.280 -0.400 1.830
+ 2595 he arg 270 47.671 -16.908 43.560 0.300 0.800
+ 2596 cz arg 270 47.057 -17.199 45.485 0.500 1.870
+ 2597 nh1 arg 270 46.859 -18.065 46.478 -0.450 1.830
+ 2598 hh11 arg 270 47.065 -19.040 46.357 0.350 0.600
+ 2599 hh12 arg 270 46.501 -17.758 47.359 0.350 0.600
+ 2600 nh2 arg 270 46.791 -15.910 45.682 -0.450 1.830
+ 2601 hh21 arg 270 46.942 -15.249 44.945 0.350 0.600
+ 2602 hh22 arg 270 46.443 -15.598 46.565 0.350 0.600
+ 2603 c arg 270 47.168 -22.882 40.918 0.600 1.870
+ 2604 o arg 270 47.997 -23.113 40.047 -0.550 1.550 1.000
+ 2605 n asn 271 46.582 -23.813 41.694 -0.400 1.830
+ 2606 h asn 271 45.893 -23.528 42.363 0.250 0.800
+ 2607 ca asn 271 46.965 -25.220 41.567 0.100 2.265
+ 2608 cb asn 271 46.691 -25.950 42.879 0.000 2.235
+ 2609 cg asn 271 47.563 -25.411 43.998 0.550 1.870
+ 2610 od1 asn 271 47.085 -24.890 44.997 -0.550 1.550
+ 2611 nd2 asn 271 48.880 -25.574 43.779 -0.600 1.830
+ 2612 hd21 asn 271 49.551 -25.258 44.450 0.300 0.800
+ 2613 hd22 asn 271 49.203 -26.012 42.941 0.300 0.800
+ 2614 c asn 271 46.321 -25.969 40.412 0.600 1.870
+ 2615 o asn 271 46.890 -26.904 39.860 -0.550 1.550 0.000
+ 2616 n leu 272 45.101 -25.508 40.072 -0.400 1.830
+ 2617 h leu 272 44.714 -24.715 40.543 0.250 0.800
+ 2618 ca leu 272 44.420 -26.133 38.939 0.100 2.265
+ 2619 cb leu 272 42.903 -26.099 39.119 0.000 2.235
+ 2620 cg leu 272 42.377 -27.066 40.180 0.000 2.265
+ 2621 cd1 leu 272 40.859 -26.952 40.323 0.000 2.165
+ 2622 cd2 leu 272 42.800 -28.510 39.905 0.000 2.165
+ 2623 c leu 272 44.822 -25.544 37.604 0.600 1.870
+ 2624 o leu 272 45.052 -26.258 36.634 -0.550 1.550 0.000
+ 2625 n leu 273 44.958 -24.198 37.616 -0.400 1.830
+ 2626 h leu 273 44.748 -23.671 38.440 0.250 0.800
+ 2627 ca leu 273 45.617 -23.580 36.463 0.100 2.265
+ 2628 cb leu 273 45.040 -22.207 36.078 0.000 2.235
+ 2629 cg leu 273 43.586 -22.160 35.586 0.000 2.265
+ 2630 cd1 leu 273 43.224 -23.351 34.695 0.000 2.165
+ 2631 cd2 leu 273 42.588 -21.923 36.720 0.000 2.165
+ 2632 c leu 273 47.122 -23.473 36.630 0.600 1.870
+ 2633 o leu 273 47.726 -22.420 36.463 -0.550 1.550 0.000
+ 2634 n gln 274 47.699 -24.645 36.953 -0.400 1.830
+ 2635 h gln 274 47.135 -25.462 37.079 0.250 0.800
+ 2636 ca gln 274 49.154 -24.722 36.956 0.100 2.265
+ 2637 cb gln 274 49.606 -25.611 38.116 0.000 2.235
+ 2638 cg gln 274 51.117 -25.852 38.190 0.000 2.235
+ 2639 cd gln 274 51.860 -24.553 38.396 0.550 1.870
+ 2640 oe1 gln 274 52.383 -23.949 37.467 -0.550 1.550
+ 2641 ne2 gln 274 51.891 -24.164 39.680 -0.600 1.830
+ 2642 he21 gln 274 51.418 -24.704 40.377 0.300 0.800
+ 2643 he22 gln 274 52.377 -23.335 39.955 0.300 0.800
+ 2644 c gln 274 49.651 -25.253 35.628 0.600 1.870
+ 2645 o gln 274 49.243 -26.317 35.190 -0.550 1.550 0.000
+ 2646 n val 275 50.544 -24.463 35.002 -0.400 1.830
+ 2647 h val 275 50.861 -23.629 35.454 0.250 0.800
+ 2648 ca val 275 51.047 -24.841 33.676 0.100 2.265
+ 2649 cb val 275 51.877 -23.683 33.090 0.000 2.265
+ 2650 cg1 val 275 52.448 -23.983 31.699 0.000 2.165
+ 2651 cg2 val 275 51.041 -22.400 33.059 0.000 2.165
+ 2652 c val 275 51.812 -26.163 33.657 0.600 1.870
+ 2653 o val 275 51.653 -26.992 32.768 -0.550 1.550 0.000
+ 2654 n asp 276 52.625 -26.324 34.718 -0.400 1.830
+ 2655 h asp 276 52.694 -25.603 35.409 0.250 0.800
+ 2656 ca asp 276 53.338 -27.586 34.901 0.100 2.265
+ 2657 cb asp 276 54.538 -27.322 35.819 0.000 2.235
+ 2658 cg asp 276 55.626 -28.368 35.658 0.140 1.870
+ 2659 od1 asp 276 55.327 -29.553 35.749 -0.570 1.660
+ 2660 od2 asp 276 56.776 -27.988 35.450 -0.570 1.660
+ 2661 c asp 276 52.439 -28.692 35.442 0.600 1.870
+ 2662 o asp 276 51.772 -28.539 36.458 -0.550 1.550 -1.000
+ 2663 n leu 277 52.452 -29.823 34.703 -0.400 1.830
+ 2664 h leu 277 53.064 -29.898 33.915 0.250 0.800
+ 2665 ca leu 277 51.584 -30.923 35.130 0.100 2.265
+ 2666 cb leu 277 51.151 -31.812 33.946 0.000 2.235
+ 2667 cg leu 277 52.216 -32.515 33.086 0.000 2.265
+ 2668 cd1 leu 277 52.928 -33.676 33.784 0.000 2.165
+ 2669 cd2 leu 277 51.597 -33.024 31.785 0.000 2.165
+ 2670 c leu 277 52.047 -31.725 36.338 0.600 1.870
+ 2671 o leu 277 51.244 -32.295 37.065 -0.550 1.550 0.000
+ 2672 n thr 278 53.382 -31.708 36.550 -0.400 1.830
+ 2673 h thr 278 53.996 -31.237 35.917 0.250 0.800
+ 2674 ca thr 278 53.895 -32.308 37.784 0.100 2.265
+ 2675 cb thr 278 55.357 -32.748 37.646 0.250 2.265
+ 2676 og1 thr 278 56.205 -31.646 37.307 -0.650 1.550
+ 2677 hg1 thr 278 55.811 -30.863 37.670 0.400 0.760
+ 2678 cg2 thr 278 55.522 -33.876 36.628 0.000 2.165
+ 2679 c thr 278 53.730 -31.459 39.033 0.600 1.870
+ 2680 o thr 278 54.024 -31.903 40.135 -0.550 1.550 0.000
+ 2681 n lys 279 53.238 -30.220 38.818 -0.400 1.830
+ 2682 h lys 279 53.082 -29.876 37.893 0.250 0.800
+ 2683 ca lys 279 52.844 -29.425 39.981 0.100 2.265
+ 2684 cb lys 279 53.706 -28.162 40.126 0.000 2.235
+ 2685 cg lys 279 54.953 -28.315 41.011 0.000 2.235
+ 2686 cd lys 279 56.104 -29.127 40.403 0.000 2.235
+ 2687 ce lys 279 56.743 -28.474 39.173 0.250 2.235
+ 2688 nz lys 279 57.401 -27.208 39.535 -0.300 1.650
+ 2689 hz1 lys 279 58.196 -27.398 40.178 0.350 0.600
+ 2690 hz2 lys 279 56.727 -26.568 40.000 0.350 0.600
+ 2691 hz3 lys 279 57.753 -26.758 38.665 0.350 0.600
+ 2692 c lys 279 51.365 -29.064 39.992 0.600 1.870
+ 2693 o lys 279 50.951 -28.060 40.562 -0.550 1.550 1.000
+ 2694 n arg 280 50.584 -29.936 39.327 -0.400 1.830
+ 2695 h arg 280 50.983 -30.765 38.935 0.250 0.800
+ 2696 ca arg 280 49.146 -29.678 39.241 0.100 2.265
+ 2697 cb arg 280 48.694 -29.880 37.788 0.000 2.235
+ 2698 cg arg 280 47.249 -29.488 37.457 0.000 2.235
+ 2699 cd arg 280 46.919 -29.675 35.974 0.100 2.235
+ 2700 ne arg 280 47.733 -28.778 35.154 -0.400 1.830
+ 2701 he arg 280 48.077 -27.931 35.555 0.300 0.800
+ 2702 cz arg 280 47.995 -29.015 33.852 0.500 1.870
+ 2703 nh1 arg 280 47.519 -30.087 33.224 -0.450 1.830
+ 2704 hh11 arg 280 46.926 -30.738 33.696 0.350 0.600
+ 2705 hh12 arg 280 47.763 -30.244 32.264 0.350 0.600
+ 2706 nh2 arg 280 48.757 -28.156 33.182 -0.450 1.830
+ 2707 hh21 arg 280 49.139 -27.358 33.650 0.350 0.600
+ 2708 hh22 arg 280 48.957 -28.304 32.211 0.350 0.600
+ 2709 c arg 280 48.357 -30.558 40.189 0.600 1.870
+ 2710 o arg 280 48.598 -31.754 40.292 -0.550 1.550 1.000
+ 2711 n phe 281 47.380 -29.914 40.860 -0.400 1.830
+ 2712 h phe 281 47.252 -28.931 40.725 0.250 0.800
+ 2713 ca phe 281 46.442 -30.702 41.667 0.100 2.265
+ 2714 cb phe 281 45.484 -29.793 42.444 0.000 2.235
+ 2715 cg phe 281 46.015 -29.314 43.784 0.000 2.040
+ 2716 cd1 phe 281 47.397 -29.320 44.086 0.000 1.990
+ 2717 cd2 phe 281 45.074 -28.839 44.723 0.000 1.990
+ 2718 ce1 phe 281 47.841 -28.837 45.333 0.000 1.990
+ 2719 ce2 phe 281 45.514 -28.353 45.969 0.000 1.990
+ 2720 cz phe 281 46.894 -28.353 46.260 0.000 1.990
+ 2721 c phe 281 45.633 -31.667 40.820 0.600 1.870
+ 2722 o phe 281 45.214 -31.357 39.711 -0.550 1.550 0.000
+ 2723 n gly 282 45.483 -32.877 41.385 -0.400 1.830
+ 2724 h gly 282 45.814 -33.075 42.308 0.250 0.800
+ 2725 ca gly 282 44.923 -33.928 40.541 0.100 2.235
+ 2726 c gly 282 45.983 -34.831 39.940 0.600 1.870
+ 2727 o gly 282 45.846 -36.048 39.907 -0.550 1.550 0.000
+ 2728 n asn 283 47.064 -34.166 39.479 -0.400 1.830
+ 2729 h asn 283 47.104 -33.166 39.531 0.250 0.800
+ 2730 ca asn 283 48.208 -34.930 38.980 0.100 2.265
+ 2731 cb asn 283 48.642 -34.370 37.619 0.000 2.235
+ 2732 cg asn 283 49.479 -35.367 36.829 0.550 1.870
+ 2733 od1 asn 283 50.537 -35.050 36.299 -0.550 1.550
+ 2734 nd2 asn 283 48.937 -36.597 36.759 -0.600 1.830
+ 2735 hd21 asn 283 49.395 -37.310 36.231 0.300 0.800
+ 2736 hd22 asn 283 48.080 -36.822 37.221 0.300 0.800
+ 2737 c asn 283 49.381 -35.040 39.950 0.600 1.870
+ 2738 o asn 283 50.475 -35.460 39.591 -0.550 1.550 0.000
+ 2739 n leu 284 49.104 -34.657 41.212 -0.400 1.830
+ 2740 h leu 284 48.195 -34.331 41.466 0.250 0.800
+ 2741 ca leu 284 50.122 -34.892 42.234 0.100 2.265
+ 2742 cb leu 284 50.000 -33.858 43.355 0.000 2.235
+ 2743 cg leu 284 50.427 -32.450 42.937 0.000 2.265
+ 2744 cd1 leu 284 50.212 -31.438 44.058 0.000 2.165
+ 2745 cd2 leu 284 51.867 -32.414 42.431 0.000 2.165
+ 2746 c leu 284 50.064 -36.311 42.773 0.600 1.870
+ 2747 o leu 284 49.301 -37.145 42.303 -0.550 1.550 0.000
+ 2748 n lys 285 50.918 -36.550 43.788 -0.400 1.830
+ 2749 h lys 285 51.497 -35.820 44.152 0.250 0.800
+ 2750 ca lys 285 50.977 -37.905 44.338 0.100 2.265
+ 2751 cb lys 285 52.341 -38.119 45.011 0.000 2.235
+ 2752 cg lys 285 52.679 -39.584 45.323 0.000 2.235
+ 2753 cd lys 285 54.136 -39.781 45.761 0.000 2.235
+ 2754 ce lys 285 55.133 -39.494 44.631 0.250 2.235
+ 2755 nz lys 285 56.506 -39.628 45.137 -0.300 1.650
+ 2756 hz1 lys 285 56.652 -40.590 45.504 0.350 0.600
+ 2757 hz2 lys 285 56.650 -38.939 45.903 0.350 0.600
+ 2758 hz3 lys 285 57.188 -39.444 44.374 0.350 0.600
+ 2759 c lys 285 49.795 -38.281 45.226 0.600 1.870
+ 2760 o lys 285 49.438 -39.446 45.352 -0.550 1.550 1.000
+ 2761 n asn 286 49.167 -37.231 45.794 -0.400 1.830
+ 2762 h asn 286 49.515 -36.299 45.685 0.250 0.800
+ 2763 ca asn 286 47.880 -37.480 46.446 0.100 2.265
+ 2764 cb asn 286 47.803 -36.692 47.763 0.000 2.235
+ 2765 cg asn 286 46.769 -37.263 48.723 0.550 1.870
+ 2766 od1 asn 286 46.042 -36.536 49.387 -0.550 1.550
+ 2767 nd2 asn 286 46.736 -38.609 48.779 -0.600 1.830
+ 2768 hd21 asn 286 47.364 -39.177 48.247 0.300 0.800
+ 2769 hd22 asn 286 46.066 -39.064 49.366 0.300 0.800
+ 2770 c asn 286 46.668 -37.264 45.540 0.600 1.870
+ 2771 o asn 286 45.544 -37.622 45.872 -0.550 1.550 0.000
+ 2772 n gly 287 46.972 -36.694 44.354 -0.400 1.830
+ 2773 h gly 287 47.892 -36.338 44.194 0.250 0.800
+ 2774 ca gly 287 46.000 -36.649 43.264 0.100 2.235
+ 2775 c gly 287 44.747 -35.841 43.518 0.600 1.870
+ 2776 o gly 287 44.769 -34.650 43.807 -0.550 1.550 0.000
+ 2777 n val 288 43.638 -36.590 43.378 -0.400 1.830
+ 2778 h val 288 43.745 -37.561 43.167 0.250 0.800
+ 2779 ca val 288 42.305 -36.012 43.550 0.100 2.265
+ 2780 cb val 288 41.253 -37.023 43.047 0.000 2.265
+ 2781 cg1 val 288 41.246 -38.327 43.855 0.000 2.165
+ 2782 cg2 val 288 39.863 -36.391 42.914 0.000 2.165
+ 2783 c val 288 42.018 -35.521 44.967 0.600 1.870
+ 2784 o val 288 41.257 -34.586 45.186 -0.550 1.550 0.000
+ 2785 n asn 289 42.706 -36.185 45.923 -0.400 1.830
+ 2786 h asn 289 43.342 -36.914 45.671 0.250 0.800
+ 2787 ca asn 289 42.556 -35.806 47.327 0.100 2.265
+ 2788 cb asn 289 43.057 -36.905 48.274 0.000 2.235
+ 2789 cg asn 289 42.488 -38.268 47.925 0.550 1.870
+ 2790 od1 asn 289 41.316 -38.565 48.121 -0.550 1.550
+ 2791 nd2 asn 289 43.403 -39.100 47.399 -0.600 1.830
+ 2792 hd21 asn 289 43.152 -40.033 47.141 0.300 0.800
+ 2793 hd22 asn 289 44.346 -38.797 47.255 0.300 0.800
+ 2794 c asn 289 43.181 -34.475 47.709 0.600 1.870
+ 2795 o asn 289 42.818 -33.894 48.721 -0.550 1.550 0.000
+ 2796 n asp 290 44.101 -33.984 46.847 -0.400 1.830
+ 2797 h asp 290 44.400 -34.518 46.055 0.250 0.800
+ 2798 ca asp 290 44.594 -32.613 47.046 0.100 2.265
+ 2799 cb asp 290 45.792 -32.299 46.137 0.000 2.235
+ 2800 cg asp 290 46.993 -33.181 46.425 0.140 1.870
+ 2801 od1 asp 290 47.599 -33.035 47.486 -0.570 1.660
+ 2802 od2 asp 290 47.328 -34.000 45.575 -0.570 1.660
+ 2803 c asp 290 43.527 -31.545 46.832 0.600 1.870
+ 2804 o asp 290 43.560 -30.463 47.406 -0.550 1.550 -1.000
+ 2805 n ile 291 42.561 -31.924 45.972 -0.400 1.830
+ 2806 h ile 291 42.584 -32.846 45.587 0.250 0.800
+ 2807 ca ile 291 41.426 -31.040 45.703 0.100 2.265
+ 2808 cb ile 291 40.868 -31.323 44.300 0.000 2.265
+ 2809 cg2 ile 291 39.824 -30.266 43.913 0.000 2.165
+ 2810 cg1 ile 291 41.995 -31.383 43.264 0.000 2.235
+ 2811 cd1 ile 291 41.514 -31.894 41.907 0.000 2.165
+ 2812 c ile 291 40.337 -31.176 46.756 0.600 1.870
+ 2813 o ile 291 39.732 -30.208 47.202 -0.550 1.550 0.000
+ 2814 n lys 292 40.134 -32.449 47.150 -0.400 1.830
+ 2815 h lys 292 40.708 -33.185 46.788 0.250 0.800
+ 2816 ca lys 292 39.095 -32.735 48.140 0.100 2.265
+ 2817 cb lys 292 38.735 -34.224 48.095 0.000 2.235
+ 2818 cg lys 292 38.387 -34.656 46.666 0.000 2.235
+ 2819 cd lys 292 38.102 -36.148 46.487 0.000 2.235
+ 2820 ce lys 292 36.788 -36.596 47.125 0.250 2.235
+ 2821 nz lys 292 36.572 -38.021 46.830 -0.300 1.650
+ 2822 hz1 lys 292 37.342 -38.578 47.249 0.350 0.600
+ 2823 hz2 lys 292 36.583 -38.182 45.800 0.350 0.600
+ 2824 hz3 lys 292 35.663 -38.344 47.215 0.350 0.600
+ 2825 c lys 292 39.421 -32.279 49.552 0.600 1.870
+ 2826 o lys 292 38.538 -31.988 50.350 -0.550 1.550 1.000
+ 2827 n asn 293 40.742 -32.208 49.811 -0.400 1.830
+ 2828 h asn 293 41.411 -32.431 49.101 0.250 0.800
+ 2829 ca asn 293 41.177 -31.732 51.124 0.100 2.265
+ 2830 cb asn 293 42.403 -32.502 51.624 0.000 2.235
+ 2831 cg asn 293 42.118 -33.989 51.729 0.550 1.870
+ 2832 od1 asn 293 41.015 -34.432 52.034 -0.550 1.550
+ 2833 nd2 asn 293 43.196 -34.745 51.461 -0.600 1.830
+ 2834 hd21 asn 293 44.066 -34.323 51.203 0.300 0.800
+ 2835 hd22 asn 293 43.146 -35.742 51.503 0.300 0.800
+ 2836 c asn 293 41.453 -30.238 51.183 0.600 1.870
+ 2837 o asn 293 41.784 -29.692 52.228 -0.550 1.550 0.000
+ 2838 n hsd 294 41.291 -29.594 50.006 -0.400 1.830
+ 2839 h hsd 294 41.022 -30.089 49.180 0.250 0.800
+ 2840 ca hsd 294 41.507 -28.148 49.946 0.100 2.265
+ 2841 cb hsd 294 41.494 -27.677 48.481 0.000 2.235
+ 2842 cg hsd 294 42.170 -26.332 48.339 0.100 2.040
+ 2843 nd1 hsd 294 41.513 -25.160 48.377 -0.400 1.720
+ 2844 ce1 hsd 294 42.447 -24.166 48.237 0.300 2.100
+ 2845 cd2 hsd 294 43.536 -26.078 48.169 0.100 2.100
+ 2846 ne2 hsd 294 43.690 -24.731 48.108 -0.400 1.720
+ 2847 he2 hsd 294 44.536 -24.245 48.016 0.300 0.800
+ 2848 c hsd 294 40.519 -27.374 50.807 0.600 1.870
+ 2849 o hsd 294 39.391 -27.793 51.042 -0.550 1.550 0.000
+ 2850 n lys 295 41.025 -26.223 51.283 -0.400 1.830
+ 2851 h lys 295 41.934 -25.928 50.993 0.250 0.800
+ 2852 ca lys 295 40.245 -25.397 52.201 0.100 2.265
+ 2853 cb lys 295 41.122 -24.285 52.764 0.000 2.235
+ 2854 cg lys 295 42.286 -24.768 53.628 0.000 2.235
+ 2855 cd lys 295 43.085 -23.578 54.158 0.000 2.235
+ 2856 ce lys 295 42.205 -22.634 54.981 0.250 2.235
+ 2857 nz lys 295 43.000 -21.470 55.386 -0.300 1.650
+ 2858 hz1 lys 295 43.301 -20.946 54.540 0.350 0.600
+ 2859 hz2 lys 295 43.832 -21.796 55.917 0.350 0.600
+ 2860 hz3 lys 295 42.421 -20.852 55.988 0.350 0.600
+ 2861 c lys 295 38.969 -24.810 51.622 0.600 1.870
+ 2862 o lys 295 38.000 -24.557 52.325 -0.550 1.550 1.000
+ 2863 n trp 296 39.001 -24.636 50.284 -0.400 1.830
+ 2864 h trp 296 39.833 -24.821 49.762 0.250 0.800
+ 2865 ca trp 296 37.776 -24.211 49.610 0.100 2.265
+ 2866 cb trp 296 38.074 -23.841 48.156 0.000 2.235
+ 2867 cg trp 296 36.966 -22.960 47.629 -0.030 2.040
+ 2868 cd2 trp 296 36.106 -23.195 46.497 0.100 2.040
+ 2869 ce2 trp 296 35.228 -22.065 46.389 -0.040 2.040
+ 2870 ce3 trp 296 36.008 -24.256 45.573 -0.030 1.990
+ 2871 cd1 trp 296 36.571 -21.715 48.139 0.060 2.100
+ 2872 ne1 trp 296 35.552 -21.185 47.416 -0.360 1.720
+ 2873 he1 trp 296 35.136 -20.312 47.574 0.300 0.800
+ 2874 cz2 trp 296 34.270 -22.013 45.353 0.000 1.990
+ 2875 cz3 trp 296 35.047 -24.194 44.541 0.000 1.990
+ 2876 ch2 trp 296 34.184 -23.079 44.431 0.000 1.990
+ 2877 c trp 296 36.637 -25.215 49.704 0.600 1.870
+ 2878 o trp 296 35.476 -24.853 49.846 -0.550 1.550 0.000
+ 2879 n phe 297 37.037 -26.502 49.656 -0.400 1.830
+ 2880 h phe 297 38.012 -26.728 49.598 0.250 0.800
+ 2881 ca phe 297 36.027 -27.548 49.805 0.100 2.265
+ 2882 cb phe 297 36.344 -28.735 48.892 0.000 2.235
+ 2883 cg phe 297 36.105 -28.398 47.437 0.000 2.040
+ 2884 cd1 phe 297 34.783 -28.370 46.940 0.000 1.990
+ 2885 cd2 phe 297 37.208 -28.147 46.591 0.000 1.990
+ 2886 ce1 phe 297 34.560 -28.110 45.574 0.000 1.990
+ 2887 ce2 phe 297 36.985 -27.887 45.224 0.000 1.990
+ 2888 cz phe 297 35.664 -27.880 44.727 0.000 1.990
+ 2889 c phe 297 35.807 -28.036 51.229 0.600 1.870
+ 2890 o phe 297 35.276 -29.116 51.450 -0.550 1.550 0.000
+ 2891 n ala 298 36.220 -27.182 52.194 -0.400 1.830
+ 2892 h ala 298 36.666 -26.317 51.957 0.250 0.800
+ 2893 ca ala 298 36.010 -27.545 53.599 0.100 2.265
+ 2894 cb ala 298 36.734 -26.563 54.519 0.000 2.165
+ 2895 c ala 298 34.561 -27.644 54.053 0.600 1.870
+ 2896 o ala 298 34.242 -28.315 55.026 -0.550 1.550 0.000
+ 2897 n thr 299 33.683 -26.963 53.289 -0.400 1.830
+ 2898 h thr 299 34.001 -26.431 52.506 0.250 0.800
+ 2899 ca thr 299 32.256 -27.051 53.608 0.100 2.265
+ 2900 cb thr 299 31.587 -25.688 53.417 0.250 2.265
+ 2901 og1 thr 299 31.603 -25.312 52.032 -0.650 1.550
+ 2902 hg1 thr 299 31.112 -25.979 51.569 0.400 0.760
+ 2903 cg2 thr 299 32.241 -24.596 54.267 0.000 2.165
+ 2904 c thr 299 31.491 -28.109 52.822 0.600 1.870
+ 2905 o thr 299 30.272 -28.056 52.712 -0.550 1.550 0.000
+ 2906 n thr 300 32.264 -29.044 52.239 -0.400 1.830
+ 2907 h thr 300 33.239 -29.118 52.440 0.250 0.800
+ 2908 ca thr 300 31.635 -29.940 51.276 0.100 2.265
+ 2909 cb thr 300 32.405 -29.886 49.946 0.250 2.265
+ 2910 og1 thr 300 32.523 -28.527 49.508 -0.650 1.550
+ 2911 hg1 thr 300 33.038 -28.071 50.162 0.400 0.760
+ 2912 cg2 thr 300 31.766 -30.750 48.855 0.000 2.165
+ 2913 c thr 300 31.515 -31.365 51.774 0.600 1.870
+ 2914 o thr 300 32.502 -32.065 51.960 -0.550 1.550 0.000
+ 2915 n asp 301 30.241 -31.774 51.943 -0.400 1.830
+ 2916 h asp 301 29.473 -31.145 51.825 0.250 0.800
+ 2917 ca asp 301 30.021 -33.207 52.118 0.100 2.265
+ 2918 cb asp 301 28.796 -33.474 53.014 0.000 2.235
+ 2919 cg asp 301 28.641 -34.938 53.440 0.140 1.870
+ 2920 od1 asp 301 29.394 -35.797 52.985 -0.570 1.660
+ 2921 od2 asp 301 27.744 -35.213 54.236 -0.570 1.660
+ 2922 c asp 301 29.927 -33.908 50.778 0.600 1.870
+ 2923 o asp 301 28.931 -33.856 50.066 -0.550 1.550 -1.000
+ 2924 n trp 302 31.052 -34.584 50.493 -0.400 1.830
+ 2925 h trp 302 31.798 -34.548 51.158 0.250 0.800
+ 2926 ca trp 302 31.190 -35.353 49.256 0.100 2.265
+ 2927 cb trp 302 32.631 -35.858 49.110 0.000 2.235
+ 2928 cg trp 302 33.602 -34.699 49.115 -0.030 2.040
+ 2929 cd2 trp 302 34.025 -33.893 47.997 0.100 2.040
+ 2930 ce2 trp 302 34.943 -32.912 48.501 -0.040 2.040
+ 2931 ce3 trp 302 33.706 -33.925 46.625 -0.030 1.990
+ 2932 cd1 trp 302 34.285 -34.168 50.222 0.060 2.100
+ 2933 ne1 trp 302 35.072 -33.120 49.867 -0.360 1.720
+ 2934 he1 trp 302 35.638 -32.599 50.474 0.300 0.800
+ 2935 cz2 trp 302 35.526 -31.981 47.617 0.000 1.990
+ 2936 cz3 trp 302 34.297 -32.988 45.753 0.000 1.990
+ 2937 ch2 trp 302 35.201 -32.020 46.243 0.000 1.990
+ 2938 c trp 302 30.217 -36.512 49.142 0.600 1.870
+ 2939 o trp 302 29.733 -36.844 48.067 -0.550 1.550 0.000
+ 2940 n ile 303 29.942 -37.103 50.322 -0.400 1.830
+ 2941 h ile 303 30.319 -36.724 51.170 0.250 0.800
+ 2942 ca ile 303 29.029 -38.246 50.360 0.100 2.265
+ 2943 cb ile 303 29.253 -39.048 51.656 0.000 2.265
+ 2944 cg2 ile 303 28.438 -40.347 51.653 0.000 2.165
+ 2945 cg1 ile 303 30.742 -39.358 51.869 0.000 2.235
+ 2946 cd1 ile 303 31.366 -40.238 50.779 0.000 2.165
+ 2947 c ile 303 27.567 -37.844 50.190 0.600 1.870
+ 2948 o ile 303 26.759 -38.556 49.603 -0.550 1.550 0.000
+ 2949 n ala 304 27.276 -36.638 50.718 -0.400 1.830
+ 2950 h ala 304 27.983 -36.101 51.182 0.250 0.800
+ 2951 ca ala 304 25.915 -36.127 50.575 0.100 2.265
+ 2952 cb ala 304 25.691 -34.914 51.474 0.000 2.165
+ 2953 c ala 304 25.530 -35.764 49.155 0.600 1.870
+ 2954 o ala 304 24.461 -36.121 48.679 -0.550 1.550 0.000
+ 2955 n ile 305 26.475 -35.071 48.484 -0.400 1.830
+ 2956 h ile 305 27.326 -34.829 48.951 0.250 0.800
+ 2957 ca ile 305 26.242 -34.714 47.081 0.100 2.265
+ 2958 cb ile 305 27.327 -33.747 46.576 0.000 2.265
+ 2959 cg2 ile 305 27.102 -33.412 45.098 0.000 2.165
+ 2960 cg1 ile 305 27.295 -32.463 47.412 0.000 2.235
+ 2961 cd1 ile 305 28.209 -31.352 46.890 0.000 2.165
+ 2962 c ile 305 26.075 -35.916 46.160 0.600 1.870
+ 2963 o ile 305 25.177 -35.957 45.326 -0.550 1.550 0.000
+ 2964 n tyr 306 26.950 -36.918 46.399 -0.400 1.830
+ 2965 h tyr 306 27.677 -36.789 47.074 0.250 0.800
+ 2966 ca tyr 306 26.812 -38.206 45.710 0.100 2.265
+ 2967 cb tyr 306 27.937 -39.144 46.181 0.000 2.235
+ 2968 cg tyr 306 27.853 -40.491 45.496 0.000 2.040
+ 2969 cd1 tyr 306 28.263 -40.610 44.153 0.000 1.990
+ 2970 ce1 tyr 306 28.110 -41.847 43.507 0.000 1.990
+ 2971 cd2 tyr 306 27.341 -41.586 46.223 0.000 1.990
+ 2972 ce2 tyr 306 27.185 -42.820 45.574 0.000 1.990
+ 2973 cz tyr 306 27.554 -42.930 44.219 0.250 2.040
+ 2974 oh tyr 306 27.357 -44.132 43.571 -0.650 1.550
+ 2975 hh tyr 306 27.663 -44.070 42.675 0.400 0.760
+ 2976 c tyr 306 25.438 -38.862 45.834 0.600 1.870
+ 2977 o tyr 306 24.943 -39.486 44.902 -0.550 1.550 0.000
+ 2978 n gln 307 24.849 -38.675 47.033 -0.400 1.830
+ 2979 h gln 307 25.303 -38.122 47.734 0.250 0.800
+ 2980 ca gln 307 23.524 -39.253 47.257 0.100 2.265
+ 2981 cb gln 307 23.483 -39.941 48.620 0.000 2.235
+ 2982 cg gln 307 24.594 -40.972 48.812 0.000 2.235
+ 2983 cd gln 307 24.511 -41.534 50.211 0.550 1.870
+ 2984 oe1 gln 307 24.024 -42.635 50.439 -0.550 1.550
+ 2985 ne2 gln 307 25.019 -40.718 51.148 -0.600 1.830
+ 2986 he21 gln 307 25.410 -39.829 50.900 0.300 0.800
+ 2987 he22 gln 307 25.009 -40.999 52.106 0.300 0.800
+ 2988 c gln 307 22.364 -38.279 47.121 0.600 1.870
+ 2989 o gln 307 21.271 -38.528 47.613 -0.550 1.550 0.000
+ 2990 n arg 308 22.657 -37.148 46.440 -0.400 1.830
+ 2991 h arg 308 23.576 -37.043 46.060 0.250 0.800
+ 2992 ca arg 308 21.666 -36.093 46.193 0.100 2.265
+ 2993 cb arg 308 20.774 -36.453 44.996 0.000 2.235
+ 2994 cg arg 308 21.565 -36.558 43.686 0.000 2.235
+ 2995 cd arg 308 20.661 -36.841 42.484 0.100 2.235
+ 2996 ne arg 308 21.421 -36.860 41.237 -0.400 1.830
+ 2997 he arg 308 22.171 -37.514 41.117 0.300 0.800
+ 2998 cz arg 308 21.135 -35.993 40.240 0.500 1.870
+ 2999 nh1 arg 308 20.124 -35.137 40.350 -0.450 1.830
+ 3000 hh11 arg 308 19.537 -35.132 41.159 0.350 0.600
+ 3001 hh12 arg 308 19.946 -34.480 39.611 0.350 0.600
+ 3002 nh2 arg 308 21.868 -35.991 39.130 -0.450 1.830
+ 3003 hh21 arg 308 22.609 -36.652 39.000 0.350 0.600
+ 3004 hh22 arg 308 21.676 -35.318 38.412 0.350 0.600
+ 3005 c arg 308 20.861 -35.614 47.398 0.600 1.870
+ 3006 o arg 308 19.639 -35.554 47.390 -0.550 1.550 1.000
+ 3007 n lys 309 21.640 -35.285 48.445 -0.400 1.830
+ 3008 h lys 309 22.630 -35.293 48.317 0.250 0.800
+ 3009 ca lys 309 21.070 -34.902 49.737 0.100 2.265
+ 3010 cb lys 309 21.847 -35.586 50.859 0.000 2.235
+ 3011 cg lys 309 21.747 -37.113 50.882 0.000 2.235
+ 3012 cd lys 309 22.825 -37.735 51.773 0.000 2.235
+ 3013 ce lys 309 22.856 -37.173 53.195 0.250 2.235
+ 3014 nz lys 309 24.007 -37.745 53.908 -0.300 1.650
+ 3015 hz1 lys 309 24.022 -37.395 54.888 0.350 0.600
+ 3016 hz2 lys 309 24.885 -37.457 53.429 0.350 0.600
+ 3017 hz3 lys 309 23.925 -38.781 53.908 0.350 0.600
+ 3018 c lys 309 21.063 -33.407 50.004 0.600 1.870
+ 3019 o lys 309 20.253 -32.900 50.770 -0.550 1.550 1.000
+ 3020 n val 310 22.029 -32.731 49.350 -0.400 1.830
+ 3021 h val 310 22.597 -33.194 48.670 0.250 0.800
+ 3022 ca val 310 22.193 -31.295 49.576 0.100 2.265
+ 3023 cb val 310 23.625 -30.872 49.197 0.000 2.265
+ 3024 cg1 val 310 23.904 -29.375 49.382 0.000 2.165
+ 3025 cg2 val 310 24.636 -31.703 49.984 0.000 2.165
+ 3026 c val 310 21.166 -30.464 48.829 0.600 1.870
+ 3027 o val 310 20.896 -30.665 47.651 -0.550 1.550 0.000
+ 3028 n glu 311 20.630 -29.493 49.593 -0.400 1.830
+ 3029 h glu 311 20.888 -29.442 50.557 0.250 0.800
+ 3030 ca glu 311 19.779 -28.468 48.993 0.100 2.265
+ 3031 cb glu 311 19.199 -27.591 50.111 0.000 2.235
+ 3032 cg glu 311 17.829 -26.952 49.832 0.000 2.235
+ 3033 cd glu 311 17.894 -25.945 48.699 0.140 1.870
+ 3034 oe1 glu 311 18.417 -24.853 48.910 -0.570 1.660
+ 3035 oe2 glu 311 17.414 -26.258 47.612 -0.570 1.660
+ 3036 c glu 311 20.521 -27.642 47.953 0.600 1.870
+ 3037 o glu 311 21.550 -27.034 48.224 -0.550 1.550 -1.000
+ 3038 n ala 312 19.959 -27.699 46.732 -0.400 1.830
+ 3039 h ala 312 19.050 -28.104 46.622 0.250 0.800
+ 3040 ca ala 312 20.662 -27.088 45.608 0.100 2.265
+ 3041 cb ala 312 20.386 -27.879 44.330 0.000 2.165
+ 3042 c ala 312 20.298 -25.630 45.393 0.600 1.870
+ 3043 o ala 312 19.135 -25.279 45.233 -0.550 1.550 0.000
+ 3044 n pro 313 21.365 -24.783 45.402 -0.250 1.830
+ 3045 cd pro 313 22.767 -25.161 45.563 0.100 2.235
+ 3046 ca pro 313 21.193 -23.324 45.316 0.100 2.265
+ 3047 cb pro 313 22.635 -22.817 45.236 0.000 2.235
+ 3048 cg pro 313 23.461 -23.870 45.967 0.000 2.235
+ 3049 c pro 313 20.309 -22.803 44.192 0.600 1.870
+ 3050 o pro 313 19.586 -21.826 44.351 -0.550 1.550 0.000
+ 3051 n phe 314 20.392 -23.518 43.054 -0.400 1.830
+ 3052 h phe 314 21.034 -24.281 42.982 0.250 0.800
+ 3053 ca phe 314 19.526 -23.148 41.938 0.100 2.265
+ 3054 cb phe 314 20.329 -22.365 40.890 0.000 2.235
+ 3055 cg phe 314 19.479 -21.967 39.703 0.000 2.040
+ 3056 cd1 phe 314 18.386 -21.088 39.877 0.000 1.990
+ 3057 cd2 phe 314 19.800 -22.497 38.435 0.000 1.990
+ 3058 ce1 phe 314 17.589 -20.748 38.767 0.000 1.990
+ 3059 ce2 phe 314 19.005 -22.156 37.326 0.000 1.990
+ 3060 cz phe 314 17.904 -21.291 37.504 0.000 1.990
+ 3061 c phe 314 18.816 -24.335 41.321 0.600 1.870
+ 3062 o phe 314 19.424 -25.245 40.773 -0.550 1.550 0.000
+ 3063 n ile 315 17.478 -24.247 41.416 -0.400 1.830
+ 3064 h ile 315 17.066 -23.499 41.936 0.250 0.800
+ 3065 ca ile 315 16.639 -25.209 40.703 0.100 2.265
+ 3066 cb ile 315 15.732 -25.952 41.703 0.000 2.265
+ 3067 cg2 ile 315 14.858 -26.992 40.991 0.000 2.165
+ 3068 cg1 ile 315 16.580 -26.624 42.790 0.000 2.235
+ 3069 cd1 ile 315 15.759 -27.292 43.893 0.000 2.165
+ 3070 c ile 315 15.827 -24.490 39.633 0.600 1.870
+ 3071 o ile 315 15.023 -23.617 39.938 -0.550 1.550 0.000
+ 3072 n pro 316 16.080 -24.879 38.349 -0.250 1.830
+ 3073 cd pro 316 17.039 -25.895 37.922 0.100 2.235
+ 3074 ca pro 316 15.400 -24.235 37.211 0.100 2.265
+ 3075 cb pro 316 15.968 -24.983 35.998 0.000 2.235
+ 3076 cg pro 316 17.305 -25.560 36.459 0.000 2.235
+ 3077 c pro 316 13.881 -24.303 37.271 0.600 1.870
+ 3078 o pro 316 13.308 -25.214 37.855 -0.550 1.550 0.000
+ 3079 n lys 317 13.250 -23.289 36.645 -0.400 1.830
+ 3080 h lys 317 13.761 -22.585 36.151 0.250 0.800
+ 3081 ca lys 317 11.787 -23.321 36.641 0.100 2.265
+ 3082 cb lys 317 11.213 -21.895 36.674 0.000 2.235
+ 3083 cg lys 317 9.696 -21.831 36.913 0.000 2.235
+ 3084 cd lys 317 9.280 -22.468 38.244 0.000 2.235
+ 3085 ce lys 317 7.767 -22.492 38.482 0.250 2.235
+ 3086 nz lys 317 7.104 -23.304 37.452 -0.300 1.650
+ 3087 hz1 lys 317 7.570 -24.232 37.379 0.350 0.600
+ 3088 hz2 lys 317 7.170 -22.830 36.529 0.350 0.600
+ 3089 hz3 lys 317 6.104 -23.447 37.698 0.350 0.600
+ 3090 c lys 317 11.213 -24.136 35.492 0.600 1.870
+ 3091 o lys 317 11.601 -23.987 34.340 -0.550 1.550 1.000
+ 3092 n phe 318 10.273 -25.021 35.885 -0.400 1.830
+ 3093 h phe 318 10.025 -25.080 36.851 0.250 0.800
+ 3094 ca phe 318 9.639 -25.901 34.903 0.100 2.265
+ 3095 cb phe 318 9.918 -27.375 35.210 0.000 2.235
+ 3096 cg phe 318 11.391 -27.615 35.439 0.000 2.040
+ 3097 cd1 phe 318 12.293 -27.540 34.355 0.000 1.990
+ 3098 cd2 phe 318 11.837 -27.917 36.744 0.000 1.990
+ 3099 ce1 phe 318 13.662 -27.769 34.585 0.000 1.990
+ 3100 ce2 phe 318 13.208 -28.146 36.969 0.000 1.990
+ 3101 cz phe 318 14.108 -28.072 35.887 0.000 1.990
+ 3102 c phe 318 8.142 -25.709 34.856 0.600 1.870
+ 3103 o phe 318 7.526 -25.261 35.814 -0.550 1.550 0.000
+ 3104 n lys 319 7.572 -26.083 33.701 -0.400 1.830
+ 3105 h lys 319 8.107 -26.465 32.947 0.250 0.800
+ 3106 ca lys 319 6.117 -25.976 33.634 0.100 2.265
+ 3107 cb lys 319 5.685 -25.304 32.332 0.000 2.235
+ 3108 cg lys 319 6.339 -23.932 32.157 0.000 2.235
+ 3109 cd lys 319 6.098 -23.339 30.772 0.000 2.235
+ 3110 ce lys 319 6.886 -22.048 30.562 0.250 2.235
+ 3111 nz lys 319 6.720 -21.608 29.173 -0.300 1.650
+ 3112 hz1 lys 319 5.719 -21.396 28.979 0.350 0.600
+ 3113 hz2 lys 319 7.047 -22.370 28.541 0.350 0.600
+ 3114 hz3 lys 319 7.291 -20.754 29.016 0.350 0.600
+ 3115 c lys 319 5.428 -27.312 33.815 0.600 1.870
+ 3116 o lys 319 4.373 -27.421 34.427 -0.550 1.550 1.000
+ 3117 n gly 320 6.112 -28.327 33.259 -0.400 1.830
+ 3118 h gly 320 6.977 -28.151 32.793 0.250 0.800
+ 3119 ca gly 320 5.617 -29.691 33.398 0.100 2.235
+ 3120 c gly 320 6.350 -30.655 32.487 0.600 1.870
+ 3121 o gly 320 7.456 -30.397 32.025 -0.550 1.550 0.000
+ 3122 n pro 321 5.666 -31.800 32.234 -0.250 1.830
+ 3123 cd pro 321 4.347 -32.153 32.756 0.100 2.235
+ 3124 ca pro 321 6.239 -32.841 31.371 0.100 2.265
+ 3125 cb pro 321 5.267 -34.010 31.576 0.000 2.235
+ 3126 cg pro 321 3.927 -33.361 31.927 0.000 2.235
+ 3127 c pro 321 6.374 -32.401 29.921 0.600 1.870
+ 3128 o pro 321 5.403 -32.196 29.202 -0.550 1.550 0.000
+ 3129 n gly 322 7.656 -32.264 29.542 -0.400 1.830
+ 3130 h gly 322 8.380 -32.416 30.213 0.250 0.800
+ 3131 ca gly 322 7.951 -31.822 28.180 0.100 2.235
+ 3132 c gly 322 8.193 -30.330 28.024 0.600 1.870
+ 3133 o gly 322 8.112 -29.788 26.928 -0.550 1.550 0.000
+ 3134 n asp 323 8.507 -29.686 29.168 -0.400 1.830
+ 3135 h asp 323 8.557 -30.178 30.038 0.250 0.800
+ 3136 ca asp 323 8.841 -28.264 29.091 0.100 2.265
+ 3137 cb asp 323 8.709 -27.635 30.486 0.000 2.235
+ 3138 cg asp 323 8.947 -26.130 30.493 0.140 1.870
+ 3139 od1 asp 323 8.562 -25.444 29.545 -0.570 1.660
+ 3140 od2 asp 323 9.526 -25.648 31.462 -0.570 1.660
+ 3141 c asp 323 10.208 -28.005 28.474 0.600 1.870
+ 3142 o asp 323 11.222 -28.573 28.863 -0.550 1.550 -1.000
+ 3143 n thr 324 10.160 -27.109 27.470 -0.400 1.830
+ 3144 h thr 324 9.298 -26.654 27.245 0.250 0.800
+ 3145 ca thr 324 11.384 -26.821 26.723 0.100 2.265
+ 3146 cb thr 324 11.231 -27.276 25.263 0.250 2.265
+ 3147 og1 thr 324 10.305 -28.363 25.164 -0.650 1.550
+ 3148 hg1 thr 324 10.633 -29.056 25.725 0.400 0.760
+ 3149 cg2 thr 324 12.574 -27.680 24.651 0.000 2.165
+ 3150 c thr 324 11.823 -25.360 26.809 0.600 1.870
+ 3151 o thr 324 12.545 -24.840 25.966 -0.550 1.550 0.000
+ 3152 n ser 325 11.340 -24.709 27.890 -0.400 1.830
+ 3153 h ser 325 10.793 -25.196 28.570 0.250 0.800
+ 3154 ca ser 325 11.654 -23.286 28.062 0.100 2.265
+ 3155 cb ser 325 10.636 -22.622 28.993 0.250 2.235
+ 3156 og ser 325 10.691 -23.208 30.297 -0.650 1.550
+ 3157 hg ser 325 10.253 -24.050 30.245 0.400 0.760
+ 3158 c ser 325 13.073 -22.962 28.510 0.600 1.870
+ 3159 o ser 325 13.486 -21.809 28.546 -0.550 1.550 0.000
+ 3160 n asn 326 13.801 -24.045 28.839 -0.400 1.830
+ 3161 h asn 326 13.397 -24.959 28.804 0.250 0.800
+ 3162 ca asn 326 15.212 -23.878 29.181 0.100 2.265
+ 3163 cb asn 326 15.589 -24.801 30.337 0.000 2.235
+ 3164 cg asn 326 14.935 -24.339 31.624 0.550 1.870
+ 3165 od1 asn 326 15.352 -23.370 32.248 -0.550 1.550
+ 3166 nd2 asn 326 13.878 -25.081 31.993 -0.600 1.830
+ 3167 hd21 asn 326 13.621 -25.886 31.458 0.300 0.800
+ 3168 hd22 asn 326 13.335 -24.847 32.801 0.300 0.800
+ 3169 c asn 326 16.183 -24.085 28.028 0.600 1.870
+ 3170 o asn 326 17.376 -23.835 28.153 -0.550 1.550 0.000
+ 3171 n phe 327 15.618 -24.553 26.898 -0.400 1.830
+ 3172 h phe 327 14.633 -24.707 26.838 0.250 0.800
+ 3173 ca phe 327 16.464 -24.729 25.719 0.100 2.265
+ 3174 cb phe 327 16.163 -26.066 25.033 0.000 2.235
+ 3175 cg phe 327 16.683 -27.232 25.845 0.000 2.040
+ 3176 cd1 phe 327 17.971 -27.739 25.564 0.000 1.990
+ 3177 cd2 phe 327 15.878 -27.802 26.856 0.000 1.990
+ 3178 ce1 phe 327 18.456 -28.842 26.295 0.000 1.990
+ 3179 ce2 phe 327 16.363 -28.902 27.589 0.000 1.990
+ 3180 cz phe 327 17.643 -29.417 27.295 0.000 1.990
+ 3181 c phe 327 16.321 -23.589 24.728 0.600 1.870
+ 3182 o phe 327 15.414 -22.770 24.814 -0.550 1.550 0.000
+ 3183 n asp 328 17.277 -23.590 23.779 -0.400 1.830
+ 3184 h asp 328 17.959 -24.320 23.757 0.250 0.800
+ 3185 ca asp 328 17.241 -22.595 22.710 0.100 2.265
+ 3186 cb asp 328 18.689 -22.262 22.308 0.000 2.235
+ 3187 cg asp 328 18.781 -21.092 21.343 0.140 1.870
+ 3188 od1 asp 328 18.314 -20.004 21.685 -0.570 1.660
+ 3189 od2 asp 328 19.313 -21.280 20.252 -0.570 1.660
+ 3190 c asp 328 16.391 -23.075 21.543 0.600 1.870
+ 3191 o asp 328 16.084 -24.254 21.408 -0.550 1.550 -1.000
+ 3192 n asp 329 16.005 -22.089 20.714 -0.400 1.830
+ 3193 h asp 329 16.334 -21.156 20.863 0.250 0.800
+ 3194 ca asp 329 15.188 -22.421 19.551 0.100 2.265
+ 3195 cb asp 329 14.161 -21.320 19.270 0.000 2.235
+ 3196 cg asp 329 13.225 -21.159 20.452 0.140 1.870
+ 3197 od1 asp 329 12.294 -21.955 20.572 -0.570 1.660
+ 3198 od2 asp 329 13.431 -20.244 21.246 -0.570 1.660
+ 3199 c asp 329 16.031 -22.673 18.321 0.600 1.870
+ 3200 o asp 329 16.912 -21.898 17.965 -0.550 1.550 -1.000
+ 3201 n tyr 330 15.717 -23.819 17.692 -0.400 1.830
+ 3202 h tyr 330 14.974 -24.396 18.028 0.250 0.800
+ 3203 ca tyr 330 16.489 -24.191 16.508 0.100 2.265
+ 3204 cb tyr 330 17.314 -25.456 16.776 0.000 2.235
+ 3205 cg tyr 330 18.335 -25.187 17.858 0.000 2.040
+ 3206 cd1 tyr 330 19.536 -24.528 17.523 0.000 1.990
+ 3207 ce1 tyr 330 20.475 -24.265 18.534 0.000 1.990
+ 3208 cd2 tyr 330 18.052 -25.597 19.176 0.000 1.990
+ 3209 ce2 tyr 330 18.988 -25.325 20.186 0.000 1.990
+ 3210 cz tyr 330 20.190 -24.672 19.854 0.250 2.040
+ 3211 oh tyr 330 21.112 -24.434 20.855 -0.650 1.550
+ 3212 hh tyr 330 21.812 -23.885 20.528 0.400 0.760
+ 3213 c tyr 330 15.616 -24.385 15.291 0.600 1.870
+ 3214 o tyr 330 14.428 -24.671 15.388 -0.550 1.550 0.000
+ 3215 n glu 331 16.279 -24.233 14.128 -0.400 1.830
+ 3216 h glu 331 17.244 -23.970 14.119 0.250 0.800
+ 3217 ca glu 331 15.574 -24.582 12.898 0.100 2.265
+ 3218 cb glu 331 16.197 -23.860 11.701 0.000 2.235
+ 3219 cg glu 331 15.295 -23.874 10.462 0.000 2.235
+ 3220 cd glu 331 15.910 -23.018 9.373 0.140 1.870
+ 3221 oe1 glu 331 15.737 -21.801 9.415 -0.570 1.660
+ 3222 oe2 glu 331 16.553 -23.569 8.484 -0.570 1.660
+ 3223 c glu 331 15.521 -26.086 12.705 0.600 1.870
+ 3224 o glu 331 16.527 -26.761 12.518 -0.550 1.550 -1.000
+ 3225 n glu 332 14.279 -26.580 12.831 -0.400 1.830
+ 3226 h glu 332 13.490 -25.967 12.861 0.250 0.800
+ 3227 ca glu 332 14.143 -28.023 12.994 0.100 2.265
+ 3228 cb glu 332 13.452 -28.349 14.321 0.000 2.235
+ 3229 cg glu 332 12.245 -27.477 14.676 0.000 2.235
+ 3230 cd glu 332 11.753 -27.862 16.053 0.140 1.870
+ 3231 oe1 glu 332 11.193 -28.947 16.188 -0.570 1.660
+ 3232 oe2 glu 332 11.932 -27.081 16.984 -0.570 1.660
+ 3233 c glu 332 13.560 -28.763 11.812 0.600 1.870
+ 3234 o glu 332 12.520 -28.424 11.261 -0.550 1.550 -1.000
+ 3235 n glu 333 14.348 -29.786 11.432 -0.400 1.830
+ 3236 h glu 333 15.127 -30.044 12.004 0.250 0.800
+ 3237 ca glu 333 14.084 -30.490 10.179 0.100 2.265
+ 3238 cb glu 333 15.383 -30.604 9.373 0.000 2.235
+ 3239 cg glu 333 16.075 -29.263 9.100 0.000 2.235
+ 3240 cd glu 333 17.409 -29.506 8.415 0.140 1.870
+ 3241 oe1 glu 333 18.353 -29.915 9.093 -0.570 1.660
+ 3242 oe2 glu 333 17.498 -29.281 7.209 -0.570 1.660
+ 3243 c glu 333 13.484 -31.867 10.389 0.600 1.870
+ 3244 o glu 333 13.528 -32.429 11.478 -0.550 1.550 -1.000
+ 3245 n glu 334 12.937 -32.395 9.276 -0.400 1.830
+ 3246 h glu 334 12.930 -31.881 8.418 0.250 0.800
+ 3247 ca glu 334 12.475 -33.782 9.340 0.100 2.265
+ 3248 cb glu 334 11.367 -34.062 8.310 0.000 2.235
+ 3249 cg glu 334 11.808 -33.982 6.842 0.000 2.235
+ 3250 cd glu 334 10.679 -34.452 5.941 0.140 1.870
+ 3251 oe1 glu 334 10.499 -35.662 5.806 -0.570 1.660
+ 3252 oe2 glu 334 9.993 -33.608 5.367 -0.570 1.660
+ 3253 c glu 334 13.605 -34.790 9.223 0.600 1.870
+ 3254 o glu 334 14.700 -34.488 8.761 -0.550 1.550 -1.000
+ 3255 n ile 335 13.284 -36.004 9.702 -0.400 1.830
+ 3256 h ile 335 12.350 -36.196 9.999 0.250 0.800
+ 3257 ca ile 335 14.334 -37.016 9.792 0.100 2.265
+ 3258 cb ile 335 14.362 -37.701 11.176 0.000 2.265
+ 3259 cg2 ile 335 15.546 -38.674 11.258 0.000 2.165
+ 3260 cg1 ile 335 14.464 -36.695 12.333 0.000 2.235
+ 3261 cd1 ile 335 13.133 -36.125 12.834 0.000 2.165
+ 3262 c ile 335 14.217 -38.035 8.675 0.600 1.870
+ 3263 o ile 335 13.278 -38.821 8.601 -0.550 1.550 0.000
+ 3264 n arg 336 15.241 -37.965 7.801 -0.400 1.830
+ 3265 h arg 336 15.983 -37.314 7.957 0.250 0.800
+ 3266 ca arg 336 15.257 -38.899 6.680 0.100 2.265
+ 3267 cb arg 336 16.098 -38.348 5.520 0.000 2.235
+ 3268 cg arg 336 17.568 -38.089 5.871 0.000 2.235
+ 3269 cd arg 336 18.423 -37.724 4.659 0.100 2.235
+ 3270 ne arg 336 17.962 -36.491 4.021 -0.400 1.830
+ 3271 he arg 336 17.301 -35.905 4.494 0.300 0.800
+ 3272 cz arg 336 18.446 -36.133 2.812 0.500 1.870
+ 3273 nh1 arg 336 19.323 -36.902 2.167 -0.450 1.830
+ 3274 hh11 arg 336 19.634 -37.767 2.566 0.350 0.600
+ 3275 hh12 arg 336 19.676 -36.618 1.276 0.350 0.600
+ 3276 nh2 arg 336 18.039 -34.996 2.253 -0.450 1.830
+ 3277 hh21 arg 336 17.392 -34.403 2.733 0.350 0.600
+ 3278 hh22 arg 336 18.372 -34.728 1.350 0.350 0.600
+ 3279 c arg 336 15.713 -40.298 7.048 0.600 1.870
+ 3280 o arg 336 16.741 -40.507 7.680 -0.550 1.550 1.000
+ 3281 n val 337 14.886 -41.253 6.592 -0.400 1.830
+ 3282 h val 337 14.004 -41.015 6.187 0.250 0.800
+ 3283 ca val 337 15.364 -42.632 6.571 0.100 2.265
+ 3284 cb val 337 14.566 -43.539 7.522 0.000 2.265
+ 3285 cg1 val 337 15.195 -44.936 7.590 0.000 2.165
+ 3286 cg2 val 337 14.425 -42.929 8.921 0.000 2.165
+ 3287 c val 337 15.297 -43.154 5.150 0.600 1.870
+ 3288 o val 337 14.237 -43.206 4.536 -0.550 1.550 0.000
+ 3289 n pser 338 16.493 -43.522 4.657 -0.400 1.830
+ 3290 h pser 338 17.303 -43.459 5.240 0.250 0.800
+ 3291 ca pser 338 16.581 -44.022 3.285 0.100 2.265
+ 3292 cb pser 338 18.056 -44.142 2.884 0.000 2.235
+ 3293 og pser 338 18.187 -44.355 1.444 -0.460 1.600
+ 3294 po4 pser 338 18.302 -43.105 0.512 0.900 1.900
+ 3295 oc1 pser 338 18.659 -43.694 -0.876 -0.620 1.660
+ 3296 oc2 pser 338 19.529 -42.341 1.061 -0.620 1.660
+ 3297 ot pser 338 16.934 -42.294 0.580 -0.600 1.550
+ 3298 ht pser 338 16.461 -42.377 -0.236 0.400 0.800
+ 3299 c pser 338 15.860 -45.341 3.088 0.600 1.870
+ 3300 o pser 338 15.685 -46.118 4.017 -0.550 1.550 -1.000
+ 3301 n ile 339 15.440 -45.552 1.828 -0.400 1.830
+ 3302 h ile 339 15.629 -44.867 1.123 0.250 0.800
+ 3303 ca ile 339 14.838 -46.852 1.525 0.100 2.265
+ 3304 cb ile 339 13.825 -46.730 0.380 0.000 2.265
+ 3305 cg2 ile 339 12.676 -45.820 0.831 0.000 2.165
+ 3306 cg1 ile 339 14.476 -46.219 -0.910 0.000 2.235
+ 3307 cd1 ile 339 13.491 -46.145 -2.080 0.000 2.165
+ 3308 c ile 339 15.836 -47.981 1.278 0.600 1.870
+ 3309 o ile 339 15.475 -49.142 1.128 -0.550 1.550 0.000
+ 3310 n asn 340 17.121 -47.575 1.291 -0.400 1.830
+ 3311 h asn 340 17.346 -46.603 1.352 0.250 0.800
+ 3312 ca asn 340 18.202 -48.558 1.274 0.100 2.265
+ 3313 cb asn 340 18.757 -48.783 -0.146 0.000 2.235
+ 3314 cg asn 340 19.000 -47.517 -0.966 0.550 1.870
+ 3315 od1 asn 340 18.784 -47.516 -2.171 -0.550 1.550
+ 3316 nd2 asn 340 19.467 -46.452 -0.290 -0.600 1.830
+ 3317 hd21 asn 340 19.650 -45.598 -0.782 0.300 0.800
+ 3318 hd22 asn 340 19.625 -46.447 0.700 0.300 0.800
+ 3319 c asn 340 19.296 -48.224 2.271 0.600 1.870
+ 3320 o asn 340 19.393 -47.108 2.764 -0.550 1.550 0.000
+ 3321 n glu 341 20.103 -49.260 2.563 -0.400 1.830
+ 3322 h glu 341 20.038 -50.117 2.053 0.250 0.800
+ 3323 ca glu 341 21.106 -49.077 3.610 0.100 2.265
+ 3324 cb glu 341 21.540 -50.431 4.182 0.000 2.235
+ 3325 cg glu 341 22.393 -50.290 5.449 0.000 2.235
+ 3326 cd glu 341 22.840 -51.651 5.933 0.140 1.870
+ 3327 oe1 glu 341 22.257 -52.146 6.893 -0.570 1.660
+ 3328 oe2 glu 341 23.772 -52.208 5.355 -0.570 1.660
+ 3329 c glu 341 22.305 -48.249 3.192 0.600 1.870
+ 3330 o glu 341 22.943 -48.486 2.174 -0.550 1.550 -1.000
+ 3331 n lys 342 22.578 -47.268 4.069 -0.400 1.830
+ 3332 h lys 342 21.962 -47.110 4.841 0.250 0.800
+ 3333 ca lys 342 23.835 -46.539 3.960 0.100 2.265
+ 3334 cb lys 342 23.575 -45.029 3.996 0.000 2.235
+ 3335 cg lys 342 22.673 -44.537 2.859 0.000 2.235
+ 3336 cd lys 342 23.331 -44.662 1.481 0.000 2.235
+ 3337 ce lys 342 22.430 -44.187 0.338 0.250 2.235
+ 3338 nz lys 342 22.053 -42.780 0.541 -0.300 1.650
+ 3339 hz1 lys 342 22.889 -42.163 0.583 0.350 0.600
+ 3340 hz2 lys 342 21.526 -42.696 1.435 0.350 0.600
+ 3341 hz3 lys 342 21.415 -42.476 -0.224 0.350 0.600
+ 3342 c lys 342 24.781 -46.954 5.067 0.600 1.870
+ 3343 o lys 342 24.394 -47.071 6.224 -0.550 1.550 1.000
+ 3344 n cys 343 26.044 -47.179 4.642 -0.400 1.830
+ 3345 h cys 343 26.238 -47.096 3.664 0.250 0.800
+ 3346 ca cys 343 27.151 -47.387 5.587 0.100 2.265
+ 3347 cb cys 343 27.707 -46.033 6.040 0.190 2.235
+ 3348 sg cys 343 28.195 -45.001 4.635 -0.300 1.890
+ 3349 hg cys 343 29.139 -45.631 3.931 0.110 0.800
+ 3350 c cys 343 26.914 -48.321 6.770 0.600 1.870
+ 3351 o cys 343 27.220 -48.011 7.916 -0.550 1.550 0.000
+ 3352 n gly 344 26.335 -49.489 6.427 -0.400 1.830
+ 3353 h gly 344 26.165 -49.704 5.465 0.250 0.800
+ 3354 ca gly 344 26.006 -50.454 7.478 0.100 2.235
+ 3355 c gly 344 27.201 -51.231 7.991 0.600 1.870
+ 3356 o gly 344 27.343 -51.486 9.180 -0.550 1.550 0.000
+ 3357 n lys 345 28.078 -51.565 7.023 -0.400 1.830
+ 3358 h lys 345 27.876 -51.335 6.071 0.250 0.800
+ 3359 ca lys 345 29.335 -52.226 7.378 0.100 2.265
+ 3360 cb lys 345 30.016 -52.761 6.113 0.000 2.235
+ 3361 cg lys 345 31.140 -53.756 6.420 0.000 2.235
+ 3362 cd lys 345 30.622 -54.977 7.181 0.000 2.235
+ 3363 ce lys 345 31.748 -55.857 7.721 0.250 2.235
+ 3364 nz lys 345 31.157 -56.995 8.437 -0.300 1.650
+ 3365 hz1 lys 345 30.773 -57.673 7.747 0.350 0.600
+ 3366 hz2 lys 345 30.391 -56.651 9.051 0.350 0.600
+ 3367 hz3 lys 345 31.884 -57.463 9.015 0.350 0.600
+ 3368 c lys 345 30.284 -51.374 8.213 0.600 1.870
+ 3369 o lys 345 31.013 -51.861 9.070 -0.550 1.550 1.000
+ 3370 n glu 346 30.195 -50.058 7.944 -0.400 1.830
+ 3371 h glu 346 29.580 -49.743 7.221 0.250 0.800
+ 3372 ca glu 346 30.917 -49.086 8.767 0.100 2.265
+ 3373 cb glu 346 30.847 -47.688 8.141 0.000 2.235
+ 3374 cg glu 346 31.764 -47.429 6.932 0.000 2.235
+ 3375 cd glu 346 31.286 -48.042 5.619 0.140 1.870
+ 3376 oe1 glu 346 30.159 -48.526 5.536 -0.570 1.660
+ 3377 oe2 glu 346 32.061 -48.021 4.664 -0.570 1.660
+ 3378 c glu 346 30.411 -49.025 10.198 0.600 1.870
+ 3379 o glu 346 31.169 -48.867 11.146 -0.550 1.550 -1.000
+ 3380 n phe 347 29.077 -49.177 10.302 -0.400 1.830
+ 3381 h phe 347 28.517 -49.307 9.482 0.250 0.800
+ 3382 ca phe 347 28.473 -49.165 11.634 0.100 2.265
+ 3383 cb phe 347 27.392 -48.082 11.714 0.000 2.235
+ 3384 cg phe 347 28.004 -46.708 11.542 0.000 2.040
+ 3385 cd1 phe 347 27.858 -46.030 10.311 0.000 1.990
+ 3386 cd2 phe 347 28.709 -46.124 12.617 0.000 1.990
+ 3387 ce1 phe 347 28.427 -44.752 10.153 0.000 1.990
+ 3388 ce2 phe 347 29.277 -44.845 12.461 0.000 1.990
+ 3389 cz phe 347 29.130 -44.171 11.230 0.000 1.990
+ 3390 c phe 347 27.938 -50.517 12.067 0.600 1.870
+ 3391 o phe 347 26.770 -50.675 12.410 -0.550 1.550 0.000
+ 3392 n thr 348 28.866 -51.496 12.046 -0.400 1.830
+ 3393 h thr 348 29.808 -51.278 11.783 0.250 0.800
+ 3394 ca thr 348 28.492 -52.845 12.482 0.100 2.265
+ 3395 cb thr 348 29.547 -53.868 12.026 0.250 2.265
+ 3396 og1 thr 348 29.698 -53.821 10.605 -0.650 1.550
+ 3397 hg1 thr 348 29.943 -52.933 10.380 0.400 0.760
+ 3398 cg2 thr 348 29.233 -55.304 12.462 0.000 2.165
+ 3399 c thr 348 28.235 -52.945 13.982 0.600 1.870
+ 3400 o thr 348 27.215 -53.463 14.419 -0.550 1.550 0.000
+ 3401 n glu 349 29.211 -52.398 14.738 -0.400 1.830
+ 3402 h glu 349 30.000 -51.968 14.299 0.250 0.800
+ 3403 ca glu 349 29.138 -52.474 16.202 0.100 2.265
+ 3404 cb glu 349 30.529 -52.272 16.807 0.000 2.235
+ 3405 cg glu 349 31.572 -53.280 16.318 0.000 2.235
+ 3406 cd glu 349 32.924 -52.937 16.915 0.140 1.870
+ 3407 oe1 glu 349 33.532 -51.965 16.470 -0.570 1.660
+ 3408 oe2 glu 349 33.364 -53.642 17.823 -0.570 1.660
+ 3409 c glu 349 28.153 -51.542 16.896 0.600 1.870
+ 3410 o glu 349 28.076 -51.508 18.119 -0.550 1.550 -1.000
+ 3411 n phe 350 27.411 -50.781 16.067 -0.400 1.830
+ 3412 h phe 350 27.515 -50.856 15.075 0.250 0.800
+ 3413 ca phe 350 26.404 -49.896 16.648 0.150 2.265
+ 3414 cb phe 350 26.096 -48.742 15.681 0.000 2.235
+ 3415 cg phe 350 25.573 -47.548 16.447 0.000 2.040
+ 3416 cd1 phe 350 24.189 -47.427 16.701 0.000 1.990
+ 3417 cd2 phe 350 26.491 -46.579 16.905 0.000 1.990
+ 3418 ce1 phe 350 23.716 -46.332 17.448 0.000 1.990
+ 3419 ce2 phe 350 26.021 -45.480 17.647 0.000 1.990
+ 3420 cz phe 350 24.639 -45.373 17.919 0.000 1.990
+ 3421 c phe 350 25.135 -50.611 17.103 0.140 1.870
+ 3422 oct1 phe 350 24.695 -51.537 16.423 -0.570 1.660
+ 3423 oct2 phe 350 24.599 -50.246 18.147 -0.570 1.660 -1.000
+ Center of Geometry of this list of Atoms(x,y,z)
+ 30.483 -33.802 29.776
+ Total Charge of this list of Atoms
+ 1.000
+
+
+Main > print upar mol 1 end
+
+ PRINT MODULE
+ PRINTING UNIT PARAMETER INFORMATION
+ Unit First/Last Number of subunit atoms at
+ subunits subs bonds angls dihed at cog cent of subs
+
+
+Main > print geom all end
+
+ PRINT MODULE
+ PRINTING GEOMETRICAL QUANTITIES FOR ATOMS
+ GEOMETRY ANALYSIS OF ATOM LIST
+ Center of geometry of atoms at (x,y,z) : 30.483, -33.802, 29.776
+ Max distance of any atom coord from center of geom: 38.15575
+ Xmin, Xmax, Xmax-Xmin : -1.918, 59.051, 60.969
+ Ymin, Ymax, Ymax-Ymin : -61.503, -4.916, 56.587
+ Zmin, Zmax, Zmax-Zmin : -4.245, 57.875, 62.120
+ Maximum number of grid points available (per edge): 250
+ Grid unit spacing, Grid unit volume(x1000) : 0.253, 16.102
+ Grid origin (of Octant) : -1.082, -65.367, -1.789
+ Substrate exclusion radius (srad #.#): 0.000
+ Volume of molecule based on excluded volume : 41695.1
+ Effective Radius based on excluded volume : 21.511
+ DOING RADIAL ANALYSIS OF ATOM LIST
+ Distance between radial steps (rdel #.#): 1.000
+ Number of cosine theta intervals (ncos #.#): 50
+ Number of phi intervals (nphi #.#): 100
+ Minimum radius found : 1.000
+ Maximum radius found : 38.000
+ Average radius : 20.967 +/- 6.211
+ number of holes encounter stepping in r coord : 9774.
+
+
+Main >
+Main > ! FINAL on NCSA computers
+Main > elec calc mol 1 bcfl 2 grid 0.3 dime 240 240 240 maxits 500
+Elec > pdie 2 sdie 78 gcenter 28.99 -29.75 29.57 nmap 1.4 end
+ ELECTROSTATIC MODULE
+ GRID CONSTANTS
+ Grid dimensioned to (same dime) : user values
+ Grid dimensions (dime # # #) :240,240,240
+ Grid located by (gcen,gcor,cent,same orig,gori) : center specified.
+ Grid origin (range (min,max)) : -7.160 A 64.840 A
+ -65.900 A 6.100 A
+ -6.580 A 65.420 A
+ Grid spacing set to (same dime) : user values
+ Grid spacing (grid #.#) : 0.300 A
+ Do analytic potential calculation (no/analyt) : F
+ DIELECTRIC MAP DEFINITIONS
+ Use probe-accessible surface definition (newmap, & nnewmap):T F
+ Solvent probe radius: 1.40000
+ Number of surface points per atom sphere: 200
+ Utilize dielectric boundary smoothing (no/smooth) : T
+ BOUNDARY CONDITION CONSTANTS
+ Boundary condition flag (bcfl #) : 2
+ - sum of atoms as independent DH spheres
+ ENVIRONMENTAL CONSTANTS
+ Interior dielectric constant (pdie #.#) : 2.000
+ Interior permittivity :0.1146E-05 e^2ps^2/amuA^3
+ Solvent dielectric constant (sdie #.#) : 78.000
+ Solvent permittivity :0.4468E-04 e^2ps^2/amuA^3
+ Temperature (temp #.#) : 300.000 K
+ Ionic strength (ions #.#) : 0.000 mM
+ Concentration of monovalent cations (ions1p #.#) : 0.000 mM
+ Concentration of divalent cations (ions2p #.#) : 0.000 mM
+ Concentration of trivalent cations (ions3p #.#) : 0.000 mM
+ Concentration of monovalent anions (ions1n #.#) : 0.000 mM
+ Concentration of divalent anions (ions2n #.#) : 0.000 mM
+ Concentration of trivalent anions (ions3n #.#) : 0.000 mM
+ Debye-Huckel parameter : 0.000 1/A
+ ATOM SELECTION
+ Number of atoms selected (mol#...) : 3423
+ X-coordinate of the center of geometry : 30.483 A
+ Y-coordinate of the center of geometry : -33.802 A
+ Z-coordinate of the center of geometry : 29.776 A
+ Net charge of the selected atoms : 1.000 e
+ Effective radius of the selected atoms : 1.830 A
+ ITERATION VALUES
+ Maximum iterations (maxi #) : 500
+ Convergence criteria (conv #.#) :0.1000E-05
+ Linear equation solver flag (solv #) : 1
+ - incomplete Cholesky preconditioned conjugate gradient
+ PERFORMING SETUP AND CALCULATION
+ Number of surface points: 20246
+ ASSIGNMENT
+ Set the variable: area1 = 0.53006622581221E+04
+ ASSIGNMENT
+ Set the variable: area2 = 0.15573518118232E+05
+ rprobe: 1.400000
+ VDW contact surface area in srsrf: 5300.662
+ PROBE-CENTER surface area in srsrf: 15573.518
+ ITERATION SUMMARY
+ Iterations required : 1
+ Norm of the constant vector :0.4595E+04
+ Norm of the residual vector :0.4379E-02
+ Convergence achieved :0.9531E-06
+Main > print elec zenerg mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+
+
+Main > print elec energy mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic energy for selected atoms :0.159047E+06 kcal/mol
+ ASSIGNMENT
+ Set the variable: energy = 0.15904722267973E+06
+
+
+Main > print elec self mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic self energy for selected atoms :0.194951E+06 kcal/mol
+ ASSIGNMENT
+ Set the variable: self = 0.19495068448741E+06
+
+
+Main > print elec fdcoul mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic finite-difference Coulombic energy :-.339034E+05 kcal/mol
+ ASSIGNMENT
+ Set the variable: fdcoul = -.33903444213439E+05
+
+
+Main > print elec tenerg mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Summed energy terms for selected atoms :-.200002E+04 kcal/mol
+ ASSIGNMENT
+ Set the variable: tenergy = -.20000175942363E+04
+
+
+Main >
+Main > stop
+ UHBD termination
+ date/time : 28-Jan- 2 11:42:25 CST
+ total CPU seconds : 2542.992
+ total usr/sys CPU seconds : 2533.726/ 9.266
+
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/uhbd1-bin.out b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/uhbd1-bin.out
new file mode 100644
index 0000000000000000000000000000000000000000..44cfc9e05d5dee70983122c01a8e09251102888a
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/uhbd1-bin.out
@@ -0,0 +1,3708 @@
+
+
+ UNIVERSITY OF HOUSTON BROWNIAN DYNAMICS (Release experimental)
+
+ AUTHORS : Jeffry Madura
+ : Malcolm Davis
+ : Rebecca Wade
+ : Brock Luty
+ : Michael Gilson
+ : Jan Antosiewicz
+
+ date/time : 28-Jan- 2 11:42:25 CST
+
+
+ CURRENT MAXIMUM PROGRAM DIMENSIONS
+ Maximum Number of Atoms : 20000
+ Maximum Grid Size : 250^3
+ Maximum Number of Subunits : 40
+ Maximum Entries in Atomic Database : 1500
+ Maximum Equivalences in Atomic Database : 1000
+ Maximum Number of Runs : 1000
+ Maximum Number of Reaction Sites : 40
+ Maximum Number of Criteria per Reaction Site : 10
+ Maximum Number of Columns in an Atomic Database : 16
+ Maximum Number of Diffusing Units : 5
+ Maximum Number of Diffusing Subunits : 15
+ Maximum Number of Distance Constraints : 30
+ Maximum Number of Molecules : 50
+ Maximum Number of Time Step Regions : 5
+ Maximum Number of Time Steps for Correlation Func.: 11
+ Maximum Number of Bins for Dihedral Distributions : 360
+ Maximum Number of Trajectories for Analysis : 1
+ Maximum Number of Traj. Files to be Concatenated : 10
+ Maximum Number of User Variables : 1500
+ Maximum Number of Atom Neighbors : 300
+ Maximum Number of Surface Points per Atom : 5000
+ Maximum Number of S+R Surface Points : 100000
+ Maximum Number of Elements in the C{eval} Stack : 20
+ Maximum Number of Blocks for Gaussian Random #s : 1000
+ Maximum Vector length for Vector Processor : 1024
+ Maximum Number of 1-2 and 1-3 Atom Exclusions : 20
+ Maximum Number of 1-4 Interactions per Atom : 40
+ Maximum Number of Bond+Nonbond Interact. per Atom : 20
+ Maximum Number of Bonds : 6000
+ Maximum Number of Angles : 6000
+ Maximum Number of Dihedrals : 8000
+ Maximum Size of the Nonbonded List : 7000000
+
+
+Main >
+Main > read mol 1 file "./bx6_7_bin.pdb" pdb end
+
+ READ MODULE
+ READ COORDINATES
+ Molecule number : 1
+ Coordinate file :./bx6_7_bin.pdb
+ File format :free format PDB
+ REMARK MINIMIZE LIGAND
+
+ REMARK DATE: 6/28/99 10:56:46 CREATED BY USER: cwong
+
+ Atoms read : 3470
+
+
+Main > rdtop new file "./bx6_bin.top" mol 1 end
+./bx6_bin.top
+ WARNING:
+Radii have been assigned from topology file.
+ To change this, read radii after topology file
+
+Main > set radii file "/net/home/cwong/PKA/charmm.uhb" para "charmm_rmin" end
+ SET MODULE
+ Setting : radii
+ Parameter set :charmm_rmin
+ Database file :/net/home/cwong/PKA/
+ Reading of database completed :
+ Number of entries : 1459
+ Number of equivalences : 0
+ Assignments made : 3466
+Main >
+Main > print apar mol 1 end
+
+ PRINT MODULE
+ PRINTING ATOMIC PARAMETER INFORMATION
+ Atom Residue Coordinates(x,y,z) Charge Radii Net Charge
+ 1 n gln 12 38.274 -43.881 53.562 -0.350 1.830
+ 2 ht1 gln 12 37.327 -43.721 53.242 0.150 0.800
+ 3 ht2 gln 12 38.613 -43.010 53.950 0.150 0.800
+ 4 ca gln 12 39.120 -44.269 52.420 0.000 2.265
+ 5 cb gln 12 40.583 -43.936 52.727 0.000 2.235
+ 6 cg gln 12 41.493 -43.882 51.497 0.000 2.235
+ 7 cd gln 12 42.809 -43.252 51.896 0.550 1.870
+ 8 oe1 gln 12 43.436 -43.610 52.888 -0.550 1.550
+ 9 ne2 gln 12 43.188 -42.263 51.070 -0.600 1.830
+ 10 he21 gln 12 42.644 -42.019 50.267 0.300 0.800
+ 11 he22 gln 12 44.022 -41.744 51.254 0.300 0.800
+ 12 c gln 12 38.910 -45.716 51.997 0.600 1.870
+ 13 o gln 12 38.985 -46.073 50.827 -0.550 1.550 0.000
+ 14 n glu 13 38.590 -46.532 53.020 -0.400 1.830
+ 15 h glu 13 38.578 -46.166 53.949 0.250 0.800
+ 16 ca glu 13 38.216 -47.922 52.767 0.100 2.265
+ 17 cb glu 13 38.141 -48.648 54.111 0.000 2.235
+ 18 cg glu 13 37.910 -50.161 54.040 0.000 2.235
+ 19 cd glu 13 38.137 -50.763 55.410 0.140 1.870
+ 20 oe1 glu 13 37.206 -50.764 56.215 -0.570 1.660
+ 21 oe2 glu 13 39.246 -51.226 55.665 -0.570 1.660
+ 22 c glu 13 36.946 -48.070 51.944 0.600 1.870
+ 23 o glu 13 36.805 -48.955 51.109 -0.550 1.550 -1.000
+ 24 n ser 14 36.038 -47.110 52.202 -0.400 1.830
+ 25 h ser 14 36.224 -46.435 52.916 0.250 0.800
+ 26 ca ser 14 34.780 -47.062 51.460 0.100 2.265
+ 27 cb ser 14 33.863 -46.003 52.076 0.250 2.235
+ 28 og ser 14 33.817 -46.177 53.495 -0.650 1.550
+ 29 hg ser 14 33.586 -47.083 53.646 0.400 0.760
+ 30 c ser 14 34.933 -46.815 49.969 0.600 1.870
+ 31 o ser 14 34.298 -47.458 49.142 -0.550 1.550 0.000
+ 32 n val 15 35.822 -45.843 49.667 -0.400 1.830
+ 33 h val 15 36.358 -45.409 50.391 0.250 0.800
+ 34 ca val 15 35.978 -45.449 48.265 0.100 2.265
+ 35 cb val 15 36.507 -44.002 48.166 0.000 2.265
+ 36 cg1 val 15 37.969 -43.865 48.606 0.000 2.165
+ 37 cg2 val 15 36.249 -43.397 46.781 0.000 2.165
+ 38 c val 15 36.761 -46.420 47.385 0.600 1.870
+ 39 o val 15 36.531 -46.525 46.186 -0.550 1.550 0.000
+ 40 n lys 16 37.683 -47.156 48.045 -0.400 1.830
+ 41 h lys 16 37.823 -47.049 49.031 0.250 0.800
+ 42 ca lys 16 38.434 -48.146 47.267 0.100 2.265
+ 43 cb lys 16 39.704 -48.580 48.015 0.000 2.235
+ 44 cg lys 16 39.446 -49.441 49.255 0.000 2.235
+ 45 cd lys 16 40.691 -49.808 50.057 0.000 2.235
+ 46 ce lys 16 40.325 -50.719 51.229 0.250 2.235
+ 47 nz lys 16 41.476 -50.882 52.125 -0.300 1.650
+ 48 hz1 lys 16 41.792 -49.942 52.438 0.350 0.600
+ 49 hz2 lys 16 42.250 -51.355 51.617 0.350 0.600
+ 50 hz3 lys 16 41.188 -51.451 52.949 0.350 0.600
+ 51 c lys 16 37.611 -49.341 46.799 0.600 1.870
+ 52 o lys 16 37.905 -49.970 45.791 -0.550 1.550 1.000
+ 53 n glu 17 36.541 -49.603 47.581 -0.400 1.830
+ 54 h glu 17 36.354 -49.052 48.395 0.250 0.800
+ 55 ca glu 17 35.613 -50.657 47.178 0.100 2.265
+ 56 cb glu 17 35.012 -51.329 48.414 0.000 2.235
+ 57 cg glu 17 36.087 -52.041 49.243 0.000 2.235
+ 58 cd glu 17 35.478 -52.700 50.466 0.140 1.870
+ 59 oe1 glu 17 34.571 -53.516 50.308 -0.570 1.660
+ 60 oe2 glu 17 35.918 -52.398 51.572 -0.570 1.660
+ 61 c glu 17 34.532 -50.184 46.223 0.600 1.870
+ 62 o glu 17 34.029 -50.935 45.395 -0.550 1.550 -1.000
+ 63 n phe 18 34.226 -48.875 46.359 -0.400 1.830
+ 64 h phe 18 34.646 -48.341 47.094 0.250 0.800
+ 65 ca phe 18 33.290 -48.240 45.431 0.100 2.265
+ 66 cb phe 18 32.976 -46.812 45.915 0.000 2.235
+ 67 cg phe 18 32.033 -46.098 44.968 0.000 2.040
+ 68 cd1 phe 18 30.731 -46.605 44.757 0.000 1.990
+ 69 cd2 phe 18 32.487 -44.944 44.293 0.000 1.990
+ 70 ce1 phe 18 29.885 -45.967 43.830 0.000 1.990
+ 71 ce2 phe 18 31.640 -44.304 43.367 0.000 1.990
+ 72 cz phe 18 30.353 -44.832 43.135 0.000 1.990
+ 73 c phe 18 33.780 -48.243 43.993 0.600 1.870
+ 74 o phe 18 33.075 -48.631 43.071 -0.550 1.550 0.000
+ 75 n leu 19 35.040 -47.789 43.858 -0.400 1.830
+ 76 h leu 19 35.574 -47.554 44.670 0.250 0.800
+ 77 ca leu 19 35.610 -47.695 42.515 0.100 2.265
+ 78 cb leu 19 36.731 -46.657 42.487 0.000 2.235
+ 79 cg leu 19 36.209 -45.238 42.725 0.000 2.265
+ 80 cd1 leu 19 37.342 -44.215 42.799 0.000 2.165
+ 81 cd2 leu 19 35.168 -44.833 41.678 0.000 2.165
+ 82 c leu 19 36.055 -49.016 41.916 0.600 1.870
+ 83 o leu 19 36.155 -49.162 40.704 -0.550 1.550 0.000
+ 84 n ala 20 36.271 -49.983 42.837 -0.400 1.830
+ 85 h ala 20 36.213 -49.766 43.812 0.250 0.800
+ 86 ca ala 20 36.536 -51.354 42.405 0.100 2.265
+ 87 cb ala 20 36.913 -52.230 43.604 0.000 2.165
+ 88 c ala 20 35.372 -51.990 41.665 0.600 1.870
+ 89 o ala 20 35.503 -52.407 40.521 -0.550 1.550 0.000
+ 90 n lys 21 34.219 -52.012 42.365 -0.400 1.830
+ 91 h lys 21 34.193 -51.642 43.294 0.250 0.800
+ 92 ca lys 21 33.015 -52.576 41.748 0.100 2.265
+ 93 cb lys 21 31.937 -52.807 42.804 0.000 2.235
+ 94 cg lys 21 32.336 -53.894 43.802 0.000 2.235
+ 95 cd lys 21 31.297 -54.079 44.905 0.000 2.235
+ 96 ce lys 21 31.687 -55.165 45.908 0.250 2.235
+ 97 nz lys 21 30.657 -55.246 46.952 -0.300 1.650
+ 98 hz1 lys 21 30.993 -55.851 47.728 0.350 0.600
+ 99 hz2 lys 21 29.781 -55.644 46.558 0.350 0.600
+ 100 hz3 lys 21 30.472 -54.288 47.313 0.350 0.600
+ 101 c lys 21 32.460 -51.778 40.586 0.600 1.870
+ 102 o lys 21 31.886 -52.323 39.652 -0.550 1.550 1.000
+ 103 n ala 22 32.698 -50.455 40.673 -0.400 1.830
+ 104 h ala 22 33.123 -50.087 41.500 0.250 0.800
+ 105 ca ala 22 32.327 -49.581 39.560 0.100 2.265
+ 106 cb ala 22 32.595 -48.124 39.932 0.000 2.165
+ 107 c ala 22 33.056 -49.897 38.264 0.600 1.870
+ 108 o ala 22 32.492 -49.849 37.177 -0.550 1.550 0.000
+ 109 n lys 23 34.343 -50.259 38.446 -0.400 1.830
+ 110 h lys 23 34.744 -50.246 39.364 0.250 0.800
+ 111 ca lys 23 35.127 -50.695 37.292 0.100 2.265
+ 112 cb lys 23 36.621 -50.609 37.606 0.000 2.235
+ 113 cg lys 23 37.477 -50.337 36.368 0.000 2.235
+ 114 cd lys 23 38.971 -50.345 36.688 0.000 2.235
+ 115 ce lys 23 39.817 -49.901 35.496 0.250 2.235
+ 116 nz lys 23 41.245 -50.009 35.826 -0.300 1.650
+ 117 hz1 lys 23 41.448 -49.494 36.707 0.350 0.600
+ 118 hz2 lys 23 41.804 -49.595 35.049 0.350 0.600
+ 119 hz3 lys 23 41.489 -51.013 35.946 0.350 0.600
+ 120 c lys 23 34.761 -52.074 36.764 0.600 1.870
+ 121 o lys 23 34.895 -52.361 35.582 -0.550 1.550 1.000
+ 122 n glu 24 34.262 -52.912 37.700 -0.400 1.830
+ 123 h glu 24 34.162 -52.599 38.646 0.250 0.800
+ 124 ca glu 24 33.800 -54.243 37.293 0.100 2.265
+ 125 cb glu 24 33.534 -55.122 38.519 0.000 2.235
+ 126 cg glu 24 34.794 -55.422 39.338 0.000 2.235
+ 127 cd glu 24 34.452 -56.318 40.514 0.140 1.870
+ 128 oe1 glu 24 34.285 -57.518 40.309 -0.570 1.660
+ 129 oe2 glu 24 34.359 -55.814 41.632 -0.570 1.660
+ 130 c glu 24 32.582 -54.216 36.382 0.600 1.870
+ 131 o glu 24 32.455 -54.990 35.441 -0.550 1.550 -1.000
+ 132 n asp 25 31.698 -53.249 36.692 -0.400 1.830
+ 133 h asp 25 31.867 -52.643 37.469 0.250 0.800
+ 134 ca asp 25 30.512 -53.078 35.853 0.100 2.265
+ 135 cb asp 25 29.430 -52.287 36.596 0.000 2.235
+ 136 cg asp 25 28.870 -53.038 37.799 0.140 1.870
+ 137 od1 asp 25 29.168 -54.222 37.972 -0.570 1.660
+ 138 od2 asp 25 28.128 -52.423 38.564 -0.570 1.660
+ 139 c asp 25 30.804 -52.422 34.520 0.600 1.870
+ 140 o asp 25 30.239 -52.769 33.489 -0.550 1.550 -1.000
+ 141 n phe 26 31.757 -51.472 34.598 -0.400 1.830
+ 142 h phe 26 32.133 -51.242 35.496 0.250 0.800
+ 143 ca phe 26 32.240 -50.791 33.397 0.100 2.265
+ 144 cb phe 26 33.311 -49.769 33.799 0.000 2.235
+ 145 cg phe 26 33.878 -49.025 32.608 0.000 2.040
+ 146 cd1 phe 26 33.056 -48.132 31.886 0.000 1.990
+ 147 cd2 phe 26 35.228 -49.230 32.249 0.000 1.990
+ 148 ce1 phe 26 33.595 -47.425 30.793 0.000 1.990
+ 149 ce2 phe 26 35.767 -48.526 31.156 0.000 1.990
+ 150 cz phe 26 34.947 -47.626 30.443 0.000 1.990
+ 151 c phe 26 32.767 -51.742 32.339 0.600 1.870
+ 152 o phe 26 32.348 -51.718 31.190 -0.550 1.550 0.000
+ 153 n leu 27 33.702 -52.589 32.811 -0.400 1.830
+ 154 h leu 27 33.942 -52.555 33.781 0.250 0.800
+ 155 ca leu 27 34.370 -53.541 31.925 0.100 2.265
+ 156 cb leu 27 35.554 -54.187 32.647 0.000 2.235
+ 157 cg leu 27 36.644 -53.167 33.002 0.000 2.265
+ 158 cd1 leu 27 37.730 -53.763 33.898 0.000 2.165
+ 159 cd2 leu 27 37.233 -52.506 31.757 0.000 2.165
+ 160 c leu 27 33.459 -54.590 31.323 0.600 1.870
+ 161 o leu 27 33.648 -55.030 30.200 -0.550 1.550 0.000
+ 162 n lys 28 32.432 -54.934 32.119 -0.400 1.830
+ 163 h lys 28 32.351 -54.517 33.026 0.250 0.800
+ 164 ca lys 28 31.438 -55.909 31.678 0.100 2.265
+ 165 cb lys 28 30.550 -56.176 32.882 0.000 2.235
+ 166 cg lys 28 29.969 -57.578 33.040 0.000 2.235
+ 167 cd lys 28 29.380 -57.683 34.449 0.000 2.235
+ 168 ce lys 28 30.467 -57.502 35.517 0.250 2.235
+ 169 nz lys 28 29.857 -57.124 36.799 -0.300 1.650
+ 170 hz1 lys 28 29.029 -57.727 36.972 0.350 0.600
+ 171 hz2 lys 28 29.565 -56.125 36.758 0.350 0.600
+ 172 hz3 lys 28 30.546 -57.245 37.570 0.350 0.600
+ 173 c lys 28 30.635 -55.468 30.464 0.600 1.870
+ 174 o lys 28 30.490 -56.183 29.479 -0.550 1.550 1.000
+ 175 n lys 29 30.149 -54.215 30.592 -0.400 1.830
+ 176 h lys 29 30.335 -53.698 31.427 0.250 0.800
+ 177 ca lys 29 29.434 -53.586 29.480 0.100 2.265
+ 178 cb lys 29 28.668 -52.349 29.952 0.000 2.235
+ 179 cg lys 29 27.795 -52.524 31.197 0.000 2.235
+ 180 cd lys 29 26.541 -53.368 30.980 0.000 2.235
+ 181 ce lys 29 25.734 -53.483 32.276 0.250 2.235
+ 182 nz lys 29 24.479 -54.207 32.028 -0.300 1.650
+ 183 hz1 lys 29 24.683 -55.093 31.525 0.350 0.600
+ 184 hz2 lys 29 23.847 -53.617 31.450 0.350 0.600
+ 185 hz3 lys 29 24.015 -54.419 32.935 0.350 0.600
+ 186 c lys 29 30.336 -53.182 28.325 0.600 1.870
+ 187 o lys 29 29.911 -53.084 27.183 -0.550 1.550 1.000
+ 188 n trp 30 31.615 -52.957 28.688 -0.400 1.830
+ 189 h trp 30 31.874 -53.040 29.651 0.250 0.800
+ 190 ca trp 30 32.634 -52.616 27.695 0.100 2.265
+ 191 cb trp 30 33.894 -52.157 28.433 0.000 2.235
+ 192 cg trp 30 34.859 -51.413 27.542 -0.030 2.040
+ 193 cd2 trp 30 34.803 -50.029 27.137 0.100 2.040
+ 194 ce2 trp 30 35.965 -49.776 26.334 -0.040 2.040
+ 195 ce3 trp 30 33.880 -48.993 27.388 -0.030 1.990
+ 196 cd1 trp 30 36.035 -51.919 26.965 0.060 2.100
+ 197 ne1 trp 30 36.689 -50.960 26.257 -0.360 1.720
+ 198 he1 trp 30 37.535 -51.081 25.777 0.300 0.800
+ 199 cz2 trp 30 36.182 -48.489 25.797 0.000 1.990
+ 200 cz3 trp 30 34.107 -47.711 26.845 0.000 1.990
+ 201 ch2 trp 30 35.250 -47.459 26.053 0.000 1.990
+ 202 c trp 30 32.926 -53.753 26.732 0.600 1.870
+ 203 o trp 30 33.001 -53.562 25.526 -0.550 1.550 0.000
+ 204 n glu 31 33.058 -54.954 27.332 -0.400 1.830
+ 205 h glu 31 32.925 -55.026 28.322 0.250 0.800
+ 206 ca glu 31 33.310 -56.152 26.531 0.100 2.265
+ 207 cb glu 31 33.658 -57.330 27.439 0.000 2.235
+ 208 cg glu 31 34.970 -57.161 28.210 0.000 2.235
+ 209 cd glu 31 35.071 -58.256 29.255 0.140 1.870
+ 210 oe1 glu 31 34.564 -58.057 30.357 -0.570 1.660
+ 211 oe2 glu 31 35.656 -59.299 28.963 -0.570 1.660
+ 212 c glu 31 32.142 -56.518 25.642 0.600 1.870
+ 213 o glu 31 32.283 -56.748 24.447 -0.550 1.550 -1.000
+ 214 n thr 32 30.965 -56.530 26.295 -0.400 1.830
+ 215 h thr 32 30.928 -56.369 27.283 0.250 0.800
+ 216 ca thr 32 29.747 -56.809 25.536 0.100 2.265
+ 217 cb thr 32 29.175 -58.179 25.917 0.250 2.265
+ 218 og1 thr 32 28.963 -58.259 27.332 -0.650 1.550
+ 219 hg1 thr 32 29.814 -58.155 27.736 0.400 0.760
+ 220 cg2 thr 32 30.049 -59.338 25.431 0.000 2.165
+ 221 c thr 32 28.679 -55.732 25.677 0.600 1.870
+ 222 o thr 32 27.767 -55.838 26.493 -0.550 1.550 0.000
+ 223 n pro 33 28.810 -54.673 24.829 -0.250 1.830
+ 224 cd pro 33 29.899 -54.378 23.905 0.100 2.235
+ 225 ca pro 33 27.761 -53.649 24.789 0.100 2.265
+ 226 cb pro 33 28.385 -52.523 23.948 0.000 2.235
+ 227 cg pro 33 29.871 -52.860 23.833 0.000 2.235
+ 228 c pro 33 26.484 -54.167 24.154 0.600 1.870
+ 229 o pro 33 26.493 -55.109 23.369 -0.550 1.550 0.000
+ 230 n ser 34 25.381 -53.481 24.510 -0.400 1.830
+ 231 h ser 34 25.443 -52.721 25.160 0.250 0.800
+ 232 ca ser 34 24.151 -53.775 23.772 0.100 2.265
+ 233 cb ser 34 22.922 -53.301 24.558 0.250 2.235
+ 234 og ser 34 21.721 -53.765 23.927 -0.650 1.550
+ 235 hg ser 34 21.700 -53.387 23.058 0.400 0.760
+ 236 c ser 34 24.173 -53.157 22.386 0.600 1.870
+ 237 o ser 34 24.775 -52.112 22.167 -0.550 1.550 0.000
+ 238 n gln 35 23.499 -53.859 21.455 -0.400 1.830
+ 239 h gln 35 23.009 -54.698 21.692 0.250 0.800
+ 240 ca gln 35 23.454 -53.306 20.102 0.100 2.265
+ 241 cb gln 35 23.508 -54.432 19.055 0.000 2.235
+ 242 cg gln 35 24.663 -55.424 19.227 0.000 2.235
+ 243 cd gln 35 25.993 -54.744 18.988 0.550 1.870
+ 244 oe1 gln 35 26.229 -54.120 17.960 -0.550 1.550
+ 245 ne2 gln 35 26.863 -54.920 19.997 -0.600 1.830
+ 246 he21 gln 35 26.611 -55.454 20.806 0.300 0.800
+ 247 he22 gln 35 27.777 -54.520 19.943 0.300 0.800
+ 248 c gln 35 22.257 -52.387 19.906 0.600 1.870
+ 249 o gln 35 22.343 -51.178 20.092 -0.550 1.550 0.000
+ 250 n asn 36 21.125 -53.031 19.554 -0.400 1.830
+ 251 h asn 36 21.086 -54.026 19.459 0.250 0.800
+ 252 ca asn 36 19.899 -52.255 19.395 0.100 2.265
+ 253 cb asn 36 19.310 -52.431 17.989 0.000 2.235
+ 254 cg asn 36 20.167 -51.783 16.914 0.550 1.870
+ 255 od1 asn 36 21.212 -51.191 17.156 -0.550 1.550
+ 256 nd2 asn 36 19.647 -51.919 15.684 -0.600 1.830
+ 257 hd21 asn 36 18.788 -52.414 15.550 0.300 0.800
+ 258 hd22 asn 36 20.114 -51.532 14.889 0.300 0.800
+ 259 c asn 36 18.869 -52.655 20.428 0.600 1.870
+ 260 o asn 36 18.805 -53.802 20.855 -0.550 1.550 0.000
+ 261 n thr 37 18.056 -51.648 20.797 -0.400 1.830
+ 262 h thr 37 18.262 -50.718 20.489 0.250 0.800
+ 263 ca thr 37 16.966 -51.944 21.731 0.100 2.265
+ 264 cb thr 37 17.477 -51.845 23.183 0.250 2.265
+ 265 og1 thr 37 16.488 -52.304 24.108 -0.650 1.550
+ 266 hg1 thr 37 15.716 -51.768 23.974 0.400 0.760
+ 267 cg2 thr 37 17.965 -50.444 23.550 0.000 2.165
+ 268 c thr 37 15.685 -51.136 21.509 0.600 1.870
+ 269 o thr 37 14.766 -51.154 22.319 -0.550 1.550 0.000
+ 270 n ala 38 15.671 -50.430 20.358 -0.400 1.830
+ 271 h ala 38 16.449 -50.451 19.734 0.250 0.800
+ 272 ca ala 38 14.498 -49.621 20.033 0.100 2.265
+ 273 cb ala 38 14.556 -48.269 20.749 0.000 2.165
+ 274 c ala 38 14.368 -49.381 18.545 0.600 1.870
+ 275 o ala 38 15.218 -49.771 17.757 -0.550 1.550 0.000
+ 276 n gln 39 13.247 -48.719 18.199 -0.400 1.830
+ 277 h gln 39 12.587 -48.448 18.900 0.250 0.800
+ 278 ca gln 39 13.017 -48.361 16.800 0.100 2.265
+ 279 cb gln 39 11.957 -49.276 16.184 0.000 2.235
+ 280 cg gln 39 12.471 -50.706 15.991 0.000 2.235
+ 281 cd gln 39 11.347 -51.599 15.513 0.550 1.870
+ 282 oe1 gln 39 10.736 -52.340 16.276 -0.550 1.550
+ 283 ne2 gln 39 11.106 -51.502 14.196 -0.600 1.830
+ 284 he21 gln 39 11.650 -50.882 13.631 0.300 0.800
+ 285 he22 gln 39 10.385 -52.048 13.770 0.300 0.800
+ 286 c gln 39 12.647 -46.897 16.653 0.600 1.870
+ 287 o gln 39 12.389 -46.202 17.628 -0.550 1.550 0.000
+ 288 n leu 40 12.668 -46.454 15.379 -0.400 1.830
+ 289 h leu 40 12.823 -47.097 14.629 0.250 0.800
+ 290 ca leu 40 12.552 -45.016 15.132 0.100 2.265
+ 291 cb leu 40 13.079 -44.700 13.721 0.000 2.235
+ 292 cg leu 40 13.454 -43.237 13.428 0.000 2.265
+ 293 cd1 leu 40 12.311 -42.456 12.778 0.000 2.165
+ 294 cd2 leu 40 14.052 -42.524 14.646 0.000 2.165
+ 295 c leu 40 11.187 -44.408 15.425 0.600 1.870
+ 296 o leu 40 11.077 -43.385 16.092 -0.550 1.550 0.000
+ 297 n asp 41 10.143 -45.100 14.927 -0.400 1.830
+ 298 h asp 41 10.274 -45.929 14.384 0.250 0.800
+ 299 ca asp 41 8.820 -44.599 15.292 0.100 2.265
+ 300 cb asp 41 7.891 -44.449 14.087 0.000 2.235
+ 301 cg asp 41 7.834 -42.983 13.720 0.140 1.870
+ 302 od1 asp 41 7.070 -42.248 14.344 -0.570 1.660
+ 303 od2 asp 41 8.570 -42.579 12.821 -0.570 1.660
+ 304 c asp 41 8.126 -45.297 16.441 0.600 1.870
+ 305 o asp 41 6.916 -45.485 16.453 -0.550 1.550 -1.000
+ 306 n gln 42 8.967 -45.592 17.453 -0.400 1.830
+ 307 h gln 42 9.956 -45.517 17.323 0.250 0.800
+ 308 ca gln 42 8.398 -45.692 18.796 0.100 2.265
+ 309 cb gln 42 9.248 -46.616 19.662 0.000 2.235
+ 310 cg gln 42 9.383 -48.035 19.114 0.000 2.235
+ 311 cd gln 42 10.209 -48.842 20.087 0.550 1.870
+ 312 oe1 gln 42 11.294 -48.450 20.504 -0.550 1.550
+ 313 ne2 gln 42 9.624 -49.990 20.460 -0.600 1.830
+ 314 he21 gln 42 8.754 -50.288 20.065 0.300 0.800
+ 315 he22 gln 42 10.060 -50.559 21.156 0.300 0.800
+ 316 c gln 42 8.284 -44.330 19.470 0.600 1.870
+ 317 o gln 42 7.898 -44.218 20.625 -0.550 1.550 0.000
+ 318 n phe 43 8.654 -43.296 18.681 -0.400 1.830
+ 319 h phe 43 8.963 -43.444 17.743 0.250 0.800
+ 320 ca phe 43 8.696 -41.945 19.222 0.100 2.265
+ 321 cb phe 43 10.149 -41.489 19.404 0.000 2.235
+ 322 cg phe 43 10.928 -42.465 20.257 0.000 2.040
+ 323 cd1 phe 43 10.815 -42.402 21.663 0.000 1.990
+ 324 cd2 phe 43 11.753 -43.428 19.631 0.000 1.990
+ 325 ce1 phe 43 11.530 -43.321 22.456 0.000 1.990
+ 326 ce2 phe 43 12.469 -44.347 20.424 0.000 1.990
+ 327 cz phe 43 12.346 -44.285 21.828 0.000 1.990
+ 328 c phe 43 7.985 -40.954 18.326 0.600 1.870
+ 329 o phe 43 8.059 -41.019 17.104 -0.550 1.550 0.000
+ 330 n asp 44 7.303 -40.017 19.009 -0.400 1.830
+ 331 h asp 44 7.265 -40.078 20.005 0.250 0.800
+ 332 ca asp 44 6.799 -38.824 18.332 0.100 2.265
+ 333 cb asp 44 5.416 -38.419 18.855 0.000 2.235
+ 334 cg asp 44 4.370 -39.454 18.485 0.140 1.870
+ 335 od1 asp 44 4.172 -39.693 17.296 -0.570 1.660
+ 336 od2 asp 44 3.758 -40.016 19.392 -0.570 1.660
+ 337 c asp 44 7.768 -37.682 18.535 0.600 1.870
+ 338 o asp 44 8.198 -37.385 19.643 -0.550 1.550 -1.000
+ 339 n arg 45 8.131 -37.080 17.393 -0.400 1.830
+ 340 h arg 45 7.661 -37.283 16.534 0.250 0.800
+ 341 ca arg 45 9.263 -36.161 17.447 0.100 2.265
+ 342 cb arg 45 10.185 -36.472 16.267 0.000 2.235
+ 343 cg arg 45 10.668 -37.926 16.362 0.000 2.235
+ 344 cd arg 45 11.440 -38.443 15.150 0.100 2.235
+ 345 ne arg 45 10.588 -38.512 13.960 -0.400 1.830
+ 346 he arg 45 10.542 -37.727 13.343 0.300 0.800
+ 347 cz arg 45 9.861 -39.624 13.708 0.500 1.870
+ 348 nh1 arg 45 9.847 -40.649 14.562 -0.450 1.830
+ 349 hh11 arg 45 10.373 -40.628 15.411 0.350 0.600
+ 350 hh12 arg 45 9.294 -41.456 14.343 0.350 0.600
+ 351 nh2 arg 45 9.148 -39.698 12.586 -0.450 1.830
+ 352 hh21 arg 45 9.139 -38.936 11.938 0.350 0.600
+ 353 hh22 arg 45 8.616 -40.525 12.385 0.350 0.600
+ 354 c arg 45 8.850 -34.706 17.540 0.600 1.870
+ 355 o arg 45 8.020 -34.223 16.780 -0.550 1.550 1.000
+ 356 n ile 46 9.437 -34.053 18.563 -0.400 1.830
+ 357 h ile 46 10.187 -34.475 19.071 0.250 0.800
+ 358 ca ile 46 8.879 -32.767 18.980 0.100 2.265
+ 359 cb ile 46 8.536 -32.785 20.485 0.000 2.265
+ 360 cg2 ile 46 7.701 -31.552 20.857 0.000 2.165
+ 361 cg1 ile 46 7.798 -34.070 20.876 0.000 2.235
+ 362 cd1 ile 46 7.613 -34.229 22.385 0.000 2.165
+ 363 c ile 46 9.722 -31.550 18.613 0.600 1.870
+ 364 o ile 46 9.371 -30.811 17.702 -0.550 1.550 0.000
+ 365 n lys 47 10.825 -31.355 19.370 -0.400 1.830
+ 366 h lys 47 11.081 -32.015 20.077 0.250 0.800
+ 367 ca lys 47 11.553 -30.091 19.218 0.100 2.265
+ 368 cb lys 47 10.998 -29.039 20.194 0.000 2.235
+ 369 cg lys 47 11.763 -27.709 20.174 0.000 2.235
+ 370 cd lys 47 11.201 -26.623 21.087 0.000 2.235
+ 371 ce lys 47 12.063 -25.356 21.083 0.250 2.235
+ 372 nz lys 47 12.177 -24.814 19.718 -0.300 1.650
+ 373 hz1 lys 47 11.246 -24.816 19.255 0.350 0.600
+ 374 hz2 lys 47 12.836 -25.399 19.163 0.350 0.600
+ 375 hz3 lys 47 12.531 -23.837 19.772 0.350 0.600
+ 376 c lys 47 13.048 -30.241 19.410 0.600 1.870
+ 377 o lys 47 13.496 -30.794 20.402 -0.550 1.550 1.000
+ 378 n thr 48 13.806 -29.696 18.437 -0.400 1.830
+ 379 h thr 48 13.376 -29.238 17.657 0.250 0.800
+ 380 ca thr 48 15.261 -29.736 18.584 0.100 2.265
+ 381 cb thr 48 15.934 -29.284 17.284 0.250 2.265
+ 382 og1 thr 48 15.443 -30.064 16.189 -0.650 1.550
+ 383 hg1 thr 48 15.500 -30.974 16.454 0.400 0.760
+ 384 cg2 thr 48 17.459 -29.384 17.349 0.000 2.165
+ 385 c thr 48 15.797 -28.967 19.784 0.600 1.870
+ 386 o thr 48 15.646 -27.758 19.912 -0.550 1.550 0.000
+ 387 n leu 49 16.433 -29.773 20.656 -0.400 1.830
+ 388 h leu 49 16.496 -30.747 20.439 0.250 0.800
+ 389 ca leu 49 17.089 -29.258 21.860 0.100 2.265
+ 390 cb leu 49 17.374 -30.401 22.833 0.000 2.235
+ 391 cg leu 49 16.136 -31.181 23.255 0.000 2.265
+ 392 cd1 leu 49 16.515 -32.447 24.018 0.000 2.165
+ 393 cd2 leu 49 15.153 -30.303 24.023 0.000 2.165
+ 394 c leu 49 18.395 -28.540 21.592 0.600 1.870
+ 395 o leu 49 18.717 -27.537 22.214 -0.550 1.550 0.000
+ 396 n gly 50 19.131 -29.130 20.631 -0.400 1.830
+ 397 h gly 50 18.788 -29.959 20.187 0.250 0.800
+ 398 ca gly 50 20.449 -28.602 20.287 0.100 2.235
+ 399 c gly 50 20.958 -29.211 18.999 0.600 1.870
+ 400 o gly 50 20.478 -30.247 18.559 -0.550 1.550 0.000
+ 401 n thr 51 21.948 -28.516 18.407 -0.400 1.830
+ 402 h thr 51 22.288 -27.666 18.809 0.250 0.800
+ 403 ca thr 51 22.504 -29.037 17.155 0.100 2.265
+ 404 cb thr 51 22.263 -28.048 16.010 0.250 2.265
+ 405 og1 thr 51 22.816 -26.769 16.339 -0.650 1.550
+ 406 hg1 thr 51 23.732 -26.913 16.536 0.400 0.760
+ 407 cg2 thr 51 20.780 -27.915 15.648 0.000 2.165
+ 408 c thr 51 23.977 -29.404 17.239 0.600 1.870
+ 409 o thr 51 24.667 -29.090 18.202 -0.550 1.550 0.000
+ 410 n gly 52 24.418 -30.074 16.154 -0.400 1.830
+ 411 h gly 52 23.753 -30.349 15.461 0.250 0.800
+ 412 ca gly 52 25.824 -30.445 15.984 0.100 2.235
+ 413 c gly 52 26.218 -30.540 14.519 0.600 1.870
+ 414 o gly 52 25.415 -30.328 13.616 -0.550 1.550 0.000
+ 415 n ser 53 27.511 -30.863 14.320 -0.400 1.830
+ 416 h ser 53 28.104 -31.114 15.085 0.250 0.800
+ 417 ca ser 53 28.015 -30.888 12.945 0.100 2.265
+ 418 cb ser 53 29.558 -30.884 12.929 0.250 2.235
+ 419 og ser 53 30.115 -32.181 13.201 -0.650 1.550
+ 420 hg ser 53 30.343 -32.235 14.124 0.400 0.760
+ 421 c ser 53 27.420 -31.974 12.051 0.600 1.870
+ 422 o ser 53 27.203 -31.777 10.859 -0.550 1.550 0.000
+ 423 n phe 54 27.143 -33.122 12.709 -0.400 1.830
+ 424 h phe 54 27.332 -33.202 13.688 0.250 0.800
+ 425 ca phe 54 26.482 -34.213 12.001 0.100 2.265
+ 426 cb phe 54 27.480 -35.292 11.539 0.000 2.235
+ 427 cg phe 54 28.420 -35.797 12.613 0.000 2.040
+ 428 cd1 phe 54 29.668 -35.160 12.789 0.000 1.990
+ 429 cd2 phe 54 28.055 -36.917 13.389 0.000 1.990
+ 430 ce1 phe 54 30.579 -35.675 13.729 0.000 1.990
+ 431 ce2 phe 54 28.970 -37.438 14.324 0.000 1.990
+ 432 cz phe 54 30.229 -36.822 14.472 0.000 1.990
+ 433 c phe 54 25.274 -34.763 12.734 0.600 1.870
+ 434 o phe 54 25.129 -35.954 12.988 -0.550 1.550 0.000
+ 435 n gly 55 24.392 -33.795 13.034 -0.400 1.830
+ 436 h gly 55 24.597 -32.838 12.822 0.250 0.800
+ 437 ca gly 55 23.086 -34.173 13.553 0.100 2.235
+ 438 c gly 55 22.566 -33.222 14.606 0.600 1.870
+ 439 o gly 55 22.970 -32.068 14.687 -0.550 1.550 0.000
+ 440 n arg 56 21.634 -33.776 15.404 -0.400 1.830
+ 441 h arg 56 21.363 -34.729 15.255 0.250 0.800
+ 442 ca arg 56 20.960 -32.967 16.420 0.100 2.265
+ 443 cb arg 56 19.874 -32.092 15.768 0.000 2.235
+ 444 cg arg 56 18.848 -32.869 14.934 0.000 2.235
+ 445 cd arg 56 17.806 -31.979 14.249 0.100 2.235
+ 446 ne arg 56 18.408 -31.112 13.234 -0.400 1.830
+ 447 he arg 56 19.109 -31.472 12.618 0.300 0.800
+ 448 cz arg 56 17.945 -29.857 13.045 0.500 1.870
+ 449 nh1 arg 56 17.026 -29.335 13.849 -0.450 1.830
+ 450 hh11 arg 56 16.652 -29.855 14.620 0.350 0.600
+ 451 hh12 arg 56 16.700 -28.404 13.684 0.350 0.600
+ 452 nh2 arg 56 18.404 -29.120 12.037 -0.450 1.830
+ 453 hh21 arg 56 18.043 -28.196 11.892 0.350 0.600
+ 454 hh22 arg 56 19.100 -29.481 11.413 0.350 0.600
+ 455 c arg 56 20.377 -33.812 17.540 0.600 1.870
+ 456 o arg 56 19.969 -34.951 17.336 -0.550 1.550 1.000
+ 457 n val 57 20.348 -33.186 18.732 -0.400 1.830
+ 458 h val 57 20.738 -32.270 18.831 0.250 0.800
+ 459 ca val 57 19.602 -33.808 19.825 0.100 2.265
+ 460 cb val 57 20.343 -33.645 21.164 0.000 2.265
+ 461 cg1 val 57 19.689 -34.471 22.271 0.000 2.165
+ 462 cg2 val 57 21.824 -33.998 21.039 0.000 2.165
+ 463 c val 57 18.209 -33.208 19.912 0.600 1.870
+ 464 o val 57 18.049 -31.993 19.896 -0.550 1.550 0.000
+ 465 n met 58 17.209 -34.112 19.985 -0.400 1.830
+ 466 h met 58 17.403 -35.093 19.965 0.250 0.800
+ 467 ca met 58 15.841 -33.602 20.087 0.100 2.265
+ 468 cb met 58 15.026 -33.857 18.820 0.000 2.235
+ 469 cg met 58 15.684 -33.430 17.509 0.060 2.235
+ 470 sd met 58 14.545 -33.511 16.117 -0.120 1.970
+ 471 ce met 58 13.775 -35.090 16.504 0.060 2.165
+ 472 c met 58 15.047 -34.145 21.255 0.600 1.870
+ 473 o met 58 15.303 -35.217 21.785 -0.550 1.550 0.000
+ 474 n leu 59 14.027 -33.342 21.600 -0.400 1.830
+ 475 h leu 59 13.951 -32.456 21.151 0.250 0.800
+ 476 ca leu 59 12.976 -33.815 22.494 0.100 2.265
+ 477 cb leu 59 12.266 -32.621 23.140 0.000 2.235
+ 478 cg leu 59 11.121 -32.953 24.106 0.000 2.265
+ 479 cd1 leu 59 11.548 -33.891 25.233 0.000 2.165
+ 480 cd2 leu 59 10.477 -31.681 24.654 0.000 2.165
+ 481 c leu 59 11.992 -34.686 21.746 0.600 1.870
+ 482 o leu 59 11.394 -34.282 20.757 -0.550 1.550 0.000
+ 483 n val 60 11.872 -35.907 22.281 -0.400 1.830
+ 484 h val 60 12.432 -36.150 23.071 0.250 0.800
+ 485 ca val 60 10.900 -36.851 21.747 0.100 2.265
+ 486 cb val 60 11.614 -38.007 21.030 0.000 2.265
+ 487 cg1 val 60 12.337 -37.496 19.785 0.000 2.165
+ 488 cg2 val 60 12.559 -38.779 21.957 0.000 2.165
+ 489 c val 60 9.994 -37.361 22.851 0.600 1.870
+ 490 o val 60 10.192 -37.075 24.026 -0.550 1.550 0.000
+ 491 n lys 61 8.997 -38.146 22.415 -0.400 1.830
+ 492 h lys 61 8.850 -38.291 21.436 0.250 0.800
+ 493 ca lys 61 8.149 -38.797 23.406 0.100 2.265
+ 494 cb lys 61 6.796 -38.080 23.473 0.000 2.235
+ 495 cg lys 61 5.836 -38.565 24.564 0.000 2.235
+ 496 cd lys 61 4.461 -37.906 24.429 0.000 2.235
+ 497 ce lys 61 3.428 -38.467 25.407 0.250 2.235
+ 498 nz lys 61 2.151 -37.755 25.221 -0.300 1.650
+ 499 hz1 lys 61 1.914 -37.714 24.210 0.350 0.600
+ 500 hz2 lys 61 2.225 -36.787 25.593 0.350 0.600
+ 501 hz3 lys 61 1.393 -38.253 25.727 0.350 0.600
+ 502 c lys 61 7.972 -40.251 23.034 0.600 1.870
+ 503 o lys 61 7.699 -40.578 21.887 -0.550 1.550 1.000
+ 504 n hsd 62 8.130 -41.111 24.055 -0.400 1.830
+ 505 h hsd 62 8.376 -40.783 24.966 0.250 0.800
+ 506 ca hsd 62 7.780 -42.506 23.808 0.100 2.265
+ 507 cb hsd 62 8.456 -43.404 24.850 0.000 2.235
+ 508 cg hsd 62 8.333 -44.855 24.454 0.100 2.040
+ 509 nd1 hsd 62 8.801 -45.354 23.298 -0.400 1.720
+ 510 ce1 hsd 62 8.512 -46.693 23.288 0.300 2.100
+ 511 cd2 hsd 62 7.743 -45.890 25.183 0.100 2.100
+ 512 ne2 hsd 62 7.862 -47.023 24.447 -0.400 1.720
+ 513 he2 hsd 62 7.534 -47.912 24.692 0.300 0.800
+ 514 c hsd 62 6.271 -42.678 23.740 0.600 1.870
+ 515 o hsd 62 5.521 -42.222 24.596 -0.550 1.550 0.000
+ 516 n lys 63 5.879 -43.307 22.616 -0.400 1.830
+ 517 h lys 63 6.590 -43.713 22.041 0.250 0.800
+ 518 ca lys 63 4.491 -43.254 22.140 0.100 2.265
+ 519 cb lys 63 4.360 -44.044 20.835 0.000 2.235
+ 520 cg lys 63 4.604 -43.199 19.583 0.000 2.235
+ 521 cd lys 63 4.639 -44.054 18.316 0.000 2.235
+ 522 ce lys 63 4.537 -43.256 17.008 0.250 2.235
+ 523 nz lys 63 5.616 -42.263 16.899 -0.300 1.650
+ 524 hz1 lys 63 6.542 -42.727 16.796 0.350 0.600
+ 525 hz2 lys 63 5.611 -41.654 17.743 0.350 0.600
+ 526 hz3 lys 63 5.450 -41.663 16.066 0.350 0.600
+ 527 c lys 63 3.387 -43.652 23.105 0.600 1.870
+ 528 o lys 63 2.400 -42.941 23.260 -0.550 1.550 1.000
+ 529 n glu 64 3.588 -44.823 23.738 -0.400 1.830
+ 530 h glu 64 4.433 -45.344 23.614 0.250 0.800
+ 531 ca glu 64 2.528 -45.256 24.644 0.100 2.265
+ 532 cb glu 64 2.142 -46.709 24.361 0.000 2.235
+ 533 cg glu 64 0.725 -47.038 24.839 0.000 2.235
+ 534 cd glu 64 0.364 -48.451 24.430 0.140 1.870
+ 535 oe1 glu 64 -0.258 -48.618 23.383 -0.570 1.660
+ 536 oe2 glu 64 0.706 -49.379 25.161 -0.570 1.660
+ 537 c glu 64 2.834 -45.005 26.108 0.600 1.870
+ 538 o glu 64 2.036 -44.436 26.844 -0.550 1.550 -1.000
+ 539 n ser 65 4.062 -45.414 26.479 -0.400 1.830
+ 540 h ser 65 4.655 -45.897 25.835 0.250 0.800
+ 541 ca ser 65 4.583 -44.956 27.765 0.100 2.265
+ 542 cb ser 65 5.631 -45.935 28.295 0.250 2.235
+ 543 og ser 65 5.077 -47.253 28.345 -0.650 1.550
+ 544 hg ser 65 5.758 -47.827 28.671 0.400 0.760
+ 545 c ser 65 5.168 -43.565 27.630 0.600 1.870
+ 546 o ser 65 6.230 -43.375 27.053 -0.550 1.550 0.000
+ 547 n gly 66 4.397 -42.599 28.165 -0.400 1.830
+ 548 h gly 66 3.619 -42.849 28.741 0.250 0.800
+ 549 ca gly 66 4.611 -41.198 27.798 0.100 2.235
+ 550 c gly 66 5.781 -40.442 28.412 0.600 1.870
+ 551 o gly 66 5.740 -39.228 28.567 -0.550 1.550 0.000
+ 552 n asn 67 6.843 -41.213 28.725 -0.400 1.830
+ 553 h asn 67 6.795 -42.207 28.619 0.250 0.800
+ 554 ca asn 67 8.093 -40.588 29.152 0.100 2.265
+ 555 cb asn 67 9.099 -41.638 29.636 0.000 2.235
+ 556 cg asn 67 8.532 -42.510 30.742 0.550 1.870
+ 557 od1 asn 67 7.763 -42.079 31.592 -0.550 1.550
+ 558 nd2 asn 67 8.958 -43.783 30.675 -0.600 1.830
+ 559 hd21 asn 67 9.586 -44.075 29.952 0.300 0.800
+ 560 hd22 asn 67 8.650 -44.455 31.348 0.300 0.800
+ 561 c asn 67 8.731 -39.793 28.033 0.600 1.870
+ 562 o asn 67 8.695 -40.175 26.870 -0.550 1.550 0.000
+ 563 n his 68 9.312 -38.660 28.455 -0.400 1.830
+ 564 h his 68 9.323 -38.430 29.427 0.250 0.800
+ 565 ca his 68 10.026 -37.847 27.477 0.100 2.265
+ 566 cb his 68 9.755 -36.361 27.712 0.000 2.235
+ 567 cg his 68 8.335 -36.029 27.316 0.100 2.040
+ 568 nd1 his 68 7.250 -36.371 28.037 -0.400 1.720
+ 569 hd1 his 68 7.240 -36.874 28.876 0.300 0.800
+ 570 cd2 his 68 7.918 -35.334 26.178 0.100 2.100
+ 571 ne2 his 68 6.567 -35.258 26.220 -0.400 1.720
+ 572 ce1 his 68 6.154 -35.894 27.364 0.300 2.100
+ 573 c his 68 11.510 -38.133 27.482 0.600 1.870
+ 574 o his 68 12.112 -38.419 28.510 -0.550 1.550 0.000
+ 575 n tyr 69 12.061 -38.062 26.258 -0.400 1.830
+ 576 h tyr 69 11.493 -37.838 25.466 0.250 0.800
+ 577 ca tyr 69 13.477 -38.383 26.096 0.100 2.265
+ 578 cb tyr 69 13.664 -39.780 25.497 0.000 2.235
+ 579 cg tyr 69 13.175 -40.868 26.420 0.000 2.040
+ 580 cd1 tyr 69 11.949 -41.498 26.126 0.000 1.990
+ 581 ce1 tyr 69 11.492 -42.523 26.971 0.000 1.990
+ 582 cd2 tyr 69 13.955 -41.231 27.537 0.000 1.990
+ 583 ce2 tyr 69 13.494 -42.252 28.382 0.000 1.990
+ 584 cz tyr 69 12.268 -42.883 28.090 0.250 2.040
+ 585 oh tyr 69 11.802 -43.880 28.923 -0.650 1.550
+ 586 hh tyr 69 12.456 -44.075 29.582 0.400 0.760
+ 587 c tyr 69 14.205 -37.387 25.220 0.600 1.870
+ 588 o tyr 69 13.619 -36.516 24.591 -0.550 1.550 0.000
+ 589 n ala 70 15.528 -37.602 25.192 -0.400 1.830
+ 590 h ala 70 15.916 -38.294 25.797 0.250 0.800
+ 591 ca ala 70 16.350 -36.977 24.164 0.100 2.265
+ 592 cb ala 70 17.616 -36.395 24.787 0.000 2.165
+ 593 c ala 70 16.750 -38.003 23.123 0.600 1.870
+ 594 o ala 70 16.781 -39.195 23.396 -0.550 1.550 0.000
+ 595 n met 71 17.055 -37.495 21.918 -0.400 1.830
+ 596 h met 71 16.968 -36.514 21.746 0.250 0.800
+ 597 ca met 71 17.464 -38.421 20.863 0.100 2.265
+ 598 cb met 71 16.283 -38.730 19.932 0.000 2.235
+ 599 cg met 71 16.591 -39.803 18.879 0.060 2.235
+ 600 sd met 71 15.271 -40.034 17.676 -0.120 1.970
+ 601 ce met 71 14.065 -40.815 18.754 0.060 2.165
+ 602 c met 71 18.640 -37.881 20.080 0.600 1.870
+ 603 o met 71 18.545 -36.856 19.413 -0.550 1.550 0.000
+ 604 n lys 72 19.757 -38.625 20.189 -0.400 1.830
+ 605 h lys 72 19.783 -39.476 20.716 0.250 0.800
+ 606 ca lys 72 20.911 -38.170 19.423 0.100 2.265
+ 607 cb lys 72 22.195 -38.388 20.223 0.000 2.235
+ 608 cg lys 72 23.262 -37.364 19.843 0.000 2.235
+ 609 cd lys 72 24.539 -37.483 20.673 0.000 2.235
+ 610 ce lys 72 25.438 -36.283 20.399 0.250 2.235
+ 611 nz lys 72 26.759 -36.444 21.016 -0.300 1.650
+ 612 hz1 lys 72 27.281 -37.227 20.567 0.350 0.600
+ 613 hz2 lys 72 26.679 -36.638 22.037 0.350 0.600
+ 614 hz3 lys 72 27.309 -35.563 20.917 0.350 0.600
+ 615 c lys 72 20.982 -38.783 18.039 0.600 1.870
+ 616 o lys 72 21.356 -39.936 17.866 -0.550 1.550 1.000
+ 617 n ile 73 20.570 -37.942 17.070 -0.400 1.830
+ 618 h ile 73 20.314 -37.006 17.316 0.250 0.800
+ 619 ca ile 73 20.513 -38.389 15.677 0.100 2.265
+ 620 cb ile 73 19.281 -37.779 14.989 0.000 2.265
+ 621 cg2 ile 73 19.080 -38.380 13.592 0.000 2.165
+ 622 cg1 ile 73 18.029 -37.975 15.847 0.000 2.235
+ 623 cd1 ile 73 16.814 -37.217 15.314 0.000 2.165
+ 624 c ile 73 21.781 -38.019 14.929 0.600 1.870
+ 625 o ile 73 22.156 -36.856 14.858 -0.550 1.550 0.000
+ 626 n leu 74 22.428 -39.068 14.386 -0.400 1.830
+ 627 h leu 74 22.049 -39.989 14.470 0.250 0.800
+ 628 ca leu 74 23.686 -38.823 13.680 0.100 2.265
+ 629 cb leu 74 24.892 -39.467 14.383 0.000 2.235
+ 630 cg leu 74 25.109 -39.114 15.861 0.000 2.265
+ 631 cd1 leu 74 24.346 -40.037 16.812 0.000 2.165
+ 632 cd2 leu 74 26.589 -39.128 16.229 0.000 2.165
+ 633 c leu 74 23.628 -39.302 12.245 0.600 1.870
+ 634 o leu 74 23.305 -40.451 11.975 -0.550 1.550 0.000
+ 635 n asp 75 23.951 -38.371 11.326 -0.400 1.830
+ 636 h asp 75 24.258 -37.459 11.603 0.250 0.800
+ 637 ca asp 75 23.909 -38.772 9.918 0.100 2.265
+ 638 cb asp 75 23.741 -37.539 9.018 0.000 2.235
+ 639 cg asp 75 23.485 -37.942 7.573 0.140 1.870
+ 640 od1 asp 75 24.451 -38.188 6.853 -0.570 1.660
+ 641 od2 asp 75 22.325 -38.007 7.174 -0.570 1.660
+ 642 c asp 75 25.112 -39.606 9.510 0.600 1.870
+ 643 o asp 75 26.240 -39.130 9.476 -0.550 1.550 -1.000
+ 644 n lys 76 24.799 -40.878 9.190 -0.400 1.830
+ 645 h lys 76 23.840 -41.154 9.252 0.250 0.800
+ 646 ca lys 76 25.833 -41.859 8.833 0.100 2.265
+ 647 cb lys 76 25.204 -43.168 8.353 0.000 2.235
+ 648 cg lys 76 24.675 -44.072 9.463 0.000 2.235
+ 649 cd lys 76 24.098 -45.347 8.865 0.000 2.235
+ 650 ce lys 76 23.776 -46.442 9.876 0.250 2.235
+ 651 nz lys 76 23.271 -47.606 9.137 -0.300 1.650
+ 652 hz1 lys 76 23.853 -47.749 8.285 0.350 0.600
+ 653 hz2 lys 76 22.284 -47.431 8.859 0.350 0.600
+ 654 hz3 lys 76 23.310 -48.454 9.738 0.350 0.600
+ 655 c lys 76 26.850 -41.418 7.794 0.600 1.870
+ 656 o lys 76 28.054 -41.475 8.013 -0.550 1.550 1.000
+ 657 n gln 77 26.298 -40.966 6.649 -0.400 1.830
+ 658 h gln 77 25.301 -40.926 6.569 0.250 0.800
+ 659 ca gln 77 27.158 -40.516 5.549 0.100 2.265
+ 660 cb gln 77 26.315 -40.222 4.303 0.000 2.235
+ 661 cg gln 77 25.556 -41.439 3.762 0.000 2.235
+ 662 cd gln 77 24.694 -41.039 2.576 0.550 1.870
+ 663 oe1 gln 77 23.490 -41.265 2.543 -0.550 1.550
+ 664 ne2 gln 77 25.369 -40.434 1.583 -0.600 1.830
+ 665 he21 gln 77 24.881 -40.116 0.771 0.300 0.800
+ 666 he22 gln 77 26.357 -40.287 1.632 0.300 0.800
+ 667 c gln 77 28.045 -39.321 5.875 0.600 1.870
+ 668 o gln 77 29.117 -39.135 5.312 -0.550 1.550 0.000
+ 669 n lys 78 27.541 -38.532 6.842 -0.400 1.830
+ 670 h lys 78 26.671 -38.764 7.281 0.250 0.800
+ 671 ca lys 78 28.300 -37.377 7.309 0.100 2.265
+ 672 cb lys 78 27.316 -36.348 7.857 0.000 2.235
+ 673 cg lys 78 27.597 -34.916 7.416 0.000 2.235
+ 674 cd lys 78 26.530 -33.951 7.935 0.000 2.235
+ 675 ce lys 78 26.761 -32.510 7.475 0.250 2.235
+ 676 nz lys 78 28.031 -32.015 8.026 -0.300 1.650
+ 677 hz1 lys 78 28.797 -32.661 7.748 0.350 0.600
+ 678 hz2 lys 78 27.963 -31.973 9.064 0.350 0.600
+ 679 hz3 lys 78 28.229 -31.065 7.654 0.350 0.600
+ 680 c lys 78 29.398 -37.698 8.316 0.600 1.870
+ 681 o lys 78 30.387 -36.985 8.423 -0.550 1.550 1.000
+ 682 n val 79 29.191 -38.826 9.031 -0.400 1.830
+ 683 h val 79 28.366 -39.370 8.873 0.250 0.800
+ 684 ca val 79 30.230 -39.305 9.948 0.100 2.265
+ 685 cb val 79 29.661 -40.391 10.877 0.000 2.265
+ 686 cg1 val 79 30.695 -40.838 11.907 0.000 2.165
+ 687 cg2 val 79 28.373 -39.959 11.573 0.000 2.165
+ 688 c val 79 31.443 -39.848 9.202 0.600 1.870
+ 689 o val 79 32.597 -39.566 9.510 -0.550 1.550 0.000
+ 690 n val 80 31.090 -40.656 8.182 -0.400 1.830
+ 691 h val 80 30.118 -40.787 7.987 0.250 0.800
+ 692 ca val 80 32.128 -41.315 7.392 0.100 2.265
+ 693 cb val 80 31.559 -42.530 6.639 0.000 2.265
+ 694 cg1 val 80 32.658 -43.393 6.007 0.000 2.165
+ 695 cg2 val 80 30.699 -43.394 7.562 0.000 2.165
+ 696 c val 80 32.877 -40.384 6.451 0.600 1.870
+ 697 o val 80 34.055 -40.591 6.181 -0.550 1.550 0.000
+ 698 n lys 81 32.158 -39.329 5.991 -0.400 1.830
+ 699 h lys 81 31.183 -39.246 6.203 0.250 0.800
+ 700 ca lys 81 32.809 -38.354 5.107 0.100 2.265
+ 701 cb lys 81 31.889 -37.161 4.839 0.000 2.235
+ 702 cg lys 81 32.387 -36.360 3.635 0.000 2.235
+ 703 cd lys 81 32.462 -37.280 2.415 0.000 2.235
+ 704 ce lys 81 33.100 -36.643 1.186 0.250 2.235
+ 705 nz lys 81 32.878 -37.540 0.045 -0.300 1.650
+ 706 hz1 lys 81 31.952 -37.999 0.164 0.350 0.600
+ 707 hz2 lys 81 33.623 -38.264 -0.005 0.350 0.600
+ 708 hz3 lys 81 32.877 -36.980 -0.830 0.350 0.600
+ 709 c lys 81 34.163 -37.855 5.581 0.600 1.870
+ 710 o lys 81 35.161 -37.880 4.870 -0.550 1.550 1.000
+ 711 n leu 82 34.120 -37.429 6.853 -0.400 1.830
+ 712 h leu 82 33.250 -37.441 7.351 0.250 0.800
+ 713 ca leu 82 35.357 -37.008 7.494 0.100 2.265
+ 714 cb leu 82 35.404 -35.489 7.625 0.000 2.235
+ 715 cg leu 82 36.280 -34.873 6.535 0.000 2.265
+ 716 cd1 leu 82 36.151 -33.351 6.480 0.000 2.165
+ 717 cd2 leu 82 37.738 -35.321 6.668 0.000 2.165
+ 718 c leu 82 35.493 -37.672 8.831 0.600 1.870
+ 719 o leu 82 34.762 -37.367 9.764 -0.550 1.550 0.000
+ 720 n lys 83 36.447 -38.627 8.844 -0.400 1.830
+ 721 h lys 83 36.970 -38.774 8.004 0.250 0.800
+ 722 ca lys 83 36.555 -39.614 9.921 0.100 2.265
+ 723 cb lys 83 37.913 -40.316 9.882 0.000 2.235
+ 724 cg lys 83 37.814 -41.724 10.475 0.000 2.235
+ 725 cd lys 83 39.086 -42.175 11.193 0.000 2.235
+ 726 ce lys 83 39.318 -41.342 12.456 0.250 2.235
+ 727 nz lys 83 40.470 -41.857 13.206 -0.300 1.650
+ 728 hz1 lys 83 41.334 -41.704 12.648 0.350 0.600
+ 729 hz2 lys 83 40.345 -42.874 13.384 0.350 0.600
+ 730 hz3 lys 83 40.539 -41.347 14.111 0.350 0.600
+ 731 c lys 83 36.237 -39.187 11.349 0.600 1.870
+ 732 o lys 83 37.085 -38.777 12.132 -0.550 1.550 1.000
+ 733 n gln 84 34.941 -39.365 11.643 -0.400 1.830
+ 734 h gln 84 34.311 -39.614 10.906 0.250 0.800
+ 735 ca gln 84 34.465 -39.235 13.018 0.100 2.265
+ 736 cb gln 84 33.393 -38.148 13.095 0.000 2.235
+ 737 cg gln 84 33.927 -36.712 13.147 0.000 2.235
+ 738 cd gln 84 34.407 -36.393 14.550 0.550 1.870
+ 739 oe1 gln 84 35.325 -37.009 15.078 -0.550 1.550
+ 740 ne2 gln 84 33.718 -35.398 15.142 -0.600 1.830
+ 741 he21 gln 84 33.915 -35.144 16.089 0.300 0.800
+ 742 he22 gln 84 32.998 -34.891 14.666 0.300 0.800
+ 743 c gln 84 33.931 -40.544 13.562 0.600 1.870
+ 744 o gln 84 33.348 -40.602 14.639 -0.550 1.550 0.000
+ 745 n ile 85 34.149 -41.602 12.754 -0.400 1.830
+ 746 h ile 85 34.719 -41.500 11.938 0.250 0.800
+ 747 ca ile 85 33.535 -42.895 13.053 0.100 2.265
+ 748 cb ile 85 33.699 -43.829 11.837 0.000 2.265
+ 749 cg2 ile 85 35.180 -44.126 11.563 0.000 2.165
+ 750 cg1 ile 85 32.901 -45.127 11.970 0.000 2.235
+ 751 cd1 ile 85 33.111 -46.053 10.773 0.000 2.165
+ 752 c ile 85 33.975 -43.530 14.368 0.600 1.870
+ 753 o ile 85 33.206 -44.191 15.051 -0.550 1.550 0.000
+ 754 n glu 86 35.247 -43.248 14.717 -0.400 1.830
+ 755 h glu 86 35.812 -42.676 14.124 0.250 0.800
+ 756 ca glu 86 35.755 -43.766 15.986 0.100 2.265
+ 757 cb glu 86 37.281 -43.649 16.056 0.000 2.235
+ 758 cg glu 86 38.034 -44.146 14.809 0.000 2.235
+ 759 cd glu 86 37.978 -45.654 14.583 0.140 1.870
+ 760 oe1 glu 86 37.271 -46.364 15.298 -0.570 1.660
+ 761 oe2 glu 86 38.662 -46.115 13.671 -0.570 1.660
+ 762 c glu 86 35.121 -43.122 17.202 0.600 1.870
+ 763 o glu 86 34.879 -43.760 18.216 -0.550 1.550 -1.000
+ 764 n his 87 34.842 -41.815 17.030 -0.400 1.830
+ 765 h his 87 35.014 -41.379 16.146 0.250 0.800
+ 766 ca his 87 34.188 -41.071 18.107 0.100 2.265
+ 767 cb his 87 34.472 -39.577 17.951 0.000 2.235
+ 768 cg his 87 35.932 -39.317 18.254 0.100 2.040
+ 769 nd1 his 87 36.444 -39.355 19.499 -0.400 1.720
+ 770 hd1 his 87 35.948 -39.530 20.324 0.300 0.800
+ 771 cd2 his 87 36.958 -39.017 17.357 0.100 2.100
+ 772 ne2 his 87 38.099 -38.872 18.076 -0.400 1.720
+ 773 ce1 his 87 37.784 -39.081 19.395 0.300 2.100
+ 774 c his 87 32.698 -41.339 18.253 0.600 1.870
+ 775 o his 87 32.130 -41.206 19.329 -0.550 1.550 0.000
+ 776 n thr 88 32.094 -41.760 17.124 -0.400 1.830
+ 777 h thr 88 32.605 -41.844 16.268 0.250 0.800
+ 778 ca thr 88 30.689 -42.158 17.192 0.100 2.265
+ 779 cb thr 88 30.085 -42.162 15.783 0.250 2.265
+ 780 og1 thr 88 30.285 -40.879 15.182 -0.650 1.550
+ 781 hg1 thr 88 29.885 -40.244 15.761 0.400 0.760
+ 782 cg2 thr 88 28.596 -42.523 15.772 0.000 2.165
+ 783 c thr 88 30.480 -43.492 17.896 0.600 1.870
+ 784 o thr 88 29.592 -43.653 18.726 -0.550 1.550 0.000
+ 785 n leu 89 31.378 -44.435 17.547 -0.400 1.830
+ 786 h leu 89 32.080 -44.232 16.862 0.250 0.800
+ 787 ca leu 89 31.344 -45.734 18.221 0.100 2.265
+ 788 cb leu 89 32.194 -46.753 17.456 0.000 2.235
+ 789 cg leu 89 31.671 -47.031 16.042 0.000 2.265
+ 790 cd1 leu 89 32.678 -47.821 15.206 0.000 2.165
+ 791 cd2 leu 89 30.292 -47.695 16.050 0.000 2.165
+ 792 c leu 89 31.737 -45.688 19.688 0.600 1.870
+ 793 o leu 89 31.195 -46.412 20.514 -0.550 1.550 0.000
+ 794 n asn 90 32.687 -44.771 19.977 -0.400 1.830
+ 795 h asn 90 33.090 -44.225 19.242 0.250 0.800
+ 796 ca asn 90 33.091 -44.564 21.370 0.100 2.265
+ 797 cb asn 90 34.358 -43.713 21.471 0.000 2.235
+ 798 cg asn 90 35.578 -44.610 21.483 0.550 1.870
+ 799 od1 asn 90 35.709 -45.509 22.306 -0.550 1.550
+ 800 nd2 asn 90 36.477 -44.315 20.533 -0.600 1.830
+ 801 hd21 asn 90 36.291 -43.583 19.878 0.300 0.800
+ 802 hd22 asn 90 37.332 -44.827 20.461 0.300 0.800
+ 803 c asn 90 32.024 -43.968 22.261 0.600 1.870
+ 804 o asn 90 31.885 -44.359 23.412 -0.550 1.550 0.000
+ 805 n glu 91 31.260 -43.020 21.679 -0.400 1.830
+ 806 h glu 91 31.412 -42.757 20.724 0.250 0.800
+ 807 ca glu 91 30.230 -42.375 22.496 0.100 2.265
+ 808 cb glu 91 29.605 -41.198 21.745 0.000 2.235
+ 809 cg glu 91 28.669 -40.373 22.634 0.000 2.235
+ 810 cd glu 91 28.273 -39.076 21.963 0.140 1.870
+ 811 oe1 glu 91 28.004 -39.075 20.764 -0.570 1.660
+ 812 oe2 glu 91 28.233 -38.064 22.655 -0.570 1.660
+ 813 c glu 91 29.172 -43.322 23.036 0.600 1.870
+ 814 o glu 91 28.807 -43.273 24.205 -0.550 1.550 -1.000
+ 815 n lys 92 28.742 -44.230 22.136 -0.400 1.830
+ 816 h lys 92 29.076 -44.218 21.191 0.250 0.800
+ 817 ca lys 92 27.820 -45.269 22.593 0.100 2.265
+ 818 cb lys 92 27.295 -46.073 21.405 0.000 2.235
+ 819 cg lys 92 26.034 -46.872 21.744 0.000 2.235
+ 820 cd lys 92 25.647 -47.830 20.621 0.000 2.235
+ 821 ce lys 92 26.604 -49.016 20.493 0.250 2.235
+ 822 nz lys 92 26.320 -49.995 21.553 -0.300 1.650
+ 823 hz1 lys 92 25.409 -50.457 21.353 0.350 0.600
+ 824 hz2 lys 92 26.269 -49.517 22.472 0.350 0.600
+ 825 hz3 lys 92 27.065 -50.721 21.570 0.350 0.600
+ 826 c lys 92 28.424 -46.202 23.628 0.600 1.870
+ 827 o lys 92 27.818 -46.521 24.642 -0.550 1.550 1.000
+ 828 n arg 93 29.672 -46.602 23.317 -0.400 1.830
+ 829 h arg 93 30.104 -46.248 22.487 0.250 0.800
+ 830 ca arg 93 30.388 -47.565 24.151 0.100 2.265
+ 831 cb arg 93 31.641 -48.005 23.386 0.000 2.235
+ 832 cg arg 93 32.368 -49.247 23.903 0.000 2.235
+ 833 cd arg 93 33.494 -49.662 22.949 0.100 2.235
+ 834 ne arg 93 34.360 -50.688 23.533 -0.400 1.830
+ 835 he arg 93 35.055 -50.418 24.197 0.300 0.800
+ 836 cz arg 93 34.234 -51.996 23.229 0.500 1.870
+ 837 nh1 arg 93 33.291 -52.430 22.394 -0.450 1.830
+ 838 hh11 arg 93 32.665 -51.784 21.959 0.350 0.600
+ 839 hh12 arg 93 33.207 -53.408 22.204 0.350 0.600
+ 840 nh2 arg 93 35.067 -52.872 23.780 -0.450 1.830
+ 841 hh21 arg 93 34.965 -53.848 23.592 0.350 0.600
+ 842 hh22 arg 93 35.790 -52.558 24.395 0.350 0.600
+ 843 c arg 93 30.691 -47.108 25.574 0.600 1.870
+ 844 o arg 93 30.745 -47.912 26.495 -0.550 1.550 1.000
+ 845 n ile 94 30.860 -45.778 25.719 -0.400 1.830
+ 846 h ile 94 30.731 -45.167 24.939 0.250 0.800
+ 847 ca ile 94 31.094 -45.248 27.064 0.100 2.265
+ 848 cb ile 94 31.916 -43.946 27.004 0.000 2.265
+ 849 cg2 ile 94 32.194 -43.408 28.415 0.000 2.165
+ 850 cg1 ile 94 33.239 -44.160 26.261 0.000 2.235
+ 851 cd1 ile 94 33.993 -42.853 25.998 0.000 2.165
+ 852 c ile 94 29.804 -45.040 27.838 0.600 1.870
+ 853 o ile 94 29.687 -45.406 29.001 -0.550 1.550 0.000
+ 854 n leu 95 28.834 -44.438 27.124 -0.400 1.830
+ 855 h leu 95 28.980 -44.222 26.158 0.250 0.800
+ 856 ca leu 95 27.595 -44.046 27.794 0.100 2.265
+ 857 cb leu 95 26.787 -43.124 26.879 0.000 2.235
+ 858 cg leu 95 25.842 -42.194 27.643 0.000 2.265
+ 859 cd1 leu 95 26.604 -41.354 28.668 0.000 2.165
+ 860 cd2 leu 95 25.009 -41.315 26.710 0.000 2.165
+ 861 c leu 95 26.753 -45.187 28.349 0.600 1.870
+ 862 o leu 95 26.143 -45.073 29.404 -0.550 1.550 0.000
+ 863 n gln 96 26.784 -46.312 27.605 -0.400 1.830
+ 864 h gln 96 27.297 -46.337 26.745 0.250 0.800
+ 865 ca gln 96 26.106 -47.492 28.148 0.100 2.265
+ 866 cb gln 96 25.486 -48.332 27.017 0.000 2.235
+ 867 cg gln 96 26.441 -48.972 25.996 0.000 2.235
+ 868 cd gln 96 27.122 -50.206 26.551 0.550 1.870
+ 869 oe1 gln 96 26.504 -51.241 26.774 -0.550 1.550
+ 870 ne2 gln 96 28.443 -50.058 26.732 -0.600 1.830
+ 871 he21 gln 96 28.996 -50.824 27.060 0.300 0.800
+ 872 he22 gln 96 28.895 -49.182 26.555 0.300 0.800
+ 873 c gln 96 26.915 -48.340 29.124 0.600 1.870
+ 874 o gln 96 26.398 -49.257 29.751 -0.550 1.550 0.000
+ 875 n ala 97 28.213 -47.992 29.223 -0.400 1.830
+ 876 h ala 97 28.581 -47.203 28.732 0.250 0.800
+ 877 ca ala 97 29.071 -48.752 30.129 0.100 2.265
+ 878 cb ala 97 30.447 -48.982 29.504 0.000 2.165
+ 879 c ala 97 29.255 -48.134 31.500 0.600 1.870
+ 880 o ala 97 29.622 -48.806 32.456 -0.550 1.550 0.000
+ 881 n val 98 28.982 -46.816 31.548 -0.400 1.830
+ 882 h val 98 28.629 -46.341 30.743 0.250 0.800
+ 883 ca val 98 29.140 -46.132 32.827 0.100 2.265
+ 884 cb val 98 29.692 -44.714 32.638 0.000 2.265
+ 885 cg1 val 98 31.118 -44.756 32.086 0.000 2.165
+ 886 cg2 val 98 28.759 -43.836 31.795 0.000 2.165
+ 887 c val 98 27.878 -46.105 33.668 0.600 1.870
+ 888 o val 98 26.759 -46.202 33.180 -0.550 1.550 0.000
+ 889 n asn 99 28.142 -45.954 34.976 -0.400 1.830
+ 890 h asn 99 29.086 -45.980 35.295 0.250 0.800
+ 891 ca asn 99 27.059 -45.759 35.931 0.100 2.265
+ 892 cb asn 99 26.652 -47.094 36.572 0.000 2.235
+ 893 cg asn 99 25.365 -46.929 37.360 0.550 1.870
+ 894 od1 asn 99 25.349 -46.446 38.486 -0.550 1.550
+ 895 nd2 asn 99 24.275 -47.352 36.700 -0.600 1.830
+ 896 hd21 asn 99 24.349 -47.747 35.784 0.300 0.800
+ 897 hd22 asn 99 23.377 -47.266 37.132 0.300 0.800
+ 898 c asn 99 27.451 -44.738 36.983 0.600 1.870
+ 899 o asn 99 28.152 -45.034 37.946 -0.550 1.550 0.000
+ 900 n phe 100 26.944 -43.519 36.743 -0.400 1.830
+ 901 h phe 100 26.434 -43.352 35.899 0.250 0.800
+ 902 ca phe 100 27.192 -42.436 37.688 0.100 2.265
+ 903 cb phe 100 28.528 -41.753 37.347 0.000 2.235
+ 904 cg phe 100 29.141 -41.106 38.568 0.000 2.040
+ 905 cd1 phe 100 29.689 -41.931 39.576 0.000 1.990
+ 906 cd2 phe 100 29.159 -39.699 38.684 0.000 1.990
+ 907 ce1 phe 100 30.264 -41.341 40.718 0.000 1.990
+ 908 ce2 phe 100 29.735 -39.109 39.827 0.000 1.990
+ 909 cz phe 100 30.282 -39.935 40.832 0.000 1.990
+ 910 c phe 100 26.023 -41.463 37.681 0.600 1.870
+ 911 o phe 100 25.519 -41.094 36.626 -0.550 1.550 0.000
+ 912 n pro 101 25.576 -41.070 38.906 -0.250 1.830
+ 913 cd pro 101 26.108 -41.450 40.215 0.100 2.235
+ 914 ca pro 101 24.390 -40.204 39.016 0.100 2.265
+ 915 cb pro 101 24.152 -40.138 40.527 0.000 2.235
+ 916 cg pro 101 25.511 -40.420 41.162 0.000 2.235
+ 917 c pro 101 24.502 -38.827 38.376 0.600 1.870
+ 918 o pro 101 23.498 -38.170 38.131 -0.550 1.550 0.000
+ 919 n phe 102 25.761 -38.424 38.106 -0.400 1.830
+ 920 h phe 102 26.549 -38.988 38.353 0.250 0.800
+ 921 ca phe 102 25.926 -37.144 37.423 0.100 2.265
+ 922 cb phe 102 26.896 -36.228 38.182 0.000 2.235
+ 923 cg phe 102 26.552 -36.175 39.657 0.000 2.040
+ 924 cd1 phe 102 25.241 -35.850 40.079 0.000 1.990
+ 925 cd2 phe 102 27.566 -36.463 40.596 0.000 1.990
+ 926 ce1 phe 102 24.934 -35.851 41.454 0.000 1.990
+ 927 ce2 phe 102 27.262 -36.460 41.971 0.000 1.990
+ 928 cz phe 102 25.945 -36.166 42.385 0.000 1.990
+ 929 c phe 102 26.308 -37.260 35.958 0.600 1.870
+ 930 o phe 102 26.941 -36.378 35.392 -0.550 1.550 0.000
+ 931 n leu 103 25.880 -38.403 35.378 -0.400 1.830
+ 932 h leu 103 25.408 -39.090 35.932 0.250 0.800
+ 933 ca leu 103 26.049 -38.625 33.942 0.100 2.265
+ 934 cb leu 103 27.066 -39.742 33.681 0.000 2.235
+ 935 cg leu 103 28.501 -39.401 34.091 0.000 2.265
+ 936 cd1 leu 103 29.456 -40.578 33.890 0.000 2.165
+ 937 cd2 leu 103 29.006 -38.156 33.368 0.000 2.165
+ 938 c leu 103 24.725 -38.992 33.300 0.600 1.870
+ 939 o leu 103 23.830 -39.519 33.949 -0.550 1.550 0.000
+ 940 n val 104 24.637 -38.691 31.989 -0.400 1.830
+ 941 h val 104 25.422 -38.302 31.507 0.250 0.800
+ 942 ca val 104 23.378 -38.990 31.301 0.100 2.265
+ 943 cb val 104 23.258 -38.175 29.999 0.000 2.265
+ 944 cg1 val 104 21.840 -38.231 29.432 0.000 2.165
+ 945 cg2 val 104 23.677 -36.719 30.194 0.000 2.165
+ 946 c val 104 23.199 -40.479 31.033 0.600 1.870
+ 947 o val 104 24.099 -41.153 30.551 -0.550 1.550 0.000
+ 948 n lys 105 21.995 -40.967 31.389 -0.400 1.830
+ 949 h lys 105 21.282 -40.356 31.736 0.250 0.800
+ 950 ca lys 105 21.735 -42.392 31.178 0.100 2.265
+ 951 cb lys 105 20.761 -42.893 32.242 0.000 2.235
+ 952 cg lys 105 21.338 -42.856 33.661 0.000 2.235
+ 953 cd lys 105 20.250 -42.605 34.709 0.000 2.235
+ 954 ce lys 105 19.106 -43.623 34.687 0.250 2.235
+ 955 nz lys 105 17.968 -43.076 35.442 -0.300 1.650
+ 956 hz1 lys 105 17.657 -42.199 34.976 0.350 0.600
+ 957 hz2 lys 105 18.257 -42.864 36.418 0.350 0.600
+ 958 hz3 lys 105 17.181 -43.756 35.444 0.350 0.600
+ 959 c lys 105 21.210 -42.703 29.788 0.600 1.870
+ 960 o lys 105 20.342 -42.017 29.262 -0.550 1.550 1.000
+ 961 n leu 106 21.799 -43.780 29.228 -0.400 1.830
+ 962 h leu 106 22.463 -44.311 29.754 0.250 0.800
+ 963 ca leu 106 21.371 -44.242 27.909 0.100 2.265
+ 964 cb leu 106 22.554 -44.811 27.119 0.000 2.235
+ 965 cg leu 106 22.747 -44.229 25.712 0.000 2.265
+ 966 cd1 leu 106 23.859 -44.965 24.960 0.000 2.165
+ 967 cd2 leu 106 21.458 -44.178 24.889 0.000 2.165
+ 968 c leu 106 20.279 -45.286 28.003 0.600 1.870
+ 969 o leu 106 20.465 -46.369 28.546 -0.550 1.550 0.000
+ 970 n glu 107 19.127 -44.894 27.438 -0.400 1.830
+ 971 h glu 107 19.073 -44.017 26.961 0.250 0.800
+ 972 ca glu 107 17.991 -45.808 27.483 0.100 2.265
+ 973 cb glu 107 16.691 -45.028 27.698 0.000 2.235
+ 974 cg glu 107 16.723 -44.024 28.861 0.000 2.235
+ 975 cd glu 107 16.940 -44.725 30.191 0.140 1.870
+ 976 oe1 glu 107 15.982 -45.280 30.729 -0.570 1.660
+ 977 oe2 glu 107 18.065 -44.708 30.686 -0.570 1.660
+ 978 c glu 107 17.887 -46.695 26.258 0.600 1.870
+ 979 o glu 107 17.674 -47.898 26.348 -0.550 1.550 -1.000
+ 980 n phe 108 18.048 -46.030 25.098 -0.400 1.830
+ 981 h phe 108 18.223 -45.047 25.099 0.250 0.800
+ 982 ca phe 108 17.867 -46.746 23.839 0.100 2.265
+ 983 cb phe 108 16.501 -46.425 23.216 0.000 2.235
+ 984 cg phe 108 15.356 -46.641 24.181 0.000 2.040
+ 985 cd1 phe 108 15.061 -47.941 24.649 0.000 1.990
+ 986 cd2 phe 108 14.598 -45.526 24.599 0.000 1.990
+ 987 ce1 phe 108 14.004 -48.123 25.562 0.000 1.990
+ 988 ce2 phe 108 13.538 -45.705 25.509 0.000 1.990
+ 989 cz phe 108 13.261 -47.002 25.989 0.000 1.990
+ 990 c phe 108 18.953 -46.425 22.833 0.600 1.870
+ 991 o phe 108 19.196 -45.274 22.503 -0.550 1.550 0.000
+ 992 n ser 109 19.582 -47.500 22.337 -0.400 1.830
+ 993 h ser 109 19.392 -48.418 22.684 0.250 0.800
+ 994 ca ser 109 20.540 -47.290 21.256 0.100 2.265
+ 995 cb ser 109 21.961 -47.582 21.748 0.250 2.235
+ 996 og ser 109 22.041 -48.903 22.305 -0.650 1.550
+ 997 hg ser 109 21.915 -49.515 21.589 0.400 0.760
+ 998 c ser 109 20.190 -48.143 20.058 0.600 1.870
+ 999 o ser 109 19.994 -49.344 20.190 -0.550 1.550 0.000
+ 1000 n phe 110 20.105 -47.466 18.893 -0.400 1.830
+ 1001 h phe 110 20.252 -46.476 18.859 0.250 0.800
+ 1002 ca phe 110 19.727 -48.195 17.681 0.100 2.265
+ 1003 cb phe 110 18.218 -48.523 17.667 0.000 2.235
+ 1004 cg phe 110 17.331 -47.297 17.596 0.000 2.040
+ 1005 cd1 phe 110 16.774 -46.928 16.351 0.000 1.990
+ 1006 cd2 phe 110 17.055 -46.556 18.767 0.000 1.990
+ 1007 ce1 phe 110 15.926 -45.806 16.278 0.000 1.990
+ 1008 ce2 phe 110 16.203 -45.436 18.693 0.000 1.990
+ 1009 cz phe 110 15.647 -45.072 17.450 0.000 1.990
+ 1010 c phe 110 20.169 -47.517 16.396 0.600 1.870
+ 1011 o phe 110 20.678 -46.404 16.396 -0.550 1.550 0.000
+ 1012 n lys 111 19.940 -48.250 15.290 -0.400 1.830
+ 1013 h lys 111 19.584 -49.182 15.360 0.250 0.800
+ 1014 ca lys 111 20.285 -47.689 13.984 0.100 2.265
+ 1015 cb lys 111 21.696 -48.140 13.577 0.000 2.235
+ 1016 cg lys 111 21.819 -49.659 13.422 0.000 2.235
+ 1017 cd lys 111 23.261 -50.162 13.402 0.000 2.235
+ 1018 ce lys 111 23.308 -51.686 13.276 0.250 2.235
+ 1019 nz lys 111 24.668 -52.179 13.528 -0.300 1.650
+ 1020 hz1 lys 111 25.350 -51.641 12.956 0.350 0.600
+ 1021 hz2 lys 111 24.725 -53.187 13.281 0.350 0.600
+ 1022 hz3 lys 111 24.897 -52.061 14.538 0.350 0.600
+ 1023 c lys 111 19.264 -48.035 12.913 0.600 1.870
+ 1024 o lys 111 18.539 -49.018 13.014 -0.550 1.550 1.000
+ 1025 n asp 112 19.266 -47.183 11.870 -0.400 1.830
+ 1026 h asp 112 19.801 -46.338 11.908 0.250 0.800
+ 1027 ca asp 112 18.496 -47.523 10.672 0.100 2.265
+ 1028 cb asp 112 17.100 -46.852 10.687 0.000 2.235
+ 1029 cg asp 112 17.104 -45.331 10.784 0.140 1.870
+ 1030 od1 asp 112 18.082 -44.690 10.407 -0.570 1.660
+ 1031 od2 asp 112 16.101 -44.787 11.239 -0.570 1.660
+ 1032 c asp 112 19.299 -47.308 9.396 0.600 1.870
+ 1033 o asp 112 20.525 -47.331 9.425 -0.550 1.550 -1.000
+ 1034 n asn 113 18.578 -47.106 8.271 -0.400 1.830
+ 1035 h asn 113 17.577 -47.084 8.267 0.250 0.800
+ 1036 ca asn 113 19.301 -46.956 7.004 0.100 2.265
+ 1037 cb asn 113 18.341 -47.028 5.814 0.000 2.235
+ 1038 cg asn 113 17.485 -48.282 5.866 0.550 1.870
+ 1039 od1 asn 113 16.295 -48.234 6.152 -0.550 1.550
+ 1040 nd2 asn 113 18.146 -49.416 5.573 -0.600 1.830
+ 1041 hd21 asn 113 19.122 -49.409 5.359 0.300 0.800
+ 1042 hd22 asn 113 17.658 -50.289 5.574 0.300 0.800
+ 1043 c asn 113 20.166 -45.709 6.883 0.600 1.870
+ 1044 o asn 113 21.137 -45.688 6.137 -0.550 1.550 0.000
+ 1045 n ser 114 19.768 -44.674 7.648 -0.400 1.830
+ 1046 h ser 114 18.981 -44.761 8.260 0.250 0.800
+ 1047 ca ser 114 20.470 -43.400 7.506 0.100 2.265
+ 1048 cb ser 114 19.525 -42.324 6.978 0.250 2.235
+ 1049 og ser 114 19.110 -42.646 5.652 -0.650 1.550
+ 1050 hg ser 114 19.517 -42.003 5.086 0.400 0.760
+ 1051 c ser 114 21.172 -42.867 8.737 0.600 1.870
+ 1052 o ser 114 22.059 -42.030 8.630 -0.550 1.550 0.000
+ 1053 n asn 115 20.725 -43.350 9.912 -0.400 1.830
+ 1054 h asn 115 20.031 -44.068 9.962 0.250 0.800
+ 1055 ca asn 115 21.191 -42.664 11.116 0.100 2.265
+ 1056 cb asn 115 20.169 -41.626 11.608 0.000 2.235
+ 1057 cg asn 115 19.808 -40.607 10.546 0.550 1.870
+ 1058 od1 asn 115 20.610 -39.770 10.146 -0.550 1.550
+ 1059 nd2 asn 115 18.553 -40.743 10.083 -0.600 1.830
+ 1060 hd21 asn 115 18.235 -40.204 9.302 0.300 0.800
+ 1061 hd22 asn 115 17.914 -41.390 10.503 0.300 0.800
+ 1062 c asn 115 21.544 -43.580 12.268 0.600 1.870
+ 1063 o asn 115 21.108 -44.721 12.362 -0.550 1.550 0.000
+ 1064 n leu 116 22.352 -42.979 13.161 -0.400 1.830
+ 1065 h leu 116 22.693 -42.062 12.959 0.250 0.800
+ 1066 ca leu 116 22.605 -43.579 14.469 0.100 2.265
+ 1067 cb leu 116 24.077 -43.459 14.887 0.000 2.235
+ 1068 cg leu 116 25.155 -44.073 13.978 0.000 2.265
+ 1069 cd1 leu 116 24.758 -45.445 13.432 0.000 2.165
+ 1070 cd2 leu 116 25.645 -43.107 12.899 0.000 2.165
+ 1071 c leu 116 21.747 -42.895 15.517 0.600 1.870
+ 1072 o leu 116 21.354 -41.745 15.354 -0.550 1.550 0.000
+ 1073 n tyr 117 21.459 -43.654 16.591 -0.400 1.830
+ 1074 h tyr 117 21.795 -44.594 16.663 0.250 0.800
+ 1075 ca tyr 117 20.559 -43.103 17.603 0.100 2.265
+ 1076 cb tyr 117 19.117 -43.585 17.408 0.000 2.235
+ 1077 cg tyr 117 18.563 -43.199 16.055 0.000 2.040
+ 1078 cd1 tyr 117 18.533 -44.171 15.034 0.000 1.990
+ 1079 ce1 tyr 117 17.991 -43.831 13.787 0.000 1.990
+ 1080 cd2 tyr 117 18.087 -41.888 15.850 0.000 1.990
+ 1081 ce2 tyr 117 17.550 -41.547 14.597 0.000 1.990
+ 1082 cz tyr 117 17.504 -42.526 13.582 0.250 2.040
+ 1083 oh tyr 117 16.974 -42.200 12.351 -0.650 1.550
+ 1084 hh tyr 117 17.024 -42.960 11.781 0.400 0.760
+ 1085 c tyr 117 20.982 -43.425 19.019 0.600 1.870
+ 1086 o tyr 117 21.211 -44.575 19.376 -0.550 1.550 0.000
+ 1087 n met 118 21.042 -42.336 19.813 -0.400 1.830
+ 1088 h met 118 20.936 -41.419 19.427 0.250 0.800
+ 1089 ca met 118 21.259 -42.510 21.248 0.100 2.265
+ 1090 cb met 118 22.689 -42.124 21.642 0.000 2.235
+ 1091 cg met 118 23.719 -43.169 21.199 0.060 2.235
+ 1092 sd met 118 25.418 -42.677 21.514 -0.120 1.970
+ 1093 ce met 118 25.508 -41.361 20.293 0.060 2.165
+ 1094 c met 118 20.225 -41.770 22.072 0.600 1.870
+ 1095 o met 118 20.400 -40.637 22.510 -0.550 1.550 0.000
+ 1096 n val 119 19.115 -42.508 22.247 -0.400 1.830
+ 1097 h val 119 19.091 -43.426 21.852 0.250 0.800
+ 1098 ca val 119 17.985 -42.040 23.046 0.100 2.265
+ 1099 cb val 119 16.717 -42.836 22.693 0.000 2.265
+ 1100 cg1 val 119 15.461 -42.250 23.347 0.000 2.165
+ 1101 cg2 val 119 16.546 -42.961 21.179 0.000 2.165
+ 1102 c val 119 18.258 -42.079 24.540 0.600 1.870
+ 1103 o val 119 18.097 -43.086 25.219 -0.550 1.550 0.000
+ 1104 n met 120 18.697 -40.906 25.010 -0.400 1.830
+ 1105 h met 120 18.726 -40.130 24.380 0.250 0.800
+ 1106 ca met 120 19.033 -40.775 26.425 0.100 2.265
+ 1107 cb met 120 20.431 -40.154 26.550 0.000 2.235
+ 1108 cg met 120 20.682 -38.943 25.643 0.060 2.235
+ 1109 sd met 120 22.363 -38.312 25.778 -0.120 1.970
+ 1110 ce met 120 22.365 -37.312 24.286 0.060 2.165
+ 1111 c met 120 17.954 -40.030 27.197 0.600 1.870
+ 1112 o met 120 16.900 -39.731 26.654 -0.550 1.550 0.000
+ 1113 n glu 121 18.236 -39.747 28.485 -0.400 1.830
+ 1114 h glu 121 19.106 -40.011 28.906 0.250 0.800
+ 1115 ca glu 121 17.201 -39.068 29.273 0.100 2.265
+ 1116 cb glu 121 17.554 -39.077 30.759 0.000 2.235
+ 1117 cg glu 121 17.738 -40.469 31.360 0.000 2.235
+ 1118 cd glu 121 18.106 -40.337 32.826 0.140 1.870
+ 1119 oe1 glu 121 19.145 -39.747 33.130 -0.570 1.660
+ 1120 oe2 glu 121 17.354 -40.829 33.663 -0.570 1.660
+ 1121 c glu 121 16.933 -37.632 28.860 0.600 1.870
+ 1122 o glu 121 17.783 -36.957 28.292 -0.550 1.550 -1.000
+ 1123 n tyr 122 15.705 -37.196 29.208 -0.400 1.830
+ 1124 h tyr 122 15.066 -37.807 29.676 0.250 0.800
+ 1125 ca tyr 122 15.433 -35.769 29.058 0.100 2.265
+ 1126 cb tyr 122 14.054 -35.498 28.436 0.000 2.235
+ 1127 cg tyr 122 13.849 -34.019 28.159 0.000 2.040
+ 1128 cd1 tyr 122 14.734 -33.341 27.294 0.000 1.990
+ 1129 ce1 tyr 122 14.522 -31.978 27.032 0.000 1.990
+ 1130 cd2 tyr 122 12.765 -33.356 28.774 0.000 1.990
+ 1131 ce2 tyr 122 12.550 -31.993 28.504 0.000 1.990
+ 1132 cz tyr 122 13.429 -31.321 27.628 0.250 2.040
+ 1133 oh tyr 122 13.217 -29.987 27.337 -0.650 1.550
+ 1134 hh tyr 122 12.610 -29.609 27.961 0.400 0.760
+ 1135 c tyr 122 15.596 -34.999 30.348 0.600 1.870
+ 1136 o tyr 122 14.855 -35.142 31.315 -0.550 1.550 0.000
+ 1137 n val 123 16.614 -34.135 30.266 -0.400 1.830
+ 1138 h val 123 17.149 -34.104 29.422 0.250 0.800
+ 1139 ca val 123 16.793 -33.130 31.305 0.100 2.265
+ 1140 cb val 123 18.272 -33.079 31.731 0.000 2.265
+ 1141 cg1 val 123 19.211 -33.049 30.527 0.000 2.165
+ 1142 cg2 val 123 18.566 -31.946 32.712 0.000 2.165
+ 1143 c val 123 16.249 -31.786 30.848 0.600 1.870
+ 1144 o val 123 16.697 -31.182 29.880 -0.550 1.550 0.000
+ 1145 n ala 124 15.215 -31.370 31.599 -0.400 1.830
+ 1146 h ala 124 14.965 -31.881 32.422 0.250 0.800
+ 1147 ca ala 124 14.472 -30.175 31.203 0.100 2.265
+ 1148 cb ala 124 13.042 -30.244 31.747 0.000 2.165
+ 1149 c ala 124 15.086 -28.851 31.622 0.600 1.870
+ 1150 o ala 124 14.634 -27.792 31.209 -0.550 1.550 0.000
+ 1151 n gly 125 16.132 -28.962 32.469 -0.400 1.830
+ 1152 h gly 125 16.481 -29.858 32.742 0.250 0.800
+ 1153 ca gly 125 16.775 -27.749 32.969 0.100 2.235
+ 1154 c gly 125 17.745 -27.089 32.010 0.600 1.870
+ 1155 o gly 125 18.036 -25.905 32.116 -0.550 1.550 0.000
+ 1156 n gly 126 18.216 -27.899 31.045 -0.400 1.830
+ 1157 h gly 126 18.018 -28.878 31.054 0.250 0.800
+ 1158 ca gly 126 19.036 -27.293 29.996 0.100 2.235
+ 1159 c gly 126 20.485 -27.078 30.375 0.600 1.870
+ 1160 o gly 126 20.972 -27.574 31.384 -0.550 1.550 0.000
+ 1161 n glu 127 21.154 -26.309 29.496 -0.400 1.830
+ 1162 h glu 127 20.674 -25.872 28.734 0.250 0.800
+ 1163 ca glu 127 22.588 -26.109 29.690 0.100 2.265
+ 1164 cb glu 127 23.236 -25.725 28.358 0.000 2.235
+ 1165 cg glu 127 23.075 -26.825 27.300 0.000 2.235
+ 1166 cd glu 127 23.616 -26.404 25.944 0.140 1.870
+ 1167 oe1 glu 127 24.580 -25.645 25.890 -0.570 1.660
+ 1168 oe2 glu 127 23.067 -26.843 24.936 -0.570 1.660
+ 1169 c glu 127 22.943 -25.109 30.773 0.600 1.870
+ 1170 o glu 127 22.230 -24.145 31.023 -0.550 1.550 -1.000
+ 1171 n met 128 24.108 -25.393 31.394 -0.400 1.830
+ 1172 h met 128 24.637 -26.191 31.102 0.250 0.800
+ 1173 ca met 128 24.635 -24.483 32.412 0.100 2.265
+ 1174 cb met 128 25.760 -25.157 33.202 0.000 2.235
+ 1175 cg met 128 26.004 -24.528 34.577 0.060 2.235
+ 1176 sd met 128 27.407 -25.246 35.440 -0.120 1.970
+ 1177 ce met 128 28.689 -24.427 34.483 0.060 2.165
+ 1178 c met 128 25.091 -23.148 31.849 0.600 1.870
+ 1179 o met 128 25.141 -22.141 32.542 -0.550 1.550 0.000
+ 1180 n phe 129 25.370 -23.189 30.528 -0.400 1.830
+ 1181 h phe 129 25.376 -24.072 30.056 0.250 0.800
+ 1182 ca phe 129 25.623 -21.971 29.757 0.100 2.265
+ 1183 cb phe 129 25.961 -22.387 28.322 0.000 2.235
+ 1184 cg phe 129 26.634 -21.273 27.557 0.000 2.040
+ 1185 cd1 phe 129 25.858 -20.424 26.738 0.000 1.990
+ 1186 cd2 phe 129 28.032 -21.114 27.663 0.000 1.990
+ 1187 ce1 phe 129 26.494 -19.404 26.004 0.000 1.990
+ 1188 ce2 phe 129 28.669 -20.098 26.927 0.000 1.990
+ 1189 cz phe 129 27.894 -19.254 26.103 0.000 1.990
+ 1190 c phe 129 24.469 -20.972 29.786 0.600 1.870
+ 1191 o phe 129 24.652 -19.768 29.914 -0.550 1.550 0.000
+ 1192 n ser 130 23.260 -21.559 29.678 -0.400 1.830
+ 1193 h ser 130 23.196 -22.557 29.651 0.250 0.800
+ 1194 ca ser 130 22.046 -20.739 29.699 0.100 2.265
+ 1195 cb ser 130 20.869 -21.541 29.145 0.250 2.235
+ 1196 og ser 130 21.138 -21.921 27.791 -0.650 1.550
+ 1197 hg ser 130 21.876 -22.517 27.797 0.400 0.760
+ 1198 c ser 130 21.686 -20.142 31.050 0.600 1.870
+ 1199 o ser 130 20.969 -19.153 31.148 -0.550 1.550 0.000
+ 1200 n hsd 131 22.227 -20.788 32.097 -0.400 1.830
+ 1201 h hsd 131 22.832 -21.571 31.957 0.250 0.800
+ 1202 ca hsd 131 21.994 -20.232 33.428 0.100 2.265
+ 1203 cb hsd 131 21.876 -21.342 34.470 0.000 2.235
+ 1204 cg hsd 131 20.676 -22.192 34.142 0.100 2.040
+ 1205 nd1 hsd 131 19.405 -21.748 34.183 -0.400 1.720
+ 1206 ce1 hsd 131 18.602 -22.795 33.809 0.300 2.100
+ 1207 cd2 hsd 131 20.675 -23.529 33.739 0.100 2.100
+ 1208 ne2 hsd 131 19.386 -23.886 33.539 -0.400 1.720
+ 1209 he2 hsd 131 19.074 -24.773 33.272 0.300 0.800
+ 1210 c hsd 131 23.031 -19.219 33.855 0.600 1.870
+ 1211 o hsd 131 22.726 -18.212 34.478 -0.550 1.550 0.000
+ 1212 n leu 132 24.283 -19.531 33.473 -0.400 1.830
+ 1213 h leu 132 24.442 -20.336 32.904 0.250 0.800
+ 1214 ca leu 132 25.391 -18.666 33.873 0.100 2.265
+ 1215 cb leu 132 26.731 -19.313 33.513 0.000 2.235
+ 1216 cg leu 132 27.963 -18.544 34.002 0.000 2.265
+ 1217 cd1 leu 132 27.968 -18.331 35.518 0.000 2.165
+ 1218 cd2 leu 132 29.244 -19.215 33.525 0.000 2.165
+ 1219 c leu 132 25.300 -17.265 33.305 0.600 1.870
+ 1220 o leu 132 25.438 -16.282 34.019 -0.550 1.550 0.000
+ 1221 n arg 133 25.044 -17.225 31.984 -0.400 1.830
+ 1222 h arg 133 24.894 -18.071 31.470 0.250 0.800
+ 1223 ca arg 133 24.989 -15.917 31.331 0.100 2.265
+ 1224 cb arg 133 25.090 -16.058 29.805 0.000 2.235
+ 1225 cg arg 133 26.239 -16.943 29.293 0.000 2.235
+ 1226 cd arg 133 27.652 -16.489 29.674 0.100 2.235
+ 1227 ne arg 133 28.658 -17.369 29.072 -0.400 1.830
+ 1228 he arg 133 28.419 -17.883 28.247 0.300 0.800
+ 1229 cz arg 133 29.908 -17.457 29.582 0.500 1.870
+ 1230 nh1 arg 133 30.257 -16.761 30.658 -0.450 1.830
+ 1231 hh11 arg 133 29.614 -16.139 31.105 0.350 0.600
+ 1232 hh12 arg 133 31.179 -16.861 31.036 0.350 0.600
+ 1233 nh2 arg 133 30.810 -18.253 29.008 -0.450 1.830
+ 1234 hh21 arg 133 30.580 -18.775 28.187 0.350 0.600
+ 1235 hh22 arg 133 31.730 -18.332 29.400 0.350 0.600
+ 1236 c arg 133 23.781 -15.068 31.709 0.600 1.870
+ 1237 o arg 133 23.804 -13.846 31.633 -0.550 1.550 1.000
+ 1238 n arg 134 22.723 -15.785 32.145 -0.400 1.830
+ 1239 h arg 134 22.787 -16.780 32.233 0.250 0.800
+ 1240 ca arg 134 21.503 -15.085 32.542 0.100 2.265
+ 1241 cb arg 134 20.319 -16.045 32.477 0.000 2.235
+ 1242 cg arg 134 18.974 -15.348 32.255 0.000 2.235
+ 1243 cd arg 134 17.795 -16.324 32.216 0.100 2.235
+ 1244 ne arg 134 17.523 -16.894 33.534 -0.400 1.830
+ 1245 he arg 134 17.070 -16.322 34.220 0.300 0.800
+ 1246 cz arg 134 17.865 -18.166 33.846 0.500 1.870
+ 1247 nh1 arg 134 18.510 -18.950 32.982 -0.450 1.830
+ 1248 hh11 arg 134 18.760 -19.884 33.244 0.350 0.600
+ 1249 hh12 arg 134 18.762 -18.617 32.070 0.350 0.600
+ 1250 nh2 arg 134 17.550 -18.639 35.049 -0.450 1.830
+ 1251 hh21 arg 134 17.076 -18.055 35.709 0.350 0.600
+ 1252 hh22 arg 134 17.784 -19.581 35.294 0.350 0.600
+ 1253 c arg 134 21.580 -14.407 33.900 0.600 1.870
+ 1254 o arg 134 21.077 -13.310 34.108 -0.550 1.550 1.000
+ 1255 n ile 135 22.262 -15.117 34.817 -0.400 1.830
+ 1256 h ile 135 22.628 -16.018 34.580 0.250 0.800
+ 1257 ca ile 135 22.528 -14.509 36.122 0.100 2.265
+ 1258 cb ile 135 22.482 -15.604 37.210 0.000 2.265
+ 1259 cg2 ile 135 23.665 -16.568 37.064 0.000 2.165
+ 1260 cg1 ile 135 22.398 -15.052 38.639 0.000 2.235
+ 1261 cd1 ile 135 21.201 -14.120 38.847 0.000 2.165
+ 1262 c ile 135 23.811 -13.673 36.170 0.600 1.870
+ 1263 o ile 135 24.118 -12.999 37.148 -0.550 1.550 0.000
+ 1264 n gly 136 24.555 -13.756 35.048 -0.400 1.830
+ 1265 h gly 136 24.254 -14.314 34.276 0.250 0.800
+ 1266 ca gly 136 25.881 -13.146 35.025 0.100 2.235
+ 1267 c gly 136 26.924 -14.083 35.597 0.600 1.870
+ 1268 o gly 136 27.752 -14.654 34.898 -0.550 1.550 0.000
+ 1269 n arg 137 26.814 -14.213 36.932 -0.400 1.830
+ 1270 h arg 137 26.116 -13.685 37.414 0.250 0.800
+ 1271 ca arg 137 27.730 -15.096 37.646 0.100 2.265
+ 1272 cb arg 137 28.905 -14.295 38.239 0.000 2.235
+ 1273 cg arg 137 28.732 -13.556 39.586 0.000 2.235
+ 1274 cd arg 137 27.645 -12.473 39.703 0.100 2.235
+ 1275 ne arg 137 26.321 -13.058 39.925 -0.400 1.830
+ 1276 he arg 137 25.903 -13.641 39.227 0.300 0.800
+ 1277 cz arg 137 25.681 -12.923 41.107 0.500 1.870
+ 1278 nh1 arg 137 26.168 -12.152 42.081 -0.450 1.830
+ 1279 hh11 arg 137 27.022 -11.649 41.954 0.350 0.600
+ 1280 hh12 arg 137 25.676 -12.070 42.948 0.350 0.600
+ 1281 nh2 arg 137 24.540 -13.580 41.298 -0.450 1.830
+ 1282 hh21 arg 137 24.174 -14.170 40.576 0.350 0.600
+ 1283 hh22 arg 137 24.046 -13.490 42.163 0.350 0.600
+ 1284 c arg 137 27.055 -15.959 38.696 0.600 1.870
+ 1285 o arg 137 25.930 -15.715 39.119 -0.550 1.550 1.000
+ 1286 n phe 138 27.832 -16.968 39.119 -0.400 1.830
+ 1287 h phe 138 28.733 -17.100 38.709 0.250 0.800
+ 1288 ca phe 138 27.450 -17.701 40.321 0.100 2.265
+ 1289 cb phe 138 27.691 -19.212 40.161 0.000 2.235
+ 1290 cg phe 138 26.905 -19.848 39.028 0.000 2.040
+ 1291 cd1 phe 138 25.625 -19.374 38.659 0.000 1.990
+ 1292 cd2 phe 138 27.485 -20.947 38.358 0.000 1.990
+ 1293 ce1 phe 138 24.920 -20.008 37.616 0.000 1.990
+ 1294 ce2 phe 138 26.784 -21.584 37.313 0.000 1.990
+ 1295 cz phe 138 25.504 -21.110 36.956 0.000 1.990
+ 1296 c phe 138 28.253 -17.193 41.501 0.600 1.870
+ 1297 o phe 138 29.391 -16.762 41.357 -0.550 1.550 0.000
+ 1298 n ser 139 27.610 -17.280 42.680 -0.400 1.830
+ 1299 h ser 139 26.669 -17.615 42.727 0.250 0.800
+ 1300 ca ser 139 28.360 -17.024 43.911 0.100 2.265
+ 1301 cb ser 139 27.378 -16.724 45.046 0.250 2.235
+ 1302 og ser 139 26.365 -17.737 45.098 -0.650 1.550
+ 1303 hg ser 139 26.808 -18.563 45.242 0.400 0.760
+ 1304 c ser 139 29.278 -18.189 44.252 0.600 1.870
+ 1305 o ser 139 29.199 -19.241 43.632 -0.550 1.550 0.000
+ 1306 n glu 140 30.151 -17.966 45.256 -0.400 1.830
+ 1307 h glu 140 30.173 -17.089 45.736 0.250 0.800
+ 1308 ca glu 140 31.070 -19.058 45.605 0.100 2.265
+ 1309 cb glu 140 32.226 -18.585 46.501 0.000 2.235
+ 1310 cg glu 140 33.151 -17.595 45.786 0.000 2.235
+ 1311 cd glu 140 34.422 -17.383 46.591 0.140 1.870
+ 1312 oe1 glu 140 35.102 -18.363 46.889 -0.570 1.660
+ 1313 oe2 glu 140 34.735 -16.241 46.909 -0.570 1.660
+ 1314 c glu 140 30.491 -20.397 46.072 0.600 1.870
+ 1315 o glu 140 30.886 -21.417 45.523 -0.550 1.550 -1.000
+ 1316 n pro 141 29.541 -20.410 47.063 -0.250 1.830
+ 1317 cd pro 141 29.045 -19.306 47.888 0.100 2.235
+ 1318 ca pro 141 28.890 -21.686 47.425 0.100 2.265
+ 1319 cb pro 141 27.919 -21.291 48.543 0.000 2.235
+ 1320 cg pro 141 28.462 -19.988 49.116 0.000 2.235
+ 1321 c pro 141 28.169 -22.407 46.286 0.600 1.870
+ 1322 o pro 141 28.034 -23.623 46.271 -0.550 1.550 0.000
+ 1323 n his 142 27.714 -21.578 45.325 -0.400 1.830
+ 1324 h his 142 27.924 -20.603 45.380 0.250 0.800
+ 1325 ca his 142 27.019 -22.109 44.153 0.100 2.265
+ 1326 cb his 142 26.224 -20.962 43.516 0.000 2.235
+ 1327 cg his 142 25.207 -21.432 42.500 0.100 2.040
+ 1328 nd1 his 142 24.541 -20.575 41.703 -0.400 1.720
+ 1329 hd1 his 142 24.622 -19.600 41.686 0.300 0.800
+ 1330 cd2 his 142 24.779 -22.733 42.221 0.100 2.100
+ 1331 ne2 his 142 23.847 -22.651 41.246 -0.400 1.720
+ 1332 ce1 his 142 23.703 -21.326 40.925 0.300 2.100
+ 1333 c his 142 27.969 -22.773 43.163 0.600 1.870
+ 1334 o his 142 27.724 -23.855 42.643 -0.550 1.550 0.000
+ 1335 n ala 143 29.103 -22.073 42.969 -0.400 1.830
+ 1336 h ala 143 29.237 -21.217 43.466 0.250 0.800
+ 1337 ca ala 143 30.180 -22.631 42.151 0.100 2.265
+ 1338 cb ala 143 31.257 -21.572 41.898 0.000 2.165
+ 1339 c ala 143 30.834 -23.856 42.772 0.600 1.870
+ 1340 o ala 143 31.354 -24.721 42.084 -0.550 1.550 0.000
+ 1341 n arg 144 30.756 -23.888 44.119 -0.400 1.830
+ 1342 h arg 144 30.291 -23.150 44.608 0.250 0.800
+ 1343 ca arg 144 31.286 -25.020 44.873 0.100 2.265
+ 1344 cb arg 144 31.473 -24.603 46.329 0.000 2.235
+ 1345 cg arg 144 32.322 -25.560 47.164 0.000 2.235
+ 1346 cd arg 144 32.457 -25.068 48.602 0.100 2.235
+ 1347 ne arg 144 33.116 -23.763 48.642 -0.400 1.830
+ 1348 he arg 144 34.000 -23.643 48.190 0.300 0.800
+ 1349 cz arg 144 32.572 -22.740 49.333 0.500 1.870
+ 1350 nh1 arg 144 31.418 -22.883 49.979 -0.450 1.830
+ 1351 hh11 arg 144 31.042 -22.117 50.500 0.350 0.600
+ 1352 hh12 arg 144 30.926 -23.752 49.950 0.350 0.600
+ 1353 nh2 arg 144 33.194 -21.568 49.369 -0.450 1.830
+ 1354 hh21 arg 144 34.058 -21.449 48.879 0.350 0.600
+ 1355 hh22 arg 144 32.805 -20.803 49.883 0.350 0.600
+ 1356 c arg 144 30.428 -26.260 44.768 0.600 1.870
+ 1357 o arg 144 30.922 -27.378 44.698 -0.550 1.550 1.000
+ 1358 n phe 145 29.106 -26.002 44.719 -0.400 1.830
+ 1359 h phe 145 28.762 -25.066 44.817 0.250 0.800
+ 1360 ca phe 145 28.174 -27.110 44.521 0.100 2.265
+ 1361 cb phe 145 26.735 -26.586 44.625 0.000 2.235
+ 1362 cg phe 145 25.723 -27.710 44.575 0.000 2.040
+ 1363 cd1 phe 145 25.648 -28.634 45.641 0.000 1.990
+ 1364 cd2 phe 145 24.867 -27.810 43.457 0.000 1.990
+ 1365 ce1 phe 145 24.695 -29.669 45.592 0.000 1.990
+ 1366 ce2 phe 145 23.912 -28.843 43.406 0.000 1.990
+ 1367 cz phe 145 23.834 -29.756 44.478 0.000 1.990
+ 1368 c phe 145 28.411 -27.864 43.221 0.600 1.870
+ 1369 o phe 145 28.505 -29.084 43.198 -0.550 1.550 0.000
+ 1370 n tyr 146 28.540 -27.060 42.145 -0.400 1.830
+ 1371 h tyr 146 28.517 -26.066 42.257 0.250 0.800
+ 1372 ca tyr 146 28.765 -27.677 40.838 0.100 2.265
+ 1373 cb tyr 146 28.434 -26.684 39.711 0.000 2.235
+ 1374 cg tyr 146 26.960 -26.310 39.667 0.000 2.040
+ 1375 cd1 tyr 146 25.979 -27.246 40.061 0.000 1.990
+ 1376 ce1 tyr 146 24.623 -26.897 39.993 0.000 1.990
+ 1377 cd2 tyr 146 26.604 -25.025 39.203 0.000 1.990
+ 1378 ce2 tyr 146 25.245 -24.675 39.128 0.000 1.990
+ 1379 cz tyr 146 24.270 -25.616 39.528 0.250 2.040
+ 1380 oh tyr 146 22.934 -25.274 39.462 -0.650 1.550
+ 1381 hh tyr 146 22.402 -26.001 39.764 0.400 0.760
+ 1382 c tyr 146 30.144 -28.284 40.642 0.600 1.870
+ 1383 o tyr 146 30.304 -29.316 40.001 -0.550 1.550 0.000
+ 1384 n ala 147 31.137 -27.595 41.243 -0.400 1.830
+ 1385 h ala 147 30.923 -26.783 41.785 0.250 0.800
+ 1386 ca ala 147 32.521 -28.056 41.118 0.100 2.265
+ 1387 cb ala 147 33.503 -27.019 41.667 0.000 2.165
+ 1388 c ala 147 32.790 -29.373 41.816 0.600 1.870
+ 1389 o ala 147 33.477 -30.239 41.292 -0.550 1.550 0.000
+ 1390 n ala 148 32.178 -29.496 43.013 -0.400 1.830
+ 1391 h ala 148 31.656 -28.728 43.383 0.250 0.800
+ 1392 ca ala 148 32.277 -30.751 43.761 0.100 2.265
+ 1393 cb ala 148 31.577 -30.622 45.111 0.000 2.165
+ 1394 c ala 148 31.715 -31.965 43.042 0.600 1.870
+ 1395 o ala 148 32.233 -33.071 43.149 -0.550 1.550 0.000
+ 1396 n gln 149 30.644 -31.690 42.267 -0.400 1.830
+ 1397 h gln 149 30.283 -30.757 42.243 0.250 0.800
+ 1398 ca gln 149 30.073 -32.757 41.441 0.100 2.265
+ 1399 cb gln 149 28.719 -32.343 40.866 0.000 2.235
+ 1400 cg gln 149 27.733 -31.880 41.935 0.000 2.235
+ 1401 cd gln 149 26.399 -31.557 41.307 0.550 1.870
+ 1402 oe1 gln 149 25.959 -30.414 41.237 -0.550 1.550
+ 1403 ne2 gln 149 25.761 -32.647 40.859 -0.600 1.830
+ 1404 he21 gln 149 26.180 -33.554 40.913 0.300 0.800
+ 1405 he22 gln 149 24.850 -32.572 40.462 0.300 0.800
+ 1406 c gln 149 30.983 -33.232 40.321 0.600 1.870
+ 1407 o gln 149 30.980 -34.395 39.942 -0.550 1.550 0.000
+ 1408 n ile 150 31.784 -32.264 39.829 -0.400 1.830
+ 1409 h ile 150 31.745 -31.334 40.200 0.250 0.800
+ 1410 ca ile 150 32.764 -32.587 38.790 0.100 2.265
+ 1411 cb ile 150 33.120 -31.315 38.001 0.000 2.265
+ 1412 cg2 ile 150 34.121 -31.583 36.872 0.000 2.165
+ 1413 cg1 ile 150 31.855 -30.701 37.401 0.000 2.235
+ 1414 cd1 ile 150 31.204 -31.610 36.355 0.000 2.165
+ 1415 c ile 150 34.004 -33.302 39.310 0.600 1.870
+ 1416 o ile 150 34.617 -34.097 38.608 -0.550 1.550 0.000
+ 1417 n val 151 34.329 -33.017 40.592 -0.400 1.830
+ 1418 h val 151 33.786 -32.356 41.112 0.250 0.800
+ 1419 ca val 151 35.430 -33.758 41.217 0.100 2.265
+ 1420 cb val 151 35.823 -33.137 42.568 0.000 2.265
+ 1421 cg1 val 151 37.045 -33.828 43.177 0.000 2.165
+ 1422 cg2 val 151 36.088 -31.637 42.450 0.000 2.165
+ 1423 c val 151 35.109 -35.237 41.377 0.600 1.870
+ 1424 o val 151 35.937 -36.106 41.136 -0.550 1.550 0.000
+ 1425 n leu 152 33.832 -35.460 41.753 -0.400 1.830
+ 1426 h leu 152 33.235 -34.677 41.936 0.250 0.800
+ 1427 ca leu 152 33.324 -36.827 41.876 0.100 2.265
+ 1428 cb leu 152 32.004 -36.829 42.649 0.000 2.235
+ 1429 cg leu 152 32.145 -36.278 44.069 0.000 2.265
+ 1430 cd1 leu 152 30.787 -36.147 44.759 0.000 2.165
+ 1431 cd2 leu 152 33.142 -37.082 44.908 0.000 2.165
+ 1432 c leu 152 33.169 -37.579 40.565 0.600 1.870
+ 1433 o leu 152 33.483 -38.760 40.464 -0.550 1.550 0.000
+ 1434 n thr 153 32.695 -36.826 39.552 -0.400 1.830
+ 1435 h thr 153 32.450 -35.869 39.710 0.250 0.800
+ 1436 ca thr 153 32.548 -37.412 38.220 0.100 2.265
+ 1437 cb thr 153 31.740 -36.459 37.326 0.250 2.265
+ 1438 og1 thr 153 30.454 -36.235 37.910 -0.650 1.550
+ 1439 hg1 thr 153 30.020 -35.585 37.373 0.400 0.760
+ 1440 cg2 thr 153 31.577 -36.952 35.887 0.000 2.165
+ 1441 c thr 153 33.871 -37.810 37.583 0.600 1.870
+ 1442 o thr 153 34.000 -38.877 37.002 -0.550 1.550 0.000
+ 1443 n phe 154 34.861 -36.913 37.757 -0.400 1.830
+ 1444 h phe 154 34.693 -36.073 38.274 0.250 0.800
+ 1445 ca phe 154 36.198 -37.226 37.249 0.100 2.265
+ 1446 cb phe 154 37.013 -35.952 36.980 0.000 2.235
+ 1447 cg phe 154 36.477 -35.078 35.857 0.000 2.040
+ 1448 cd1 phe 154 35.524 -35.556 34.926 0.000 1.990
+ 1449 cd2 phe 154 36.978 -33.761 35.754 0.000 1.990
+ 1450 ce1 phe 154 35.074 -34.718 33.887 0.000 1.990
+ 1451 ce2 phe 154 36.535 -32.920 34.713 0.000 1.990
+ 1452 cz phe 154 35.587 -33.408 33.790 0.000 1.990
+ 1453 c phe 154 37.003 -38.183 38.117 0.600 1.870
+ 1454 o phe 154 37.969 -38.781 37.664 -0.550 1.550 0.000
+ 1455 n glu 155 36.547 -38.343 39.377 -0.400 1.830
+ 1456 h glu 155 35.768 -37.807 39.706 0.250 0.800
+ 1457 ca glu 155 37.133 -39.401 40.207 0.100 2.265
+ 1458 cb glu 155 36.755 -39.175 41.679 0.000 2.235
+ 1459 cg glu 155 37.416 -40.129 42.681 0.000 2.235
+ 1460 cd glu 155 37.131 -39.687 44.107 0.140 1.870
+ 1461 oe1 glu 155 38.070 -39.289 44.791 -0.570 1.660
+ 1462 oe2 glu 155 35.979 -39.737 44.538 -0.570 1.660
+ 1463 c glu 155 36.733 -40.785 39.709 0.600 1.870
+ 1464 o glu 155 37.532 -41.711 39.615 -0.550 1.550 -1.000
+ 1465 n tyr 156 35.441 -40.829 39.325 -0.400 1.830
+ 1466 h tyr 156 34.859 -40.027 39.460 0.250 0.800
+ 1467 ca tyr 156 34.883 -41.993 38.645 0.100 2.265
+ 1468 cb tyr 156 33.364 -41.792 38.541 0.000 2.235
+ 1469 cg tyr 156 32.675 -42.960 37.878 0.000 2.040
+ 1470 cd1 tyr 156 32.210 -42.807 36.555 0.000 1.990
+ 1471 ce1 tyr 156 31.593 -43.896 35.924 0.000 1.990
+ 1472 cd2 tyr 156 32.520 -44.164 38.593 0.000 1.990
+ 1473 ce2 tyr 156 31.902 -45.252 37.960 0.000 1.990
+ 1474 cz tyr 156 31.467 -45.110 36.628 0.250 2.040
+ 1475 oh tyr 156 30.918 -46.199 35.988 -0.650 1.550
+ 1476 hh tyr 156 30.920 -46.044 35.052 0.400 0.760
+ 1477 c tyr 156 35.527 -42.281 37.294 0.600 1.870
+ 1478 o tyr 156 35.929 -43.401 37.006 -0.550 1.550 0.000
+ 1479 n leu 157 35.616 -41.209 36.478 -0.400 1.830
+ 1480 h leu 157 35.328 -40.311 36.809 0.250 0.800
+ 1481 ca leu 157 36.150 -41.390 35.126 0.100 2.265
+ 1482 cb leu 157 35.944 -40.144 34.256 0.000 2.235
+ 1483 cg leu 157 34.480 -39.776 33.987 0.000 2.265
+ 1484 cd1 leu 157 34.369 -38.537 33.096 0.000 2.165
+ 1485 cd2 leu 157 33.675 -40.943 33.412 0.000 2.165
+ 1486 c leu 157 37.608 -41.803 35.078 0.600 1.870
+ 1487 o leu 157 37.995 -42.669 34.307 -0.550 1.550 0.000
+ 1488 n his 158 38.404 -41.159 35.951 -0.400 1.830
+ 1489 h his 158 38.017 -40.512 36.610 0.250 0.800
+ 1490 ca his 158 39.842 -41.431 35.892 0.100 2.265
+ 1491 cb his 158 40.631 -40.291 36.541 0.000 2.235
+ 1492 cg his 158 40.391 -38.972 35.829 0.100 2.040
+ 1493 nd1 his 158 39.746 -38.830 34.651 -0.400 1.720
+ 1494 hd1 his 158 39.361 -39.539 34.093 0.300 0.800
+ 1495 cd2 his 158 40.782 -37.708 36.274 0.100 2.100
+ 1496 ne2 his 158 40.363 -36.802 35.360 -0.400 1.720
+ 1497 ce1 his 158 39.726 -37.493 34.359 0.300 2.100
+ 1498 c his 158 40.273 -42.781 36.443 0.600 1.870
+ 1499 o his 158 41.282 -43.342 36.031 -0.550 1.550 0.000
+ 1500 n ser 159 39.433 -43.299 37.362 -0.400 1.830
+ 1501 h ser 159 38.642 -42.769 37.669 0.250 0.800
+ 1502 ca ser 159 39.616 -44.686 37.800 0.100 2.265
+ 1503 cb ser 159 38.714 -44.969 39.000 0.250 2.235
+ 1504 og ser 159 38.955 -46.289 39.495 -0.650 1.550
+ 1505 hg ser 159 38.200 -46.522 40.019 0.400 0.760
+ 1506 c ser 159 39.364 -45.701 36.694 0.600 1.870
+ 1507 o ser 159 40.018 -46.731 36.589 -0.550 1.550 0.000
+ 1508 n leu 160 38.389 -45.315 35.851 -0.400 1.830
+ 1509 h leu 160 37.928 -44.443 36.013 0.250 0.800
+ 1510 ca leu 160 38.024 -46.114 34.682 0.100 2.265
+ 1511 cb leu 160 36.550 -45.870 34.355 0.000 2.235
+ 1512 cg leu 160 35.491 -46.656 35.136 0.000 2.265
+ 1513 cd1 leu 160 35.623 -46.628 36.662 0.000 2.165
+ 1514 cd2 leu 160 34.112 -46.176 34.699 0.000 2.165
+ 1515 c leu 160 38.865 -45.831 33.444 0.600 1.870
+ 1516 o leu 160 38.464 -46.145 32.331 -0.550 1.550 0.000
+ 1517 n asp 161 40.042 -45.206 33.693 -0.400 1.830
+ 1518 h asp 161 40.295 -45.010 34.639 0.250 0.800
+ 1519 ca asp 161 41.015 -44.866 32.646 0.100 2.265
+ 1520 cb asp 161 41.735 -46.125 32.124 0.000 2.235
+ 1521 cg asp 161 42.319 -46.927 33.277 0.140 1.870
+ 1522 od1 asp 161 43.301 -46.485 33.871 -0.570 1.660
+ 1523 od2 asp 161 41.784 -47.993 33.579 -0.570 1.660
+ 1524 c asp 161 40.497 -43.982 31.514 0.600 1.870
+ 1525 o asp 161 40.971 -44.014 30.384 -0.550 1.550 -1.000
+ 1526 n leu 162 39.476 -43.189 31.889 -0.400 1.830
+ 1527 h leu 162 39.183 -43.199 32.843 0.250 0.800
+ 1528 ca leu 162 38.828 -42.296 30.933 0.100 2.265
+ 1529 cb leu 162 37.312 -42.317 31.137 0.000 2.235
+ 1530 cg leu 162 36.634 -43.612 30.693 0.000 2.265
+ 1531 cd1 leu 162 35.311 -43.847 31.421 0.000 2.165
+ 1532 cd2 leu 162 36.431 -43.643 29.179 0.000 2.165
+ 1533 c leu 162 39.323 -40.872 31.036 0.600 1.870
+ 1534 o leu 162 39.506 -40.316 32.113 -0.550 1.550 0.000
+ 1535 n ile 163 39.502 -40.312 29.830 -0.400 1.830
+ 1536 h ile 163 39.372 -40.862 29.005 0.250 0.800
+ 1537 ca ile 163 39.752 -38.879 29.733 0.100 2.265
+ 1538 cb ile 163 41.119 -38.631 29.053 0.000 2.265
+ 1539 cg2 ile 163 41.111 -39.016 27.562 0.000 2.165
+ 1540 cg1 ile 163 41.607 -37.194 29.252 0.000 2.235
+ 1541 cd1 ile 163 43.002 -36.949 28.680 0.000 2.165
+ 1542 c ile 163 38.584 -38.203 29.030 0.600 1.870
+ 1543 o ile 163 38.023 -38.729 28.076 -0.550 1.550 0.000
+ 1544 n tyr 164 38.203 -37.038 29.580 -0.400 1.830
+ 1545 h tyr 164 38.730 -36.602 30.313 0.250 0.800
+ 1546 ca tyr 164 36.953 -36.467 29.084 0.100 2.265
+ 1547 cb tyr 164 36.145 -35.931 30.280 0.000 2.235
+ 1548 cg tyr 164 34.822 -35.325 29.873 0.000 2.040
+ 1549 cd1 tyr 164 34.574 -33.996 30.261 0.000 1.990
+ 1550 ce1 tyr 164 33.376 -33.388 29.870 0.000 1.990
+ 1551 cd2 tyr 164 33.886 -36.075 29.125 0.000 1.990
+ 1552 ce2 tyr 164 32.689 -35.459 28.721 0.000 1.990
+ 1553 cz tyr 164 32.461 -34.116 29.087 0.250 2.040
+ 1554 oh tyr 164 31.314 -33.481 28.667 -0.650 1.550
+ 1555 hh tyr 164 31.378 -32.558 28.878 0.400 0.760
+ 1556 c tyr 164 37.121 -35.470 27.943 0.600 1.870
+ 1557 o tyr 164 36.419 -35.538 26.941 -0.550 1.550 0.000
+ 1558 n arg 165 38.104 -34.559 28.135 -0.400 1.830
+ 1559 h arg 165 38.598 -34.579 29.006 0.250 0.800
+ 1560 ca arg 165 38.512 -33.602 27.089 0.100 2.265
+ 1561 cb arg 165 39.141 -34.299 25.870 0.000 2.235
+ 1562 cg arg 165 40.307 -35.230 26.200 0.000 2.235
+ 1563 cd arg 165 40.971 -35.817 24.953 0.100 2.235
+ 1564 ne arg 165 40.044 -36.617 24.152 -0.400 1.830
+ 1565 he arg 165 39.098 -36.749 24.453 0.300 0.800
+ 1566 cz arg 165 40.450 -37.182 22.994 0.500 1.870
+ 1567 nh1 arg 165 41.699 -37.057 22.557 -0.450 1.830
+ 1568 hh11 arg 165 41.965 -37.490 21.694 0.350 0.600
+ 1569 hh12 arg 165 42.381 -36.540 23.081 0.350 0.600
+ 1570 nh2 arg 165 39.588 -37.887 22.266 -0.450 1.830
+ 1571 hh21 arg 165 38.641 -37.981 22.579 0.350 0.600
+ 1572 hh22 arg 165 39.880 -38.322 21.413 0.350 0.600
+ 1573 c arg 165 37.499 -32.571 26.595 0.600 1.870
+ 1574 o arg 165 37.785 -31.814 25.673 -0.550 1.550 1.000
+ 1575 n asp 166 36.307 -32.577 27.231 -0.400 1.830
+ 1576 h asp 166 36.131 -33.235 27.963 0.250 0.800
+ 1577 ca asp 166 35.243 -31.713 26.716 0.100 2.265
+ 1578 cb asp 166 34.371 -32.487 25.714 0.000 2.235
+ 1579 cg asp 166 33.743 -31.571 24.668 0.140 1.870
+ 1580 od1 asp 166 34.251 -30.473 24.440 -0.570 1.660
+ 1581 od2 asp 166 32.744 -31.971 24.075 -0.570 1.660
+ 1582 c asp 166 34.408 -31.054 27.798 0.600 1.870
+ 1583 o asp 166 33.182 -31.044 27.777 -0.550 1.550 -1.000
+ 1584 n leu 167 35.154 -30.505 28.773 -0.400 1.830
+ 1585 h leu 167 36.152 -30.499 28.702 0.250 0.800
+ 1586 ca leu 167 34.454 -29.820 29.855 0.100 2.265
+ 1587 cb leu 167 35.184 -30.036 31.185 0.000 2.235
+ 1588 cg leu 167 34.423 -29.523 32.414 0.000 2.265
+ 1589 cd1 leu 167 33.099 -30.261 32.621 0.000 2.165
+ 1590 cd2 leu 167 35.290 -29.550 33.671 0.000 2.165
+ 1591 c leu 167 34.272 -28.349 29.554 0.600 1.870
+ 1592 o leu 167 35.227 -27.613 29.348 -0.550 1.550 0.000
+ 1593 n lys 168 32.976 -27.982 29.532 -0.400 1.830
+ 1594 h lys 168 32.281 -28.687 29.666 0.250 0.800
+ 1595 ca lys 168 32.542 -26.607 29.283 0.100 2.265
+ 1596 cb lys 168 32.770 -26.250 27.800 0.000 2.235
+ 1597 cg lys 168 32.207 -27.209 26.749 0.000 2.235
+ 1598 cd lys 168 32.662 -26.765 25.359 0.000 2.235
+ 1599 ce lys 168 32.147 -27.638 24.215 0.250 2.235
+ 1600 nz lys 168 32.581 -27.045 22.943 -0.300 1.650
+ 1601 hz1 lys 168 33.609 -26.877 22.968 0.350 0.600
+ 1602 hz2 lys 168 32.089 -26.138 22.811 0.350 0.600
+ 1603 hz3 lys 168 32.342 -27.683 22.158 0.350 0.600
+ 1604 c lys 168 31.093 -26.449 29.738 0.600 1.870
+ 1605 o lys 168 30.386 -27.442 29.860 -0.550 1.550 1.000
+ 1606 n pro 169 30.661 -25.185 30.020 -0.250 1.830
+ 1607 cd pro 169 31.449 -23.954 30.013 0.100 2.235
+ 1608 ca pro 169 29.272 -24.937 30.451 0.100 2.265
+ 1609 cb pro 169 29.200 -23.409 30.508 0.000 2.235
+ 1610 cg pro 169 30.625 -22.975 30.831 0.000 2.235
+ 1611 c pro 169 28.177 -25.549 29.587 0.600 1.870
+ 1612 o pro 169 27.112 -25.927 30.064 -0.550 1.550 0.000
+ 1613 n glu 170 28.515 -25.642 28.288 -0.400 1.830
+ 1614 h glu 170 29.409 -25.310 27.981 0.250 0.800
+ 1615 ca glu 170 27.585 -26.236 27.329 0.100 2.265
+ 1616 cb glu 170 27.997 -25.933 25.886 0.000 2.235
+ 1617 cg glu 170 28.238 -24.454 25.564 0.000 2.235
+ 1618 cd glu 170 29.712 -24.117 25.706 0.140 1.870
+ 1619 oe1 glu 170 30.114 -23.649 26.769 -0.570 1.660
+ 1620 oe2 glu 170 30.450 -24.316 24.742 -0.570 1.660
+ 1621 c glu 170 27.377 -27.735 27.473 0.600 1.870
+ 1622 o glu 170 26.310 -28.267 27.197 -0.550 1.550 -1.000
+ 1623 n asn 171 28.452 -28.398 27.936 -0.400 1.830
+ 1624 h asn 171 29.292 -27.903 28.159 0.250 0.800
+ 1625 ca asn 171 28.343 -29.836 28.189 0.100 2.265
+ 1626 cb asn 171 29.704 -30.509 28.002 0.000 2.235
+ 1627 cg asn 171 30.041 -30.621 26.525 0.550 1.870
+ 1628 od1 asn 171 29.957 -29.667 25.757 -0.550 1.550
+ 1629 nd2 asn 171 30.429 -31.855 26.167 -0.600 1.830
+ 1630 hd21 asn 171 30.435 -32.592 26.846 0.300 0.800
+ 1631 hd22 asn 171 30.732 -32.048 25.232 0.300 0.800
+ 1632 c asn 171 27.759 -30.200 29.548 0.600 1.870
+ 1633 o asn 171 27.724 -31.355 29.950 -0.550 1.550 0.000
+ 1634 n leu 172 27.302 -29.144 30.243 -0.400 1.830
+ 1635 h leu 172 27.337 -28.221 29.860 0.250 0.800
+ 1636 ca leu 172 26.707 -29.372 31.553 0.100 2.265
+ 1637 cb leu 172 27.437 -28.501 32.574 0.000 2.235
+ 1638 cg leu 172 28.867 -29.005 32.785 0.000 2.265
+ 1639 cd1 leu 172 29.774 -27.970 33.449 0.000 2.165
+ 1640 cd2 leu 172 28.859 -30.330 33.543 0.000 2.165
+ 1641 c leu 172 25.215 -29.127 31.535 0.600 1.870
+ 1642 o leu 172 24.738 -28.149 30.976 -0.550 1.550 0.000
+ 1643 n leu 173 24.500 -30.085 32.150 -0.400 1.830
+ 1644 h leu 173 24.961 -30.858 32.586 0.250 0.800
+ 1645 ca leu 173 23.040 -30.004 32.129 0.100 2.265
+ 1646 cb leu 173 22.440 -31.141 31.305 0.000 2.235
+ 1647 cg leu 173 22.829 -31.162 29.827 0.000 2.265
+ 1648 cd1 leu 173 22.529 -32.524 29.210 0.000 2.165
+ 1649 cd2 leu 173 22.165 -30.040 29.029 0.000 2.165
+ 1650 c leu 173 22.461 -30.054 33.523 0.600 1.870
+ 1651 o leu 173 22.604 -31.036 34.237 -0.550 1.550 0.000
+ 1652 n ile 174 21.799 -28.947 33.886 -0.400 1.830
+ 1653 h ile 174 21.648 -28.213 33.224 0.250 0.800
+ 1654 ca ile 174 21.242 -28.904 35.237 0.100 2.265
+ 1655 cb ile 174 21.176 -27.453 35.735 0.000 2.265
+ 1656 cg2 ile 174 20.685 -27.388 37.186 0.000 2.165
+ 1657 cg1 ile 174 22.569 -26.828 35.621 0.000 2.235
+ 1658 cd1 ile 174 22.631 -25.387 36.124 0.000 2.165
+ 1659 c ile 174 19.895 -29.599 35.327 0.600 1.870
+ 1660 o ile 174 18.910 -29.180 34.734 -0.550 1.550 0.000
+ 1661 n asp 175 19.910 -30.701 36.098 -0.400 1.830
+ 1662 h asp 175 20.738 -30.965 36.594 0.250 0.800
+ 1663 ca asp 175 18.671 -31.463 36.233 0.100 2.265
+ 1664 cb asp 175 18.966 -32.915 36.653 0.000 2.235
+ 1665 cg asp 175 19.729 -32.997 37.964 0.140 1.870
+ 1666 od1 asp 175 19.154 -32.677 39.002 -0.570 1.660
+ 1667 od2 asp 175 20.896 -33.390 37.931 -0.570 1.660
+ 1668 c asp 175 17.618 -30.796 37.099 0.600 1.870
+ 1669 o asp 175 17.814 -29.719 37.649 -0.550 1.550 -1.000
+ 1670 n gln 176 16.471 -31.500 37.173 -0.400 1.830
+ 1671 h gln 176 16.403 -32.389 36.721 0.250 0.800
+ 1672 ca gln 176 15.293 -30.942 37.839 0.100 2.265
+ 1673 cb gln 176 14.032 -31.770 37.539 0.000 2.235
+ 1674 cg gln 176 13.584 -31.827 36.070 0.000 2.235
+ 1675 cd gln 176 14.471 -32.744 35.251 0.550 1.870
+ 1676 oe1 gln 176 15.292 -32.311 34.452 -0.550 1.550
+ 1677 ne2 gln 176 14.256 -34.049 35.493 -0.600 1.830
+ 1678 he21 gln 176 13.575 -34.345 36.165 0.300 0.800
+ 1679 he22 gln 176 14.775 -34.746 35.001 0.300 0.800
+ 1680 c gln 176 15.403 -30.721 39.339 0.600 1.870
+ 1681 o gln 176 14.552 -30.082 39.943 -0.550 1.550 0.000
+ 1682 n gln 177 16.486 -31.281 39.919 -0.400 1.830
+ 1683 h gln 177 17.155 -31.808 39.390 0.250 0.800
+ 1684 ca gln 177 16.686 -31.035 41.346 0.100 2.265
+ 1685 cb gln 177 16.842 -32.351 42.110 0.000 2.235
+ 1686 cg gln 177 15.788 -33.399 41.728 0.000 2.235
+ 1687 cd gln 177 15.840 -34.616 42.639 0.550 1.870
+ 1688 oe1 gln 177 14.813 -35.151 43.039 -0.550 1.550
+ 1689 ne2 gln 177 17.078 -35.041 42.956 -0.600 1.830
+ 1690 he21 gln 177 17.172 -35.839 43.551 0.300 0.800
+ 1691 he22 gln 177 17.906 -34.591 42.623 0.300 0.800
+ 1692 c gln 177 17.829 -30.086 41.677 0.600 1.870
+ 1693 o gln 177 18.220 -29.945 42.829 -0.550 1.550 0.000
+ 1694 n gly 178 18.341 -29.444 40.606 -0.400 1.830
+ 1695 h gly 178 18.001 -29.660 39.692 0.250 0.800
+ 1696 ca gly 178 19.403 -28.457 40.796 0.100 2.235
+ 1697 c gly 178 20.833 -28.968 40.697 0.600 1.870
+ 1698 o gly 178 21.789 -28.205 40.780 -0.550 1.550 0.000
+ 1699 n tyr 179 20.932 -30.299 40.515 -0.400 1.830
+ 1700 h tyr 179 20.098 -30.837 40.386 0.250 0.800
+ 1701 ca tyr 179 22.244 -30.923 40.328 0.100 2.265
+ 1702 cb tyr 179 22.199 -32.382 40.807 0.000 2.235
+ 1703 cg tyr 179 22.183 -32.495 42.315 0.000 2.040
+ 1704 cd1 tyr 179 21.006 -32.201 43.035 0.000 1.990
+ 1705 ce1 tyr 179 21.016 -32.311 44.435 0.000 1.990
+ 1706 cd2 tyr 179 23.364 -32.912 42.964 0.000 1.990
+ 1707 ce2 tyr 179 23.375 -33.030 44.363 0.000 1.990
+ 1708 cz tyr 179 22.204 -32.714 45.079 0.250 2.040
+ 1709 oh tyr 179 22.228 -32.804 46.454 -0.650 1.550
+ 1710 hh tyr 179 21.460 -32.374 46.812 0.400 0.760
+ 1711 c tyr 179 22.669 -30.844 38.871 0.600 1.870
+ 1712 o tyr 179 22.001 -30.215 38.062 -0.550 1.550 0.000
+ 1713 n ile 180 23.803 -31.502 38.561 -0.400 1.830
+ 1714 h ile 180 24.334 -31.987 39.248 0.250 0.800
+ 1715 ca ile 180 24.228 -31.512 37.163 0.100 2.265
+ 1716 cb ile 180 25.500 -30.679 36.931 0.000 2.265
+ 1717 cg2 ile 180 25.209 -29.207 37.220 0.000 2.165
+ 1718 cg1 ile 180 26.696 -31.190 37.738 0.000 2.235
+ 1719 cd1 ile 180 27.947 -30.337 37.559 0.000 2.165
+ 1720 c ile 180 24.377 -32.904 36.578 0.600 1.870
+ 1721 o ile 180 24.353 -33.917 37.270 -0.550 1.550 0.000
+ 1722 n gln 181 24.508 -32.865 35.240 -0.400 1.830
+ 1723 h gln 181 24.531 -31.967 34.801 0.250 0.800
+ 1724 ca gln 181 24.432 -34.061 34.411 0.100 2.265
+ 1725 cb gln 181 22.960 -34.333 34.065 0.000 2.235
+ 1726 cg gln 181 22.602 -35.771 33.676 0.000 2.235
+ 1727 cd gln 181 22.591 -36.674 34.894 0.550 1.870
+ 1728 oe1 gln 181 23.392 -36.549 35.811 -0.550 1.550
+ 1729 ne2 gln 181 21.632 -37.612 34.861 -0.600 1.830
+ 1730 he21 gln 181 21.607 -38.283 35.602 0.300 0.800
+ 1731 he22 gln 181 20.957 -37.655 34.122 0.300 0.800
+ 1732 c gln 181 25.259 -33.855 33.157 0.600 1.870
+ 1733 o gln 181 24.924 -33.057 32.291 -0.550 1.550 0.000
+ 1734 n val 182 26.386 -34.585 33.124 -0.400 1.830
+ 1735 h val 182 26.552 -35.293 33.808 0.250 0.800
+ 1736 ca val 182 27.360 -34.312 32.069 0.100 2.265
+ 1737 cb val 182 28.792 -34.564 32.572 0.000 2.265
+ 1738 cg1 val 182 29.834 -34.012 31.594 0.000 2.165
+ 1739 cg2 val 182 29.012 -34.002 33.979 0.000 2.165
+ 1740 c val 182 27.081 -35.085 30.791 0.600 1.870
+ 1741 o val 182 26.882 -36.295 30.795 -0.550 1.550 0.000
+ 1742 n thr 183 27.057 -34.302 29.697 -0.400 1.830
+ 1743 h thr 183 27.274 -33.328 29.773 0.250 0.800
+ 1744 ca thr 183 26.683 -34.890 28.416 0.100 2.265
+ 1745 cb thr 183 25.442 -34.164 27.876 0.250 2.265
+ 1746 og1 thr 183 24.820 -34.920 26.831 -0.650 1.550
+ 1747 hg1 thr 183 24.130 -34.376 26.476 0.400 0.760
+ 1748 cg2 thr 183 25.745 -32.733 27.416 0.000 2.165
+ 1749 c thr 183 27.804 -34.907 27.392 0.600 1.870
+ 1750 o thr 183 28.842 -34.278 27.562 -0.550 1.550 0.000
+ 1751 n asp 184 27.508 -35.664 26.311 -0.400 1.830
+ 1752 h asp 184 26.610 -36.106 26.294 0.250 0.800
+ 1753 ca asp 184 28.369 -35.752 25.132 0.100 2.265
+ 1754 cb asp 184 28.450 -34.407 24.404 0.000 2.235
+ 1755 cg asp 184 28.213 -34.592 22.922 0.140 1.870
+ 1756 od1 asp 184 29.076 -35.137 22.237 -0.570 1.660
+ 1757 od2 asp 184 27.154 -34.179 22.457 -0.570 1.660
+ 1758 c asp 184 29.743 -36.340 25.366 0.600 1.870
+ 1759 o asp 184 30.695 -35.664 25.736 -0.550 1.550 -1.000
+ 1760 n phe 185 29.785 -37.658 25.119 -0.400 1.830
+ 1761 h phe 185 28.972 -38.112 24.750 0.250 0.800
+ 1762 ca phe 185 31.052 -38.369 25.270 0.100 2.265
+ 1763 cb phe 185 30.830 -39.682 26.023 0.000 2.235
+ 1764 cg phe 185 30.681 -39.404 27.500 0.000 2.040
+ 1765 cd1 phe 185 29.409 -39.113 28.039 0.000 1.990
+ 1766 cd2 phe 185 31.832 -39.442 28.318 0.000 1.990
+ 1767 ce1 phe 185 29.286 -38.853 29.418 0.000 1.990
+ 1768 ce2 phe 185 31.711 -39.185 29.697 0.000 1.990
+ 1769 cz phe 185 30.439 -38.891 30.230 0.000 1.990
+ 1770 c phe 185 31.806 -38.615 23.975 0.600 1.870
+ 1771 o phe 185 32.727 -39.421 23.921 -0.550 1.550 0.000
+ 1772 n gly 186 31.382 -37.869 22.933 -0.400 1.830
+ 1773 h gly 186 30.594 -37.260 23.028 0.250 0.800
+ 1774 ca gly 186 32.043 -37.999 21.634 0.100 2.235
+ 1775 c gly 186 33.520 -37.651 21.642 0.600 1.870
+ 1776 o gly 186 34.348 -38.345 21.068 -0.550 1.550 0.000
+ 1777 n phe 187 33.812 -36.543 22.351 -0.400 1.830
+ 1778 h phe 187 33.085 -36.027 22.804 0.250 0.800
+ 1779 ca phe 187 35.213 -36.135 22.469 0.100 2.265
+ 1780 cb phe 187 35.316 -34.636 22.779 0.000 2.235
+ 1781 cg phe 187 35.111 -33.752 21.561 0.000 2.040
+ 1782 cd1 phe 187 34.156 -34.071 20.566 0.000 1.990
+ 1783 cd2 phe 187 35.896 -32.583 21.456 0.000 1.990
+ 1784 ce1 phe 187 33.988 -33.220 19.458 0.000 1.990
+ 1785 ce2 phe 187 35.730 -31.726 20.349 0.000 1.990
+ 1786 cz phe 187 34.779 -32.056 19.359 0.000 1.990
+ 1787 c phe 187 36.031 -36.925 23.477 0.600 1.870
+ 1788 o phe 187 37.251 -36.832 23.502 -0.550 1.550 0.000
+ 1789 n ala 188 35.315 -37.721 24.299 -0.400 1.830
+ 1790 h ala 188 34.324 -37.807 24.195 0.250 0.800
+ 1791 ca ala 188 36.030 -38.548 25.270 0.100 2.265
+ 1792 cb ala 188 35.085 -38.994 26.387 0.000 2.165
+ 1793 c ala 188 36.699 -39.767 24.656 0.600 1.870
+ 1794 o ala 188 36.398 -40.177 23.540 -0.550 1.550 0.000
+ 1795 n lys 189 37.643 -40.314 25.452 -0.400 1.830
+ 1796 h lys 189 37.854 -39.894 26.335 0.250 0.800
+ 1797 ca lys 189 38.422 -41.461 24.985 0.100 2.265
+ 1798 cb lys 189 39.599 -40.964 24.130 0.000 2.235
+ 1799 cg lys 189 40.311 -42.050 23.318 0.000 2.235
+ 1800 cd lys 189 41.496 -41.514 22.516 0.000 2.235
+ 1801 ce lys 189 42.250 -42.626 21.784 0.250 2.235
+ 1802 nz lys 189 43.446 -42.068 21.142 -0.300 1.650
+ 1803 hz1 lys 189 44.049 -42.840 20.794 0.350 0.600
+ 1804 hz2 lys 189 43.985 -41.497 21.828 0.350 0.600
+ 1805 hz3 lys 189 43.164 -41.465 20.339 0.350 0.600
+ 1806 c lys 189 38.918 -42.298 26.155 0.600 1.870
+ 1807 o lys 189 39.168 -41.778 27.234 -0.550 1.550 1.000
+ 1808 n arg 190 39.058 -43.615 25.903 -0.400 1.830
+ 1809 h arg 190 38.845 -43.996 25.003 0.250 0.800
+ 1810 ca arg 190 39.672 -44.418 26.960 0.100 2.265
+ 1811 cb arg 190 38.861 -45.680 27.268 0.000 2.235
+ 1812 cg arg 190 39.290 -46.262 28.620 0.000 2.235
+ 1813 cd arg 190 38.643 -47.593 28.980 0.100 2.235
+ 1814 ne arg 190 39.118 -48.039 30.287 -0.400 1.830
+ 1815 he arg 190 39.289 -47.363 31.005 0.300 0.800
+ 1816 cz arg 190 39.296 -49.345 30.571 0.500 1.870
+ 1817 nh1 arg 190 39.031 -50.288 29.669 -0.450 1.830
+ 1818 hh11 arg 190 38.654 -50.044 28.774 0.350 0.600
+ 1819 hh12 arg 190 39.207 -51.249 29.884 0.350 0.600
+ 1820 nh2 arg 190 39.749 -49.693 31.773 -0.450 1.830
+ 1821 hh21 arg 190 39.839 -50.659 32.016 0.350 0.600
+ 1822 hh22 arg 190 40.008 -48.988 32.437 0.350 0.600
+ 1823 c arg 190 41.112 -44.787 26.669 0.600 1.870
+ 1824 o arg 190 41.401 -45.608 25.806 -0.550 1.550 1.000
+ 1825 n val 191 42.001 -44.139 27.444 -0.400 1.830
+ 1826 h val 191 41.681 -43.471 28.117 0.250 0.800
+ 1827 ca val 191 43.429 -44.433 27.294 0.100 2.265
+ 1828 cb val 191 44.149 -43.373 26.449 0.000 2.265
+ 1829 cg1 val 191 43.903 -43.585 24.958 0.000 2.165
+ 1830 cg2 val 191 43.828 -41.953 26.936 0.000 2.165
+ 1831 c val 191 44.161 -44.589 28.609 0.600 1.870
+ 1832 o val 191 43.723 -44.140 29.661 -0.550 1.550 0.000
+ 1833 n lys 192 45.333 -45.234 28.471 -0.400 1.830
+ 1834 h lys 192 45.598 -45.626 27.590 0.250 0.800
+ 1835 ca lys 192 46.246 -45.286 29.604 0.100 2.265
+ 1836 cb lys 192 46.384 -46.720 30.111 0.000 2.235
+ 1837 cg lys 192 47.153 -46.821 31.431 0.000 2.235
+ 1838 cd lys 192 46.419 -46.129 32.578 0.000 2.235
+ 1839 ce lys 192 47.097 -46.378 33.924 0.250 2.235
+ 1840 nz lys 192 46.067 -46.355 34.972 -0.300 1.650
+ 1841 hz1 lys 192 46.395 -46.913 35.787 0.350 0.600
+ 1842 hz2 lys 192 45.200 -46.783 34.586 0.350 0.600
+ 1843 hz3 lys 192 45.866 -45.378 35.267 0.350 0.600
+ 1844 c lys 192 47.601 -44.714 29.241 0.600 1.870
+ 1845 o lys 192 48.374 -45.304 28.496 -0.550 1.550 1.000
+ 1846 n gly 193 47.841 -43.525 29.815 -0.400 1.830
+ 1847 h gly 193 47.154 -43.093 30.398 0.250 0.800
+ 1848 ca gly 193 49.100 -42.855 29.510 0.100 2.235
+ 1849 c gly 193 48.886 -41.533 28.811 0.600 1.870
+ 1850 o gly 193 48.169 -40.661 29.289 -0.550 1.550 0.000
+ 1851 n arg 194 49.566 -41.427 27.654 -0.400 1.830
+ 1852 h arg 194 50.100 -42.197 27.305 0.250 0.800
+ 1853 ca arg 194 49.548 -40.137 26.966 0.100 2.265
+ 1854 cb arg 194 50.982 -39.624 26.793 0.000 2.235
+ 1855 cg arg 194 51.775 -39.667 28.105 0.000 2.235
+ 1856 cd arg 194 53.230 -39.227 27.964 0.100 2.235
+ 1857 ne arg 194 53.322 -37.800 27.662 -0.400 1.830
+ 1858 he arg 194 52.690 -37.155 28.093 0.300 0.800
+ 1859 cz arg 194 54.293 -37.323 26.859 0.500 1.870
+ 1860 nh1 arg 194 55.170 -38.132 26.266 -0.450 1.830
+ 1861 hh11 arg 194 55.128 -39.119 26.415 0.350 0.600
+ 1862 hh12 arg 194 55.876 -37.754 25.668 0.350 0.600
+ 1863 nh2 arg 194 54.367 -36.014 26.654 -0.450 1.830
+ 1864 hh21 arg 194 53.713 -35.407 27.107 0.350 0.600
+ 1865 hh22 arg 194 55.057 -35.631 26.039 0.350 0.600
+ 1866 c arg 194 48.794 -40.153 25.648 0.600 1.870
+ 1867 o arg 194 48.601 -41.186 25.019 -0.550 1.550 1.000
+ 1868 n thr 195 48.364 -38.932 25.282 -0.400 1.830
+ 1869 h thr 195 48.570 -38.155 25.874 0.250 0.800
+ 1870 ca thr 195 47.513 -38.758 24.104 0.100 2.265
+ 1871 cb thr 195 46.032 -38.721 24.495 0.250 2.265
+ 1872 og1 thr 195 45.869 -38.485 25.897 -0.650 1.550
+ 1873 hg1 thr 195 46.448 -37.769 26.130 0.400 0.760
+ 1874 cg2 thr 195 45.315 -40.002 24.078 0.000 2.165
+ 1875 c thr 195 47.889 -37.511 23.329 0.600 1.870
+ 1876 o thr 195 48.451 -36.577 23.883 -0.550 1.550 0.000
+ 1877 n trp 196 47.592 -37.545 22.015 -0.400 1.830
+ 1878 h trp 196 47.101 -38.315 21.609 0.250 0.800
+ 1879 ca trp 196 48.164 -36.480 21.187 0.100 2.265
+ 1880 cb trp 196 49.265 -37.048 20.282 0.000 2.235
+ 1881 cg trp 196 50.506 -37.350 21.093 -0.030 2.040
+ 1882 cd2 trp 196 50.866 -38.570 21.778 0.100 2.040
+ 1883 ce2 trp 196 52.132 -38.340 22.418 -0.040 2.040
+ 1884 ce3 trp 196 50.233 -39.826 21.906 -0.030 1.990
+ 1885 cd1 trp 196 51.562 -36.462 21.351 0.060 2.100
+ 1886 ne1 trp 196 52.518 -37.038 22.124 -0.360 1.720
+ 1887 he1 trp 196 53.339 -36.603 22.440 0.300 0.800
+ 1888 cz2 trp 196 52.736 -39.367 23.174 0.000 1.990
+ 1889 cz3 trp 196 50.848 -40.845 22.666 0.000 1.990
+ 1890 ch2 trp 196 52.091 -40.616 23.297 0.000 1.990
+ 1891 c trp 196 47.207 -35.615 20.382 0.600 1.870
+ 1892 o trp 196 47.598 -34.588 19.839 -0.550 1.550 0.000
+ 1893 n pthr 197 45.937 -36.062 20.326 -0.400 1.830
+ 1894 h pthr 197 45.685 -36.913 20.782 0.250 0.800
+ 1895 ca pthr 197 44.956 -35.317 19.533 0.100 2.265
+ 1896 cb pthr 197 43.700 -36.172 19.306 0.000 2.265
+ 1897 og1 pthr 197 44.069 -37.575 19.081 -0.460 1.600
+ 1898 po4 pthr 197 43.774 -38.618 20.200 0.900 1.900
+ 1899 oc1 pthr 197 42.242 -38.880 20.268 -0.620 1.660
+ 1900 oc2 pthr 197 44.549 -39.919 19.863 -0.620 1.660
+ 1901 ot pthr 197 44.243 -38.148 21.605 -0.600 1.600
+ 1902 ht pthr 197 44.087 -37.205 21.727 0.400 0.800
+ 1903 cg2 pthr 197 42.865 -35.685 18.114 0.000 2.165
+ 1904 c pthr 197 44.587 -33.964 20.133 0.600 1.870
+ 1905 o pthr 197 44.478 -33.802 21.342 -0.550 1.550 -1.000
+ 1906 n leu 198 44.404 -32.991 19.224 -0.400 1.830
+ 1907 h leu 198 44.491 -33.189 18.248 0.250 0.800
+ 1908 ca leu 198 43.955 -31.683 19.689 0.100 2.265
+ 1909 cb leu 198 44.607 -30.594 18.825 0.000 2.235
+ 1910 cg leu 198 44.810 -29.234 19.509 0.000 2.265
+ 1911 cd1 leu 198 45.969 -28.455 18.883 0.000 2.165
+ 1912 cd2 leu 198 43.535 -28.390 19.567 0.000 2.165
+ 1913 c leu 198 42.438 -31.595 19.745 0.600 1.870
+ 1914 o leu 198 41.773 -31.163 18.812 -0.550 1.550 0.000
+ 1915 n cys 199 41.929 -32.047 20.904 -0.400 1.830
+ 1916 h cys 199 42.543 -32.375 21.621 0.250 0.800
+ 1917 ca cys 199 40.481 -32.012 21.096 0.100 2.265
+ 1918 cb cys 199 39.944 -33.393 21.477 0.190 2.235
+ 1919 sg cys 199 40.302 -34.678 20.252 -0.300 1.890
+ 1920 hg cys 199 39.857 -35.859 20.691 0.110 0.800
+ 1921 c cys 199 40.058 -31.008 22.143 0.600 1.870
+ 1922 o cys 199 40.594 -30.967 23.246 -0.550 1.550 0.000
+ 1923 n gly 200 39.048 -30.215 21.735 -0.400 1.830
+ 1924 h gly 200 38.663 -30.306 20.817 0.250 0.800
+ 1925 ca gly 200 38.445 -29.304 22.703 0.100 2.235
+ 1926 c gly 200 38.453 -27.850 22.277 0.600 1.870
+ 1927 o gly 200 39.111 -27.445 21.326 -0.550 1.550 0.000
+ 1928 n thr 201 37.671 -27.085 23.061 -0.400 1.830
+ 1929 h thr 201 37.212 -27.511 23.839 0.250 0.800
+ 1930 ca thr 201 37.559 -25.637 22.870 0.100 2.265
+ 1931 cb thr 201 36.249 -25.184 23.541 0.250 2.265
+ 1932 og1 thr 201 35.148 -25.852 22.918 -0.650 1.550
+ 1933 hg1 thr 201 35.150 -25.583 22.008 0.400 0.760
+ 1934 cg2 thr 201 35.998 -23.674 23.526 0.000 2.165
+ 1935 c thr 201 38.782 -24.900 23.412 0.600 1.870
+ 1936 o thr 201 39.212 -25.146 24.532 -0.550 1.550 0.000
+ 1937 n pro 202 39.332 -23.987 22.557 -0.250 1.830
+ 1938 cd pro 202 38.824 -23.623 21.238 0.100 2.235
+ 1939 ca pro 202 40.564 -23.245 22.881 0.100 2.265
+ 1940 cb pro 202 40.689 -22.242 21.725 0.000 2.235
+ 1941 cg pro 202 39.310 -22.193 21.069 0.000 2.235
+ 1942 c pro 202 40.641 -22.602 24.256 0.600 1.870
+ 1943 o pro 202 41.682 -22.614 24.897 -0.550 1.550 0.000
+ 1944 n glu 203 39.489 -22.056 24.691 -0.400 1.830
+ 1945 h glu 203 38.666 -22.118 24.125 0.250 0.800
+ 1946 ca glu 203 39.466 -21.404 26.004 0.100 2.265
+ 1947 cb glu 203 38.129 -20.692 26.204 0.000 2.235
+ 1948 cg glu 203 37.851 -19.650 25.117 0.000 2.235
+ 1949 cd glu 203 36.421 -19.161 25.231 0.140 1.870
+ 1950 oe1 glu 203 35.513 -19.932 24.924 -0.570 1.660
+ 1951 oe2 glu 203 36.220 -18.012 25.618 -0.570 1.660
+ 1952 c glu 203 39.750 -22.335 27.176 0.600 1.870
+ 1953 o glu 203 40.403 -21.988 28.154 -0.550 1.550 -1.000
+ 1954 n tyr 204 39.227 -23.562 27.000 -0.400 1.830
+ 1955 h tyr 204 38.726 -23.766 26.159 0.250 0.800
+ 1956 ca tyr 204 39.408 -24.591 28.024 0.100 2.265
+ 1957 cb tyr 204 38.125 -25.421 28.153 0.000 2.235
+ 1958 cg tyr 204 37.087 -24.711 28.997 0.000 2.040
+ 1959 cd1 tyr 204 36.509 -23.502 28.553 0.000 1.990
+ 1960 ce1 tyr 204 35.554 -22.863 29.361 0.000 1.990
+ 1961 cd2 tyr 204 36.720 -25.298 30.224 0.000 1.990
+ 1962 ce2 tyr 204 35.757 -24.669 31.028 0.000 1.990
+ 1963 cz tyr 204 35.192 -23.457 30.587 0.250 2.040
+ 1964 oh tyr 204 34.257 -22.836 31.384 -0.650 1.550
+ 1965 hh tyr 204 34.066 -21.971 31.041 0.400 0.760
+ 1966 c tyr 204 40.607 -25.508 27.829 0.600 1.870
+ 1967 o tyr 204 40.731 -26.526 28.500 -0.550 1.550 0.000
+ 1968 n leu 205 41.481 -25.117 26.878 -0.400 1.830
+ 1969 h leu 205 41.370 -24.240 26.413 0.250 0.800
+ 1970 ca leu 205 42.619 -25.996 26.601 0.100 2.265
+ 1971 cb leu 205 43.154 -25.811 25.180 0.000 2.235
+ 1972 cg leu 205 42.227 -26.320 24.074 0.000 2.265
+ 1973 cd1 leu 205 42.843 -26.099 22.691 0.000 2.165
+ 1974 cd2 leu 205 41.813 -27.778 24.276 0.000 2.165
+ 1975 c leu 205 43.770 -25.891 27.581 0.600 1.870
+ 1976 o leu 205 44.087 -24.844 28.133 -0.550 1.550 0.000
+ 1977 n ala 206 44.390 -27.073 27.747 -0.400 1.830
+ 1978 h ala 206 44.075 -27.861 27.218 0.250 0.800
+ 1979 ca ala 206 45.593 -27.177 28.568 0.100 2.265
+ 1980 cb ala 206 45.655 -28.575 29.189 0.000 2.165
+ 1981 c ala 206 46.839 -26.930 27.734 0.600 1.870
+ 1982 o ala 206 46.861 -27.252 26.550 -0.550 1.550 0.000
+ 1983 n pro 207 47.882 -26.333 28.384 -0.250 1.830
+ 1984 cd pro 207 47.899 -25.868 29.770 0.100 2.235
+ 1985 ca pro 207 49.157 -26.053 27.699 0.100 2.265
+ 1986 cb pro 207 50.049 -25.526 28.829 0.000 2.235
+ 1987 cg pro 207 49.079 -24.908 29.829 0.000 2.235
+ 1988 c pro 207 49.788 -27.215 26.947 0.600 1.870
+ 1989 o pro 207 50.452 -27.036 25.936 -0.550 1.550 0.000
+ 1990 n glu 208 49.533 -28.421 27.493 -0.400 1.830
+ 1991 h glu 208 48.982 -28.465 28.330 0.250 0.800
+ 1992 ca glu 208 50.077 -29.640 26.881 0.100 2.265
+ 1993 cb glu 208 49.961 -30.847 27.818 0.000 2.235
+ 1994 cg glu 208 50.389 -30.598 29.270 0.000 2.235
+ 1995 cd glu 208 49.177 -30.296 30.138 0.140 1.870
+ 1996 oe1 glu 208 48.930 -29.126 30.414 -0.570 1.660
+ 1997 oe2 glu 208 48.488 -31.235 30.539 -0.570 1.660
+ 1998 c glu 208 49.497 -30.014 25.527 0.600 1.870
+ 1999 o glu 208 50.170 -30.588 24.679 -0.550 1.550 -1.000
+ 2000 n ile 209 48.209 -29.647 25.369 -0.400 1.830
+ 2001 h ile 209 47.752 -29.136 26.097 0.250 0.800
+ 2002 ca ile 209 47.535 -29.875 24.089 0.100 2.265
+ 2003 cb ile 209 46.008 -29.866 24.279 0.000 2.265
+ 2004 cg2 ile 209 45.306 -30.337 23.003 0.000 2.165
+ 2005 cg1 ile 209 45.574 -30.736 25.459 0.000 2.235
+ 2006 cd1 ile 209 44.063 -30.682 25.675 0.000 2.165
+ 2007 c ile 209 47.956 -28.853 23.040 0.600 1.870
+ 2008 o ile 209 48.172 -29.152 21.871 -0.550 1.550 0.000
+ 2009 n ile 210 48.099 -27.615 23.555 -0.400 1.830
+ 2010 h ile 210 47.906 -27.465 24.526 0.250 0.800
+ 2011 ca ile 210 48.564 -26.511 22.712 0.100 2.265
+ 2012 cb ile 210 48.493 -25.204 23.515 0.000 2.265
+ 2013 cg2 ile 210 48.964 -24.006 22.680 0.000 2.165
+ 2014 cg1 ile 210 47.061 -24.978 24.003 0.000 2.235
+ 2015 cd1 ile 210 46.956 -23.765 24.923 0.000 2.165
+ 2016 c ile 210 49.954 -26.736 22.133 0.600 1.870
+ 2017 o ile 210 50.221 -26.476 20.966 -0.550 1.550 0.000
+ 2018 n leu 211 50.820 -27.265 23.017 -0.400 1.830
+ 2019 h leu 211 50.522 -27.482 23.947 0.250 0.800
+ 2020 ca leu 211 52.177 -27.568 22.565 0.100 2.265
+ 2021 cb leu 211 53.174 -27.378 23.709 0.000 2.235
+ 2022 cg leu 211 53.125 -26.016 24.409 0.000 2.265
+ 2023 cd1 leu 211 54.003 -26.008 25.661 0.000 2.165
+ 2024 cd2 leu 211 53.446 -24.848 23.474 0.000 2.165
+ 2025 c leu 211 52.351 -28.947 21.946 0.600 1.870
+ 2026 o leu 211 53.437 -29.301 21.504 -0.550 1.550 0.000
+ 2027 n ser 212 51.231 -29.711 21.940 -0.400 1.830
+ 2028 h ser 212 50.379 -29.322 22.293 0.250 0.800
+ 2029 ca ser 212 51.185 -31.069 21.381 0.100 2.265
+ 2030 cb ser 212 51.020 -31.035 19.853 0.250 2.235
+ 2031 og ser 212 52.182 -30.483 19.225 -0.650 1.550
+ 2032 hg ser 212 52.373 -29.663 19.660 0.400 0.760
+ 2033 c ser 212 52.279 -32.026 21.838 0.600 1.870
+ 2034 o ser 212 52.972 -32.668 21.058 -0.550 1.550 0.000
+ 2035 n lys 213 52.397 -32.071 23.178 -0.400 1.830
+ 2036 h lys 213 51.751 -31.564 23.750 0.250 0.800
+ 2037 ca lys 213 53.471 -32.858 23.782 0.100 2.265
+ 2038 cb lys 213 53.963 -32.158 25.047 0.000 2.235
+ 2039 cg lys 213 54.465 -30.738 24.783 0.000 2.235
+ 2040 cd lys 213 54.812 -29.980 26.065 0.000 2.235
+ 2041 ce lys 213 55.950 -30.622 26.861 0.250 2.235
+ 2042 nz lys 213 56.222 -29.803 28.051 -0.300 1.650
+ 2043 hz1 lys 213 55.369 -29.765 28.644 0.350 0.600
+ 2044 hz2 lys 213 56.480 -28.841 27.752 0.350 0.600
+ 2045 hz3 lys 213 57.004 -30.219 28.596 0.350 0.600
+ 2046 c lys 213 53.102 -34.294 24.102 0.600 1.870
+ 2047 o lys 213 53.909 -35.208 23.983 -0.550 1.550 1.000
+ 2048 n gly 214 51.838 -34.433 24.544 -0.400 1.830
+ 2049 h gly 214 51.212 -33.653 24.522 0.250 0.800
+ 2050 ca gly 214 51.397 -35.723 25.062 0.100 2.235
+ 2051 c gly 214 50.792 -35.568 26.437 0.600 1.870
+ 2052 o gly 214 51.480 -35.494 27.449 -0.550 1.550 0.000
+ 2053 n tyr 215 49.453 -35.486 26.405 -0.400 1.830
+ 2054 h tyr 215 48.966 -35.609 25.541 0.250 0.800
+ 2055 ca tyr 215 48.719 -35.148 27.620 0.100 2.265
+ 2056 cb tyr 215 47.744 -33.999 27.322 0.000 2.235
+ 2057 cg tyr 215 46.715 -34.385 26.277 0.000 2.040
+ 2058 cd1 tyr 215 45.532 -35.036 26.686 0.000 1.990
+ 2059 ce1 tyr 215 44.614 -35.457 25.712 0.000 1.990
+ 2060 cd2 tyr 215 46.973 -34.092 24.922 0.000 1.990
+ 2061 ce2 tyr 215 46.050 -34.505 23.949 0.000 1.990
+ 2062 cz tyr 215 44.894 -35.201 24.357 0.250 2.040
+ 2063 oh tyr 215 44.010 -35.652 23.401 -0.650 1.550
+ 2064 hh tyr 215 44.122 -35.133 22.617 0.400 0.760
+ 2065 c tyr 215 48.015 -36.327 28.266 0.600 1.870
+ 2066 o tyr 215 47.643 -37.294 27.615 -0.550 1.550 0.000
+ 2067 n asn 216 47.846 -36.183 29.591 -0.400 1.830
+ 2068 h asn 216 48.204 -35.370 30.051 0.250 0.800
+ 2069 ca asn 216 47.120 -37.211 30.334 0.100 2.265
+ 2070 cb asn 216 48.066 -37.909 31.333 0.000 2.235
+ 2071 cg asn 216 48.636 -36.952 32.366 0.550 1.870
+ 2072 od1 asn 216 48.010 -36.637 33.372 -0.550 1.550
+ 2073 nd2 asn 216 49.874 -36.522 32.076 -0.600 1.830
+ 2074 hd21 asn 216 50.356 -35.917 32.709 0.300 0.800
+ 2075 hd22 asn 216 50.328 -36.802 31.230 0.300 0.800
+ 2076 c asn 216 45.846 -36.667 30.967 0.600 1.870
+ 2077 o asn 216 45.391 -35.584 30.621 -0.550 1.550 0.000
+ 2078 n lys 217 45.303 -37.453 31.925 -0.400 1.830
+ 2079 h lys 217 45.717 -38.339 32.124 0.250 0.800
+ 2080 ca lys 217 44.095 -37.042 32.654 0.100 2.265
+ 2081 cb lys 217 43.619 -38.196 33.533 0.000 2.235
+ 2082 cg lys 217 44.650 -38.633 34.576 0.000 2.235
+ 2083 cd lys 217 44.213 -39.901 35.303 0.000 2.235
+ 2084 ce lys 217 43.977 -41.065 34.339 0.250 2.235
+ 2085 nz lys 217 43.580 -42.235 35.129 -0.300 1.650
+ 2086 hz1 lys 217 42.621 -42.106 35.512 0.350 0.600
+ 2087 hz2 lys 217 44.243 -42.341 35.920 0.350 0.600
+ 2088 hz3 lys 217 43.601 -43.086 34.532 0.350 0.600
+ 2089 c lys 217 44.160 -35.752 33.466 0.600 1.870
+ 2090 o lys 217 43.151 -35.253 33.952 -0.550 1.550 1.000
+ 2091 n ala 218 45.399 -35.217 33.560 -0.400 1.830
+ 2092 h ala 218 46.177 -35.722 33.188 0.250 0.800
+ 2093 ca ala 218 45.614 -33.901 34.162 0.100 2.265
+ 2094 cb ala 218 47.111 -33.597 34.251 0.000 2.165
+ 2095 c ala 218 44.943 -32.743 33.437 0.600 1.870
+ 2096 o ala 218 44.733 -31.676 34.001 -0.550 1.550 0.000
+ 2097 n val 219 44.596 -33.015 32.161 -0.400 1.830
+ 2098 h val 219 44.819 -33.911 31.774 0.250 0.800
+ 2099 ca val 219 43.846 -32.042 31.364 0.100 2.265
+ 2100 cb val 219 43.872 -32.481 29.892 0.000 2.265
+ 2101 cg1 val 219 42.931 -31.692 28.977 0.000 2.165
+ 2102 cg2 val 219 45.314 -32.402 29.398 0.000 2.165
+ 2103 c val 219 42.433 -31.774 31.862 0.600 1.870
+ 2104 o val 219 41.905 -30.680 31.709 -0.550 1.550 0.000
+ 2105 n asp 220 41.856 -32.810 32.498 -0.400 1.830
+ 2106 h asp 220 42.330 -33.682 32.622 0.250 0.800
+ 2107 ca asp 220 40.531 -32.583 33.077 0.100 2.265
+ 2108 cb asp 220 39.808 -33.909 33.302 0.000 2.235
+ 2109 cg asp 220 39.567 -34.594 31.972 0.140 1.870
+ 2110 od1 asp 220 38.751 -34.102 31.194 -0.570 1.660
+ 2111 od2 asp 220 40.200 -35.613 31.719 -0.570 1.660
+ 2112 c asp 220 40.536 -31.743 34.341 0.600 1.870
+ 2113 o asp 220 39.545 -31.124 34.705 -0.550 1.550 -1.000
+ 2114 n trp 221 41.725 -31.723 34.975 -0.400 1.830
+ 2115 h trp 221 42.492 -32.252 34.616 0.250 0.800
+ 2116 ca trp 221 41.907 -30.850 36.133 0.100 2.265
+ 2117 cb trp 221 42.984 -31.422 37.057 0.000 2.235
+ 2118 cg trp 221 42.621 -32.836 37.450 -0.030 2.040
+ 2119 cd2 trp 221 41.429 -33.302 38.127 0.100 2.040
+ 2120 ce2 trp 221 41.561 -34.721 38.284 -0.040 2.040
+ 2121 ce3 trp 221 40.275 -32.641 38.607 -0.030 1.990
+ 2122 cd1 trp 221 43.397 -33.987 37.230 0.060 2.100
+ 2123 ne1 trp 221 42.778 -35.095 37.717 -0.360 1.720
+ 2124 he1 trp 221 43.130 -36.006 37.674 0.300 0.800
+ 2125 cz2 trp 221 40.539 -35.459 38.924 0.000 1.990
+ 2126 cz3 trp 221 39.261 -33.388 39.244 0.000 1.990
+ 2127 ch2 trp 221 39.391 -34.786 39.402 0.000 1.990
+ 2128 c trp 221 42.200 -29.403 35.776 0.600 1.870
+ 2129 o trp 221 41.803 -28.479 36.476 -0.550 1.550 0.000
+ 2130 n trp 222 42.870 -29.248 34.613 -0.400 1.830
+ 2131 h trp 222 43.198 -30.053 34.121 0.250 0.800
+ 2132 ca trp 222 42.968 -27.914 34.016 0.100 2.265
+ 2133 cb trp 222 43.946 -27.937 32.827 0.000 2.235
+ 2134 cg trp 222 44.173 -26.550 32.260 -0.030 2.040
+ 2135 cd2 trp 222 45.248 -25.628 32.549 0.100 2.040
+ 2136 ce2 trp 222 45.010 -24.440 31.781 -0.040 2.040
+ 2137 ce3 trp 222 46.383 -25.708 33.386 -0.030 1.990
+ 2138 cd1 trp 222 43.358 -25.872 31.335 0.060 2.100
+ 2139 ne1 trp 222 43.845 -24.637 31.049 -0.360 1.720
+ 2140 he1 trp 222 43.442 -23.993 30.431 0.300 0.800
+ 2141 cz2 trp 222 45.909 -23.353 31.862 0.000 1.990
+ 2142 cz3 trp 222 47.274 -24.614 33.454 0.000 1.990
+ 2143 ch2 trp 222 47.040 -23.443 32.701 0.000 1.990
+ 2144 c trp 222 41.600 -27.378 33.613 0.600 1.870
+ 2145 o trp 222 41.254 -26.235 33.882 -0.550 1.550 0.000
+ 2146 n ala 223 40.827 -28.296 32.990 -0.400 1.830
+ 2147 h ala 223 41.192 -29.214 32.841 0.250 0.800
+ 2148 ca ala 223 39.459 -27.987 32.569 0.100 2.265
+ 2149 cb ala 223 38.871 -29.156 31.773 0.000 2.165
+ 2150 c ala 223 38.511 -27.635 33.703 0.600 1.870
+ 2151 o ala 223 37.573 -26.864 33.537 -0.550 1.550 0.000
+ 2152 n leu 224 38.828 -28.219 34.878 -0.400 1.830
+ 2153 h leu 224 39.603 -28.852 34.921 0.250 0.800
+ 2154 ca leu 224 38.083 -27.855 36.081 0.100 2.265
+ 2155 cb leu 224 38.260 -28.933 37.158 0.000 2.235
+ 2156 cg leu 224 37.442 -28.718 38.440 0.000 2.265
+ 2157 cd1 leu 224 35.946 -28.519 38.176 0.000 2.165
+ 2158 cd2 leu 224 37.702 -29.830 39.454 0.000 2.165
+ 2159 c leu 224 38.407 -26.465 36.607 0.600 1.870
+ 2160 o leu 224 37.526 -25.731 37.032 -0.550 1.550 0.000
+ 2161 n gly 225 39.709 -26.120 36.533 -0.400 1.830
+ 2162 h gly 225 40.381 -26.762 36.161 0.250 0.800
+ 2163 ca gly 225 40.112 -24.789 36.998 0.100 2.235
+ 2164 c gly 225 39.475 -23.630 36.250 0.600 1.870
+ 2165 o gly 225 38.849 -22.750 36.829 -0.550 1.550 0.000
+ 2166 n val 226 39.641 -23.708 34.916 -0.400 1.830
+ 2167 h val 226 40.217 -24.443 34.556 0.250 0.800
+ 2168 ca val 226 38.984 -22.747 34.024 0.100 2.265
+ 2169 cb val 226 39.542 -22.921 32.588 0.000 2.265
+ 2170 cg1 val 226 39.426 -24.356 32.091 0.000 2.165
+ 2171 cg2 val 226 38.972 -21.937 31.564 0.000 2.165
+ 2172 c val 226 37.454 -22.734 34.099 0.600 1.870
+ 2173 o val 226 36.822 -21.715 33.849 -0.550 1.550 0.000
+ 2174 n leu 227 36.896 -23.894 34.517 -0.400 1.830
+ 2175 h leu 227 37.471 -24.701 34.660 0.250 0.800
+ 2176 ca leu 227 35.458 -23.957 34.800 0.100 2.265
+ 2177 cb leu 227 34.995 -25.414 34.883 0.000 2.235
+ 2178 cg leu 227 33.472 -25.580 34.897 0.000 2.265
+ 2179 cd1 leu 227 32.857 -25.361 33.514 0.000 2.165
+ 2180 cd2 leu 227 33.043 -26.907 35.522 0.000 2.165
+ 2181 c leu 227 35.000 -23.210 36.047 0.600 1.870
+ 2182 o leu 227 33.944 -22.589 36.059 -0.550 1.550 0.000
+ 2183 n ile 228 35.831 -23.302 37.108 -0.400 1.830
+ 2184 h ile 228 36.710 -23.777 37.031 0.250 0.800
+ 2185 ca ile 228 35.428 -22.651 38.359 0.100 2.265
+ 2186 cb ile 228 36.197 -23.225 39.566 0.000 2.265
+ 2187 cg2 ile 228 35.645 -22.665 40.882 0.000 2.165
+ 2188 cg1 ile 228 36.108 -24.751 39.605 0.000 2.235
+ 2189 cd1 ile 228 37.024 -25.376 40.660 0.000 2.165
+ 2190 c ile 228 35.533 -21.133 38.296 0.600 1.870
+ 2191 o ile 228 34.699 -20.402 38.816 -0.550 1.550 0.000
+ 2192 n tyr 229 36.583 -20.694 37.572 -0.400 1.830
+ 2193 h tyr 229 37.230 -21.355 37.193 0.250 0.800
+ 2194 ca tyr 229 36.702 -19.267 37.268 0.100 2.265
+ 2195 cb tyr 229 38.072 -19.022 36.620 0.000 2.235
+ 2196 cg tyr 229 38.440 -17.558 36.478 0.000 2.040
+ 2197 cd1 tyr 229 37.700 -16.738 35.606 0.000 1.990
+ 2198 ce1 tyr 229 38.078 -15.404 35.420 0.000 1.990
+ 2199 cd2 tyr 229 39.550 -17.057 37.191 0.000 1.990
+ 2200 ce2 tyr 229 39.937 -15.719 37.002 0.000 1.990
+ 2201 cz tyr 229 39.197 -14.910 36.113 0.250 2.040
+ 2202 oh tyr 229 39.572 -13.597 35.911 -0.650 1.550
+ 2203 hh tyr 229 40.367 -13.417 36.393 0.400 0.760
+ 2204 c tyr 229 35.545 -18.768 36.409 0.600 1.870
+ 2205 o tyr 229 34.959 -17.722 36.663 -0.550 1.550 0.000
+ 2206 n glu 230 35.218 -19.608 35.401 -0.400 1.830
+ 2207 h glu 230 35.777 -20.422 35.243 0.250 0.800
+ 2208 ca glu 230 34.056 -19.335 34.550 0.100 2.265
+ 2209 cb glu 230 33.871 -20.462 33.528 0.000 2.235
+ 2210 cg glu 230 32.689 -20.324 32.556 0.000 2.235
+ 2211 cd glu 230 32.895 -19.168 31.601 0.140 1.870
+ 2212 oe1 glu 230 33.542 -19.364 30.573 -0.570 1.660
+ 2213 oe2 glu 230 32.397 -18.085 31.884 -0.570 1.660
+ 2214 c glu 230 32.759 -19.121 35.305 0.600 1.870
+ 2215 o glu 230 31.992 -18.210 35.024 -0.550 1.550 -1.000
+ 2216 n met 231 32.558 -20.003 36.298 -0.400 1.830
+ 2217 h met 231 33.249 -20.695 36.508 0.250 0.800
+ 2218 ca met 231 31.330 -19.877 37.079 0.100 2.265
+ 2219 cb met 231 31.056 -21.162 37.856 0.000 2.235
+ 2220 cg met 231 30.729 -22.334 36.930 0.060 2.235
+ 2221 sd met 231 30.268 -23.828 37.819 -0.120 1.970
+ 2222 ce met 231 31.847 -24.159 38.615 0.060 2.165
+ 2223 c met 231 31.283 -18.676 38.000 0.600 1.870
+ 2224 o met 231 30.304 -17.945 38.033 -0.550 1.550 0.000
+ 2225 n ala 232 32.390 -18.507 38.746 -0.400 1.830
+ 2226 h ala 232 33.192 -19.081 38.579 0.250 0.800
+ 2227 ca ala 232 32.379 -17.499 39.807 0.100 2.265
+ 2228 cb ala 232 33.442 -17.823 40.859 0.000 2.165
+ 2229 c ala 232 32.545 -16.055 39.360 0.600 1.870
+ 2230 o ala 232 32.163 -15.120 40.055 -0.550 1.550 0.000
+ 2231 n ala 233 33.135 -15.918 38.158 -0.400 1.830
+ 2232 h ala 233 33.397 -16.721 37.622 0.250 0.800
+ 2233 ca ala 233 33.352 -14.569 37.642 0.100 2.265
+ 2234 cb ala 233 34.817 -14.382 37.244 0.000 2.165
+ 2235 c ala 233 32.470 -14.203 36.461 0.600 1.870
+ 2236 o ala 233 32.189 -13.036 36.210 -0.550 1.550 0.000
+ 2237 n gly 234 32.044 -15.265 35.749 -0.400 1.830
+ 2238 h gly 234 32.338 -16.191 35.986 0.250 0.800
+ 2239 ca gly 234 31.220 -15.027 34.564 0.100 2.235
+ 2240 c gly 234 31.988 -14.949 33.254 0.600 1.870
+ 2241 o gly 234 31.427 -14.646 32.207 -0.550 1.550 0.000
+ 2242 n tyr 235 33.301 -15.235 33.367 -0.400 1.830
+ 2243 h tyr 235 33.692 -15.453 34.260 0.250 0.800
+ 2244 ca tyr 235 34.171 -15.203 32.193 0.100 2.265
+ 2245 cb tyr 235 34.586 -13.746 31.863 0.000 2.235
+ 2246 cg tyr 235 35.361 -13.060 32.971 0.000 2.040
+ 2247 cd1 tyr 235 34.666 -12.317 33.950 0.000 1.990
+ 2248 ce1 tyr 235 35.394 -11.665 34.960 0.000 1.990
+ 2249 cd2 tyr 235 36.767 -13.162 32.977 0.000 1.990
+ 2250 ce2 tyr 235 37.494 -12.508 33.983 0.000 1.990
+ 2251 cz tyr 235 36.800 -11.780 34.969 0.250 2.040
+ 2252 oh tyr 235 37.522 -11.170 35.976 -0.650 1.550
+ 2253 hh tyr 235 38.325 -11.659 36.118 0.400 0.760
+ 2254 c tyr 235 35.362 -16.125 32.394 0.600 1.870
+ 2255 o tyr 235 35.793 -16.333 33.520 -0.550 1.550 0.000
+ 2256 n pro 236 35.886 -16.686 31.273 -0.250 1.830
+ 2257 cd pro 236 35.355 -16.597 29.912 0.100 2.235
+ 2258 ca pro 236 37.107 -17.503 31.366 0.100 2.265
+ 2259 cb pro 236 37.101 -18.217 30.004 0.000 2.235
+ 2260 cg pro 236 36.427 -17.238 29.043 0.000 2.235
+ 2261 c pro 236 38.347 -16.640 31.602 0.600 1.870
+ 2262 o pro 236 38.393 -15.484 31.197 -0.550 1.550 0.000
+ 2263 n pro 237 39.366 -17.242 32.280 -0.250 1.830
+ 2264 cd pro 237 39.367 -18.580 32.864 0.100 2.235
+ 2265 ca pro 237 40.637 -16.529 32.494 0.100 2.265
+ 2266 cb pro 237 41.501 -17.545 33.248 0.000 2.235
+ 2267 cg pro 237 40.544 -18.580 33.831 0.000 2.235
+ 2268 c pro 237 41.320 -16.100 31.205 0.600 1.870
+ 2269 o pro 237 41.811 -14.987 31.060 -0.550 1.550 0.000
+ 2270 n phe 238 41.331 -17.079 30.282 -0.400 1.830
+ 2271 h phe 238 40.842 -17.932 30.452 0.250 0.800
+ 2272 ca phe 238 42.071 -16.903 29.041 0.100 2.265
+ 2273 cb phe 238 42.862 -18.176 28.735 0.000 2.235
+ 2274 cg phe 238 43.747 -18.543 29.910 0.000 2.040
+ 2275 cd1 phe 238 43.487 -19.744 30.606 0.000 1.990
+ 2276 cd2 phe 238 44.807 -17.691 30.297 0.000 1.990
+ 2277 ce1 phe 238 44.288 -20.095 31.710 0.000 1.990
+ 2278 ce2 phe 238 45.609 -18.040 31.401 0.000 1.990
+ 2279 cz phe 238 45.339 -19.237 32.097 0.000 1.990
+ 2280 c phe 238 41.185 -16.503 27.883 0.600 1.870
+ 2281 o phe 238 40.721 -17.320 27.095 -0.550 1.550 0.000
+ 2282 n phe 239 40.972 -15.177 27.835 -0.400 1.830
+ 2283 h phe 239 41.407 -14.573 28.505 0.250 0.800
+ 2284 ca phe 239 40.060 -14.662 26.822 0.100 2.265
+ 2285 cb phe 239 38.834 -14.051 27.513 0.000 2.235
+ 2286 cg phe 239 37.745 -13.743 26.509 0.000 2.040
+ 2287 cd1 phe 239 37.482 -12.398 26.168 0.000 1.990
+ 2288 cd2 phe 239 37.018 -14.803 25.923 0.000 1.990
+ 2289 ce1 phe 239 36.487 -12.108 25.213 0.000 1.990
+ 2290 ce2 phe 239 36.023 -14.514 24.968 0.000 1.990
+ 2291 cz phe 239 35.773 -13.170 24.619 0.000 1.990
+ 2292 c phe 239 40.707 -13.690 25.850 0.600 1.870
+ 2293 o phe 239 41.442 -12.782 26.220 -0.550 1.550 0.000
+ 2294 n ala 240 40.364 -13.945 24.572 -0.400 1.830
+ 2295 h ala 240 39.811 -14.755 24.379 0.250 0.800
+ 2296 ca ala 240 40.769 -13.070 23.473 0.100 2.265
+ 2297 cb ala 240 42.205 -13.373 23.035 0.000 2.165
+ 2298 c ala 240 39.840 -13.253 22.288 0.600 1.870
+ 2299 o ala 240 38.977 -14.124 22.289 -0.550 1.550 0.000
+ 2300 n asp 241 40.058 -12.385 21.278 -0.400 1.830
+ 2301 h asp 241 40.793 -11.709 21.342 0.250 0.800
+ 2302 ca asp 241 39.228 -12.446 20.072 0.100 2.265
+ 2303 cb asp 241 39.428 -11.151 19.269 0.000 2.235
+ 2304 cg asp 241 38.449 -11.052 18.114 0.140 1.870
+ 2305 od1 asp 241 38.833 -11.371 16.992 -0.570 1.660
+ 2306 od2 asp 241 37.310 -10.650 18.345 -0.570 1.660
+ 2307 c asp 241 39.492 -13.685 19.225 0.600 1.870
+ 2308 o asp 241 38.607 -14.485 18.942 -0.550 1.550 -1.000
+ 2309 n gln 242 40.778 -13.803 18.847 -0.400 1.830
+ 2310 h gln 242 41.462 -13.133 19.134 0.250 0.800
+ 2311 ca gln 242 41.171 -14.974 18.070 0.100 2.265
+ 2312 cb gln 242 42.016 -14.536 16.865 0.000 2.235
+ 2313 cg gln 242 41.214 -13.766 15.808 0.000 2.235
+ 2314 cd gln 242 40.095 -14.642 15.274 0.550 1.870
+ 2315 oe1 gln 242 38.920 -14.456 15.567 -0.550 1.550
+ 2316 ne2 gln 242 40.522 -15.630 14.471 -0.600 1.830
+ 2317 he21 gln 242 41.491 -15.734 14.246 0.300 0.800
+ 2318 he22 gln 242 39.862 -16.278 14.093 0.300 0.800
+ 2319 c gln 242 41.873 -16.018 18.916 0.600 1.870
+ 2320 o gln 242 42.580 -15.699 19.868 -0.550 1.550 0.000
+ 2321 n pro 243 41.646 -17.306 18.537 -0.250 1.830
+ 2322 cd pro 243 40.824 -17.780 17.424 0.100 2.235
+ 2323 ca pro 243 42.221 -18.418 19.304 0.100 2.265
+ 2324 cb pro 243 41.655 -19.656 18.598 0.000 2.235
+ 2325 cg pro 243 41.322 -19.195 17.181 0.000 2.235
+ 2326 c pro 243 43.738 -18.424 19.432 0.600 1.870
+ 2327 o pro 243 44.276 -18.997 20.369 -0.550 1.550 0.000
+ 2328 n ile 244 44.409 -17.748 18.474 -0.400 1.830
+ 2329 h ile 244 43.918 -17.262 17.751 0.250 0.800
+ 2330 ca ile 244 45.869 -17.672 18.561 0.100 2.265
+ 2331 cb ile 244 46.449 -17.257 17.193 0.000 2.265
+ 2332 cg2 ile 244 45.961 -15.864 16.770 0.000 2.165
+ 2333 cg1 ile 244 47.979 -17.335 17.137 0.000 2.235
+ 2334 cd1 ile 244 48.519 -18.745 17.396 0.000 2.165
+ 2335 c ile 244 46.398 -16.841 19.729 0.600 1.870
+ 2336 o ile 244 47.402 -17.173 20.349 -0.550 1.550 0.000
+ 2337 n gln 245 45.637 -15.773 20.044 -0.400 1.830
+ 2338 h gln 245 44.814 -15.550 19.518 0.250 0.800
+ 2339 ca gln 245 45.997 -15.031 21.249 0.100 2.265
+ 2340 cb gln 245 45.472 -13.589 21.223 0.000 2.235
+ 2341 cg gln 245 46.092 -12.646 20.180 0.000 2.235
+ 2342 cd gln 245 45.523 -12.887 18.795 0.550 1.870
+ 2343 oe1 gln 245 44.468 -13.484 18.620 -0.550 1.550
+ 2344 ne2 gln 245 46.280 -12.376 17.809 -0.600 1.830
+ 2345 he21 gln 245 47.129 -11.891 18.023 0.300 0.800
+ 2346 he22 gln 245 46.007 -12.468 16.851 0.300 0.800
+ 2347 c gln 245 45.567 -15.722 22.533 0.600 1.870
+ 2348 o gln 245 46.178 -15.546 23.579 -0.550 1.550 0.000
+ 2349 n ile 246 44.504 -16.548 22.405 -0.400 1.830
+ 2350 h ile 246 44.039 -16.631 21.522 0.250 0.800
+ 2351 ca ile 246 44.103 -17.371 23.553 0.100 2.265
+ 2352 cb ile 246 42.762 -18.079 23.283 0.000 2.265
+ 2353 cg2 ile 246 42.324 -18.924 24.487 0.000 2.165
+ 2354 cg1 ile 246 41.680 -17.052 22.949 0.000 2.235
+ 2355 cd1 ile 246 40.337 -17.671 22.561 0.000 2.165
+ 2356 c ile 246 45.175 -18.366 23.979 0.600 1.870
+ 2357 o ile 246 45.499 -18.484 25.155 -0.550 1.550 0.000
+ 2358 n tyr 247 45.745 -19.042 22.956 -0.400 1.830
+ 2359 h tyr 247 45.426 -18.886 22.021 0.250 0.800
+ 2360 ca tyr 247 46.833 -19.993 23.213 0.100 2.265
+ 2361 cb tyr 247 47.361 -20.620 21.915 0.000 2.235
+ 2362 cg tyr 247 46.292 -21.297 21.083 0.000 2.040
+ 2363 cd1 tyr 247 45.257 -22.038 21.697 0.000 1.990
+ 2364 ce1 tyr 247 44.282 -22.645 20.889 0.000 1.990
+ 2365 cd2 tyr 247 46.380 -21.167 19.683 0.000 1.990
+ 2366 ce2 tyr 247 45.406 -21.774 18.875 0.000 1.990
+ 2367 cz tyr 247 44.370 -22.505 19.488 0.250 2.040
+ 2368 oh tyr 247 43.417 -23.102 18.686 -0.650 1.550
+ 2369 hh tyr 247 42.809 -23.600 19.217 0.400 0.760
+ 2370 c tyr 247 48.014 -19.391 23.950 0.600 1.870
+ 2371 o tyr 247 48.587 -19.987 24.854 -0.550 1.550 0.000
+ 2372 n glu 248 48.324 -18.155 23.510 -0.400 1.830
+ 2373 h glu 248 47.783 -17.763 22.764 0.250 0.800
+ 2374 ca glu 248 49.451 -17.411 24.066 0.100 2.265
+ 2375 cb glu 248 49.611 -16.114 23.271 0.000 2.235
+ 2376 cg glu 248 50.947 -15.393 23.471 0.000 2.235
+ 2377 cd glu 248 50.991 -14.152 22.599 0.140 1.870
+ 2378 oe1 glu 248 51.049 -14.288 21.377 -0.570 1.660
+ 2379 oe2 glu 248 50.971 -13.051 23.146 -0.570 1.660
+ 2380 c glu 248 49.380 -17.154 25.566 0.600 1.870
+ 2381 o glu 248 50.364 -17.265 26.286 -0.550 1.550 -1.000
+ 2382 n lys 249 48.149 -16.830 26.003 -0.400 1.830
+ 2383 h lys 249 47.377 -16.825 25.366 0.250 0.800
+ 2384 ca lys 249 47.984 -16.581 27.434 0.100 2.265
+ 2385 cb lys 249 46.909 -15.515 27.673 0.000 2.235
+ 2386 cg lys 249 45.553 -15.826 27.032 0.000 2.235
+ 2387 cd lys 249 44.549 -14.677 27.158 0.000 2.235
+ 2388 ce lys 249 45.060 -13.352 26.582 0.250 2.235
+ 2389 nz lys 249 45.305 -13.473 25.137 -0.300 1.650
+ 2390 hz1 lys 249 44.400 -13.586 24.638 0.350 0.600
+ 2391 hz2 lys 249 45.905 -14.303 24.950 0.350 0.600
+ 2392 hz3 lys 249 45.790 -12.621 24.791 0.350 0.600
+ 2393 c lys 249 47.803 -17.806 28.318 0.600 1.870
+ 2394 o lys 249 48.041 -17.755 29.518 -0.550 1.550 1.000
+ 2395 n ile 250 47.411 -18.924 27.668 -0.400 1.830
+ 2396 h ile 250 47.227 -18.911 26.685 0.250 0.800
+ 2397 ca ile 250 47.348 -20.180 28.422 0.100 2.265
+ 2398 cb ile 250 46.513 -21.235 27.674 0.000 2.265
+ 2399 cg2 ile 250 46.380 -22.514 28.506 0.000 2.165
+ 2400 cg1 ile 250 45.119 -20.712 27.333 0.000 2.235
+ 2401 cd1 ile 250 44.258 -21.713 26.560 0.000 2.165
+ 2402 c ile 250 48.722 -20.739 28.771 0.600 1.870
+ 2403 o ile 250 48.995 -21.114 29.906 -0.550 1.550 0.000
+ 2404 n val 251 49.584 -20.759 27.735 -0.400 1.830
+ 2405 h val 251 49.291 -20.416 26.842 0.250 0.800
+ 2406 ca val 251 50.943 -21.257 27.965 0.100 2.265
+ 2407 cb val 251 51.624 -21.600 26.624 0.000 2.265
+ 2408 cg1 val 251 51.789 -20.373 25.725 0.000 2.165
+ 2409 cg2 val 251 52.943 -22.355 26.818 0.000 2.165
+ 2410 c val 251 51.806 -20.360 28.854 0.600 1.870
+ 2411 o val 251 52.700 -20.816 29.558 -0.550 1.550 0.000
+ 2412 n ser 252 51.459 -19.057 28.830 -0.400 1.830
+ 2413 h ser 252 50.724 -18.736 28.230 0.250 0.800
+ 2414 ca ser 252 52.104 -18.152 29.783 0.100 2.265
+ 2415 cb ser 252 52.004 -16.705 29.291 0.250 2.235
+ 2416 og ser 252 50.628 -16.312 29.213 -0.650 1.550
+ 2417 hg ser 252 50.252 -16.458 30.072 0.400 0.760
+ 2418 c ser 252 51.569 -18.265 31.203 0.600 1.870
+ 2419 o ser 252 52.268 -18.028 32.181 -0.550 1.550 0.000
+ 2420 n gly 253 50.273 -18.632 31.257 -0.400 1.830
+ 2421 h gly 253 49.758 -18.760 30.409 0.250 0.800
+ 2422 ca gly 253 49.611 -18.738 32.555 0.100 2.235
+ 2423 c gly 253 49.259 -17.394 33.153 0.600 1.870
+ 2424 o gly 253 49.620 -17.073 34.278 -0.550 1.550 0.000
+ 2425 n lys 254 48.541 -16.607 32.331 -0.400 1.830
+ 2426 h lys 254 48.219 -16.948 31.446 0.250 0.800
+ 2427 ca lys 254 48.179 -15.286 32.835 0.100 2.265
+ 2428 cb lys 254 48.331 -14.240 31.730 0.000 2.235
+ 2429 cg lys 254 49.090 -12.986 32.187 0.000 2.235
+ 2430 cd lys 254 48.345 -12.116 33.205 0.000 2.235
+ 2431 ce lys 254 49.140 -10.865 33.591 0.250 2.235
+ 2432 nz lys 254 48.316 -9.976 34.426 -0.300 1.650
+ 2433 hz1 lys 254 48.196 -10.377 35.378 0.350 0.600
+ 2434 hz2 lys 254 47.384 -9.857 33.980 0.350 0.600
+ 2435 hz3 lys 254 48.780 -9.048 34.502 0.350 0.600
+ 2436 c lys 254 46.813 -15.263 33.499 0.600 1.870
+ 2437 o lys 254 45.799 -14.892 32.919 -0.550 1.550 1.000
+ 2438 n val 255 46.865 -15.703 34.771 -0.400 1.830
+ 2439 h val 255 47.744 -15.968 35.167 0.250 0.800
+ 2440 ca val 255 45.644 -15.785 35.566 0.100 2.265
+ 2441 cb val 255 45.577 -17.105 36.351 0.000 2.265
+ 2442 cg1 val 255 44.151 -17.367 36.850 0.000 2.165
+ 2443 cg2 val 255 46.119 -18.293 35.550 0.000 2.165
+ 2444 c val 255 45.478 -14.604 36.509 0.600 1.870
+ 2445 o val 255 45.897 -14.619 37.662 -0.550 1.550 0.000
+ 2446 n arg 256 44.810 -13.577 35.954 -0.400 1.830
+ 2447 h arg 256 44.525 -13.628 34.997 0.250 0.800
+ 2448 ca arg 256 44.359 -12.485 36.815 0.100 2.265
+ 2449 cb arg 256 44.023 -11.271 35.941 0.000 2.235
+ 2450 cg arg 256 43.320 -10.124 36.669 0.000 2.235
+ 2451 cd arg 256 42.781 -9.072 35.700 0.100 2.235
+ 2452 ne arg 256 41.772 -8.249 36.364 -0.400 1.830
+ 2453 he arg 256 42.058 -7.551 37.021 0.300 0.800
+ 2454 cz arg 256 40.457 -8.498 36.164 0.500 1.870
+ 2455 nh1 arg 256 40.045 -9.397 35.268 -0.450 1.830
+ 2456 hh11 arg 256 40.702 -9.889 34.699 0.350 0.600
+ 2457 hh12 arg 256 39.067 -9.583 35.161 0.350 0.600
+ 2458 nh2 arg 256 39.553 -7.837 36.879 -0.450 1.830
+ 2459 hh21 arg 256 39.843 -7.173 37.568 0.350 0.600
+ 2460 hh22 arg 256 38.577 -8.005 36.732 0.350 0.600
+ 2461 c arg 256 43.162 -12.909 37.651 0.600 1.870
+ 2462 o arg 256 42.141 -13.341 37.133 -0.550 1.550 1.000
+ 2463 n phe 257 43.337 -12.752 38.975 -0.400 1.830
+ 2464 h phe 257 44.197 -12.400 39.346 0.250 0.800
+ 2465 ca phe 257 42.180 -12.993 39.834 0.100 2.265
+ 2466 cb phe 257 42.578 -13.682 41.139 0.000 2.235
+ 2467 cg phe 257 43.270 -15.001 40.904 0.000 2.040
+ 2468 cd1 phe 257 44.669 -15.083 41.076 0.000 1.990
+ 2469 cd2 phe 257 42.507 -16.132 40.542 0.000 1.990
+ 2470 ce1 phe 257 45.317 -16.321 40.901 0.000 1.990
+ 2471 ce2 phe 257 43.155 -17.368 40.367 0.000 1.990
+ 2472 cz phe 257 44.550 -17.454 40.556 0.000 1.990
+ 2473 c phe 257 41.457 -11.704 40.174 0.600 1.870
+ 2474 o phe 257 42.038 -10.773 40.721 -0.550 1.550 0.000
+ 2475 n pro 258 40.141 -11.687 39.840 -0.250 1.830
+ 2476 cd pro 258 39.391 -12.735 39.156 0.100 2.235
+ 2477 ca pro 258 39.307 -10.532 40.188 0.100 2.265
+ 2478 cb pro 258 38.012 -10.819 39.424 0.000 2.235
+ 2479 cg pro 258 37.933 -12.341 39.347 0.000 2.235
+ 2480 c pro 258 39.108 -10.391 41.688 0.600 1.870
+ 2481 o pro 258 39.309 -11.316 42.467 -0.550 1.550 0.000
+ 2482 n ser 259 38.725 -9.151 42.044 -0.400 1.830
+ 2483 h ser 259 38.545 -8.475 41.329 0.250 0.800
+ 2484 ca ser 259 38.715 -8.762 43.457 0.100 2.265
+ 2485 cb ser 259 38.536 -7.248 43.576 0.250 2.235
+ 2486 og ser 259 39.527 -6.588 42.783 -0.650 1.550
+ 2487 hg ser 259 39.516 -5.676 43.041 0.400 0.760
+ 2488 c ser 259 37.736 -9.472 44.380 0.600 1.870
+ 2489 o ser 259 37.944 -9.539 45.585 -0.550 1.550 0.000
+ 2490 n hsd 260 36.659 -9.999 43.764 -0.400 1.830
+ 2491 h hsd 260 36.569 -9.953 42.770 0.250 0.800
+ 2492 ca hsd 260 35.644 -10.669 44.581 0.100 2.265
+ 2493 cb hsd 260 34.255 -10.492 43.955 0.000 2.235
+ 2494 cg hsd 260 34.172 -11.164 42.600 0.100 2.040
+ 2495 nd1 hsd 260 34.736 -10.672 41.483 -0.400 1.720
+ 2496 ce1 hsd 260 34.433 -11.539 40.464 0.300 2.100
+ 2497 cd2 hsd 260 33.510 -12.355 42.280 0.100 2.100
+ 2498 ne2 hsd 260 33.681 -12.574 40.952 -0.400 1.720
+ 2499 he2 hsd 260 33.329 -13.332 40.439 0.300 0.800
+ 2500 c hsd 260 35.910 -12.125 44.946 0.600 1.870
+ 2501 o hsd 260 35.133 -12.759 45.649 -0.550 1.550 0.000
+ 2502 n phe 261 37.054 -12.623 44.439 -0.400 1.830
+ 2503 h phe 261 37.655 -12.054 43.880 0.250 0.800
+ 2504 ca phe 261 37.462 -13.978 44.805 0.100 2.265
+ 2505 cb phe 261 38.467 -14.535 43.783 0.000 2.235
+ 2506 cg phe 261 37.855 -14.984 42.466 0.000 2.040
+ 2507 cd1 phe 261 36.501 -14.733 42.140 0.000 1.990
+ 2508 cd2 phe 261 38.693 -15.678 41.567 0.000 1.990
+ 2509 ce1 phe 261 35.982 -15.192 40.914 0.000 1.990
+ 2510 ce2 phe 261 38.177 -16.140 40.340 0.000 1.990
+ 2511 cz phe 261 36.823 -15.899 40.029 0.000 1.990
+ 2512 c phe 261 38.082 -14.036 46.187 0.600 1.870
+ 2513 o phe 261 38.894 -13.200 46.566 -0.550 1.550 0.000
+ 2514 n ser 262 37.672 -15.095 46.915 -0.400 1.830
+ 2515 h ser 262 36.973 -15.709 46.549 0.250 0.800
+ 2516 ca ser 262 38.337 -15.363 48.192 0.100 2.265
+ 2517 cb ser 262 37.542 -16.377 49.023 0.250 2.235
+ 2518 og ser 262 37.470 -17.625 48.329 -0.650 1.550
+ 2519 hg ser 262 36.773 -17.532 47.691 0.400 0.760
+ 2520 c ser 262 39.765 -15.842 48.001 0.600 1.870
+ 2521 o ser 262 40.171 -16.184 46.898 -0.550 1.550 0.000
+ 2522 n ser 263 40.499 -15.860 49.131 -0.400 1.830
+ 2523 h ser 263 40.096 -15.572 50.000 0.250 0.800
+ 2524 ca ser 263 41.866 -16.383 49.078 0.100 2.265
+ 2525 cb ser 263 42.638 -15.965 50.325 0.250 2.235
+ 2526 og ser 263 42.594 -14.541 50.449 -0.650 1.550
+ 2527 hg ser 263 42.937 -14.184 49.641 0.400 0.760
+ 2528 c ser 263 41.958 -17.885 48.882 0.600 1.870
+ 2529 o ser 263 42.914 -18.410 48.326 -0.550 1.550 0.000
+ 2530 n asp 264 40.881 -18.541 49.350 -0.400 1.830
+ 2531 h asp 264 40.156 -18.033 49.815 0.250 0.800
+ 2532 ca asp 264 40.746 -19.990 49.206 0.100 2.265
+ 2533 cb asp 264 39.610 -20.490 50.107 0.000 2.235
+ 2534 cg asp 264 39.949 -20.366 51.585 0.140 1.870
+ 2535 od1 asp 264 40.386 -19.301 52.023 -0.570 1.660
+ 2536 od2 asp 264 39.762 -21.343 52.302 -0.570 1.660
+ 2537 c asp 264 40.510 -20.412 47.768 0.600 1.870
+ 2538 o asp 264 41.109 -21.351 47.257 -0.550 1.550 -1.000
+ 2539 n leu 265 39.622 -19.623 47.128 -0.400 1.830
+ 2540 h leu 265 39.165 -18.884 47.624 0.250 0.800
+ 2541 ca leu 265 39.387 -19.830 45.701 0.100 2.265
+ 2542 cb leu 265 38.136 -19.067 45.258 0.000 2.235
+ 2543 cg leu 265 37.678 -19.412 43.838 0.000 2.265
+ 2544 cd1 leu 265 37.455 -20.913 43.654 0.000 2.165
+ 2545 cd2 leu 265 36.460 -18.594 43.415 0.000 2.165
+ 2546 c leu 265 40.583 -19.483 44.829 0.600 1.870
+ 2547 o leu 265 40.915 -20.197 43.892 -0.550 1.550 0.000
+ 2548 n lys 266 41.240 -18.367 45.214 -0.400 1.830
+ 2549 h lys 266 40.880 -17.829 45.977 0.250 0.800
+ 2550 ca lys 266 42.482 -17.970 44.541 0.100 2.265
+ 2551 cb lys 266 43.089 -16.729 45.200 0.000 2.235
+ 2552 cg lys 266 42.485 -15.376 44.812 0.000 2.235
+ 2553 cd lys 266 43.041 -14.263 45.710 0.000 2.235
+ 2554 ce lys 266 42.594 -12.837 45.358 0.250 2.235
+ 2555 nz lys 266 43.280 -12.350 44.149 -0.300 1.650
+ 2556 hz1 lys 266 42.965 -12.911 43.335 0.350 0.600
+ 2557 hz2 lys 266 44.310 -12.446 44.261 0.350 0.600
+ 2558 hz3 lys 266 43.047 -11.348 43.984 0.350 0.600
+ 2559 c lys 266 43.533 -19.064 44.510 0.600 1.870
+ 2560 o lys 266 44.147 -19.326 43.485 -0.550 1.550 1.000
+ 2561 n asp 267 43.691 -19.697 45.692 -0.400 1.830
+ 2562 h asp 267 43.109 -19.465 46.473 0.250 0.800
+ 2563 ca asp 267 44.711 -20.735 45.829 0.100 2.265
+ 2564 cb asp 267 44.931 -21.035 47.315 0.000 2.235
+ 2565 cg asp 267 46.291 -21.671 47.519 0.140 1.870
+ 2566 od1 asp 267 47.291 -20.962 47.408 -0.570 1.660
+ 2567 od2 asp 267 46.343 -22.869 47.785 -0.570 1.660
+ 2568 c asp 267 44.441 -22.000 45.032 0.600 1.870
+ 2569 o asp 267 45.332 -22.587 44.430 -0.550 1.550 -1.000
+ 2570 n leu 268 43.144 -22.364 45.031 -0.400 1.830
+ 2571 h leu 268 42.488 -21.822 45.557 0.250 0.800
+ 2572 ca leu 268 42.704 -23.518 44.247 0.100 2.265
+ 2573 cb leu 268 41.232 -23.804 44.552 0.000 2.235
+ 2574 cg leu 268 40.706 -25.106 43.946 0.000 2.265
+ 2575 cd1 leu 268 41.470 -26.333 44.449 0.000 2.165
+ 2576 cd2 leu 268 39.199 -25.235 44.149 0.000 2.165
+ 2577 c leu 268 42.936 -23.371 42.752 0.600 1.870
+ 2578 o leu 268 43.316 -24.311 42.065 -0.550 1.550 0.000
+ 2579 n leu 269 42.708 -22.125 42.292 -0.400 1.830
+ 2580 h leu 269 42.417 -21.408 42.927 0.250 0.800
+ 2581 ca leu 269 42.926 -21.844 40.874 0.100 2.265
+ 2582 cb leu 269 42.067 -20.661 40.428 0.000 2.235
+ 2583 cg leu 269 40.566 -20.839 40.685 0.000 2.265
+ 2584 cd1 leu 269 39.785 -19.578 40.318 0.000 2.165
+ 2585 cd2 leu 269 39.989 -22.081 40.005 0.000 2.165
+ 2586 c leu 269 44.379 -21.649 40.464 0.600 1.870
+ 2587 o leu 269 44.716 -21.730 39.291 -0.550 1.550 0.000
+ 2588 n arg 270 45.236 -21.429 41.484 -0.400 1.830
+ 2589 h arg 270 44.889 -21.332 42.418 0.250 0.800
+ 2590 ca arg 270 46.681 -21.476 41.227 0.100 2.265
+ 2591 cb arg 270 47.458 -20.934 42.428 0.000 2.235
+ 2592 cg arg 270 47.198 -19.456 42.711 0.000 2.235
+ 2593 cd arg 270 47.850 -18.991 44.015 0.100 2.235
+ 2594 ne arg 270 47.526 -17.592 44.280 -0.400 1.830
+ 2595 he arg 270 47.671 -16.908 43.560 0.300 0.800
+ 2596 cz arg 270 47.057 -17.199 45.485 0.500 1.870
+ 2597 nh1 arg 270 46.859 -18.065 46.478 -0.450 1.830
+ 2598 hh11 arg 270 47.065 -19.040 46.357 0.350 0.600
+ 2599 hh12 arg 270 46.501 -17.758 47.359 0.350 0.600
+ 2600 nh2 arg 270 46.791 -15.910 45.682 -0.450 1.830
+ 2601 hh21 arg 270 46.942 -15.249 44.945 0.350 0.600
+ 2602 hh22 arg 270 46.443 -15.598 46.565 0.350 0.600
+ 2603 c arg 270 47.168 -22.882 40.918 0.600 1.870
+ 2604 o arg 270 47.997 -23.113 40.047 -0.550 1.550 1.000
+ 2605 n asn 271 46.582 -23.813 41.694 -0.400 1.830
+ 2606 h asn 271 45.893 -23.528 42.363 0.250 0.800
+ 2607 ca asn 271 46.965 -25.220 41.567 0.100 2.265
+ 2608 cb asn 271 46.691 -25.950 42.879 0.000 2.235
+ 2609 cg asn 271 47.563 -25.411 43.998 0.550 1.870
+ 2610 od1 asn 271 47.085 -24.890 44.997 -0.550 1.550
+ 2611 nd2 asn 271 48.880 -25.574 43.779 -0.600 1.830
+ 2612 hd21 asn 271 49.551 -25.258 44.450 0.300 0.800
+ 2613 hd22 asn 271 49.203 -26.012 42.941 0.300 0.800
+ 2614 c asn 271 46.321 -25.969 40.412 0.600 1.870
+ 2615 o asn 271 46.890 -26.904 39.860 -0.550 1.550 0.000
+ 2616 n leu 272 45.101 -25.508 40.072 -0.400 1.830
+ 2617 h leu 272 44.714 -24.715 40.543 0.250 0.800
+ 2618 ca leu 272 44.420 -26.133 38.939 0.100 2.265
+ 2619 cb leu 272 42.903 -26.099 39.119 0.000 2.235
+ 2620 cg leu 272 42.377 -27.066 40.180 0.000 2.265
+ 2621 cd1 leu 272 40.859 -26.952 40.323 0.000 2.165
+ 2622 cd2 leu 272 42.800 -28.510 39.905 0.000 2.165
+ 2623 c leu 272 44.822 -25.544 37.604 0.600 1.870
+ 2624 o leu 272 45.052 -26.258 36.634 -0.550 1.550 0.000
+ 2625 n leu 273 44.958 -24.198 37.616 -0.400 1.830
+ 2626 h leu 273 44.748 -23.671 38.440 0.250 0.800
+ 2627 ca leu 273 45.617 -23.580 36.463 0.100 2.265
+ 2628 cb leu 273 45.040 -22.207 36.078 0.000 2.235
+ 2629 cg leu 273 43.586 -22.160 35.586 0.000 2.265
+ 2630 cd1 leu 273 43.224 -23.351 34.695 0.000 2.165
+ 2631 cd2 leu 273 42.588 -21.923 36.720 0.000 2.165
+ 2632 c leu 273 47.122 -23.473 36.630 0.600 1.870
+ 2633 o leu 273 47.726 -22.420 36.463 -0.550 1.550 0.000
+ 2634 n gln 274 47.699 -24.645 36.953 -0.400 1.830
+ 2635 h gln 274 47.135 -25.462 37.079 0.250 0.800
+ 2636 ca gln 274 49.154 -24.722 36.956 0.100 2.265
+ 2637 cb gln 274 49.606 -25.611 38.116 0.000 2.235
+ 2638 cg gln 274 51.117 -25.852 38.190 0.000 2.235
+ 2639 cd gln 274 51.860 -24.553 38.396 0.550 1.870
+ 2640 oe1 gln 274 52.383 -23.949 37.467 -0.550 1.550
+ 2641 ne2 gln 274 51.891 -24.164 39.680 -0.600 1.830
+ 2642 he21 gln 274 51.418 -24.704 40.377 0.300 0.800
+ 2643 he22 gln 274 52.377 -23.335 39.955 0.300 0.800
+ 2644 c gln 274 49.651 -25.253 35.628 0.600 1.870
+ 2645 o gln 274 49.243 -26.317 35.190 -0.550 1.550 0.000
+ 2646 n val 275 50.544 -24.463 35.002 -0.400 1.830
+ 2647 h val 275 50.861 -23.629 35.454 0.250 0.800
+ 2648 ca val 275 51.047 -24.841 33.676 0.100 2.265
+ 2649 cb val 275 51.877 -23.683 33.090 0.000 2.265
+ 2650 cg1 val 275 52.448 -23.983 31.699 0.000 2.165
+ 2651 cg2 val 275 51.041 -22.400 33.059 0.000 2.165
+ 2652 c val 275 51.812 -26.163 33.657 0.600 1.870
+ 2653 o val 275 51.653 -26.992 32.768 -0.550 1.550 0.000
+ 2654 n asp 276 52.625 -26.324 34.718 -0.400 1.830
+ 2655 h asp 276 52.694 -25.603 35.409 0.250 0.800
+ 2656 ca asp 276 53.338 -27.586 34.901 0.100 2.265
+ 2657 cb asp 276 54.538 -27.322 35.819 0.000 2.235
+ 2658 cg asp 276 55.626 -28.368 35.658 0.140 1.870
+ 2659 od1 asp 276 55.327 -29.553 35.749 -0.570 1.660
+ 2660 od2 asp 276 56.776 -27.988 35.450 -0.570 1.660
+ 2661 c asp 276 52.439 -28.692 35.442 0.600 1.870
+ 2662 o asp 276 51.772 -28.539 36.458 -0.550 1.550 -1.000
+ 2663 n leu 277 52.452 -29.823 34.703 -0.400 1.830
+ 2664 h leu 277 53.064 -29.898 33.915 0.250 0.800
+ 2665 ca leu 277 51.584 -30.923 35.130 0.100 2.265
+ 2666 cb leu 277 51.151 -31.812 33.946 0.000 2.235
+ 2667 cg leu 277 52.216 -32.515 33.086 0.000 2.265
+ 2668 cd1 leu 277 52.928 -33.676 33.784 0.000 2.165
+ 2669 cd2 leu 277 51.597 -33.024 31.785 0.000 2.165
+ 2670 c leu 277 52.047 -31.725 36.338 0.600 1.870
+ 2671 o leu 277 51.244 -32.295 37.065 -0.550 1.550 0.000
+ 2672 n thr 278 53.382 -31.708 36.550 -0.400 1.830
+ 2673 h thr 278 53.996 -31.237 35.917 0.250 0.800
+ 2674 ca thr 278 53.895 -32.308 37.784 0.100 2.265
+ 2675 cb thr 278 55.357 -32.748 37.646 0.250 2.265
+ 2676 og1 thr 278 56.205 -31.646 37.307 -0.650 1.550
+ 2677 hg1 thr 278 55.811 -30.863 37.670 0.400 0.760
+ 2678 cg2 thr 278 55.522 -33.876 36.628 0.000 2.165
+ 2679 c thr 278 53.730 -31.459 39.033 0.600 1.870
+ 2680 o thr 278 54.024 -31.903 40.135 -0.550 1.550 0.000
+ 2681 n lys 279 53.238 -30.220 38.818 -0.400 1.830
+ 2682 h lys 279 53.082 -29.876 37.893 0.250 0.800
+ 2683 ca lys 279 52.844 -29.425 39.981 0.100 2.265
+ 2684 cb lys 279 53.706 -28.162 40.126 0.000 2.235
+ 2685 cg lys 279 54.953 -28.315 41.011 0.000 2.235
+ 2686 cd lys 279 56.104 -29.127 40.403 0.000 2.235
+ 2687 ce lys 279 56.743 -28.474 39.173 0.250 2.235
+ 2688 nz lys 279 57.401 -27.208 39.535 -0.300 1.650
+ 2689 hz1 lys 279 58.196 -27.398 40.178 0.350 0.600
+ 2690 hz2 lys 279 56.727 -26.568 40.000 0.350 0.600
+ 2691 hz3 lys 279 57.753 -26.758 38.665 0.350 0.600
+ 2692 c lys 279 51.365 -29.064 39.992 0.600 1.870
+ 2693 o lys 279 50.951 -28.060 40.562 -0.550 1.550 1.000
+ 2694 n arg 280 50.584 -29.936 39.327 -0.400 1.830
+ 2695 h arg 280 50.983 -30.765 38.935 0.250 0.800
+ 2696 ca arg 280 49.146 -29.678 39.241 0.100 2.265
+ 2697 cb arg 280 48.694 -29.880 37.788 0.000 2.235
+ 2698 cg arg 280 47.249 -29.488 37.457 0.000 2.235
+ 2699 cd arg 280 46.919 -29.675 35.974 0.100 2.235
+ 2700 ne arg 280 47.733 -28.778 35.154 -0.400 1.830
+ 2701 he arg 280 48.077 -27.931 35.555 0.300 0.800
+ 2702 cz arg 280 47.995 -29.015 33.852 0.500 1.870
+ 2703 nh1 arg 280 47.519 -30.087 33.224 -0.450 1.830
+ 2704 hh11 arg 280 46.926 -30.738 33.696 0.350 0.600
+ 2705 hh12 arg 280 47.763 -30.244 32.264 0.350 0.600
+ 2706 nh2 arg 280 48.757 -28.156 33.182 -0.450 1.830
+ 2707 hh21 arg 280 49.139 -27.358 33.650 0.350 0.600
+ 2708 hh22 arg 280 48.957 -28.304 32.211 0.350 0.600
+ 2709 c arg 280 48.357 -30.558 40.189 0.600 1.870
+ 2710 o arg 280 48.598 -31.754 40.292 -0.550 1.550 1.000
+ 2711 n phe 281 47.380 -29.914 40.860 -0.400 1.830
+ 2712 h phe 281 47.252 -28.931 40.725 0.250 0.800
+ 2713 ca phe 281 46.442 -30.702 41.667 0.100 2.265
+ 2714 cb phe 281 45.484 -29.793 42.444 0.000 2.235
+ 2715 cg phe 281 46.015 -29.314 43.784 0.000 2.040
+ 2716 cd1 phe 281 47.397 -29.320 44.086 0.000 1.990
+ 2717 cd2 phe 281 45.074 -28.839 44.723 0.000 1.990
+ 2718 ce1 phe 281 47.841 -28.837 45.333 0.000 1.990
+ 2719 ce2 phe 281 45.514 -28.353 45.969 0.000 1.990
+ 2720 cz phe 281 46.894 -28.353 46.260 0.000 1.990
+ 2721 c phe 281 45.633 -31.667 40.820 0.600 1.870
+ 2722 o phe 281 45.214 -31.357 39.711 -0.550 1.550 0.000
+ 2723 n gly 282 45.483 -32.877 41.385 -0.400 1.830
+ 2724 h gly 282 45.814 -33.075 42.308 0.250 0.800
+ 2725 ca gly 282 44.923 -33.928 40.541 0.100 2.235
+ 2726 c gly 282 45.983 -34.831 39.940 0.600 1.870
+ 2727 o gly 282 45.846 -36.048 39.907 -0.550 1.550 0.000
+ 2728 n asn 283 47.064 -34.166 39.479 -0.400 1.830
+ 2729 h asn 283 47.104 -33.166 39.531 0.250 0.800
+ 2730 ca asn 283 48.208 -34.930 38.980 0.100 2.265
+ 2731 cb asn 283 48.642 -34.370 37.619 0.000 2.235
+ 2732 cg asn 283 49.479 -35.367 36.829 0.550 1.870
+ 2733 od1 asn 283 50.537 -35.050 36.299 -0.550 1.550
+ 2734 nd2 asn 283 48.937 -36.597 36.759 -0.600 1.830
+ 2735 hd21 asn 283 49.395 -37.310 36.231 0.300 0.800
+ 2736 hd22 asn 283 48.080 -36.822 37.221 0.300 0.800
+ 2737 c asn 283 49.381 -35.040 39.950 0.600 1.870
+ 2738 o asn 283 50.475 -35.460 39.591 -0.550 1.550 0.000
+ 2739 n leu 284 49.104 -34.657 41.212 -0.400 1.830
+ 2740 h leu 284 48.195 -34.331 41.466 0.250 0.800
+ 2741 ca leu 284 50.122 -34.892 42.234 0.100 2.265
+ 2742 cb leu 284 50.000 -33.858 43.355 0.000 2.235
+ 2743 cg leu 284 50.427 -32.450 42.937 0.000 2.265
+ 2744 cd1 leu 284 50.212 -31.438 44.058 0.000 2.165
+ 2745 cd2 leu 284 51.867 -32.414 42.431 0.000 2.165
+ 2746 c leu 284 50.064 -36.311 42.773 0.600 1.870
+ 2747 o leu 284 49.301 -37.145 42.303 -0.550 1.550 0.000
+ 2748 n lys 285 50.918 -36.550 43.788 -0.400 1.830
+ 2749 h lys 285 51.497 -35.820 44.152 0.250 0.800
+ 2750 ca lys 285 50.977 -37.905 44.338 0.100 2.265
+ 2751 cb lys 285 52.341 -38.119 45.011 0.000 2.235
+ 2752 cg lys 285 52.679 -39.584 45.323 0.000 2.235
+ 2753 cd lys 285 54.136 -39.781 45.761 0.000 2.235
+ 2754 ce lys 285 55.133 -39.494 44.631 0.250 2.235
+ 2755 nz lys 285 56.506 -39.628 45.137 -0.300 1.650
+ 2756 hz1 lys 285 56.652 -40.590 45.504 0.350 0.600
+ 2757 hz2 lys 285 56.650 -38.939 45.903 0.350 0.600
+ 2758 hz3 lys 285 57.188 -39.444 44.374 0.350 0.600
+ 2759 c lys 285 49.795 -38.281 45.226 0.600 1.870
+ 2760 o lys 285 49.438 -39.446 45.352 -0.550 1.550 1.000
+ 2761 n asn 286 49.167 -37.231 45.794 -0.400 1.830
+ 2762 h asn 286 49.515 -36.299 45.685 0.250 0.800
+ 2763 ca asn 286 47.880 -37.480 46.446 0.100 2.265
+ 2764 cb asn 286 47.803 -36.692 47.763 0.000 2.235
+ 2765 cg asn 286 46.769 -37.263 48.723 0.550 1.870
+ 2766 od1 asn 286 46.042 -36.536 49.387 -0.550 1.550
+ 2767 nd2 asn 286 46.736 -38.609 48.779 -0.600 1.830
+ 2768 hd21 asn 286 47.364 -39.177 48.247 0.300 0.800
+ 2769 hd22 asn 286 46.066 -39.064 49.366 0.300 0.800
+ 2770 c asn 286 46.668 -37.264 45.540 0.600 1.870
+ 2771 o asn 286 45.544 -37.622 45.872 -0.550 1.550 0.000
+ 2772 n gly 287 46.972 -36.694 44.354 -0.400 1.830
+ 2773 h gly 287 47.892 -36.338 44.194 0.250 0.800
+ 2774 ca gly 287 46.000 -36.649 43.264 0.100 2.235
+ 2775 c gly 287 44.747 -35.841 43.518 0.600 1.870
+ 2776 o gly 287 44.769 -34.650 43.807 -0.550 1.550 0.000
+ 2777 n val 288 43.638 -36.590 43.378 -0.400 1.830
+ 2778 h val 288 43.745 -37.561 43.167 0.250 0.800
+ 2779 ca val 288 42.305 -36.012 43.550 0.100 2.265
+ 2780 cb val 288 41.253 -37.023 43.047 0.000 2.265
+ 2781 cg1 val 288 41.246 -38.327 43.855 0.000 2.165
+ 2782 cg2 val 288 39.863 -36.391 42.914 0.000 2.165
+ 2783 c val 288 42.018 -35.521 44.967 0.600 1.870
+ 2784 o val 288 41.257 -34.586 45.186 -0.550 1.550 0.000
+ 2785 n asn 289 42.706 -36.185 45.923 -0.400 1.830
+ 2786 h asn 289 43.342 -36.914 45.671 0.250 0.800
+ 2787 ca asn 289 42.556 -35.806 47.327 0.100 2.265
+ 2788 cb asn 289 43.057 -36.905 48.274 0.000 2.235
+ 2789 cg asn 289 42.488 -38.268 47.925 0.550 1.870
+ 2790 od1 asn 289 41.316 -38.565 48.121 -0.550 1.550
+ 2791 nd2 asn 289 43.403 -39.100 47.399 -0.600 1.830
+ 2792 hd21 asn 289 43.152 -40.033 47.141 0.300 0.800
+ 2793 hd22 asn 289 44.346 -38.797 47.255 0.300 0.800
+ 2794 c asn 289 43.181 -34.475 47.709 0.600 1.870
+ 2795 o asn 289 42.818 -33.894 48.721 -0.550 1.550 0.000
+ 2796 n asp 290 44.101 -33.984 46.847 -0.400 1.830
+ 2797 h asp 290 44.400 -34.518 46.055 0.250 0.800
+ 2798 ca asp 290 44.594 -32.613 47.046 0.100 2.265
+ 2799 cb asp 290 45.792 -32.299 46.137 0.000 2.235
+ 2800 cg asp 290 46.993 -33.181 46.425 0.140 1.870
+ 2801 od1 asp 290 47.599 -33.035 47.486 -0.570 1.660
+ 2802 od2 asp 290 47.328 -34.000 45.575 -0.570 1.660
+ 2803 c asp 290 43.527 -31.545 46.832 0.600 1.870
+ 2804 o asp 290 43.560 -30.463 47.406 -0.550 1.550 -1.000
+ 2805 n ile 291 42.561 -31.924 45.972 -0.400 1.830
+ 2806 h ile 291 42.584 -32.846 45.587 0.250 0.800
+ 2807 ca ile 291 41.426 -31.040 45.703 0.100 2.265
+ 2808 cb ile 291 40.868 -31.323 44.300 0.000 2.265
+ 2809 cg2 ile 291 39.824 -30.266 43.913 0.000 2.165
+ 2810 cg1 ile 291 41.995 -31.383 43.264 0.000 2.235
+ 2811 cd1 ile 291 41.514 -31.894 41.907 0.000 2.165
+ 2812 c ile 291 40.337 -31.176 46.756 0.600 1.870
+ 2813 o ile 291 39.732 -30.208 47.202 -0.550 1.550 0.000
+ 2814 n lys 292 40.134 -32.449 47.150 -0.400 1.830
+ 2815 h lys 292 40.708 -33.185 46.788 0.250 0.800
+ 2816 ca lys 292 39.095 -32.735 48.140 0.100 2.265
+ 2817 cb lys 292 38.735 -34.224 48.095 0.000 2.235
+ 2818 cg lys 292 38.387 -34.656 46.666 0.000 2.235
+ 2819 cd lys 292 38.102 -36.148 46.487 0.000 2.235
+ 2820 ce lys 292 36.788 -36.596 47.125 0.250 2.235
+ 2821 nz lys 292 36.572 -38.021 46.830 -0.300 1.650
+ 2822 hz1 lys 292 37.342 -38.578 47.249 0.350 0.600
+ 2823 hz2 lys 292 36.583 -38.182 45.800 0.350 0.600
+ 2824 hz3 lys 292 35.663 -38.344 47.215 0.350 0.600
+ 2825 c lys 292 39.421 -32.279 49.552 0.600 1.870
+ 2826 o lys 292 38.538 -31.988 50.350 -0.550 1.550 1.000
+ 2827 n asn 293 40.742 -32.208 49.811 -0.400 1.830
+ 2828 h asn 293 41.411 -32.431 49.101 0.250 0.800
+ 2829 ca asn 293 41.177 -31.732 51.124 0.100 2.265
+ 2830 cb asn 293 42.403 -32.502 51.624 0.000 2.235
+ 2831 cg asn 293 42.118 -33.989 51.729 0.550 1.870
+ 2832 od1 asn 293 41.015 -34.432 52.034 -0.550 1.550
+ 2833 nd2 asn 293 43.196 -34.745 51.461 -0.600 1.830
+ 2834 hd21 asn 293 44.066 -34.323 51.203 0.300 0.800
+ 2835 hd22 asn 293 43.146 -35.742 51.503 0.300 0.800
+ 2836 c asn 293 41.453 -30.238 51.183 0.600 1.870
+ 2837 o asn 293 41.784 -29.692 52.228 -0.550 1.550 0.000
+ 2838 n hsd 294 41.291 -29.594 50.006 -0.400 1.830
+ 2839 h hsd 294 41.022 -30.089 49.180 0.250 0.800
+ 2840 ca hsd 294 41.507 -28.148 49.946 0.100 2.265
+ 2841 cb hsd 294 41.494 -27.677 48.481 0.000 2.235
+ 2842 cg hsd 294 42.170 -26.332 48.339 0.100 2.040
+ 2843 nd1 hsd 294 41.513 -25.160 48.377 -0.400 1.720
+ 2844 ce1 hsd 294 42.447 -24.166 48.237 0.300 2.100
+ 2845 cd2 hsd 294 43.536 -26.078 48.169 0.100 2.100
+ 2846 ne2 hsd 294 43.690 -24.731 48.108 -0.400 1.720
+ 2847 he2 hsd 294 44.536 -24.245 48.016 0.300 0.800
+ 2848 c hsd 294 40.519 -27.374 50.807 0.600 1.870
+ 2849 o hsd 294 39.391 -27.793 51.042 -0.550 1.550 0.000
+ 2850 n lys 295 41.025 -26.223 51.283 -0.400 1.830
+ 2851 h lys 295 41.934 -25.928 50.993 0.250 0.800
+ 2852 ca lys 295 40.245 -25.397 52.201 0.100 2.265
+ 2853 cb lys 295 41.122 -24.285 52.764 0.000 2.235
+ 2854 cg lys 295 42.286 -24.768 53.628 0.000 2.235
+ 2855 cd lys 295 43.085 -23.578 54.158 0.000 2.235
+ 2856 ce lys 295 42.205 -22.634 54.981 0.250 2.235
+ 2857 nz lys 295 43.000 -21.470 55.386 -0.300 1.650
+ 2858 hz1 lys 295 43.301 -20.946 54.540 0.350 0.600
+ 2859 hz2 lys 295 43.832 -21.796 55.917 0.350 0.600
+ 2860 hz3 lys 295 42.421 -20.852 55.988 0.350 0.600
+ 2861 c lys 295 38.969 -24.810 51.622 0.600 1.870
+ 2862 o lys 295 38.000 -24.557 52.325 -0.550 1.550 1.000
+ 2863 n trp 296 39.001 -24.636 50.284 -0.400 1.830
+ 2864 h trp 296 39.833 -24.821 49.762 0.250 0.800
+ 2865 ca trp 296 37.776 -24.211 49.610 0.100 2.265
+ 2866 cb trp 296 38.074 -23.841 48.156 0.000 2.235
+ 2867 cg trp 296 36.966 -22.960 47.629 -0.030 2.040
+ 2868 cd2 trp 296 36.106 -23.195 46.497 0.100 2.040
+ 2869 ce2 trp 296 35.228 -22.065 46.389 -0.040 2.040
+ 2870 ce3 trp 296 36.008 -24.256 45.573 -0.030 1.990
+ 2871 cd1 trp 296 36.571 -21.715 48.139 0.060 2.100
+ 2872 ne1 trp 296 35.552 -21.185 47.416 -0.360 1.720
+ 2873 he1 trp 296 35.136 -20.312 47.574 0.300 0.800
+ 2874 cz2 trp 296 34.270 -22.013 45.353 0.000 1.990
+ 2875 cz3 trp 296 35.047 -24.194 44.541 0.000 1.990
+ 2876 ch2 trp 296 34.184 -23.079 44.431 0.000 1.990
+ 2877 c trp 296 36.637 -25.215 49.704 0.600 1.870
+ 2878 o trp 296 35.476 -24.853 49.846 -0.550 1.550 0.000
+ 2879 n phe 297 37.037 -26.502 49.656 -0.400 1.830
+ 2880 h phe 297 38.012 -26.728 49.598 0.250 0.800
+ 2881 ca phe 297 36.027 -27.548 49.805 0.100 2.265
+ 2882 cb phe 297 36.344 -28.735 48.892 0.000 2.235
+ 2883 cg phe 297 36.105 -28.398 47.437 0.000 2.040
+ 2884 cd1 phe 297 34.783 -28.370 46.940 0.000 1.990
+ 2885 cd2 phe 297 37.208 -28.147 46.591 0.000 1.990
+ 2886 ce1 phe 297 34.560 -28.110 45.574 0.000 1.990
+ 2887 ce2 phe 297 36.985 -27.887 45.224 0.000 1.990
+ 2888 cz phe 297 35.664 -27.880 44.727 0.000 1.990
+ 2889 c phe 297 35.807 -28.036 51.229 0.600 1.870
+ 2890 o phe 297 35.276 -29.116 51.450 -0.550 1.550 0.000
+ 2891 n ala 298 36.220 -27.182 52.194 -0.400 1.830
+ 2892 h ala 298 36.666 -26.317 51.957 0.250 0.800
+ 2893 ca ala 298 36.010 -27.545 53.599 0.100 2.265
+ 2894 cb ala 298 36.734 -26.563 54.519 0.000 2.165
+ 2895 c ala 298 34.561 -27.644 54.053 0.600 1.870
+ 2896 o ala 298 34.242 -28.315 55.026 -0.550 1.550 0.000
+ 2897 n thr 299 33.683 -26.963 53.289 -0.400 1.830
+ 2898 h thr 299 34.001 -26.431 52.506 0.250 0.800
+ 2899 ca thr 299 32.256 -27.051 53.608 0.100 2.265
+ 2900 cb thr 299 31.587 -25.688 53.417 0.250 2.265
+ 2901 og1 thr 299 31.603 -25.312 52.032 -0.650 1.550
+ 2902 hg1 thr 299 31.112 -25.979 51.569 0.400 0.760
+ 2903 cg2 thr 299 32.241 -24.596 54.267 0.000 2.165
+ 2904 c thr 299 31.491 -28.109 52.822 0.600 1.870
+ 2905 o thr 299 30.272 -28.056 52.712 -0.550 1.550 0.000
+ 2906 n thr 300 32.264 -29.044 52.239 -0.400 1.830
+ 2907 h thr 300 33.239 -29.118 52.440 0.250 0.800
+ 2908 ca thr 300 31.635 -29.940 51.276 0.100 2.265
+ 2909 cb thr 300 32.405 -29.886 49.946 0.250 2.265
+ 2910 og1 thr 300 32.523 -28.527 49.508 -0.650 1.550
+ 2911 hg1 thr 300 33.038 -28.071 50.162 0.400 0.760
+ 2912 cg2 thr 300 31.766 -30.750 48.855 0.000 2.165
+ 2913 c thr 300 31.515 -31.365 51.774 0.600 1.870
+ 2914 o thr 300 32.502 -32.065 51.960 -0.550 1.550 0.000
+ 2915 n asp 301 30.241 -31.774 51.943 -0.400 1.830
+ 2916 h asp 301 29.473 -31.145 51.825 0.250 0.800
+ 2917 ca asp 301 30.021 -33.207 52.118 0.100 2.265
+ 2918 cb asp 301 28.796 -33.474 53.014 0.000 2.235
+ 2919 cg asp 301 28.641 -34.938 53.440 0.140 1.870
+ 2920 od1 asp 301 29.394 -35.797 52.985 -0.570 1.660
+ 2921 od2 asp 301 27.744 -35.213 54.236 -0.570 1.660
+ 2922 c asp 301 29.927 -33.908 50.778 0.600 1.870
+ 2923 o asp 301 28.931 -33.856 50.066 -0.550 1.550 -1.000
+ 2924 n trp 302 31.052 -34.584 50.493 -0.400 1.830
+ 2925 h trp 302 31.798 -34.548 51.158 0.250 0.800
+ 2926 ca trp 302 31.190 -35.353 49.256 0.100 2.265
+ 2927 cb trp 302 32.631 -35.858 49.110 0.000 2.235
+ 2928 cg trp 302 33.602 -34.699 49.115 -0.030 2.040
+ 2929 cd2 trp 302 34.025 -33.893 47.997 0.100 2.040
+ 2930 ce2 trp 302 34.943 -32.912 48.501 -0.040 2.040
+ 2931 ce3 trp 302 33.706 -33.925 46.625 -0.030 1.990
+ 2932 cd1 trp 302 34.285 -34.168 50.222 0.060 2.100
+ 2933 ne1 trp 302 35.072 -33.120 49.867 -0.360 1.720
+ 2934 he1 trp 302 35.638 -32.599 50.474 0.300 0.800
+ 2935 cz2 trp 302 35.526 -31.981 47.617 0.000 1.990
+ 2936 cz3 trp 302 34.297 -32.988 45.753 0.000 1.990
+ 2937 ch2 trp 302 35.201 -32.020 46.243 0.000 1.990
+ 2938 c trp 302 30.217 -36.512 49.142 0.600 1.870
+ 2939 o trp 302 29.733 -36.844 48.067 -0.550 1.550 0.000
+ 2940 n ile 303 29.942 -37.103 50.322 -0.400 1.830
+ 2941 h ile 303 30.319 -36.724 51.170 0.250 0.800
+ 2942 ca ile 303 29.029 -38.246 50.360 0.100 2.265
+ 2943 cb ile 303 29.253 -39.048 51.656 0.000 2.265
+ 2944 cg2 ile 303 28.438 -40.347 51.653 0.000 2.165
+ 2945 cg1 ile 303 30.742 -39.358 51.869 0.000 2.235
+ 2946 cd1 ile 303 31.366 -40.238 50.779 0.000 2.165
+ 2947 c ile 303 27.567 -37.844 50.190 0.600 1.870
+ 2948 o ile 303 26.759 -38.556 49.603 -0.550 1.550 0.000
+ 2949 n ala 304 27.276 -36.638 50.718 -0.400 1.830
+ 2950 h ala 304 27.983 -36.101 51.182 0.250 0.800
+ 2951 ca ala 304 25.915 -36.127 50.575 0.100 2.265
+ 2952 cb ala 304 25.691 -34.914 51.474 0.000 2.165
+ 2953 c ala 304 25.530 -35.764 49.155 0.600 1.870
+ 2954 o ala 304 24.461 -36.121 48.679 -0.550 1.550 0.000
+ 2955 n ile 305 26.475 -35.071 48.484 -0.400 1.830
+ 2956 h ile 305 27.326 -34.829 48.951 0.250 0.800
+ 2957 ca ile 305 26.242 -34.714 47.081 0.100 2.265
+ 2958 cb ile 305 27.327 -33.747 46.576 0.000 2.265
+ 2959 cg2 ile 305 27.102 -33.412 45.098 0.000 2.165
+ 2960 cg1 ile 305 27.295 -32.463 47.412 0.000 2.235
+ 2961 cd1 ile 305 28.209 -31.352 46.890 0.000 2.165
+ 2962 c ile 305 26.075 -35.916 46.160 0.600 1.870
+ 2963 o ile 305 25.177 -35.957 45.326 -0.550 1.550 0.000
+ 2964 n tyr 306 26.950 -36.918 46.399 -0.400 1.830
+ 2965 h tyr 306 27.677 -36.789 47.074 0.250 0.800
+ 2966 ca tyr 306 26.812 -38.206 45.710 0.100 2.265
+ 2967 cb tyr 306 27.937 -39.144 46.181 0.000 2.235
+ 2968 cg tyr 306 27.853 -40.491 45.496 0.000 2.040
+ 2969 cd1 tyr 306 28.263 -40.610 44.153 0.000 1.990
+ 2970 ce1 tyr 306 28.110 -41.847 43.507 0.000 1.990
+ 2971 cd2 tyr 306 27.341 -41.586 46.223 0.000 1.990
+ 2972 ce2 tyr 306 27.185 -42.820 45.574 0.000 1.990
+ 2973 cz tyr 306 27.554 -42.930 44.219 0.250 2.040
+ 2974 oh tyr 306 27.357 -44.132 43.571 -0.650 1.550
+ 2975 hh tyr 306 27.663 -44.070 42.675 0.400 0.760
+ 2976 c tyr 306 25.438 -38.862 45.834 0.600 1.870
+ 2977 o tyr 306 24.943 -39.486 44.902 -0.550 1.550 0.000
+ 2978 n gln 307 24.849 -38.675 47.033 -0.400 1.830
+ 2979 h gln 307 25.303 -38.122 47.734 0.250 0.800
+ 2980 ca gln 307 23.524 -39.253 47.257 0.100 2.265
+ 2981 cb gln 307 23.483 -39.941 48.620 0.000 2.235
+ 2982 cg gln 307 24.594 -40.972 48.812 0.000 2.235
+ 2983 cd gln 307 24.511 -41.534 50.211 0.550 1.870
+ 2984 oe1 gln 307 24.024 -42.635 50.439 -0.550 1.550
+ 2985 ne2 gln 307 25.019 -40.718 51.148 -0.600 1.830
+ 2986 he21 gln 307 25.410 -39.829 50.900 0.300 0.800
+ 2987 he22 gln 307 25.009 -40.999 52.106 0.300 0.800
+ 2988 c gln 307 22.364 -38.279 47.121 0.600 1.870
+ 2989 o gln 307 21.271 -38.528 47.613 -0.550 1.550 0.000
+ 2990 n arg 308 22.657 -37.148 46.440 -0.400 1.830
+ 2991 h arg 308 23.576 -37.043 46.060 0.250 0.800
+ 2992 ca arg 308 21.666 -36.093 46.193 0.100 2.265
+ 2993 cb arg 308 20.774 -36.453 44.996 0.000 2.235
+ 2994 cg arg 308 21.565 -36.558 43.686 0.000 2.235
+ 2995 cd arg 308 20.661 -36.841 42.484 0.100 2.235
+ 2996 ne arg 308 21.421 -36.860 41.237 -0.400 1.830
+ 2997 he arg 308 22.171 -37.514 41.117 0.300 0.800
+ 2998 cz arg 308 21.135 -35.993 40.240 0.500 1.870
+ 2999 nh1 arg 308 20.124 -35.137 40.350 -0.450 1.830
+ 3000 hh11 arg 308 19.537 -35.132 41.159 0.350 0.600
+ 3001 hh12 arg 308 19.946 -34.480 39.611 0.350 0.600
+ 3002 nh2 arg 308 21.868 -35.991 39.130 -0.450 1.830
+ 3003 hh21 arg 308 22.609 -36.652 39.000 0.350 0.600
+ 3004 hh22 arg 308 21.676 -35.318 38.412 0.350 0.600
+ 3005 c arg 308 20.861 -35.614 47.398 0.600 1.870
+ 3006 o arg 308 19.639 -35.554 47.390 -0.550 1.550 1.000
+ 3007 n lys 309 21.640 -35.285 48.445 -0.400 1.830
+ 3008 h lys 309 22.630 -35.293 48.317 0.250 0.800
+ 3009 ca lys 309 21.070 -34.902 49.737 0.100 2.265
+ 3010 cb lys 309 21.847 -35.586 50.859 0.000 2.235
+ 3011 cg lys 309 21.747 -37.113 50.882 0.000 2.235
+ 3012 cd lys 309 22.825 -37.735 51.773 0.000 2.235
+ 3013 ce lys 309 22.856 -37.173 53.195 0.250 2.235
+ 3014 nz lys 309 24.007 -37.745 53.908 -0.300 1.650
+ 3015 hz1 lys 309 24.022 -37.395 54.888 0.350 0.600
+ 3016 hz2 lys 309 24.885 -37.457 53.429 0.350 0.600
+ 3017 hz3 lys 309 23.925 -38.781 53.908 0.350 0.600
+ 3018 c lys 309 21.063 -33.407 50.004 0.600 1.870
+ 3019 o lys 309 20.253 -32.900 50.770 -0.550 1.550 1.000
+ 3020 n val 310 22.029 -32.731 49.350 -0.400 1.830
+ 3021 h val 310 22.597 -33.194 48.670 0.250 0.800
+ 3022 ca val 310 22.193 -31.295 49.576 0.100 2.265
+ 3023 cb val 310 23.625 -30.872 49.197 0.000 2.265
+ 3024 cg1 val 310 23.904 -29.375 49.382 0.000 2.165
+ 3025 cg2 val 310 24.636 -31.703 49.984 0.000 2.165
+ 3026 c val 310 21.166 -30.464 48.829 0.600 1.870
+ 3027 o val 310 20.896 -30.665 47.651 -0.550 1.550 0.000
+ 3028 n glu 311 20.630 -29.493 49.593 -0.400 1.830
+ 3029 h glu 311 20.888 -29.442 50.557 0.250 0.800
+ 3030 ca glu 311 19.779 -28.468 48.993 0.100 2.265
+ 3031 cb glu 311 19.199 -27.591 50.111 0.000 2.235
+ 3032 cg glu 311 17.829 -26.952 49.832 0.000 2.235
+ 3033 cd glu 311 17.894 -25.945 48.699 0.140 1.870
+ 3034 oe1 glu 311 18.417 -24.853 48.910 -0.570 1.660
+ 3035 oe2 glu 311 17.414 -26.258 47.612 -0.570 1.660
+ 3036 c glu 311 20.521 -27.642 47.953 0.600 1.870
+ 3037 o glu 311 21.550 -27.034 48.224 -0.550 1.550 -1.000
+ 3038 n ala 312 19.959 -27.699 46.732 -0.400 1.830
+ 3039 h ala 312 19.050 -28.104 46.622 0.250 0.800
+ 3040 ca ala 312 20.662 -27.088 45.608 0.100 2.265
+ 3041 cb ala 312 20.386 -27.879 44.330 0.000 2.165
+ 3042 c ala 312 20.298 -25.630 45.393 0.600 1.870
+ 3043 o ala 312 19.135 -25.279 45.233 -0.550 1.550 0.000
+ 3044 n pro 313 21.365 -24.783 45.402 -0.250 1.830
+ 3045 cd pro 313 22.767 -25.161 45.563 0.100 2.235
+ 3046 ca pro 313 21.193 -23.324 45.316 0.100 2.265
+ 3047 cb pro 313 22.635 -22.817 45.236 0.000 2.235
+ 3048 cg pro 313 23.461 -23.870 45.967 0.000 2.235
+ 3049 c pro 313 20.309 -22.803 44.192 0.600 1.870
+ 3050 o pro 313 19.586 -21.826 44.351 -0.550 1.550 0.000
+ 3051 n phe 314 20.392 -23.518 43.054 -0.400 1.830
+ 3052 h phe 314 21.034 -24.281 42.982 0.250 0.800
+ 3053 ca phe 314 19.526 -23.148 41.938 0.100 2.265
+ 3054 cb phe 314 20.329 -22.365 40.890 0.000 2.235
+ 3055 cg phe 314 19.479 -21.967 39.703 0.000 2.040
+ 3056 cd1 phe 314 18.386 -21.088 39.877 0.000 1.990
+ 3057 cd2 phe 314 19.800 -22.497 38.435 0.000 1.990
+ 3058 ce1 phe 314 17.589 -20.748 38.767 0.000 1.990
+ 3059 ce2 phe 314 19.005 -22.156 37.326 0.000 1.990
+ 3060 cz phe 314 17.904 -21.291 37.504 0.000 1.990
+ 3061 c phe 314 18.816 -24.335 41.321 0.600 1.870
+ 3062 o phe 314 19.424 -25.245 40.773 -0.550 1.550 0.000
+ 3063 n ile 315 17.478 -24.247 41.416 -0.400 1.830
+ 3064 h ile 315 17.066 -23.499 41.936 0.250 0.800
+ 3065 ca ile 315 16.639 -25.209 40.703 0.100 2.265
+ 3066 cb ile 315 15.732 -25.952 41.703 0.000 2.265
+ 3067 cg2 ile 315 14.858 -26.992 40.991 0.000 2.165
+ 3068 cg1 ile 315 16.580 -26.624 42.790 0.000 2.235
+ 3069 cd1 ile 315 15.759 -27.292 43.893 0.000 2.165
+ 3070 c ile 315 15.827 -24.490 39.633 0.600 1.870
+ 3071 o ile 315 15.023 -23.617 39.938 -0.550 1.550 0.000
+ 3072 n pro 316 16.080 -24.879 38.349 -0.250 1.830
+ 3073 cd pro 316 17.039 -25.895 37.922 0.100 2.235
+ 3074 ca pro 316 15.400 -24.235 37.211 0.100 2.265
+ 3075 cb pro 316 15.968 -24.983 35.998 0.000 2.235
+ 3076 cg pro 316 17.305 -25.560 36.459 0.000 2.235
+ 3077 c pro 316 13.881 -24.303 37.271 0.600 1.870
+ 3078 o pro 316 13.308 -25.214 37.855 -0.550 1.550 0.000
+ 3079 n lys 317 13.250 -23.289 36.645 -0.400 1.830
+ 3080 h lys 317 13.761 -22.585 36.151 0.250 0.800
+ 3081 ca lys 317 11.787 -23.321 36.641 0.100 2.265
+ 3082 cb lys 317 11.213 -21.895 36.674 0.000 2.235
+ 3083 cg lys 317 9.696 -21.831 36.913 0.000 2.235
+ 3084 cd lys 317 9.280 -22.468 38.244 0.000 2.235
+ 3085 ce lys 317 7.767 -22.492 38.482 0.250 2.235
+ 3086 nz lys 317 7.104 -23.304 37.452 -0.300 1.650
+ 3087 hz1 lys 317 7.570 -24.232 37.379 0.350 0.600
+ 3088 hz2 lys 317 7.170 -22.830 36.529 0.350 0.600
+ 3089 hz3 lys 317 6.104 -23.447 37.698 0.350 0.600
+ 3090 c lys 317 11.213 -24.136 35.492 0.600 1.870
+ 3091 o lys 317 11.601 -23.987 34.340 -0.550 1.550 1.000
+ 3092 n phe 318 10.273 -25.021 35.885 -0.400 1.830
+ 3093 h phe 318 10.025 -25.080 36.851 0.250 0.800
+ 3094 ca phe 318 9.639 -25.901 34.903 0.100 2.265
+ 3095 cb phe 318 9.918 -27.375 35.210 0.000 2.235
+ 3096 cg phe 318 11.391 -27.615 35.439 0.000 2.040
+ 3097 cd1 phe 318 12.293 -27.540 34.355 0.000 1.990
+ 3098 cd2 phe 318 11.837 -27.917 36.744 0.000 1.990
+ 3099 ce1 phe 318 13.662 -27.769 34.585 0.000 1.990
+ 3100 ce2 phe 318 13.208 -28.146 36.969 0.000 1.990
+ 3101 cz phe 318 14.108 -28.072 35.887 0.000 1.990
+ 3102 c phe 318 8.142 -25.709 34.856 0.600 1.870
+ 3103 o phe 318 7.526 -25.261 35.814 -0.550 1.550 0.000
+ 3104 n lys 319 7.572 -26.083 33.701 -0.400 1.830
+ 3105 h lys 319 8.107 -26.465 32.947 0.250 0.800
+ 3106 ca lys 319 6.117 -25.976 33.634 0.100 2.265
+ 3107 cb lys 319 5.685 -25.304 32.332 0.000 2.235
+ 3108 cg lys 319 6.339 -23.932 32.157 0.000 2.235
+ 3109 cd lys 319 6.098 -23.339 30.772 0.000 2.235
+ 3110 ce lys 319 6.886 -22.048 30.562 0.250 2.235
+ 3111 nz lys 319 6.720 -21.608 29.173 -0.300 1.650
+ 3112 hz1 lys 319 5.719 -21.396 28.979 0.350 0.600
+ 3113 hz2 lys 319 7.047 -22.370 28.541 0.350 0.600
+ 3114 hz3 lys 319 7.291 -20.754 29.016 0.350 0.600
+ 3115 c lys 319 5.428 -27.312 33.815 0.600 1.870
+ 3116 o lys 319 4.373 -27.421 34.427 -0.550 1.550 1.000
+ 3117 n gly 320 6.112 -28.327 33.259 -0.400 1.830
+ 3118 h gly 320 6.977 -28.151 32.793 0.250 0.800
+ 3119 ca gly 320 5.617 -29.691 33.398 0.100 2.235
+ 3120 c gly 320 6.350 -30.655 32.487 0.600 1.870
+ 3121 o gly 320 7.456 -30.397 32.025 -0.550 1.550 0.000
+ 3122 n pro 321 5.666 -31.800 32.234 -0.250 1.830
+ 3123 cd pro 321 4.347 -32.153 32.756 0.100 2.235
+ 3124 ca pro 321 6.239 -32.841 31.371 0.100 2.265
+ 3125 cb pro 321 5.267 -34.010 31.576 0.000 2.235
+ 3126 cg pro 321 3.927 -33.361 31.927 0.000 2.235
+ 3127 c pro 321 6.374 -32.401 29.921 0.600 1.870
+ 3128 o pro 321 5.403 -32.196 29.202 -0.550 1.550 0.000
+ 3129 n gly 322 7.656 -32.264 29.542 -0.400 1.830
+ 3130 h gly 322 8.380 -32.416 30.213 0.250 0.800
+ 3131 ca gly 322 7.951 -31.822 28.180 0.100 2.235
+ 3132 c gly 322 8.193 -30.330 28.024 0.600 1.870
+ 3133 o gly 322 8.112 -29.788 26.928 -0.550 1.550 0.000
+ 3134 n asp 323 8.507 -29.686 29.168 -0.400 1.830
+ 3135 h asp 323 8.557 -30.178 30.038 0.250 0.800
+ 3136 ca asp 323 8.841 -28.264 29.091 0.100 2.265
+ 3137 cb asp 323 8.709 -27.635 30.486 0.000 2.235
+ 3138 cg asp 323 8.947 -26.130 30.493 0.140 1.870
+ 3139 od1 asp 323 8.562 -25.444 29.545 -0.570 1.660
+ 3140 od2 asp 323 9.526 -25.648 31.462 -0.570 1.660
+ 3141 c asp 323 10.208 -28.005 28.474 0.600 1.870
+ 3142 o asp 323 11.222 -28.573 28.863 -0.550 1.550 -1.000
+ 3143 n thr 324 10.160 -27.109 27.470 -0.400 1.830
+ 3144 h thr 324 9.298 -26.654 27.245 0.250 0.800
+ 3145 ca thr 324 11.384 -26.821 26.723 0.100 2.265
+ 3146 cb thr 324 11.231 -27.276 25.263 0.250 2.265
+ 3147 og1 thr 324 10.305 -28.363 25.164 -0.650 1.550
+ 3148 hg1 thr 324 10.633 -29.056 25.725 0.400 0.760
+ 3149 cg2 thr 324 12.574 -27.680 24.651 0.000 2.165
+ 3150 c thr 324 11.823 -25.360 26.809 0.600 1.870
+ 3151 o thr 324 12.545 -24.840 25.966 -0.550 1.550 0.000
+ 3152 n ser 325 11.340 -24.709 27.890 -0.400 1.830
+ 3153 h ser 325 10.793 -25.196 28.570 0.250 0.800
+ 3154 ca ser 325 11.654 -23.286 28.062 0.100 2.265
+ 3155 cb ser 325 10.636 -22.622 28.993 0.250 2.235
+ 3156 og ser 325 10.691 -23.208 30.297 -0.650 1.550
+ 3157 hg ser 325 10.253 -24.050 30.245 0.400 0.760
+ 3158 c ser 325 13.073 -22.962 28.510 0.600 1.870
+ 3159 o ser 325 13.486 -21.809 28.546 -0.550 1.550 0.000
+ 3160 n asn 326 13.801 -24.045 28.839 -0.400 1.830
+ 3161 h asn 326 13.397 -24.959 28.804 0.250 0.800
+ 3162 ca asn 326 15.212 -23.878 29.181 0.100 2.265
+ 3163 cb asn 326 15.589 -24.801 30.337 0.000 2.235
+ 3164 cg asn 326 14.935 -24.339 31.624 0.550 1.870
+ 3165 od1 asn 326 15.352 -23.370 32.248 -0.550 1.550
+ 3166 nd2 asn 326 13.878 -25.081 31.993 -0.600 1.830
+ 3167 hd21 asn 326 13.621 -25.886 31.458 0.300 0.800
+ 3168 hd22 asn 326 13.335 -24.847 32.801 0.300 0.800
+ 3169 c asn 326 16.183 -24.085 28.028 0.600 1.870
+ 3170 o asn 326 17.376 -23.835 28.153 -0.550 1.550 0.000
+ 3171 n phe 327 15.618 -24.553 26.898 -0.400 1.830
+ 3172 h phe 327 14.633 -24.707 26.838 0.250 0.800
+ 3173 ca phe 327 16.464 -24.729 25.719 0.100 2.265
+ 3174 cb phe 327 16.163 -26.066 25.033 0.000 2.235
+ 3175 cg phe 327 16.683 -27.232 25.845 0.000 2.040
+ 3176 cd1 phe 327 17.971 -27.739 25.564 0.000 1.990
+ 3177 cd2 phe 327 15.878 -27.802 26.856 0.000 1.990
+ 3178 ce1 phe 327 18.456 -28.842 26.295 0.000 1.990
+ 3179 ce2 phe 327 16.363 -28.902 27.589 0.000 1.990
+ 3180 cz phe 327 17.643 -29.417 27.295 0.000 1.990
+ 3181 c phe 327 16.321 -23.589 24.728 0.600 1.870
+ 3182 o phe 327 15.414 -22.770 24.814 -0.550 1.550 0.000
+ 3183 n asp 328 17.277 -23.590 23.779 -0.400 1.830
+ 3184 h asp 328 17.959 -24.320 23.757 0.250 0.800
+ 3185 ca asp 328 17.241 -22.595 22.710 0.100 2.265
+ 3186 cb asp 328 18.689 -22.262 22.308 0.000 2.235
+ 3187 cg asp 328 18.781 -21.092 21.343 0.140 1.870
+ 3188 od1 asp 328 18.314 -20.004 21.685 -0.570 1.660
+ 3189 od2 asp 328 19.313 -21.280 20.252 -0.570 1.660
+ 3190 c asp 328 16.391 -23.075 21.543 0.600 1.870
+ 3191 o asp 328 16.084 -24.254 21.408 -0.550 1.550 -1.000
+ 3192 n asp 329 16.005 -22.089 20.714 -0.400 1.830
+ 3193 h asp 329 16.334 -21.156 20.863 0.250 0.800
+ 3194 ca asp 329 15.188 -22.421 19.551 0.100 2.265
+ 3195 cb asp 329 14.161 -21.320 19.270 0.000 2.235
+ 3196 cg asp 329 13.225 -21.159 20.452 0.140 1.870
+ 3197 od1 asp 329 12.294 -21.955 20.572 -0.570 1.660
+ 3198 od2 asp 329 13.431 -20.244 21.246 -0.570 1.660
+ 3199 c asp 329 16.031 -22.673 18.321 0.600 1.870
+ 3200 o asp 329 16.912 -21.898 17.965 -0.550 1.550 -1.000
+ 3201 n tyr 330 15.717 -23.819 17.692 -0.400 1.830
+ 3202 h tyr 330 14.974 -24.396 18.028 0.250 0.800
+ 3203 ca tyr 330 16.489 -24.191 16.508 0.100 2.265
+ 3204 cb tyr 330 17.314 -25.456 16.776 0.000 2.235
+ 3205 cg tyr 330 18.335 -25.187 17.858 0.000 2.040
+ 3206 cd1 tyr 330 19.536 -24.528 17.523 0.000 1.990
+ 3207 ce1 tyr 330 20.475 -24.265 18.534 0.000 1.990
+ 3208 cd2 tyr 330 18.052 -25.597 19.176 0.000 1.990
+ 3209 ce2 tyr 330 18.988 -25.325 20.186 0.000 1.990
+ 3210 cz tyr 330 20.190 -24.672 19.854 0.250 2.040
+ 3211 oh tyr 330 21.112 -24.434 20.855 -0.650 1.550
+ 3212 hh tyr 330 21.812 -23.885 20.528 0.400 0.760
+ 3213 c tyr 330 15.616 -24.385 15.291 0.600 1.870
+ 3214 o tyr 330 14.428 -24.671 15.388 -0.550 1.550 0.000
+ 3215 n glu 331 16.279 -24.233 14.128 -0.400 1.830
+ 3216 h glu 331 17.244 -23.970 14.119 0.250 0.800
+ 3217 ca glu 331 15.574 -24.582 12.898 0.100 2.265
+ 3218 cb glu 331 16.197 -23.860 11.701 0.000 2.235
+ 3219 cg glu 331 15.295 -23.874 10.462 0.000 2.235
+ 3220 cd glu 331 15.910 -23.018 9.373 0.140 1.870
+ 3221 oe1 glu 331 15.737 -21.801 9.415 -0.570 1.660
+ 3222 oe2 glu 331 16.553 -23.569 8.484 -0.570 1.660
+ 3223 c glu 331 15.521 -26.086 12.705 0.600 1.870
+ 3224 o glu 331 16.527 -26.761 12.518 -0.550 1.550 -1.000
+ 3225 n glu 332 14.279 -26.580 12.831 -0.400 1.830
+ 3226 h glu 332 13.490 -25.967 12.861 0.250 0.800
+ 3227 ca glu 332 14.143 -28.023 12.994 0.100 2.265
+ 3228 cb glu 332 13.452 -28.349 14.321 0.000 2.235
+ 3229 cg glu 332 12.245 -27.477 14.676 0.000 2.235
+ 3230 cd glu 332 11.753 -27.862 16.053 0.140 1.870
+ 3231 oe1 glu 332 11.193 -28.947 16.188 -0.570 1.660
+ 3232 oe2 glu 332 11.932 -27.081 16.984 -0.570 1.660
+ 3233 c glu 332 13.560 -28.763 11.812 0.600 1.870
+ 3234 o glu 332 12.520 -28.424 11.261 -0.550 1.550 -1.000
+ 3235 n glu 333 14.348 -29.786 11.432 -0.400 1.830
+ 3236 h glu 333 15.127 -30.044 12.004 0.250 0.800
+ 3237 ca glu 333 14.084 -30.490 10.179 0.100 2.265
+ 3238 cb glu 333 15.383 -30.604 9.373 0.000 2.235
+ 3239 cg glu 333 16.075 -29.263 9.100 0.000 2.235
+ 3240 cd glu 333 17.409 -29.506 8.415 0.140 1.870
+ 3241 oe1 glu 333 18.353 -29.915 9.093 -0.570 1.660
+ 3242 oe2 glu 333 17.498 -29.281 7.209 -0.570 1.660
+ 3243 c glu 333 13.484 -31.867 10.389 0.600 1.870
+ 3244 o glu 333 13.528 -32.429 11.478 -0.550 1.550 -1.000
+ 3245 n glu 334 12.937 -32.395 9.276 -0.400 1.830
+ 3246 h glu 334 12.930 -31.881 8.418 0.250 0.800
+ 3247 ca glu 334 12.475 -33.782 9.340 0.100 2.265
+ 3248 cb glu 334 11.367 -34.062 8.310 0.000 2.235
+ 3249 cg glu 334 11.808 -33.982 6.842 0.000 2.235
+ 3250 cd glu 334 10.679 -34.452 5.941 0.140 1.870
+ 3251 oe1 glu 334 10.499 -35.662 5.806 -0.570 1.660
+ 3252 oe2 glu 334 9.993 -33.608 5.367 -0.570 1.660
+ 3253 c glu 334 13.605 -34.790 9.223 0.600 1.870
+ 3254 o glu 334 14.700 -34.488 8.761 -0.550 1.550 -1.000
+ 3255 n ile 335 13.284 -36.004 9.702 -0.400 1.830
+ 3256 h ile 335 12.350 -36.196 9.999 0.250 0.800
+ 3257 ca ile 335 14.334 -37.016 9.792 0.100 2.265
+ 3258 cb ile 335 14.362 -37.701 11.176 0.000 2.265
+ 3259 cg2 ile 335 15.546 -38.674 11.258 0.000 2.165
+ 3260 cg1 ile 335 14.464 -36.695 12.333 0.000 2.235
+ 3261 cd1 ile 335 13.133 -36.125 12.834 0.000 2.165
+ 3262 c ile 335 14.217 -38.035 8.675 0.600 1.870
+ 3263 o ile 335 13.278 -38.821 8.601 -0.550 1.550 0.000
+ 3264 n arg 336 15.241 -37.965 7.801 -0.400 1.830
+ 3265 h arg 336 15.983 -37.314 7.957 0.250 0.800
+ 3266 ca arg 336 15.257 -38.899 6.680 0.100 2.265
+ 3267 cb arg 336 16.098 -38.348 5.520 0.000 2.235
+ 3268 cg arg 336 17.568 -38.089 5.871 0.000 2.235
+ 3269 cd arg 336 18.423 -37.724 4.659 0.100 2.235
+ 3270 ne arg 336 17.962 -36.491 4.021 -0.400 1.830
+ 3271 he arg 336 17.301 -35.905 4.494 0.300 0.800
+ 3272 cz arg 336 18.446 -36.133 2.812 0.500 1.870
+ 3273 nh1 arg 336 19.323 -36.902 2.167 -0.450 1.830
+ 3274 hh11 arg 336 19.634 -37.767 2.566 0.350 0.600
+ 3275 hh12 arg 336 19.676 -36.618 1.276 0.350 0.600
+ 3276 nh2 arg 336 18.039 -34.996 2.253 -0.450 1.830
+ 3277 hh21 arg 336 17.392 -34.403 2.733 0.350 0.600
+ 3278 hh22 arg 336 18.372 -34.728 1.350 0.350 0.600
+ 3279 c arg 336 15.713 -40.298 7.048 0.600 1.870
+ 3280 o arg 336 16.741 -40.507 7.680 -0.550 1.550 1.000
+ 3281 n val 337 14.886 -41.253 6.592 -0.400 1.830
+ 3282 h val 337 14.004 -41.015 6.187 0.250 0.800
+ 3283 ca val 337 15.364 -42.632 6.571 0.100 2.265
+ 3284 cb val 337 14.566 -43.539 7.522 0.000 2.265
+ 3285 cg1 val 337 15.195 -44.936 7.590 0.000 2.165
+ 3286 cg2 val 337 14.425 -42.929 8.921 0.000 2.165
+ 3287 c val 337 15.297 -43.154 5.150 0.600 1.870
+ 3288 o val 337 14.237 -43.206 4.536 -0.550 1.550 0.000
+ 3289 n pser 338 16.493 -43.522 4.657 -0.400 1.830
+ 3290 h pser 338 17.303 -43.459 5.240 0.250 0.800
+ 3291 ca pser 338 16.581 -44.022 3.285 0.100 2.265
+ 3292 cb pser 338 18.056 -44.142 2.884 0.000 2.235
+ 3293 og pser 338 18.187 -44.355 1.444 -0.460 1.600
+ 3294 po4 pser 338 18.302 -43.105 0.512 0.900 1.900
+ 3295 oc1 pser 338 18.659 -43.694 -0.876 -0.620 1.660
+ 3296 oc2 pser 338 19.529 -42.341 1.061 -0.620 1.660
+ 3297 ot pser 338 16.934 -42.294 0.580 -0.600 1.550
+ 3298 ht pser 338 16.461 -42.377 -0.236 0.400 0.800
+ 3299 c pser 338 15.860 -45.341 3.088 0.600 1.870
+ 3300 o pser 338 15.685 -46.118 4.017 -0.550 1.550 -1.000
+ 3301 n ile 339 15.440 -45.552 1.828 -0.400 1.830
+ 3302 h ile 339 15.629 -44.867 1.123 0.250 0.800
+ 3303 ca ile 339 14.838 -46.852 1.525 0.100 2.265
+ 3304 cb ile 339 13.825 -46.730 0.380 0.000 2.265
+ 3305 cg2 ile 339 12.676 -45.820 0.831 0.000 2.165
+ 3306 cg1 ile 339 14.476 -46.219 -0.910 0.000 2.235
+ 3307 cd1 ile 339 13.491 -46.145 -2.080 0.000 2.165
+ 3308 c ile 339 15.836 -47.981 1.278 0.600 1.870
+ 3309 o ile 339 15.475 -49.142 1.128 -0.550 1.550 0.000
+ 3310 n asn 340 17.121 -47.575 1.291 -0.400 1.830
+ 3311 h asn 340 17.346 -46.603 1.352 0.250 0.800
+ 3312 ca asn 340 18.202 -48.558 1.274 0.100 2.265
+ 3313 cb asn 340 18.757 -48.783 -0.146 0.000 2.235
+ 3314 cg asn 340 19.000 -47.517 -0.966 0.550 1.870
+ 3315 od1 asn 340 18.784 -47.516 -2.171 -0.550 1.550
+ 3316 nd2 asn 340 19.467 -46.452 -0.290 -0.600 1.830
+ 3317 hd21 asn 340 19.650 -45.598 -0.782 0.300 0.800
+ 3318 hd22 asn 340 19.625 -46.447 0.700 0.300 0.800
+ 3319 c asn 340 19.296 -48.224 2.271 0.600 1.870
+ 3320 o asn 340 19.393 -47.108 2.764 -0.550 1.550 0.000
+ 3321 n glu 341 20.103 -49.260 2.563 -0.400 1.830
+ 3322 h glu 341 20.038 -50.117 2.053 0.250 0.800
+ 3323 ca glu 341 21.106 -49.077 3.610 0.100 2.265
+ 3324 cb glu 341 21.540 -50.431 4.182 0.000 2.235
+ 3325 cg glu 341 22.393 -50.290 5.449 0.000 2.235
+ 3326 cd glu 341 22.840 -51.651 5.933 0.140 1.870
+ 3327 oe1 glu 341 22.257 -52.146 6.893 -0.570 1.660
+ 3328 oe2 glu 341 23.772 -52.208 5.355 -0.570 1.660
+ 3329 c glu 341 22.305 -48.249 3.192 0.600 1.870
+ 3330 o glu 341 22.943 -48.486 2.174 -0.550 1.550 -1.000
+ 3331 n lys 342 22.578 -47.268 4.069 -0.400 1.830
+ 3332 h lys 342 21.962 -47.110 4.841 0.250 0.800
+ 3333 ca lys 342 23.835 -46.539 3.960 0.100 2.265
+ 3334 cb lys 342 23.575 -45.029 3.996 0.000 2.235
+ 3335 cg lys 342 22.673 -44.537 2.859 0.000 2.235
+ 3336 cd lys 342 23.331 -44.662 1.481 0.000 2.235
+ 3337 ce lys 342 22.430 -44.187 0.338 0.250 2.235
+ 3338 nz lys 342 22.053 -42.780 0.541 -0.300 1.650
+ 3339 hz1 lys 342 22.889 -42.163 0.583 0.350 0.600
+ 3340 hz2 lys 342 21.526 -42.696 1.435 0.350 0.600
+ 3341 hz3 lys 342 21.415 -42.476 -0.224 0.350 0.600
+ 3342 c lys 342 24.781 -46.954 5.067 0.600 1.870
+ 3343 o lys 342 24.394 -47.071 6.224 -0.550 1.550 1.000
+ 3344 n cys 343 26.044 -47.179 4.642 -0.400 1.830
+ 3345 h cys 343 26.238 -47.096 3.664 0.250 0.800
+ 3346 ca cys 343 27.151 -47.387 5.587 0.100 2.265
+ 3347 cb cys 343 27.707 -46.033 6.040 0.190 2.235
+ 3348 sg cys 343 28.195 -45.001 4.635 -0.300 1.890
+ 3349 hg cys 343 29.139 -45.631 3.931 0.110 0.800
+ 3350 c cys 343 26.914 -48.321 6.770 0.600 1.870
+ 3351 o cys 343 27.220 -48.011 7.916 -0.550 1.550 0.000
+ 3352 n gly 344 26.335 -49.489 6.427 -0.400 1.830
+ 3353 h gly 344 26.165 -49.704 5.465 0.250 0.800
+ 3354 ca gly 344 26.006 -50.454 7.478 0.100 2.235
+ 3355 c gly 344 27.201 -51.231 7.991 0.600 1.870
+ 3356 o gly 344 27.343 -51.486 9.180 -0.550 1.550 0.000
+ 3357 n lys 345 28.078 -51.565 7.023 -0.400 1.830
+ 3358 h lys 345 27.876 -51.335 6.071 0.250 0.800
+ 3359 ca lys 345 29.335 -52.226 7.378 0.100 2.265
+ 3360 cb lys 345 30.016 -52.761 6.113 0.000 2.235
+ 3361 cg lys 345 31.140 -53.756 6.420 0.000 2.235
+ 3362 cd lys 345 30.622 -54.977 7.181 0.000 2.235
+ 3363 ce lys 345 31.748 -55.857 7.721 0.250 2.235
+ 3364 nz lys 345 31.157 -56.995 8.437 -0.300 1.650
+ 3365 hz1 lys 345 30.773 -57.673 7.747 0.350 0.600
+ 3366 hz2 lys 345 30.391 -56.651 9.051 0.350 0.600
+ 3367 hz3 lys 345 31.884 -57.463 9.015 0.350 0.600
+ 3368 c lys 345 30.284 -51.374 8.213 0.600 1.870
+ 3369 o lys 345 31.013 -51.861 9.070 -0.550 1.550 1.000
+ 3370 n glu 346 30.195 -50.058 7.944 -0.400 1.830
+ 3371 h glu 346 29.580 -49.743 7.221 0.250 0.800
+ 3372 ca glu 346 30.917 -49.086 8.767 0.100 2.265
+ 3373 cb glu 346 30.847 -47.688 8.141 0.000 2.235
+ 3374 cg glu 346 31.764 -47.429 6.932 0.000 2.235
+ 3375 cd glu 346 31.286 -48.042 5.619 0.140 1.870
+ 3376 oe1 glu 346 30.159 -48.526 5.536 -0.570 1.660
+ 3377 oe2 glu 346 32.061 -48.021 4.664 -0.570 1.660
+ 3378 c glu 346 30.411 -49.025 10.198 0.600 1.870
+ 3379 o glu 346 31.169 -48.867 11.146 -0.550 1.550 -1.000
+ 3380 n phe 347 29.077 -49.177 10.302 -0.400 1.830
+ 3381 h phe 347 28.517 -49.307 9.482 0.250 0.800
+ 3382 ca phe 347 28.473 -49.165 11.634 0.100 2.265
+ 3383 cb phe 347 27.392 -48.082 11.714 0.000 2.235
+ 3384 cg phe 347 28.004 -46.708 11.542 0.000 2.040
+ 3385 cd1 phe 347 27.858 -46.030 10.311 0.000 1.990
+ 3386 cd2 phe 347 28.709 -46.124 12.617 0.000 1.990
+ 3387 ce1 phe 347 28.427 -44.752 10.153 0.000 1.990
+ 3388 ce2 phe 347 29.277 -44.845 12.461 0.000 1.990
+ 3389 cz phe 347 29.130 -44.171 11.230 0.000 1.990
+ 3390 c phe 347 27.938 -50.517 12.067 0.600 1.870
+ 3391 o phe 347 26.770 -50.675 12.410 -0.550 1.550 0.000
+ 3392 n thr 348 28.866 -51.496 12.046 -0.400 1.830
+ 3393 h thr 348 29.808 -51.278 11.783 0.250 0.800
+ 3394 ca thr 348 28.492 -52.845 12.482 0.100 2.265
+ 3395 cb thr 348 29.547 -53.868 12.026 0.250 2.265
+ 3396 og1 thr 348 29.698 -53.821 10.605 -0.650 1.550
+ 3397 hg1 thr 348 29.943 -52.933 10.380 0.400 0.760
+ 3398 cg2 thr 348 29.233 -55.304 12.462 0.000 2.165
+ 3399 c thr 348 28.235 -52.945 13.982 0.600 1.870
+ 3400 o thr 348 27.215 -53.463 14.419 -0.550 1.550 0.000
+ 3401 n glu 349 29.211 -52.398 14.738 -0.400 1.830
+ 3402 h glu 349 30.000 -51.968 14.299 0.250 0.800
+ 3403 ca glu 349 29.138 -52.474 16.202 0.100 2.265
+ 3404 cb glu 349 30.529 -52.272 16.807 0.000 2.235
+ 3405 cg glu 349 31.572 -53.280 16.318 0.000 2.235
+ 3406 cd glu 349 32.924 -52.937 16.915 0.140 1.870
+ 3407 oe1 glu 349 33.532 -51.965 16.470 -0.570 1.660
+ 3408 oe2 glu 349 33.364 -53.642 17.823 -0.570 1.660
+ 3409 c glu 349 28.153 -51.542 16.896 0.600 1.870
+ 3410 o glu 349 28.076 -51.508 18.119 -0.550 1.550 -1.000
+ 3411 n phe 350 27.411 -50.781 16.067 -0.400 1.830
+ 3412 h phe 350 27.515 -50.856 15.075 0.250 0.800
+ 3413 ca phe 350 26.404 -49.896 16.648 0.150 2.265
+ 3414 cb phe 350 26.096 -48.742 15.681 0.000 2.235
+ 3415 cg phe 350 25.573 -47.548 16.447 0.000 2.040
+ 3416 cd1 phe 350 24.189 -47.427 16.701 0.000 1.990
+ 3417 cd2 phe 350 26.491 -46.579 16.905 0.000 1.990
+ 3418 ce1 phe 350 23.716 -46.332 17.448 0.000 1.990
+ 3419 ce2 phe 350 26.021 -45.480 17.647 0.000 1.990
+ 3420 cz phe 350 24.639 -45.373 17.919 0.000 1.990
+ 3421 c phe 350 25.135 -50.611 17.103 0.140 1.870
+ 3422 oct1 phe 350 24.695 -51.537 16.423 -0.570 1.660
+ 3423 oct2 phe 350 24.599 -50.246 18.147 -0.570 1.660 -1.000
+ 3424 c1 bx6 351 22.758 -32.646 24.883 0.550 1.870
+ 3425 c8 bx6 351 21.510 -33.006 25.576 0.000 2.040
+ 3426 c9 bx6 351 21.396 -34.314 26.095 0.000 1.990
+ 3427 c10 bx6 351 20.219 -34.702 26.754 0.000 1.990
+ 3428 c11 bx6 351 19.169 -33.770 26.877 0.250 2.040
+ 3429 o1 bx6 351 17.998 -34.158 27.496 -0.650 1.550
+ 3430 c12 bx6 351 19.279 -32.456 26.383 0.000 1.990
+ 3431 c13 bx6 351 20.457 -32.073 25.721 0.000 1.990
+ 3432 o2 bx6 351 23.656 -33.453 24.670 -0.550 1.550
+ 3433 n2 bx6 351 22.872 -31.357 24.491 -0.350 1.830
+ 3434 n1 bx6 351 26.155 -29.614 24.198 -0.300 1.650
+ 3435 c2 bx6 351 24.835 -29.952 24.746 0.300 2.235
+ 3436 c3 bx6 351 24.113 -30.950 23.837 0.100 2.265
+ 3437 c4 bx6 351 23.795 -30.459 22.416 0.250 2.265
+ 3438 c5 bx6 351 23.954 -28.951 22.169 0.000 2.235
+ 3439 c6 bx6 351 25.401 -28.443 22.138 0.000 2.235
+ 3440 c7 bx6 351 26.083 -28.320 23.505 0.300 2.235
+ 3441 o3 bx6 351 24.606 -31.211 21.456 -0.550 1.600
+ 3442 c14 bx6 351 24.157 -31.482 20.238 0.700 1.870
+ 3443 o4 bx6 351 23.102 -31.107 19.824 -0.400 1.520
+ 3444 c15 bx6 351 25.053 -32.334 19.447 0.000 2.040
+ 3445 c16 bx6 351 24.584 -32.927 18.272 0.000 1.990
+ 3446 c17 bx6 351 25.397 -33.802 17.546 0.250 2.040
+ 3447 o5 bx6 351 24.862 -34.331 16.386 -0.650 1.550
+ 3448 c18 bx6 351 26.691 -34.119 18.005 0.000 2.040
+ 3449 c19 bx6 351 27.171 -33.490 19.175 0.250 2.040
+ 3450 o6 bx6 351 28.416 -33.747 19.715 -0.650 1.550
+ 3451 c20 bx6 351 26.362 -32.582 19.867 0.000 1.990
+ 3452 c21 bx6 351 27.475 -35.140 17.267 0.400 1.870
+ 3453 o7 bx6 351 26.946 -35.882 16.448 -0.400 1.550
+ 3454 c22 bx6 351 28.916 -35.270 17.535 0.000 2.040
+ 3455 c23 bx6 351 29.344 -36.371 18.289 0.250 2.040
+ 3456 o8 bx6 351 28.427 -37.285 18.770 -0.650 1.550
+ 3457 c24 bx6 351 30.703 -36.559 18.569 0.000 1.990
+ 3458 c25 bx6 351 31.646 -35.633 18.114 0.000 1.990
+ 3459 c26 bx6 351 31.224 -34.528 17.366 0.000 1.990
+ 3460 c27 bx6 351 29.864 -34.340 17.054 0.000 2.040
+ 3461 c28 bx6 351 29.480 -33.190 16.214 0.140 1.870
+ 3462 o9 bx6 351 30.052 -32.107 16.355 -0.570 1.660
+ 3463 o10 bx6 351 28.595 -33.344 15.376 -0.570 1.660
+ 3464 h1 bx6 351 18.044 -35.081 27.714 0.400 0.760
+ 3465 h2 bx6 351 22.142 -30.695 24.663 0.250 0.800
+ 3466 h3 bx6 351 26.483 -30.339 23.572 0.350 0.800
+ 3467 h4 bx6 351 25.537 -34.741 15.864 0.400 0.760
+ 3468 h5 bx6 351 28.438 -33.485 20.628 0.400 0.760
+ 3469 h6 bx6 351 28.878 -37.986 19.224 0.400 0.760
+ 3470 h7 bx6 351 26.819 -29.545 24.959 0.350 0.800 0.000
+ Center of Geometry of this list of Atoms(x,y,z)
+ 30.414 -33.791 29.660
+ Total Charge of this list of Atoms
+ 1.000
+
+
+Main > print upar mol 1 end
+
+ PRINT MODULE
+ PRINTING UNIT PARAMETER INFORMATION
+ Unit First/Last Number of subunit atoms at
+ subunits subs bonds angls dihed at cog cent of subs
+
+
+Main > print geom all end
+
+ PRINT MODULE
+ PRINTING GEOMETRICAL QUANTITIES FOR ATOMS
+ GEOMETRY ANALYSIS OF ATOM LIST
+ Center of geometry of atoms at (x,y,z) : 30.414, -33.791, 29.660
+ Max distance of any atom coord from center of geom: 38.03141
+ Xmin, Xmax, Xmax-Xmin : -1.918, 59.051, 60.969
+ Ymin, Ymax, Ymax-Ymin : -61.503, -4.916, 56.587
+ Zmin, Zmax, Zmax-Zmin : -4.245, 57.875, 62.120
+ Maximum number of grid points available (per edge): 250
+ Grid unit spacing, Grid unit volume(x1000) : 0.253, 16.102
+ Grid origin (of Octant) : -1.151, -65.356, -1.905
+ Substrate exclusion radius (srad #.#): 0.000
+ Volume of molecule based on excluded volume : 42201.6
+ Effective Radius based on excluded volume : 21.598
+ DOING RADIAL ANALYSIS OF ATOM LIST
+ Distance between radial steps (rdel #.#): 1.000
+ Number of cosine theta intervals (ncos #.#): 50
+ Number of phi intervals (nphi #.#): 100
+ Minimum radius found : 1.000
+ Maximum radius found : 38.000
+ Average radius : 20.999 +/- 6.149
+ number of holes encounter stepping in r coord : 9825.
+
+
+Main >
+Main > ! FINAL on NCSA computers
+Main > elec calc mol 1 bcfl 2 grid 0.3 dime 240 240 240 maxits 500
+Elec > pdie 2 sdie 78 gcenter 28.99 -29.75 29.57 nmap 1.4 end
+ ELECTROSTATIC MODULE
+ GRID CONSTANTS
+ Grid dimensioned to (same dime) : user values
+ Grid dimensions (dime # # #) :240,240,240
+ Grid located by (gcen,gcor,cent,same orig,gori) : center specified.
+ Grid origin (range (min,max)) : -7.160 A 64.840 A
+ -65.900 A 6.100 A
+ -6.580 A 65.420 A
+ Grid spacing set to (same dime) : user values
+ Grid spacing (grid #.#) : 0.300 A
+ Do analytic potential calculation (no/analyt) : F
+ DIELECTRIC MAP DEFINITIONS
+ Use probe-accessible surface definition (newmap, & nnewmap):T F
+ Solvent probe radius: 1.40000
+ Number of surface points per atom sphere: 200
+ Utilize dielectric boundary smoothing (no/smooth) : T
+ BOUNDARY CONDITION CONSTANTS
+ Boundary condition flag (bcfl #) : 2
+ - sum of atoms as independent DH spheres
+ ENVIRONMENTAL CONSTANTS
+ Interior dielectric constant (pdie #.#) : 2.000
+ Interior permittivity :0.1146E-05 e^2ps^2/amuA^3
+ Solvent dielectric constant (sdie #.#) : 78.000
+ Solvent permittivity :0.4468E-04 e^2ps^2/amuA^3
+ Temperature (temp #.#) : 300.000 K
+ Ionic strength (ions #.#) : 0.000 mM
+ Concentration of monovalent cations (ions1p #.#) : 0.000 mM
+ Concentration of divalent cations (ions2p #.#) : 0.000 mM
+ Concentration of trivalent cations (ions3p #.#) : 0.000 mM
+ Concentration of monovalent anions (ions1n #.#) : 0.000 mM
+ Concentration of divalent anions (ions2n #.#) : 0.000 mM
+ Concentration of trivalent anions (ions3n #.#) : 0.000 mM
+ Debye-Huckel parameter : 0.000 1/A
+ ATOM SELECTION
+ Number of atoms selected (mol#...) : 3470
+ X-coordinate of the center of geometry : 30.414 A
+ Y-coordinate of the center of geometry : -33.791 A
+ Z-coordinate of the center of geometry : 29.660 A
+ Net charge of the selected atoms : 1.000 e
+ Effective radius of the selected atoms : 1.830 A
+ ITERATION VALUES
+ Maximum iterations (maxi #) : 500
+ Convergence criteria (conv #.#) :0.1000E-05
+ Linear equation solver flag (solv #) : 1
+ - incomplete Cholesky preconditioned conjugate gradient
+ PERFORMING SETUP AND CALCULATION
+ Number of surface points: 19891
+ ASSIGNMENT
+ Set the variable: area1 = 0.52075786950029E+04
+ ASSIGNMENT
+ Set the variable: area2 = 0.15300784749836E+05
+ rprobe: 1.400000
+ VDW contact surface area in srsrf: 5207.579
+ PROBE-CENTER surface area in srsrf: 15300.785
+ ITERATION SUMMARY
+ Iterations required : 1
+ Norm of the constant vector :0.4646E+04
+ Norm of the residual vector :0.4504E-02
+ Convergence achieved :0.9695E-06
+Main > print elec zenerg mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+
+
+Main > print elec energy mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic energy for selected atoms :0.161107E+06 kcal/mol
+ ASSIGNMENT
+ Set the variable: energy = 0.16110668491555E+06
+
+
+Main > print elec self mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic self energy for selected atoms :0.197465E+06 kcal/mol
+ ASSIGNMENT
+ Set the variable: self = 0.19746538807064E+06
+
+
+Main > print elec fdcoul mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic finite-difference Coulombic energy :-.344081E+05 kcal/mol
+ ASSIGNMENT
+ Set the variable: fdcoul = -.34408061402318E+05
+
+
+Main > print elec tenerg mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Summed energy terms for selected atoms :-.195064E+04 kcal/mol
+ ASSIGNMENT
+ Set the variable: tenergy = -.19506417527754E+04
+
+
+Main >
+Main > stop
+ UHBD termination
+ date/time : 28-Jan- 2 12:26:48 CST
+ total CPU seconds : 2498.884
+ total usr/sys CPU seconds : 2474.502/ 24.382
+
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/uhbd1-lig.out b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/uhbd1-lig.out
new file mode 100644
index 0000000000000000000000000000000000000000..56d850f5eb2914c82b36f9c9774326d98943708b
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/uhbd1-lig.out
@@ -0,0 +1,281 @@
+
+
+ UNIVERSITY OF HOUSTON BROWNIAN DYNAMICS (Release experimental)
+
+ AUTHORS : Jeffry Madura
+ : Malcolm Davis
+ : Rebecca Wade
+ : Brock Luty
+ : Michael Gilson
+ : Jan Antosiewicz
+
+ date/time : 28-Jan- 2 12:26:49 CST
+
+
+ CURRENT MAXIMUM PROGRAM DIMENSIONS
+ Maximum Number of Atoms : 20000
+ Maximum Grid Size : 250^3
+ Maximum Number of Subunits : 40
+ Maximum Entries in Atomic Database : 1500
+ Maximum Equivalences in Atomic Database : 1000
+ Maximum Number of Runs : 1000
+ Maximum Number of Reaction Sites : 40
+ Maximum Number of Criteria per Reaction Site : 10
+ Maximum Number of Columns in an Atomic Database : 16
+ Maximum Number of Diffusing Units : 5
+ Maximum Number of Diffusing Subunits : 15
+ Maximum Number of Distance Constraints : 30
+ Maximum Number of Molecules : 50
+ Maximum Number of Time Step Regions : 5
+ Maximum Number of Time Steps for Correlation Func.: 11
+ Maximum Number of Bins for Dihedral Distributions : 360
+ Maximum Number of Trajectories for Analysis : 1
+ Maximum Number of Traj. Files to be Concatenated : 10
+ Maximum Number of User Variables : 1500
+ Maximum Number of Atom Neighbors : 300
+ Maximum Number of Surface Points per Atom : 5000
+ Maximum Number of S+R Surface Points : 100000
+ Maximum Number of Elements in the C{eval} Stack : 20
+ Maximum Number of Blocks for Gaussian Random #s : 1000
+ Maximum Vector length for Vector Processor : 1024
+ Maximum Number of 1-2 and 1-3 Atom Exclusions : 20
+ Maximum Number of 1-4 Interactions per Atom : 40
+ Maximum Number of Bond+Nonbond Interact. per Atom : 20
+ Maximum Number of Bonds : 6000
+ Maximum Number of Angles : 6000
+ Maximum Number of Dihedrals : 8000
+ Maximum Size of the Nonbonded List : 7000000
+
+
+Main >
+Main > read mol 1 file "./bx6_7_lig.pdb" pdb end
+
+ READ MODULE
+ READ COORDINATES
+ Molecule number : 1
+ Coordinate file :./bx6_7_lig.pdb
+ File format :free format PDB
+ Atoms read : 47
+
+
+Main > rdtop new file "./bx6_lig.top" mol 1 end
+./bx6_lig.top
+ WARNING:
+Radii have been assigned from topology file.
+ To change this, read radii after topology file
+
+Main > set radii file "/net/home/cwong/PKA/charmm.uhb" para "charmm_rmin" end
+ SET MODULE
+ Setting : radii
+ Parameter set :charmm_rmin
+ Database file :/net/home/cwong/PKA/
+ Reading of database completed :
+ Number of entries : 1459
+ Number of equivalences : 0
+ Assignments made : 47
+Main >
+Main > print apar mol 1 end
+
+ PRINT MODULE
+ PRINTING ATOMIC PARAMETER INFORMATION
+ Atom Residue Coordinates(x,y,z) Charge Radii Net Charge
+ 1 c1 bx6 351 22.758 -32.646 24.883 0.550 1.870
+ 2 c8 bx6 351 21.510 -33.006 25.576 0.000 2.040
+ 3 c9 bx6 351 21.396 -34.314 26.095 0.000 1.990
+ 4 c10 bx6 351 20.219 -34.702 26.754 0.000 1.990
+ 5 c11 bx6 351 19.169 -33.770 26.877 0.250 2.040
+ 6 o1 bx6 351 17.998 -34.158 27.496 -0.650 1.550
+ 7 c12 bx6 351 19.279 -32.456 26.383 0.000 1.990
+ 8 c13 bx6 351 20.457 -32.073 25.721 0.000 1.990
+ 9 o2 bx6 351 23.656 -33.453 24.670 -0.550 1.550
+ 10 n2 bx6 351 22.872 -31.357 24.491 -0.350 1.830
+ 11 n1 bx6 351 26.155 -29.614 24.198 -0.300 1.650
+ 12 c2 bx6 351 24.835 -29.952 24.746 0.300 2.235
+ 13 c3 bx6 351 24.113 -30.950 23.837 0.100 2.265
+ 14 c4 bx6 351 23.795 -30.459 22.416 0.250 2.265
+ 15 c5 bx6 351 23.954 -28.951 22.169 0.000 2.235
+ 16 c6 bx6 351 25.401 -28.443 22.138 0.000 2.235
+ 17 c7 bx6 351 26.083 -28.320 23.505 0.300 2.235
+ 18 o3 bx6 351 24.606 -31.211 21.456 -0.550 1.600
+ 19 c14 bx6 351 24.157 -31.482 20.238 0.700 1.870
+ 20 o4 bx6 351 23.102 -31.107 19.824 -0.400 1.520
+ 21 c15 bx6 351 25.053 -32.334 19.447 0.000 2.040
+ 22 c16 bx6 351 24.584 -32.927 18.272 0.000 1.990
+ 23 c17 bx6 351 25.397 -33.802 17.546 0.250 2.040
+ 24 o5 bx6 351 24.862 -34.331 16.386 -0.650 1.550
+ 25 c18 bx6 351 26.691 -34.119 18.005 0.000 2.040
+ 26 c19 bx6 351 27.171 -33.490 19.175 0.250 2.040
+ 27 o6 bx6 351 28.416 -33.747 19.715 -0.650 1.550
+ 28 c20 bx6 351 26.362 -32.582 19.867 0.000 1.990
+ 29 c21 bx6 351 27.475 -35.140 17.267 0.400 1.870
+ 30 o7 bx6 351 26.946 -35.882 16.448 -0.400 1.550
+ 31 c22 bx6 351 28.916 -35.270 17.535 0.000 2.040
+ 32 c23 bx6 351 29.344 -36.371 18.289 0.250 2.040
+ 33 o8 bx6 351 28.427 -37.285 18.770 -0.650 1.550
+ 34 c24 bx6 351 30.703 -36.559 18.569 0.000 1.990
+ 35 c25 bx6 351 31.646 -35.633 18.114 0.000 1.990
+ 36 c26 bx6 351 31.224 -34.528 17.366 0.000 1.990
+ 37 c27 bx6 351 29.864 -34.340 17.054 0.000 2.040
+ 38 c28 bx6 351 29.480 -33.190 16.214 0.140 1.870
+ 39 o9 bx6 351 30.052 -32.107 16.355 -0.570 1.660
+ 40 o10 bx6 351 28.595 -33.344 15.376 -0.570 1.660
+ 41 h1 bx6 351 18.044 -35.081 27.714 0.400 0.760
+ 42 h2 bx6 351 22.142 -30.695 24.663 0.250 0.800
+ 43 h3 bx6 351 26.483 -30.339 23.572 0.350 0.800
+ 44 h4 bx6 351 25.537 -34.741 15.864 0.400 0.760
+ 45 h5 bx6 351 28.438 -33.485 20.628 0.400 0.760
+ 46 h6 bx6 351 28.878 -37.986 19.224 0.400 0.760
+ 47 h7 bx6 351 26.819 -29.545 24.959 0.350 0.800 0.000
+ Center of Geometry of this list of Atoms(x,y,z)
+ 25.384 -33.006 21.189
+ Total Charge of this list of Atoms
+ 0.000
+
+
+Main > print upar mol 1 end
+
+ PRINT MODULE
+ PRINTING UNIT PARAMETER INFORMATION
+ Unit First/Last Number of subunit atoms at
+ subunits subs bonds angls dihed at cog cent of subs
+
+
+Main > print geom all end
+
+ PRINT MODULE
+ PRINTING GEOMETRICAL QUANTITIES FOR ATOMS
+ GEOMETRY ANALYSIS OF ATOM LIST
+ Center of geometry of atoms at (x,y,z) : 25.384, -33.006, 21.189
+ Max distance of any atom coord from center of geom: 10.03826
+ Xmin, Xmax, Xmax-Xmin : 16.448, 33.636, 17.188
+ Ymin, Ymax, Ymax-Ymin : -38.835, -26.085, 12.750
+ Zmin, Zmax, Zmax-Zmin : 13.716, 29.046, 15.330
+ Maximum number of grid points available (per edge): 250
+ Grid unit spacing, Grid unit volume(x1000) : 0.070, 0.341
+ Grid origin (of Octant) : 16.651, -41.740, 12.455
+ Substrate exclusion radius (srad #.#): 0.000
+ Volume of molecule based on excluded volume : 539.1
+ Effective Radius based on excluded volume : 5.049
+ DOING RADIAL ANALYSIS OF ATOM LIST
+ Distance between radial steps (rdel #.#): 1.000
+ Number of cosine theta intervals (ncos #.#): 50
+ Number of phi intervals (nphi #.#): 100
+ Minimum radius found : 1.000
+ Maximum radius found : 11.000
+ Average radius : 3.993 +/- 2.390
+ number of holes encounter stepping in r coord : 662.
+
+
+Main >
+Main > ! FINAL on NCSA computers
+Main > elec calc mol 1 bcfl 2 grid 0.3 dime 240 240 240 maxits 500
+Elec > pdie 2 sdie 78 gcenter 28.99 -29.75 29.57 nmap 1.4 end
+ ELECTROSTATIC MODULE
+ GRID CONSTANTS
+ Grid dimensioned to (same dime) : user values
+ Grid dimensions (dime # # #) :240,240,240
+ Grid located by (gcen,gcor,cent,same orig,gori) : center specified.
+ Grid origin (range (min,max)) : -7.160 A 64.840 A
+ -65.900 A 6.100 A
+ -6.580 A 65.420 A
+ Grid spacing set to (same dime) : user values
+ Grid spacing (grid #.#) : 0.300 A
+ Do analytic potential calculation (no/analyt) : F
+ DIELECTRIC MAP DEFINITIONS
+ Use probe-accessible surface definition (newmap, & nnewmap):T F
+ Solvent probe radius: 1.40000
+ Number of surface points per atom sphere: 200
+ Utilize dielectric boundary smoothing (no/smooth) : T
+ BOUNDARY CONDITION CONSTANTS
+ Boundary condition flag (bcfl #) : 2
+ - sum of atoms as independent DH spheres
+ ENVIRONMENTAL CONSTANTS
+ Interior dielectric constant (pdie #.#) : 2.000
+ Interior permittivity :0.1146E-05 e^2ps^2/amuA^3
+ Solvent dielectric constant (sdie #.#) : 78.000
+ Solvent permittivity :0.4468E-04 e^2ps^2/amuA^3
+ Temperature (temp #.#) : 300.000 K
+ Ionic strength (ions #.#) : 0.000 mM
+ Concentration of monovalent cations (ions1p #.#) : 0.000 mM
+ Concentration of divalent cations (ions2p #.#) : 0.000 mM
+ Concentration of trivalent cations (ions3p #.#) : 0.000 mM
+ Concentration of monovalent anions (ions1n #.#) : 0.000 mM
+ Concentration of divalent anions (ions2n #.#) : 0.000 mM
+ Concentration of trivalent anions (ions3n #.#) : 0.000 mM
+ Debye-Huckel parameter : 0.000 1/A
+ ATOM SELECTION
+ Number of atoms selected (mol#...) : 47
+ X-coordinate of the center of geometry : 25.384 A
+ Y-coordinate of the center of geometry : -33.006 A
+ Z-coordinate of the center of geometry : 21.189 A
+ Net charge of the selected atoms : 0.000 e
+ Effective radius of the selected atoms : 1.870 A
+ ITERATION VALUES
+ Maximum iterations (maxi #) : 500
+ Convergence criteria (conv #.#) :0.1000E-05
+ Linear equation solver flag (solv #) : 1
+ - incomplete Cholesky preconditioned conjugate gradient
+ PERFORMING SETUP AND CALCULATION
+ Number of surface points: 1140
+ ASSIGNMENT
+ Set the variable: area1 = 0.26851690751314E+03
+ ASSIGNMENT
+ Set the variable: area2 = 0.82282238185406E+03
+ rprobe: 1.400000
+ VDW contact surface area in srsrf: 268.517
+ PROBE-CENTER surface area in srsrf: 822.822
+ ITERATION SUMMARY
+ Iterations required : 1
+ Norm of the constant vector :0.1125E+03
+ Norm of the residual vector :0.1115E-03
+ Convergence achieved :0.9910E-06
+Main > print elec zenerg mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+
+
+Main > print elec energy mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic energy for selected atoms :0.203880E+04 kcal/mol
+ ASSIGNMENT
+ Set the variable: energy = 0.20388019114004E+04
+
+
+Main > print elec self mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic self energy for selected atoms :0.251476E+04 kcal/mol
+ ASSIGNMENT
+ Set the variable: self = 0.25147570607692E+04
+
+
+Main > print elec fdcoul mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic finite-difference Coulombic energy :-.407057E+03 kcal/mol
+ ASSIGNMENT
+ Set the variable: fdcoul = -.40705748848414E+03
+
+
+Main > print elec tenerg mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Summed energy terms for selected atoms :-.688977E+02 kcal/mol
+ ASSIGNMENT
+ Set the variable: tenergy = -.68897660884674E+02
+
+
+Main >
+Main > stop
+ UHBD termination
+ date/time : 28-Jan- 2 13:09:29 CST
+ total CPU seconds : 2455.698
+ total usr/sys CPU seconds : 2442.887/ 12.811
+
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/uhbd2-apo.out b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/uhbd2-apo.out
new file mode 100644
index 0000000000000000000000000000000000000000..195ed802466ad2fc4b7a89b15beae15c2002c306
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/uhbd2-apo.out
@@ -0,0 +1,3650 @@
+
+
+ UNIVERSITY OF HOUSTON BROWNIAN DYNAMICS (Release experimental)
+
+ AUTHORS : Jeffry Madura
+ : Malcolm Davis
+ : Rebecca Wade
+ : Brock Luty
+ : Michael Gilson
+ : Jan Antosiewicz
+
+ date/time : 26-Jan- 2 18:13:30 CST
+
+
+ CURRENT MAXIMUM PROGRAM DIMENSIONS
+ Maximum Number of Atoms : 20000
+ Maximum Grid Size : 250^3
+ Maximum Number of Subunits : 40
+ Maximum Entries in Atomic Database : 1500
+ Maximum Equivalences in Atomic Database : 1000
+ Maximum Number of Runs : 1000
+ Maximum Number of Reaction Sites : 40
+ Maximum Number of Criteria per Reaction Site : 10
+ Maximum Number of Columns in an Atomic Database : 16
+ Maximum Number of Diffusing Units : 5
+ Maximum Number of Diffusing Subunits : 15
+ Maximum Number of Distance Constraints : 30
+ Maximum Number of Molecules : 50
+ Maximum Number of Time Step Regions : 5
+ Maximum Number of Time Steps for Correlation Func.: 11
+ Maximum Number of Bins for Dihedral Distributions : 360
+ Maximum Number of Trajectories for Analysis : 1
+ Maximum Number of Traj. Files to be Concatenated : 10
+ Maximum Number of User Variables : 1500
+ Maximum Number of Atom Neighbors : 300
+ Maximum Number of Surface Points per Atom : 5000
+ Maximum Number of S+R Surface Points : 100000
+ Maximum Number of Elements in the C{eval} Stack : 20
+ Maximum Number of Blocks for Gaussian Random #s : 1000
+ Maximum Vector length for Vector Processor : 1024
+ Maximum Number of 1-2 and 1-3 Atom Exclusions : 20
+ Maximum Number of 1-4 Interactions per Atom : 40
+ Maximum Number of Bond+Nonbond Interact. per Atom : 20
+ Maximum Number of Bonds : 6000
+ Maximum Number of Angles : 6000
+ Maximum Number of Dihedrals : 8000
+ Maximum Size of the Nonbonded List : 7000000
+
+
+Main >
+Main > read mol 1 file "./bx6_7_apo.pdb" pdb end
+
+ READ MODULE
+ READ COORDINATES
+ Molecule number : 1
+ Coordinate file :./bx6_7_apo.pdb
+ File format :free format PDB
+ REMARK MINIMIZE LIGAND
+
+ REMARK DATE: 6/28/99 10:56:46 CREATED BY USER: cwong
+
+ Atoms read : 3423
+
+
+Main > rdtop new file "./bx6_apo.top" mol 1 end
+./bx6_apo.top
+ WARNING:
+Radii have been assigned from topology file.
+ To change this, read radii after topology file
+
+Main > set radii file "/net/home/cwong/PKA/charmm.uhb" para "charmm_rmin" end
+ SET MODULE
+ Setting : radii
+ Parameter set :charmm_rmin
+ Database file :/net/home/cwong/PKA/
+ Reading of database completed :
+ Number of entries : 1459
+ Number of equivalences : 0
+ Assignments made : 3419
+Main >
+Main > print apar mol 1 end
+
+ PRINT MODULE
+ PRINTING ATOMIC PARAMETER INFORMATION
+ Atom Residue Coordinates(x,y,z) Charge Radii Net Charge
+ 1 n gln 12 38.274 -43.881 53.562 -0.350 1.830
+ 2 ht1 gln 12 37.327 -43.721 53.242 0.150 0.800
+ 3 ht2 gln 12 38.613 -43.010 53.950 0.150 0.800
+ 4 ca gln 12 39.120 -44.269 52.420 0.000 2.265
+ 5 cb gln 12 40.583 -43.936 52.727 0.000 2.235
+ 6 cg gln 12 41.493 -43.882 51.497 0.000 2.235
+ 7 cd gln 12 42.809 -43.252 51.896 0.550 1.870
+ 8 oe1 gln 12 43.436 -43.610 52.888 -0.550 1.550
+ 9 ne2 gln 12 43.188 -42.263 51.070 -0.600 1.830
+ 10 he21 gln 12 42.644 -42.019 50.267 0.300 0.800
+ 11 he22 gln 12 44.022 -41.744 51.254 0.300 0.800
+ 12 c gln 12 38.910 -45.716 51.997 0.600 1.870
+ 13 o gln 12 38.985 -46.073 50.827 -0.550 1.550 0.000
+ 14 n glu 13 38.590 -46.532 53.020 -0.400 1.830
+ 15 h glu 13 38.578 -46.166 53.949 0.250 0.800
+ 16 ca glu 13 38.216 -47.922 52.767 0.100 2.265
+ 17 cb glu 13 38.141 -48.648 54.111 0.000 2.235
+ 18 cg glu 13 37.910 -50.161 54.040 0.000 2.235
+ 19 cd glu 13 38.137 -50.763 55.410 0.140 1.870
+ 20 oe1 glu 13 37.206 -50.764 56.215 -0.570 1.660
+ 21 oe2 glu 13 39.246 -51.226 55.665 -0.570 1.660
+ 22 c glu 13 36.946 -48.070 51.944 0.600 1.870
+ 23 o glu 13 36.805 -48.955 51.109 -0.550 1.550 -1.000
+ 24 n ser 14 36.038 -47.110 52.202 -0.400 1.830
+ 25 h ser 14 36.224 -46.435 52.916 0.250 0.800
+ 26 ca ser 14 34.780 -47.062 51.460 0.100 2.265
+ 27 cb ser 14 33.863 -46.003 52.076 0.250 2.235
+ 28 og ser 14 33.817 -46.177 53.495 -0.650 1.550
+ 29 hg ser 14 33.586 -47.083 53.646 0.400 0.760
+ 30 c ser 14 34.933 -46.815 49.969 0.600 1.870
+ 31 o ser 14 34.298 -47.458 49.142 -0.550 1.550 0.000
+ 32 n val 15 35.822 -45.843 49.667 -0.400 1.830
+ 33 h val 15 36.358 -45.409 50.391 0.250 0.800
+ 34 ca val 15 35.978 -45.449 48.265 0.100 2.265
+ 35 cb val 15 36.507 -44.002 48.166 0.000 2.265
+ 36 cg1 val 15 37.969 -43.865 48.606 0.000 2.165
+ 37 cg2 val 15 36.249 -43.397 46.781 0.000 2.165
+ 38 c val 15 36.761 -46.420 47.385 0.600 1.870
+ 39 o val 15 36.531 -46.525 46.186 -0.550 1.550 0.000
+ 40 n lys 16 37.683 -47.156 48.045 -0.400 1.830
+ 41 h lys 16 37.823 -47.049 49.031 0.250 0.800
+ 42 ca lys 16 38.434 -48.146 47.267 0.100 2.265
+ 43 cb lys 16 39.704 -48.580 48.015 0.000 2.235
+ 44 cg lys 16 39.446 -49.441 49.255 0.000 2.235
+ 45 cd lys 16 40.691 -49.808 50.057 0.000 2.235
+ 46 ce lys 16 40.325 -50.719 51.229 0.250 2.235
+ 47 nz lys 16 41.476 -50.882 52.125 -0.300 1.650
+ 48 hz1 lys 16 41.792 -49.942 52.438 0.350 0.600
+ 49 hz2 lys 16 42.250 -51.355 51.617 0.350 0.600
+ 50 hz3 lys 16 41.188 -51.451 52.949 0.350 0.600
+ 51 c lys 16 37.611 -49.341 46.799 0.600 1.870
+ 52 o lys 16 37.905 -49.970 45.791 -0.550 1.550 1.000
+ 53 n glu 17 36.541 -49.603 47.581 -0.400 1.830
+ 54 h glu 17 36.354 -49.052 48.395 0.250 0.800
+ 55 ca glu 17 35.613 -50.657 47.178 0.100 2.265
+ 56 cb glu 17 35.012 -51.329 48.414 0.000 2.235
+ 57 cg glu 17 36.087 -52.041 49.243 0.000 2.235
+ 58 cd glu 17 35.478 -52.700 50.466 0.140 1.870
+ 59 oe1 glu 17 34.571 -53.516 50.308 -0.570 1.660
+ 60 oe2 glu 17 35.918 -52.398 51.572 -0.570 1.660
+ 61 c glu 17 34.532 -50.184 46.223 0.600 1.870
+ 62 o glu 17 34.029 -50.935 45.395 -0.550 1.550 -1.000
+ 63 n phe 18 34.226 -48.875 46.359 -0.400 1.830
+ 64 h phe 18 34.646 -48.341 47.094 0.250 0.800
+ 65 ca phe 18 33.290 -48.240 45.431 0.100 2.265
+ 66 cb phe 18 32.976 -46.812 45.915 0.000 2.235
+ 67 cg phe 18 32.033 -46.098 44.968 0.000 2.040
+ 68 cd1 phe 18 30.731 -46.605 44.757 0.000 1.990
+ 69 cd2 phe 18 32.487 -44.944 44.293 0.000 1.990
+ 70 ce1 phe 18 29.885 -45.967 43.830 0.000 1.990
+ 71 ce2 phe 18 31.640 -44.304 43.367 0.000 1.990
+ 72 cz phe 18 30.353 -44.832 43.135 0.000 1.990
+ 73 c phe 18 33.780 -48.243 43.993 0.600 1.870
+ 74 o phe 18 33.075 -48.631 43.071 -0.550 1.550 0.000
+ 75 n leu 19 35.040 -47.789 43.858 -0.400 1.830
+ 76 h leu 19 35.574 -47.554 44.670 0.250 0.800
+ 77 ca leu 19 35.610 -47.695 42.515 0.100 2.265
+ 78 cb leu 19 36.731 -46.657 42.487 0.000 2.235
+ 79 cg leu 19 36.209 -45.238 42.725 0.000 2.265
+ 80 cd1 leu 19 37.342 -44.215 42.799 0.000 2.165
+ 81 cd2 leu 19 35.168 -44.833 41.678 0.000 2.165
+ 82 c leu 19 36.055 -49.016 41.916 0.600 1.870
+ 83 o leu 19 36.155 -49.162 40.704 -0.550 1.550 0.000
+ 84 n ala 20 36.271 -49.983 42.837 -0.400 1.830
+ 85 h ala 20 36.213 -49.766 43.812 0.250 0.800
+ 86 ca ala 20 36.536 -51.354 42.405 0.100 2.265
+ 87 cb ala 20 36.913 -52.230 43.604 0.000 2.165
+ 88 c ala 20 35.372 -51.990 41.665 0.600 1.870
+ 89 o ala 20 35.503 -52.407 40.521 -0.550 1.550 0.000
+ 90 n lys 21 34.219 -52.012 42.365 -0.400 1.830
+ 91 h lys 21 34.193 -51.642 43.294 0.250 0.800
+ 92 ca lys 21 33.015 -52.576 41.748 0.100 2.265
+ 93 cb lys 21 31.937 -52.807 42.804 0.000 2.235
+ 94 cg lys 21 32.336 -53.894 43.802 0.000 2.235
+ 95 cd lys 21 31.297 -54.079 44.905 0.000 2.235
+ 96 ce lys 21 31.687 -55.165 45.908 0.250 2.235
+ 97 nz lys 21 30.657 -55.246 46.952 -0.300 1.650
+ 98 hz1 lys 21 30.993 -55.851 47.728 0.350 0.600
+ 99 hz2 lys 21 29.781 -55.644 46.558 0.350 0.600
+ 100 hz3 lys 21 30.472 -54.288 47.313 0.350 0.600
+ 101 c lys 21 32.460 -51.778 40.586 0.600 1.870
+ 102 o lys 21 31.886 -52.323 39.652 -0.550 1.550 1.000
+ 103 n ala 22 32.698 -50.455 40.673 -0.400 1.830
+ 104 h ala 22 33.123 -50.087 41.500 0.250 0.800
+ 105 ca ala 22 32.327 -49.581 39.560 0.100 2.265
+ 106 cb ala 22 32.595 -48.124 39.932 0.000 2.165
+ 107 c ala 22 33.056 -49.897 38.264 0.600 1.870
+ 108 o ala 22 32.492 -49.849 37.177 -0.550 1.550 0.000
+ 109 n lys 23 34.343 -50.259 38.446 -0.400 1.830
+ 110 h lys 23 34.744 -50.246 39.364 0.250 0.800
+ 111 ca lys 23 35.127 -50.695 37.292 0.100 2.265
+ 112 cb lys 23 36.621 -50.609 37.606 0.000 2.235
+ 113 cg lys 23 37.477 -50.337 36.368 0.000 2.235
+ 114 cd lys 23 38.971 -50.345 36.688 0.000 2.235
+ 115 ce lys 23 39.817 -49.901 35.496 0.250 2.235
+ 116 nz lys 23 41.245 -50.009 35.826 -0.300 1.650
+ 117 hz1 lys 23 41.448 -49.494 36.707 0.350 0.600
+ 118 hz2 lys 23 41.804 -49.595 35.049 0.350 0.600
+ 119 hz3 lys 23 41.489 -51.013 35.946 0.350 0.600
+ 120 c lys 23 34.761 -52.074 36.764 0.600 1.870
+ 121 o lys 23 34.895 -52.361 35.582 -0.550 1.550 1.000
+ 122 n glu 24 34.262 -52.912 37.700 -0.400 1.830
+ 123 h glu 24 34.162 -52.599 38.646 0.250 0.800
+ 124 ca glu 24 33.800 -54.243 37.293 0.100 2.265
+ 125 cb glu 24 33.534 -55.122 38.519 0.000 2.235
+ 126 cg glu 24 34.794 -55.422 39.338 0.000 2.235
+ 127 cd glu 24 34.452 -56.318 40.514 0.140 1.870
+ 128 oe1 glu 24 34.285 -57.518 40.309 -0.570 1.660
+ 129 oe2 glu 24 34.359 -55.814 41.632 -0.570 1.660
+ 130 c glu 24 32.582 -54.216 36.382 0.600 1.870
+ 131 o glu 24 32.455 -54.990 35.441 -0.550 1.550 -1.000
+ 132 n asp 25 31.698 -53.249 36.692 -0.400 1.830
+ 133 h asp 25 31.867 -52.643 37.469 0.250 0.800
+ 134 ca asp 25 30.512 -53.078 35.853 0.100 2.265
+ 135 cb asp 25 29.430 -52.287 36.596 0.000 2.235
+ 136 cg asp 25 28.870 -53.038 37.799 0.140 1.870
+ 137 od1 asp 25 29.168 -54.222 37.972 -0.570 1.660
+ 138 od2 asp 25 28.128 -52.423 38.564 -0.570 1.660
+ 139 c asp 25 30.804 -52.422 34.520 0.600 1.870
+ 140 o asp 25 30.239 -52.769 33.489 -0.550 1.550 -1.000
+ 141 n phe 26 31.757 -51.472 34.598 -0.400 1.830
+ 142 h phe 26 32.133 -51.242 35.496 0.250 0.800
+ 143 ca phe 26 32.240 -50.791 33.397 0.100 2.265
+ 144 cb phe 26 33.311 -49.769 33.799 0.000 2.235
+ 145 cg phe 26 33.878 -49.025 32.608 0.000 2.040
+ 146 cd1 phe 26 33.056 -48.132 31.886 0.000 1.990
+ 147 cd2 phe 26 35.228 -49.230 32.249 0.000 1.990
+ 148 ce1 phe 26 33.595 -47.425 30.793 0.000 1.990
+ 149 ce2 phe 26 35.767 -48.526 31.156 0.000 1.990
+ 150 cz phe 26 34.947 -47.626 30.443 0.000 1.990
+ 151 c phe 26 32.767 -51.742 32.339 0.600 1.870
+ 152 o phe 26 32.348 -51.718 31.190 -0.550 1.550 0.000
+ 153 n leu 27 33.702 -52.589 32.811 -0.400 1.830
+ 154 h leu 27 33.942 -52.555 33.781 0.250 0.800
+ 155 ca leu 27 34.370 -53.541 31.925 0.100 2.265
+ 156 cb leu 27 35.554 -54.187 32.647 0.000 2.235
+ 157 cg leu 27 36.644 -53.167 33.002 0.000 2.265
+ 158 cd1 leu 27 37.730 -53.763 33.898 0.000 2.165
+ 159 cd2 leu 27 37.233 -52.506 31.757 0.000 2.165
+ 160 c leu 27 33.459 -54.590 31.323 0.600 1.870
+ 161 o leu 27 33.648 -55.030 30.200 -0.550 1.550 0.000
+ 162 n lys 28 32.432 -54.934 32.119 -0.400 1.830
+ 163 h lys 28 32.351 -54.517 33.026 0.250 0.800
+ 164 ca lys 28 31.438 -55.909 31.678 0.100 2.265
+ 165 cb lys 28 30.550 -56.176 32.882 0.000 2.235
+ 166 cg lys 28 29.969 -57.578 33.040 0.000 2.235
+ 167 cd lys 28 29.380 -57.683 34.449 0.000 2.235
+ 168 ce lys 28 30.467 -57.502 35.517 0.250 2.235
+ 169 nz lys 28 29.857 -57.124 36.799 -0.300 1.650
+ 170 hz1 lys 28 29.029 -57.727 36.972 0.350 0.600
+ 171 hz2 lys 28 29.565 -56.125 36.758 0.350 0.600
+ 172 hz3 lys 28 30.546 -57.245 37.570 0.350 0.600
+ 173 c lys 28 30.635 -55.468 30.464 0.600 1.870
+ 174 o lys 28 30.490 -56.183 29.479 -0.550 1.550 1.000
+ 175 n lys 29 30.149 -54.215 30.592 -0.400 1.830
+ 176 h lys 29 30.335 -53.698 31.427 0.250 0.800
+ 177 ca lys 29 29.434 -53.586 29.480 0.100 2.265
+ 178 cb lys 29 28.668 -52.349 29.952 0.000 2.235
+ 179 cg lys 29 27.795 -52.524 31.197 0.000 2.235
+ 180 cd lys 29 26.541 -53.368 30.980 0.000 2.235
+ 181 ce lys 29 25.734 -53.483 32.276 0.250 2.235
+ 182 nz lys 29 24.479 -54.207 32.028 -0.300 1.650
+ 183 hz1 lys 29 24.683 -55.093 31.525 0.350 0.600
+ 184 hz2 lys 29 23.847 -53.617 31.450 0.350 0.600
+ 185 hz3 lys 29 24.015 -54.419 32.935 0.350 0.600
+ 186 c lys 29 30.336 -53.182 28.325 0.600 1.870
+ 187 o lys 29 29.911 -53.084 27.183 -0.550 1.550 1.000
+ 188 n trp 30 31.615 -52.957 28.688 -0.400 1.830
+ 189 h trp 30 31.874 -53.040 29.651 0.250 0.800
+ 190 ca trp 30 32.634 -52.616 27.695 0.100 2.265
+ 191 cb trp 30 33.894 -52.157 28.433 0.000 2.235
+ 192 cg trp 30 34.859 -51.413 27.542 -0.030 2.040
+ 193 cd2 trp 30 34.803 -50.029 27.137 0.100 2.040
+ 194 ce2 trp 30 35.965 -49.776 26.334 -0.040 2.040
+ 195 ce3 trp 30 33.880 -48.993 27.388 -0.030 1.990
+ 196 cd1 trp 30 36.035 -51.919 26.965 0.060 2.100
+ 197 ne1 trp 30 36.689 -50.960 26.257 -0.360 1.720
+ 198 he1 trp 30 37.535 -51.081 25.777 0.300 0.800
+ 199 cz2 trp 30 36.182 -48.489 25.797 0.000 1.990
+ 200 cz3 trp 30 34.107 -47.711 26.845 0.000 1.990
+ 201 ch2 trp 30 35.250 -47.459 26.053 0.000 1.990
+ 202 c trp 30 32.926 -53.753 26.732 0.600 1.870
+ 203 o trp 30 33.001 -53.562 25.526 -0.550 1.550 0.000
+ 204 n glu 31 33.058 -54.954 27.332 -0.400 1.830
+ 205 h glu 31 32.925 -55.026 28.322 0.250 0.800
+ 206 ca glu 31 33.310 -56.152 26.531 0.100 2.265
+ 207 cb glu 31 33.658 -57.330 27.439 0.000 2.235
+ 208 cg glu 31 34.970 -57.161 28.210 0.000 2.235
+ 209 cd glu 31 35.071 -58.256 29.255 0.140 1.870
+ 210 oe1 glu 31 34.564 -58.057 30.357 -0.570 1.660
+ 211 oe2 glu 31 35.656 -59.299 28.963 -0.570 1.660
+ 212 c glu 31 32.142 -56.518 25.642 0.600 1.870
+ 213 o glu 31 32.283 -56.748 24.447 -0.550 1.550 -1.000
+ 214 n thr 32 30.965 -56.530 26.295 -0.400 1.830
+ 215 h thr 32 30.928 -56.369 27.283 0.250 0.800
+ 216 ca thr 32 29.747 -56.809 25.536 0.100 2.265
+ 217 cb thr 32 29.175 -58.179 25.917 0.250 2.265
+ 218 og1 thr 32 28.963 -58.259 27.332 -0.650 1.550
+ 219 hg1 thr 32 29.814 -58.155 27.736 0.400 0.760
+ 220 cg2 thr 32 30.049 -59.338 25.431 0.000 2.165
+ 221 c thr 32 28.679 -55.732 25.677 0.600 1.870
+ 222 o thr 32 27.767 -55.838 26.493 -0.550 1.550 0.000
+ 223 n pro 33 28.810 -54.673 24.829 -0.250 1.830
+ 224 cd pro 33 29.899 -54.378 23.905 0.100 2.235
+ 225 ca pro 33 27.761 -53.649 24.789 0.100 2.265
+ 226 cb pro 33 28.385 -52.523 23.948 0.000 2.235
+ 227 cg pro 33 29.871 -52.860 23.833 0.000 2.235
+ 228 c pro 33 26.484 -54.167 24.154 0.600 1.870
+ 229 o pro 33 26.493 -55.109 23.369 -0.550 1.550 0.000
+ 230 n ser 34 25.381 -53.481 24.510 -0.400 1.830
+ 231 h ser 34 25.443 -52.721 25.160 0.250 0.800
+ 232 ca ser 34 24.151 -53.775 23.772 0.100 2.265
+ 233 cb ser 34 22.922 -53.301 24.558 0.250 2.235
+ 234 og ser 34 21.721 -53.765 23.927 -0.650 1.550
+ 235 hg ser 34 21.700 -53.387 23.058 0.400 0.760
+ 236 c ser 34 24.173 -53.157 22.386 0.600 1.870
+ 237 o ser 34 24.775 -52.112 22.167 -0.550 1.550 0.000
+ 238 n gln 35 23.499 -53.859 21.455 -0.400 1.830
+ 239 h gln 35 23.009 -54.698 21.692 0.250 0.800
+ 240 ca gln 35 23.454 -53.306 20.102 0.100 2.265
+ 241 cb gln 35 23.508 -54.432 19.055 0.000 2.235
+ 242 cg gln 35 24.663 -55.424 19.227 0.000 2.235
+ 243 cd gln 35 25.993 -54.744 18.988 0.550 1.870
+ 244 oe1 gln 35 26.229 -54.120 17.960 -0.550 1.550
+ 245 ne2 gln 35 26.863 -54.920 19.997 -0.600 1.830
+ 246 he21 gln 35 26.611 -55.454 20.806 0.300 0.800
+ 247 he22 gln 35 27.777 -54.520 19.943 0.300 0.800
+ 248 c gln 35 22.257 -52.387 19.906 0.600 1.870
+ 249 o gln 35 22.343 -51.178 20.092 -0.550 1.550 0.000
+ 250 n asn 36 21.125 -53.031 19.554 -0.400 1.830
+ 251 h asn 36 21.086 -54.026 19.459 0.250 0.800
+ 252 ca asn 36 19.899 -52.255 19.395 0.100 2.265
+ 253 cb asn 36 19.310 -52.431 17.989 0.000 2.235
+ 254 cg asn 36 20.167 -51.783 16.914 0.550 1.870
+ 255 od1 asn 36 21.212 -51.191 17.156 -0.550 1.550
+ 256 nd2 asn 36 19.647 -51.919 15.684 -0.600 1.830
+ 257 hd21 asn 36 18.788 -52.414 15.550 0.300 0.800
+ 258 hd22 asn 36 20.114 -51.532 14.889 0.300 0.800
+ 259 c asn 36 18.869 -52.655 20.428 0.600 1.870
+ 260 o asn 36 18.805 -53.802 20.855 -0.550 1.550 0.000
+ 261 n thr 37 18.056 -51.648 20.797 -0.400 1.830
+ 262 h thr 37 18.262 -50.718 20.489 0.250 0.800
+ 263 ca thr 37 16.966 -51.944 21.731 0.100 2.265
+ 264 cb thr 37 17.477 -51.845 23.183 0.250 2.265
+ 265 og1 thr 37 16.488 -52.304 24.108 -0.650 1.550
+ 266 hg1 thr 37 15.716 -51.768 23.974 0.400 0.760
+ 267 cg2 thr 37 17.965 -50.444 23.550 0.000 2.165
+ 268 c thr 37 15.685 -51.136 21.509 0.600 1.870
+ 269 o thr 37 14.766 -51.154 22.319 -0.550 1.550 0.000
+ 270 n ala 38 15.671 -50.430 20.358 -0.400 1.830
+ 271 h ala 38 16.449 -50.451 19.734 0.250 0.800
+ 272 ca ala 38 14.498 -49.621 20.033 0.100 2.265
+ 273 cb ala 38 14.556 -48.269 20.749 0.000 2.165
+ 274 c ala 38 14.368 -49.381 18.545 0.600 1.870
+ 275 o ala 38 15.218 -49.771 17.757 -0.550 1.550 0.000
+ 276 n gln 39 13.247 -48.719 18.199 -0.400 1.830
+ 277 h gln 39 12.587 -48.448 18.900 0.250 0.800
+ 278 ca gln 39 13.017 -48.361 16.800 0.100 2.265
+ 279 cb gln 39 11.957 -49.276 16.184 0.000 2.235
+ 280 cg gln 39 12.471 -50.706 15.991 0.000 2.235
+ 281 cd gln 39 11.347 -51.599 15.513 0.550 1.870
+ 282 oe1 gln 39 10.736 -52.340 16.276 -0.550 1.550
+ 283 ne2 gln 39 11.106 -51.502 14.196 -0.600 1.830
+ 284 he21 gln 39 11.650 -50.882 13.631 0.300 0.800
+ 285 he22 gln 39 10.385 -52.048 13.770 0.300 0.800
+ 286 c gln 39 12.647 -46.897 16.653 0.600 1.870
+ 287 o gln 39 12.389 -46.202 17.628 -0.550 1.550 0.000
+ 288 n leu 40 12.668 -46.454 15.379 -0.400 1.830
+ 289 h leu 40 12.823 -47.097 14.629 0.250 0.800
+ 290 ca leu 40 12.552 -45.016 15.132 0.100 2.265
+ 291 cb leu 40 13.079 -44.700 13.721 0.000 2.235
+ 292 cg leu 40 13.454 -43.237 13.428 0.000 2.265
+ 293 cd1 leu 40 12.311 -42.456 12.778 0.000 2.165
+ 294 cd2 leu 40 14.052 -42.524 14.646 0.000 2.165
+ 295 c leu 40 11.187 -44.408 15.425 0.600 1.870
+ 296 o leu 40 11.077 -43.385 16.092 -0.550 1.550 0.000
+ 297 n asp 41 10.143 -45.100 14.927 -0.400 1.830
+ 298 h asp 41 10.274 -45.929 14.384 0.250 0.800
+ 299 ca asp 41 8.820 -44.599 15.292 0.100 2.265
+ 300 cb asp 41 7.891 -44.449 14.087 0.000 2.235
+ 301 cg asp 41 7.834 -42.983 13.720 0.140 1.870
+ 302 od1 asp 41 7.070 -42.248 14.344 -0.570 1.660
+ 303 od2 asp 41 8.570 -42.579 12.821 -0.570 1.660
+ 304 c asp 41 8.126 -45.297 16.441 0.600 1.870
+ 305 o asp 41 6.916 -45.485 16.453 -0.550 1.550 -1.000
+ 306 n gln 42 8.967 -45.592 17.453 -0.400 1.830
+ 307 h gln 42 9.956 -45.517 17.323 0.250 0.800
+ 308 ca gln 42 8.398 -45.692 18.796 0.100 2.265
+ 309 cb gln 42 9.248 -46.616 19.662 0.000 2.235
+ 310 cg gln 42 9.383 -48.035 19.114 0.000 2.235
+ 311 cd gln 42 10.209 -48.842 20.087 0.550 1.870
+ 312 oe1 gln 42 11.294 -48.450 20.504 -0.550 1.550
+ 313 ne2 gln 42 9.624 -49.990 20.460 -0.600 1.830
+ 314 he21 gln 42 8.754 -50.288 20.065 0.300 0.800
+ 315 he22 gln 42 10.060 -50.559 21.156 0.300 0.800
+ 316 c gln 42 8.284 -44.330 19.470 0.600 1.870
+ 317 o gln 42 7.898 -44.218 20.625 -0.550 1.550 0.000
+ 318 n phe 43 8.654 -43.296 18.681 -0.400 1.830
+ 319 h phe 43 8.963 -43.444 17.743 0.250 0.800
+ 320 ca phe 43 8.696 -41.945 19.222 0.100 2.265
+ 321 cb phe 43 10.149 -41.489 19.404 0.000 2.235
+ 322 cg phe 43 10.928 -42.465 20.257 0.000 2.040
+ 323 cd1 phe 43 10.815 -42.402 21.663 0.000 1.990
+ 324 cd2 phe 43 11.753 -43.428 19.631 0.000 1.990
+ 325 ce1 phe 43 11.530 -43.321 22.456 0.000 1.990
+ 326 ce2 phe 43 12.469 -44.347 20.424 0.000 1.990
+ 327 cz phe 43 12.346 -44.285 21.828 0.000 1.990
+ 328 c phe 43 7.985 -40.954 18.326 0.600 1.870
+ 329 o phe 43 8.059 -41.019 17.104 -0.550 1.550 0.000
+ 330 n asp 44 7.303 -40.017 19.009 -0.400 1.830
+ 331 h asp 44 7.265 -40.078 20.005 0.250 0.800
+ 332 ca asp 44 6.799 -38.824 18.332 0.100 2.265
+ 333 cb asp 44 5.416 -38.419 18.855 0.000 2.235
+ 334 cg asp 44 4.370 -39.454 18.485 0.140 1.870
+ 335 od1 asp 44 4.172 -39.693 17.296 -0.570 1.660
+ 336 od2 asp 44 3.758 -40.016 19.392 -0.570 1.660
+ 337 c asp 44 7.768 -37.682 18.535 0.600 1.870
+ 338 o asp 44 8.198 -37.385 19.643 -0.550 1.550 -1.000
+ 339 n arg 45 8.131 -37.080 17.393 -0.400 1.830
+ 340 h arg 45 7.661 -37.283 16.534 0.250 0.800
+ 341 ca arg 45 9.263 -36.161 17.447 0.100 2.265
+ 342 cb arg 45 10.185 -36.472 16.267 0.000 2.235
+ 343 cg arg 45 10.668 -37.926 16.362 0.000 2.235
+ 344 cd arg 45 11.440 -38.443 15.150 0.100 2.235
+ 345 ne arg 45 10.588 -38.512 13.960 -0.400 1.830
+ 346 he arg 45 10.542 -37.727 13.343 0.300 0.800
+ 347 cz arg 45 9.861 -39.624 13.708 0.500 1.870
+ 348 nh1 arg 45 9.847 -40.649 14.562 -0.450 1.830
+ 349 hh11 arg 45 10.373 -40.628 15.411 0.350 0.600
+ 350 hh12 arg 45 9.294 -41.456 14.343 0.350 0.600
+ 351 nh2 arg 45 9.148 -39.698 12.586 -0.450 1.830
+ 352 hh21 arg 45 9.139 -38.936 11.938 0.350 0.600
+ 353 hh22 arg 45 8.616 -40.525 12.385 0.350 0.600
+ 354 c arg 45 8.850 -34.706 17.540 0.600 1.870
+ 355 o arg 45 8.020 -34.223 16.780 -0.550 1.550 1.000
+ 356 n ile 46 9.437 -34.053 18.563 -0.400 1.830
+ 357 h ile 46 10.187 -34.475 19.071 0.250 0.800
+ 358 ca ile 46 8.879 -32.767 18.980 0.100 2.265
+ 359 cb ile 46 8.536 -32.785 20.485 0.000 2.265
+ 360 cg2 ile 46 7.701 -31.552 20.857 0.000 2.165
+ 361 cg1 ile 46 7.798 -34.070 20.876 0.000 2.235
+ 362 cd1 ile 46 7.613 -34.229 22.385 0.000 2.165
+ 363 c ile 46 9.722 -31.550 18.613 0.600 1.870
+ 364 o ile 46 9.371 -30.811 17.702 -0.550 1.550 0.000
+ 365 n lys 47 10.825 -31.355 19.370 -0.400 1.830
+ 366 h lys 47 11.081 -32.015 20.077 0.250 0.800
+ 367 ca lys 47 11.553 -30.091 19.218 0.100 2.265
+ 368 cb lys 47 10.998 -29.039 20.194 0.000 2.235
+ 369 cg lys 47 11.763 -27.709 20.174 0.000 2.235
+ 370 cd lys 47 11.201 -26.623 21.087 0.000 2.235
+ 371 ce lys 47 12.063 -25.356 21.083 0.250 2.235
+ 372 nz lys 47 12.177 -24.814 19.718 -0.300 1.650
+ 373 hz1 lys 47 11.246 -24.816 19.255 0.350 0.600
+ 374 hz2 lys 47 12.836 -25.399 19.163 0.350 0.600
+ 375 hz3 lys 47 12.531 -23.837 19.772 0.350 0.600
+ 376 c lys 47 13.048 -30.241 19.410 0.600 1.870
+ 377 o lys 47 13.496 -30.794 20.402 -0.550 1.550 1.000
+ 378 n thr 48 13.806 -29.696 18.437 -0.400 1.830
+ 379 h thr 48 13.376 -29.238 17.657 0.250 0.800
+ 380 ca thr 48 15.261 -29.736 18.584 0.100 2.265
+ 381 cb thr 48 15.934 -29.284 17.284 0.250 2.265
+ 382 og1 thr 48 15.443 -30.064 16.189 -0.650 1.550
+ 383 hg1 thr 48 15.500 -30.974 16.454 0.400 0.760
+ 384 cg2 thr 48 17.459 -29.384 17.349 0.000 2.165
+ 385 c thr 48 15.797 -28.967 19.784 0.600 1.870
+ 386 o thr 48 15.646 -27.758 19.912 -0.550 1.550 0.000
+ 387 n leu 49 16.433 -29.773 20.656 -0.400 1.830
+ 388 h leu 49 16.496 -30.747 20.439 0.250 0.800
+ 389 ca leu 49 17.089 -29.258 21.860 0.100 2.265
+ 390 cb leu 49 17.374 -30.401 22.833 0.000 2.235
+ 391 cg leu 49 16.136 -31.181 23.255 0.000 2.265
+ 392 cd1 leu 49 16.515 -32.447 24.018 0.000 2.165
+ 393 cd2 leu 49 15.153 -30.303 24.023 0.000 2.165
+ 394 c leu 49 18.395 -28.540 21.592 0.600 1.870
+ 395 o leu 49 18.717 -27.537 22.214 -0.550 1.550 0.000
+ 396 n gly 50 19.131 -29.130 20.631 -0.400 1.830
+ 397 h gly 50 18.788 -29.959 20.187 0.250 0.800
+ 398 ca gly 50 20.449 -28.602 20.287 0.100 2.235
+ 399 c gly 50 20.958 -29.211 18.999 0.600 1.870
+ 400 o gly 50 20.478 -30.247 18.559 -0.550 1.550 0.000
+ 401 n thr 51 21.948 -28.516 18.407 -0.400 1.830
+ 402 h thr 51 22.288 -27.666 18.809 0.250 0.800
+ 403 ca thr 51 22.504 -29.037 17.155 0.100 2.265
+ 404 cb thr 51 22.263 -28.048 16.010 0.250 2.265
+ 405 og1 thr 51 22.816 -26.769 16.339 -0.650 1.550
+ 406 hg1 thr 51 23.732 -26.913 16.536 0.400 0.760
+ 407 cg2 thr 51 20.780 -27.915 15.648 0.000 2.165
+ 408 c thr 51 23.977 -29.404 17.239 0.600 1.870
+ 409 o thr 51 24.667 -29.090 18.202 -0.550 1.550 0.000
+ 410 n gly 52 24.418 -30.074 16.154 -0.400 1.830
+ 411 h gly 52 23.753 -30.349 15.461 0.250 0.800
+ 412 ca gly 52 25.824 -30.445 15.984 0.100 2.235
+ 413 c gly 52 26.218 -30.540 14.519 0.600 1.870
+ 414 o gly 52 25.415 -30.328 13.616 -0.550 1.550 0.000
+ 415 n ser 53 27.511 -30.863 14.320 -0.400 1.830
+ 416 h ser 53 28.104 -31.114 15.085 0.250 0.800
+ 417 ca ser 53 28.015 -30.888 12.945 0.100 2.265
+ 418 cb ser 53 29.558 -30.884 12.929 0.250 2.235
+ 419 og ser 53 30.115 -32.181 13.201 -0.650 1.550
+ 420 hg ser 53 30.343 -32.235 14.124 0.400 0.760
+ 421 c ser 53 27.420 -31.974 12.051 0.600 1.870
+ 422 o ser 53 27.203 -31.777 10.859 -0.550 1.550 0.000
+ 423 n phe 54 27.143 -33.122 12.709 -0.400 1.830
+ 424 h phe 54 27.332 -33.202 13.688 0.250 0.800
+ 425 ca phe 54 26.482 -34.213 12.001 0.100 2.265
+ 426 cb phe 54 27.480 -35.292 11.539 0.000 2.235
+ 427 cg phe 54 28.420 -35.797 12.613 0.000 2.040
+ 428 cd1 phe 54 29.668 -35.160 12.789 0.000 1.990
+ 429 cd2 phe 54 28.055 -36.917 13.389 0.000 1.990
+ 430 ce1 phe 54 30.579 -35.675 13.729 0.000 1.990
+ 431 ce2 phe 54 28.970 -37.438 14.324 0.000 1.990
+ 432 cz phe 54 30.229 -36.822 14.472 0.000 1.990
+ 433 c phe 54 25.274 -34.763 12.734 0.600 1.870
+ 434 o phe 54 25.129 -35.954 12.988 -0.550 1.550 0.000
+ 435 n gly 55 24.392 -33.795 13.034 -0.400 1.830
+ 436 h gly 55 24.597 -32.838 12.822 0.250 0.800
+ 437 ca gly 55 23.086 -34.173 13.553 0.100 2.235
+ 438 c gly 55 22.566 -33.222 14.606 0.600 1.870
+ 439 o gly 55 22.970 -32.068 14.687 -0.550 1.550 0.000
+ 440 n arg 56 21.634 -33.776 15.404 -0.400 1.830
+ 441 h arg 56 21.363 -34.729 15.255 0.250 0.800
+ 442 ca arg 56 20.960 -32.967 16.420 0.100 2.265
+ 443 cb arg 56 19.874 -32.092 15.768 0.000 2.235
+ 444 cg arg 56 18.848 -32.869 14.934 0.000 2.235
+ 445 cd arg 56 17.806 -31.979 14.249 0.100 2.235
+ 446 ne arg 56 18.408 -31.112 13.234 -0.400 1.830
+ 447 he arg 56 19.109 -31.472 12.618 0.300 0.800
+ 448 cz arg 56 17.945 -29.857 13.045 0.500 1.870
+ 449 nh1 arg 56 17.026 -29.335 13.849 -0.450 1.830
+ 450 hh11 arg 56 16.652 -29.855 14.620 0.350 0.600
+ 451 hh12 arg 56 16.700 -28.404 13.684 0.350 0.600
+ 452 nh2 arg 56 18.404 -29.120 12.037 -0.450 1.830
+ 453 hh21 arg 56 18.043 -28.196 11.892 0.350 0.600
+ 454 hh22 arg 56 19.100 -29.481 11.413 0.350 0.600
+ 455 c arg 56 20.377 -33.812 17.540 0.600 1.870
+ 456 o arg 56 19.969 -34.951 17.336 -0.550 1.550 1.000
+ 457 n val 57 20.348 -33.186 18.732 -0.400 1.830
+ 458 h val 57 20.738 -32.270 18.831 0.250 0.800
+ 459 ca val 57 19.602 -33.808 19.825 0.100 2.265
+ 460 cb val 57 20.343 -33.645 21.164 0.000 2.265
+ 461 cg1 val 57 19.689 -34.471 22.271 0.000 2.165
+ 462 cg2 val 57 21.824 -33.998 21.039 0.000 2.165
+ 463 c val 57 18.209 -33.208 19.912 0.600 1.870
+ 464 o val 57 18.049 -31.993 19.896 -0.550 1.550 0.000
+ 465 n met 58 17.209 -34.112 19.985 -0.400 1.830
+ 466 h met 58 17.403 -35.093 19.965 0.250 0.800
+ 467 ca met 58 15.841 -33.602 20.087 0.100 2.265
+ 468 cb met 58 15.026 -33.857 18.820 0.000 2.235
+ 469 cg met 58 15.684 -33.430 17.509 0.060 2.235
+ 470 sd met 58 14.545 -33.511 16.117 -0.120 1.970
+ 471 ce met 58 13.775 -35.090 16.504 0.060 2.165
+ 472 c met 58 15.047 -34.145 21.255 0.600 1.870
+ 473 o met 58 15.303 -35.217 21.785 -0.550 1.550 0.000
+ 474 n leu 59 14.027 -33.342 21.600 -0.400 1.830
+ 475 h leu 59 13.951 -32.456 21.151 0.250 0.800
+ 476 ca leu 59 12.976 -33.815 22.494 0.100 2.265
+ 477 cb leu 59 12.266 -32.621 23.140 0.000 2.235
+ 478 cg leu 59 11.121 -32.953 24.106 0.000 2.265
+ 479 cd1 leu 59 11.548 -33.891 25.233 0.000 2.165
+ 480 cd2 leu 59 10.477 -31.681 24.654 0.000 2.165
+ 481 c leu 59 11.992 -34.686 21.746 0.600 1.870
+ 482 o leu 59 11.394 -34.282 20.757 -0.550 1.550 0.000
+ 483 n val 60 11.872 -35.907 22.281 -0.400 1.830
+ 484 h val 60 12.432 -36.150 23.071 0.250 0.800
+ 485 ca val 60 10.900 -36.851 21.747 0.100 2.265
+ 486 cb val 60 11.614 -38.007 21.030 0.000 2.265
+ 487 cg1 val 60 12.337 -37.496 19.785 0.000 2.165
+ 488 cg2 val 60 12.559 -38.779 21.957 0.000 2.165
+ 489 c val 60 9.994 -37.361 22.851 0.600 1.870
+ 490 o val 60 10.192 -37.075 24.026 -0.550 1.550 0.000
+ 491 n lys 61 8.997 -38.146 22.415 -0.400 1.830
+ 492 h lys 61 8.850 -38.291 21.436 0.250 0.800
+ 493 ca lys 61 8.149 -38.797 23.406 0.100 2.265
+ 494 cb lys 61 6.796 -38.080 23.473 0.000 2.235
+ 495 cg lys 61 5.836 -38.565 24.564 0.000 2.235
+ 496 cd lys 61 4.461 -37.906 24.429 0.000 2.235
+ 497 ce lys 61 3.428 -38.467 25.407 0.250 2.235
+ 498 nz lys 61 2.151 -37.755 25.221 -0.300 1.650
+ 499 hz1 lys 61 1.914 -37.714 24.210 0.350 0.600
+ 500 hz2 lys 61 2.225 -36.787 25.593 0.350 0.600
+ 501 hz3 lys 61 1.393 -38.253 25.727 0.350 0.600
+ 502 c lys 61 7.972 -40.251 23.034 0.600 1.870
+ 503 o lys 61 7.699 -40.578 21.887 -0.550 1.550 1.000
+ 504 n hsd 62 8.130 -41.111 24.055 -0.400 1.830
+ 505 h hsd 62 8.376 -40.783 24.966 0.250 0.800
+ 506 ca hsd 62 7.780 -42.506 23.808 0.100 2.265
+ 507 cb hsd 62 8.456 -43.404 24.850 0.000 2.235
+ 508 cg hsd 62 8.333 -44.855 24.454 0.100 2.040
+ 509 nd1 hsd 62 8.801 -45.354 23.298 -0.400 1.720
+ 510 ce1 hsd 62 8.512 -46.693 23.288 0.300 2.100
+ 511 cd2 hsd 62 7.743 -45.890 25.183 0.100 2.100
+ 512 ne2 hsd 62 7.862 -47.023 24.447 -0.400 1.720
+ 513 he2 hsd 62 7.534 -47.912 24.692 0.300 0.800
+ 514 c hsd 62 6.271 -42.678 23.740 0.600 1.870
+ 515 o hsd 62 5.521 -42.222 24.596 -0.550 1.550 0.000
+ 516 n lys 63 5.879 -43.307 22.616 -0.400 1.830
+ 517 h lys 63 6.590 -43.713 22.041 0.250 0.800
+ 518 ca lys 63 4.491 -43.254 22.140 0.100 2.265
+ 519 cb lys 63 4.360 -44.044 20.835 0.000 2.235
+ 520 cg lys 63 4.604 -43.199 19.583 0.000 2.235
+ 521 cd lys 63 4.639 -44.054 18.316 0.000 2.235
+ 522 ce lys 63 4.537 -43.256 17.008 0.250 2.235
+ 523 nz lys 63 5.616 -42.263 16.899 -0.300 1.650
+ 524 hz1 lys 63 6.542 -42.727 16.796 0.350 0.600
+ 525 hz2 lys 63 5.611 -41.654 17.743 0.350 0.600
+ 526 hz3 lys 63 5.450 -41.663 16.066 0.350 0.600
+ 527 c lys 63 3.387 -43.652 23.105 0.600 1.870
+ 528 o lys 63 2.400 -42.941 23.260 -0.550 1.550 1.000
+ 529 n glu 64 3.588 -44.823 23.738 -0.400 1.830
+ 530 h glu 64 4.433 -45.344 23.614 0.250 0.800
+ 531 ca glu 64 2.528 -45.256 24.644 0.100 2.265
+ 532 cb glu 64 2.142 -46.709 24.361 0.000 2.235
+ 533 cg glu 64 0.725 -47.038 24.839 0.000 2.235
+ 534 cd glu 64 0.364 -48.451 24.430 0.140 1.870
+ 535 oe1 glu 64 -0.258 -48.618 23.383 -0.570 1.660
+ 536 oe2 glu 64 0.706 -49.379 25.161 -0.570 1.660
+ 537 c glu 64 2.834 -45.005 26.108 0.600 1.870
+ 538 o glu 64 2.036 -44.436 26.844 -0.550 1.550 -1.000
+ 539 n ser 65 4.062 -45.414 26.479 -0.400 1.830
+ 540 h ser 65 4.655 -45.897 25.835 0.250 0.800
+ 541 ca ser 65 4.583 -44.956 27.765 0.100 2.265
+ 542 cb ser 65 5.631 -45.935 28.295 0.250 2.235
+ 543 og ser 65 5.077 -47.253 28.345 -0.650 1.550
+ 544 hg ser 65 5.758 -47.827 28.671 0.400 0.760
+ 545 c ser 65 5.168 -43.565 27.630 0.600 1.870
+ 546 o ser 65 6.230 -43.375 27.053 -0.550 1.550 0.000
+ 547 n gly 66 4.397 -42.599 28.165 -0.400 1.830
+ 548 h gly 66 3.619 -42.849 28.741 0.250 0.800
+ 549 ca gly 66 4.611 -41.198 27.798 0.100 2.235
+ 550 c gly 66 5.781 -40.442 28.412 0.600 1.870
+ 551 o gly 66 5.740 -39.228 28.567 -0.550 1.550 0.000
+ 552 n asn 67 6.843 -41.213 28.725 -0.400 1.830
+ 553 h asn 67 6.795 -42.207 28.619 0.250 0.800
+ 554 ca asn 67 8.093 -40.588 29.152 0.100 2.265
+ 555 cb asn 67 9.099 -41.638 29.636 0.000 2.235
+ 556 cg asn 67 8.532 -42.510 30.742 0.550 1.870
+ 557 od1 asn 67 7.763 -42.079 31.592 -0.550 1.550
+ 558 nd2 asn 67 8.958 -43.783 30.675 -0.600 1.830
+ 559 hd21 asn 67 9.586 -44.075 29.952 0.300 0.800
+ 560 hd22 asn 67 8.650 -44.455 31.348 0.300 0.800
+ 561 c asn 67 8.731 -39.793 28.033 0.600 1.870
+ 562 o asn 67 8.695 -40.175 26.870 -0.550 1.550 0.000
+ 563 n his 68 9.312 -38.660 28.455 -0.400 1.830
+ 564 h his 68 9.323 -38.430 29.427 0.250 0.800
+ 565 ca his 68 10.026 -37.847 27.477 0.100 2.265
+ 566 cb his 68 9.755 -36.361 27.712 0.000 2.235
+ 567 cg his 68 8.335 -36.029 27.316 0.100 2.040
+ 568 nd1 his 68 7.250 -36.371 28.037 -0.400 1.720
+ 569 hd1 his 68 7.240 -36.874 28.876 0.300 0.800
+ 570 cd2 his 68 7.918 -35.334 26.178 0.100 2.100
+ 571 ne2 his 68 6.567 -35.258 26.220 -0.400 1.720
+ 572 ce1 his 68 6.154 -35.894 27.364 0.300 2.100
+ 573 c his 68 11.510 -38.133 27.482 0.600 1.870
+ 574 o his 68 12.112 -38.419 28.510 -0.550 1.550 0.000
+ 575 n tyr 69 12.061 -38.062 26.258 -0.400 1.830
+ 576 h tyr 69 11.493 -37.838 25.466 0.250 0.800
+ 577 ca tyr 69 13.477 -38.383 26.096 0.100 2.265
+ 578 cb tyr 69 13.664 -39.780 25.497 0.000 2.235
+ 579 cg tyr 69 13.175 -40.868 26.420 0.000 2.040
+ 580 cd1 tyr 69 11.949 -41.498 26.126 0.000 1.990
+ 581 ce1 tyr 69 11.492 -42.523 26.971 0.000 1.990
+ 582 cd2 tyr 69 13.955 -41.231 27.537 0.000 1.990
+ 583 ce2 tyr 69 13.494 -42.252 28.382 0.000 1.990
+ 584 cz tyr 69 12.268 -42.883 28.090 0.250 2.040
+ 585 oh tyr 69 11.802 -43.880 28.923 -0.650 1.550
+ 586 hh tyr 69 12.456 -44.075 29.582 0.400 0.760
+ 587 c tyr 69 14.205 -37.387 25.220 0.600 1.870
+ 588 o tyr 69 13.619 -36.516 24.591 -0.550 1.550 0.000
+ 589 n ala 70 15.528 -37.602 25.192 -0.400 1.830
+ 590 h ala 70 15.916 -38.294 25.797 0.250 0.800
+ 591 ca ala 70 16.350 -36.977 24.164 0.100 2.265
+ 592 cb ala 70 17.616 -36.395 24.787 0.000 2.165
+ 593 c ala 70 16.750 -38.003 23.123 0.600 1.870
+ 594 o ala 70 16.781 -39.195 23.396 -0.550 1.550 0.000
+ 595 n met 71 17.055 -37.495 21.918 -0.400 1.830
+ 596 h met 71 16.968 -36.514 21.746 0.250 0.800
+ 597 ca met 71 17.464 -38.421 20.863 0.100 2.265
+ 598 cb met 71 16.283 -38.730 19.932 0.000 2.235
+ 599 cg met 71 16.591 -39.803 18.879 0.060 2.235
+ 600 sd met 71 15.271 -40.034 17.676 -0.120 1.970
+ 601 ce met 71 14.065 -40.815 18.754 0.060 2.165
+ 602 c met 71 18.640 -37.881 20.080 0.600 1.870
+ 603 o met 71 18.545 -36.856 19.413 -0.550 1.550 0.000
+ 604 n lys 72 19.757 -38.625 20.189 -0.400 1.830
+ 605 h lys 72 19.783 -39.476 20.716 0.250 0.800
+ 606 ca lys 72 20.911 -38.170 19.423 0.100 2.265
+ 607 cb lys 72 22.195 -38.388 20.223 0.000 2.235
+ 608 cg lys 72 23.262 -37.364 19.843 0.000 2.235
+ 609 cd lys 72 24.539 -37.483 20.673 0.000 2.235
+ 610 ce lys 72 25.438 -36.283 20.399 0.250 2.235
+ 611 nz lys 72 26.759 -36.444 21.016 -0.300 1.650
+ 612 hz1 lys 72 27.281 -37.227 20.567 0.350 0.600
+ 613 hz2 lys 72 26.679 -36.638 22.037 0.350 0.600
+ 614 hz3 lys 72 27.309 -35.563 20.917 0.350 0.600
+ 615 c lys 72 20.982 -38.783 18.039 0.600 1.870
+ 616 o lys 72 21.356 -39.936 17.866 -0.550 1.550 1.000
+ 617 n ile 73 20.570 -37.942 17.070 -0.400 1.830
+ 618 h ile 73 20.314 -37.006 17.316 0.250 0.800
+ 619 ca ile 73 20.513 -38.389 15.677 0.100 2.265
+ 620 cb ile 73 19.281 -37.779 14.989 0.000 2.265
+ 621 cg2 ile 73 19.080 -38.380 13.592 0.000 2.165
+ 622 cg1 ile 73 18.029 -37.975 15.847 0.000 2.235
+ 623 cd1 ile 73 16.814 -37.217 15.314 0.000 2.165
+ 624 c ile 73 21.781 -38.019 14.929 0.600 1.870
+ 625 o ile 73 22.156 -36.856 14.858 -0.550 1.550 0.000
+ 626 n leu 74 22.428 -39.068 14.386 -0.400 1.830
+ 627 h leu 74 22.049 -39.989 14.470 0.250 0.800
+ 628 ca leu 74 23.686 -38.823 13.680 0.100 2.265
+ 629 cb leu 74 24.892 -39.467 14.383 0.000 2.235
+ 630 cg leu 74 25.109 -39.114 15.861 0.000 2.265
+ 631 cd1 leu 74 24.346 -40.037 16.812 0.000 2.165
+ 632 cd2 leu 74 26.589 -39.128 16.229 0.000 2.165
+ 633 c leu 74 23.628 -39.302 12.245 0.600 1.870
+ 634 o leu 74 23.305 -40.451 11.975 -0.550 1.550 0.000
+ 635 n asp 75 23.951 -38.371 11.326 -0.400 1.830
+ 636 h asp 75 24.258 -37.459 11.603 0.250 0.800
+ 637 ca asp 75 23.909 -38.772 9.918 0.100 2.265
+ 638 cb asp 75 23.741 -37.539 9.018 0.000 2.235
+ 639 cg asp 75 23.485 -37.942 7.573 0.140 1.870
+ 640 od1 asp 75 24.451 -38.188 6.853 -0.570 1.660
+ 641 od2 asp 75 22.325 -38.007 7.174 -0.570 1.660
+ 642 c asp 75 25.112 -39.606 9.510 0.600 1.870
+ 643 o asp 75 26.240 -39.130 9.476 -0.550 1.550 -1.000
+ 644 n lys 76 24.799 -40.878 9.190 -0.400 1.830
+ 645 h lys 76 23.840 -41.154 9.252 0.250 0.800
+ 646 ca lys 76 25.833 -41.859 8.833 0.100 2.265
+ 647 cb lys 76 25.204 -43.168 8.353 0.000 2.235
+ 648 cg lys 76 24.675 -44.072 9.463 0.000 2.235
+ 649 cd lys 76 24.098 -45.347 8.865 0.000 2.235
+ 650 ce lys 76 23.776 -46.442 9.876 0.250 2.235
+ 651 nz lys 76 23.271 -47.606 9.137 -0.300 1.650
+ 652 hz1 lys 76 23.853 -47.749 8.285 0.350 0.600
+ 653 hz2 lys 76 22.284 -47.431 8.859 0.350 0.600
+ 654 hz3 lys 76 23.310 -48.454 9.738 0.350 0.600
+ 655 c lys 76 26.850 -41.418 7.794 0.600 1.870
+ 656 o lys 76 28.054 -41.475 8.013 -0.550 1.550 1.000
+ 657 n gln 77 26.298 -40.966 6.649 -0.400 1.830
+ 658 h gln 77 25.301 -40.926 6.569 0.250 0.800
+ 659 ca gln 77 27.158 -40.516 5.549 0.100 2.265
+ 660 cb gln 77 26.315 -40.222 4.303 0.000 2.235
+ 661 cg gln 77 25.556 -41.439 3.762 0.000 2.235
+ 662 cd gln 77 24.694 -41.039 2.576 0.550 1.870
+ 663 oe1 gln 77 23.490 -41.265 2.543 -0.550 1.550
+ 664 ne2 gln 77 25.369 -40.434 1.583 -0.600 1.830
+ 665 he21 gln 77 24.881 -40.116 0.771 0.300 0.800
+ 666 he22 gln 77 26.357 -40.287 1.632 0.300 0.800
+ 667 c gln 77 28.045 -39.321 5.875 0.600 1.870
+ 668 o gln 77 29.117 -39.135 5.312 -0.550 1.550 0.000
+ 669 n lys 78 27.541 -38.532 6.842 -0.400 1.830
+ 670 h lys 78 26.671 -38.764 7.281 0.250 0.800
+ 671 ca lys 78 28.300 -37.377 7.309 0.100 2.265
+ 672 cb lys 78 27.316 -36.348 7.857 0.000 2.235
+ 673 cg lys 78 27.597 -34.916 7.416 0.000 2.235
+ 674 cd lys 78 26.530 -33.951 7.935 0.000 2.235
+ 675 ce lys 78 26.761 -32.510 7.475 0.250 2.235
+ 676 nz lys 78 28.031 -32.015 8.026 -0.300 1.650
+ 677 hz1 lys 78 28.797 -32.661 7.748 0.350 0.600
+ 678 hz2 lys 78 27.963 -31.973 9.064 0.350 0.600
+ 679 hz3 lys 78 28.229 -31.065 7.654 0.350 0.600
+ 680 c lys 78 29.398 -37.698 8.316 0.600 1.870
+ 681 o lys 78 30.387 -36.985 8.423 -0.550 1.550 1.000
+ 682 n val 79 29.191 -38.826 9.031 -0.400 1.830
+ 683 h val 79 28.366 -39.370 8.873 0.250 0.800
+ 684 ca val 79 30.230 -39.305 9.948 0.100 2.265
+ 685 cb val 79 29.661 -40.391 10.877 0.000 2.265
+ 686 cg1 val 79 30.695 -40.838 11.907 0.000 2.165
+ 687 cg2 val 79 28.373 -39.959 11.573 0.000 2.165
+ 688 c val 79 31.443 -39.848 9.202 0.600 1.870
+ 689 o val 79 32.597 -39.566 9.510 -0.550 1.550 0.000
+ 690 n val 80 31.090 -40.656 8.182 -0.400 1.830
+ 691 h val 80 30.118 -40.787 7.987 0.250 0.800
+ 692 ca val 80 32.128 -41.315 7.392 0.100 2.265
+ 693 cb val 80 31.559 -42.530 6.639 0.000 2.265
+ 694 cg1 val 80 32.658 -43.393 6.007 0.000 2.165
+ 695 cg2 val 80 30.699 -43.394 7.562 0.000 2.165
+ 696 c val 80 32.877 -40.384 6.451 0.600 1.870
+ 697 o val 80 34.055 -40.591 6.181 -0.550 1.550 0.000
+ 698 n lys 81 32.158 -39.329 5.991 -0.400 1.830
+ 699 h lys 81 31.183 -39.246 6.203 0.250 0.800
+ 700 ca lys 81 32.809 -38.354 5.107 0.100 2.265
+ 701 cb lys 81 31.889 -37.161 4.839 0.000 2.235
+ 702 cg lys 81 32.387 -36.360 3.635 0.000 2.235
+ 703 cd lys 81 32.462 -37.280 2.415 0.000 2.235
+ 704 ce lys 81 33.100 -36.643 1.186 0.250 2.235
+ 705 nz lys 81 32.878 -37.540 0.045 -0.300 1.650
+ 706 hz1 lys 81 31.952 -37.999 0.164 0.350 0.600
+ 707 hz2 lys 81 33.623 -38.264 -0.005 0.350 0.600
+ 708 hz3 lys 81 32.877 -36.980 -0.830 0.350 0.600
+ 709 c lys 81 34.163 -37.855 5.581 0.600 1.870
+ 710 o lys 81 35.161 -37.880 4.870 -0.550 1.550 1.000
+ 711 n leu 82 34.120 -37.429 6.853 -0.400 1.830
+ 712 h leu 82 33.250 -37.441 7.351 0.250 0.800
+ 713 ca leu 82 35.357 -37.008 7.494 0.100 2.265
+ 714 cb leu 82 35.404 -35.489 7.625 0.000 2.235
+ 715 cg leu 82 36.280 -34.873 6.535 0.000 2.265
+ 716 cd1 leu 82 36.151 -33.351 6.480 0.000 2.165
+ 717 cd2 leu 82 37.738 -35.321 6.668 0.000 2.165
+ 718 c leu 82 35.493 -37.672 8.831 0.600 1.870
+ 719 o leu 82 34.762 -37.367 9.764 -0.550 1.550 0.000
+ 720 n lys 83 36.447 -38.627 8.844 -0.400 1.830
+ 721 h lys 83 36.970 -38.774 8.004 0.250 0.800
+ 722 ca lys 83 36.555 -39.614 9.921 0.100 2.265
+ 723 cb lys 83 37.913 -40.316 9.882 0.000 2.235
+ 724 cg lys 83 37.814 -41.724 10.475 0.000 2.235
+ 725 cd lys 83 39.086 -42.175 11.193 0.000 2.235
+ 726 ce lys 83 39.318 -41.342 12.456 0.250 2.235
+ 727 nz lys 83 40.470 -41.857 13.206 -0.300 1.650
+ 728 hz1 lys 83 41.334 -41.704 12.648 0.350 0.600
+ 729 hz2 lys 83 40.345 -42.874 13.384 0.350 0.600
+ 730 hz3 lys 83 40.539 -41.347 14.111 0.350 0.600
+ 731 c lys 83 36.237 -39.187 11.349 0.600 1.870
+ 732 o lys 83 37.085 -38.777 12.132 -0.550 1.550 1.000
+ 733 n gln 84 34.941 -39.365 11.643 -0.400 1.830
+ 734 h gln 84 34.311 -39.614 10.906 0.250 0.800
+ 735 ca gln 84 34.465 -39.235 13.018 0.100 2.265
+ 736 cb gln 84 33.393 -38.148 13.095 0.000 2.235
+ 737 cg gln 84 33.927 -36.712 13.147 0.000 2.235
+ 738 cd gln 84 34.407 -36.393 14.550 0.550 1.870
+ 739 oe1 gln 84 35.325 -37.009 15.078 -0.550 1.550
+ 740 ne2 gln 84 33.718 -35.398 15.142 -0.600 1.830
+ 741 he21 gln 84 33.915 -35.144 16.089 0.300 0.800
+ 742 he22 gln 84 32.998 -34.891 14.666 0.300 0.800
+ 743 c gln 84 33.931 -40.544 13.562 0.600 1.870
+ 744 o gln 84 33.348 -40.602 14.639 -0.550 1.550 0.000
+ 745 n ile 85 34.149 -41.602 12.754 -0.400 1.830
+ 746 h ile 85 34.719 -41.500 11.938 0.250 0.800
+ 747 ca ile 85 33.535 -42.895 13.053 0.100 2.265
+ 748 cb ile 85 33.699 -43.829 11.837 0.000 2.265
+ 749 cg2 ile 85 35.180 -44.126 11.563 0.000 2.165
+ 750 cg1 ile 85 32.901 -45.127 11.970 0.000 2.235
+ 751 cd1 ile 85 33.111 -46.053 10.773 0.000 2.165
+ 752 c ile 85 33.975 -43.530 14.368 0.600 1.870
+ 753 o ile 85 33.206 -44.191 15.051 -0.550 1.550 0.000
+ 754 n glu 86 35.247 -43.248 14.717 -0.400 1.830
+ 755 h glu 86 35.812 -42.676 14.124 0.250 0.800
+ 756 ca glu 86 35.755 -43.766 15.986 0.100 2.265
+ 757 cb glu 86 37.281 -43.649 16.056 0.000 2.235
+ 758 cg glu 86 38.034 -44.146 14.809 0.000 2.235
+ 759 cd glu 86 37.978 -45.654 14.583 0.140 1.870
+ 760 oe1 glu 86 37.271 -46.364 15.298 -0.570 1.660
+ 761 oe2 glu 86 38.662 -46.115 13.671 -0.570 1.660
+ 762 c glu 86 35.121 -43.122 17.202 0.600 1.870
+ 763 o glu 86 34.879 -43.760 18.216 -0.550 1.550 -1.000
+ 764 n his 87 34.842 -41.815 17.030 -0.400 1.830
+ 765 h his 87 35.014 -41.379 16.146 0.250 0.800
+ 766 ca his 87 34.188 -41.071 18.107 0.100 2.265
+ 767 cb his 87 34.472 -39.577 17.951 0.000 2.235
+ 768 cg his 87 35.932 -39.317 18.254 0.100 2.040
+ 769 nd1 his 87 36.444 -39.355 19.499 -0.400 1.720
+ 770 hd1 his 87 35.948 -39.530 20.324 0.300 0.800
+ 771 cd2 his 87 36.958 -39.017 17.357 0.100 2.100
+ 772 ne2 his 87 38.099 -38.872 18.076 -0.400 1.720
+ 773 ce1 his 87 37.784 -39.081 19.395 0.300 2.100
+ 774 c his 87 32.698 -41.339 18.253 0.600 1.870
+ 775 o his 87 32.130 -41.206 19.329 -0.550 1.550 0.000
+ 776 n thr 88 32.094 -41.760 17.124 -0.400 1.830
+ 777 h thr 88 32.605 -41.844 16.268 0.250 0.800
+ 778 ca thr 88 30.689 -42.158 17.192 0.100 2.265
+ 779 cb thr 88 30.085 -42.162 15.783 0.250 2.265
+ 780 og1 thr 88 30.285 -40.879 15.182 -0.650 1.550
+ 781 hg1 thr 88 29.885 -40.244 15.761 0.400 0.760
+ 782 cg2 thr 88 28.596 -42.523 15.772 0.000 2.165
+ 783 c thr 88 30.480 -43.492 17.896 0.600 1.870
+ 784 o thr 88 29.592 -43.653 18.726 -0.550 1.550 0.000
+ 785 n leu 89 31.378 -44.435 17.547 -0.400 1.830
+ 786 h leu 89 32.080 -44.232 16.862 0.250 0.800
+ 787 ca leu 89 31.344 -45.734 18.221 0.100 2.265
+ 788 cb leu 89 32.194 -46.753 17.456 0.000 2.235
+ 789 cg leu 89 31.671 -47.031 16.042 0.000 2.265
+ 790 cd1 leu 89 32.678 -47.821 15.206 0.000 2.165
+ 791 cd2 leu 89 30.292 -47.695 16.050 0.000 2.165
+ 792 c leu 89 31.737 -45.688 19.688 0.600 1.870
+ 793 o leu 89 31.195 -46.412 20.514 -0.550 1.550 0.000
+ 794 n asn 90 32.687 -44.771 19.977 -0.400 1.830
+ 795 h asn 90 33.090 -44.225 19.242 0.250 0.800
+ 796 ca asn 90 33.091 -44.564 21.370 0.100 2.265
+ 797 cb asn 90 34.358 -43.713 21.471 0.000 2.235
+ 798 cg asn 90 35.578 -44.610 21.483 0.550 1.870
+ 799 od1 asn 90 35.709 -45.509 22.306 -0.550 1.550
+ 800 nd2 asn 90 36.477 -44.315 20.533 -0.600 1.830
+ 801 hd21 asn 90 36.291 -43.583 19.878 0.300 0.800
+ 802 hd22 asn 90 37.332 -44.827 20.461 0.300 0.800
+ 803 c asn 90 32.024 -43.968 22.261 0.600 1.870
+ 804 o asn 90 31.885 -44.359 23.412 -0.550 1.550 0.000
+ 805 n glu 91 31.260 -43.020 21.679 -0.400 1.830
+ 806 h glu 91 31.412 -42.757 20.724 0.250 0.800
+ 807 ca glu 91 30.230 -42.375 22.496 0.100 2.265
+ 808 cb glu 91 29.605 -41.198 21.745 0.000 2.235
+ 809 cg glu 91 28.669 -40.373 22.634 0.000 2.235
+ 810 cd glu 91 28.273 -39.076 21.963 0.140 1.870
+ 811 oe1 glu 91 28.004 -39.075 20.764 -0.570 1.660
+ 812 oe2 glu 91 28.233 -38.064 22.655 -0.570 1.660
+ 813 c glu 91 29.172 -43.322 23.036 0.600 1.870
+ 814 o glu 91 28.807 -43.273 24.205 -0.550 1.550 -1.000
+ 815 n lys 92 28.742 -44.230 22.136 -0.400 1.830
+ 816 h lys 92 29.076 -44.218 21.191 0.250 0.800
+ 817 ca lys 92 27.820 -45.269 22.593 0.100 2.265
+ 818 cb lys 92 27.295 -46.073 21.405 0.000 2.235
+ 819 cg lys 92 26.034 -46.872 21.744 0.000 2.235
+ 820 cd lys 92 25.647 -47.830 20.621 0.000 2.235
+ 821 ce lys 92 26.604 -49.016 20.493 0.250 2.235
+ 822 nz lys 92 26.320 -49.995 21.553 -0.300 1.650
+ 823 hz1 lys 92 25.409 -50.457 21.353 0.350 0.600
+ 824 hz2 lys 92 26.269 -49.517 22.472 0.350 0.600
+ 825 hz3 lys 92 27.065 -50.721 21.570 0.350 0.600
+ 826 c lys 92 28.424 -46.202 23.628 0.600 1.870
+ 827 o lys 92 27.818 -46.521 24.642 -0.550 1.550 1.000
+ 828 n arg 93 29.672 -46.602 23.317 -0.400 1.830
+ 829 h arg 93 30.104 -46.248 22.487 0.250 0.800
+ 830 ca arg 93 30.388 -47.565 24.151 0.100 2.265
+ 831 cb arg 93 31.641 -48.005 23.386 0.000 2.235
+ 832 cg arg 93 32.368 -49.247 23.903 0.000 2.235
+ 833 cd arg 93 33.494 -49.662 22.949 0.100 2.235
+ 834 ne arg 93 34.360 -50.688 23.533 -0.400 1.830
+ 835 he arg 93 35.055 -50.418 24.197 0.300 0.800
+ 836 cz arg 93 34.234 -51.996 23.229 0.500 1.870
+ 837 nh1 arg 93 33.291 -52.430 22.394 -0.450 1.830
+ 838 hh11 arg 93 32.665 -51.784 21.959 0.350 0.600
+ 839 hh12 arg 93 33.207 -53.408 22.204 0.350 0.600
+ 840 nh2 arg 93 35.067 -52.872 23.780 -0.450 1.830
+ 841 hh21 arg 93 34.965 -53.848 23.592 0.350 0.600
+ 842 hh22 arg 93 35.790 -52.558 24.395 0.350 0.600
+ 843 c arg 93 30.691 -47.108 25.574 0.600 1.870
+ 844 o arg 93 30.745 -47.912 26.495 -0.550 1.550 1.000
+ 845 n ile 94 30.860 -45.778 25.719 -0.400 1.830
+ 846 h ile 94 30.731 -45.167 24.939 0.250 0.800
+ 847 ca ile 94 31.094 -45.248 27.064 0.100 2.265
+ 848 cb ile 94 31.916 -43.946 27.004 0.000 2.265
+ 849 cg2 ile 94 32.194 -43.408 28.415 0.000 2.165
+ 850 cg1 ile 94 33.239 -44.160 26.261 0.000 2.235
+ 851 cd1 ile 94 33.993 -42.853 25.998 0.000 2.165
+ 852 c ile 94 29.804 -45.040 27.838 0.600 1.870
+ 853 o ile 94 29.687 -45.406 29.001 -0.550 1.550 0.000
+ 854 n leu 95 28.834 -44.438 27.124 -0.400 1.830
+ 855 h leu 95 28.980 -44.222 26.158 0.250 0.800
+ 856 ca leu 95 27.595 -44.046 27.794 0.100 2.265
+ 857 cb leu 95 26.787 -43.124 26.879 0.000 2.235
+ 858 cg leu 95 25.842 -42.194 27.643 0.000 2.265
+ 859 cd1 leu 95 26.604 -41.354 28.668 0.000 2.165
+ 860 cd2 leu 95 25.009 -41.315 26.710 0.000 2.165
+ 861 c leu 95 26.753 -45.187 28.349 0.600 1.870
+ 862 o leu 95 26.143 -45.073 29.404 -0.550 1.550 0.000
+ 863 n gln 96 26.784 -46.312 27.605 -0.400 1.830
+ 864 h gln 96 27.297 -46.337 26.745 0.250 0.800
+ 865 ca gln 96 26.106 -47.492 28.148 0.100 2.265
+ 866 cb gln 96 25.486 -48.332 27.017 0.000 2.235
+ 867 cg gln 96 26.441 -48.972 25.996 0.000 2.235
+ 868 cd gln 96 27.122 -50.206 26.551 0.550 1.870
+ 869 oe1 gln 96 26.504 -51.241 26.774 -0.550 1.550
+ 870 ne2 gln 96 28.443 -50.058 26.732 -0.600 1.830
+ 871 he21 gln 96 28.996 -50.824 27.060 0.300 0.800
+ 872 he22 gln 96 28.895 -49.182 26.555 0.300 0.800
+ 873 c gln 96 26.915 -48.340 29.124 0.600 1.870
+ 874 o gln 96 26.398 -49.257 29.751 -0.550 1.550 0.000
+ 875 n ala 97 28.213 -47.992 29.223 -0.400 1.830
+ 876 h ala 97 28.581 -47.203 28.732 0.250 0.800
+ 877 ca ala 97 29.071 -48.752 30.129 0.100 2.265
+ 878 cb ala 97 30.447 -48.982 29.504 0.000 2.165
+ 879 c ala 97 29.255 -48.134 31.500 0.600 1.870
+ 880 o ala 97 29.622 -48.806 32.456 -0.550 1.550 0.000
+ 881 n val 98 28.982 -46.816 31.548 -0.400 1.830
+ 882 h val 98 28.629 -46.341 30.743 0.250 0.800
+ 883 ca val 98 29.140 -46.132 32.827 0.100 2.265
+ 884 cb val 98 29.692 -44.714 32.638 0.000 2.265
+ 885 cg1 val 98 31.118 -44.756 32.086 0.000 2.165
+ 886 cg2 val 98 28.759 -43.836 31.795 0.000 2.165
+ 887 c val 98 27.878 -46.105 33.668 0.600 1.870
+ 888 o val 98 26.759 -46.202 33.180 -0.550 1.550 0.000
+ 889 n asn 99 28.142 -45.954 34.976 -0.400 1.830
+ 890 h asn 99 29.086 -45.980 35.295 0.250 0.800
+ 891 ca asn 99 27.059 -45.759 35.931 0.100 2.265
+ 892 cb asn 99 26.652 -47.094 36.572 0.000 2.235
+ 893 cg asn 99 25.365 -46.929 37.360 0.550 1.870
+ 894 od1 asn 99 25.349 -46.446 38.486 -0.550 1.550
+ 895 nd2 asn 99 24.275 -47.352 36.700 -0.600 1.830
+ 896 hd21 asn 99 24.349 -47.747 35.784 0.300 0.800
+ 897 hd22 asn 99 23.377 -47.266 37.132 0.300 0.800
+ 898 c asn 99 27.451 -44.738 36.983 0.600 1.870
+ 899 o asn 99 28.152 -45.034 37.946 -0.550 1.550 0.000
+ 900 n phe 100 26.944 -43.519 36.743 -0.400 1.830
+ 901 h phe 100 26.434 -43.352 35.899 0.250 0.800
+ 902 ca phe 100 27.192 -42.436 37.688 0.100 2.265
+ 903 cb phe 100 28.528 -41.753 37.347 0.000 2.235
+ 904 cg phe 100 29.141 -41.106 38.568 0.000 2.040
+ 905 cd1 phe 100 29.689 -41.931 39.576 0.000 1.990
+ 906 cd2 phe 100 29.159 -39.699 38.684 0.000 1.990
+ 907 ce1 phe 100 30.264 -41.341 40.718 0.000 1.990
+ 908 ce2 phe 100 29.735 -39.109 39.827 0.000 1.990
+ 909 cz phe 100 30.282 -39.935 40.832 0.000 1.990
+ 910 c phe 100 26.023 -41.463 37.681 0.600 1.870
+ 911 o phe 100 25.519 -41.094 36.626 -0.550 1.550 0.000
+ 912 n pro 101 25.576 -41.070 38.906 -0.250 1.830
+ 913 cd pro 101 26.108 -41.450 40.215 0.100 2.235
+ 914 ca pro 101 24.390 -40.204 39.016 0.100 2.265
+ 915 cb pro 101 24.152 -40.138 40.527 0.000 2.235
+ 916 cg pro 101 25.511 -40.420 41.162 0.000 2.235
+ 917 c pro 101 24.502 -38.827 38.376 0.600 1.870
+ 918 o pro 101 23.498 -38.170 38.131 -0.550 1.550 0.000
+ 919 n phe 102 25.761 -38.424 38.106 -0.400 1.830
+ 920 h phe 102 26.549 -38.988 38.353 0.250 0.800
+ 921 ca phe 102 25.926 -37.144 37.423 0.100 2.265
+ 922 cb phe 102 26.896 -36.228 38.182 0.000 2.235
+ 923 cg phe 102 26.552 -36.175 39.657 0.000 2.040
+ 924 cd1 phe 102 25.241 -35.850 40.079 0.000 1.990
+ 925 cd2 phe 102 27.566 -36.463 40.596 0.000 1.990
+ 926 ce1 phe 102 24.934 -35.851 41.454 0.000 1.990
+ 927 ce2 phe 102 27.262 -36.460 41.971 0.000 1.990
+ 928 cz phe 102 25.945 -36.166 42.385 0.000 1.990
+ 929 c phe 102 26.308 -37.260 35.958 0.600 1.870
+ 930 o phe 102 26.941 -36.378 35.392 -0.550 1.550 0.000
+ 931 n leu 103 25.880 -38.403 35.378 -0.400 1.830
+ 932 h leu 103 25.408 -39.090 35.932 0.250 0.800
+ 933 ca leu 103 26.049 -38.625 33.942 0.100 2.265
+ 934 cb leu 103 27.066 -39.742 33.681 0.000 2.235
+ 935 cg leu 103 28.501 -39.401 34.091 0.000 2.265
+ 936 cd1 leu 103 29.456 -40.578 33.890 0.000 2.165
+ 937 cd2 leu 103 29.006 -38.156 33.368 0.000 2.165
+ 938 c leu 103 24.725 -38.992 33.300 0.600 1.870
+ 939 o leu 103 23.830 -39.519 33.949 -0.550 1.550 0.000
+ 940 n val 104 24.637 -38.691 31.989 -0.400 1.830
+ 941 h val 104 25.422 -38.302 31.507 0.250 0.800
+ 942 ca val 104 23.378 -38.990 31.301 0.100 2.265
+ 943 cb val 104 23.258 -38.175 29.999 0.000 2.265
+ 944 cg1 val 104 21.840 -38.231 29.432 0.000 2.165
+ 945 cg2 val 104 23.677 -36.719 30.194 0.000 2.165
+ 946 c val 104 23.199 -40.479 31.033 0.600 1.870
+ 947 o val 104 24.099 -41.153 30.551 -0.550 1.550 0.000
+ 948 n lys 105 21.995 -40.967 31.389 -0.400 1.830
+ 949 h lys 105 21.282 -40.356 31.736 0.250 0.800
+ 950 ca lys 105 21.735 -42.392 31.178 0.100 2.265
+ 951 cb lys 105 20.761 -42.893 32.242 0.000 2.235
+ 952 cg lys 105 21.338 -42.856 33.661 0.000 2.235
+ 953 cd lys 105 20.250 -42.605 34.709 0.000 2.235
+ 954 ce lys 105 19.106 -43.623 34.687 0.250 2.235
+ 955 nz lys 105 17.968 -43.076 35.442 -0.300 1.650
+ 956 hz1 lys 105 17.657 -42.199 34.976 0.350 0.600
+ 957 hz2 lys 105 18.257 -42.864 36.418 0.350 0.600
+ 958 hz3 lys 105 17.181 -43.756 35.444 0.350 0.600
+ 959 c lys 105 21.210 -42.703 29.788 0.600 1.870
+ 960 o lys 105 20.342 -42.017 29.262 -0.550 1.550 1.000
+ 961 n leu 106 21.799 -43.780 29.228 -0.400 1.830
+ 962 h leu 106 22.463 -44.311 29.754 0.250 0.800
+ 963 ca leu 106 21.371 -44.242 27.909 0.100 2.265
+ 964 cb leu 106 22.554 -44.811 27.119 0.000 2.235
+ 965 cg leu 106 22.747 -44.229 25.712 0.000 2.265
+ 966 cd1 leu 106 23.859 -44.965 24.960 0.000 2.165
+ 967 cd2 leu 106 21.458 -44.178 24.889 0.000 2.165
+ 968 c leu 106 20.279 -45.286 28.003 0.600 1.870
+ 969 o leu 106 20.465 -46.369 28.546 -0.550 1.550 0.000
+ 970 n glu 107 19.127 -44.894 27.438 -0.400 1.830
+ 971 h glu 107 19.073 -44.017 26.961 0.250 0.800
+ 972 ca glu 107 17.991 -45.808 27.483 0.100 2.265
+ 973 cb glu 107 16.691 -45.028 27.698 0.000 2.235
+ 974 cg glu 107 16.723 -44.024 28.861 0.000 2.235
+ 975 cd glu 107 16.940 -44.725 30.191 0.140 1.870
+ 976 oe1 glu 107 15.982 -45.280 30.729 -0.570 1.660
+ 977 oe2 glu 107 18.065 -44.708 30.686 -0.570 1.660
+ 978 c glu 107 17.887 -46.695 26.258 0.600 1.870
+ 979 o glu 107 17.674 -47.898 26.348 -0.550 1.550 -1.000
+ 980 n phe 108 18.048 -46.030 25.098 -0.400 1.830
+ 981 h phe 108 18.223 -45.047 25.099 0.250 0.800
+ 982 ca phe 108 17.867 -46.746 23.839 0.100 2.265
+ 983 cb phe 108 16.501 -46.425 23.216 0.000 2.235
+ 984 cg phe 108 15.356 -46.641 24.181 0.000 2.040
+ 985 cd1 phe 108 15.061 -47.941 24.649 0.000 1.990
+ 986 cd2 phe 108 14.598 -45.526 24.599 0.000 1.990
+ 987 ce1 phe 108 14.004 -48.123 25.562 0.000 1.990
+ 988 ce2 phe 108 13.538 -45.705 25.509 0.000 1.990
+ 989 cz phe 108 13.261 -47.002 25.989 0.000 1.990
+ 990 c phe 108 18.953 -46.425 22.833 0.600 1.870
+ 991 o phe 108 19.196 -45.274 22.503 -0.550 1.550 0.000
+ 992 n ser 109 19.582 -47.500 22.337 -0.400 1.830
+ 993 h ser 109 19.392 -48.418 22.684 0.250 0.800
+ 994 ca ser 109 20.540 -47.290 21.256 0.100 2.265
+ 995 cb ser 109 21.961 -47.582 21.748 0.250 2.235
+ 996 og ser 109 22.041 -48.903 22.305 -0.650 1.550
+ 997 hg ser 109 21.915 -49.515 21.589 0.400 0.760
+ 998 c ser 109 20.190 -48.143 20.058 0.600 1.870
+ 999 o ser 109 19.994 -49.344 20.190 -0.550 1.550 0.000
+ 1000 n phe 110 20.105 -47.466 18.893 -0.400 1.830
+ 1001 h phe 110 20.252 -46.476 18.859 0.250 0.800
+ 1002 ca phe 110 19.727 -48.195 17.681 0.100 2.265
+ 1003 cb phe 110 18.218 -48.523 17.667 0.000 2.235
+ 1004 cg phe 110 17.331 -47.297 17.596 0.000 2.040
+ 1005 cd1 phe 110 16.774 -46.928 16.351 0.000 1.990
+ 1006 cd2 phe 110 17.055 -46.556 18.767 0.000 1.990
+ 1007 ce1 phe 110 15.926 -45.806 16.278 0.000 1.990
+ 1008 ce2 phe 110 16.203 -45.436 18.693 0.000 1.990
+ 1009 cz phe 110 15.647 -45.072 17.450 0.000 1.990
+ 1010 c phe 110 20.169 -47.517 16.396 0.600 1.870
+ 1011 o phe 110 20.678 -46.404 16.396 -0.550 1.550 0.000
+ 1012 n lys 111 19.940 -48.250 15.290 -0.400 1.830
+ 1013 h lys 111 19.584 -49.182 15.360 0.250 0.800
+ 1014 ca lys 111 20.285 -47.689 13.984 0.100 2.265
+ 1015 cb lys 111 21.696 -48.140 13.577 0.000 2.235
+ 1016 cg lys 111 21.819 -49.659 13.422 0.000 2.235
+ 1017 cd lys 111 23.261 -50.162 13.402 0.000 2.235
+ 1018 ce lys 111 23.308 -51.686 13.276 0.250 2.235
+ 1019 nz lys 111 24.668 -52.179 13.528 -0.300 1.650
+ 1020 hz1 lys 111 25.350 -51.641 12.956 0.350 0.600
+ 1021 hz2 lys 111 24.725 -53.187 13.281 0.350 0.600
+ 1022 hz3 lys 111 24.897 -52.061 14.538 0.350 0.600
+ 1023 c lys 111 19.264 -48.035 12.913 0.600 1.870
+ 1024 o lys 111 18.539 -49.018 13.014 -0.550 1.550 1.000
+ 1025 n asp 112 19.266 -47.183 11.870 -0.400 1.830
+ 1026 h asp 112 19.801 -46.338 11.908 0.250 0.800
+ 1027 ca asp 112 18.496 -47.523 10.672 0.100 2.265
+ 1028 cb asp 112 17.100 -46.852 10.687 0.000 2.235
+ 1029 cg asp 112 17.104 -45.331 10.784 0.140 1.870
+ 1030 od1 asp 112 18.082 -44.690 10.407 -0.570 1.660
+ 1031 od2 asp 112 16.101 -44.787 11.239 -0.570 1.660
+ 1032 c asp 112 19.299 -47.308 9.396 0.600 1.870
+ 1033 o asp 112 20.525 -47.331 9.425 -0.550 1.550 -1.000
+ 1034 n asn 113 18.578 -47.106 8.271 -0.400 1.830
+ 1035 h asn 113 17.577 -47.084 8.267 0.250 0.800
+ 1036 ca asn 113 19.301 -46.956 7.004 0.100 2.265
+ 1037 cb asn 113 18.341 -47.028 5.814 0.000 2.235
+ 1038 cg asn 113 17.485 -48.282 5.866 0.550 1.870
+ 1039 od1 asn 113 16.295 -48.234 6.152 -0.550 1.550
+ 1040 nd2 asn 113 18.146 -49.416 5.573 -0.600 1.830
+ 1041 hd21 asn 113 19.122 -49.409 5.359 0.300 0.800
+ 1042 hd22 asn 113 17.658 -50.289 5.574 0.300 0.800
+ 1043 c asn 113 20.166 -45.709 6.883 0.600 1.870
+ 1044 o asn 113 21.137 -45.688 6.137 -0.550 1.550 0.000
+ 1045 n ser 114 19.768 -44.674 7.648 -0.400 1.830
+ 1046 h ser 114 18.981 -44.761 8.260 0.250 0.800
+ 1047 ca ser 114 20.470 -43.400 7.506 0.100 2.265
+ 1048 cb ser 114 19.525 -42.324 6.978 0.250 2.235
+ 1049 og ser 114 19.110 -42.646 5.652 -0.650 1.550
+ 1050 hg ser 114 19.517 -42.003 5.086 0.400 0.760
+ 1051 c ser 114 21.172 -42.867 8.737 0.600 1.870
+ 1052 o ser 114 22.059 -42.030 8.630 -0.550 1.550 0.000
+ 1053 n asn 115 20.725 -43.350 9.912 -0.400 1.830
+ 1054 h asn 115 20.031 -44.068 9.962 0.250 0.800
+ 1055 ca asn 115 21.191 -42.664 11.116 0.100 2.265
+ 1056 cb asn 115 20.169 -41.626 11.608 0.000 2.235
+ 1057 cg asn 115 19.808 -40.607 10.546 0.550 1.870
+ 1058 od1 asn 115 20.610 -39.770 10.146 -0.550 1.550
+ 1059 nd2 asn 115 18.553 -40.743 10.083 -0.600 1.830
+ 1060 hd21 asn 115 18.235 -40.204 9.302 0.300 0.800
+ 1061 hd22 asn 115 17.914 -41.390 10.503 0.300 0.800
+ 1062 c asn 115 21.544 -43.580 12.268 0.600 1.870
+ 1063 o asn 115 21.108 -44.721 12.362 -0.550 1.550 0.000
+ 1064 n leu 116 22.352 -42.979 13.161 -0.400 1.830
+ 1065 h leu 116 22.693 -42.062 12.959 0.250 0.800
+ 1066 ca leu 116 22.605 -43.579 14.469 0.100 2.265
+ 1067 cb leu 116 24.077 -43.459 14.887 0.000 2.235
+ 1068 cg leu 116 25.155 -44.073 13.978 0.000 2.265
+ 1069 cd1 leu 116 24.758 -45.445 13.432 0.000 2.165
+ 1070 cd2 leu 116 25.645 -43.107 12.899 0.000 2.165
+ 1071 c leu 116 21.747 -42.895 15.517 0.600 1.870
+ 1072 o leu 116 21.354 -41.745 15.354 -0.550 1.550 0.000
+ 1073 n tyr 117 21.459 -43.654 16.591 -0.400 1.830
+ 1074 h tyr 117 21.795 -44.594 16.663 0.250 0.800
+ 1075 ca tyr 117 20.559 -43.103 17.603 0.100 2.265
+ 1076 cb tyr 117 19.117 -43.585 17.408 0.000 2.235
+ 1077 cg tyr 117 18.563 -43.199 16.055 0.000 2.040
+ 1078 cd1 tyr 117 18.533 -44.171 15.034 0.000 1.990
+ 1079 ce1 tyr 117 17.991 -43.831 13.787 0.000 1.990
+ 1080 cd2 tyr 117 18.087 -41.888 15.850 0.000 1.990
+ 1081 ce2 tyr 117 17.550 -41.547 14.597 0.000 1.990
+ 1082 cz tyr 117 17.504 -42.526 13.582 0.250 2.040
+ 1083 oh tyr 117 16.974 -42.200 12.351 -0.650 1.550
+ 1084 hh tyr 117 17.024 -42.960 11.781 0.400 0.760
+ 1085 c tyr 117 20.982 -43.425 19.019 0.600 1.870
+ 1086 o tyr 117 21.211 -44.575 19.376 -0.550 1.550 0.000
+ 1087 n met 118 21.042 -42.336 19.813 -0.400 1.830
+ 1088 h met 118 20.936 -41.419 19.427 0.250 0.800
+ 1089 ca met 118 21.259 -42.510 21.248 0.100 2.265
+ 1090 cb met 118 22.689 -42.124 21.642 0.000 2.235
+ 1091 cg met 118 23.719 -43.169 21.199 0.060 2.235
+ 1092 sd met 118 25.418 -42.677 21.514 -0.120 1.970
+ 1093 ce met 118 25.508 -41.361 20.293 0.060 2.165
+ 1094 c met 118 20.225 -41.770 22.072 0.600 1.870
+ 1095 o met 118 20.400 -40.637 22.510 -0.550 1.550 0.000
+ 1096 n val 119 19.115 -42.508 22.247 -0.400 1.830
+ 1097 h val 119 19.091 -43.426 21.852 0.250 0.800
+ 1098 ca val 119 17.985 -42.040 23.046 0.100 2.265
+ 1099 cb val 119 16.717 -42.836 22.693 0.000 2.265
+ 1100 cg1 val 119 15.461 -42.250 23.347 0.000 2.165
+ 1101 cg2 val 119 16.546 -42.961 21.179 0.000 2.165
+ 1102 c val 119 18.258 -42.079 24.540 0.600 1.870
+ 1103 o val 119 18.097 -43.086 25.219 -0.550 1.550 0.000
+ 1104 n met 120 18.697 -40.906 25.010 -0.400 1.830
+ 1105 h met 120 18.726 -40.130 24.380 0.250 0.800
+ 1106 ca met 120 19.033 -40.775 26.425 0.100 2.265
+ 1107 cb met 120 20.431 -40.154 26.550 0.000 2.235
+ 1108 cg met 120 20.682 -38.943 25.643 0.060 2.235
+ 1109 sd met 120 22.363 -38.312 25.778 -0.120 1.970
+ 1110 ce met 120 22.365 -37.312 24.286 0.060 2.165
+ 1111 c met 120 17.954 -40.030 27.197 0.600 1.870
+ 1112 o met 120 16.900 -39.731 26.654 -0.550 1.550 0.000
+ 1113 n glu 121 18.236 -39.747 28.485 -0.400 1.830
+ 1114 h glu 121 19.106 -40.011 28.906 0.250 0.800
+ 1115 ca glu 121 17.201 -39.068 29.273 0.100 2.265
+ 1116 cb glu 121 17.554 -39.077 30.759 0.000 2.235
+ 1117 cg glu 121 17.738 -40.469 31.360 0.000 2.235
+ 1118 cd glu 121 18.106 -40.337 32.826 0.140 1.870
+ 1119 oe1 glu 121 19.145 -39.747 33.130 -0.570 1.660
+ 1120 oe2 glu 121 17.354 -40.829 33.663 -0.570 1.660
+ 1121 c glu 121 16.933 -37.632 28.860 0.600 1.870
+ 1122 o glu 121 17.783 -36.957 28.292 -0.550 1.550 -1.000
+ 1123 n tyr 122 15.705 -37.196 29.208 -0.400 1.830
+ 1124 h tyr 122 15.066 -37.807 29.676 0.250 0.800
+ 1125 ca tyr 122 15.433 -35.769 29.058 0.100 2.265
+ 1126 cb tyr 122 14.054 -35.498 28.436 0.000 2.235
+ 1127 cg tyr 122 13.849 -34.019 28.159 0.000 2.040
+ 1128 cd1 tyr 122 14.734 -33.341 27.294 0.000 1.990
+ 1129 ce1 tyr 122 14.522 -31.978 27.032 0.000 1.990
+ 1130 cd2 tyr 122 12.765 -33.356 28.774 0.000 1.990
+ 1131 ce2 tyr 122 12.550 -31.993 28.504 0.000 1.990
+ 1132 cz tyr 122 13.429 -31.321 27.628 0.250 2.040
+ 1133 oh tyr 122 13.217 -29.987 27.337 -0.650 1.550
+ 1134 hh tyr 122 12.610 -29.609 27.961 0.400 0.760
+ 1135 c tyr 122 15.596 -34.999 30.348 0.600 1.870
+ 1136 o tyr 122 14.855 -35.142 31.315 -0.550 1.550 0.000
+ 1137 n val 123 16.614 -34.135 30.266 -0.400 1.830
+ 1138 h val 123 17.149 -34.104 29.422 0.250 0.800
+ 1139 ca val 123 16.793 -33.130 31.305 0.100 2.265
+ 1140 cb val 123 18.272 -33.079 31.731 0.000 2.265
+ 1141 cg1 val 123 19.211 -33.049 30.527 0.000 2.165
+ 1142 cg2 val 123 18.566 -31.946 32.712 0.000 2.165
+ 1143 c val 123 16.249 -31.786 30.848 0.600 1.870
+ 1144 o val 123 16.697 -31.182 29.880 -0.550 1.550 0.000
+ 1145 n ala 124 15.215 -31.370 31.599 -0.400 1.830
+ 1146 h ala 124 14.965 -31.881 32.422 0.250 0.800
+ 1147 ca ala 124 14.472 -30.175 31.203 0.100 2.265
+ 1148 cb ala 124 13.042 -30.244 31.747 0.000 2.165
+ 1149 c ala 124 15.086 -28.851 31.622 0.600 1.870
+ 1150 o ala 124 14.634 -27.792 31.209 -0.550 1.550 0.000
+ 1151 n gly 125 16.132 -28.962 32.469 -0.400 1.830
+ 1152 h gly 125 16.481 -29.858 32.742 0.250 0.800
+ 1153 ca gly 125 16.775 -27.749 32.969 0.100 2.235
+ 1154 c gly 125 17.745 -27.089 32.010 0.600 1.870
+ 1155 o gly 125 18.036 -25.905 32.116 -0.550 1.550 0.000
+ 1156 n gly 126 18.216 -27.899 31.045 -0.400 1.830
+ 1157 h gly 126 18.018 -28.878 31.054 0.250 0.800
+ 1158 ca gly 126 19.036 -27.293 29.996 0.100 2.235
+ 1159 c gly 126 20.485 -27.078 30.375 0.600 1.870
+ 1160 o gly 126 20.972 -27.574 31.384 -0.550 1.550 0.000
+ 1161 n glu 127 21.154 -26.309 29.496 -0.400 1.830
+ 1162 h glu 127 20.674 -25.872 28.734 0.250 0.800
+ 1163 ca glu 127 22.588 -26.109 29.690 0.100 2.265
+ 1164 cb glu 127 23.236 -25.725 28.358 0.000 2.235
+ 1165 cg glu 127 23.075 -26.825 27.300 0.000 2.235
+ 1166 cd glu 127 23.616 -26.404 25.944 0.140 1.870
+ 1167 oe1 glu 127 24.580 -25.645 25.890 -0.570 1.660
+ 1168 oe2 glu 127 23.067 -26.843 24.936 -0.570 1.660
+ 1169 c glu 127 22.943 -25.109 30.773 0.600 1.870
+ 1170 o glu 127 22.230 -24.145 31.023 -0.550 1.550 -1.000
+ 1171 n met 128 24.108 -25.393 31.394 -0.400 1.830
+ 1172 h met 128 24.637 -26.191 31.102 0.250 0.800
+ 1173 ca met 128 24.635 -24.483 32.412 0.100 2.265
+ 1174 cb met 128 25.760 -25.157 33.202 0.000 2.235
+ 1175 cg met 128 26.004 -24.528 34.577 0.060 2.235
+ 1176 sd met 128 27.407 -25.246 35.440 -0.120 1.970
+ 1177 ce met 128 28.689 -24.427 34.483 0.060 2.165
+ 1178 c met 128 25.091 -23.148 31.849 0.600 1.870
+ 1179 o met 128 25.141 -22.141 32.542 -0.550 1.550 0.000
+ 1180 n phe 129 25.370 -23.189 30.528 -0.400 1.830
+ 1181 h phe 129 25.376 -24.072 30.056 0.250 0.800
+ 1182 ca phe 129 25.623 -21.971 29.757 0.100 2.265
+ 1183 cb phe 129 25.961 -22.387 28.322 0.000 2.235
+ 1184 cg phe 129 26.634 -21.273 27.557 0.000 2.040
+ 1185 cd1 phe 129 25.858 -20.424 26.738 0.000 1.990
+ 1186 cd2 phe 129 28.032 -21.114 27.663 0.000 1.990
+ 1187 ce1 phe 129 26.494 -19.404 26.004 0.000 1.990
+ 1188 ce2 phe 129 28.669 -20.098 26.927 0.000 1.990
+ 1189 cz phe 129 27.894 -19.254 26.103 0.000 1.990
+ 1190 c phe 129 24.469 -20.972 29.786 0.600 1.870
+ 1191 o phe 129 24.652 -19.768 29.914 -0.550 1.550 0.000
+ 1192 n ser 130 23.260 -21.559 29.678 -0.400 1.830
+ 1193 h ser 130 23.196 -22.557 29.651 0.250 0.800
+ 1194 ca ser 130 22.046 -20.739 29.699 0.100 2.265
+ 1195 cb ser 130 20.869 -21.541 29.145 0.250 2.235
+ 1196 og ser 130 21.138 -21.921 27.791 -0.650 1.550
+ 1197 hg ser 130 21.876 -22.517 27.797 0.400 0.760
+ 1198 c ser 130 21.686 -20.142 31.050 0.600 1.870
+ 1199 o ser 130 20.969 -19.153 31.148 -0.550 1.550 0.000
+ 1200 n hsd 131 22.227 -20.788 32.097 -0.400 1.830
+ 1201 h hsd 131 22.832 -21.571 31.957 0.250 0.800
+ 1202 ca hsd 131 21.994 -20.232 33.428 0.100 2.265
+ 1203 cb hsd 131 21.876 -21.342 34.470 0.000 2.235
+ 1204 cg hsd 131 20.676 -22.192 34.142 0.100 2.040
+ 1205 nd1 hsd 131 19.405 -21.748 34.183 -0.400 1.720
+ 1206 ce1 hsd 131 18.602 -22.795 33.809 0.300 2.100
+ 1207 cd2 hsd 131 20.675 -23.529 33.739 0.100 2.100
+ 1208 ne2 hsd 131 19.386 -23.886 33.539 -0.400 1.720
+ 1209 he2 hsd 131 19.074 -24.773 33.272 0.300 0.800
+ 1210 c hsd 131 23.031 -19.219 33.855 0.600 1.870
+ 1211 o hsd 131 22.726 -18.212 34.478 -0.550 1.550 0.000
+ 1212 n leu 132 24.283 -19.531 33.473 -0.400 1.830
+ 1213 h leu 132 24.442 -20.336 32.904 0.250 0.800
+ 1214 ca leu 132 25.391 -18.666 33.873 0.100 2.265
+ 1215 cb leu 132 26.731 -19.313 33.513 0.000 2.235
+ 1216 cg leu 132 27.963 -18.544 34.002 0.000 2.265
+ 1217 cd1 leu 132 27.968 -18.331 35.518 0.000 2.165
+ 1218 cd2 leu 132 29.244 -19.215 33.525 0.000 2.165
+ 1219 c leu 132 25.300 -17.265 33.305 0.600 1.870
+ 1220 o leu 132 25.438 -16.282 34.019 -0.550 1.550 0.000
+ 1221 n arg 133 25.044 -17.225 31.984 -0.400 1.830
+ 1222 h arg 133 24.894 -18.071 31.470 0.250 0.800
+ 1223 ca arg 133 24.989 -15.917 31.331 0.100 2.265
+ 1224 cb arg 133 25.090 -16.058 29.805 0.000 2.235
+ 1225 cg arg 133 26.239 -16.943 29.293 0.000 2.235
+ 1226 cd arg 133 27.652 -16.489 29.674 0.100 2.235
+ 1227 ne arg 133 28.658 -17.369 29.072 -0.400 1.830
+ 1228 he arg 133 28.419 -17.883 28.247 0.300 0.800
+ 1229 cz arg 133 29.908 -17.457 29.582 0.500 1.870
+ 1230 nh1 arg 133 30.257 -16.761 30.658 -0.450 1.830
+ 1231 hh11 arg 133 29.614 -16.139 31.105 0.350 0.600
+ 1232 hh12 arg 133 31.179 -16.861 31.036 0.350 0.600
+ 1233 nh2 arg 133 30.810 -18.253 29.008 -0.450 1.830
+ 1234 hh21 arg 133 30.580 -18.775 28.187 0.350 0.600
+ 1235 hh22 arg 133 31.730 -18.332 29.400 0.350 0.600
+ 1236 c arg 133 23.781 -15.068 31.709 0.600 1.870
+ 1237 o arg 133 23.804 -13.846 31.633 -0.550 1.550 1.000
+ 1238 n arg 134 22.723 -15.785 32.145 -0.400 1.830
+ 1239 h arg 134 22.787 -16.780 32.233 0.250 0.800
+ 1240 ca arg 134 21.503 -15.085 32.542 0.100 2.265
+ 1241 cb arg 134 20.319 -16.045 32.477 0.000 2.235
+ 1242 cg arg 134 18.974 -15.348 32.255 0.000 2.235
+ 1243 cd arg 134 17.795 -16.324 32.216 0.100 2.235
+ 1244 ne arg 134 17.523 -16.894 33.534 -0.400 1.830
+ 1245 he arg 134 17.070 -16.322 34.220 0.300 0.800
+ 1246 cz arg 134 17.865 -18.166 33.846 0.500 1.870
+ 1247 nh1 arg 134 18.510 -18.950 32.982 -0.450 1.830
+ 1248 hh11 arg 134 18.760 -19.884 33.244 0.350 0.600
+ 1249 hh12 arg 134 18.762 -18.617 32.070 0.350 0.600
+ 1250 nh2 arg 134 17.550 -18.639 35.049 -0.450 1.830
+ 1251 hh21 arg 134 17.076 -18.055 35.709 0.350 0.600
+ 1252 hh22 arg 134 17.784 -19.581 35.294 0.350 0.600
+ 1253 c arg 134 21.580 -14.407 33.900 0.600 1.870
+ 1254 o arg 134 21.077 -13.310 34.108 -0.550 1.550 1.000
+ 1255 n ile 135 22.262 -15.117 34.817 -0.400 1.830
+ 1256 h ile 135 22.628 -16.018 34.580 0.250 0.800
+ 1257 ca ile 135 22.528 -14.509 36.122 0.100 2.265
+ 1258 cb ile 135 22.482 -15.604 37.210 0.000 2.265
+ 1259 cg2 ile 135 23.665 -16.568 37.064 0.000 2.165
+ 1260 cg1 ile 135 22.398 -15.052 38.639 0.000 2.235
+ 1261 cd1 ile 135 21.201 -14.120 38.847 0.000 2.165
+ 1262 c ile 135 23.811 -13.673 36.170 0.600 1.870
+ 1263 o ile 135 24.118 -12.999 37.148 -0.550 1.550 0.000
+ 1264 n gly 136 24.555 -13.756 35.048 -0.400 1.830
+ 1265 h gly 136 24.254 -14.314 34.276 0.250 0.800
+ 1266 ca gly 136 25.881 -13.146 35.025 0.100 2.235
+ 1267 c gly 136 26.924 -14.083 35.597 0.600 1.870
+ 1268 o gly 136 27.752 -14.654 34.898 -0.550 1.550 0.000
+ 1269 n arg 137 26.814 -14.213 36.932 -0.400 1.830
+ 1270 h arg 137 26.116 -13.685 37.414 0.250 0.800
+ 1271 ca arg 137 27.730 -15.096 37.646 0.100 2.265
+ 1272 cb arg 137 28.905 -14.295 38.239 0.000 2.235
+ 1273 cg arg 137 28.732 -13.556 39.586 0.000 2.235
+ 1274 cd arg 137 27.645 -12.473 39.703 0.100 2.235
+ 1275 ne arg 137 26.321 -13.058 39.925 -0.400 1.830
+ 1276 he arg 137 25.903 -13.641 39.227 0.300 0.800
+ 1277 cz arg 137 25.681 -12.923 41.107 0.500 1.870
+ 1278 nh1 arg 137 26.168 -12.152 42.081 -0.450 1.830
+ 1279 hh11 arg 137 27.022 -11.649 41.954 0.350 0.600
+ 1280 hh12 arg 137 25.676 -12.070 42.948 0.350 0.600
+ 1281 nh2 arg 137 24.540 -13.580 41.298 -0.450 1.830
+ 1282 hh21 arg 137 24.174 -14.170 40.576 0.350 0.600
+ 1283 hh22 arg 137 24.046 -13.490 42.163 0.350 0.600
+ 1284 c arg 137 27.055 -15.959 38.696 0.600 1.870
+ 1285 o arg 137 25.930 -15.715 39.119 -0.550 1.550 1.000
+ 1286 n phe 138 27.832 -16.968 39.119 -0.400 1.830
+ 1287 h phe 138 28.733 -17.100 38.709 0.250 0.800
+ 1288 ca phe 138 27.450 -17.701 40.321 0.100 2.265
+ 1289 cb phe 138 27.691 -19.212 40.161 0.000 2.235
+ 1290 cg phe 138 26.905 -19.848 39.028 0.000 2.040
+ 1291 cd1 phe 138 25.625 -19.374 38.659 0.000 1.990
+ 1292 cd2 phe 138 27.485 -20.947 38.358 0.000 1.990
+ 1293 ce1 phe 138 24.920 -20.008 37.616 0.000 1.990
+ 1294 ce2 phe 138 26.784 -21.584 37.313 0.000 1.990
+ 1295 cz phe 138 25.504 -21.110 36.956 0.000 1.990
+ 1296 c phe 138 28.253 -17.193 41.501 0.600 1.870
+ 1297 o phe 138 29.391 -16.762 41.357 -0.550 1.550 0.000
+ 1298 n ser 139 27.610 -17.280 42.680 -0.400 1.830
+ 1299 h ser 139 26.669 -17.615 42.727 0.250 0.800
+ 1300 ca ser 139 28.360 -17.024 43.911 0.100 2.265
+ 1301 cb ser 139 27.378 -16.724 45.046 0.250 2.235
+ 1302 og ser 139 26.365 -17.737 45.098 -0.650 1.550
+ 1303 hg ser 139 26.808 -18.563 45.242 0.400 0.760
+ 1304 c ser 139 29.278 -18.189 44.252 0.600 1.870
+ 1305 o ser 139 29.199 -19.241 43.632 -0.550 1.550 0.000
+ 1306 n glu 140 30.151 -17.966 45.256 -0.400 1.830
+ 1307 h glu 140 30.173 -17.089 45.736 0.250 0.800
+ 1308 ca glu 140 31.070 -19.058 45.605 0.100 2.265
+ 1309 cb glu 140 32.226 -18.585 46.501 0.000 2.235
+ 1310 cg glu 140 33.151 -17.595 45.786 0.000 2.235
+ 1311 cd glu 140 34.422 -17.383 46.591 0.140 1.870
+ 1312 oe1 glu 140 35.102 -18.363 46.889 -0.570 1.660
+ 1313 oe2 glu 140 34.735 -16.241 46.909 -0.570 1.660
+ 1314 c glu 140 30.491 -20.397 46.072 0.600 1.870
+ 1315 o glu 140 30.886 -21.417 45.523 -0.550 1.550 -1.000
+ 1316 n pro 141 29.541 -20.410 47.063 -0.250 1.830
+ 1317 cd pro 141 29.045 -19.306 47.888 0.100 2.235
+ 1318 ca pro 141 28.890 -21.686 47.425 0.100 2.265
+ 1319 cb pro 141 27.919 -21.291 48.543 0.000 2.235
+ 1320 cg pro 141 28.462 -19.988 49.116 0.000 2.235
+ 1321 c pro 141 28.169 -22.407 46.286 0.600 1.870
+ 1322 o pro 141 28.034 -23.623 46.271 -0.550 1.550 0.000
+ 1323 n his 142 27.714 -21.578 45.325 -0.400 1.830
+ 1324 h his 142 27.924 -20.603 45.380 0.250 0.800
+ 1325 ca his 142 27.019 -22.109 44.153 0.100 2.265
+ 1326 cb his 142 26.224 -20.962 43.516 0.000 2.235
+ 1327 cg his 142 25.207 -21.432 42.500 0.100 2.040
+ 1328 nd1 his 142 24.541 -20.575 41.703 -0.400 1.720
+ 1329 hd1 his 142 24.622 -19.600 41.686 0.300 0.800
+ 1330 cd2 his 142 24.779 -22.733 42.221 0.100 2.100
+ 1331 ne2 his 142 23.847 -22.651 41.246 -0.400 1.720
+ 1332 ce1 his 142 23.703 -21.326 40.925 0.300 2.100
+ 1333 c his 142 27.969 -22.773 43.163 0.600 1.870
+ 1334 o his 142 27.724 -23.855 42.643 -0.550 1.550 0.000
+ 1335 n ala 143 29.103 -22.073 42.969 -0.400 1.830
+ 1336 h ala 143 29.237 -21.217 43.466 0.250 0.800
+ 1337 ca ala 143 30.180 -22.631 42.151 0.100 2.265
+ 1338 cb ala 143 31.257 -21.572 41.898 0.000 2.165
+ 1339 c ala 143 30.834 -23.856 42.772 0.600 1.870
+ 1340 o ala 143 31.354 -24.721 42.084 -0.550 1.550 0.000
+ 1341 n arg 144 30.756 -23.888 44.119 -0.400 1.830
+ 1342 h arg 144 30.291 -23.150 44.608 0.250 0.800
+ 1343 ca arg 144 31.286 -25.020 44.873 0.100 2.265
+ 1344 cb arg 144 31.473 -24.603 46.329 0.000 2.235
+ 1345 cg arg 144 32.322 -25.560 47.164 0.000 2.235
+ 1346 cd arg 144 32.457 -25.068 48.602 0.100 2.235
+ 1347 ne arg 144 33.116 -23.763 48.642 -0.400 1.830
+ 1348 he arg 144 34.000 -23.643 48.190 0.300 0.800
+ 1349 cz arg 144 32.572 -22.740 49.333 0.500 1.870
+ 1350 nh1 arg 144 31.418 -22.883 49.979 -0.450 1.830
+ 1351 hh11 arg 144 31.042 -22.117 50.500 0.350 0.600
+ 1352 hh12 arg 144 30.926 -23.752 49.950 0.350 0.600
+ 1353 nh2 arg 144 33.194 -21.568 49.369 -0.450 1.830
+ 1354 hh21 arg 144 34.058 -21.449 48.879 0.350 0.600
+ 1355 hh22 arg 144 32.805 -20.803 49.883 0.350 0.600
+ 1356 c arg 144 30.428 -26.260 44.768 0.600 1.870
+ 1357 o arg 144 30.922 -27.378 44.698 -0.550 1.550 1.000
+ 1358 n phe 145 29.106 -26.002 44.719 -0.400 1.830
+ 1359 h phe 145 28.762 -25.066 44.817 0.250 0.800
+ 1360 ca phe 145 28.174 -27.110 44.521 0.100 2.265
+ 1361 cb phe 145 26.735 -26.586 44.625 0.000 2.235
+ 1362 cg phe 145 25.723 -27.710 44.575 0.000 2.040
+ 1363 cd1 phe 145 25.648 -28.634 45.641 0.000 1.990
+ 1364 cd2 phe 145 24.867 -27.810 43.457 0.000 1.990
+ 1365 ce1 phe 145 24.695 -29.669 45.592 0.000 1.990
+ 1366 ce2 phe 145 23.912 -28.843 43.406 0.000 1.990
+ 1367 cz phe 145 23.834 -29.756 44.478 0.000 1.990
+ 1368 c phe 145 28.411 -27.864 43.221 0.600 1.870
+ 1369 o phe 145 28.505 -29.084 43.198 -0.550 1.550 0.000
+ 1370 n tyr 146 28.540 -27.060 42.145 -0.400 1.830
+ 1371 h tyr 146 28.517 -26.066 42.257 0.250 0.800
+ 1372 ca tyr 146 28.765 -27.677 40.838 0.100 2.265
+ 1373 cb tyr 146 28.434 -26.684 39.711 0.000 2.235
+ 1374 cg tyr 146 26.960 -26.310 39.667 0.000 2.040
+ 1375 cd1 tyr 146 25.979 -27.246 40.061 0.000 1.990
+ 1376 ce1 tyr 146 24.623 -26.897 39.993 0.000 1.990
+ 1377 cd2 tyr 146 26.604 -25.025 39.203 0.000 1.990
+ 1378 ce2 tyr 146 25.245 -24.675 39.128 0.000 1.990
+ 1379 cz tyr 146 24.270 -25.616 39.528 0.250 2.040
+ 1380 oh tyr 146 22.934 -25.274 39.462 -0.650 1.550
+ 1381 hh tyr 146 22.402 -26.001 39.764 0.400 0.760
+ 1382 c tyr 146 30.144 -28.284 40.642 0.600 1.870
+ 1383 o tyr 146 30.304 -29.316 40.001 -0.550 1.550 0.000
+ 1384 n ala 147 31.137 -27.595 41.243 -0.400 1.830
+ 1385 h ala 147 30.923 -26.783 41.785 0.250 0.800
+ 1386 ca ala 147 32.521 -28.056 41.118 0.100 2.265
+ 1387 cb ala 147 33.503 -27.019 41.667 0.000 2.165
+ 1388 c ala 147 32.790 -29.373 41.816 0.600 1.870
+ 1389 o ala 147 33.477 -30.239 41.292 -0.550 1.550 0.000
+ 1390 n ala 148 32.178 -29.496 43.013 -0.400 1.830
+ 1391 h ala 148 31.656 -28.728 43.383 0.250 0.800
+ 1392 ca ala 148 32.277 -30.751 43.761 0.100 2.265
+ 1393 cb ala 148 31.577 -30.622 45.111 0.000 2.165
+ 1394 c ala 148 31.715 -31.965 43.042 0.600 1.870
+ 1395 o ala 148 32.233 -33.071 43.149 -0.550 1.550 0.000
+ 1396 n gln 149 30.644 -31.690 42.267 -0.400 1.830
+ 1397 h gln 149 30.283 -30.757 42.243 0.250 0.800
+ 1398 ca gln 149 30.073 -32.757 41.441 0.100 2.265
+ 1399 cb gln 149 28.719 -32.343 40.866 0.000 2.235
+ 1400 cg gln 149 27.733 -31.880 41.935 0.000 2.235
+ 1401 cd gln 149 26.399 -31.557 41.307 0.550 1.870
+ 1402 oe1 gln 149 25.959 -30.414 41.237 -0.550 1.550
+ 1403 ne2 gln 149 25.761 -32.647 40.859 -0.600 1.830
+ 1404 he21 gln 149 26.180 -33.554 40.913 0.300 0.800
+ 1405 he22 gln 149 24.850 -32.572 40.462 0.300 0.800
+ 1406 c gln 149 30.983 -33.232 40.321 0.600 1.870
+ 1407 o gln 149 30.980 -34.395 39.942 -0.550 1.550 0.000
+ 1408 n ile 150 31.784 -32.264 39.829 -0.400 1.830
+ 1409 h ile 150 31.745 -31.334 40.200 0.250 0.800
+ 1410 ca ile 150 32.764 -32.587 38.790 0.100 2.265
+ 1411 cb ile 150 33.120 -31.315 38.001 0.000 2.265
+ 1412 cg2 ile 150 34.121 -31.583 36.872 0.000 2.165
+ 1413 cg1 ile 150 31.855 -30.701 37.401 0.000 2.235
+ 1414 cd1 ile 150 31.204 -31.610 36.355 0.000 2.165
+ 1415 c ile 150 34.004 -33.302 39.310 0.600 1.870
+ 1416 o ile 150 34.617 -34.097 38.608 -0.550 1.550 0.000
+ 1417 n val 151 34.329 -33.017 40.592 -0.400 1.830
+ 1418 h val 151 33.786 -32.356 41.112 0.250 0.800
+ 1419 ca val 151 35.430 -33.758 41.217 0.100 2.265
+ 1420 cb val 151 35.823 -33.137 42.568 0.000 2.265
+ 1421 cg1 val 151 37.045 -33.828 43.177 0.000 2.165
+ 1422 cg2 val 151 36.088 -31.637 42.450 0.000 2.165
+ 1423 c val 151 35.109 -35.237 41.377 0.600 1.870
+ 1424 o val 151 35.937 -36.106 41.136 -0.550 1.550 0.000
+ 1425 n leu 152 33.832 -35.460 41.753 -0.400 1.830
+ 1426 h leu 152 33.235 -34.677 41.936 0.250 0.800
+ 1427 ca leu 152 33.324 -36.827 41.876 0.100 2.265
+ 1428 cb leu 152 32.004 -36.829 42.649 0.000 2.235
+ 1429 cg leu 152 32.145 -36.278 44.069 0.000 2.265
+ 1430 cd1 leu 152 30.787 -36.147 44.759 0.000 2.165
+ 1431 cd2 leu 152 33.142 -37.082 44.908 0.000 2.165
+ 1432 c leu 152 33.169 -37.579 40.565 0.600 1.870
+ 1433 o leu 152 33.483 -38.760 40.464 -0.550 1.550 0.000
+ 1434 n thr 153 32.695 -36.826 39.552 -0.400 1.830
+ 1435 h thr 153 32.450 -35.869 39.710 0.250 0.800
+ 1436 ca thr 153 32.548 -37.412 38.220 0.100 2.265
+ 1437 cb thr 153 31.740 -36.459 37.326 0.250 2.265
+ 1438 og1 thr 153 30.454 -36.235 37.910 -0.650 1.550
+ 1439 hg1 thr 153 30.020 -35.585 37.373 0.400 0.760
+ 1440 cg2 thr 153 31.577 -36.952 35.887 0.000 2.165
+ 1441 c thr 153 33.871 -37.810 37.583 0.600 1.870
+ 1442 o thr 153 34.000 -38.877 37.002 -0.550 1.550 0.000
+ 1443 n phe 154 34.861 -36.913 37.757 -0.400 1.830
+ 1444 h phe 154 34.693 -36.073 38.274 0.250 0.800
+ 1445 ca phe 154 36.198 -37.226 37.249 0.100 2.265
+ 1446 cb phe 154 37.013 -35.952 36.980 0.000 2.235
+ 1447 cg phe 154 36.477 -35.078 35.857 0.000 2.040
+ 1448 cd1 phe 154 35.524 -35.556 34.926 0.000 1.990
+ 1449 cd2 phe 154 36.978 -33.761 35.754 0.000 1.990
+ 1450 ce1 phe 154 35.074 -34.718 33.887 0.000 1.990
+ 1451 ce2 phe 154 36.535 -32.920 34.713 0.000 1.990
+ 1452 cz phe 154 35.587 -33.408 33.790 0.000 1.990
+ 1453 c phe 154 37.003 -38.183 38.117 0.600 1.870
+ 1454 o phe 154 37.969 -38.781 37.664 -0.550 1.550 0.000
+ 1455 n glu 155 36.547 -38.343 39.377 -0.400 1.830
+ 1456 h glu 155 35.768 -37.807 39.706 0.250 0.800
+ 1457 ca glu 155 37.133 -39.401 40.207 0.100 2.265
+ 1458 cb glu 155 36.755 -39.175 41.679 0.000 2.235
+ 1459 cg glu 155 37.416 -40.129 42.681 0.000 2.235
+ 1460 cd glu 155 37.131 -39.687 44.107 0.140 1.870
+ 1461 oe1 glu 155 38.070 -39.289 44.791 -0.570 1.660
+ 1462 oe2 glu 155 35.979 -39.737 44.538 -0.570 1.660
+ 1463 c glu 155 36.733 -40.785 39.709 0.600 1.870
+ 1464 o glu 155 37.532 -41.711 39.615 -0.550 1.550 -1.000
+ 1465 n tyr 156 35.441 -40.829 39.325 -0.400 1.830
+ 1466 h tyr 156 34.859 -40.027 39.460 0.250 0.800
+ 1467 ca tyr 156 34.883 -41.993 38.645 0.100 2.265
+ 1468 cb tyr 156 33.364 -41.792 38.541 0.000 2.235
+ 1469 cg tyr 156 32.675 -42.960 37.878 0.000 2.040
+ 1470 cd1 tyr 156 32.210 -42.807 36.555 0.000 1.990
+ 1471 ce1 tyr 156 31.593 -43.896 35.924 0.000 1.990
+ 1472 cd2 tyr 156 32.520 -44.164 38.593 0.000 1.990
+ 1473 ce2 tyr 156 31.902 -45.252 37.960 0.000 1.990
+ 1474 cz tyr 156 31.467 -45.110 36.628 0.250 2.040
+ 1475 oh tyr 156 30.918 -46.199 35.988 -0.650 1.550
+ 1476 hh tyr 156 30.920 -46.044 35.052 0.400 0.760
+ 1477 c tyr 156 35.527 -42.281 37.294 0.600 1.870
+ 1478 o tyr 156 35.929 -43.401 37.006 -0.550 1.550 0.000
+ 1479 n leu 157 35.616 -41.209 36.478 -0.400 1.830
+ 1480 h leu 157 35.328 -40.311 36.809 0.250 0.800
+ 1481 ca leu 157 36.150 -41.390 35.126 0.100 2.265
+ 1482 cb leu 157 35.944 -40.144 34.256 0.000 2.235
+ 1483 cg leu 157 34.480 -39.776 33.987 0.000 2.265
+ 1484 cd1 leu 157 34.369 -38.537 33.096 0.000 2.165
+ 1485 cd2 leu 157 33.675 -40.943 33.412 0.000 2.165
+ 1486 c leu 157 37.608 -41.803 35.078 0.600 1.870
+ 1487 o leu 157 37.995 -42.669 34.307 -0.550 1.550 0.000
+ 1488 n his 158 38.404 -41.159 35.951 -0.400 1.830
+ 1489 h his 158 38.017 -40.512 36.610 0.250 0.800
+ 1490 ca his 158 39.842 -41.431 35.892 0.100 2.265
+ 1491 cb his 158 40.631 -40.291 36.541 0.000 2.235
+ 1492 cg his 158 40.391 -38.972 35.829 0.100 2.040
+ 1493 nd1 his 158 39.746 -38.830 34.651 -0.400 1.720
+ 1494 hd1 his 158 39.361 -39.539 34.093 0.300 0.800
+ 1495 cd2 his 158 40.782 -37.708 36.274 0.100 2.100
+ 1496 ne2 his 158 40.363 -36.802 35.360 -0.400 1.720
+ 1497 ce1 his 158 39.726 -37.493 34.359 0.300 2.100
+ 1498 c his 158 40.273 -42.781 36.443 0.600 1.870
+ 1499 o his 158 41.282 -43.342 36.031 -0.550 1.550 0.000
+ 1500 n ser 159 39.433 -43.299 37.362 -0.400 1.830
+ 1501 h ser 159 38.642 -42.769 37.669 0.250 0.800
+ 1502 ca ser 159 39.616 -44.686 37.800 0.100 2.265
+ 1503 cb ser 159 38.714 -44.969 39.000 0.250 2.235
+ 1504 og ser 159 38.955 -46.289 39.495 -0.650 1.550
+ 1505 hg ser 159 38.200 -46.522 40.019 0.400 0.760
+ 1506 c ser 159 39.364 -45.701 36.694 0.600 1.870
+ 1507 o ser 159 40.018 -46.731 36.589 -0.550 1.550 0.000
+ 1508 n leu 160 38.389 -45.315 35.851 -0.400 1.830
+ 1509 h leu 160 37.928 -44.443 36.013 0.250 0.800
+ 1510 ca leu 160 38.024 -46.114 34.682 0.100 2.265
+ 1511 cb leu 160 36.550 -45.870 34.355 0.000 2.235
+ 1512 cg leu 160 35.491 -46.656 35.136 0.000 2.265
+ 1513 cd1 leu 160 35.623 -46.628 36.662 0.000 2.165
+ 1514 cd2 leu 160 34.112 -46.176 34.699 0.000 2.165
+ 1515 c leu 160 38.865 -45.831 33.444 0.600 1.870
+ 1516 o leu 160 38.464 -46.145 32.331 -0.550 1.550 0.000
+ 1517 n asp 161 40.042 -45.206 33.693 -0.400 1.830
+ 1518 h asp 161 40.295 -45.010 34.639 0.250 0.800
+ 1519 ca asp 161 41.015 -44.866 32.646 0.100 2.265
+ 1520 cb asp 161 41.735 -46.125 32.124 0.000 2.235
+ 1521 cg asp 161 42.319 -46.927 33.277 0.140 1.870
+ 1522 od1 asp 161 43.301 -46.485 33.871 -0.570 1.660
+ 1523 od2 asp 161 41.784 -47.993 33.579 -0.570 1.660
+ 1524 c asp 161 40.497 -43.982 31.514 0.600 1.870
+ 1525 o asp 161 40.971 -44.014 30.384 -0.550 1.550 -1.000
+ 1526 n leu 162 39.476 -43.189 31.889 -0.400 1.830
+ 1527 h leu 162 39.183 -43.199 32.843 0.250 0.800
+ 1528 ca leu 162 38.828 -42.296 30.933 0.100 2.265
+ 1529 cb leu 162 37.312 -42.317 31.137 0.000 2.235
+ 1530 cg leu 162 36.634 -43.612 30.693 0.000 2.265
+ 1531 cd1 leu 162 35.311 -43.847 31.421 0.000 2.165
+ 1532 cd2 leu 162 36.431 -43.643 29.179 0.000 2.165
+ 1533 c leu 162 39.323 -40.872 31.036 0.600 1.870
+ 1534 o leu 162 39.506 -40.316 32.113 -0.550 1.550 0.000
+ 1535 n ile 163 39.502 -40.312 29.830 -0.400 1.830
+ 1536 h ile 163 39.372 -40.862 29.005 0.250 0.800
+ 1537 ca ile 163 39.752 -38.879 29.733 0.100 2.265
+ 1538 cb ile 163 41.119 -38.631 29.053 0.000 2.265
+ 1539 cg2 ile 163 41.111 -39.016 27.562 0.000 2.165
+ 1540 cg1 ile 163 41.607 -37.194 29.252 0.000 2.235
+ 1541 cd1 ile 163 43.002 -36.949 28.680 0.000 2.165
+ 1542 c ile 163 38.584 -38.203 29.030 0.600 1.870
+ 1543 o ile 163 38.023 -38.729 28.076 -0.550 1.550 0.000
+ 1544 n tyr 164 38.203 -37.038 29.580 -0.400 1.830
+ 1545 h tyr 164 38.730 -36.602 30.313 0.250 0.800
+ 1546 ca tyr 164 36.953 -36.467 29.084 0.100 2.265
+ 1547 cb tyr 164 36.145 -35.931 30.280 0.000 2.235
+ 1548 cg tyr 164 34.822 -35.325 29.873 0.000 2.040
+ 1549 cd1 tyr 164 34.574 -33.996 30.261 0.000 1.990
+ 1550 ce1 tyr 164 33.376 -33.388 29.870 0.000 1.990
+ 1551 cd2 tyr 164 33.886 -36.075 29.125 0.000 1.990
+ 1552 ce2 tyr 164 32.689 -35.459 28.721 0.000 1.990
+ 1553 cz tyr 164 32.461 -34.116 29.087 0.250 2.040
+ 1554 oh tyr 164 31.314 -33.481 28.667 -0.650 1.550
+ 1555 hh tyr 164 31.378 -32.558 28.878 0.400 0.760
+ 1556 c tyr 164 37.121 -35.470 27.943 0.600 1.870
+ 1557 o tyr 164 36.419 -35.538 26.941 -0.550 1.550 0.000
+ 1558 n arg 165 38.104 -34.559 28.135 -0.400 1.830
+ 1559 h arg 165 38.598 -34.579 29.006 0.250 0.800
+ 1560 ca arg 165 38.512 -33.602 27.089 0.100 2.265
+ 1561 cb arg 165 39.141 -34.299 25.870 0.000 2.235
+ 1562 cg arg 165 40.307 -35.230 26.200 0.000 2.235
+ 1563 cd arg 165 40.971 -35.817 24.953 0.100 2.235
+ 1564 ne arg 165 40.044 -36.617 24.152 -0.400 1.830
+ 1565 he arg 165 39.098 -36.749 24.453 0.300 0.800
+ 1566 cz arg 165 40.450 -37.182 22.994 0.500 1.870
+ 1567 nh1 arg 165 41.699 -37.057 22.557 -0.450 1.830
+ 1568 hh11 arg 165 41.965 -37.490 21.694 0.350 0.600
+ 1569 hh12 arg 165 42.381 -36.540 23.081 0.350 0.600
+ 1570 nh2 arg 165 39.588 -37.887 22.266 -0.450 1.830
+ 1571 hh21 arg 165 38.641 -37.981 22.579 0.350 0.600
+ 1572 hh22 arg 165 39.880 -38.322 21.413 0.350 0.600
+ 1573 c arg 165 37.499 -32.571 26.595 0.600 1.870
+ 1574 o arg 165 37.785 -31.814 25.673 -0.550 1.550 1.000
+ 1575 n asp 166 36.307 -32.577 27.231 -0.400 1.830
+ 1576 h asp 166 36.131 -33.235 27.963 0.250 0.800
+ 1577 ca asp 166 35.243 -31.713 26.716 0.100 2.265
+ 1578 cb asp 166 34.371 -32.487 25.714 0.000 2.235
+ 1579 cg asp 166 33.743 -31.571 24.668 0.140 1.870
+ 1580 od1 asp 166 34.251 -30.473 24.440 -0.570 1.660
+ 1581 od2 asp 166 32.744 -31.971 24.075 -0.570 1.660
+ 1582 c asp 166 34.408 -31.054 27.798 0.600 1.870
+ 1583 o asp 166 33.182 -31.044 27.777 -0.550 1.550 -1.000
+ 1584 n leu 167 35.154 -30.505 28.773 -0.400 1.830
+ 1585 h leu 167 36.152 -30.499 28.702 0.250 0.800
+ 1586 ca leu 167 34.454 -29.820 29.855 0.100 2.265
+ 1587 cb leu 167 35.184 -30.036 31.185 0.000 2.235
+ 1588 cg leu 167 34.423 -29.523 32.414 0.000 2.265
+ 1589 cd1 leu 167 33.099 -30.261 32.621 0.000 2.165
+ 1590 cd2 leu 167 35.290 -29.550 33.671 0.000 2.165
+ 1591 c leu 167 34.272 -28.349 29.554 0.600 1.870
+ 1592 o leu 167 35.227 -27.613 29.348 -0.550 1.550 0.000
+ 1593 n lys 168 32.976 -27.982 29.532 -0.400 1.830
+ 1594 h lys 168 32.281 -28.687 29.666 0.250 0.800
+ 1595 ca lys 168 32.542 -26.607 29.283 0.100 2.265
+ 1596 cb lys 168 32.770 -26.250 27.800 0.000 2.235
+ 1597 cg lys 168 32.207 -27.209 26.749 0.000 2.235
+ 1598 cd lys 168 32.662 -26.765 25.359 0.000 2.235
+ 1599 ce lys 168 32.147 -27.638 24.215 0.250 2.235
+ 1600 nz lys 168 32.581 -27.045 22.943 -0.300 1.650
+ 1601 hz1 lys 168 33.609 -26.877 22.968 0.350 0.600
+ 1602 hz2 lys 168 32.089 -26.138 22.811 0.350 0.600
+ 1603 hz3 lys 168 32.342 -27.683 22.158 0.350 0.600
+ 1604 c lys 168 31.093 -26.449 29.738 0.600 1.870
+ 1605 o lys 168 30.386 -27.442 29.860 -0.550 1.550 1.000
+ 1606 n pro 169 30.661 -25.185 30.020 -0.250 1.830
+ 1607 cd pro 169 31.449 -23.954 30.013 0.100 2.235
+ 1608 ca pro 169 29.272 -24.937 30.451 0.100 2.265
+ 1609 cb pro 169 29.200 -23.409 30.508 0.000 2.235
+ 1610 cg pro 169 30.625 -22.975 30.831 0.000 2.235
+ 1611 c pro 169 28.177 -25.549 29.587 0.600 1.870
+ 1612 o pro 169 27.112 -25.927 30.064 -0.550 1.550 0.000
+ 1613 n glu 170 28.515 -25.642 28.288 -0.400 1.830
+ 1614 h glu 170 29.409 -25.310 27.981 0.250 0.800
+ 1615 ca glu 170 27.585 -26.236 27.329 0.100 2.265
+ 1616 cb glu 170 27.997 -25.933 25.886 0.000 2.235
+ 1617 cg glu 170 28.238 -24.454 25.564 0.000 2.235
+ 1618 cd glu 170 29.712 -24.117 25.706 0.140 1.870
+ 1619 oe1 glu 170 30.114 -23.649 26.769 -0.570 1.660
+ 1620 oe2 glu 170 30.450 -24.316 24.742 -0.570 1.660
+ 1621 c glu 170 27.377 -27.735 27.473 0.600 1.870
+ 1622 o glu 170 26.310 -28.267 27.197 -0.550 1.550 -1.000
+ 1623 n asn 171 28.452 -28.398 27.936 -0.400 1.830
+ 1624 h asn 171 29.292 -27.903 28.159 0.250 0.800
+ 1625 ca asn 171 28.343 -29.836 28.189 0.100 2.265
+ 1626 cb asn 171 29.704 -30.509 28.002 0.000 2.235
+ 1627 cg asn 171 30.041 -30.621 26.525 0.550 1.870
+ 1628 od1 asn 171 29.957 -29.667 25.757 -0.550 1.550
+ 1629 nd2 asn 171 30.429 -31.855 26.167 -0.600 1.830
+ 1630 hd21 asn 171 30.435 -32.592 26.846 0.300 0.800
+ 1631 hd22 asn 171 30.732 -32.048 25.232 0.300 0.800
+ 1632 c asn 171 27.759 -30.200 29.548 0.600 1.870
+ 1633 o asn 171 27.724 -31.355 29.950 -0.550 1.550 0.000
+ 1634 n leu 172 27.302 -29.144 30.243 -0.400 1.830
+ 1635 h leu 172 27.337 -28.221 29.860 0.250 0.800
+ 1636 ca leu 172 26.707 -29.372 31.553 0.100 2.265
+ 1637 cb leu 172 27.437 -28.501 32.574 0.000 2.235
+ 1638 cg leu 172 28.867 -29.005 32.785 0.000 2.265
+ 1639 cd1 leu 172 29.774 -27.970 33.449 0.000 2.165
+ 1640 cd2 leu 172 28.859 -30.330 33.543 0.000 2.165
+ 1641 c leu 172 25.215 -29.127 31.535 0.600 1.870
+ 1642 o leu 172 24.738 -28.149 30.976 -0.550 1.550 0.000
+ 1643 n leu 173 24.500 -30.085 32.150 -0.400 1.830
+ 1644 h leu 173 24.961 -30.858 32.586 0.250 0.800
+ 1645 ca leu 173 23.040 -30.004 32.129 0.100 2.265
+ 1646 cb leu 173 22.440 -31.141 31.305 0.000 2.235
+ 1647 cg leu 173 22.829 -31.162 29.827 0.000 2.265
+ 1648 cd1 leu 173 22.529 -32.524 29.210 0.000 2.165
+ 1649 cd2 leu 173 22.165 -30.040 29.029 0.000 2.165
+ 1650 c leu 173 22.461 -30.054 33.523 0.600 1.870
+ 1651 o leu 173 22.604 -31.036 34.237 -0.550 1.550 0.000
+ 1652 n ile 174 21.799 -28.947 33.886 -0.400 1.830
+ 1653 h ile 174 21.648 -28.213 33.224 0.250 0.800
+ 1654 ca ile 174 21.242 -28.904 35.237 0.100 2.265
+ 1655 cb ile 174 21.176 -27.453 35.735 0.000 2.265
+ 1656 cg2 ile 174 20.685 -27.388 37.186 0.000 2.165
+ 1657 cg1 ile 174 22.569 -26.828 35.621 0.000 2.235
+ 1658 cd1 ile 174 22.631 -25.387 36.124 0.000 2.165
+ 1659 c ile 174 19.895 -29.599 35.327 0.600 1.870
+ 1660 o ile 174 18.910 -29.180 34.734 -0.550 1.550 0.000
+ 1661 n asp 175 19.910 -30.701 36.098 -0.400 1.830
+ 1662 h asp 175 20.738 -30.965 36.594 0.250 0.800
+ 1663 ca asp 175 18.671 -31.463 36.233 0.100 2.265
+ 1664 cb asp 175 18.966 -32.915 36.653 0.000 2.235
+ 1665 cg asp 175 19.729 -32.997 37.964 0.140 1.870
+ 1666 od1 asp 175 19.154 -32.677 39.002 -0.570 1.660
+ 1667 od2 asp 175 20.896 -33.390 37.931 -0.570 1.660
+ 1668 c asp 175 17.618 -30.796 37.099 0.600 1.870
+ 1669 o asp 175 17.814 -29.719 37.649 -0.550 1.550 -1.000
+ 1670 n gln 176 16.471 -31.500 37.173 -0.400 1.830
+ 1671 h gln 176 16.403 -32.389 36.721 0.250 0.800
+ 1672 ca gln 176 15.293 -30.942 37.839 0.100 2.265
+ 1673 cb gln 176 14.032 -31.770 37.539 0.000 2.235
+ 1674 cg gln 176 13.584 -31.827 36.070 0.000 2.235
+ 1675 cd gln 176 14.471 -32.744 35.251 0.550 1.870
+ 1676 oe1 gln 176 15.292 -32.311 34.452 -0.550 1.550
+ 1677 ne2 gln 176 14.256 -34.049 35.493 -0.600 1.830
+ 1678 he21 gln 176 13.575 -34.345 36.165 0.300 0.800
+ 1679 he22 gln 176 14.775 -34.746 35.001 0.300 0.800
+ 1680 c gln 176 15.403 -30.721 39.339 0.600 1.870
+ 1681 o gln 176 14.552 -30.082 39.943 -0.550 1.550 0.000
+ 1682 n gln 177 16.486 -31.281 39.919 -0.400 1.830
+ 1683 h gln 177 17.155 -31.808 39.390 0.250 0.800
+ 1684 ca gln 177 16.686 -31.035 41.346 0.100 2.265
+ 1685 cb gln 177 16.842 -32.351 42.110 0.000 2.235
+ 1686 cg gln 177 15.788 -33.399 41.728 0.000 2.235
+ 1687 cd gln 177 15.840 -34.616 42.639 0.550 1.870
+ 1688 oe1 gln 177 14.813 -35.151 43.039 -0.550 1.550
+ 1689 ne2 gln 177 17.078 -35.041 42.956 -0.600 1.830
+ 1690 he21 gln 177 17.172 -35.839 43.551 0.300 0.800
+ 1691 he22 gln 177 17.906 -34.591 42.623 0.300 0.800
+ 1692 c gln 177 17.829 -30.086 41.677 0.600 1.870
+ 1693 o gln 177 18.220 -29.945 42.829 -0.550 1.550 0.000
+ 1694 n gly 178 18.341 -29.444 40.606 -0.400 1.830
+ 1695 h gly 178 18.001 -29.660 39.692 0.250 0.800
+ 1696 ca gly 178 19.403 -28.457 40.796 0.100 2.235
+ 1697 c gly 178 20.833 -28.968 40.697 0.600 1.870
+ 1698 o gly 178 21.789 -28.205 40.780 -0.550 1.550 0.000
+ 1699 n tyr 179 20.932 -30.299 40.515 -0.400 1.830
+ 1700 h tyr 179 20.098 -30.837 40.386 0.250 0.800
+ 1701 ca tyr 179 22.244 -30.923 40.328 0.100 2.265
+ 1702 cb tyr 179 22.199 -32.382 40.807 0.000 2.235
+ 1703 cg tyr 179 22.183 -32.495 42.315 0.000 2.040
+ 1704 cd1 tyr 179 21.006 -32.201 43.035 0.000 1.990
+ 1705 ce1 tyr 179 21.016 -32.311 44.435 0.000 1.990
+ 1706 cd2 tyr 179 23.364 -32.912 42.964 0.000 1.990
+ 1707 ce2 tyr 179 23.375 -33.030 44.363 0.000 1.990
+ 1708 cz tyr 179 22.204 -32.714 45.079 0.250 2.040
+ 1709 oh tyr 179 22.228 -32.804 46.454 -0.650 1.550
+ 1710 hh tyr 179 21.460 -32.374 46.812 0.400 0.760
+ 1711 c tyr 179 22.669 -30.844 38.871 0.600 1.870
+ 1712 o tyr 179 22.001 -30.215 38.062 -0.550 1.550 0.000
+ 1713 n ile 180 23.803 -31.502 38.561 -0.400 1.830
+ 1714 h ile 180 24.334 -31.987 39.248 0.250 0.800
+ 1715 ca ile 180 24.228 -31.512 37.163 0.100 2.265
+ 1716 cb ile 180 25.500 -30.679 36.931 0.000 2.265
+ 1717 cg2 ile 180 25.209 -29.207 37.220 0.000 2.165
+ 1718 cg1 ile 180 26.696 -31.190 37.738 0.000 2.235
+ 1719 cd1 ile 180 27.947 -30.337 37.559 0.000 2.165
+ 1720 c ile 180 24.377 -32.904 36.578 0.600 1.870
+ 1721 o ile 180 24.353 -33.917 37.270 -0.550 1.550 0.000
+ 1722 n gln 181 24.508 -32.865 35.240 -0.400 1.830
+ 1723 h gln 181 24.531 -31.967 34.801 0.250 0.800
+ 1724 ca gln 181 24.432 -34.061 34.411 0.100 2.265
+ 1725 cb gln 181 22.960 -34.333 34.065 0.000 2.235
+ 1726 cg gln 181 22.602 -35.771 33.676 0.000 2.235
+ 1727 cd gln 181 22.591 -36.674 34.894 0.550 1.870
+ 1728 oe1 gln 181 23.392 -36.549 35.811 -0.550 1.550
+ 1729 ne2 gln 181 21.632 -37.612 34.861 -0.600 1.830
+ 1730 he21 gln 181 21.607 -38.283 35.602 0.300 0.800
+ 1731 he22 gln 181 20.957 -37.655 34.122 0.300 0.800
+ 1732 c gln 181 25.259 -33.855 33.157 0.600 1.870
+ 1733 o gln 181 24.924 -33.057 32.291 -0.550 1.550 0.000
+ 1734 n val 182 26.386 -34.585 33.124 -0.400 1.830
+ 1735 h val 182 26.552 -35.293 33.808 0.250 0.800
+ 1736 ca val 182 27.360 -34.312 32.069 0.100 2.265
+ 1737 cb val 182 28.792 -34.564 32.572 0.000 2.265
+ 1738 cg1 val 182 29.834 -34.012 31.594 0.000 2.165
+ 1739 cg2 val 182 29.012 -34.002 33.979 0.000 2.165
+ 1740 c val 182 27.081 -35.085 30.791 0.600 1.870
+ 1741 o val 182 26.882 -36.295 30.795 -0.550 1.550 0.000
+ 1742 n thr 183 27.057 -34.302 29.697 -0.400 1.830
+ 1743 h thr 183 27.274 -33.328 29.773 0.250 0.800
+ 1744 ca thr 183 26.683 -34.890 28.416 0.100 2.265
+ 1745 cb thr 183 25.442 -34.164 27.876 0.250 2.265
+ 1746 og1 thr 183 24.820 -34.920 26.831 -0.650 1.550
+ 1747 hg1 thr 183 24.130 -34.376 26.476 0.400 0.760
+ 1748 cg2 thr 183 25.745 -32.733 27.416 0.000 2.165
+ 1749 c thr 183 27.804 -34.907 27.392 0.600 1.870
+ 1750 o thr 183 28.842 -34.278 27.562 -0.550 1.550 0.000
+ 1751 n asp 184 27.508 -35.664 26.311 -0.400 1.830
+ 1752 h asp 184 26.610 -36.106 26.294 0.250 0.800
+ 1753 ca asp 184 28.369 -35.752 25.132 0.100 2.265
+ 1754 cb asp 184 28.450 -34.407 24.404 0.000 2.235
+ 1755 cg asp 184 28.213 -34.592 22.922 0.140 1.870
+ 1756 od1 asp 184 29.076 -35.137 22.237 -0.570 1.660
+ 1757 od2 asp 184 27.154 -34.179 22.457 -0.570 1.660
+ 1758 c asp 184 29.743 -36.340 25.366 0.600 1.870
+ 1759 o asp 184 30.695 -35.664 25.736 -0.550 1.550 -1.000
+ 1760 n phe 185 29.785 -37.658 25.119 -0.400 1.830
+ 1761 h phe 185 28.972 -38.112 24.750 0.250 0.800
+ 1762 ca phe 185 31.052 -38.369 25.270 0.100 2.265
+ 1763 cb phe 185 30.830 -39.682 26.023 0.000 2.235
+ 1764 cg phe 185 30.681 -39.404 27.500 0.000 2.040
+ 1765 cd1 phe 185 29.409 -39.113 28.039 0.000 1.990
+ 1766 cd2 phe 185 31.832 -39.442 28.318 0.000 1.990
+ 1767 ce1 phe 185 29.286 -38.853 29.418 0.000 1.990
+ 1768 ce2 phe 185 31.711 -39.185 29.697 0.000 1.990
+ 1769 cz phe 185 30.439 -38.891 30.230 0.000 1.990
+ 1770 c phe 185 31.806 -38.615 23.975 0.600 1.870
+ 1771 o phe 185 32.727 -39.421 23.921 -0.550 1.550 0.000
+ 1772 n gly 186 31.382 -37.869 22.933 -0.400 1.830
+ 1773 h gly 186 30.594 -37.260 23.028 0.250 0.800
+ 1774 ca gly 186 32.043 -37.999 21.634 0.100 2.235
+ 1775 c gly 186 33.520 -37.651 21.642 0.600 1.870
+ 1776 o gly 186 34.348 -38.345 21.068 -0.550 1.550 0.000
+ 1777 n phe 187 33.812 -36.543 22.351 -0.400 1.830
+ 1778 h phe 187 33.085 -36.027 22.804 0.250 0.800
+ 1779 ca phe 187 35.213 -36.135 22.469 0.100 2.265
+ 1780 cb phe 187 35.316 -34.636 22.779 0.000 2.235
+ 1781 cg phe 187 35.111 -33.752 21.561 0.000 2.040
+ 1782 cd1 phe 187 34.156 -34.071 20.566 0.000 1.990
+ 1783 cd2 phe 187 35.896 -32.583 21.456 0.000 1.990
+ 1784 ce1 phe 187 33.988 -33.220 19.458 0.000 1.990
+ 1785 ce2 phe 187 35.730 -31.726 20.349 0.000 1.990
+ 1786 cz phe 187 34.779 -32.056 19.359 0.000 1.990
+ 1787 c phe 187 36.031 -36.925 23.477 0.600 1.870
+ 1788 o phe 187 37.251 -36.832 23.502 -0.550 1.550 0.000
+ 1789 n ala 188 35.315 -37.721 24.299 -0.400 1.830
+ 1790 h ala 188 34.324 -37.807 24.195 0.250 0.800
+ 1791 ca ala 188 36.030 -38.548 25.270 0.100 2.265
+ 1792 cb ala 188 35.085 -38.994 26.387 0.000 2.165
+ 1793 c ala 188 36.699 -39.767 24.656 0.600 1.870
+ 1794 o ala 188 36.398 -40.177 23.540 -0.550 1.550 0.000
+ 1795 n lys 189 37.643 -40.314 25.452 -0.400 1.830
+ 1796 h lys 189 37.854 -39.894 26.335 0.250 0.800
+ 1797 ca lys 189 38.422 -41.461 24.985 0.100 2.265
+ 1798 cb lys 189 39.599 -40.964 24.130 0.000 2.235
+ 1799 cg lys 189 40.311 -42.050 23.318 0.000 2.235
+ 1800 cd lys 189 41.496 -41.514 22.516 0.000 2.235
+ 1801 ce lys 189 42.250 -42.626 21.784 0.250 2.235
+ 1802 nz lys 189 43.446 -42.068 21.142 -0.300 1.650
+ 1803 hz1 lys 189 44.049 -42.840 20.794 0.350 0.600
+ 1804 hz2 lys 189 43.985 -41.497 21.828 0.350 0.600
+ 1805 hz3 lys 189 43.164 -41.465 20.339 0.350 0.600
+ 1806 c lys 189 38.918 -42.298 26.155 0.600 1.870
+ 1807 o lys 189 39.168 -41.778 27.234 -0.550 1.550 1.000
+ 1808 n arg 190 39.058 -43.615 25.903 -0.400 1.830
+ 1809 h arg 190 38.845 -43.996 25.003 0.250 0.800
+ 1810 ca arg 190 39.672 -44.418 26.960 0.100 2.265
+ 1811 cb arg 190 38.861 -45.680 27.268 0.000 2.235
+ 1812 cg arg 190 39.290 -46.262 28.620 0.000 2.235
+ 1813 cd arg 190 38.643 -47.593 28.980 0.100 2.235
+ 1814 ne arg 190 39.118 -48.039 30.287 -0.400 1.830
+ 1815 he arg 190 39.289 -47.363 31.005 0.300 0.800
+ 1816 cz arg 190 39.296 -49.345 30.571 0.500 1.870
+ 1817 nh1 arg 190 39.031 -50.288 29.669 -0.450 1.830
+ 1818 hh11 arg 190 38.654 -50.044 28.774 0.350 0.600
+ 1819 hh12 arg 190 39.207 -51.249 29.884 0.350 0.600
+ 1820 nh2 arg 190 39.749 -49.693 31.773 -0.450 1.830
+ 1821 hh21 arg 190 39.839 -50.659 32.016 0.350 0.600
+ 1822 hh22 arg 190 40.008 -48.988 32.437 0.350 0.600
+ 1823 c arg 190 41.112 -44.787 26.669 0.600 1.870
+ 1824 o arg 190 41.401 -45.608 25.806 -0.550 1.550 1.000
+ 1825 n val 191 42.001 -44.139 27.444 -0.400 1.830
+ 1826 h val 191 41.681 -43.471 28.117 0.250 0.800
+ 1827 ca val 191 43.429 -44.433 27.294 0.100 2.265
+ 1828 cb val 191 44.149 -43.373 26.449 0.000 2.265
+ 1829 cg1 val 191 43.903 -43.585 24.958 0.000 2.165
+ 1830 cg2 val 191 43.828 -41.953 26.936 0.000 2.165
+ 1831 c val 191 44.161 -44.589 28.609 0.600 1.870
+ 1832 o val 191 43.723 -44.140 29.661 -0.550 1.550 0.000
+ 1833 n lys 192 45.333 -45.234 28.471 -0.400 1.830
+ 1834 h lys 192 45.598 -45.626 27.590 0.250 0.800
+ 1835 ca lys 192 46.246 -45.286 29.604 0.100 2.265
+ 1836 cb lys 192 46.384 -46.720 30.111 0.000 2.235
+ 1837 cg lys 192 47.153 -46.821 31.431 0.000 2.235
+ 1838 cd lys 192 46.419 -46.129 32.578 0.000 2.235
+ 1839 ce lys 192 47.097 -46.378 33.924 0.250 2.235
+ 1840 nz lys 192 46.067 -46.355 34.972 -0.300 1.650
+ 1841 hz1 lys 192 46.395 -46.913 35.787 0.350 0.600
+ 1842 hz2 lys 192 45.200 -46.783 34.586 0.350 0.600
+ 1843 hz3 lys 192 45.866 -45.378 35.267 0.350 0.600
+ 1844 c lys 192 47.601 -44.714 29.241 0.600 1.870
+ 1845 o lys 192 48.374 -45.304 28.496 -0.550 1.550 1.000
+ 1846 n gly 193 47.841 -43.525 29.815 -0.400 1.830
+ 1847 h gly 193 47.154 -43.093 30.398 0.250 0.800
+ 1848 ca gly 193 49.100 -42.855 29.510 0.100 2.235
+ 1849 c gly 193 48.886 -41.533 28.811 0.600 1.870
+ 1850 o gly 193 48.169 -40.661 29.289 -0.550 1.550 0.000
+ 1851 n arg 194 49.566 -41.427 27.654 -0.400 1.830
+ 1852 h arg 194 50.100 -42.197 27.305 0.250 0.800
+ 1853 ca arg 194 49.548 -40.137 26.966 0.100 2.265
+ 1854 cb arg 194 50.982 -39.624 26.793 0.000 2.235
+ 1855 cg arg 194 51.775 -39.667 28.105 0.000 2.235
+ 1856 cd arg 194 53.230 -39.227 27.964 0.100 2.235
+ 1857 ne arg 194 53.322 -37.800 27.662 -0.400 1.830
+ 1858 he arg 194 52.690 -37.155 28.093 0.300 0.800
+ 1859 cz arg 194 54.293 -37.323 26.859 0.500 1.870
+ 1860 nh1 arg 194 55.170 -38.132 26.266 -0.450 1.830
+ 1861 hh11 arg 194 55.128 -39.119 26.415 0.350 0.600
+ 1862 hh12 arg 194 55.876 -37.754 25.668 0.350 0.600
+ 1863 nh2 arg 194 54.367 -36.014 26.654 -0.450 1.830
+ 1864 hh21 arg 194 53.713 -35.407 27.107 0.350 0.600
+ 1865 hh22 arg 194 55.057 -35.631 26.039 0.350 0.600
+ 1866 c arg 194 48.794 -40.153 25.648 0.600 1.870
+ 1867 o arg 194 48.601 -41.186 25.019 -0.550 1.550 1.000
+ 1868 n thr 195 48.364 -38.932 25.282 -0.400 1.830
+ 1869 h thr 195 48.570 -38.155 25.874 0.250 0.800
+ 1870 ca thr 195 47.513 -38.758 24.104 0.100 2.265
+ 1871 cb thr 195 46.032 -38.721 24.495 0.250 2.265
+ 1872 og1 thr 195 45.869 -38.485 25.897 -0.650 1.550
+ 1873 hg1 thr 195 46.448 -37.769 26.130 0.400 0.760
+ 1874 cg2 thr 195 45.315 -40.002 24.078 0.000 2.165
+ 1875 c thr 195 47.889 -37.511 23.329 0.600 1.870
+ 1876 o thr 195 48.451 -36.577 23.883 -0.550 1.550 0.000
+ 1877 n trp 196 47.592 -37.545 22.015 -0.400 1.830
+ 1878 h trp 196 47.101 -38.315 21.609 0.250 0.800
+ 1879 ca trp 196 48.164 -36.480 21.187 0.100 2.265
+ 1880 cb trp 196 49.265 -37.048 20.282 0.000 2.235
+ 1881 cg trp 196 50.506 -37.350 21.093 -0.030 2.040
+ 1882 cd2 trp 196 50.866 -38.570 21.778 0.100 2.040
+ 1883 ce2 trp 196 52.132 -38.340 22.418 -0.040 2.040
+ 1884 ce3 trp 196 50.233 -39.826 21.906 -0.030 1.990
+ 1885 cd1 trp 196 51.562 -36.462 21.351 0.060 2.100
+ 1886 ne1 trp 196 52.518 -37.038 22.124 -0.360 1.720
+ 1887 he1 trp 196 53.339 -36.603 22.440 0.300 0.800
+ 1888 cz2 trp 196 52.736 -39.367 23.174 0.000 1.990
+ 1889 cz3 trp 196 50.848 -40.845 22.666 0.000 1.990
+ 1890 ch2 trp 196 52.091 -40.616 23.297 0.000 1.990
+ 1891 c trp 196 47.207 -35.615 20.382 0.600 1.870
+ 1892 o trp 196 47.598 -34.588 19.839 -0.550 1.550 0.000
+ 1893 n pthr 197 45.937 -36.062 20.326 -0.400 1.830
+ 1894 h pthr 197 45.685 -36.913 20.782 0.250 0.800
+ 1895 ca pthr 197 44.956 -35.317 19.533 0.100 2.265
+ 1896 cb pthr 197 43.700 -36.172 19.306 0.000 2.265
+ 1897 og1 pthr 197 44.069 -37.575 19.081 -0.460 1.600
+ 1898 po4 pthr 197 43.774 -38.618 20.200 0.900 1.900
+ 1899 oc1 pthr 197 42.242 -38.880 20.268 -0.620 1.660
+ 1900 oc2 pthr 197 44.549 -39.919 19.863 -0.620 1.660
+ 1901 ot pthr 197 44.243 -38.148 21.605 -0.600 1.600
+ 1902 ht pthr 197 44.087 -37.205 21.727 0.400 0.800
+ 1903 cg2 pthr 197 42.865 -35.685 18.114 0.000 2.165
+ 1904 c pthr 197 44.587 -33.964 20.133 0.600 1.870
+ 1905 o pthr 197 44.478 -33.802 21.342 -0.550 1.550 -1.000
+ 1906 n leu 198 44.404 -32.991 19.224 -0.400 1.830
+ 1907 h leu 198 44.491 -33.189 18.248 0.250 0.800
+ 1908 ca leu 198 43.955 -31.683 19.689 0.100 2.265
+ 1909 cb leu 198 44.607 -30.594 18.825 0.000 2.235
+ 1910 cg leu 198 44.810 -29.234 19.509 0.000 2.265
+ 1911 cd1 leu 198 45.969 -28.455 18.883 0.000 2.165
+ 1912 cd2 leu 198 43.535 -28.390 19.567 0.000 2.165
+ 1913 c leu 198 42.438 -31.595 19.745 0.600 1.870
+ 1914 o leu 198 41.773 -31.163 18.812 -0.550 1.550 0.000
+ 1915 n cys 199 41.929 -32.047 20.904 -0.400 1.830
+ 1916 h cys 199 42.543 -32.375 21.621 0.250 0.800
+ 1917 ca cys 199 40.481 -32.012 21.096 0.100 2.265
+ 1918 cb cys 199 39.944 -33.393 21.477 0.190 2.235
+ 1919 sg cys 199 40.302 -34.678 20.252 -0.300 1.890
+ 1920 hg cys 199 39.857 -35.859 20.691 0.110 0.800
+ 1921 c cys 199 40.058 -31.008 22.143 0.600 1.870
+ 1922 o cys 199 40.594 -30.967 23.246 -0.550 1.550 0.000
+ 1923 n gly 200 39.048 -30.215 21.735 -0.400 1.830
+ 1924 h gly 200 38.663 -30.306 20.817 0.250 0.800
+ 1925 ca gly 200 38.445 -29.304 22.703 0.100 2.235
+ 1926 c gly 200 38.453 -27.850 22.277 0.600 1.870
+ 1927 o gly 200 39.111 -27.445 21.326 -0.550 1.550 0.000
+ 1928 n thr 201 37.671 -27.085 23.061 -0.400 1.830
+ 1929 h thr 201 37.212 -27.511 23.839 0.250 0.800
+ 1930 ca thr 201 37.559 -25.637 22.870 0.100 2.265
+ 1931 cb thr 201 36.249 -25.184 23.541 0.250 2.265
+ 1932 og1 thr 201 35.148 -25.852 22.918 -0.650 1.550
+ 1933 hg1 thr 201 35.150 -25.583 22.008 0.400 0.760
+ 1934 cg2 thr 201 35.998 -23.674 23.526 0.000 2.165
+ 1935 c thr 201 38.782 -24.900 23.412 0.600 1.870
+ 1936 o thr 201 39.212 -25.146 24.532 -0.550 1.550 0.000
+ 1937 n pro 202 39.332 -23.987 22.557 -0.250 1.830
+ 1938 cd pro 202 38.824 -23.623 21.238 0.100 2.235
+ 1939 ca pro 202 40.564 -23.245 22.881 0.100 2.265
+ 1940 cb pro 202 40.689 -22.242 21.725 0.000 2.235
+ 1941 cg pro 202 39.310 -22.193 21.069 0.000 2.235
+ 1942 c pro 202 40.641 -22.602 24.256 0.600 1.870
+ 1943 o pro 202 41.682 -22.614 24.897 -0.550 1.550 0.000
+ 1944 n glu 203 39.489 -22.056 24.691 -0.400 1.830
+ 1945 h glu 203 38.666 -22.118 24.125 0.250 0.800
+ 1946 ca glu 203 39.466 -21.404 26.004 0.100 2.265
+ 1947 cb glu 203 38.129 -20.692 26.204 0.000 2.235
+ 1948 cg glu 203 37.851 -19.650 25.117 0.000 2.235
+ 1949 cd glu 203 36.421 -19.161 25.231 0.140 1.870
+ 1950 oe1 glu 203 35.513 -19.932 24.924 -0.570 1.660
+ 1951 oe2 glu 203 36.220 -18.012 25.618 -0.570 1.660
+ 1952 c glu 203 39.750 -22.335 27.176 0.600 1.870
+ 1953 o glu 203 40.403 -21.988 28.154 -0.550 1.550 -1.000
+ 1954 n tyr 204 39.227 -23.562 27.000 -0.400 1.830
+ 1955 h tyr 204 38.726 -23.766 26.159 0.250 0.800
+ 1956 ca tyr 204 39.408 -24.591 28.024 0.100 2.265
+ 1957 cb tyr 204 38.125 -25.421 28.153 0.000 2.235
+ 1958 cg tyr 204 37.087 -24.711 28.997 0.000 2.040
+ 1959 cd1 tyr 204 36.509 -23.502 28.553 0.000 1.990
+ 1960 ce1 tyr 204 35.554 -22.863 29.361 0.000 1.990
+ 1961 cd2 tyr 204 36.720 -25.298 30.224 0.000 1.990
+ 1962 ce2 tyr 204 35.757 -24.669 31.028 0.000 1.990
+ 1963 cz tyr 204 35.192 -23.457 30.587 0.250 2.040
+ 1964 oh tyr 204 34.257 -22.836 31.384 -0.650 1.550
+ 1965 hh tyr 204 34.066 -21.971 31.041 0.400 0.760
+ 1966 c tyr 204 40.607 -25.508 27.829 0.600 1.870
+ 1967 o tyr 204 40.731 -26.526 28.500 -0.550 1.550 0.000
+ 1968 n leu 205 41.481 -25.117 26.878 -0.400 1.830
+ 1969 h leu 205 41.370 -24.240 26.413 0.250 0.800
+ 1970 ca leu 205 42.619 -25.996 26.601 0.100 2.265
+ 1971 cb leu 205 43.154 -25.811 25.180 0.000 2.235
+ 1972 cg leu 205 42.227 -26.320 24.074 0.000 2.265
+ 1973 cd1 leu 205 42.843 -26.099 22.691 0.000 2.165
+ 1974 cd2 leu 205 41.813 -27.778 24.276 0.000 2.165
+ 1975 c leu 205 43.770 -25.891 27.581 0.600 1.870
+ 1976 o leu 205 44.087 -24.844 28.133 -0.550 1.550 0.000
+ 1977 n ala 206 44.390 -27.073 27.747 -0.400 1.830
+ 1978 h ala 206 44.075 -27.861 27.218 0.250 0.800
+ 1979 ca ala 206 45.593 -27.177 28.568 0.100 2.265
+ 1980 cb ala 206 45.655 -28.575 29.189 0.000 2.165
+ 1981 c ala 206 46.839 -26.930 27.734 0.600 1.870
+ 1982 o ala 206 46.861 -27.252 26.550 -0.550 1.550 0.000
+ 1983 n pro 207 47.882 -26.333 28.384 -0.250 1.830
+ 1984 cd pro 207 47.899 -25.868 29.770 0.100 2.235
+ 1985 ca pro 207 49.157 -26.053 27.699 0.100 2.265
+ 1986 cb pro 207 50.049 -25.526 28.829 0.000 2.235
+ 1987 cg pro 207 49.079 -24.908 29.829 0.000 2.235
+ 1988 c pro 207 49.788 -27.215 26.947 0.600 1.870
+ 1989 o pro 207 50.452 -27.036 25.936 -0.550 1.550 0.000
+ 1990 n glu 208 49.533 -28.421 27.493 -0.400 1.830
+ 1991 h glu 208 48.982 -28.465 28.330 0.250 0.800
+ 1992 ca glu 208 50.077 -29.640 26.881 0.100 2.265
+ 1993 cb glu 208 49.961 -30.847 27.818 0.000 2.235
+ 1994 cg glu 208 50.389 -30.598 29.270 0.000 2.235
+ 1995 cd glu 208 49.177 -30.296 30.138 0.140 1.870
+ 1996 oe1 glu 208 48.930 -29.126 30.414 -0.570 1.660
+ 1997 oe2 glu 208 48.488 -31.235 30.539 -0.570 1.660
+ 1998 c glu 208 49.497 -30.014 25.527 0.600 1.870
+ 1999 o glu 208 50.170 -30.588 24.679 -0.550 1.550 -1.000
+ 2000 n ile 209 48.209 -29.647 25.369 -0.400 1.830
+ 2001 h ile 209 47.752 -29.136 26.097 0.250 0.800
+ 2002 ca ile 209 47.535 -29.875 24.089 0.100 2.265
+ 2003 cb ile 209 46.008 -29.866 24.279 0.000 2.265
+ 2004 cg2 ile 209 45.306 -30.337 23.003 0.000 2.165
+ 2005 cg1 ile 209 45.574 -30.736 25.459 0.000 2.235
+ 2006 cd1 ile 209 44.063 -30.682 25.675 0.000 2.165
+ 2007 c ile 209 47.956 -28.853 23.040 0.600 1.870
+ 2008 o ile 209 48.172 -29.152 21.871 -0.550 1.550 0.000
+ 2009 n ile 210 48.099 -27.615 23.555 -0.400 1.830
+ 2010 h ile 210 47.906 -27.465 24.526 0.250 0.800
+ 2011 ca ile 210 48.564 -26.511 22.712 0.100 2.265
+ 2012 cb ile 210 48.493 -25.204 23.515 0.000 2.265
+ 2013 cg2 ile 210 48.964 -24.006 22.680 0.000 2.165
+ 2014 cg1 ile 210 47.061 -24.978 24.003 0.000 2.235
+ 2015 cd1 ile 210 46.956 -23.765 24.923 0.000 2.165
+ 2016 c ile 210 49.954 -26.736 22.133 0.600 1.870
+ 2017 o ile 210 50.221 -26.476 20.966 -0.550 1.550 0.000
+ 2018 n leu 211 50.820 -27.265 23.017 -0.400 1.830
+ 2019 h leu 211 50.522 -27.482 23.947 0.250 0.800
+ 2020 ca leu 211 52.177 -27.568 22.565 0.100 2.265
+ 2021 cb leu 211 53.174 -27.378 23.709 0.000 2.235
+ 2022 cg leu 211 53.125 -26.016 24.409 0.000 2.265
+ 2023 cd1 leu 211 54.003 -26.008 25.661 0.000 2.165
+ 2024 cd2 leu 211 53.446 -24.848 23.474 0.000 2.165
+ 2025 c leu 211 52.351 -28.947 21.946 0.600 1.870
+ 2026 o leu 211 53.437 -29.301 21.504 -0.550 1.550 0.000
+ 2027 n ser 212 51.231 -29.711 21.940 -0.400 1.830
+ 2028 h ser 212 50.379 -29.322 22.293 0.250 0.800
+ 2029 ca ser 212 51.185 -31.069 21.381 0.100 2.265
+ 2030 cb ser 212 51.020 -31.035 19.853 0.250 2.235
+ 2031 og ser 212 52.182 -30.483 19.225 -0.650 1.550
+ 2032 hg ser 212 52.373 -29.663 19.660 0.400 0.760
+ 2033 c ser 212 52.279 -32.026 21.838 0.600 1.870
+ 2034 o ser 212 52.972 -32.668 21.058 -0.550 1.550 0.000
+ 2035 n lys 213 52.397 -32.071 23.178 -0.400 1.830
+ 2036 h lys 213 51.751 -31.564 23.750 0.250 0.800
+ 2037 ca lys 213 53.471 -32.858 23.782 0.100 2.265
+ 2038 cb lys 213 53.963 -32.158 25.047 0.000 2.235
+ 2039 cg lys 213 54.465 -30.738 24.783 0.000 2.235
+ 2040 cd lys 213 54.812 -29.980 26.065 0.000 2.235
+ 2041 ce lys 213 55.950 -30.622 26.861 0.250 2.235
+ 2042 nz lys 213 56.222 -29.803 28.051 -0.300 1.650
+ 2043 hz1 lys 213 55.369 -29.765 28.644 0.350 0.600
+ 2044 hz2 lys 213 56.480 -28.841 27.752 0.350 0.600
+ 2045 hz3 lys 213 57.004 -30.219 28.596 0.350 0.600
+ 2046 c lys 213 53.102 -34.294 24.102 0.600 1.870
+ 2047 o lys 213 53.909 -35.208 23.983 -0.550 1.550 1.000
+ 2048 n gly 214 51.838 -34.433 24.544 -0.400 1.830
+ 2049 h gly 214 51.212 -33.653 24.522 0.250 0.800
+ 2050 ca gly 214 51.397 -35.723 25.062 0.100 2.235
+ 2051 c gly 214 50.792 -35.568 26.437 0.600 1.870
+ 2052 o gly 214 51.480 -35.494 27.449 -0.550 1.550 0.000
+ 2053 n tyr 215 49.453 -35.486 26.405 -0.400 1.830
+ 2054 h tyr 215 48.966 -35.609 25.541 0.250 0.800
+ 2055 ca tyr 215 48.719 -35.148 27.620 0.100 2.265
+ 2056 cb tyr 215 47.744 -33.999 27.322 0.000 2.235
+ 2057 cg tyr 215 46.715 -34.385 26.277 0.000 2.040
+ 2058 cd1 tyr 215 45.532 -35.036 26.686 0.000 1.990
+ 2059 ce1 tyr 215 44.614 -35.457 25.712 0.000 1.990
+ 2060 cd2 tyr 215 46.973 -34.092 24.922 0.000 1.990
+ 2061 ce2 tyr 215 46.050 -34.505 23.949 0.000 1.990
+ 2062 cz tyr 215 44.894 -35.201 24.357 0.250 2.040
+ 2063 oh tyr 215 44.010 -35.652 23.401 -0.650 1.550
+ 2064 hh tyr 215 44.122 -35.133 22.617 0.400 0.760
+ 2065 c tyr 215 48.015 -36.327 28.266 0.600 1.870
+ 2066 o tyr 215 47.643 -37.294 27.615 -0.550 1.550 0.000
+ 2067 n asn 216 47.846 -36.183 29.591 -0.400 1.830
+ 2068 h asn 216 48.204 -35.370 30.051 0.250 0.800
+ 2069 ca asn 216 47.120 -37.211 30.334 0.100 2.265
+ 2070 cb asn 216 48.066 -37.909 31.333 0.000 2.235
+ 2071 cg asn 216 48.636 -36.952 32.366 0.550 1.870
+ 2072 od1 asn 216 48.010 -36.637 33.372 -0.550 1.550
+ 2073 nd2 asn 216 49.874 -36.522 32.076 -0.600 1.830
+ 2074 hd21 asn 216 50.356 -35.917 32.709 0.300 0.800
+ 2075 hd22 asn 216 50.328 -36.802 31.230 0.300 0.800
+ 2076 c asn 216 45.846 -36.667 30.967 0.600 1.870
+ 2077 o asn 216 45.391 -35.584 30.621 -0.550 1.550 0.000
+ 2078 n lys 217 45.303 -37.453 31.925 -0.400 1.830
+ 2079 h lys 217 45.717 -38.339 32.124 0.250 0.800
+ 2080 ca lys 217 44.095 -37.042 32.654 0.100 2.265
+ 2081 cb lys 217 43.619 -38.196 33.533 0.000 2.235
+ 2082 cg lys 217 44.650 -38.633 34.576 0.000 2.235
+ 2083 cd lys 217 44.213 -39.901 35.303 0.000 2.235
+ 2084 ce lys 217 43.977 -41.065 34.339 0.250 2.235
+ 2085 nz lys 217 43.580 -42.235 35.129 -0.300 1.650
+ 2086 hz1 lys 217 42.621 -42.106 35.512 0.350 0.600
+ 2087 hz2 lys 217 44.243 -42.341 35.920 0.350 0.600
+ 2088 hz3 lys 217 43.601 -43.086 34.532 0.350 0.600
+ 2089 c lys 217 44.160 -35.752 33.466 0.600 1.870
+ 2090 o lys 217 43.151 -35.253 33.952 -0.550 1.550 1.000
+ 2091 n ala 218 45.399 -35.217 33.560 -0.400 1.830
+ 2092 h ala 218 46.177 -35.722 33.188 0.250 0.800
+ 2093 ca ala 218 45.614 -33.901 34.162 0.100 2.265
+ 2094 cb ala 218 47.111 -33.597 34.251 0.000 2.165
+ 2095 c ala 218 44.943 -32.743 33.437 0.600 1.870
+ 2096 o ala 218 44.733 -31.676 34.001 -0.550 1.550 0.000
+ 2097 n val 219 44.596 -33.015 32.161 -0.400 1.830
+ 2098 h val 219 44.819 -33.911 31.774 0.250 0.800
+ 2099 ca val 219 43.846 -32.042 31.364 0.100 2.265
+ 2100 cb val 219 43.872 -32.481 29.892 0.000 2.265
+ 2101 cg1 val 219 42.931 -31.692 28.977 0.000 2.165
+ 2102 cg2 val 219 45.314 -32.402 29.398 0.000 2.165
+ 2103 c val 219 42.433 -31.774 31.862 0.600 1.870
+ 2104 o val 219 41.905 -30.680 31.709 -0.550 1.550 0.000
+ 2105 n asp 220 41.856 -32.810 32.498 -0.400 1.830
+ 2106 h asp 220 42.330 -33.682 32.622 0.250 0.800
+ 2107 ca asp 220 40.531 -32.583 33.077 0.100 2.265
+ 2108 cb asp 220 39.808 -33.909 33.302 0.000 2.235
+ 2109 cg asp 220 39.567 -34.594 31.972 0.140 1.870
+ 2110 od1 asp 220 38.751 -34.102 31.194 -0.570 1.660
+ 2111 od2 asp 220 40.200 -35.613 31.719 -0.570 1.660
+ 2112 c asp 220 40.536 -31.743 34.341 0.600 1.870
+ 2113 o asp 220 39.545 -31.124 34.705 -0.550 1.550 -1.000
+ 2114 n trp 221 41.725 -31.723 34.975 -0.400 1.830
+ 2115 h trp 221 42.492 -32.252 34.616 0.250 0.800
+ 2116 ca trp 221 41.907 -30.850 36.133 0.100 2.265
+ 2117 cb trp 221 42.984 -31.422 37.057 0.000 2.235
+ 2118 cg trp 221 42.621 -32.836 37.450 -0.030 2.040
+ 2119 cd2 trp 221 41.429 -33.302 38.127 0.100 2.040
+ 2120 ce2 trp 221 41.561 -34.721 38.284 -0.040 2.040
+ 2121 ce3 trp 221 40.275 -32.641 38.607 -0.030 1.990
+ 2122 cd1 trp 221 43.397 -33.987 37.230 0.060 2.100
+ 2123 ne1 trp 221 42.778 -35.095 37.717 -0.360 1.720
+ 2124 he1 trp 221 43.130 -36.006 37.674 0.300 0.800
+ 2125 cz2 trp 221 40.539 -35.459 38.924 0.000 1.990
+ 2126 cz3 trp 221 39.261 -33.388 39.244 0.000 1.990
+ 2127 ch2 trp 221 39.391 -34.786 39.402 0.000 1.990
+ 2128 c trp 221 42.200 -29.403 35.776 0.600 1.870
+ 2129 o trp 221 41.803 -28.479 36.476 -0.550 1.550 0.000
+ 2130 n trp 222 42.870 -29.248 34.613 -0.400 1.830
+ 2131 h trp 222 43.198 -30.053 34.121 0.250 0.800
+ 2132 ca trp 222 42.968 -27.914 34.016 0.100 2.265
+ 2133 cb trp 222 43.946 -27.937 32.827 0.000 2.235
+ 2134 cg trp 222 44.173 -26.550 32.260 -0.030 2.040
+ 2135 cd2 trp 222 45.248 -25.628 32.549 0.100 2.040
+ 2136 ce2 trp 222 45.010 -24.440 31.781 -0.040 2.040
+ 2137 ce3 trp 222 46.383 -25.708 33.386 -0.030 1.990
+ 2138 cd1 trp 222 43.358 -25.872 31.335 0.060 2.100
+ 2139 ne1 trp 222 43.845 -24.637 31.049 -0.360 1.720
+ 2140 he1 trp 222 43.442 -23.993 30.431 0.300 0.800
+ 2141 cz2 trp 222 45.909 -23.353 31.862 0.000 1.990
+ 2142 cz3 trp 222 47.274 -24.614 33.454 0.000 1.990
+ 2143 ch2 trp 222 47.040 -23.443 32.701 0.000 1.990
+ 2144 c trp 222 41.600 -27.378 33.613 0.600 1.870
+ 2145 o trp 222 41.254 -26.235 33.882 -0.550 1.550 0.000
+ 2146 n ala 223 40.827 -28.296 32.990 -0.400 1.830
+ 2147 h ala 223 41.192 -29.214 32.841 0.250 0.800
+ 2148 ca ala 223 39.459 -27.987 32.569 0.100 2.265
+ 2149 cb ala 223 38.871 -29.156 31.773 0.000 2.165
+ 2150 c ala 223 38.511 -27.635 33.703 0.600 1.870
+ 2151 o ala 223 37.573 -26.864 33.537 -0.550 1.550 0.000
+ 2152 n leu 224 38.828 -28.219 34.878 -0.400 1.830
+ 2153 h leu 224 39.603 -28.852 34.921 0.250 0.800
+ 2154 ca leu 224 38.083 -27.855 36.081 0.100 2.265
+ 2155 cb leu 224 38.260 -28.933 37.158 0.000 2.235
+ 2156 cg leu 224 37.442 -28.718 38.440 0.000 2.265
+ 2157 cd1 leu 224 35.946 -28.519 38.176 0.000 2.165
+ 2158 cd2 leu 224 37.702 -29.830 39.454 0.000 2.165
+ 2159 c leu 224 38.407 -26.465 36.607 0.600 1.870
+ 2160 o leu 224 37.526 -25.731 37.032 -0.550 1.550 0.000
+ 2161 n gly 225 39.709 -26.120 36.533 -0.400 1.830
+ 2162 h gly 225 40.381 -26.762 36.161 0.250 0.800
+ 2163 ca gly 225 40.112 -24.789 36.998 0.100 2.235
+ 2164 c gly 225 39.475 -23.630 36.250 0.600 1.870
+ 2165 o gly 225 38.849 -22.750 36.829 -0.550 1.550 0.000
+ 2166 n val 226 39.641 -23.708 34.916 -0.400 1.830
+ 2167 h val 226 40.217 -24.443 34.556 0.250 0.800
+ 2168 ca val 226 38.984 -22.747 34.024 0.100 2.265
+ 2169 cb val 226 39.542 -22.921 32.588 0.000 2.265
+ 2170 cg1 val 226 39.426 -24.356 32.091 0.000 2.165
+ 2171 cg2 val 226 38.972 -21.937 31.564 0.000 2.165
+ 2172 c val 226 37.454 -22.734 34.099 0.600 1.870
+ 2173 o val 226 36.822 -21.715 33.849 -0.550 1.550 0.000
+ 2174 n leu 227 36.896 -23.894 34.517 -0.400 1.830
+ 2175 h leu 227 37.471 -24.701 34.660 0.250 0.800
+ 2176 ca leu 227 35.458 -23.957 34.800 0.100 2.265
+ 2177 cb leu 227 34.995 -25.414 34.883 0.000 2.235
+ 2178 cg leu 227 33.472 -25.580 34.897 0.000 2.265
+ 2179 cd1 leu 227 32.857 -25.361 33.514 0.000 2.165
+ 2180 cd2 leu 227 33.043 -26.907 35.522 0.000 2.165
+ 2181 c leu 227 35.000 -23.210 36.047 0.600 1.870
+ 2182 o leu 227 33.944 -22.589 36.059 -0.550 1.550 0.000
+ 2183 n ile 228 35.831 -23.302 37.108 -0.400 1.830
+ 2184 h ile 228 36.710 -23.777 37.031 0.250 0.800
+ 2185 ca ile 228 35.428 -22.651 38.359 0.100 2.265
+ 2186 cb ile 228 36.197 -23.225 39.566 0.000 2.265
+ 2187 cg2 ile 228 35.645 -22.665 40.882 0.000 2.165
+ 2188 cg1 ile 228 36.108 -24.751 39.605 0.000 2.235
+ 2189 cd1 ile 228 37.024 -25.376 40.660 0.000 2.165
+ 2190 c ile 228 35.533 -21.133 38.296 0.600 1.870
+ 2191 o ile 228 34.699 -20.402 38.816 -0.550 1.550 0.000
+ 2192 n tyr 229 36.583 -20.694 37.572 -0.400 1.830
+ 2193 h tyr 229 37.230 -21.355 37.193 0.250 0.800
+ 2194 ca tyr 229 36.702 -19.267 37.268 0.100 2.265
+ 2195 cb tyr 229 38.072 -19.022 36.620 0.000 2.235
+ 2196 cg tyr 229 38.440 -17.558 36.478 0.000 2.040
+ 2197 cd1 tyr 229 37.700 -16.738 35.606 0.000 1.990
+ 2198 ce1 tyr 229 38.078 -15.404 35.420 0.000 1.990
+ 2199 cd2 tyr 229 39.550 -17.057 37.191 0.000 1.990
+ 2200 ce2 tyr 229 39.937 -15.719 37.002 0.000 1.990
+ 2201 cz tyr 229 39.197 -14.910 36.113 0.250 2.040
+ 2202 oh tyr 229 39.572 -13.597 35.911 -0.650 1.550
+ 2203 hh tyr 229 40.367 -13.417 36.393 0.400 0.760
+ 2204 c tyr 229 35.545 -18.768 36.409 0.600 1.870
+ 2205 o tyr 229 34.959 -17.722 36.663 -0.550 1.550 0.000
+ 2206 n glu 230 35.218 -19.608 35.401 -0.400 1.830
+ 2207 h glu 230 35.777 -20.422 35.243 0.250 0.800
+ 2208 ca glu 230 34.056 -19.335 34.550 0.100 2.265
+ 2209 cb glu 230 33.871 -20.462 33.528 0.000 2.235
+ 2210 cg glu 230 32.689 -20.324 32.556 0.000 2.235
+ 2211 cd glu 230 32.895 -19.168 31.601 0.140 1.870
+ 2212 oe1 glu 230 33.542 -19.364 30.573 -0.570 1.660
+ 2213 oe2 glu 230 32.397 -18.085 31.884 -0.570 1.660
+ 2214 c glu 230 32.759 -19.121 35.305 0.600 1.870
+ 2215 o glu 230 31.992 -18.210 35.024 -0.550 1.550 -1.000
+ 2216 n met 231 32.558 -20.003 36.298 -0.400 1.830
+ 2217 h met 231 33.249 -20.695 36.508 0.250 0.800
+ 2218 ca met 231 31.330 -19.877 37.079 0.100 2.265
+ 2219 cb met 231 31.056 -21.162 37.856 0.000 2.235
+ 2220 cg met 231 30.729 -22.334 36.930 0.060 2.235
+ 2221 sd met 231 30.268 -23.828 37.819 -0.120 1.970
+ 2222 ce met 231 31.847 -24.159 38.615 0.060 2.165
+ 2223 c met 231 31.283 -18.676 38.000 0.600 1.870
+ 2224 o met 231 30.304 -17.945 38.033 -0.550 1.550 0.000
+ 2225 n ala 232 32.390 -18.507 38.746 -0.400 1.830
+ 2226 h ala 232 33.192 -19.081 38.579 0.250 0.800
+ 2227 ca ala 232 32.379 -17.499 39.807 0.100 2.265
+ 2228 cb ala 232 33.442 -17.823 40.859 0.000 2.165
+ 2229 c ala 232 32.545 -16.055 39.360 0.600 1.870
+ 2230 o ala 232 32.163 -15.120 40.055 -0.550 1.550 0.000
+ 2231 n ala 233 33.135 -15.918 38.158 -0.400 1.830
+ 2232 h ala 233 33.397 -16.721 37.622 0.250 0.800
+ 2233 ca ala 233 33.352 -14.569 37.642 0.100 2.265
+ 2234 cb ala 233 34.817 -14.382 37.244 0.000 2.165
+ 2235 c ala 233 32.470 -14.203 36.461 0.600 1.870
+ 2236 o ala 233 32.189 -13.036 36.210 -0.550 1.550 0.000
+ 2237 n gly 234 32.044 -15.265 35.749 -0.400 1.830
+ 2238 h gly 234 32.338 -16.191 35.986 0.250 0.800
+ 2239 ca gly 234 31.220 -15.027 34.564 0.100 2.235
+ 2240 c gly 234 31.988 -14.949 33.254 0.600 1.870
+ 2241 o gly 234 31.427 -14.646 32.207 -0.550 1.550 0.000
+ 2242 n tyr 235 33.301 -15.235 33.367 -0.400 1.830
+ 2243 h tyr 235 33.692 -15.453 34.260 0.250 0.800
+ 2244 ca tyr 235 34.171 -15.203 32.193 0.100 2.265
+ 2245 cb tyr 235 34.586 -13.746 31.863 0.000 2.235
+ 2246 cg tyr 235 35.361 -13.060 32.971 0.000 2.040
+ 2247 cd1 tyr 235 34.666 -12.317 33.950 0.000 1.990
+ 2248 ce1 tyr 235 35.394 -11.665 34.960 0.000 1.990
+ 2249 cd2 tyr 235 36.767 -13.162 32.977 0.000 1.990
+ 2250 ce2 tyr 235 37.494 -12.508 33.983 0.000 1.990
+ 2251 cz tyr 235 36.800 -11.780 34.969 0.250 2.040
+ 2252 oh tyr 235 37.522 -11.170 35.976 -0.650 1.550
+ 2253 hh tyr 235 38.325 -11.659 36.118 0.400 0.760
+ 2254 c tyr 235 35.362 -16.125 32.394 0.600 1.870
+ 2255 o tyr 235 35.793 -16.333 33.520 -0.550 1.550 0.000
+ 2256 n pro 236 35.886 -16.686 31.273 -0.250 1.830
+ 2257 cd pro 236 35.355 -16.597 29.912 0.100 2.235
+ 2258 ca pro 236 37.107 -17.503 31.366 0.100 2.265
+ 2259 cb pro 236 37.101 -18.217 30.004 0.000 2.235
+ 2260 cg pro 236 36.427 -17.238 29.043 0.000 2.235
+ 2261 c pro 236 38.347 -16.640 31.602 0.600 1.870
+ 2262 o pro 236 38.393 -15.484 31.197 -0.550 1.550 0.000
+ 2263 n pro 237 39.366 -17.242 32.280 -0.250 1.830
+ 2264 cd pro 237 39.367 -18.580 32.864 0.100 2.235
+ 2265 ca pro 237 40.637 -16.529 32.494 0.100 2.265
+ 2266 cb pro 237 41.501 -17.545 33.248 0.000 2.235
+ 2267 cg pro 237 40.544 -18.580 33.831 0.000 2.235
+ 2268 c pro 237 41.320 -16.100 31.205 0.600 1.870
+ 2269 o pro 237 41.811 -14.987 31.060 -0.550 1.550 0.000
+ 2270 n phe 238 41.331 -17.079 30.282 -0.400 1.830
+ 2271 h phe 238 40.842 -17.932 30.452 0.250 0.800
+ 2272 ca phe 238 42.071 -16.903 29.041 0.100 2.265
+ 2273 cb phe 238 42.862 -18.176 28.735 0.000 2.235
+ 2274 cg phe 238 43.747 -18.543 29.910 0.000 2.040
+ 2275 cd1 phe 238 43.487 -19.744 30.606 0.000 1.990
+ 2276 cd2 phe 238 44.807 -17.691 30.297 0.000 1.990
+ 2277 ce1 phe 238 44.288 -20.095 31.710 0.000 1.990
+ 2278 ce2 phe 238 45.609 -18.040 31.401 0.000 1.990
+ 2279 cz phe 238 45.339 -19.237 32.097 0.000 1.990
+ 2280 c phe 238 41.185 -16.503 27.883 0.600 1.870
+ 2281 o phe 238 40.721 -17.320 27.095 -0.550 1.550 0.000
+ 2282 n phe 239 40.972 -15.177 27.835 -0.400 1.830
+ 2283 h phe 239 41.407 -14.573 28.505 0.250 0.800
+ 2284 ca phe 239 40.060 -14.662 26.822 0.100 2.265
+ 2285 cb phe 239 38.834 -14.051 27.513 0.000 2.235
+ 2286 cg phe 239 37.745 -13.743 26.509 0.000 2.040
+ 2287 cd1 phe 239 37.482 -12.398 26.168 0.000 1.990
+ 2288 cd2 phe 239 37.018 -14.803 25.923 0.000 1.990
+ 2289 ce1 phe 239 36.487 -12.108 25.213 0.000 1.990
+ 2290 ce2 phe 239 36.023 -14.514 24.968 0.000 1.990
+ 2291 cz phe 239 35.773 -13.170 24.619 0.000 1.990
+ 2292 c phe 239 40.707 -13.690 25.850 0.600 1.870
+ 2293 o phe 239 41.442 -12.782 26.220 -0.550 1.550 0.000
+ 2294 n ala 240 40.364 -13.945 24.572 -0.400 1.830
+ 2295 h ala 240 39.811 -14.755 24.379 0.250 0.800
+ 2296 ca ala 240 40.769 -13.070 23.473 0.100 2.265
+ 2297 cb ala 240 42.205 -13.373 23.035 0.000 2.165
+ 2298 c ala 240 39.840 -13.253 22.288 0.600 1.870
+ 2299 o ala 240 38.977 -14.124 22.289 -0.550 1.550 0.000
+ 2300 n asp 241 40.058 -12.385 21.278 -0.400 1.830
+ 2301 h asp 241 40.793 -11.709 21.342 0.250 0.800
+ 2302 ca asp 241 39.228 -12.446 20.072 0.100 2.265
+ 2303 cb asp 241 39.428 -11.151 19.269 0.000 2.235
+ 2304 cg asp 241 38.449 -11.052 18.114 0.140 1.870
+ 2305 od1 asp 241 38.833 -11.371 16.992 -0.570 1.660
+ 2306 od2 asp 241 37.310 -10.650 18.345 -0.570 1.660
+ 2307 c asp 241 39.492 -13.685 19.225 0.600 1.870
+ 2308 o asp 241 38.607 -14.485 18.942 -0.550 1.550 -1.000
+ 2309 n gln 242 40.778 -13.803 18.847 -0.400 1.830
+ 2310 h gln 242 41.462 -13.133 19.134 0.250 0.800
+ 2311 ca gln 242 41.171 -14.974 18.070 0.100 2.265
+ 2312 cb gln 242 42.016 -14.536 16.865 0.000 2.235
+ 2313 cg gln 242 41.214 -13.766 15.808 0.000 2.235
+ 2314 cd gln 242 40.095 -14.642 15.274 0.550 1.870
+ 2315 oe1 gln 242 38.920 -14.456 15.567 -0.550 1.550
+ 2316 ne2 gln 242 40.522 -15.630 14.471 -0.600 1.830
+ 2317 he21 gln 242 41.491 -15.734 14.246 0.300 0.800
+ 2318 he22 gln 242 39.862 -16.278 14.093 0.300 0.800
+ 2319 c gln 242 41.873 -16.018 18.916 0.600 1.870
+ 2320 o gln 242 42.580 -15.699 19.868 -0.550 1.550 0.000
+ 2321 n pro 243 41.646 -17.306 18.537 -0.250 1.830
+ 2322 cd pro 243 40.824 -17.780 17.424 0.100 2.235
+ 2323 ca pro 243 42.221 -18.418 19.304 0.100 2.265
+ 2324 cb pro 243 41.655 -19.656 18.598 0.000 2.235
+ 2325 cg pro 243 41.322 -19.195 17.181 0.000 2.235
+ 2326 c pro 243 43.738 -18.424 19.432 0.600 1.870
+ 2327 o pro 243 44.276 -18.997 20.369 -0.550 1.550 0.000
+ 2328 n ile 244 44.409 -17.748 18.474 -0.400 1.830
+ 2329 h ile 244 43.918 -17.262 17.751 0.250 0.800
+ 2330 ca ile 244 45.869 -17.672 18.561 0.100 2.265
+ 2331 cb ile 244 46.449 -17.257 17.193 0.000 2.265
+ 2332 cg2 ile 244 45.961 -15.864 16.770 0.000 2.165
+ 2333 cg1 ile 244 47.979 -17.335 17.137 0.000 2.235
+ 2334 cd1 ile 244 48.519 -18.745 17.396 0.000 2.165
+ 2335 c ile 244 46.398 -16.841 19.729 0.600 1.870
+ 2336 o ile 244 47.402 -17.173 20.349 -0.550 1.550 0.000
+ 2337 n gln 245 45.637 -15.773 20.044 -0.400 1.830
+ 2338 h gln 245 44.814 -15.550 19.518 0.250 0.800
+ 2339 ca gln 245 45.997 -15.031 21.249 0.100 2.265
+ 2340 cb gln 245 45.472 -13.589 21.223 0.000 2.235
+ 2341 cg gln 245 46.092 -12.646 20.180 0.000 2.235
+ 2342 cd gln 245 45.523 -12.887 18.795 0.550 1.870
+ 2343 oe1 gln 245 44.468 -13.484 18.620 -0.550 1.550
+ 2344 ne2 gln 245 46.280 -12.376 17.809 -0.600 1.830
+ 2345 he21 gln 245 47.129 -11.891 18.023 0.300 0.800
+ 2346 he22 gln 245 46.007 -12.468 16.851 0.300 0.800
+ 2347 c gln 245 45.567 -15.722 22.533 0.600 1.870
+ 2348 o gln 245 46.178 -15.546 23.579 -0.550 1.550 0.000
+ 2349 n ile 246 44.504 -16.548 22.405 -0.400 1.830
+ 2350 h ile 246 44.039 -16.631 21.522 0.250 0.800
+ 2351 ca ile 246 44.103 -17.371 23.553 0.100 2.265
+ 2352 cb ile 246 42.762 -18.079 23.283 0.000 2.265
+ 2353 cg2 ile 246 42.324 -18.924 24.487 0.000 2.165
+ 2354 cg1 ile 246 41.680 -17.052 22.949 0.000 2.235
+ 2355 cd1 ile 246 40.337 -17.671 22.561 0.000 2.165
+ 2356 c ile 246 45.175 -18.366 23.979 0.600 1.870
+ 2357 o ile 246 45.499 -18.484 25.155 -0.550 1.550 0.000
+ 2358 n tyr 247 45.745 -19.042 22.956 -0.400 1.830
+ 2359 h tyr 247 45.426 -18.886 22.021 0.250 0.800
+ 2360 ca tyr 247 46.833 -19.993 23.213 0.100 2.265
+ 2361 cb tyr 247 47.361 -20.620 21.915 0.000 2.235
+ 2362 cg tyr 247 46.292 -21.297 21.083 0.000 2.040
+ 2363 cd1 tyr 247 45.257 -22.038 21.697 0.000 1.990
+ 2364 ce1 tyr 247 44.282 -22.645 20.889 0.000 1.990
+ 2365 cd2 tyr 247 46.380 -21.167 19.683 0.000 1.990
+ 2366 ce2 tyr 247 45.406 -21.774 18.875 0.000 1.990
+ 2367 cz tyr 247 44.370 -22.505 19.488 0.250 2.040
+ 2368 oh tyr 247 43.417 -23.102 18.686 -0.650 1.550
+ 2369 hh tyr 247 42.809 -23.600 19.217 0.400 0.760
+ 2370 c tyr 247 48.014 -19.391 23.950 0.600 1.870
+ 2371 o tyr 247 48.587 -19.987 24.854 -0.550 1.550 0.000
+ 2372 n glu 248 48.324 -18.155 23.510 -0.400 1.830
+ 2373 h glu 248 47.783 -17.763 22.764 0.250 0.800
+ 2374 ca glu 248 49.451 -17.411 24.066 0.100 2.265
+ 2375 cb glu 248 49.611 -16.114 23.271 0.000 2.235
+ 2376 cg glu 248 50.947 -15.393 23.471 0.000 2.235
+ 2377 cd glu 248 50.991 -14.152 22.599 0.140 1.870
+ 2378 oe1 glu 248 51.049 -14.288 21.377 -0.570 1.660
+ 2379 oe2 glu 248 50.971 -13.051 23.146 -0.570 1.660
+ 2380 c glu 248 49.380 -17.154 25.566 0.600 1.870
+ 2381 o glu 248 50.364 -17.265 26.286 -0.550 1.550 -1.000
+ 2382 n lys 249 48.149 -16.830 26.003 -0.400 1.830
+ 2383 h lys 249 47.377 -16.825 25.366 0.250 0.800
+ 2384 ca lys 249 47.984 -16.581 27.434 0.100 2.265
+ 2385 cb lys 249 46.909 -15.515 27.673 0.000 2.235
+ 2386 cg lys 249 45.553 -15.826 27.032 0.000 2.235
+ 2387 cd lys 249 44.549 -14.677 27.158 0.000 2.235
+ 2388 ce lys 249 45.060 -13.352 26.582 0.250 2.235
+ 2389 nz lys 249 45.305 -13.473 25.137 -0.300 1.650
+ 2390 hz1 lys 249 44.400 -13.586 24.638 0.350 0.600
+ 2391 hz2 lys 249 45.905 -14.303 24.950 0.350 0.600
+ 2392 hz3 lys 249 45.790 -12.621 24.791 0.350 0.600
+ 2393 c lys 249 47.803 -17.806 28.318 0.600 1.870
+ 2394 o lys 249 48.041 -17.755 29.518 -0.550 1.550 1.000
+ 2395 n ile 250 47.411 -18.924 27.668 -0.400 1.830
+ 2396 h ile 250 47.227 -18.911 26.685 0.250 0.800
+ 2397 ca ile 250 47.348 -20.180 28.422 0.100 2.265
+ 2398 cb ile 250 46.513 -21.235 27.674 0.000 2.265
+ 2399 cg2 ile 250 46.380 -22.514 28.506 0.000 2.165
+ 2400 cg1 ile 250 45.119 -20.712 27.333 0.000 2.235
+ 2401 cd1 ile 250 44.258 -21.713 26.560 0.000 2.165
+ 2402 c ile 250 48.722 -20.739 28.771 0.600 1.870
+ 2403 o ile 250 48.995 -21.114 29.906 -0.550 1.550 0.000
+ 2404 n val 251 49.584 -20.759 27.735 -0.400 1.830
+ 2405 h val 251 49.291 -20.416 26.842 0.250 0.800
+ 2406 ca val 251 50.943 -21.257 27.965 0.100 2.265
+ 2407 cb val 251 51.624 -21.600 26.624 0.000 2.265
+ 2408 cg1 val 251 51.789 -20.373 25.725 0.000 2.165
+ 2409 cg2 val 251 52.943 -22.355 26.818 0.000 2.165
+ 2410 c val 251 51.806 -20.360 28.854 0.600 1.870
+ 2411 o val 251 52.700 -20.816 29.558 -0.550 1.550 0.000
+ 2412 n ser 252 51.459 -19.057 28.830 -0.400 1.830
+ 2413 h ser 252 50.724 -18.736 28.230 0.250 0.800
+ 2414 ca ser 252 52.104 -18.152 29.783 0.100 2.265
+ 2415 cb ser 252 52.004 -16.705 29.291 0.250 2.235
+ 2416 og ser 252 50.628 -16.312 29.213 -0.650 1.550
+ 2417 hg ser 252 50.252 -16.458 30.072 0.400 0.760
+ 2418 c ser 252 51.569 -18.265 31.203 0.600 1.870
+ 2419 o ser 252 52.268 -18.028 32.181 -0.550 1.550 0.000
+ 2420 n gly 253 50.273 -18.632 31.257 -0.400 1.830
+ 2421 h gly 253 49.758 -18.760 30.409 0.250 0.800
+ 2422 ca gly 253 49.611 -18.738 32.555 0.100 2.235
+ 2423 c gly 253 49.259 -17.394 33.153 0.600 1.870
+ 2424 o gly 253 49.620 -17.073 34.278 -0.550 1.550 0.000
+ 2425 n lys 254 48.541 -16.607 32.331 -0.400 1.830
+ 2426 h lys 254 48.219 -16.948 31.446 0.250 0.800
+ 2427 ca lys 254 48.179 -15.286 32.835 0.100 2.265
+ 2428 cb lys 254 48.331 -14.240 31.730 0.000 2.235
+ 2429 cg lys 254 49.090 -12.986 32.187 0.000 2.235
+ 2430 cd lys 254 48.345 -12.116 33.205 0.000 2.235
+ 2431 ce lys 254 49.140 -10.865 33.591 0.250 2.235
+ 2432 nz lys 254 48.316 -9.976 34.426 -0.300 1.650
+ 2433 hz1 lys 254 48.196 -10.377 35.378 0.350 0.600
+ 2434 hz2 lys 254 47.384 -9.857 33.980 0.350 0.600
+ 2435 hz3 lys 254 48.780 -9.048 34.502 0.350 0.600
+ 2436 c lys 254 46.813 -15.263 33.499 0.600 1.870
+ 2437 o lys 254 45.799 -14.892 32.919 -0.550 1.550 1.000
+ 2438 n val 255 46.865 -15.703 34.771 -0.400 1.830
+ 2439 h val 255 47.744 -15.968 35.167 0.250 0.800
+ 2440 ca val 255 45.644 -15.785 35.566 0.100 2.265
+ 2441 cb val 255 45.577 -17.105 36.351 0.000 2.265
+ 2442 cg1 val 255 44.151 -17.367 36.850 0.000 2.165
+ 2443 cg2 val 255 46.119 -18.293 35.550 0.000 2.165
+ 2444 c val 255 45.478 -14.604 36.509 0.600 1.870
+ 2445 o val 255 45.897 -14.619 37.662 -0.550 1.550 0.000
+ 2446 n arg 256 44.810 -13.577 35.954 -0.400 1.830
+ 2447 h arg 256 44.525 -13.628 34.997 0.250 0.800
+ 2448 ca arg 256 44.359 -12.485 36.815 0.100 2.265
+ 2449 cb arg 256 44.023 -11.271 35.941 0.000 2.235
+ 2450 cg arg 256 43.320 -10.124 36.669 0.000 2.235
+ 2451 cd arg 256 42.781 -9.072 35.700 0.100 2.235
+ 2452 ne arg 256 41.772 -8.249 36.364 -0.400 1.830
+ 2453 he arg 256 42.058 -7.551 37.021 0.300 0.800
+ 2454 cz arg 256 40.457 -8.498 36.164 0.500 1.870
+ 2455 nh1 arg 256 40.045 -9.397 35.268 -0.450 1.830
+ 2456 hh11 arg 256 40.702 -9.889 34.699 0.350 0.600
+ 2457 hh12 arg 256 39.067 -9.583 35.161 0.350 0.600
+ 2458 nh2 arg 256 39.553 -7.837 36.879 -0.450 1.830
+ 2459 hh21 arg 256 39.843 -7.173 37.568 0.350 0.600
+ 2460 hh22 arg 256 38.577 -8.005 36.732 0.350 0.600
+ 2461 c arg 256 43.162 -12.909 37.651 0.600 1.870
+ 2462 o arg 256 42.141 -13.341 37.133 -0.550 1.550 1.000
+ 2463 n phe 257 43.337 -12.752 38.975 -0.400 1.830
+ 2464 h phe 257 44.197 -12.400 39.346 0.250 0.800
+ 2465 ca phe 257 42.180 -12.993 39.834 0.100 2.265
+ 2466 cb phe 257 42.578 -13.682 41.139 0.000 2.235
+ 2467 cg phe 257 43.270 -15.001 40.904 0.000 2.040
+ 2468 cd1 phe 257 44.669 -15.083 41.076 0.000 1.990
+ 2469 cd2 phe 257 42.507 -16.132 40.542 0.000 1.990
+ 2470 ce1 phe 257 45.317 -16.321 40.901 0.000 1.990
+ 2471 ce2 phe 257 43.155 -17.368 40.367 0.000 1.990
+ 2472 cz phe 257 44.550 -17.454 40.556 0.000 1.990
+ 2473 c phe 257 41.457 -11.704 40.174 0.600 1.870
+ 2474 o phe 257 42.038 -10.773 40.721 -0.550 1.550 0.000
+ 2475 n pro 258 40.141 -11.687 39.840 -0.250 1.830
+ 2476 cd pro 258 39.391 -12.735 39.156 0.100 2.235
+ 2477 ca pro 258 39.307 -10.532 40.188 0.100 2.265
+ 2478 cb pro 258 38.012 -10.819 39.424 0.000 2.235
+ 2479 cg pro 258 37.933 -12.341 39.347 0.000 2.235
+ 2480 c pro 258 39.108 -10.391 41.688 0.600 1.870
+ 2481 o pro 258 39.309 -11.316 42.467 -0.550 1.550 0.000
+ 2482 n ser 259 38.725 -9.151 42.044 -0.400 1.830
+ 2483 h ser 259 38.545 -8.475 41.329 0.250 0.800
+ 2484 ca ser 259 38.715 -8.762 43.457 0.100 2.265
+ 2485 cb ser 259 38.536 -7.248 43.576 0.250 2.235
+ 2486 og ser 259 39.527 -6.588 42.783 -0.650 1.550
+ 2487 hg ser 259 39.516 -5.676 43.041 0.400 0.760
+ 2488 c ser 259 37.736 -9.472 44.380 0.600 1.870
+ 2489 o ser 259 37.944 -9.539 45.585 -0.550 1.550 0.000
+ 2490 n hsd 260 36.659 -9.999 43.764 -0.400 1.830
+ 2491 h hsd 260 36.569 -9.953 42.770 0.250 0.800
+ 2492 ca hsd 260 35.644 -10.669 44.581 0.100 2.265
+ 2493 cb hsd 260 34.255 -10.492 43.955 0.000 2.235
+ 2494 cg hsd 260 34.172 -11.164 42.600 0.100 2.040
+ 2495 nd1 hsd 260 34.736 -10.672 41.483 -0.400 1.720
+ 2496 ce1 hsd 260 34.433 -11.539 40.464 0.300 2.100
+ 2497 cd2 hsd 260 33.510 -12.355 42.280 0.100 2.100
+ 2498 ne2 hsd 260 33.681 -12.574 40.952 -0.400 1.720
+ 2499 he2 hsd 260 33.329 -13.332 40.439 0.300 0.800
+ 2500 c hsd 260 35.910 -12.125 44.946 0.600 1.870
+ 2501 o hsd 260 35.133 -12.759 45.649 -0.550 1.550 0.000
+ 2502 n phe 261 37.054 -12.623 44.439 -0.400 1.830
+ 2503 h phe 261 37.655 -12.054 43.880 0.250 0.800
+ 2504 ca phe 261 37.462 -13.978 44.805 0.100 2.265
+ 2505 cb phe 261 38.467 -14.535 43.783 0.000 2.235
+ 2506 cg phe 261 37.855 -14.984 42.466 0.000 2.040
+ 2507 cd1 phe 261 36.501 -14.733 42.140 0.000 1.990
+ 2508 cd2 phe 261 38.693 -15.678 41.567 0.000 1.990
+ 2509 ce1 phe 261 35.982 -15.192 40.914 0.000 1.990
+ 2510 ce2 phe 261 38.177 -16.140 40.340 0.000 1.990
+ 2511 cz phe 261 36.823 -15.899 40.029 0.000 1.990
+ 2512 c phe 261 38.082 -14.036 46.187 0.600 1.870
+ 2513 o phe 261 38.894 -13.200 46.566 -0.550 1.550 0.000
+ 2514 n ser 262 37.672 -15.095 46.915 -0.400 1.830
+ 2515 h ser 262 36.973 -15.709 46.549 0.250 0.800
+ 2516 ca ser 262 38.337 -15.363 48.192 0.100 2.265
+ 2517 cb ser 262 37.542 -16.377 49.023 0.250 2.235
+ 2518 og ser 262 37.470 -17.625 48.329 -0.650 1.550
+ 2519 hg ser 262 36.773 -17.532 47.691 0.400 0.760
+ 2520 c ser 262 39.765 -15.842 48.001 0.600 1.870
+ 2521 o ser 262 40.171 -16.184 46.898 -0.550 1.550 0.000
+ 2522 n ser 263 40.499 -15.860 49.131 -0.400 1.830
+ 2523 h ser 263 40.096 -15.572 50.000 0.250 0.800
+ 2524 ca ser 263 41.866 -16.383 49.078 0.100 2.265
+ 2525 cb ser 263 42.638 -15.965 50.325 0.250 2.235
+ 2526 og ser 263 42.594 -14.541 50.449 -0.650 1.550
+ 2527 hg ser 263 42.937 -14.184 49.641 0.400 0.760
+ 2528 c ser 263 41.958 -17.885 48.882 0.600 1.870
+ 2529 o ser 263 42.914 -18.410 48.326 -0.550 1.550 0.000
+ 2530 n asp 264 40.881 -18.541 49.350 -0.400 1.830
+ 2531 h asp 264 40.156 -18.033 49.815 0.250 0.800
+ 2532 ca asp 264 40.746 -19.990 49.206 0.100 2.265
+ 2533 cb asp 264 39.610 -20.490 50.107 0.000 2.235
+ 2534 cg asp 264 39.949 -20.366 51.585 0.140 1.870
+ 2535 od1 asp 264 40.386 -19.301 52.023 -0.570 1.660
+ 2536 od2 asp 264 39.762 -21.343 52.302 -0.570 1.660
+ 2537 c asp 264 40.510 -20.412 47.768 0.600 1.870
+ 2538 o asp 264 41.109 -21.351 47.257 -0.550 1.550 -1.000
+ 2539 n leu 265 39.622 -19.623 47.128 -0.400 1.830
+ 2540 h leu 265 39.165 -18.884 47.624 0.250 0.800
+ 2541 ca leu 265 39.387 -19.830 45.701 0.100 2.265
+ 2542 cb leu 265 38.136 -19.067 45.258 0.000 2.235
+ 2543 cg leu 265 37.678 -19.412 43.838 0.000 2.265
+ 2544 cd1 leu 265 37.455 -20.913 43.654 0.000 2.165
+ 2545 cd2 leu 265 36.460 -18.594 43.415 0.000 2.165
+ 2546 c leu 265 40.583 -19.483 44.829 0.600 1.870
+ 2547 o leu 265 40.915 -20.197 43.892 -0.550 1.550 0.000
+ 2548 n lys 266 41.240 -18.367 45.214 -0.400 1.830
+ 2549 h lys 266 40.880 -17.829 45.977 0.250 0.800
+ 2550 ca lys 266 42.482 -17.970 44.541 0.100 2.265
+ 2551 cb lys 266 43.089 -16.729 45.200 0.000 2.235
+ 2552 cg lys 266 42.485 -15.376 44.812 0.000 2.235
+ 2553 cd lys 266 43.041 -14.263 45.710 0.000 2.235
+ 2554 ce lys 266 42.594 -12.837 45.358 0.250 2.235
+ 2555 nz lys 266 43.280 -12.350 44.149 -0.300 1.650
+ 2556 hz1 lys 266 42.965 -12.911 43.335 0.350 0.600
+ 2557 hz2 lys 266 44.310 -12.446 44.261 0.350 0.600
+ 2558 hz3 lys 266 43.047 -11.348 43.984 0.350 0.600
+ 2559 c lys 266 43.533 -19.064 44.510 0.600 1.870
+ 2560 o lys 266 44.147 -19.326 43.485 -0.550 1.550 1.000
+ 2561 n asp 267 43.691 -19.697 45.692 -0.400 1.830
+ 2562 h asp 267 43.109 -19.465 46.473 0.250 0.800
+ 2563 ca asp 267 44.711 -20.735 45.829 0.100 2.265
+ 2564 cb asp 267 44.931 -21.035 47.315 0.000 2.235
+ 2565 cg asp 267 46.291 -21.671 47.519 0.140 1.870
+ 2566 od1 asp 267 47.291 -20.962 47.408 -0.570 1.660
+ 2567 od2 asp 267 46.343 -22.869 47.785 -0.570 1.660
+ 2568 c asp 267 44.441 -22.000 45.032 0.600 1.870
+ 2569 o asp 267 45.332 -22.587 44.430 -0.550 1.550 -1.000
+ 2570 n leu 268 43.144 -22.364 45.031 -0.400 1.830
+ 2571 h leu 268 42.488 -21.822 45.557 0.250 0.800
+ 2572 ca leu 268 42.704 -23.518 44.247 0.100 2.265
+ 2573 cb leu 268 41.232 -23.804 44.552 0.000 2.235
+ 2574 cg leu 268 40.706 -25.106 43.946 0.000 2.265
+ 2575 cd1 leu 268 41.470 -26.333 44.449 0.000 2.165
+ 2576 cd2 leu 268 39.199 -25.235 44.149 0.000 2.165
+ 2577 c leu 268 42.936 -23.371 42.752 0.600 1.870
+ 2578 o leu 268 43.316 -24.311 42.065 -0.550 1.550 0.000
+ 2579 n leu 269 42.708 -22.125 42.292 -0.400 1.830
+ 2580 h leu 269 42.417 -21.408 42.927 0.250 0.800
+ 2581 ca leu 269 42.926 -21.844 40.874 0.100 2.265
+ 2582 cb leu 269 42.067 -20.661 40.428 0.000 2.235
+ 2583 cg leu 269 40.566 -20.839 40.685 0.000 2.265
+ 2584 cd1 leu 269 39.785 -19.578 40.318 0.000 2.165
+ 2585 cd2 leu 269 39.989 -22.081 40.005 0.000 2.165
+ 2586 c leu 269 44.379 -21.649 40.464 0.600 1.870
+ 2587 o leu 269 44.716 -21.730 39.291 -0.550 1.550 0.000
+ 2588 n arg 270 45.236 -21.429 41.484 -0.400 1.830
+ 2589 h arg 270 44.889 -21.332 42.418 0.250 0.800
+ 2590 ca arg 270 46.681 -21.476 41.227 0.100 2.265
+ 2591 cb arg 270 47.458 -20.934 42.428 0.000 2.235
+ 2592 cg arg 270 47.198 -19.456 42.711 0.000 2.235
+ 2593 cd arg 270 47.850 -18.991 44.015 0.100 2.235
+ 2594 ne arg 270 47.526 -17.592 44.280 -0.400 1.830
+ 2595 he arg 270 47.671 -16.908 43.560 0.300 0.800
+ 2596 cz arg 270 47.057 -17.199 45.485 0.500 1.870
+ 2597 nh1 arg 270 46.859 -18.065 46.478 -0.450 1.830
+ 2598 hh11 arg 270 47.065 -19.040 46.357 0.350 0.600
+ 2599 hh12 arg 270 46.501 -17.758 47.359 0.350 0.600
+ 2600 nh2 arg 270 46.791 -15.910 45.682 -0.450 1.830
+ 2601 hh21 arg 270 46.942 -15.249 44.945 0.350 0.600
+ 2602 hh22 arg 270 46.443 -15.598 46.565 0.350 0.600
+ 2603 c arg 270 47.168 -22.882 40.918 0.600 1.870
+ 2604 o arg 270 47.997 -23.113 40.047 -0.550 1.550 1.000
+ 2605 n asn 271 46.582 -23.813 41.694 -0.400 1.830
+ 2606 h asn 271 45.893 -23.528 42.363 0.250 0.800
+ 2607 ca asn 271 46.965 -25.220 41.567 0.100 2.265
+ 2608 cb asn 271 46.691 -25.950 42.879 0.000 2.235
+ 2609 cg asn 271 47.563 -25.411 43.998 0.550 1.870
+ 2610 od1 asn 271 47.085 -24.890 44.997 -0.550 1.550
+ 2611 nd2 asn 271 48.880 -25.574 43.779 -0.600 1.830
+ 2612 hd21 asn 271 49.551 -25.258 44.450 0.300 0.800
+ 2613 hd22 asn 271 49.203 -26.012 42.941 0.300 0.800
+ 2614 c asn 271 46.321 -25.969 40.412 0.600 1.870
+ 2615 o asn 271 46.890 -26.904 39.860 -0.550 1.550 0.000
+ 2616 n leu 272 45.101 -25.508 40.072 -0.400 1.830
+ 2617 h leu 272 44.714 -24.715 40.543 0.250 0.800
+ 2618 ca leu 272 44.420 -26.133 38.939 0.100 2.265
+ 2619 cb leu 272 42.903 -26.099 39.119 0.000 2.235
+ 2620 cg leu 272 42.377 -27.066 40.180 0.000 2.265
+ 2621 cd1 leu 272 40.859 -26.952 40.323 0.000 2.165
+ 2622 cd2 leu 272 42.800 -28.510 39.905 0.000 2.165
+ 2623 c leu 272 44.822 -25.544 37.604 0.600 1.870
+ 2624 o leu 272 45.052 -26.258 36.634 -0.550 1.550 0.000
+ 2625 n leu 273 44.958 -24.198 37.616 -0.400 1.830
+ 2626 h leu 273 44.748 -23.671 38.440 0.250 0.800
+ 2627 ca leu 273 45.617 -23.580 36.463 0.100 2.265
+ 2628 cb leu 273 45.040 -22.207 36.078 0.000 2.235
+ 2629 cg leu 273 43.586 -22.160 35.586 0.000 2.265
+ 2630 cd1 leu 273 43.224 -23.351 34.695 0.000 2.165
+ 2631 cd2 leu 273 42.588 -21.923 36.720 0.000 2.165
+ 2632 c leu 273 47.122 -23.473 36.630 0.600 1.870
+ 2633 o leu 273 47.726 -22.420 36.463 -0.550 1.550 0.000
+ 2634 n gln 274 47.699 -24.645 36.953 -0.400 1.830
+ 2635 h gln 274 47.135 -25.462 37.079 0.250 0.800
+ 2636 ca gln 274 49.154 -24.722 36.956 0.100 2.265
+ 2637 cb gln 274 49.606 -25.611 38.116 0.000 2.235
+ 2638 cg gln 274 51.117 -25.852 38.190 0.000 2.235
+ 2639 cd gln 274 51.860 -24.553 38.396 0.550 1.870
+ 2640 oe1 gln 274 52.383 -23.949 37.467 -0.550 1.550
+ 2641 ne2 gln 274 51.891 -24.164 39.680 -0.600 1.830
+ 2642 he21 gln 274 51.418 -24.704 40.377 0.300 0.800
+ 2643 he22 gln 274 52.377 -23.335 39.955 0.300 0.800
+ 2644 c gln 274 49.651 -25.253 35.628 0.600 1.870
+ 2645 o gln 274 49.243 -26.317 35.190 -0.550 1.550 0.000
+ 2646 n val 275 50.544 -24.463 35.002 -0.400 1.830
+ 2647 h val 275 50.861 -23.629 35.454 0.250 0.800
+ 2648 ca val 275 51.047 -24.841 33.676 0.100 2.265
+ 2649 cb val 275 51.877 -23.683 33.090 0.000 2.265
+ 2650 cg1 val 275 52.448 -23.983 31.699 0.000 2.165
+ 2651 cg2 val 275 51.041 -22.400 33.059 0.000 2.165
+ 2652 c val 275 51.812 -26.163 33.657 0.600 1.870
+ 2653 o val 275 51.653 -26.992 32.768 -0.550 1.550 0.000
+ 2654 n asp 276 52.625 -26.324 34.718 -0.400 1.830
+ 2655 h asp 276 52.694 -25.603 35.409 0.250 0.800
+ 2656 ca asp 276 53.338 -27.586 34.901 0.100 2.265
+ 2657 cb asp 276 54.538 -27.322 35.819 0.000 2.235
+ 2658 cg asp 276 55.626 -28.368 35.658 0.140 1.870
+ 2659 od1 asp 276 55.327 -29.553 35.749 -0.570 1.660
+ 2660 od2 asp 276 56.776 -27.988 35.450 -0.570 1.660
+ 2661 c asp 276 52.439 -28.692 35.442 0.600 1.870
+ 2662 o asp 276 51.772 -28.539 36.458 -0.550 1.550 -1.000
+ 2663 n leu 277 52.452 -29.823 34.703 -0.400 1.830
+ 2664 h leu 277 53.064 -29.898 33.915 0.250 0.800
+ 2665 ca leu 277 51.584 -30.923 35.130 0.100 2.265
+ 2666 cb leu 277 51.151 -31.812 33.946 0.000 2.235
+ 2667 cg leu 277 52.216 -32.515 33.086 0.000 2.265
+ 2668 cd1 leu 277 52.928 -33.676 33.784 0.000 2.165
+ 2669 cd2 leu 277 51.597 -33.024 31.785 0.000 2.165
+ 2670 c leu 277 52.047 -31.725 36.338 0.600 1.870
+ 2671 o leu 277 51.244 -32.295 37.065 -0.550 1.550 0.000
+ 2672 n thr 278 53.382 -31.708 36.550 -0.400 1.830
+ 2673 h thr 278 53.996 -31.237 35.917 0.250 0.800
+ 2674 ca thr 278 53.895 -32.308 37.784 0.100 2.265
+ 2675 cb thr 278 55.357 -32.748 37.646 0.250 2.265
+ 2676 og1 thr 278 56.205 -31.646 37.307 -0.650 1.550
+ 2677 hg1 thr 278 55.811 -30.863 37.670 0.400 0.760
+ 2678 cg2 thr 278 55.522 -33.876 36.628 0.000 2.165
+ 2679 c thr 278 53.730 -31.459 39.033 0.600 1.870
+ 2680 o thr 278 54.024 -31.903 40.135 -0.550 1.550 0.000
+ 2681 n lys 279 53.238 -30.220 38.818 -0.400 1.830
+ 2682 h lys 279 53.082 -29.876 37.893 0.250 0.800
+ 2683 ca lys 279 52.844 -29.425 39.981 0.100 2.265
+ 2684 cb lys 279 53.706 -28.162 40.126 0.000 2.235
+ 2685 cg lys 279 54.953 -28.315 41.011 0.000 2.235
+ 2686 cd lys 279 56.104 -29.127 40.403 0.000 2.235
+ 2687 ce lys 279 56.743 -28.474 39.173 0.250 2.235
+ 2688 nz lys 279 57.401 -27.208 39.535 -0.300 1.650
+ 2689 hz1 lys 279 58.196 -27.398 40.178 0.350 0.600
+ 2690 hz2 lys 279 56.727 -26.568 40.000 0.350 0.600
+ 2691 hz3 lys 279 57.753 -26.758 38.665 0.350 0.600
+ 2692 c lys 279 51.365 -29.064 39.992 0.600 1.870
+ 2693 o lys 279 50.951 -28.060 40.562 -0.550 1.550 1.000
+ 2694 n arg 280 50.584 -29.936 39.327 -0.400 1.830
+ 2695 h arg 280 50.983 -30.765 38.935 0.250 0.800
+ 2696 ca arg 280 49.146 -29.678 39.241 0.100 2.265
+ 2697 cb arg 280 48.694 -29.880 37.788 0.000 2.235
+ 2698 cg arg 280 47.249 -29.488 37.457 0.000 2.235
+ 2699 cd arg 280 46.919 -29.675 35.974 0.100 2.235
+ 2700 ne arg 280 47.733 -28.778 35.154 -0.400 1.830
+ 2701 he arg 280 48.077 -27.931 35.555 0.300 0.800
+ 2702 cz arg 280 47.995 -29.015 33.852 0.500 1.870
+ 2703 nh1 arg 280 47.519 -30.087 33.224 -0.450 1.830
+ 2704 hh11 arg 280 46.926 -30.738 33.696 0.350 0.600
+ 2705 hh12 arg 280 47.763 -30.244 32.264 0.350 0.600
+ 2706 nh2 arg 280 48.757 -28.156 33.182 -0.450 1.830
+ 2707 hh21 arg 280 49.139 -27.358 33.650 0.350 0.600
+ 2708 hh22 arg 280 48.957 -28.304 32.211 0.350 0.600
+ 2709 c arg 280 48.357 -30.558 40.189 0.600 1.870
+ 2710 o arg 280 48.598 -31.754 40.292 -0.550 1.550 1.000
+ 2711 n phe 281 47.380 -29.914 40.860 -0.400 1.830
+ 2712 h phe 281 47.252 -28.931 40.725 0.250 0.800
+ 2713 ca phe 281 46.442 -30.702 41.667 0.100 2.265
+ 2714 cb phe 281 45.484 -29.793 42.444 0.000 2.235
+ 2715 cg phe 281 46.015 -29.314 43.784 0.000 2.040
+ 2716 cd1 phe 281 47.397 -29.320 44.086 0.000 1.990
+ 2717 cd2 phe 281 45.074 -28.839 44.723 0.000 1.990
+ 2718 ce1 phe 281 47.841 -28.837 45.333 0.000 1.990
+ 2719 ce2 phe 281 45.514 -28.353 45.969 0.000 1.990
+ 2720 cz phe 281 46.894 -28.353 46.260 0.000 1.990
+ 2721 c phe 281 45.633 -31.667 40.820 0.600 1.870
+ 2722 o phe 281 45.214 -31.357 39.711 -0.550 1.550 0.000
+ 2723 n gly 282 45.483 -32.877 41.385 -0.400 1.830
+ 2724 h gly 282 45.814 -33.075 42.308 0.250 0.800
+ 2725 ca gly 282 44.923 -33.928 40.541 0.100 2.235
+ 2726 c gly 282 45.983 -34.831 39.940 0.600 1.870
+ 2727 o gly 282 45.846 -36.048 39.907 -0.550 1.550 0.000
+ 2728 n asn 283 47.064 -34.166 39.479 -0.400 1.830
+ 2729 h asn 283 47.104 -33.166 39.531 0.250 0.800
+ 2730 ca asn 283 48.208 -34.930 38.980 0.100 2.265
+ 2731 cb asn 283 48.642 -34.370 37.619 0.000 2.235
+ 2732 cg asn 283 49.479 -35.367 36.829 0.550 1.870
+ 2733 od1 asn 283 50.537 -35.050 36.299 -0.550 1.550
+ 2734 nd2 asn 283 48.937 -36.597 36.759 -0.600 1.830
+ 2735 hd21 asn 283 49.395 -37.310 36.231 0.300 0.800
+ 2736 hd22 asn 283 48.080 -36.822 37.221 0.300 0.800
+ 2737 c asn 283 49.381 -35.040 39.950 0.600 1.870
+ 2738 o asn 283 50.475 -35.460 39.591 -0.550 1.550 0.000
+ 2739 n leu 284 49.104 -34.657 41.212 -0.400 1.830
+ 2740 h leu 284 48.195 -34.331 41.466 0.250 0.800
+ 2741 ca leu 284 50.122 -34.892 42.234 0.100 2.265
+ 2742 cb leu 284 50.000 -33.858 43.355 0.000 2.235
+ 2743 cg leu 284 50.427 -32.450 42.937 0.000 2.265
+ 2744 cd1 leu 284 50.212 -31.438 44.058 0.000 2.165
+ 2745 cd2 leu 284 51.867 -32.414 42.431 0.000 2.165
+ 2746 c leu 284 50.064 -36.311 42.773 0.600 1.870
+ 2747 o leu 284 49.301 -37.145 42.303 -0.550 1.550 0.000
+ 2748 n lys 285 50.918 -36.550 43.788 -0.400 1.830
+ 2749 h lys 285 51.497 -35.820 44.152 0.250 0.800
+ 2750 ca lys 285 50.977 -37.905 44.338 0.100 2.265
+ 2751 cb lys 285 52.341 -38.119 45.011 0.000 2.235
+ 2752 cg lys 285 52.679 -39.584 45.323 0.000 2.235
+ 2753 cd lys 285 54.136 -39.781 45.761 0.000 2.235
+ 2754 ce lys 285 55.133 -39.494 44.631 0.250 2.235
+ 2755 nz lys 285 56.506 -39.628 45.137 -0.300 1.650
+ 2756 hz1 lys 285 56.652 -40.590 45.504 0.350 0.600
+ 2757 hz2 lys 285 56.650 -38.939 45.903 0.350 0.600
+ 2758 hz3 lys 285 57.188 -39.444 44.374 0.350 0.600
+ 2759 c lys 285 49.795 -38.281 45.226 0.600 1.870
+ 2760 o lys 285 49.438 -39.446 45.352 -0.550 1.550 1.000
+ 2761 n asn 286 49.167 -37.231 45.794 -0.400 1.830
+ 2762 h asn 286 49.515 -36.299 45.685 0.250 0.800
+ 2763 ca asn 286 47.880 -37.480 46.446 0.100 2.265
+ 2764 cb asn 286 47.803 -36.692 47.763 0.000 2.235
+ 2765 cg asn 286 46.769 -37.263 48.723 0.550 1.870
+ 2766 od1 asn 286 46.042 -36.536 49.387 -0.550 1.550
+ 2767 nd2 asn 286 46.736 -38.609 48.779 -0.600 1.830
+ 2768 hd21 asn 286 47.364 -39.177 48.247 0.300 0.800
+ 2769 hd22 asn 286 46.066 -39.064 49.366 0.300 0.800
+ 2770 c asn 286 46.668 -37.264 45.540 0.600 1.870
+ 2771 o asn 286 45.544 -37.622 45.872 -0.550 1.550 0.000
+ 2772 n gly 287 46.972 -36.694 44.354 -0.400 1.830
+ 2773 h gly 287 47.892 -36.338 44.194 0.250 0.800
+ 2774 ca gly 287 46.000 -36.649 43.264 0.100 2.235
+ 2775 c gly 287 44.747 -35.841 43.518 0.600 1.870
+ 2776 o gly 287 44.769 -34.650 43.807 -0.550 1.550 0.000
+ 2777 n val 288 43.638 -36.590 43.378 -0.400 1.830
+ 2778 h val 288 43.745 -37.561 43.167 0.250 0.800
+ 2779 ca val 288 42.305 -36.012 43.550 0.100 2.265
+ 2780 cb val 288 41.253 -37.023 43.047 0.000 2.265
+ 2781 cg1 val 288 41.246 -38.327 43.855 0.000 2.165
+ 2782 cg2 val 288 39.863 -36.391 42.914 0.000 2.165
+ 2783 c val 288 42.018 -35.521 44.967 0.600 1.870
+ 2784 o val 288 41.257 -34.586 45.186 -0.550 1.550 0.000
+ 2785 n asn 289 42.706 -36.185 45.923 -0.400 1.830
+ 2786 h asn 289 43.342 -36.914 45.671 0.250 0.800
+ 2787 ca asn 289 42.556 -35.806 47.327 0.100 2.265
+ 2788 cb asn 289 43.057 -36.905 48.274 0.000 2.235
+ 2789 cg asn 289 42.488 -38.268 47.925 0.550 1.870
+ 2790 od1 asn 289 41.316 -38.565 48.121 -0.550 1.550
+ 2791 nd2 asn 289 43.403 -39.100 47.399 -0.600 1.830
+ 2792 hd21 asn 289 43.152 -40.033 47.141 0.300 0.800
+ 2793 hd22 asn 289 44.346 -38.797 47.255 0.300 0.800
+ 2794 c asn 289 43.181 -34.475 47.709 0.600 1.870
+ 2795 o asn 289 42.818 -33.894 48.721 -0.550 1.550 0.000
+ 2796 n asp 290 44.101 -33.984 46.847 -0.400 1.830
+ 2797 h asp 290 44.400 -34.518 46.055 0.250 0.800
+ 2798 ca asp 290 44.594 -32.613 47.046 0.100 2.265
+ 2799 cb asp 290 45.792 -32.299 46.137 0.000 2.235
+ 2800 cg asp 290 46.993 -33.181 46.425 0.140 1.870
+ 2801 od1 asp 290 47.599 -33.035 47.486 -0.570 1.660
+ 2802 od2 asp 290 47.328 -34.000 45.575 -0.570 1.660
+ 2803 c asp 290 43.527 -31.545 46.832 0.600 1.870
+ 2804 o asp 290 43.560 -30.463 47.406 -0.550 1.550 -1.000
+ 2805 n ile 291 42.561 -31.924 45.972 -0.400 1.830
+ 2806 h ile 291 42.584 -32.846 45.587 0.250 0.800
+ 2807 ca ile 291 41.426 -31.040 45.703 0.100 2.265
+ 2808 cb ile 291 40.868 -31.323 44.300 0.000 2.265
+ 2809 cg2 ile 291 39.824 -30.266 43.913 0.000 2.165
+ 2810 cg1 ile 291 41.995 -31.383 43.264 0.000 2.235
+ 2811 cd1 ile 291 41.514 -31.894 41.907 0.000 2.165
+ 2812 c ile 291 40.337 -31.176 46.756 0.600 1.870
+ 2813 o ile 291 39.732 -30.208 47.202 -0.550 1.550 0.000
+ 2814 n lys 292 40.134 -32.449 47.150 -0.400 1.830
+ 2815 h lys 292 40.708 -33.185 46.788 0.250 0.800
+ 2816 ca lys 292 39.095 -32.735 48.140 0.100 2.265
+ 2817 cb lys 292 38.735 -34.224 48.095 0.000 2.235
+ 2818 cg lys 292 38.387 -34.656 46.666 0.000 2.235
+ 2819 cd lys 292 38.102 -36.148 46.487 0.000 2.235
+ 2820 ce lys 292 36.788 -36.596 47.125 0.250 2.235
+ 2821 nz lys 292 36.572 -38.021 46.830 -0.300 1.650
+ 2822 hz1 lys 292 37.342 -38.578 47.249 0.350 0.600
+ 2823 hz2 lys 292 36.583 -38.182 45.800 0.350 0.600
+ 2824 hz3 lys 292 35.663 -38.344 47.215 0.350 0.600
+ 2825 c lys 292 39.421 -32.279 49.552 0.600 1.870
+ 2826 o lys 292 38.538 -31.988 50.350 -0.550 1.550 1.000
+ 2827 n asn 293 40.742 -32.208 49.811 -0.400 1.830
+ 2828 h asn 293 41.411 -32.431 49.101 0.250 0.800
+ 2829 ca asn 293 41.177 -31.732 51.124 0.100 2.265
+ 2830 cb asn 293 42.403 -32.502 51.624 0.000 2.235
+ 2831 cg asn 293 42.118 -33.989 51.729 0.550 1.870
+ 2832 od1 asn 293 41.015 -34.432 52.034 -0.550 1.550
+ 2833 nd2 asn 293 43.196 -34.745 51.461 -0.600 1.830
+ 2834 hd21 asn 293 44.066 -34.323 51.203 0.300 0.800
+ 2835 hd22 asn 293 43.146 -35.742 51.503 0.300 0.800
+ 2836 c asn 293 41.453 -30.238 51.183 0.600 1.870
+ 2837 o asn 293 41.784 -29.692 52.228 -0.550 1.550 0.000
+ 2838 n hsd 294 41.291 -29.594 50.006 -0.400 1.830
+ 2839 h hsd 294 41.022 -30.089 49.180 0.250 0.800
+ 2840 ca hsd 294 41.507 -28.148 49.946 0.100 2.265
+ 2841 cb hsd 294 41.494 -27.677 48.481 0.000 2.235
+ 2842 cg hsd 294 42.170 -26.332 48.339 0.100 2.040
+ 2843 nd1 hsd 294 41.513 -25.160 48.377 -0.400 1.720
+ 2844 ce1 hsd 294 42.447 -24.166 48.237 0.300 2.100
+ 2845 cd2 hsd 294 43.536 -26.078 48.169 0.100 2.100
+ 2846 ne2 hsd 294 43.690 -24.731 48.108 -0.400 1.720
+ 2847 he2 hsd 294 44.536 -24.245 48.016 0.300 0.800
+ 2848 c hsd 294 40.519 -27.374 50.807 0.600 1.870
+ 2849 o hsd 294 39.391 -27.793 51.042 -0.550 1.550 0.000
+ 2850 n lys 295 41.025 -26.223 51.283 -0.400 1.830
+ 2851 h lys 295 41.934 -25.928 50.993 0.250 0.800
+ 2852 ca lys 295 40.245 -25.397 52.201 0.100 2.265
+ 2853 cb lys 295 41.122 -24.285 52.764 0.000 2.235
+ 2854 cg lys 295 42.286 -24.768 53.628 0.000 2.235
+ 2855 cd lys 295 43.085 -23.578 54.158 0.000 2.235
+ 2856 ce lys 295 42.205 -22.634 54.981 0.250 2.235
+ 2857 nz lys 295 43.000 -21.470 55.386 -0.300 1.650
+ 2858 hz1 lys 295 43.301 -20.946 54.540 0.350 0.600
+ 2859 hz2 lys 295 43.832 -21.796 55.917 0.350 0.600
+ 2860 hz3 lys 295 42.421 -20.852 55.988 0.350 0.600
+ 2861 c lys 295 38.969 -24.810 51.622 0.600 1.870
+ 2862 o lys 295 38.000 -24.557 52.325 -0.550 1.550 1.000
+ 2863 n trp 296 39.001 -24.636 50.284 -0.400 1.830
+ 2864 h trp 296 39.833 -24.821 49.762 0.250 0.800
+ 2865 ca trp 296 37.776 -24.211 49.610 0.100 2.265
+ 2866 cb trp 296 38.074 -23.841 48.156 0.000 2.235
+ 2867 cg trp 296 36.966 -22.960 47.629 -0.030 2.040
+ 2868 cd2 trp 296 36.106 -23.195 46.497 0.100 2.040
+ 2869 ce2 trp 296 35.228 -22.065 46.389 -0.040 2.040
+ 2870 ce3 trp 296 36.008 -24.256 45.573 -0.030 1.990
+ 2871 cd1 trp 296 36.571 -21.715 48.139 0.060 2.100
+ 2872 ne1 trp 296 35.552 -21.185 47.416 -0.360 1.720
+ 2873 he1 trp 296 35.136 -20.312 47.574 0.300 0.800
+ 2874 cz2 trp 296 34.270 -22.013 45.353 0.000 1.990
+ 2875 cz3 trp 296 35.047 -24.194 44.541 0.000 1.990
+ 2876 ch2 trp 296 34.184 -23.079 44.431 0.000 1.990
+ 2877 c trp 296 36.637 -25.215 49.704 0.600 1.870
+ 2878 o trp 296 35.476 -24.853 49.846 -0.550 1.550 0.000
+ 2879 n phe 297 37.037 -26.502 49.656 -0.400 1.830
+ 2880 h phe 297 38.012 -26.728 49.598 0.250 0.800
+ 2881 ca phe 297 36.027 -27.548 49.805 0.100 2.265
+ 2882 cb phe 297 36.344 -28.735 48.892 0.000 2.235
+ 2883 cg phe 297 36.105 -28.398 47.437 0.000 2.040
+ 2884 cd1 phe 297 34.783 -28.370 46.940 0.000 1.990
+ 2885 cd2 phe 297 37.208 -28.147 46.591 0.000 1.990
+ 2886 ce1 phe 297 34.560 -28.110 45.574 0.000 1.990
+ 2887 ce2 phe 297 36.985 -27.887 45.224 0.000 1.990
+ 2888 cz phe 297 35.664 -27.880 44.727 0.000 1.990
+ 2889 c phe 297 35.807 -28.036 51.229 0.600 1.870
+ 2890 o phe 297 35.276 -29.116 51.450 -0.550 1.550 0.000
+ 2891 n ala 298 36.220 -27.182 52.194 -0.400 1.830
+ 2892 h ala 298 36.666 -26.317 51.957 0.250 0.800
+ 2893 ca ala 298 36.010 -27.545 53.599 0.100 2.265
+ 2894 cb ala 298 36.734 -26.563 54.519 0.000 2.165
+ 2895 c ala 298 34.561 -27.644 54.053 0.600 1.870
+ 2896 o ala 298 34.242 -28.315 55.026 -0.550 1.550 0.000
+ 2897 n thr 299 33.683 -26.963 53.289 -0.400 1.830
+ 2898 h thr 299 34.001 -26.431 52.506 0.250 0.800
+ 2899 ca thr 299 32.256 -27.051 53.608 0.100 2.265
+ 2900 cb thr 299 31.587 -25.688 53.417 0.250 2.265
+ 2901 og1 thr 299 31.603 -25.312 52.032 -0.650 1.550
+ 2902 hg1 thr 299 31.112 -25.979 51.569 0.400 0.760
+ 2903 cg2 thr 299 32.241 -24.596 54.267 0.000 2.165
+ 2904 c thr 299 31.491 -28.109 52.822 0.600 1.870
+ 2905 o thr 299 30.272 -28.056 52.712 -0.550 1.550 0.000
+ 2906 n thr 300 32.264 -29.044 52.239 -0.400 1.830
+ 2907 h thr 300 33.239 -29.118 52.440 0.250 0.800
+ 2908 ca thr 300 31.635 -29.940 51.276 0.100 2.265
+ 2909 cb thr 300 32.405 -29.886 49.946 0.250 2.265
+ 2910 og1 thr 300 32.523 -28.527 49.508 -0.650 1.550
+ 2911 hg1 thr 300 33.038 -28.071 50.162 0.400 0.760
+ 2912 cg2 thr 300 31.766 -30.750 48.855 0.000 2.165
+ 2913 c thr 300 31.515 -31.365 51.774 0.600 1.870
+ 2914 o thr 300 32.502 -32.065 51.960 -0.550 1.550 0.000
+ 2915 n asp 301 30.241 -31.774 51.943 -0.400 1.830
+ 2916 h asp 301 29.473 -31.145 51.825 0.250 0.800
+ 2917 ca asp 301 30.021 -33.207 52.118 0.100 2.265
+ 2918 cb asp 301 28.796 -33.474 53.014 0.000 2.235
+ 2919 cg asp 301 28.641 -34.938 53.440 0.140 1.870
+ 2920 od1 asp 301 29.394 -35.797 52.985 -0.570 1.660
+ 2921 od2 asp 301 27.744 -35.213 54.236 -0.570 1.660
+ 2922 c asp 301 29.927 -33.908 50.778 0.600 1.870
+ 2923 o asp 301 28.931 -33.856 50.066 -0.550 1.550 -1.000
+ 2924 n trp 302 31.052 -34.584 50.493 -0.400 1.830
+ 2925 h trp 302 31.798 -34.548 51.158 0.250 0.800
+ 2926 ca trp 302 31.190 -35.353 49.256 0.100 2.265
+ 2927 cb trp 302 32.631 -35.858 49.110 0.000 2.235
+ 2928 cg trp 302 33.602 -34.699 49.115 -0.030 2.040
+ 2929 cd2 trp 302 34.025 -33.893 47.997 0.100 2.040
+ 2930 ce2 trp 302 34.943 -32.912 48.501 -0.040 2.040
+ 2931 ce3 trp 302 33.706 -33.925 46.625 -0.030 1.990
+ 2932 cd1 trp 302 34.285 -34.168 50.222 0.060 2.100
+ 2933 ne1 trp 302 35.072 -33.120 49.867 -0.360 1.720
+ 2934 he1 trp 302 35.638 -32.599 50.474 0.300 0.800
+ 2935 cz2 trp 302 35.526 -31.981 47.617 0.000 1.990
+ 2936 cz3 trp 302 34.297 -32.988 45.753 0.000 1.990
+ 2937 ch2 trp 302 35.201 -32.020 46.243 0.000 1.990
+ 2938 c trp 302 30.217 -36.512 49.142 0.600 1.870
+ 2939 o trp 302 29.733 -36.844 48.067 -0.550 1.550 0.000
+ 2940 n ile 303 29.942 -37.103 50.322 -0.400 1.830
+ 2941 h ile 303 30.319 -36.724 51.170 0.250 0.800
+ 2942 ca ile 303 29.029 -38.246 50.360 0.100 2.265
+ 2943 cb ile 303 29.253 -39.048 51.656 0.000 2.265
+ 2944 cg2 ile 303 28.438 -40.347 51.653 0.000 2.165
+ 2945 cg1 ile 303 30.742 -39.358 51.869 0.000 2.235
+ 2946 cd1 ile 303 31.366 -40.238 50.779 0.000 2.165
+ 2947 c ile 303 27.567 -37.844 50.190 0.600 1.870
+ 2948 o ile 303 26.759 -38.556 49.603 -0.550 1.550 0.000
+ 2949 n ala 304 27.276 -36.638 50.718 -0.400 1.830
+ 2950 h ala 304 27.983 -36.101 51.182 0.250 0.800
+ 2951 ca ala 304 25.915 -36.127 50.575 0.100 2.265
+ 2952 cb ala 304 25.691 -34.914 51.474 0.000 2.165
+ 2953 c ala 304 25.530 -35.764 49.155 0.600 1.870
+ 2954 o ala 304 24.461 -36.121 48.679 -0.550 1.550 0.000
+ 2955 n ile 305 26.475 -35.071 48.484 -0.400 1.830
+ 2956 h ile 305 27.326 -34.829 48.951 0.250 0.800
+ 2957 ca ile 305 26.242 -34.714 47.081 0.100 2.265
+ 2958 cb ile 305 27.327 -33.747 46.576 0.000 2.265
+ 2959 cg2 ile 305 27.102 -33.412 45.098 0.000 2.165
+ 2960 cg1 ile 305 27.295 -32.463 47.412 0.000 2.235
+ 2961 cd1 ile 305 28.209 -31.352 46.890 0.000 2.165
+ 2962 c ile 305 26.075 -35.916 46.160 0.600 1.870
+ 2963 o ile 305 25.177 -35.957 45.326 -0.550 1.550 0.000
+ 2964 n tyr 306 26.950 -36.918 46.399 -0.400 1.830
+ 2965 h tyr 306 27.677 -36.789 47.074 0.250 0.800
+ 2966 ca tyr 306 26.812 -38.206 45.710 0.100 2.265
+ 2967 cb tyr 306 27.937 -39.144 46.181 0.000 2.235
+ 2968 cg tyr 306 27.853 -40.491 45.496 0.000 2.040
+ 2969 cd1 tyr 306 28.263 -40.610 44.153 0.000 1.990
+ 2970 ce1 tyr 306 28.110 -41.847 43.507 0.000 1.990
+ 2971 cd2 tyr 306 27.341 -41.586 46.223 0.000 1.990
+ 2972 ce2 tyr 306 27.185 -42.820 45.574 0.000 1.990
+ 2973 cz tyr 306 27.554 -42.930 44.219 0.250 2.040
+ 2974 oh tyr 306 27.357 -44.132 43.571 -0.650 1.550
+ 2975 hh tyr 306 27.663 -44.070 42.675 0.400 0.760
+ 2976 c tyr 306 25.438 -38.862 45.834 0.600 1.870
+ 2977 o tyr 306 24.943 -39.486 44.902 -0.550 1.550 0.000
+ 2978 n gln 307 24.849 -38.675 47.033 -0.400 1.830
+ 2979 h gln 307 25.303 -38.122 47.734 0.250 0.800
+ 2980 ca gln 307 23.524 -39.253 47.257 0.100 2.265
+ 2981 cb gln 307 23.483 -39.941 48.620 0.000 2.235
+ 2982 cg gln 307 24.594 -40.972 48.812 0.000 2.235
+ 2983 cd gln 307 24.511 -41.534 50.211 0.550 1.870
+ 2984 oe1 gln 307 24.024 -42.635 50.439 -0.550 1.550
+ 2985 ne2 gln 307 25.019 -40.718 51.148 -0.600 1.830
+ 2986 he21 gln 307 25.410 -39.829 50.900 0.300 0.800
+ 2987 he22 gln 307 25.009 -40.999 52.106 0.300 0.800
+ 2988 c gln 307 22.364 -38.279 47.121 0.600 1.870
+ 2989 o gln 307 21.271 -38.528 47.613 -0.550 1.550 0.000
+ 2990 n arg 308 22.657 -37.148 46.440 -0.400 1.830
+ 2991 h arg 308 23.576 -37.043 46.060 0.250 0.800
+ 2992 ca arg 308 21.666 -36.093 46.193 0.100 2.265
+ 2993 cb arg 308 20.774 -36.453 44.996 0.000 2.235
+ 2994 cg arg 308 21.565 -36.558 43.686 0.000 2.235
+ 2995 cd arg 308 20.661 -36.841 42.484 0.100 2.235
+ 2996 ne arg 308 21.421 -36.860 41.237 -0.400 1.830
+ 2997 he arg 308 22.171 -37.514 41.117 0.300 0.800
+ 2998 cz arg 308 21.135 -35.993 40.240 0.500 1.870
+ 2999 nh1 arg 308 20.124 -35.137 40.350 -0.450 1.830
+ 3000 hh11 arg 308 19.537 -35.132 41.159 0.350 0.600
+ 3001 hh12 arg 308 19.946 -34.480 39.611 0.350 0.600
+ 3002 nh2 arg 308 21.868 -35.991 39.130 -0.450 1.830
+ 3003 hh21 arg 308 22.609 -36.652 39.000 0.350 0.600
+ 3004 hh22 arg 308 21.676 -35.318 38.412 0.350 0.600
+ 3005 c arg 308 20.861 -35.614 47.398 0.600 1.870
+ 3006 o arg 308 19.639 -35.554 47.390 -0.550 1.550 1.000
+ 3007 n lys 309 21.640 -35.285 48.445 -0.400 1.830
+ 3008 h lys 309 22.630 -35.293 48.317 0.250 0.800
+ 3009 ca lys 309 21.070 -34.902 49.737 0.100 2.265
+ 3010 cb lys 309 21.847 -35.586 50.859 0.000 2.235
+ 3011 cg lys 309 21.747 -37.113 50.882 0.000 2.235
+ 3012 cd lys 309 22.825 -37.735 51.773 0.000 2.235
+ 3013 ce lys 309 22.856 -37.173 53.195 0.250 2.235
+ 3014 nz lys 309 24.007 -37.745 53.908 -0.300 1.650
+ 3015 hz1 lys 309 24.022 -37.395 54.888 0.350 0.600
+ 3016 hz2 lys 309 24.885 -37.457 53.429 0.350 0.600
+ 3017 hz3 lys 309 23.925 -38.781 53.908 0.350 0.600
+ 3018 c lys 309 21.063 -33.407 50.004 0.600 1.870
+ 3019 o lys 309 20.253 -32.900 50.770 -0.550 1.550 1.000
+ 3020 n val 310 22.029 -32.731 49.350 -0.400 1.830
+ 3021 h val 310 22.597 -33.194 48.670 0.250 0.800
+ 3022 ca val 310 22.193 -31.295 49.576 0.100 2.265
+ 3023 cb val 310 23.625 -30.872 49.197 0.000 2.265
+ 3024 cg1 val 310 23.904 -29.375 49.382 0.000 2.165
+ 3025 cg2 val 310 24.636 -31.703 49.984 0.000 2.165
+ 3026 c val 310 21.166 -30.464 48.829 0.600 1.870
+ 3027 o val 310 20.896 -30.665 47.651 -0.550 1.550 0.000
+ 3028 n glu 311 20.630 -29.493 49.593 -0.400 1.830
+ 3029 h glu 311 20.888 -29.442 50.557 0.250 0.800
+ 3030 ca glu 311 19.779 -28.468 48.993 0.100 2.265
+ 3031 cb glu 311 19.199 -27.591 50.111 0.000 2.235
+ 3032 cg glu 311 17.829 -26.952 49.832 0.000 2.235
+ 3033 cd glu 311 17.894 -25.945 48.699 0.140 1.870
+ 3034 oe1 glu 311 18.417 -24.853 48.910 -0.570 1.660
+ 3035 oe2 glu 311 17.414 -26.258 47.612 -0.570 1.660
+ 3036 c glu 311 20.521 -27.642 47.953 0.600 1.870
+ 3037 o glu 311 21.550 -27.034 48.224 -0.550 1.550 -1.000
+ 3038 n ala 312 19.959 -27.699 46.732 -0.400 1.830
+ 3039 h ala 312 19.050 -28.104 46.622 0.250 0.800
+ 3040 ca ala 312 20.662 -27.088 45.608 0.100 2.265
+ 3041 cb ala 312 20.386 -27.879 44.330 0.000 2.165
+ 3042 c ala 312 20.298 -25.630 45.393 0.600 1.870
+ 3043 o ala 312 19.135 -25.279 45.233 -0.550 1.550 0.000
+ 3044 n pro 313 21.365 -24.783 45.402 -0.250 1.830
+ 3045 cd pro 313 22.767 -25.161 45.563 0.100 2.235
+ 3046 ca pro 313 21.193 -23.324 45.316 0.100 2.265
+ 3047 cb pro 313 22.635 -22.817 45.236 0.000 2.235
+ 3048 cg pro 313 23.461 -23.870 45.967 0.000 2.235
+ 3049 c pro 313 20.309 -22.803 44.192 0.600 1.870
+ 3050 o pro 313 19.586 -21.826 44.351 -0.550 1.550 0.000
+ 3051 n phe 314 20.392 -23.518 43.054 -0.400 1.830
+ 3052 h phe 314 21.034 -24.281 42.982 0.250 0.800
+ 3053 ca phe 314 19.526 -23.148 41.938 0.100 2.265
+ 3054 cb phe 314 20.329 -22.365 40.890 0.000 2.235
+ 3055 cg phe 314 19.479 -21.967 39.703 0.000 2.040
+ 3056 cd1 phe 314 18.386 -21.088 39.877 0.000 1.990
+ 3057 cd2 phe 314 19.800 -22.497 38.435 0.000 1.990
+ 3058 ce1 phe 314 17.589 -20.748 38.767 0.000 1.990
+ 3059 ce2 phe 314 19.005 -22.156 37.326 0.000 1.990
+ 3060 cz phe 314 17.904 -21.291 37.504 0.000 1.990
+ 3061 c phe 314 18.816 -24.335 41.321 0.600 1.870
+ 3062 o phe 314 19.424 -25.245 40.773 -0.550 1.550 0.000
+ 3063 n ile 315 17.478 -24.247 41.416 -0.400 1.830
+ 3064 h ile 315 17.066 -23.499 41.936 0.250 0.800
+ 3065 ca ile 315 16.639 -25.209 40.703 0.100 2.265
+ 3066 cb ile 315 15.732 -25.952 41.703 0.000 2.265
+ 3067 cg2 ile 315 14.858 -26.992 40.991 0.000 2.165
+ 3068 cg1 ile 315 16.580 -26.624 42.790 0.000 2.235
+ 3069 cd1 ile 315 15.759 -27.292 43.893 0.000 2.165
+ 3070 c ile 315 15.827 -24.490 39.633 0.600 1.870
+ 3071 o ile 315 15.023 -23.617 39.938 -0.550 1.550 0.000
+ 3072 n pro 316 16.080 -24.879 38.349 -0.250 1.830
+ 3073 cd pro 316 17.039 -25.895 37.922 0.100 2.235
+ 3074 ca pro 316 15.400 -24.235 37.211 0.100 2.265
+ 3075 cb pro 316 15.968 -24.983 35.998 0.000 2.235
+ 3076 cg pro 316 17.305 -25.560 36.459 0.000 2.235
+ 3077 c pro 316 13.881 -24.303 37.271 0.600 1.870
+ 3078 o pro 316 13.308 -25.214 37.855 -0.550 1.550 0.000
+ 3079 n lys 317 13.250 -23.289 36.645 -0.400 1.830
+ 3080 h lys 317 13.761 -22.585 36.151 0.250 0.800
+ 3081 ca lys 317 11.787 -23.321 36.641 0.100 2.265
+ 3082 cb lys 317 11.213 -21.895 36.674 0.000 2.235
+ 3083 cg lys 317 9.696 -21.831 36.913 0.000 2.235
+ 3084 cd lys 317 9.280 -22.468 38.244 0.000 2.235
+ 3085 ce lys 317 7.767 -22.492 38.482 0.250 2.235
+ 3086 nz lys 317 7.104 -23.304 37.452 -0.300 1.650
+ 3087 hz1 lys 317 7.570 -24.232 37.379 0.350 0.600
+ 3088 hz2 lys 317 7.170 -22.830 36.529 0.350 0.600
+ 3089 hz3 lys 317 6.104 -23.447 37.698 0.350 0.600
+ 3090 c lys 317 11.213 -24.136 35.492 0.600 1.870
+ 3091 o lys 317 11.601 -23.987 34.340 -0.550 1.550 1.000
+ 3092 n phe 318 10.273 -25.021 35.885 -0.400 1.830
+ 3093 h phe 318 10.025 -25.080 36.851 0.250 0.800
+ 3094 ca phe 318 9.639 -25.901 34.903 0.100 2.265
+ 3095 cb phe 318 9.918 -27.375 35.210 0.000 2.235
+ 3096 cg phe 318 11.391 -27.615 35.439 0.000 2.040
+ 3097 cd1 phe 318 12.293 -27.540 34.355 0.000 1.990
+ 3098 cd2 phe 318 11.837 -27.917 36.744 0.000 1.990
+ 3099 ce1 phe 318 13.662 -27.769 34.585 0.000 1.990
+ 3100 ce2 phe 318 13.208 -28.146 36.969 0.000 1.990
+ 3101 cz phe 318 14.108 -28.072 35.887 0.000 1.990
+ 3102 c phe 318 8.142 -25.709 34.856 0.600 1.870
+ 3103 o phe 318 7.526 -25.261 35.814 -0.550 1.550 0.000
+ 3104 n lys 319 7.572 -26.083 33.701 -0.400 1.830
+ 3105 h lys 319 8.107 -26.465 32.947 0.250 0.800
+ 3106 ca lys 319 6.117 -25.976 33.634 0.100 2.265
+ 3107 cb lys 319 5.685 -25.304 32.332 0.000 2.235
+ 3108 cg lys 319 6.339 -23.932 32.157 0.000 2.235
+ 3109 cd lys 319 6.098 -23.339 30.772 0.000 2.235
+ 3110 ce lys 319 6.886 -22.048 30.562 0.250 2.235
+ 3111 nz lys 319 6.720 -21.608 29.173 -0.300 1.650
+ 3112 hz1 lys 319 5.719 -21.396 28.979 0.350 0.600
+ 3113 hz2 lys 319 7.047 -22.370 28.541 0.350 0.600
+ 3114 hz3 lys 319 7.291 -20.754 29.016 0.350 0.600
+ 3115 c lys 319 5.428 -27.312 33.815 0.600 1.870
+ 3116 o lys 319 4.373 -27.421 34.427 -0.550 1.550 1.000
+ 3117 n gly 320 6.112 -28.327 33.259 -0.400 1.830
+ 3118 h gly 320 6.977 -28.151 32.793 0.250 0.800
+ 3119 ca gly 320 5.617 -29.691 33.398 0.100 2.235
+ 3120 c gly 320 6.350 -30.655 32.487 0.600 1.870
+ 3121 o gly 320 7.456 -30.397 32.025 -0.550 1.550 0.000
+ 3122 n pro 321 5.666 -31.800 32.234 -0.250 1.830
+ 3123 cd pro 321 4.347 -32.153 32.756 0.100 2.235
+ 3124 ca pro 321 6.239 -32.841 31.371 0.100 2.265
+ 3125 cb pro 321 5.267 -34.010 31.576 0.000 2.235
+ 3126 cg pro 321 3.927 -33.361 31.927 0.000 2.235
+ 3127 c pro 321 6.374 -32.401 29.921 0.600 1.870
+ 3128 o pro 321 5.403 -32.196 29.202 -0.550 1.550 0.000
+ 3129 n gly 322 7.656 -32.264 29.542 -0.400 1.830
+ 3130 h gly 322 8.380 -32.416 30.213 0.250 0.800
+ 3131 ca gly 322 7.951 -31.822 28.180 0.100 2.235
+ 3132 c gly 322 8.193 -30.330 28.024 0.600 1.870
+ 3133 o gly 322 8.112 -29.788 26.928 -0.550 1.550 0.000
+ 3134 n asp 323 8.507 -29.686 29.168 -0.400 1.830
+ 3135 h asp 323 8.557 -30.178 30.038 0.250 0.800
+ 3136 ca asp 323 8.841 -28.264 29.091 0.100 2.265
+ 3137 cb asp 323 8.709 -27.635 30.486 0.000 2.235
+ 3138 cg asp 323 8.947 -26.130 30.493 0.140 1.870
+ 3139 od1 asp 323 8.562 -25.444 29.545 -0.570 1.660
+ 3140 od2 asp 323 9.526 -25.648 31.462 -0.570 1.660
+ 3141 c asp 323 10.208 -28.005 28.474 0.600 1.870
+ 3142 o asp 323 11.222 -28.573 28.863 -0.550 1.550 -1.000
+ 3143 n thr 324 10.160 -27.109 27.470 -0.400 1.830
+ 3144 h thr 324 9.298 -26.654 27.245 0.250 0.800
+ 3145 ca thr 324 11.384 -26.821 26.723 0.100 2.265
+ 3146 cb thr 324 11.231 -27.276 25.263 0.250 2.265
+ 3147 og1 thr 324 10.305 -28.363 25.164 -0.650 1.550
+ 3148 hg1 thr 324 10.633 -29.056 25.725 0.400 0.760
+ 3149 cg2 thr 324 12.574 -27.680 24.651 0.000 2.165
+ 3150 c thr 324 11.823 -25.360 26.809 0.600 1.870
+ 3151 o thr 324 12.545 -24.840 25.966 -0.550 1.550 0.000
+ 3152 n ser 325 11.340 -24.709 27.890 -0.400 1.830
+ 3153 h ser 325 10.793 -25.196 28.570 0.250 0.800
+ 3154 ca ser 325 11.654 -23.286 28.062 0.100 2.265
+ 3155 cb ser 325 10.636 -22.622 28.993 0.250 2.235
+ 3156 og ser 325 10.691 -23.208 30.297 -0.650 1.550
+ 3157 hg ser 325 10.253 -24.050 30.245 0.400 0.760
+ 3158 c ser 325 13.073 -22.962 28.510 0.600 1.870
+ 3159 o ser 325 13.486 -21.809 28.546 -0.550 1.550 0.000
+ 3160 n asn 326 13.801 -24.045 28.839 -0.400 1.830
+ 3161 h asn 326 13.397 -24.959 28.804 0.250 0.800
+ 3162 ca asn 326 15.212 -23.878 29.181 0.100 2.265
+ 3163 cb asn 326 15.589 -24.801 30.337 0.000 2.235
+ 3164 cg asn 326 14.935 -24.339 31.624 0.550 1.870
+ 3165 od1 asn 326 15.352 -23.370 32.248 -0.550 1.550
+ 3166 nd2 asn 326 13.878 -25.081 31.993 -0.600 1.830
+ 3167 hd21 asn 326 13.621 -25.886 31.458 0.300 0.800
+ 3168 hd22 asn 326 13.335 -24.847 32.801 0.300 0.800
+ 3169 c asn 326 16.183 -24.085 28.028 0.600 1.870
+ 3170 o asn 326 17.376 -23.835 28.153 -0.550 1.550 0.000
+ 3171 n phe 327 15.618 -24.553 26.898 -0.400 1.830
+ 3172 h phe 327 14.633 -24.707 26.838 0.250 0.800
+ 3173 ca phe 327 16.464 -24.729 25.719 0.100 2.265
+ 3174 cb phe 327 16.163 -26.066 25.033 0.000 2.235
+ 3175 cg phe 327 16.683 -27.232 25.845 0.000 2.040
+ 3176 cd1 phe 327 17.971 -27.739 25.564 0.000 1.990
+ 3177 cd2 phe 327 15.878 -27.802 26.856 0.000 1.990
+ 3178 ce1 phe 327 18.456 -28.842 26.295 0.000 1.990
+ 3179 ce2 phe 327 16.363 -28.902 27.589 0.000 1.990
+ 3180 cz phe 327 17.643 -29.417 27.295 0.000 1.990
+ 3181 c phe 327 16.321 -23.589 24.728 0.600 1.870
+ 3182 o phe 327 15.414 -22.770 24.814 -0.550 1.550 0.000
+ 3183 n asp 328 17.277 -23.590 23.779 -0.400 1.830
+ 3184 h asp 328 17.959 -24.320 23.757 0.250 0.800
+ 3185 ca asp 328 17.241 -22.595 22.710 0.100 2.265
+ 3186 cb asp 328 18.689 -22.262 22.308 0.000 2.235
+ 3187 cg asp 328 18.781 -21.092 21.343 0.140 1.870
+ 3188 od1 asp 328 18.314 -20.004 21.685 -0.570 1.660
+ 3189 od2 asp 328 19.313 -21.280 20.252 -0.570 1.660
+ 3190 c asp 328 16.391 -23.075 21.543 0.600 1.870
+ 3191 o asp 328 16.084 -24.254 21.408 -0.550 1.550 -1.000
+ 3192 n asp 329 16.005 -22.089 20.714 -0.400 1.830
+ 3193 h asp 329 16.334 -21.156 20.863 0.250 0.800
+ 3194 ca asp 329 15.188 -22.421 19.551 0.100 2.265
+ 3195 cb asp 329 14.161 -21.320 19.270 0.000 2.235
+ 3196 cg asp 329 13.225 -21.159 20.452 0.140 1.870
+ 3197 od1 asp 329 12.294 -21.955 20.572 -0.570 1.660
+ 3198 od2 asp 329 13.431 -20.244 21.246 -0.570 1.660
+ 3199 c asp 329 16.031 -22.673 18.321 0.600 1.870
+ 3200 o asp 329 16.912 -21.898 17.965 -0.550 1.550 -1.000
+ 3201 n tyr 330 15.717 -23.819 17.692 -0.400 1.830
+ 3202 h tyr 330 14.974 -24.396 18.028 0.250 0.800
+ 3203 ca tyr 330 16.489 -24.191 16.508 0.100 2.265
+ 3204 cb tyr 330 17.314 -25.456 16.776 0.000 2.235
+ 3205 cg tyr 330 18.335 -25.187 17.858 0.000 2.040
+ 3206 cd1 tyr 330 19.536 -24.528 17.523 0.000 1.990
+ 3207 ce1 tyr 330 20.475 -24.265 18.534 0.000 1.990
+ 3208 cd2 tyr 330 18.052 -25.597 19.176 0.000 1.990
+ 3209 ce2 tyr 330 18.988 -25.325 20.186 0.000 1.990
+ 3210 cz tyr 330 20.190 -24.672 19.854 0.250 2.040
+ 3211 oh tyr 330 21.112 -24.434 20.855 -0.650 1.550
+ 3212 hh tyr 330 21.812 -23.885 20.528 0.400 0.760
+ 3213 c tyr 330 15.616 -24.385 15.291 0.600 1.870
+ 3214 o tyr 330 14.428 -24.671 15.388 -0.550 1.550 0.000
+ 3215 n glu 331 16.279 -24.233 14.128 -0.400 1.830
+ 3216 h glu 331 17.244 -23.970 14.119 0.250 0.800
+ 3217 ca glu 331 15.574 -24.582 12.898 0.100 2.265
+ 3218 cb glu 331 16.197 -23.860 11.701 0.000 2.235
+ 3219 cg glu 331 15.295 -23.874 10.462 0.000 2.235
+ 3220 cd glu 331 15.910 -23.018 9.373 0.140 1.870
+ 3221 oe1 glu 331 15.737 -21.801 9.415 -0.570 1.660
+ 3222 oe2 glu 331 16.553 -23.569 8.484 -0.570 1.660
+ 3223 c glu 331 15.521 -26.086 12.705 0.600 1.870
+ 3224 o glu 331 16.527 -26.761 12.518 -0.550 1.550 -1.000
+ 3225 n glu 332 14.279 -26.580 12.831 -0.400 1.830
+ 3226 h glu 332 13.490 -25.967 12.861 0.250 0.800
+ 3227 ca glu 332 14.143 -28.023 12.994 0.100 2.265
+ 3228 cb glu 332 13.452 -28.349 14.321 0.000 2.235
+ 3229 cg glu 332 12.245 -27.477 14.676 0.000 2.235
+ 3230 cd glu 332 11.753 -27.862 16.053 0.140 1.870
+ 3231 oe1 glu 332 11.193 -28.947 16.188 -0.570 1.660
+ 3232 oe2 glu 332 11.932 -27.081 16.984 -0.570 1.660
+ 3233 c glu 332 13.560 -28.763 11.812 0.600 1.870
+ 3234 o glu 332 12.520 -28.424 11.261 -0.550 1.550 -1.000
+ 3235 n glu 333 14.348 -29.786 11.432 -0.400 1.830
+ 3236 h glu 333 15.127 -30.044 12.004 0.250 0.800
+ 3237 ca glu 333 14.084 -30.490 10.179 0.100 2.265
+ 3238 cb glu 333 15.383 -30.604 9.373 0.000 2.235
+ 3239 cg glu 333 16.075 -29.263 9.100 0.000 2.235
+ 3240 cd glu 333 17.409 -29.506 8.415 0.140 1.870
+ 3241 oe1 glu 333 18.353 -29.915 9.093 -0.570 1.660
+ 3242 oe2 glu 333 17.498 -29.281 7.209 -0.570 1.660
+ 3243 c glu 333 13.484 -31.867 10.389 0.600 1.870
+ 3244 o glu 333 13.528 -32.429 11.478 -0.550 1.550 -1.000
+ 3245 n glu 334 12.937 -32.395 9.276 -0.400 1.830
+ 3246 h glu 334 12.930 -31.881 8.418 0.250 0.800
+ 3247 ca glu 334 12.475 -33.782 9.340 0.100 2.265
+ 3248 cb glu 334 11.367 -34.062 8.310 0.000 2.235
+ 3249 cg glu 334 11.808 -33.982 6.842 0.000 2.235
+ 3250 cd glu 334 10.679 -34.452 5.941 0.140 1.870
+ 3251 oe1 glu 334 10.499 -35.662 5.806 -0.570 1.660
+ 3252 oe2 glu 334 9.993 -33.608 5.367 -0.570 1.660
+ 3253 c glu 334 13.605 -34.790 9.223 0.600 1.870
+ 3254 o glu 334 14.700 -34.488 8.761 -0.550 1.550 -1.000
+ 3255 n ile 335 13.284 -36.004 9.702 -0.400 1.830
+ 3256 h ile 335 12.350 -36.196 9.999 0.250 0.800
+ 3257 ca ile 335 14.334 -37.016 9.792 0.100 2.265
+ 3258 cb ile 335 14.362 -37.701 11.176 0.000 2.265
+ 3259 cg2 ile 335 15.546 -38.674 11.258 0.000 2.165
+ 3260 cg1 ile 335 14.464 -36.695 12.333 0.000 2.235
+ 3261 cd1 ile 335 13.133 -36.125 12.834 0.000 2.165
+ 3262 c ile 335 14.217 -38.035 8.675 0.600 1.870
+ 3263 o ile 335 13.278 -38.821 8.601 -0.550 1.550 0.000
+ 3264 n arg 336 15.241 -37.965 7.801 -0.400 1.830
+ 3265 h arg 336 15.983 -37.314 7.957 0.250 0.800
+ 3266 ca arg 336 15.257 -38.899 6.680 0.100 2.265
+ 3267 cb arg 336 16.098 -38.348 5.520 0.000 2.235
+ 3268 cg arg 336 17.568 -38.089 5.871 0.000 2.235
+ 3269 cd arg 336 18.423 -37.724 4.659 0.100 2.235
+ 3270 ne arg 336 17.962 -36.491 4.021 -0.400 1.830
+ 3271 he arg 336 17.301 -35.905 4.494 0.300 0.800
+ 3272 cz arg 336 18.446 -36.133 2.812 0.500 1.870
+ 3273 nh1 arg 336 19.323 -36.902 2.167 -0.450 1.830
+ 3274 hh11 arg 336 19.634 -37.767 2.566 0.350 0.600
+ 3275 hh12 arg 336 19.676 -36.618 1.276 0.350 0.600
+ 3276 nh2 arg 336 18.039 -34.996 2.253 -0.450 1.830
+ 3277 hh21 arg 336 17.392 -34.403 2.733 0.350 0.600
+ 3278 hh22 arg 336 18.372 -34.728 1.350 0.350 0.600
+ 3279 c arg 336 15.713 -40.298 7.048 0.600 1.870
+ 3280 o arg 336 16.741 -40.507 7.680 -0.550 1.550 1.000
+ 3281 n val 337 14.886 -41.253 6.592 -0.400 1.830
+ 3282 h val 337 14.004 -41.015 6.187 0.250 0.800
+ 3283 ca val 337 15.364 -42.632 6.571 0.100 2.265
+ 3284 cb val 337 14.566 -43.539 7.522 0.000 2.265
+ 3285 cg1 val 337 15.195 -44.936 7.590 0.000 2.165
+ 3286 cg2 val 337 14.425 -42.929 8.921 0.000 2.165
+ 3287 c val 337 15.297 -43.154 5.150 0.600 1.870
+ 3288 o val 337 14.237 -43.206 4.536 -0.550 1.550 0.000
+ 3289 n pser 338 16.493 -43.522 4.657 -0.400 1.830
+ 3290 h pser 338 17.303 -43.459 5.240 0.250 0.800
+ 3291 ca pser 338 16.581 -44.022 3.285 0.100 2.265
+ 3292 cb pser 338 18.056 -44.142 2.884 0.000 2.235
+ 3293 og pser 338 18.187 -44.355 1.444 -0.460 1.600
+ 3294 po4 pser 338 18.302 -43.105 0.512 0.900 1.900
+ 3295 oc1 pser 338 18.659 -43.694 -0.876 -0.620 1.660
+ 3296 oc2 pser 338 19.529 -42.341 1.061 -0.620 1.660
+ 3297 ot pser 338 16.934 -42.294 0.580 -0.600 1.550
+ 3298 ht pser 338 16.461 -42.377 -0.236 0.400 0.800
+ 3299 c pser 338 15.860 -45.341 3.088 0.600 1.870
+ 3300 o pser 338 15.685 -46.118 4.017 -0.550 1.550 -1.000
+ 3301 n ile 339 15.440 -45.552 1.828 -0.400 1.830
+ 3302 h ile 339 15.629 -44.867 1.123 0.250 0.800
+ 3303 ca ile 339 14.838 -46.852 1.525 0.100 2.265
+ 3304 cb ile 339 13.825 -46.730 0.380 0.000 2.265
+ 3305 cg2 ile 339 12.676 -45.820 0.831 0.000 2.165
+ 3306 cg1 ile 339 14.476 -46.219 -0.910 0.000 2.235
+ 3307 cd1 ile 339 13.491 -46.145 -2.080 0.000 2.165
+ 3308 c ile 339 15.836 -47.981 1.278 0.600 1.870
+ 3309 o ile 339 15.475 -49.142 1.128 -0.550 1.550 0.000
+ 3310 n asn 340 17.121 -47.575 1.291 -0.400 1.830
+ 3311 h asn 340 17.346 -46.603 1.352 0.250 0.800
+ 3312 ca asn 340 18.202 -48.558 1.274 0.100 2.265
+ 3313 cb asn 340 18.757 -48.783 -0.146 0.000 2.235
+ 3314 cg asn 340 19.000 -47.517 -0.966 0.550 1.870
+ 3315 od1 asn 340 18.784 -47.516 -2.171 -0.550 1.550
+ 3316 nd2 asn 340 19.467 -46.452 -0.290 -0.600 1.830
+ 3317 hd21 asn 340 19.650 -45.598 -0.782 0.300 0.800
+ 3318 hd22 asn 340 19.625 -46.447 0.700 0.300 0.800
+ 3319 c asn 340 19.296 -48.224 2.271 0.600 1.870
+ 3320 o asn 340 19.393 -47.108 2.764 -0.550 1.550 0.000
+ 3321 n glu 341 20.103 -49.260 2.563 -0.400 1.830
+ 3322 h glu 341 20.038 -50.117 2.053 0.250 0.800
+ 3323 ca glu 341 21.106 -49.077 3.610 0.100 2.265
+ 3324 cb glu 341 21.540 -50.431 4.182 0.000 2.235
+ 3325 cg glu 341 22.393 -50.290 5.449 0.000 2.235
+ 3326 cd glu 341 22.840 -51.651 5.933 0.140 1.870
+ 3327 oe1 glu 341 22.257 -52.146 6.893 -0.570 1.660
+ 3328 oe2 glu 341 23.772 -52.208 5.355 -0.570 1.660
+ 3329 c glu 341 22.305 -48.249 3.192 0.600 1.870
+ 3330 o glu 341 22.943 -48.486 2.174 -0.550 1.550 -1.000
+ 3331 n lys 342 22.578 -47.268 4.069 -0.400 1.830
+ 3332 h lys 342 21.962 -47.110 4.841 0.250 0.800
+ 3333 ca lys 342 23.835 -46.539 3.960 0.100 2.265
+ 3334 cb lys 342 23.575 -45.029 3.996 0.000 2.235
+ 3335 cg lys 342 22.673 -44.537 2.859 0.000 2.235
+ 3336 cd lys 342 23.331 -44.662 1.481 0.000 2.235
+ 3337 ce lys 342 22.430 -44.187 0.338 0.250 2.235
+ 3338 nz lys 342 22.053 -42.780 0.541 -0.300 1.650
+ 3339 hz1 lys 342 22.889 -42.163 0.583 0.350 0.600
+ 3340 hz2 lys 342 21.526 -42.696 1.435 0.350 0.600
+ 3341 hz3 lys 342 21.415 -42.476 -0.224 0.350 0.600
+ 3342 c lys 342 24.781 -46.954 5.067 0.600 1.870
+ 3343 o lys 342 24.394 -47.071 6.224 -0.550 1.550 1.000
+ 3344 n cys 343 26.044 -47.179 4.642 -0.400 1.830
+ 3345 h cys 343 26.238 -47.096 3.664 0.250 0.800
+ 3346 ca cys 343 27.151 -47.387 5.587 0.100 2.265
+ 3347 cb cys 343 27.707 -46.033 6.040 0.190 2.235
+ 3348 sg cys 343 28.195 -45.001 4.635 -0.300 1.890
+ 3349 hg cys 343 29.139 -45.631 3.931 0.110 0.800
+ 3350 c cys 343 26.914 -48.321 6.770 0.600 1.870
+ 3351 o cys 343 27.220 -48.011 7.916 -0.550 1.550 0.000
+ 3352 n gly 344 26.335 -49.489 6.427 -0.400 1.830
+ 3353 h gly 344 26.165 -49.704 5.465 0.250 0.800
+ 3354 ca gly 344 26.006 -50.454 7.478 0.100 2.235
+ 3355 c gly 344 27.201 -51.231 7.991 0.600 1.870
+ 3356 o gly 344 27.343 -51.486 9.180 -0.550 1.550 0.000
+ 3357 n lys 345 28.078 -51.565 7.023 -0.400 1.830
+ 3358 h lys 345 27.876 -51.335 6.071 0.250 0.800
+ 3359 ca lys 345 29.335 -52.226 7.378 0.100 2.265
+ 3360 cb lys 345 30.016 -52.761 6.113 0.000 2.235
+ 3361 cg lys 345 31.140 -53.756 6.420 0.000 2.235
+ 3362 cd lys 345 30.622 -54.977 7.181 0.000 2.235
+ 3363 ce lys 345 31.748 -55.857 7.721 0.250 2.235
+ 3364 nz lys 345 31.157 -56.995 8.437 -0.300 1.650
+ 3365 hz1 lys 345 30.773 -57.673 7.747 0.350 0.600
+ 3366 hz2 lys 345 30.391 -56.651 9.051 0.350 0.600
+ 3367 hz3 lys 345 31.884 -57.463 9.015 0.350 0.600
+ 3368 c lys 345 30.284 -51.374 8.213 0.600 1.870
+ 3369 o lys 345 31.013 -51.861 9.070 -0.550 1.550 1.000
+ 3370 n glu 346 30.195 -50.058 7.944 -0.400 1.830
+ 3371 h glu 346 29.580 -49.743 7.221 0.250 0.800
+ 3372 ca glu 346 30.917 -49.086 8.767 0.100 2.265
+ 3373 cb glu 346 30.847 -47.688 8.141 0.000 2.235
+ 3374 cg glu 346 31.764 -47.429 6.932 0.000 2.235
+ 3375 cd glu 346 31.286 -48.042 5.619 0.140 1.870
+ 3376 oe1 glu 346 30.159 -48.526 5.536 -0.570 1.660
+ 3377 oe2 glu 346 32.061 -48.021 4.664 -0.570 1.660
+ 3378 c glu 346 30.411 -49.025 10.198 0.600 1.870
+ 3379 o glu 346 31.169 -48.867 11.146 -0.550 1.550 -1.000
+ 3380 n phe 347 29.077 -49.177 10.302 -0.400 1.830
+ 3381 h phe 347 28.517 -49.307 9.482 0.250 0.800
+ 3382 ca phe 347 28.473 -49.165 11.634 0.100 2.265
+ 3383 cb phe 347 27.392 -48.082 11.714 0.000 2.235
+ 3384 cg phe 347 28.004 -46.708 11.542 0.000 2.040
+ 3385 cd1 phe 347 27.858 -46.030 10.311 0.000 1.990
+ 3386 cd2 phe 347 28.709 -46.124 12.617 0.000 1.990
+ 3387 ce1 phe 347 28.427 -44.752 10.153 0.000 1.990
+ 3388 ce2 phe 347 29.277 -44.845 12.461 0.000 1.990
+ 3389 cz phe 347 29.130 -44.171 11.230 0.000 1.990
+ 3390 c phe 347 27.938 -50.517 12.067 0.600 1.870
+ 3391 o phe 347 26.770 -50.675 12.410 -0.550 1.550 0.000
+ 3392 n thr 348 28.866 -51.496 12.046 -0.400 1.830
+ 3393 h thr 348 29.808 -51.278 11.783 0.250 0.800
+ 3394 ca thr 348 28.492 -52.845 12.482 0.100 2.265
+ 3395 cb thr 348 29.547 -53.868 12.026 0.250 2.265
+ 3396 og1 thr 348 29.698 -53.821 10.605 -0.650 1.550
+ 3397 hg1 thr 348 29.943 -52.933 10.380 0.400 0.760
+ 3398 cg2 thr 348 29.233 -55.304 12.462 0.000 2.165
+ 3399 c thr 348 28.235 -52.945 13.982 0.600 1.870
+ 3400 o thr 348 27.215 -53.463 14.419 -0.550 1.550 0.000
+ 3401 n glu 349 29.211 -52.398 14.738 -0.400 1.830
+ 3402 h glu 349 30.000 -51.968 14.299 0.250 0.800
+ 3403 ca glu 349 29.138 -52.474 16.202 0.100 2.265
+ 3404 cb glu 349 30.529 -52.272 16.807 0.000 2.235
+ 3405 cg glu 349 31.572 -53.280 16.318 0.000 2.235
+ 3406 cd glu 349 32.924 -52.937 16.915 0.140 1.870
+ 3407 oe1 glu 349 33.532 -51.965 16.470 -0.570 1.660
+ 3408 oe2 glu 349 33.364 -53.642 17.823 -0.570 1.660
+ 3409 c glu 349 28.153 -51.542 16.896 0.600 1.870
+ 3410 o glu 349 28.076 -51.508 18.119 -0.550 1.550 -1.000
+ 3411 n phe 350 27.411 -50.781 16.067 -0.400 1.830
+ 3412 h phe 350 27.515 -50.856 15.075 0.250 0.800
+ 3413 ca phe 350 26.404 -49.896 16.648 0.150 2.265
+ 3414 cb phe 350 26.096 -48.742 15.681 0.000 2.235
+ 3415 cg phe 350 25.573 -47.548 16.447 0.000 2.040
+ 3416 cd1 phe 350 24.189 -47.427 16.701 0.000 1.990
+ 3417 cd2 phe 350 26.491 -46.579 16.905 0.000 1.990
+ 3418 ce1 phe 350 23.716 -46.332 17.448 0.000 1.990
+ 3419 ce2 phe 350 26.021 -45.480 17.647 0.000 1.990
+ 3420 cz phe 350 24.639 -45.373 17.919 0.000 1.990
+ 3421 c phe 350 25.135 -50.611 17.103 0.140 1.870
+ 3422 oct1 phe 350 24.695 -51.537 16.423 -0.570 1.660
+ 3423 oct2 phe 350 24.599 -50.246 18.147 -0.570 1.660 -1.000
+ Center of Geometry of this list of Atoms(x,y,z)
+ 30.483 -33.802 29.776
+ Total Charge of this list of Atoms
+ 1.000
+
+
+Main > print upar mol 1 end
+
+ PRINT MODULE
+ PRINTING UNIT PARAMETER INFORMATION
+ Unit First/Last Number of subunit atoms at
+ subunits subs bonds angls dihed at cog cent of subs
+
+
+Main > print geom all end
+
+ PRINT MODULE
+ PRINTING GEOMETRICAL QUANTITIES FOR ATOMS
+ GEOMETRY ANALYSIS OF ATOM LIST
+ Center of geometry of atoms at (x,y,z) : 30.483, -33.802, 29.776
+ Max distance of any atom coord from center of geom: 38.15575
+ Xmin, Xmax, Xmax-Xmin : -1.918, 59.051, 60.969
+ Ymin, Ymax, Ymax-Ymin : -61.503, -4.916, 56.587
+ Zmin, Zmax, Zmax-Zmin : -4.245, 57.875, 62.120
+ Maximum number of grid points available (per edge): 250
+ Grid unit spacing, Grid unit volume(x1000) : 0.253, 16.102
+ Grid origin (of Octant) : -1.082, -65.367, -1.789
+ Substrate exclusion radius (srad #.#): 0.000
+ Volume of molecule based on excluded volume : 41695.1
+ Effective Radius based on excluded volume : 21.511
+ DOING RADIAL ANALYSIS OF ATOM LIST
+ Distance between radial steps (rdel #.#): 1.000
+ Number of cosine theta intervals (ncos #.#): 50
+ Number of phi intervals (nphi #.#): 100
+ Minimum radius found : 1.000
+ Maximum radius found : 38.000
+ Average radius : 20.967 +/- 6.211
+ number of holes encounter stepping in r coord : 9774.
+
+
+Main >
+Main > ! FINAL on NCSA computers
+Main > elec calc mol 1 bcfl 2 grid 0.3 dime 240 240 240 maxits 500
+Elec > pdie 2 sdie 78 gcenter 28.99 -29.75 29.57 end
+ ELECTROSTATIC MODULE
+ GRID CONSTANTS
+ Grid dimensioned to (same dime) : user values
+ Grid dimensions (dime # # #) :240,240,240
+ Grid located by (gcen,gcor,cent,same orig,gori) : center specified.
+ Grid origin (range (min,max)) : -7.160 A 64.840 A
+ -65.900 A 6.100 A
+ -6.580 A 65.420 A
+ Grid spacing set to (same dime) : user values
+ Grid spacing (grid #.#) : 0.300 A
+ Do analytic potential calculation (no/analyt) : F
+ DIELECTRIC MAP DEFINITIONS
+ Use probe-accessible surface definition (newmap, & nnewmap):F F
+ Utilize dielectric boundary smoothing (no/smooth) : T
+ BOUNDARY CONDITION CONSTANTS
+ Boundary condition flag (bcfl #) : 2
+ - sum of atoms as independent DH spheres
+ ENVIRONMENTAL CONSTANTS
+ Interior dielectric constant (pdie #.#) : 2.000
+ Interior permittivity :0.1146E-05 e^2ps^2/amuA^3
+ Solvent dielectric constant (sdie #.#) : 78.000
+ Solvent permittivity :0.4468E-04 e^2ps^2/amuA^3
+ Temperature (temp #.#) : 300.000 K
+ Ionic strength (ions #.#) : 0.000 mM
+ Concentration of monovalent cations (ions1p #.#) : 0.000 mM
+ Concentration of divalent cations (ions2p #.#) : 0.000 mM
+ Concentration of trivalent cations (ions3p #.#) : 0.000 mM
+ Concentration of monovalent anions (ions1n #.#) : 0.000 mM
+ Concentration of divalent anions (ions2n #.#) : 0.000 mM
+ Concentration of trivalent anions (ions3n #.#) : 0.000 mM
+ Debye-Huckel parameter : 0.000 1/A
+ ATOM SELECTION
+ Number of atoms selected (mol#...) : 3423
+ X-coordinate of the center of geometry : 30.483 A
+ Y-coordinate of the center of geometry : -33.802 A
+ Z-coordinate of the center of geometry : 29.776 A
+ Net charge of the selected atoms : 1.000 e
+ Effective radius of the selected atoms : 1.830 A
+ ITERATION VALUES
+ Maximum iterations (maxi #) : 500
+ Convergence criteria (conv #.#) :0.1000E-05
+ Linear equation solver flag (solv #) : 1
+ - incomplete Cholesky preconditioned conjugate gradient
+ PERFORMING SETUP AND CALCULATION
+ ITERATION SUMMARY
+ Iterations required : 1
+ Norm of the constant vector :0.4595E+04
+ Norm of the residual vector :0.4451E-02
+ Convergence achieved :0.9686E-06
+Main > print elec zenerg mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+
+
+Main > print elec energy mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic energy for selected atoms :0.158066E+06 kcal/mol
+ ASSIGNMENT
+ Set the variable: energy = 0.15806592915468E+06
+
+
+Main > print elec self mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic self energy for selected atoms :0.194951E+06 kcal/mol
+ ASSIGNMENT
+ Set the variable: self = 0.19495068448741E+06
+
+
+Main > print elec fdcoul mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic finite-difference Coulombic energy :-.339034E+05 kcal/mol
+ ASSIGNMENT
+ Set the variable: fdcoul = -.33903444213439E+05
+
+
+Main > print elec tenerg mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Summed energy terms for selected atoms :-.298131E+04 kcal/mol
+ ASSIGNMENT
+ Set the variable: tenergy = -.29813111192845E+04
+
+
+Main >
+Main >
+Main > stop
+ UHBD termination
+ date/time : 26-Jan- 2 19:48:50 CST
+
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/uhbd2-bin.out b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/uhbd2-bin.out
new file mode 100644
index 0000000000000000000000000000000000000000..a3542e18234ba4cfa4f045844039f9585bdf5e49
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/uhbd2-bin.out
@@ -0,0 +1,3697 @@
+
+
+ UNIVERSITY OF HOUSTON BROWNIAN DYNAMICS (Release experimental)
+
+ AUTHORS : Jeffry Madura
+ : Malcolm Davis
+ : Rebecca Wade
+ : Brock Luty
+ : Michael Gilson
+ : Jan Antosiewicz
+
+ date/time : 26-Jan- 2 19:48:51 CST
+
+
+ CURRENT MAXIMUM PROGRAM DIMENSIONS
+ Maximum Number of Atoms : 20000
+ Maximum Grid Size : 250^3
+ Maximum Number of Subunits : 40
+ Maximum Entries in Atomic Database : 1500
+ Maximum Equivalences in Atomic Database : 1000
+ Maximum Number of Runs : 1000
+ Maximum Number of Reaction Sites : 40
+ Maximum Number of Criteria per Reaction Site : 10
+ Maximum Number of Columns in an Atomic Database : 16
+ Maximum Number of Diffusing Units : 5
+ Maximum Number of Diffusing Subunits : 15
+ Maximum Number of Distance Constraints : 30
+ Maximum Number of Molecules : 50
+ Maximum Number of Time Step Regions : 5
+ Maximum Number of Time Steps for Correlation Func.: 11
+ Maximum Number of Bins for Dihedral Distributions : 360
+ Maximum Number of Trajectories for Analysis : 1
+ Maximum Number of Traj. Files to be Concatenated : 10
+ Maximum Number of User Variables : 1500
+ Maximum Number of Atom Neighbors : 300
+ Maximum Number of Surface Points per Atom : 5000
+ Maximum Number of S+R Surface Points : 100000
+ Maximum Number of Elements in the C{eval} Stack : 20
+ Maximum Number of Blocks for Gaussian Random #s : 1000
+ Maximum Vector length for Vector Processor : 1024
+ Maximum Number of 1-2 and 1-3 Atom Exclusions : 20
+ Maximum Number of 1-4 Interactions per Atom : 40
+ Maximum Number of Bond+Nonbond Interact. per Atom : 20
+ Maximum Number of Bonds : 6000
+ Maximum Number of Angles : 6000
+ Maximum Number of Dihedrals : 8000
+ Maximum Size of the Nonbonded List : 7000000
+
+
+Main >
+Main > read mol 1 file "./bx6_7_bin.pdb" pdb end
+
+ READ MODULE
+ READ COORDINATES
+ Molecule number : 1
+ Coordinate file :./bx6_7_bin.pdb
+ File format :free format PDB
+ REMARK MINIMIZE LIGAND
+
+ REMARK DATE: 6/28/99 10:56:46 CREATED BY USER: cwong
+
+ Atoms read : 3470
+
+
+Main > rdtop new file "./bx6_bin.top" mol 1 end
+./bx6_bin.top
+ WARNING:
+Radii have been assigned from topology file.
+ To change this, read radii after topology file
+
+Main > set radii file "/net/home/cwong/PKA/charmm.uhb" para "charmm_rmin" end
+ SET MODULE
+ Setting : radii
+ Parameter set :charmm_rmin
+ Database file :/net/home/cwong/PKA/
+ Reading of database completed :
+ Number of entries : 1459
+ Number of equivalences : 0
+ Assignments made : 3466
+Main >
+Main > print apar mol 1 end
+
+ PRINT MODULE
+ PRINTING ATOMIC PARAMETER INFORMATION
+ Atom Residue Coordinates(x,y,z) Charge Radii Net Charge
+ 1 n gln 12 38.274 -43.881 53.562 -0.350 1.830
+ 2 ht1 gln 12 37.327 -43.721 53.242 0.150 0.800
+ 3 ht2 gln 12 38.613 -43.010 53.950 0.150 0.800
+ 4 ca gln 12 39.120 -44.269 52.420 0.000 2.265
+ 5 cb gln 12 40.583 -43.936 52.727 0.000 2.235
+ 6 cg gln 12 41.493 -43.882 51.497 0.000 2.235
+ 7 cd gln 12 42.809 -43.252 51.896 0.550 1.870
+ 8 oe1 gln 12 43.436 -43.610 52.888 -0.550 1.550
+ 9 ne2 gln 12 43.188 -42.263 51.070 -0.600 1.830
+ 10 he21 gln 12 42.644 -42.019 50.267 0.300 0.800
+ 11 he22 gln 12 44.022 -41.744 51.254 0.300 0.800
+ 12 c gln 12 38.910 -45.716 51.997 0.600 1.870
+ 13 o gln 12 38.985 -46.073 50.827 -0.550 1.550 0.000
+ 14 n glu 13 38.590 -46.532 53.020 -0.400 1.830
+ 15 h glu 13 38.578 -46.166 53.949 0.250 0.800
+ 16 ca glu 13 38.216 -47.922 52.767 0.100 2.265
+ 17 cb glu 13 38.141 -48.648 54.111 0.000 2.235
+ 18 cg glu 13 37.910 -50.161 54.040 0.000 2.235
+ 19 cd glu 13 38.137 -50.763 55.410 0.140 1.870
+ 20 oe1 glu 13 37.206 -50.764 56.215 -0.570 1.660
+ 21 oe2 glu 13 39.246 -51.226 55.665 -0.570 1.660
+ 22 c glu 13 36.946 -48.070 51.944 0.600 1.870
+ 23 o glu 13 36.805 -48.955 51.109 -0.550 1.550 -1.000
+ 24 n ser 14 36.038 -47.110 52.202 -0.400 1.830
+ 25 h ser 14 36.224 -46.435 52.916 0.250 0.800
+ 26 ca ser 14 34.780 -47.062 51.460 0.100 2.265
+ 27 cb ser 14 33.863 -46.003 52.076 0.250 2.235
+ 28 og ser 14 33.817 -46.177 53.495 -0.650 1.550
+ 29 hg ser 14 33.586 -47.083 53.646 0.400 0.760
+ 30 c ser 14 34.933 -46.815 49.969 0.600 1.870
+ 31 o ser 14 34.298 -47.458 49.142 -0.550 1.550 0.000
+ 32 n val 15 35.822 -45.843 49.667 -0.400 1.830
+ 33 h val 15 36.358 -45.409 50.391 0.250 0.800
+ 34 ca val 15 35.978 -45.449 48.265 0.100 2.265
+ 35 cb val 15 36.507 -44.002 48.166 0.000 2.265
+ 36 cg1 val 15 37.969 -43.865 48.606 0.000 2.165
+ 37 cg2 val 15 36.249 -43.397 46.781 0.000 2.165
+ 38 c val 15 36.761 -46.420 47.385 0.600 1.870
+ 39 o val 15 36.531 -46.525 46.186 -0.550 1.550 0.000
+ 40 n lys 16 37.683 -47.156 48.045 -0.400 1.830
+ 41 h lys 16 37.823 -47.049 49.031 0.250 0.800
+ 42 ca lys 16 38.434 -48.146 47.267 0.100 2.265
+ 43 cb lys 16 39.704 -48.580 48.015 0.000 2.235
+ 44 cg lys 16 39.446 -49.441 49.255 0.000 2.235
+ 45 cd lys 16 40.691 -49.808 50.057 0.000 2.235
+ 46 ce lys 16 40.325 -50.719 51.229 0.250 2.235
+ 47 nz lys 16 41.476 -50.882 52.125 -0.300 1.650
+ 48 hz1 lys 16 41.792 -49.942 52.438 0.350 0.600
+ 49 hz2 lys 16 42.250 -51.355 51.617 0.350 0.600
+ 50 hz3 lys 16 41.188 -51.451 52.949 0.350 0.600
+ 51 c lys 16 37.611 -49.341 46.799 0.600 1.870
+ 52 o lys 16 37.905 -49.970 45.791 -0.550 1.550 1.000
+ 53 n glu 17 36.541 -49.603 47.581 -0.400 1.830
+ 54 h glu 17 36.354 -49.052 48.395 0.250 0.800
+ 55 ca glu 17 35.613 -50.657 47.178 0.100 2.265
+ 56 cb glu 17 35.012 -51.329 48.414 0.000 2.235
+ 57 cg glu 17 36.087 -52.041 49.243 0.000 2.235
+ 58 cd glu 17 35.478 -52.700 50.466 0.140 1.870
+ 59 oe1 glu 17 34.571 -53.516 50.308 -0.570 1.660
+ 60 oe2 glu 17 35.918 -52.398 51.572 -0.570 1.660
+ 61 c glu 17 34.532 -50.184 46.223 0.600 1.870
+ 62 o glu 17 34.029 -50.935 45.395 -0.550 1.550 -1.000
+ 63 n phe 18 34.226 -48.875 46.359 -0.400 1.830
+ 64 h phe 18 34.646 -48.341 47.094 0.250 0.800
+ 65 ca phe 18 33.290 -48.240 45.431 0.100 2.265
+ 66 cb phe 18 32.976 -46.812 45.915 0.000 2.235
+ 67 cg phe 18 32.033 -46.098 44.968 0.000 2.040
+ 68 cd1 phe 18 30.731 -46.605 44.757 0.000 1.990
+ 69 cd2 phe 18 32.487 -44.944 44.293 0.000 1.990
+ 70 ce1 phe 18 29.885 -45.967 43.830 0.000 1.990
+ 71 ce2 phe 18 31.640 -44.304 43.367 0.000 1.990
+ 72 cz phe 18 30.353 -44.832 43.135 0.000 1.990
+ 73 c phe 18 33.780 -48.243 43.993 0.600 1.870
+ 74 o phe 18 33.075 -48.631 43.071 -0.550 1.550 0.000
+ 75 n leu 19 35.040 -47.789 43.858 -0.400 1.830
+ 76 h leu 19 35.574 -47.554 44.670 0.250 0.800
+ 77 ca leu 19 35.610 -47.695 42.515 0.100 2.265
+ 78 cb leu 19 36.731 -46.657 42.487 0.000 2.235
+ 79 cg leu 19 36.209 -45.238 42.725 0.000 2.265
+ 80 cd1 leu 19 37.342 -44.215 42.799 0.000 2.165
+ 81 cd2 leu 19 35.168 -44.833 41.678 0.000 2.165
+ 82 c leu 19 36.055 -49.016 41.916 0.600 1.870
+ 83 o leu 19 36.155 -49.162 40.704 -0.550 1.550 0.000
+ 84 n ala 20 36.271 -49.983 42.837 -0.400 1.830
+ 85 h ala 20 36.213 -49.766 43.812 0.250 0.800
+ 86 ca ala 20 36.536 -51.354 42.405 0.100 2.265
+ 87 cb ala 20 36.913 -52.230 43.604 0.000 2.165
+ 88 c ala 20 35.372 -51.990 41.665 0.600 1.870
+ 89 o ala 20 35.503 -52.407 40.521 -0.550 1.550 0.000
+ 90 n lys 21 34.219 -52.012 42.365 -0.400 1.830
+ 91 h lys 21 34.193 -51.642 43.294 0.250 0.800
+ 92 ca lys 21 33.015 -52.576 41.748 0.100 2.265
+ 93 cb lys 21 31.937 -52.807 42.804 0.000 2.235
+ 94 cg lys 21 32.336 -53.894 43.802 0.000 2.235
+ 95 cd lys 21 31.297 -54.079 44.905 0.000 2.235
+ 96 ce lys 21 31.687 -55.165 45.908 0.250 2.235
+ 97 nz lys 21 30.657 -55.246 46.952 -0.300 1.650
+ 98 hz1 lys 21 30.993 -55.851 47.728 0.350 0.600
+ 99 hz2 lys 21 29.781 -55.644 46.558 0.350 0.600
+ 100 hz3 lys 21 30.472 -54.288 47.313 0.350 0.600
+ 101 c lys 21 32.460 -51.778 40.586 0.600 1.870
+ 102 o lys 21 31.886 -52.323 39.652 -0.550 1.550 1.000
+ 103 n ala 22 32.698 -50.455 40.673 -0.400 1.830
+ 104 h ala 22 33.123 -50.087 41.500 0.250 0.800
+ 105 ca ala 22 32.327 -49.581 39.560 0.100 2.265
+ 106 cb ala 22 32.595 -48.124 39.932 0.000 2.165
+ 107 c ala 22 33.056 -49.897 38.264 0.600 1.870
+ 108 o ala 22 32.492 -49.849 37.177 -0.550 1.550 0.000
+ 109 n lys 23 34.343 -50.259 38.446 -0.400 1.830
+ 110 h lys 23 34.744 -50.246 39.364 0.250 0.800
+ 111 ca lys 23 35.127 -50.695 37.292 0.100 2.265
+ 112 cb lys 23 36.621 -50.609 37.606 0.000 2.235
+ 113 cg lys 23 37.477 -50.337 36.368 0.000 2.235
+ 114 cd lys 23 38.971 -50.345 36.688 0.000 2.235
+ 115 ce lys 23 39.817 -49.901 35.496 0.250 2.235
+ 116 nz lys 23 41.245 -50.009 35.826 -0.300 1.650
+ 117 hz1 lys 23 41.448 -49.494 36.707 0.350 0.600
+ 118 hz2 lys 23 41.804 -49.595 35.049 0.350 0.600
+ 119 hz3 lys 23 41.489 -51.013 35.946 0.350 0.600
+ 120 c lys 23 34.761 -52.074 36.764 0.600 1.870
+ 121 o lys 23 34.895 -52.361 35.582 -0.550 1.550 1.000
+ 122 n glu 24 34.262 -52.912 37.700 -0.400 1.830
+ 123 h glu 24 34.162 -52.599 38.646 0.250 0.800
+ 124 ca glu 24 33.800 -54.243 37.293 0.100 2.265
+ 125 cb glu 24 33.534 -55.122 38.519 0.000 2.235
+ 126 cg glu 24 34.794 -55.422 39.338 0.000 2.235
+ 127 cd glu 24 34.452 -56.318 40.514 0.140 1.870
+ 128 oe1 glu 24 34.285 -57.518 40.309 -0.570 1.660
+ 129 oe2 glu 24 34.359 -55.814 41.632 -0.570 1.660
+ 130 c glu 24 32.582 -54.216 36.382 0.600 1.870
+ 131 o glu 24 32.455 -54.990 35.441 -0.550 1.550 -1.000
+ 132 n asp 25 31.698 -53.249 36.692 -0.400 1.830
+ 133 h asp 25 31.867 -52.643 37.469 0.250 0.800
+ 134 ca asp 25 30.512 -53.078 35.853 0.100 2.265
+ 135 cb asp 25 29.430 -52.287 36.596 0.000 2.235
+ 136 cg asp 25 28.870 -53.038 37.799 0.140 1.870
+ 137 od1 asp 25 29.168 -54.222 37.972 -0.570 1.660
+ 138 od2 asp 25 28.128 -52.423 38.564 -0.570 1.660
+ 139 c asp 25 30.804 -52.422 34.520 0.600 1.870
+ 140 o asp 25 30.239 -52.769 33.489 -0.550 1.550 -1.000
+ 141 n phe 26 31.757 -51.472 34.598 -0.400 1.830
+ 142 h phe 26 32.133 -51.242 35.496 0.250 0.800
+ 143 ca phe 26 32.240 -50.791 33.397 0.100 2.265
+ 144 cb phe 26 33.311 -49.769 33.799 0.000 2.235
+ 145 cg phe 26 33.878 -49.025 32.608 0.000 2.040
+ 146 cd1 phe 26 33.056 -48.132 31.886 0.000 1.990
+ 147 cd2 phe 26 35.228 -49.230 32.249 0.000 1.990
+ 148 ce1 phe 26 33.595 -47.425 30.793 0.000 1.990
+ 149 ce2 phe 26 35.767 -48.526 31.156 0.000 1.990
+ 150 cz phe 26 34.947 -47.626 30.443 0.000 1.990
+ 151 c phe 26 32.767 -51.742 32.339 0.600 1.870
+ 152 o phe 26 32.348 -51.718 31.190 -0.550 1.550 0.000
+ 153 n leu 27 33.702 -52.589 32.811 -0.400 1.830
+ 154 h leu 27 33.942 -52.555 33.781 0.250 0.800
+ 155 ca leu 27 34.370 -53.541 31.925 0.100 2.265
+ 156 cb leu 27 35.554 -54.187 32.647 0.000 2.235
+ 157 cg leu 27 36.644 -53.167 33.002 0.000 2.265
+ 158 cd1 leu 27 37.730 -53.763 33.898 0.000 2.165
+ 159 cd2 leu 27 37.233 -52.506 31.757 0.000 2.165
+ 160 c leu 27 33.459 -54.590 31.323 0.600 1.870
+ 161 o leu 27 33.648 -55.030 30.200 -0.550 1.550 0.000
+ 162 n lys 28 32.432 -54.934 32.119 -0.400 1.830
+ 163 h lys 28 32.351 -54.517 33.026 0.250 0.800
+ 164 ca lys 28 31.438 -55.909 31.678 0.100 2.265
+ 165 cb lys 28 30.550 -56.176 32.882 0.000 2.235
+ 166 cg lys 28 29.969 -57.578 33.040 0.000 2.235
+ 167 cd lys 28 29.380 -57.683 34.449 0.000 2.235
+ 168 ce lys 28 30.467 -57.502 35.517 0.250 2.235
+ 169 nz lys 28 29.857 -57.124 36.799 -0.300 1.650
+ 170 hz1 lys 28 29.029 -57.727 36.972 0.350 0.600
+ 171 hz2 lys 28 29.565 -56.125 36.758 0.350 0.600
+ 172 hz3 lys 28 30.546 -57.245 37.570 0.350 0.600
+ 173 c lys 28 30.635 -55.468 30.464 0.600 1.870
+ 174 o lys 28 30.490 -56.183 29.479 -0.550 1.550 1.000
+ 175 n lys 29 30.149 -54.215 30.592 -0.400 1.830
+ 176 h lys 29 30.335 -53.698 31.427 0.250 0.800
+ 177 ca lys 29 29.434 -53.586 29.480 0.100 2.265
+ 178 cb lys 29 28.668 -52.349 29.952 0.000 2.235
+ 179 cg lys 29 27.795 -52.524 31.197 0.000 2.235
+ 180 cd lys 29 26.541 -53.368 30.980 0.000 2.235
+ 181 ce lys 29 25.734 -53.483 32.276 0.250 2.235
+ 182 nz lys 29 24.479 -54.207 32.028 -0.300 1.650
+ 183 hz1 lys 29 24.683 -55.093 31.525 0.350 0.600
+ 184 hz2 lys 29 23.847 -53.617 31.450 0.350 0.600
+ 185 hz3 lys 29 24.015 -54.419 32.935 0.350 0.600
+ 186 c lys 29 30.336 -53.182 28.325 0.600 1.870
+ 187 o lys 29 29.911 -53.084 27.183 -0.550 1.550 1.000
+ 188 n trp 30 31.615 -52.957 28.688 -0.400 1.830
+ 189 h trp 30 31.874 -53.040 29.651 0.250 0.800
+ 190 ca trp 30 32.634 -52.616 27.695 0.100 2.265
+ 191 cb trp 30 33.894 -52.157 28.433 0.000 2.235
+ 192 cg trp 30 34.859 -51.413 27.542 -0.030 2.040
+ 193 cd2 trp 30 34.803 -50.029 27.137 0.100 2.040
+ 194 ce2 trp 30 35.965 -49.776 26.334 -0.040 2.040
+ 195 ce3 trp 30 33.880 -48.993 27.388 -0.030 1.990
+ 196 cd1 trp 30 36.035 -51.919 26.965 0.060 2.100
+ 197 ne1 trp 30 36.689 -50.960 26.257 -0.360 1.720
+ 198 he1 trp 30 37.535 -51.081 25.777 0.300 0.800
+ 199 cz2 trp 30 36.182 -48.489 25.797 0.000 1.990
+ 200 cz3 trp 30 34.107 -47.711 26.845 0.000 1.990
+ 201 ch2 trp 30 35.250 -47.459 26.053 0.000 1.990
+ 202 c trp 30 32.926 -53.753 26.732 0.600 1.870
+ 203 o trp 30 33.001 -53.562 25.526 -0.550 1.550 0.000
+ 204 n glu 31 33.058 -54.954 27.332 -0.400 1.830
+ 205 h glu 31 32.925 -55.026 28.322 0.250 0.800
+ 206 ca glu 31 33.310 -56.152 26.531 0.100 2.265
+ 207 cb glu 31 33.658 -57.330 27.439 0.000 2.235
+ 208 cg glu 31 34.970 -57.161 28.210 0.000 2.235
+ 209 cd glu 31 35.071 -58.256 29.255 0.140 1.870
+ 210 oe1 glu 31 34.564 -58.057 30.357 -0.570 1.660
+ 211 oe2 glu 31 35.656 -59.299 28.963 -0.570 1.660
+ 212 c glu 31 32.142 -56.518 25.642 0.600 1.870
+ 213 o glu 31 32.283 -56.748 24.447 -0.550 1.550 -1.000
+ 214 n thr 32 30.965 -56.530 26.295 -0.400 1.830
+ 215 h thr 32 30.928 -56.369 27.283 0.250 0.800
+ 216 ca thr 32 29.747 -56.809 25.536 0.100 2.265
+ 217 cb thr 32 29.175 -58.179 25.917 0.250 2.265
+ 218 og1 thr 32 28.963 -58.259 27.332 -0.650 1.550
+ 219 hg1 thr 32 29.814 -58.155 27.736 0.400 0.760
+ 220 cg2 thr 32 30.049 -59.338 25.431 0.000 2.165
+ 221 c thr 32 28.679 -55.732 25.677 0.600 1.870
+ 222 o thr 32 27.767 -55.838 26.493 -0.550 1.550 0.000
+ 223 n pro 33 28.810 -54.673 24.829 -0.250 1.830
+ 224 cd pro 33 29.899 -54.378 23.905 0.100 2.235
+ 225 ca pro 33 27.761 -53.649 24.789 0.100 2.265
+ 226 cb pro 33 28.385 -52.523 23.948 0.000 2.235
+ 227 cg pro 33 29.871 -52.860 23.833 0.000 2.235
+ 228 c pro 33 26.484 -54.167 24.154 0.600 1.870
+ 229 o pro 33 26.493 -55.109 23.369 -0.550 1.550 0.000
+ 230 n ser 34 25.381 -53.481 24.510 -0.400 1.830
+ 231 h ser 34 25.443 -52.721 25.160 0.250 0.800
+ 232 ca ser 34 24.151 -53.775 23.772 0.100 2.265
+ 233 cb ser 34 22.922 -53.301 24.558 0.250 2.235
+ 234 og ser 34 21.721 -53.765 23.927 -0.650 1.550
+ 235 hg ser 34 21.700 -53.387 23.058 0.400 0.760
+ 236 c ser 34 24.173 -53.157 22.386 0.600 1.870
+ 237 o ser 34 24.775 -52.112 22.167 -0.550 1.550 0.000
+ 238 n gln 35 23.499 -53.859 21.455 -0.400 1.830
+ 239 h gln 35 23.009 -54.698 21.692 0.250 0.800
+ 240 ca gln 35 23.454 -53.306 20.102 0.100 2.265
+ 241 cb gln 35 23.508 -54.432 19.055 0.000 2.235
+ 242 cg gln 35 24.663 -55.424 19.227 0.000 2.235
+ 243 cd gln 35 25.993 -54.744 18.988 0.550 1.870
+ 244 oe1 gln 35 26.229 -54.120 17.960 -0.550 1.550
+ 245 ne2 gln 35 26.863 -54.920 19.997 -0.600 1.830
+ 246 he21 gln 35 26.611 -55.454 20.806 0.300 0.800
+ 247 he22 gln 35 27.777 -54.520 19.943 0.300 0.800
+ 248 c gln 35 22.257 -52.387 19.906 0.600 1.870
+ 249 o gln 35 22.343 -51.178 20.092 -0.550 1.550 0.000
+ 250 n asn 36 21.125 -53.031 19.554 -0.400 1.830
+ 251 h asn 36 21.086 -54.026 19.459 0.250 0.800
+ 252 ca asn 36 19.899 -52.255 19.395 0.100 2.265
+ 253 cb asn 36 19.310 -52.431 17.989 0.000 2.235
+ 254 cg asn 36 20.167 -51.783 16.914 0.550 1.870
+ 255 od1 asn 36 21.212 -51.191 17.156 -0.550 1.550
+ 256 nd2 asn 36 19.647 -51.919 15.684 -0.600 1.830
+ 257 hd21 asn 36 18.788 -52.414 15.550 0.300 0.800
+ 258 hd22 asn 36 20.114 -51.532 14.889 0.300 0.800
+ 259 c asn 36 18.869 -52.655 20.428 0.600 1.870
+ 260 o asn 36 18.805 -53.802 20.855 -0.550 1.550 0.000
+ 261 n thr 37 18.056 -51.648 20.797 -0.400 1.830
+ 262 h thr 37 18.262 -50.718 20.489 0.250 0.800
+ 263 ca thr 37 16.966 -51.944 21.731 0.100 2.265
+ 264 cb thr 37 17.477 -51.845 23.183 0.250 2.265
+ 265 og1 thr 37 16.488 -52.304 24.108 -0.650 1.550
+ 266 hg1 thr 37 15.716 -51.768 23.974 0.400 0.760
+ 267 cg2 thr 37 17.965 -50.444 23.550 0.000 2.165
+ 268 c thr 37 15.685 -51.136 21.509 0.600 1.870
+ 269 o thr 37 14.766 -51.154 22.319 -0.550 1.550 0.000
+ 270 n ala 38 15.671 -50.430 20.358 -0.400 1.830
+ 271 h ala 38 16.449 -50.451 19.734 0.250 0.800
+ 272 ca ala 38 14.498 -49.621 20.033 0.100 2.265
+ 273 cb ala 38 14.556 -48.269 20.749 0.000 2.165
+ 274 c ala 38 14.368 -49.381 18.545 0.600 1.870
+ 275 o ala 38 15.218 -49.771 17.757 -0.550 1.550 0.000
+ 276 n gln 39 13.247 -48.719 18.199 -0.400 1.830
+ 277 h gln 39 12.587 -48.448 18.900 0.250 0.800
+ 278 ca gln 39 13.017 -48.361 16.800 0.100 2.265
+ 279 cb gln 39 11.957 -49.276 16.184 0.000 2.235
+ 280 cg gln 39 12.471 -50.706 15.991 0.000 2.235
+ 281 cd gln 39 11.347 -51.599 15.513 0.550 1.870
+ 282 oe1 gln 39 10.736 -52.340 16.276 -0.550 1.550
+ 283 ne2 gln 39 11.106 -51.502 14.196 -0.600 1.830
+ 284 he21 gln 39 11.650 -50.882 13.631 0.300 0.800
+ 285 he22 gln 39 10.385 -52.048 13.770 0.300 0.800
+ 286 c gln 39 12.647 -46.897 16.653 0.600 1.870
+ 287 o gln 39 12.389 -46.202 17.628 -0.550 1.550 0.000
+ 288 n leu 40 12.668 -46.454 15.379 -0.400 1.830
+ 289 h leu 40 12.823 -47.097 14.629 0.250 0.800
+ 290 ca leu 40 12.552 -45.016 15.132 0.100 2.265
+ 291 cb leu 40 13.079 -44.700 13.721 0.000 2.235
+ 292 cg leu 40 13.454 -43.237 13.428 0.000 2.265
+ 293 cd1 leu 40 12.311 -42.456 12.778 0.000 2.165
+ 294 cd2 leu 40 14.052 -42.524 14.646 0.000 2.165
+ 295 c leu 40 11.187 -44.408 15.425 0.600 1.870
+ 296 o leu 40 11.077 -43.385 16.092 -0.550 1.550 0.000
+ 297 n asp 41 10.143 -45.100 14.927 -0.400 1.830
+ 298 h asp 41 10.274 -45.929 14.384 0.250 0.800
+ 299 ca asp 41 8.820 -44.599 15.292 0.100 2.265
+ 300 cb asp 41 7.891 -44.449 14.087 0.000 2.235
+ 301 cg asp 41 7.834 -42.983 13.720 0.140 1.870
+ 302 od1 asp 41 7.070 -42.248 14.344 -0.570 1.660
+ 303 od2 asp 41 8.570 -42.579 12.821 -0.570 1.660
+ 304 c asp 41 8.126 -45.297 16.441 0.600 1.870
+ 305 o asp 41 6.916 -45.485 16.453 -0.550 1.550 -1.000
+ 306 n gln 42 8.967 -45.592 17.453 -0.400 1.830
+ 307 h gln 42 9.956 -45.517 17.323 0.250 0.800
+ 308 ca gln 42 8.398 -45.692 18.796 0.100 2.265
+ 309 cb gln 42 9.248 -46.616 19.662 0.000 2.235
+ 310 cg gln 42 9.383 -48.035 19.114 0.000 2.235
+ 311 cd gln 42 10.209 -48.842 20.087 0.550 1.870
+ 312 oe1 gln 42 11.294 -48.450 20.504 -0.550 1.550
+ 313 ne2 gln 42 9.624 -49.990 20.460 -0.600 1.830
+ 314 he21 gln 42 8.754 -50.288 20.065 0.300 0.800
+ 315 he22 gln 42 10.060 -50.559 21.156 0.300 0.800
+ 316 c gln 42 8.284 -44.330 19.470 0.600 1.870
+ 317 o gln 42 7.898 -44.218 20.625 -0.550 1.550 0.000
+ 318 n phe 43 8.654 -43.296 18.681 -0.400 1.830
+ 319 h phe 43 8.963 -43.444 17.743 0.250 0.800
+ 320 ca phe 43 8.696 -41.945 19.222 0.100 2.265
+ 321 cb phe 43 10.149 -41.489 19.404 0.000 2.235
+ 322 cg phe 43 10.928 -42.465 20.257 0.000 2.040
+ 323 cd1 phe 43 10.815 -42.402 21.663 0.000 1.990
+ 324 cd2 phe 43 11.753 -43.428 19.631 0.000 1.990
+ 325 ce1 phe 43 11.530 -43.321 22.456 0.000 1.990
+ 326 ce2 phe 43 12.469 -44.347 20.424 0.000 1.990
+ 327 cz phe 43 12.346 -44.285 21.828 0.000 1.990
+ 328 c phe 43 7.985 -40.954 18.326 0.600 1.870
+ 329 o phe 43 8.059 -41.019 17.104 -0.550 1.550 0.000
+ 330 n asp 44 7.303 -40.017 19.009 -0.400 1.830
+ 331 h asp 44 7.265 -40.078 20.005 0.250 0.800
+ 332 ca asp 44 6.799 -38.824 18.332 0.100 2.265
+ 333 cb asp 44 5.416 -38.419 18.855 0.000 2.235
+ 334 cg asp 44 4.370 -39.454 18.485 0.140 1.870
+ 335 od1 asp 44 4.172 -39.693 17.296 -0.570 1.660
+ 336 od2 asp 44 3.758 -40.016 19.392 -0.570 1.660
+ 337 c asp 44 7.768 -37.682 18.535 0.600 1.870
+ 338 o asp 44 8.198 -37.385 19.643 -0.550 1.550 -1.000
+ 339 n arg 45 8.131 -37.080 17.393 -0.400 1.830
+ 340 h arg 45 7.661 -37.283 16.534 0.250 0.800
+ 341 ca arg 45 9.263 -36.161 17.447 0.100 2.265
+ 342 cb arg 45 10.185 -36.472 16.267 0.000 2.235
+ 343 cg arg 45 10.668 -37.926 16.362 0.000 2.235
+ 344 cd arg 45 11.440 -38.443 15.150 0.100 2.235
+ 345 ne arg 45 10.588 -38.512 13.960 -0.400 1.830
+ 346 he arg 45 10.542 -37.727 13.343 0.300 0.800
+ 347 cz arg 45 9.861 -39.624 13.708 0.500 1.870
+ 348 nh1 arg 45 9.847 -40.649 14.562 -0.450 1.830
+ 349 hh11 arg 45 10.373 -40.628 15.411 0.350 0.600
+ 350 hh12 arg 45 9.294 -41.456 14.343 0.350 0.600
+ 351 nh2 arg 45 9.148 -39.698 12.586 -0.450 1.830
+ 352 hh21 arg 45 9.139 -38.936 11.938 0.350 0.600
+ 353 hh22 arg 45 8.616 -40.525 12.385 0.350 0.600
+ 354 c arg 45 8.850 -34.706 17.540 0.600 1.870
+ 355 o arg 45 8.020 -34.223 16.780 -0.550 1.550 1.000
+ 356 n ile 46 9.437 -34.053 18.563 -0.400 1.830
+ 357 h ile 46 10.187 -34.475 19.071 0.250 0.800
+ 358 ca ile 46 8.879 -32.767 18.980 0.100 2.265
+ 359 cb ile 46 8.536 -32.785 20.485 0.000 2.265
+ 360 cg2 ile 46 7.701 -31.552 20.857 0.000 2.165
+ 361 cg1 ile 46 7.798 -34.070 20.876 0.000 2.235
+ 362 cd1 ile 46 7.613 -34.229 22.385 0.000 2.165
+ 363 c ile 46 9.722 -31.550 18.613 0.600 1.870
+ 364 o ile 46 9.371 -30.811 17.702 -0.550 1.550 0.000
+ 365 n lys 47 10.825 -31.355 19.370 -0.400 1.830
+ 366 h lys 47 11.081 -32.015 20.077 0.250 0.800
+ 367 ca lys 47 11.553 -30.091 19.218 0.100 2.265
+ 368 cb lys 47 10.998 -29.039 20.194 0.000 2.235
+ 369 cg lys 47 11.763 -27.709 20.174 0.000 2.235
+ 370 cd lys 47 11.201 -26.623 21.087 0.000 2.235
+ 371 ce lys 47 12.063 -25.356 21.083 0.250 2.235
+ 372 nz lys 47 12.177 -24.814 19.718 -0.300 1.650
+ 373 hz1 lys 47 11.246 -24.816 19.255 0.350 0.600
+ 374 hz2 lys 47 12.836 -25.399 19.163 0.350 0.600
+ 375 hz3 lys 47 12.531 -23.837 19.772 0.350 0.600
+ 376 c lys 47 13.048 -30.241 19.410 0.600 1.870
+ 377 o lys 47 13.496 -30.794 20.402 -0.550 1.550 1.000
+ 378 n thr 48 13.806 -29.696 18.437 -0.400 1.830
+ 379 h thr 48 13.376 -29.238 17.657 0.250 0.800
+ 380 ca thr 48 15.261 -29.736 18.584 0.100 2.265
+ 381 cb thr 48 15.934 -29.284 17.284 0.250 2.265
+ 382 og1 thr 48 15.443 -30.064 16.189 -0.650 1.550
+ 383 hg1 thr 48 15.500 -30.974 16.454 0.400 0.760
+ 384 cg2 thr 48 17.459 -29.384 17.349 0.000 2.165
+ 385 c thr 48 15.797 -28.967 19.784 0.600 1.870
+ 386 o thr 48 15.646 -27.758 19.912 -0.550 1.550 0.000
+ 387 n leu 49 16.433 -29.773 20.656 -0.400 1.830
+ 388 h leu 49 16.496 -30.747 20.439 0.250 0.800
+ 389 ca leu 49 17.089 -29.258 21.860 0.100 2.265
+ 390 cb leu 49 17.374 -30.401 22.833 0.000 2.235
+ 391 cg leu 49 16.136 -31.181 23.255 0.000 2.265
+ 392 cd1 leu 49 16.515 -32.447 24.018 0.000 2.165
+ 393 cd2 leu 49 15.153 -30.303 24.023 0.000 2.165
+ 394 c leu 49 18.395 -28.540 21.592 0.600 1.870
+ 395 o leu 49 18.717 -27.537 22.214 -0.550 1.550 0.000
+ 396 n gly 50 19.131 -29.130 20.631 -0.400 1.830
+ 397 h gly 50 18.788 -29.959 20.187 0.250 0.800
+ 398 ca gly 50 20.449 -28.602 20.287 0.100 2.235
+ 399 c gly 50 20.958 -29.211 18.999 0.600 1.870
+ 400 o gly 50 20.478 -30.247 18.559 -0.550 1.550 0.000
+ 401 n thr 51 21.948 -28.516 18.407 -0.400 1.830
+ 402 h thr 51 22.288 -27.666 18.809 0.250 0.800
+ 403 ca thr 51 22.504 -29.037 17.155 0.100 2.265
+ 404 cb thr 51 22.263 -28.048 16.010 0.250 2.265
+ 405 og1 thr 51 22.816 -26.769 16.339 -0.650 1.550
+ 406 hg1 thr 51 23.732 -26.913 16.536 0.400 0.760
+ 407 cg2 thr 51 20.780 -27.915 15.648 0.000 2.165
+ 408 c thr 51 23.977 -29.404 17.239 0.600 1.870
+ 409 o thr 51 24.667 -29.090 18.202 -0.550 1.550 0.000
+ 410 n gly 52 24.418 -30.074 16.154 -0.400 1.830
+ 411 h gly 52 23.753 -30.349 15.461 0.250 0.800
+ 412 ca gly 52 25.824 -30.445 15.984 0.100 2.235
+ 413 c gly 52 26.218 -30.540 14.519 0.600 1.870
+ 414 o gly 52 25.415 -30.328 13.616 -0.550 1.550 0.000
+ 415 n ser 53 27.511 -30.863 14.320 -0.400 1.830
+ 416 h ser 53 28.104 -31.114 15.085 0.250 0.800
+ 417 ca ser 53 28.015 -30.888 12.945 0.100 2.265
+ 418 cb ser 53 29.558 -30.884 12.929 0.250 2.235
+ 419 og ser 53 30.115 -32.181 13.201 -0.650 1.550
+ 420 hg ser 53 30.343 -32.235 14.124 0.400 0.760
+ 421 c ser 53 27.420 -31.974 12.051 0.600 1.870
+ 422 o ser 53 27.203 -31.777 10.859 -0.550 1.550 0.000
+ 423 n phe 54 27.143 -33.122 12.709 -0.400 1.830
+ 424 h phe 54 27.332 -33.202 13.688 0.250 0.800
+ 425 ca phe 54 26.482 -34.213 12.001 0.100 2.265
+ 426 cb phe 54 27.480 -35.292 11.539 0.000 2.235
+ 427 cg phe 54 28.420 -35.797 12.613 0.000 2.040
+ 428 cd1 phe 54 29.668 -35.160 12.789 0.000 1.990
+ 429 cd2 phe 54 28.055 -36.917 13.389 0.000 1.990
+ 430 ce1 phe 54 30.579 -35.675 13.729 0.000 1.990
+ 431 ce2 phe 54 28.970 -37.438 14.324 0.000 1.990
+ 432 cz phe 54 30.229 -36.822 14.472 0.000 1.990
+ 433 c phe 54 25.274 -34.763 12.734 0.600 1.870
+ 434 o phe 54 25.129 -35.954 12.988 -0.550 1.550 0.000
+ 435 n gly 55 24.392 -33.795 13.034 -0.400 1.830
+ 436 h gly 55 24.597 -32.838 12.822 0.250 0.800
+ 437 ca gly 55 23.086 -34.173 13.553 0.100 2.235
+ 438 c gly 55 22.566 -33.222 14.606 0.600 1.870
+ 439 o gly 55 22.970 -32.068 14.687 -0.550 1.550 0.000
+ 440 n arg 56 21.634 -33.776 15.404 -0.400 1.830
+ 441 h arg 56 21.363 -34.729 15.255 0.250 0.800
+ 442 ca arg 56 20.960 -32.967 16.420 0.100 2.265
+ 443 cb arg 56 19.874 -32.092 15.768 0.000 2.235
+ 444 cg arg 56 18.848 -32.869 14.934 0.000 2.235
+ 445 cd arg 56 17.806 -31.979 14.249 0.100 2.235
+ 446 ne arg 56 18.408 -31.112 13.234 -0.400 1.830
+ 447 he arg 56 19.109 -31.472 12.618 0.300 0.800
+ 448 cz arg 56 17.945 -29.857 13.045 0.500 1.870
+ 449 nh1 arg 56 17.026 -29.335 13.849 -0.450 1.830
+ 450 hh11 arg 56 16.652 -29.855 14.620 0.350 0.600
+ 451 hh12 arg 56 16.700 -28.404 13.684 0.350 0.600
+ 452 nh2 arg 56 18.404 -29.120 12.037 -0.450 1.830
+ 453 hh21 arg 56 18.043 -28.196 11.892 0.350 0.600
+ 454 hh22 arg 56 19.100 -29.481 11.413 0.350 0.600
+ 455 c arg 56 20.377 -33.812 17.540 0.600 1.870
+ 456 o arg 56 19.969 -34.951 17.336 -0.550 1.550 1.000
+ 457 n val 57 20.348 -33.186 18.732 -0.400 1.830
+ 458 h val 57 20.738 -32.270 18.831 0.250 0.800
+ 459 ca val 57 19.602 -33.808 19.825 0.100 2.265
+ 460 cb val 57 20.343 -33.645 21.164 0.000 2.265
+ 461 cg1 val 57 19.689 -34.471 22.271 0.000 2.165
+ 462 cg2 val 57 21.824 -33.998 21.039 0.000 2.165
+ 463 c val 57 18.209 -33.208 19.912 0.600 1.870
+ 464 o val 57 18.049 -31.993 19.896 -0.550 1.550 0.000
+ 465 n met 58 17.209 -34.112 19.985 -0.400 1.830
+ 466 h met 58 17.403 -35.093 19.965 0.250 0.800
+ 467 ca met 58 15.841 -33.602 20.087 0.100 2.265
+ 468 cb met 58 15.026 -33.857 18.820 0.000 2.235
+ 469 cg met 58 15.684 -33.430 17.509 0.060 2.235
+ 470 sd met 58 14.545 -33.511 16.117 -0.120 1.970
+ 471 ce met 58 13.775 -35.090 16.504 0.060 2.165
+ 472 c met 58 15.047 -34.145 21.255 0.600 1.870
+ 473 o met 58 15.303 -35.217 21.785 -0.550 1.550 0.000
+ 474 n leu 59 14.027 -33.342 21.600 -0.400 1.830
+ 475 h leu 59 13.951 -32.456 21.151 0.250 0.800
+ 476 ca leu 59 12.976 -33.815 22.494 0.100 2.265
+ 477 cb leu 59 12.266 -32.621 23.140 0.000 2.235
+ 478 cg leu 59 11.121 -32.953 24.106 0.000 2.265
+ 479 cd1 leu 59 11.548 -33.891 25.233 0.000 2.165
+ 480 cd2 leu 59 10.477 -31.681 24.654 0.000 2.165
+ 481 c leu 59 11.992 -34.686 21.746 0.600 1.870
+ 482 o leu 59 11.394 -34.282 20.757 -0.550 1.550 0.000
+ 483 n val 60 11.872 -35.907 22.281 -0.400 1.830
+ 484 h val 60 12.432 -36.150 23.071 0.250 0.800
+ 485 ca val 60 10.900 -36.851 21.747 0.100 2.265
+ 486 cb val 60 11.614 -38.007 21.030 0.000 2.265
+ 487 cg1 val 60 12.337 -37.496 19.785 0.000 2.165
+ 488 cg2 val 60 12.559 -38.779 21.957 0.000 2.165
+ 489 c val 60 9.994 -37.361 22.851 0.600 1.870
+ 490 o val 60 10.192 -37.075 24.026 -0.550 1.550 0.000
+ 491 n lys 61 8.997 -38.146 22.415 -0.400 1.830
+ 492 h lys 61 8.850 -38.291 21.436 0.250 0.800
+ 493 ca lys 61 8.149 -38.797 23.406 0.100 2.265
+ 494 cb lys 61 6.796 -38.080 23.473 0.000 2.235
+ 495 cg lys 61 5.836 -38.565 24.564 0.000 2.235
+ 496 cd lys 61 4.461 -37.906 24.429 0.000 2.235
+ 497 ce lys 61 3.428 -38.467 25.407 0.250 2.235
+ 498 nz lys 61 2.151 -37.755 25.221 -0.300 1.650
+ 499 hz1 lys 61 1.914 -37.714 24.210 0.350 0.600
+ 500 hz2 lys 61 2.225 -36.787 25.593 0.350 0.600
+ 501 hz3 lys 61 1.393 -38.253 25.727 0.350 0.600
+ 502 c lys 61 7.972 -40.251 23.034 0.600 1.870
+ 503 o lys 61 7.699 -40.578 21.887 -0.550 1.550 1.000
+ 504 n hsd 62 8.130 -41.111 24.055 -0.400 1.830
+ 505 h hsd 62 8.376 -40.783 24.966 0.250 0.800
+ 506 ca hsd 62 7.780 -42.506 23.808 0.100 2.265
+ 507 cb hsd 62 8.456 -43.404 24.850 0.000 2.235
+ 508 cg hsd 62 8.333 -44.855 24.454 0.100 2.040
+ 509 nd1 hsd 62 8.801 -45.354 23.298 -0.400 1.720
+ 510 ce1 hsd 62 8.512 -46.693 23.288 0.300 2.100
+ 511 cd2 hsd 62 7.743 -45.890 25.183 0.100 2.100
+ 512 ne2 hsd 62 7.862 -47.023 24.447 -0.400 1.720
+ 513 he2 hsd 62 7.534 -47.912 24.692 0.300 0.800
+ 514 c hsd 62 6.271 -42.678 23.740 0.600 1.870
+ 515 o hsd 62 5.521 -42.222 24.596 -0.550 1.550 0.000
+ 516 n lys 63 5.879 -43.307 22.616 -0.400 1.830
+ 517 h lys 63 6.590 -43.713 22.041 0.250 0.800
+ 518 ca lys 63 4.491 -43.254 22.140 0.100 2.265
+ 519 cb lys 63 4.360 -44.044 20.835 0.000 2.235
+ 520 cg lys 63 4.604 -43.199 19.583 0.000 2.235
+ 521 cd lys 63 4.639 -44.054 18.316 0.000 2.235
+ 522 ce lys 63 4.537 -43.256 17.008 0.250 2.235
+ 523 nz lys 63 5.616 -42.263 16.899 -0.300 1.650
+ 524 hz1 lys 63 6.542 -42.727 16.796 0.350 0.600
+ 525 hz2 lys 63 5.611 -41.654 17.743 0.350 0.600
+ 526 hz3 lys 63 5.450 -41.663 16.066 0.350 0.600
+ 527 c lys 63 3.387 -43.652 23.105 0.600 1.870
+ 528 o lys 63 2.400 -42.941 23.260 -0.550 1.550 1.000
+ 529 n glu 64 3.588 -44.823 23.738 -0.400 1.830
+ 530 h glu 64 4.433 -45.344 23.614 0.250 0.800
+ 531 ca glu 64 2.528 -45.256 24.644 0.100 2.265
+ 532 cb glu 64 2.142 -46.709 24.361 0.000 2.235
+ 533 cg glu 64 0.725 -47.038 24.839 0.000 2.235
+ 534 cd glu 64 0.364 -48.451 24.430 0.140 1.870
+ 535 oe1 glu 64 -0.258 -48.618 23.383 -0.570 1.660
+ 536 oe2 glu 64 0.706 -49.379 25.161 -0.570 1.660
+ 537 c glu 64 2.834 -45.005 26.108 0.600 1.870
+ 538 o glu 64 2.036 -44.436 26.844 -0.550 1.550 -1.000
+ 539 n ser 65 4.062 -45.414 26.479 -0.400 1.830
+ 540 h ser 65 4.655 -45.897 25.835 0.250 0.800
+ 541 ca ser 65 4.583 -44.956 27.765 0.100 2.265
+ 542 cb ser 65 5.631 -45.935 28.295 0.250 2.235
+ 543 og ser 65 5.077 -47.253 28.345 -0.650 1.550
+ 544 hg ser 65 5.758 -47.827 28.671 0.400 0.760
+ 545 c ser 65 5.168 -43.565 27.630 0.600 1.870
+ 546 o ser 65 6.230 -43.375 27.053 -0.550 1.550 0.000
+ 547 n gly 66 4.397 -42.599 28.165 -0.400 1.830
+ 548 h gly 66 3.619 -42.849 28.741 0.250 0.800
+ 549 ca gly 66 4.611 -41.198 27.798 0.100 2.235
+ 550 c gly 66 5.781 -40.442 28.412 0.600 1.870
+ 551 o gly 66 5.740 -39.228 28.567 -0.550 1.550 0.000
+ 552 n asn 67 6.843 -41.213 28.725 -0.400 1.830
+ 553 h asn 67 6.795 -42.207 28.619 0.250 0.800
+ 554 ca asn 67 8.093 -40.588 29.152 0.100 2.265
+ 555 cb asn 67 9.099 -41.638 29.636 0.000 2.235
+ 556 cg asn 67 8.532 -42.510 30.742 0.550 1.870
+ 557 od1 asn 67 7.763 -42.079 31.592 -0.550 1.550
+ 558 nd2 asn 67 8.958 -43.783 30.675 -0.600 1.830
+ 559 hd21 asn 67 9.586 -44.075 29.952 0.300 0.800
+ 560 hd22 asn 67 8.650 -44.455 31.348 0.300 0.800
+ 561 c asn 67 8.731 -39.793 28.033 0.600 1.870
+ 562 o asn 67 8.695 -40.175 26.870 -0.550 1.550 0.000
+ 563 n his 68 9.312 -38.660 28.455 -0.400 1.830
+ 564 h his 68 9.323 -38.430 29.427 0.250 0.800
+ 565 ca his 68 10.026 -37.847 27.477 0.100 2.265
+ 566 cb his 68 9.755 -36.361 27.712 0.000 2.235
+ 567 cg his 68 8.335 -36.029 27.316 0.100 2.040
+ 568 nd1 his 68 7.250 -36.371 28.037 -0.400 1.720
+ 569 hd1 his 68 7.240 -36.874 28.876 0.300 0.800
+ 570 cd2 his 68 7.918 -35.334 26.178 0.100 2.100
+ 571 ne2 his 68 6.567 -35.258 26.220 -0.400 1.720
+ 572 ce1 his 68 6.154 -35.894 27.364 0.300 2.100
+ 573 c his 68 11.510 -38.133 27.482 0.600 1.870
+ 574 o his 68 12.112 -38.419 28.510 -0.550 1.550 0.000
+ 575 n tyr 69 12.061 -38.062 26.258 -0.400 1.830
+ 576 h tyr 69 11.493 -37.838 25.466 0.250 0.800
+ 577 ca tyr 69 13.477 -38.383 26.096 0.100 2.265
+ 578 cb tyr 69 13.664 -39.780 25.497 0.000 2.235
+ 579 cg tyr 69 13.175 -40.868 26.420 0.000 2.040
+ 580 cd1 tyr 69 11.949 -41.498 26.126 0.000 1.990
+ 581 ce1 tyr 69 11.492 -42.523 26.971 0.000 1.990
+ 582 cd2 tyr 69 13.955 -41.231 27.537 0.000 1.990
+ 583 ce2 tyr 69 13.494 -42.252 28.382 0.000 1.990
+ 584 cz tyr 69 12.268 -42.883 28.090 0.250 2.040
+ 585 oh tyr 69 11.802 -43.880 28.923 -0.650 1.550
+ 586 hh tyr 69 12.456 -44.075 29.582 0.400 0.760
+ 587 c tyr 69 14.205 -37.387 25.220 0.600 1.870
+ 588 o tyr 69 13.619 -36.516 24.591 -0.550 1.550 0.000
+ 589 n ala 70 15.528 -37.602 25.192 -0.400 1.830
+ 590 h ala 70 15.916 -38.294 25.797 0.250 0.800
+ 591 ca ala 70 16.350 -36.977 24.164 0.100 2.265
+ 592 cb ala 70 17.616 -36.395 24.787 0.000 2.165
+ 593 c ala 70 16.750 -38.003 23.123 0.600 1.870
+ 594 o ala 70 16.781 -39.195 23.396 -0.550 1.550 0.000
+ 595 n met 71 17.055 -37.495 21.918 -0.400 1.830
+ 596 h met 71 16.968 -36.514 21.746 0.250 0.800
+ 597 ca met 71 17.464 -38.421 20.863 0.100 2.265
+ 598 cb met 71 16.283 -38.730 19.932 0.000 2.235
+ 599 cg met 71 16.591 -39.803 18.879 0.060 2.235
+ 600 sd met 71 15.271 -40.034 17.676 -0.120 1.970
+ 601 ce met 71 14.065 -40.815 18.754 0.060 2.165
+ 602 c met 71 18.640 -37.881 20.080 0.600 1.870
+ 603 o met 71 18.545 -36.856 19.413 -0.550 1.550 0.000
+ 604 n lys 72 19.757 -38.625 20.189 -0.400 1.830
+ 605 h lys 72 19.783 -39.476 20.716 0.250 0.800
+ 606 ca lys 72 20.911 -38.170 19.423 0.100 2.265
+ 607 cb lys 72 22.195 -38.388 20.223 0.000 2.235
+ 608 cg lys 72 23.262 -37.364 19.843 0.000 2.235
+ 609 cd lys 72 24.539 -37.483 20.673 0.000 2.235
+ 610 ce lys 72 25.438 -36.283 20.399 0.250 2.235
+ 611 nz lys 72 26.759 -36.444 21.016 -0.300 1.650
+ 612 hz1 lys 72 27.281 -37.227 20.567 0.350 0.600
+ 613 hz2 lys 72 26.679 -36.638 22.037 0.350 0.600
+ 614 hz3 lys 72 27.309 -35.563 20.917 0.350 0.600
+ 615 c lys 72 20.982 -38.783 18.039 0.600 1.870
+ 616 o lys 72 21.356 -39.936 17.866 -0.550 1.550 1.000
+ 617 n ile 73 20.570 -37.942 17.070 -0.400 1.830
+ 618 h ile 73 20.314 -37.006 17.316 0.250 0.800
+ 619 ca ile 73 20.513 -38.389 15.677 0.100 2.265
+ 620 cb ile 73 19.281 -37.779 14.989 0.000 2.265
+ 621 cg2 ile 73 19.080 -38.380 13.592 0.000 2.165
+ 622 cg1 ile 73 18.029 -37.975 15.847 0.000 2.235
+ 623 cd1 ile 73 16.814 -37.217 15.314 0.000 2.165
+ 624 c ile 73 21.781 -38.019 14.929 0.600 1.870
+ 625 o ile 73 22.156 -36.856 14.858 -0.550 1.550 0.000
+ 626 n leu 74 22.428 -39.068 14.386 -0.400 1.830
+ 627 h leu 74 22.049 -39.989 14.470 0.250 0.800
+ 628 ca leu 74 23.686 -38.823 13.680 0.100 2.265
+ 629 cb leu 74 24.892 -39.467 14.383 0.000 2.235
+ 630 cg leu 74 25.109 -39.114 15.861 0.000 2.265
+ 631 cd1 leu 74 24.346 -40.037 16.812 0.000 2.165
+ 632 cd2 leu 74 26.589 -39.128 16.229 0.000 2.165
+ 633 c leu 74 23.628 -39.302 12.245 0.600 1.870
+ 634 o leu 74 23.305 -40.451 11.975 -0.550 1.550 0.000
+ 635 n asp 75 23.951 -38.371 11.326 -0.400 1.830
+ 636 h asp 75 24.258 -37.459 11.603 0.250 0.800
+ 637 ca asp 75 23.909 -38.772 9.918 0.100 2.265
+ 638 cb asp 75 23.741 -37.539 9.018 0.000 2.235
+ 639 cg asp 75 23.485 -37.942 7.573 0.140 1.870
+ 640 od1 asp 75 24.451 -38.188 6.853 -0.570 1.660
+ 641 od2 asp 75 22.325 -38.007 7.174 -0.570 1.660
+ 642 c asp 75 25.112 -39.606 9.510 0.600 1.870
+ 643 o asp 75 26.240 -39.130 9.476 -0.550 1.550 -1.000
+ 644 n lys 76 24.799 -40.878 9.190 -0.400 1.830
+ 645 h lys 76 23.840 -41.154 9.252 0.250 0.800
+ 646 ca lys 76 25.833 -41.859 8.833 0.100 2.265
+ 647 cb lys 76 25.204 -43.168 8.353 0.000 2.235
+ 648 cg lys 76 24.675 -44.072 9.463 0.000 2.235
+ 649 cd lys 76 24.098 -45.347 8.865 0.000 2.235
+ 650 ce lys 76 23.776 -46.442 9.876 0.250 2.235
+ 651 nz lys 76 23.271 -47.606 9.137 -0.300 1.650
+ 652 hz1 lys 76 23.853 -47.749 8.285 0.350 0.600
+ 653 hz2 lys 76 22.284 -47.431 8.859 0.350 0.600
+ 654 hz3 lys 76 23.310 -48.454 9.738 0.350 0.600
+ 655 c lys 76 26.850 -41.418 7.794 0.600 1.870
+ 656 o lys 76 28.054 -41.475 8.013 -0.550 1.550 1.000
+ 657 n gln 77 26.298 -40.966 6.649 -0.400 1.830
+ 658 h gln 77 25.301 -40.926 6.569 0.250 0.800
+ 659 ca gln 77 27.158 -40.516 5.549 0.100 2.265
+ 660 cb gln 77 26.315 -40.222 4.303 0.000 2.235
+ 661 cg gln 77 25.556 -41.439 3.762 0.000 2.235
+ 662 cd gln 77 24.694 -41.039 2.576 0.550 1.870
+ 663 oe1 gln 77 23.490 -41.265 2.543 -0.550 1.550
+ 664 ne2 gln 77 25.369 -40.434 1.583 -0.600 1.830
+ 665 he21 gln 77 24.881 -40.116 0.771 0.300 0.800
+ 666 he22 gln 77 26.357 -40.287 1.632 0.300 0.800
+ 667 c gln 77 28.045 -39.321 5.875 0.600 1.870
+ 668 o gln 77 29.117 -39.135 5.312 -0.550 1.550 0.000
+ 669 n lys 78 27.541 -38.532 6.842 -0.400 1.830
+ 670 h lys 78 26.671 -38.764 7.281 0.250 0.800
+ 671 ca lys 78 28.300 -37.377 7.309 0.100 2.265
+ 672 cb lys 78 27.316 -36.348 7.857 0.000 2.235
+ 673 cg lys 78 27.597 -34.916 7.416 0.000 2.235
+ 674 cd lys 78 26.530 -33.951 7.935 0.000 2.235
+ 675 ce lys 78 26.761 -32.510 7.475 0.250 2.235
+ 676 nz lys 78 28.031 -32.015 8.026 -0.300 1.650
+ 677 hz1 lys 78 28.797 -32.661 7.748 0.350 0.600
+ 678 hz2 lys 78 27.963 -31.973 9.064 0.350 0.600
+ 679 hz3 lys 78 28.229 -31.065 7.654 0.350 0.600
+ 680 c lys 78 29.398 -37.698 8.316 0.600 1.870
+ 681 o lys 78 30.387 -36.985 8.423 -0.550 1.550 1.000
+ 682 n val 79 29.191 -38.826 9.031 -0.400 1.830
+ 683 h val 79 28.366 -39.370 8.873 0.250 0.800
+ 684 ca val 79 30.230 -39.305 9.948 0.100 2.265
+ 685 cb val 79 29.661 -40.391 10.877 0.000 2.265
+ 686 cg1 val 79 30.695 -40.838 11.907 0.000 2.165
+ 687 cg2 val 79 28.373 -39.959 11.573 0.000 2.165
+ 688 c val 79 31.443 -39.848 9.202 0.600 1.870
+ 689 o val 79 32.597 -39.566 9.510 -0.550 1.550 0.000
+ 690 n val 80 31.090 -40.656 8.182 -0.400 1.830
+ 691 h val 80 30.118 -40.787 7.987 0.250 0.800
+ 692 ca val 80 32.128 -41.315 7.392 0.100 2.265
+ 693 cb val 80 31.559 -42.530 6.639 0.000 2.265
+ 694 cg1 val 80 32.658 -43.393 6.007 0.000 2.165
+ 695 cg2 val 80 30.699 -43.394 7.562 0.000 2.165
+ 696 c val 80 32.877 -40.384 6.451 0.600 1.870
+ 697 o val 80 34.055 -40.591 6.181 -0.550 1.550 0.000
+ 698 n lys 81 32.158 -39.329 5.991 -0.400 1.830
+ 699 h lys 81 31.183 -39.246 6.203 0.250 0.800
+ 700 ca lys 81 32.809 -38.354 5.107 0.100 2.265
+ 701 cb lys 81 31.889 -37.161 4.839 0.000 2.235
+ 702 cg lys 81 32.387 -36.360 3.635 0.000 2.235
+ 703 cd lys 81 32.462 -37.280 2.415 0.000 2.235
+ 704 ce lys 81 33.100 -36.643 1.186 0.250 2.235
+ 705 nz lys 81 32.878 -37.540 0.045 -0.300 1.650
+ 706 hz1 lys 81 31.952 -37.999 0.164 0.350 0.600
+ 707 hz2 lys 81 33.623 -38.264 -0.005 0.350 0.600
+ 708 hz3 lys 81 32.877 -36.980 -0.830 0.350 0.600
+ 709 c lys 81 34.163 -37.855 5.581 0.600 1.870
+ 710 o lys 81 35.161 -37.880 4.870 -0.550 1.550 1.000
+ 711 n leu 82 34.120 -37.429 6.853 -0.400 1.830
+ 712 h leu 82 33.250 -37.441 7.351 0.250 0.800
+ 713 ca leu 82 35.357 -37.008 7.494 0.100 2.265
+ 714 cb leu 82 35.404 -35.489 7.625 0.000 2.235
+ 715 cg leu 82 36.280 -34.873 6.535 0.000 2.265
+ 716 cd1 leu 82 36.151 -33.351 6.480 0.000 2.165
+ 717 cd2 leu 82 37.738 -35.321 6.668 0.000 2.165
+ 718 c leu 82 35.493 -37.672 8.831 0.600 1.870
+ 719 o leu 82 34.762 -37.367 9.764 -0.550 1.550 0.000
+ 720 n lys 83 36.447 -38.627 8.844 -0.400 1.830
+ 721 h lys 83 36.970 -38.774 8.004 0.250 0.800
+ 722 ca lys 83 36.555 -39.614 9.921 0.100 2.265
+ 723 cb lys 83 37.913 -40.316 9.882 0.000 2.235
+ 724 cg lys 83 37.814 -41.724 10.475 0.000 2.235
+ 725 cd lys 83 39.086 -42.175 11.193 0.000 2.235
+ 726 ce lys 83 39.318 -41.342 12.456 0.250 2.235
+ 727 nz lys 83 40.470 -41.857 13.206 -0.300 1.650
+ 728 hz1 lys 83 41.334 -41.704 12.648 0.350 0.600
+ 729 hz2 lys 83 40.345 -42.874 13.384 0.350 0.600
+ 730 hz3 lys 83 40.539 -41.347 14.111 0.350 0.600
+ 731 c lys 83 36.237 -39.187 11.349 0.600 1.870
+ 732 o lys 83 37.085 -38.777 12.132 -0.550 1.550 1.000
+ 733 n gln 84 34.941 -39.365 11.643 -0.400 1.830
+ 734 h gln 84 34.311 -39.614 10.906 0.250 0.800
+ 735 ca gln 84 34.465 -39.235 13.018 0.100 2.265
+ 736 cb gln 84 33.393 -38.148 13.095 0.000 2.235
+ 737 cg gln 84 33.927 -36.712 13.147 0.000 2.235
+ 738 cd gln 84 34.407 -36.393 14.550 0.550 1.870
+ 739 oe1 gln 84 35.325 -37.009 15.078 -0.550 1.550
+ 740 ne2 gln 84 33.718 -35.398 15.142 -0.600 1.830
+ 741 he21 gln 84 33.915 -35.144 16.089 0.300 0.800
+ 742 he22 gln 84 32.998 -34.891 14.666 0.300 0.800
+ 743 c gln 84 33.931 -40.544 13.562 0.600 1.870
+ 744 o gln 84 33.348 -40.602 14.639 -0.550 1.550 0.000
+ 745 n ile 85 34.149 -41.602 12.754 -0.400 1.830
+ 746 h ile 85 34.719 -41.500 11.938 0.250 0.800
+ 747 ca ile 85 33.535 -42.895 13.053 0.100 2.265
+ 748 cb ile 85 33.699 -43.829 11.837 0.000 2.265
+ 749 cg2 ile 85 35.180 -44.126 11.563 0.000 2.165
+ 750 cg1 ile 85 32.901 -45.127 11.970 0.000 2.235
+ 751 cd1 ile 85 33.111 -46.053 10.773 0.000 2.165
+ 752 c ile 85 33.975 -43.530 14.368 0.600 1.870
+ 753 o ile 85 33.206 -44.191 15.051 -0.550 1.550 0.000
+ 754 n glu 86 35.247 -43.248 14.717 -0.400 1.830
+ 755 h glu 86 35.812 -42.676 14.124 0.250 0.800
+ 756 ca glu 86 35.755 -43.766 15.986 0.100 2.265
+ 757 cb glu 86 37.281 -43.649 16.056 0.000 2.235
+ 758 cg glu 86 38.034 -44.146 14.809 0.000 2.235
+ 759 cd glu 86 37.978 -45.654 14.583 0.140 1.870
+ 760 oe1 glu 86 37.271 -46.364 15.298 -0.570 1.660
+ 761 oe2 glu 86 38.662 -46.115 13.671 -0.570 1.660
+ 762 c glu 86 35.121 -43.122 17.202 0.600 1.870
+ 763 o glu 86 34.879 -43.760 18.216 -0.550 1.550 -1.000
+ 764 n his 87 34.842 -41.815 17.030 -0.400 1.830
+ 765 h his 87 35.014 -41.379 16.146 0.250 0.800
+ 766 ca his 87 34.188 -41.071 18.107 0.100 2.265
+ 767 cb his 87 34.472 -39.577 17.951 0.000 2.235
+ 768 cg his 87 35.932 -39.317 18.254 0.100 2.040
+ 769 nd1 his 87 36.444 -39.355 19.499 -0.400 1.720
+ 770 hd1 his 87 35.948 -39.530 20.324 0.300 0.800
+ 771 cd2 his 87 36.958 -39.017 17.357 0.100 2.100
+ 772 ne2 his 87 38.099 -38.872 18.076 -0.400 1.720
+ 773 ce1 his 87 37.784 -39.081 19.395 0.300 2.100
+ 774 c his 87 32.698 -41.339 18.253 0.600 1.870
+ 775 o his 87 32.130 -41.206 19.329 -0.550 1.550 0.000
+ 776 n thr 88 32.094 -41.760 17.124 -0.400 1.830
+ 777 h thr 88 32.605 -41.844 16.268 0.250 0.800
+ 778 ca thr 88 30.689 -42.158 17.192 0.100 2.265
+ 779 cb thr 88 30.085 -42.162 15.783 0.250 2.265
+ 780 og1 thr 88 30.285 -40.879 15.182 -0.650 1.550
+ 781 hg1 thr 88 29.885 -40.244 15.761 0.400 0.760
+ 782 cg2 thr 88 28.596 -42.523 15.772 0.000 2.165
+ 783 c thr 88 30.480 -43.492 17.896 0.600 1.870
+ 784 o thr 88 29.592 -43.653 18.726 -0.550 1.550 0.000
+ 785 n leu 89 31.378 -44.435 17.547 -0.400 1.830
+ 786 h leu 89 32.080 -44.232 16.862 0.250 0.800
+ 787 ca leu 89 31.344 -45.734 18.221 0.100 2.265
+ 788 cb leu 89 32.194 -46.753 17.456 0.000 2.235
+ 789 cg leu 89 31.671 -47.031 16.042 0.000 2.265
+ 790 cd1 leu 89 32.678 -47.821 15.206 0.000 2.165
+ 791 cd2 leu 89 30.292 -47.695 16.050 0.000 2.165
+ 792 c leu 89 31.737 -45.688 19.688 0.600 1.870
+ 793 o leu 89 31.195 -46.412 20.514 -0.550 1.550 0.000
+ 794 n asn 90 32.687 -44.771 19.977 -0.400 1.830
+ 795 h asn 90 33.090 -44.225 19.242 0.250 0.800
+ 796 ca asn 90 33.091 -44.564 21.370 0.100 2.265
+ 797 cb asn 90 34.358 -43.713 21.471 0.000 2.235
+ 798 cg asn 90 35.578 -44.610 21.483 0.550 1.870
+ 799 od1 asn 90 35.709 -45.509 22.306 -0.550 1.550
+ 800 nd2 asn 90 36.477 -44.315 20.533 -0.600 1.830
+ 801 hd21 asn 90 36.291 -43.583 19.878 0.300 0.800
+ 802 hd22 asn 90 37.332 -44.827 20.461 0.300 0.800
+ 803 c asn 90 32.024 -43.968 22.261 0.600 1.870
+ 804 o asn 90 31.885 -44.359 23.412 -0.550 1.550 0.000
+ 805 n glu 91 31.260 -43.020 21.679 -0.400 1.830
+ 806 h glu 91 31.412 -42.757 20.724 0.250 0.800
+ 807 ca glu 91 30.230 -42.375 22.496 0.100 2.265
+ 808 cb glu 91 29.605 -41.198 21.745 0.000 2.235
+ 809 cg glu 91 28.669 -40.373 22.634 0.000 2.235
+ 810 cd glu 91 28.273 -39.076 21.963 0.140 1.870
+ 811 oe1 glu 91 28.004 -39.075 20.764 -0.570 1.660
+ 812 oe2 glu 91 28.233 -38.064 22.655 -0.570 1.660
+ 813 c glu 91 29.172 -43.322 23.036 0.600 1.870
+ 814 o glu 91 28.807 -43.273 24.205 -0.550 1.550 -1.000
+ 815 n lys 92 28.742 -44.230 22.136 -0.400 1.830
+ 816 h lys 92 29.076 -44.218 21.191 0.250 0.800
+ 817 ca lys 92 27.820 -45.269 22.593 0.100 2.265
+ 818 cb lys 92 27.295 -46.073 21.405 0.000 2.235
+ 819 cg lys 92 26.034 -46.872 21.744 0.000 2.235
+ 820 cd lys 92 25.647 -47.830 20.621 0.000 2.235
+ 821 ce lys 92 26.604 -49.016 20.493 0.250 2.235
+ 822 nz lys 92 26.320 -49.995 21.553 -0.300 1.650
+ 823 hz1 lys 92 25.409 -50.457 21.353 0.350 0.600
+ 824 hz2 lys 92 26.269 -49.517 22.472 0.350 0.600
+ 825 hz3 lys 92 27.065 -50.721 21.570 0.350 0.600
+ 826 c lys 92 28.424 -46.202 23.628 0.600 1.870
+ 827 o lys 92 27.818 -46.521 24.642 -0.550 1.550 1.000
+ 828 n arg 93 29.672 -46.602 23.317 -0.400 1.830
+ 829 h arg 93 30.104 -46.248 22.487 0.250 0.800
+ 830 ca arg 93 30.388 -47.565 24.151 0.100 2.265
+ 831 cb arg 93 31.641 -48.005 23.386 0.000 2.235
+ 832 cg arg 93 32.368 -49.247 23.903 0.000 2.235
+ 833 cd arg 93 33.494 -49.662 22.949 0.100 2.235
+ 834 ne arg 93 34.360 -50.688 23.533 -0.400 1.830
+ 835 he arg 93 35.055 -50.418 24.197 0.300 0.800
+ 836 cz arg 93 34.234 -51.996 23.229 0.500 1.870
+ 837 nh1 arg 93 33.291 -52.430 22.394 -0.450 1.830
+ 838 hh11 arg 93 32.665 -51.784 21.959 0.350 0.600
+ 839 hh12 arg 93 33.207 -53.408 22.204 0.350 0.600
+ 840 nh2 arg 93 35.067 -52.872 23.780 -0.450 1.830
+ 841 hh21 arg 93 34.965 -53.848 23.592 0.350 0.600
+ 842 hh22 arg 93 35.790 -52.558 24.395 0.350 0.600
+ 843 c arg 93 30.691 -47.108 25.574 0.600 1.870
+ 844 o arg 93 30.745 -47.912 26.495 -0.550 1.550 1.000
+ 845 n ile 94 30.860 -45.778 25.719 -0.400 1.830
+ 846 h ile 94 30.731 -45.167 24.939 0.250 0.800
+ 847 ca ile 94 31.094 -45.248 27.064 0.100 2.265
+ 848 cb ile 94 31.916 -43.946 27.004 0.000 2.265
+ 849 cg2 ile 94 32.194 -43.408 28.415 0.000 2.165
+ 850 cg1 ile 94 33.239 -44.160 26.261 0.000 2.235
+ 851 cd1 ile 94 33.993 -42.853 25.998 0.000 2.165
+ 852 c ile 94 29.804 -45.040 27.838 0.600 1.870
+ 853 o ile 94 29.687 -45.406 29.001 -0.550 1.550 0.000
+ 854 n leu 95 28.834 -44.438 27.124 -0.400 1.830
+ 855 h leu 95 28.980 -44.222 26.158 0.250 0.800
+ 856 ca leu 95 27.595 -44.046 27.794 0.100 2.265
+ 857 cb leu 95 26.787 -43.124 26.879 0.000 2.235
+ 858 cg leu 95 25.842 -42.194 27.643 0.000 2.265
+ 859 cd1 leu 95 26.604 -41.354 28.668 0.000 2.165
+ 860 cd2 leu 95 25.009 -41.315 26.710 0.000 2.165
+ 861 c leu 95 26.753 -45.187 28.349 0.600 1.870
+ 862 o leu 95 26.143 -45.073 29.404 -0.550 1.550 0.000
+ 863 n gln 96 26.784 -46.312 27.605 -0.400 1.830
+ 864 h gln 96 27.297 -46.337 26.745 0.250 0.800
+ 865 ca gln 96 26.106 -47.492 28.148 0.100 2.265
+ 866 cb gln 96 25.486 -48.332 27.017 0.000 2.235
+ 867 cg gln 96 26.441 -48.972 25.996 0.000 2.235
+ 868 cd gln 96 27.122 -50.206 26.551 0.550 1.870
+ 869 oe1 gln 96 26.504 -51.241 26.774 -0.550 1.550
+ 870 ne2 gln 96 28.443 -50.058 26.732 -0.600 1.830
+ 871 he21 gln 96 28.996 -50.824 27.060 0.300 0.800
+ 872 he22 gln 96 28.895 -49.182 26.555 0.300 0.800
+ 873 c gln 96 26.915 -48.340 29.124 0.600 1.870
+ 874 o gln 96 26.398 -49.257 29.751 -0.550 1.550 0.000
+ 875 n ala 97 28.213 -47.992 29.223 -0.400 1.830
+ 876 h ala 97 28.581 -47.203 28.732 0.250 0.800
+ 877 ca ala 97 29.071 -48.752 30.129 0.100 2.265
+ 878 cb ala 97 30.447 -48.982 29.504 0.000 2.165
+ 879 c ala 97 29.255 -48.134 31.500 0.600 1.870
+ 880 o ala 97 29.622 -48.806 32.456 -0.550 1.550 0.000
+ 881 n val 98 28.982 -46.816 31.548 -0.400 1.830
+ 882 h val 98 28.629 -46.341 30.743 0.250 0.800
+ 883 ca val 98 29.140 -46.132 32.827 0.100 2.265
+ 884 cb val 98 29.692 -44.714 32.638 0.000 2.265
+ 885 cg1 val 98 31.118 -44.756 32.086 0.000 2.165
+ 886 cg2 val 98 28.759 -43.836 31.795 0.000 2.165
+ 887 c val 98 27.878 -46.105 33.668 0.600 1.870
+ 888 o val 98 26.759 -46.202 33.180 -0.550 1.550 0.000
+ 889 n asn 99 28.142 -45.954 34.976 -0.400 1.830
+ 890 h asn 99 29.086 -45.980 35.295 0.250 0.800
+ 891 ca asn 99 27.059 -45.759 35.931 0.100 2.265
+ 892 cb asn 99 26.652 -47.094 36.572 0.000 2.235
+ 893 cg asn 99 25.365 -46.929 37.360 0.550 1.870
+ 894 od1 asn 99 25.349 -46.446 38.486 -0.550 1.550
+ 895 nd2 asn 99 24.275 -47.352 36.700 -0.600 1.830
+ 896 hd21 asn 99 24.349 -47.747 35.784 0.300 0.800
+ 897 hd22 asn 99 23.377 -47.266 37.132 0.300 0.800
+ 898 c asn 99 27.451 -44.738 36.983 0.600 1.870
+ 899 o asn 99 28.152 -45.034 37.946 -0.550 1.550 0.000
+ 900 n phe 100 26.944 -43.519 36.743 -0.400 1.830
+ 901 h phe 100 26.434 -43.352 35.899 0.250 0.800
+ 902 ca phe 100 27.192 -42.436 37.688 0.100 2.265
+ 903 cb phe 100 28.528 -41.753 37.347 0.000 2.235
+ 904 cg phe 100 29.141 -41.106 38.568 0.000 2.040
+ 905 cd1 phe 100 29.689 -41.931 39.576 0.000 1.990
+ 906 cd2 phe 100 29.159 -39.699 38.684 0.000 1.990
+ 907 ce1 phe 100 30.264 -41.341 40.718 0.000 1.990
+ 908 ce2 phe 100 29.735 -39.109 39.827 0.000 1.990
+ 909 cz phe 100 30.282 -39.935 40.832 0.000 1.990
+ 910 c phe 100 26.023 -41.463 37.681 0.600 1.870
+ 911 o phe 100 25.519 -41.094 36.626 -0.550 1.550 0.000
+ 912 n pro 101 25.576 -41.070 38.906 -0.250 1.830
+ 913 cd pro 101 26.108 -41.450 40.215 0.100 2.235
+ 914 ca pro 101 24.390 -40.204 39.016 0.100 2.265
+ 915 cb pro 101 24.152 -40.138 40.527 0.000 2.235
+ 916 cg pro 101 25.511 -40.420 41.162 0.000 2.235
+ 917 c pro 101 24.502 -38.827 38.376 0.600 1.870
+ 918 o pro 101 23.498 -38.170 38.131 -0.550 1.550 0.000
+ 919 n phe 102 25.761 -38.424 38.106 -0.400 1.830
+ 920 h phe 102 26.549 -38.988 38.353 0.250 0.800
+ 921 ca phe 102 25.926 -37.144 37.423 0.100 2.265
+ 922 cb phe 102 26.896 -36.228 38.182 0.000 2.235
+ 923 cg phe 102 26.552 -36.175 39.657 0.000 2.040
+ 924 cd1 phe 102 25.241 -35.850 40.079 0.000 1.990
+ 925 cd2 phe 102 27.566 -36.463 40.596 0.000 1.990
+ 926 ce1 phe 102 24.934 -35.851 41.454 0.000 1.990
+ 927 ce2 phe 102 27.262 -36.460 41.971 0.000 1.990
+ 928 cz phe 102 25.945 -36.166 42.385 0.000 1.990
+ 929 c phe 102 26.308 -37.260 35.958 0.600 1.870
+ 930 o phe 102 26.941 -36.378 35.392 -0.550 1.550 0.000
+ 931 n leu 103 25.880 -38.403 35.378 -0.400 1.830
+ 932 h leu 103 25.408 -39.090 35.932 0.250 0.800
+ 933 ca leu 103 26.049 -38.625 33.942 0.100 2.265
+ 934 cb leu 103 27.066 -39.742 33.681 0.000 2.235
+ 935 cg leu 103 28.501 -39.401 34.091 0.000 2.265
+ 936 cd1 leu 103 29.456 -40.578 33.890 0.000 2.165
+ 937 cd2 leu 103 29.006 -38.156 33.368 0.000 2.165
+ 938 c leu 103 24.725 -38.992 33.300 0.600 1.870
+ 939 o leu 103 23.830 -39.519 33.949 -0.550 1.550 0.000
+ 940 n val 104 24.637 -38.691 31.989 -0.400 1.830
+ 941 h val 104 25.422 -38.302 31.507 0.250 0.800
+ 942 ca val 104 23.378 -38.990 31.301 0.100 2.265
+ 943 cb val 104 23.258 -38.175 29.999 0.000 2.265
+ 944 cg1 val 104 21.840 -38.231 29.432 0.000 2.165
+ 945 cg2 val 104 23.677 -36.719 30.194 0.000 2.165
+ 946 c val 104 23.199 -40.479 31.033 0.600 1.870
+ 947 o val 104 24.099 -41.153 30.551 -0.550 1.550 0.000
+ 948 n lys 105 21.995 -40.967 31.389 -0.400 1.830
+ 949 h lys 105 21.282 -40.356 31.736 0.250 0.800
+ 950 ca lys 105 21.735 -42.392 31.178 0.100 2.265
+ 951 cb lys 105 20.761 -42.893 32.242 0.000 2.235
+ 952 cg lys 105 21.338 -42.856 33.661 0.000 2.235
+ 953 cd lys 105 20.250 -42.605 34.709 0.000 2.235
+ 954 ce lys 105 19.106 -43.623 34.687 0.250 2.235
+ 955 nz lys 105 17.968 -43.076 35.442 -0.300 1.650
+ 956 hz1 lys 105 17.657 -42.199 34.976 0.350 0.600
+ 957 hz2 lys 105 18.257 -42.864 36.418 0.350 0.600
+ 958 hz3 lys 105 17.181 -43.756 35.444 0.350 0.600
+ 959 c lys 105 21.210 -42.703 29.788 0.600 1.870
+ 960 o lys 105 20.342 -42.017 29.262 -0.550 1.550 1.000
+ 961 n leu 106 21.799 -43.780 29.228 -0.400 1.830
+ 962 h leu 106 22.463 -44.311 29.754 0.250 0.800
+ 963 ca leu 106 21.371 -44.242 27.909 0.100 2.265
+ 964 cb leu 106 22.554 -44.811 27.119 0.000 2.235
+ 965 cg leu 106 22.747 -44.229 25.712 0.000 2.265
+ 966 cd1 leu 106 23.859 -44.965 24.960 0.000 2.165
+ 967 cd2 leu 106 21.458 -44.178 24.889 0.000 2.165
+ 968 c leu 106 20.279 -45.286 28.003 0.600 1.870
+ 969 o leu 106 20.465 -46.369 28.546 -0.550 1.550 0.000
+ 970 n glu 107 19.127 -44.894 27.438 -0.400 1.830
+ 971 h glu 107 19.073 -44.017 26.961 0.250 0.800
+ 972 ca glu 107 17.991 -45.808 27.483 0.100 2.265
+ 973 cb glu 107 16.691 -45.028 27.698 0.000 2.235
+ 974 cg glu 107 16.723 -44.024 28.861 0.000 2.235
+ 975 cd glu 107 16.940 -44.725 30.191 0.140 1.870
+ 976 oe1 glu 107 15.982 -45.280 30.729 -0.570 1.660
+ 977 oe2 glu 107 18.065 -44.708 30.686 -0.570 1.660
+ 978 c glu 107 17.887 -46.695 26.258 0.600 1.870
+ 979 o glu 107 17.674 -47.898 26.348 -0.550 1.550 -1.000
+ 980 n phe 108 18.048 -46.030 25.098 -0.400 1.830
+ 981 h phe 108 18.223 -45.047 25.099 0.250 0.800
+ 982 ca phe 108 17.867 -46.746 23.839 0.100 2.265
+ 983 cb phe 108 16.501 -46.425 23.216 0.000 2.235
+ 984 cg phe 108 15.356 -46.641 24.181 0.000 2.040
+ 985 cd1 phe 108 15.061 -47.941 24.649 0.000 1.990
+ 986 cd2 phe 108 14.598 -45.526 24.599 0.000 1.990
+ 987 ce1 phe 108 14.004 -48.123 25.562 0.000 1.990
+ 988 ce2 phe 108 13.538 -45.705 25.509 0.000 1.990
+ 989 cz phe 108 13.261 -47.002 25.989 0.000 1.990
+ 990 c phe 108 18.953 -46.425 22.833 0.600 1.870
+ 991 o phe 108 19.196 -45.274 22.503 -0.550 1.550 0.000
+ 992 n ser 109 19.582 -47.500 22.337 -0.400 1.830
+ 993 h ser 109 19.392 -48.418 22.684 0.250 0.800
+ 994 ca ser 109 20.540 -47.290 21.256 0.100 2.265
+ 995 cb ser 109 21.961 -47.582 21.748 0.250 2.235
+ 996 og ser 109 22.041 -48.903 22.305 -0.650 1.550
+ 997 hg ser 109 21.915 -49.515 21.589 0.400 0.760
+ 998 c ser 109 20.190 -48.143 20.058 0.600 1.870
+ 999 o ser 109 19.994 -49.344 20.190 -0.550 1.550 0.000
+ 1000 n phe 110 20.105 -47.466 18.893 -0.400 1.830
+ 1001 h phe 110 20.252 -46.476 18.859 0.250 0.800
+ 1002 ca phe 110 19.727 -48.195 17.681 0.100 2.265
+ 1003 cb phe 110 18.218 -48.523 17.667 0.000 2.235
+ 1004 cg phe 110 17.331 -47.297 17.596 0.000 2.040
+ 1005 cd1 phe 110 16.774 -46.928 16.351 0.000 1.990
+ 1006 cd2 phe 110 17.055 -46.556 18.767 0.000 1.990
+ 1007 ce1 phe 110 15.926 -45.806 16.278 0.000 1.990
+ 1008 ce2 phe 110 16.203 -45.436 18.693 0.000 1.990
+ 1009 cz phe 110 15.647 -45.072 17.450 0.000 1.990
+ 1010 c phe 110 20.169 -47.517 16.396 0.600 1.870
+ 1011 o phe 110 20.678 -46.404 16.396 -0.550 1.550 0.000
+ 1012 n lys 111 19.940 -48.250 15.290 -0.400 1.830
+ 1013 h lys 111 19.584 -49.182 15.360 0.250 0.800
+ 1014 ca lys 111 20.285 -47.689 13.984 0.100 2.265
+ 1015 cb lys 111 21.696 -48.140 13.577 0.000 2.235
+ 1016 cg lys 111 21.819 -49.659 13.422 0.000 2.235
+ 1017 cd lys 111 23.261 -50.162 13.402 0.000 2.235
+ 1018 ce lys 111 23.308 -51.686 13.276 0.250 2.235
+ 1019 nz lys 111 24.668 -52.179 13.528 -0.300 1.650
+ 1020 hz1 lys 111 25.350 -51.641 12.956 0.350 0.600
+ 1021 hz2 lys 111 24.725 -53.187 13.281 0.350 0.600
+ 1022 hz3 lys 111 24.897 -52.061 14.538 0.350 0.600
+ 1023 c lys 111 19.264 -48.035 12.913 0.600 1.870
+ 1024 o lys 111 18.539 -49.018 13.014 -0.550 1.550 1.000
+ 1025 n asp 112 19.266 -47.183 11.870 -0.400 1.830
+ 1026 h asp 112 19.801 -46.338 11.908 0.250 0.800
+ 1027 ca asp 112 18.496 -47.523 10.672 0.100 2.265
+ 1028 cb asp 112 17.100 -46.852 10.687 0.000 2.235
+ 1029 cg asp 112 17.104 -45.331 10.784 0.140 1.870
+ 1030 od1 asp 112 18.082 -44.690 10.407 -0.570 1.660
+ 1031 od2 asp 112 16.101 -44.787 11.239 -0.570 1.660
+ 1032 c asp 112 19.299 -47.308 9.396 0.600 1.870
+ 1033 o asp 112 20.525 -47.331 9.425 -0.550 1.550 -1.000
+ 1034 n asn 113 18.578 -47.106 8.271 -0.400 1.830
+ 1035 h asn 113 17.577 -47.084 8.267 0.250 0.800
+ 1036 ca asn 113 19.301 -46.956 7.004 0.100 2.265
+ 1037 cb asn 113 18.341 -47.028 5.814 0.000 2.235
+ 1038 cg asn 113 17.485 -48.282 5.866 0.550 1.870
+ 1039 od1 asn 113 16.295 -48.234 6.152 -0.550 1.550
+ 1040 nd2 asn 113 18.146 -49.416 5.573 -0.600 1.830
+ 1041 hd21 asn 113 19.122 -49.409 5.359 0.300 0.800
+ 1042 hd22 asn 113 17.658 -50.289 5.574 0.300 0.800
+ 1043 c asn 113 20.166 -45.709 6.883 0.600 1.870
+ 1044 o asn 113 21.137 -45.688 6.137 -0.550 1.550 0.000
+ 1045 n ser 114 19.768 -44.674 7.648 -0.400 1.830
+ 1046 h ser 114 18.981 -44.761 8.260 0.250 0.800
+ 1047 ca ser 114 20.470 -43.400 7.506 0.100 2.265
+ 1048 cb ser 114 19.525 -42.324 6.978 0.250 2.235
+ 1049 og ser 114 19.110 -42.646 5.652 -0.650 1.550
+ 1050 hg ser 114 19.517 -42.003 5.086 0.400 0.760
+ 1051 c ser 114 21.172 -42.867 8.737 0.600 1.870
+ 1052 o ser 114 22.059 -42.030 8.630 -0.550 1.550 0.000
+ 1053 n asn 115 20.725 -43.350 9.912 -0.400 1.830
+ 1054 h asn 115 20.031 -44.068 9.962 0.250 0.800
+ 1055 ca asn 115 21.191 -42.664 11.116 0.100 2.265
+ 1056 cb asn 115 20.169 -41.626 11.608 0.000 2.235
+ 1057 cg asn 115 19.808 -40.607 10.546 0.550 1.870
+ 1058 od1 asn 115 20.610 -39.770 10.146 -0.550 1.550
+ 1059 nd2 asn 115 18.553 -40.743 10.083 -0.600 1.830
+ 1060 hd21 asn 115 18.235 -40.204 9.302 0.300 0.800
+ 1061 hd22 asn 115 17.914 -41.390 10.503 0.300 0.800
+ 1062 c asn 115 21.544 -43.580 12.268 0.600 1.870
+ 1063 o asn 115 21.108 -44.721 12.362 -0.550 1.550 0.000
+ 1064 n leu 116 22.352 -42.979 13.161 -0.400 1.830
+ 1065 h leu 116 22.693 -42.062 12.959 0.250 0.800
+ 1066 ca leu 116 22.605 -43.579 14.469 0.100 2.265
+ 1067 cb leu 116 24.077 -43.459 14.887 0.000 2.235
+ 1068 cg leu 116 25.155 -44.073 13.978 0.000 2.265
+ 1069 cd1 leu 116 24.758 -45.445 13.432 0.000 2.165
+ 1070 cd2 leu 116 25.645 -43.107 12.899 0.000 2.165
+ 1071 c leu 116 21.747 -42.895 15.517 0.600 1.870
+ 1072 o leu 116 21.354 -41.745 15.354 -0.550 1.550 0.000
+ 1073 n tyr 117 21.459 -43.654 16.591 -0.400 1.830
+ 1074 h tyr 117 21.795 -44.594 16.663 0.250 0.800
+ 1075 ca tyr 117 20.559 -43.103 17.603 0.100 2.265
+ 1076 cb tyr 117 19.117 -43.585 17.408 0.000 2.235
+ 1077 cg tyr 117 18.563 -43.199 16.055 0.000 2.040
+ 1078 cd1 tyr 117 18.533 -44.171 15.034 0.000 1.990
+ 1079 ce1 tyr 117 17.991 -43.831 13.787 0.000 1.990
+ 1080 cd2 tyr 117 18.087 -41.888 15.850 0.000 1.990
+ 1081 ce2 tyr 117 17.550 -41.547 14.597 0.000 1.990
+ 1082 cz tyr 117 17.504 -42.526 13.582 0.250 2.040
+ 1083 oh tyr 117 16.974 -42.200 12.351 -0.650 1.550
+ 1084 hh tyr 117 17.024 -42.960 11.781 0.400 0.760
+ 1085 c tyr 117 20.982 -43.425 19.019 0.600 1.870
+ 1086 o tyr 117 21.211 -44.575 19.376 -0.550 1.550 0.000
+ 1087 n met 118 21.042 -42.336 19.813 -0.400 1.830
+ 1088 h met 118 20.936 -41.419 19.427 0.250 0.800
+ 1089 ca met 118 21.259 -42.510 21.248 0.100 2.265
+ 1090 cb met 118 22.689 -42.124 21.642 0.000 2.235
+ 1091 cg met 118 23.719 -43.169 21.199 0.060 2.235
+ 1092 sd met 118 25.418 -42.677 21.514 -0.120 1.970
+ 1093 ce met 118 25.508 -41.361 20.293 0.060 2.165
+ 1094 c met 118 20.225 -41.770 22.072 0.600 1.870
+ 1095 o met 118 20.400 -40.637 22.510 -0.550 1.550 0.000
+ 1096 n val 119 19.115 -42.508 22.247 -0.400 1.830
+ 1097 h val 119 19.091 -43.426 21.852 0.250 0.800
+ 1098 ca val 119 17.985 -42.040 23.046 0.100 2.265
+ 1099 cb val 119 16.717 -42.836 22.693 0.000 2.265
+ 1100 cg1 val 119 15.461 -42.250 23.347 0.000 2.165
+ 1101 cg2 val 119 16.546 -42.961 21.179 0.000 2.165
+ 1102 c val 119 18.258 -42.079 24.540 0.600 1.870
+ 1103 o val 119 18.097 -43.086 25.219 -0.550 1.550 0.000
+ 1104 n met 120 18.697 -40.906 25.010 -0.400 1.830
+ 1105 h met 120 18.726 -40.130 24.380 0.250 0.800
+ 1106 ca met 120 19.033 -40.775 26.425 0.100 2.265
+ 1107 cb met 120 20.431 -40.154 26.550 0.000 2.235
+ 1108 cg met 120 20.682 -38.943 25.643 0.060 2.235
+ 1109 sd met 120 22.363 -38.312 25.778 -0.120 1.970
+ 1110 ce met 120 22.365 -37.312 24.286 0.060 2.165
+ 1111 c met 120 17.954 -40.030 27.197 0.600 1.870
+ 1112 o met 120 16.900 -39.731 26.654 -0.550 1.550 0.000
+ 1113 n glu 121 18.236 -39.747 28.485 -0.400 1.830
+ 1114 h glu 121 19.106 -40.011 28.906 0.250 0.800
+ 1115 ca glu 121 17.201 -39.068 29.273 0.100 2.265
+ 1116 cb glu 121 17.554 -39.077 30.759 0.000 2.235
+ 1117 cg glu 121 17.738 -40.469 31.360 0.000 2.235
+ 1118 cd glu 121 18.106 -40.337 32.826 0.140 1.870
+ 1119 oe1 glu 121 19.145 -39.747 33.130 -0.570 1.660
+ 1120 oe2 glu 121 17.354 -40.829 33.663 -0.570 1.660
+ 1121 c glu 121 16.933 -37.632 28.860 0.600 1.870
+ 1122 o glu 121 17.783 -36.957 28.292 -0.550 1.550 -1.000
+ 1123 n tyr 122 15.705 -37.196 29.208 -0.400 1.830
+ 1124 h tyr 122 15.066 -37.807 29.676 0.250 0.800
+ 1125 ca tyr 122 15.433 -35.769 29.058 0.100 2.265
+ 1126 cb tyr 122 14.054 -35.498 28.436 0.000 2.235
+ 1127 cg tyr 122 13.849 -34.019 28.159 0.000 2.040
+ 1128 cd1 tyr 122 14.734 -33.341 27.294 0.000 1.990
+ 1129 ce1 tyr 122 14.522 -31.978 27.032 0.000 1.990
+ 1130 cd2 tyr 122 12.765 -33.356 28.774 0.000 1.990
+ 1131 ce2 tyr 122 12.550 -31.993 28.504 0.000 1.990
+ 1132 cz tyr 122 13.429 -31.321 27.628 0.250 2.040
+ 1133 oh tyr 122 13.217 -29.987 27.337 -0.650 1.550
+ 1134 hh tyr 122 12.610 -29.609 27.961 0.400 0.760
+ 1135 c tyr 122 15.596 -34.999 30.348 0.600 1.870
+ 1136 o tyr 122 14.855 -35.142 31.315 -0.550 1.550 0.000
+ 1137 n val 123 16.614 -34.135 30.266 -0.400 1.830
+ 1138 h val 123 17.149 -34.104 29.422 0.250 0.800
+ 1139 ca val 123 16.793 -33.130 31.305 0.100 2.265
+ 1140 cb val 123 18.272 -33.079 31.731 0.000 2.265
+ 1141 cg1 val 123 19.211 -33.049 30.527 0.000 2.165
+ 1142 cg2 val 123 18.566 -31.946 32.712 0.000 2.165
+ 1143 c val 123 16.249 -31.786 30.848 0.600 1.870
+ 1144 o val 123 16.697 -31.182 29.880 -0.550 1.550 0.000
+ 1145 n ala 124 15.215 -31.370 31.599 -0.400 1.830
+ 1146 h ala 124 14.965 -31.881 32.422 0.250 0.800
+ 1147 ca ala 124 14.472 -30.175 31.203 0.100 2.265
+ 1148 cb ala 124 13.042 -30.244 31.747 0.000 2.165
+ 1149 c ala 124 15.086 -28.851 31.622 0.600 1.870
+ 1150 o ala 124 14.634 -27.792 31.209 -0.550 1.550 0.000
+ 1151 n gly 125 16.132 -28.962 32.469 -0.400 1.830
+ 1152 h gly 125 16.481 -29.858 32.742 0.250 0.800
+ 1153 ca gly 125 16.775 -27.749 32.969 0.100 2.235
+ 1154 c gly 125 17.745 -27.089 32.010 0.600 1.870
+ 1155 o gly 125 18.036 -25.905 32.116 -0.550 1.550 0.000
+ 1156 n gly 126 18.216 -27.899 31.045 -0.400 1.830
+ 1157 h gly 126 18.018 -28.878 31.054 0.250 0.800
+ 1158 ca gly 126 19.036 -27.293 29.996 0.100 2.235
+ 1159 c gly 126 20.485 -27.078 30.375 0.600 1.870
+ 1160 o gly 126 20.972 -27.574 31.384 -0.550 1.550 0.000
+ 1161 n glu 127 21.154 -26.309 29.496 -0.400 1.830
+ 1162 h glu 127 20.674 -25.872 28.734 0.250 0.800
+ 1163 ca glu 127 22.588 -26.109 29.690 0.100 2.265
+ 1164 cb glu 127 23.236 -25.725 28.358 0.000 2.235
+ 1165 cg glu 127 23.075 -26.825 27.300 0.000 2.235
+ 1166 cd glu 127 23.616 -26.404 25.944 0.140 1.870
+ 1167 oe1 glu 127 24.580 -25.645 25.890 -0.570 1.660
+ 1168 oe2 glu 127 23.067 -26.843 24.936 -0.570 1.660
+ 1169 c glu 127 22.943 -25.109 30.773 0.600 1.870
+ 1170 o glu 127 22.230 -24.145 31.023 -0.550 1.550 -1.000
+ 1171 n met 128 24.108 -25.393 31.394 -0.400 1.830
+ 1172 h met 128 24.637 -26.191 31.102 0.250 0.800
+ 1173 ca met 128 24.635 -24.483 32.412 0.100 2.265
+ 1174 cb met 128 25.760 -25.157 33.202 0.000 2.235
+ 1175 cg met 128 26.004 -24.528 34.577 0.060 2.235
+ 1176 sd met 128 27.407 -25.246 35.440 -0.120 1.970
+ 1177 ce met 128 28.689 -24.427 34.483 0.060 2.165
+ 1178 c met 128 25.091 -23.148 31.849 0.600 1.870
+ 1179 o met 128 25.141 -22.141 32.542 -0.550 1.550 0.000
+ 1180 n phe 129 25.370 -23.189 30.528 -0.400 1.830
+ 1181 h phe 129 25.376 -24.072 30.056 0.250 0.800
+ 1182 ca phe 129 25.623 -21.971 29.757 0.100 2.265
+ 1183 cb phe 129 25.961 -22.387 28.322 0.000 2.235
+ 1184 cg phe 129 26.634 -21.273 27.557 0.000 2.040
+ 1185 cd1 phe 129 25.858 -20.424 26.738 0.000 1.990
+ 1186 cd2 phe 129 28.032 -21.114 27.663 0.000 1.990
+ 1187 ce1 phe 129 26.494 -19.404 26.004 0.000 1.990
+ 1188 ce2 phe 129 28.669 -20.098 26.927 0.000 1.990
+ 1189 cz phe 129 27.894 -19.254 26.103 0.000 1.990
+ 1190 c phe 129 24.469 -20.972 29.786 0.600 1.870
+ 1191 o phe 129 24.652 -19.768 29.914 -0.550 1.550 0.000
+ 1192 n ser 130 23.260 -21.559 29.678 -0.400 1.830
+ 1193 h ser 130 23.196 -22.557 29.651 0.250 0.800
+ 1194 ca ser 130 22.046 -20.739 29.699 0.100 2.265
+ 1195 cb ser 130 20.869 -21.541 29.145 0.250 2.235
+ 1196 og ser 130 21.138 -21.921 27.791 -0.650 1.550
+ 1197 hg ser 130 21.876 -22.517 27.797 0.400 0.760
+ 1198 c ser 130 21.686 -20.142 31.050 0.600 1.870
+ 1199 o ser 130 20.969 -19.153 31.148 -0.550 1.550 0.000
+ 1200 n hsd 131 22.227 -20.788 32.097 -0.400 1.830
+ 1201 h hsd 131 22.832 -21.571 31.957 0.250 0.800
+ 1202 ca hsd 131 21.994 -20.232 33.428 0.100 2.265
+ 1203 cb hsd 131 21.876 -21.342 34.470 0.000 2.235
+ 1204 cg hsd 131 20.676 -22.192 34.142 0.100 2.040
+ 1205 nd1 hsd 131 19.405 -21.748 34.183 -0.400 1.720
+ 1206 ce1 hsd 131 18.602 -22.795 33.809 0.300 2.100
+ 1207 cd2 hsd 131 20.675 -23.529 33.739 0.100 2.100
+ 1208 ne2 hsd 131 19.386 -23.886 33.539 -0.400 1.720
+ 1209 he2 hsd 131 19.074 -24.773 33.272 0.300 0.800
+ 1210 c hsd 131 23.031 -19.219 33.855 0.600 1.870
+ 1211 o hsd 131 22.726 -18.212 34.478 -0.550 1.550 0.000
+ 1212 n leu 132 24.283 -19.531 33.473 -0.400 1.830
+ 1213 h leu 132 24.442 -20.336 32.904 0.250 0.800
+ 1214 ca leu 132 25.391 -18.666 33.873 0.100 2.265
+ 1215 cb leu 132 26.731 -19.313 33.513 0.000 2.235
+ 1216 cg leu 132 27.963 -18.544 34.002 0.000 2.265
+ 1217 cd1 leu 132 27.968 -18.331 35.518 0.000 2.165
+ 1218 cd2 leu 132 29.244 -19.215 33.525 0.000 2.165
+ 1219 c leu 132 25.300 -17.265 33.305 0.600 1.870
+ 1220 o leu 132 25.438 -16.282 34.019 -0.550 1.550 0.000
+ 1221 n arg 133 25.044 -17.225 31.984 -0.400 1.830
+ 1222 h arg 133 24.894 -18.071 31.470 0.250 0.800
+ 1223 ca arg 133 24.989 -15.917 31.331 0.100 2.265
+ 1224 cb arg 133 25.090 -16.058 29.805 0.000 2.235
+ 1225 cg arg 133 26.239 -16.943 29.293 0.000 2.235
+ 1226 cd arg 133 27.652 -16.489 29.674 0.100 2.235
+ 1227 ne arg 133 28.658 -17.369 29.072 -0.400 1.830
+ 1228 he arg 133 28.419 -17.883 28.247 0.300 0.800
+ 1229 cz arg 133 29.908 -17.457 29.582 0.500 1.870
+ 1230 nh1 arg 133 30.257 -16.761 30.658 -0.450 1.830
+ 1231 hh11 arg 133 29.614 -16.139 31.105 0.350 0.600
+ 1232 hh12 arg 133 31.179 -16.861 31.036 0.350 0.600
+ 1233 nh2 arg 133 30.810 -18.253 29.008 -0.450 1.830
+ 1234 hh21 arg 133 30.580 -18.775 28.187 0.350 0.600
+ 1235 hh22 arg 133 31.730 -18.332 29.400 0.350 0.600
+ 1236 c arg 133 23.781 -15.068 31.709 0.600 1.870
+ 1237 o arg 133 23.804 -13.846 31.633 -0.550 1.550 1.000
+ 1238 n arg 134 22.723 -15.785 32.145 -0.400 1.830
+ 1239 h arg 134 22.787 -16.780 32.233 0.250 0.800
+ 1240 ca arg 134 21.503 -15.085 32.542 0.100 2.265
+ 1241 cb arg 134 20.319 -16.045 32.477 0.000 2.235
+ 1242 cg arg 134 18.974 -15.348 32.255 0.000 2.235
+ 1243 cd arg 134 17.795 -16.324 32.216 0.100 2.235
+ 1244 ne arg 134 17.523 -16.894 33.534 -0.400 1.830
+ 1245 he arg 134 17.070 -16.322 34.220 0.300 0.800
+ 1246 cz arg 134 17.865 -18.166 33.846 0.500 1.870
+ 1247 nh1 arg 134 18.510 -18.950 32.982 -0.450 1.830
+ 1248 hh11 arg 134 18.760 -19.884 33.244 0.350 0.600
+ 1249 hh12 arg 134 18.762 -18.617 32.070 0.350 0.600
+ 1250 nh2 arg 134 17.550 -18.639 35.049 -0.450 1.830
+ 1251 hh21 arg 134 17.076 -18.055 35.709 0.350 0.600
+ 1252 hh22 arg 134 17.784 -19.581 35.294 0.350 0.600
+ 1253 c arg 134 21.580 -14.407 33.900 0.600 1.870
+ 1254 o arg 134 21.077 -13.310 34.108 -0.550 1.550 1.000
+ 1255 n ile 135 22.262 -15.117 34.817 -0.400 1.830
+ 1256 h ile 135 22.628 -16.018 34.580 0.250 0.800
+ 1257 ca ile 135 22.528 -14.509 36.122 0.100 2.265
+ 1258 cb ile 135 22.482 -15.604 37.210 0.000 2.265
+ 1259 cg2 ile 135 23.665 -16.568 37.064 0.000 2.165
+ 1260 cg1 ile 135 22.398 -15.052 38.639 0.000 2.235
+ 1261 cd1 ile 135 21.201 -14.120 38.847 0.000 2.165
+ 1262 c ile 135 23.811 -13.673 36.170 0.600 1.870
+ 1263 o ile 135 24.118 -12.999 37.148 -0.550 1.550 0.000
+ 1264 n gly 136 24.555 -13.756 35.048 -0.400 1.830
+ 1265 h gly 136 24.254 -14.314 34.276 0.250 0.800
+ 1266 ca gly 136 25.881 -13.146 35.025 0.100 2.235
+ 1267 c gly 136 26.924 -14.083 35.597 0.600 1.870
+ 1268 o gly 136 27.752 -14.654 34.898 -0.550 1.550 0.000
+ 1269 n arg 137 26.814 -14.213 36.932 -0.400 1.830
+ 1270 h arg 137 26.116 -13.685 37.414 0.250 0.800
+ 1271 ca arg 137 27.730 -15.096 37.646 0.100 2.265
+ 1272 cb arg 137 28.905 -14.295 38.239 0.000 2.235
+ 1273 cg arg 137 28.732 -13.556 39.586 0.000 2.235
+ 1274 cd arg 137 27.645 -12.473 39.703 0.100 2.235
+ 1275 ne arg 137 26.321 -13.058 39.925 -0.400 1.830
+ 1276 he arg 137 25.903 -13.641 39.227 0.300 0.800
+ 1277 cz arg 137 25.681 -12.923 41.107 0.500 1.870
+ 1278 nh1 arg 137 26.168 -12.152 42.081 -0.450 1.830
+ 1279 hh11 arg 137 27.022 -11.649 41.954 0.350 0.600
+ 1280 hh12 arg 137 25.676 -12.070 42.948 0.350 0.600
+ 1281 nh2 arg 137 24.540 -13.580 41.298 -0.450 1.830
+ 1282 hh21 arg 137 24.174 -14.170 40.576 0.350 0.600
+ 1283 hh22 arg 137 24.046 -13.490 42.163 0.350 0.600
+ 1284 c arg 137 27.055 -15.959 38.696 0.600 1.870
+ 1285 o arg 137 25.930 -15.715 39.119 -0.550 1.550 1.000
+ 1286 n phe 138 27.832 -16.968 39.119 -0.400 1.830
+ 1287 h phe 138 28.733 -17.100 38.709 0.250 0.800
+ 1288 ca phe 138 27.450 -17.701 40.321 0.100 2.265
+ 1289 cb phe 138 27.691 -19.212 40.161 0.000 2.235
+ 1290 cg phe 138 26.905 -19.848 39.028 0.000 2.040
+ 1291 cd1 phe 138 25.625 -19.374 38.659 0.000 1.990
+ 1292 cd2 phe 138 27.485 -20.947 38.358 0.000 1.990
+ 1293 ce1 phe 138 24.920 -20.008 37.616 0.000 1.990
+ 1294 ce2 phe 138 26.784 -21.584 37.313 0.000 1.990
+ 1295 cz phe 138 25.504 -21.110 36.956 0.000 1.990
+ 1296 c phe 138 28.253 -17.193 41.501 0.600 1.870
+ 1297 o phe 138 29.391 -16.762 41.357 -0.550 1.550 0.000
+ 1298 n ser 139 27.610 -17.280 42.680 -0.400 1.830
+ 1299 h ser 139 26.669 -17.615 42.727 0.250 0.800
+ 1300 ca ser 139 28.360 -17.024 43.911 0.100 2.265
+ 1301 cb ser 139 27.378 -16.724 45.046 0.250 2.235
+ 1302 og ser 139 26.365 -17.737 45.098 -0.650 1.550
+ 1303 hg ser 139 26.808 -18.563 45.242 0.400 0.760
+ 1304 c ser 139 29.278 -18.189 44.252 0.600 1.870
+ 1305 o ser 139 29.199 -19.241 43.632 -0.550 1.550 0.000
+ 1306 n glu 140 30.151 -17.966 45.256 -0.400 1.830
+ 1307 h glu 140 30.173 -17.089 45.736 0.250 0.800
+ 1308 ca glu 140 31.070 -19.058 45.605 0.100 2.265
+ 1309 cb glu 140 32.226 -18.585 46.501 0.000 2.235
+ 1310 cg glu 140 33.151 -17.595 45.786 0.000 2.235
+ 1311 cd glu 140 34.422 -17.383 46.591 0.140 1.870
+ 1312 oe1 glu 140 35.102 -18.363 46.889 -0.570 1.660
+ 1313 oe2 glu 140 34.735 -16.241 46.909 -0.570 1.660
+ 1314 c glu 140 30.491 -20.397 46.072 0.600 1.870
+ 1315 o glu 140 30.886 -21.417 45.523 -0.550 1.550 -1.000
+ 1316 n pro 141 29.541 -20.410 47.063 -0.250 1.830
+ 1317 cd pro 141 29.045 -19.306 47.888 0.100 2.235
+ 1318 ca pro 141 28.890 -21.686 47.425 0.100 2.265
+ 1319 cb pro 141 27.919 -21.291 48.543 0.000 2.235
+ 1320 cg pro 141 28.462 -19.988 49.116 0.000 2.235
+ 1321 c pro 141 28.169 -22.407 46.286 0.600 1.870
+ 1322 o pro 141 28.034 -23.623 46.271 -0.550 1.550 0.000
+ 1323 n his 142 27.714 -21.578 45.325 -0.400 1.830
+ 1324 h his 142 27.924 -20.603 45.380 0.250 0.800
+ 1325 ca his 142 27.019 -22.109 44.153 0.100 2.265
+ 1326 cb his 142 26.224 -20.962 43.516 0.000 2.235
+ 1327 cg his 142 25.207 -21.432 42.500 0.100 2.040
+ 1328 nd1 his 142 24.541 -20.575 41.703 -0.400 1.720
+ 1329 hd1 his 142 24.622 -19.600 41.686 0.300 0.800
+ 1330 cd2 his 142 24.779 -22.733 42.221 0.100 2.100
+ 1331 ne2 his 142 23.847 -22.651 41.246 -0.400 1.720
+ 1332 ce1 his 142 23.703 -21.326 40.925 0.300 2.100
+ 1333 c his 142 27.969 -22.773 43.163 0.600 1.870
+ 1334 o his 142 27.724 -23.855 42.643 -0.550 1.550 0.000
+ 1335 n ala 143 29.103 -22.073 42.969 -0.400 1.830
+ 1336 h ala 143 29.237 -21.217 43.466 0.250 0.800
+ 1337 ca ala 143 30.180 -22.631 42.151 0.100 2.265
+ 1338 cb ala 143 31.257 -21.572 41.898 0.000 2.165
+ 1339 c ala 143 30.834 -23.856 42.772 0.600 1.870
+ 1340 o ala 143 31.354 -24.721 42.084 -0.550 1.550 0.000
+ 1341 n arg 144 30.756 -23.888 44.119 -0.400 1.830
+ 1342 h arg 144 30.291 -23.150 44.608 0.250 0.800
+ 1343 ca arg 144 31.286 -25.020 44.873 0.100 2.265
+ 1344 cb arg 144 31.473 -24.603 46.329 0.000 2.235
+ 1345 cg arg 144 32.322 -25.560 47.164 0.000 2.235
+ 1346 cd arg 144 32.457 -25.068 48.602 0.100 2.235
+ 1347 ne arg 144 33.116 -23.763 48.642 -0.400 1.830
+ 1348 he arg 144 34.000 -23.643 48.190 0.300 0.800
+ 1349 cz arg 144 32.572 -22.740 49.333 0.500 1.870
+ 1350 nh1 arg 144 31.418 -22.883 49.979 -0.450 1.830
+ 1351 hh11 arg 144 31.042 -22.117 50.500 0.350 0.600
+ 1352 hh12 arg 144 30.926 -23.752 49.950 0.350 0.600
+ 1353 nh2 arg 144 33.194 -21.568 49.369 -0.450 1.830
+ 1354 hh21 arg 144 34.058 -21.449 48.879 0.350 0.600
+ 1355 hh22 arg 144 32.805 -20.803 49.883 0.350 0.600
+ 1356 c arg 144 30.428 -26.260 44.768 0.600 1.870
+ 1357 o arg 144 30.922 -27.378 44.698 -0.550 1.550 1.000
+ 1358 n phe 145 29.106 -26.002 44.719 -0.400 1.830
+ 1359 h phe 145 28.762 -25.066 44.817 0.250 0.800
+ 1360 ca phe 145 28.174 -27.110 44.521 0.100 2.265
+ 1361 cb phe 145 26.735 -26.586 44.625 0.000 2.235
+ 1362 cg phe 145 25.723 -27.710 44.575 0.000 2.040
+ 1363 cd1 phe 145 25.648 -28.634 45.641 0.000 1.990
+ 1364 cd2 phe 145 24.867 -27.810 43.457 0.000 1.990
+ 1365 ce1 phe 145 24.695 -29.669 45.592 0.000 1.990
+ 1366 ce2 phe 145 23.912 -28.843 43.406 0.000 1.990
+ 1367 cz phe 145 23.834 -29.756 44.478 0.000 1.990
+ 1368 c phe 145 28.411 -27.864 43.221 0.600 1.870
+ 1369 o phe 145 28.505 -29.084 43.198 -0.550 1.550 0.000
+ 1370 n tyr 146 28.540 -27.060 42.145 -0.400 1.830
+ 1371 h tyr 146 28.517 -26.066 42.257 0.250 0.800
+ 1372 ca tyr 146 28.765 -27.677 40.838 0.100 2.265
+ 1373 cb tyr 146 28.434 -26.684 39.711 0.000 2.235
+ 1374 cg tyr 146 26.960 -26.310 39.667 0.000 2.040
+ 1375 cd1 tyr 146 25.979 -27.246 40.061 0.000 1.990
+ 1376 ce1 tyr 146 24.623 -26.897 39.993 0.000 1.990
+ 1377 cd2 tyr 146 26.604 -25.025 39.203 0.000 1.990
+ 1378 ce2 tyr 146 25.245 -24.675 39.128 0.000 1.990
+ 1379 cz tyr 146 24.270 -25.616 39.528 0.250 2.040
+ 1380 oh tyr 146 22.934 -25.274 39.462 -0.650 1.550
+ 1381 hh tyr 146 22.402 -26.001 39.764 0.400 0.760
+ 1382 c tyr 146 30.144 -28.284 40.642 0.600 1.870
+ 1383 o tyr 146 30.304 -29.316 40.001 -0.550 1.550 0.000
+ 1384 n ala 147 31.137 -27.595 41.243 -0.400 1.830
+ 1385 h ala 147 30.923 -26.783 41.785 0.250 0.800
+ 1386 ca ala 147 32.521 -28.056 41.118 0.100 2.265
+ 1387 cb ala 147 33.503 -27.019 41.667 0.000 2.165
+ 1388 c ala 147 32.790 -29.373 41.816 0.600 1.870
+ 1389 o ala 147 33.477 -30.239 41.292 -0.550 1.550 0.000
+ 1390 n ala 148 32.178 -29.496 43.013 -0.400 1.830
+ 1391 h ala 148 31.656 -28.728 43.383 0.250 0.800
+ 1392 ca ala 148 32.277 -30.751 43.761 0.100 2.265
+ 1393 cb ala 148 31.577 -30.622 45.111 0.000 2.165
+ 1394 c ala 148 31.715 -31.965 43.042 0.600 1.870
+ 1395 o ala 148 32.233 -33.071 43.149 -0.550 1.550 0.000
+ 1396 n gln 149 30.644 -31.690 42.267 -0.400 1.830
+ 1397 h gln 149 30.283 -30.757 42.243 0.250 0.800
+ 1398 ca gln 149 30.073 -32.757 41.441 0.100 2.265
+ 1399 cb gln 149 28.719 -32.343 40.866 0.000 2.235
+ 1400 cg gln 149 27.733 -31.880 41.935 0.000 2.235
+ 1401 cd gln 149 26.399 -31.557 41.307 0.550 1.870
+ 1402 oe1 gln 149 25.959 -30.414 41.237 -0.550 1.550
+ 1403 ne2 gln 149 25.761 -32.647 40.859 -0.600 1.830
+ 1404 he21 gln 149 26.180 -33.554 40.913 0.300 0.800
+ 1405 he22 gln 149 24.850 -32.572 40.462 0.300 0.800
+ 1406 c gln 149 30.983 -33.232 40.321 0.600 1.870
+ 1407 o gln 149 30.980 -34.395 39.942 -0.550 1.550 0.000
+ 1408 n ile 150 31.784 -32.264 39.829 -0.400 1.830
+ 1409 h ile 150 31.745 -31.334 40.200 0.250 0.800
+ 1410 ca ile 150 32.764 -32.587 38.790 0.100 2.265
+ 1411 cb ile 150 33.120 -31.315 38.001 0.000 2.265
+ 1412 cg2 ile 150 34.121 -31.583 36.872 0.000 2.165
+ 1413 cg1 ile 150 31.855 -30.701 37.401 0.000 2.235
+ 1414 cd1 ile 150 31.204 -31.610 36.355 0.000 2.165
+ 1415 c ile 150 34.004 -33.302 39.310 0.600 1.870
+ 1416 o ile 150 34.617 -34.097 38.608 -0.550 1.550 0.000
+ 1417 n val 151 34.329 -33.017 40.592 -0.400 1.830
+ 1418 h val 151 33.786 -32.356 41.112 0.250 0.800
+ 1419 ca val 151 35.430 -33.758 41.217 0.100 2.265
+ 1420 cb val 151 35.823 -33.137 42.568 0.000 2.265
+ 1421 cg1 val 151 37.045 -33.828 43.177 0.000 2.165
+ 1422 cg2 val 151 36.088 -31.637 42.450 0.000 2.165
+ 1423 c val 151 35.109 -35.237 41.377 0.600 1.870
+ 1424 o val 151 35.937 -36.106 41.136 -0.550 1.550 0.000
+ 1425 n leu 152 33.832 -35.460 41.753 -0.400 1.830
+ 1426 h leu 152 33.235 -34.677 41.936 0.250 0.800
+ 1427 ca leu 152 33.324 -36.827 41.876 0.100 2.265
+ 1428 cb leu 152 32.004 -36.829 42.649 0.000 2.235
+ 1429 cg leu 152 32.145 -36.278 44.069 0.000 2.265
+ 1430 cd1 leu 152 30.787 -36.147 44.759 0.000 2.165
+ 1431 cd2 leu 152 33.142 -37.082 44.908 0.000 2.165
+ 1432 c leu 152 33.169 -37.579 40.565 0.600 1.870
+ 1433 o leu 152 33.483 -38.760 40.464 -0.550 1.550 0.000
+ 1434 n thr 153 32.695 -36.826 39.552 -0.400 1.830
+ 1435 h thr 153 32.450 -35.869 39.710 0.250 0.800
+ 1436 ca thr 153 32.548 -37.412 38.220 0.100 2.265
+ 1437 cb thr 153 31.740 -36.459 37.326 0.250 2.265
+ 1438 og1 thr 153 30.454 -36.235 37.910 -0.650 1.550
+ 1439 hg1 thr 153 30.020 -35.585 37.373 0.400 0.760
+ 1440 cg2 thr 153 31.577 -36.952 35.887 0.000 2.165
+ 1441 c thr 153 33.871 -37.810 37.583 0.600 1.870
+ 1442 o thr 153 34.000 -38.877 37.002 -0.550 1.550 0.000
+ 1443 n phe 154 34.861 -36.913 37.757 -0.400 1.830
+ 1444 h phe 154 34.693 -36.073 38.274 0.250 0.800
+ 1445 ca phe 154 36.198 -37.226 37.249 0.100 2.265
+ 1446 cb phe 154 37.013 -35.952 36.980 0.000 2.235
+ 1447 cg phe 154 36.477 -35.078 35.857 0.000 2.040
+ 1448 cd1 phe 154 35.524 -35.556 34.926 0.000 1.990
+ 1449 cd2 phe 154 36.978 -33.761 35.754 0.000 1.990
+ 1450 ce1 phe 154 35.074 -34.718 33.887 0.000 1.990
+ 1451 ce2 phe 154 36.535 -32.920 34.713 0.000 1.990
+ 1452 cz phe 154 35.587 -33.408 33.790 0.000 1.990
+ 1453 c phe 154 37.003 -38.183 38.117 0.600 1.870
+ 1454 o phe 154 37.969 -38.781 37.664 -0.550 1.550 0.000
+ 1455 n glu 155 36.547 -38.343 39.377 -0.400 1.830
+ 1456 h glu 155 35.768 -37.807 39.706 0.250 0.800
+ 1457 ca glu 155 37.133 -39.401 40.207 0.100 2.265
+ 1458 cb glu 155 36.755 -39.175 41.679 0.000 2.235
+ 1459 cg glu 155 37.416 -40.129 42.681 0.000 2.235
+ 1460 cd glu 155 37.131 -39.687 44.107 0.140 1.870
+ 1461 oe1 glu 155 38.070 -39.289 44.791 -0.570 1.660
+ 1462 oe2 glu 155 35.979 -39.737 44.538 -0.570 1.660
+ 1463 c glu 155 36.733 -40.785 39.709 0.600 1.870
+ 1464 o glu 155 37.532 -41.711 39.615 -0.550 1.550 -1.000
+ 1465 n tyr 156 35.441 -40.829 39.325 -0.400 1.830
+ 1466 h tyr 156 34.859 -40.027 39.460 0.250 0.800
+ 1467 ca tyr 156 34.883 -41.993 38.645 0.100 2.265
+ 1468 cb tyr 156 33.364 -41.792 38.541 0.000 2.235
+ 1469 cg tyr 156 32.675 -42.960 37.878 0.000 2.040
+ 1470 cd1 tyr 156 32.210 -42.807 36.555 0.000 1.990
+ 1471 ce1 tyr 156 31.593 -43.896 35.924 0.000 1.990
+ 1472 cd2 tyr 156 32.520 -44.164 38.593 0.000 1.990
+ 1473 ce2 tyr 156 31.902 -45.252 37.960 0.000 1.990
+ 1474 cz tyr 156 31.467 -45.110 36.628 0.250 2.040
+ 1475 oh tyr 156 30.918 -46.199 35.988 -0.650 1.550
+ 1476 hh tyr 156 30.920 -46.044 35.052 0.400 0.760
+ 1477 c tyr 156 35.527 -42.281 37.294 0.600 1.870
+ 1478 o tyr 156 35.929 -43.401 37.006 -0.550 1.550 0.000
+ 1479 n leu 157 35.616 -41.209 36.478 -0.400 1.830
+ 1480 h leu 157 35.328 -40.311 36.809 0.250 0.800
+ 1481 ca leu 157 36.150 -41.390 35.126 0.100 2.265
+ 1482 cb leu 157 35.944 -40.144 34.256 0.000 2.235
+ 1483 cg leu 157 34.480 -39.776 33.987 0.000 2.265
+ 1484 cd1 leu 157 34.369 -38.537 33.096 0.000 2.165
+ 1485 cd2 leu 157 33.675 -40.943 33.412 0.000 2.165
+ 1486 c leu 157 37.608 -41.803 35.078 0.600 1.870
+ 1487 o leu 157 37.995 -42.669 34.307 -0.550 1.550 0.000
+ 1488 n his 158 38.404 -41.159 35.951 -0.400 1.830
+ 1489 h his 158 38.017 -40.512 36.610 0.250 0.800
+ 1490 ca his 158 39.842 -41.431 35.892 0.100 2.265
+ 1491 cb his 158 40.631 -40.291 36.541 0.000 2.235
+ 1492 cg his 158 40.391 -38.972 35.829 0.100 2.040
+ 1493 nd1 his 158 39.746 -38.830 34.651 -0.400 1.720
+ 1494 hd1 his 158 39.361 -39.539 34.093 0.300 0.800
+ 1495 cd2 his 158 40.782 -37.708 36.274 0.100 2.100
+ 1496 ne2 his 158 40.363 -36.802 35.360 -0.400 1.720
+ 1497 ce1 his 158 39.726 -37.493 34.359 0.300 2.100
+ 1498 c his 158 40.273 -42.781 36.443 0.600 1.870
+ 1499 o his 158 41.282 -43.342 36.031 -0.550 1.550 0.000
+ 1500 n ser 159 39.433 -43.299 37.362 -0.400 1.830
+ 1501 h ser 159 38.642 -42.769 37.669 0.250 0.800
+ 1502 ca ser 159 39.616 -44.686 37.800 0.100 2.265
+ 1503 cb ser 159 38.714 -44.969 39.000 0.250 2.235
+ 1504 og ser 159 38.955 -46.289 39.495 -0.650 1.550
+ 1505 hg ser 159 38.200 -46.522 40.019 0.400 0.760
+ 1506 c ser 159 39.364 -45.701 36.694 0.600 1.870
+ 1507 o ser 159 40.018 -46.731 36.589 -0.550 1.550 0.000
+ 1508 n leu 160 38.389 -45.315 35.851 -0.400 1.830
+ 1509 h leu 160 37.928 -44.443 36.013 0.250 0.800
+ 1510 ca leu 160 38.024 -46.114 34.682 0.100 2.265
+ 1511 cb leu 160 36.550 -45.870 34.355 0.000 2.235
+ 1512 cg leu 160 35.491 -46.656 35.136 0.000 2.265
+ 1513 cd1 leu 160 35.623 -46.628 36.662 0.000 2.165
+ 1514 cd2 leu 160 34.112 -46.176 34.699 0.000 2.165
+ 1515 c leu 160 38.865 -45.831 33.444 0.600 1.870
+ 1516 o leu 160 38.464 -46.145 32.331 -0.550 1.550 0.000
+ 1517 n asp 161 40.042 -45.206 33.693 -0.400 1.830
+ 1518 h asp 161 40.295 -45.010 34.639 0.250 0.800
+ 1519 ca asp 161 41.015 -44.866 32.646 0.100 2.265
+ 1520 cb asp 161 41.735 -46.125 32.124 0.000 2.235
+ 1521 cg asp 161 42.319 -46.927 33.277 0.140 1.870
+ 1522 od1 asp 161 43.301 -46.485 33.871 -0.570 1.660
+ 1523 od2 asp 161 41.784 -47.993 33.579 -0.570 1.660
+ 1524 c asp 161 40.497 -43.982 31.514 0.600 1.870
+ 1525 o asp 161 40.971 -44.014 30.384 -0.550 1.550 -1.000
+ 1526 n leu 162 39.476 -43.189 31.889 -0.400 1.830
+ 1527 h leu 162 39.183 -43.199 32.843 0.250 0.800
+ 1528 ca leu 162 38.828 -42.296 30.933 0.100 2.265
+ 1529 cb leu 162 37.312 -42.317 31.137 0.000 2.235
+ 1530 cg leu 162 36.634 -43.612 30.693 0.000 2.265
+ 1531 cd1 leu 162 35.311 -43.847 31.421 0.000 2.165
+ 1532 cd2 leu 162 36.431 -43.643 29.179 0.000 2.165
+ 1533 c leu 162 39.323 -40.872 31.036 0.600 1.870
+ 1534 o leu 162 39.506 -40.316 32.113 -0.550 1.550 0.000
+ 1535 n ile 163 39.502 -40.312 29.830 -0.400 1.830
+ 1536 h ile 163 39.372 -40.862 29.005 0.250 0.800
+ 1537 ca ile 163 39.752 -38.879 29.733 0.100 2.265
+ 1538 cb ile 163 41.119 -38.631 29.053 0.000 2.265
+ 1539 cg2 ile 163 41.111 -39.016 27.562 0.000 2.165
+ 1540 cg1 ile 163 41.607 -37.194 29.252 0.000 2.235
+ 1541 cd1 ile 163 43.002 -36.949 28.680 0.000 2.165
+ 1542 c ile 163 38.584 -38.203 29.030 0.600 1.870
+ 1543 o ile 163 38.023 -38.729 28.076 -0.550 1.550 0.000
+ 1544 n tyr 164 38.203 -37.038 29.580 -0.400 1.830
+ 1545 h tyr 164 38.730 -36.602 30.313 0.250 0.800
+ 1546 ca tyr 164 36.953 -36.467 29.084 0.100 2.265
+ 1547 cb tyr 164 36.145 -35.931 30.280 0.000 2.235
+ 1548 cg tyr 164 34.822 -35.325 29.873 0.000 2.040
+ 1549 cd1 tyr 164 34.574 -33.996 30.261 0.000 1.990
+ 1550 ce1 tyr 164 33.376 -33.388 29.870 0.000 1.990
+ 1551 cd2 tyr 164 33.886 -36.075 29.125 0.000 1.990
+ 1552 ce2 tyr 164 32.689 -35.459 28.721 0.000 1.990
+ 1553 cz tyr 164 32.461 -34.116 29.087 0.250 2.040
+ 1554 oh tyr 164 31.314 -33.481 28.667 -0.650 1.550
+ 1555 hh tyr 164 31.378 -32.558 28.878 0.400 0.760
+ 1556 c tyr 164 37.121 -35.470 27.943 0.600 1.870
+ 1557 o tyr 164 36.419 -35.538 26.941 -0.550 1.550 0.000
+ 1558 n arg 165 38.104 -34.559 28.135 -0.400 1.830
+ 1559 h arg 165 38.598 -34.579 29.006 0.250 0.800
+ 1560 ca arg 165 38.512 -33.602 27.089 0.100 2.265
+ 1561 cb arg 165 39.141 -34.299 25.870 0.000 2.235
+ 1562 cg arg 165 40.307 -35.230 26.200 0.000 2.235
+ 1563 cd arg 165 40.971 -35.817 24.953 0.100 2.235
+ 1564 ne arg 165 40.044 -36.617 24.152 -0.400 1.830
+ 1565 he arg 165 39.098 -36.749 24.453 0.300 0.800
+ 1566 cz arg 165 40.450 -37.182 22.994 0.500 1.870
+ 1567 nh1 arg 165 41.699 -37.057 22.557 -0.450 1.830
+ 1568 hh11 arg 165 41.965 -37.490 21.694 0.350 0.600
+ 1569 hh12 arg 165 42.381 -36.540 23.081 0.350 0.600
+ 1570 nh2 arg 165 39.588 -37.887 22.266 -0.450 1.830
+ 1571 hh21 arg 165 38.641 -37.981 22.579 0.350 0.600
+ 1572 hh22 arg 165 39.880 -38.322 21.413 0.350 0.600
+ 1573 c arg 165 37.499 -32.571 26.595 0.600 1.870
+ 1574 o arg 165 37.785 -31.814 25.673 -0.550 1.550 1.000
+ 1575 n asp 166 36.307 -32.577 27.231 -0.400 1.830
+ 1576 h asp 166 36.131 -33.235 27.963 0.250 0.800
+ 1577 ca asp 166 35.243 -31.713 26.716 0.100 2.265
+ 1578 cb asp 166 34.371 -32.487 25.714 0.000 2.235
+ 1579 cg asp 166 33.743 -31.571 24.668 0.140 1.870
+ 1580 od1 asp 166 34.251 -30.473 24.440 -0.570 1.660
+ 1581 od2 asp 166 32.744 -31.971 24.075 -0.570 1.660
+ 1582 c asp 166 34.408 -31.054 27.798 0.600 1.870
+ 1583 o asp 166 33.182 -31.044 27.777 -0.550 1.550 -1.000
+ 1584 n leu 167 35.154 -30.505 28.773 -0.400 1.830
+ 1585 h leu 167 36.152 -30.499 28.702 0.250 0.800
+ 1586 ca leu 167 34.454 -29.820 29.855 0.100 2.265
+ 1587 cb leu 167 35.184 -30.036 31.185 0.000 2.235
+ 1588 cg leu 167 34.423 -29.523 32.414 0.000 2.265
+ 1589 cd1 leu 167 33.099 -30.261 32.621 0.000 2.165
+ 1590 cd2 leu 167 35.290 -29.550 33.671 0.000 2.165
+ 1591 c leu 167 34.272 -28.349 29.554 0.600 1.870
+ 1592 o leu 167 35.227 -27.613 29.348 -0.550 1.550 0.000
+ 1593 n lys 168 32.976 -27.982 29.532 -0.400 1.830
+ 1594 h lys 168 32.281 -28.687 29.666 0.250 0.800
+ 1595 ca lys 168 32.542 -26.607 29.283 0.100 2.265
+ 1596 cb lys 168 32.770 -26.250 27.800 0.000 2.235
+ 1597 cg lys 168 32.207 -27.209 26.749 0.000 2.235
+ 1598 cd lys 168 32.662 -26.765 25.359 0.000 2.235
+ 1599 ce lys 168 32.147 -27.638 24.215 0.250 2.235
+ 1600 nz lys 168 32.581 -27.045 22.943 -0.300 1.650
+ 1601 hz1 lys 168 33.609 -26.877 22.968 0.350 0.600
+ 1602 hz2 lys 168 32.089 -26.138 22.811 0.350 0.600
+ 1603 hz3 lys 168 32.342 -27.683 22.158 0.350 0.600
+ 1604 c lys 168 31.093 -26.449 29.738 0.600 1.870
+ 1605 o lys 168 30.386 -27.442 29.860 -0.550 1.550 1.000
+ 1606 n pro 169 30.661 -25.185 30.020 -0.250 1.830
+ 1607 cd pro 169 31.449 -23.954 30.013 0.100 2.235
+ 1608 ca pro 169 29.272 -24.937 30.451 0.100 2.265
+ 1609 cb pro 169 29.200 -23.409 30.508 0.000 2.235
+ 1610 cg pro 169 30.625 -22.975 30.831 0.000 2.235
+ 1611 c pro 169 28.177 -25.549 29.587 0.600 1.870
+ 1612 o pro 169 27.112 -25.927 30.064 -0.550 1.550 0.000
+ 1613 n glu 170 28.515 -25.642 28.288 -0.400 1.830
+ 1614 h glu 170 29.409 -25.310 27.981 0.250 0.800
+ 1615 ca glu 170 27.585 -26.236 27.329 0.100 2.265
+ 1616 cb glu 170 27.997 -25.933 25.886 0.000 2.235
+ 1617 cg glu 170 28.238 -24.454 25.564 0.000 2.235
+ 1618 cd glu 170 29.712 -24.117 25.706 0.140 1.870
+ 1619 oe1 glu 170 30.114 -23.649 26.769 -0.570 1.660
+ 1620 oe2 glu 170 30.450 -24.316 24.742 -0.570 1.660
+ 1621 c glu 170 27.377 -27.735 27.473 0.600 1.870
+ 1622 o glu 170 26.310 -28.267 27.197 -0.550 1.550 -1.000
+ 1623 n asn 171 28.452 -28.398 27.936 -0.400 1.830
+ 1624 h asn 171 29.292 -27.903 28.159 0.250 0.800
+ 1625 ca asn 171 28.343 -29.836 28.189 0.100 2.265
+ 1626 cb asn 171 29.704 -30.509 28.002 0.000 2.235
+ 1627 cg asn 171 30.041 -30.621 26.525 0.550 1.870
+ 1628 od1 asn 171 29.957 -29.667 25.757 -0.550 1.550
+ 1629 nd2 asn 171 30.429 -31.855 26.167 -0.600 1.830
+ 1630 hd21 asn 171 30.435 -32.592 26.846 0.300 0.800
+ 1631 hd22 asn 171 30.732 -32.048 25.232 0.300 0.800
+ 1632 c asn 171 27.759 -30.200 29.548 0.600 1.870
+ 1633 o asn 171 27.724 -31.355 29.950 -0.550 1.550 0.000
+ 1634 n leu 172 27.302 -29.144 30.243 -0.400 1.830
+ 1635 h leu 172 27.337 -28.221 29.860 0.250 0.800
+ 1636 ca leu 172 26.707 -29.372 31.553 0.100 2.265
+ 1637 cb leu 172 27.437 -28.501 32.574 0.000 2.235
+ 1638 cg leu 172 28.867 -29.005 32.785 0.000 2.265
+ 1639 cd1 leu 172 29.774 -27.970 33.449 0.000 2.165
+ 1640 cd2 leu 172 28.859 -30.330 33.543 0.000 2.165
+ 1641 c leu 172 25.215 -29.127 31.535 0.600 1.870
+ 1642 o leu 172 24.738 -28.149 30.976 -0.550 1.550 0.000
+ 1643 n leu 173 24.500 -30.085 32.150 -0.400 1.830
+ 1644 h leu 173 24.961 -30.858 32.586 0.250 0.800
+ 1645 ca leu 173 23.040 -30.004 32.129 0.100 2.265
+ 1646 cb leu 173 22.440 -31.141 31.305 0.000 2.235
+ 1647 cg leu 173 22.829 -31.162 29.827 0.000 2.265
+ 1648 cd1 leu 173 22.529 -32.524 29.210 0.000 2.165
+ 1649 cd2 leu 173 22.165 -30.040 29.029 0.000 2.165
+ 1650 c leu 173 22.461 -30.054 33.523 0.600 1.870
+ 1651 o leu 173 22.604 -31.036 34.237 -0.550 1.550 0.000
+ 1652 n ile 174 21.799 -28.947 33.886 -0.400 1.830
+ 1653 h ile 174 21.648 -28.213 33.224 0.250 0.800
+ 1654 ca ile 174 21.242 -28.904 35.237 0.100 2.265
+ 1655 cb ile 174 21.176 -27.453 35.735 0.000 2.265
+ 1656 cg2 ile 174 20.685 -27.388 37.186 0.000 2.165
+ 1657 cg1 ile 174 22.569 -26.828 35.621 0.000 2.235
+ 1658 cd1 ile 174 22.631 -25.387 36.124 0.000 2.165
+ 1659 c ile 174 19.895 -29.599 35.327 0.600 1.870
+ 1660 o ile 174 18.910 -29.180 34.734 -0.550 1.550 0.000
+ 1661 n asp 175 19.910 -30.701 36.098 -0.400 1.830
+ 1662 h asp 175 20.738 -30.965 36.594 0.250 0.800
+ 1663 ca asp 175 18.671 -31.463 36.233 0.100 2.265
+ 1664 cb asp 175 18.966 -32.915 36.653 0.000 2.235
+ 1665 cg asp 175 19.729 -32.997 37.964 0.140 1.870
+ 1666 od1 asp 175 19.154 -32.677 39.002 -0.570 1.660
+ 1667 od2 asp 175 20.896 -33.390 37.931 -0.570 1.660
+ 1668 c asp 175 17.618 -30.796 37.099 0.600 1.870
+ 1669 o asp 175 17.814 -29.719 37.649 -0.550 1.550 -1.000
+ 1670 n gln 176 16.471 -31.500 37.173 -0.400 1.830
+ 1671 h gln 176 16.403 -32.389 36.721 0.250 0.800
+ 1672 ca gln 176 15.293 -30.942 37.839 0.100 2.265
+ 1673 cb gln 176 14.032 -31.770 37.539 0.000 2.235
+ 1674 cg gln 176 13.584 -31.827 36.070 0.000 2.235
+ 1675 cd gln 176 14.471 -32.744 35.251 0.550 1.870
+ 1676 oe1 gln 176 15.292 -32.311 34.452 -0.550 1.550
+ 1677 ne2 gln 176 14.256 -34.049 35.493 -0.600 1.830
+ 1678 he21 gln 176 13.575 -34.345 36.165 0.300 0.800
+ 1679 he22 gln 176 14.775 -34.746 35.001 0.300 0.800
+ 1680 c gln 176 15.403 -30.721 39.339 0.600 1.870
+ 1681 o gln 176 14.552 -30.082 39.943 -0.550 1.550 0.000
+ 1682 n gln 177 16.486 -31.281 39.919 -0.400 1.830
+ 1683 h gln 177 17.155 -31.808 39.390 0.250 0.800
+ 1684 ca gln 177 16.686 -31.035 41.346 0.100 2.265
+ 1685 cb gln 177 16.842 -32.351 42.110 0.000 2.235
+ 1686 cg gln 177 15.788 -33.399 41.728 0.000 2.235
+ 1687 cd gln 177 15.840 -34.616 42.639 0.550 1.870
+ 1688 oe1 gln 177 14.813 -35.151 43.039 -0.550 1.550
+ 1689 ne2 gln 177 17.078 -35.041 42.956 -0.600 1.830
+ 1690 he21 gln 177 17.172 -35.839 43.551 0.300 0.800
+ 1691 he22 gln 177 17.906 -34.591 42.623 0.300 0.800
+ 1692 c gln 177 17.829 -30.086 41.677 0.600 1.870
+ 1693 o gln 177 18.220 -29.945 42.829 -0.550 1.550 0.000
+ 1694 n gly 178 18.341 -29.444 40.606 -0.400 1.830
+ 1695 h gly 178 18.001 -29.660 39.692 0.250 0.800
+ 1696 ca gly 178 19.403 -28.457 40.796 0.100 2.235
+ 1697 c gly 178 20.833 -28.968 40.697 0.600 1.870
+ 1698 o gly 178 21.789 -28.205 40.780 -0.550 1.550 0.000
+ 1699 n tyr 179 20.932 -30.299 40.515 -0.400 1.830
+ 1700 h tyr 179 20.098 -30.837 40.386 0.250 0.800
+ 1701 ca tyr 179 22.244 -30.923 40.328 0.100 2.265
+ 1702 cb tyr 179 22.199 -32.382 40.807 0.000 2.235
+ 1703 cg tyr 179 22.183 -32.495 42.315 0.000 2.040
+ 1704 cd1 tyr 179 21.006 -32.201 43.035 0.000 1.990
+ 1705 ce1 tyr 179 21.016 -32.311 44.435 0.000 1.990
+ 1706 cd2 tyr 179 23.364 -32.912 42.964 0.000 1.990
+ 1707 ce2 tyr 179 23.375 -33.030 44.363 0.000 1.990
+ 1708 cz tyr 179 22.204 -32.714 45.079 0.250 2.040
+ 1709 oh tyr 179 22.228 -32.804 46.454 -0.650 1.550
+ 1710 hh tyr 179 21.460 -32.374 46.812 0.400 0.760
+ 1711 c tyr 179 22.669 -30.844 38.871 0.600 1.870
+ 1712 o tyr 179 22.001 -30.215 38.062 -0.550 1.550 0.000
+ 1713 n ile 180 23.803 -31.502 38.561 -0.400 1.830
+ 1714 h ile 180 24.334 -31.987 39.248 0.250 0.800
+ 1715 ca ile 180 24.228 -31.512 37.163 0.100 2.265
+ 1716 cb ile 180 25.500 -30.679 36.931 0.000 2.265
+ 1717 cg2 ile 180 25.209 -29.207 37.220 0.000 2.165
+ 1718 cg1 ile 180 26.696 -31.190 37.738 0.000 2.235
+ 1719 cd1 ile 180 27.947 -30.337 37.559 0.000 2.165
+ 1720 c ile 180 24.377 -32.904 36.578 0.600 1.870
+ 1721 o ile 180 24.353 -33.917 37.270 -0.550 1.550 0.000
+ 1722 n gln 181 24.508 -32.865 35.240 -0.400 1.830
+ 1723 h gln 181 24.531 -31.967 34.801 0.250 0.800
+ 1724 ca gln 181 24.432 -34.061 34.411 0.100 2.265
+ 1725 cb gln 181 22.960 -34.333 34.065 0.000 2.235
+ 1726 cg gln 181 22.602 -35.771 33.676 0.000 2.235
+ 1727 cd gln 181 22.591 -36.674 34.894 0.550 1.870
+ 1728 oe1 gln 181 23.392 -36.549 35.811 -0.550 1.550
+ 1729 ne2 gln 181 21.632 -37.612 34.861 -0.600 1.830
+ 1730 he21 gln 181 21.607 -38.283 35.602 0.300 0.800
+ 1731 he22 gln 181 20.957 -37.655 34.122 0.300 0.800
+ 1732 c gln 181 25.259 -33.855 33.157 0.600 1.870
+ 1733 o gln 181 24.924 -33.057 32.291 -0.550 1.550 0.000
+ 1734 n val 182 26.386 -34.585 33.124 -0.400 1.830
+ 1735 h val 182 26.552 -35.293 33.808 0.250 0.800
+ 1736 ca val 182 27.360 -34.312 32.069 0.100 2.265
+ 1737 cb val 182 28.792 -34.564 32.572 0.000 2.265
+ 1738 cg1 val 182 29.834 -34.012 31.594 0.000 2.165
+ 1739 cg2 val 182 29.012 -34.002 33.979 0.000 2.165
+ 1740 c val 182 27.081 -35.085 30.791 0.600 1.870
+ 1741 o val 182 26.882 -36.295 30.795 -0.550 1.550 0.000
+ 1742 n thr 183 27.057 -34.302 29.697 -0.400 1.830
+ 1743 h thr 183 27.274 -33.328 29.773 0.250 0.800
+ 1744 ca thr 183 26.683 -34.890 28.416 0.100 2.265
+ 1745 cb thr 183 25.442 -34.164 27.876 0.250 2.265
+ 1746 og1 thr 183 24.820 -34.920 26.831 -0.650 1.550
+ 1747 hg1 thr 183 24.130 -34.376 26.476 0.400 0.760
+ 1748 cg2 thr 183 25.745 -32.733 27.416 0.000 2.165
+ 1749 c thr 183 27.804 -34.907 27.392 0.600 1.870
+ 1750 o thr 183 28.842 -34.278 27.562 -0.550 1.550 0.000
+ 1751 n asp 184 27.508 -35.664 26.311 -0.400 1.830
+ 1752 h asp 184 26.610 -36.106 26.294 0.250 0.800
+ 1753 ca asp 184 28.369 -35.752 25.132 0.100 2.265
+ 1754 cb asp 184 28.450 -34.407 24.404 0.000 2.235
+ 1755 cg asp 184 28.213 -34.592 22.922 0.140 1.870
+ 1756 od1 asp 184 29.076 -35.137 22.237 -0.570 1.660
+ 1757 od2 asp 184 27.154 -34.179 22.457 -0.570 1.660
+ 1758 c asp 184 29.743 -36.340 25.366 0.600 1.870
+ 1759 o asp 184 30.695 -35.664 25.736 -0.550 1.550 -1.000
+ 1760 n phe 185 29.785 -37.658 25.119 -0.400 1.830
+ 1761 h phe 185 28.972 -38.112 24.750 0.250 0.800
+ 1762 ca phe 185 31.052 -38.369 25.270 0.100 2.265
+ 1763 cb phe 185 30.830 -39.682 26.023 0.000 2.235
+ 1764 cg phe 185 30.681 -39.404 27.500 0.000 2.040
+ 1765 cd1 phe 185 29.409 -39.113 28.039 0.000 1.990
+ 1766 cd2 phe 185 31.832 -39.442 28.318 0.000 1.990
+ 1767 ce1 phe 185 29.286 -38.853 29.418 0.000 1.990
+ 1768 ce2 phe 185 31.711 -39.185 29.697 0.000 1.990
+ 1769 cz phe 185 30.439 -38.891 30.230 0.000 1.990
+ 1770 c phe 185 31.806 -38.615 23.975 0.600 1.870
+ 1771 o phe 185 32.727 -39.421 23.921 -0.550 1.550 0.000
+ 1772 n gly 186 31.382 -37.869 22.933 -0.400 1.830
+ 1773 h gly 186 30.594 -37.260 23.028 0.250 0.800
+ 1774 ca gly 186 32.043 -37.999 21.634 0.100 2.235
+ 1775 c gly 186 33.520 -37.651 21.642 0.600 1.870
+ 1776 o gly 186 34.348 -38.345 21.068 -0.550 1.550 0.000
+ 1777 n phe 187 33.812 -36.543 22.351 -0.400 1.830
+ 1778 h phe 187 33.085 -36.027 22.804 0.250 0.800
+ 1779 ca phe 187 35.213 -36.135 22.469 0.100 2.265
+ 1780 cb phe 187 35.316 -34.636 22.779 0.000 2.235
+ 1781 cg phe 187 35.111 -33.752 21.561 0.000 2.040
+ 1782 cd1 phe 187 34.156 -34.071 20.566 0.000 1.990
+ 1783 cd2 phe 187 35.896 -32.583 21.456 0.000 1.990
+ 1784 ce1 phe 187 33.988 -33.220 19.458 0.000 1.990
+ 1785 ce2 phe 187 35.730 -31.726 20.349 0.000 1.990
+ 1786 cz phe 187 34.779 -32.056 19.359 0.000 1.990
+ 1787 c phe 187 36.031 -36.925 23.477 0.600 1.870
+ 1788 o phe 187 37.251 -36.832 23.502 -0.550 1.550 0.000
+ 1789 n ala 188 35.315 -37.721 24.299 -0.400 1.830
+ 1790 h ala 188 34.324 -37.807 24.195 0.250 0.800
+ 1791 ca ala 188 36.030 -38.548 25.270 0.100 2.265
+ 1792 cb ala 188 35.085 -38.994 26.387 0.000 2.165
+ 1793 c ala 188 36.699 -39.767 24.656 0.600 1.870
+ 1794 o ala 188 36.398 -40.177 23.540 -0.550 1.550 0.000
+ 1795 n lys 189 37.643 -40.314 25.452 -0.400 1.830
+ 1796 h lys 189 37.854 -39.894 26.335 0.250 0.800
+ 1797 ca lys 189 38.422 -41.461 24.985 0.100 2.265
+ 1798 cb lys 189 39.599 -40.964 24.130 0.000 2.235
+ 1799 cg lys 189 40.311 -42.050 23.318 0.000 2.235
+ 1800 cd lys 189 41.496 -41.514 22.516 0.000 2.235
+ 1801 ce lys 189 42.250 -42.626 21.784 0.250 2.235
+ 1802 nz lys 189 43.446 -42.068 21.142 -0.300 1.650
+ 1803 hz1 lys 189 44.049 -42.840 20.794 0.350 0.600
+ 1804 hz2 lys 189 43.985 -41.497 21.828 0.350 0.600
+ 1805 hz3 lys 189 43.164 -41.465 20.339 0.350 0.600
+ 1806 c lys 189 38.918 -42.298 26.155 0.600 1.870
+ 1807 o lys 189 39.168 -41.778 27.234 -0.550 1.550 1.000
+ 1808 n arg 190 39.058 -43.615 25.903 -0.400 1.830
+ 1809 h arg 190 38.845 -43.996 25.003 0.250 0.800
+ 1810 ca arg 190 39.672 -44.418 26.960 0.100 2.265
+ 1811 cb arg 190 38.861 -45.680 27.268 0.000 2.235
+ 1812 cg arg 190 39.290 -46.262 28.620 0.000 2.235
+ 1813 cd arg 190 38.643 -47.593 28.980 0.100 2.235
+ 1814 ne arg 190 39.118 -48.039 30.287 -0.400 1.830
+ 1815 he arg 190 39.289 -47.363 31.005 0.300 0.800
+ 1816 cz arg 190 39.296 -49.345 30.571 0.500 1.870
+ 1817 nh1 arg 190 39.031 -50.288 29.669 -0.450 1.830
+ 1818 hh11 arg 190 38.654 -50.044 28.774 0.350 0.600
+ 1819 hh12 arg 190 39.207 -51.249 29.884 0.350 0.600
+ 1820 nh2 arg 190 39.749 -49.693 31.773 -0.450 1.830
+ 1821 hh21 arg 190 39.839 -50.659 32.016 0.350 0.600
+ 1822 hh22 arg 190 40.008 -48.988 32.437 0.350 0.600
+ 1823 c arg 190 41.112 -44.787 26.669 0.600 1.870
+ 1824 o arg 190 41.401 -45.608 25.806 -0.550 1.550 1.000
+ 1825 n val 191 42.001 -44.139 27.444 -0.400 1.830
+ 1826 h val 191 41.681 -43.471 28.117 0.250 0.800
+ 1827 ca val 191 43.429 -44.433 27.294 0.100 2.265
+ 1828 cb val 191 44.149 -43.373 26.449 0.000 2.265
+ 1829 cg1 val 191 43.903 -43.585 24.958 0.000 2.165
+ 1830 cg2 val 191 43.828 -41.953 26.936 0.000 2.165
+ 1831 c val 191 44.161 -44.589 28.609 0.600 1.870
+ 1832 o val 191 43.723 -44.140 29.661 -0.550 1.550 0.000
+ 1833 n lys 192 45.333 -45.234 28.471 -0.400 1.830
+ 1834 h lys 192 45.598 -45.626 27.590 0.250 0.800
+ 1835 ca lys 192 46.246 -45.286 29.604 0.100 2.265
+ 1836 cb lys 192 46.384 -46.720 30.111 0.000 2.235
+ 1837 cg lys 192 47.153 -46.821 31.431 0.000 2.235
+ 1838 cd lys 192 46.419 -46.129 32.578 0.000 2.235
+ 1839 ce lys 192 47.097 -46.378 33.924 0.250 2.235
+ 1840 nz lys 192 46.067 -46.355 34.972 -0.300 1.650
+ 1841 hz1 lys 192 46.395 -46.913 35.787 0.350 0.600
+ 1842 hz2 lys 192 45.200 -46.783 34.586 0.350 0.600
+ 1843 hz3 lys 192 45.866 -45.378 35.267 0.350 0.600
+ 1844 c lys 192 47.601 -44.714 29.241 0.600 1.870
+ 1845 o lys 192 48.374 -45.304 28.496 -0.550 1.550 1.000
+ 1846 n gly 193 47.841 -43.525 29.815 -0.400 1.830
+ 1847 h gly 193 47.154 -43.093 30.398 0.250 0.800
+ 1848 ca gly 193 49.100 -42.855 29.510 0.100 2.235
+ 1849 c gly 193 48.886 -41.533 28.811 0.600 1.870
+ 1850 o gly 193 48.169 -40.661 29.289 -0.550 1.550 0.000
+ 1851 n arg 194 49.566 -41.427 27.654 -0.400 1.830
+ 1852 h arg 194 50.100 -42.197 27.305 0.250 0.800
+ 1853 ca arg 194 49.548 -40.137 26.966 0.100 2.265
+ 1854 cb arg 194 50.982 -39.624 26.793 0.000 2.235
+ 1855 cg arg 194 51.775 -39.667 28.105 0.000 2.235
+ 1856 cd arg 194 53.230 -39.227 27.964 0.100 2.235
+ 1857 ne arg 194 53.322 -37.800 27.662 -0.400 1.830
+ 1858 he arg 194 52.690 -37.155 28.093 0.300 0.800
+ 1859 cz arg 194 54.293 -37.323 26.859 0.500 1.870
+ 1860 nh1 arg 194 55.170 -38.132 26.266 -0.450 1.830
+ 1861 hh11 arg 194 55.128 -39.119 26.415 0.350 0.600
+ 1862 hh12 arg 194 55.876 -37.754 25.668 0.350 0.600
+ 1863 nh2 arg 194 54.367 -36.014 26.654 -0.450 1.830
+ 1864 hh21 arg 194 53.713 -35.407 27.107 0.350 0.600
+ 1865 hh22 arg 194 55.057 -35.631 26.039 0.350 0.600
+ 1866 c arg 194 48.794 -40.153 25.648 0.600 1.870
+ 1867 o arg 194 48.601 -41.186 25.019 -0.550 1.550 1.000
+ 1868 n thr 195 48.364 -38.932 25.282 -0.400 1.830
+ 1869 h thr 195 48.570 -38.155 25.874 0.250 0.800
+ 1870 ca thr 195 47.513 -38.758 24.104 0.100 2.265
+ 1871 cb thr 195 46.032 -38.721 24.495 0.250 2.265
+ 1872 og1 thr 195 45.869 -38.485 25.897 -0.650 1.550
+ 1873 hg1 thr 195 46.448 -37.769 26.130 0.400 0.760
+ 1874 cg2 thr 195 45.315 -40.002 24.078 0.000 2.165
+ 1875 c thr 195 47.889 -37.511 23.329 0.600 1.870
+ 1876 o thr 195 48.451 -36.577 23.883 -0.550 1.550 0.000
+ 1877 n trp 196 47.592 -37.545 22.015 -0.400 1.830
+ 1878 h trp 196 47.101 -38.315 21.609 0.250 0.800
+ 1879 ca trp 196 48.164 -36.480 21.187 0.100 2.265
+ 1880 cb trp 196 49.265 -37.048 20.282 0.000 2.235
+ 1881 cg trp 196 50.506 -37.350 21.093 -0.030 2.040
+ 1882 cd2 trp 196 50.866 -38.570 21.778 0.100 2.040
+ 1883 ce2 trp 196 52.132 -38.340 22.418 -0.040 2.040
+ 1884 ce3 trp 196 50.233 -39.826 21.906 -0.030 1.990
+ 1885 cd1 trp 196 51.562 -36.462 21.351 0.060 2.100
+ 1886 ne1 trp 196 52.518 -37.038 22.124 -0.360 1.720
+ 1887 he1 trp 196 53.339 -36.603 22.440 0.300 0.800
+ 1888 cz2 trp 196 52.736 -39.367 23.174 0.000 1.990
+ 1889 cz3 trp 196 50.848 -40.845 22.666 0.000 1.990
+ 1890 ch2 trp 196 52.091 -40.616 23.297 0.000 1.990
+ 1891 c trp 196 47.207 -35.615 20.382 0.600 1.870
+ 1892 o trp 196 47.598 -34.588 19.839 -0.550 1.550 0.000
+ 1893 n pthr 197 45.937 -36.062 20.326 -0.400 1.830
+ 1894 h pthr 197 45.685 -36.913 20.782 0.250 0.800
+ 1895 ca pthr 197 44.956 -35.317 19.533 0.100 2.265
+ 1896 cb pthr 197 43.700 -36.172 19.306 0.000 2.265
+ 1897 og1 pthr 197 44.069 -37.575 19.081 -0.460 1.600
+ 1898 po4 pthr 197 43.774 -38.618 20.200 0.900 1.900
+ 1899 oc1 pthr 197 42.242 -38.880 20.268 -0.620 1.660
+ 1900 oc2 pthr 197 44.549 -39.919 19.863 -0.620 1.660
+ 1901 ot pthr 197 44.243 -38.148 21.605 -0.600 1.600
+ 1902 ht pthr 197 44.087 -37.205 21.727 0.400 0.800
+ 1903 cg2 pthr 197 42.865 -35.685 18.114 0.000 2.165
+ 1904 c pthr 197 44.587 -33.964 20.133 0.600 1.870
+ 1905 o pthr 197 44.478 -33.802 21.342 -0.550 1.550 -1.000
+ 1906 n leu 198 44.404 -32.991 19.224 -0.400 1.830
+ 1907 h leu 198 44.491 -33.189 18.248 0.250 0.800
+ 1908 ca leu 198 43.955 -31.683 19.689 0.100 2.265
+ 1909 cb leu 198 44.607 -30.594 18.825 0.000 2.235
+ 1910 cg leu 198 44.810 -29.234 19.509 0.000 2.265
+ 1911 cd1 leu 198 45.969 -28.455 18.883 0.000 2.165
+ 1912 cd2 leu 198 43.535 -28.390 19.567 0.000 2.165
+ 1913 c leu 198 42.438 -31.595 19.745 0.600 1.870
+ 1914 o leu 198 41.773 -31.163 18.812 -0.550 1.550 0.000
+ 1915 n cys 199 41.929 -32.047 20.904 -0.400 1.830
+ 1916 h cys 199 42.543 -32.375 21.621 0.250 0.800
+ 1917 ca cys 199 40.481 -32.012 21.096 0.100 2.265
+ 1918 cb cys 199 39.944 -33.393 21.477 0.190 2.235
+ 1919 sg cys 199 40.302 -34.678 20.252 -0.300 1.890
+ 1920 hg cys 199 39.857 -35.859 20.691 0.110 0.800
+ 1921 c cys 199 40.058 -31.008 22.143 0.600 1.870
+ 1922 o cys 199 40.594 -30.967 23.246 -0.550 1.550 0.000
+ 1923 n gly 200 39.048 -30.215 21.735 -0.400 1.830
+ 1924 h gly 200 38.663 -30.306 20.817 0.250 0.800
+ 1925 ca gly 200 38.445 -29.304 22.703 0.100 2.235
+ 1926 c gly 200 38.453 -27.850 22.277 0.600 1.870
+ 1927 o gly 200 39.111 -27.445 21.326 -0.550 1.550 0.000
+ 1928 n thr 201 37.671 -27.085 23.061 -0.400 1.830
+ 1929 h thr 201 37.212 -27.511 23.839 0.250 0.800
+ 1930 ca thr 201 37.559 -25.637 22.870 0.100 2.265
+ 1931 cb thr 201 36.249 -25.184 23.541 0.250 2.265
+ 1932 og1 thr 201 35.148 -25.852 22.918 -0.650 1.550
+ 1933 hg1 thr 201 35.150 -25.583 22.008 0.400 0.760
+ 1934 cg2 thr 201 35.998 -23.674 23.526 0.000 2.165
+ 1935 c thr 201 38.782 -24.900 23.412 0.600 1.870
+ 1936 o thr 201 39.212 -25.146 24.532 -0.550 1.550 0.000
+ 1937 n pro 202 39.332 -23.987 22.557 -0.250 1.830
+ 1938 cd pro 202 38.824 -23.623 21.238 0.100 2.235
+ 1939 ca pro 202 40.564 -23.245 22.881 0.100 2.265
+ 1940 cb pro 202 40.689 -22.242 21.725 0.000 2.235
+ 1941 cg pro 202 39.310 -22.193 21.069 0.000 2.235
+ 1942 c pro 202 40.641 -22.602 24.256 0.600 1.870
+ 1943 o pro 202 41.682 -22.614 24.897 -0.550 1.550 0.000
+ 1944 n glu 203 39.489 -22.056 24.691 -0.400 1.830
+ 1945 h glu 203 38.666 -22.118 24.125 0.250 0.800
+ 1946 ca glu 203 39.466 -21.404 26.004 0.100 2.265
+ 1947 cb glu 203 38.129 -20.692 26.204 0.000 2.235
+ 1948 cg glu 203 37.851 -19.650 25.117 0.000 2.235
+ 1949 cd glu 203 36.421 -19.161 25.231 0.140 1.870
+ 1950 oe1 glu 203 35.513 -19.932 24.924 -0.570 1.660
+ 1951 oe2 glu 203 36.220 -18.012 25.618 -0.570 1.660
+ 1952 c glu 203 39.750 -22.335 27.176 0.600 1.870
+ 1953 o glu 203 40.403 -21.988 28.154 -0.550 1.550 -1.000
+ 1954 n tyr 204 39.227 -23.562 27.000 -0.400 1.830
+ 1955 h tyr 204 38.726 -23.766 26.159 0.250 0.800
+ 1956 ca tyr 204 39.408 -24.591 28.024 0.100 2.265
+ 1957 cb tyr 204 38.125 -25.421 28.153 0.000 2.235
+ 1958 cg tyr 204 37.087 -24.711 28.997 0.000 2.040
+ 1959 cd1 tyr 204 36.509 -23.502 28.553 0.000 1.990
+ 1960 ce1 tyr 204 35.554 -22.863 29.361 0.000 1.990
+ 1961 cd2 tyr 204 36.720 -25.298 30.224 0.000 1.990
+ 1962 ce2 tyr 204 35.757 -24.669 31.028 0.000 1.990
+ 1963 cz tyr 204 35.192 -23.457 30.587 0.250 2.040
+ 1964 oh tyr 204 34.257 -22.836 31.384 -0.650 1.550
+ 1965 hh tyr 204 34.066 -21.971 31.041 0.400 0.760
+ 1966 c tyr 204 40.607 -25.508 27.829 0.600 1.870
+ 1967 o tyr 204 40.731 -26.526 28.500 -0.550 1.550 0.000
+ 1968 n leu 205 41.481 -25.117 26.878 -0.400 1.830
+ 1969 h leu 205 41.370 -24.240 26.413 0.250 0.800
+ 1970 ca leu 205 42.619 -25.996 26.601 0.100 2.265
+ 1971 cb leu 205 43.154 -25.811 25.180 0.000 2.235
+ 1972 cg leu 205 42.227 -26.320 24.074 0.000 2.265
+ 1973 cd1 leu 205 42.843 -26.099 22.691 0.000 2.165
+ 1974 cd2 leu 205 41.813 -27.778 24.276 0.000 2.165
+ 1975 c leu 205 43.770 -25.891 27.581 0.600 1.870
+ 1976 o leu 205 44.087 -24.844 28.133 -0.550 1.550 0.000
+ 1977 n ala 206 44.390 -27.073 27.747 -0.400 1.830
+ 1978 h ala 206 44.075 -27.861 27.218 0.250 0.800
+ 1979 ca ala 206 45.593 -27.177 28.568 0.100 2.265
+ 1980 cb ala 206 45.655 -28.575 29.189 0.000 2.165
+ 1981 c ala 206 46.839 -26.930 27.734 0.600 1.870
+ 1982 o ala 206 46.861 -27.252 26.550 -0.550 1.550 0.000
+ 1983 n pro 207 47.882 -26.333 28.384 -0.250 1.830
+ 1984 cd pro 207 47.899 -25.868 29.770 0.100 2.235
+ 1985 ca pro 207 49.157 -26.053 27.699 0.100 2.265
+ 1986 cb pro 207 50.049 -25.526 28.829 0.000 2.235
+ 1987 cg pro 207 49.079 -24.908 29.829 0.000 2.235
+ 1988 c pro 207 49.788 -27.215 26.947 0.600 1.870
+ 1989 o pro 207 50.452 -27.036 25.936 -0.550 1.550 0.000
+ 1990 n glu 208 49.533 -28.421 27.493 -0.400 1.830
+ 1991 h glu 208 48.982 -28.465 28.330 0.250 0.800
+ 1992 ca glu 208 50.077 -29.640 26.881 0.100 2.265
+ 1993 cb glu 208 49.961 -30.847 27.818 0.000 2.235
+ 1994 cg glu 208 50.389 -30.598 29.270 0.000 2.235
+ 1995 cd glu 208 49.177 -30.296 30.138 0.140 1.870
+ 1996 oe1 glu 208 48.930 -29.126 30.414 -0.570 1.660
+ 1997 oe2 glu 208 48.488 -31.235 30.539 -0.570 1.660
+ 1998 c glu 208 49.497 -30.014 25.527 0.600 1.870
+ 1999 o glu 208 50.170 -30.588 24.679 -0.550 1.550 -1.000
+ 2000 n ile 209 48.209 -29.647 25.369 -0.400 1.830
+ 2001 h ile 209 47.752 -29.136 26.097 0.250 0.800
+ 2002 ca ile 209 47.535 -29.875 24.089 0.100 2.265
+ 2003 cb ile 209 46.008 -29.866 24.279 0.000 2.265
+ 2004 cg2 ile 209 45.306 -30.337 23.003 0.000 2.165
+ 2005 cg1 ile 209 45.574 -30.736 25.459 0.000 2.235
+ 2006 cd1 ile 209 44.063 -30.682 25.675 0.000 2.165
+ 2007 c ile 209 47.956 -28.853 23.040 0.600 1.870
+ 2008 o ile 209 48.172 -29.152 21.871 -0.550 1.550 0.000
+ 2009 n ile 210 48.099 -27.615 23.555 -0.400 1.830
+ 2010 h ile 210 47.906 -27.465 24.526 0.250 0.800
+ 2011 ca ile 210 48.564 -26.511 22.712 0.100 2.265
+ 2012 cb ile 210 48.493 -25.204 23.515 0.000 2.265
+ 2013 cg2 ile 210 48.964 -24.006 22.680 0.000 2.165
+ 2014 cg1 ile 210 47.061 -24.978 24.003 0.000 2.235
+ 2015 cd1 ile 210 46.956 -23.765 24.923 0.000 2.165
+ 2016 c ile 210 49.954 -26.736 22.133 0.600 1.870
+ 2017 o ile 210 50.221 -26.476 20.966 -0.550 1.550 0.000
+ 2018 n leu 211 50.820 -27.265 23.017 -0.400 1.830
+ 2019 h leu 211 50.522 -27.482 23.947 0.250 0.800
+ 2020 ca leu 211 52.177 -27.568 22.565 0.100 2.265
+ 2021 cb leu 211 53.174 -27.378 23.709 0.000 2.235
+ 2022 cg leu 211 53.125 -26.016 24.409 0.000 2.265
+ 2023 cd1 leu 211 54.003 -26.008 25.661 0.000 2.165
+ 2024 cd2 leu 211 53.446 -24.848 23.474 0.000 2.165
+ 2025 c leu 211 52.351 -28.947 21.946 0.600 1.870
+ 2026 o leu 211 53.437 -29.301 21.504 -0.550 1.550 0.000
+ 2027 n ser 212 51.231 -29.711 21.940 -0.400 1.830
+ 2028 h ser 212 50.379 -29.322 22.293 0.250 0.800
+ 2029 ca ser 212 51.185 -31.069 21.381 0.100 2.265
+ 2030 cb ser 212 51.020 -31.035 19.853 0.250 2.235
+ 2031 og ser 212 52.182 -30.483 19.225 -0.650 1.550
+ 2032 hg ser 212 52.373 -29.663 19.660 0.400 0.760
+ 2033 c ser 212 52.279 -32.026 21.838 0.600 1.870
+ 2034 o ser 212 52.972 -32.668 21.058 -0.550 1.550 0.000
+ 2035 n lys 213 52.397 -32.071 23.178 -0.400 1.830
+ 2036 h lys 213 51.751 -31.564 23.750 0.250 0.800
+ 2037 ca lys 213 53.471 -32.858 23.782 0.100 2.265
+ 2038 cb lys 213 53.963 -32.158 25.047 0.000 2.235
+ 2039 cg lys 213 54.465 -30.738 24.783 0.000 2.235
+ 2040 cd lys 213 54.812 -29.980 26.065 0.000 2.235
+ 2041 ce lys 213 55.950 -30.622 26.861 0.250 2.235
+ 2042 nz lys 213 56.222 -29.803 28.051 -0.300 1.650
+ 2043 hz1 lys 213 55.369 -29.765 28.644 0.350 0.600
+ 2044 hz2 lys 213 56.480 -28.841 27.752 0.350 0.600
+ 2045 hz3 lys 213 57.004 -30.219 28.596 0.350 0.600
+ 2046 c lys 213 53.102 -34.294 24.102 0.600 1.870
+ 2047 o lys 213 53.909 -35.208 23.983 -0.550 1.550 1.000
+ 2048 n gly 214 51.838 -34.433 24.544 -0.400 1.830
+ 2049 h gly 214 51.212 -33.653 24.522 0.250 0.800
+ 2050 ca gly 214 51.397 -35.723 25.062 0.100 2.235
+ 2051 c gly 214 50.792 -35.568 26.437 0.600 1.870
+ 2052 o gly 214 51.480 -35.494 27.449 -0.550 1.550 0.000
+ 2053 n tyr 215 49.453 -35.486 26.405 -0.400 1.830
+ 2054 h tyr 215 48.966 -35.609 25.541 0.250 0.800
+ 2055 ca tyr 215 48.719 -35.148 27.620 0.100 2.265
+ 2056 cb tyr 215 47.744 -33.999 27.322 0.000 2.235
+ 2057 cg tyr 215 46.715 -34.385 26.277 0.000 2.040
+ 2058 cd1 tyr 215 45.532 -35.036 26.686 0.000 1.990
+ 2059 ce1 tyr 215 44.614 -35.457 25.712 0.000 1.990
+ 2060 cd2 tyr 215 46.973 -34.092 24.922 0.000 1.990
+ 2061 ce2 tyr 215 46.050 -34.505 23.949 0.000 1.990
+ 2062 cz tyr 215 44.894 -35.201 24.357 0.250 2.040
+ 2063 oh tyr 215 44.010 -35.652 23.401 -0.650 1.550
+ 2064 hh tyr 215 44.122 -35.133 22.617 0.400 0.760
+ 2065 c tyr 215 48.015 -36.327 28.266 0.600 1.870
+ 2066 o tyr 215 47.643 -37.294 27.615 -0.550 1.550 0.000
+ 2067 n asn 216 47.846 -36.183 29.591 -0.400 1.830
+ 2068 h asn 216 48.204 -35.370 30.051 0.250 0.800
+ 2069 ca asn 216 47.120 -37.211 30.334 0.100 2.265
+ 2070 cb asn 216 48.066 -37.909 31.333 0.000 2.235
+ 2071 cg asn 216 48.636 -36.952 32.366 0.550 1.870
+ 2072 od1 asn 216 48.010 -36.637 33.372 -0.550 1.550
+ 2073 nd2 asn 216 49.874 -36.522 32.076 -0.600 1.830
+ 2074 hd21 asn 216 50.356 -35.917 32.709 0.300 0.800
+ 2075 hd22 asn 216 50.328 -36.802 31.230 0.300 0.800
+ 2076 c asn 216 45.846 -36.667 30.967 0.600 1.870
+ 2077 o asn 216 45.391 -35.584 30.621 -0.550 1.550 0.000
+ 2078 n lys 217 45.303 -37.453 31.925 -0.400 1.830
+ 2079 h lys 217 45.717 -38.339 32.124 0.250 0.800
+ 2080 ca lys 217 44.095 -37.042 32.654 0.100 2.265
+ 2081 cb lys 217 43.619 -38.196 33.533 0.000 2.235
+ 2082 cg lys 217 44.650 -38.633 34.576 0.000 2.235
+ 2083 cd lys 217 44.213 -39.901 35.303 0.000 2.235
+ 2084 ce lys 217 43.977 -41.065 34.339 0.250 2.235
+ 2085 nz lys 217 43.580 -42.235 35.129 -0.300 1.650
+ 2086 hz1 lys 217 42.621 -42.106 35.512 0.350 0.600
+ 2087 hz2 lys 217 44.243 -42.341 35.920 0.350 0.600
+ 2088 hz3 lys 217 43.601 -43.086 34.532 0.350 0.600
+ 2089 c lys 217 44.160 -35.752 33.466 0.600 1.870
+ 2090 o lys 217 43.151 -35.253 33.952 -0.550 1.550 1.000
+ 2091 n ala 218 45.399 -35.217 33.560 -0.400 1.830
+ 2092 h ala 218 46.177 -35.722 33.188 0.250 0.800
+ 2093 ca ala 218 45.614 -33.901 34.162 0.100 2.265
+ 2094 cb ala 218 47.111 -33.597 34.251 0.000 2.165
+ 2095 c ala 218 44.943 -32.743 33.437 0.600 1.870
+ 2096 o ala 218 44.733 -31.676 34.001 -0.550 1.550 0.000
+ 2097 n val 219 44.596 -33.015 32.161 -0.400 1.830
+ 2098 h val 219 44.819 -33.911 31.774 0.250 0.800
+ 2099 ca val 219 43.846 -32.042 31.364 0.100 2.265
+ 2100 cb val 219 43.872 -32.481 29.892 0.000 2.265
+ 2101 cg1 val 219 42.931 -31.692 28.977 0.000 2.165
+ 2102 cg2 val 219 45.314 -32.402 29.398 0.000 2.165
+ 2103 c val 219 42.433 -31.774 31.862 0.600 1.870
+ 2104 o val 219 41.905 -30.680 31.709 -0.550 1.550 0.000
+ 2105 n asp 220 41.856 -32.810 32.498 -0.400 1.830
+ 2106 h asp 220 42.330 -33.682 32.622 0.250 0.800
+ 2107 ca asp 220 40.531 -32.583 33.077 0.100 2.265
+ 2108 cb asp 220 39.808 -33.909 33.302 0.000 2.235
+ 2109 cg asp 220 39.567 -34.594 31.972 0.140 1.870
+ 2110 od1 asp 220 38.751 -34.102 31.194 -0.570 1.660
+ 2111 od2 asp 220 40.200 -35.613 31.719 -0.570 1.660
+ 2112 c asp 220 40.536 -31.743 34.341 0.600 1.870
+ 2113 o asp 220 39.545 -31.124 34.705 -0.550 1.550 -1.000
+ 2114 n trp 221 41.725 -31.723 34.975 -0.400 1.830
+ 2115 h trp 221 42.492 -32.252 34.616 0.250 0.800
+ 2116 ca trp 221 41.907 -30.850 36.133 0.100 2.265
+ 2117 cb trp 221 42.984 -31.422 37.057 0.000 2.235
+ 2118 cg trp 221 42.621 -32.836 37.450 -0.030 2.040
+ 2119 cd2 trp 221 41.429 -33.302 38.127 0.100 2.040
+ 2120 ce2 trp 221 41.561 -34.721 38.284 -0.040 2.040
+ 2121 ce3 trp 221 40.275 -32.641 38.607 -0.030 1.990
+ 2122 cd1 trp 221 43.397 -33.987 37.230 0.060 2.100
+ 2123 ne1 trp 221 42.778 -35.095 37.717 -0.360 1.720
+ 2124 he1 trp 221 43.130 -36.006 37.674 0.300 0.800
+ 2125 cz2 trp 221 40.539 -35.459 38.924 0.000 1.990
+ 2126 cz3 trp 221 39.261 -33.388 39.244 0.000 1.990
+ 2127 ch2 trp 221 39.391 -34.786 39.402 0.000 1.990
+ 2128 c trp 221 42.200 -29.403 35.776 0.600 1.870
+ 2129 o trp 221 41.803 -28.479 36.476 -0.550 1.550 0.000
+ 2130 n trp 222 42.870 -29.248 34.613 -0.400 1.830
+ 2131 h trp 222 43.198 -30.053 34.121 0.250 0.800
+ 2132 ca trp 222 42.968 -27.914 34.016 0.100 2.265
+ 2133 cb trp 222 43.946 -27.937 32.827 0.000 2.235
+ 2134 cg trp 222 44.173 -26.550 32.260 -0.030 2.040
+ 2135 cd2 trp 222 45.248 -25.628 32.549 0.100 2.040
+ 2136 ce2 trp 222 45.010 -24.440 31.781 -0.040 2.040
+ 2137 ce3 trp 222 46.383 -25.708 33.386 -0.030 1.990
+ 2138 cd1 trp 222 43.358 -25.872 31.335 0.060 2.100
+ 2139 ne1 trp 222 43.845 -24.637 31.049 -0.360 1.720
+ 2140 he1 trp 222 43.442 -23.993 30.431 0.300 0.800
+ 2141 cz2 trp 222 45.909 -23.353 31.862 0.000 1.990
+ 2142 cz3 trp 222 47.274 -24.614 33.454 0.000 1.990
+ 2143 ch2 trp 222 47.040 -23.443 32.701 0.000 1.990
+ 2144 c trp 222 41.600 -27.378 33.613 0.600 1.870
+ 2145 o trp 222 41.254 -26.235 33.882 -0.550 1.550 0.000
+ 2146 n ala 223 40.827 -28.296 32.990 -0.400 1.830
+ 2147 h ala 223 41.192 -29.214 32.841 0.250 0.800
+ 2148 ca ala 223 39.459 -27.987 32.569 0.100 2.265
+ 2149 cb ala 223 38.871 -29.156 31.773 0.000 2.165
+ 2150 c ala 223 38.511 -27.635 33.703 0.600 1.870
+ 2151 o ala 223 37.573 -26.864 33.537 -0.550 1.550 0.000
+ 2152 n leu 224 38.828 -28.219 34.878 -0.400 1.830
+ 2153 h leu 224 39.603 -28.852 34.921 0.250 0.800
+ 2154 ca leu 224 38.083 -27.855 36.081 0.100 2.265
+ 2155 cb leu 224 38.260 -28.933 37.158 0.000 2.235
+ 2156 cg leu 224 37.442 -28.718 38.440 0.000 2.265
+ 2157 cd1 leu 224 35.946 -28.519 38.176 0.000 2.165
+ 2158 cd2 leu 224 37.702 -29.830 39.454 0.000 2.165
+ 2159 c leu 224 38.407 -26.465 36.607 0.600 1.870
+ 2160 o leu 224 37.526 -25.731 37.032 -0.550 1.550 0.000
+ 2161 n gly 225 39.709 -26.120 36.533 -0.400 1.830
+ 2162 h gly 225 40.381 -26.762 36.161 0.250 0.800
+ 2163 ca gly 225 40.112 -24.789 36.998 0.100 2.235
+ 2164 c gly 225 39.475 -23.630 36.250 0.600 1.870
+ 2165 o gly 225 38.849 -22.750 36.829 -0.550 1.550 0.000
+ 2166 n val 226 39.641 -23.708 34.916 -0.400 1.830
+ 2167 h val 226 40.217 -24.443 34.556 0.250 0.800
+ 2168 ca val 226 38.984 -22.747 34.024 0.100 2.265
+ 2169 cb val 226 39.542 -22.921 32.588 0.000 2.265
+ 2170 cg1 val 226 39.426 -24.356 32.091 0.000 2.165
+ 2171 cg2 val 226 38.972 -21.937 31.564 0.000 2.165
+ 2172 c val 226 37.454 -22.734 34.099 0.600 1.870
+ 2173 o val 226 36.822 -21.715 33.849 -0.550 1.550 0.000
+ 2174 n leu 227 36.896 -23.894 34.517 -0.400 1.830
+ 2175 h leu 227 37.471 -24.701 34.660 0.250 0.800
+ 2176 ca leu 227 35.458 -23.957 34.800 0.100 2.265
+ 2177 cb leu 227 34.995 -25.414 34.883 0.000 2.235
+ 2178 cg leu 227 33.472 -25.580 34.897 0.000 2.265
+ 2179 cd1 leu 227 32.857 -25.361 33.514 0.000 2.165
+ 2180 cd2 leu 227 33.043 -26.907 35.522 0.000 2.165
+ 2181 c leu 227 35.000 -23.210 36.047 0.600 1.870
+ 2182 o leu 227 33.944 -22.589 36.059 -0.550 1.550 0.000
+ 2183 n ile 228 35.831 -23.302 37.108 -0.400 1.830
+ 2184 h ile 228 36.710 -23.777 37.031 0.250 0.800
+ 2185 ca ile 228 35.428 -22.651 38.359 0.100 2.265
+ 2186 cb ile 228 36.197 -23.225 39.566 0.000 2.265
+ 2187 cg2 ile 228 35.645 -22.665 40.882 0.000 2.165
+ 2188 cg1 ile 228 36.108 -24.751 39.605 0.000 2.235
+ 2189 cd1 ile 228 37.024 -25.376 40.660 0.000 2.165
+ 2190 c ile 228 35.533 -21.133 38.296 0.600 1.870
+ 2191 o ile 228 34.699 -20.402 38.816 -0.550 1.550 0.000
+ 2192 n tyr 229 36.583 -20.694 37.572 -0.400 1.830
+ 2193 h tyr 229 37.230 -21.355 37.193 0.250 0.800
+ 2194 ca tyr 229 36.702 -19.267 37.268 0.100 2.265
+ 2195 cb tyr 229 38.072 -19.022 36.620 0.000 2.235
+ 2196 cg tyr 229 38.440 -17.558 36.478 0.000 2.040
+ 2197 cd1 tyr 229 37.700 -16.738 35.606 0.000 1.990
+ 2198 ce1 tyr 229 38.078 -15.404 35.420 0.000 1.990
+ 2199 cd2 tyr 229 39.550 -17.057 37.191 0.000 1.990
+ 2200 ce2 tyr 229 39.937 -15.719 37.002 0.000 1.990
+ 2201 cz tyr 229 39.197 -14.910 36.113 0.250 2.040
+ 2202 oh tyr 229 39.572 -13.597 35.911 -0.650 1.550
+ 2203 hh tyr 229 40.367 -13.417 36.393 0.400 0.760
+ 2204 c tyr 229 35.545 -18.768 36.409 0.600 1.870
+ 2205 o tyr 229 34.959 -17.722 36.663 -0.550 1.550 0.000
+ 2206 n glu 230 35.218 -19.608 35.401 -0.400 1.830
+ 2207 h glu 230 35.777 -20.422 35.243 0.250 0.800
+ 2208 ca glu 230 34.056 -19.335 34.550 0.100 2.265
+ 2209 cb glu 230 33.871 -20.462 33.528 0.000 2.235
+ 2210 cg glu 230 32.689 -20.324 32.556 0.000 2.235
+ 2211 cd glu 230 32.895 -19.168 31.601 0.140 1.870
+ 2212 oe1 glu 230 33.542 -19.364 30.573 -0.570 1.660
+ 2213 oe2 glu 230 32.397 -18.085 31.884 -0.570 1.660
+ 2214 c glu 230 32.759 -19.121 35.305 0.600 1.870
+ 2215 o glu 230 31.992 -18.210 35.024 -0.550 1.550 -1.000
+ 2216 n met 231 32.558 -20.003 36.298 -0.400 1.830
+ 2217 h met 231 33.249 -20.695 36.508 0.250 0.800
+ 2218 ca met 231 31.330 -19.877 37.079 0.100 2.265
+ 2219 cb met 231 31.056 -21.162 37.856 0.000 2.235
+ 2220 cg met 231 30.729 -22.334 36.930 0.060 2.235
+ 2221 sd met 231 30.268 -23.828 37.819 -0.120 1.970
+ 2222 ce met 231 31.847 -24.159 38.615 0.060 2.165
+ 2223 c met 231 31.283 -18.676 38.000 0.600 1.870
+ 2224 o met 231 30.304 -17.945 38.033 -0.550 1.550 0.000
+ 2225 n ala 232 32.390 -18.507 38.746 -0.400 1.830
+ 2226 h ala 232 33.192 -19.081 38.579 0.250 0.800
+ 2227 ca ala 232 32.379 -17.499 39.807 0.100 2.265
+ 2228 cb ala 232 33.442 -17.823 40.859 0.000 2.165
+ 2229 c ala 232 32.545 -16.055 39.360 0.600 1.870
+ 2230 o ala 232 32.163 -15.120 40.055 -0.550 1.550 0.000
+ 2231 n ala 233 33.135 -15.918 38.158 -0.400 1.830
+ 2232 h ala 233 33.397 -16.721 37.622 0.250 0.800
+ 2233 ca ala 233 33.352 -14.569 37.642 0.100 2.265
+ 2234 cb ala 233 34.817 -14.382 37.244 0.000 2.165
+ 2235 c ala 233 32.470 -14.203 36.461 0.600 1.870
+ 2236 o ala 233 32.189 -13.036 36.210 -0.550 1.550 0.000
+ 2237 n gly 234 32.044 -15.265 35.749 -0.400 1.830
+ 2238 h gly 234 32.338 -16.191 35.986 0.250 0.800
+ 2239 ca gly 234 31.220 -15.027 34.564 0.100 2.235
+ 2240 c gly 234 31.988 -14.949 33.254 0.600 1.870
+ 2241 o gly 234 31.427 -14.646 32.207 -0.550 1.550 0.000
+ 2242 n tyr 235 33.301 -15.235 33.367 -0.400 1.830
+ 2243 h tyr 235 33.692 -15.453 34.260 0.250 0.800
+ 2244 ca tyr 235 34.171 -15.203 32.193 0.100 2.265
+ 2245 cb tyr 235 34.586 -13.746 31.863 0.000 2.235
+ 2246 cg tyr 235 35.361 -13.060 32.971 0.000 2.040
+ 2247 cd1 tyr 235 34.666 -12.317 33.950 0.000 1.990
+ 2248 ce1 tyr 235 35.394 -11.665 34.960 0.000 1.990
+ 2249 cd2 tyr 235 36.767 -13.162 32.977 0.000 1.990
+ 2250 ce2 tyr 235 37.494 -12.508 33.983 0.000 1.990
+ 2251 cz tyr 235 36.800 -11.780 34.969 0.250 2.040
+ 2252 oh tyr 235 37.522 -11.170 35.976 -0.650 1.550
+ 2253 hh tyr 235 38.325 -11.659 36.118 0.400 0.760
+ 2254 c tyr 235 35.362 -16.125 32.394 0.600 1.870
+ 2255 o tyr 235 35.793 -16.333 33.520 -0.550 1.550 0.000
+ 2256 n pro 236 35.886 -16.686 31.273 -0.250 1.830
+ 2257 cd pro 236 35.355 -16.597 29.912 0.100 2.235
+ 2258 ca pro 236 37.107 -17.503 31.366 0.100 2.265
+ 2259 cb pro 236 37.101 -18.217 30.004 0.000 2.235
+ 2260 cg pro 236 36.427 -17.238 29.043 0.000 2.235
+ 2261 c pro 236 38.347 -16.640 31.602 0.600 1.870
+ 2262 o pro 236 38.393 -15.484 31.197 -0.550 1.550 0.000
+ 2263 n pro 237 39.366 -17.242 32.280 -0.250 1.830
+ 2264 cd pro 237 39.367 -18.580 32.864 0.100 2.235
+ 2265 ca pro 237 40.637 -16.529 32.494 0.100 2.265
+ 2266 cb pro 237 41.501 -17.545 33.248 0.000 2.235
+ 2267 cg pro 237 40.544 -18.580 33.831 0.000 2.235
+ 2268 c pro 237 41.320 -16.100 31.205 0.600 1.870
+ 2269 o pro 237 41.811 -14.987 31.060 -0.550 1.550 0.000
+ 2270 n phe 238 41.331 -17.079 30.282 -0.400 1.830
+ 2271 h phe 238 40.842 -17.932 30.452 0.250 0.800
+ 2272 ca phe 238 42.071 -16.903 29.041 0.100 2.265
+ 2273 cb phe 238 42.862 -18.176 28.735 0.000 2.235
+ 2274 cg phe 238 43.747 -18.543 29.910 0.000 2.040
+ 2275 cd1 phe 238 43.487 -19.744 30.606 0.000 1.990
+ 2276 cd2 phe 238 44.807 -17.691 30.297 0.000 1.990
+ 2277 ce1 phe 238 44.288 -20.095 31.710 0.000 1.990
+ 2278 ce2 phe 238 45.609 -18.040 31.401 0.000 1.990
+ 2279 cz phe 238 45.339 -19.237 32.097 0.000 1.990
+ 2280 c phe 238 41.185 -16.503 27.883 0.600 1.870
+ 2281 o phe 238 40.721 -17.320 27.095 -0.550 1.550 0.000
+ 2282 n phe 239 40.972 -15.177 27.835 -0.400 1.830
+ 2283 h phe 239 41.407 -14.573 28.505 0.250 0.800
+ 2284 ca phe 239 40.060 -14.662 26.822 0.100 2.265
+ 2285 cb phe 239 38.834 -14.051 27.513 0.000 2.235
+ 2286 cg phe 239 37.745 -13.743 26.509 0.000 2.040
+ 2287 cd1 phe 239 37.482 -12.398 26.168 0.000 1.990
+ 2288 cd2 phe 239 37.018 -14.803 25.923 0.000 1.990
+ 2289 ce1 phe 239 36.487 -12.108 25.213 0.000 1.990
+ 2290 ce2 phe 239 36.023 -14.514 24.968 0.000 1.990
+ 2291 cz phe 239 35.773 -13.170 24.619 0.000 1.990
+ 2292 c phe 239 40.707 -13.690 25.850 0.600 1.870
+ 2293 o phe 239 41.442 -12.782 26.220 -0.550 1.550 0.000
+ 2294 n ala 240 40.364 -13.945 24.572 -0.400 1.830
+ 2295 h ala 240 39.811 -14.755 24.379 0.250 0.800
+ 2296 ca ala 240 40.769 -13.070 23.473 0.100 2.265
+ 2297 cb ala 240 42.205 -13.373 23.035 0.000 2.165
+ 2298 c ala 240 39.840 -13.253 22.288 0.600 1.870
+ 2299 o ala 240 38.977 -14.124 22.289 -0.550 1.550 0.000
+ 2300 n asp 241 40.058 -12.385 21.278 -0.400 1.830
+ 2301 h asp 241 40.793 -11.709 21.342 0.250 0.800
+ 2302 ca asp 241 39.228 -12.446 20.072 0.100 2.265
+ 2303 cb asp 241 39.428 -11.151 19.269 0.000 2.235
+ 2304 cg asp 241 38.449 -11.052 18.114 0.140 1.870
+ 2305 od1 asp 241 38.833 -11.371 16.992 -0.570 1.660
+ 2306 od2 asp 241 37.310 -10.650 18.345 -0.570 1.660
+ 2307 c asp 241 39.492 -13.685 19.225 0.600 1.870
+ 2308 o asp 241 38.607 -14.485 18.942 -0.550 1.550 -1.000
+ 2309 n gln 242 40.778 -13.803 18.847 -0.400 1.830
+ 2310 h gln 242 41.462 -13.133 19.134 0.250 0.800
+ 2311 ca gln 242 41.171 -14.974 18.070 0.100 2.265
+ 2312 cb gln 242 42.016 -14.536 16.865 0.000 2.235
+ 2313 cg gln 242 41.214 -13.766 15.808 0.000 2.235
+ 2314 cd gln 242 40.095 -14.642 15.274 0.550 1.870
+ 2315 oe1 gln 242 38.920 -14.456 15.567 -0.550 1.550
+ 2316 ne2 gln 242 40.522 -15.630 14.471 -0.600 1.830
+ 2317 he21 gln 242 41.491 -15.734 14.246 0.300 0.800
+ 2318 he22 gln 242 39.862 -16.278 14.093 0.300 0.800
+ 2319 c gln 242 41.873 -16.018 18.916 0.600 1.870
+ 2320 o gln 242 42.580 -15.699 19.868 -0.550 1.550 0.000
+ 2321 n pro 243 41.646 -17.306 18.537 -0.250 1.830
+ 2322 cd pro 243 40.824 -17.780 17.424 0.100 2.235
+ 2323 ca pro 243 42.221 -18.418 19.304 0.100 2.265
+ 2324 cb pro 243 41.655 -19.656 18.598 0.000 2.235
+ 2325 cg pro 243 41.322 -19.195 17.181 0.000 2.235
+ 2326 c pro 243 43.738 -18.424 19.432 0.600 1.870
+ 2327 o pro 243 44.276 -18.997 20.369 -0.550 1.550 0.000
+ 2328 n ile 244 44.409 -17.748 18.474 -0.400 1.830
+ 2329 h ile 244 43.918 -17.262 17.751 0.250 0.800
+ 2330 ca ile 244 45.869 -17.672 18.561 0.100 2.265
+ 2331 cb ile 244 46.449 -17.257 17.193 0.000 2.265
+ 2332 cg2 ile 244 45.961 -15.864 16.770 0.000 2.165
+ 2333 cg1 ile 244 47.979 -17.335 17.137 0.000 2.235
+ 2334 cd1 ile 244 48.519 -18.745 17.396 0.000 2.165
+ 2335 c ile 244 46.398 -16.841 19.729 0.600 1.870
+ 2336 o ile 244 47.402 -17.173 20.349 -0.550 1.550 0.000
+ 2337 n gln 245 45.637 -15.773 20.044 -0.400 1.830
+ 2338 h gln 245 44.814 -15.550 19.518 0.250 0.800
+ 2339 ca gln 245 45.997 -15.031 21.249 0.100 2.265
+ 2340 cb gln 245 45.472 -13.589 21.223 0.000 2.235
+ 2341 cg gln 245 46.092 -12.646 20.180 0.000 2.235
+ 2342 cd gln 245 45.523 -12.887 18.795 0.550 1.870
+ 2343 oe1 gln 245 44.468 -13.484 18.620 -0.550 1.550
+ 2344 ne2 gln 245 46.280 -12.376 17.809 -0.600 1.830
+ 2345 he21 gln 245 47.129 -11.891 18.023 0.300 0.800
+ 2346 he22 gln 245 46.007 -12.468 16.851 0.300 0.800
+ 2347 c gln 245 45.567 -15.722 22.533 0.600 1.870
+ 2348 o gln 245 46.178 -15.546 23.579 -0.550 1.550 0.000
+ 2349 n ile 246 44.504 -16.548 22.405 -0.400 1.830
+ 2350 h ile 246 44.039 -16.631 21.522 0.250 0.800
+ 2351 ca ile 246 44.103 -17.371 23.553 0.100 2.265
+ 2352 cb ile 246 42.762 -18.079 23.283 0.000 2.265
+ 2353 cg2 ile 246 42.324 -18.924 24.487 0.000 2.165
+ 2354 cg1 ile 246 41.680 -17.052 22.949 0.000 2.235
+ 2355 cd1 ile 246 40.337 -17.671 22.561 0.000 2.165
+ 2356 c ile 246 45.175 -18.366 23.979 0.600 1.870
+ 2357 o ile 246 45.499 -18.484 25.155 -0.550 1.550 0.000
+ 2358 n tyr 247 45.745 -19.042 22.956 -0.400 1.830
+ 2359 h tyr 247 45.426 -18.886 22.021 0.250 0.800
+ 2360 ca tyr 247 46.833 -19.993 23.213 0.100 2.265
+ 2361 cb tyr 247 47.361 -20.620 21.915 0.000 2.235
+ 2362 cg tyr 247 46.292 -21.297 21.083 0.000 2.040
+ 2363 cd1 tyr 247 45.257 -22.038 21.697 0.000 1.990
+ 2364 ce1 tyr 247 44.282 -22.645 20.889 0.000 1.990
+ 2365 cd2 tyr 247 46.380 -21.167 19.683 0.000 1.990
+ 2366 ce2 tyr 247 45.406 -21.774 18.875 0.000 1.990
+ 2367 cz tyr 247 44.370 -22.505 19.488 0.250 2.040
+ 2368 oh tyr 247 43.417 -23.102 18.686 -0.650 1.550
+ 2369 hh tyr 247 42.809 -23.600 19.217 0.400 0.760
+ 2370 c tyr 247 48.014 -19.391 23.950 0.600 1.870
+ 2371 o tyr 247 48.587 -19.987 24.854 -0.550 1.550 0.000
+ 2372 n glu 248 48.324 -18.155 23.510 -0.400 1.830
+ 2373 h glu 248 47.783 -17.763 22.764 0.250 0.800
+ 2374 ca glu 248 49.451 -17.411 24.066 0.100 2.265
+ 2375 cb glu 248 49.611 -16.114 23.271 0.000 2.235
+ 2376 cg glu 248 50.947 -15.393 23.471 0.000 2.235
+ 2377 cd glu 248 50.991 -14.152 22.599 0.140 1.870
+ 2378 oe1 glu 248 51.049 -14.288 21.377 -0.570 1.660
+ 2379 oe2 glu 248 50.971 -13.051 23.146 -0.570 1.660
+ 2380 c glu 248 49.380 -17.154 25.566 0.600 1.870
+ 2381 o glu 248 50.364 -17.265 26.286 -0.550 1.550 -1.000
+ 2382 n lys 249 48.149 -16.830 26.003 -0.400 1.830
+ 2383 h lys 249 47.377 -16.825 25.366 0.250 0.800
+ 2384 ca lys 249 47.984 -16.581 27.434 0.100 2.265
+ 2385 cb lys 249 46.909 -15.515 27.673 0.000 2.235
+ 2386 cg lys 249 45.553 -15.826 27.032 0.000 2.235
+ 2387 cd lys 249 44.549 -14.677 27.158 0.000 2.235
+ 2388 ce lys 249 45.060 -13.352 26.582 0.250 2.235
+ 2389 nz lys 249 45.305 -13.473 25.137 -0.300 1.650
+ 2390 hz1 lys 249 44.400 -13.586 24.638 0.350 0.600
+ 2391 hz2 lys 249 45.905 -14.303 24.950 0.350 0.600
+ 2392 hz3 lys 249 45.790 -12.621 24.791 0.350 0.600
+ 2393 c lys 249 47.803 -17.806 28.318 0.600 1.870
+ 2394 o lys 249 48.041 -17.755 29.518 -0.550 1.550 1.000
+ 2395 n ile 250 47.411 -18.924 27.668 -0.400 1.830
+ 2396 h ile 250 47.227 -18.911 26.685 0.250 0.800
+ 2397 ca ile 250 47.348 -20.180 28.422 0.100 2.265
+ 2398 cb ile 250 46.513 -21.235 27.674 0.000 2.265
+ 2399 cg2 ile 250 46.380 -22.514 28.506 0.000 2.165
+ 2400 cg1 ile 250 45.119 -20.712 27.333 0.000 2.235
+ 2401 cd1 ile 250 44.258 -21.713 26.560 0.000 2.165
+ 2402 c ile 250 48.722 -20.739 28.771 0.600 1.870
+ 2403 o ile 250 48.995 -21.114 29.906 -0.550 1.550 0.000
+ 2404 n val 251 49.584 -20.759 27.735 -0.400 1.830
+ 2405 h val 251 49.291 -20.416 26.842 0.250 0.800
+ 2406 ca val 251 50.943 -21.257 27.965 0.100 2.265
+ 2407 cb val 251 51.624 -21.600 26.624 0.000 2.265
+ 2408 cg1 val 251 51.789 -20.373 25.725 0.000 2.165
+ 2409 cg2 val 251 52.943 -22.355 26.818 0.000 2.165
+ 2410 c val 251 51.806 -20.360 28.854 0.600 1.870
+ 2411 o val 251 52.700 -20.816 29.558 -0.550 1.550 0.000
+ 2412 n ser 252 51.459 -19.057 28.830 -0.400 1.830
+ 2413 h ser 252 50.724 -18.736 28.230 0.250 0.800
+ 2414 ca ser 252 52.104 -18.152 29.783 0.100 2.265
+ 2415 cb ser 252 52.004 -16.705 29.291 0.250 2.235
+ 2416 og ser 252 50.628 -16.312 29.213 -0.650 1.550
+ 2417 hg ser 252 50.252 -16.458 30.072 0.400 0.760
+ 2418 c ser 252 51.569 -18.265 31.203 0.600 1.870
+ 2419 o ser 252 52.268 -18.028 32.181 -0.550 1.550 0.000
+ 2420 n gly 253 50.273 -18.632 31.257 -0.400 1.830
+ 2421 h gly 253 49.758 -18.760 30.409 0.250 0.800
+ 2422 ca gly 253 49.611 -18.738 32.555 0.100 2.235
+ 2423 c gly 253 49.259 -17.394 33.153 0.600 1.870
+ 2424 o gly 253 49.620 -17.073 34.278 -0.550 1.550 0.000
+ 2425 n lys 254 48.541 -16.607 32.331 -0.400 1.830
+ 2426 h lys 254 48.219 -16.948 31.446 0.250 0.800
+ 2427 ca lys 254 48.179 -15.286 32.835 0.100 2.265
+ 2428 cb lys 254 48.331 -14.240 31.730 0.000 2.235
+ 2429 cg lys 254 49.090 -12.986 32.187 0.000 2.235
+ 2430 cd lys 254 48.345 -12.116 33.205 0.000 2.235
+ 2431 ce lys 254 49.140 -10.865 33.591 0.250 2.235
+ 2432 nz lys 254 48.316 -9.976 34.426 -0.300 1.650
+ 2433 hz1 lys 254 48.196 -10.377 35.378 0.350 0.600
+ 2434 hz2 lys 254 47.384 -9.857 33.980 0.350 0.600
+ 2435 hz3 lys 254 48.780 -9.048 34.502 0.350 0.600
+ 2436 c lys 254 46.813 -15.263 33.499 0.600 1.870
+ 2437 o lys 254 45.799 -14.892 32.919 -0.550 1.550 1.000
+ 2438 n val 255 46.865 -15.703 34.771 -0.400 1.830
+ 2439 h val 255 47.744 -15.968 35.167 0.250 0.800
+ 2440 ca val 255 45.644 -15.785 35.566 0.100 2.265
+ 2441 cb val 255 45.577 -17.105 36.351 0.000 2.265
+ 2442 cg1 val 255 44.151 -17.367 36.850 0.000 2.165
+ 2443 cg2 val 255 46.119 -18.293 35.550 0.000 2.165
+ 2444 c val 255 45.478 -14.604 36.509 0.600 1.870
+ 2445 o val 255 45.897 -14.619 37.662 -0.550 1.550 0.000
+ 2446 n arg 256 44.810 -13.577 35.954 -0.400 1.830
+ 2447 h arg 256 44.525 -13.628 34.997 0.250 0.800
+ 2448 ca arg 256 44.359 -12.485 36.815 0.100 2.265
+ 2449 cb arg 256 44.023 -11.271 35.941 0.000 2.235
+ 2450 cg arg 256 43.320 -10.124 36.669 0.000 2.235
+ 2451 cd arg 256 42.781 -9.072 35.700 0.100 2.235
+ 2452 ne arg 256 41.772 -8.249 36.364 -0.400 1.830
+ 2453 he arg 256 42.058 -7.551 37.021 0.300 0.800
+ 2454 cz arg 256 40.457 -8.498 36.164 0.500 1.870
+ 2455 nh1 arg 256 40.045 -9.397 35.268 -0.450 1.830
+ 2456 hh11 arg 256 40.702 -9.889 34.699 0.350 0.600
+ 2457 hh12 arg 256 39.067 -9.583 35.161 0.350 0.600
+ 2458 nh2 arg 256 39.553 -7.837 36.879 -0.450 1.830
+ 2459 hh21 arg 256 39.843 -7.173 37.568 0.350 0.600
+ 2460 hh22 arg 256 38.577 -8.005 36.732 0.350 0.600
+ 2461 c arg 256 43.162 -12.909 37.651 0.600 1.870
+ 2462 o arg 256 42.141 -13.341 37.133 -0.550 1.550 1.000
+ 2463 n phe 257 43.337 -12.752 38.975 -0.400 1.830
+ 2464 h phe 257 44.197 -12.400 39.346 0.250 0.800
+ 2465 ca phe 257 42.180 -12.993 39.834 0.100 2.265
+ 2466 cb phe 257 42.578 -13.682 41.139 0.000 2.235
+ 2467 cg phe 257 43.270 -15.001 40.904 0.000 2.040
+ 2468 cd1 phe 257 44.669 -15.083 41.076 0.000 1.990
+ 2469 cd2 phe 257 42.507 -16.132 40.542 0.000 1.990
+ 2470 ce1 phe 257 45.317 -16.321 40.901 0.000 1.990
+ 2471 ce2 phe 257 43.155 -17.368 40.367 0.000 1.990
+ 2472 cz phe 257 44.550 -17.454 40.556 0.000 1.990
+ 2473 c phe 257 41.457 -11.704 40.174 0.600 1.870
+ 2474 o phe 257 42.038 -10.773 40.721 -0.550 1.550 0.000
+ 2475 n pro 258 40.141 -11.687 39.840 -0.250 1.830
+ 2476 cd pro 258 39.391 -12.735 39.156 0.100 2.235
+ 2477 ca pro 258 39.307 -10.532 40.188 0.100 2.265
+ 2478 cb pro 258 38.012 -10.819 39.424 0.000 2.235
+ 2479 cg pro 258 37.933 -12.341 39.347 0.000 2.235
+ 2480 c pro 258 39.108 -10.391 41.688 0.600 1.870
+ 2481 o pro 258 39.309 -11.316 42.467 -0.550 1.550 0.000
+ 2482 n ser 259 38.725 -9.151 42.044 -0.400 1.830
+ 2483 h ser 259 38.545 -8.475 41.329 0.250 0.800
+ 2484 ca ser 259 38.715 -8.762 43.457 0.100 2.265
+ 2485 cb ser 259 38.536 -7.248 43.576 0.250 2.235
+ 2486 og ser 259 39.527 -6.588 42.783 -0.650 1.550
+ 2487 hg ser 259 39.516 -5.676 43.041 0.400 0.760
+ 2488 c ser 259 37.736 -9.472 44.380 0.600 1.870
+ 2489 o ser 259 37.944 -9.539 45.585 -0.550 1.550 0.000
+ 2490 n hsd 260 36.659 -9.999 43.764 -0.400 1.830
+ 2491 h hsd 260 36.569 -9.953 42.770 0.250 0.800
+ 2492 ca hsd 260 35.644 -10.669 44.581 0.100 2.265
+ 2493 cb hsd 260 34.255 -10.492 43.955 0.000 2.235
+ 2494 cg hsd 260 34.172 -11.164 42.600 0.100 2.040
+ 2495 nd1 hsd 260 34.736 -10.672 41.483 -0.400 1.720
+ 2496 ce1 hsd 260 34.433 -11.539 40.464 0.300 2.100
+ 2497 cd2 hsd 260 33.510 -12.355 42.280 0.100 2.100
+ 2498 ne2 hsd 260 33.681 -12.574 40.952 -0.400 1.720
+ 2499 he2 hsd 260 33.329 -13.332 40.439 0.300 0.800
+ 2500 c hsd 260 35.910 -12.125 44.946 0.600 1.870
+ 2501 o hsd 260 35.133 -12.759 45.649 -0.550 1.550 0.000
+ 2502 n phe 261 37.054 -12.623 44.439 -0.400 1.830
+ 2503 h phe 261 37.655 -12.054 43.880 0.250 0.800
+ 2504 ca phe 261 37.462 -13.978 44.805 0.100 2.265
+ 2505 cb phe 261 38.467 -14.535 43.783 0.000 2.235
+ 2506 cg phe 261 37.855 -14.984 42.466 0.000 2.040
+ 2507 cd1 phe 261 36.501 -14.733 42.140 0.000 1.990
+ 2508 cd2 phe 261 38.693 -15.678 41.567 0.000 1.990
+ 2509 ce1 phe 261 35.982 -15.192 40.914 0.000 1.990
+ 2510 ce2 phe 261 38.177 -16.140 40.340 0.000 1.990
+ 2511 cz phe 261 36.823 -15.899 40.029 0.000 1.990
+ 2512 c phe 261 38.082 -14.036 46.187 0.600 1.870
+ 2513 o phe 261 38.894 -13.200 46.566 -0.550 1.550 0.000
+ 2514 n ser 262 37.672 -15.095 46.915 -0.400 1.830
+ 2515 h ser 262 36.973 -15.709 46.549 0.250 0.800
+ 2516 ca ser 262 38.337 -15.363 48.192 0.100 2.265
+ 2517 cb ser 262 37.542 -16.377 49.023 0.250 2.235
+ 2518 og ser 262 37.470 -17.625 48.329 -0.650 1.550
+ 2519 hg ser 262 36.773 -17.532 47.691 0.400 0.760
+ 2520 c ser 262 39.765 -15.842 48.001 0.600 1.870
+ 2521 o ser 262 40.171 -16.184 46.898 -0.550 1.550 0.000
+ 2522 n ser 263 40.499 -15.860 49.131 -0.400 1.830
+ 2523 h ser 263 40.096 -15.572 50.000 0.250 0.800
+ 2524 ca ser 263 41.866 -16.383 49.078 0.100 2.265
+ 2525 cb ser 263 42.638 -15.965 50.325 0.250 2.235
+ 2526 og ser 263 42.594 -14.541 50.449 -0.650 1.550
+ 2527 hg ser 263 42.937 -14.184 49.641 0.400 0.760
+ 2528 c ser 263 41.958 -17.885 48.882 0.600 1.870
+ 2529 o ser 263 42.914 -18.410 48.326 -0.550 1.550 0.000
+ 2530 n asp 264 40.881 -18.541 49.350 -0.400 1.830
+ 2531 h asp 264 40.156 -18.033 49.815 0.250 0.800
+ 2532 ca asp 264 40.746 -19.990 49.206 0.100 2.265
+ 2533 cb asp 264 39.610 -20.490 50.107 0.000 2.235
+ 2534 cg asp 264 39.949 -20.366 51.585 0.140 1.870
+ 2535 od1 asp 264 40.386 -19.301 52.023 -0.570 1.660
+ 2536 od2 asp 264 39.762 -21.343 52.302 -0.570 1.660
+ 2537 c asp 264 40.510 -20.412 47.768 0.600 1.870
+ 2538 o asp 264 41.109 -21.351 47.257 -0.550 1.550 -1.000
+ 2539 n leu 265 39.622 -19.623 47.128 -0.400 1.830
+ 2540 h leu 265 39.165 -18.884 47.624 0.250 0.800
+ 2541 ca leu 265 39.387 -19.830 45.701 0.100 2.265
+ 2542 cb leu 265 38.136 -19.067 45.258 0.000 2.235
+ 2543 cg leu 265 37.678 -19.412 43.838 0.000 2.265
+ 2544 cd1 leu 265 37.455 -20.913 43.654 0.000 2.165
+ 2545 cd2 leu 265 36.460 -18.594 43.415 0.000 2.165
+ 2546 c leu 265 40.583 -19.483 44.829 0.600 1.870
+ 2547 o leu 265 40.915 -20.197 43.892 -0.550 1.550 0.000
+ 2548 n lys 266 41.240 -18.367 45.214 -0.400 1.830
+ 2549 h lys 266 40.880 -17.829 45.977 0.250 0.800
+ 2550 ca lys 266 42.482 -17.970 44.541 0.100 2.265
+ 2551 cb lys 266 43.089 -16.729 45.200 0.000 2.235
+ 2552 cg lys 266 42.485 -15.376 44.812 0.000 2.235
+ 2553 cd lys 266 43.041 -14.263 45.710 0.000 2.235
+ 2554 ce lys 266 42.594 -12.837 45.358 0.250 2.235
+ 2555 nz lys 266 43.280 -12.350 44.149 -0.300 1.650
+ 2556 hz1 lys 266 42.965 -12.911 43.335 0.350 0.600
+ 2557 hz2 lys 266 44.310 -12.446 44.261 0.350 0.600
+ 2558 hz3 lys 266 43.047 -11.348 43.984 0.350 0.600
+ 2559 c lys 266 43.533 -19.064 44.510 0.600 1.870
+ 2560 o lys 266 44.147 -19.326 43.485 -0.550 1.550 1.000
+ 2561 n asp 267 43.691 -19.697 45.692 -0.400 1.830
+ 2562 h asp 267 43.109 -19.465 46.473 0.250 0.800
+ 2563 ca asp 267 44.711 -20.735 45.829 0.100 2.265
+ 2564 cb asp 267 44.931 -21.035 47.315 0.000 2.235
+ 2565 cg asp 267 46.291 -21.671 47.519 0.140 1.870
+ 2566 od1 asp 267 47.291 -20.962 47.408 -0.570 1.660
+ 2567 od2 asp 267 46.343 -22.869 47.785 -0.570 1.660
+ 2568 c asp 267 44.441 -22.000 45.032 0.600 1.870
+ 2569 o asp 267 45.332 -22.587 44.430 -0.550 1.550 -1.000
+ 2570 n leu 268 43.144 -22.364 45.031 -0.400 1.830
+ 2571 h leu 268 42.488 -21.822 45.557 0.250 0.800
+ 2572 ca leu 268 42.704 -23.518 44.247 0.100 2.265
+ 2573 cb leu 268 41.232 -23.804 44.552 0.000 2.235
+ 2574 cg leu 268 40.706 -25.106 43.946 0.000 2.265
+ 2575 cd1 leu 268 41.470 -26.333 44.449 0.000 2.165
+ 2576 cd2 leu 268 39.199 -25.235 44.149 0.000 2.165
+ 2577 c leu 268 42.936 -23.371 42.752 0.600 1.870
+ 2578 o leu 268 43.316 -24.311 42.065 -0.550 1.550 0.000
+ 2579 n leu 269 42.708 -22.125 42.292 -0.400 1.830
+ 2580 h leu 269 42.417 -21.408 42.927 0.250 0.800
+ 2581 ca leu 269 42.926 -21.844 40.874 0.100 2.265
+ 2582 cb leu 269 42.067 -20.661 40.428 0.000 2.235
+ 2583 cg leu 269 40.566 -20.839 40.685 0.000 2.265
+ 2584 cd1 leu 269 39.785 -19.578 40.318 0.000 2.165
+ 2585 cd2 leu 269 39.989 -22.081 40.005 0.000 2.165
+ 2586 c leu 269 44.379 -21.649 40.464 0.600 1.870
+ 2587 o leu 269 44.716 -21.730 39.291 -0.550 1.550 0.000
+ 2588 n arg 270 45.236 -21.429 41.484 -0.400 1.830
+ 2589 h arg 270 44.889 -21.332 42.418 0.250 0.800
+ 2590 ca arg 270 46.681 -21.476 41.227 0.100 2.265
+ 2591 cb arg 270 47.458 -20.934 42.428 0.000 2.235
+ 2592 cg arg 270 47.198 -19.456 42.711 0.000 2.235
+ 2593 cd arg 270 47.850 -18.991 44.015 0.100 2.235
+ 2594 ne arg 270 47.526 -17.592 44.280 -0.400 1.830
+ 2595 he arg 270 47.671 -16.908 43.560 0.300 0.800
+ 2596 cz arg 270 47.057 -17.199 45.485 0.500 1.870
+ 2597 nh1 arg 270 46.859 -18.065 46.478 -0.450 1.830
+ 2598 hh11 arg 270 47.065 -19.040 46.357 0.350 0.600
+ 2599 hh12 arg 270 46.501 -17.758 47.359 0.350 0.600
+ 2600 nh2 arg 270 46.791 -15.910 45.682 -0.450 1.830
+ 2601 hh21 arg 270 46.942 -15.249 44.945 0.350 0.600
+ 2602 hh22 arg 270 46.443 -15.598 46.565 0.350 0.600
+ 2603 c arg 270 47.168 -22.882 40.918 0.600 1.870
+ 2604 o arg 270 47.997 -23.113 40.047 -0.550 1.550 1.000
+ 2605 n asn 271 46.582 -23.813 41.694 -0.400 1.830
+ 2606 h asn 271 45.893 -23.528 42.363 0.250 0.800
+ 2607 ca asn 271 46.965 -25.220 41.567 0.100 2.265
+ 2608 cb asn 271 46.691 -25.950 42.879 0.000 2.235
+ 2609 cg asn 271 47.563 -25.411 43.998 0.550 1.870
+ 2610 od1 asn 271 47.085 -24.890 44.997 -0.550 1.550
+ 2611 nd2 asn 271 48.880 -25.574 43.779 -0.600 1.830
+ 2612 hd21 asn 271 49.551 -25.258 44.450 0.300 0.800
+ 2613 hd22 asn 271 49.203 -26.012 42.941 0.300 0.800
+ 2614 c asn 271 46.321 -25.969 40.412 0.600 1.870
+ 2615 o asn 271 46.890 -26.904 39.860 -0.550 1.550 0.000
+ 2616 n leu 272 45.101 -25.508 40.072 -0.400 1.830
+ 2617 h leu 272 44.714 -24.715 40.543 0.250 0.800
+ 2618 ca leu 272 44.420 -26.133 38.939 0.100 2.265
+ 2619 cb leu 272 42.903 -26.099 39.119 0.000 2.235
+ 2620 cg leu 272 42.377 -27.066 40.180 0.000 2.265
+ 2621 cd1 leu 272 40.859 -26.952 40.323 0.000 2.165
+ 2622 cd2 leu 272 42.800 -28.510 39.905 0.000 2.165
+ 2623 c leu 272 44.822 -25.544 37.604 0.600 1.870
+ 2624 o leu 272 45.052 -26.258 36.634 -0.550 1.550 0.000
+ 2625 n leu 273 44.958 -24.198 37.616 -0.400 1.830
+ 2626 h leu 273 44.748 -23.671 38.440 0.250 0.800
+ 2627 ca leu 273 45.617 -23.580 36.463 0.100 2.265
+ 2628 cb leu 273 45.040 -22.207 36.078 0.000 2.235
+ 2629 cg leu 273 43.586 -22.160 35.586 0.000 2.265
+ 2630 cd1 leu 273 43.224 -23.351 34.695 0.000 2.165
+ 2631 cd2 leu 273 42.588 -21.923 36.720 0.000 2.165
+ 2632 c leu 273 47.122 -23.473 36.630 0.600 1.870
+ 2633 o leu 273 47.726 -22.420 36.463 -0.550 1.550 0.000
+ 2634 n gln 274 47.699 -24.645 36.953 -0.400 1.830
+ 2635 h gln 274 47.135 -25.462 37.079 0.250 0.800
+ 2636 ca gln 274 49.154 -24.722 36.956 0.100 2.265
+ 2637 cb gln 274 49.606 -25.611 38.116 0.000 2.235
+ 2638 cg gln 274 51.117 -25.852 38.190 0.000 2.235
+ 2639 cd gln 274 51.860 -24.553 38.396 0.550 1.870
+ 2640 oe1 gln 274 52.383 -23.949 37.467 -0.550 1.550
+ 2641 ne2 gln 274 51.891 -24.164 39.680 -0.600 1.830
+ 2642 he21 gln 274 51.418 -24.704 40.377 0.300 0.800
+ 2643 he22 gln 274 52.377 -23.335 39.955 0.300 0.800
+ 2644 c gln 274 49.651 -25.253 35.628 0.600 1.870
+ 2645 o gln 274 49.243 -26.317 35.190 -0.550 1.550 0.000
+ 2646 n val 275 50.544 -24.463 35.002 -0.400 1.830
+ 2647 h val 275 50.861 -23.629 35.454 0.250 0.800
+ 2648 ca val 275 51.047 -24.841 33.676 0.100 2.265
+ 2649 cb val 275 51.877 -23.683 33.090 0.000 2.265
+ 2650 cg1 val 275 52.448 -23.983 31.699 0.000 2.165
+ 2651 cg2 val 275 51.041 -22.400 33.059 0.000 2.165
+ 2652 c val 275 51.812 -26.163 33.657 0.600 1.870
+ 2653 o val 275 51.653 -26.992 32.768 -0.550 1.550 0.000
+ 2654 n asp 276 52.625 -26.324 34.718 -0.400 1.830
+ 2655 h asp 276 52.694 -25.603 35.409 0.250 0.800
+ 2656 ca asp 276 53.338 -27.586 34.901 0.100 2.265
+ 2657 cb asp 276 54.538 -27.322 35.819 0.000 2.235
+ 2658 cg asp 276 55.626 -28.368 35.658 0.140 1.870
+ 2659 od1 asp 276 55.327 -29.553 35.749 -0.570 1.660
+ 2660 od2 asp 276 56.776 -27.988 35.450 -0.570 1.660
+ 2661 c asp 276 52.439 -28.692 35.442 0.600 1.870
+ 2662 o asp 276 51.772 -28.539 36.458 -0.550 1.550 -1.000
+ 2663 n leu 277 52.452 -29.823 34.703 -0.400 1.830
+ 2664 h leu 277 53.064 -29.898 33.915 0.250 0.800
+ 2665 ca leu 277 51.584 -30.923 35.130 0.100 2.265
+ 2666 cb leu 277 51.151 -31.812 33.946 0.000 2.235
+ 2667 cg leu 277 52.216 -32.515 33.086 0.000 2.265
+ 2668 cd1 leu 277 52.928 -33.676 33.784 0.000 2.165
+ 2669 cd2 leu 277 51.597 -33.024 31.785 0.000 2.165
+ 2670 c leu 277 52.047 -31.725 36.338 0.600 1.870
+ 2671 o leu 277 51.244 -32.295 37.065 -0.550 1.550 0.000
+ 2672 n thr 278 53.382 -31.708 36.550 -0.400 1.830
+ 2673 h thr 278 53.996 -31.237 35.917 0.250 0.800
+ 2674 ca thr 278 53.895 -32.308 37.784 0.100 2.265
+ 2675 cb thr 278 55.357 -32.748 37.646 0.250 2.265
+ 2676 og1 thr 278 56.205 -31.646 37.307 -0.650 1.550
+ 2677 hg1 thr 278 55.811 -30.863 37.670 0.400 0.760
+ 2678 cg2 thr 278 55.522 -33.876 36.628 0.000 2.165
+ 2679 c thr 278 53.730 -31.459 39.033 0.600 1.870
+ 2680 o thr 278 54.024 -31.903 40.135 -0.550 1.550 0.000
+ 2681 n lys 279 53.238 -30.220 38.818 -0.400 1.830
+ 2682 h lys 279 53.082 -29.876 37.893 0.250 0.800
+ 2683 ca lys 279 52.844 -29.425 39.981 0.100 2.265
+ 2684 cb lys 279 53.706 -28.162 40.126 0.000 2.235
+ 2685 cg lys 279 54.953 -28.315 41.011 0.000 2.235
+ 2686 cd lys 279 56.104 -29.127 40.403 0.000 2.235
+ 2687 ce lys 279 56.743 -28.474 39.173 0.250 2.235
+ 2688 nz lys 279 57.401 -27.208 39.535 -0.300 1.650
+ 2689 hz1 lys 279 58.196 -27.398 40.178 0.350 0.600
+ 2690 hz2 lys 279 56.727 -26.568 40.000 0.350 0.600
+ 2691 hz3 lys 279 57.753 -26.758 38.665 0.350 0.600
+ 2692 c lys 279 51.365 -29.064 39.992 0.600 1.870
+ 2693 o lys 279 50.951 -28.060 40.562 -0.550 1.550 1.000
+ 2694 n arg 280 50.584 -29.936 39.327 -0.400 1.830
+ 2695 h arg 280 50.983 -30.765 38.935 0.250 0.800
+ 2696 ca arg 280 49.146 -29.678 39.241 0.100 2.265
+ 2697 cb arg 280 48.694 -29.880 37.788 0.000 2.235
+ 2698 cg arg 280 47.249 -29.488 37.457 0.000 2.235
+ 2699 cd arg 280 46.919 -29.675 35.974 0.100 2.235
+ 2700 ne arg 280 47.733 -28.778 35.154 -0.400 1.830
+ 2701 he arg 280 48.077 -27.931 35.555 0.300 0.800
+ 2702 cz arg 280 47.995 -29.015 33.852 0.500 1.870
+ 2703 nh1 arg 280 47.519 -30.087 33.224 -0.450 1.830
+ 2704 hh11 arg 280 46.926 -30.738 33.696 0.350 0.600
+ 2705 hh12 arg 280 47.763 -30.244 32.264 0.350 0.600
+ 2706 nh2 arg 280 48.757 -28.156 33.182 -0.450 1.830
+ 2707 hh21 arg 280 49.139 -27.358 33.650 0.350 0.600
+ 2708 hh22 arg 280 48.957 -28.304 32.211 0.350 0.600
+ 2709 c arg 280 48.357 -30.558 40.189 0.600 1.870
+ 2710 o arg 280 48.598 -31.754 40.292 -0.550 1.550 1.000
+ 2711 n phe 281 47.380 -29.914 40.860 -0.400 1.830
+ 2712 h phe 281 47.252 -28.931 40.725 0.250 0.800
+ 2713 ca phe 281 46.442 -30.702 41.667 0.100 2.265
+ 2714 cb phe 281 45.484 -29.793 42.444 0.000 2.235
+ 2715 cg phe 281 46.015 -29.314 43.784 0.000 2.040
+ 2716 cd1 phe 281 47.397 -29.320 44.086 0.000 1.990
+ 2717 cd2 phe 281 45.074 -28.839 44.723 0.000 1.990
+ 2718 ce1 phe 281 47.841 -28.837 45.333 0.000 1.990
+ 2719 ce2 phe 281 45.514 -28.353 45.969 0.000 1.990
+ 2720 cz phe 281 46.894 -28.353 46.260 0.000 1.990
+ 2721 c phe 281 45.633 -31.667 40.820 0.600 1.870
+ 2722 o phe 281 45.214 -31.357 39.711 -0.550 1.550 0.000
+ 2723 n gly 282 45.483 -32.877 41.385 -0.400 1.830
+ 2724 h gly 282 45.814 -33.075 42.308 0.250 0.800
+ 2725 ca gly 282 44.923 -33.928 40.541 0.100 2.235
+ 2726 c gly 282 45.983 -34.831 39.940 0.600 1.870
+ 2727 o gly 282 45.846 -36.048 39.907 -0.550 1.550 0.000
+ 2728 n asn 283 47.064 -34.166 39.479 -0.400 1.830
+ 2729 h asn 283 47.104 -33.166 39.531 0.250 0.800
+ 2730 ca asn 283 48.208 -34.930 38.980 0.100 2.265
+ 2731 cb asn 283 48.642 -34.370 37.619 0.000 2.235
+ 2732 cg asn 283 49.479 -35.367 36.829 0.550 1.870
+ 2733 od1 asn 283 50.537 -35.050 36.299 -0.550 1.550
+ 2734 nd2 asn 283 48.937 -36.597 36.759 -0.600 1.830
+ 2735 hd21 asn 283 49.395 -37.310 36.231 0.300 0.800
+ 2736 hd22 asn 283 48.080 -36.822 37.221 0.300 0.800
+ 2737 c asn 283 49.381 -35.040 39.950 0.600 1.870
+ 2738 o asn 283 50.475 -35.460 39.591 -0.550 1.550 0.000
+ 2739 n leu 284 49.104 -34.657 41.212 -0.400 1.830
+ 2740 h leu 284 48.195 -34.331 41.466 0.250 0.800
+ 2741 ca leu 284 50.122 -34.892 42.234 0.100 2.265
+ 2742 cb leu 284 50.000 -33.858 43.355 0.000 2.235
+ 2743 cg leu 284 50.427 -32.450 42.937 0.000 2.265
+ 2744 cd1 leu 284 50.212 -31.438 44.058 0.000 2.165
+ 2745 cd2 leu 284 51.867 -32.414 42.431 0.000 2.165
+ 2746 c leu 284 50.064 -36.311 42.773 0.600 1.870
+ 2747 o leu 284 49.301 -37.145 42.303 -0.550 1.550 0.000
+ 2748 n lys 285 50.918 -36.550 43.788 -0.400 1.830
+ 2749 h lys 285 51.497 -35.820 44.152 0.250 0.800
+ 2750 ca lys 285 50.977 -37.905 44.338 0.100 2.265
+ 2751 cb lys 285 52.341 -38.119 45.011 0.000 2.235
+ 2752 cg lys 285 52.679 -39.584 45.323 0.000 2.235
+ 2753 cd lys 285 54.136 -39.781 45.761 0.000 2.235
+ 2754 ce lys 285 55.133 -39.494 44.631 0.250 2.235
+ 2755 nz lys 285 56.506 -39.628 45.137 -0.300 1.650
+ 2756 hz1 lys 285 56.652 -40.590 45.504 0.350 0.600
+ 2757 hz2 lys 285 56.650 -38.939 45.903 0.350 0.600
+ 2758 hz3 lys 285 57.188 -39.444 44.374 0.350 0.600
+ 2759 c lys 285 49.795 -38.281 45.226 0.600 1.870
+ 2760 o lys 285 49.438 -39.446 45.352 -0.550 1.550 1.000
+ 2761 n asn 286 49.167 -37.231 45.794 -0.400 1.830
+ 2762 h asn 286 49.515 -36.299 45.685 0.250 0.800
+ 2763 ca asn 286 47.880 -37.480 46.446 0.100 2.265
+ 2764 cb asn 286 47.803 -36.692 47.763 0.000 2.235
+ 2765 cg asn 286 46.769 -37.263 48.723 0.550 1.870
+ 2766 od1 asn 286 46.042 -36.536 49.387 -0.550 1.550
+ 2767 nd2 asn 286 46.736 -38.609 48.779 -0.600 1.830
+ 2768 hd21 asn 286 47.364 -39.177 48.247 0.300 0.800
+ 2769 hd22 asn 286 46.066 -39.064 49.366 0.300 0.800
+ 2770 c asn 286 46.668 -37.264 45.540 0.600 1.870
+ 2771 o asn 286 45.544 -37.622 45.872 -0.550 1.550 0.000
+ 2772 n gly 287 46.972 -36.694 44.354 -0.400 1.830
+ 2773 h gly 287 47.892 -36.338 44.194 0.250 0.800
+ 2774 ca gly 287 46.000 -36.649 43.264 0.100 2.235
+ 2775 c gly 287 44.747 -35.841 43.518 0.600 1.870
+ 2776 o gly 287 44.769 -34.650 43.807 -0.550 1.550 0.000
+ 2777 n val 288 43.638 -36.590 43.378 -0.400 1.830
+ 2778 h val 288 43.745 -37.561 43.167 0.250 0.800
+ 2779 ca val 288 42.305 -36.012 43.550 0.100 2.265
+ 2780 cb val 288 41.253 -37.023 43.047 0.000 2.265
+ 2781 cg1 val 288 41.246 -38.327 43.855 0.000 2.165
+ 2782 cg2 val 288 39.863 -36.391 42.914 0.000 2.165
+ 2783 c val 288 42.018 -35.521 44.967 0.600 1.870
+ 2784 o val 288 41.257 -34.586 45.186 -0.550 1.550 0.000
+ 2785 n asn 289 42.706 -36.185 45.923 -0.400 1.830
+ 2786 h asn 289 43.342 -36.914 45.671 0.250 0.800
+ 2787 ca asn 289 42.556 -35.806 47.327 0.100 2.265
+ 2788 cb asn 289 43.057 -36.905 48.274 0.000 2.235
+ 2789 cg asn 289 42.488 -38.268 47.925 0.550 1.870
+ 2790 od1 asn 289 41.316 -38.565 48.121 -0.550 1.550
+ 2791 nd2 asn 289 43.403 -39.100 47.399 -0.600 1.830
+ 2792 hd21 asn 289 43.152 -40.033 47.141 0.300 0.800
+ 2793 hd22 asn 289 44.346 -38.797 47.255 0.300 0.800
+ 2794 c asn 289 43.181 -34.475 47.709 0.600 1.870
+ 2795 o asn 289 42.818 -33.894 48.721 -0.550 1.550 0.000
+ 2796 n asp 290 44.101 -33.984 46.847 -0.400 1.830
+ 2797 h asp 290 44.400 -34.518 46.055 0.250 0.800
+ 2798 ca asp 290 44.594 -32.613 47.046 0.100 2.265
+ 2799 cb asp 290 45.792 -32.299 46.137 0.000 2.235
+ 2800 cg asp 290 46.993 -33.181 46.425 0.140 1.870
+ 2801 od1 asp 290 47.599 -33.035 47.486 -0.570 1.660
+ 2802 od2 asp 290 47.328 -34.000 45.575 -0.570 1.660
+ 2803 c asp 290 43.527 -31.545 46.832 0.600 1.870
+ 2804 o asp 290 43.560 -30.463 47.406 -0.550 1.550 -1.000
+ 2805 n ile 291 42.561 -31.924 45.972 -0.400 1.830
+ 2806 h ile 291 42.584 -32.846 45.587 0.250 0.800
+ 2807 ca ile 291 41.426 -31.040 45.703 0.100 2.265
+ 2808 cb ile 291 40.868 -31.323 44.300 0.000 2.265
+ 2809 cg2 ile 291 39.824 -30.266 43.913 0.000 2.165
+ 2810 cg1 ile 291 41.995 -31.383 43.264 0.000 2.235
+ 2811 cd1 ile 291 41.514 -31.894 41.907 0.000 2.165
+ 2812 c ile 291 40.337 -31.176 46.756 0.600 1.870
+ 2813 o ile 291 39.732 -30.208 47.202 -0.550 1.550 0.000
+ 2814 n lys 292 40.134 -32.449 47.150 -0.400 1.830
+ 2815 h lys 292 40.708 -33.185 46.788 0.250 0.800
+ 2816 ca lys 292 39.095 -32.735 48.140 0.100 2.265
+ 2817 cb lys 292 38.735 -34.224 48.095 0.000 2.235
+ 2818 cg lys 292 38.387 -34.656 46.666 0.000 2.235
+ 2819 cd lys 292 38.102 -36.148 46.487 0.000 2.235
+ 2820 ce lys 292 36.788 -36.596 47.125 0.250 2.235
+ 2821 nz lys 292 36.572 -38.021 46.830 -0.300 1.650
+ 2822 hz1 lys 292 37.342 -38.578 47.249 0.350 0.600
+ 2823 hz2 lys 292 36.583 -38.182 45.800 0.350 0.600
+ 2824 hz3 lys 292 35.663 -38.344 47.215 0.350 0.600
+ 2825 c lys 292 39.421 -32.279 49.552 0.600 1.870
+ 2826 o lys 292 38.538 -31.988 50.350 -0.550 1.550 1.000
+ 2827 n asn 293 40.742 -32.208 49.811 -0.400 1.830
+ 2828 h asn 293 41.411 -32.431 49.101 0.250 0.800
+ 2829 ca asn 293 41.177 -31.732 51.124 0.100 2.265
+ 2830 cb asn 293 42.403 -32.502 51.624 0.000 2.235
+ 2831 cg asn 293 42.118 -33.989 51.729 0.550 1.870
+ 2832 od1 asn 293 41.015 -34.432 52.034 -0.550 1.550
+ 2833 nd2 asn 293 43.196 -34.745 51.461 -0.600 1.830
+ 2834 hd21 asn 293 44.066 -34.323 51.203 0.300 0.800
+ 2835 hd22 asn 293 43.146 -35.742 51.503 0.300 0.800
+ 2836 c asn 293 41.453 -30.238 51.183 0.600 1.870
+ 2837 o asn 293 41.784 -29.692 52.228 -0.550 1.550 0.000
+ 2838 n hsd 294 41.291 -29.594 50.006 -0.400 1.830
+ 2839 h hsd 294 41.022 -30.089 49.180 0.250 0.800
+ 2840 ca hsd 294 41.507 -28.148 49.946 0.100 2.265
+ 2841 cb hsd 294 41.494 -27.677 48.481 0.000 2.235
+ 2842 cg hsd 294 42.170 -26.332 48.339 0.100 2.040
+ 2843 nd1 hsd 294 41.513 -25.160 48.377 -0.400 1.720
+ 2844 ce1 hsd 294 42.447 -24.166 48.237 0.300 2.100
+ 2845 cd2 hsd 294 43.536 -26.078 48.169 0.100 2.100
+ 2846 ne2 hsd 294 43.690 -24.731 48.108 -0.400 1.720
+ 2847 he2 hsd 294 44.536 -24.245 48.016 0.300 0.800
+ 2848 c hsd 294 40.519 -27.374 50.807 0.600 1.870
+ 2849 o hsd 294 39.391 -27.793 51.042 -0.550 1.550 0.000
+ 2850 n lys 295 41.025 -26.223 51.283 -0.400 1.830
+ 2851 h lys 295 41.934 -25.928 50.993 0.250 0.800
+ 2852 ca lys 295 40.245 -25.397 52.201 0.100 2.265
+ 2853 cb lys 295 41.122 -24.285 52.764 0.000 2.235
+ 2854 cg lys 295 42.286 -24.768 53.628 0.000 2.235
+ 2855 cd lys 295 43.085 -23.578 54.158 0.000 2.235
+ 2856 ce lys 295 42.205 -22.634 54.981 0.250 2.235
+ 2857 nz lys 295 43.000 -21.470 55.386 -0.300 1.650
+ 2858 hz1 lys 295 43.301 -20.946 54.540 0.350 0.600
+ 2859 hz2 lys 295 43.832 -21.796 55.917 0.350 0.600
+ 2860 hz3 lys 295 42.421 -20.852 55.988 0.350 0.600
+ 2861 c lys 295 38.969 -24.810 51.622 0.600 1.870
+ 2862 o lys 295 38.000 -24.557 52.325 -0.550 1.550 1.000
+ 2863 n trp 296 39.001 -24.636 50.284 -0.400 1.830
+ 2864 h trp 296 39.833 -24.821 49.762 0.250 0.800
+ 2865 ca trp 296 37.776 -24.211 49.610 0.100 2.265
+ 2866 cb trp 296 38.074 -23.841 48.156 0.000 2.235
+ 2867 cg trp 296 36.966 -22.960 47.629 -0.030 2.040
+ 2868 cd2 trp 296 36.106 -23.195 46.497 0.100 2.040
+ 2869 ce2 trp 296 35.228 -22.065 46.389 -0.040 2.040
+ 2870 ce3 trp 296 36.008 -24.256 45.573 -0.030 1.990
+ 2871 cd1 trp 296 36.571 -21.715 48.139 0.060 2.100
+ 2872 ne1 trp 296 35.552 -21.185 47.416 -0.360 1.720
+ 2873 he1 trp 296 35.136 -20.312 47.574 0.300 0.800
+ 2874 cz2 trp 296 34.270 -22.013 45.353 0.000 1.990
+ 2875 cz3 trp 296 35.047 -24.194 44.541 0.000 1.990
+ 2876 ch2 trp 296 34.184 -23.079 44.431 0.000 1.990
+ 2877 c trp 296 36.637 -25.215 49.704 0.600 1.870
+ 2878 o trp 296 35.476 -24.853 49.846 -0.550 1.550 0.000
+ 2879 n phe 297 37.037 -26.502 49.656 -0.400 1.830
+ 2880 h phe 297 38.012 -26.728 49.598 0.250 0.800
+ 2881 ca phe 297 36.027 -27.548 49.805 0.100 2.265
+ 2882 cb phe 297 36.344 -28.735 48.892 0.000 2.235
+ 2883 cg phe 297 36.105 -28.398 47.437 0.000 2.040
+ 2884 cd1 phe 297 34.783 -28.370 46.940 0.000 1.990
+ 2885 cd2 phe 297 37.208 -28.147 46.591 0.000 1.990
+ 2886 ce1 phe 297 34.560 -28.110 45.574 0.000 1.990
+ 2887 ce2 phe 297 36.985 -27.887 45.224 0.000 1.990
+ 2888 cz phe 297 35.664 -27.880 44.727 0.000 1.990
+ 2889 c phe 297 35.807 -28.036 51.229 0.600 1.870
+ 2890 o phe 297 35.276 -29.116 51.450 -0.550 1.550 0.000
+ 2891 n ala 298 36.220 -27.182 52.194 -0.400 1.830
+ 2892 h ala 298 36.666 -26.317 51.957 0.250 0.800
+ 2893 ca ala 298 36.010 -27.545 53.599 0.100 2.265
+ 2894 cb ala 298 36.734 -26.563 54.519 0.000 2.165
+ 2895 c ala 298 34.561 -27.644 54.053 0.600 1.870
+ 2896 o ala 298 34.242 -28.315 55.026 -0.550 1.550 0.000
+ 2897 n thr 299 33.683 -26.963 53.289 -0.400 1.830
+ 2898 h thr 299 34.001 -26.431 52.506 0.250 0.800
+ 2899 ca thr 299 32.256 -27.051 53.608 0.100 2.265
+ 2900 cb thr 299 31.587 -25.688 53.417 0.250 2.265
+ 2901 og1 thr 299 31.603 -25.312 52.032 -0.650 1.550
+ 2902 hg1 thr 299 31.112 -25.979 51.569 0.400 0.760
+ 2903 cg2 thr 299 32.241 -24.596 54.267 0.000 2.165
+ 2904 c thr 299 31.491 -28.109 52.822 0.600 1.870
+ 2905 o thr 299 30.272 -28.056 52.712 -0.550 1.550 0.000
+ 2906 n thr 300 32.264 -29.044 52.239 -0.400 1.830
+ 2907 h thr 300 33.239 -29.118 52.440 0.250 0.800
+ 2908 ca thr 300 31.635 -29.940 51.276 0.100 2.265
+ 2909 cb thr 300 32.405 -29.886 49.946 0.250 2.265
+ 2910 og1 thr 300 32.523 -28.527 49.508 -0.650 1.550
+ 2911 hg1 thr 300 33.038 -28.071 50.162 0.400 0.760
+ 2912 cg2 thr 300 31.766 -30.750 48.855 0.000 2.165
+ 2913 c thr 300 31.515 -31.365 51.774 0.600 1.870
+ 2914 o thr 300 32.502 -32.065 51.960 -0.550 1.550 0.000
+ 2915 n asp 301 30.241 -31.774 51.943 -0.400 1.830
+ 2916 h asp 301 29.473 -31.145 51.825 0.250 0.800
+ 2917 ca asp 301 30.021 -33.207 52.118 0.100 2.265
+ 2918 cb asp 301 28.796 -33.474 53.014 0.000 2.235
+ 2919 cg asp 301 28.641 -34.938 53.440 0.140 1.870
+ 2920 od1 asp 301 29.394 -35.797 52.985 -0.570 1.660
+ 2921 od2 asp 301 27.744 -35.213 54.236 -0.570 1.660
+ 2922 c asp 301 29.927 -33.908 50.778 0.600 1.870
+ 2923 o asp 301 28.931 -33.856 50.066 -0.550 1.550 -1.000
+ 2924 n trp 302 31.052 -34.584 50.493 -0.400 1.830
+ 2925 h trp 302 31.798 -34.548 51.158 0.250 0.800
+ 2926 ca trp 302 31.190 -35.353 49.256 0.100 2.265
+ 2927 cb trp 302 32.631 -35.858 49.110 0.000 2.235
+ 2928 cg trp 302 33.602 -34.699 49.115 -0.030 2.040
+ 2929 cd2 trp 302 34.025 -33.893 47.997 0.100 2.040
+ 2930 ce2 trp 302 34.943 -32.912 48.501 -0.040 2.040
+ 2931 ce3 trp 302 33.706 -33.925 46.625 -0.030 1.990
+ 2932 cd1 trp 302 34.285 -34.168 50.222 0.060 2.100
+ 2933 ne1 trp 302 35.072 -33.120 49.867 -0.360 1.720
+ 2934 he1 trp 302 35.638 -32.599 50.474 0.300 0.800
+ 2935 cz2 trp 302 35.526 -31.981 47.617 0.000 1.990
+ 2936 cz3 trp 302 34.297 -32.988 45.753 0.000 1.990
+ 2937 ch2 trp 302 35.201 -32.020 46.243 0.000 1.990
+ 2938 c trp 302 30.217 -36.512 49.142 0.600 1.870
+ 2939 o trp 302 29.733 -36.844 48.067 -0.550 1.550 0.000
+ 2940 n ile 303 29.942 -37.103 50.322 -0.400 1.830
+ 2941 h ile 303 30.319 -36.724 51.170 0.250 0.800
+ 2942 ca ile 303 29.029 -38.246 50.360 0.100 2.265
+ 2943 cb ile 303 29.253 -39.048 51.656 0.000 2.265
+ 2944 cg2 ile 303 28.438 -40.347 51.653 0.000 2.165
+ 2945 cg1 ile 303 30.742 -39.358 51.869 0.000 2.235
+ 2946 cd1 ile 303 31.366 -40.238 50.779 0.000 2.165
+ 2947 c ile 303 27.567 -37.844 50.190 0.600 1.870
+ 2948 o ile 303 26.759 -38.556 49.603 -0.550 1.550 0.000
+ 2949 n ala 304 27.276 -36.638 50.718 -0.400 1.830
+ 2950 h ala 304 27.983 -36.101 51.182 0.250 0.800
+ 2951 ca ala 304 25.915 -36.127 50.575 0.100 2.265
+ 2952 cb ala 304 25.691 -34.914 51.474 0.000 2.165
+ 2953 c ala 304 25.530 -35.764 49.155 0.600 1.870
+ 2954 o ala 304 24.461 -36.121 48.679 -0.550 1.550 0.000
+ 2955 n ile 305 26.475 -35.071 48.484 -0.400 1.830
+ 2956 h ile 305 27.326 -34.829 48.951 0.250 0.800
+ 2957 ca ile 305 26.242 -34.714 47.081 0.100 2.265
+ 2958 cb ile 305 27.327 -33.747 46.576 0.000 2.265
+ 2959 cg2 ile 305 27.102 -33.412 45.098 0.000 2.165
+ 2960 cg1 ile 305 27.295 -32.463 47.412 0.000 2.235
+ 2961 cd1 ile 305 28.209 -31.352 46.890 0.000 2.165
+ 2962 c ile 305 26.075 -35.916 46.160 0.600 1.870
+ 2963 o ile 305 25.177 -35.957 45.326 -0.550 1.550 0.000
+ 2964 n tyr 306 26.950 -36.918 46.399 -0.400 1.830
+ 2965 h tyr 306 27.677 -36.789 47.074 0.250 0.800
+ 2966 ca tyr 306 26.812 -38.206 45.710 0.100 2.265
+ 2967 cb tyr 306 27.937 -39.144 46.181 0.000 2.235
+ 2968 cg tyr 306 27.853 -40.491 45.496 0.000 2.040
+ 2969 cd1 tyr 306 28.263 -40.610 44.153 0.000 1.990
+ 2970 ce1 tyr 306 28.110 -41.847 43.507 0.000 1.990
+ 2971 cd2 tyr 306 27.341 -41.586 46.223 0.000 1.990
+ 2972 ce2 tyr 306 27.185 -42.820 45.574 0.000 1.990
+ 2973 cz tyr 306 27.554 -42.930 44.219 0.250 2.040
+ 2974 oh tyr 306 27.357 -44.132 43.571 -0.650 1.550
+ 2975 hh tyr 306 27.663 -44.070 42.675 0.400 0.760
+ 2976 c tyr 306 25.438 -38.862 45.834 0.600 1.870
+ 2977 o tyr 306 24.943 -39.486 44.902 -0.550 1.550 0.000
+ 2978 n gln 307 24.849 -38.675 47.033 -0.400 1.830
+ 2979 h gln 307 25.303 -38.122 47.734 0.250 0.800
+ 2980 ca gln 307 23.524 -39.253 47.257 0.100 2.265
+ 2981 cb gln 307 23.483 -39.941 48.620 0.000 2.235
+ 2982 cg gln 307 24.594 -40.972 48.812 0.000 2.235
+ 2983 cd gln 307 24.511 -41.534 50.211 0.550 1.870
+ 2984 oe1 gln 307 24.024 -42.635 50.439 -0.550 1.550
+ 2985 ne2 gln 307 25.019 -40.718 51.148 -0.600 1.830
+ 2986 he21 gln 307 25.410 -39.829 50.900 0.300 0.800
+ 2987 he22 gln 307 25.009 -40.999 52.106 0.300 0.800
+ 2988 c gln 307 22.364 -38.279 47.121 0.600 1.870
+ 2989 o gln 307 21.271 -38.528 47.613 -0.550 1.550 0.000
+ 2990 n arg 308 22.657 -37.148 46.440 -0.400 1.830
+ 2991 h arg 308 23.576 -37.043 46.060 0.250 0.800
+ 2992 ca arg 308 21.666 -36.093 46.193 0.100 2.265
+ 2993 cb arg 308 20.774 -36.453 44.996 0.000 2.235
+ 2994 cg arg 308 21.565 -36.558 43.686 0.000 2.235
+ 2995 cd arg 308 20.661 -36.841 42.484 0.100 2.235
+ 2996 ne arg 308 21.421 -36.860 41.237 -0.400 1.830
+ 2997 he arg 308 22.171 -37.514 41.117 0.300 0.800
+ 2998 cz arg 308 21.135 -35.993 40.240 0.500 1.870
+ 2999 nh1 arg 308 20.124 -35.137 40.350 -0.450 1.830
+ 3000 hh11 arg 308 19.537 -35.132 41.159 0.350 0.600
+ 3001 hh12 arg 308 19.946 -34.480 39.611 0.350 0.600
+ 3002 nh2 arg 308 21.868 -35.991 39.130 -0.450 1.830
+ 3003 hh21 arg 308 22.609 -36.652 39.000 0.350 0.600
+ 3004 hh22 arg 308 21.676 -35.318 38.412 0.350 0.600
+ 3005 c arg 308 20.861 -35.614 47.398 0.600 1.870
+ 3006 o arg 308 19.639 -35.554 47.390 -0.550 1.550 1.000
+ 3007 n lys 309 21.640 -35.285 48.445 -0.400 1.830
+ 3008 h lys 309 22.630 -35.293 48.317 0.250 0.800
+ 3009 ca lys 309 21.070 -34.902 49.737 0.100 2.265
+ 3010 cb lys 309 21.847 -35.586 50.859 0.000 2.235
+ 3011 cg lys 309 21.747 -37.113 50.882 0.000 2.235
+ 3012 cd lys 309 22.825 -37.735 51.773 0.000 2.235
+ 3013 ce lys 309 22.856 -37.173 53.195 0.250 2.235
+ 3014 nz lys 309 24.007 -37.745 53.908 -0.300 1.650
+ 3015 hz1 lys 309 24.022 -37.395 54.888 0.350 0.600
+ 3016 hz2 lys 309 24.885 -37.457 53.429 0.350 0.600
+ 3017 hz3 lys 309 23.925 -38.781 53.908 0.350 0.600
+ 3018 c lys 309 21.063 -33.407 50.004 0.600 1.870
+ 3019 o lys 309 20.253 -32.900 50.770 -0.550 1.550 1.000
+ 3020 n val 310 22.029 -32.731 49.350 -0.400 1.830
+ 3021 h val 310 22.597 -33.194 48.670 0.250 0.800
+ 3022 ca val 310 22.193 -31.295 49.576 0.100 2.265
+ 3023 cb val 310 23.625 -30.872 49.197 0.000 2.265
+ 3024 cg1 val 310 23.904 -29.375 49.382 0.000 2.165
+ 3025 cg2 val 310 24.636 -31.703 49.984 0.000 2.165
+ 3026 c val 310 21.166 -30.464 48.829 0.600 1.870
+ 3027 o val 310 20.896 -30.665 47.651 -0.550 1.550 0.000
+ 3028 n glu 311 20.630 -29.493 49.593 -0.400 1.830
+ 3029 h glu 311 20.888 -29.442 50.557 0.250 0.800
+ 3030 ca glu 311 19.779 -28.468 48.993 0.100 2.265
+ 3031 cb glu 311 19.199 -27.591 50.111 0.000 2.235
+ 3032 cg glu 311 17.829 -26.952 49.832 0.000 2.235
+ 3033 cd glu 311 17.894 -25.945 48.699 0.140 1.870
+ 3034 oe1 glu 311 18.417 -24.853 48.910 -0.570 1.660
+ 3035 oe2 glu 311 17.414 -26.258 47.612 -0.570 1.660
+ 3036 c glu 311 20.521 -27.642 47.953 0.600 1.870
+ 3037 o glu 311 21.550 -27.034 48.224 -0.550 1.550 -1.000
+ 3038 n ala 312 19.959 -27.699 46.732 -0.400 1.830
+ 3039 h ala 312 19.050 -28.104 46.622 0.250 0.800
+ 3040 ca ala 312 20.662 -27.088 45.608 0.100 2.265
+ 3041 cb ala 312 20.386 -27.879 44.330 0.000 2.165
+ 3042 c ala 312 20.298 -25.630 45.393 0.600 1.870
+ 3043 o ala 312 19.135 -25.279 45.233 -0.550 1.550 0.000
+ 3044 n pro 313 21.365 -24.783 45.402 -0.250 1.830
+ 3045 cd pro 313 22.767 -25.161 45.563 0.100 2.235
+ 3046 ca pro 313 21.193 -23.324 45.316 0.100 2.265
+ 3047 cb pro 313 22.635 -22.817 45.236 0.000 2.235
+ 3048 cg pro 313 23.461 -23.870 45.967 0.000 2.235
+ 3049 c pro 313 20.309 -22.803 44.192 0.600 1.870
+ 3050 o pro 313 19.586 -21.826 44.351 -0.550 1.550 0.000
+ 3051 n phe 314 20.392 -23.518 43.054 -0.400 1.830
+ 3052 h phe 314 21.034 -24.281 42.982 0.250 0.800
+ 3053 ca phe 314 19.526 -23.148 41.938 0.100 2.265
+ 3054 cb phe 314 20.329 -22.365 40.890 0.000 2.235
+ 3055 cg phe 314 19.479 -21.967 39.703 0.000 2.040
+ 3056 cd1 phe 314 18.386 -21.088 39.877 0.000 1.990
+ 3057 cd2 phe 314 19.800 -22.497 38.435 0.000 1.990
+ 3058 ce1 phe 314 17.589 -20.748 38.767 0.000 1.990
+ 3059 ce2 phe 314 19.005 -22.156 37.326 0.000 1.990
+ 3060 cz phe 314 17.904 -21.291 37.504 0.000 1.990
+ 3061 c phe 314 18.816 -24.335 41.321 0.600 1.870
+ 3062 o phe 314 19.424 -25.245 40.773 -0.550 1.550 0.000
+ 3063 n ile 315 17.478 -24.247 41.416 -0.400 1.830
+ 3064 h ile 315 17.066 -23.499 41.936 0.250 0.800
+ 3065 ca ile 315 16.639 -25.209 40.703 0.100 2.265
+ 3066 cb ile 315 15.732 -25.952 41.703 0.000 2.265
+ 3067 cg2 ile 315 14.858 -26.992 40.991 0.000 2.165
+ 3068 cg1 ile 315 16.580 -26.624 42.790 0.000 2.235
+ 3069 cd1 ile 315 15.759 -27.292 43.893 0.000 2.165
+ 3070 c ile 315 15.827 -24.490 39.633 0.600 1.870
+ 3071 o ile 315 15.023 -23.617 39.938 -0.550 1.550 0.000
+ 3072 n pro 316 16.080 -24.879 38.349 -0.250 1.830
+ 3073 cd pro 316 17.039 -25.895 37.922 0.100 2.235
+ 3074 ca pro 316 15.400 -24.235 37.211 0.100 2.265
+ 3075 cb pro 316 15.968 -24.983 35.998 0.000 2.235
+ 3076 cg pro 316 17.305 -25.560 36.459 0.000 2.235
+ 3077 c pro 316 13.881 -24.303 37.271 0.600 1.870
+ 3078 o pro 316 13.308 -25.214 37.855 -0.550 1.550 0.000
+ 3079 n lys 317 13.250 -23.289 36.645 -0.400 1.830
+ 3080 h lys 317 13.761 -22.585 36.151 0.250 0.800
+ 3081 ca lys 317 11.787 -23.321 36.641 0.100 2.265
+ 3082 cb lys 317 11.213 -21.895 36.674 0.000 2.235
+ 3083 cg lys 317 9.696 -21.831 36.913 0.000 2.235
+ 3084 cd lys 317 9.280 -22.468 38.244 0.000 2.235
+ 3085 ce lys 317 7.767 -22.492 38.482 0.250 2.235
+ 3086 nz lys 317 7.104 -23.304 37.452 -0.300 1.650
+ 3087 hz1 lys 317 7.570 -24.232 37.379 0.350 0.600
+ 3088 hz2 lys 317 7.170 -22.830 36.529 0.350 0.600
+ 3089 hz3 lys 317 6.104 -23.447 37.698 0.350 0.600
+ 3090 c lys 317 11.213 -24.136 35.492 0.600 1.870
+ 3091 o lys 317 11.601 -23.987 34.340 -0.550 1.550 1.000
+ 3092 n phe 318 10.273 -25.021 35.885 -0.400 1.830
+ 3093 h phe 318 10.025 -25.080 36.851 0.250 0.800
+ 3094 ca phe 318 9.639 -25.901 34.903 0.100 2.265
+ 3095 cb phe 318 9.918 -27.375 35.210 0.000 2.235
+ 3096 cg phe 318 11.391 -27.615 35.439 0.000 2.040
+ 3097 cd1 phe 318 12.293 -27.540 34.355 0.000 1.990
+ 3098 cd2 phe 318 11.837 -27.917 36.744 0.000 1.990
+ 3099 ce1 phe 318 13.662 -27.769 34.585 0.000 1.990
+ 3100 ce2 phe 318 13.208 -28.146 36.969 0.000 1.990
+ 3101 cz phe 318 14.108 -28.072 35.887 0.000 1.990
+ 3102 c phe 318 8.142 -25.709 34.856 0.600 1.870
+ 3103 o phe 318 7.526 -25.261 35.814 -0.550 1.550 0.000
+ 3104 n lys 319 7.572 -26.083 33.701 -0.400 1.830
+ 3105 h lys 319 8.107 -26.465 32.947 0.250 0.800
+ 3106 ca lys 319 6.117 -25.976 33.634 0.100 2.265
+ 3107 cb lys 319 5.685 -25.304 32.332 0.000 2.235
+ 3108 cg lys 319 6.339 -23.932 32.157 0.000 2.235
+ 3109 cd lys 319 6.098 -23.339 30.772 0.000 2.235
+ 3110 ce lys 319 6.886 -22.048 30.562 0.250 2.235
+ 3111 nz lys 319 6.720 -21.608 29.173 -0.300 1.650
+ 3112 hz1 lys 319 5.719 -21.396 28.979 0.350 0.600
+ 3113 hz2 lys 319 7.047 -22.370 28.541 0.350 0.600
+ 3114 hz3 lys 319 7.291 -20.754 29.016 0.350 0.600
+ 3115 c lys 319 5.428 -27.312 33.815 0.600 1.870
+ 3116 o lys 319 4.373 -27.421 34.427 -0.550 1.550 1.000
+ 3117 n gly 320 6.112 -28.327 33.259 -0.400 1.830
+ 3118 h gly 320 6.977 -28.151 32.793 0.250 0.800
+ 3119 ca gly 320 5.617 -29.691 33.398 0.100 2.235
+ 3120 c gly 320 6.350 -30.655 32.487 0.600 1.870
+ 3121 o gly 320 7.456 -30.397 32.025 -0.550 1.550 0.000
+ 3122 n pro 321 5.666 -31.800 32.234 -0.250 1.830
+ 3123 cd pro 321 4.347 -32.153 32.756 0.100 2.235
+ 3124 ca pro 321 6.239 -32.841 31.371 0.100 2.265
+ 3125 cb pro 321 5.267 -34.010 31.576 0.000 2.235
+ 3126 cg pro 321 3.927 -33.361 31.927 0.000 2.235
+ 3127 c pro 321 6.374 -32.401 29.921 0.600 1.870
+ 3128 o pro 321 5.403 -32.196 29.202 -0.550 1.550 0.000
+ 3129 n gly 322 7.656 -32.264 29.542 -0.400 1.830
+ 3130 h gly 322 8.380 -32.416 30.213 0.250 0.800
+ 3131 ca gly 322 7.951 -31.822 28.180 0.100 2.235
+ 3132 c gly 322 8.193 -30.330 28.024 0.600 1.870
+ 3133 o gly 322 8.112 -29.788 26.928 -0.550 1.550 0.000
+ 3134 n asp 323 8.507 -29.686 29.168 -0.400 1.830
+ 3135 h asp 323 8.557 -30.178 30.038 0.250 0.800
+ 3136 ca asp 323 8.841 -28.264 29.091 0.100 2.265
+ 3137 cb asp 323 8.709 -27.635 30.486 0.000 2.235
+ 3138 cg asp 323 8.947 -26.130 30.493 0.140 1.870
+ 3139 od1 asp 323 8.562 -25.444 29.545 -0.570 1.660
+ 3140 od2 asp 323 9.526 -25.648 31.462 -0.570 1.660
+ 3141 c asp 323 10.208 -28.005 28.474 0.600 1.870
+ 3142 o asp 323 11.222 -28.573 28.863 -0.550 1.550 -1.000
+ 3143 n thr 324 10.160 -27.109 27.470 -0.400 1.830
+ 3144 h thr 324 9.298 -26.654 27.245 0.250 0.800
+ 3145 ca thr 324 11.384 -26.821 26.723 0.100 2.265
+ 3146 cb thr 324 11.231 -27.276 25.263 0.250 2.265
+ 3147 og1 thr 324 10.305 -28.363 25.164 -0.650 1.550
+ 3148 hg1 thr 324 10.633 -29.056 25.725 0.400 0.760
+ 3149 cg2 thr 324 12.574 -27.680 24.651 0.000 2.165
+ 3150 c thr 324 11.823 -25.360 26.809 0.600 1.870
+ 3151 o thr 324 12.545 -24.840 25.966 -0.550 1.550 0.000
+ 3152 n ser 325 11.340 -24.709 27.890 -0.400 1.830
+ 3153 h ser 325 10.793 -25.196 28.570 0.250 0.800
+ 3154 ca ser 325 11.654 -23.286 28.062 0.100 2.265
+ 3155 cb ser 325 10.636 -22.622 28.993 0.250 2.235
+ 3156 og ser 325 10.691 -23.208 30.297 -0.650 1.550
+ 3157 hg ser 325 10.253 -24.050 30.245 0.400 0.760
+ 3158 c ser 325 13.073 -22.962 28.510 0.600 1.870
+ 3159 o ser 325 13.486 -21.809 28.546 -0.550 1.550 0.000
+ 3160 n asn 326 13.801 -24.045 28.839 -0.400 1.830
+ 3161 h asn 326 13.397 -24.959 28.804 0.250 0.800
+ 3162 ca asn 326 15.212 -23.878 29.181 0.100 2.265
+ 3163 cb asn 326 15.589 -24.801 30.337 0.000 2.235
+ 3164 cg asn 326 14.935 -24.339 31.624 0.550 1.870
+ 3165 od1 asn 326 15.352 -23.370 32.248 -0.550 1.550
+ 3166 nd2 asn 326 13.878 -25.081 31.993 -0.600 1.830
+ 3167 hd21 asn 326 13.621 -25.886 31.458 0.300 0.800
+ 3168 hd22 asn 326 13.335 -24.847 32.801 0.300 0.800
+ 3169 c asn 326 16.183 -24.085 28.028 0.600 1.870
+ 3170 o asn 326 17.376 -23.835 28.153 -0.550 1.550 0.000
+ 3171 n phe 327 15.618 -24.553 26.898 -0.400 1.830
+ 3172 h phe 327 14.633 -24.707 26.838 0.250 0.800
+ 3173 ca phe 327 16.464 -24.729 25.719 0.100 2.265
+ 3174 cb phe 327 16.163 -26.066 25.033 0.000 2.235
+ 3175 cg phe 327 16.683 -27.232 25.845 0.000 2.040
+ 3176 cd1 phe 327 17.971 -27.739 25.564 0.000 1.990
+ 3177 cd2 phe 327 15.878 -27.802 26.856 0.000 1.990
+ 3178 ce1 phe 327 18.456 -28.842 26.295 0.000 1.990
+ 3179 ce2 phe 327 16.363 -28.902 27.589 0.000 1.990
+ 3180 cz phe 327 17.643 -29.417 27.295 0.000 1.990
+ 3181 c phe 327 16.321 -23.589 24.728 0.600 1.870
+ 3182 o phe 327 15.414 -22.770 24.814 -0.550 1.550 0.000
+ 3183 n asp 328 17.277 -23.590 23.779 -0.400 1.830
+ 3184 h asp 328 17.959 -24.320 23.757 0.250 0.800
+ 3185 ca asp 328 17.241 -22.595 22.710 0.100 2.265
+ 3186 cb asp 328 18.689 -22.262 22.308 0.000 2.235
+ 3187 cg asp 328 18.781 -21.092 21.343 0.140 1.870
+ 3188 od1 asp 328 18.314 -20.004 21.685 -0.570 1.660
+ 3189 od2 asp 328 19.313 -21.280 20.252 -0.570 1.660
+ 3190 c asp 328 16.391 -23.075 21.543 0.600 1.870
+ 3191 o asp 328 16.084 -24.254 21.408 -0.550 1.550 -1.000
+ 3192 n asp 329 16.005 -22.089 20.714 -0.400 1.830
+ 3193 h asp 329 16.334 -21.156 20.863 0.250 0.800
+ 3194 ca asp 329 15.188 -22.421 19.551 0.100 2.265
+ 3195 cb asp 329 14.161 -21.320 19.270 0.000 2.235
+ 3196 cg asp 329 13.225 -21.159 20.452 0.140 1.870
+ 3197 od1 asp 329 12.294 -21.955 20.572 -0.570 1.660
+ 3198 od2 asp 329 13.431 -20.244 21.246 -0.570 1.660
+ 3199 c asp 329 16.031 -22.673 18.321 0.600 1.870
+ 3200 o asp 329 16.912 -21.898 17.965 -0.550 1.550 -1.000
+ 3201 n tyr 330 15.717 -23.819 17.692 -0.400 1.830
+ 3202 h tyr 330 14.974 -24.396 18.028 0.250 0.800
+ 3203 ca tyr 330 16.489 -24.191 16.508 0.100 2.265
+ 3204 cb tyr 330 17.314 -25.456 16.776 0.000 2.235
+ 3205 cg tyr 330 18.335 -25.187 17.858 0.000 2.040
+ 3206 cd1 tyr 330 19.536 -24.528 17.523 0.000 1.990
+ 3207 ce1 tyr 330 20.475 -24.265 18.534 0.000 1.990
+ 3208 cd2 tyr 330 18.052 -25.597 19.176 0.000 1.990
+ 3209 ce2 tyr 330 18.988 -25.325 20.186 0.000 1.990
+ 3210 cz tyr 330 20.190 -24.672 19.854 0.250 2.040
+ 3211 oh tyr 330 21.112 -24.434 20.855 -0.650 1.550
+ 3212 hh tyr 330 21.812 -23.885 20.528 0.400 0.760
+ 3213 c tyr 330 15.616 -24.385 15.291 0.600 1.870
+ 3214 o tyr 330 14.428 -24.671 15.388 -0.550 1.550 0.000
+ 3215 n glu 331 16.279 -24.233 14.128 -0.400 1.830
+ 3216 h glu 331 17.244 -23.970 14.119 0.250 0.800
+ 3217 ca glu 331 15.574 -24.582 12.898 0.100 2.265
+ 3218 cb glu 331 16.197 -23.860 11.701 0.000 2.235
+ 3219 cg glu 331 15.295 -23.874 10.462 0.000 2.235
+ 3220 cd glu 331 15.910 -23.018 9.373 0.140 1.870
+ 3221 oe1 glu 331 15.737 -21.801 9.415 -0.570 1.660
+ 3222 oe2 glu 331 16.553 -23.569 8.484 -0.570 1.660
+ 3223 c glu 331 15.521 -26.086 12.705 0.600 1.870
+ 3224 o glu 331 16.527 -26.761 12.518 -0.550 1.550 -1.000
+ 3225 n glu 332 14.279 -26.580 12.831 -0.400 1.830
+ 3226 h glu 332 13.490 -25.967 12.861 0.250 0.800
+ 3227 ca glu 332 14.143 -28.023 12.994 0.100 2.265
+ 3228 cb glu 332 13.452 -28.349 14.321 0.000 2.235
+ 3229 cg glu 332 12.245 -27.477 14.676 0.000 2.235
+ 3230 cd glu 332 11.753 -27.862 16.053 0.140 1.870
+ 3231 oe1 glu 332 11.193 -28.947 16.188 -0.570 1.660
+ 3232 oe2 glu 332 11.932 -27.081 16.984 -0.570 1.660
+ 3233 c glu 332 13.560 -28.763 11.812 0.600 1.870
+ 3234 o glu 332 12.520 -28.424 11.261 -0.550 1.550 -1.000
+ 3235 n glu 333 14.348 -29.786 11.432 -0.400 1.830
+ 3236 h glu 333 15.127 -30.044 12.004 0.250 0.800
+ 3237 ca glu 333 14.084 -30.490 10.179 0.100 2.265
+ 3238 cb glu 333 15.383 -30.604 9.373 0.000 2.235
+ 3239 cg glu 333 16.075 -29.263 9.100 0.000 2.235
+ 3240 cd glu 333 17.409 -29.506 8.415 0.140 1.870
+ 3241 oe1 glu 333 18.353 -29.915 9.093 -0.570 1.660
+ 3242 oe2 glu 333 17.498 -29.281 7.209 -0.570 1.660
+ 3243 c glu 333 13.484 -31.867 10.389 0.600 1.870
+ 3244 o glu 333 13.528 -32.429 11.478 -0.550 1.550 -1.000
+ 3245 n glu 334 12.937 -32.395 9.276 -0.400 1.830
+ 3246 h glu 334 12.930 -31.881 8.418 0.250 0.800
+ 3247 ca glu 334 12.475 -33.782 9.340 0.100 2.265
+ 3248 cb glu 334 11.367 -34.062 8.310 0.000 2.235
+ 3249 cg glu 334 11.808 -33.982 6.842 0.000 2.235
+ 3250 cd glu 334 10.679 -34.452 5.941 0.140 1.870
+ 3251 oe1 glu 334 10.499 -35.662 5.806 -0.570 1.660
+ 3252 oe2 glu 334 9.993 -33.608 5.367 -0.570 1.660
+ 3253 c glu 334 13.605 -34.790 9.223 0.600 1.870
+ 3254 o glu 334 14.700 -34.488 8.761 -0.550 1.550 -1.000
+ 3255 n ile 335 13.284 -36.004 9.702 -0.400 1.830
+ 3256 h ile 335 12.350 -36.196 9.999 0.250 0.800
+ 3257 ca ile 335 14.334 -37.016 9.792 0.100 2.265
+ 3258 cb ile 335 14.362 -37.701 11.176 0.000 2.265
+ 3259 cg2 ile 335 15.546 -38.674 11.258 0.000 2.165
+ 3260 cg1 ile 335 14.464 -36.695 12.333 0.000 2.235
+ 3261 cd1 ile 335 13.133 -36.125 12.834 0.000 2.165
+ 3262 c ile 335 14.217 -38.035 8.675 0.600 1.870
+ 3263 o ile 335 13.278 -38.821 8.601 -0.550 1.550 0.000
+ 3264 n arg 336 15.241 -37.965 7.801 -0.400 1.830
+ 3265 h arg 336 15.983 -37.314 7.957 0.250 0.800
+ 3266 ca arg 336 15.257 -38.899 6.680 0.100 2.265
+ 3267 cb arg 336 16.098 -38.348 5.520 0.000 2.235
+ 3268 cg arg 336 17.568 -38.089 5.871 0.000 2.235
+ 3269 cd arg 336 18.423 -37.724 4.659 0.100 2.235
+ 3270 ne arg 336 17.962 -36.491 4.021 -0.400 1.830
+ 3271 he arg 336 17.301 -35.905 4.494 0.300 0.800
+ 3272 cz arg 336 18.446 -36.133 2.812 0.500 1.870
+ 3273 nh1 arg 336 19.323 -36.902 2.167 -0.450 1.830
+ 3274 hh11 arg 336 19.634 -37.767 2.566 0.350 0.600
+ 3275 hh12 arg 336 19.676 -36.618 1.276 0.350 0.600
+ 3276 nh2 arg 336 18.039 -34.996 2.253 -0.450 1.830
+ 3277 hh21 arg 336 17.392 -34.403 2.733 0.350 0.600
+ 3278 hh22 arg 336 18.372 -34.728 1.350 0.350 0.600
+ 3279 c arg 336 15.713 -40.298 7.048 0.600 1.870
+ 3280 o arg 336 16.741 -40.507 7.680 -0.550 1.550 1.000
+ 3281 n val 337 14.886 -41.253 6.592 -0.400 1.830
+ 3282 h val 337 14.004 -41.015 6.187 0.250 0.800
+ 3283 ca val 337 15.364 -42.632 6.571 0.100 2.265
+ 3284 cb val 337 14.566 -43.539 7.522 0.000 2.265
+ 3285 cg1 val 337 15.195 -44.936 7.590 0.000 2.165
+ 3286 cg2 val 337 14.425 -42.929 8.921 0.000 2.165
+ 3287 c val 337 15.297 -43.154 5.150 0.600 1.870
+ 3288 o val 337 14.237 -43.206 4.536 -0.550 1.550 0.000
+ 3289 n pser 338 16.493 -43.522 4.657 -0.400 1.830
+ 3290 h pser 338 17.303 -43.459 5.240 0.250 0.800
+ 3291 ca pser 338 16.581 -44.022 3.285 0.100 2.265
+ 3292 cb pser 338 18.056 -44.142 2.884 0.000 2.235
+ 3293 og pser 338 18.187 -44.355 1.444 -0.460 1.600
+ 3294 po4 pser 338 18.302 -43.105 0.512 0.900 1.900
+ 3295 oc1 pser 338 18.659 -43.694 -0.876 -0.620 1.660
+ 3296 oc2 pser 338 19.529 -42.341 1.061 -0.620 1.660
+ 3297 ot pser 338 16.934 -42.294 0.580 -0.600 1.550
+ 3298 ht pser 338 16.461 -42.377 -0.236 0.400 0.800
+ 3299 c pser 338 15.860 -45.341 3.088 0.600 1.870
+ 3300 o pser 338 15.685 -46.118 4.017 -0.550 1.550 -1.000
+ 3301 n ile 339 15.440 -45.552 1.828 -0.400 1.830
+ 3302 h ile 339 15.629 -44.867 1.123 0.250 0.800
+ 3303 ca ile 339 14.838 -46.852 1.525 0.100 2.265
+ 3304 cb ile 339 13.825 -46.730 0.380 0.000 2.265
+ 3305 cg2 ile 339 12.676 -45.820 0.831 0.000 2.165
+ 3306 cg1 ile 339 14.476 -46.219 -0.910 0.000 2.235
+ 3307 cd1 ile 339 13.491 -46.145 -2.080 0.000 2.165
+ 3308 c ile 339 15.836 -47.981 1.278 0.600 1.870
+ 3309 o ile 339 15.475 -49.142 1.128 -0.550 1.550 0.000
+ 3310 n asn 340 17.121 -47.575 1.291 -0.400 1.830
+ 3311 h asn 340 17.346 -46.603 1.352 0.250 0.800
+ 3312 ca asn 340 18.202 -48.558 1.274 0.100 2.265
+ 3313 cb asn 340 18.757 -48.783 -0.146 0.000 2.235
+ 3314 cg asn 340 19.000 -47.517 -0.966 0.550 1.870
+ 3315 od1 asn 340 18.784 -47.516 -2.171 -0.550 1.550
+ 3316 nd2 asn 340 19.467 -46.452 -0.290 -0.600 1.830
+ 3317 hd21 asn 340 19.650 -45.598 -0.782 0.300 0.800
+ 3318 hd22 asn 340 19.625 -46.447 0.700 0.300 0.800
+ 3319 c asn 340 19.296 -48.224 2.271 0.600 1.870
+ 3320 o asn 340 19.393 -47.108 2.764 -0.550 1.550 0.000
+ 3321 n glu 341 20.103 -49.260 2.563 -0.400 1.830
+ 3322 h glu 341 20.038 -50.117 2.053 0.250 0.800
+ 3323 ca glu 341 21.106 -49.077 3.610 0.100 2.265
+ 3324 cb glu 341 21.540 -50.431 4.182 0.000 2.235
+ 3325 cg glu 341 22.393 -50.290 5.449 0.000 2.235
+ 3326 cd glu 341 22.840 -51.651 5.933 0.140 1.870
+ 3327 oe1 glu 341 22.257 -52.146 6.893 -0.570 1.660
+ 3328 oe2 glu 341 23.772 -52.208 5.355 -0.570 1.660
+ 3329 c glu 341 22.305 -48.249 3.192 0.600 1.870
+ 3330 o glu 341 22.943 -48.486 2.174 -0.550 1.550 -1.000
+ 3331 n lys 342 22.578 -47.268 4.069 -0.400 1.830
+ 3332 h lys 342 21.962 -47.110 4.841 0.250 0.800
+ 3333 ca lys 342 23.835 -46.539 3.960 0.100 2.265
+ 3334 cb lys 342 23.575 -45.029 3.996 0.000 2.235
+ 3335 cg lys 342 22.673 -44.537 2.859 0.000 2.235
+ 3336 cd lys 342 23.331 -44.662 1.481 0.000 2.235
+ 3337 ce lys 342 22.430 -44.187 0.338 0.250 2.235
+ 3338 nz lys 342 22.053 -42.780 0.541 -0.300 1.650
+ 3339 hz1 lys 342 22.889 -42.163 0.583 0.350 0.600
+ 3340 hz2 lys 342 21.526 -42.696 1.435 0.350 0.600
+ 3341 hz3 lys 342 21.415 -42.476 -0.224 0.350 0.600
+ 3342 c lys 342 24.781 -46.954 5.067 0.600 1.870
+ 3343 o lys 342 24.394 -47.071 6.224 -0.550 1.550 1.000
+ 3344 n cys 343 26.044 -47.179 4.642 -0.400 1.830
+ 3345 h cys 343 26.238 -47.096 3.664 0.250 0.800
+ 3346 ca cys 343 27.151 -47.387 5.587 0.100 2.265
+ 3347 cb cys 343 27.707 -46.033 6.040 0.190 2.235
+ 3348 sg cys 343 28.195 -45.001 4.635 -0.300 1.890
+ 3349 hg cys 343 29.139 -45.631 3.931 0.110 0.800
+ 3350 c cys 343 26.914 -48.321 6.770 0.600 1.870
+ 3351 o cys 343 27.220 -48.011 7.916 -0.550 1.550 0.000
+ 3352 n gly 344 26.335 -49.489 6.427 -0.400 1.830
+ 3353 h gly 344 26.165 -49.704 5.465 0.250 0.800
+ 3354 ca gly 344 26.006 -50.454 7.478 0.100 2.235
+ 3355 c gly 344 27.201 -51.231 7.991 0.600 1.870
+ 3356 o gly 344 27.343 -51.486 9.180 -0.550 1.550 0.000
+ 3357 n lys 345 28.078 -51.565 7.023 -0.400 1.830
+ 3358 h lys 345 27.876 -51.335 6.071 0.250 0.800
+ 3359 ca lys 345 29.335 -52.226 7.378 0.100 2.265
+ 3360 cb lys 345 30.016 -52.761 6.113 0.000 2.235
+ 3361 cg lys 345 31.140 -53.756 6.420 0.000 2.235
+ 3362 cd lys 345 30.622 -54.977 7.181 0.000 2.235
+ 3363 ce lys 345 31.748 -55.857 7.721 0.250 2.235
+ 3364 nz lys 345 31.157 -56.995 8.437 -0.300 1.650
+ 3365 hz1 lys 345 30.773 -57.673 7.747 0.350 0.600
+ 3366 hz2 lys 345 30.391 -56.651 9.051 0.350 0.600
+ 3367 hz3 lys 345 31.884 -57.463 9.015 0.350 0.600
+ 3368 c lys 345 30.284 -51.374 8.213 0.600 1.870
+ 3369 o lys 345 31.013 -51.861 9.070 -0.550 1.550 1.000
+ 3370 n glu 346 30.195 -50.058 7.944 -0.400 1.830
+ 3371 h glu 346 29.580 -49.743 7.221 0.250 0.800
+ 3372 ca glu 346 30.917 -49.086 8.767 0.100 2.265
+ 3373 cb glu 346 30.847 -47.688 8.141 0.000 2.235
+ 3374 cg glu 346 31.764 -47.429 6.932 0.000 2.235
+ 3375 cd glu 346 31.286 -48.042 5.619 0.140 1.870
+ 3376 oe1 glu 346 30.159 -48.526 5.536 -0.570 1.660
+ 3377 oe2 glu 346 32.061 -48.021 4.664 -0.570 1.660
+ 3378 c glu 346 30.411 -49.025 10.198 0.600 1.870
+ 3379 o glu 346 31.169 -48.867 11.146 -0.550 1.550 -1.000
+ 3380 n phe 347 29.077 -49.177 10.302 -0.400 1.830
+ 3381 h phe 347 28.517 -49.307 9.482 0.250 0.800
+ 3382 ca phe 347 28.473 -49.165 11.634 0.100 2.265
+ 3383 cb phe 347 27.392 -48.082 11.714 0.000 2.235
+ 3384 cg phe 347 28.004 -46.708 11.542 0.000 2.040
+ 3385 cd1 phe 347 27.858 -46.030 10.311 0.000 1.990
+ 3386 cd2 phe 347 28.709 -46.124 12.617 0.000 1.990
+ 3387 ce1 phe 347 28.427 -44.752 10.153 0.000 1.990
+ 3388 ce2 phe 347 29.277 -44.845 12.461 0.000 1.990
+ 3389 cz phe 347 29.130 -44.171 11.230 0.000 1.990
+ 3390 c phe 347 27.938 -50.517 12.067 0.600 1.870
+ 3391 o phe 347 26.770 -50.675 12.410 -0.550 1.550 0.000
+ 3392 n thr 348 28.866 -51.496 12.046 -0.400 1.830
+ 3393 h thr 348 29.808 -51.278 11.783 0.250 0.800
+ 3394 ca thr 348 28.492 -52.845 12.482 0.100 2.265
+ 3395 cb thr 348 29.547 -53.868 12.026 0.250 2.265
+ 3396 og1 thr 348 29.698 -53.821 10.605 -0.650 1.550
+ 3397 hg1 thr 348 29.943 -52.933 10.380 0.400 0.760
+ 3398 cg2 thr 348 29.233 -55.304 12.462 0.000 2.165
+ 3399 c thr 348 28.235 -52.945 13.982 0.600 1.870
+ 3400 o thr 348 27.215 -53.463 14.419 -0.550 1.550 0.000
+ 3401 n glu 349 29.211 -52.398 14.738 -0.400 1.830
+ 3402 h glu 349 30.000 -51.968 14.299 0.250 0.800
+ 3403 ca glu 349 29.138 -52.474 16.202 0.100 2.265
+ 3404 cb glu 349 30.529 -52.272 16.807 0.000 2.235
+ 3405 cg glu 349 31.572 -53.280 16.318 0.000 2.235
+ 3406 cd glu 349 32.924 -52.937 16.915 0.140 1.870
+ 3407 oe1 glu 349 33.532 -51.965 16.470 -0.570 1.660
+ 3408 oe2 glu 349 33.364 -53.642 17.823 -0.570 1.660
+ 3409 c glu 349 28.153 -51.542 16.896 0.600 1.870
+ 3410 o glu 349 28.076 -51.508 18.119 -0.550 1.550 -1.000
+ 3411 n phe 350 27.411 -50.781 16.067 -0.400 1.830
+ 3412 h phe 350 27.515 -50.856 15.075 0.250 0.800
+ 3413 ca phe 350 26.404 -49.896 16.648 0.150 2.265
+ 3414 cb phe 350 26.096 -48.742 15.681 0.000 2.235
+ 3415 cg phe 350 25.573 -47.548 16.447 0.000 2.040
+ 3416 cd1 phe 350 24.189 -47.427 16.701 0.000 1.990
+ 3417 cd2 phe 350 26.491 -46.579 16.905 0.000 1.990
+ 3418 ce1 phe 350 23.716 -46.332 17.448 0.000 1.990
+ 3419 ce2 phe 350 26.021 -45.480 17.647 0.000 1.990
+ 3420 cz phe 350 24.639 -45.373 17.919 0.000 1.990
+ 3421 c phe 350 25.135 -50.611 17.103 0.140 1.870
+ 3422 oct1 phe 350 24.695 -51.537 16.423 -0.570 1.660
+ 3423 oct2 phe 350 24.599 -50.246 18.147 -0.570 1.660 -1.000
+ 3424 c1 bx6 351 22.758 -32.646 24.883 0.550 1.870
+ 3425 c8 bx6 351 21.510 -33.006 25.576 0.000 2.040
+ 3426 c9 bx6 351 21.396 -34.314 26.095 0.000 1.990
+ 3427 c10 bx6 351 20.219 -34.702 26.754 0.000 1.990
+ 3428 c11 bx6 351 19.169 -33.770 26.877 0.250 2.040
+ 3429 o1 bx6 351 17.998 -34.158 27.496 -0.650 1.550
+ 3430 c12 bx6 351 19.279 -32.456 26.383 0.000 1.990
+ 3431 c13 bx6 351 20.457 -32.073 25.721 0.000 1.990
+ 3432 o2 bx6 351 23.656 -33.453 24.670 -0.550 1.550
+ 3433 n2 bx6 351 22.872 -31.357 24.491 -0.350 1.830
+ 3434 n1 bx6 351 26.155 -29.614 24.198 -0.300 1.650
+ 3435 c2 bx6 351 24.835 -29.952 24.746 0.300 2.235
+ 3436 c3 bx6 351 24.113 -30.950 23.837 0.100 2.265
+ 3437 c4 bx6 351 23.795 -30.459 22.416 0.250 2.265
+ 3438 c5 bx6 351 23.954 -28.951 22.169 0.000 2.235
+ 3439 c6 bx6 351 25.401 -28.443 22.138 0.000 2.235
+ 3440 c7 bx6 351 26.083 -28.320 23.505 0.300 2.235
+ 3441 o3 bx6 351 24.606 -31.211 21.456 -0.550 1.600
+ 3442 c14 bx6 351 24.157 -31.482 20.238 0.700 1.870
+ 3443 o4 bx6 351 23.102 -31.107 19.824 -0.400 1.520
+ 3444 c15 bx6 351 25.053 -32.334 19.447 0.000 2.040
+ 3445 c16 bx6 351 24.584 -32.927 18.272 0.000 1.990
+ 3446 c17 bx6 351 25.397 -33.802 17.546 0.250 2.040
+ 3447 o5 bx6 351 24.862 -34.331 16.386 -0.650 1.550
+ 3448 c18 bx6 351 26.691 -34.119 18.005 0.000 2.040
+ 3449 c19 bx6 351 27.171 -33.490 19.175 0.250 2.040
+ 3450 o6 bx6 351 28.416 -33.747 19.715 -0.650 1.550
+ 3451 c20 bx6 351 26.362 -32.582 19.867 0.000 1.990
+ 3452 c21 bx6 351 27.475 -35.140 17.267 0.400 1.870
+ 3453 o7 bx6 351 26.946 -35.882 16.448 -0.400 1.550
+ 3454 c22 bx6 351 28.916 -35.270 17.535 0.000 2.040
+ 3455 c23 bx6 351 29.344 -36.371 18.289 0.250 2.040
+ 3456 o8 bx6 351 28.427 -37.285 18.770 -0.650 1.550
+ 3457 c24 bx6 351 30.703 -36.559 18.569 0.000 1.990
+ 3458 c25 bx6 351 31.646 -35.633 18.114 0.000 1.990
+ 3459 c26 bx6 351 31.224 -34.528 17.366 0.000 1.990
+ 3460 c27 bx6 351 29.864 -34.340 17.054 0.000 2.040
+ 3461 c28 bx6 351 29.480 -33.190 16.214 0.140 1.870
+ 3462 o9 bx6 351 30.052 -32.107 16.355 -0.570 1.660
+ 3463 o10 bx6 351 28.595 -33.344 15.376 -0.570 1.660
+ 3464 h1 bx6 351 18.044 -35.081 27.714 0.400 0.760
+ 3465 h2 bx6 351 22.142 -30.695 24.663 0.250 0.800
+ 3466 h3 bx6 351 26.483 -30.339 23.572 0.350 0.800
+ 3467 h4 bx6 351 25.537 -34.741 15.864 0.400 0.760
+ 3468 h5 bx6 351 28.438 -33.485 20.628 0.400 0.760
+ 3469 h6 bx6 351 28.878 -37.986 19.224 0.400 0.760
+ 3470 h7 bx6 351 26.819 -29.545 24.959 0.350 0.800 0.000
+ Center of Geometry of this list of Atoms(x,y,z)
+ 30.414 -33.791 29.660
+ Total Charge of this list of Atoms
+ 1.000
+
+
+Main > print upar mol 1 end
+
+ PRINT MODULE
+ PRINTING UNIT PARAMETER INFORMATION
+ Unit First/Last Number of subunit atoms at
+ subunits subs bonds angls dihed at cog cent of subs
+
+
+Main > print geom all end
+
+ PRINT MODULE
+ PRINTING GEOMETRICAL QUANTITIES FOR ATOMS
+ GEOMETRY ANALYSIS OF ATOM LIST
+ Center of geometry of atoms at (x,y,z) : 30.414, -33.791, 29.660
+ Max distance of any atom coord from center of geom: 38.03141
+ Xmin, Xmax, Xmax-Xmin : -1.918, 59.051, 60.969
+ Ymin, Ymax, Ymax-Ymin : -61.503, -4.916, 56.587
+ Zmin, Zmax, Zmax-Zmin : -4.245, 57.875, 62.120
+ Maximum number of grid points available (per edge): 250
+ Grid unit spacing, Grid unit volume(x1000) : 0.253, 16.102
+ Grid origin (of Octant) : -1.151, -65.356, -1.905
+ Substrate exclusion radius (srad #.#): 0.000
+ Volume of molecule based on excluded volume : 42201.6
+ Effective Radius based on excluded volume : 21.598
+ DOING RADIAL ANALYSIS OF ATOM LIST
+ Distance between radial steps (rdel #.#): 1.000
+ Number of cosine theta intervals (ncos #.#): 50
+ Number of phi intervals (nphi #.#): 100
+ Minimum radius found : 1.000
+ Maximum radius found : 38.000
+ Average radius : 20.999 +/- 6.149
+ number of holes encounter stepping in r coord : 9825.
+
+
+Main >
+Main > ! FINAL on NCSA computers
+Main > elec calc mol 1 bcfl 2 grid 0.3 dime 240 240 240 maxits 500
+Elec > pdie 2 sdie 78 gcenter 28.99 -29.75 29.57 end
+ ELECTROSTATIC MODULE
+ GRID CONSTANTS
+ Grid dimensioned to (same dime) : user values
+ Grid dimensions (dime # # #) :240,240,240
+ Grid located by (gcen,gcor,cent,same orig,gori) : center specified.
+ Grid origin (range (min,max)) : -7.160 A 64.840 A
+ -65.900 A 6.100 A
+ -6.580 A 65.420 A
+ Grid spacing set to (same dime) : user values
+ Grid spacing (grid #.#) : 0.300 A
+ Do analytic potential calculation (no/analyt) : F
+ DIELECTRIC MAP DEFINITIONS
+ Use probe-accessible surface definition (newmap, & nnewmap):F F
+ Utilize dielectric boundary smoothing (no/smooth) : T
+ BOUNDARY CONDITION CONSTANTS
+ Boundary condition flag (bcfl #) : 2
+ - sum of atoms as independent DH spheres
+ ENVIRONMENTAL CONSTANTS
+ Interior dielectric constant (pdie #.#) : 2.000
+ Interior permittivity :0.1146E-05 e^2ps^2/amuA^3
+ Solvent dielectric constant (sdie #.#) : 78.000
+ Solvent permittivity :0.4468E-04 e^2ps^2/amuA^3
+ Temperature (temp #.#) : 300.000 K
+ Ionic strength (ions #.#) : 0.000 mM
+ Concentration of monovalent cations (ions1p #.#) : 0.000 mM
+ Concentration of divalent cations (ions2p #.#) : 0.000 mM
+ Concentration of trivalent cations (ions3p #.#) : 0.000 mM
+ Concentration of monovalent anions (ions1n #.#) : 0.000 mM
+ Concentration of divalent anions (ions2n #.#) : 0.000 mM
+ Concentration of trivalent anions (ions3n #.#) : 0.000 mM
+ Debye-Huckel parameter : 0.000 1/A
+ ATOM SELECTION
+ Number of atoms selected (mol#...) : 3470
+ X-coordinate of the center of geometry : 30.414 A
+ Y-coordinate of the center of geometry : -33.791 A
+ Z-coordinate of the center of geometry : 29.660 A
+ Net charge of the selected atoms : 1.000 e
+ Effective radius of the selected atoms : 1.830 A
+ ITERATION VALUES
+ Maximum iterations (maxi #) : 500
+ Convergence criteria (conv #.#) :0.1000E-05
+ Linear equation solver flag (solv #) : 1
+ - incomplete Cholesky preconditioned conjugate gradient
+ PERFORMING SETUP AND CALCULATION
+ ITERATION SUMMARY
+ Iterations required : 1
+ Norm of the constant vector :0.4646E+04
+ Norm of the residual vector :0.4587E-02
+ Convergence achieved :0.9873E-06
+Main > print elec zenerg mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+
+
+Main > print elec energy mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic energy for selected atoms :0.160098E+06 kcal/mol
+ ASSIGNMENT
+ Set the variable: energy = 0.16009785343977E+06
+
+
+Main > print elec self mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic self energy for selected atoms :0.197465E+06 kcal/mol
+ ASSIGNMENT
+ Set the variable: self = 0.19746538807064E+06
+
+
+Main > print elec fdcoul mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic finite-difference Coulombic energy :-.344081E+05 kcal/mol
+ ASSIGNMENT
+ Set the variable: fdcoul = -.34408061402318E+05
+
+
+Main > print elec tenerg mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Summed energy terms for selected atoms :-.295947E+04 kcal/mol
+ ASSIGNMENT
+ Set the variable: tenergy = -.29594732285578E+04
+
+
+Main >
+Main >
+Main > stop
+ UHBD termination
+ date/time : 26-Jan- 2 21:17:01 CST
+
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/uhbd2-lig.out b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/uhbd2-lig.out
new file mode 100644
index 0000000000000000000000000000000000000000..6896bc631b30e7eaf31f21ea4d12d243fbab89ab
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/UHBD/uhbd2-lig.out
@@ -0,0 +1,270 @@
+
+
+ UNIVERSITY OF HOUSTON BROWNIAN DYNAMICS (Release experimental)
+
+ AUTHORS : Jeffry Madura
+ : Malcolm Davis
+ : Rebecca Wade
+ : Brock Luty
+ : Michael Gilson
+ : Jan Antosiewicz
+
+ date/time : 26-Jan- 2 21:17:02 CST
+
+
+ CURRENT MAXIMUM PROGRAM DIMENSIONS
+ Maximum Number of Atoms : 20000
+ Maximum Grid Size : 250^3
+ Maximum Number of Subunits : 40
+ Maximum Entries in Atomic Database : 1500
+ Maximum Equivalences in Atomic Database : 1000
+ Maximum Number of Runs : 1000
+ Maximum Number of Reaction Sites : 40
+ Maximum Number of Criteria per Reaction Site : 10
+ Maximum Number of Columns in an Atomic Database : 16
+ Maximum Number of Diffusing Units : 5
+ Maximum Number of Diffusing Subunits : 15
+ Maximum Number of Distance Constraints : 30
+ Maximum Number of Molecules : 50
+ Maximum Number of Time Step Regions : 5
+ Maximum Number of Time Steps for Correlation Func.: 11
+ Maximum Number of Bins for Dihedral Distributions : 360
+ Maximum Number of Trajectories for Analysis : 1
+ Maximum Number of Traj. Files to be Concatenated : 10
+ Maximum Number of User Variables : 1500
+ Maximum Number of Atom Neighbors : 300
+ Maximum Number of Surface Points per Atom : 5000
+ Maximum Number of S+R Surface Points : 100000
+ Maximum Number of Elements in the C{eval} Stack : 20
+ Maximum Number of Blocks for Gaussian Random #s : 1000
+ Maximum Vector length for Vector Processor : 1024
+ Maximum Number of 1-2 and 1-3 Atom Exclusions : 20
+ Maximum Number of 1-4 Interactions per Atom : 40
+ Maximum Number of Bond+Nonbond Interact. per Atom : 20
+ Maximum Number of Bonds : 6000
+ Maximum Number of Angles : 6000
+ Maximum Number of Dihedrals : 8000
+ Maximum Size of the Nonbonded List : 7000000
+
+
+Main >
+Main > read mol 1 file "./bx6_7_lig.pdb" pdb end
+
+ READ MODULE
+ READ COORDINATES
+ Molecule number : 1
+ Coordinate file :./bx6_7_lig.pdb
+ File format :free format PDB
+ Atoms read : 47
+
+
+Main > rdtop new file "./bx6_lig.top" mol 1 end
+./bx6_lig.top
+ WARNING:
+Radii have been assigned from topology file.
+ To change this, read radii after topology file
+
+Main > set radii file "/net/home/cwong/PKA/charmm.uhb" para "charmm_rmin" end
+ SET MODULE
+ Setting : radii
+ Parameter set :charmm_rmin
+ Database file :/net/home/cwong/PKA/
+ Reading of database completed :
+ Number of entries : 1459
+ Number of equivalences : 0
+ Assignments made : 47
+Main >
+Main > print apar mol 1 end
+
+ PRINT MODULE
+ PRINTING ATOMIC PARAMETER INFORMATION
+ Atom Residue Coordinates(x,y,z) Charge Radii Net Charge
+ 1 c1 bx6 351 22.758 -32.646 24.883 0.550 1.870
+ 2 c8 bx6 351 21.510 -33.006 25.576 0.000 2.040
+ 3 c9 bx6 351 21.396 -34.314 26.095 0.000 1.990
+ 4 c10 bx6 351 20.219 -34.702 26.754 0.000 1.990
+ 5 c11 bx6 351 19.169 -33.770 26.877 0.250 2.040
+ 6 o1 bx6 351 17.998 -34.158 27.496 -0.650 1.550
+ 7 c12 bx6 351 19.279 -32.456 26.383 0.000 1.990
+ 8 c13 bx6 351 20.457 -32.073 25.721 0.000 1.990
+ 9 o2 bx6 351 23.656 -33.453 24.670 -0.550 1.550
+ 10 n2 bx6 351 22.872 -31.357 24.491 -0.350 1.830
+ 11 n1 bx6 351 26.155 -29.614 24.198 -0.300 1.650
+ 12 c2 bx6 351 24.835 -29.952 24.746 0.300 2.235
+ 13 c3 bx6 351 24.113 -30.950 23.837 0.100 2.265
+ 14 c4 bx6 351 23.795 -30.459 22.416 0.250 2.265
+ 15 c5 bx6 351 23.954 -28.951 22.169 0.000 2.235
+ 16 c6 bx6 351 25.401 -28.443 22.138 0.000 2.235
+ 17 c7 bx6 351 26.083 -28.320 23.505 0.300 2.235
+ 18 o3 bx6 351 24.606 -31.211 21.456 -0.550 1.600
+ 19 c14 bx6 351 24.157 -31.482 20.238 0.700 1.870
+ 20 o4 bx6 351 23.102 -31.107 19.824 -0.400 1.520
+ 21 c15 bx6 351 25.053 -32.334 19.447 0.000 2.040
+ 22 c16 bx6 351 24.584 -32.927 18.272 0.000 1.990
+ 23 c17 bx6 351 25.397 -33.802 17.546 0.250 2.040
+ 24 o5 bx6 351 24.862 -34.331 16.386 -0.650 1.550
+ 25 c18 bx6 351 26.691 -34.119 18.005 0.000 2.040
+ 26 c19 bx6 351 27.171 -33.490 19.175 0.250 2.040
+ 27 o6 bx6 351 28.416 -33.747 19.715 -0.650 1.550
+ 28 c20 bx6 351 26.362 -32.582 19.867 0.000 1.990
+ 29 c21 bx6 351 27.475 -35.140 17.267 0.400 1.870
+ 30 o7 bx6 351 26.946 -35.882 16.448 -0.400 1.550
+ 31 c22 bx6 351 28.916 -35.270 17.535 0.000 2.040
+ 32 c23 bx6 351 29.344 -36.371 18.289 0.250 2.040
+ 33 o8 bx6 351 28.427 -37.285 18.770 -0.650 1.550
+ 34 c24 bx6 351 30.703 -36.559 18.569 0.000 1.990
+ 35 c25 bx6 351 31.646 -35.633 18.114 0.000 1.990
+ 36 c26 bx6 351 31.224 -34.528 17.366 0.000 1.990
+ 37 c27 bx6 351 29.864 -34.340 17.054 0.000 2.040
+ 38 c28 bx6 351 29.480 -33.190 16.214 0.140 1.870
+ 39 o9 bx6 351 30.052 -32.107 16.355 -0.570 1.660
+ 40 o10 bx6 351 28.595 -33.344 15.376 -0.570 1.660
+ 41 h1 bx6 351 18.044 -35.081 27.714 0.400 0.760
+ 42 h2 bx6 351 22.142 -30.695 24.663 0.250 0.800
+ 43 h3 bx6 351 26.483 -30.339 23.572 0.350 0.800
+ 44 h4 bx6 351 25.537 -34.741 15.864 0.400 0.760
+ 45 h5 bx6 351 28.438 -33.485 20.628 0.400 0.760
+ 46 h6 bx6 351 28.878 -37.986 19.224 0.400 0.760
+ 47 h7 bx6 351 26.819 -29.545 24.959 0.350 0.800 0.000
+ Center of Geometry of this list of Atoms(x,y,z)
+ 25.384 -33.006 21.189
+ Total Charge of this list of Atoms
+ 0.000
+
+
+Main > print upar mol 1 end
+
+ PRINT MODULE
+ PRINTING UNIT PARAMETER INFORMATION
+ Unit First/Last Number of subunit atoms at
+ subunits subs bonds angls dihed at cog cent of subs
+
+
+Main > print geom all end
+
+ PRINT MODULE
+ PRINTING GEOMETRICAL QUANTITIES FOR ATOMS
+ GEOMETRY ANALYSIS OF ATOM LIST
+ Center of geometry of atoms at (x,y,z) : 25.384, -33.006, 21.189
+ Max distance of any atom coord from center of geom: 10.03826
+ Xmin, Xmax, Xmax-Xmin : 16.448, 33.636, 17.188
+ Ymin, Ymax, Ymax-Ymin : -38.835, -26.085, 12.750
+ Zmin, Zmax, Zmax-Zmin : 13.716, 29.046, 15.330
+ Maximum number of grid points available (per edge): 250
+ Grid unit spacing, Grid unit volume(x1000) : 0.070, 0.341
+ Grid origin (of Octant) : 16.651, -41.740, 12.455
+ Substrate exclusion radius (srad #.#): 0.000
+ Volume of molecule based on excluded volume : 539.1
+ Effective Radius based on excluded volume : 5.049
+ DOING RADIAL ANALYSIS OF ATOM LIST
+ Distance between radial steps (rdel #.#): 1.000
+ Number of cosine theta intervals (ncos #.#): 50
+ Number of phi intervals (nphi #.#): 100
+ Minimum radius found : 1.000
+ Maximum radius found : 11.000
+ Average radius : 3.993 +/- 2.390
+ number of holes encounter stepping in r coord : 662.
+
+
+Main >
+Main > ! FINAL on NCSA computers
+Main > elec calc mol 1 bcfl 2 grid 0.3 dime 240 240 240 maxits 500
+Elec > pdie 2 sdie 78 gcenter 28.99 -29.75 29.57 end
+ ELECTROSTATIC MODULE
+ GRID CONSTANTS
+ Grid dimensioned to (same dime) : user values
+ Grid dimensions (dime # # #) :240,240,240
+ Grid located by (gcen,gcor,cent,same orig,gori) : center specified.
+ Grid origin (range (min,max)) : -7.160 A 64.840 A
+ -65.900 A 6.100 A
+ -6.580 A 65.420 A
+ Grid spacing set to (same dime) : user values
+ Grid spacing (grid #.#) : 0.300 A
+ Do analytic potential calculation (no/analyt) : F
+ DIELECTRIC MAP DEFINITIONS
+ Use probe-accessible surface definition (newmap, & nnewmap):F F
+ Utilize dielectric boundary smoothing (no/smooth) : T
+ BOUNDARY CONDITION CONSTANTS
+ Boundary condition flag (bcfl #) : 2
+ - sum of atoms as independent DH spheres
+ ENVIRONMENTAL CONSTANTS
+ Interior dielectric constant (pdie #.#) : 2.000
+ Interior permittivity :0.1146E-05 e^2ps^2/amuA^3
+ Solvent dielectric constant (sdie #.#) : 78.000
+ Solvent permittivity :0.4468E-04 e^2ps^2/amuA^3
+ Temperature (temp #.#) : 300.000 K
+ Ionic strength (ions #.#) : 0.000 mM
+ Concentration of monovalent cations (ions1p #.#) : 0.000 mM
+ Concentration of divalent cations (ions2p #.#) : 0.000 mM
+ Concentration of trivalent cations (ions3p #.#) : 0.000 mM
+ Concentration of monovalent anions (ions1n #.#) : 0.000 mM
+ Concentration of divalent anions (ions2n #.#) : 0.000 mM
+ Concentration of trivalent anions (ions3n #.#) : 0.000 mM
+ Debye-Huckel parameter : 0.000 1/A
+ ATOM SELECTION
+ Number of atoms selected (mol#...) : 47
+ X-coordinate of the center of geometry : 25.384 A
+ Y-coordinate of the center of geometry : -33.006 A
+ Z-coordinate of the center of geometry : 21.189 A
+ Net charge of the selected atoms : 0.000 e
+ Effective radius of the selected atoms : 1.870 A
+ ITERATION VALUES
+ Maximum iterations (maxi #) : 500
+ Convergence criteria (conv #.#) :0.1000E-05
+ Linear equation solver flag (solv #) : 1
+ - incomplete Cholesky preconditioned conjugate gradient
+ PERFORMING SETUP AND CALCULATION
+ ITERATION SUMMARY
+ Iterations required : 1
+ Norm of the constant vector :0.1125E+03
+ Norm of the residual vector :0.1119E-03
+ Convergence achieved :0.9944E-06
+Main > print elec zenerg mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+
+
+Main > print elec energy mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic energy for selected atoms :0.202980E+04 kcal/mol
+ ASSIGNMENT
+ Set the variable: energy = 0.20298041091354E+04
+
+
+Main > print elec self mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic self energy for selected atoms :0.251476E+04 kcal/mol
+ ASSIGNMENT
+ Set the variable: self = 0.25147570607692E+04
+
+
+Main > print elec fdcoul mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic finite-difference Coulombic energy :-.407057E+03 kcal/mol
+ ASSIGNMENT
+ Set the variable: fdcoul = -.40705748848414E+03
+
+
+Main > print elec tenerg mol 1 end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Summed energy terms for selected atoms :-.778955E+02 kcal/mol
+ ASSIGNMENT
+ Set the variable: tenergy = -.77895463149641E+02
+
+
+Main >
+Main >
+Main > stop
+ UHBD termination
+ date/time : 26-Jan- 2 22:43:41 CST
+
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-mol-surf.in b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-mol-surf.in
new file mode 100644
index 0000000000000000000000000000000000000000..3e9f2beb6183d142ca4edfccc35b836d88ba950c
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-mol-surf.in
@@ -0,0 +1,146 @@
+##########################################################################
+# PROTEIN KINASE INHIBITOR BINDING ENERGY -- MOLECULAR SURFACE
+##########################################################################
+
+read
+ mol pqr bx6_7_lig_apbs.pqr
+ mol pqr bx6_7_apo_apbs.pqr
+ mol pqr bx6_7_bin_apbs.pqr
+end
+
+# LIGAND ENERGY (FOCUSING)
+elec name lig-coarse
+ mg-manual
+ dime 97 97 97
+ glen 70 70 70
+ gcent mol 3
+ mol 1
+ lpbe
+ bcfl sdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm mol
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+elec name lig-fine
+ mg-manual
+ dime 97 97 97
+ grid 0.25 0.25 0.25
+ gcent mol 1
+ mol 1
+ lpbe
+ bcfl focus
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm mol
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+
+# KINASE ENERGY (FOCUSING)
+elec name pka-coarse
+ mg-manual
+ dime 97 97 97
+ glen 70 70 70
+ gcent mol 3
+ mol 2
+ lpbe
+ bcfl sdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm mol
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+elec name pka-fine
+ mg-manual
+ dime 97 97 97
+ grid 0.25 0.25 0.25
+ gcent mol 1
+ mol 2
+ lpbe
+ bcfl focus
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm mol
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+
+# COMPLEX ENERGY (FOCUSING)
+elec name complex-coarse
+ mg-manual
+ dime 97 97 97
+ glen 70 70 70
+ gcent mol 3
+ mol 3
+ lpbe
+ bcfl sdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm mol
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+elec name complex-fine
+ mg-manual
+ dime 97 97 97
+ grid 0.25 0.25 0.25
+ gcent mol 1
+ mol 3
+ lpbe
+ bcfl focus
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm mol
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+
+# COMBINE INTO BINDING ENERGY
+print elecEnergy complex-fine - lig-fine - pka-fine end
+
+quit
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-mol-surf.out b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-mol-surf.out
new file mode 100644
index 0000000000000000000000000000000000000000..d93ea960131fbe8934a70e6defd3cca51f99c9ac
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-mol-surf.out
@@ -0,0 +1,271 @@
+
+
+----------------------------------------------------------------------
+ APBS -- Adaptive Poisson-Boltzmann Solver
+ Version APBS 3.4.1
+
+ Nathan A. Baker (nathan.baker@pnnl.gov)
+ Pacific Northwest National Laboratory
+
+ Additional contributing authors listed in the code documentation.
+
+ Copyright (c) 2010-2020 Battelle Memorial Institute. Developed at the Pacific
+ Northwest National Laboratory, operated by Battelle Memorial Institute, Pacific
+ Northwest Division for the U.S. Department of Energy.
+
+ Portions Copyright (c) 2002-2010, Washington University in St. Louis.
+ Portions Copyright (c) 2002-2020, Nathan A. Baker.
+ Portions Copyright (c) 1999-2002, The Regents of the University of California.
+ Portions Copyright (c) 1995, Michael Holst.
+ All rights reserved.
+
+ Redistribution and use in source and binary forms, with or without
+ modification, are permitted provided that the following conditions are met:
+
+ * Redistributions of source code must retain the above copyright notice, this
+ list of conditions and the following disclaimer.
+
+ * Redistributions in binary form must reproduce the above copyright notice,
+ this list of conditions and the following disclaimer in the documentation
+ and/or other materials provided with the distribution.
+
+ * Neither the name of the developer nor the names of its contributors may be
+ used to endorse or promote products derived from this software without
+ specific prior written permission.
+
+ THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+----------------------------------------------------------------------
+ APBS uses FETK (the Finite Element ToolKit) to solve the
+ Poisson-Boltzmann equation numerically. FETK is a portable collection
+ of finite element modeling class libraries developed by the Michael Holst
+ research group and written in an object-oriented form of C. FEtk is
+ designed to solve general coupled systems of nonlinear partial differential
+ equations using adaptive finite element methods, inexact Newton methods,
+ and algebraic multilevel methods. More information about FEtk may be found
+ at .
+----------------------------------------------------------------------
+ APBS also uses Aqua to solve the Poisson-Boltzmann equation numerically.
+ Aqua is a modified form of the Holst group PMG library
+ which has been modified by Patrice Koehl
+ for improved efficiency and
+ memory usage when solving the Poisson-Boltzmann equation.
+----------------------------------------------------------------------
+ Please cite your use of APBS as:
+
+ Baker NA, Sept D, Joseph S, Holst MJ, McCammon JA. Electrostatics of
+ nanosystems: application to microtubules and the ribosome. Proc.
+ Natl. Acad. Sci. USA 98, 10037-10041 2001.
+
+
+This executable compiled on Apr 29 2022 at 19:42:46
+
+Parsing input file apbs-mol-surf.in...
+rank 0 size 1...
+Parsed input file.
+Got paths for 3 molecules
+Reading PQR-format atom data from bx6_7_lig_apbs.pqr.
+ 47 atoms
+ Centered at (2.482e+01, -3.315e+01, 2.154e+01)
+ Net charge 1.11e-16 e
+Reading PQR-format atom data from bx6_7_apo_apbs.pqr.
+ 3423 atoms
+ Centered at (2.897e+01, -3.251e+01, 2.702e+01)
+ Net charge 1.00e+00 e
+Reading PQR-format atom data from bx6_7_bin_apbs.pqr.
+ 3470 atoms
+ Centered at (2.897e+01, -3.251e+01, 2.702e+01)
+ Net charge 1.00e+00 e
+Preparing to run 6 PBE calculations.
+----------------------------------------
+CALCULATION #1 (lig-coarse): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 203.877 MB total, 203.877 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.729 x 0.729 x 0.729
+ Grid lengths: 70.000 x 70.000 x 70.000
+ Grid center: (28.969, -32.507, 27.022)
+ Multigrid levels: 4
+ Molecule ID: 1
+ Linearized traditional PBE
+ Single Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition; no smoothing
+ Solvent probe radius: 1.400 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 2.244350164274E+03 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #2 (lig-fine): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 203.877 MB total, 405.586 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 24.000 x 24.000 x 24.000
+ Grid center: (24.822, -33.153, 21.545)
+ Multigrid levels: 4
+ Molecule ID: 1
+ Linearized traditional PBE
+ Boundary conditions from focusing
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition; no smoothing
+ Solvent probe radius: 1.400 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.052149475373E+04 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #3 (pka-coarse): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 251.521 MB total, 405.586 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.729 x 0.729 x 0.729
+ Grid lengths: 70.000 x 70.000 x 70.000
+ Grid center: (28.969, -32.507, 27.022)
+ Multigrid levels: 4
+ Molecule ID: 2
+ Linearized traditional PBE
+ Single Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition; no smoothing
+ Solvent probe radius: 1.400 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.862615690066E+05 kJ/mol
+ Calculating forces...
+[focusFillBound()]: WARNING:
+ Unusually large potential values
+ detected on the focusing boundary!
+ Convergence not guaranteed for NPBE/NRPBE calculations!
+
+----------------------------------------
+CALCULATION #4 (pka-fine): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 251.521 MB total, 493.795 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 24.000 x 24.000 x 24.000
+ Grid center: (24.822, -33.153, 21.545)
+ Multigrid levels: 4
+ Molecule ID: 2
+ Linearized traditional PBE
+ Boundary conditions from focusing
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition; no smoothing
+ Solvent probe radius: 1.400 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 3.051810884053E+05 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #5 (complex-coarse): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 251.858 MB total, 493.795 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.729 x 0.729 x 0.729
+ Grid lengths: 70.000 x 70.000 x 70.000
+ Grid center: (28.969, -32.507, 27.022)
+ Multigrid levels: 4
+ Molecule ID: 3
+ Linearized traditional PBE
+ Single Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition; no smoothing
+ Solvent probe radius: 1.400 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.886625455219E+05 kJ/mol
+ Calculating forces...
+[focusFillBound()]: WARNING:
+ Unusually large potential values
+ detected on the focusing boundary!
+ Convergence not guaranteed for NPBE/NRPBE calculations!
+
+----------------------------------------
+CALCULATION #6 (complex-fine): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 251.858 MB total, 494.601 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 24.000 x 24.000 x 24.000
+ Grid center: (24.822, -33.153, 21.545)
+ Multigrid levels: 4
+ Molecule ID: 3
+ Linearized traditional PBE
+ Boundary conditions from focusing
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition; no smoothing
+ Solvent probe radius: 1.400 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 3.158218439277E+05 kJ/mol
+ Calculating forces...
+----------------------------------------
+PRINT STATEMENTS
+
+print energy 6 (complex-fine) - 2 (lig-fine) - 4 (pka-fine) end
+ Local net energy (PE 0) = 1.192607686581E+02 kJ/mol
+ Global net ELEC energy = 1.192607686581E+02 kJ/mol
+----------------------------------------
+CLEANING UP AND SHUTTING DOWN...
+Destroying force arrays.
+No energy arrays to destroy.
+Destroying multigrid structures.
+Destroying finite element structures.
+Destroying 3 molecules
+Final memory usage: 0.001 MB total, 494.601 MB high water
+
+
+Thanks for using APBS!
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-mol-vdw.in b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-mol-vdw.in
new file mode 100644
index 0000000000000000000000000000000000000000..9e04d81dca482d6a475e8eae9564883b59578efd
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-mol-vdw.in
@@ -0,0 +1,145 @@
+##########################################################################
+# PROTEIN KINASE BINDING ENERGY -- VAN DER WAALS SURFACE
+##########################################################################
+
+read
+ mol pqr bx6_7_lig_apbs.pqr
+ mol pqr bx6_7_apo_apbs.pqr
+ mol pqr bx6_7_bin_apbs.pqr
+end
+
+# LIGAND ENERGY (FOCUSING)
+elec name lig-coarse
+ mg-manual
+ dime 97 97 97
+ glen 70 70 70
+ gcent mol 3
+ mol 1
+ lpbe
+ bcfl sdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm mol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+elec name lig-fine
+ mg-manual
+ dime 97 97 97
+ grid 0.25 0.25 0.25
+ gcent mol 1
+ mol 1
+ lpbe
+ bcfl focus
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm mol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+
+# KINASE ENERGY (FOCUSING)
+elec name pka-coarse
+ mg-manual
+ dime 97 97 97
+ glen 70 70 70
+ gcent mol 3
+ mol 2
+ lpbe
+ bcfl sdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm mol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+elec name pka-fine
+ mg-manual
+ dime 97 97 97
+ grid 0.25 0.25 0.25
+ gcent mol 1
+ mol 2
+ lpbe
+ bcfl focus
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm mol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+
+# COMPLEX ENERGY (FOCUSING)
+elec name complex-coarse
+ mg-manual
+ dime 97 97 97
+ glen 70 70 70
+ gcent mol 3
+ mol 3
+ lpbe
+ bcfl sdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm mol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+elec name complex-fine
+ mg-manual
+ dime 97 97 97
+ grid 0.25 0.25 0.25
+ gcent mol 1
+ mol 3
+ lpbe
+ bcfl focus
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm mol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+
+print elecEnergy complex-fine - lig-fine - pka-fine end
+
+quit
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-mol-vdw.out b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-mol-vdw.out
new file mode 100644
index 0000000000000000000000000000000000000000..47935eeb5123fcb297acea9f48edad0f2b920ea8
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-mol-vdw.out
@@ -0,0 +1,271 @@
+
+
+----------------------------------------------------------------------
+ APBS -- Adaptive Poisson-Boltzmann Solver
+ Version APBS 3.4.1
+
+ Nathan A. Baker (nathan.baker@pnnl.gov)
+ Pacific Northwest National Laboratory
+
+ Additional contributing authors listed in the code documentation.
+
+ Copyright (c) 2010-2020 Battelle Memorial Institute. Developed at the Pacific
+ Northwest National Laboratory, operated by Battelle Memorial Institute, Pacific
+ Northwest Division for the U.S. Department of Energy.
+
+ Portions Copyright (c) 2002-2010, Washington University in St. Louis.
+ Portions Copyright (c) 2002-2020, Nathan A. Baker.
+ Portions Copyright (c) 1999-2002, The Regents of the University of California.
+ Portions Copyright (c) 1995, Michael Holst.
+ All rights reserved.
+
+ Redistribution and use in source and binary forms, with or without
+ modification, are permitted provided that the following conditions are met:
+
+ * Redistributions of source code must retain the above copyright notice, this
+ list of conditions and the following disclaimer.
+
+ * Redistributions in binary form must reproduce the above copyright notice,
+ this list of conditions and the following disclaimer in the documentation
+ and/or other materials provided with the distribution.
+
+ * Neither the name of the developer nor the names of its contributors may be
+ used to endorse or promote products derived from this software without
+ specific prior written permission.
+
+ THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+----------------------------------------------------------------------
+ APBS uses FETK (the Finite Element ToolKit) to solve the
+ Poisson-Boltzmann equation numerically. FETK is a portable collection
+ of finite element modeling class libraries developed by the Michael Holst
+ research group and written in an object-oriented form of C. FEtk is
+ designed to solve general coupled systems of nonlinear partial differential
+ equations using adaptive finite element methods, inexact Newton methods,
+ and algebraic multilevel methods. More information about FEtk may be found
+ at .
+----------------------------------------------------------------------
+ APBS also uses Aqua to solve the Poisson-Boltzmann equation numerically.
+ Aqua is a modified form of the Holst group PMG library
+ which has been modified by Patrice Koehl
+ for improved efficiency and
+ memory usage when solving the Poisson-Boltzmann equation.
+----------------------------------------------------------------------
+ Please cite your use of APBS as:
+
+ Baker NA, Sept D, Joseph S, Holst MJ, McCammon JA. Electrostatics of
+ nanosystems: application to microtubules and the ribosome. Proc.
+ Natl. Acad. Sci. USA 98, 10037-10041 2001.
+
+
+This executable compiled on Apr 29 2022 at 19:42:46
+
+Parsing input file apbs-mol-vdw.in...
+rank 0 size 1...
+Parsed input file.
+Got paths for 3 molecules
+Reading PQR-format atom data from bx6_7_lig_apbs.pqr.
+ 47 atoms
+ Centered at (2.482e+01, -3.315e+01, 2.154e+01)
+ Net charge 1.11e-16 e
+Reading PQR-format atom data from bx6_7_apo_apbs.pqr.
+ 3423 atoms
+ Centered at (2.897e+01, -3.251e+01, 2.702e+01)
+ Net charge 1.00e+00 e
+Reading PQR-format atom data from bx6_7_bin_apbs.pqr.
+ 3470 atoms
+ Centered at (2.897e+01, -3.251e+01, 2.702e+01)
+ Net charge 1.00e+00 e
+Preparing to run 6 PBE calculations.
+----------------------------------------
+CALCULATION #1 (lig-coarse): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 204.292 MB total, 204.292 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.729 x 0.729 x 0.729
+ Grid lengths: 70.000 x 70.000 x 70.000
+ Grid center: (28.969, -32.507, 27.022)
+ Multigrid levels: 4
+ Molecule ID: 1
+ Linearized traditional PBE
+ Single Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition; no smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 2.224988750664E+03 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #2 (lig-fine): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 204.292 MB total, 406.001 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 24.000 x 24.000 x 24.000
+ Grid center: (24.822, -33.153, 21.545)
+ Multigrid levels: 4
+ Molecule ID: 1
+ Linearized traditional PBE
+ Boundary conditions from focusing
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition; no smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.049695084686E+04 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #3 (pka-coarse): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 291.151 MB total, 406.001 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.729 x 0.729 x 0.729
+ Grid lengths: 70.000 x 70.000 x 70.000
+ Grid center: (28.969, -32.507, 27.022)
+ Multigrid levels: 4
+ Molecule ID: 2
+ Linearized traditional PBE
+ Single Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition; no smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.818450789522E+05 kJ/mol
+ Calculating forces...
+[focusFillBound()]: WARNING:
+ Unusually large potential values
+ detected on the focusing boundary!
+ Convergence not guaranteed for NPBE/NRPBE calculations!
+
+----------------------------------------
+CALCULATION #4 (pka-fine): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 291.151 MB total, 533.426 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 24.000 x 24.000 x 24.000
+ Grid center: (24.822, -33.153, 21.545)
+ Multigrid levels: 4
+ Molecule ID: 2
+ Linearized traditional PBE
+ Boundary conditions from focusing
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition; no smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 3.008254338259E+05 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #5 (complex-coarse): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 292.063 MB total, 533.426 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.729 x 0.729 x 0.729
+ Grid lengths: 70.000 x 70.000 x 70.000
+ Grid center: (28.969, -32.507, 27.022)
+ Multigrid levels: 4
+ Molecule ID: 3
+ Linearized traditional PBE
+ Single Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition; no smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.840918409896E+05 kJ/mol
+ Calculating forces...
+[focusFillBound()]: WARNING:
+ Unusually large potential values
+ detected on the focusing boundary!
+ Convergence not guaranteed for NPBE/NRPBE calculations!
+
+----------------------------------------
+CALCULATION #6 (complex-fine): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 292.063 MB total, 534.806 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 24.000 x 24.000 x 24.000
+ Grid center: (24.822, -33.153, 21.545)
+ Multigrid levels: 4
+ Molecule ID: 3
+ Linearized traditional PBE
+ Boundary conditions from focusing
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition; no smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 3.113304681884E+05 kJ/mol
+ Calculating forces...
+----------------------------------------
+PRINT STATEMENTS
+
+print energy 6 (complex-fine) - 2 (lig-fine) - 4 (pka-fine) end
+ Local net energy (PE 0) = 8.083515648730E+00 kJ/mol
+ Global net ELEC energy = 8.083515648730E+00 kJ/mol
+----------------------------------------
+CLEANING UP AND SHUTTING DOWN...
+Destroying force arrays.
+No energy arrays to destroy.
+Destroying multigrid structures.
+Destroying finite element structures.
+Destroying 3 molecules
+Final memory usage: 0.001 MB total, 534.806 MB high water
+
+
+Thanks for using APBS!
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-smol-surf.in b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-smol-surf.in
new file mode 100644
index 0000000000000000000000000000000000000000..8b1697d0534e65a8aa613030b1b5f0cd4985bc30
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-smol-surf.in
@@ -0,0 +1,146 @@
+##########################################################################
+# PROTEIN KINASE INHIBITOR BINDING ENERGY -- MOLECULAR SURFACE
+##########################################################################
+
+read
+ mol pqr bx6_7_lig_apbs.pqr
+ mol pqr bx6_7_apo_apbs.pqr
+ mol pqr bx6_7_bin_apbs.pqr
+end
+
+# LIGAND ENERGY (FOCUSING)
+elec name lig-coarse
+ mg-manual
+ dime 97 97 97
+ glen 70 70 70
+ gcent mol 3
+ mol 1
+ lpbe
+ bcfl sdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm smol
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+elec name lig-fine
+ mg-manual
+ dime 97 97 97
+ grid 0.25 0.25 0.25
+ gcent mol 1
+ mol 1
+ lpbe
+ bcfl focus
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm smol
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+
+# KINASE ENERGY (FOCUSING)
+elec name pka-coarse
+ mg-manual
+ dime 97 97 97
+ glen 70 70 70
+ gcent mol 3
+ mol 2
+ lpbe
+ bcfl sdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm smol
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+elec name pka-fine
+ mg-manual
+ dime 97 97 97
+ grid 0.25 0.25 0.25
+ gcent mol 1
+ mol 2
+ lpbe
+ bcfl focus
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm smol
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+
+# COMPLEX ENERGY (FOCUSING)
+elec name complex-coarse
+ mg-manual
+ dime 97 97 97
+ glen 70 70 70
+ gcent mol 3
+ mol 3
+ lpbe
+ bcfl sdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm smol
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+elec name complex-fine
+ mg-manual
+ dime 97 97 97
+ grid 0.25 0.25 0.25
+ gcent mol 1
+ mol 3
+ lpbe
+ bcfl focus
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm smol
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+
+# COMBINE INTO BINDING ENERGY
+print elecEnergy complex-fine - lig-fine - pka-fine end
+
+quit
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-smol-surf.out b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-smol-surf.out
new file mode 100644
index 0000000000000000000000000000000000000000..956650cd126eeb229b88fbff22a718ccf33506b6
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-smol-surf.out
@@ -0,0 +1,271 @@
+
+
+----------------------------------------------------------------------
+ APBS -- Adaptive Poisson-Boltzmann Solver
+ Version APBS 3.4.1
+
+ Nathan A. Baker (nathan.baker@pnnl.gov)
+ Pacific Northwest National Laboratory
+
+ Additional contributing authors listed in the code documentation.
+
+ Copyright (c) 2010-2020 Battelle Memorial Institute. Developed at the Pacific
+ Northwest National Laboratory, operated by Battelle Memorial Institute, Pacific
+ Northwest Division for the U.S. Department of Energy.
+
+ Portions Copyright (c) 2002-2010, Washington University in St. Louis.
+ Portions Copyright (c) 2002-2020, Nathan A. Baker.
+ Portions Copyright (c) 1999-2002, The Regents of the University of California.
+ Portions Copyright (c) 1995, Michael Holst.
+ All rights reserved.
+
+ Redistribution and use in source and binary forms, with or without
+ modification, are permitted provided that the following conditions are met:
+
+ * Redistributions of source code must retain the above copyright notice, this
+ list of conditions and the following disclaimer.
+
+ * Redistributions in binary form must reproduce the above copyright notice,
+ this list of conditions and the following disclaimer in the documentation
+ and/or other materials provided with the distribution.
+
+ * Neither the name of the developer nor the names of its contributors may be
+ used to endorse or promote products derived from this software without
+ specific prior written permission.
+
+ THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+----------------------------------------------------------------------
+ APBS uses FETK (the Finite Element ToolKit) to solve the
+ Poisson-Boltzmann equation numerically. FETK is a portable collection
+ of finite element modeling class libraries developed by the Michael Holst
+ research group and written in an object-oriented form of C. FEtk is
+ designed to solve general coupled systems of nonlinear partial differential
+ equations using adaptive finite element methods, inexact Newton methods,
+ and algebraic multilevel methods. More information about FEtk may be found
+ at .
+----------------------------------------------------------------------
+ APBS also uses Aqua to solve the Poisson-Boltzmann equation numerically.
+ Aqua is a modified form of the Holst group PMG library
+ which has been modified by Patrice Koehl
+ for improved efficiency and
+ memory usage when solving the Poisson-Boltzmann equation.
+----------------------------------------------------------------------
+ Please cite your use of APBS as:
+
+ Baker NA, Sept D, Joseph S, Holst MJ, McCammon JA. Electrostatics of
+ nanosystems: application to microtubules and the ribosome. Proc.
+ Natl. Acad. Sci. USA 98, 10037-10041 2001.
+
+
+This executable compiled on Apr 29 2022 at 19:42:46
+
+Parsing input file apbs-smol-surf.in...
+rank 0 size 1...
+Parsed input file.
+Got paths for 3 molecules
+Reading PQR-format atom data from bx6_7_lig_apbs.pqr.
+ 47 atoms
+ Centered at (2.482e+01, -3.315e+01, 2.154e+01)
+ Net charge 1.11e-16 e
+Reading PQR-format atom data from bx6_7_apo_apbs.pqr.
+ 3423 atoms
+ Centered at (2.897e+01, -3.251e+01, 2.702e+01)
+ Net charge 1.00e+00 e
+Reading PQR-format atom data from bx6_7_bin_apbs.pqr.
+ 3470 atoms
+ Centered at (2.897e+01, -3.251e+01, 2.702e+01)
+ Net charge 1.00e+00 e
+Preparing to run 6 PBE calculations.
+----------------------------------------
+CALCULATION #1 (lig-coarse): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 203.877 MB total, 203.877 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.729 x 0.729 x 0.729
+ Grid lengths: 70.000 x 70.000 x 70.000
+ Grid center: (28.969, -32.507, 27.022)
+ Multigrid levels: 4
+ Molecule ID: 1
+ Linearized traditional PBE
+ Single Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition;harmonic average smoothing
+ Solvent probe radius: 1.400 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 2.251466789420E+03 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #2 (lig-fine): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 203.877 MB total, 405.586 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 24.000 x 24.000 x 24.000
+ Grid center: (24.822, -33.153, 21.545)
+ Multigrid levels: 4
+ Molecule ID: 1
+ Linearized traditional PBE
+ Boundary conditions from focusing
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition;harmonic average smoothing
+ Solvent probe radius: 1.400 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.052814502873E+04 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #3 (pka-coarse): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 251.521 MB total, 405.586 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.729 x 0.729 x 0.729
+ Grid lengths: 70.000 x 70.000 x 70.000
+ Grid center: (28.969, -32.507, 27.022)
+ Multigrid levels: 4
+ Molecule ID: 2
+ Linearized traditional PBE
+ Single Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition;harmonic average smoothing
+ Solvent probe radius: 1.400 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.864071689626E+05 kJ/mol
+ Calculating forces...
+[focusFillBound()]: WARNING:
+ Unusually large potential values
+ detected on the focusing boundary!
+ Convergence not guaranteed for NPBE/NRPBE calculations!
+
+----------------------------------------
+CALCULATION #4 (pka-fine): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 251.521 MB total, 493.795 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 24.000 x 24.000 x 24.000
+ Grid center: (24.822, -33.153, 21.545)
+ Multigrid levels: 4
+ Molecule ID: 2
+ Linearized traditional PBE
+ Boundary conditions from focusing
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition;harmonic average smoothing
+ Solvent probe radius: 1.400 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 3.053319953673E+05 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #5 (complex-coarse): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 251.858 MB total, 493.795 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.729 x 0.729 x 0.729
+ Grid lengths: 70.000 x 70.000 x 70.000
+ Grid center: (28.969, -32.507, 27.022)
+ Multigrid levels: 4
+ Molecule ID: 3
+ Linearized traditional PBE
+ Single Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition;harmonic average smoothing
+ Solvent probe radius: 1.400 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.888027142979E+05 kJ/mol
+ Calculating forces...
+[focusFillBound()]: WARNING:
+ Unusually large potential values
+ detected on the focusing boundary!
+ Convergence not guaranteed for NPBE/NRPBE calculations!
+
+----------------------------------------
+CALCULATION #6 (complex-fine): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 251.858 MB total, 494.601 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 24.000 x 24.000 x 24.000
+ Grid center: (24.822, -33.153, 21.545)
+ Multigrid levels: 4
+ Molecule ID: 3
+ Linearized traditional PBE
+ Boundary conditions from focusing
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition;harmonic average smoothing
+ Solvent probe radius: 1.400 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 3.159690177241E+05 kJ/mol
+ Calculating forces...
+----------------------------------------
+PRINT STATEMENTS
+
+print energy 6 (complex-fine) - 2 (lig-fine) - 4 (pka-fine) end
+ Local net energy (PE 0) = 1.088773280806E+02 kJ/mol
+ Global net ELEC energy = 1.088773280806E+02 kJ/mol
+----------------------------------------
+CLEANING UP AND SHUTTING DOWN...
+Destroying force arrays.
+No energy arrays to destroy.
+Destroying multigrid structures.
+Destroying finite element structures.
+Destroying 3 molecules
+Final memory usage: 0.001 MB total, 494.601 MB high water
+
+
+Thanks for using APBS!
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-smol-vdw.in b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-smol-vdw.in
new file mode 100644
index 0000000000000000000000000000000000000000..049db209f85ef8f73b51ecf192846754d9575e98
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-smol-vdw.in
@@ -0,0 +1,145 @@
+##########################################################################
+# PROTEIN KINASE BINDING ENERGY -- VAN DER WAALS SURFACE
+##########################################################################
+
+read
+ mol pqr bx6_7_lig_apbs.pqr
+ mol pqr bx6_7_apo_apbs.pqr
+ mol pqr bx6_7_bin_apbs.pqr
+end
+
+# LIGAND ENERGY (FOCUSING)
+elec name lig-coarse
+ mg-manual
+ dime 97 97 97
+ glen 70 70 70
+ gcent mol 3
+ mol 1
+ lpbe
+ bcfl sdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm smol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+elec name lig-fine
+ mg-manual
+ dime 97 97 97
+ grid 0.25 0.25 0.25
+ gcent mol 1
+ mol 1
+ lpbe
+ bcfl focus
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm smol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+
+# KINASE ENERGY (FOCUSING)
+elec name pka-coarse
+ mg-manual
+ dime 97 97 97
+ glen 70 70 70
+ gcent mol 3
+ mol 2
+ lpbe
+ bcfl sdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm smol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+elec name pka-fine
+ mg-manual
+ dime 97 97 97
+ grid 0.25 0.25 0.25
+ gcent mol 1
+ mol 2
+ lpbe
+ bcfl focus
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm smol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+
+# COMPLEX ENERGY (FOCUSING)
+elec name complex-coarse
+ mg-manual
+ dime 97 97 97
+ glen 70 70 70
+ gcent mol 3
+ mol 3
+ lpbe
+ bcfl sdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm smol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+elec name complex-fine
+ mg-manual
+ dime 97 97 97
+ grid 0.25 0.25 0.25
+ gcent mol 1
+ mol 3
+ lpbe
+ bcfl focus
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm smol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy total
+ calcforce no
+end
+
+print elecEnergy complex-fine - lig-fine - pka-fine end
+
+quit
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-smol-vdw.out b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-smol-vdw.out
new file mode 100644
index 0000000000000000000000000000000000000000..fdaf52d64079e7eb6e1ac0d777bb64e76ee0c74d
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/apbs-smol-vdw.out
@@ -0,0 +1,271 @@
+
+
+----------------------------------------------------------------------
+ APBS -- Adaptive Poisson-Boltzmann Solver
+ Version APBS 3.4.1
+
+ Nathan A. Baker (nathan.baker@pnnl.gov)
+ Pacific Northwest National Laboratory
+
+ Additional contributing authors listed in the code documentation.
+
+ Copyright (c) 2010-2020 Battelle Memorial Institute. Developed at the Pacific
+ Northwest National Laboratory, operated by Battelle Memorial Institute, Pacific
+ Northwest Division for the U.S. Department of Energy.
+
+ Portions Copyright (c) 2002-2010, Washington University in St. Louis.
+ Portions Copyright (c) 2002-2020, Nathan A. Baker.
+ Portions Copyright (c) 1999-2002, The Regents of the University of California.
+ Portions Copyright (c) 1995, Michael Holst.
+ All rights reserved.
+
+ Redistribution and use in source and binary forms, with or without
+ modification, are permitted provided that the following conditions are met:
+
+ * Redistributions of source code must retain the above copyright notice, this
+ list of conditions and the following disclaimer.
+
+ * Redistributions in binary form must reproduce the above copyright notice,
+ this list of conditions and the following disclaimer in the documentation
+ and/or other materials provided with the distribution.
+
+ * Neither the name of the developer nor the names of its contributors may be
+ used to endorse or promote products derived from this software without
+ specific prior written permission.
+
+ THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+----------------------------------------------------------------------
+ APBS uses FETK (the Finite Element ToolKit) to solve the
+ Poisson-Boltzmann equation numerically. FETK is a portable collection
+ of finite element modeling class libraries developed by the Michael Holst
+ research group and written in an object-oriented form of C. FEtk is
+ designed to solve general coupled systems of nonlinear partial differential
+ equations using adaptive finite element methods, inexact Newton methods,
+ and algebraic multilevel methods. More information about FEtk may be found
+ at .
+----------------------------------------------------------------------
+ APBS also uses Aqua to solve the Poisson-Boltzmann equation numerically.
+ Aqua is a modified form of the Holst group PMG library
+ which has been modified by Patrice Koehl
+ for improved efficiency and
+ memory usage when solving the Poisson-Boltzmann equation.
+----------------------------------------------------------------------
+ Please cite your use of APBS as:
+
+ Baker NA, Sept D, Joseph S, Holst MJ, McCammon JA. Electrostatics of
+ nanosystems: application to microtubules and the ribosome. Proc.
+ Natl. Acad. Sci. USA 98, 10037-10041 2001.
+
+
+This executable compiled on Apr 29 2022 at 19:42:46
+
+Parsing input file apbs-smol-vdw.in...
+rank 0 size 1...
+Parsed input file.
+Got paths for 3 molecules
+Reading PQR-format atom data from bx6_7_lig_apbs.pqr.
+ 47 atoms
+ Centered at (2.482e+01, -3.315e+01, 2.154e+01)
+ Net charge 1.11e-16 e
+Reading PQR-format atom data from bx6_7_apo_apbs.pqr.
+ 3423 atoms
+ Centered at (2.897e+01, -3.251e+01, 2.702e+01)
+ Net charge 1.00e+00 e
+Reading PQR-format atom data from bx6_7_bin_apbs.pqr.
+ 3470 atoms
+ Centered at (2.897e+01, -3.251e+01, 2.702e+01)
+ Net charge 1.00e+00 e
+Preparing to run 6 PBE calculations.
+----------------------------------------
+CALCULATION #1 (lig-coarse): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 204.292 MB total, 204.292 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.729 x 0.729 x 0.729
+ Grid lengths: 70.000 x 70.000 x 70.000
+ Grid center: (28.969, -32.507, 27.022)
+ Multigrid levels: 4
+ Molecule ID: 1
+ Linearized traditional PBE
+ Single Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition;harmonic average smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 2.226793167046E+03 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #2 (lig-fine): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 204.292 MB total, 406.001 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 24.000 x 24.000 x 24.000
+ Grid center: (24.822, -33.153, 21.545)
+ Multigrid levels: 4
+ Molecule ID: 1
+ Linearized traditional PBE
+ Boundary conditions from focusing
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition;harmonic average smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.050504485887E+04 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #3 (pka-coarse): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 291.151 MB total, 406.001 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.729 x 0.729 x 0.729
+ Grid lengths: 70.000 x 70.000 x 70.000
+ Grid center: (28.969, -32.507, 27.022)
+ Multigrid levels: 4
+ Molecule ID: 2
+ Linearized traditional PBE
+ Single Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition;harmonic average smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.827976621645E+05 kJ/mol
+ Calculating forces...
+[focusFillBound()]: WARNING:
+ Unusually large potential values
+ detected on the focusing boundary!
+ Convergence not guaranteed for NPBE/NRPBE calculations!
+
+----------------------------------------
+CALCULATION #4 (pka-fine): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 291.151 MB total, 533.426 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 24.000 x 24.000 x 24.000
+ Grid center: (24.822, -33.153, 21.545)
+ Multigrid levels: 4
+ Molecule ID: 2
+ Linearized traditional PBE
+ Boundary conditions from focusing
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition;harmonic average smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 3.017228546773E+05 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #5 (complex-coarse): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 292.063 MB total, 533.426 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.729 x 0.729 x 0.729
+ Grid lengths: 70.000 x 70.000 x 70.000
+ Grid center: (28.969, -32.507, 27.022)
+ Multigrid levels: 4
+ Molecule ID: 3
+ Linearized traditional PBE
+ Single Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition;harmonic average smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.850819075387E+05 kJ/mol
+ Calculating forces...
+[focusFillBound()]: WARNING:
+ Unusually large potential values
+ detected on the focusing boundary!
+ Convergence not guaranteed for NPBE/NRPBE calculations!
+
+----------------------------------------
+CALCULATION #6 (complex-fine): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 292.063 MB total, 534.806 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 97 x 97 x 97
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 24.000 x 24.000 x 24.000
+ Grid center: (24.822, -33.153, 21.545)
+ Multigrid levels: 4
+ Molecule ID: 3
+ Linearized traditional PBE
+ Boundary conditions from focusing
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition;harmonic average smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 3.122488625388E+05 kJ/mol
+ Calculating forces...
+----------------------------------------
+PRINT STATEMENTS
+
+print energy 6 (complex-fine) - 2 (lig-fine) - 4 (pka-fine) end
+ Local net energy (PE 0) = 2.096300255723E+01 kJ/mol
+ Global net ELEC energy = 2.096300255723E+01 kJ/mol
+----------------------------------------
+CLEANING UP AND SHUTTING DOWN...
+Destroying force arrays.
+No energy arrays to destroy.
+Destroying multigrid structures.
+Destroying finite element structures.
+Destroying 3 molecules
+Final memory usage: 0.001 MB total, 534.806 MB high water
+
+
+Thanks for using APBS!
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/bx6_7_apo_apbs.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/bx6_7_apo_apbs.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..9e01ec407f73a5f87e0bebdcef0cfa278fc58f78
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/bx6_7_apo_apbs.pqr
@@ -0,0 +1,3423 @@
+ATOM 1 N GLNN 12 38.274 -43.881 53.562 -0.350 1.650
+ATOM 2 HT1 GLNN 12 37.327 -43.721 53.242 0.150 0.800
+ATOM 3 HT2 GLNN 12 38.613 -43.010 53.950 0.150 0.800
+ATOM 4 CA GLNN 12 39.120 -44.269 52.420 0.000 2.265
+ATOM 5 CB GLNN 12 40.583 -43.936 52.727 0.000 2.235
+ATOM 6 CG GLNN 12 41.493 -43.882 51.497 0.000 2.235
+ATOM 7 CD GLNN 12 42.809 -43.252 51.896 0.550 1.870
+ATOM 8 OE1 GLNN 12 43.436 -43.610 52.888 -0.550 1.550
+ATOM 9 NE2 GLNN 12 43.188 -42.263 51.070 -0.600 1.830
+ATOM 10 HE21 GLNN 12 42.644 -42.019 50.267 0.300 0.800
+ATOM 11 HE22 GLNN 12 44.022 -41.744 51.254 0.300 0.800
+ATOM 12 C GLNN 12 38.910 -45.716 51.997 0.600 1.870
+ATOM 13 O GLNN 12 38.985 -46.073 50.827 -0.550 1.550
+ATOM 14 N GLU 13 38.590 -46.532 53.020 -0.400 1.830
+ATOM 15 H GLU 13 38.578 -46.166 53.949 0.250 0.800
+ATOM 16 CA GLU 13 38.216 -47.922 52.767 0.100 2.265
+ATOM 17 CB GLU 13 38.141 -48.648 54.111 0.000 2.235
+ATOM 18 CG GLU 13 37.910 -50.161 54.040 0.000 2.235
+ATOM 19 CD GLU 13 38.137 -50.763 55.410 0.140 1.870
+ATOM 20 OE1 GLU 13 37.206 -50.764 56.215 -0.570 1.660
+ATOM 21 OE2 GLU 13 39.246 -51.226 55.665 -0.570 1.660
+ATOM 22 C GLU 13 36.946 -48.070 51.944 0.600 1.870
+ATOM 23 O GLU 13 36.805 -48.955 51.109 -0.550 1.550
+ATOM 24 N SER 14 36.038 -47.110 52.202 -0.400 1.830
+ATOM 25 H SER 14 36.224 -46.435 52.916 0.250 0.800
+ATOM 26 CA SER 14 34.780 -47.062 51.460 0.100 2.265
+ATOM 27 CB SER 14 33.863 -46.003 52.076 0.250 2.235
+ATOM 28 OG SER 14 33.817 -46.177 53.495 -0.650 1.550
+ATOM 29 HG SER 14 33.586 -47.083 53.646 0.400 0.760
+ATOM 30 C SER 14 34.933 -46.815 49.969 0.600 1.870
+ATOM 31 O SER 14 34.298 -47.458 49.142 -0.550 1.550
+ATOM 32 N VAL 15 35.822 -45.843 49.667 -0.400 1.830
+ATOM 33 H VAL 15 36.358 -45.409 50.391 0.250 0.800
+ATOM 34 CA VAL 15 35.978 -45.449 48.265 0.100 2.265
+ATOM 35 CB VAL 15 36.507 -44.002 48.166 0.000 2.265
+ATOM 36 CG1 VAL 15 37.969 -43.865 48.606 0.000 2.165
+ATOM 37 CG2 VAL 15 36.249 -43.397 46.781 0.000 2.165
+ATOM 38 C VAL 15 36.761 -46.420 47.385 0.600 1.870
+ATOM 39 O VAL 15 36.531 -46.525 46.186 -0.550 1.550
+ATOM 40 N LYS 16 37.683 -47.156 48.045 -0.400 1.830
+ATOM 41 H LYS 16 37.823 -47.049 49.031 0.250 0.800
+ATOM 42 CA LYS 16 38.434 -48.146 47.267 0.100 2.265
+ATOM 43 CB LYS 16 39.704 -48.580 48.015 0.000 2.235
+ATOM 44 CG LYS 16 39.446 -49.441 49.255 0.000 2.235
+ATOM 45 CD LYS 16 40.691 -49.808 50.057 0.000 2.235
+ATOM 46 CE LYS 16 40.325 -50.719 51.229 0.250 2.235
+ATOM 47 NZ LYS 16 41.476 -50.882 52.125 -0.300 1.650
+ATOM 48 HZ1 LYS 16 41.792 -49.942 52.438 0.350 0.600
+ATOM 49 HZ2 LYS 16 42.250 -51.355 51.617 0.350 0.600
+ATOM 50 HZ3 LYS 16 41.188 -51.451 52.949 0.350 0.600
+ATOM 51 C LYS 16 37.611 -49.341 46.799 0.600 1.870
+ATOM 52 O LYS 16 37.905 -49.970 45.791 -0.550 1.550
+ATOM 53 N GLU 17 36.541 -49.603 47.581 -0.400 1.830
+ATOM 54 H GLU 17 36.354 -49.052 48.395 0.250 0.800
+ATOM 55 CA GLU 17 35.613 -50.657 47.178 0.100 2.265
+ATOM 56 CB GLU 17 35.012 -51.329 48.414 0.000 2.235
+ATOM 57 CG GLU 17 36.087 -52.041 49.243 0.000 2.235
+ATOM 58 CD GLU 17 35.478 -52.700 50.466 0.140 1.870
+ATOM 59 OE1 GLU 17 34.571 -53.516 50.308 -0.570 1.660
+ATOM 60 OE2 GLU 17 35.918 -52.398 51.572 -0.570 1.660
+ATOM 61 C GLU 17 34.532 -50.184 46.223 0.600 1.870
+ATOM 62 O GLU 17 34.029 -50.935 45.395 -0.550 1.550
+ATOM 63 N PHE 18 34.226 -48.875 46.359 -0.400 1.830
+ATOM 64 H PHE 18 34.646 -48.341 47.094 0.250 0.800
+ATOM 65 CA PHE 18 33.290 -48.240 45.431 0.100 2.265
+ATOM 66 CB PHE 18 32.976 -46.812 45.915 0.000 2.235
+ATOM 67 CG PHE 18 32.033 -46.098 44.968 0.000 2.040
+ATOM 68 CD1 PHE 18 30.731 -46.605 44.757 0.000 1.990
+ATOM 69 CD2 PHE 18 32.487 -44.944 44.293 0.000 1.990
+ATOM 70 CE1 PHE 18 29.885 -45.967 43.830 0.000 1.990
+ATOM 71 CE2 PHE 18 31.640 -44.304 43.367 0.000 1.990
+ATOM 72 CZ PHE 18 30.353 -44.832 43.135 0.000 1.990
+ATOM 73 C PHE 18 33.780 -48.243 43.993 0.600 1.870
+ATOM 74 O PHE 18 33.075 -48.631 43.071 -0.550 1.550
+ATOM 75 N LEU 19 35.040 -47.789 43.858 -0.400 1.830
+ATOM 76 H LEU 19 35.574 -47.554 44.670 0.250 0.800
+ATOM 77 CA LEU 19 35.610 -47.695 42.515 0.100 2.265
+ATOM 78 CB LEU 19 36.731 -46.657 42.487 0.000 2.235
+ATOM 79 CG LEU 19 36.209 -45.238 42.725 0.000 2.265
+ATOM 80 CD1 LEU 19 37.342 -44.215 42.799 0.000 2.165
+ATOM 81 CD2 LEU 19 35.168 -44.833 41.678 0.000 2.165
+ATOM 82 C LEU 19 36.055 -49.016 41.916 0.600 1.870
+ATOM 83 O LEU 19 36.155 -49.162 40.704 -0.550 1.550
+ATOM 84 N ALA 20 36.271 -49.983 42.837 -0.400 1.830
+ATOM 85 H ALA 20 36.213 -49.766 43.812 0.250 0.800
+ATOM 86 CA ALA 20 36.536 -51.354 42.405 0.100 2.265
+ATOM 87 CB ALA 20 36.913 -52.230 43.604 0.000 2.165
+ATOM 88 C ALA 20 35.372 -51.990 41.665 0.600 1.870
+ATOM 89 O ALA 20 35.503 -52.407 40.521 -0.550 1.550
+ATOM 90 N LYS 21 34.219 -52.012 42.365 -0.400 1.830
+ATOM 91 H LYS 21 34.193 -51.642 43.294 0.250 0.800
+ATOM 92 CA LYS 21 33.015 -52.576 41.748 0.100 2.265
+ATOM 93 CB LYS 21 31.937 -52.807 42.804 0.000 2.235
+ATOM 94 CG LYS 21 32.336 -53.894 43.802 0.000 2.235
+ATOM 95 CD LYS 21 31.297 -54.079 44.905 0.000 2.235
+ATOM 96 CE LYS 21 31.687 -55.165 45.908 0.250 2.235
+ATOM 97 NZ LYS 21 30.657 -55.246 46.952 -0.300 1.650
+ATOM 98 HZ1 LYS 21 30.993 -55.851 47.728 0.350 0.600
+ATOM 99 HZ2 LYS 21 29.781 -55.644 46.558 0.350 0.600
+ATOM 100 HZ3 LYS 21 30.472 -54.288 47.313 0.350 0.600
+ATOM 101 C LYS 21 32.460 -51.778 40.586 0.600 1.870
+ATOM 102 O LYS 21 31.886 -52.323 39.652 -0.550 1.550
+ATOM 103 N ALA 22 32.698 -50.455 40.673 -0.400 1.830
+ATOM 104 H ALA 22 33.123 -50.087 41.500 0.250 0.800
+ATOM 105 CA ALA 22 32.327 -49.581 39.560 0.100 2.265
+ATOM 106 CB ALA 22 32.595 -48.124 39.932 0.000 2.165
+ATOM 107 C ALA 22 33.056 -49.897 38.264 0.600 1.870
+ATOM 108 O ALA 22 32.492 -49.849 37.177 -0.550 1.550
+ATOM 109 N LYS 23 34.343 -50.259 38.446 -0.400 1.830
+ATOM 110 H LYS 23 34.744 -50.246 39.364 0.250 0.800
+ATOM 111 CA LYS 23 35.127 -50.695 37.292 0.100 2.265
+ATOM 112 CB LYS 23 36.621 -50.609 37.606 0.000 2.235
+ATOM 113 CG LYS 23 37.477 -50.337 36.368 0.000 2.235
+ATOM 114 CD LYS 23 38.971 -50.345 36.688 0.000 2.235
+ATOM 115 CE LYS 23 39.817 -49.901 35.496 0.250 2.235
+ATOM 116 NZ LYS 23 41.245 -50.009 35.826 -0.300 1.650
+ATOM 117 HZ1 LYS 23 41.448 -49.494 36.707 0.350 0.600
+ATOM 118 HZ2 LYS 23 41.804 -49.595 35.049 0.350 0.600
+ATOM 119 HZ3 LYS 23 41.489 -51.013 35.946 0.350 0.600
+ATOM 120 C LYS 23 34.761 -52.074 36.764 0.600 1.870
+ATOM 121 O LYS 23 34.895 -52.361 35.582 -0.550 1.550
+ATOM 122 N GLU 24 34.262 -52.912 37.700 -0.400 1.830
+ATOM 123 H GLU 24 34.162 -52.599 38.646 0.250 0.800
+ATOM 124 CA GLU 24 33.800 -54.243 37.293 0.100 2.265
+ATOM 125 CB GLU 24 33.534 -55.122 38.519 0.000 2.235
+ATOM 126 CG GLU 24 34.794 -55.422 39.338 0.000 2.235
+ATOM 127 CD GLU 24 34.452 -56.318 40.514 0.140 1.870
+ATOM 128 OE1 GLU 24 34.285 -57.518 40.309 -0.570 1.660
+ATOM 129 OE2 GLU 24 34.359 -55.814 41.632 -0.570 1.660
+ATOM 130 C GLU 24 32.582 -54.216 36.382 0.600 1.870
+ATOM 131 O GLU 24 32.455 -54.990 35.441 -0.550 1.550
+ATOM 132 N ASP 25 31.698 -53.249 36.692 -0.400 1.830
+ATOM 133 H ASP 25 31.867 -52.643 37.469 0.250 0.800
+ATOM 134 CA ASP 25 30.512 -53.078 35.853 0.100 2.265
+ATOM 135 CB ASP 25 29.430 -52.287 36.596 0.000 2.235
+ATOM 136 CG ASP 25 28.870 -53.038 37.799 0.140 1.870
+ATOM 137 OD1 ASP 25 29.168 -54.222 37.972 -0.570 1.660
+ATOM 138 OD2 ASP 25 28.128 -52.423 38.564 -0.570 1.660
+ATOM 139 C ASP 25 30.804 -52.422 34.520 0.600 1.870
+ATOM 140 O ASP 25 30.239 -52.769 33.489 -0.550 1.550
+ATOM 141 N PHE 26 31.757 -51.472 34.598 -0.400 1.830
+ATOM 142 H PHE 26 32.133 -51.242 35.496 0.250 0.800
+ATOM 143 CA PHE 26 32.240 -50.791 33.397 0.100 2.265
+ATOM 144 CB PHE 26 33.311 -49.769 33.799 0.000 2.235
+ATOM 145 CG PHE 26 33.878 -49.025 32.608 0.000 2.040
+ATOM 146 CD1 PHE 26 33.056 -48.132 31.886 0.000 1.990
+ATOM 147 CD2 PHE 26 35.228 -49.230 32.249 0.000 1.990
+ATOM 148 CE1 PHE 26 33.595 -47.425 30.793 0.000 1.990
+ATOM 149 CE2 PHE 26 35.767 -48.526 31.156 0.000 1.990
+ATOM 150 CZ PHE 26 34.947 -47.626 30.443 0.000 1.990
+ATOM 151 C PHE 26 32.767 -51.742 32.339 0.600 1.870
+ATOM 152 O PHE 26 32.348 -51.718 31.190 -0.550 1.550
+ATOM 153 N LEU 27 33.702 -52.589 32.811 -0.400 1.830
+ATOM 154 H LEU 27 33.942 -52.555 33.781 0.250 0.800
+ATOM 155 CA LEU 27 34.370 -53.541 31.925 0.100 2.265
+ATOM 156 CB LEU 27 35.554 -54.187 32.647 0.000 2.235
+ATOM 157 CG LEU 27 36.644 -53.167 33.002 0.000 2.265
+ATOM 158 CD1 LEU 27 37.730 -53.763 33.898 0.000 2.165
+ATOM 159 CD2 LEU 27 37.233 -52.506 31.757 0.000 2.165
+ATOM 160 C LEU 27 33.459 -54.590 31.323 0.600 1.870
+ATOM 161 O LEU 27 33.648 -55.030 30.200 -0.550 1.550
+ATOM 162 N LYS 28 32.432 -54.934 32.119 -0.400 1.830
+ATOM 163 H LYS 28 32.351 -54.517 33.026 0.250 0.800
+ATOM 164 CA LYS 28 31.438 -55.909 31.678 0.100 2.265
+ATOM 165 CB LYS 28 30.550 -56.176 32.882 0.000 2.235
+ATOM 166 CG LYS 28 29.969 -57.578 33.040 0.000 2.235
+ATOM 167 CD LYS 28 29.380 -57.683 34.449 0.000 2.235
+ATOM 168 CE LYS 28 30.467 -57.502 35.517 0.250 2.235
+ATOM 169 NZ LYS 28 29.857 -57.124 36.799 -0.300 1.650
+ATOM 170 HZ1 LYS 28 29.029 -57.727 36.972 0.350 0.600
+ATOM 171 HZ2 LYS 28 29.565 -56.125 36.758 0.350 0.600
+ATOM 172 HZ3 LYS 28 30.546 -57.245 37.570 0.350 0.600
+ATOM 173 C LYS 28 30.635 -55.468 30.464 0.600 1.870
+ATOM 174 O LYS 28 30.490 -56.183 29.479 -0.550 1.550
+ATOM 175 N LYS 29 30.149 -54.215 30.592 -0.400 1.830
+ATOM 176 H LYS 29 30.335 -53.698 31.427 0.250 0.800
+ATOM 177 CA LYS 29 29.434 -53.586 29.480 0.100 2.265
+ATOM 178 CB LYS 29 28.668 -52.349 29.952 0.000 2.235
+ATOM 179 CG LYS 29 27.795 -52.524 31.197 0.000 2.235
+ATOM 180 CD LYS 29 26.541 -53.368 30.980 0.000 2.235
+ATOM 181 CE LYS 29 25.734 -53.483 32.276 0.250 2.235
+ATOM 182 NZ LYS 29 24.479 -54.207 32.028 -0.300 1.650
+ATOM 183 HZ1 LYS 29 24.683 -55.093 31.525 0.350 0.600
+ATOM 184 HZ2 LYS 29 23.847 -53.617 31.450 0.350 0.600
+ATOM 185 HZ3 LYS 29 24.015 -54.419 32.935 0.350 0.600
+ATOM 186 C LYS 29 30.336 -53.182 28.325 0.600 1.870
+ATOM 187 O LYS 29 29.911 -53.084 27.183 -0.550 1.550
+ATOM 188 N TRP 30 31.615 -52.957 28.688 -0.400 1.830
+ATOM 189 H TRP 30 31.874 -53.040 29.651 0.250 0.800
+ATOM 190 CA TRP 30 32.634 -52.616 27.695 0.100 2.265
+ATOM 191 CB TRP 30 33.894 -52.157 28.433 0.000 2.235
+ATOM 192 CG TRP 30 34.859 -51.413 27.542 -0.030 2.040
+ATOM 193 CD2 TRP 30 34.803 -50.029 27.137 0.100 2.040
+ATOM 194 CE2 TRP 30 35.965 -49.776 26.334 -0.040 2.040
+ATOM 195 CE3 TRP 30 33.880 -48.993 27.388 -0.030 1.990
+ATOM 196 CD1 TRP 30 36.035 -51.919 26.965 0.060 2.100
+ATOM 197 NE1 TRP 30 36.689 -50.960 26.257 -0.360 1.720
+ATOM 198 HE1 TRP 30 37.535 -51.081 25.777 0.300 0.800
+ATOM 199 CZ2 TRP 30 36.182 -48.489 25.797 0.000 1.990
+ATOM 200 CZ3 TRP 30 34.107 -47.711 26.845 0.000 1.990
+ATOM 201 CH2 TRP 30 35.250 -47.459 26.053 0.000 1.990
+ATOM 202 C TRP 30 32.926 -53.753 26.732 0.600 1.870
+ATOM 203 O TRP 30 33.001 -53.562 25.526 -0.550 1.550
+ATOM 204 N GLU 31 33.058 -54.954 27.332 -0.400 1.830
+ATOM 205 H GLU 31 32.925 -55.026 28.322 0.250 0.800
+ATOM 206 CA GLU 31 33.310 -56.152 26.531 0.100 2.265
+ATOM 207 CB GLU 31 33.658 -57.330 27.439 0.000 2.235
+ATOM 208 CG GLU 31 34.970 -57.161 28.210 0.000 2.235
+ATOM 209 CD GLU 31 35.071 -58.256 29.255 0.140 1.870
+ATOM 210 OE1 GLU 31 34.564 -58.057 30.357 -0.570 1.660
+ATOM 211 OE2 GLU 31 35.656 -59.299 28.963 -0.570 1.660
+ATOM 212 C GLU 31 32.142 -56.518 25.642 0.600 1.870
+ATOM 213 O GLU 31 32.283 -56.748 24.447 -0.550 1.550
+ATOM 214 N THR 32 30.965 -56.530 26.295 -0.400 1.830
+ATOM 215 H THR 32 30.928 -56.369 27.283 0.250 0.800
+ATOM 216 CA THR 32 29.747 -56.809 25.536 0.100 2.265
+ATOM 217 CB THR 32 29.175 -58.179 25.917 0.250 2.265
+ATOM 218 OG1 THR 32 28.963 -58.259 27.332 -0.650 1.550
+ATOM 219 HG1 THR 32 29.814 -58.155 27.736 0.400 0.760
+ATOM 220 CG2 THR 32 30.049 -59.338 25.431 0.000 2.165
+ATOM 221 C THR 32 28.679 -55.732 25.677 0.600 1.870
+ATOM 222 O THR 32 27.767 -55.838 26.493 -0.550 1.550
+ATOM 223 N PRO 33 28.810 -54.673 24.829 -0.250 1.830
+ATOM 224 CD PRO 33 29.899 -54.378 23.905 0.100 2.235
+ATOM 225 CA PRO 33 27.761 -53.649 24.789 0.100 2.265
+ATOM 226 CB PRO 33 28.385 -52.523 23.948 0.000 2.235
+ATOM 227 CG PRO 33 29.871 -52.860 23.833 0.000 2.235
+ATOM 228 C PRO 33 26.484 -54.167 24.154 0.600 1.870
+ATOM 229 O PRO 33 26.493 -55.109 23.369 -0.550 1.550
+ATOM 230 N SER 34 25.381 -53.481 24.510 -0.400 1.830
+ATOM 231 H SER 34 25.443 -52.721 25.160 0.250 0.800
+ATOM 232 CA SER 34 24.151 -53.775 23.772 0.100 2.265
+ATOM 233 CB SER 34 22.922 -53.301 24.558 0.250 2.235
+ATOM 234 OG SER 34 21.721 -53.765 23.927 -0.650 1.550
+ATOM 235 HG SER 34 21.700 -53.387 23.058 0.400 0.760
+ATOM 236 C SER 34 24.173 -53.157 22.386 0.600 1.870
+ATOM 237 O SER 34 24.775 -52.112 22.167 -0.550 1.550
+ATOM 238 N GLN 35 23.499 -53.859 21.455 -0.400 1.830
+ATOM 239 H GLN 35 23.009 -54.698 21.692 0.250 0.800
+ATOM 240 CA GLN 35 23.454 -53.306 20.102 0.100 2.265
+ATOM 241 CB GLN 35 23.508 -54.432 19.055 0.000 2.235
+ATOM 242 CG GLN 35 24.663 -55.424 19.227 0.000 2.235
+ATOM 243 CD GLN 35 25.993 -54.744 18.988 0.550 1.870
+ATOM 244 OE1 GLN 35 26.229 -54.120 17.960 -0.550 1.550
+ATOM 245 NE2 GLN 35 26.863 -54.920 19.997 -0.600 1.830
+ATOM 246 HE21 GLN 35 26.611 -55.454 20.806 0.300 0.800
+ATOM 247 HE22 GLN 35 27.777 -54.520 19.943 0.300 0.800
+ATOM 248 C GLN 35 22.257 -52.387 19.906 0.600 1.870
+ATOM 249 O GLN 35 22.343 -51.178 20.092 -0.550 1.550
+ATOM 250 N ASN 36 21.125 -53.031 19.554 -0.400 1.830
+ATOM 251 H ASN 36 21.086 -54.026 19.459 0.250 0.800
+ATOM 252 CA ASN 36 19.899 -52.255 19.395 0.100 2.265
+ATOM 253 CB ASN 36 19.310 -52.431 17.989 0.000 2.235
+ATOM 254 CG ASN 36 20.167 -51.783 16.914 0.550 1.870
+ATOM 255 OD1 ASN 36 21.212 -51.191 17.156 -0.550 1.550
+ATOM 256 ND2 ASN 36 19.647 -51.919 15.684 -0.600 1.830
+ATOM 257 HD21 ASN 36 18.788 -52.414 15.550 0.300 0.800
+ATOM 258 HD22 ASN 36 20.114 -51.532 14.889 0.300 0.800
+ATOM 259 C ASN 36 18.869 -52.655 20.428 0.600 1.870
+ATOM 260 O ASN 36 18.805 -53.802 20.855 -0.550 1.550
+ATOM 261 N THR 37 18.056 -51.648 20.797 -0.400 1.830
+ATOM 262 H THR 37 18.262 -50.718 20.489 0.250 0.800
+ATOM 263 CA THR 37 16.966 -51.944 21.731 0.100 2.265
+ATOM 264 CB THR 37 17.477 -51.845 23.183 0.250 2.265
+ATOM 265 OG1 THR 37 16.488 -52.304 24.108 -0.650 1.550
+ATOM 266 HG1 THR 37 15.716 -51.768 23.974 0.400 0.760
+ATOM 267 CG2 THR 37 17.965 -50.444 23.550 0.000 2.165
+ATOM 268 C THR 37 15.685 -51.136 21.509 0.600 1.870
+ATOM 269 O THR 37 14.766 -51.154 22.319 -0.550 1.550
+ATOM 270 N ALA 38 15.671 -50.430 20.358 -0.400 1.830
+ATOM 271 H ALA 38 16.449 -50.451 19.734 0.250 0.800
+ATOM 272 CA ALA 38 14.498 -49.621 20.033 0.100 2.265
+ATOM 273 CB ALA 38 14.556 -48.269 20.749 0.000 2.165
+ATOM 274 C ALA 38 14.368 -49.381 18.545 0.600 1.870
+ATOM 275 O ALA 38 15.218 -49.771 17.757 -0.550 1.550
+ATOM 276 N GLN 39 13.247 -48.719 18.199 -0.400 1.830
+ATOM 277 H GLN 39 12.587 -48.448 18.900 0.250 0.800
+ATOM 278 CA GLN 39 13.017 -48.361 16.800 0.100 2.265
+ATOM 279 CB GLN 39 11.957 -49.276 16.184 0.000 2.235
+ATOM 280 CG GLN 39 12.471 -50.706 15.991 0.000 2.235
+ATOM 281 CD GLN 39 11.347 -51.599 15.513 0.550 1.870
+ATOM 282 OE1 GLN 39 10.736 -52.340 16.276 -0.550 1.550
+ATOM 283 NE2 GLN 39 11.106 -51.502 14.196 -0.600 1.830
+ATOM 284 HE21 GLN 39 11.650 -50.882 13.631 0.300 0.800
+ATOM 285 HE22 GLN 39 10.385 -52.048 13.770 0.300 0.800
+ATOM 286 C GLN 39 12.647 -46.897 16.653 0.600 1.870
+ATOM 287 O GLN 39 12.389 -46.202 17.628 -0.550 1.550
+ATOM 288 N LEU 40 12.668 -46.454 15.379 -0.400 1.830
+ATOM 289 H LEU 40 12.823 -47.097 14.629 0.250 0.800
+ATOM 290 CA LEU 40 12.552 -45.016 15.132 0.100 2.265
+ATOM 291 CB LEU 40 13.079 -44.700 13.721 0.000 2.235
+ATOM 292 CG LEU 40 13.454 -43.237 13.428 0.000 2.265
+ATOM 293 CD1 LEU 40 12.311 -42.456 12.778 0.000 2.165
+ATOM 294 CD2 LEU 40 14.052 -42.524 14.646 0.000 2.165
+ATOM 295 C LEU 40 11.187 -44.408 15.425 0.600 1.870
+ATOM 296 O LEU 40 11.077 -43.385 16.092 -0.550 1.550
+ATOM 297 N ASP 41 10.143 -45.100 14.927 -0.400 1.830
+ATOM 298 H ASP 41 10.274 -45.929 14.384 0.250 0.800
+ATOM 299 CA ASP 41 8.820 -44.599 15.292 0.100 2.265
+ATOM 300 CB ASP 41 7.891 -44.449 14.087 0.000 2.235
+ATOM 301 CG ASP 41 7.834 -42.983 13.720 0.140 1.870
+ATOM 302 OD1 ASP 41 7.070 -42.248 14.344 -0.570 1.660
+ATOM 303 OD2 ASP 41 8.570 -42.579 12.821 -0.570 1.660
+ATOM 304 C ASP 41 8.126 -45.297 16.441 0.600 1.870
+ATOM 305 O ASP 41 6.916 -45.485 16.453 -0.550 1.550
+ATOM 306 N GLN 42 8.967 -45.592 17.453 -0.400 1.830
+ATOM 307 H GLN 42 9.956 -45.517 17.323 0.250 0.800
+ATOM 308 CA GLN 42 8.398 -45.692 18.796 0.100 2.265
+ATOM 309 CB GLN 42 9.248 -46.616 19.662 0.000 2.235
+ATOM 310 CG GLN 42 9.383 -48.035 19.114 0.000 2.235
+ATOM 311 CD GLN 42 10.209 -48.842 20.087 0.550 1.870
+ATOM 312 OE1 GLN 42 11.294 -48.450 20.504 -0.550 1.550
+ATOM 313 NE2 GLN 42 9.624 -49.990 20.460 -0.600 1.830
+ATOM 314 HE21 GLN 42 8.754 -50.288 20.065 0.300 0.800
+ATOM 315 HE22 GLN 42 10.060 -50.559 21.156 0.300 0.800
+ATOM 316 C GLN 42 8.284 -44.330 19.470 0.600 1.870
+ATOM 317 O GLN 42 7.898 -44.218 20.625 -0.550 1.550
+ATOM 318 N PHE 43 8.654 -43.296 18.681 -0.400 1.830
+ATOM 319 H PHE 43 8.963 -43.444 17.743 0.250 0.800
+ATOM 320 CA PHE 43 8.696 -41.945 19.222 0.100 2.265
+ATOM 321 CB PHE 43 10.149 -41.489 19.404 0.000 2.235
+ATOM 322 CG PHE 43 10.928 -42.465 20.257 0.000 2.040
+ATOM 323 CD1 PHE 43 10.815 -42.402 21.663 0.000 1.990
+ATOM 324 CD2 PHE 43 11.753 -43.428 19.631 0.000 1.990
+ATOM 325 CE1 PHE 43 11.530 -43.321 22.456 0.000 1.990
+ATOM 326 CE2 PHE 43 12.469 -44.347 20.424 0.000 1.990
+ATOM 327 CZ PHE 43 12.346 -44.285 21.828 0.000 1.990
+ATOM 328 C PHE 43 7.985 -40.954 18.326 0.600 1.870
+ATOM 329 O PHE 43 8.059 -41.019 17.104 -0.550 1.550
+ATOM 330 N ASP 44 7.303 -40.017 19.009 -0.400 1.830
+ATOM 331 H ASP 44 7.265 -40.078 20.005 0.250 0.800
+ATOM 332 CA ASP 44 6.799 -38.824 18.332 0.100 2.265
+ATOM 333 CB ASP 44 5.416 -38.419 18.855 0.000 2.235
+ATOM 334 CG ASP 44 4.370 -39.454 18.485 0.140 1.870
+ATOM 335 OD1 ASP 44 4.172 -39.693 17.296 -0.570 1.660
+ATOM 336 OD2 ASP 44 3.758 -40.016 19.392 -0.570 1.660
+ATOM 337 C ASP 44 7.768 -37.682 18.535 0.600 1.870
+ATOM 338 O ASP 44 8.198 -37.385 19.643 -0.550 1.550
+ATOM 339 N ARG 45 8.131 -37.080 17.393 -0.400 1.830
+ATOM 340 H ARG 45 7.661 -37.283 16.534 0.250 0.800
+ATOM 341 CA ARG 45 9.263 -36.161 17.447 0.100 2.265
+ATOM 342 CB ARG 45 10.185 -36.472 16.267 0.000 2.235
+ATOM 343 CG ARG 45 10.668 -37.926 16.362 0.000 2.235
+ATOM 344 CD ARG 45 11.440 -38.443 15.150 0.100 2.235
+ATOM 345 NE ARG 45 10.588 -38.512 13.960 -0.400 1.830
+ATOM 346 HE ARG 45 10.542 -37.727 13.343 0.300 0.800
+ATOM 347 CZ ARG 45 9.861 -39.624 13.708 0.500 1.870
+ATOM 348 NH1 ARG 45 9.847 -40.649 14.562 -0.450 1.830
+ATOM 349 HH11 ARG 45 10.373 -40.628 15.411 0.350 0.600
+ATOM 350 HH12 ARG 45 9.294 -41.456 14.343 0.350 0.600
+ATOM 351 NH2 ARG 45 9.148 -39.698 12.586 -0.450 1.830
+ATOM 352 HH21 ARG 45 9.139 -38.936 11.938 0.350 0.600
+ATOM 353 HH22 ARG 45 8.616 -40.525 12.385 0.350 0.600
+ATOM 354 C ARG 45 8.850 -34.706 17.540 0.600 1.870
+ATOM 355 O ARG 45 8.020 -34.223 16.780 -0.550 1.550
+ATOM 356 N ILE 46 9.437 -34.053 18.563 -0.400 1.830
+ATOM 357 H ILE 46 10.187 -34.475 19.071 0.250 0.800
+ATOM 358 CA ILE 46 8.879 -32.767 18.980 0.100 2.265
+ATOM 359 CB ILE 46 8.536 -32.785 20.485 0.000 2.265
+ATOM 360 CG2 ILE 46 7.701 -31.552 20.857 0.000 2.165
+ATOM 361 CG1 ILE 46 7.798 -34.070 20.876 0.000 2.235
+ATOM 362 CD1 ILE 46 7.613 -34.229 22.385 0.000 2.165
+ATOM 363 C ILE 46 9.722 -31.550 18.613 0.600 1.870
+ATOM 364 O ILE 46 9.371 -30.811 17.702 -0.550 1.550
+ATOM 365 N LYS 47 10.825 -31.355 19.370 -0.400 1.830
+ATOM 366 H LYS 47 11.081 -32.015 20.077 0.250 0.800
+ATOM 367 CA LYS 47 11.553 -30.091 19.218 0.100 2.265
+ATOM 368 CB LYS 47 10.998 -29.039 20.194 0.000 2.235
+ATOM 369 CG LYS 47 11.763 -27.709 20.174 0.000 2.235
+ATOM 370 CD LYS 47 11.201 -26.623 21.087 0.000 2.235
+ATOM 371 CE LYS 47 12.063 -25.356 21.083 0.250 2.235
+ATOM 372 NZ LYS 47 12.177 -24.814 19.718 -0.300 1.650
+ATOM 373 HZ1 LYS 47 11.246 -24.816 19.255 0.350 0.600
+ATOM 374 HZ2 LYS 47 12.836 -25.399 19.163 0.350 0.600
+ATOM 375 HZ3 LYS 47 12.531 -23.837 19.772 0.350 0.600
+ATOM 376 C LYS 47 13.048 -30.241 19.410 0.600 1.870
+ATOM 377 O LYS 47 13.496 -30.794 20.402 -0.550 1.550
+ATOM 378 N THR 48 13.806 -29.696 18.437 -0.400 1.830
+ATOM 379 H THR 48 13.376 -29.238 17.657 0.250 0.800
+ATOM 380 CA THR 48 15.261 -29.736 18.584 0.100 2.265
+ATOM 381 CB THR 48 15.934 -29.284 17.284 0.250 2.265
+ATOM 382 OG1 THR 48 15.443 -30.064 16.189 -0.650 1.550
+ATOM 383 HG1 THR 48 15.500 -30.974 16.454 0.400 0.760
+ATOM 384 CG2 THR 48 17.459 -29.384 17.349 0.000 2.165
+ATOM 385 C THR 48 15.797 -28.967 19.784 0.600 1.870
+ATOM 386 O THR 48 15.646 -27.758 19.912 -0.550 1.550
+ATOM 387 N LEU 49 16.433 -29.773 20.656 -0.400 1.830
+ATOM 388 H LEU 49 16.496 -30.747 20.439 0.250 0.800
+ATOM 389 CA LEU 49 17.089 -29.258 21.860 0.100 2.265
+ATOM 390 CB LEU 49 17.374 -30.401 22.833 0.000 2.235
+ATOM 391 CG LEU 49 16.136 -31.181 23.255 0.000 2.265
+ATOM 392 CD1 LEU 49 16.515 -32.447 24.018 0.000 2.165
+ATOM 393 CD2 LEU 49 15.153 -30.303 24.023 0.000 2.165
+ATOM 394 C LEU 49 18.395 -28.540 21.592 0.600 1.870
+ATOM 395 O LEU 49 18.717 -27.537 22.214 -0.550 1.550
+ATOM 396 N GLY 50 19.131 -29.130 20.631 -0.400 1.830
+ATOM 397 H GLY 50 18.788 -29.959 20.187 0.250 0.800
+ATOM 398 CA GLY 50 20.449 -28.602 20.287 0.100 2.235
+ATOM 399 C GLY 50 20.958 -29.211 18.999 0.600 1.870
+ATOM 400 O GLY 50 20.478 -30.247 18.559 -0.550 1.550
+ATOM 401 N THR 51 21.948 -28.516 18.407 -0.400 1.830
+ATOM 402 H THR 51 22.288 -27.666 18.809 0.250 0.800
+ATOM 403 CA THR 51 22.504 -29.037 17.155 0.100 2.265
+ATOM 404 CB THR 51 22.263 -28.048 16.010 0.250 2.265
+ATOM 405 OG1 THR 51 22.816 -26.769 16.339 -0.650 1.550
+ATOM 406 HG1 THR 51 23.732 -26.913 16.536 0.400 0.760
+ATOM 407 CG2 THR 51 20.780 -27.915 15.648 0.000 2.165
+ATOM 408 C THR 51 23.977 -29.404 17.239 0.600 1.870
+ATOM 409 O THR 51 24.667 -29.090 18.202 -0.550 1.550
+ATOM 410 N GLY 52 24.418 -30.074 16.154 -0.400 1.830
+ATOM 411 H GLY 52 23.753 -30.349 15.461 0.250 0.800
+ATOM 412 CA GLY 52 25.824 -30.445 15.984 0.100 2.235
+ATOM 413 C GLY 52 26.218 -30.540 14.519 0.600 1.870
+ATOM 414 O GLY 52 25.415 -30.328 13.616 -0.550 1.550
+ATOM 415 N SER 53 27.511 -30.863 14.320 -0.400 1.830
+ATOM 416 H SER 53 28.104 -31.114 15.085 0.250 0.800
+ATOM 417 CA SER 53 28.015 -30.888 12.945 0.100 2.265
+ATOM 418 CB SER 53 29.558 -30.884 12.929 0.250 2.235
+ATOM 419 OG SER 53 30.115 -32.181 13.201 -0.650 1.550
+ATOM 420 HG SER 53 30.343 -32.235 14.124 0.400 0.760
+ATOM 421 C SER 53 27.420 -31.974 12.051 0.600 1.870
+ATOM 422 O SER 53 27.203 -31.777 10.859 -0.550 1.550
+ATOM 423 N PHE 54 27.143 -33.122 12.709 -0.400 1.830
+ATOM 424 H PHE 54 27.332 -33.202 13.688 0.250 0.800
+ATOM 425 CA PHE 54 26.482 -34.213 12.001 0.100 2.265
+ATOM 426 CB PHE 54 27.480 -35.292 11.539 0.000 2.235
+ATOM 427 CG PHE 54 28.420 -35.797 12.613 0.000 2.040
+ATOM 428 CD1 PHE 54 29.668 -35.160 12.789 0.000 1.990
+ATOM 429 CD2 PHE 54 28.055 -36.917 13.389 0.000 1.990
+ATOM 430 CE1 PHE 54 30.579 -35.675 13.729 0.000 1.990
+ATOM 431 CE2 PHE 54 28.970 -37.438 14.324 0.000 1.990
+ATOM 432 CZ PHE 54 30.229 -36.822 14.472 0.000 1.990
+ATOM 433 C PHE 54 25.274 -34.763 12.734 0.600 1.870
+ATOM 434 O PHE 54 25.129 -35.954 12.988 -0.550 1.550
+ATOM 435 N GLY 55 24.392 -33.795 13.034 -0.400 1.830
+ATOM 436 H GLY 55 24.597 -32.838 12.822 0.250 0.800
+ATOM 437 CA GLY 55 23.086 -34.173 13.553 0.100 2.235
+ATOM 438 C GLY 55 22.566 -33.222 14.606 0.600 1.870
+ATOM 439 O GLY 55 22.970 -32.068 14.687 -0.550 1.550
+ATOM 440 N ARG 56 21.634 -33.776 15.404 -0.400 1.830
+ATOM 441 H ARG 56 21.363 -34.729 15.255 0.250 0.800
+ATOM 442 CA ARG 56 20.960 -32.967 16.420 0.100 2.265
+ATOM 443 CB ARG 56 19.874 -32.092 15.768 0.000 2.235
+ATOM 444 CG ARG 56 18.848 -32.869 14.934 0.000 2.235
+ATOM 445 CD ARG 56 17.806 -31.979 14.249 0.100 2.235
+ATOM 446 NE ARG 56 18.408 -31.112 13.234 -0.400 1.830
+ATOM 447 HE ARG 56 19.109 -31.472 12.618 0.300 0.800
+ATOM 448 CZ ARG 56 17.945 -29.857 13.045 0.500 1.870
+ATOM 449 NH1 ARG 56 17.026 -29.335 13.849 -0.450 1.830
+ATOM 450 HH11 ARG 56 16.652 -29.855 14.620 0.350 0.600
+ATOM 451 HH12 ARG 56 16.700 -28.404 13.684 0.350 0.600
+ATOM 452 NH2 ARG 56 18.404 -29.120 12.037 -0.450 1.830
+ATOM 453 HH21 ARG 56 18.043 -28.196 11.892 0.350 0.600
+ATOM 454 HH22 ARG 56 19.100 -29.481 11.413 0.350 0.600
+ATOM 455 C ARG 56 20.377 -33.812 17.540 0.600 1.870
+ATOM 456 O ARG 56 19.969 -34.951 17.336 -0.550 1.550
+ATOM 457 N VAL 57 20.348 -33.186 18.732 -0.400 1.830
+ATOM 458 H VAL 57 20.738 -32.270 18.831 0.250 0.800
+ATOM 459 CA VAL 57 19.602 -33.808 19.825 0.100 2.265
+ATOM 460 CB VAL 57 20.343 -33.645 21.164 0.000 2.265
+ATOM 461 CG1 VAL 57 19.689 -34.471 22.271 0.000 2.165
+ATOM 462 CG2 VAL 57 21.824 -33.998 21.039 0.000 2.165
+ATOM 463 C VAL 57 18.209 -33.208 19.912 0.600 1.870
+ATOM 464 O VAL 57 18.049 -31.993 19.896 -0.550 1.550
+ATOM 465 N MET 58 17.209 -34.112 19.985 -0.400 1.830
+ATOM 466 H MET 58 17.403 -35.093 19.965 0.250 0.800
+ATOM 467 CA MET 58 15.841 -33.602 20.087 0.100 2.265
+ATOM 468 CB MET 58 15.026 -33.857 18.820 0.000 2.235
+ATOM 469 CG MET 58 15.684 -33.430 17.509 0.060 2.235
+ATOM 470 SD MET 58 14.545 -33.511 16.117 -0.120 1.970
+ATOM 471 CE MET 58 13.775 -35.090 16.504 0.060 2.165
+ATOM 472 C MET 58 15.047 -34.145 21.255 0.600 1.870
+ATOM 473 O MET 58 15.303 -35.217 21.785 -0.550 1.550
+ATOM 474 N LEU 59 14.027 -33.342 21.600 -0.400 1.830
+ATOM 475 H LEU 59 13.951 -32.456 21.151 0.250 0.800
+ATOM 476 CA LEU 59 12.976 -33.815 22.494 0.100 2.265
+ATOM 477 CB LEU 59 12.266 -32.621 23.140 0.000 2.235
+ATOM 478 CG LEU 59 11.121 -32.953 24.106 0.000 2.265
+ATOM 479 CD1 LEU 59 11.548 -33.891 25.233 0.000 2.165
+ATOM 480 CD2 LEU 59 10.477 -31.681 24.654 0.000 2.165
+ATOM 481 C LEU 59 11.992 -34.686 21.746 0.600 1.870
+ATOM 482 O LEU 59 11.394 -34.282 20.757 -0.550 1.550
+ATOM 483 N VAL 60 11.872 -35.907 22.281 -0.400 1.830
+ATOM 484 H VAL 60 12.432 -36.150 23.071 0.250 0.800
+ATOM 485 CA VAL 60 10.900 -36.851 21.747 0.100 2.265
+ATOM 486 CB VAL 60 11.614 -38.007 21.030 0.000 2.265
+ATOM 487 CG1 VAL 60 12.337 -37.496 19.785 0.000 2.165
+ATOM 488 CG2 VAL 60 12.559 -38.779 21.957 0.000 2.165
+ATOM 489 C VAL 60 9.994 -37.361 22.851 0.600 1.870
+ATOM 490 O VAL 60 10.192 -37.075 24.026 -0.550 1.550
+ATOM 491 N LYS 61 8.997 -38.146 22.415 -0.400 1.830
+ATOM 492 H LYS 61 8.850 -38.291 21.436 0.250 0.800
+ATOM 493 CA LYS 61 8.149 -38.797 23.406 0.100 2.265
+ATOM 494 CB LYS 61 6.796 -38.080 23.473 0.000 2.235
+ATOM 495 CG LYS 61 5.836 -38.565 24.564 0.000 2.235
+ATOM 496 CD LYS 61 4.461 -37.906 24.429 0.000 2.235
+ATOM 497 CE LYS 61 3.428 -38.467 25.407 0.250 2.235
+ATOM 498 NZ LYS 61 2.151 -37.755 25.221 -0.300 1.650
+ATOM 499 HZ1 LYS 61 1.914 -37.714 24.210 0.350 0.600
+ATOM 500 HZ2 LYS 61 2.225 -36.787 25.593 0.350 0.600
+ATOM 501 HZ3 LYS 61 1.393 -38.253 25.727 0.350 0.600
+ATOM 502 C LYS 61 7.972 -40.251 23.034 0.600 1.870
+ATOM 503 O LYS 61 7.699 -40.578 21.887 -0.550 1.550
+ATOM 504 N HSD 62 8.130 -41.111 24.055 -0.400 1.830
+ATOM 505 H HSD 62 8.376 -40.783 24.966 0.250 0.800
+ATOM 506 CA HSD 62 7.780 -42.506 23.808 0.100 2.265
+ATOM 507 CB HSD 62 8.456 -43.404 24.850 0.000 2.235
+ATOM 508 CG HSD 62 8.333 -44.855 24.454 0.100 2.040
+ATOM 509 ND1 HSD 62 8.801 -45.354 23.298 -0.400 1.720
+ATOM 510 CE1 HSD 62 8.512 -46.693 23.288 0.300 2.100
+ATOM 511 CD2 HSD 62 7.743 -45.890 25.183 0.100 2.100
+ATOM 512 NE2 HSD 62 7.862 -47.023 24.447 -0.400 1.720
+ATOM 513 HE2 HSD 62 7.534 -47.912 24.692 0.300 0.800
+ATOM 514 C HSD 62 6.271 -42.678 23.740 0.600 1.870
+ATOM 515 O HSD 62 5.521 -42.222 24.596 -0.550 1.550
+ATOM 516 N LYS 63 5.879 -43.307 22.616 -0.400 1.830
+ATOM 517 H LYS 63 6.590 -43.713 22.041 0.250 0.800
+ATOM 518 CA LYS 63 4.491 -43.254 22.140 0.100 2.265
+ATOM 519 CB LYS 63 4.360 -44.044 20.835 0.000 2.235
+ATOM 520 CG LYS 63 4.604 -43.199 19.583 0.000 2.235
+ATOM 521 CD LYS 63 4.639 -44.054 18.316 0.000 2.235
+ATOM 522 CE LYS 63 4.537 -43.256 17.008 0.250 2.235
+ATOM 523 NZ LYS 63 5.616 -42.263 16.899 -0.300 1.650
+ATOM 524 HZ1 LYS 63 6.542 -42.727 16.796 0.350 0.600
+ATOM 525 HZ2 LYS 63 5.611 -41.654 17.743 0.350 0.600
+ATOM 526 HZ3 LYS 63 5.450 -41.663 16.066 0.350 0.600
+ATOM 527 C LYS 63 3.387 -43.652 23.105 0.600 1.870
+ATOM 528 O LYS 63 2.400 -42.941 23.260 -0.550 1.550
+ATOM 529 N GLU 64 3.588 -44.823 23.738 -0.400 1.830
+ATOM 530 H GLU 64 4.433 -45.344 23.614 0.250 0.800
+ATOM 531 CA GLU 64 2.528 -45.256 24.644 0.100 2.265
+ATOM 532 CB GLU 64 2.142 -46.709 24.361 0.000 2.235
+ATOM 533 CG GLU 64 0.725 -47.038 24.839 0.000 2.235
+ATOM 534 CD GLU 64 0.364 -48.451 24.430 0.140 1.870
+ATOM 535 OE1 GLU 64 -0.258 -48.618 23.383 -0.570 1.660
+ATOM 536 OE2 GLU 64 0.706 -49.379 25.161 -0.570 1.660
+ATOM 537 C GLU 64 2.834 -45.005 26.108 0.600 1.870
+ATOM 538 O GLU 64 2.036 -44.436 26.844 -0.550 1.550
+ATOM 539 N SER 65 4.062 -45.414 26.479 -0.400 1.830
+ATOM 540 H SER 65 4.655 -45.897 25.835 0.250 0.800
+ATOM 541 CA SER 65 4.583 -44.956 27.765 0.100 2.265
+ATOM 542 CB SER 65 5.631 -45.935 28.295 0.250 2.235
+ATOM 543 OG SER 65 5.077 -47.253 28.345 -0.650 1.550
+ATOM 544 HG SER 65 5.758 -47.827 28.671 0.400 0.760
+ATOM 545 C SER 65 5.168 -43.565 27.630 0.600 1.870
+ATOM 546 O SER 65 6.230 -43.375 27.053 -0.550 1.550
+ATOM 547 N GLY 66 4.397 -42.599 28.165 -0.400 1.830
+ATOM 548 H GLY 66 3.619 -42.849 28.741 0.250 0.800
+ATOM 549 CA GLY 66 4.611 -41.198 27.798 0.100 2.235
+ATOM 550 C GLY 66 5.781 -40.442 28.412 0.600 1.870
+ATOM 551 O GLY 66 5.740 -39.228 28.567 -0.550 1.550
+ATOM 552 N ASN 67 6.843 -41.213 28.725 -0.400 1.830
+ATOM 553 H ASN 67 6.795 -42.207 28.619 0.250 0.800
+ATOM 554 CA ASN 67 8.093 -40.588 29.152 0.100 2.265
+ATOM 555 CB ASN 67 9.099 -41.638 29.636 0.000 2.235
+ATOM 556 CG ASN 67 8.532 -42.510 30.742 0.550 1.870
+ATOM 557 OD1 ASN 67 7.763 -42.079 31.592 -0.550 1.550
+ATOM 558 ND2 ASN 67 8.958 -43.783 30.675 -0.600 1.830
+ATOM 559 HD21 ASN 67 9.586 -44.075 29.952 0.300 0.800
+ATOM 560 HD22 ASN 67 8.650 -44.455 31.348 0.300 0.800
+ATOM 561 C ASN 67 8.731 -39.793 28.033 0.600 1.870
+ATOM 562 O ASN 67 8.695 -40.175 26.870 -0.550 1.550
+ATOM 563 N HIS 68 9.312 -38.660 28.455 -0.400 1.830
+ATOM 564 H HIS 68 9.323 -38.430 29.427 0.250 0.800
+ATOM 565 CA HIS 68 10.026 -37.847 27.477 0.100 2.265
+ATOM 566 CB HIS 68 9.755 -36.361 27.712 0.000 2.235
+ATOM 567 CG HIS 68 8.335 -36.029 27.316 0.100 2.040
+ATOM 568 ND1 HIS 68 7.250 -36.371 28.037 -0.400 1.720
+ATOM 569 HD1 HIS 68 7.240 -36.874 28.876 0.300 0.800
+ATOM 570 CD2 HIS 68 7.918 -35.334 26.178 0.100 2.100
+ATOM 571 NE2 HIS 68 6.567 -35.258 26.220 -0.400 1.720
+ATOM 572 CE1 HIS 68 6.154 -35.894 27.364 0.300 2.100
+ATOM 573 C HIS 68 11.510 -38.133 27.482 0.600 1.870
+ATOM 574 O HIS 68 12.112 -38.419 28.510 -0.550 1.550
+ATOM 575 N TYR 69 12.061 -38.062 26.258 -0.400 1.830
+ATOM 576 H TYR 69 11.493 -37.838 25.466 0.250 0.800
+ATOM 577 CA TYR 69 13.477 -38.383 26.096 0.100 2.265
+ATOM 578 CB TYR 69 13.664 -39.780 25.497 0.000 2.235
+ATOM 579 CG TYR 69 13.175 -40.868 26.420 0.000 2.040
+ATOM 580 CD1 TYR 69 11.949 -41.498 26.126 0.000 1.990
+ATOM 581 CE1 TYR 69 11.492 -42.523 26.971 0.000 1.990
+ATOM 582 CD2 TYR 69 13.955 -41.231 27.537 0.000 1.990
+ATOM 583 CE2 TYR 69 13.494 -42.252 28.382 0.000 1.990
+ATOM 584 CZ TYR 69 12.268 -42.883 28.090 0.250 2.040
+ATOM 585 OH TYR 69 11.802 -43.880 28.923 -0.650 1.550
+ATOM 586 HH TYR 69 12.456 -44.075 29.582 0.400 0.760
+ATOM 587 C TYR 69 14.205 -37.387 25.220 0.600 1.870
+ATOM 588 O TYR 69 13.619 -36.516 24.591 -0.550 1.550
+ATOM 589 N ALA 70 15.528 -37.602 25.192 -0.400 1.830
+ATOM 590 H ALA 70 15.916 -38.294 25.797 0.250 0.800
+ATOM 591 CA ALA 70 16.350 -36.977 24.164 0.100 2.265
+ATOM 592 CB ALA 70 17.616 -36.395 24.787 0.000 2.165
+ATOM 593 C ALA 70 16.750 -38.003 23.123 0.600 1.870
+ATOM 594 O ALA 70 16.781 -39.195 23.396 -0.550 1.550
+ATOM 595 N MET 71 17.055 -37.495 21.918 -0.400 1.830
+ATOM 596 H MET 71 16.968 -36.514 21.746 0.250 0.800
+ATOM 597 CA MET 71 17.464 -38.421 20.863 0.100 2.265
+ATOM 598 CB MET 71 16.283 -38.730 19.932 0.000 2.235
+ATOM 599 CG MET 71 16.591 -39.803 18.879 0.060 2.235
+ATOM 600 SD MET 71 15.271 -40.034 17.676 -0.120 1.970
+ATOM 601 CE MET 71 14.065 -40.815 18.754 0.060 2.165
+ATOM 602 C MET 71 18.640 -37.881 20.080 0.600 1.870
+ATOM 603 O MET 71 18.545 -36.856 19.413 -0.550 1.550
+ATOM 604 N LYS 72 19.757 -38.625 20.189 -0.400 1.830
+ATOM 605 H LYS 72 19.783 -39.476 20.716 0.250 0.800
+ATOM 606 CA LYS 72 20.911 -38.170 19.423 0.100 2.265
+ATOM 607 CB LYS 72 22.195 -38.388 20.223 0.000 2.235
+ATOM 608 CG LYS 72 23.262 -37.364 19.843 0.000 2.235
+ATOM 609 CD LYS 72 24.539 -37.483 20.673 0.000 2.235
+ATOM 610 CE LYS 72 25.438 -36.283 20.399 0.250 2.235
+ATOM 611 NZ LYS 72 26.759 -36.444 21.016 -0.300 1.650
+ATOM 612 HZ1 LYS 72 27.281 -37.227 20.567 0.350 0.600
+ATOM 613 HZ2 LYS 72 26.679 -36.638 22.037 0.350 0.600
+ATOM 614 HZ3 LYS 72 27.309 -35.563 20.917 0.350 0.600
+ATOM 615 C LYS 72 20.982 -38.783 18.039 0.600 1.870
+ATOM 616 O LYS 72 21.356 -39.936 17.866 -0.550 1.550
+ATOM 617 N ILE 73 20.570 -37.942 17.070 -0.400 1.830
+ATOM 618 H ILE 73 20.314 -37.006 17.316 0.250 0.800
+ATOM 619 CA ILE 73 20.513 -38.389 15.677 0.100 2.265
+ATOM 620 CB ILE 73 19.281 -37.779 14.989 0.000 2.265
+ATOM 621 CG2 ILE 73 19.080 -38.380 13.592 0.000 2.165
+ATOM 622 CG1 ILE 73 18.029 -37.975 15.847 0.000 2.235
+ATOM 623 CD1 ILE 73 16.814 -37.217 15.314 0.000 2.165
+ATOM 624 C ILE 73 21.781 -38.019 14.929 0.600 1.870
+ATOM 625 O ILE 73 22.156 -36.856 14.858 -0.550 1.550
+ATOM 626 N LEU 74 22.428 -39.068 14.386 -0.400 1.830
+ATOM 627 H LEU 74 22.049 -39.989 14.470 0.250 0.800
+ATOM 628 CA LEU 74 23.686 -38.823 13.680 0.100 2.265
+ATOM 629 CB LEU 74 24.892 -39.467 14.383 0.000 2.235
+ATOM 630 CG LEU 74 25.109 -39.114 15.861 0.000 2.265
+ATOM 631 CD1 LEU 74 24.346 -40.037 16.812 0.000 2.165
+ATOM 632 CD2 LEU 74 26.589 -39.128 16.229 0.000 2.165
+ATOM 633 C LEU 74 23.628 -39.302 12.245 0.600 1.870
+ATOM 634 O LEU 74 23.305 -40.451 11.975 -0.550 1.550
+ATOM 635 N ASP 75 23.951 -38.371 11.326 -0.400 1.830
+ATOM 636 H ASP 75 24.258 -37.459 11.603 0.250 0.800
+ATOM 637 CA ASP 75 23.909 -38.772 9.918 0.100 2.265
+ATOM 638 CB ASP 75 23.741 -37.539 9.018 0.000 2.235
+ATOM 639 CG ASP 75 23.485 -37.942 7.573 0.140 1.870
+ATOM 640 OD1 ASP 75 24.451 -38.188 6.853 -0.570 1.660
+ATOM 641 OD2 ASP 75 22.325 -38.007 7.174 -0.570 1.660
+ATOM 642 C ASP 75 25.112 -39.606 9.510 0.600 1.870
+ATOM 643 O ASP 75 26.240 -39.130 9.476 -0.550 1.550
+ATOM 644 N LYS 76 24.799 -40.878 9.190 -0.400 1.830
+ATOM 645 H LYS 76 23.840 -41.154 9.252 0.250 0.800
+ATOM 646 CA LYS 76 25.833 -41.859 8.833 0.100 2.265
+ATOM 647 CB LYS 76 25.204 -43.168 8.353 0.000 2.235
+ATOM 648 CG LYS 76 24.675 -44.072 9.463 0.000 2.235
+ATOM 649 CD LYS 76 24.098 -45.347 8.865 0.000 2.235
+ATOM 650 CE LYS 76 23.776 -46.442 9.876 0.250 2.235
+ATOM 651 NZ LYS 76 23.271 -47.606 9.137 -0.300 1.650
+ATOM 652 HZ1 LYS 76 23.853 -47.749 8.285 0.350 0.600
+ATOM 653 HZ2 LYS 76 22.284 -47.431 8.859 0.350 0.600
+ATOM 654 HZ3 LYS 76 23.310 -48.454 9.738 0.350 0.600
+ATOM 655 C LYS 76 26.850 -41.418 7.794 0.600 1.870
+ATOM 656 O LYS 76 28.054 -41.475 8.013 -0.550 1.550
+ATOM 657 N GLN 77 26.298 -40.966 6.649 -0.400 1.830
+ATOM 658 H GLN 77 25.301 -40.926 6.569 0.250 0.800
+ATOM 659 CA GLN 77 27.158 -40.516 5.549 0.100 2.265
+ATOM 660 CB GLN 77 26.315 -40.222 4.303 0.000 2.235
+ATOM 661 CG GLN 77 25.556 -41.439 3.762 0.000 2.235
+ATOM 662 CD GLN 77 24.694 -41.039 2.576 0.550 1.870
+ATOM 663 OE1 GLN 77 23.490 -41.265 2.543 -0.550 1.550
+ATOM 664 NE2 GLN 77 25.369 -40.434 1.583 -0.600 1.830
+ATOM 665 HE21 GLN 77 24.881 -40.116 0.771 0.300 0.800
+ATOM 666 HE22 GLN 77 26.357 -40.287 1.632 0.300 0.800
+ATOM 667 C GLN 77 28.045 -39.321 5.875 0.600 1.870
+ATOM 668 O GLN 77 29.117 -39.135 5.312 -0.550 1.550
+ATOM 669 N LYS 78 27.541 -38.532 6.842 -0.400 1.830
+ATOM 670 H LYS 78 26.671 -38.764 7.281 0.250 0.800
+ATOM 671 CA LYS 78 28.300 -37.377 7.309 0.100 2.265
+ATOM 672 CB LYS 78 27.316 -36.348 7.857 0.000 2.235
+ATOM 673 CG LYS 78 27.597 -34.916 7.416 0.000 2.235
+ATOM 674 CD LYS 78 26.530 -33.951 7.935 0.000 2.235
+ATOM 675 CE LYS 78 26.761 -32.510 7.475 0.250 2.235
+ATOM 676 NZ LYS 78 28.031 -32.015 8.026 -0.300 1.650
+ATOM 677 HZ1 LYS 78 28.797 -32.661 7.748 0.350 0.600
+ATOM 678 HZ2 LYS 78 27.963 -31.973 9.064 0.350 0.600
+ATOM 679 HZ3 LYS 78 28.229 -31.065 7.654 0.350 0.600
+ATOM 680 C LYS 78 29.398 -37.698 8.316 0.600 1.870
+ATOM 681 O LYS 78 30.387 -36.985 8.423 -0.550 1.550
+ATOM 682 N VAL 79 29.191 -38.826 9.031 -0.400 1.830
+ATOM 683 H VAL 79 28.366 -39.370 8.873 0.250 0.800
+ATOM 684 CA VAL 79 30.230 -39.305 9.948 0.100 2.265
+ATOM 685 CB VAL 79 29.661 -40.391 10.877 0.000 2.265
+ATOM 686 CG1 VAL 79 30.695 -40.838 11.907 0.000 2.165
+ATOM 687 CG2 VAL 79 28.373 -39.959 11.573 0.000 2.165
+ATOM 688 C VAL 79 31.443 -39.848 9.202 0.600 1.870
+ATOM 689 O VAL 79 32.597 -39.566 9.510 -0.550 1.550
+ATOM 690 N VAL 80 31.090 -40.656 8.182 -0.400 1.830
+ATOM 691 H VAL 80 30.118 -40.787 7.987 0.250 0.800
+ATOM 692 CA VAL 80 32.128 -41.315 7.392 0.100 2.265
+ATOM 693 CB VAL 80 31.559 -42.530 6.639 0.000 2.265
+ATOM 694 CG1 VAL 80 32.658 -43.393 6.007 0.000 2.165
+ATOM 695 CG2 VAL 80 30.699 -43.394 7.562 0.000 2.165
+ATOM 696 C VAL 80 32.877 -40.384 6.451 0.600 1.870
+ATOM 697 O VAL 80 34.055 -40.591 6.181 -0.550 1.550
+ATOM 698 N LYS 81 32.158 -39.329 5.991 -0.400 1.830
+ATOM 699 H LYS 81 31.183 -39.246 6.203 0.250 0.800
+ATOM 700 CA LYS 81 32.809 -38.354 5.107 0.100 2.265
+ATOM 701 CB LYS 81 31.889 -37.161 4.839 0.000 2.235
+ATOM 702 CG LYS 81 32.387 -36.360 3.635 0.000 2.235
+ATOM 703 CD LYS 81 32.462 -37.280 2.415 0.000 2.235
+ATOM 704 CE LYS 81 33.100 -36.643 1.186 0.250 2.235
+ATOM 705 NZ LYS 81 32.878 -37.540 0.045 -0.300 1.650
+ATOM 706 HZ1 LYS 81 31.952 -37.999 0.164 0.350 0.600
+ATOM 707 HZ2 LYS 81 33.623 -38.264 -0.005 0.350 0.600
+ATOM 708 HZ3 LYS 81 32.877 -36.980 -0.830 0.350 0.600
+ATOM 709 C LYS 81 34.163 -37.855 5.581 0.600 1.870
+ATOM 710 O LYS 81 35.161 -37.880 4.870 -0.550 1.550
+ATOM 711 N LEU 82 34.120 -37.429 6.853 -0.400 1.830
+ATOM 712 H LEU 82 33.250 -37.441 7.351 0.250 0.800
+ATOM 713 CA LEU 82 35.357 -37.008 7.494 0.100 2.265
+ATOM 714 CB LEU 82 35.404 -35.489 7.625 0.000 2.235
+ATOM 715 CG LEU 82 36.280 -34.873 6.535 0.000 2.265
+ATOM 716 CD1 LEU 82 36.151 -33.351 6.480 0.000 2.165
+ATOM 717 CD2 LEU 82 37.738 -35.321 6.668 0.000 2.165
+ATOM 718 C LEU 82 35.493 -37.672 8.831 0.600 1.870
+ATOM 719 O LEU 82 34.762 -37.367 9.764 -0.550 1.550
+ATOM 720 N LYS 83 36.447 -38.627 8.844 -0.400 1.830
+ATOM 721 H LYS 83 36.970 -38.774 8.004 0.250 0.800
+ATOM 722 CA LYS 83 36.555 -39.614 9.921 0.100 2.265
+ATOM 723 CB LYS 83 37.913 -40.316 9.882 0.000 2.235
+ATOM 724 CG LYS 83 37.814 -41.724 10.475 0.000 2.235
+ATOM 725 CD LYS 83 39.086 -42.175 11.193 0.000 2.235
+ATOM 726 CE LYS 83 39.318 -41.342 12.456 0.250 2.235
+ATOM 727 NZ LYS 83 40.470 -41.857 13.206 -0.300 1.650
+ATOM 728 HZ1 LYS 83 41.334 -41.704 12.648 0.350 0.600
+ATOM 729 HZ2 LYS 83 40.345 -42.874 13.384 0.350 0.600
+ATOM 730 HZ3 LYS 83 40.539 -41.347 14.111 0.350 0.600
+ATOM 731 C LYS 83 36.237 -39.187 11.349 0.600 1.870
+ATOM 732 O LYS 83 37.085 -38.777 12.132 -0.550 1.550
+ATOM 733 N GLN 84 34.941 -39.365 11.643 -0.400 1.830
+ATOM 734 H GLN 84 34.311 -39.614 10.906 0.250 0.800
+ATOM 735 CA GLN 84 34.465 -39.235 13.018 0.100 2.265
+ATOM 736 CB GLN 84 33.393 -38.148 13.095 0.000 2.235
+ATOM 737 CG GLN 84 33.927 -36.712 13.147 0.000 2.235
+ATOM 738 CD GLN 84 34.407 -36.393 14.550 0.550 1.870
+ATOM 739 OE1 GLN 84 35.325 -37.009 15.078 -0.550 1.550
+ATOM 740 NE2 GLN 84 33.718 -35.398 15.142 -0.600 1.830
+ATOM 741 HE21 GLN 84 33.915 -35.144 16.089 0.300 0.800
+ATOM 742 HE22 GLN 84 32.998 -34.891 14.666 0.300 0.800
+ATOM 743 C GLN 84 33.931 -40.544 13.562 0.600 1.870
+ATOM 744 O GLN 84 33.348 -40.602 14.639 -0.550 1.550
+ATOM 745 N ILE 85 34.149 -41.602 12.754 -0.400 1.830
+ATOM 746 H ILE 85 34.719 -41.500 11.938 0.250 0.800
+ATOM 747 CA ILE 85 33.535 -42.895 13.053 0.100 2.265
+ATOM 748 CB ILE 85 33.699 -43.829 11.837 0.000 2.265
+ATOM 749 CG2 ILE 85 35.180 -44.126 11.563 0.000 2.165
+ATOM 750 CG1 ILE 85 32.901 -45.127 11.970 0.000 2.235
+ATOM 751 CD1 ILE 85 33.111 -46.053 10.773 0.000 2.165
+ATOM 752 C ILE 85 33.975 -43.530 14.368 0.600 1.870
+ATOM 753 O ILE 85 33.206 -44.191 15.051 -0.550 1.550
+ATOM 754 N GLU 86 35.247 -43.248 14.717 -0.400 1.830
+ATOM 755 H GLU 86 35.812 -42.676 14.124 0.250 0.800
+ATOM 756 CA GLU 86 35.755 -43.766 15.986 0.100 2.265
+ATOM 757 CB GLU 86 37.281 -43.649 16.056 0.000 2.235
+ATOM 758 CG GLU 86 38.034 -44.146 14.809 0.000 2.235
+ATOM 759 CD GLU 86 37.978 -45.654 14.583 0.140 1.870
+ATOM 760 OE1 GLU 86 37.271 -46.364 15.298 -0.570 1.660
+ATOM 761 OE2 GLU 86 38.662 -46.115 13.671 -0.570 1.660
+ATOM 762 C GLU 86 35.121 -43.122 17.202 0.600 1.870
+ATOM 763 O GLU 86 34.879 -43.760 18.216 -0.550 1.550
+ATOM 764 N HIS 87 34.842 -41.815 17.030 -0.400 1.830
+ATOM 765 H HIS 87 35.014 -41.379 16.146 0.250 0.800
+ATOM 766 CA HIS 87 34.188 -41.071 18.107 0.100 2.265
+ATOM 767 CB HIS 87 34.472 -39.577 17.951 0.000 2.235
+ATOM 768 CG HIS 87 35.932 -39.317 18.254 0.100 2.040
+ATOM 769 ND1 HIS 87 36.444 -39.355 19.499 -0.400 1.720
+ATOM 770 HD1 HIS 87 35.948 -39.530 20.324 0.300 0.800
+ATOM 771 CD2 HIS 87 36.958 -39.017 17.357 0.100 2.100
+ATOM 772 NE2 HIS 87 38.099 -38.872 18.076 -0.400 1.720
+ATOM 773 CE1 HIS 87 37.784 -39.081 19.395 0.300 2.100
+ATOM 774 C HIS 87 32.698 -41.339 18.253 0.600 1.870
+ATOM 775 O HIS 87 32.130 -41.206 19.329 -0.550 1.550
+ATOM 776 N THR 88 32.094 -41.760 17.124 -0.400 1.830
+ATOM 777 H THR 88 32.605 -41.844 16.268 0.250 0.800
+ATOM 778 CA THR 88 30.689 -42.158 17.192 0.100 2.265
+ATOM 779 CB THR 88 30.085 -42.162 15.783 0.250 2.265
+ATOM 780 OG1 THR 88 30.285 -40.879 15.182 -0.650 1.550
+ATOM 781 HG1 THR 88 29.885 -40.244 15.761 0.400 0.760
+ATOM 782 CG2 THR 88 28.596 -42.523 15.772 0.000 2.165
+ATOM 783 C THR 88 30.480 -43.492 17.896 0.600 1.870
+ATOM 784 O THR 88 29.592 -43.653 18.726 -0.550 1.550
+ATOM 785 N LEU 89 31.378 -44.435 17.547 -0.400 1.830
+ATOM 786 H LEU 89 32.080 -44.232 16.862 0.250 0.800
+ATOM 787 CA LEU 89 31.344 -45.734 18.221 0.100 2.265
+ATOM 788 CB LEU 89 32.194 -46.753 17.456 0.000 2.235
+ATOM 789 CG LEU 89 31.671 -47.031 16.042 0.000 2.265
+ATOM 790 CD1 LEU 89 32.678 -47.821 15.206 0.000 2.165
+ATOM 791 CD2 LEU 89 30.292 -47.695 16.050 0.000 2.165
+ATOM 792 C LEU 89 31.737 -45.688 19.688 0.600 1.870
+ATOM 793 O LEU 89 31.195 -46.412 20.514 -0.550 1.550
+ATOM 794 N ASN 90 32.687 -44.771 19.977 -0.400 1.830
+ATOM 795 H ASN 90 33.090 -44.225 19.242 0.250 0.800
+ATOM 796 CA ASN 90 33.091 -44.564 21.370 0.100 2.265
+ATOM 797 CB ASN 90 34.358 -43.713 21.471 0.000 2.235
+ATOM 798 CG ASN 90 35.578 -44.610 21.483 0.550 1.870
+ATOM 799 OD1 ASN 90 35.709 -45.509 22.306 -0.550 1.550
+ATOM 800 ND2 ASN 90 36.477 -44.315 20.533 -0.600 1.830
+ATOM 801 HD21 ASN 90 36.291 -43.583 19.878 0.300 0.800
+ATOM 802 HD22 ASN 90 37.332 -44.827 20.461 0.300 0.800
+ATOM 803 C ASN 90 32.024 -43.968 22.261 0.600 1.870
+ATOM 804 O ASN 90 31.885 -44.359 23.412 -0.550 1.550
+ATOM 805 N GLU 91 31.260 -43.020 21.679 -0.400 1.830
+ATOM 806 H GLU 91 31.412 -42.757 20.724 0.250 0.800
+ATOM 807 CA GLU 91 30.230 -42.375 22.496 0.100 2.265
+ATOM 808 CB GLU 91 29.605 -41.198 21.745 0.000 2.235
+ATOM 809 CG GLU 91 28.669 -40.373 22.634 0.000 2.235
+ATOM 810 CD GLU 91 28.273 -39.076 21.963 0.140 1.870
+ATOM 811 OE1 GLU 91 28.004 -39.075 20.764 -0.570 1.660
+ATOM 812 OE2 GLU 91 28.233 -38.064 22.655 -0.570 1.660
+ATOM 813 C GLU 91 29.172 -43.322 23.036 0.600 1.870
+ATOM 814 O GLU 91 28.807 -43.273 24.205 -0.550 1.550
+ATOM 815 N LYS 92 28.742 -44.230 22.136 -0.400 1.830
+ATOM 816 H LYS 92 29.076 -44.218 21.191 0.250 0.800
+ATOM 817 CA LYS 92 27.820 -45.269 22.593 0.100 2.265
+ATOM 818 CB LYS 92 27.295 -46.073 21.405 0.000 2.235
+ATOM 819 CG LYS 92 26.034 -46.872 21.744 0.000 2.235
+ATOM 820 CD LYS 92 25.647 -47.830 20.621 0.000 2.235
+ATOM 821 CE LYS 92 26.604 -49.016 20.493 0.250 2.235
+ATOM 822 NZ LYS 92 26.320 -49.995 21.553 -0.300 1.650
+ATOM 823 HZ1 LYS 92 25.409 -50.457 21.353 0.350 0.600
+ATOM 824 HZ2 LYS 92 26.269 -49.517 22.472 0.350 0.600
+ATOM 825 HZ3 LYS 92 27.065 -50.721 21.570 0.350 0.600
+ATOM 826 C LYS 92 28.424 -46.202 23.628 0.600 1.870
+ATOM 827 O LYS 92 27.818 -46.521 24.642 -0.550 1.550
+ATOM 828 N ARG 93 29.672 -46.602 23.317 -0.400 1.830
+ATOM 829 H ARG 93 30.104 -46.248 22.487 0.250 0.800
+ATOM 830 CA ARG 93 30.388 -47.565 24.151 0.100 2.265
+ATOM 831 CB ARG 93 31.641 -48.005 23.386 0.000 2.235
+ATOM 832 CG ARG 93 32.368 -49.247 23.903 0.000 2.235
+ATOM 833 CD ARG 93 33.494 -49.662 22.949 0.100 2.235
+ATOM 834 NE ARG 93 34.360 -50.688 23.533 -0.400 1.830
+ATOM 835 HE ARG 93 35.055 -50.418 24.197 0.300 0.800
+ATOM 836 CZ ARG 93 34.234 -51.996 23.229 0.500 1.870
+ATOM 837 NH1 ARG 93 33.291 -52.430 22.394 -0.450 1.830
+ATOM 838 HH11 ARG 93 32.665 -51.784 21.959 0.350 0.600
+ATOM 839 HH12 ARG 93 33.207 -53.408 22.204 0.350 0.600
+ATOM 840 NH2 ARG 93 35.067 -52.872 23.780 -0.450 1.830
+ATOM 841 HH21 ARG 93 34.965 -53.848 23.592 0.350 0.600
+ATOM 842 HH22 ARG 93 35.790 -52.558 24.395 0.350 0.600
+ATOM 843 C ARG 93 30.691 -47.108 25.574 0.600 1.870
+ATOM 844 O ARG 93 30.745 -47.912 26.495 -0.550 1.550
+ATOM 845 N ILE 94 30.860 -45.778 25.719 -0.400 1.830
+ATOM 846 H ILE 94 30.731 -45.167 24.939 0.250 0.800
+ATOM 847 CA ILE 94 31.094 -45.248 27.064 0.100 2.265
+ATOM 848 CB ILE 94 31.916 -43.946 27.004 0.000 2.265
+ATOM 849 CG2 ILE 94 32.194 -43.408 28.415 0.000 2.165
+ATOM 850 CG1 ILE 94 33.239 -44.160 26.261 0.000 2.235
+ATOM 851 CD1 ILE 94 33.993 -42.853 25.998 0.000 2.165
+ATOM 852 C ILE 94 29.804 -45.040 27.838 0.600 1.870
+ATOM 853 O ILE 94 29.687 -45.406 29.001 -0.550 1.550
+ATOM 854 N LEU 95 28.834 -44.438 27.124 -0.400 1.830
+ATOM 855 H LEU 95 28.980 -44.222 26.158 0.250 0.800
+ATOM 856 CA LEU 95 27.595 -44.046 27.794 0.100 2.265
+ATOM 857 CB LEU 95 26.787 -43.124 26.879 0.000 2.235
+ATOM 858 CG LEU 95 25.842 -42.194 27.643 0.000 2.265
+ATOM 859 CD1 LEU 95 26.604 -41.354 28.668 0.000 2.165
+ATOM 860 CD2 LEU 95 25.009 -41.315 26.710 0.000 2.165
+ATOM 861 C LEU 95 26.753 -45.187 28.349 0.600 1.870
+ATOM 862 O LEU 95 26.143 -45.073 29.404 -0.550 1.550
+ATOM 863 N GLN 96 26.784 -46.312 27.605 -0.400 1.830
+ATOM 864 H GLN 96 27.297 -46.337 26.745 0.250 0.800
+ATOM 865 CA GLN 96 26.106 -47.492 28.148 0.100 2.265
+ATOM 866 CB GLN 96 25.486 -48.332 27.017 0.000 2.235
+ATOM 867 CG GLN 96 26.441 -48.972 25.996 0.000 2.235
+ATOM 868 CD GLN 96 27.122 -50.206 26.551 0.550 1.870
+ATOM 869 OE1 GLN 96 26.504 -51.241 26.774 -0.550 1.550
+ATOM 870 NE2 GLN 96 28.443 -50.058 26.732 -0.600 1.830
+ATOM 871 HE21 GLN 96 28.996 -50.824 27.060 0.300 0.800
+ATOM 872 HE22 GLN 96 28.895 -49.182 26.555 0.300 0.800
+ATOM 873 C GLN 96 26.915 -48.340 29.124 0.600 1.870
+ATOM 874 O GLN 96 26.398 -49.257 29.751 -0.550 1.550
+ATOM 875 N ALA 97 28.213 -47.992 29.223 -0.400 1.830
+ATOM 876 H ALA 97 28.581 -47.203 28.732 0.250 0.800
+ATOM 877 CA ALA 97 29.071 -48.752 30.129 0.100 2.265
+ATOM 878 CB ALA 97 30.447 -48.982 29.504 0.000 2.165
+ATOM 879 C ALA 97 29.255 -48.134 31.500 0.600 1.870
+ATOM 880 O ALA 97 29.622 -48.806 32.456 -0.550 1.550
+ATOM 881 N VAL 98 28.982 -46.816 31.548 -0.400 1.830
+ATOM 882 H VAL 98 28.629 -46.341 30.743 0.250 0.800
+ATOM 883 CA VAL 98 29.140 -46.132 32.827 0.100 2.265
+ATOM 884 CB VAL 98 29.692 -44.714 32.638 0.000 2.265
+ATOM 885 CG1 VAL 98 31.118 -44.756 32.086 0.000 2.165
+ATOM 886 CG2 VAL 98 28.759 -43.836 31.795 0.000 2.165
+ATOM 887 C VAL 98 27.878 -46.105 33.668 0.600 1.870
+ATOM 888 O VAL 98 26.759 -46.202 33.180 -0.550 1.550
+ATOM 889 N ASN 99 28.142 -45.954 34.976 -0.400 1.830
+ATOM 890 H ASN 99 29.086 -45.980 35.295 0.250 0.800
+ATOM 891 CA ASN 99 27.059 -45.759 35.931 0.100 2.265
+ATOM 892 CB ASN 99 26.652 -47.094 36.572 0.000 2.235
+ATOM 893 CG ASN 99 25.365 -46.929 37.360 0.550 1.870
+ATOM 894 OD1 ASN 99 25.349 -46.446 38.486 -0.550 1.550
+ATOM 895 ND2 ASN 99 24.275 -47.352 36.700 -0.600 1.830
+ATOM 896 HD21 ASN 99 24.349 -47.747 35.784 0.300 0.800
+ATOM 897 HD22 ASN 99 23.377 -47.266 37.132 0.300 0.800
+ATOM 898 C ASN 99 27.451 -44.738 36.983 0.600 1.870
+ATOM 899 O ASN 99 28.152 -45.034 37.946 -0.550 1.550
+ATOM 900 N PHE 100 26.944 -43.519 36.743 -0.400 1.830
+ATOM 901 H PHE 100 26.434 -43.352 35.899 0.250 0.800
+ATOM 902 CA PHE 100 27.192 -42.436 37.688 0.100 2.265
+ATOM 903 CB PHE 100 28.528 -41.753 37.347 0.000 2.235
+ATOM 904 CG PHE 100 29.141 -41.106 38.568 0.000 2.040
+ATOM 905 CD1 PHE 100 29.689 -41.931 39.576 0.000 1.990
+ATOM 906 CD2 PHE 100 29.159 -39.699 38.684 0.000 1.990
+ATOM 907 CE1 PHE 100 30.264 -41.341 40.718 0.000 1.990
+ATOM 908 CE2 PHE 100 29.735 -39.109 39.827 0.000 1.990
+ATOM 909 CZ PHE 100 30.282 -39.935 40.832 0.000 1.990
+ATOM 910 C PHE 100 26.023 -41.463 37.681 0.600 1.870
+ATOM 911 O PHE 100 25.519 -41.094 36.626 -0.550 1.550
+ATOM 912 N PRO 101 25.576 -41.070 38.906 -0.250 1.830
+ATOM 913 CD PRO 101 26.108 -41.450 40.215 0.100 2.235
+ATOM 914 CA PRO 101 24.390 -40.204 39.016 0.100 2.265
+ATOM 915 CB PRO 101 24.152 -40.138 40.527 0.000 2.235
+ATOM 916 CG PRO 101 25.511 -40.420 41.162 0.000 2.235
+ATOM 917 C PRO 101 24.502 -38.827 38.376 0.600 1.870
+ATOM 918 O PRO 101 23.498 -38.170 38.131 -0.550 1.550
+ATOM 919 N PHE 102 25.761 -38.424 38.106 -0.400 1.830
+ATOM 920 H PHE 102 26.549 -38.988 38.353 0.250 0.800
+ATOM 921 CA PHE 102 25.926 -37.144 37.423 0.100 2.265
+ATOM 922 CB PHE 102 26.896 -36.228 38.182 0.000 2.235
+ATOM 923 CG PHE 102 26.552 -36.175 39.657 0.000 2.040
+ATOM 924 CD1 PHE 102 25.241 -35.850 40.079 0.000 1.990
+ATOM 925 CD2 PHE 102 27.566 -36.463 40.596 0.000 1.990
+ATOM 926 CE1 PHE 102 24.934 -35.851 41.454 0.000 1.990
+ATOM 927 CE2 PHE 102 27.262 -36.460 41.971 0.000 1.990
+ATOM 928 CZ PHE 102 25.945 -36.166 42.385 0.000 1.990
+ATOM 929 C PHE 102 26.308 -37.260 35.958 0.600 1.870
+ATOM 930 O PHE 102 26.941 -36.378 35.392 -0.550 1.550
+ATOM 931 N LEU 103 25.880 -38.403 35.378 -0.400 1.830
+ATOM 932 H LEU 103 25.408 -39.090 35.932 0.250 0.800
+ATOM 933 CA LEU 103 26.049 -38.625 33.942 0.100 2.265
+ATOM 934 CB LEU 103 27.066 -39.742 33.681 0.000 2.235
+ATOM 935 CG LEU 103 28.501 -39.401 34.091 0.000 2.265
+ATOM 936 CD1 LEU 103 29.456 -40.578 33.890 0.000 2.165
+ATOM 937 CD2 LEU 103 29.006 -38.156 33.368 0.000 2.165
+ATOM 938 C LEU 103 24.725 -38.992 33.300 0.600 1.870
+ATOM 939 O LEU 103 23.830 -39.519 33.949 -0.550 1.550
+ATOM 940 N VAL 104 24.637 -38.691 31.989 -0.400 1.830
+ATOM 941 H VAL 104 25.422 -38.302 31.507 0.250 0.800
+ATOM 942 CA VAL 104 23.378 -38.990 31.301 0.100 2.265
+ATOM 943 CB VAL 104 23.258 -38.175 29.999 0.000 2.265
+ATOM 944 CG1 VAL 104 21.840 -38.231 29.432 0.000 2.165
+ATOM 945 CG2 VAL 104 23.677 -36.719 30.194 0.000 2.165
+ATOM 946 C VAL 104 23.199 -40.479 31.033 0.600 1.870
+ATOM 947 O VAL 104 24.099 -41.153 30.551 -0.550 1.550
+ATOM 948 N LYS 105 21.995 -40.967 31.389 -0.400 1.830
+ATOM 949 H LYS 105 21.282 -40.356 31.736 0.250 0.800
+ATOM 950 CA LYS 105 21.735 -42.392 31.178 0.100 2.265
+ATOM 951 CB LYS 105 20.761 -42.893 32.242 0.000 2.235
+ATOM 952 CG LYS 105 21.338 -42.856 33.661 0.000 2.235
+ATOM 953 CD LYS 105 20.250 -42.605 34.709 0.000 2.235
+ATOM 954 CE LYS 105 19.106 -43.623 34.687 0.250 2.235
+ATOM 955 NZ LYS 105 17.968 -43.076 35.442 -0.300 1.650
+ATOM 956 HZ1 LYS 105 17.657 -42.199 34.976 0.350 0.600
+ATOM 957 HZ2 LYS 105 18.257 -42.864 36.418 0.350 0.600
+ATOM 958 HZ3 LYS 105 17.181 -43.756 35.444 0.350 0.600
+ATOM 959 C LYS 105 21.210 -42.703 29.788 0.600 1.870
+ATOM 960 O LYS 105 20.342 -42.017 29.262 -0.550 1.550
+ATOM 961 N LEU 106 21.799 -43.780 29.228 -0.400 1.830
+ATOM 962 H LEU 106 22.463 -44.311 29.754 0.250 0.800
+ATOM 963 CA LEU 106 21.371 -44.242 27.909 0.100 2.265
+ATOM 964 CB LEU 106 22.554 -44.811 27.119 0.000 2.235
+ATOM 965 CG LEU 106 22.747 -44.229 25.712 0.000 2.265
+ATOM 966 CD1 LEU 106 23.859 -44.965 24.960 0.000 2.165
+ATOM 967 CD2 LEU 106 21.458 -44.178 24.889 0.000 2.165
+ATOM 968 C LEU 106 20.279 -45.286 28.003 0.600 1.870
+ATOM 969 O LEU 106 20.465 -46.369 28.546 -0.550 1.550
+ATOM 970 N GLU 107 19.127 -44.894 27.438 -0.400 1.830
+ATOM 971 H GLU 107 19.073 -44.017 26.961 0.250 0.800
+ATOM 972 CA GLU 107 17.991 -45.808 27.483 0.100 2.265
+ATOM 973 CB GLU 107 16.691 -45.028 27.698 0.000 2.235
+ATOM 974 CG GLU 107 16.723 -44.024 28.861 0.000 2.235
+ATOM 975 CD GLU 107 16.940 -44.725 30.191 0.140 1.870
+ATOM 976 OE1 GLU 107 15.982 -45.280 30.729 -0.570 1.660
+ATOM 977 OE2 GLU 107 18.065 -44.708 30.686 -0.570 1.660
+ATOM 978 C GLU 107 17.887 -46.695 26.258 0.600 1.870
+ATOM 979 O GLU 107 17.674 -47.898 26.348 -0.550 1.550
+ATOM 980 N PHE 108 18.048 -46.030 25.098 -0.400 1.830
+ATOM 981 H PHE 108 18.223 -45.047 25.099 0.250 0.800
+ATOM 982 CA PHE 108 17.867 -46.746 23.839 0.100 2.265
+ATOM 983 CB PHE 108 16.501 -46.425 23.216 0.000 2.235
+ATOM 984 CG PHE 108 15.356 -46.641 24.181 0.000 2.040
+ATOM 985 CD1 PHE 108 15.061 -47.941 24.649 0.000 1.990
+ATOM 986 CD2 PHE 108 14.598 -45.526 24.599 0.000 1.990
+ATOM 987 CE1 PHE 108 14.004 -48.123 25.562 0.000 1.990
+ATOM 988 CE2 PHE 108 13.538 -45.705 25.509 0.000 1.990
+ATOM 989 CZ PHE 108 13.261 -47.002 25.989 0.000 1.990
+ATOM 990 C PHE 108 18.953 -46.425 22.833 0.600 1.870
+ATOM 991 O PHE 108 19.196 -45.274 22.503 -0.550 1.550
+ATOM 992 N SER 109 19.582 -47.500 22.337 -0.400 1.830
+ATOM 993 H SER 109 19.392 -48.418 22.684 0.250 0.800
+ATOM 994 CA SER 109 20.540 -47.290 21.256 0.100 2.265
+ATOM 995 CB SER 109 21.961 -47.582 21.748 0.250 2.235
+ATOM 996 OG SER 109 22.041 -48.903 22.305 -0.650 1.550
+ATOM 997 HG SER 109 21.915 -49.515 21.589 0.400 0.760
+ATOM 998 C SER 109 20.190 -48.143 20.058 0.600 1.870
+ATOM 999 O SER 109 19.994 -49.344 20.190 -0.550 1.550
+ATOM 1000 N PHE 110 20.105 -47.466 18.893 -0.400 1.830
+ATOM 1001 H PHE 110 20.252 -46.476 18.859 0.250 0.800
+ATOM 1002 CA PHE 110 19.727 -48.195 17.681 0.100 2.265
+ATOM 1003 CB PHE 110 18.218 -48.523 17.667 0.000 2.235
+ATOM 1004 CG PHE 110 17.331 -47.297 17.596 0.000 2.040
+ATOM 1005 CD1 PHE 110 16.774 -46.928 16.351 0.000 1.990
+ATOM 1006 CD2 PHE 110 17.055 -46.556 18.767 0.000 1.990
+ATOM 1007 CE1 PHE 110 15.926 -45.806 16.278 0.000 1.990
+ATOM 1008 CE2 PHE 110 16.203 -45.436 18.693 0.000 1.990
+ATOM 1009 CZ PHE 110 15.647 -45.072 17.450 0.000 1.990
+ATOM 1010 C PHE 110 20.169 -47.517 16.396 0.600 1.870
+ATOM 1011 O PHE 110 20.678 -46.404 16.396 -0.550 1.550
+ATOM 1012 N LYS 111 19.940 -48.250 15.290 -0.400 1.830
+ATOM 1013 H LYS 111 19.584 -49.182 15.360 0.250 0.800
+ATOM 1014 CA LYS 111 20.285 -47.689 13.984 0.100 2.265
+ATOM 1015 CB LYS 111 21.696 -48.140 13.577 0.000 2.235
+ATOM 1016 CG LYS 111 21.819 -49.659 13.422 0.000 2.235
+ATOM 1017 CD LYS 111 23.261 -50.162 13.402 0.000 2.235
+ATOM 1018 CE LYS 111 23.308 -51.686 13.276 0.250 2.235
+ATOM 1019 NZ LYS 111 24.668 -52.179 13.528 -0.300 1.650
+ATOM 1020 HZ1 LYS 111 25.350 -51.641 12.956 0.350 0.600
+ATOM 1021 HZ2 LYS 111 24.725 -53.187 13.281 0.350 0.600
+ATOM 1022 HZ3 LYS 111 24.897 -52.061 14.538 0.350 0.600
+ATOM 1023 C LYS 111 19.264 -48.035 12.913 0.600 1.870
+ATOM 1024 O LYS 111 18.539 -49.018 13.014 -0.550 1.550
+ATOM 1025 N ASP 112 19.266 -47.183 11.870 -0.400 1.830
+ATOM 1026 H ASP 112 19.801 -46.338 11.908 0.250 0.800
+ATOM 1027 CA ASP 112 18.496 -47.523 10.672 0.100 2.265
+ATOM 1028 CB ASP 112 17.100 -46.852 10.687 0.000 2.235
+ATOM 1029 CG ASP 112 17.104 -45.331 10.784 0.140 1.870
+ATOM 1030 OD1 ASP 112 18.082 -44.690 10.407 -0.570 1.660
+ATOM 1031 OD2 ASP 112 16.101 -44.787 11.239 -0.570 1.660
+ATOM 1032 C ASP 112 19.299 -47.308 9.396 0.600 1.870
+ATOM 1033 O ASP 112 20.525 -47.331 9.425 -0.550 1.550
+ATOM 1034 N ASN 113 18.578 -47.106 8.271 -0.400 1.830
+ATOM 1035 H ASN 113 17.577 -47.084 8.267 0.250 0.800
+ATOM 1036 CA ASN 113 19.301 -46.956 7.004 0.100 2.265
+ATOM 1037 CB ASN 113 18.341 -47.028 5.814 0.000 2.235
+ATOM 1038 CG ASN 113 17.485 -48.282 5.866 0.550 1.870
+ATOM 1039 OD1 ASN 113 16.295 -48.234 6.152 -0.550 1.550
+ATOM 1040 ND2 ASN 113 18.146 -49.416 5.573 -0.600 1.830
+ATOM 1041 HD21 ASN 113 19.122 -49.409 5.359 0.300 0.800
+ATOM 1042 HD22 ASN 113 17.658 -50.289 5.574 0.300 0.800
+ATOM 1043 C ASN 113 20.166 -45.709 6.883 0.600 1.870
+ATOM 1044 O ASN 113 21.137 -45.688 6.137 -0.550 1.550
+ATOM 1045 N SER 114 19.768 -44.674 7.648 -0.400 1.830
+ATOM 1046 H SER 114 18.981 -44.761 8.260 0.250 0.800
+ATOM 1047 CA SER 114 20.470 -43.400 7.506 0.100 2.265
+ATOM 1048 CB SER 114 19.525 -42.324 6.978 0.250 2.235
+ATOM 1049 OG SER 114 19.110 -42.646 5.652 -0.650 1.550
+ATOM 1050 HG SER 114 19.517 -42.003 5.086 0.400 0.760
+ATOM 1051 C SER 114 21.172 -42.867 8.737 0.600 1.870
+ATOM 1052 O SER 114 22.059 -42.030 8.630 -0.550 1.550
+ATOM 1053 N ASN 115 20.725 -43.350 9.912 -0.400 1.830
+ATOM 1054 H ASN 115 20.031 -44.068 9.962 0.250 0.800
+ATOM 1055 CA ASN 115 21.191 -42.664 11.116 0.100 2.265
+ATOM 1056 CB ASN 115 20.169 -41.626 11.608 0.000 2.235
+ATOM 1057 CG ASN 115 19.808 -40.607 10.546 0.550 1.870
+ATOM 1058 OD1 ASN 115 20.610 -39.770 10.146 -0.550 1.550
+ATOM 1059 ND2 ASN 115 18.553 -40.743 10.083 -0.600 1.830
+ATOM 1060 HD21 ASN 115 18.235 -40.204 9.302 0.300 0.800
+ATOM 1061 HD22 ASN 115 17.914 -41.390 10.503 0.300 0.800
+ATOM 1062 C ASN 115 21.544 -43.580 12.268 0.600 1.870
+ATOM 1063 O ASN 115 21.108 -44.721 12.362 -0.550 1.550
+ATOM 1064 N LEU 116 22.352 -42.979 13.161 -0.400 1.830
+ATOM 1065 H LEU 116 22.693 -42.062 12.959 0.250 0.800
+ATOM 1066 CA LEU 116 22.605 -43.579 14.469 0.100 2.265
+ATOM 1067 CB LEU 116 24.077 -43.459 14.887 0.000 2.235
+ATOM 1068 CG LEU 116 25.155 -44.073 13.978 0.000 2.265
+ATOM 1069 CD1 LEU 116 24.758 -45.445 13.432 0.000 2.165
+ATOM 1070 CD2 LEU 116 25.645 -43.107 12.899 0.000 2.165
+ATOM 1071 C LEU 116 21.747 -42.895 15.517 0.600 1.870
+ATOM 1072 O LEU 116 21.354 -41.745 15.354 -0.550 1.550
+ATOM 1073 N TYR 117 21.459 -43.654 16.591 -0.400 1.830
+ATOM 1074 H TYR 117 21.795 -44.594 16.663 0.250 0.800
+ATOM 1075 CA TYR 117 20.559 -43.103 17.603 0.100 2.265
+ATOM 1076 CB TYR 117 19.117 -43.585 17.408 0.000 2.235
+ATOM 1077 CG TYR 117 18.563 -43.199 16.055 0.000 2.040
+ATOM 1078 CD1 TYR 117 18.533 -44.171 15.034 0.000 1.990
+ATOM 1079 CE1 TYR 117 17.991 -43.831 13.787 0.000 1.990
+ATOM 1080 CD2 TYR 117 18.087 -41.888 15.850 0.000 1.990
+ATOM 1081 CE2 TYR 117 17.550 -41.547 14.597 0.000 1.990
+ATOM 1082 CZ TYR 117 17.504 -42.526 13.582 0.250 2.040
+ATOM 1083 OH TYR 117 16.974 -42.200 12.351 -0.650 1.550
+ATOM 1084 HH TYR 117 17.024 -42.960 11.781 0.400 0.760
+ATOM 1085 C TYR 117 20.982 -43.425 19.019 0.600 1.870
+ATOM 1086 O TYR 117 21.211 -44.575 19.376 -0.550 1.550
+ATOM 1087 N MET 118 21.042 -42.336 19.813 -0.400 1.830
+ATOM 1088 H MET 118 20.936 -41.419 19.427 0.250 0.800
+ATOM 1089 CA MET 118 21.259 -42.510 21.248 0.100 2.265
+ATOM 1090 CB MET 118 22.689 -42.124 21.642 0.000 2.235
+ATOM 1091 CG MET 118 23.719 -43.169 21.199 0.060 2.235
+ATOM 1092 SD MET 118 25.418 -42.677 21.514 -0.120 1.970
+ATOM 1093 CE MET 118 25.508 -41.361 20.293 0.060 2.165
+ATOM 1094 C MET 118 20.225 -41.770 22.072 0.600 1.870
+ATOM 1095 O MET 118 20.400 -40.637 22.510 -0.550 1.550
+ATOM 1096 N VAL 119 19.115 -42.508 22.247 -0.400 1.830
+ATOM 1097 H VAL 119 19.091 -43.426 21.852 0.250 0.800
+ATOM 1098 CA VAL 119 17.985 -42.040 23.046 0.100 2.265
+ATOM 1099 CB VAL 119 16.717 -42.836 22.693 0.000 2.265
+ATOM 1100 CG1 VAL 119 15.461 -42.250 23.347 0.000 2.165
+ATOM 1101 CG2 VAL 119 16.546 -42.961 21.179 0.000 2.165
+ATOM 1102 C VAL 119 18.258 -42.079 24.540 0.600 1.870
+ATOM 1103 O VAL 119 18.097 -43.086 25.219 -0.550 1.550
+ATOM 1104 N MET 120 18.697 -40.906 25.010 -0.400 1.830
+ATOM 1105 H MET 120 18.726 -40.130 24.380 0.250 0.800
+ATOM 1106 CA MET 120 19.033 -40.775 26.425 0.100 2.265
+ATOM 1107 CB MET 120 20.431 -40.154 26.550 0.000 2.235
+ATOM 1108 CG MET 120 20.682 -38.943 25.643 0.060 2.235
+ATOM 1109 SD MET 120 22.363 -38.312 25.778 -0.120 1.970
+ATOM 1110 CE MET 120 22.365 -37.312 24.286 0.060 2.165
+ATOM 1111 C MET 120 17.954 -40.030 27.197 0.600 1.870
+ATOM 1112 O MET 120 16.900 -39.731 26.654 -0.550 1.550
+ATOM 1113 N GLU 121 18.236 -39.747 28.485 -0.400 1.830
+ATOM 1114 H GLU 121 19.106 -40.011 28.906 0.250 0.800
+ATOM 1115 CA GLU 121 17.201 -39.068 29.273 0.100 2.265
+ATOM 1116 CB GLU 121 17.554 -39.077 30.759 0.000 2.235
+ATOM 1117 CG GLU 121 17.738 -40.469 31.360 0.000 2.235
+ATOM 1118 CD GLU 121 18.106 -40.337 32.826 0.140 1.870
+ATOM 1119 OE1 GLU 121 19.145 -39.747 33.130 -0.570 1.660
+ATOM 1120 OE2 GLU 121 17.354 -40.829 33.663 -0.570 1.660
+ATOM 1121 C GLU 121 16.933 -37.632 28.860 0.600 1.870
+ATOM 1122 O GLU 121 17.783 -36.957 28.292 -0.550 1.550
+ATOM 1123 N TYR 122 15.705 -37.196 29.208 -0.400 1.830
+ATOM 1124 H TYR 122 15.066 -37.807 29.676 0.250 0.800
+ATOM 1125 CA TYR 122 15.433 -35.769 29.058 0.100 2.265
+ATOM 1126 CB TYR 122 14.054 -35.498 28.436 0.000 2.235
+ATOM 1127 CG TYR 122 13.849 -34.019 28.159 0.000 2.040
+ATOM 1128 CD1 TYR 122 14.734 -33.341 27.294 0.000 1.990
+ATOM 1129 CE1 TYR 122 14.522 -31.978 27.032 0.000 1.990
+ATOM 1130 CD2 TYR 122 12.765 -33.356 28.774 0.000 1.990
+ATOM 1131 CE2 TYR 122 12.550 -31.993 28.504 0.000 1.990
+ATOM 1132 CZ TYR 122 13.429 -31.321 27.628 0.250 2.040
+ATOM 1133 OH TYR 122 13.217 -29.987 27.337 -0.650 1.550
+ATOM 1134 HH TYR 122 12.610 -29.609 27.961 0.400 0.760
+ATOM 1135 C TYR 122 15.596 -34.999 30.348 0.600 1.870
+ATOM 1136 O TYR 122 14.855 -35.142 31.315 -0.550 1.550
+ATOM 1137 N VAL 123 16.614 -34.135 30.266 -0.400 1.830
+ATOM 1138 H VAL 123 17.149 -34.104 29.422 0.250 0.800
+ATOM 1139 CA VAL 123 16.793 -33.130 31.305 0.100 2.265
+ATOM 1140 CB VAL 123 18.272 -33.079 31.731 0.000 2.265
+ATOM 1141 CG1 VAL 123 19.211 -33.049 30.527 0.000 2.165
+ATOM 1142 CG2 VAL 123 18.566 -31.946 32.712 0.000 2.165
+ATOM 1143 C VAL 123 16.249 -31.786 30.848 0.600 1.870
+ATOM 1144 O VAL 123 16.697 -31.182 29.880 -0.550 1.550
+ATOM 1145 N ALA 124 15.215 -31.370 31.599 -0.400 1.830
+ATOM 1146 H ALA 124 14.965 -31.881 32.422 0.250 0.800
+ATOM 1147 CA ALA 124 14.472 -30.175 31.203 0.100 2.265
+ATOM 1148 CB ALA 124 13.042 -30.244 31.747 0.000 2.165
+ATOM 1149 C ALA 124 15.086 -28.851 31.622 0.600 1.870
+ATOM 1150 O ALA 124 14.634 -27.792 31.209 -0.550 1.550
+ATOM 1151 N GLY 125 16.132 -28.962 32.469 -0.400 1.830
+ATOM 1152 H GLY 125 16.481 -29.858 32.742 0.250 0.800
+ATOM 1153 CA GLY 125 16.775 -27.749 32.969 0.100 2.235
+ATOM 1154 C GLY 125 17.745 -27.089 32.010 0.600 1.870
+ATOM 1155 O GLY 125 18.036 -25.905 32.116 -0.550 1.550
+ATOM 1156 N GLY 126 18.216 -27.899 31.045 -0.400 1.830
+ATOM 1157 H GLY 126 18.018 -28.878 31.054 0.250 0.800
+ATOM 1158 CA GLY 126 19.036 -27.293 29.996 0.100 2.235
+ATOM 1159 C GLY 126 20.485 -27.078 30.375 0.600 1.870
+ATOM 1160 O GLY 126 20.972 -27.574 31.384 -0.550 1.550
+ATOM 1161 N GLU 127 21.154 -26.309 29.496 -0.400 1.830
+ATOM 1162 H GLU 127 20.674 -25.872 28.734 0.250 0.800
+ATOM 1163 CA GLU 127 22.588 -26.109 29.690 0.100 2.265
+ATOM 1164 CB GLU 127 23.236 -25.725 28.358 0.000 2.235
+ATOM 1165 CG GLU 127 23.075 -26.825 27.300 0.000 2.235
+ATOM 1166 CD GLU 127 23.616 -26.404 25.944 0.140 1.870
+ATOM 1167 OE1 GLU 127 24.580 -25.645 25.890 -0.570 1.660
+ATOM 1168 OE2 GLU 127 23.067 -26.843 24.936 -0.570 1.660
+ATOM 1169 C GLU 127 22.943 -25.109 30.773 0.600 1.870
+ATOM 1170 O GLU 127 22.230 -24.145 31.023 -0.550 1.550
+ATOM 1171 N MET 128 24.108 -25.393 31.394 -0.400 1.830
+ATOM 1172 H MET 128 24.637 -26.191 31.102 0.250 0.800
+ATOM 1173 CA MET 128 24.635 -24.483 32.412 0.100 2.265
+ATOM 1174 CB MET 128 25.760 -25.157 33.202 0.000 2.235
+ATOM 1175 CG MET 128 26.004 -24.528 34.577 0.060 2.235
+ATOM 1176 SD MET 128 27.407 -25.246 35.440 -0.120 1.970
+ATOM 1177 CE MET 128 28.689 -24.427 34.483 0.060 2.165
+ATOM 1178 C MET 128 25.091 -23.148 31.849 0.600 1.870
+ATOM 1179 O MET 128 25.141 -22.141 32.542 -0.550 1.550
+ATOM 1180 N PHE 129 25.370 -23.189 30.528 -0.400 1.830
+ATOM 1181 H PHE 129 25.376 -24.072 30.056 0.250 0.800
+ATOM 1182 CA PHE 129 25.623 -21.971 29.757 0.100 2.265
+ATOM 1183 CB PHE 129 25.961 -22.387 28.322 0.000 2.235
+ATOM 1184 CG PHE 129 26.634 -21.273 27.557 0.000 2.040
+ATOM 1185 CD1 PHE 129 25.858 -20.424 26.738 0.000 1.990
+ATOM 1186 CD2 PHE 129 28.032 -21.114 27.663 0.000 1.990
+ATOM 1187 CE1 PHE 129 26.494 -19.404 26.004 0.000 1.990
+ATOM 1188 CE2 PHE 129 28.669 -20.098 26.927 0.000 1.990
+ATOM 1189 CZ PHE 129 27.894 -19.254 26.103 0.000 1.990
+ATOM 1190 C PHE 129 24.469 -20.972 29.786 0.600 1.870
+ATOM 1191 O PHE 129 24.652 -19.768 29.914 -0.550 1.550
+ATOM 1192 N SER 130 23.260 -21.559 29.678 -0.400 1.830
+ATOM 1193 H SER 130 23.196 -22.557 29.651 0.250 0.800
+ATOM 1194 CA SER 130 22.046 -20.739 29.699 0.100 2.265
+ATOM 1195 CB SER 130 20.869 -21.541 29.145 0.250 2.235
+ATOM 1196 OG SER 130 21.138 -21.921 27.791 -0.650 1.550
+ATOM 1197 HG SER 130 21.876 -22.517 27.797 0.400 0.760
+ATOM 1198 C SER 130 21.686 -20.142 31.050 0.600 1.870
+ATOM 1199 O SER 130 20.969 -19.153 31.148 -0.550 1.550
+ATOM 1200 N HSD 131 22.227 -20.788 32.097 -0.400 1.830
+ATOM 1201 H HSD 131 22.832 -21.571 31.957 0.250 0.800
+ATOM 1202 CA HSD 131 21.994 -20.232 33.428 0.100 2.265
+ATOM 1203 CB HSD 131 21.876 -21.342 34.470 0.000 2.235
+ATOM 1204 CG HSD 131 20.676 -22.192 34.142 0.100 2.040
+ATOM 1205 ND1 HSD 131 19.405 -21.748 34.183 -0.400 1.720
+ATOM 1206 CE1 HSD 131 18.602 -22.795 33.809 0.300 2.100
+ATOM 1207 CD2 HSD 131 20.675 -23.529 33.739 0.100 2.100
+ATOM 1208 NE2 HSD 131 19.386 -23.886 33.539 -0.400 1.720
+ATOM 1209 HE2 HSD 131 19.074 -24.773 33.272 0.300 0.800
+ATOM 1210 C HSD 131 23.031 -19.219 33.855 0.600 1.870
+ATOM 1211 O HSD 131 22.726 -18.212 34.478 -0.550 1.550
+ATOM 1212 N LEU 132 24.283 -19.531 33.473 -0.400 1.830
+ATOM 1213 H LEU 132 24.442 -20.336 32.904 0.250 0.800
+ATOM 1214 CA LEU 132 25.391 -18.666 33.873 0.100 2.265
+ATOM 1215 CB LEU 132 26.731 -19.313 33.513 0.000 2.235
+ATOM 1216 CG LEU 132 27.963 -18.544 34.002 0.000 2.265
+ATOM 1217 CD1 LEU 132 27.968 -18.331 35.518 0.000 2.165
+ATOM 1218 CD2 LEU 132 29.244 -19.215 33.525 0.000 2.165
+ATOM 1219 C LEU 132 25.300 -17.265 33.305 0.600 1.870
+ATOM 1220 O LEU 132 25.438 -16.282 34.019 -0.550 1.550
+ATOM 1221 N ARG 133 25.044 -17.225 31.984 -0.400 1.830
+ATOM 1222 H ARG 133 24.894 -18.071 31.470 0.250 0.800
+ATOM 1223 CA ARG 133 24.989 -15.917 31.331 0.100 2.265
+ATOM 1224 CB ARG 133 25.090 -16.058 29.805 0.000 2.235
+ATOM 1225 CG ARG 133 26.239 -16.943 29.293 0.000 2.235
+ATOM 1226 CD ARG 133 27.652 -16.489 29.674 0.100 2.235
+ATOM 1227 NE ARG 133 28.658 -17.369 29.072 -0.400 1.830
+ATOM 1228 HE ARG 133 28.419 -17.883 28.247 0.300 0.800
+ATOM 1229 CZ ARG 133 29.908 -17.457 29.582 0.500 1.870
+ATOM 1230 NH1 ARG 133 30.257 -16.761 30.658 -0.450 1.830
+ATOM 1231 HH11 ARG 133 29.614 -16.139 31.105 0.350 0.600
+ATOM 1232 HH12 ARG 133 31.179 -16.861 31.036 0.350 0.600
+ATOM 1233 NH2 ARG 133 30.810 -18.253 29.008 -0.450 1.830
+ATOM 1234 HH21 ARG 133 30.580 -18.775 28.187 0.350 0.600
+ATOM 1235 HH22 ARG 133 31.730 -18.332 29.400 0.350 0.600
+ATOM 1236 C ARG 133 23.781 -15.068 31.709 0.600 1.870
+ATOM 1237 O ARG 133 23.804 -13.846 31.633 -0.550 1.550
+ATOM 1238 N ARG 134 22.723 -15.785 32.145 -0.400 1.830
+ATOM 1239 H ARG 134 22.787 -16.780 32.233 0.250 0.800
+ATOM 1240 CA ARG 134 21.503 -15.085 32.542 0.100 2.265
+ATOM 1241 CB ARG 134 20.319 -16.045 32.477 0.000 2.235
+ATOM 1242 CG ARG 134 18.974 -15.348 32.255 0.000 2.235
+ATOM 1243 CD ARG 134 17.795 -16.324 32.216 0.100 2.235
+ATOM 1244 NE ARG 134 17.523 -16.894 33.534 -0.400 1.830
+ATOM 1245 HE ARG 134 17.070 -16.322 34.220 0.300 0.800
+ATOM 1246 CZ ARG 134 17.865 -18.166 33.846 0.500 1.870
+ATOM 1247 NH1 ARG 134 18.510 -18.950 32.982 -0.450 1.830
+ATOM 1248 HH11 ARG 134 18.760 -19.884 33.244 0.350 0.600
+ATOM 1249 HH12 ARG 134 18.762 -18.617 32.070 0.350 0.600
+ATOM 1250 NH2 ARG 134 17.550 -18.639 35.049 -0.450 1.830
+ATOM 1251 HH21 ARG 134 17.076 -18.055 35.709 0.350 0.600
+ATOM 1252 HH22 ARG 134 17.784 -19.581 35.294 0.350 0.600
+ATOM 1253 C ARG 134 21.580 -14.407 33.900 0.600 1.870
+ATOM 1254 O ARG 134 21.077 -13.310 34.108 -0.550 1.550
+ATOM 1255 N ILE 135 22.262 -15.117 34.817 -0.400 1.830
+ATOM 1256 H ILE 135 22.628 -16.018 34.580 0.250 0.800
+ATOM 1257 CA ILE 135 22.528 -14.509 36.122 0.100 2.265
+ATOM 1258 CB ILE 135 22.482 -15.604 37.210 0.000 2.265
+ATOM 1259 CG2 ILE 135 23.665 -16.568 37.064 0.000 2.165
+ATOM 1260 CG1 ILE 135 22.398 -15.052 38.639 0.000 2.235
+ATOM 1261 CD1 ILE 135 21.201 -14.120 38.847 0.000 2.165
+ATOM 1262 C ILE 135 23.811 -13.673 36.170 0.600 1.870
+ATOM 1263 O ILE 135 24.118 -12.999 37.148 -0.550 1.550
+ATOM 1264 N GLY 136 24.555 -13.756 35.048 -0.400 1.830
+ATOM 1265 H GLY 136 24.254 -14.314 34.276 0.250 0.800
+ATOM 1266 CA GLY 136 25.881 -13.146 35.025 0.100 2.235
+ATOM 1267 C GLY 136 26.924 -14.083 35.597 0.600 1.870
+ATOM 1268 O GLY 136 27.752 -14.654 34.898 -0.550 1.550
+ATOM 1269 N ARG 137 26.814 -14.213 36.932 -0.400 1.830
+ATOM 1270 H ARG 137 26.116 -13.685 37.414 0.250 0.800
+ATOM 1271 CA ARG 137 27.730 -15.096 37.646 0.100 2.265
+ATOM 1272 CB ARG 137 28.905 -14.295 38.239 0.000 2.235
+ATOM 1273 CG ARG 137 28.732 -13.556 39.586 0.000 2.235
+ATOM 1274 CD ARG 137 27.645 -12.473 39.703 0.100 2.235
+ATOM 1275 NE ARG 137 26.321 -13.058 39.925 -0.400 1.830
+ATOM 1276 HE ARG 137 25.903 -13.641 39.227 0.300 0.800
+ATOM 1277 CZ ARG 137 25.681 -12.923 41.107 0.500 1.870
+ATOM 1278 NH1 ARG 137 26.168 -12.152 42.081 -0.450 1.830
+ATOM 1279 HH11 ARG 137 27.022 -11.649 41.954 0.350 0.600
+ATOM 1280 HH12 ARG 137 25.676 -12.070 42.948 0.350 0.600
+ATOM 1281 NH2 ARG 137 24.540 -13.580 41.298 -0.450 1.830
+ATOM 1282 HH21 ARG 137 24.174 -14.170 40.576 0.350 0.600
+ATOM 1283 HH22 ARG 137 24.046 -13.490 42.163 0.350 0.600
+ATOM 1284 C ARG 137 27.055 -15.959 38.696 0.600 1.870
+ATOM 1285 O ARG 137 25.930 -15.715 39.119 -0.550 1.550
+ATOM 1286 N PHE 138 27.832 -16.968 39.119 -0.400 1.830
+ATOM 1287 H PHE 138 28.733 -17.100 38.709 0.250 0.800
+ATOM 1288 CA PHE 138 27.450 -17.701 40.321 0.100 2.265
+ATOM 1289 CB PHE 138 27.691 -19.212 40.161 0.000 2.235
+ATOM 1290 CG PHE 138 26.905 -19.848 39.028 0.000 2.040
+ATOM 1291 CD1 PHE 138 25.625 -19.374 38.659 0.000 1.990
+ATOM 1292 CD2 PHE 138 27.485 -20.947 38.358 0.000 1.990
+ATOM 1293 CE1 PHE 138 24.920 -20.008 37.616 0.000 1.990
+ATOM 1294 CE2 PHE 138 26.784 -21.584 37.313 0.000 1.990
+ATOM 1295 CZ PHE 138 25.504 -21.110 36.956 0.000 1.990
+ATOM 1296 C PHE 138 28.253 -17.193 41.501 0.600 1.870
+ATOM 1297 O PHE 138 29.391 -16.762 41.357 -0.550 1.550
+ATOM 1298 N SER 139 27.610 -17.280 42.680 -0.400 1.830
+ATOM 1299 H SER 139 26.669 -17.615 42.727 0.250 0.800
+ATOM 1300 CA SER 139 28.360 -17.024 43.911 0.100 2.265
+ATOM 1301 CB SER 139 27.378 -16.724 45.046 0.250 2.235
+ATOM 1302 OG SER 139 26.365 -17.737 45.098 -0.650 1.550
+ATOM 1303 HG SER 139 26.808 -18.563 45.242 0.400 0.760
+ATOM 1304 C SER 139 29.278 -18.189 44.252 0.600 1.870
+ATOM 1305 O SER 139 29.199 -19.241 43.632 -0.550 1.550
+ATOM 1306 N GLU 140 30.151 -17.966 45.256 -0.400 1.830
+ATOM 1307 H GLU 140 30.173 -17.089 45.736 0.250 0.800
+ATOM 1308 CA GLU 140 31.070 -19.058 45.605 0.100 2.265
+ATOM 1309 CB GLU 140 32.226 -18.585 46.501 0.000 2.235
+ATOM 1310 CG GLU 140 33.151 -17.595 45.786 0.000 2.235
+ATOM 1311 CD GLU 140 34.422 -17.383 46.591 0.140 1.870
+ATOM 1312 OE1 GLU 140 35.102 -18.363 46.889 -0.570 1.660
+ATOM 1313 OE2 GLU 140 34.735 -16.241 46.909 -0.570 1.660
+ATOM 1314 C GLU 140 30.491 -20.397 46.072 0.600 1.870
+ATOM 1315 O GLU 140 30.886 -21.417 45.523 -0.550 1.550
+ATOM 1316 N PRO 141 29.541 -20.410 47.063 -0.250 1.830
+ATOM 1317 CD PRO 141 29.045 -19.306 47.888 0.100 2.235
+ATOM 1318 CA PRO 141 28.890 -21.686 47.425 0.100 2.265
+ATOM 1319 CB PRO 141 27.919 -21.291 48.543 0.000 2.235
+ATOM 1320 CG PRO 141 28.462 -19.988 49.116 0.000 2.235
+ATOM 1321 C PRO 141 28.169 -22.407 46.286 0.600 1.870
+ATOM 1322 O PRO 141 28.034 -23.623 46.271 -0.550 1.550
+ATOM 1323 N HIS 142 27.714 -21.578 45.325 -0.400 1.830
+ATOM 1324 H HIS 142 27.924 -20.603 45.380 0.250 0.800
+ATOM 1325 CA HIS 142 27.019 -22.109 44.153 0.100 2.265
+ATOM 1326 CB HIS 142 26.224 -20.962 43.516 0.000 2.235
+ATOM 1327 CG HIS 142 25.207 -21.432 42.500 0.100 2.040
+ATOM 1328 ND1 HIS 142 24.541 -20.575 41.703 -0.400 1.720
+ATOM 1329 HD1 HIS 142 24.622 -19.600 41.686 0.300 0.800
+ATOM 1330 CD2 HIS 142 24.779 -22.733 42.221 0.100 2.100
+ATOM 1331 NE2 HIS 142 23.847 -22.651 41.246 -0.400 1.720
+ATOM 1332 CE1 HIS 142 23.703 -21.326 40.925 0.300 2.100
+ATOM 1333 C HIS 142 27.969 -22.773 43.163 0.600 1.870
+ATOM 1334 O HIS 142 27.724 -23.855 42.643 -0.550 1.550
+ATOM 1335 N ALA 143 29.103 -22.073 42.969 -0.400 1.830
+ATOM 1336 H ALA 143 29.237 -21.217 43.466 0.250 0.800
+ATOM 1337 CA ALA 143 30.180 -22.631 42.151 0.100 2.265
+ATOM 1338 CB ALA 143 31.257 -21.572 41.898 0.000 2.165
+ATOM 1339 C ALA 143 30.834 -23.856 42.772 0.600 1.870
+ATOM 1340 O ALA 143 31.354 -24.721 42.084 -0.550 1.550
+ATOM 1341 N ARG 144 30.756 -23.888 44.119 -0.400 1.830
+ATOM 1342 H ARG 144 30.291 -23.150 44.608 0.250 0.800
+ATOM 1343 CA ARG 144 31.286 -25.020 44.873 0.100 2.265
+ATOM 1344 CB ARG 144 31.473 -24.603 46.329 0.000 2.235
+ATOM 1345 CG ARG 144 32.322 -25.560 47.164 0.000 2.235
+ATOM 1346 CD ARG 144 32.457 -25.068 48.602 0.100 2.235
+ATOM 1347 NE ARG 144 33.116 -23.763 48.642 -0.400 1.830
+ATOM 1348 HE ARG 144 34.000 -23.643 48.190 0.300 0.800
+ATOM 1349 CZ ARG 144 32.572 -22.740 49.333 0.500 1.870
+ATOM 1350 NH1 ARG 144 31.418 -22.883 49.979 -0.450 1.830
+ATOM 1351 HH11 ARG 144 31.042 -22.117 50.500 0.350 0.600
+ATOM 1352 HH12 ARG 144 30.926 -23.752 49.950 0.350 0.600
+ATOM 1353 NH2 ARG 144 33.194 -21.568 49.369 -0.450 1.830
+ATOM 1354 HH21 ARG 144 34.058 -21.449 48.879 0.350 0.600
+ATOM 1355 HH22 ARG 144 32.805 -20.803 49.883 0.350 0.600
+ATOM 1356 C ARG 144 30.428 -26.260 44.768 0.600 1.870
+ATOM 1357 O ARG 144 30.922 -27.378 44.698 -0.550 1.550
+ATOM 1358 N PHE 145 29.106 -26.002 44.719 -0.400 1.830
+ATOM 1359 H PHE 145 28.762 -25.066 44.817 0.250 0.800
+ATOM 1360 CA PHE 145 28.174 -27.110 44.521 0.100 2.265
+ATOM 1361 CB PHE 145 26.735 -26.586 44.625 0.000 2.235
+ATOM 1362 CG PHE 145 25.723 -27.710 44.575 0.000 2.040
+ATOM 1363 CD1 PHE 145 25.648 -28.634 45.641 0.000 1.990
+ATOM 1364 CD2 PHE 145 24.867 -27.810 43.457 0.000 1.990
+ATOM 1365 CE1 PHE 145 24.695 -29.669 45.592 0.000 1.990
+ATOM 1366 CE2 PHE 145 23.912 -28.843 43.406 0.000 1.990
+ATOM 1367 CZ PHE 145 23.834 -29.756 44.478 0.000 1.990
+ATOM 1368 C PHE 145 28.411 -27.864 43.221 0.600 1.870
+ATOM 1369 O PHE 145 28.505 -29.084 43.198 -0.550 1.550
+ATOM 1370 N TYR 146 28.540 -27.060 42.145 -0.400 1.830
+ATOM 1371 H TYR 146 28.517 -26.066 42.257 0.250 0.800
+ATOM 1372 CA TYR 146 28.765 -27.677 40.838 0.100 2.265
+ATOM 1373 CB TYR 146 28.434 -26.684 39.711 0.000 2.235
+ATOM 1374 CG TYR 146 26.960 -26.310 39.667 0.000 2.040
+ATOM 1375 CD1 TYR 146 25.979 -27.246 40.061 0.000 1.990
+ATOM 1376 CE1 TYR 146 24.623 -26.897 39.993 0.000 1.990
+ATOM 1377 CD2 TYR 146 26.604 -25.025 39.203 0.000 1.990
+ATOM 1378 CE2 TYR 146 25.245 -24.675 39.128 0.000 1.990
+ATOM 1379 CZ TYR 146 24.270 -25.616 39.528 0.250 2.040
+ATOM 1380 OH TYR 146 22.934 -25.274 39.462 -0.650 1.550
+ATOM 1381 HH TYR 146 22.402 -26.001 39.764 0.400 0.760
+ATOM 1382 C TYR 146 30.144 -28.284 40.642 0.600 1.870
+ATOM 1383 O TYR 146 30.304 -29.316 40.001 -0.550 1.550
+ATOM 1384 N ALA 147 31.137 -27.595 41.243 -0.400 1.830
+ATOM 1385 H ALA 147 30.923 -26.783 41.785 0.250 0.800
+ATOM 1386 CA ALA 147 32.521 -28.056 41.118 0.100 2.265
+ATOM 1387 CB ALA 147 33.503 -27.019 41.667 0.000 2.165
+ATOM 1388 C ALA 147 32.790 -29.373 41.816 0.600 1.870
+ATOM 1389 O ALA 147 33.477 -30.239 41.292 -0.550 1.550
+ATOM 1390 N ALA 148 32.178 -29.496 43.013 -0.400 1.830
+ATOM 1391 H ALA 148 31.656 -28.728 43.383 0.250 0.800
+ATOM 1392 CA ALA 148 32.277 -30.751 43.761 0.100 2.265
+ATOM 1393 CB ALA 148 31.577 -30.622 45.111 0.000 2.165
+ATOM 1394 C ALA 148 31.715 -31.965 43.042 0.600 1.870
+ATOM 1395 O ALA 148 32.233 -33.071 43.149 -0.550 1.550
+ATOM 1396 N GLN 149 30.644 -31.690 42.267 -0.400 1.830
+ATOM 1397 H GLN 149 30.283 -30.757 42.243 0.250 0.800
+ATOM 1398 CA GLN 149 30.073 -32.757 41.441 0.100 2.265
+ATOM 1399 CB GLN 149 28.719 -32.343 40.866 0.000 2.235
+ATOM 1400 CG GLN 149 27.733 -31.880 41.935 0.000 2.235
+ATOM 1401 CD GLN 149 26.399 -31.557 41.307 0.550 1.870
+ATOM 1402 OE1 GLN 149 25.959 -30.414 41.237 -0.550 1.550
+ATOM 1403 NE2 GLN 149 25.761 -32.647 40.859 -0.600 1.830
+ATOM 1404 HE21 GLN 149 26.180 -33.554 40.913 0.300 0.800
+ATOM 1405 HE22 GLN 149 24.850 -32.572 40.462 0.300 0.800
+ATOM 1406 C GLN 149 30.983 -33.232 40.321 0.600 1.870
+ATOM 1407 O GLN 149 30.980 -34.395 39.942 -0.550 1.550
+ATOM 1408 N ILE 150 31.784 -32.264 39.829 -0.400 1.830
+ATOM 1409 H ILE 150 31.745 -31.334 40.200 0.250 0.800
+ATOM 1410 CA ILE 150 32.764 -32.587 38.790 0.100 2.265
+ATOM 1411 CB ILE 150 33.120 -31.315 38.001 0.000 2.265
+ATOM 1412 CG2 ILE 150 34.121 -31.583 36.872 0.000 2.165
+ATOM 1413 CG1 ILE 150 31.855 -30.701 37.401 0.000 2.235
+ATOM 1414 CD1 ILE 150 31.204 -31.610 36.355 0.000 2.165
+ATOM 1415 C ILE 150 34.004 -33.302 39.310 0.600 1.870
+ATOM 1416 O ILE 150 34.617 -34.097 38.608 -0.550 1.550
+ATOM 1417 N VAL 151 34.329 -33.017 40.592 -0.400 1.830
+ATOM 1418 H VAL 151 33.786 -32.356 41.112 0.250 0.800
+ATOM 1419 CA VAL 151 35.430 -33.758 41.217 0.100 2.265
+ATOM 1420 CB VAL 151 35.823 -33.137 42.568 0.000 2.265
+ATOM 1421 CG1 VAL 151 37.045 -33.828 43.177 0.000 2.165
+ATOM 1422 CG2 VAL 151 36.088 -31.637 42.450 0.000 2.165
+ATOM 1423 C VAL 151 35.109 -35.237 41.377 0.600 1.870
+ATOM 1424 O VAL 151 35.937 -36.106 41.136 -0.550 1.550
+ATOM 1425 N LEU 152 33.832 -35.460 41.753 -0.400 1.830
+ATOM 1426 H LEU 152 33.235 -34.677 41.936 0.250 0.800
+ATOM 1427 CA LEU 152 33.324 -36.827 41.876 0.100 2.265
+ATOM 1428 CB LEU 152 32.004 -36.829 42.649 0.000 2.235
+ATOM 1429 CG LEU 152 32.145 -36.278 44.069 0.000 2.265
+ATOM 1430 CD1 LEU 152 30.787 -36.147 44.759 0.000 2.165
+ATOM 1431 CD2 LEU 152 33.142 -37.082 44.908 0.000 2.165
+ATOM 1432 C LEU 152 33.169 -37.579 40.565 0.600 1.870
+ATOM 1433 O LEU 152 33.483 -38.760 40.464 -0.550 1.550
+ATOM 1434 N THR 153 32.695 -36.826 39.552 -0.400 1.830
+ATOM 1435 H THR 153 32.450 -35.869 39.710 0.250 0.800
+ATOM 1436 CA THR 153 32.548 -37.412 38.220 0.100 2.265
+ATOM 1437 CB THR 153 31.740 -36.459 37.326 0.250 2.265
+ATOM 1438 OG1 THR 153 30.454 -36.235 37.910 -0.650 1.550
+ATOM 1439 HG1 THR 153 30.020 -35.585 37.373 0.400 0.760
+ATOM 1440 CG2 THR 153 31.577 -36.952 35.887 0.000 2.165
+ATOM 1441 C THR 153 33.871 -37.810 37.583 0.600 1.870
+ATOM 1442 O THR 153 34.000 -38.877 37.002 -0.550 1.550
+ATOM 1443 N PHE 154 34.861 -36.913 37.757 -0.400 1.830
+ATOM 1444 H PHE 154 34.693 -36.073 38.274 0.250 0.800
+ATOM 1445 CA PHE 154 36.198 -37.226 37.249 0.100 2.265
+ATOM 1446 CB PHE 154 37.013 -35.952 36.980 0.000 2.235
+ATOM 1447 CG PHE 154 36.477 -35.078 35.857 0.000 2.040
+ATOM 1448 CD1 PHE 154 35.524 -35.556 34.926 0.000 1.990
+ATOM 1449 CD2 PHE 154 36.978 -33.761 35.754 0.000 1.990
+ATOM 1450 CE1 PHE 154 35.074 -34.718 33.887 0.000 1.990
+ATOM 1451 CE2 PHE 154 36.535 -32.920 34.713 0.000 1.990
+ATOM 1452 CZ PHE 154 35.587 -33.408 33.790 0.000 1.990
+ATOM 1453 C PHE 154 37.003 -38.183 38.117 0.600 1.870
+ATOM 1454 O PHE 154 37.969 -38.781 37.664 -0.550 1.550
+ATOM 1455 N GLU 155 36.547 -38.343 39.377 -0.400 1.830
+ATOM 1456 H GLU 155 35.768 -37.807 39.706 0.250 0.800
+ATOM 1457 CA GLU 155 37.133 -39.401 40.207 0.100 2.265
+ATOM 1458 CB GLU 155 36.755 -39.175 41.679 0.000 2.235
+ATOM 1459 CG GLU 155 37.416 -40.129 42.681 0.000 2.235
+ATOM 1460 CD GLU 155 37.131 -39.687 44.107 0.140 1.870
+ATOM 1461 OE1 GLU 155 38.070 -39.289 44.791 -0.570 1.660
+ATOM 1462 OE2 GLU 155 35.979 -39.737 44.538 -0.570 1.660
+ATOM 1463 C GLU 155 36.733 -40.785 39.709 0.600 1.870
+ATOM 1464 O GLU 155 37.532 -41.711 39.615 -0.550 1.550
+ATOM 1465 N TYR 156 35.441 -40.829 39.325 -0.400 1.830
+ATOM 1466 H TYR 156 34.859 -40.027 39.460 0.250 0.800
+ATOM 1467 CA TYR 156 34.883 -41.993 38.645 0.100 2.265
+ATOM 1468 CB TYR 156 33.364 -41.792 38.541 0.000 2.235
+ATOM 1469 CG TYR 156 32.675 -42.960 37.878 0.000 2.040
+ATOM 1470 CD1 TYR 156 32.210 -42.807 36.555 0.000 1.990
+ATOM 1471 CE1 TYR 156 31.593 -43.896 35.924 0.000 1.990
+ATOM 1472 CD2 TYR 156 32.520 -44.164 38.593 0.000 1.990
+ATOM 1473 CE2 TYR 156 31.902 -45.252 37.960 0.000 1.990
+ATOM 1474 CZ TYR 156 31.467 -45.110 36.628 0.250 2.040
+ATOM 1475 OH TYR 156 30.918 -46.199 35.988 -0.650 1.550
+ATOM 1476 HH TYR 156 30.920 -46.044 35.052 0.400 0.760
+ATOM 1477 C TYR 156 35.527 -42.281 37.294 0.600 1.870
+ATOM 1478 O TYR 156 35.929 -43.401 37.006 -0.550 1.550
+ATOM 1479 N LEU 157 35.616 -41.209 36.478 -0.400 1.830
+ATOM 1480 H LEU 157 35.328 -40.311 36.809 0.250 0.800
+ATOM 1481 CA LEU 157 36.150 -41.390 35.126 0.100 2.265
+ATOM 1482 CB LEU 157 35.944 -40.144 34.256 0.000 2.235
+ATOM 1483 CG LEU 157 34.480 -39.776 33.987 0.000 2.265
+ATOM 1484 CD1 LEU 157 34.369 -38.537 33.096 0.000 2.165
+ATOM 1485 CD2 LEU 157 33.675 -40.943 33.412 0.000 2.165
+ATOM 1486 C LEU 157 37.608 -41.803 35.078 0.600 1.870
+ATOM 1487 O LEU 157 37.995 -42.669 34.307 -0.550 1.550
+ATOM 1488 N HIS 158 38.404 -41.159 35.951 -0.400 1.830
+ATOM 1489 H HIS 158 38.017 -40.512 36.610 0.250 0.800
+ATOM 1490 CA HIS 158 39.842 -41.431 35.892 0.100 2.265
+ATOM 1491 CB HIS 158 40.631 -40.291 36.541 0.000 2.235
+ATOM 1492 CG HIS 158 40.391 -38.972 35.829 0.100 2.040
+ATOM 1493 ND1 HIS 158 39.746 -38.830 34.651 -0.400 1.720
+ATOM 1494 HD1 HIS 158 39.361 -39.539 34.093 0.300 0.800
+ATOM 1495 CD2 HIS 158 40.782 -37.708 36.274 0.100 2.100
+ATOM 1496 NE2 HIS 158 40.363 -36.802 35.360 -0.400 1.720
+ATOM 1497 CE1 HIS 158 39.726 -37.493 34.359 0.300 2.100
+ATOM 1498 C HIS 158 40.273 -42.781 36.443 0.600 1.870
+ATOM 1499 O HIS 158 41.282 -43.342 36.031 -0.550 1.550
+ATOM 1500 N SER 159 39.433 -43.299 37.362 -0.400 1.830
+ATOM 1501 H SER 159 38.642 -42.769 37.669 0.250 0.800
+ATOM 1502 CA SER 159 39.616 -44.686 37.800 0.100 2.265
+ATOM 1503 CB SER 159 38.714 -44.969 39.000 0.250 2.235
+ATOM 1504 OG SER 159 38.955 -46.289 39.495 -0.650 1.550
+ATOM 1505 HG SER 159 38.200 -46.522 40.019 0.400 0.760
+ATOM 1506 C SER 159 39.364 -45.701 36.694 0.600 1.870
+ATOM 1507 O SER 159 40.018 -46.731 36.589 -0.550 1.550
+ATOM 1508 N LEU 160 38.389 -45.315 35.851 -0.400 1.830
+ATOM 1509 H LEU 160 37.928 -44.443 36.013 0.250 0.800
+ATOM 1510 CA LEU 160 38.024 -46.114 34.682 0.100 2.265
+ATOM 1511 CB LEU 160 36.550 -45.870 34.355 0.000 2.235
+ATOM 1512 CG LEU 160 35.491 -46.656 35.136 0.000 2.265
+ATOM 1513 CD1 LEU 160 35.623 -46.628 36.662 0.000 2.165
+ATOM 1514 CD2 LEU 160 34.112 -46.176 34.699 0.000 2.165
+ATOM 1515 C LEU 160 38.865 -45.831 33.444 0.600 1.870
+ATOM 1516 O LEU 160 38.464 -46.145 32.331 -0.550 1.550
+ATOM 1517 N ASP 161 40.042 -45.206 33.693 -0.400 1.830
+ATOM 1518 H ASP 161 40.295 -45.010 34.639 0.250 0.800
+ATOM 1519 CA ASP 161 41.015 -44.866 32.646 0.100 2.265
+ATOM 1520 CB ASP 161 41.735 -46.125 32.124 0.000 2.235
+ATOM 1521 CG ASP 161 42.319 -46.927 33.277 0.140 1.870
+ATOM 1522 OD1 ASP 161 43.301 -46.485 33.871 -0.570 1.660
+ATOM 1523 OD2 ASP 161 41.784 -47.993 33.579 -0.570 1.660
+ATOM 1524 C ASP 161 40.497 -43.982 31.514 0.600 1.870
+ATOM 1525 O ASP 161 40.971 -44.014 30.384 -0.550 1.550
+ATOM 1526 N LEU 162 39.476 -43.189 31.889 -0.400 1.830
+ATOM 1527 H LEU 162 39.183 -43.199 32.843 0.250 0.800
+ATOM 1528 CA LEU 162 38.828 -42.296 30.933 0.100 2.265
+ATOM 1529 CB LEU 162 37.312 -42.317 31.137 0.000 2.235
+ATOM 1530 CG LEU 162 36.634 -43.612 30.693 0.000 2.265
+ATOM 1531 CD1 LEU 162 35.311 -43.847 31.421 0.000 2.165
+ATOM 1532 CD2 LEU 162 36.431 -43.643 29.179 0.000 2.165
+ATOM 1533 C LEU 162 39.323 -40.872 31.036 0.600 1.870
+ATOM 1534 O LEU 162 39.506 -40.316 32.113 -0.550 1.550
+ATOM 1535 N ILE 163 39.502 -40.312 29.830 -0.400 1.830
+ATOM 1536 H ILE 163 39.372 -40.862 29.005 0.250 0.800
+ATOM 1537 CA ILE 163 39.752 -38.879 29.733 0.100 2.265
+ATOM 1538 CB ILE 163 41.119 -38.631 29.053 0.000 2.265
+ATOM 1539 CG2 ILE 163 41.111 -39.016 27.562 0.000 2.165
+ATOM 1540 CG1 ILE 163 41.607 -37.194 29.252 0.000 2.235
+ATOM 1541 CD1 ILE 163 43.002 -36.949 28.680 0.000 2.165
+ATOM 1542 C ILE 163 38.584 -38.203 29.030 0.600 1.870
+ATOM 1543 O ILE 163 38.023 -38.729 28.076 -0.550 1.550
+ATOM 1544 N TYR 164 38.203 -37.038 29.580 -0.400 1.830
+ATOM 1545 H TYR 164 38.730 -36.602 30.313 0.250 0.800
+ATOM 1546 CA TYR 164 36.953 -36.467 29.084 0.100 2.265
+ATOM 1547 CB TYR 164 36.145 -35.931 30.280 0.000 2.235
+ATOM 1548 CG TYR 164 34.822 -35.325 29.873 0.000 2.040
+ATOM 1549 CD1 TYR 164 34.574 -33.996 30.261 0.000 1.990
+ATOM 1550 CE1 TYR 164 33.376 -33.388 29.870 0.000 1.990
+ATOM 1551 CD2 TYR 164 33.886 -36.075 29.125 0.000 1.990
+ATOM 1552 CE2 TYR 164 32.689 -35.459 28.721 0.000 1.990
+ATOM 1553 CZ TYR 164 32.461 -34.116 29.087 0.250 2.040
+ATOM 1554 OH TYR 164 31.314 -33.481 28.667 -0.650 1.550
+ATOM 1555 HH TYR 164 31.378 -32.558 28.878 0.400 0.760
+ATOM 1556 C TYR 164 37.121 -35.470 27.943 0.600 1.870
+ATOM 1557 O TYR 164 36.419 -35.538 26.941 -0.550 1.550
+ATOM 1558 N ARG 165 38.104 -34.559 28.135 -0.400 1.830
+ATOM 1559 H ARG 165 38.598 -34.579 29.006 0.250 0.800
+ATOM 1560 CA ARG 165 38.512 -33.602 27.089 0.100 2.265
+ATOM 1561 CB ARG 165 39.141 -34.299 25.870 0.000 2.235
+ATOM 1562 CG ARG 165 40.307 -35.230 26.200 0.000 2.235
+ATOM 1563 CD ARG 165 40.971 -35.817 24.953 0.100 2.235
+ATOM 1564 NE ARG 165 40.044 -36.617 24.152 -0.400 1.830
+ATOM 1565 HE ARG 165 39.098 -36.749 24.453 0.300 0.800
+ATOM 1566 CZ ARG 165 40.450 -37.182 22.994 0.500 1.870
+ATOM 1567 NH1 ARG 165 41.699 -37.057 22.557 -0.450 1.830
+ATOM 1568 HH11 ARG 165 41.965 -37.490 21.694 0.350 0.600
+ATOM 1569 HH12 ARG 165 42.381 -36.540 23.081 0.350 0.600
+ATOM 1570 NH2 ARG 165 39.588 -37.887 22.266 -0.450 1.830
+ATOM 1571 HH21 ARG 165 38.641 -37.981 22.579 0.350 0.600
+ATOM 1572 HH22 ARG 165 39.880 -38.322 21.413 0.350 0.600
+ATOM 1573 C ARG 165 37.499 -32.571 26.595 0.600 1.870
+ATOM 1574 O ARG 165 37.785 -31.814 25.673 -0.550 1.550
+ATOM 1575 N ASP 166 36.307 -32.577 27.231 -0.400 1.830
+ATOM 1576 H ASP 166 36.131 -33.235 27.963 0.250 0.800
+ATOM 1577 CA ASP 166 35.243 -31.713 26.716 0.100 2.265
+ATOM 1578 CB ASP 166 34.371 -32.487 25.714 0.000 2.235
+ATOM 1579 CG ASP 166 33.743 -31.571 24.668 0.140 1.870
+ATOM 1580 OD1 ASP 166 34.251 -30.473 24.440 -0.570 1.660
+ATOM 1581 OD2 ASP 166 32.744 -31.971 24.075 -0.570 1.660
+ATOM 1582 C ASP 166 34.408 -31.054 27.798 0.600 1.870
+ATOM 1583 O ASP 166 33.182 -31.044 27.777 -0.550 1.550
+ATOM 1584 N LEU 167 35.154 -30.505 28.773 -0.400 1.830
+ATOM 1585 H LEU 167 36.152 -30.499 28.702 0.250 0.800
+ATOM 1586 CA LEU 167 34.454 -29.820 29.855 0.100 2.265
+ATOM 1587 CB LEU 167 35.184 -30.036 31.185 0.000 2.235
+ATOM 1588 CG LEU 167 34.423 -29.523 32.414 0.000 2.265
+ATOM 1589 CD1 LEU 167 33.099 -30.261 32.621 0.000 2.165
+ATOM 1590 CD2 LEU 167 35.290 -29.550 33.671 0.000 2.165
+ATOM 1591 C LEU 167 34.272 -28.349 29.554 0.600 1.870
+ATOM 1592 O LEU 167 35.227 -27.613 29.348 -0.550 1.550
+ATOM 1593 N LYS 168 32.976 -27.982 29.532 -0.400 1.830
+ATOM 1594 H LYS 168 32.281 -28.687 29.666 0.250 0.800
+ATOM 1595 CA LYS 168 32.542 -26.607 29.283 0.100 2.265
+ATOM 1596 CB LYS 168 32.770 -26.250 27.800 0.000 2.235
+ATOM 1597 CG LYS 168 32.207 -27.209 26.749 0.000 2.235
+ATOM 1598 CD LYS 168 32.662 -26.765 25.359 0.000 2.235
+ATOM 1599 CE LYS 168 32.147 -27.638 24.215 0.250 2.235
+ATOM 1600 NZ LYS 168 32.581 -27.045 22.943 -0.300 1.650
+ATOM 1601 HZ1 LYS 168 33.609 -26.877 22.968 0.350 0.600
+ATOM 1602 HZ2 LYS 168 32.089 -26.138 22.811 0.350 0.600
+ATOM 1603 HZ3 LYS 168 32.342 -27.683 22.158 0.350 0.600
+ATOM 1604 C LYS 168 31.093 -26.449 29.738 0.600 1.870
+ATOM 1605 O LYS 168 30.386 -27.442 29.860 -0.550 1.550
+ATOM 1606 N PRO 169 30.661 -25.185 30.020 -0.250 1.830
+ATOM 1607 CD PRO 169 31.449 -23.954 30.013 0.100 2.235
+ATOM 1608 CA PRO 169 29.272 -24.937 30.451 0.100 2.265
+ATOM 1609 CB PRO 169 29.200 -23.409 30.508 0.000 2.235
+ATOM 1610 CG PRO 169 30.625 -22.975 30.831 0.000 2.235
+ATOM 1611 C PRO 169 28.177 -25.549 29.587 0.600 1.870
+ATOM 1612 O PRO 169 27.112 -25.927 30.064 -0.550 1.550
+ATOM 1613 N GLU 170 28.515 -25.642 28.288 -0.400 1.830
+ATOM 1614 H GLU 170 29.409 -25.310 27.981 0.250 0.800
+ATOM 1615 CA GLU 170 27.585 -26.236 27.329 0.100 2.265
+ATOM 1616 CB GLU 170 27.997 -25.933 25.886 0.000 2.235
+ATOM 1617 CG GLU 170 28.238 -24.454 25.564 0.000 2.235
+ATOM 1618 CD GLU 170 29.712 -24.117 25.706 0.140 1.870
+ATOM 1619 OE1 GLU 170 30.114 -23.649 26.769 -0.570 1.660
+ATOM 1620 OE2 GLU 170 30.450 -24.316 24.742 -0.570 1.660
+ATOM 1621 C GLU 170 27.377 -27.735 27.473 0.600 1.870
+ATOM 1622 O GLU 170 26.310 -28.267 27.197 -0.550 1.550
+ATOM 1623 N ASN 171 28.452 -28.398 27.936 -0.400 1.830
+ATOM 1624 H ASN 171 29.292 -27.903 28.159 0.250 0.800
+ATOM 1625 CA ASN 171 28.343 -29.836 28.189 0.100 2.265
+ATOM 1626 CB ASN 171 29.704 -30.509 28.002 0.000 2.235
+ATOM 1627 CG ASN 171 30.041 -30.621 26.525 0.550 1.870
+ATOM 1628 OD1 ASN 171 29.957 -29.667 25.757 -0.550 1.550
+ATOM 1629 ND2 ASN 171 30.429 -31.855 26.167 -0.600 1.830
+ATOM 1630 HD21 ASN 171 30.435 -32.592 26.846 0.300 0.800
+ATOM 1631 HD22 ASN 171 30.732 -32.048 25.232 0.300 0.800
+ATOM 1632 C ASN 171 27.759 -30.200 29.548 0.600 1.870
+ATOM 1633 O ASN 171 27.724 -31.355 29.950 -0.550 1.550
+ATOM 1634 N LEU 172 27.302 -29.144 30.243 -0.400 1.830
+ATOM 1635 H LEU 172 27.337 -28.221 29.860 0.250 0.800
+ATOM 1636 CA LEU 172 26.707 -29.372 31.553 0.100 2.265
+ATOM 1637 CB LEU 172 27.437 -28.501 32.574 0.000 2.235
+ATOM 1638 CG LEU 172 28.867 -29.005 32.785 0.000 2.265
+ATOM 1639 CD1 LEU 172 29.774 -27.970 33.449 0.000 2.165
+ATOM 1640 CD2 LEU 172 28.859 -30.330 33.543 0.000 2.165
+ATOM 1641 C LEU 172 25.215 -29.127 31.535 0.600 1.870
+ATOM 1642 O LEU 172 24.738 -28.149 30.976 -0.550 1.550
+ATOM 1643 N LEU 173 24.500 -30.085 32.150 -0.400 1.830
+ATOM 1644 H LEU 173 24.961 -30.858 32.586 0.250 0.800
+ATOM 1645 CA LEU 173 23.040 -30.004 32.129 0.100 2.265
+ATOM 1646 CB LEU 173 22.440 -31.141 31.305 0.000 2.235
+ATOM 1647 CG LEU 173 22.829 -31.162 29.827 0.000 2.265
+ATOM 1648 CD1 LEU 173 22.529 -32.524 29.210 0.000 2.165
+ATOM 1649 CD2 LEU 173 22.165 -30.040 29.029 0.000 2.165
+ATOM 1650 C LEU 173 22.461 -30.054 33.523 0.600 1.870
+ATOM 1651 O LEU 173 22.604 -31.036 34.237 -0.550 1.550
+ATOM 1652 N ILE 174 21.799 -28.947 33.886 -0.400 1.830
+ATOM 1653 H ILE 174 21.648 -28.213 33.224 0.250 0.800
+ATOM 1654 CA ILE 174 21.242 -28.904 35.237 0.100 2.265
+ATOM 1655 CB ILE 174 21.176 -27.453 35.735 0.000 2.265
+ATOM 1656 CG2 ILE 174 20.685 -27.388 37.186 0.000 2.165
+ATOM 1657 CG1 ILE 174 22.569 -26.828 35.621 0.000 2.235
+ATOM 1658 CD1 ILE 174 22.631 -25.387 36.124 0.000 2.165
+ATOM 1659 C ILE 174 19.895 -29.599 35.327 0.600 1.870
+ATOM 1660 O ILE 174 18.910 -29.180 34.734 -0.550 1.550
+ATOM 1661 N ASP 175 19.910 -30.701 36.098 -0.400 1.830
+ATOM 1662 H ASP 175 20.738 -30.965 36.594 0.250 0.800
+ATOM 1663 CA ASP 175 18.671 -31.463 36.233 0.100 2.265
+ATOM 1664 CB ASP 175 18.966 -32.915 36.653 0.000 2.235
+ATOM 1665 CG ASP 175 19.729 -32.997 37.964 0.140 1.870
+ATOM 1666 OD1 ASP 175 19.154 -32.677 39.002 -0.570 1.660
+ATOM 1667 OD2 ASP 175 20.896 -33.390 37.931 -0.570 1.660
+ATOM 1668 C ASP 175 17.618 -30.796 37.099 0.600 1.870
+ATOM 1669 O ASP 175 17.814 -29.719 37.649 -0.550 1.550
+ATOM 1670 N GLN 176 16.471 -31.500 37.173 -0.400 1.830
+ATOM 1671 H GLN 176 16.403 -32.389 36.721 0.250 0.800
+ATOM 1672 CA GLN 176 15.293 -30.942 37.839 0.100 2.265
+ATOM 1673 CB GLN 176 14.032 -31.770 37.539 0.000 2.235
+ATOM 1674 CG GLN 176 13.584 -31.827 36.070 0.000 2.235
+ATOM 1675 CD GLN 176 14.471 -32.744 35.251 0.550 1.870
+ATOM 1676 OE1 GLN 176 15.292 -32.311 34.452 -0.550 1.550
+ATOM 1677 NE2 GLN 176 14.256 -34.049 35.493 -0.600 1.830
+ATOM 1678 HE21 GLN 176 13.575 -34.345 36.165 0.300 0.800
+ATOM 1679 HE22 GLN 176 14.775 -34.746 35.001 0.300 0.800
+ATOM 1680 C GLN 176 15.403 -30.721 39.339 0.600 1.870
+ATOM 1681 O GLN 176 14.552 -30.082 39.943 -0.550 1.550
+ATOM 1682 N GLN 177 16.486 -31.281 39.919 -0.400 1.830
+ATOM 1683 H GLN 177 17.155 -31.808 39.390 0.250 0.800
+ATOM 1684 CA GLN 177 16.686 -31.035 41.346 0.100 2.265
+ATOM 1685 CB GLN 177 16.842 -32.351 42.110 0.000 2.235
+ATOM 1686 CG GLN 177 15.788 -33.399 41.728 0.000 2.235
+ATOM 1687 CD GLN 177 15.840 -34.616 42.639 0.550 1.870
+ATOM 1688 OE1 GLN 177 14.813 -35.151 43.039 -0.550 1.550
+ATOM 1689 NE2 GLN 177 17.078 -35.041 42.956 -0.600 1.830
+ATOM 1690 HE21 GLN 177 17.172 -35.839 43.551 0.300 0.800
+ATOM 1691 HE22 GLN 177 17.906 -34.591 42.623 0.300 0.800
+ATOM 1692 C GLN 177 17.829 -30.086 41.677 0.600 1.870
+ATOM 1693 O GLN 177 18.220 -29.945 42.829 -0.550 1.550
+ATOM 1694 N GLY 178 18.341 -29.444 40.606 -0.400 1.830
+ATOM 1695 H GLY 178 18.001 -29.660 39.692 0.250 0.800
+ATOM 1696 CA GLY 178 19.403 -28.457 40.796 0.100 2.235
+ATOM 1697 C GLY 178 20.833 -28.968 40.697 0.600 1.870
+ATOM 1698 O GLY 178 21.789 -28.205 40.780 -0.550 1.550
+ATOM 1699 N TYR 179 20.932 -30.299 40.515 -0.400 1.830
+ATOM 1700 H TYR 179 20.098 -30.837 40.386 0.250 0.800
+ATOM 1701 CA TYR 179 22.244 -30.923 40.328 0.100 2.265
+ATOM 1702 CB TYR 179 22.199 -32.382 40.807 0.000 2.235
+ATOM 1703 CG TYR 179 22.183 -32.495 42.315 0.000 2.040
+ATOM 1704 CD1 TYR 179 21.006 -32.201 43.035 0.000 1.990
+ATOM 1705 CE1 TYR 179 21.016 -32.311 44.435 0.000 1.990
+ATOM 1706 CD2 TYR 179 23.364 -32.912 42.964 0.000 1.990
+ATOM 1707 CE2 TYR 179 23.375 -33.030 44.363 0.000 1.990
+ATOM 1708 CZ TYR 179 22.204 -32.714 45.079 0.250 2.040
+ATOM 1709 OH TYR 179 22.228 -32.804 46.454 -0.650 1.550
+ATOM 1710 HH TYR 179 21.460 -32.374 46.812 0.400 0.760
+ATOM 1711 C TYR 179 22.669 -30.844 38.871 0.600 1.870
+ATOM 1712 O TYR 179 22.001 -30.215 38.062 -0.550 1.550
+ATOM 1713 N ILE 180 23.803 -31.502 38.561 -0.400 1.830
+ATOM 1714 H ILE 180 24.334 -31.987 39.248 0.250 0.800
+ATOM 1715 CA ILE 180 24.228 -31.512 37.163 0.100 2.265
+ATOM 1716 CB ILE 180 25.500 -30.679 36.931 0.000 2.265
+ATOM 1717 CG2 ILE 180 25.209 -29.207 37.220 0.000 2.165
+ATOM 1718 CG1 ILE 180 26.696 -31.190 37.738 0.000 2.235
+ATOM 1719 CD1 ILE 180 27.947 -30.337 37.559 0.000 2.165
+ATOM 1720 C ILE 180 24.377 -32.904 36.578 0.600 1.870
+ATOM 1721 O ILE 180 24.353 -33.917 37.270 -0.550 1.550
+ATOM 1722 N GLN 181 24.508 -32.865 35.240 -0.400 1.830
+ATOM 1723 H GLN 181 24.531 -31.967 34.801 0.250 0.800
+ATOM 1724 CA GLN 181 24.432 -34.061 34.411 0.100 2.265
+ATOM 1725 CB GLN 181 22.960 -34.333 34.065 0.000 2.235
+ATOM 1726 CG GLN 181 22.602 -35.771 33.676 0.000 2.235
+ATOM 1727 CD GLN 181 22.591 -36.674 34.894 0.550 1.870
+ATOM 1728 OE1 GLN 181 23.392 -36.549 35.811 -0.550 1.550
+ATOM 1729 NE2 GLN 181 21.632 -37.612 34.861 -0.600 1.830
+ATOM 1730 HE21 GLN 181 21.607 -38.283 35.602 0.300 0.800
+ATOM 1731 HE22 GLN 181 20.957 -37.655 34.122 0.300 0.800
+ATOM 1732 C GLN 181 25.259 -33.855 33.157 0.600 1.870
+ATOM 1733 O GLN 181 24.924 -33.057 32.291 -0.550 1.550
+ATOM 1734 N VAL 182 26.386 -34.585 33.124 -0.400 1.830
+ATOM 1735 H VAL 182 26.552 -35.293 33.808 0.250 0.800
+ATOM 1736 CA VAL 182 27.360 -34.312 32.069 0.100 2.265
+ATOM 1737 CB VAL 182 28.792 -34.564 32.572 0.000 2.265
+ATOM 1738 CG1 VAL 182 29.834 -34.012 31.594 0.000 2.165
+ATOM 1739 CG2 VAL 182 29.012 -34.002 33.979 0.000 2.165
+ATOM 1740 C VAL 182 27.081 -35.085 30.791 0.600 1.870
+ATOM 1741 O VAL 182 26.882 -36.295 30.795 -0.550 1.550
+ATOM 1742 N THR 183 27.057 -34.302 29.697 -0.400 1.830
+ATOM 1743 H THR 183 27.274 -33.328 29.773 0.250 0.800
+ATOM 1744 CA THR 183 26.683 -34.890 28.416 0.100 2.265
+ATOM 1745 CB THR 183 25.442 -34.164 27.876 0.250 2.265
+ATOM 1746 OG1 THR 183 24.820 -34.920 26.831 -0.650 1.550
+ATOM 1747 HG1 THR 183 24.130 -34.376 26.476 0.400 0.760
+ATOM 1748 CG2 THR 183 25.745 -32.733 27.416 0.000 2.165
+ATOM 1749 C THR 183 27.804 -34.907 27.392 0.600 1.870
+ATOM 1750 O THR 183 28.842 -34.278 27.562 -0.550 1.550
+ATOM 1751 N ASP 184 27.508 -35.664 26.311 -0.400 1.830
+ATOM 1752 H ASP 184 26.610 -36.106 26.294 0.250 0.800
+ATOM 1753 CA ASP 184 28.369 -35.752 25.132 0.100 2.265
+ATOM 1754 CB ASP 184 28.450 -34.407 24.404 0.000 2.235
+ATOM 1755 CG ASP 184 28.213 -34.592 22.922 0.140 1.870
+ATOM 1756 OD1 ASP 184 29.076 -35.137 22.237 -0.570 1.660
+ATOM 1757 OD2 ASP 184 27.154 -34.179 22.457 -0.570 1.660
+ATOM 1758 C ASP 184 29.743 -36.340 25.366 0.600 1.870
+ATOM 1759 O ASP 184 30.695 -35.664 25.736 -0.550 1.550
+ATOM 1760 N PHE 185 29.785 -37.658 25.119 -0.400 1.830
+ATOM 1761 H PHE 185 28.972 -38.112 24.750 0.250 0.800
+ATOM 1762 CA PHE 185 31.052 -38.369 25.270 0.100 2.265
+ATOM 1763 CB PHE 185 30.830 -39.682 26.023 0.000 2.235
+ATOM 1764 CG PHE 185 30.681 -39.404 27.500 0.000 2.040
+ATOM 1765 CD1 PHE 185 29.409 -39.113 28.039 0.000 1.990
+ATOM 1766 CD2 PHE 185 31.832 -39.442 28.318 0.000 1.990
+ATOM 1767 CE1 PHE 185 29.286 -38.853 29.418 0.000 1.990
+ATOM 1768 CE2 PHE 185 31.711 -39.185 29.697 0.000 1.990
+ATOM 1769 CZ PHE 185 30.439 -38.891 30.230 0.000 1.990
+ATOM 1770 C PHE 185 31.806 -38.615 23.975 0.600 1.870
+ATOM 1771 O PHE 185 32.727 -39.421 23.921 -0.550 1.550
+ATOM 1772 N GLY 186 31.382 -37.869 22.933 -0.400 1.830
+ATOM 1773 H GLY 186 30.594 -37.260 23.028 0.250 0.800
+ATOM 1774 CA GLY 186 32.043 -37.999 21.634 0.100 2.235
+ATOM 1775 C GLY 186 33.520 -37.651 21.642 0.600 1.870
+ATOM 1776 O GLY 186 34.348 -38.345 21.068 -0.550 1.550
+ATOM 1777 N PHE 187 33.812 -36.543 22.351 -0.400 1.830
+ATOM 1778 H PHE 187 33.085 -36.027 22.804 0.250 0.800
+ATOM 1779 CA PHE 187 35.213 -36.135 22.469 0.100 2.265
+ATOM 1780 CB PHE 187 35.316 -34.636 22.779 0.000 2.235
+ATOM 1781 CG PHE 187 35.111 -33.752 21.561 0.000 2.040
+ATOM 1782 CD1 PHE 187 34.156 -34.071 20.566 0.000 1.990
+ATOM 1783 CD2 PHE 187 35.896 -32.583 21.456 0.000 1.990
+ATOM 1784 CE1 PHE 187 33.988 -33.220 19.458 0.000 1.990
+ATOM 1785 CE2 PHE 187 35.730 -31.726 20.349 0.000 1.990
+ATOM 1786 CZ PHE 187 34.779 -32.056 19.359 0.000 1.990
+ATOM 1787 C PHE 187 36.031 -36.925 23.477 0.600 1.870
+ATOM 1788 O PHE 187 37.251 -36.832 23.502 -0.550 1.550
+ATOM 1789 N ALA 188 35.315 -37.721 24.299 -0.400 1.830
+ATOM 1790 H ALA 188 34.324 -37.807 24.195 0.250 0.800
+ATOM 1791 CA ALA 188 36.030 -38.548 25.270 0.100 2.265
+ATOM 1792 CB ALA 188 35.085 -38.994 26.387 0.000 2.165
+ATOM 1793 C ALA 188 36.699 -39.767 24.656 0.600 1.870
+ATOM 1794 O ALA 188 36.398 -40.177 23.540 -0.550 1.550
+ATOM 1795 N LYS 189 37.643 -40.314 25.452 -0.400 1.830
+ATOM 1796 H LYS 189 37.854 -39.894 26.335 0.250 0.800
+ATOM 1797 CA LYS 189 38.422 -41.461 24.985 0.100 2.265
+ATOM 1798 CB LYS 189 39.599 -40.964 24.130 0.000 2.235
+ATOM 1799 CG LYS 189 40.311 -42.050 23.318 0.000 2.235
+ATOM 1800 CD LYS 189 41.496 -41.514 22.516 0.000 2.235
+ATOM 1801 CE LYS 189 42.250 -42.626 21.784 0.250 2.235
+ATOM 1802 NZ LYS 189 43.446 -42.068 21.142 -0.300 1.650
+ATOM 1803 HZ1 LYS 189 44.049 -42.840 20.794 0.350 0.600
+ATOM 1804 HZ2 LYS 189 43.985 -41.497 21.828 0.350 0.600
+ATOM 1805 HZ3 LYS 189 43.164 -41.465 20.339 0.350 0.600
+ATOM 1806 C LYS 189 38.918 -42.298 26.155 0.600 1.870
+ATOM 1807 O LYS 189 39.168 -41.778 27.234 -0.550 1.550
+ATOM 1808 N ARG 190 39.058 -43.615 25.903 -0.400 1.830
+ATOM 1809 H ARG 190 38.845 -43.996 25.003 0.250 0.800
+ATOM 1810 CA ARG 190 39.672 -44.418 26.960 0.100 2.265
+ATOM 1811 CB ARG 190 38.861 -45.680 27.268 0.000 2.235
+ATOM 1812 CG ARG 190 39.290 -46.262 28.620 0.000 2.235
+ATOM 1813 CD ARG 190 38.643 -47.593 28.980 0.100 2.235
+ATOM 1814 NE ARG 190 39.118 -48.039 30.287 -0.400 1.830
+ATOM 1815 HE ARG 190 39.289 -47.363 31.005 0.300 0.800
+ATOM 1816 CZ ARG 190 39.296 -49.345 30.571 0.500 1.870
+ATOM 1817 NH1 ARG 190 39.031 -50.288 29.669 -0.450 1.830
+ATOM 1818 HH11 ARG 190 38.654 -50.044 28.774 0.350 0.600
+ATOM 1819 HH12 ARG 190 39.207 -51.249 29.884 0.350 0.600
+ATOM 1820 NH2 ARG 190 39.749 -49.693 31.773 -0.450 1.830
+ATOM 1821 HH21 ARG 190 39.839 -50.659 32.016 0.350 0.600
+ATOM 1822 HH22 ARG 190 40.008 -48.988 32.437 0.350 0.600
+ATOM 1823 C ARG 190 41.112 -44.787 26.669 0.600 1.870
+ATOM 1824 O ARG 190 41.401 -45.608 25.806 -0.550 1.550
+ATOM 1825 N VAL 191 42.001 -44.139 27.444 -0.400 1.830
+ATOM 1826 H VAL 191 41.681 -43.471 28.117 0.250 0.800
+ATOM 1827 CA VAL 191 43.429 -44.433 27.294 0.100 2.265
+ATOM 1828 CB VAL 191 44.149 -43.373 26.449 0.000 2.265
+ATOM 1829 CG1 VAL 191 43.903 -43.585 24.958 0.000 2.165
+ATOM 1830 CG2 VAL 191 43.828 -41.953 26.936 0.000 2.165
+ATOM 1831 C VAL 191 44.161 -44.589 28.609 0.600 1.870
+ATOM 1832 O VAL 191 43.723 -44.140 29.661 -0.550 1.550
+ATOM 1833 N LYS 192 45.333 -45.234 28.471 -0.400 1.830
+ATOM 1834 H LYS 192 45.598 -45.626 27.590 0.250 0.800
+ATOM 1835 CA LYS 192 46.246 -45.286 29.604 0.100 2.265
+ATOM 1836 CB LYS 192 46.384 -46.720 30.111 0.000 2.235
+ATOM 1837 CG LYS 192 47.153 -46.821 31.431 0.000 2.235
+ATOM 1838 CD LYS 192 46.419 -46.129 32.578 0.000 2.235
+ATOM 1839 CE LYS 192 47.097 -46.378 33.924 0.250 2.235
+ATOM 1840 NZ LYS 192 46.067 -46.355 34.972 -0.300 1.650
+ATOM 1841 HZ1 LYS 192 46.395 -46.913 35.787 0.350 0.600
+ATOM 1842 HZ2 LYS 192 45.200 -46.783 34.586 0.350 0.600
+ATOM 1843 HZ3 LYS 192 45.866 -45.378 35.267 0.350 0.600
+ATOM 1844 C LYS 192 47.601 -44.714 29.241 0.600 1.870
+ATOM 1845 O LYS 192 48.374 -45.304 28.496 -0.550 1.550
+ATOM 1846 N GLY 193 47.841 -43.525 29.815 -0.400 1.830
+ATOM 1847 H GLY 193 47.154 -43.093 30.398 0.250 0.800
+ATOM 1848 CA GLY 193 49.100 -42.855 29.510 0.100 2.235
+ATOM 1849 C GLY 193 48.886 -41.533 28.811 0.600 1.870
+ATOM 1850 O GLY 193 48.169 -40.661 29.289 -0.550 1.550
+ATOM 1851 N ARG 194 49.566 -41.427 27.654 -0.400 1.830
+ATOM 1852 H ARG 194 50.100 -42.197 27.305 0.250 0.800
+ATOM 1853 CA ARG 194 49.548 -40.137 26.966 0.100 2.265
+ATOM 1854 CB ARG 194 50.982 -39.624 26.793 0.000 2.235
+ATOM 1855 CG ARG 194 51.775 -39.667 28.105 0.000 2.235
+ATOM 1856 CD ARG 194 53.230 -39.227 27.964 0.100 2.235
+ATOM 1857 NE ARG 194 53.322 -37.800 27.662 -0.400 1.830
+ATOM 1858 HE ARG 194 52.690 -37.155 28.093 0.300 0.800
+ATOM 1859 CZ ARG 194 54.293 -37.323 26.859 0.500 1.870
+ATOM 1860 NH1 ARG 194 55.170 -38.132 26.266 -0.450 1.830
+ATOM 1861 HH11 ARG 194 55.128 -39.119 26.415 0.350 0.600
+ATOM 1862 HH12 ARG 194 55.876 -37.754 25.668 0.350 0.600
+ATOM 1863 NH2 ARG 194 54.367 -36.014 26.654 -0.450 1.830
+ATOM 1864 HH21 ARG 194 53.713 -35.407 27.107 0.350 0.600
+ATOM 1865 HH22 ARG 194 55.057 -35.631 26.039 0.350 0.600
+ATOM 1866 C ARG 194 48.794 -40.153 25.648 0.600 1.870
+ATOM 1867 O ARG 194 48.601 -41.186 25.019 -0.550 1.550
+ATOM 1868 N THR 195 48.364 -38.932 25.282 -0.400 1.830
+ATOM 1869 H THR 195 48.570 -38.155 25.874 0.250 0.800
+ATOM 1870 CA THR 195 47.513 -38.758 24.104 0.100 2.265
+ATOM 1871 CB THR 195 46.032 -38.721 24.495 0.250 2.265
+ATOM 1872 OG1 THR 195 45.869 -38.485 25.897 -0.650 1.550
+ATOM 1873 HG1 THR 195 46.448 -37.769 26.130 0.400 0.760
+ATOM 1874 CG2 THR 195 45.315 -40.002 24.078 0.000 2.165
+ATOM 1875 C THR 195 47.889 -37.511 23.329 0.600 1.870
+ATOM 1876 O THR 195 48.451 -36.577 23.883 -0.550 1.550
+ATOM 1877 N TRP 196 47.592 -37.545 22.015 -0.400 1.830
+ATOM 1878 H TRP 196 47.101 -38.315 21.609 0.250 0.800
+ATOM 1879 CA TRP 196 48.164 -36.480 21.187 0.100 2.265
+ATOM 1880 CB TRP 196 49.265 -37.048 20.282 0.000 2.235
+ATOM 1881 CG TRP 196 50.506 -37.350 21.093 -0.030 2.040
+ATOM 1882 CD2 TRP 196 50.866 -38.570 21.778 0.100 2.040
+ATOM 1883 CE2 TRP 196 52.132 -38.340 22.418 -0.040 2.040
+ATOM 1884 CE3 TRP 196 50.233 -39.826 21.906 -0.030 1.990
+ATOM 1885 CD1 TRP 196 51.562 -36.462 21.351 0.060 2.100
+ATOM 1886 NE1 TRP 196 52.518 -37.038 22.124 -0.360 1.720
+ATOM 1887 HE1 TRP 196 53.339 -36.603 22.440 0.300 0.800
+ATOM 1888 CZ2 TRP 196 52.736 -39.367 23.174 0.000 1.990
+ATOM 1889 CZ3 TRP 196 50.848 -40.845 22.666 0.000 1.990
+ATOM 1890 CH2 TRP 196 52.091 -40.616 23.297 0.000 1.990
+ATOM 1891 C TRP 196 47.207 -35.615 20.382 0.600 1.870
+ATOM 1892 O TRP 196 47.598 -34.588 19.839 -0.550 1.550
+ATOM 1893 N PTHR 197 45.937 -36.062 20.326 -0.400 1.830
+ATOM 1894 H PTHR 197 45.685 -36.913 20.782 0.250 0.800
+ATOM 1895 CA PTHR 197 44.956 -35.317 19.533 0.100 2.265
+ATOM 1896 CB PTHR 197 43.700 -36.172 19.306 0.000 2.265
+ATOM 1897 OG1 PTHR 197 44.069 -37.575 19.081 -0.460 1.600
+ATOM 1898 PO4 PTHR 197 43.774 -38.618 20.200 0.900 1.900
+ATOM 1899 OC1 PTHR 197 42.242 -38.880 20.268 -0.620 1.660
+ATOM 1900 OC2 PTHR 197 44.549 -39.919 19.863 -0.620 1.660
+ATOM 1901 OT PTHR 197 44.243 -38.148 21.605 -0.600 1.600
+ATOM 1902 HT PTHR 197 44.087 -37.205 21.727 0.400 0.800
+ATOM 1903 CG2 PTHR 197 42.865 -35.685 18.114 0.000 2.165
+ATOM 1904 C PTHR 197 44.587 -33.964 20.133 0.600 1.870
+ATOM 1905 O PTHR 197 44.478 -33.802 21.342 -0.550 1.550
+ATOM 1906 N LEU 198 44.404 -32.991 19.224 -0.400 1.830
+ATOM 1907 H LEU 198 44.491 -33.189 18.248 0.250 0.800
+ATOM 1908 CA LEU 198 43.955 -31.683 19.689 0.100 2.265
+ATOM 1909 CB LEU 198 44.607 -30.594 18.825 0.000 2.235
+ATOM 1910 CG LEU 198 44.810 -29.234 19.509 0.000 2.265
+ATOM 1911 CD1 LEU 198 45.969 -28.455 18.883 0.000 2.165
+ATOM 1912 CD2 LEU 198 43.535 -28.390 19.567 0.000 2.165
+ATOM 1913 C LEU 198 42.438 -31.595 19.745 0.600 1.870
+ATOM 1914 O LEU 198 41.773 -31.163 18.812 -0.550 1.550
+ATOM 1915 N CYS 199 41.929 -32.047 20.904 -0.400 1.830
+ATOM 1916 H CYS 199 42.543 -32.375 21.621 0.250 0.800
+ATOM 1917 CA CYS 199 40.481 -32.012 21.096 0.100 2.265
+ATOM 1918 CB CYS 199 39.944 -33.393 21.477 0.190 2.235
+ATOM 1919 SG CYS 199 40.302 -34.678 20.252 -0.300 1.890
+ATOM 1920 HG CYS 199 39.857 -35.859 20.691 0.110 0.800
+ATOM 1921 C CYS 199 40.058 -31.008 22.143 0.600 1.870
+ATOM 1922 O CYS 199 40.594 -30.967 23.246 -0.550 1.550
+ATOM 1923 N GLY 200 39.048 -30.215 21.735 -0.400 1.830
+ATOM 1924 H GLY 200 38.663 -30.306 20.817 0.250 0.800
+ATOM 1925 CA GLY 200 38.445 -29.304 22.703 0.100 2.235
+ATOM 1926 C GLY 200 38.453 -27.850 22.277 0.600 1.870
+ATOM 1927 O GLY 200 39.111 -27.445 21.326 -0.550 1.550
+ATOM 1928 N THR 201 37.671 -27.085 23.061 -0.400 1.830
+ATOM 1929 H THR 201 37.212 -27.511 23.839 0.250 0.800
+ATOM 1930 CA THR 201 37.559 -25.637 22.870 0.100 2.265
+ATOM 1931 CB THR 201 36.249 -25.184 23.541 0.250 2.265
+ATOM 1932 OG1 THR 201 35.148 -25.852 22.918 -0.650 1.550
+ATOM 1933 HG1 THR 201 35.150 -25.583 22.008 0.400 0.760
+ATOM 1934 CG2 THR 201 35.998 -23.674 23.526 0.000 2.165
+ATOM 1935 C THR 201 38.782 -24.900 23.412 0.600 1.870
+ATOM 1936 O THR 201 39.212 -25.146 24.532 -0.550 1.550
+ATOM 1937 N PRO 202 39.332 -23.987 22.557 -0.250 1.830
+ATOM 1938 CD PRO 202 38.824 -23.623 21.238 0.100 2.235
+ATOM 1939 CA PRO 202 40.564 -23.245 22.881 0.100 2.265
+ATOM 1940 CB PRO 202 40.689 -22.242 21.725 0.000 2.235
+ATOM 1941 CG PRO 202 39.310 -22.193 21.069 0.000 2.235
+ATOM 1942 C PRO 202 40.641 -22.602 24.256 0.600 1.870
+ATOM 1943 O PRO 202 41.682 -22.614 24.897 -0.550 1.550
+ATOM 1944 N GLU 203 39.489 -22.056 24.691 -0.400 1.830
+ATOM 1945 H GLU 203 38.666 -22.118 24.125 0.250 0.800
+ATOM 1946 CA GLU 203 39.466 -21.404 26.004 0.100 2.265
+ATOM 1947 CB GLU 203 38.129 -20.692 26.204 0.000 2.235
+ATOM 1948 CG GLU 203 37.851 -19.650 25.117 0.000 2.235
+ATOM 1949 CD GLU 203 36.421 -19.161 25.231 0.140 1.870
+ATOM 1950 OE1 GLU 203 35.513 -19.932 24.924 -0.570 1.660
+ATOM 1951 OE2 GLU 203 36.220 -18.012 25.618 -0.570 1.660
+ATOM 1952 C GLU 203 39.750 -22.335 27.176 0.600 1.870
+ATOM 1953 O GLU 203 40.403 -21.988 28.154 -0.550 1.550
+ATOM 1954 N TYR 204 39.227 -23.562 27.000 -0.400 1.830
+ATOM 1955 H TYR 204 38.726 -23.766 26.159 0.250 0.800
+ATOM 1956 CA TYR 204 39.408 -24.591 28.024 0.100 2.265
+ATOM 1957 CB TYR 204 38.125 -25.421 28.153 0.000 2.235
+ATOM 1958 CG TYR 204 37.087 -24.711 28.997 0.000 2.040
+ATOM 1959 CD1 TYR 204 36.509 -23.502 28.553 0.000 1.990
+ATOM 1960 CE1 TYR 204 35.554 -22.863 29.361 0.000 1.990
+ATOM 1961 CD2 TYR 204 36.720 -25.298 30.224 0.000 1.990
+ATOM 1962 CE2 TYR 204 35.757 -24.669 31.028 0.000 1.990
+ATOM 1963 CZ TYR 204 35.192 -23.457 30.587 0.250 2.040
+ATOM 1964 OH TYR 204 34.257 -22.836 31.384 -0.650 1.550
+ATOM 1965 HH TYR 204 34.066 -21.971 31.041 0.400 0.760
+ATOM 1966 C TYR 204 40.607 -25.508 27.829 0.600 1.870
+ATOM 1967 O TYR 204 40.731 -26.526 28.500 -0.550 1.550
+ATOM 1968 N LEU 205 41.481 -25.117 26.878 -0.400 1.830
+ATOM 1969 H LEU 205 41.370 -24.240 26.413 0.250 0.800
+ATOM 1970 CA LEU 205 42.619 -25.996 26.601 0.100 2.265
+ATOM 1971 CB LEU 205 43.154 -25.811 25.180 0.000 2.235
+ATOM 1972 CG LEU 205 42.227 -26.320 24.074 0.000 2.265
+ATOM 1973 CD1 LEU 205 42.843 -26.099 22.691 0.000 2.165
+ATOM 1974 CD2 LEU 205 41.813 -27.778 24.276 0.000 2.165
+ATOM 1975 C LEU 205 43.770 -25.891 27.581 0.600 1.870
+ATOM 1976 O LEU 205 44.087 -24.844 28.133 -0.550 1.550
+ATOM 1977 N ALA 206 44.390 -27.073 27.747 -0.400 1.830
+ATOM 1978 H ALA 206 44.075 -27.861 27.218 0.250 0.800
+ATOM 1979 CA ALA 206 45.593 -27.177 28.568 0.100 2.265
+ATOM 1980 CB ALA 206 45.655 -28.575 29.189 0.000 2.165
+ATOM 1981 C ALA 206 46.839 -26.930 27.734 0.600 1.870
+ATOM 1982 O ALA 206 46.861 -27.252 26.550 -0.550 1.550
+ATOM 1983 N PRO 207 47.882 -26.333 28.384 -0.250 1.830
+ATOM 1984 CD PRO 207 47.899 -25.868 29.770 0.100 2.235
+ATOM 1985 CA PRO 207 49.157 -26.053 27.699 0.100 2.265
+ATOM 1986 CB PRO 207 50.049 -25.526 28.829 0.000 2.235
+ATOM 1987 CG PRO 207 49.079 -24.908 29.829 0.000 2.235
+ATOM 1988 C PRO 207 49.788 -27.215 26.947 0.600 1.870
+ATOM 1989 O PRO 207 50.452 -27.036 25.936 -0.550 1.550
+ATOM 1990 N GLU 208 49.533 -28.421 27.493 -0.400 1.830
+ATOM 1991 H GLU 208 48.982 -28.465 28.330 0.250 0.800
+ATOM 1992 CA GLU 208 50.077 -29.640 26.881 0.100 2.265
+ATOM 1993 CB GLU 208 49.961 -30.847 27.818 0.000 2.235
+ATOM 1994 CG GLU 208 50.389 -30.598 29.270 0.000 2.235
+ATOM 1995 CD GLU 208 49.177 -30.296 30.138 0.140 1.870
+ATOM 1996 OE1 GLU 208 48.930 -29.126 30.414 -0.570 1.660
+ATOM 1997 OE2 GLU 208 48.488 -31.235 30.539 -0.570 1.660
+ATOM 1998 C GLU 208 49.497 -30.014 25.527 0.600 1.870
+ATOM 1999 O GLU 208 50.170 -30.588 24.679 -0.550 1.550
+ATOM 2000 N ILE 209 48.209 -29.647 25.369 -0.400 1.830
+ATOM 2001 H ILE 209 47.752 -29.136 26.097 0.250 0.800
+ATOM 2002 CA ILE 209 47.535 -29.875 24.089 0.100 2.265
+ATOM 2003 CB ILE 209 46.008 -29.866 24.279 0.000 2.265
+ATOM 2004 CG2 ILE 209 45.306 -30.337 23.003 0.000 2.165
+ATOM 2005 CG1 ILE 209 45.574 -30.736 25.459 0.000 2.235
+ATOM 2006 CD1 ILE 209 44.063 -30.682 25.675 0.000 2.165
+ATOM 2007 C ILE 209 47.956 -28.853 23.040 0.600 1.870
+ATOM 2008 O ILE 209 48.172 -29.152 21.871 -0.550 1.550
+ATOM 2009 N ILE 210 48.099 -27.615 23.555 -0.400 1.830
+ATOM 2010 H ILE 210 47.906 -27.465 24.526 0.250 0.800
+ATOM 2011 CA ILE 210 48.564 -26.511 22.712 0.100 2.265
+ATOM 2012 CB ILE 210 48.493 -25.204 23.515 0.000 2.265
+ATOM 2013 CG2 ILE 210 48.964 -24.006 22.680 0.000 2.165
+ATOM 2014 CG1 ILE 210 47.061 -24.978 24.003 0.000 2.235
+ATOM 2015 CD1 ILE 210 46.956 -23.765 24.923 0.000 2.165
+ATOM 2016 C ILE 210 49.954 -26.736 22.133 0.600 1.870
+ATOM 2017 O ILE 210 50.221 -26.476 20.966 -0.550 1.550
+ATOM 2018 N LEU 211 50.820 -27.265 23.017 -0.400 1.830
+ATOM 2019 H LEU 211 50.522 -27.482 23.947 0.250 0.800
+ATOM 2020 CA LEU 211 52.177 -27.568 22.565 0.100 2.265
+ATOM 2021 CB LEU 211 53.174 -27.378 23.709 0.000 2.235
+ATOM 2022 CG LEU 211 53.125 -26.016 24.409 0.000 2.265
+ATOM 2023 CD1 LEU 211 54.003 -26.008 25.661 0.000 2.165
+ATOM 2024 CD2 LEU 211 53.446 -24.848 23.474 0.000 2.165
+ATOM 2025 C LEU 211 52.351 -28.947 21.946 0.600 1.870
+ATOM 2026 O LEU 211 53.437 -29.301 21.504 -0.550 1.550
+ATOM 2027 N SER 212 51.231 -29.711 21.940 -0.400 1.830
+ATOM 2028 H SER 212 50.379 -29.322 22.293 0.250 0.800
+ATOM 2029 CA SER 212 51.185 -31.069 21.381 0.100 2.265
+ATOM 2030 CB SER 212 51.020 -31.035 19.853 0.250 2.235
+ATOM 2031 OG SER 212 52.182 -30.483 19.225 -0.650 1.550
+ATOM 2032 HG SER 212 52.373 -29.663 19.660 0.400 0.760
+ATOM 2033 C SER 212 52.279 -32.026 21.838 0.600 1.870
+ATOM 2034 O SER 212 52.972 -32.668 21.058 -0.550 1.550
+ATOM 2035 N LYS 213 52.397 -32.071 23.178 -0.400 1.830
+ATOM 2036 H LYS 213 51.751 -31.564 23.750 0.250 0.800
+ATOM 2037 CA LYS 213 53.471 -32.858 23.782 0.100 2.265
+ATOM 2038 CB LYS 213 53.963 -32.158 25.047 0.000 2.235
+ATOM 2039 CG LYS 213 54.465 -30.738 24.783 0.000 2.235
+ATOM 2040 CD LYS 213 54.812 -29.980 26.065 0.000 2.235
+ATOM 2041 CE LYS 213 55.950 -30.622 26.861 0.250 2.235
+ATOM 2042 NZ LYS 213 56.222 -29.803 28.051 -0.300 1.650
+ATOM 2043 HZ1 LYS 213 55.369 -29.765 28.644 0.350 0.600
+ATOM 2044 HZ2 LYS 213 56.480 -28.841 27.752 0.350 0.600
+ATOM 2045 HZ3 LYS 213 57.004 -30.219 28.596 0.350 0.600
+ATOM 2046 C LYS 213 53.102 -34.294 24.102 0.600 1.870
+ATOM 2047 O LYS 213 53.909 -35.208 23.983 -0.550 1.550
+ATOM 2048 N GLY 214 51.838 -34.433 24.544 -0.400 1.830
+ATOM 2049 H GLY 214 51.212 -33.653 24.522 0.250 0.800
+ATOM 2050 CA GLY 214 51.397 -35.723 25.062 0.100 2.235
+ATOM 2051 C GLY 214 50.792 -35.568 26.437 0.600 1.870
+ATOM 2052 O GLY 214 51.480 -35.494 27.449 -0.550 1.550
+ATOM 2053 N TYR 215 49.453 -35.486 26.405 -0.400 1.830
+ATOM 2054 H TYR 215 48.966 -35.609 25.541 0.250 0.800
+ATOM 2055 CA TYR 215 48.719 -35.148 27.620 0.100 2.265
+ATOM 2056 CB TYR 215 47.744 -33.999 27.322 0.000 2.235
+ATOM 2057 CG TYR 215 46.715 -34.385 26.277 0.000 2.040
+ATOM 2058 CD1 TYR 215 45.532 -35.036 26.686 0.000 1.990
+ATOM 2059 CE1 TYR 215 44.614 -35.457 25.712 0.000 1.990
+ATOM 2060 CD2 TYR 215 46.973 -34.092 24.922 0.000 1.990
+ATOM 2061 CE2 TYR 215 46.050 -34.505 23.949 0.000 1.990
+ATOM 2062 CZ TYR 215 44.894 -35.201 24.357 0.250 2.040
+ATOM 2063 OH TYR 215 44.010 -35.652 23.401 -0.650 1.550
+ATOM 2064 HH TYR 215 44.122 -35.133 22.617 0.400 0.760
+ATOM 2065 C TYR 215 48.015 -36.327 28.266 0.600 1.870
+ATOM 2066 O TYR 215 47.643 -37.294 27.615 -0.550 1.550
+ATOM 2067 N ASN 216 47.846 -36.183 29.591 -0.400 1.830
+ATOM 2068 H ASN 216 48.204 -35.370 30.051 0.250 0.800
+ATOM 2069 CA ASN 216 47.120 -37.211 30.334 0.100 2.265
+ATOM 2070 CB ASN 216 48.066 -37.909 31.333 0.000 2.235
+ATOM 2071 CG ASN 216 48.636 -36.952 32.366 0.550 1.870
+ATOM 2072 OD1 ASN 216 48.010 -36.637 33.372 -0.550 1.550
+ATOM 2073 ND2 ASN 216 49.874 -36.522 32.076 -0.600 1.830
+ATOM 2074 HD21 ASN 216 50.356 -35.917 32.709 0.300 0.800
+ATOM 2075 HD22 ASN 216 50.328 -36.802 31.230 0.300 0.800
+ATOM 2076 C ASN 216 45.846 -36.667 30.967 0.600 1.870
+ATOM 2077 O ASN 216 45.391 -35.584 30.621 -0.550 1.550
+ATOM 2078 N LYS 217 45.303 -37.453 31.925 -0.400 1.830
+ATOM 2079 H LYS 217 45.717 -38.339 32.124 0.250 0.800
+ATOM 2080 CA LYS 217 44.095 -37.042 32.654 0.100 2.265
+ATOM 2081 CB LYS 217 43.619 -38.196 33.533 0.000 2.235
+ATOM 2082 CG LYS 217 44.650 -38.633 34.576 0.000 2.235
+ATOM 2083 CD LYS 217 44.213 -39.901 35.303 0.000 2.235
+ATOM 2084 CE LYS 217 43.977 -41.065 34.339 0.250 2.235
+ATOM 2085 NZ LYS 217 43.580 -42.235 35.129 -0.300 1.650
+ATOM 2086 HZ1 LYS 217 42.621 -42.106 35.512 0.350 0.600
+ATOM 2087 HZ2 LYS 217 44.243 -42.341 35.920 0.350 0.600
+ATOM 2088 HZ3 LYS 217 43.601 -43.086 34.532 0.350 0.600
+ATOM 2089 C LYS 217 44.160 -35.752 33.466 0.600 1.870
+ATOM 2090 O LYS 217 43.151 -35.253 33.952 -0.550 1.550
+ATOM 2091 N ALA 218 45.399 -35.217 33.560 -0.400 1.830
+ATOM 2092 H ALA 218 46.177 -35.722 33.188 0.250 0.800
+ATOM 2093 CA ALA 218 45.614 -33.901 34.162 0.100 2.265
+ATOM 2094 CB ALA 218 47.111 -33.597 34.251 0.000 2.165
+ATOM 2095 C ALA 218 44.943 -32.743 33.437 0.600 1.870
+ATOM 2096 O ALA 218 44.733 -31.676 34.001 -0.550 1.550
+ATOM 2097 N VAL 219 44.596 -33.015 32.161 -0.400 1.830
+ATOM 2098 H VAL 219 44.819 -33.911 31.774 0.250 0.800
+ATOM 2099 CA VAL 219 43.846 -32.042 31.364 0.100 2.265
+ATOM 2100 CB VAL 219 43.872 -32.481 29.892 0.000 2.265
+ATOM 2101 CG1 VAL 219 42.931 -31.692 28.977 0.000 2.165
+ATOM 2102 CG2 VAL 219 45.314 -32.402 29.398 0.000 2.165
+ATOM 2103 C VAL 219 42.433 -31.774 31.862 0.600 1.870
+ATOM 2104 O VAL 219 41.905 -30.680 31.709 -0.550 1.550
+ATOM 2105 N ASP 220 41.856 -32.810 32.498 -0.400 1.830
+ATOM 2106 H ASP 220 42.330 -33.682 32.622 0.250 0.800
+ATOM 2107 CA ASP 220 40.531 -32.583 33.077 0.100 2.265
+ATOM 2108 CB ASP 220 39.808 -33.909 33.302 0.000 2.235
+ATOM 2109 CG ASP 220 39.567 -34.594 31.972 0.140 1.870
+ATOM 2110 OD1 ASP 220 38.751 -34.102 31.194 -0.570 1.660
+ATOM 2111 OD2 ASP 220 40.200 -35.613 31.719 -0.570 1.660
+ATOM 2112 C ASP 220 40.536 -31.743 34.341 0.600 1.870
+ATOM 2113 O ASP 220 39.545 -31.124 34.705 -0.550 1.550
+ATOM 2114 N TRP 221 41.725 -31.723 34.975 -0.400 1.830
+ATOM 2115 H TRP 221 42.492 -32.252 34.616 0.250 0.800
+ATOM 2116 CA TRP 221 41.907 -30.850 36.133 0.100 2.265
+ATOM 2117 CB TRP 221 42.984 -31.422 37.057 0.000 2.235
+ATOM 2118 CG TRP 221 42.621 -32.836 37.450 -0.030 2.040
+ATOM 2119 CD2 TRP 221 41.429 -33.302 38.127 0.100 2.040
+ATOM 2120 CE2 TRP 221 41.561 -34.721 38.284 -0.040 2.040
+ATOM 2121 CE3 TRP 221 40.275 -32.641 38.607 -0.030 1.990
+ATOM 2122 CD1 TRP 221 43.397 -33.987 37.230 0.060 2.100
+ATOM 2123 NE1 TRP 221 42.778 -35.095 37.717 -0.360 1.720
+ATOM 2124 HE1 TRP 221 43.130 -36.006 37.674 0.300 0.800
+ATOM 2125 CZ2 TRP 221 40.539 -35.459 38.924 0.000 1.990
+ATOM 2126 CZ3 TRP 221 39.261 -33.388 39.244 0.000 1.990
+ATOM 2127 CH2 TRP 221 39.391 -34.786 39.402 0.000 1.990
+ATOM 2128 C TRP 221 42.200 -29.403 35.776 0.600 1.870
+ATOM 2129 O TRP 221 41.803 -28.479 36.476 -0.550 1.550
+ATOM 2130 N TRP 222 42.870 -29.248 34.613 -0.400 1.830
+ATOM 2131 H TRP 222 43.198 -30.053 34.121 0.250 0.800
+ATOM 2132 CA TRP 222 42.968 -27.914 34.016 0.100 2.265
+ATOM 2133 CB TRP 222 43.946 -27.937 32.827 0.000 2.235
+ATOM 2134 CG TRP 222 44.173 -26.550 32.260 -0.030 2.040
+ATOM 2135 CD2 TRP 222 45.248 -25.628 32.549 0.100 2.040
+ATOM 2136 CE2 TRP 222 45.010 -24.440 31.781 -0.040 2.040
+ATOM 2137 CE3 TRP 222 46.383 -25.708 33.386 -0.030 1.990
+ATOM 2138 CD1 TRP 222 43.358 -25.872 31.335 0.060 2.100
+ATOM 2139 NE1 TRP 222 43.845 -24.637 31.049 -0.360 1.720
+ATOM 2140 HE1 TRP 222 43.442 -23.993 30.431 0.300 0.800
+ATOM 2141 CZ2 TRP 222 45.909 -23.353 31.862 0.000 1.990
+ATOM 2142 CZ3 TRP 222 47.274 -24.614 33.454 0.000 1.990
+ATOM 2143 CH2 TRP 222 47.040 -23.443 32.701 0.000 1.990
+ATOM 2144 C TRP 222 41.600 -27.378 33.613 0.600 1.870
+ATOM 2145 O TRP 222 41.254 -26.235 33.882 -0.550 1.550
+ATOM 2146 N ALA 223 40.827 -28.296 32.990 -0.400 1.830
+ATOM 2147 H ALA 223 41.192 -29.214 32.841 0.250 0.800
+ATOM 2148 CA ALA 223 39.459 -27.987 32.569 0.100 2.265
+ATOM 2149 CB ALA 223 38.871 -29.156 31.773 0.000 2.165
+ATOM 2150 C ALA 223 38.511 -27.635 33.703 0.600 1.870
+ATOM 2151 O ALA 223 37.573 -26.864 33.537 -0.550 1.550
+ATOM 2152 N LEU 224 38.828 -28.219 34.878 -0.400 1.830
+ATOM 2153 H LEU 224 39.603 -28.852 34.921 0.250 0.800
+ATOM 2154 CA LEU 224 38.083 -27.855 36.081 0.100 2.265
+ATOM 2155 CB LEU 224 38.260 -28.933 37.158 0.000 2.235
+ATOM 2156 CG LEU 224 37.442 -28.718 38.440 0.000 2.265
+ATOM 2157 CD1 LEU 224 35.946 -28.519 38.176 0.000 2.165
+ATOM 2158 CD2 LEU 224 37.702 -29.830 39.454 0.000 2.165
+ATOM 2159 C LEU 224 38.407 -26.465 36.607 0.600 1.870
+ATOM 2160 O LEU 224 37.526 -25.731 37.032 -0.550 1.550
+ATOM 2161 N GLY 225 39.709 -26.120 36.533 -0.400 1.830
+ATOM 2162 H GLY 225 40.381 -26.762 36.161 0.250 0.800
+ATOM 2163 CA GLY 225 40.112 -24.789 36.998 0.100 2.235
+ATOM 2164 C GLY 225 39.475 -23.630 36.250 0.600 1.870
+ATOM 2165 O GLY 225 38.849 -22.750 36.829 -0.550 1.550
+ATOM 2166 N VAL 226 39.641 -23.708 34.916 -0.400 1.830
+ATOM 2167 H VAL 226 40.217 -24.443 34.556 0.250 0.800
+ATOM 2168 CA VAL 226 38.984 -22.747 34.024 0.100 2.265
+ATOM 2169 CB VAL 226 39.542 -22.921 32.588 0.000 2.265
+ATOM 2170 CG1 VAL 226 39.426 -24.356 32.091 0.000 2.165
+ATOM 2171 CG2 VAL 226 38.972 -21.937 31.564 0.000 2.165
+ATOM 2172 C VAL 226 37.454 -22.734 34.099 0.600 1.870
+ATOM 2173 O VAL 226 36.822 -21.715 33.849 -0.550 1.550
+ATOM 2174 N LEU 227 36.896 -23.894 34.517 -0.400 1.830
+ATOM 2175 H LEU 227 37.471 -24.701 34.660 0.250 0.800
+ATOM 2176 CA LEU 227 35.458 -23.957 34.800 0.100 2.265
+ATOM 2177 CB LEU 227 34.995 -25.414 34.883 0.000 2.235
+ATOM 2178 CG LEU 227 33.472 -25.580 34.897 0.000 2.265
+ATOM 2179 CD1 LEU 227 32.857 -25.361 33.514 0.000 2.165
+ATOM 2180 CD2 LEU 227 33.043 -26.907 35.522 0.000 2.165
+ATOM 2181 C LEU 227 35.000 -23.210 36.047 0.600 1.870
+ATOM 2182 O LEU 227 33.944 -22.589 36.059 -0.550 1.550
+ATOM 2183 N ILE 228 35.831 -23.302 37.108 -0.400 1.830
+ATOM 2184 H ILE 228 36.710 -23.777 37.031 0.250 0.800
+ATOM 2185 CA ILE 228 35.428 -22.651 38.359 0.100 2.265
+ATOM 2186 CB ILE 228 36.197 -23.225 39.566 0.000 2.265
+ATOM 2187 CG2 ILE 228 35.645 -22.665 40.882 0.000 2.165
+ATOM 2188 CG1 ILE 228 36.108 -24.751 39.605 0.000 2.235
+ATOM 2189 CD1 ILE 228 37.024 -25.376 40.660 0.000 2.165
+ATOM 2190 C ILE 228 35.533 -21.133 38.296 0.600 1.870
+ATOM 2191 O ILE 228 34.699 -20.402 38.816 -0.550 1.550
+ATOM 2192 N TYR 229 36.583 -20.694 37.572 -0.400 1.830
+ATOM 2193 H TYR 229 37.230 -21.355 37.193 0.250 0.800
+ATOM 2194 CA TYR 229 36.702 -19.267 37.268 0.100 2.265
+ATOM 2195 CB TYR 229 38.072 -19.022 36.620 0.000 2.235
+ATOM 2196 CG TYR 229 38.440 -17.558 36.478 0.000 2.040
+ATOM 2197 CD1 TYR 229 37.700 -16.738 35.606 0.000 1.990
+ATOM 2198 CE1 TYR 229 38.078 -15.404 35.420 0.000 1.990
+ATOM 2199 CD2 TYR 229 39.550 -17.057 37.191 0.000 1.990
+ATOM 2200 CE2 TYR 229 39.937 -15.719 37.002 0.000 1.990
+ATOM 2201 CZ TYR 229 39.197 -14.910 36.113 0.250 2.040
+ATOM 2202 OH TYR 229 39.572 -13.597 35.911 -0.650 1.550
+ATOM 2203 HH TYR 229 40.367 -13.417 36.393 0.400 0.760
+ATOM 2204 C TYR 229 35.545 -18.768 36.409 0.600 1.870
+ATOM 2205 O TYR 229 34.959 -17.722 36.663 -0.550 1.550
+ATOM 2206 N GLU 230 35.218 -19.608 35.401 -0.400 1.830
+ATOM 2207 H GLU 230 35.777 -20.422 35.243 0.250 0.800
+ATOM 2208 CA GLU 230 34.056 -19.335 34.550 0.100 2.265
+ATOM 2209 CB GLU 230 33.871 -20.462 33.528 0.000 2.235
+ATOM 2210 CG GLU 230 32.689 -20.324 32.556 0.000 2.235
+ATOM 2211 CD GLU 230 32.895 -19.168 31.601 0.140 1.870
+ATOM 2212 OE1 GLU 230 33.542 -19.364 30.573 -0.570 1.660
+ATOM 2213 OE2 GLU 230 32.397 -18.085 31.884 -0.570 1.660
+ATOM 2214 C GLU 230 32.759 -19.121 35.305 0.600 1.870
+ATOM 2215 O GLU 230 31.992 -18.210 35.024 -0.550 1.550
+ATOM 2216 N MET 231 32.558 -20.003 36.298 -0.400 1.830
+ATOM 2217 H MET 231 33.249 -20.695 36.508 0.250 0.800
+ATOM 2218 CA MET 231 31.330 -19.877 37.079 0.100 2.265
+ATOM 2219 CB MET 231 31.056 -21.162 37.856 0.000 2.235
+ATOM 2220 CG MET 231 30.729 -22.334 36.930 0.060 2.235
+ATOM 2221 SD MET 231 30.268 -23.828 37.819 -0.120 1.970
+ATOM 2222 CE MET 231 31.847 -24.159 38.615 0.060 2.165
+ATOM 2223 C MET 231 31.283 -18.676 38.000 0.600 1.870
+ATOM 2224 O MET 231 30.304 -17.945 38.033 -0.550 1.550
+ATOM 2225 N ALA 232 32.390 -18.507 38.746 -0.400 1.830
+ATOM 2226 H ALA 232 33.192 -19.081 38.579 0.250 0.800
+ATOM 2227 CA ALA 232 32.379 -17.499 39.807 0.100 2.265
+ATOM 2228 CB ALA 232 33.442 -17.823 40.859 0.000 2.165
+ATOM 2229 C ALA 232 32.545 -16.055 39.360 0.600 1.870
+ATOM 2230 O ALA 232 32.163 -15.120 40.055 -0.550 1.550
+ATOM 2231 N ALA 233 33.135 -15.918 38.158 -0.400 1.830
+ATOM 2232 H ALA 233 33.397 -16.721 37.622 0.250 0.800
+ATOM 2233 CA ALA 233 33.352 -14.569 37.642 0.100 2.265
+ATOM 2234 CB ALA 233 34.817 -14.382 37.244 0.000 2.165
+ATOM 2235 C ALA 233 32.470 -14.203 36.461 0.600 1.870
+ATOM 2236 O ALA 233 32.189 -13.036 36.210 -0.550 1.550
+ATOM 2237 N GLY 234 32.044 -15.265 35.749 -0.400 1.830
+ATOM 2238 H GLY 234 32.338 -16.191 35.986 0.250 0.800
+ATOM 2239 CA GLY 234 31.220 -15.027 34.564 0.100 2.235
+ATOM 2240 C GLY 234 31.988 -14.949 33.254 0.600 1.870
+ATOM 2241 O GLY 234 31.427 -14.646 32.207 -0.550 1.550
+ATOM 2242 N TYR 235 33.301 -15.235 33.367 -0.400 1.830
+ATOM 2243 H TYR 235 33.692 -15.453 34.260 0.250 0.800
+ATOM 2244 CA TYR 235 34.171 -15.203 32.193 0.100 2.265
+ATOM 2245 CB TYR 235 34.586 -13.746 31.863 0.000 2.235
+ATOM 2246 CG TYR 235 35.361 -13.060 32.971 0.000 2.040
+ATOM 2247 CD1 TYR 235 34.666 -12.317 33.950 0.000 1.990
+ATOM 2248 CE1 TYR 235 35.394 -11.665 34.960 0.000 1.990
+ATOM 2249 CD2 TYR 235 36.767 -13.162 32.977 0.000 1.990
+ATOM 2250 CE2 TYR 235 37.494 -12.508 33.983 0.000 1.990
+ATOM 2251 CZ TYR 235 36.800 -11.780 34.969 0.250 2.040
+ATOM 2252 OH TYR 235 37.522 -11.170 35.976 -0.650 1.550
+ATOM 2253 HH TYR 235 38.325 -11.659 36.118 0.400 0.760
+ATOM 2254 C TYR 235 35.362 -16.125 32.394 0.600 1.870
+ATOM 2255 O TYR 235 35.793 -16.333 33.520 -0.550 1.550
+ATOM 2256 N PRO 236 35.886 -16.686 31.273 -0.250 1.830
+ATOM 2257 CD PRO 236 35.355 -16.597 29.912 0.100 2.235
+ATOM 2258 CA PRO 236 37.107 -17.503 31.366 0.100 2.265
+ATOM 2259 CB PRO 236 37.101 -18.217 30.004 0.000 2.235
+ATOM 2260 CG PRO 236 36.427 -17.238 29.043 0.000 2.235
+ATOM 2261 C PRO 236 38.347 -16.640 31.602 0.600 1.870
+ATOM 2262 O PRO 236 38.393 -15.484 31.197 -0.550 1.550
+ATOM 2263 N PRO 237 39.366 -17.242 32.280 -0.250 1.830
+ATOM 2264 CD PRO 237 39.367 -18.580 32.864 0.100 2.235
+ATOM 2265 CA PRO 237 40.637 -16.529 32.494 0.100 2.265
+ATOM 2266 CB PRO 237 41.501 -17.545 33.248 0.000 2.235
+ATOM 2267 CG PRO 237 40.544 -18.580 33.831 0.000 2.235
+ATOM 2268 C PRO 237 41.320 -16.100 31.205 0.600 1.870
+ATOM 2269 O PRO 237 41.811 -14.987 31.060 -0.550 1.550
+ATOM 2270 N PHE 238 41.331 -17.079 30.282 -0.400 1.830
+ATOM 2271 H PHE 238 40.842 -17.932 30.452 0.250 0.800
+ATOM 2272 CA PHE 238 42.071 -16.903 29.041 0.100 2.265
+ATOM 2273 CB PHE 238 42.862 -18.176 28.735 0.000 2.235
+ATOM 2274 CG PHE 238 43.747 -18.543 29.910 0.000 2.040
+ATOM 2275 CD1 PHE 238 43.487 -19.744 30.606 0.000 1.990
+ATOM 2276 CD2 PHE 238 44.807 -17.691 30.297 0.000 1.990
+ATOM 2277 CE1 PHE 238 44.288 -20.095 31.710 0.000 1.990
+ATOM 2278 CE2 PHE 238 45.609 -18.040 31.401 0.000 1.990
+ATOM 2279 CZ PHE 238 45.339 -19.237 32.097 0.000 1.990
+ATOM 2280 C PHE 238 41.185 -16.503 27.883 0.600 1.870
+ATOM 2281 O PHE 238 40.721 -17.320 27.095 -0.550 1.550
+ATOM 2282 N PHE 239 40.972 -15.177 27.835 -0.400 1.830
+ATOM 2283 H PHE 239 41.407 -14.573 28.505 0.250 0.800
+ATOM 2284 CA PHE 239 40.060 -14.662 26.822 0.100 2.265
+ATOM 2285 CB PHE 239 38.834 -14.051 27.513 0.000 2.235
+ATOM 2286 CG PHE 239 37.745 -13.743 26.509 0.000 2.040
+ATOM 2287 CD1 PHE 239 37.482 -12.398 26.168 0.000 1.990
+ATOM 2288 CD2 PHE 239 37.018 -14.803 25.923 0.000 1.990
+ATOM 2289 CE1 PHE 239 36.487 -12.108 25.213 0.000 1.990
+ATOM 2290 CE2 PHE 239 36.023 -14.514 24.968 0.000 1.990
+ATOM 2291 CZ PHE 239 35.773 -13.170 24.619 0.000 1.990
+ATOM 2292 C PHE 239 40.707 -13.690 25.850 0.600 1.870
+ATOM 2293 O PHE 239 41.442 -12.782 26.220 -0.550 1.550
+ATOM 2294 N ALA 240 40.364 -13.945 24.572 -0.400 1.830
+ATOM 2295 H ALA 240 39.811 -14.755 24.379 0.250 0.800
+ATOM 2296 CA ALA 240 40.769 -13.070 23.473 0.100 2.265
+ATOM 2297 CB ALA 240 42.205 -13.373 23.035 0.000 2.165
+ATOM 2298 C ALA 240 39.840 -13.253 22.288 0.600 1.870
+ATOM 2299 O ALA 240 38.977 -14.124 22.289 -0.550 1.550
+ATOM 2300 N ASP 241 40.058 -12.385 21.278 -0.400 1.830
+ATOM 2301 H ASP 241 40.793 -11.709 21.342 0.250 0.800
+ATOM 2302 CA ASP 241 39.228 -12.446 20.072 0.100 2.265
+ATOM 2303 CB ASP 241 39.428 -11.151 19.269 0.000 2.235
+ATOM 2304 CG ASP 241 38.449 -11.052 18.114 0.140 1.870
+ATOM 2305 OD1 ASP 241 38.833 -11.371 16.992 -0.570 1.660
+ATOM 2306 OD2 ASP 241 37.310 -10.650 18.345 -0.570 1.660
+ATOM 2307 C ASP 241 39.492 -13.685 19.225 0.600 1.870
+ATOM 2308 O ASP 241 38.607 -14.485 18.942 -0.550 1.550
+ATOM 2309 N GLN 242 40.778 -13.803 18.847 -0.400 1.830
+ATOM 2310 H GLN 242 41.462 -13.133 19.134 0.250 0.800
+ATOM 2311 CA GLN 242 41.171 -14.974 18.070 0.100 2.265
+ATOM 2312 CB GLN 242 42.016 -14.536 16.865 0.000 2.235
+ATOM 2313 CG GLN 242 41.214 -13.766 15.808 0.000 2.235
+ATOM 2314 CD GLN 242 40.095 -14.642 15.274 0.550 1.870
+ATOM 2315 OE1 GLN 242 38.920 -14.456 15.567 -0.550 1.550
+ATOM 2316 NE2 GLN 242 40.522 -15.630 14.471 -0.600 1.830
+ATOM 2317 HE21 GLN 242 41.491 -15.734 14.246 0.300 0.800
+ATOM 2318 HE22 GLN 242 39.862 -16.278 14.093 0.300 0.800
+ATOM 2319 C GLN 242 41.873 -16.018 18.916 0.600 1.870
+ATOM 2320 O GLN 242 42.580 -15.699 19.868 -0.550 1.550
+ATOM 2321 N PRO 243 41.646 -17.306 18.537 -0.250 1.830
+ATOM 2322 CD PRO 243 40.824 -17.780 17.424 0.100 2.235
+ATOM 2323 CA PRO 243 42.221 -18.418 19.304 0.100 2.265
+ATOM 2324 CB PRO 243 41.655 -19.656 18.598 0.000 2.235
+ATOM 2325 CG PRO 243 41.322 -19.195 17.181 0.000 2.235
+ATOM 2326 C PRO 243 43.738 -18.424 19.432 0.600 1.870
+ATOM 2327 O PRO 243 44.276 -18.997 20.369 -0.550 1.550
+ATOM 2328 N ILE 244 44.409 -17.748 18.474 -0.400 1.830
+ATOM 2329 H ILE 244 43.918 -17.262 17.751 0.250 0.800
+ATOM 2330 CA ILE 244 45.869 -17.672 18.561 0.100 2.265
+ATOM 2331 CB ILE 244 46.449 -17.257 17.193 0.000 2.265
+ATOM 2332 CG2 ILE 244 45.961 -15.864 16.770 0.000 2.165
+ATOM 2333 CG1 ILE 244 47.979 -17.335 17.137 0.000 2.235
+ATOM 2334 CD1 ILE 244 48.519 -18.745 17.396 0.000 2.165
+ATOM 2335 C ILE 244 46.398 -16.841 19.729 0.600 1.870
+ATOM 2336 O ILE 244 47.402 -17.173 20.349 -0.550 1.550
+ATOM 2337 N GLN 245 45.637 -15.773 20.044 -0.400 1.830
+ATOM 2338 H GLN 245 44.814 -15.550 19.518 0.250 0.800
+ATOM 2339 CA GLN 245 45.997 -15.031 21.249 0.100 2.265
+ATOM 2340 CB GLN 245 45.472 -13.589 21.223 0.000 2.235
+ATOM 2341 CG GLN 245 46.092 -12.646 20.180 0.000 2.235
+ATOM 2342 CD GLN 245 45.523 -12.887 18.795 0.550 1.870
+ATOM 2343 OE1 GLN 245 44.468 -13.484 18.620 -0.550 1.550
+ATOM 2344 NE2 GLN 245 46.280 -12.376 17.809 -0.600 1.830
+ATOM 2345 HE21 GLN 245 47.129 -11.891 18.023 0.300 0.800
+ATOM 2346 HE22 GLN 245 46.007 -12.468 16.851 0.300 0.800
+ATOM 2347 C GLN 245 45.567 -15.722 22.533 0.600 1.870
+ATOM 2348 O GLN 245 46.178 -15.546 23.579 -0.550 1.550
+ATOM 2349 N ILE 246 44.504 -16.548 22.405 -0.400 1.830
+ATOM 2350 H ILE 246 44.039 -16.631 21.522 0.250 0.800
+ATOM 2351 CA ILE 246 44.103 -17.371 23.553 0.100 2.265
+ATOM 2352 CB ILE 246 42.762 -18.079 23.283 0.000 2.265
+ATOM 2353 CG2 ILE 246 42.324 -18.924 24.487 0.000 2.165
+ATOM 2354 CG1 ILE 246 41.680 -17.052 22.949 0.000 2.235
+ATOM 2355 CD1 ILE 246 40.337 -17.671 22.561 0.000 2.165
+ATOM 2356 C ILE 246 45.175 -18.366 23.979 0.600 1.870
+ATOM 2357 O ILE 246 45.499 -18.484 25.155 -0.550 1.550
+ATOM 2358 N TYR 247 45.745 -19.042 22.956 -0.400 1.830
+ATOM 2359 H TYR 247 45.426 -18.886 22.021 0.250 0.800
+ATOM 2360 CA TYR 247 46.833 -19.993 23.213 0.100 2.265
+ATOM 2361 CB TYR 247 47.361 -20.620 21.915 0.000 2.235
+ATOM 2362 CG TYR 247 46.292 -21.297 21.083 0.000 2.040
+ATOM 2363 CD1 TYR 247 45.257 -22.038 21.697 0.000 1.990
+ATOM 2364 CE1 TYR 247 44.282 -22.645 20.889 0.000 1.990
+ATOM 2365 CD2 TYR 247 46.380 -21.167 19.683 0.000 1.990
+ATOM 2366 CE2 TYR 247 45.406 -21.774 18.875 0.000 1.990
+ATOM 2367 CZ TYR 247 44.370 -22.505 19.488 0.250 2.040
+ATOM 2368 OH TYR 247 43.417 -23.102 18.686 -0.650 1.550
+ATOM 2369 HH TYR 247 42.809 -23.600 19.217 0.400 0.760
+ATOM 2370 C TYR 247 48.014 -19.391 23.950 0.600 1.870
+ATOM 2371 O TYR 247 48.587 -19.987 24.854 -0.550 1.550
+ATOM 2372 N GLU 248 48.324 -18.155 23.510 -0.400 1.830
+ATOM 2373 H GLU 248 47.783 -17.763 22.764 0.250 0.800
+ATOM 2374 CA GLU 248 49.451 -17.411 24.066 0.100 2.265
+ATOM 2375 CB GLU 248 49.611 -16.114 23.271 0.000 2.235
+ATOM 2376 CG GLU 248 50.947 -15.393 23.471 0.000 2.235
+ATOM 2377 CD GLU 248 50.991 -14.152 22.599 0.140 1.870
+ATOM 2378 OE1 GLU 248 51.049 -14.288 21.377 -0.570 1.660
+ATOM 2379 OE2 GLU 248 50.971 -13.051 23.146 -0.570 1.660
+ATOM 2380 C GLU 248 49.380 -17.154 25.566 0.600 1.870
+ATOM 2381 O GLU 248 50.364 -17.265 26.286 -0.550 1.550
+ATOM 2382 N LYS 249 48.149 -16.830 26.003 -0.400 1.830
+ATOM 2383 H LYS 249 47.377 -16.825 25.366 0.250 0.800
+ATOM 2384 CA LYS 249 47.984 -16.581 27.434 0.100 2.265
+ATOM 2385 CB LYS 249 46.909 -15.515 27.673 0.000 2.235
+ATOM 2386 CG LYS 249 45.553 -15.826 27.032 0.000 2.235
+ATOM 2387 CD LYS 249 44.549 -14.677 27.158 0.000 2.235
+ATOM 2388 CE LYS 249 45.060 -13.352 26.582 0.250 2.235
+ATOM 2389 NZ LYS 249 45.305 -13.473 25.137 -0.300 1.650
+ATOM 2390 HZ1 LYS 249 44.400 -13.586 24.638 0.350 0.600
+ATOM 2391 HZ2 LYS 249 45.905 -14.303 24.950 0.350 0.600
+ATOM 2392 HZ3 LYS 249 45.790 -12.621 24.791 0.350 0.600
+ATOM 2393 C LYS 249 47.803 -17.806 28.318 0.600 1.870
+ATOM 2394 O LYS 249 48.041 -17.755 29.518 -0.550 1.550
+ATOM 2395 N ILE 250 47.411 -18.924 27.668 -0.400 1.830
+ATOM 2396 H ILE 250 47.227 -18.911 26.685 0.250 0.800
+ATOM 2397 CA ILE 250 47.348 -20.180 28.422 0.100 2.265
+ATOM 2398 CB ILE 250 46.513 -21.235 27.674 0.000 2.265
+ATOM 2399 CG2 ILE 250 46.380 -22.514 28.506 0.000 2.165
+ATOM 2400 CG1 ILE 250 45.119 -20.712 27.333 0.000 2.235
+ATOM 2401 CD1 ILE 250 44.258 -21.713 26.560 0.000 2.165
+ATOM 2402 C ILE 250 48.722 -20.739 28.771 0.600 1.870
+ATOM 2403 O ILE 250 48.995 -21.114 29.906 -0.550 1.550
+ATOM 2404 N VAL 251 49.584 -20.759 27.735 -0.400 1.830
+ATOM 2405 H VAL 251 49.291 -20.416 26.842 0.250 0.800
+ATOM 2406 CA VAL 251 50.943 -21.257 27.965 0.100 2.265
+ATOM 2407 CB VAL 251 51.624 -21.600 26.624 0.000 2.265
+ATOM 2408 CG1 VAL 251 51.789 -20.373 25.725 0.000 2.165
+ATOM 2409 CG2 VAL 251 52.943 -22.355 26.818 0.000 2.165
+ATOM 2410 C VAL 251 51.806 -20.360 28.854 0.600 1.870
+ATOM 2411 O VAL 251 52.700 -20.816 29.558 -0.550 1.550
+ATOM 2412 N SER 252 51.459 -19.057 28.830 -0.400 1.830
+ATOM 2413 H SER 252 50.724 -18.736 28.230 0.250 0.800
+ATOM 2414 CA SER 252 52.104 -18.152 29.783 0.100 2.265
+ATOM 2415 CB SER 252 52.004 -16.705 29.291 0.250 2.235
+ATOM 2416 OG SER 252 50.628 -16.312 29.213 -0.650 1.550
+ATOM 2417 HG SER 252 50.252 -16.458 30.072 0.400 0.760
+ATOM 2418 C SER 252 51.569 -18.265 31.203 0.600 1.870
+ATOM 2419 O SER 252 52.268 -18.028 32.181 -0.550 1.550
+ATOM 2420 N GLY 253 50.273 -18.632 31.257 -0.400 1.830
+ATOM 2421 H GLY 253 49.758 -18.760 30.409 0.250 0.800
+ATOM 2422 CA GLY 253 49.611 -18.738 32.555 0.100 2.235
+ATOM 2423 C GLY 253 49.259 -17.394 33.153 0.600 1.870
+ATOM 2424 O GLY 253 49.620 -17.073 34.278 -0.550 1.550
+ATOM 2425 N LYS 254 48.541 -16.607 32.331 -0.400 1.830
+ATOM 2426 H LYS 254 48.219 -16.948 31.446 0.250 0.800
+ATOM 2427 CA LYS 254 48.179 -15.286 32.835 0.100 2.265
+ATOM 2428 CB LYS 254 48.331 -14.240 31.730 0.000 2.235
+ATOM 2429 CG LYS 254 49.090 -12.986 32.187 0.000 2.235
+ATOM 2430 CD LYS 254 48.345 -12.116 33.205 0.000 2.235
+ATOM 2431 CE LYS 254 49.140 -10.865 33.591 0.250 2.235
+ATOM 2432 NZ LYS 254 48.316 -9.976 34.426 -0.300 1.650
+ATOM 2433 HZ1 LYS 254 48.196 -10.377 35.378 0.350 0.600
+ATOM 2434 HZ2 LYS 254 47.384 -9.857 33.980 0.350 0.600
+ATOM 2435 HZ3 LYS 254 48.780 -9.048 34.502 0.350 0.600
+ATOM 2436 C LYS 254 46.813 -15.263 33.499 0.600 1.870
+ATOM 2437 O LYS 254 45.799 -14.892 32.919 -0.550 1.550
+ATOM 2438 N VAL 255 46.865 -15.703 34.771 -0.400 1.830
+ATOM 2439 H VAL 255 47.744 -15.968 35.167 0.250 0.800
+ATOM 2440 CA VAL 255 45.644 -15.785 35.566 0.100 2.265
+ATOM 2441 CB VAL 255 45.577 -17.105 36.351 0.000 2.265
+ATOM 2442 CG1 VAL 255 44.151 -17.367 36.850 0.000 2.165
+ATOM 2443 CG2 VAL 255 46.119 -18.293 35.550 0.000 2.165
+ATOM 2444 C VAL 255 45.478 -14.604 36.509 0.600 1.870
+ATOM 2445 O VAL 255 45.897 -14.619 37.662 -0.550 1.550
+ATOM 2446 N ARG 256 44.810 -13.577 35.954 -0.400 1.830
+ATOM 2447 H ARG 256 44.525 -13.628 34.997 0.250 0.800
+ATOM 2448 CA ARG 256 44.359 -12.485 36.815 0.100 2.265
+ATOM 2449 CB ARG 256 44.023 -11.271 35.941 0.000 2.235
+ATOM 2450 CG ARG 256 43.320 -10.124 36.669 0.000 2.235
+ATOM 2451 CD ARG 256 42.781 -9.072 35.700 0.100 2.235
+ATOM 2452 NE ARG 256 41.772 -8.249 36.364 -0.400 1.830
+ATOM 2453 HE ARG 256 42.058 -7.551 37.021 0.300 0.800
+ATOM 2454 CZ ARG 256 40.457 -8.498 36.164 0.500 1.870
+ATOM 2455 NH1 ARG 256 40.045 -9.397 35.268 -0.450 1.830
+ATOM 2456 HH11 ARG 256 40.702 -9.889 34.699 0.350 0.600
+ATOM 2457 HH12 ARG 256 39.067 -9.583 35.161 0.350 0.600
+ATOM 2458 NH2 ARG 256 39.553 -7.837 36.879 -0.450 1.830
+ATOM 2459 HH21 ARG 256 39.843 -7.173 37.568 0.350 0.600
+ATOM 2460 HH22 ARG 256 38.577 -8.005 36.732 0.350 0.600
+ATOM 2461 C ARG 256 43.162 -12.909 37.651 0.600 1.870
+ATOM 2462 O ARG 256 42.141 -13.341 37.133 -0.550 1.550
+ATOM 2463 N PHE 257 43.337 -12.752 38.975 -0.400 1.830
+ATOM 2464 H PHE 257 44.197 -12.400 39.346 0.250 0.800
+ATOM 2465 CA PHE 257 42.180 -12.993 39.834 0.100 2.265
+ATOM 2466 CB PHE 257 42.578 -13.682 41.139 0.000 2.235
+ATOM 2467 CG PHE 257 43.270 -15.001 40.904 0.000 2.040
+ATOM 2468 CD1 PHE 257 44.669 -15.083 41.076 0.000 1.990
+ATOM 2469 CD2 PHE 257 42.507 -16.132 40.542 0.000 1.990
+ATOM 2470 CE1 PHE 257 45.317 -16.321 40.901 0.000 1.990
+ATOM 2471 CE2 PHE 257 43.155 -17.368 40.367 0.000 1.990
+ATOM 2472 CZ PHE 257 44.550 -17.454 40.556 0.000 1.990
+ATOM 2473 C PHE 257 41.457 -11.704 40.174 0.600 1.870
+ATOM 2474 O PHE 257 42.038 -10.773 40.721 -0.550 1.550
+ATOM 2475 N PRO 258 40.141 -11.687 39.840 -0.250 1.830
+ATOM 2476 CD PRO 258 39.391 -12.735 39.156 0.100 2.235
+ATOM 2477 CA PRO 258 39.307 -10.532 40.188 0.100 2.265
+ATOM 2478 CB PRO 258 38.012 -10.819 39.424 0.000 2.235
+ATOM 2479 CG PRO 258 37.933 -12.341 39.347 0.000 2.235
+ATOM 2480 C PRO 258 39.108 -10.391 41.688 0.600 1.870
+ATOM 2481 O PRO 258 39.309 -11.316 42.467 -0.550 1.550
+ATOM 2482 N SER 259 38.725 -9.151 42.044 -0.400 1.830
+ATOM 2483 H SER 259 38.545 -8.475 41.329 0.250 0.800
+ATOM 2484 CA SER 259 38.715 -8.762 43.457 0.100 2.265
+ATOM 2485 CB SER 259 38.536 -7.248 43.576 0.250 2.235
+ATOM 2486 OG SER 259 39.527 -6.588 42.783 -0.650 1.550
+ATOM 2487 HG SER 259 39.516 -5.676 43.041 0.400 0.760
+ATOM 2488 C SER 259 37.736 -9.472 44.380 0.600 1.870
+ATOM 2489 O SER 259 37.944 -9.539 45.585 -0.550 1.550
+ATOM 2490 N HSD 260 36.659 -9.999 43.764 -0.400 1.830
+ATOM 2491 H HSD 260 36.569 -9.953 42.770 0.250 0.800
+ATOM 2492 CA HSD 260 35.644 -10.669 44.581 0.100 2.265
+ATOM 2493 CB HSD 260 34.255 -10.492 43.955 0.000 2.235
+ATOM 2494 CG HSD 260 34.172 -11.164 42.600 0.100 2.040
+ATOM 2495 ND1 HSD 260 34.736 -10.672 41.483 -0.400 1.720
+ATOM 2496 CE1 HSD 260 34.433 -11.539 40.464 0.300 2.100
+ATOM 2497 CD2 HSD 260 33.510 -12.355 42.280 0.100 2.100
+ATOM 2498 NE2 HSD 260 33.681 -12.574 40.952 -0.400 1.720
+ATOM 2499 HE2 HSD 260 33.329 -13.332 40.439 0.300 0.800
+ATOM 2500 C HSD 260 35.910 -12.125 44.946 0.600 1.870
+ATOM 2501 O HSD 260 35.133 -12.759 45.649 -0.550 1.550
+ATOM 2502 N PHE 261 37.054 -12.623 44.439 -0.400 1.830
+ATOM 2503 H PHE 261 37.655 -12.054 43.880 0.250 0.800
+ATOM 2504 CA PHE 261 37.462 -13.978 44.805 0.100 2.265
+ATOM 2505 CB PHE 261 38.467 -14.535 43.783 0.000 2.235
+ATOM 2506 CG PHE 261 37.855 -14.984 42.466 0.000 2.040
+ATOM 2507 CD1 PHE 261 36.501 -14.733 42.140 0.000 1.990
+ATOM 2508 CD2 PHE 261 38.693 -15.678 41.567 0.000 1.990
+ATOM 2509 CE1 PHE 261 35.982 -15.192 40.914 0.000 1.990
+ATOM 2510 CE2 PHE 261 38.177 -16.140 40.340 0.000 1.990
+ATOM 2511 CZ PHE 261 36.823 -15.899 40.029 0.000 1.990
+ATOM 2512 C PHE 261 38.082 -14.036 46.187 0.600 1.870
+ATOM 2513 O PHE 261 38.894 -13.200 46.566 -0.550 1.550
+ATOM 2514 N SER 262 37.672 -15.095 46.915 -0.400 1.830
+ATOM 2515 H SER 262 36.973 -15.709 46.549 0.250 0.800
+ATOM 2516 CA SER 262 38.337 -15.363 48.192 0.100 2.265
+ATOM 2517 CB SER 262 37.542 -16.377 49.023 0.250 2.235
+ATOM 2518 OG SER 262 37.470 -17.625 48.329 -0.650 1.550
+ATOM 2519 HG SER 262 36.773 -17.532 47.691 0.400 0.760
+ATOM 2520 C SER 262 39.765 -15.842 48.001 0.600 1.870
+ATOM 2521 O SER 262 40.171 -16.184 46.898 -0.550 1.550
+ATOM 2522 N SER 263 40.499 -15.860 49.131 -0.400 1.830
+ATOM 2523 H SER 263 40.096 -15.572 50.000 0.250 0.800
+ATOM 2524 CA SER 263 41.866 -16.383 49.078 0.100 2.265
+ATOM 2525 CB SER 263 42.638 -15.965 50.325 0.250 2.235
+ATOM 2526 OG SER 263 42.594 -14.541 50.449 -0.650 1.550
+ATOM 2527 HG SER 263 42.937 -14.184 49.641 0.400 0.760
+ATOM 2528 C SER 263 41.958 -17.885 48.882 0.600 1.870
+ATOM 2529 O SER 263 42.914 -18.410 48.326 -0.550 1.550
+ATOM 2530 N ASP 264 40.881 -18.541 49.350 -0.400 1.830
+ATOM 2531 H ASP 264 40.156 -18.033 49.815 0.250 0.800
+ATOM 2532 CA ASP 264 40.746 -19.990 49.206 0.100 2.265
+ATOM 2533 CB ASP 264 39.610 -20.490 50.107 0.000 2.235
+ATOM 2534 CG ASP 264 39.949 -20.366 51.585 0.140 1.870
+ATOM 2535 OD1 ASP 264 40.386 -19.301 52.023 -0.570 1.660
+ATOM 2536 OD2 ASP 264 39.762 -21.343 52.302 -0.570 1.660
+ATOM 2537 C ASP 264 40.510 -20.412 47.768 0.600 1.870
+ATOM 2538 O ASP 264 41.109 -21.351 47.257 -0.550 1.550
+ATOM 2539 N LEU 265 39.622 -19.623 47.128 -0.400 1.830
+ATOM 2540 H LEU 265 39.165 -18.884 47.624 0.250 0.800
+ATOM 2541 CA LEU 265 39.387 -19.830 45.701 0.100 2.265
+ATOM 2542 CB LEU 265 38.136 -19.067 45.258 0.000 2.235
+ATOM 2543 CG LEU 265 37.678 -19.412 43.838 0.000 2.265
+ATOM 2544 CD1 LEU 265 37.455 -20.913 43.654 0.000 2.165
+ATOM 2545 CD2 LEU 265 36.460 -18.594 43.415 0.000 2.165
+ATOM 2546 C LEU 265 40.583 -19.483 44.829 0.600 1.870
+ATOM 2547 O LEU 265 40.915 -20.197 43.892 -0.550 1.550
+ATOM 2548 N LYS 266 41.240 -18.367 45.214 -0.400 1.830
+ATOM 2549 H LYS 266 40.880 -17.829 45.977 0.250 0.800
+ATOM 2550 CA LYS 266 42.482 -17.970 44.541 0.100 2.265
+ATOM 2551 CB LYS 266 43.089 -16.729 45.200 0.000 2.235
+ATOM 2552 CG LYS 266 42.485 -15.376 44.812 0.000 2.235
+ATOM 2553 CD LYS 266 43.041 -14.263 45.710 0.000 2.235
+ATOM 2554 CE LYS 266 42.594 -12.837 45.358 0.250 2.235
+ATOM 2555 NZ LYS 266 43.280 -12.350 44.149 -0.300 1.650
+ATOM 2556 HZ1 LYS 266 42.965 -12.911 43.335 0.350 0.600
+ATOM 2557 HZ2 LYS 266 44.310 -12.446 44.261 0.350 0.600
+ATOM 2558 HZ3 LYS 266 43.047 -11.348 43.984 0.350 0.600
+ATOM 2559 C LYS 266 43.533 -19.064 44.510 0.600 1.870
+ATOM 2560 O LYS 266 44.147 -19.326 43.485 -0.550 1.550
+ATOM 2561 N ASP 267 43.691 -19.697 45.692 -0.400 1.830
+ATOM 2562 H ASP 267 43.109 -19.465 46.473 0.250 0.800
+ATOM 2563 CA ASP 267 44.711 -20.735 45.829 0.100 2.265
+ATOM 2564 CB ASP 267 44.931 -21.035 47.315 0.000 2.235
+ATOM 2565 CG ASP 267 46.291 -21.671 47.519 0.140 1.870
+ATOM 2566 OD1 ASP 267 47.291 -20.962 47.408 -0.570 1.660
+ATOM 2567 OD2 ASP 267 46.343 -22.869 47.785 -0.570 1.660
+ATOM 2568 C ASP 267 44.441 -22.000 45.032 0.600 1.870
+ATOM 2569 O ASP 267 45.332 -22.587 44.430 -0.550 1.550
+ATOM 2570 N LEU 268 43.144 -22.364 45.031 -0.400 1.830
+ATOM 2571 H LEU 268 42.488 -21.822 45.557 0.250 0.800
+ATOM 2572 CA LEU 268 42.704 -23.518 44.247 0.100 2.265
+ATOM 2573 CB LEU 268 41.232 -23.804 44.552 0.000 2.235
+ATOM 2574 CG LEU 268 40.706 -25.106 43.946 0.000 2.265
+ATOM 2575 CD1 LEU 268 41.470 -26.333 44.449 0.000 2.165
+ATOM 2576 CD2 LEU 268 39.199 -25.235 44.149 0.000 2.165
+ATOM 2577 C LEU 268 42.936 -23.371 42.752 0.600 1.870
+ATOM 2578 O LEU 268 43.316 -24.311 42.065 -0.550 1.550
+ATOM 2579 N LEU 269 42.708 -22.125 42.292 -0.400 1.830
+ATOM 2580 H LEU 269 42.417 -21.408 42.927 0.250 0.800
+ATOM 2581 CA LEU 269 42.926 -21.844 40.874 0.100 2.265
+ATOM 2582 CB LEU 269 42.067 -20.661 40.428 0.000 2.235
+ATOM 2583 CG LEU 269 40.566 -20.839 40.685 0.000 2.265
+ATOM 2584 CD1 LEU 269 39.785 -19.578 40.318 0.000 2.165
+ATOM 2585 CD2 LEU 269 39.989 -22.081 40.005 0.000 2.165
+ATOM 2586 C LEU 269 44.379 -21.649 40.464 0.600 1.870
+ATOM 2587 O LEU 269 44.716 -21.730 39.291 -0.550 1.550
+ATOM 2588 N ARG 270 45.236 -21.429 41.484 -0.400 1.830
+ATOM 2589 H ARG 270 44.889 -21.332 42.418 0.250 0.800
+ATOM 2590 CA ARG 270 46.681 -21.476 41.227 0.100 2.265
+ATOM 2591 CB ARG 270 47.458 -20.934 42.428 0.000 2.235
+ATOM 2592 CG ARG 270 47.198 -19.456 42.711 0.000 2.235
+ATOM 2593 CD ARG 270 47.850 -18.991 44.015 0.100 2.235
+ATOM 2594 NE ARG 270 47.526 -17.592 44.280 -0.400 1.830
+ATOM 2595 HE ARG 270 47.671 -16.908 43.560 0.300 0.800
+ATOM 2596 CZ ARG 270 47.057 -17.199 45.485 0.500 1.870
+ATOM 2597 NH1 ARG 270 46.859 -18.065 46.478 -0.450 1.830
+ATOM 2598 HH11 ARG 270 47.065 -19.040 46.357 0.350 0.600
+ATOM 2599 HH12 ARG 270 46.501 -17.758 47.359 0.350 0.600
+ATOM 2600 NH2 ARG 270 46.791 -15.910 45.682 -0.450 1.830
+ATOM 2601 HH21 ARG 270 46.942 -15.249 44.945 0.350 0.600
+ATOM 2602 HH22 ARG 270 46.443 -15.598 46.565 0.350 0.600
+ATOM 2603 C ARG 270 47.168 -22.882 40.918 0.600 1.870
+ATOM 2604 O ARG 270 47.997 -23.113 40.047 -0.550 1.550
+ATOM 2605 N ASN 271 46.582 -23.813 41.694 -0.400 1.830
+ATOM 2606 H ASN 271 45.893 -23.528 42.363 0.250 0.800
+ATOM 2607 CA ASN 271 46.965 -25.220 41.567 0.100 2.265
+ATOM 2608 CB ASN 271 46.691 -25.950 42.879 0.000 2.235
+ATOM 2609 CG ASN 271 47.563 -25.411 43.998 0.550 1.870
+ATOM 2610 OD1 ASN 271 47.085 -24.890 44.997 -0.550 1.550
+ATOM 2611 ND2 ASN 271 48.880 -25.574 43.779 -0.600 1.830
+ATOM 2612 HD21 ASN 271 49.551 -25.258 44.450 0.300 0.800
+ATOM 2613 HD22 ASN 271 49.203 -26.012 42.941 0.300 0.800
+ATOM 2614 C ASN 271 46.321 -25.969 40.412 0.600 1.870
+ATOM 2615 O ASN 271 46.890 -26.904 39.860 -0.550 1.550
+ATOM 2616 N LEU 272 45.101 -25.508 40.072 -0.400 1.830
+ATOM 2617 H LEU 272 44.714 -24.715 40.543 0.250 0.800
+ATOM 2618 CA LEU 272 44.420 -26.133 38.939 0.100 2.265
+ATOM 2619 CB LEU 272 42.903 -26.099 39.119 0.000 2.235
+ATOM 2620 CG LEU 272 42.377 -27.066 40.180 0.000 2.265
+ATOM 2621 CD1 LEU 272 40.859 -26.952 40.323 0.000 2.165
+ATOM 2622 CD2 LEU 272 42.800 -28.510 39.905 0.000 2.165
+ATOM 2623 C LEU 272 44.822 -25.544 37.604 0.600 1.870
+ATOM 2624 O LEU 272 45.052 -26.258 36.634 -0.550 1.550
+ATOM 2625 N LEU 273 44.958 -24.198 37.616 -0.400 1.830
+ATOM 2626 H LEU 273 44.748 -23.671 38.440 0.250 0.800
+ATOM 2627 CA LEU 273 45.617 -23.580 36.463 0.100 2.265
+ATOM 2628 CB LEU 273 45.040 -22.207 36.078 0.000 2.235
+ATOM 2629 CG LEU 273 43.586 -22.160 35.586 0.000 2.265
+ATOM 2630 CD1 LEU 273 43.224 -23.351 34.695 0.000 2.165
+ATOM 2631 CD2 LEU 273 42.588 -21.923 36.720 0.000 2.165
+ATOM 2632 C LEU 273 47.122 -23.473 36.630 0.600 1.870
+ATOM 2633 O LEU 273 47.726 -22.420 36.463 -0.550 1.550
+ATOM 2634 N GLN 274 47.699 -24.645 36.953 -0.400 1.830
+ATOM 2635 H GLN 274 47.135 -25.462 37.079 0.250 0.800
+ATOM 2636 CA GLN 274 49.154 -24.722 36.956 0.100 2.265
+ATOM 2637 CB GLN 274 49.606 -25.611 38.116 0.000 2.235
+ATOM 2638 CG GLN 274 51.117 -25.852 38.190 0.000 2.235
+ATOM 2639 CD GLN 274 51.860 -24.553 38.396 0.550 1.870
+ATOM 2640 OE1 GLN 274 52.383 -23.949 37.467 -0.550 1.550
+ATOM 2641 NE2 GLN 274 51.891 -24.164 39.680 -0.600 1.830
+ATOM 2642 HE21 GLN 274 51.418 -24.704 40.377 0.300 0.800
+ATOM 2643 HE22 GLN 274 52.377 -23.335 39.955 0.300 0.800
+ATOM 2644 C GLN 274 49.651 -25.253 35.628 0.600 1.870
+ATOM 2645 O GLN 274 49.243 -26.317 35.190 -0.550 1.550
+ATOM 2646 N VAL 275 50.544 -24.463 35.002 -0.400 1.830
+ATOM 2647 H VAL 275 50.861 -23.629 35.454 0.250 0.800
+ATOM 2648 CA VAL 275 51.047 -24.841 33.676 0.100 2.265
+ATOM 2649 CB VAL 275 51.877 -23.683 33.090 0.000 2.265
+ATOM 2650 CG1 VAL 275 52.448 -23.983 31.699 0.000 2.165
+ATOM 2651 CG2 VAL 275 51.041 -22.400 33.059 0.000 2.165
+ATOM 2652 C VAL 275 51.812 -26.163 33.657 0.600 1.870
+ATOM 2653 O VAL 275 51.653 -26.992 32.768 -0.550 1.550
+ATOM 2654 N ASP 276 52.625 -26.324 34.718 -0.400 1.830
+ATOM 2655 H ASP 276 52.694 -25.603 35.409 0.250 0.800
+ATOM 2656 CA ASP 276 53.338 -27.586 34.901 0.100 2.265
+ATOM 2657 CB ASP 276 54.538 -27.322 35.819 0.000 2.235
+ATOM 2658 CG ASP 276 55.626 -28.368 35.658 0.140 1.870
+ATOM 2659 OD1 ASP 276 55.327 -29.553 35.749 -0.570 1.660
+ATOM 2660 OD2 ASP 276 56.776 -27.988 35.450 -0.570 1.660
+ATOM 2661 C ASP 276 52.439 -28.692 35.442 0.600 1.870
+ATOM 2662 O ASP 276 51.772 -28.539 36.458 -0.550 1.550
+ATOM 2663 N LEU 277 52.452 -29.823 34.703 -0.400 1.830
+ATOM 2664 H LEU 277 53.064 -29.898 33.915 0.250 0.800
+ATOM 2665 CA LEU 277 51.584 -30.923 35.130 0.100 2.265
+ATOM 2666 CB LEU 277 51.151 -31.812 33.946 0.000 2.235
+ATOM 2667 CG LEU 277 52.216 -32.515 33.086 0.000 2.265
+ATOM 2668 CD1 LEU 277 52.928 -33.676 33.784 0.000 2.165
+ATOM 2669 CD2 LEU 277 51.597 -33.024 31.785 0.000 2.165
+ATOM 2670 C LEU 277 52.047 -31.725 36.338 0.600 1.870
+ATOM 2671 O LEU 277 51.244 -32.295 37.065 -0.550 1.550
+ATOM 2672 N THR 278 53.382 -31.708 36.550 -0.400 1.830
+ATOM 2673 H THR 278 53.996 -31.237 35.917 0.250 0.800
+ATOM 2674 CA THR 278 53.895 -32.308 37.784 0.100 2.265
+ATOM 2675 CB THR 278 55.357 -32.748 37.646 0.250 2.265
+ATOM 2676 OG1 THR 278 56.205 -31.646 37.307 -0.650 1.550
+ATOM 2677 HG1 THR 278 55.811 -30.863 37.670 0.400 0.760
+ATOM 2678 CG2 THR 278 55.522 -33.876 36.628 0.000 2.165
+ATOM 2679 C THR 278 53.730 -31.459 39.033 0.600 1.870
+ATOM 2680 O THR 278 54.024 -31.903 40.135 -0.550 1.550
+ATOM 2681 N LYS 279 53.238 -30.220 38.818 -0.400 1.830
+ATOM 2682 H LYS 279 53.082 -29.876 37.893 0.250 0.800
+ATOM 2683 CA LYS 279 52.844 -29.425 39.981 0.100 2.265
+ATOM 2684 CB LYS 279 53.706 -28.162 40.126 0.000 2.235
+ATOM 2685 CG LYS 279 54.953 -28.315 41.011 0.000 2.235
+ATOM 2686 CD LYS 279 56.104 -29.127 40.403 0.000 2.235
+ATOM 2687 CE LYS 279 56.743 -28.474 39.173 0.250 2.235
+ATOM 2688 NZ LYS 279 57.401 -27.208 39.535 -0.300 1.650
+ATOM 2689 HZ1 LYS 279 58.196 -27.398 40.178 0.350 0.600
+ATOM 2690 HZ2 LYS 279 56.727 -26.568 40.000 0.350 0.600
+ATOM 2691 HZ3 LYS 279 57.753 -26.758 38.665 0.350 0.600
+ATOM 2692 C LYS 279 51.365 -29.064 39.992 0.600 1.870
+ATOM 2693 O LYS 279 50.951 -28.060 40.562 -0.550 1.550
+ATOM 2694 N ARG 280 50.584 -29.936 39.327 -0.400 1.830
+ATOM 2695 H ARG 280 50.983 -30.765 38.935 0.250 0.800
+ATOM 2696 CA ARG 280 49.146 -29.678 39.241 0.100 2.265
+ATOM 2697 CB ARG 280 48.694 -29.880 37.788 0.000 2.235
+ATOM 2698 CG ARG 280 47.249 -29.488 37.457 0.000 2.235
+ATOM 2699 CD ARG 280 46.919 -29.675 35.974 0.100 2.235
+ATOM 2700 NE ARG 280 47.733 -28.778 35.154 -0.400 1.830
+ATOM 2701 HE ARG 280 48.077 -27.931 35.555 0.300 0.800
+ATOM 2702 CZ ARG 280 47.995 -29.015 33.852 0.500 1.870
+ATOM 2703 NH1 ARG 280 47.519 -30.087 33.224 -0.450 1.830
+ATOM 2704 HH11 ARG 280 46.926 -30.738 33.696 0.350 0.600
+ATOM 2705 HH12 ARG 280 47.763 -30.244 32.264 0.350 0.600
+ATOM 2706 NH2 ARG 280 48.757 -28.156 33.182 -0.450 1.830
+ATOM 2707 HH21 ARG 280 49.139 -27.358 33.650 0.350 0.600
+ATOM 2708 HH22 ARG 280 48.957 -28.304 32.211 0.350 0.600
+ATOM 2709 C ARG 280 48.357 -30.558 40.189 0.600 1.870
+ATOM 2710 O ARG 280 48.598 -31.754 40.292 -0.550 1.550
+ATOM 2711 N PHE 281 47.380 -29.914 40.860 -0.400 1.830
+ATOM 2712 H PHE 281 47.252 -28.931 40.725 0.250 0.800
+ATOM 2713 CA PHE 281 46.442 -30.702 41.667 0.100 2.265
+ATOM 2714 CB PHE 281 45.484 -29.793 42.444 0.000 2.235
+ATOM 2715 CG PHE 281 46.015 -29.314 43.784 0.000 2.040
+ATOM 2716 CD1 PHE 281 47.397 -29.320 44.086 0.000 1.990
+ATOM 2717 CD2 PHE 281 45.074 -28.839 44.723 0.000 1.990
+ATOM 2718 CE1 PHE 281 47.841 -28.837 45.333 0.000 1.990
+ATOM 2719 CE2 PHE 281 45.514 -28.353 45.969 0.000 1.990
+ATOM 2720 CZ PHE 281 46.894 -28.353 46.260 0.000 1.990
+ATOM 2721 C PHE 281 45.633 -31.667 40.820 0.600 1.870
+ATOM 2722 O PHE 281 45.214 -31.357 39.711 -0.550 1.550
+ATOM 2723 N GLY 282 45.483 -32.877 41.385 -0.400 1.830
+ATOM 2724 H GLY 282 45.814 -33.075 42.308 0.250 0.800
+ATOM 2725 CA GLY 282 44.923 -33.928 40.541 0.100 2.235
+ATOM 2726 C GLY 282 45.983 -34.831 39.940 0.600 1.870
+ATOM 2727 O GLY 282 45.846 -36.048 39.907 -0.550 1.550
+ATOM 2728 N ASN 283 47.064 -34.166 39.479 -0.400 1.830
+ATOM 2729 H ASN 283 47.104 -33.166 39.531 0.250 0.800
+ATOM 2730 CA ASN 283 48.208 -34.930 38.980 0.100 2.265
+ATOM 2731 CB ASN 283 48.642 -34.370 37.619 0.000 2.235
+ATOM 2732 CG ASN 283 49.479 -35.367 36.829 0.550 1.870
+ATOM 2733 OD1 ASN 283 50.537 -35.050 36.299 -0.550 1.550
+ATOM 2734 ND2 ASN 283 48.937 -36.597 36.759 -0.600 1.830
+ATOM 2735 HD21 ASN 283 49.395 -37.310 36.231 0.300 0.800
+ATOM 2736 HD22 ASN 283 48.080 -36.822 37.221 0.300 0.800
+ATOM 2737 C ASN 283 49.381 -35.040 39.950 0.600 1.870
+ATOM 2738 O ASN 283 50.475 -35.460 39.591 -0.550 1.550
+ATOM 2739 N LEU 284 49.104 -34.657 41.212 -0.400 1.830
+ATOM 2740 H LEU 284 48.195 -34.331 41.466 0.250 0.800
+ATOM 2741 CA LEU 284 50.122 -34.892 42.234 0.100 2.265
+ATOM 2742 CB LEU 284 50.000 -33.858 43.355 0.000 2.235
+ATOM 2743 CG LEU 284 50.427 -32.450 42.937 0.000 2.265
+ATOM 2744 CD1 LEU 284 50.212 -31.438 44.058 0.000 2.165
+ATOM 2745 CD2 LEU 284 51.867 -32.414 42.431 0.000 2.165
+ATOM 2746 C LEU 284 50.064 -36.311 42.773 0.600 1.870
+ATOM 2747 O LEU 284 49.301 -37.145 42.303 -0.550 1.550
+ATOM 2748 N LYS 285 50.918 -36.550 43.788 -0.400 1.830
+ATOM 2749 H LYS 285 51.497 -35.820 44.152 0.250 0.800
+ATOM 2750 CA LYS 285 50.977 -37.905 44.338 0.100 2.265
+ATOM 2751 CB LYS 285 52.341 -38.119 45.011 0.000 2.235
+ATOM 2752 CG LYS 285 52.679 -39.584 45.323 0.000 2.235
+ATOM 2753 CD LYS 285 54.136 -39.781 45.761 0.000 2.235
+ATOM 2754 CE LYS 285 55.133 -39.494 44.631 0.250 2.235
+ATOM 2755 NZ LYS 285 56.506 -39.628 45.137 -0.300 1.650
+ATOM 2756 HZ1 LYS 285 56.652 -40.590 45.504 0.350 0.600
+ATOM 2757 HZ2 LYS 285 56.650 -38.939 45.903 0.350 0.600
+ATOM 2758 HZ3 LYS 285 57.188 -39.444 44.374 0.350 0.600
+ATOM 2759 C LYS 285 49.795 -38.281 45.226 0.600 1.870
+ATOM 2760 O LYS 285 49.438 -39.446 45.352 -0.550 1.550
+ATOM 2761 N ASN 286 49.167 -37.231 45.794 -0.400 1.830
+ATOM 2762 H ASN 286 49.515 -36.299 45.685 0.250 0.800
+ATOM 2763 CA ASN 286 47.880 -37.480 46.446 0.100 2.265
+ATOM 2764 CB ASN 286 47.803 -36.692 47.763 0.000 2.235
+ATOM 2765 CG ASN 286 46.769 -37.263 48.723 0.550 1.870
+ATOM 2766 OD1 ASN 286 46.042 -36.536 49.387 -0.550 1.550
+ATOM 2767 ND2 ASN 286 46.736 -38.609 48.779 -0.600 1.830
+ATOM 2768 HD21 ASN 286 47.364 -39.177 48.247 0.300 0.800
+ATOM 2769 HD22 ASN 286 46.066 -39.064 49.366 0.300 0.800
+ATOM 2770 C ASN 286 46.668 -37.264 45.540 0.600 1.870
+ATOM 2771 O ASN 286 45.544 -37.622 45.872 -0.550 1.550
+ATOM 2772 N GLY 287 46.972 -36.694 44.354 -0.400 1.830
+ATOM 2773 H GLY 287 47.892 -36.338 44.194 0.250 0.800
+ATOM 2774 CA GLY 287 46.000 -36.649 43.264 0.100 2.235
+ATOM 2775 C GLY 287 44.747 -35.841 43.518 0.600 1.870
+ATOM 2776 O GLY 287 44.769 -34.650 43.807 -0.550 1.550
+ATOM 2777 N VAL 288 43.638 -36.590 43.378 -0.400 1.830
+ATOM 2778 H VAL 288 43.745 -37.561 43.167 0.250 0.800
+ATOM 2779 CA VAL 288 42.305 -36.012 43.550 0.100 2.265
+ATOM 2780 CB VAL 288 41.253 -37.023 43.047 0.000 2.265
+ATOM 2781 CG1 VAL 288 41.246 -38.327 43.855 0.000 2.165
+ATOM 2782 CG2 VAL 288 39.863 -36.391 42.914 0.000 2.165
+ATOM 2783 C VAL 288 42.018 -35.521 44.967 0.600 1.870
+ATOM 2784 O VAL 288 41.257 -34.586 45.186 -0.550 1.550
+ATOM 2785 N ASN 289 42.706 -36.185 45.923 -0.400 1.830
+ATOM 2786 H ASN 289 43.342 -36.914 45.671 0.250 0.800
+ATOM 2787 CA ASN 289 42.556 -35.806 47.327 0.100 2.265
+ATOM 2788 CB ASN 289 43.057 -36.905 48.274 0.000 2.235
+ATOM 2789 CG ASN 289 42.488 -38.268 47.925 0.550 1.870
+ATOM 2790 OD1 ASN 289 41.316 -38.565 48.121 -0.550 1.550
+ATOM 2791 ND2 ASN 289 43.403 -39.100 47.399 -0.600 1.830
+ATOM 2792 HD21 ASN 289 43.152 -40.033 47.141 0.300 0.800
+ATOM 2793 HD22 ASN 289 44.346 -38.797 47.255 0.300 0.800
+ATOM 2794 C ASN 289 43.181 -34.475 47.709 0.600 1.870
+ATOM 2795 O ASN 289 42.818 -33.894 48.721 -0.550 1.550
+ATOM 2796 N ASP 290 44.101 -33.984 46.847 -0.400 1.830
+ATOM 2797 H ASP 290 44.400 -34.518 46.055 0.250 0.800
+ATOM 2798 CA ASP 290 44.594 -32.613 47.046 0.100 2.265
+ATOM 2799 CB ASP 290 45.792 -32.299 46.137 0.000 2.235
+ATOM 2800 CG ASP 290 46.993 -33.181 46.425 0.140 1.870
+ATOM 2801 OD1 ASP 290 47.599 -33.035 47.486 -0.570 1.660
+ATOM 2802 OD2 ASP 290 47.328 -34.000 45.575 -0.570 1.660
+ATOM 2803 C ASP 290 43.527 -31.545 46.832 0.600 1.870
+ATOM 2804 O ASP 290 43.560 -30.463 47.406 -0.550 1.550
+ATOM 2805 N ILE 291 42.561 -31.924 45.972 -0.400 1.830
+ATOM 2806 H ILE 291 42.584 -32.846 45.587 0.250 0.800
+ATOM 2807 CA ILE 291 41.426 -31.040 45.703 0.100 2.265
+ATOM 2808 CB ILE 291 40.868 -31.323 44.300 0.000 2.265
+ATOM 2809 CG2 ILE 291 39.824 -30.266 43.913 0.000 2.165
+ATOM 2810 CG1 ILE 291 41.995 -31.383 43.264 0.000 2.235
+ATOM 2811 CD1 ILE 291 41.514 -31.894 41.907 0.000 2.165
+ATOM 2812 C ILE 291 40.337 -31.176 46.756 0.600 1.870
+ATOM 2813 O ILE 291 39.732 -30.208 47.202 -0.550 1.550
+ATOM 2814 N LYS 292 40.134 -32.449 47.150 -0.400 1.830
+ATOM 2815 H LYS 292 40.708 -33.185 46.788 0.250 0.800
+ATOM 2816 CA LYS 292 39.095 -32.735 48.140 0.100 2.265
+ATOM 2817 CB LYS 292 38.735 -34.224 48.095 0.000 2.235
+ATOM 2818 CG LYS 292 38.387 -34.656 46.666 0.000 2.235
+ATOM 2819 CD LYS 292 38.102 -36.148 46.487 0.000 2.235
+ATOM 2820 CE LYS 292 36.788 -36.596 47.125 0.250 2.235
+ATOM 2821 NZ LYS 292 36.572 -38.021 46.830 -0.300 1.650
+ATOM 2822 HZ1 LYS 292 37.342 -38.578 47.249 0.350 0.600
+ATOM 2823 HZ2 LYS 292 36.583 -38.182 45.800 0.350 0.600
+ATOM 2824 HZ3 LYS 292 35.663 -38.344 47.215 0.350 0.600
+ATOM 2825 C LYS 292 39.421 -32.279 49.552 0.600 1.870
+ATOM 2826 O LYS 292 38.538 -31.988 50.350 -0.550 1.550
+ATOM 2827 N ASN 293 40.742 -32.208 49.811 -0.400 1.830
+ATOM 2828 H ASN 293 41.411 -32.431 49.101 0.250 0.800
+ATOM 2829 CA ASN 293 41.177 -31.732 51.124 0.100 2.265
+ATOM 2830 CB ASN 293 42.403 -32.502 51.624 0.000 2.235
+ATOM 2831 CG ASN 293 42.118 -33.989 51.729 0.550 1.870
+ATOM 2832 OD1 ASN 293 41.015 -34.432 52.034 -0.550 1.550
+ATOM 2833 ND2 ASN 293 43.196 -34.745 51.461 -0.600 1.830
+ATOM 2834 HD21 ASN 293 44.066 -34.323 51.203 0.300 0.800
+ATOM 2835 HD22 ASN 293 43.146 -35.742 51.503 0.300 0.800
+ATOM 2836 C ASN 293 41.453 -30.238 51.183 0.600 1.870
+ATOM 2837 O ASN 293 41.784 -29.692 52.228 -0.550 1.550
+ATOM 2838 N HSD 294 41.291 -29.594 50.006 -0.400 1.830
+ATOM 2839 H HSD 294 41.022 -30.089 49.180 0.250 0.800
+ATOM 2840 CA HSD 294 41.507 -28.148 49.946 0.100 2.265
+ATOM 2841 CB HSD 294 41.494 -27.677 48.481 0.000 2.235
+ATOM 2842 CG HSD 294 42.170 -26.332 48.339 0.100 2.040
+ATOM 2843 ND1 HSD 294 41.513 -25.160 48.377 -0.400 1.720
+ATOM 2844 CE1 HSD 294 42.447 -24.166 48.237 0.300 2.100
+ATOM 2845 CD2 HSD 294 43.536 -26.078 48.169 0.100 2.100
+ATOM 2846 NE2 HSD 294 43.690 -24.731 48.108 -0.400 1.720
+ATOM 2847 HE2 HSD 294 44.536 -24.245 48.016 0.300 0.800
+ATOM 2848 C HSD 294 40.519 -27.374 50.807 0.600 1.870
+ATOM 2849 O HSD 294 39.391 -27.793 51.042 -0.550 1.550
+ATOM 2850 N LYS 295 41.025 -26.223 51.283 -0.400 1.830
+ATOM 2851 H LYS 295 41.934 -25.928 50.993 0.250 0.800
+ATOM 2852 CA LYS 295 40.245 -25.397 52.201 0.100 2.265
+ATOM 2853 CB LYS 295 41.122 -24.285 52.764 0.000 2.235
+ATOM 2854 CG LYS 295 42.286 -24.768 53.628 0.000 2.235
+ATOM 2855 CD LYS 295 43.085 -23.578 54.158 0.000 2.235
+ATOM 2856 CE LYS 295 42.205 -22.634 54.981 0.250 2.235
+ATOM 2857 NZ LYS 295 43.000 -21.470 55.386 -0.300 1.650
+ATOM 2858 HZ1 LYS 295 43.301 -20.946 54.540 0.350 0.600
+ATOM 2859 HZ2 LYS 295 43.832 -21.796 55.917 0.350 0.600
+ATOM 2860 HZ3 LYS 295 42.421 -20.852 55.988 0.350 0.600
+ATOM 2861 C LYS 295 38.969 -24.810 51.622 0.600 1.870
+ATOM 2862 O LYS 295 38.000 -24.557 52.325 -0.550 1.550
+ATOM 2863 N TRP 296 39.001 -24.636 50.284 -0.400 1.830
+ATOM 2864 H TRP 296 39.833 -24.821 49.762 0.250 0.800
+ATOM 2865 CA TRP 296 37.776 -24.211 49.610 0.100 2.265
+ATOM 2866 CB TRP 296 38.074 -23.841 48.156 0.000 2.235
+ATOM 2867 CG TRP 296 36.966 -22.960 47.629 -0.030 2.040
+ATOM 2868 CD2 TRP 296 36.106 -23.195 46.497 0.100 2.040
+ATOM 2869 CE2 TRP 296 35.228 -22.065 46.389 -0.040 2.040
+ATOM 2870 CE3 TRP 296 36.008 -24.256 45.573 -0.030 1.990
+ATOM 2871 CD1 TRP 296 36.571 -21.715 48.139 0.060 2.100
+ATOM 2872 NE1 TRP 296 35.552 -21.185 47.416 -0.360 1.720
+ATOM 2873 HE1 TRP 296 35.136 -20.312 47.574 0.300 0.800
+ATOM 2874 CZ2 TRP 296 34.270 -22.013 45.353 0.000 1.990
+ATOM 2875 CZ3 TRP 296 35.047 -24.194 44.541 0.000 1.990
+ATOM 2876 CH2 TRP 296 34.184 -23.079 44.431 0.000 1.990
+ATOM 2877 C TRP 296 36.637 -25.215 49.704 0.600 1.870
+ATOM 2878 O TRP 296 35.476 -24.853 49.846 -0.550 1.550
+ATOM 2879 N PHE 297 37.037 -26.502 49.656 -0.400 1.830
+ATOM 2880 H PHE 297 38.012 -26.728 49.598 0.250 0.800
+ATOM 2881 CA PHE 297 36.027 -27.548 49.805 0.100 2.265
+ATOM 2882 CB PHE 297 36.344 -28.735 48.892 0.000 2.235
+ATOM 2883 CG PHE 297 36.105 -28.398 47.437 0.000 2.040
+ATOM 2884 CD1 PHE 297 34.783 -28.370 46.940 0.000 1.990
+ATOM 2885 CD2 PHE 297 37.208 -28.147 46.591 0.000 1.990
+ATOM 2886 CE1 PHE 297 34.560 -28.110 45.574 0.000 1.990
+ATOM 2887 CE2 PHE 297 36.985 -27.887 45.224 0.000 1.990
+ATOM 2888 CZ PHE 297 35.664 -27.880 44.727 0.000 1.990
+ATOM 2889 C PHE 297 35.807 -28.036 51.229 0.600 1.870
+ATOM 2890 O PHE 297 35.276 -29.116 51.450 -0.550 1.550
+ATOM 2891 N ALA 298 36.220 -27.182 52.194 -0.400 1.830
+ATOM 2892 H ALA 298 36.666 -26.317 51.957 0.250 0.800
+ATOM 2893 CA ALA 298 36.010 -27.545 53.599 0.100 2.265
+ATOM 2894 CB ALA 298 36.734 -26.563 54.519 0.000 2.165
+ATOM 2895 C ALA 298 34.561 -27.644 54.053 0.600 1.870
+ATOM 2896 O ALA 298 34.242 -28.315 55.026 -0.550 1.550
+ATOM 2897 N THR 299 33.683 -26.963 53.289 -0.400 1.830
+ATOM 2898 H THR 299 34.001 -26.431 52.506 0.250 0.800
+ATOM 2899 CA THR 299 32.256 -27.051 53.608 0.100 2.265
+ATOM 2900 CB THR 299 31.587 -25.688 53.417 0.250 2.265
+ATOM 2901 OG1 THR 299 31.603 -25.312 52.032 -0.650 1.550
+ATOM 2902 HG1 THR 299 31.112 -25.979 51.569 0.400 0.760
+ATOM 2903 CG2 THR 299 32.241 -24.596 54.267 0.000 2.165
+ATOM 2904 C THR 299 31.491 -28.109 52.822 0.600 1.870
+ATOM 2905 O THR 299 30.272 -28.056 52.712 -0.550 1.550
+ATOM 2906 N THR 300 32.264 -29.044 52.239 -0.400 1.830
+ATOM 2907 H THR 300 33.239 -29.118 52.440 0.250 0.800
+ATOM 2908 CA THR 300 31.635 -29.940 51.276 0.100 2.265
+ATOM 2909 CB THR 300 32.405 -29.886 49.946 0.250 2.265
+ATOM 2910 OG1 THR 300 32.523 -28.527 49.508 -0.650 1.550
+ATOM 2911 HG1 THR 300 33.038 -28.071 50.162 0.400 0.760
+ATOM 2912 CG2 THR 300 31.766 -30.750 48.855 0.000 2.165
+ATOM 2913 C THR 300 31.515 -31.365 51.774 0.600 1.870
+ATOM 2914 O THR 300 32.502 -32.065 51.960 -0.550 1.550
+ATOM 2915 N ASP 301 30.241 -31.774 51.943 -0.400 1.830
+ATOM 2916 H ASP 301 29.473 -31.145 51.825 0.250 0.800
+ATOM 2917 CA ASP 301 30.021 -33.207 52.118 0.100 2.265
+ATOM 2918 CB ASP 301 28.796 -33.474 53.014 0.000 2.235
+ATOM 2919 CG ASP 301 28.641 -34.938 53.440 0.140 1.870
+ATOM 2920 OD1 ASP 301 29.394 -35.797 52.985 -0.570 1.660
+ATOM 2921 OD2 ASP 301 27.744 -35.213 54.236 -0.570 1.660
+ATOM 2922 C ASP 301 29.927 -33.908 50.778 0.600 1.870
+ATOM 2923 O ASP 301 28.931 -33.856 50.066 -0.550 1.550
+ATOM 2924 N TRP 302 31.052 -34.584 50.493 -0.400 1.830
+ATOM 2925 H TRP 302 31.798 -34.548 51.158 0.250 0.800
+ATOM 2926 CA TRP 302 31.190 -35.353 49.256 0.100 2.265
+ATOM 2927 CB TRP 302 32.631 -35.858 49.110 0.000 2.235
+ATOM 2928 CG TRP 302 33.602 -34.699 49.115 -0.030 2.040
+ATOM 2929 CD2 TRP 302 34.025 -33.893 47.997 0.100 2.040
+ATOM 2930 CE2 TRP 302 34.943 -32.912 48.501 -0.040 2.040
+ATOM 2931 CE3 TRP 302 33.706 -33.925 46.625 -0.030 1.990
+ATOM 2932 CD1 TRP 302 34.285 -34.168 50.222 0.060 2.100
+ATOM 2933 NE1 TRP 302 35.072 -33.120 49.867 -0.360 1.720
+ATOM 2934 HE1 TRP 302 35.638 -32.599 50.474 0.300 0.800
+ATOM 2935 CZ2 TRP 302 35.526 -31.981 47.617 0.000 1.990
+ATOM 2936 CZ3 TRP 302 34.297 -32.988 45.753 0.000 1.990
+ATOM 2937 CH2 TRP 302 35.201 -32.020 46.243 0.000 1.990
+ATOM 2938 C TRP 302 30.217 -36.512 49.142 0.600 1.870
+ATOM 2939 O TRP 302 29.733 -36.844 48.067 -0.550 1.550
+ATOM 2940 N ILE 303 29.942 -37.103 50.322 -0.400 1.830
+ATOM 2941 H ILE 303 30.319 -36.724 51.170 0.250 0.800
+ATOM 2942 CA ILE 303 29.029 -38.246 50.360 0.100 2.265
+ATOM 2943 CB ILE 303 29.253 -39.048 51.656 0.000 2.265
+ATOM 2944 CG2 ILE 303 28.438 -40.347 51.653 0.000 2.165
+ATOM 2945 CG1 ILE 303 30.742 -39.358 51.869 0.000 2.235
+ATOM 2946 CD1 ILE 303 31.366 -40.238 50.779 0.000 2.165
+ATOM 2947 C ILE 303 27.567 -37.844 50.190 0.600 1.870
+ATOM 2948 O ILE 303 26.759 -38.556 49.603 -0.550 1.550
+ATOM 2949 N ALA 304 27.276 -36.638 50.718 -0.400 1.830
+ATOM 2950 H ALA 304 27.983 -36.101 51.182 0.250 0.800
+ATOM 2951 CA ALA 304 25.915 -36.127 50.575 0.100 2.265
+ATOM 2952 CB ALA 304 25.691 -34.914 51.474 0.000 2.165
+ATOM 2953 C ALA 304 25.530 -35.764 49.155 0.600 1.870
+ATOM 2954 O ALA 304 24.461 -36.121 48.679 -0.550 1.550
+ATOM 2955 N ILE 305 26.475 -35.071 48.484 -0.400 1.830
+ATOM 2956 H ILE 305 27.326 -34.829 48.951 0.250 0.800
+ATOM 2957 CA ILE 305 26.242 -34.714 47.081 0.100 2.265
+ATOM 2958 CB ILE 305 27.327 -33.747 46.576 0.000 2.265
+ATOM 2959 CG2 ILE 305 27.102 -33.412 45.098 0.000 2.165
+ATOM 2960 CG1 ILE 305 27.295 -32.463 47.412 0.000 2.235
+ATOM 2961 CD1 ILE 305 28.209 -31.352 46.890 0.000 2.165
+ATOM 2962 C ILE 305 26.075 -35.916 46.160 0.600 1.870
+ATOM 2963 O ILE 305 25.177 -35.957 45.326 -0.550 1.550
+ATOM 2964 N TYR 306 26.950 -36.918 46.399 -0.400 1.830
+ATOM 2965 H TYR 306 27.677 -36.789 47.074 0.250 0.800
+ATOM 2966 CA TYR 306 26.812 -38.206 45.710 0.100 2.265
+ATOM 2967 CB TYR 306 27.937 -39.144 46.181 0.000 2.235
+ATOM 2968 CG TYR 306 27.853 -40.491 45.496 0.000 2.040
+ATOM 2969 CD1 TYR 306 28.263 -40.610 44.153 0.000 1.990
+ATOM 2970 CE1 TYR 306 28.110 -41.847 43.507 0.000 1.990
+ATOM 2971 CD2 TYR 306 27.341 -41.586 46.223 0.000 1.990
+ATOM 2972 CE2 TYR 306 27.185 -42.820 45.574 0.000 1.990
+ATOM 2973 CZ TYR 306 27.554 -42.930 44.219 0.250 2.040
+ATOM 2974 OH TYR 306 27.357 -44.132 43.571 -0.650 1.550
+ATOM 2975 HH TYR 306 27.663 -44.070 42.675 0.400 0.760
+ATOM 2976 C TYR 306 25.438 -38.862 45.834 0.600 1.870
+ATOM 2977 O TYR 306 24.943 -39.486 44.902 -0.550 1.550
+ATOM 2978 N GLN 307 24.849 -38.675 47.033 -0.400 1.830
+ATOM 2979 H GLN 307 25.303 -38.122 47.734 0.250 0.800
+ATOM 2980 CA GLN 307 23.524 -39.253 47.257 0.100 2.265
+ATOM 2981 CB GLN 307 23.483 -39.941 48.620 0.000 2.235
+ATOM 2982 CG GLN 307 24.594 -40.972 48.812 0.000 2.235
+ATOM 2983 CD GLN 307 24.511 -41.534 50.211 0.550 1.870
+ATOM 2984 OE1 GLN 307 24.024 -42.635 50.439 -0.550 1.550
+ATOM 2985 NE2 GLN 307 25.019 -40.718 51.148 -0.600 1.830
+ATOM 2986 HE21 GLN 307 25.410 -39.829 50.900 0.300 0.800
+ATOM 2987 HE22 GLN 307 25.009 -40.999 52.106 0.300 0.800
+ATOM 2988 C GLN 307 22.364 -38.279 47.121 0.600 1.870
+ATOM 2989 O GLN 307 21.271 -38.528 47.613 -0.550 1.550
+ATOM 2990 N ARG 308 22.657 -37.148 46.440 -0.400 1.830
+ATOM 2991 H ARG 308 23.576 -37.043 46.060 0.250 0.800
+ATOM 2992 CA ARG 308 21.666 -36.093 46.193 0.100 2.265
+ATOM 2993 CB ARG 308 20.774 -36.453 44.996 0.000 2.235
+ATOM 2994 CG ARG 308 21.565 -36.558 43.686 0.000 2.235
+ATOM 2995 CD ARG 308 20.661 -36.841 42.484 0.100 2.235
+ATOM 2996 NE ARG 308 21.421 -36.860 41.237 -0.400 1.830
+ATOM 2997 HE ARG 308 22.171 -37.514 41.117 0.300 0.800
+ATOM 2998 CZ ARG 308 21.135 -35.993 40.240 0.500 1.870
+ATOM 2999 NH1 ARG 308 20.124 -35.137 40.350 -0.450 1.830
+ATOM 3000 HH11 ARG 308 19.537 -35.132 41.159 0.350 0.600
+ATOM 3001 HH12 ARG 308 19.946 -34.480 39.611 0.350 0.600
+ATOM 3002 NH2 ARG 308 21.868 -35.991 39.130 -0.450 1.830
+ATOM 3003 HH21 ARG 308 22.609 -36.652 39.000 0.350 0.600
+ATOM 3004 HH22 ARG 308 21.676 -35.318 38.412 0.350 0.600
+ATOM 3005 C ARG 308 20.861 -35.614 47.398 0.600 1.870
+ATOM 3006 O ARG 308 19.639 -35.554 47.390 -0.550 1.550
+ATOM 3007 N LYS 309 21.640 -35.285 48.445 -0.400 1.830
+ATOM 3008 H LYS 309 22.630 -35.293 48.317 0.250 0.800
+ATOM 3009 CA LYS 309 21.070 -34.902 49.737 0.100 2.265
+ATOM 3010 CB LYS 309 21.847 -35.586 50.859 0.000 2.235
+ATOM 3011 CG LYS 309 21.747 -37.113 50.882 0.000 2.235
+ATOM 3012 CD LYS 309 22.825 -37.735 51.773 0.000 2.235
+ATOM 3013 CE LYS 309 22.856 -37.173 53.195 0.250 2.235
+ATOM 3014 NZ LYS 309 24.007 -37.745 53.908 -0.300 1.650
+ATOM 3015 HZ1 LYS 309 24.022 -37.395 54.888 0.350 0.600
+ATOM 3016 HZ2 LYS 309 24.885 -37.457 53.429 0.350 0.600
+ATOM 3017 HZ3 LYS 309 23.925 -38.781 53.908 0.350 0.600
+ATOM 3018 C LYS 309 21.063 -33.407 50.004 0.600 1.870
+ATOM 3019 O LYS 309 20.253 -32.900 50.770 -0.550 1.550
+ATOM 3020 N VAL 310 22.029 -32.731 49.350 -0.400 1.830
+ATOM 3021 H VAL 310 22.597 -33.194 48.670 0.250 0.800
+ATOM 3022 CA VAL 310 22.193 -31.295 49.576 0.100 2.265
+ATOM 3023 CB VAL 310 23.625 -30.872 49.197 0.000 2.265
+ATOM 3024 CG1 VAL 310 23.904 -29.375 49.382 0.000 2.165
+ATOM 3025 CG2 VAL 310 24.636 -31.703 49.984 0.000 2.165
+ATOM 3026 C VAL 310 21.166 -30.464 48.829 0.600 1.870
+ATOM 3027 O VAL 310 20.896 -30.665 47.651 -0.550 1.550
+ATOM 3028 N GLU 311 20.630 -29.493 49.593 -0.400 1.830
+ATOM 3029 H GLU 311 20.888 -29.442 50.557 0.250 0.800
+ATOM 3030 CA GLU 311 19.779 -28.468 48.993 0.100 2.265
+ATOM 3031 CB GLU 311 19.199 -27.591 50.111 0.000 2.235
+ATOM 3032 CG GLU 311 17.829 -26.952 49.832 0.000 2.235
+ATOM 3033 CD GLU 311 17.894 -25.945 48.699 0.140 1.870
+ATOM 3034 OE1 GLU 311 18.417 -24.853 48.910 -0.570 1.660
+ATOM 3035 OE2 GLU 311 17.414 -26.258 47.612 -0.570 1.660
+ATOM 3036 C GLU 311 20.521 -27.642 47.953 0.600 1.870
+ATOM 3037 O GLU 311 21.550 -27.034 48.224 -0.550 1.550
+ATOM 3038 N ALA 312 19.959 -27.699 46.732 -0.400 1.830
+ATOM 3039 H ALA 312 19.050 -28.104 46.622 0.250 0.800
+ATOM 3040 CA ALA 312 20.662 -27.088 45.608 0.100 2.265
+ATOM 3041 CB ALA 312 20.386 -27.879 44.330 0.000 2.165
+ATOM 3042 C ALA 312 20.298 -25.630 45.393 0.600 1.870
+ATOM 3043 O ALA 312 19.135 -25.279 45.233 -0.550 1.550
+ATOM 3044 N PRO 313 21.365 -24.783 45.402 -0.250 1.830
+ATOM 3045 CD PRO 313 22.767 -25.161 45.563 0.100 2.235
+ATOM 3046 CA PRO 313 21.193 -23.324 45.316 0.100 2.265
+ATOM 3047 CB PRO 313 22.635 -22.817 45.236 0.000 2.235
+ATOM 3048 CG PRO 313 23.461 -23.870 45.967 0.000 2.235
+ATOM 3049 C PRO 313 20.309 -22.803 44.192 0.600 1.870
+ATOM 3050 O PRO 313 19.586 -21.826 44.351 -0.550 1.550
+ATOM 3051 N PHE 314 20.392 -23.518 43.054 -0.400 1.830
+ATOM 3052 H PHE 314 21.034 -24.281 42.982 0.250 0.800
+ATOM 3053 CA PHE 314 19.526 -23.148 41.938 0.100 2.265
+ATOM 3054 CB PHE 314 20.329 -22.365 40.890 0.000 2.235
+ATOM 3055 CG PHE 314 19.479 -21.967 39.703 0.000 2.040
+ATOM 3056 CD1 PHE 314 18.386 -21.088 39.877 0.000 1.990
+ATOM 3057 CD2 PHE 314 19.800 -22.497 38.435 0.000 1.990
+ATOM 3058 CE1 PHE 314 17.589 -20.748 38.767 0.000 1.990
+ATOM 3059 CE2 PHE 314 19.005 -22.156 37.326 0.000 1.990
+ATOM 3060 CZ PHE 314 17.904 -21.291 37.504 0.000 1.990
+ATOM 3061 C PHE 314 18.816 -24.335 41.321 0.600 1.870
+ATOM 3062 O PHE 314 19.424 -25.245 40.773 -0.550 1.550
+ATOM 3063 N ILE 315 17.478 -24.247 41.416 -0.400 1.830
+ATOM 3064 H ILE 315 17.066 -23.499 41.936 0.250 0.800
+ATOM 3065 CA ILE 315 16.639 -25.209 40.703 0.100 2.265
+ATOM 3066 CB ILE 315 15.732 -25.952 41.703 0.000 2.265
+ATOM 3067 CG2 ILE 315 14.858 -26.992 40.991 0.000 2.165
+ATOM 3068 CG1 ILE 315 16.580 -26.624 42.790 0.000 2.235
+ATOM 3069 CD1 ILE 315 15.759 -27.292 43.893 0.000 2.165
+ATOM 3070 C ILE 315 15.827 -24.490 39.633 0.600 1.870
+ATOM 3071 O ILE 315 15.023 -23.617 39.938 -0.550 1.550
+ATOM 3072 N PRO 316 16.080 -24.879 38.349 -0.250 1.830
+ATOM 3073 CD PRO 316 17.039 -25.895 37.922 0.100 2.235
+ATOM 3074 CA PRO 316 15.400 -24.235 37.211 0.100 2.265
+ATOM 3075 CB PRO 316 15.968 -24.983 35.998 0.000 2.235
+ATOM 3076 CG PRO 316 17.305 -25.560 36.459 0.000 2.235
+ATOM 3077 C PRO 316 13.881 -24.303 37.271 0.600 1.870
+ATOM 3078 O PRO 316 13.308 -25.214 37.855 -0.550 1.550
+ATOM 3079 N LYS 317 13.250 -23.289 36.645 -0.400 1.830
+ATOM 3080 H LYS 317 13.761 -22.585 36.151 0.250 0.800
+ATOM 3081 CA LYS 317 11.787 -23.321 36.641 0.100 2.265
+ATOM 3082 CB LYS 317 11.213 -21.895 36.674 0.000 2.235
+ATOM 3083 CG LYS 317 9.696 -21.831 36.913 0.000 2.235
+ATOM 3084 CD LYS 317 9.280 -22.468 38.244 0.000 2.235
+ATOM 3085 CE LYS 317 7.767 -22.492 38.482 0.250 2.235
+ATOM 3086 NZ LYS 317 7.104 -23.304 37.452 -0.300 1.650
+ATOM 3087 HZ1 LYS 317 7.570 -24.232 37.379 0.350 0.600
+ATOM 3088 HZ2 LYS 317 7.170 -22.830 36.529 0.350 0.600
+ATOM 3089 HZ3 LYS 317 6.104 -23.447 37.698 0.350 0.600
+ATOM 3090 C LYS 317 11.213 -24.136 35.492 0.600 1.870
+ATOM 3091 O LYS 317 11.601 -23.987 34.340 -0.550 1.550
+ATOM 3092 N PHE 318 10.273 -25.021 35.885 -0.400 1.830
+ATOM 3093 H PHE 318 10.025 -25.080 36.851 0.250 0.800
+ATOM 3094 CA PHE 318 9.639 -25.901 34.903 0.100 2.265
+ATOM 3095 CB PHE 318 9.918 -27.375 35.210 0.000 2.235
+ATOM 3096 CG PHE 318 11.391 -27.615 35.439 0.000 2.040
+ATOM 3097 CD1 PHE 318 12.293 -27.540 34.355 0.000 1.990
+ATOM 3098 CD2 PHE 318 11.837 -27.917 36.744 0.000 1.990
+ATOM 3099 CE1 PHE 318 13.662 -27.769 34.585 0.000 1.990
+ATOM 3100 CE2 PHE 318 13.208 -28.146 36.969 0.000 1.990
+ATOM 3101 CZ PHE 318 14.108 -28.072 35.887 0.000 1.990
+ATOM 3102 C PHE 318 8.142 -25.709 34.856 0.600 1.870
+ATOM 3103 O PHE 318 7.526 -25.261 35.814 -0.550 1.550
+ATOM 3104 N LYS 319 7.572 -26.083 33.701 -0.400 1.830
+ATOM 3105 H LYS 319 8.107 -26.465 32.947 0.250 0.800
+ATOM 3106 CA LYS 319 6.117 -25.976 33.634 0.100 2.265
+ATOM 3107 CB LYS 319 5.685 -25.304 32.332 0.000 2.235
+ATOM 3108 CG LYS 319 6.339 -23.932 32.157 0.000 2.235
+ATOM 3109 CD LYS 319 6.098 -23.339 30.772 0.000 2.235
+ATOM 3110 CE LYS 319 6.886 -22.048 30.562 0.250 2.235
+ATOM 3111 NZ LYS 319 6.720 -21.608 29.173 -0.300 1.650
+ATOM 3112 HZ1 LYS 319 5.719 -21.396 28.979 0.350 0.600
+ATOM 3113 HZ2 LYS 319 7.047 -22.370 28.541 0.350 0.600
+ATOM 3114 HZ3 LYS 319 7.291 -20.754 29.016 0.350 0.600
+ATOM 3115 C LYS 319 5.428 -27.312 33.815 0.600 1.870
+ATOM 3116 O LYS 319 4.373 -27.421 34.427 -0.550 1.550
+ATOM 3117 N GLY 320 6.112 -28.327 33.259 -0.400 1.830
+ATOM 3118 H GLY 320 6.977 -28.151 32.793 0.250 0.800
+ATOM 3119 CA GLY 320 5.617 -29.691 33.398 0.100 2.235
+ATOM 3120 C GLY 320 6.350 -30.655 32.487 0.600 1.870
+ATOM 3121 O GLY 320 7.456 -30.397 32.025 -0.550 1.550
+ATOM 3122 N PRO 321 5.666 -31.800 32.234 -0.250 1.830
+ATOM 3123 CD PRO 321 4.347 -32.153 32.756 0.100 2.235
+ATOM 3124 CA PRO 321 6.239 -32.841 31.371 0.100 2.265
+ATOM 3125 CB PRO 321 5.267 -34.010 31.576 0.000 2.235
+ATOM 3126 CG PRO 321 3.927 -33.361 31.927 0.000 2.235
+ATOM 3127 C PRO 321 6.374 -32.401 29.921 0.600 1.870
+ATOM 3128 O PRO 321 5.403 -32.196 29.202 -0.550 1.550
+ATOM 3129 N GLY 322 7.656 -32.264 29.542 -0.400 1.830
+ATOM 3130 H GLY 322 8.380 -32.416 30.213 0.250 0.800
+ATOM 3131 CA GLY 322 7.951 -31.822 28.180 0.100 2.235
+ATOM 3132 C GLY 322 8.193 -30.330 28.024 0.600 1.870
+ATOM 3133 O GLY 322 8.112 -29.788 26.928 -0.550 1.550
+ATOM 3134 N ASP 323 8.507 -29.686 29.168 -0.400 1.830
+ATOM 3135 H ASP 323 8.557 -30.178 30.038 0.250 0.800
+ATOM 3136 CA ASP 323 8.841 -28.264 29.091 0.100 2.265
+ATOM 3137 CB ASP 323 8.709 -27.635 30.486 0.000 2.235
+ATOM 3138 CG ASP 323 8.947 -26.130 30.493 0.140 1.870
+ATOM 3139 OD1 ASP 323 8.562 -25.444 29.545 -0.570 1.660
+ATOM 3140 OD2 ASP 323 9.526 -25.648 31.462 -0.570 1.660
+ATOM 3141 C ASP 323 10.208 -28.005 28.474 0.600 1.870
+ATOM 3142 O ASP 323 11.222 -28.573 28.863 -0.550 1.550
+ATOM 3143 N THR 324 10.160 -27.109 27.470 -0.400 1.830
+ATOM 3144 H THR 324 9.298 -26.654 27.245 0.250 0.800
+ATOM 3145 CA THR 324 11.384 -26.821 26.723 0.100 2.265
+ATOM 3146 CB THR 324 11.231 -27.276 25.263 0.250 2.265
+ATOM 3147 OG1 THR 324 10.305 -28.363 25.164 -0.650 1.550
+ATOM 3148 HG1 THR 324 10.633 -29.056 25.725 0.400 0.760
+ATOM 3149 CG2 THR 324 12.574 -27.680 24.651 0.000 2.165
+ATOM 3150 C THR 324 11.823 -25.360 26.809 0.600 1.870
+ATOM 3151 O THR 324 12.545 -24.840 25.966 -0.550 1.550
+ATOM 3152 N SER 325 11.340 -24.709 27.890 -0.400 1.830
+ATOM 3153 H SER 325 10.793 -25.196 28.570 0.250 0.800
+ATOM 3154 CA SER 325 11.654 -23.286 28.062 0.100 2.265
+ATOM 3155 CB SER 325 10.636 -22.622 28.993 0.250 2.235
+ATOM 3156 OG SER 325 10.691 -23.208 30.297 -0.650 1.550
+ATOM 3157 HG SER 325 10.253 -24.050 30.245 0.400 0.760
+ATOM 3158 C SER 325 13.073 -22.962 28.510 0.600 1.870
+ATOM 3159 O SER 325 13.486 -21.809 28.546 -0.550 1.550
+ATOM 3160 N ASN 326 13.801 -24.045 28.839 -0.400 1.830
+ATOM 3161 H ASN 326 13.397 -24.959 28.804 0.250 0.800
+ATOM 3162 CA ASN 326 15.212 -23.878 29.181 0.100 2.265
+ATOM 3163 CB ASN 326 15.589 -24.801 30.337 0.000 2.235
+ATOM 3164 CG ASN 326 14.935 -24.339 31.624 0.550 1.870
+ATOM 3165 OD1 ASN 326 15.352 -23.370 32.248 -0.550 1.550
+ATOM 3166 ND2 ASN 326 13.878 -25.081 31.993 -0.600 1.830
+ATOM 3167 HD21 ASN 326 13.621 -25.886 31.458 0.300 0.800
+ATOM 3168 HD22 ASN 326 13.335 -24.847 32.801 0.300 0.800
+ATOM 3169 C ASN 326 16.183 -24.085 28.028 0.600 1.870
+ATOM 3170 O ASN 326 17.376 -23.835 28.153 -0.550 1.550
+ATOM 3171 N PHE 327 15.618 -24.553 26.898 -0.400 1.830
+ATOM 3172 H PHE 327 14.633 -24.707 26.838 0.250 0.800
+ATOM 3173 CA PHE 327 16.464 -24.729 25.719 0.100 2.265
+ATOM 3174 CB PHE 327 16.163 -26.066 25.033 0.000 2.235
+ATOM 3175 CG PHE 327 16.683 -27.232 25.845 0.000 2.040
+ATOM 3176 CD1 PHE 327 17.971 -27.739 25.564 0.000 1.990
+ATOM 3177 CD2 PHE 327 15.878 -27.802 26.856 0.000 1.990
+ATOM 3178 CE1 PHE 327 18.456 -28.842 26.295 0.000 1.990
+ATOM 3179 CE2 PHE 327 16.363 -28.902 27.589 0.000 1.990
+ATOM 3180 CZ PHE 327 17.643 -29.417 27.295 0.000 1.990
+ATOM 3181 C PHE 327 16.321 -23.589 24.728 0.600 1.870
+ATOM 3182 O PHE 327 15.414 -22.770 24.814 -0.550 1.550
+ATOM 3183 N ASP 328 17.277 -23.590 23.779 -0.400 1.830
+ATOM 3184 H ASP 328 17.959 -24.320 23.757 0.250 0.800
+ATOM 3185 CA ASP 328 17.241 -22.595 22.710 0.100 2.265
+ATOM 3186 CB ASP 328 18.689 -22.262 22.308 0.000 2.235
+ATOM 3187 CG ASP 328 18.781 -21.092 21.343 0.140 1.870
+ATOM 3188 OD1 ASP 328 18.314 -20.004 21.685 -0.570 1.660
+ATOM 3189 OD2 ASP 328 19.313 -21.280 20.252 -0.570 1.660
+ATOM 3190 C ASP 328 16.391 -23.075 21.543 0.600 1.870
+ATOM 3191 O ASP 328 16.084 -24.254 21.408 -0.550 1.550
+ATOM 3192 N ASP 329 16.005 -22.089 20.714 -0.400 1.830
+ATOM 3193 H ASP 329 16.334 -21.156 20.863 0.250 0.800
+ATOM 3194 CA ASP 329 15.188 -22.421 19.551 0.100 2.265
+ATOM 3195 CB ASP 329 14.161 -21.320 19.270 0.000 2.235
+ATOM 3196 CG ASP 329 13.225 -21.159 20.452 0.140 1.870
+ATOM 3197 OD1 ASP 329 12.294 -21.955 20.572 -0.570 1.660
+ATOM 3198 OD2 ASP 329 13.431 -20.244 21.246 -0.570 1.660
+ATOM 3199 C ASP 329 16.031 -22.673 18.321 0.600 1.870
+ATOM 3200 O ASP 329 16.912 -21.898 17.965 -0.550 1.550
+ATOM 3201 N TYR 330 15.717 -23.819 17.692 -0.400 1.830
+ATOM 3202 H TYR 330 14.974 -24.396 18.028 0.250 0.800
+ATOM 3203 CA TYR 330 16.489 -24.191 16.508 0.100 2.265
+ATOM 3204 CB TYR 330 17.314 -25.456 16.776 0.000 2.235
+ATOM 3205 CG TYR 330 18.335 -25.187 17.858 0.000 2.040
+ATOM 3206 CD1 TYR 330 19.536 -24.528 17.523 0.000 1.990
+ATOM 3207 CE1 TYR 330 20.475 -24.265 18.534 0.000 1.990
+ATOM 3208 CD2 TYR 330 18.052 -25.597 19.176 0.000 1.990
+ATOM 3209 CE2 TYR 330 18.988 -25.325 20.186 0.000 1.990
+ATOM 3210 CZ TYR 330 20.190 -24.672 19.854 0.250 2.040
+ATOM 3211 OH TYR 330 21.112 -24.434 20.855 -0.650 1.550
+ATOM 3212 HH TYR 330 21.812 -23.885 20.528 0.400 0.760
+ATOM 3213 C TYR 330 15.616 -24.385 15.291 0.600 1.870
+ATOM 3214 O TYR 330 14.428 -24.671 15.388 -0.550 1.550
+ATOM 3215 N GLU 331 16.279 -24.233 14.128 -0.400 1.830
+ATOM 3216 H GLU 331 17.244 -23.970 14.119 0.250 0.800
+ATOM 3217 CA GLU 331 15.574 -24.582 12.898 0.100 2.265
+ATOM 3218 CB GLU 331 16.197 -23.860 11.701 0.000 2.235
+ATOM 3219 CG GLU 331 15.295 -23.874 10.462 0.000 2.235
+ATOM 3220 CD GLU 331 15.910 -23.018 9.373 0.140 1.870
+ATOM 3221 OE1 GLU 331 15.737 -21.801 9.415 -0.570 1.660
+ATOM 3222 OE2 GLU 331 16.553 -23.569 8.484 -0.570 1.660
+ATOM 3223 C GLU 331 15.521 -26.086 12.705 0.600 1.870
+ATOM 3224 O GLU 331 16.527 -26.761 12.518 -0.550 1.550
+ATOM 3225 N GLU 332 14.279 -26.580 12.831 -0.400 1.830
+ATOM 3226 H GLU 332 13.490 -25.967 12.861 0.250 0.800
+ATOM 3227 CA GLU 332 14.143 -28.023 12.994 0.100 2.265
+ATOM 3228 CB GLU 332 13.452 -28.349 14.321 0.000 2.235
+ATOM 3229 CG GLU 332 12.245 -27.477 14.676 0.000 2.235
+ATOM 3230 CD GLU 332 11.753 -27.862 16.053 0.140 1.870
+ATOM 3231 OE1 GLU 332 11.193 -28.947 16.188 -0.570 1.660
+ATOM 3232 OE2 GLU 332 11.932 -27.081 16.984 -0.570 1.660
+ATOM 3233 C GLU 332 13.560 -28.763 11.812 0.600 1.870
+ATOM 3234 O GLU 332 12.520 -28.424 11.261 -0.550 1.550
+ATOM 3235 N GLU 333 14.348 -29.786 11.432 -0.400 1.830
+ATOM 3236 H GLU 333 15.127 -30.044 12.004 0.250 0.800
+ATOM 3237 CA GLU 333 14.084 -30.490 10.179 0.100 2.265
+ATOM 3238 CB GLU 333 15.383 -30.604 9.373 0.000 2.235
+ATOM 3239 CG GLU 333 16.075 -29.263 9.100 0.000 2.235
+ATOM 3240 CD GLU 333 17.409 -29.506 8.415 0.140 1.870
+ATOM 3241 OE1 GLU 333 18.353 -29.915 9.093 -0.570 1.660
+ATOM 3242 OE2 GLU 333 17.498 -29.281 7.209 -0.570 1.660
+ATOM 3243 C GLU 333 13.484 -31.867 10.389 0.600 1.870
+ATOM 3244 O GLU 333 13.528 -32.429 11.478 -0.550 1.550
+ATOM 3245 N GLU 334 12.937 -32.395 9.276 -0.400 1.830
+ATOM 3246 H GLU 334 12.930 -31.881 8.418 0.250 0.800
+ATOM 3247 CA GLU 334 12.475 -33.782 9.340 0.100 2.265
+ATOM 3248 CB GLU 334 11.367 -34.062 8.310 0.000 2.235
+ATOM 3249 CG GLU 334 11.808 -33.982 6.842 0.000 2.235
+ATOM 3250 CD GLU 334 10.679 -34.452 5.941 0.140 1.870
+ATOM 3251 OE1 GLU 334 10.499 -35.662 5.806 -0.570 1.660
+ATOM 3252 OE2 GLU 334 9.993 -33.608 5.367 -0.570 1.660
+ATOM 3253 C GLU 334 13.605 -34.790 9.223 0.600 1.870
+ATOM 3254 O GLU 334 14.700 -34.488 8.761 -0.550 1.550
+ATOM 3255 N ILE 335 13.284 -36.004 9.702 -0.400 1.830
+ATOM 3256 H ILE 335 12.350 -36.196 9.999 0.250 0.800
+ATOM 3257 CA ILE 335 14.334 -37.016 9.792 0.100 2.265
+ATOM 3258 CB ILE 335 14.362 -37.701 11.176 0.000 2.265
+ATOM 3259 CG2 ILE 335 15.546 -38.674 11.258 0.000 2.165
+ATOM 3260 CG1 ILE 335 14.464 -36.695 12.333 0.000 2.235
+ATOM 3261 CD1 ILE 335 13.133 -36.125 12.834 0.000 2.165
+ATOM 3262 C ILE 335 14.217 -38.035 8.675 0.600 1.870
+ATOM 3263 O ILE 335 13.278 -38.821 8.601 -0.550 1.550
+ATOM 3264 N ARG 336 15.241 -37.965 7.801 -0.400 1.830
+ATOM 3265 H ARG 336 15.983 -37.314 7.957 0.250 0.800
+ATOM 3266 CA ARG 336 15.257 -38.899 6.680 0.100 2.265
+ATOM 3267 CB ARG 336 16.098 -38.348 5.520 0.000 2.235
+ATOM 3268 CG ARG 336 17.568 -38.089 5.871 0.000 2.235
+ATOM 3269 CD ARG 336 18.423 -37.724 4.659 0.100 2.235
+ATOM 3270 NE ARG 336 17.962 -36.491 4.021 -0.400 1.830
+ATOM 3271 HE ARG 336 17.301 -35.905 4.494 0.300 0.800
+ATOM 3272 CZ ARG 336 18.446 -36.133 2.812 0.500 1.870
+ATOM 3273 NH1 ARG 336 19.323 -36.902 2.167 -0.450 1.830
+ATOM 3274 HH11 ARG 336 19.634 -37.767 2.566 0.350 0.600
+ATOM 3275 HH12 ARG 336 19.676 -36.618 1.276 0.350 0.600
+ATOM 3276 NH2 ARG 336 18.039 -34.996 2.253 -0.450 1.830
+ATOM 3277 HH21 ARG 336 17.392 -34.403 2.733 0.350 0.600
+ATOM 3278 HH22 ARG 336 18.372 -34.728 1.350 0.350 0.600
+ATOM 3279 C ARG 336 15.713 -40.298 7.048 0.600 1.870
+ATOM 3280 O ARG 336 16.741 -40.507 7.680 -0.550 1.550
+ATOM 3281 N VAL 337 14.886 -41.253 6.592 -0.400 1.830
+ATOM 3282 H VAL 337 14.004 -41.015 6.187 0.250 0.800
+ATOM 3283 CA VAL 337 15.364 -42.632 6.571 0.100 2.265
+ATOM 3284 CB VAL 337 14.566 -43.539 7.522 0.000 2.265
+ATOM 3285 CG1 VAL 337 15.195 -44.936 7.590 0.000 2.165
+ATOM 3286 CG2 VAL 337 14.425 -42.929 8.921 0.000 2.165
+ATOM 3287 C VAL 337 15.297 -43.154 5.150 0.600 1.870
+ATOM 3288 O VAL 337 14.237 -43.206 4.536 -0.550 1.550
+ATOM 3289 N PSER 338 16.493 -43.522 4.657 -0.400 1.830
+ATOM 3290 H PSER 338 17.303 -43.459 5.240 0.250 0.800
+ATOM 3291 CA PSER 338 16.581 -44.022 3.285 0.100 2.265
+ATOM 3292 CB PSER 338 18.056 -44.142 2.884 0.000 2.235
+ATOM 3293 OG PSER 338 18.187 -44.355 1.444 -0.460 1.600
+ATOM 3294 PO4 PSER 338 18.302 -43.105 0.512 0.900 1.900
+ATOM 3295 OC1 PSER 338 18.659 -43.694 -0.876 -0.620 1.660
+ATOM 3296 OC2 PSER 338 19.529 -42.341 1.061 -0.620 1.660
+ATOM 3297 OT PSER 338 16.934 -42.294 0.580 -0.600 1.550
+ATOM 3298 HT PSER 338 16.461 -42.377 -0.236 0.400 0.800
+ATOM 3299 C PSER 338 15.860 -45.341 3.088 0.600 1.870
+ATOM 3300 O PSER 338 15.685 -46.118 4.017 -0.550 1.550
+ATOM 3301 N ILE 339 15.440 -45.552 1.828 -0.400 1.830
+ATOM 3302 H ILE 339 15.629 -44.867 1.123 0.250 0.800
+ATOM 3303 CA ILE 339 14.838 -46.852 1.525 0.100 2.265
+ATOM 3304 CB ILE 339 13.825 -46.730 0.380 0.000 2.265
+ATOM 3305 CG2 ILE 339 12.676 -45.820 0.831 0.000 2.165
+ATOM 3306 CG1 ILE 339 14.476 -46.219 -0.910 0.000 2.235
+ATOM 3307 CD1 ILE 339 13.491 -46.145 -2.080 0.000 2.165
+ATOM 3308 C ILE 339 15.836 -47.981 1.278 0.600 1.870
+ATOM 3309 O ILE 339 15.475 -49.142 1.128 -0.550 1.550
+ATOM 3310 N ASN 340 17.121 -47.575 1.291 -0.400 1.830
+ATOM 3311 H ASN 340 17.346 -46.603 1.352 0.250 0.800
+ATOM 3312 CA ASN 340 18.202 -48.558 1.274 0.100 2.265
+ATOM 3313 CB ASN 340 18.757 -48.783 -0.146 0.000 2.235
+ATOM 3314 CG ASN 340 19.000 -47.517 -0.966 0.550 1.870
+ATOM 3315 OD1 ASN 340 18.784 -47.516 -2.171 -0.550 1.550
+ATOM 3316 ND2 ASN 340 19.467 -46.452 -0.290 -0.600 1.830
+ATOM 3317 HD21 ASN 340 19.650 -45.598 -0.782 0.300 0.800
+ATOM 3318 HD22 ASN 340 19.625 -46.447 0.700 0.300 0.800
+ATOM 3319 C ASN 340 19.296 -48.224 2.271 0.600 1.870
+ATOM 3320 O ASN 340 19.393 -47.108 2.764 -0.550 1.550
+ATOM 3321 N GLU 341 20.103 -49.260 2.563 -0.400 1.830
+ATOM 3322 H GLU 341 20.038 -50.117 2.053 0.250 0.800
+ATOM 3323 CA GLU 341 21.106 -49.077 3.610 0.100 2.265
+ATOM 3324 CB GLU 341 21.540 -50.431 4.182 0.000 2.235
+ATOM 3325 CG GLU 341 22.393 -50.290 5.449 0.000 2.235
+ATOM 3326 CD GLU 341 22.840 -51.651 5.933 0.140 1.870
+ATOM 3327 OE1 GLU 341 22.257 -52.146 6.893 -0.570 1.660
+ATOM 3328 OE2 GLU 341 23.772 -52.208 5.355 -0.570 1.660
+ATOM 3329 C GLU 341 22.305 -48.249 3.192 0.600 1.870
+ATOM 3330 O GLU 341 22.943 -48.486 2.174 -0.550 1.550
+ATOM 3331 N LYS 342 22.578 -47.268 4.069 -0.400 1.830
+ATOM 3332 H LYS 342 21.962 -47.110 4.841 0.250 0.800
+ATOM 3333 CA LYS 342 23.835 -46.539 3.960 0.100 2.265
+ATOM 3334 CB LYS 342 23.575 -45.029 3.996 0.000 2.235
+ATOM 3335 CG LYS 342 22.673 -44.537 2.859 0.000 2.235
+ATOM 3336 CD LYS 342 23.331 -44.662 1.481 0.000 2.235
+ATOM 3337 CE LYS 342 22.430 -44.187 0.338 0.250 2.235
+ATOM 3338 NZ LYS 342 22.053 -42.780 0.541 -0.300 1.650
+ATOM 3339 HZ1 LYS 342 22.889 -42.163 0.583 0.350 0.600
+ATOM 3340 HZ2 LYS 342 21.526 -42.696 1.435 0.350 0.600
+ATOM 3341 HZ3 LYS 342 21.415 -42.476 -0.224 0.350 0.600
+ATOM 3342 C LYS 342 24.781 -46.954 5.067 0.600 1.870
+ATOM 3343 O LYS 342 24.394 -47.071 6.224 -0.550 1.550
+ATOM 3344 N CYS 343 26.044 -47.179 4.642 -0.400 1.830
+ATOM 3345 H CYS 343 26.238 -47.096 3.664 0.250 0.800
+ATOM 3346 CA CYS 343 27.151 -47.387 5.587 0.100 2.265
+ATOM 3347 CB CYS 343 27.707 -46.033 6.040 0.190 2.235
+ATOM 3348 SG CYS 343 28.195 -45.001 4.635 -0.300 1.890
+ATOM 3349 HG CYS 343 29.139 -45.631 3.931 0.110 0.800
+ATOM 3350 C CYS 343 26.914 -48.321 6.770 0.600 1.870
+ATOM 3351 O CYS 343 27.220 -48.011 7.916 -0.550 1.550
+ATOM 3352 N GLY 344 26.335 -49.489 6.427 -0.400 1.830
+ATOM 3353 H GLY 344 26.165 -49.704 5.465 0.250 0.800
+ATOM 3354 CA GLY 344 26.006 -50.454 7.478 0.100 2.235
+ATOM 3355 C GLY 344 27.201 -51.231 7.991 0.600 1.870
+ATOM 3356 O GLY 344 27.343 -51.486 9.180 -0.550 1.550
+ATOM 3357 N LYS 345 28.078 -51.565 7.023 -0.400 1.830
+ATOM 3358 H LYS 345 27.876 -51.335 6.071 0.250 0.800
+ATOM 3359 CA LYS 345 29.335 -52.226 7.378 0.100 2.265
+ATOM 3360 CB LYS 345 30.016 -52.761 6.113 0.000 2.235
+ATOM 3361 CG LYS 345 31.140 -53.756 6.420 0.000 2.235
+ATOM 3362 CD LYS 345 30.622 -54.977 7.181 0.000 2.235
+ATOM 3363 CE LYS 345 31.748 -55.857 7.721 0.250 2.235
+ATOM 3364 NZ LYS 345 31.157 -56.995 8.437 -0.300 1.650
+ATOM 3365 HZ1 LYS 345 30.773 -57.673 7.747 0.350 0.600
+ATOM 3366 HZ2 LYS 345 30.391 -56.651 9.051 0.350 0.600
+ATOM 3367 HZ3 LYS 345 31.884 -57.463 9.015 0.350 0.600
+ATOM 3368 C LYS 345 30.284 -51.374 8.213 0.600 1.870
+ATOM 3369 O LYS 345 31.013 -51.861 9.070 -0.550 1.550
+ATOM 3370 N GLU 346 30.195 -50.058 7.944 -0.400 1.830
+ATOM 3371 H GLU 346 29.580 -49.743 7.221 0.250 0.800
+ATOM 3372 CA GLU 346 30.917 -49.086 8.767 0.100 2.265
+ATOM 3373 CB GLU 346 30.847 -47.688 8.141 0.000 2.235
+ATOM 3374 CG GLU 346 31.764 -47.429 6.932 0.000 2.235
+ATOM 3375 CD GLU 346 31.286 -48.042 5.619 0.140 1.870
+ATOM 3376 OE1 GLU 346 30.159 -48.526 5.536 -0.570 1.660
+ATOM 3377 OE2 GLU 346 32.061 -48.021 4.664 -0.570 1.660
+ATOM 3378 C GLU 346 30.411 -49.025 10.198 0.600 1.870
+ATOM 3379 O GLU 346 31.169 -48.867 11.146 -0.550 1.550
+ATOM 3380 N PHE 347 29.077 -49.177 10.302 -0.400 1.830
+ATOM 3381 H PHE 347 28.517 -49.307 9.482 0.250 0.800
+ATOM 3382 CA PHE 347 28.473 -49.165 11.634 0.100 2.265
+ATOM 3383 CB PHE 347 27.392 -48.082 11.714 0.000 2.235
+ATOM 3384 CG PHE 347 28.004 -46.708 11.542 0.000 2.040
+ATOM 3385 CD1 PHE 347 27.858 -46.030 10.311 0.000 1.990
+ATOM 3386 CD2 PHE 347 28.709 -46.124 12.617 0.000 1.990
+ATOM 3387 CE1 PHE 347 28.427 -44.752 10.153 0.000 1.990
+ATOM 3388 CE2 PHE 347 29.277 -44.845 12.461 0.000 1.990
+ATOM 3389 CZ PHE 347 29.130 -44.171 11.230 0.000 1.990
+ATOM 3390 C PHE 347 27.938 -50.517 12.067 0.600 1.870
+ATOM 3391 O PHE 347 26.770 -50.675 12.410 -0.550 1.550
+ATOM 3392 N THR 348 28.866 -51.496 12.046 -0.400 1.830
+ATOM 3393 H THR 348 29.808 -51.278 11.783 0.250 0.800
+ATOM 3394 CA THR 348 28.492 -52.845 12.482 0.100 2.265
+ATOM 3395 CB THR 348 29.547 -53.868 12.026 0.250 2.265
+ATOM 3396 OG1 THR 348 29.698 -53.821 10.605 -0.650 1.550
+ATOM 3397 HG1 THR 348 29.943 -52.933 10.380 0.400 0.760
+ATOM 3398 CG2 THR 348 29.233 -55.304 12.462 0.000 2.165
+ATOM 3399 C THR 348 28.235 -52.945 13.982 0.600 1.870
+ATOM 3400 O THR 348 27.215 -53.463 14.419 -0.550 1.550
+ATOM 3401 N GLU 349 29.211 -52.398 14.738 -0.400 1.830
+ATOM 3402 H GLU 349 30.000 -51.968 14.299 0.250 0.800
+ATOM 3403 CA GLU 349 29.138 -52.474 16.202 0.100 2.265
+ATOM 3404 CB GLU 349 30.529 -52.272 16.807 0.000 2.235
+ATOM 3405 CG GLU 349 31.572 -53.280 16.318 0.000 2.235
+ATOM 3406 CD GLU 349 32.924 -52.937 16.915 0.140 1.870
+ATOM 3407 OE1 GLU 349 33.532 -51.965 16.470 -0.570 1.660
+ATOM 3408 OE2 GLU 349 33.364 -53.642 17.823 -0.570 1.660
+ATOM 3409 C GLU 349 28.153 -51.542 16.896 0.600 1.870
+ATOM 3410 O GLU 349 28.076 -51.508 18.119 -0.550 1.550
+ATOM 3411 N PHEC 350 27.411 -50.781 16.067 -0.400 1.830
+ATOM 3412 H PHEC 350 27.515 -50.856 15.075 0.250 0.800
+ATOM 3413 CA PHEC 350 26.404 -49.896 16.648 0.150 2.265
+ATOM 3414 CB PHEC 350 26.096 -48.742 15.681 0.000 2.235
+ATOM 3415 CG PHEC 350 25.573 -47.548 16.447 0.000 2.040
+ATOM 3416 CD1 PHEC 350 24.189 -47.427 16.701 0.000 1.990
+ATOM 3417 CD2 PHEC 350 26.491 -46.579 16.905 0.000 1.990
+ATOM 3418 CE1 PHEC 350 23.716 -46.332 17.448 0.000 1.990
+ATOM 3419 CE2 PHEC 350 26.021 -45.480 17.647 0.000 1.990
+ATOM 3420 CZ PHEC 350 24.639 -45.373 17.919 0.000 1.990
+ATOM 3421 C PHEC 350 25.135 -50.611 17.103 0.140 1.870
+ATOM 3422 OCT1 PHEC 350 24.695 -51.537 16.423 -0.570 1.660
+ATOM 3423 OCT2 PHEC 350 24.599 -50.246 18.147 -0.570 1.660
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/bx6_7_bin_apbs.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/bx6_7_bin_apbs.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..6462c78ab8d742a7e541596366df956ef6d3c483
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/bx6_7_bin_apbs.pqr
@@ -0,0 +1,3470 @@
+ATOM 1 N GLNN 12 38.274 -43.881 53.562 -0.350 1.650
+ATOM 2 HT1 GLNN 12 37.327 -43.721 53.242 0.150 0.800
+ATOM 3 HT2 GLNN 12 38.613 -43.010 53.950 0.150 0.800
+ATOM 4 CA GLNN 12 39.120 -44.269 52.420 0.000 2.265
+ATOM 5 CB GLNN 12 40.583 -43.936 52.727 0.000 2.235
+ATOM 6 CG GLNN 12 41.493 -43.882 51.497 0.000 2.235
+ATOM 7 CD GLNN 12 42.809 -43.252 51.896 0.550 1.870
+ATOM 8 OE1 GLNN 12 43.436 -43.610 52.888 -0.550 1.550
+ATOM 9 NE2 GLNN 12 43.188 -42.263 51.070 -0.600 1.830
+ATOM 10 HE21 GLNN 12 42.644 -42.019 50.267 0.300 0.800
+ATOM 11 HE22 GLNN 12 44.022 -41.744 51.254 0.300 0.800
+ATOM 12 C GLNN 12 38.910 -45.716 51.997 0.600 1.870
+ATOM 13 O GLNN 12 38.985 -46.073 50.827 -0.550 1.550
+ATOM 14 N GLU 13 38.590 -46.532 53.020 -0.400 1.830
+ATOM 15 H GLU 13 38.578 -46.166 53.949 0.250 0.800
+ATOM 16 CA GLU 13 38.216 -47.922 52.767 0.100 2.265
+ATOM 17 CB GLU 13 38.141 -48.648 54.111 0.000 2.235
+ATOM 18 CG GLU 13 37.910 -50.161 54.040 0.000 2.235
+ATOM 19 CD GLU 13 38.137 -50.763 55.410 0.140 1.870
+ATOM 20 OE1 GLU 13 37.206 -50.764 56.215 -0.570 1.660
+ATOM 21 OE2 GLU 13 39.246 -51.226 55.665 -0.570 1.660
+ATOM 22 C GLU 13 36.946 -48.070 51.944 0.600 1.870
+ATOM 23 O GLU 13 36.805 -48.955 51.109 -0.550 1.550
+ATOM 24 N SER 14 36.038 -47.110 52.202 -0.400 1.830
+ATOM 25 H SER 14 36.224 -46.435 52.916 0.250 0.800
+ATOM 26 CA SER 14 34.780 -47.062 51.460 0.100 2.265
+ATOM 27 CB SER 14 33.863 -46.003 52.076 0.250 2.235
+ATOM 28 OG SER 14 33.817 -46.177 53.495 -0.650 1.550
+ATOM 29 HG SER 14 33.586 -47.083 53.646 0.400 0.760
+ATOM 30 C SER 14 34.933 -46.815 49.969 0.600 1.870
+ATOM 31 O SER 14 34.298 -47.458 49.142 -0.550 1.550
+ATOM 32 N VAL 15 35.822 -45.843 49.667 -0.400 1.830
+ATOM 33 H VAL 15 36.358 -45.409 50.391 0.250 0.800
+ATOM 34 CA VAL 15 35.978 -45.449 48.265 0.100 2.265
+ATOM 35 CB VAL 15 36.507 -44.002 48.166 0.000 2.265
+ATOM 36 CG1 VAL 15 37.969 -43.865 48.606 0.000 2.165
+ATOM 37 CG2 VAL 15 36.249 -43.397 46.781 0.000 2.165
+ATOM 38 C VAL 15 36.761 -46.420 47.385 0.600 1.870
+ATOM 39 O VAL 15 36.531 -46.525 46.186 -0.550 1.550
+ATOM 40 N LYS 16 37.683 -47.156 48.045 -0.400 1.830
+ATOM 41 H LYS 16 37.823 -47.049 49.031 0.250 0.800
+ATOM 42 CA LYS 16 38.434 -48.146 47.267 0.100 2.265
+ATOM 43 CB LYS 16 39.704 -48.580 48.015 0.000 2.235
+ATOM 44 CG LYS 16 39.446 -49.441 49.255 0.000 2.235
+ATOM 45 CD LYS 16 40.691 -49.808 50.057 0.000 2.235
+ATOM 46 CE LYS 16 40.325 -50.719 51.229 0.250 2.235
+ATOM 47 NZ LYS 16 41.476 -50.882 52.125 -0.300 1.650
+ATOM 48 HZ1 LYS 16 41.792 -49.942 52.438 0.350 0.600
+ATOM 49 HZ2 LYS 16 42.250 -51.355 51.617 0.350 0.600
+ATOM 50 HZ3 LYS 16 41.188 -51.451 52.949 0.350 0.600
+ATOM 51 C LYS 16 37.611 -49.341 46.799 0.600 1.870
+ATOM 52 O LYS 16 37.905 -49.970 45.791 -0.550 1.550
+ATOM 53 N GLU 17 36.541 -49.603 47.581 -0.400 1.830
+ATOM 54 H GLU 17 36.354 -49.052 48.395 0.250 0.800
+ATOM 55 CA GLU 17 35.613 -50.657 47.178 0.100 2.265
+ATOM 56 CB GLU 17 35.012 -51.329 48.414 0.000 2.235
+ATOM 57 CG GLU 17 36.087 -52.041 49.243 0.000 2.235
+ATOM 58 CD GLU 17 35.478 -52.700 50.466 0.140 1.870
+ATOM 59 OE1 GLU 17 34.571 -53.516 50.308 -0.570 1.660
+ATOM 60 OE2 GLU 17 35.918 -52.398 51.572 -0.570 1.660
+ATOM 61 C GLU 17 34.532 -50.184 46.223 0.600 1.870
+ATOM 62 O GLU 17 34.029 -50.935 45.395 -0.550 1.550
+ATOM 63 N PHE 18 34.226 -48.875 46.359 -0.400 1.830
+ATOM 64 H PHE 18 34.646 -48.341 47.094 0.250 0.800
+ATOM 65 CA PHE 18 33.290 -48.240 45.431 0.100 2.265
+ATOM 66 CB PHE 18 32.976 -46.812 45.915 0.000 2.235
+ATOM 67 CG PHE 18 32.033 -46.098 44.968 0.000 2.040
+ATOM 68 CD1 PHE 18 30.731 -46.605 44.757 0.000 1.990
+ATOM 69 CD2 PHE 18 32.487 -44.944 44.293 0.000 1.990
+ATOM 70 CE1 PHE 18 29.885 -45.967 43.830 0.000 1.990
+ATOM 71 CE2 PHE 18 31.640 -44.304 43.367 0.000 1.990
+ATOM 72 CZ PHE 18 30.353 -44.832 43.135 0.000 1.990
+ATOM 73 C PHE 18 33.780 -48.243 43.993 0.600 1.870
+ATOM 74 O PHE 18 33.075 -48.631 43.071 -0.550 1.550
+ATOM 75 N LEU 19 35.040 -47.789 43.858 -0.400 1.830
+ATOM 76 H LEU 19 35.574 -47.554 44.670 0.250 0.800
+ATOM 77 CA LEU 19 35.610 -47.695 42.515 0.100 2.265
+ATOM 78 CB LEU 19 36.731 -46.657 42.487 0.000 2.235
+ATOM 79 CG LEU 19 36.209 -45.238 42.725 0.000 2.265
+ATOM 80 CD1 LEU 19 37.342 -44.215 42.799 0.000 2.165
+ATOM 81 CD2 LEU 19 35.168 -44.833 41.678 0.000 2.165
+ATOM 82 C LEU 19 36.055 -49.016 41.916 0.600 1.870
+ATOM 83 O LEU 19 36.155 -49.162 40.704 -0.550 1.550
+ATOM 84 N ALA 20 36.271 -49.983 42.837 -0.400 1.830
+ATOM 85 H ALA 20 36.213 -49.766 43.812 0.250 0.800
+ATOM 86 CA ALA 20 36.536 -51.354 42.405 0.100 2.265
+ATOM 87 CB ALA 20 36.913 -52.230 43.604 0.000 2.165
+ATOM 88 C ALA 20 35.372 -51.990 41.665 0.600 1.870
+ATOM 89 O ALA 20 35.503 -52.407 40.521 -0.550 1.550
+ATOM 90 N LYS 21 34.219 -52.012 42.365 -0.400 1.830
+ATOM 91 H LYS 21 34.193 -51.642 43.294 0.250 0.800
+ATOM 92 CA LYS 21 33.015 -52.576 41.748 0.100 2.265
+ATOM 93 CB LYS 21 31.937 -52.807 42.804 0.000 2.235
+ATOM 94 CG LYS 21 32.336 -53.894 43.802 0.000 2.235
+ATOM 95 CD LYS 21 31.297 -54.079 44.905 0.000 2.235
+ATOM 96 CE LYS 21 31.687 -55.165 45.908 0.250 2.235
+ATOM 97 NZ LYS 21 30.657 -55.246 46.952 -0.300 1.650
+ATOM 98 HZ1 LYS 21 30.993 -55.851 47.728 0.350 0.600
+ATOM 99 HZ2 LYS 21 29.781 -55.644 46.558 0.350 0.600
+ATOM 100 HZ3 LYS 21 30.472 -54.288 47.313 0.350 0.600
+ATOM 101 C LYS 21 32.460 -51.778 40.586 0.600 1.870
+ATOM 102 O LYS 21 31.886 -52.323 39.652 -0.550 1.550
+ATOM 103 N ALA 22 32.698 -50.455 40.673 -0.400 1.830
+ATOM 104 H ALA 22 33.123 -50.087 41.500 0.250 0.800
+ATOM 105 CA ALA 22 32.327 -49.581 39.560 0.100 2.265
+ATOM 106 CB ALA 22 32.595 -48.124 39.932 0.000 2.165
+ATOM 107 C ALA 22 33.056 -49.897 38.264 0.600 1.870
+ATOM 108 O ALA 22 32.492 -49.849 37.177 -0.550 1.550
+ATOM 109 N LYS 23 34.343 -50.259 38.446 -0.400 1.830
+ATOM 110 H LYS 23 34.744 -50.246 39.364 0.250 0.800
+ATOM 111 CA LYS 23 35.127 -50.695 37.292 0.100 2.265
+ATOM 112 CB LYS 23 36.621 -50.609 37.606 0.000 2.235
+ATOM 113 CG LYS 23 37.477 -50.337 36.368 0.000 2.235
+ATOM 114 CD LYS 23 38.971 -50.345 36.688 0.000 2.235
+ATOM 115 CE LYS 23 39.817 -49.901 35.496 0.250 2.235
+ATOM 116 NZ LYS 23 41.245 -50.009 35.826 -0.300 1.650
+ATOM 117 HZ1 LYS 23 41.448 -49.494 36.707 0.350 0.600
+ATOM 118 HZ2 LYS 23 41.804 -49.595 35.049 0.350 0.600
+ATOM 119 HZ3 LYS 23 41.489 -51.013 35.946 0.350 0.600
+ATOM 120 C LYS 23 34.761 -52.074 36.764 0.600 1.870
+ATOM 121 O LYS 23 34.895 -52.361 35.582 -0.550 1.550
+ATOM 122 N GLU 24 34.262 -52.912 37.700 -0.400 1.830
+ATOM 123 H GLU 24 34.162 -52.599 38.646 0.250 0.800
+ATOM 124 CA GLU 24 33.800 -54.243 37.293 0.100 2.265
+ATOM 125 CB GLU 24 33.534 -55.122 38.519 0.000 2.235
+ATOM 126 CG GLU 24 34.794 -55.422 39.338 0.000 2.235
+ATOM 127 CD GLU 24 34.452 -56.318 40.514 0.140 1.870
+ATOM 128 OE1 GLU 24 34.285 -57.518 40.309 -0.570 1.660
+ATOM 129 OE2 GLU 24 34.359 -55.814 41.632 -0.570 1.660
+ATOM 130 C GLU 24 32.582 -54.216 36.382 0.600 1.870
+ATOM 131 O GLU 24 32.455 -54.990 35.441 -0.550 1.550
+ATOM 132 N ASP 25 31.698 -53.249 36.692 -0.400 1.830
+ATOM 133 H ASP 25 31.867 -52.643 37.469 0.250 0.800
+ATOM 134 CA ASP 25 30.512 -53.078 35.853 0.100 2.265
+ATOM 135 CB ASP 25 29.430 -52.287 36.596 0.000 2.235
+ATOM 136 CG ASP 25 28.870 -53.038 37.799 0.140 1.870
+ATOM 137 OD1 ASP 25 29.168 -54.222 37.972 -0.570 1.660
+ATOM 138 OD2 ASP 25 28.128 -52.423 38.564 -0.570 1.660
+ATOM 139 C ASP 25 30.804 -52.422 34.520 0.600 1.870
+ATOM 140 O ASP 25 30.239 -52.769 33.489 -0.550 1.550
+ATOM 141 N PHE 26 31.757 -51.472 34.598 -0.400 1.830
+ATOM 142 H PHE 26 32.133 -51.242 35.496 0.250 0.800
+ATOM 143 CA PHE 26 32.240 -50.791 33.397 0.100 2.265
+ATOM 144 CB PHE 26 33.311 -49.769 33.799 0.000 2.235
+ATOM 145 CG PHE 26 33.878 -49.025 32.608 0.000 2.040
+ATOM 146 CD1 PHE 26 33.056 -48.132 31.886 0.000 1.990
+ATOM 147 CD2 PHE 26 35.228 -49.230 32.249 0.000 1.990
+ATOM 148 CE1 PHE 26 33.595 -47.425 30.793 0.000 1.990
+ATOM 149 CE2 PHE 26 35.767 -48.526 31.156 0.000 1.990
+ATOM 150 CZ PHE 26 34.947 -47.626 30.443 0.000 1.990
+ATOM 151 C PHE 26 32.767 -51.742 32.339 0.600 1.870
+ATOM 152 O PHE 26 32.348 -51.718 31.190 -0.550 1.550
+ATOM 153 N LEU 27 33.702 -52.589 32.811 -0.400 1.830
+ATOM 154 H LEU 27 33.942 -52.555 33.781 0.250 0.800
+ATOM 155 CA LEU 27 34.370 -53.541 31.925 0.100 2.265
+ATOM 156 CB LEU 27 35.554 -54.187 32.647 0.000 2.235
+ATOM 157 CG LEU 27 36.644 -53.167 33.002 0.000 2.265
+ATOM 158 CD1 LEU 27 37.730 -53.763 33.898 0.000 2.165
+ATOM 159 CD2 LEU 27 37.233 -52.506 31.757 0.000 2.165
+ATOM 160 C LEU 27 33.459 -54.590 31.323 0.600 1.870
+ATOM 161 O LEU 27 33.648 -55.030 30.200 -0.550 1.550
+ATOM 162 N LYS 28 32.432 -54.934 32.119 -0.400 1.830
+ATOM 163 H LYS 28 32.351 -54.517 33.026 0.250 0.800
+ATOM 164 CA LYS 28 31.438 -55.909 31.678 0.100 2.265
+ATOM 165 CB LYS 28 30.550 -56.176 32.882 0.000 2.235
+ATOM 166 CG LYS 28 29.969 -57.578 33.040 0.000 2.235
+ATOM 167 CD LYS 28 29.380 -57.683 34.449 0.000 2.235
+ATOM 168 CE LYS 28 30.467 -57.502 35.517 0.250 2.235
+ATOM 169 NZ LYS 28 29.857 -57.124 36.799 -0.300 1.650
+ATOM 170 HZ1 LYS 28 29.029 -57.727 36.972 0.350 0.600
+ATOM 171 HZ2 LYS 28 29.565 -56.125 36.758 0.350 0.600
+ATOM 172 HZ3 LYS 28 30.546 -57.245 37.570 0.350 0.600
+ATOM 173 C LYS 28 30.635 -55.468 30.464 0.600 1.870
+ATOM 174 O LYS 28 30.490 -56.183 29.479 -0.550 1.550
+ATOM 175 N LYS 29 30.149 -54.215 30.592 -0.400 1.830
+ATOM 176 H LYS 29 30.335 -53.698 31.427 0.250 0.800
+ATOM 177 CA LYS 29 29.434 -53.586 29.480 0.100 2.265
+ATOM 178 CB LYS 29 28.668 -52.349 29.952 0.000 2.235
+ATOM 179 CG LYS 29 27.795 -52.524 31.197 0.000 2.235
+ATOM 180 CD LYS 29 26.541 -53.368 30.980 0.000 2.235
+ATOM 181 CE LYS 29 25.734 -53.483 32.276 0.250 2.235
+ATOM 182 NZ LYS 29 24.479 -54.207 32.028 -0.300 1.650
+ATOM 183 HZ1 LYS 29 24.683 -55.093 31.525 0.350 0.600
+ATOM 184 HZ2 LYS 29 23.847 -53.617 31.450 0.350 0.600
+ATOM 185 HZ3 LYS 29 24.015 -54.419 32.935 0.350 0.600
+ATOM 186 C LYS 29 30.336 -53.182 28.325 0.600 1.870
+ATOM 187 O LYS 29 29.911 -53.084 27.183 -0.550 1.550
+ATOM 188 N TRP 30 31.615 -52.957 28.688 -0.400 1.830
+ATOM 189 H TRP 30 31.874 -53.040 29.651 0.250 0.800
+ATOM 190 CA TRP 30 32.634 -52.616 27.695 0.100 2.265
+ATOM 191 CB TRP 30 33.894 -52.157 28.433 0.000 2.235
+ATOM 192 CG TRP 30 34.859 -51.413 27.542 -0.030 2.040
+ATOM 193 CD2 TRP 30 34.803 -50.029 27.137 0.100 2.040
+ATOM 194 CE2 TRP 30 35.965 -49.776 26.334 -0.040 2.040
+ATOM 195 CE3 TRP 30 33.880 -48.993 27.388 -0.030 1.990
+ATOM 196 CD1 TRP 30 36.035 -51.919 26.965 0.060 2.100
+ATOM 197 NE1 TRP 30 36.689 -50.960 26.257 -0.360 1.720
+ATOM 198 HE1 TRP 30 37.535 -51.081 25.777 0.300 0.800
+ATOM 199 CZ2 TRP 30 36.182 -48.489 25.797 0.000 1.990
+ATOM 200 CZ3 TRP 30 34.107 -47.711 26.845 0.000 1.990
+ATOM 201 CH2 TRP 30 35.250 -47.459 26.053 0.000 1.990
+ATOM 202 C TRP 30 32.926 -53.753 26.732 0.600 1.870
+ATOM 203 O TRP 30 33.001 -53.562 25.526 -0.550 1.550
+ATOM 204 N GLU 31 33.058 -54.954 27.332 -0.400 1.830
+ATOM 205 H GLU 31 32.925 -55.026 28.322 0.250 0.800
+ATOM 206 CA GLU 31 33.310 -56.152 26.531 0.100 2.265
+ATOM 207 CB GLU 31 33.658 -57.330 27.439 0.000 2.235
+ATOM 208 CG GLU 31 34.970 -57.161 28.210 0.000 2.235
+ATOM 209 CD GLU 31 35.071 -58.256 29.255 0.140 1.870
+ATOM 210 OE1 GLU 31 34.564 -58.057 30.357 -0.570 1.660
+ATOM 211 OE2 GLU 31 35.656 -59.299 28.963 -0.570 1.660
+ATOM 212 C GLU 31 32.142 -56.518 25.642 0.600 1.870
+ATOM 213 O GLU 31 32.283 -56.748 24.447 -0.550 1.550
+ATOM 214 N THR 32 30.965 -56.530 26.295 -0.400 1.830
+ATOM 215 H THR 32 30.928 -56.369 27.283 0.250 0.800
+ATOM 216 CA THR 32 29.747 -56.809 25.536 0.100 2.265
+ATOM 217 CB THR 32 29.175 -58.179 25.917 0.250 2.265
+ATOM 218 OG1 THR 32 28.963 -58.259 27.332 -0.650 1.550
+ATOM 219 HG1 THR 32 29.814 -58.155 27.736 0.400 0.760
+ATOM 220 CG2 THR 32 30.049 -59.338 25.431 0.000 2.165
+ATOM 221 C THR 32 28.679 -55.732 25.677 0.600 1.870
+ATOM 222 O THR 32 27.767 -55.838 26.493 -0.550 1.550
+ATOM 223 N PRO 33 28.810 -54.673 24.829 -0.250 1.830
+ATOM 224 CD PRO 33 29.899 -54.378 23.905 0.100 2.235
+ATOM 225 CA PRO 33 27.761 -53.649 24.789 0.100 2.265
+ATOM 226 CB PRO 33 28.385 -52.523 23.948 0.000 2.235
+ATOM 227 CG PRO 33 29.871 -52.860 23.833 0.000 2.235
+ATOM 228 C PRO 33 26.484 -54.167 24.154 0.600 1.870
+ATOM 229 O PRO 33 26.493 -55.109 23.369 -0.550 1.550
+ATOM 230 N SER 34 25.381 -53.481 24.510 -0.400 1.830
+ATOM 231 H SER 34 25.443 -52.721 25.160 0.250 0.800
+ATOM 232 CA SER 34 24.151 -53.775 23.772 0.100 2.265
+ATOM 233 CB SER 34 22.922 -53.301 24.558 0.250 2.235
+ATOM 234 OG SER 34 21.721 -53.765 23.927 -0.650 1.550
+ATOM 235 HG SER 34 21.700 -53.387 23.058 0.400 0.760
+ATOM 236 C SER 34 24.173 -53.157 22.386 0.600 1.870
+ATOM 237 O SER 34 24.775 -52.112 22.167 -0.550 1.550
+ATOM 238 N GLN 35 23.499 -53.859 21.455 -0.400 1.830
+ATOM 239 H GLN 35 23.009 -54.698 21.692 0.250 0.800
+ATOM 240 CA GLN 35 23.454 -53.306 20.102 0.100 2.265
+ATOM 241 CB GLN 35 23.508 -54.432 19.055 0.000 2.235
+ATOM 242 CG GLN 35 24.663 -55.424 19.227 0.000 2.235
+ATOM 243 CD GLN 35 25.993 -54.744 18.988 0.550 1.870
+ATOM 244 OE1 GLN 35 26.229 -54.120 17.960 -0.550 1.550
+ATOM 245 NE2 GLN 35 26.863 -54.920 19.997 -0.600 1.830
+ATOM 246 HE21 GLN 35 26.611 -55.454 20.806 0.300 0.800
+ATOM 247 HE22 GLN 35 27.777 -54.520 19.943 0.300 0.800
+ATOM 248 C GLN 35 22.257 -52.387 19.906 0.600 1.870
+ATOM 249 O GLN 35 22.343 -51.178 20.092 -0.550 1.550
+ATOM 250 N ASN 36 21.125 -53.031 19.554 -0.400 1.830
+ATOM 251 H ASN 36 21.086 -54.026 19.459 0.250 0.800
+ATOM 252 CA ASN 36 19.899 -52.255 19.395 0.100 2.265
+ATOM 253 CB ASN 36 19.310 -52.431 17.989 0.000 2.235
+ATOM 254 CG ASN 36 20.167 -51.783 16.914 0.550 1.870
+ATOM 255 OD1 ASN 36 21.212 -51.191 17.156 -0.550 1.550
+ATOM 256 ND2 ASN 36 19.647 -51.919 15.684 -0.600 1.830
+ATOM 257 HD21 ASN 36 18.788 -52.414 15.550 0.300 0.800
+ATOM 258 HD22 ASN 36 20.114 -51.532 14.889 0.300 0.800
+ATOM 259 C ASN 36 18.869 -52.655 20.428 0.600 1.870
+ATOM 260 O ASN 36 18.805 -53.802 20.855 -0.550 1.550
+ATOM 261 N THR 37 18.056 -51.648 20.797 -0.400 1.830
+ATOM 262 H THR 37 18.262 -50.718 20.489 0.250 0.800
+ATOM 263 CA THR 37 16.966 -51.944 21.731 0.100 2.265
+ATOM 264 CB THR 37 17.477 -51.845 23.183 0.250 2.265
+ATOM 265 OG1 THR 37 16.488 -52.304 24.108 -0.650 1.550
+ATOM 266 HG1 THR 37 15.716 -51.768 23.974 0.400 0.760
+ATOM 267 CG2 THR 37 17.965 -50.444 23.550 0.000 2.165
+ATOM 268 C THR 37 15.685 -51.136 21.509 0.600 1.870
+ATOM 269 O THR 37 14.766 -51.154 22.319 -0.550 1.550
+ATOM 270 N ALA 38 15.671 -50.430 20.358 -0.400 1.830
+ATOM 271 H ALA 38 16.449 -50.451 19.734 0.250 0.800
+ATOM 272 CA ALA 38 14.498 -49.621 20.033 0.100 2.265
+ATOM 273 CB ALA 38 14.556 -48.269 20.749 0.000 2.165
+ATOM 274 C ALA 38 14.368 -49.381 18.545 0.600 1.870
+ATOM 275 O ALA 38 15.218 -49.771 17.757 -0.550 1.550
+ATOM 276 N GLN 39 13.247 -48.719 18.199 -0.400 1.830
+ATOM 277 H GLN 39 12.587 -48.448 18.900 0.250 0.800
+ATOM 278 CA GLN 39 13.017 -48.361 16.800 0.100 2.265
+ATOM 279 CB GLN 39 11.957 -49.276 16.184 0.000 2.235
+ATOM 280 CG GLN 39 12.471 -50.706 15.991 0.000 2.235
+ATOM 281 CD GLN 39 11.347 -51.599 15.513 0.550 1.870
+ATOM 282 OE1 GLN 39 10.736 -52.340 16.276 -0.550 1.550
+ATOM 283 NE2 GLN 39 11.106 -51.502 14.196 -0.600 1.830
+ATOM 284 HE21 GLN 39 11.650 -50.882 13.631 0.300 0.800
+ATOM 285 HE22 GLN 39 10.385 -52.048 13.770 0.300 0.800
+ATOM 286 C GLN 39 12.647 -46.897 16.653 0.600 1.870
+ATOM 287 O GLN 39 12.389 -46.202 17.628 -0.550 1.550
+ATOM 288 N LEU 40 12.668 -46.454 15.379 -0.400 1.830
+ATOM 289 H LEU 40 12.823 -47.097 14.629 0.250 0.800
+ATOM 290 CA LEU 40 12.552 -45.016 15.132 0.100 2.265
+ATOM 291 CB LEU 40 13.079 -44.700 13.721 0.000 2.235
+ATOM 292 CG LEU 40 13.454 -43.237 13.428 0.000 2.265
+ATOM 293 CD1 LEU 40 12.311 -42.456 12.778 0.000 2.165
+ATOM 294 CD2 LEU 40 14.052 -42.524 14.646 0.000 2.165
+ATOM 295 C LEU 40 11.187 -44.408 15.425 0.600 1.870
+ATOM 296 O LEU 40 11.077 -43.385 16.092 -0.550 1.550
+ATOM 297 N ASP 41 10.143 -45.100 14.927 -0.400 1.830
+ATOM 298 H ASP 41 10.274 -45.929 14.384 0.250 0.800
+ATOM 299 CA ASP 41 8.820 -44.599 15.292 0.100 2.265
+ATOM 300 CB ASP 41 7.891 -44.449 14.087 0.000 2.235
+ATOM 301 CG ASP 41 7.834 -42.983 13.720 0.140 1.870
+ATOM 302 OD1 ASP 41 7.070 -42.248 14.344 -0.570 1.660
+ATOM 303 OD2 ASP 41 8.570 -42.579 12.821 -0.570 1.660
+ATOM 304 C ASP 41 8.126 -45.297 16.441 0.600 1.870
+ATOM 305 O ASP 41 6.916 -45.485 16.453 -0.550 1.550
+ATOM 306 N GLN 42 8.967 -45.592 17.453 -0.400 1.830
+ATOM 307 H GLN 42 9.956 -45.517 17.323 0.250 0.800
+ATOM 308 CA GLN 42 8.398 -45.692 18.796 0.100 2.265
+ATOM 309 CB GLN 42 9.248 -46.616 19.662 0.000 2.235
+ATOM 310 CG GLN 42 9.383 -48.035 19.114 0.000 2.235
+ATOM 311 CD GLN 42 10.209 -48.842 20.087 0.550 1.870
+ATOM 312 OE1 GLN 42 11.294 -48.450 20.504 -0.550 1.550
+ATOM 313 NE2 GLN 42 9.624 -49.990 20.460 -0.600 1.830
+ATOM 314 HE21 GLN 42 8.754 -50.288 20.065 0.300 0.800
+ATOM 315 HE22 GLN 42 10.060 -50.559 21.156 0.300 0.800
+ATOM 316 C GLN 42 8.284 -44.330 19.470 0.600 1.870
+ATOM 317 O GLN 42 7.898 -44.218 20.625 -0.550 1.550
+ATOM 318 N PHE 43 8.654 -43.296 18.681 -0.400 1.830
+ATOM 319 H PHE 43 8.963 -43.444 17.743 0.250 0.800
+ATOM 320 CA PHE 43 8.696 -41.945 19.222 0.100 2.265
+ATOM 321 CB PHE 43 10.149 -41.489 19.404 0.000 2.235
+ATOM 322 CG PHE 43 10.928 -42.465 20.257 0.000 2.040
+ATOM 323 CD1 PHE 43 10.815 -42.402 21.663 0.000 1.990
+ATOM 324 CD2 PHE 43 11.753 -43.428 19.631 0.000 1.990
+ATOM 325 CE1 PHE 43 11.530 -43.321 22.456 0.000 1.990
+ATOM 326 CE2 PHE 43 12.469 -44.347 20.424 0.000 1.990
+ATOM 327 CZ PHE 43 12.346 -44.285 21.828 0.000 1.990
+ATOM 328 C PHE 43 7.985 -40.954 18.326 0.600 1.870
+ATOM 329 O PHE 43 8.059 -41.019 17.104 -0.550 1.550
+ATOM 330 N ASP 44 7.303 -40.017 19.009 -0.400 1.830
+ATOM 331 H ASP 44 7.265 -40.078 20.005 0.250 0.800
+ATOM 332 CA ASP 44 6.799 -38.824 18.332 0.100 2.265
+ATOM 333 CB ASP 44 5.416 -38.419 18.855 0.000 2.235
+ATOM 334 CG ASP 44 4.370 -39.454 18.485 0.140 1.870
+ATOM 335 OD1 ASP 44 4.172 -39.693 17.296 -0.570 1.660
+ATOM 336 OD2 ASP 44 3.758 -40.016 19.392 -0.570 1.660
+ATOM 337 C ASP 44 7.768 -37.682 18.535 0.600 1.870
+ATOM 338 O ASP 44 8.198 -37.385 19.643 -0.550 1.550
+ATOM 339 N ARG 45 8.131 -37.080 17.393 -0.400 1.830
+ATOM 340 H ARG 45 7.661 -37.283 16.534 0.250 0.800
+ATOM 341 CA ARG 45 9.263 -36.161 17.447 0.100 2.265
+ATOM 342 CB ARG 45 10.185 -36.472 16.267 0.000 2.235
+ATOM 343 CG ARG 45 10.668 -37.926 16.362 0.000 2.235
+ATOM 344 CD ARG 45 11.440 -38.443 15.150 0.100 2.235
+ATOM 345 NE ARG 45 10.588 -38.512 13.960 -0.400 1.830
+ATOM 346 HE ARG 45 10.542 -37.727 13.343 0.300 0.800
+ATOM 347 CZ ARG 45 9.861 -39.624 13.708 0.500 1.870
+ATOM 348 NH1 ARG 45 9.847 -40.649 14.562 -0.450 1.830
+ATOM 349 HH11 ARG 45 10.373 -40.628 15.411 0.350 0.600
+ATOM 350 HH12 ARG 45 9.294 -41.456 14.343 0.350 0.600
+ATOM 351 NH2 ARG 45 9.148 -39.698 12.586 -0.450 1.830
+ATOM 352 HH21 ARG 45 9.139 -38.936 11.938 0.350 0.600
+ATOM 353 HH22 ARG 45 8.616 -40.525 12.385 0.350 0.600
+ATOM 354 C ARG 45 8.850 -34.706 17.540 0.600 1.870
+ATOM 355 O ARG 45 8.020 -34.223 16.780 -0.550 1.550
+ATOM 356 N ILE 46 9.437 -34.053 18.563 -0.400 1.830
+ATOM 357 H ILE 46 10.187 -34.475 19.071 0.250 0.800
+ATOM 358 CA ILE 46 8.879 -32.767 18.980 0.100 2.265
+ATOM 359 CB ILE 46 8.536 -32.785 20.485 0.000 2.265
+ATOM 360 CG2 ILE 46 7.701 -31.552 20.857 0.000 2.165
+ATOM 361 CG1 ILE 46 7.798 -34.070 20.876 0.000 2.235
+ATOM 362 CD1 ILE 46 7.613 -34.229 22.385 0.000 2.165
+ATOM 363 C ILE 46 9.722 -31.550 18.613 0.600 1.870
+ATOM 364 O ILE 46 9.371 -30.811 17.702 -0.550 1.550
+ATOM 365 N LYS 47 10.825 -31.355 19.370 -0.400 1.830
+ATOM 366 H LYS 47 11.081 -32.015 20.077 0.250 0.800
+ATOM 367 CA LYS 47 11.553 -30.091 19.218 0.100 2.265
+ATOM 368 CB LYS 47 10.998 -29.039 20.194 0.000 2.235
+ATOM 369 CG LYS 47 11.763 -27.709 20.174 0.000 2.235
+ATOM 370 CD LYS 47 11.201 -26.623 21.087 0.000 2.235
+ATOM 371 CE LYS 47 12.063 -25.356 21.083 0.250 2.235
+ATOM 372 NZ LYS 47 12.177 -24.814 19.718 -0.300 1.650
+ATOM 373 HZ1 LYS 47 11.246 -24.816 19.255 0.350 0.600
+ATOM 374 HZ2 LYS 47 12.836 -25.399 19.163 0.350 0.600
+ATOM 375 HZ3 LYS 47 12.531 -23.837 19.772 0.350 0.600
+ATOM 376 C LYS 47 13.048 -30.241 19.410 0.600 1.870
+ATOM 377 O LYS 47 13.496 -30.794 20.402 -0.550 1.550
+ATOM 378 N THR 48 13.806 -29.696 18.437 -0.400 1.830
+ATOM 379 H THR 48 13.376 -29.238 17.657 0.250 0.800
+ATOM 380 CA THR 48 15.261 -29.736 18.584 0.100 2.265
+ATOM 381 CB THR 48 15.934 -29.284 17.284 0.250 2.265
+ATOM 382 OG1 THR 48 15.443 -30.064 16.189 -0.650 1.550
+ATOM 383 HG1 THR 48 15.500 -30.974 16.454 0.400 0.760
+ATOM 384 CG2 THR 48 17.459 -29.384 17.349 0.000 2.165
+ATOM 385 C THR 48 15.797 -28.967 19.784 0.600 1.870
+ATOM 386 O THR 48 15.646 -27.758 19.912 -0.550 1.550
+ATOM 387 N LEU 49 16.433 -29.773 20.656 -0.400 1.830
+ATOM 388 H LEU 49 16.496 -30.747 20.439 0.250 0.800
+ATOM 389 CA LEU 49 17.089 -29.258 21.860 0.100 2.265
+ATOM 390 CB LEU 49 17.374 -30.401 22.833 0.000 2.235
+ATOM 391 CG LEU 49 16.136 -31.181 23.255 0.000 2.265
+ATOM 392 CD1 LEU 49 16.515 -32.447 24.018 0.000 2.165
+ATOM 393 CD2 LEU 49 15.153 -30.303 24.023 0.000 2.165
+ATOM 394 C LEU 49 18.395 -28.540 21.592 0.600 1.870
+ATOM 395 O LEU 49 18.717 -27.537 22.214 -0.550 1.550
+ATOM 396 N GLY 50 19.131 -29.130 20.631 -0.400 1.830
+ATOM 397 H GLY 50 18.788 -29.959 20.187 0.250 0.800
+ATOM 398 CA GLY 50 20.449 -28.602 20.287 0.100 2.235
+ATOM 399 C GLY 50 20.958 -29.211 18.999 0.600 1.870
+ATOM 400 O GLY 50 20.478 -30.247 18.559 -0.550 1.550
+ATOM 401 N THR 51 21.948 -28.516 18.407 -0.400 1.830
+ATOM 402 H THR 51 22.288 -27.666 18.809 0.250 0.800
+ATOM 403 CA THR 51 22.504 -29.037 17.155 0.100 2.265
+ATOM 404 CB THR 51 22.263 -28.048 16.010 0.250 2.265
+ATOM 405 OG1 THR 51 22.816 -26.769 16.339 -0.650 1.550
+ATOM 406 HG1 THR 51 23.732 -26.913 16.536 0.400 0.760
+ATOM 407 CG2 THR 51 20.780 -27.915 15.648 0.000 2.165
+ATOM 408 C THR 51 23.977 -29.404 17.239 0.600 1.870
+ATOM 409 O THR 51 24.667 -29.090 18.202 -0.550 1.550
+ATOM 410 N GLY 52 24.418 -30.074 16.154 -0.400 1.830
+ATOM 411 H GLY 52 23.753 -30.349 15.461 0.250 0.800
+ATOM 412 CA GLY 52 25.824 -30.445 15.984 0.100 2.235
+ATOM 413 C GLY 52 26.218 -30.540 14.519 0.600 1.870
+ATOM 414 O GLY 52 25.415 -30.328 13.616 -0.550 1.550
+ATOM 415 N SER 53 27.511 -30.863 14.320 -0.400 1.830
+ATOM 416 H SER 53 28.104 -31.114 15.085 0.250 0.800
+ATOM 417 CA SER 53 28.015 -30.888 12.945 0.100 2.265
+ATOM 418 CB SER 53 29.558 -30.884 12.929 0.250 2.235
+ATOM 419 OG SER 53 30.115 -32.181 13.201 -0.650 1.550
+ATOM 420 HG SER 53 30.343 -32.235 14.124 0.400 0.760
+ATOM 421 C SER 53 27.420 -31.974 12.051 0.600 1.870
+ATOM 422 O SER 53 27.203 -31.777 10.859 -0.550 1.550
+ATOM 423 N PHE 54 27.143 -33.122 12.709 -0.400 1.830
+ATOM 424 H PHE 54 27.332 -33.202 13.688 0.250 0.800
+ATOM 425 CA PHE 54 26.482 -34.213 12.001 0.100 2.265
+ATOM 426 CB PHE 54 27.480 -35.292 11.539 0.000 2.235
+ATOM 427 CG PHE 54 28.420 -35.797 12.613 0.000 2.040
+ATOM 428 CD1 PHE 54 29.668 -35.160 12.789 0.000 1.990
+ATOM 429 CD2 PHE 54 28.055 -36.917 13.389 0.000 1.990
+ATOM 430 CE1 PHE 54 30.579 -35.675 13.729 0.000 1.990
+ATOM 431 CE2 PHE 54 28.970 -37.438 14.324 0.000 1.990
+ATOM 432 CZ PHE 54 30.229 -36.822 14.472 0.000 1.990
+ATOM 433 C PHE 54 25.274 -34.763 12.734 0.600 1.870
+ATOM 434 O PHE 54 25.129 -35.954 12.988 -0.550 1.550
+ATOM 435 N GLY 55 24.392 -33.795 13.034 -0.400 1.830
+ATOM 436 H GLY 55 24.597 -32.838 12.822 0.250 0.800
+ATOM 437 CA GLY 55 23.086 -34.173 13.553 0.100 2.235
+ATOM 438 C GLY 55 22.566 -33.222 14.606 0.600 1.870
+ATOM 439 O GLY 55 22.970 -32.068 14.687 -0.550 1.550
+ATOM 440 N ARG 56 21.634 -33.776 15.404 -0.400 1.830
+ATOM 441 H ARG 56 21.363 -34.729 15.255 0.250 0.800
+ATOM 442 CA ARG 56 20.960 -32.967 16.420 0.100 2.265
+ATOM 443 CB ARG 56 19.874 -32.092 15.768 0.000 2.235
+ATOM 444 CG ARG 56 18.848 -32.869 14.934 0.000 2.235
+ATOM 445 CD ARG 56 17.806 -31.979 14.249 0.100 2.235
+ATOM 446 NE ARG 56 18.408 -31.112 13.234 -0.400 1.830
+ATOM 447 HE ARG 56 19.109 -31.472 12.618 0.300 0.800
+ATOM 448 CZ ARG 56 17.945 -29.857 13.045 0.500 1.870
+ATOM 449 NH1 ARG 56 17.026 -29.335 13.849 -0.450 1.830
+ATOM 450 HH11 ARG 56 16.652 -29.855 14.620 0.350 0.600
+ATOM 451 HH12 ARG 56 16.700 -28.404 13.684 0.350 0.600
+ATOM 452 NH2 ARG 56 18.404 -29.120 12.037 -0.450 1.830
+ATOM 453 HH21 ARG 56 18.043 -28.196 11.892 0.350 0.600
+ATOM 454 HH22 ARG 56 19.100 -29.481 11.413 0.350 0.600
+ATOM 455 C ARG 56 20.377 -33.812 17.540 0.600 1.870
+ATOM 456 O ARG 56 19.969 -34.951 17.336 -0.550 1.550
+ATOM 457 N VAL 57 20.348 -33.186 18.732 -0.400 1.830
+ATOM 458 H VAL 57 20.738 -32.270 18.831 0.250 0.800
+ATOM 459 CA VAL 57 19.602 -33.808 19.825 0.100 2.265
+ATOM 460 CB VAL 57 20.343 -33.645 21.164 0.000 2.265
+ATOM 461 CG1 VAL 57 19.689 -34.471 22.271 0.000 2.165
+ATOM 462 CG2 VAL 57 21.824 -33.998 21.039 0.000 2.165
+ATOM 463 C VAL 57 18.209 -33.208 19.912 0.600 1.870
+ATOM 464 O VAL 57 18.049 -31.993 19.896 -0.550 1.550
+ATOM 465 N MET 58 17.209 -34.112 19.985 -0.400 1.830
+ATOM 466 H MET 58 17.403 -35.093 19.965 0.250 0.800
+ATOM 467 CA MET 58 15.841 -33.602 20.087 0.100 2.265
+ATOM 468 CB MET 58 15.026 -33.857 18.820 0.000 2.235
+ATOM 469 CG MET 58 15.684 -33.430 17.509 0.060 2.235
+ATOM 470 SD MET 58 14.545 -33.511 16.117 -0.120 1.970
+ATOM 471 CE MET 58 13.775 -35.090 16.504 0.060 2.165
+ATOM 472 C MET 58 15.047 -34.145 21.255 0.600 1.870
+ATOM 473 O MET 58 15.303 -35.217 21.785 -0.550 1.550
+ATOM 474 N LEU 59 14.027 -33.342 21.600 -0.400 1.830
+ATOM 475 H LEU 59 13.951 -32.456 21.151 0.250 0.800
+ATOM 476 CA LEU 59 12.976 -33.815 22.494 0.100 2.265
+ATOM 477 CB LEU 59 12.266 -32.621 23.140 0.000 2.235
+ATOM 478 CG LEU 59 11.121 -32.953 24.106 0.000 2.265
+ATOM 479 CD1 LEU 59 11.548 -33.891 25.233 0.000 2.165
+ATOM 480 CD2 LEU 59 10.477 -31.681 24.654 0.000 2.165
+ATOM 481 C LEU 59 11.992 -34.686 21.746 0.600 1.870
+ATOM 482 O LEU 59 11.394 -34.282 20.757 -0.550 1.550
+ATOM 483 N VAL 60 11.872 -35.907 22.281 -0.400 1.830
+ATOM 484 H VAL 60 12.432 -36.150 23.071 0.250 0.800
+ATOM 485 CA VAL 60 10.900 -36.851 21.747 0.100 2.265
+ATOM 486 CB VAL 60 11.614 -38.007 21.030 0.000 2.265
+ATOM 487 CG1 VAL 60 12.337 -37.496 19.785 0.000 2.165
+ATOM 488 CG2 VAL 60 12.559 -38.779 21.957 0.000 2.165
+ATOM 489 C VAL 60 9.994 -37.361 22.851 0.600 1.870
+ATOM 490 O VAL 60 10.192 -37.075 24.026 -0.550 1.550
+ATOM 491 N LYS 61 8.997 -38.146 22.415 -0.400 1.830
+ATOM 492 H LYS 61 8.850 -38.291 21.436 0.250 0.800
+ATOM 493 CA LYS 61 8.149 -38.797 23.406 0.100 2.265
+ATOM 494 CB LYS 61 6.796 -38.080 23.473 0.000 2.235
+ATOM 495 CG LYS 61 5.836 -38.565 24.564 0.000 2.235
+ATOM 496 CD LYS 61 4.461 -37.906 24.429 0.000 2.235
+ATOM 497 CE LYS 61 3.428 -38.467 25.407 0.250 2.235
+ATOM 498 NZ LYS 61 2.151 -37.755 25.221 -0.300 1.650
+ATOM 499 HZ1 LYS 61 1.914 -37.714 24.210 0.350 0.600
+ATOM 500 HZ2 LYS 61 2.225 -36.787 25.593 0.350 0.600
+ATOM 501 HZ3 LYS 61 1.393 -38.253 25.727 0.350 0.600
+ATOM 502 C LYS 61 7.972 -40.251 23.034 0.600 1.870
+ATOM 503 O LYS 61 7.699 -40.578 21.887 -0.550 1.550
+ATOM 504 N HSD 62 8.130 -41.111 24.055 -0.400 1.830
+ATOM 505 H HSD 62 8.376 -40.783 24.966 0.250 0.800
+ATOM 506 CA HSD 62 7.780 -42.506 23.808 0.100 2.265
+ATOM 507 CB HSD 62 8.456 -43.404 24.850 0.000 2.235
+ATOM 508 CG HSD 62 8.333 -44.855 24.454 0.100 2.040
+ATOM 509 ND1 HSD 62 8.801 -45.354 23.298 -0.400 1.720
+ATOM 510 CE1 HSD 62 8.512 -46.693 23.288 0.300 2.100
+ATOM 511 CD2 HSD 62 7.743 -45.890 25.183 0.100 2.100
+ATOM 512 NE2 HSD 62 7.862 -47.023 24.447 -0.400 1.720
+ATOM 513 HE2 HSD 62 7.534 -47.912 24.692 0.300 0.800
+ATOM 514 C HSD 62 6.271 -42.678 23.740 0.600 1.870
+ATOM 515 O HSD 62 5.521 -42.222 24.596 -0.550 1.550
+ATOM 516 N LYS 63 5.879 -43.307 22.616 -0.400 1.830
+ATOM 517 H LYS 63 6.590 -43.713 22.041 0.250 0.800
+ATOM 518 CA LYS 63 4.491 -43.254 22.140 0.100 2.265
+ATOM 519 CB LYS 63 4.360 -44.044 20.835 0.000 2.235
+ATOM 520 CG LYS 63 4.604 -43.199 19.583 0.000 2.235
+ATOM 521 CD LYS 63 4.639 -44.054 18.316 0.000 2.235
+ATOM 522 CE LYS 63 4.537 -43.256 17.008 0.250 2.235
+ATOM 523 NZ LYS 63 5.616 -42.263 16.899 -0.300 1.650
+ATOM 524 HZ1 LYS 63 6.542 -42.727 16.796 0.350 0.600
+ATOM 525 HZ2 LYS 63 5.611 -41.654 17.743 0.350 0.600
+ATOM 526 HZ3 LYS 63 5.450 -41.663 16.066 0.350 0.600
+ATOM 527 C LYS 63 3.387 -43.652 23.105 0.600 1.870
+ATOM 528 O LYS 63 2.400 -42.941 23.260 -0.550 1.550
+ATOM 529 N GLU 64 3.588 -44.823 23.738 -0.400 1.830
+ATOM 530 H GLU 64 4.433 -45.344 23.614 0.250 0.800
+ATOM 531 CA GLU 64 2.528 -45.256 24.644 0.100 2.265
+ATOM 532 CB GLU 64 2.142 -46.709 24.361 0.000 2.235
+ATOM 533 CG GLU 64 0.725 -47.038 24.839 0.000 2.235
+ATOM 534 CD GLU 64 0.364 -48.451 24.430 0.140 1.870
+ATOM 535 OE1 GLU 64 -0.258 -48.618 23.383 -0.570 1.660
+ATOM 536 OE2 GLU 64 0.706 -49.379 25.161 -0.570 1.660
+ATOM 537 C GLU 64 2.834 -45.005 26.108 0.600 1.870
+ATOM 538 O GLU 64 2.036 -44.436 26.844 -0.550 1.550
+ATOM 539 N SER 65 4.062 -45.414 26.479 -0.400 1.830
+ATOM 540 H SER 65 4.655 -45.897 25.835 0.250 0.800
+ATOM 541 CA SER 65 4.583 -44.956 27.765 0.100 2.265
+ATOM 542 CB SER 65 5.631 -45.935 28.295 0.250 2.235
+ATOM 543 OG SER 65 5.077 -47.253 28.345 -0.650 1.550
+ATOM 544 HG SER 65 5.758 -47.827 28.671 0.400 0.760
+ATOM 545 C SER 65 5.168 -43.565 27.630 0.600 1.870
+ATOM 546 O SER 65 6.230 -43.375 27.053 -0.550 1.550
+ATOM 547 N GLY 66 4.397 -42.599 28.165 -0.400 1.830
+ATOM 548 H GLY 66 3.619 -42.849 28.741 0.250 0.800
+ATOM 549 CA GLY 66 4.611 -41.198 27.798 0.100 2.235
+ATOM 550 C GLY 66 5.781 -40.442 28.412 0.600 1.870
+ATOM 551 O GLY 66 5.740 -39.228 28.567 -0.550 1.550
+ATOM 552 N ASN 67 6.843 -41.213 28.725 -0.400 1.830
+ATOM 553 H ASN 67 6.795 -42.207 28.619 0.250 0.800
+ATOM 554 CA ASN 67 8.093 -40.588 29.152 0.100 2.265
+ATOM 555 CB ASN 67 9.099 -41.638 29.636 0.000 2.235
+ATOM 556 CG ASN 67 8.532 -42.510 30.742 0.550 1.870
+ATOM 557 OD1 ASN 67 7.763 -42.079 31.592 -0.550 1.550
+ATOM 558 ND2 ASN 67 8.958 -43.783 30.675 -0.600 1.830
+ATOM 559 HD21 ASN 67 9.586 -44.075 29.952 0.300 0.800
+ATOM 560 HD22 ASN 67 8.650 -44.455 31.348 0.300 0.800
+ATOM 561 C ASN 67 8.731 -39.793 28.033 0.600 1.870
+ATOM 562 O ASN 67 8.695 -40.175 26.870 -0.550 1.550
+ATOM 563 N HIS 68 9.312 -38.660 28.455 -0.400 1.830
+ATOM 564 H HIS 68 9.323 -38.430 29.427 0.250 0.800
+ATOM 565 CA HIS 68 10.026 -37.847 27.477 0.100 2.265
+ATOM 566 CB HIS 68 9.755 -36.361 27.712 0.000 2.235
+ATOM 567 CG HIS 68 8.335 -36.029 27.316 0.100 2.040
+ATOM 568 ND1 HIS 68 7.250 -36.371 28.037 -0.400 1.720
+ATOM 569 HD1 HIS 68 7.240 -36.874 28.876 0.300 0.800
+ATOM 570 CD2 HIS 68 7.918 -35.334 26.178 0.100 2.100
+ATOM 571 NE2 HIS 68 6.567 -35.258 26.220 -0.400 1.720
+ATOM 572 CE1 HIS 68 6.154 -35.894 27.364 0.300 2.100
+ATOM 573 C HIS 68 11.510 -38.133 27.482 0.600 1.870
+ATOM 574 O HIS 68 12.112 -38.419 28.510 -0.550 1.550
+ATOM 575 N TYR 69 12.061 -38.062 26.258 -0.400 1.830
+ATOM 576 H TYR 69 11.493 -37.838 25.466 0.250 0.800
+ATOM 577 CA TYR 69 13.477 -38.383 26.096 0.100 2.265
+ATOM 578 CB TYR 69 13.664 -39.780 25.497 0.000 2.235
+ATOM 579 CG TYR 69 13.175 -40.868 26.420 0.000 2.040
+ATOM 580 CD1 TYR 69 11.949 -41.498 26.126 0.000 1.990
+ATOM 581 CE1 TYR 69 11.492 -42.523 26.971 0.000 1.990
+ATOM 582 CD2 TYR 69 13.955 -41.231 27.537 0.000 1.990
+ATOM 583 CE2 TYR 69 13.494 -42.252 28.382 0.000 1.990
+ATOM 584 CZ TYR 69 12.268 -42.883 28.090 0.250 2.040
+ATOM 585 OH TYR 69 11.802 -43.880 28.923 -0.650 1.550
+ATOM 586 HH TYR 69 12.456 -44.075 29.582 0.400 0.760
+ATOM 587 C TYR 69 14.205 -37.387 25.220 0.600 1.870
+ATOM 588 O TYR 69 13.619 -36.516 24.591 -0.550 1.550
+ATOM 589 N ALA 70 15.528 -37.602 25.192 -0.400 1.830
+ATOM 590 H ALA 70 15.916 -38.294 25.797 0.250 0.800
+ATOM 591 CA ALA 70 16.350 -36.977 24.164 0.100 2.265
+ATOM 592 CB ALA 70 17.616 -36.395 24.787 0.000 2.165
+ATOM 593 C ALA 70 16.750 -38.003 23.123 0.600 1.870
+ATOM 594 O ALA 70 16.781 -39.195 23.396 -0.550 1.550
+ATOM 595 N MET 71 17.055 -37.495 21.918 -0.400 1.830
+ATOM 596 H MET 71 16.968 -36.514 21.746 0.250 0.800
+ATOM 597 CA MET 71 17.464 -38.421 20.863 0.100 2.265
+ATOM 598 CB MET 71 16.283 -38.730 19.932 0.000 2.235
+ATOM 599 CG MET 71 16.591 -39.803 18.879 0.060 2.235
+ATOM 600 SD MET 71 15.271 -40.034 17.676 -0.120 1.970
+ATOM 601 CE MET 71 14.065 -40.815 18.754 0.060 2.165
+ATOM 602 C MET 71 18.640 -37.881 20.080 0.600 1.870
+ATOM 603 O MET 71 18.545 -36.856 19.413 -0.550 1.550
+ATOM 604 N LYS 72 19.757 -38.625 20.189 -0.400 1.830
+ATOM 605 H LYS 72 19.783 -39.476 20.716 0.250 0.800
+ATOM 606 CA LYS 72 20.911 -38.170 19.423 0.100 2.265
+ATOM 607 CB LYS 72 22.195 -38.388 20.223 0.000 2.235
+ATOM 608 CG LYS 72 23.262 -37.364 19.843 0.000 2.235
+ATOM 609 CD LYS 72 24.539 -37.483 20.673 0.000 2.235
+ATOM 610 CE LYS 72 25.438 -36.283 20.399 0.250 2.235
+ATOM 611 NZ LYS 72 26.759 -36.444 21.016 -0.300 1.650
+ATOM 612 HZ1 LYS 72 27.281 -37.227 20.567 0.350 0.600
+ATOM 613 HZ2 LYS 72 26.679 -36.638 22.037 0.350 0.600
+ATOM 614 HZ3 LYS 72 27.309 -35.563 20.917 0.350 0.600
+ATOM 615 C LYS 72 20.982 -38.783 18.039 0.600 1.870
+ATOM 616 O LYS 72 21.356 -39.936 17.866 -0.550 1.550
+ATOM 617 N ILE 73 20.570 -37.942 17.070 -0.400 1.830
+ATOM 618 H ILE 73 20.314 -37.006 17.316 0.250 0.800
+ATOM 619 CA ILE 73 20.513 -38.389 15.677 0.100 2.265
+ATOM 620 CB ILE 73 19.281 -37.779 14.989 0.000 2.265
+ATOM 621 CG2 ILE 73 19.080 -38.380 13.592 0.000 2.165
+ATOM 622 CG1 ILE 73 18.029 -37.975 15.847 0.000 2.235
+ATOM 623 CD1 ILE 73 16.814 -37.217 15.314 0.000 2.165
+ATOM 624 C ILE 73 21.781 -38.019 14.929 0.600 1.870
+ATOM 625 O ILE 73 22.156 -36.856 14.858 -0.550 1.550
+ATOM 626 N LEU 74 22.428 -39.068 14.386 -0.400 1.830
+ATOM 627 H LEU 74 22.049 -39.989 14.470 0.250 0.800
+ATOM 628 CA LEU 74 23.686 -38.823 13.680 0.100 2.265
+ATOM 629 CB LEU 74 24.892 -39.467 14.383 0.000 2.235
+ATOM 630 CG LEU 74 25.109 -39.114 15.861 0.000 2.265
+ATOM 631 CD1 LEU 74 24.346 -40.037 16.812 0.000 2.165
+ATOM 632 CD2 LEU 74 26.589 -39.128 16.229 0.000 2.165
+ATOM 633 C LEU 74 23.628 -39.302 12.245 0.600 1.870
+ATOM 634 O LEU 74 23.305 -40.451 11.975 -0.550 1.550
+ATOM 635 N ASP 75 23.951 -38.371 11.326 -0.400 1.830
+ATOM 636 H ASP 75 24.258 -37.459 11.603 0.250 0.800
+ATOM 637 CA ASP 75 23.909 -38.772 9.918 0.100 2.265
+ATOM 638 CB ASP 75 23.741 -37.539 9.018 0.000 2.235
+ATOM 639 CG ASP 75 23.485 -37.942 7.573 0.140 1.870
+ATOM 640 OD1 ASP 75 24.451 -38.188 6.853 -0.570 1.660
+ATOM 641 OD2 ASP 75 22.325 -38.007 7.174 -0.570 1.660
+ATOM 642 C ASP 75 25.112 -39.606 9.510 0.600 1.870
+ATOM 643 O ASP 75 26.240 -39.130 9.476 -0.550 1.550
+ATOM 644 N LYS 76 24.799 -40.878 9.190 -0.400 1.830
+ATOM 645 H LYS 76 23.840 -41.154 9.252 0.250 0.800
+ATOM 646 CA LYS 76 25.833 -41.859 8.833 0.100 2.265
+ATOM 647 CB LYS 76 25.204 -43.168 8.353 0.000 2.235
+ATOM 648 CG LYS 76 24.675 -44.072 9.463 0.000 2.235
+ATOM 649 CD LYS 76 24.098 -45.347 8.865 0.000 2.235
+ATOM 650 CE LYS 76 23.776 -46.442 9.876 0.250 2.235
+ATOM 651 NZ LYS 76 23.271 -47.606 9.137 -0.300 1.650
+ATOM 652 HZ1 LYS 76 23.853 -47.749 8.285 0.350 0.600
+ATOM 653 HZ2 LYS 76 22.284 -47.431 8.859 0.350 0.600
+ATOM 654 HZ3 LYS 76 23.310 -48.454 9.738 0.350 0.600
+ATOM 655 C LYS 76 26.850 -41.418 7.794 0.600 1.870
+ATOM 656 O LYS 76 28.054 -41.475 8.013 -0.550 1.550
+ATOM 657 N GLN 77 26.298 -40.966 6.649 -0.400 1.830
+ATOM 658 H GLN 77 25.301 -40.926 6.569 0.250 0.800
+ATOM 659 CA GLN 77 27.158 -40.516 5.549 0.100 2.265
+ATOM 660 CB GLN 77 26.315 -40.222 4.303 0.000 2.235
+ATOM 661 CG GLN 77 25.556 -41.439 3.762 0.000 2.235
+ATOM 662 CD GLN 77 24.694 -41.039 2.576 0.550 1.870
+ATOM 663 OE1 GLN 77 23.490 -41.265 2.543 -0.550 1.550
+ATOM 664 NE2 GLN 77 25.369 -40.434 1.583 -0.600 1.830
+ATOM 665 HE21 GLN 77 24.881 -40.116 0.771 0.300 0.800
+ATOM 666 HE22 GLN 77 26.357 -40.287 1.632 0.300 0.800
+ATOM 667 C GLN 77 28.045 -39.321 5.875 0.600 1.870
+ATOM 668 O GLN 77 29.117 -39.135 5.312 -0.550 1.550
+ATOM 669 N LYS 78 27.541 -38.532 6.842 -0.400 1.830
+ATOM 670 H LYS 78 26.671 -38.764 7.281 0.250 0.800
+ATOM 671 CA LYS 78 28.300 -37.377 7.309 0.100 2.265
+ATOM 672 CB LYS 78 27.316 -36.348 7.857 0.000 2.235
+ATOM 673 CG LYS 78 27.597 -34.916 7.416 0.000 2.235
+ATOM 674 CD LYS 78 26.530 -33.951 7.935 0.000 2.235
+ATOM 675 CE LYS 78 26.761 -32.510 7.475 0.250 2.235
+ATOM 676 NZ LYS 78 28.031 -32.015 8.026 -0.300 1.650
+ATOM 677 HZ1 LYS 78 28.797 -32.661 7.748 0.350 0.600
+ATOM 678 HZ2 LYS 78 27.963 -31.973 9.064 0.350 0.600
+ATOM 679 HZ3 LYS 78 28.229 -31.065 7.654 0.350 0.600
+ATOM 680 C LYS 78 29.398 -37.698 8.316 0.600 1.870
+ATOM 681 O LYS 78 30.387 -36.985 8.423 -0.550 1.550
+ATOM 682 N VAL 79 29.191 -38.826 9.031 -0.400 1.830
+ATOM 683 H VAL 79 28.366 -39.370 8.873 0.250 0.800
+ATOM 684 CA VAL 79 30.230 -39.305 9.948 0.100 2.265
+ATOM 685 CB VAL 79 29.661 -40.391 10.877 0.000 2.265
+ATOM 686 CG1 VAL 79 30.695 -40.838 11.907 0.000 2.165
+ATOM 687 CG2 VAL 79 28.373 -39.959 11.573 0.000 2.165
+ATOM 688 C VAL 79 31.443 -39.848 9.202 0.600 1.870
+ATOM 689 O VAL 79 32.597 -39.566 9.510 -0.550 1.550
+ATOM 690 N VAL 80 31.090 -40.656 8.182 -0.400 1.830
+ATOM 691 H VAL 80 30.118 -40.787 7.987 0.250 0.800
+ATOM 692 CA VAL 80 32.128 -41.315 7.392 0.100 2.265
+ATOM 693 CB VAL 80 31.559 -42.530 6.639 0.000 2.265
+ATOM 694 CG1 VAL 80 32.658 -43.393 6.007 0.000 2.165
+ATOM 695 CG2 VAL 80 30.699 -43.394 7.562 0.000 2.165
+ATOM 696 C VAL 80 32.877 -40.384 6.451 0.600 1.870
+ATOM 697 O VAL 80 34.055 -40.591 6.181 -0.550 1.550
+ATOM 698 N LYS 81 32.158 -39.329 5.991 -0.400 1.830
+ATOM 699 H LYS 81 31.183 -39.246 6.203 0.250 0.800
+ATOM 700 CA LYS 81 32.809 -38.354 5.107 0.100 2.265
+ATOM 701 CB LYS 81 31.889 -37.161 4.839 0.000 2.235
+ATOM 702 CG LYS 81 32.387 -36.360 3.635 0.000 2.235
+ATOM 703 CD LYS 81 32.462 -37.280 2.415 0.000 2.235
+ATOM 704 CE LYS 81 33.100 -36.643 1.186 0.250 2.235
+ATOM 705 NZ LYS 81 32.878 -37.540 0.045 -0.300 1.650
+ATOM 706 HZ1 LYS 81 31.952 -37.999 0.164 0.350 0.600
+ATOM 707 HZ2 LYS 81 33.623 -38.264 -0.005 0.350 0.600
+ATOM 708 HZ3 LYS 81 32.877 -36.980 -0.830 0.350 0.600
+ATOM 709 C LYS 81 34.163 -37.855 5.581 0.600 1.870
+ATOM 710 O LYS 81 35.161 -37.880 4.870 -0.550 1.550
+ATOM 711 N LEU 82 34.120 -37.429 6.853 -0.400 1.830
+ATOM 712 H LEU 82 33.250 -37.441 7.351 0.250 0.800
+ATOM 713 CA LEU 82 35.357 -37.008 7.494 0.100 2.265
+ATOM 714 CB LEU 82 35.404 -35.489 7.625 0.000 2.235
+ATOM 715 CG LEU 82 36.280 -34.873 6.535 0.000 2.265
+ATOM 716 CD1 LEU 82 36.151 -33.351 6.480 0.000 2.165
+ATOM 717 CD2 LEU 82 37.738 -35.321 6.668 0.000 2.165
+ATOM 718 C LEU 82 35.493 -37.672 8.831 0.600 1.870
+ATOM 719 O LEU 82 34.762 -37.367 9.764 -0.550 1.550
+ATOM 720 N LYS 83 36.447 -38.627 8.844 -0.400 1.830
+ATOM 721 H LYS 83 36.970 -38.774 8.004 0.250 0.800
+ATOM 722 CA LYS 83 36.555 -39.614 9.921 0.100 2.265
+ATOM 723 CB LYS 83 37.913 -40.316 9.882 0.000 2.235
+ATOM 724 CG LYS 83 37.814 -41.724 10.475 0.000 2.235
+ATOM 725 CD LYS 83 39.086 -42.175 11.193 0.000 2.235
+ATOM 726 CE LYS 83 39.318 -41.342 12.456 0.250 2.235
+ATOM 727 NZ LYS 83 40.470 -41.857 13.206 -0.300 1.650
+ATOM 728 HZ1 LYS 83 41.334 -41.704 12.648 0.350 0.600
+ATOM 729 HZ2 LYS 83 40.345 -42.874 13.384 0.350 0.600
+ATOM 730 HZ3 LYS 83 40.539 -41.347 14.111 0.350 0.600
+ATOM 731 C LYS 83 36.237 -39.187 11.349 0.600 1.870
+ATOM 732 O LYS 83 37.085 -38.777 12.132 -0.550 1.550
+ATOM 733 N GLN 84 34.941 -39.365 11.643 -0.400 1.830
+ATOM 734 H GLN 84 34.311 -39.614 10.906 0.250 0.800
+ATOM 735 CA GLN 84 34.465 -39.235 13.018 0.100 2.265
+ATOM 736 CB GLN 84 33.393 -38.148 13.095 0.000 2.235
+ATOM 737 CG GLN 84 33.927 -36.712 13.147 0.000 2.235
+ATOM 738 CD GLN 84 34.407 -36.393 14.550 0.550 1.870
+ATOM 739 OE1 GLN 84 35.325 -37.009 15.078 -0.550 1.550
+ATOM 740 NE2 GLN 84 33.718 -35.398 15.142 -0.600 1.830
+ATOM 741 HE21 GLN 84 33.915 -35.144 16.089 0.300 0.800
+ATOM 742 HE22 GLN 84 32.998 -34.891 14.666 0.300 0.800
+ATOM 743 C GLN 84 33.931 -40.544 13.562 0.600 1.870
+ATOM 744 O GLN 84 33.348 -40.602 14.639 -0.550 1.550
+ATOM 745 N ILE 85 34.149 -41.602 12.754 -0.400 1.830
+ATOM 746 H ILE 85 34.719 -41.500 11.938 0.250 0.800
+ATOM 747 CA ILE 85 33.535 -42.895 13.053 0.100 2.265
+ATOM 748 CB ILE 85 33.699 -43.829 11.837 0.000 2.265
+ATOM 749 CG2 ILE 85 35.180 -44.126 11.563 0.000 2.165
+ATOM 750 CG1 ILE 85 32.901 -45.127 11.970 0.000 2.235
+ATOM 751 CD1 ILE 85 33.111 -46.053 10.773 0.000 2.165
+ATOM 752 C ILE 85 33.975 -43.530 14.368 0.600 1.870
+ATOM 753 O ILE 85 33.206 -44.191 15.051 -0.550 1.550
+ATOM 754 N GLU 86 35.247 -43.248 14.717 -0.400 1.830
+ATOM 755 H GLU 86 35.812 -42.676 14.124 0.250 0.800
+ATOM 756 CA GLU 86 35.755 -43.766 15.986 0.100 2.265
+ATOM 757 CB GLU 86 37.281 -43.649 16.056 0.000 2.235
+ATOM 758 CG GLU 86 38.034 -44.146 14.809 0.000 2.235
+ATOM 759 CD GLU 86 37.978 -45.654 14.583 0.140 1.870
+ATOM 760 OE1 GLU 86 37.271 -46.364 15.298 -0.570 1.660
+ATOM 761 OE2 GLU 86 38.662 -46.115 13.671 -0.570 1.660
+ATOM 762 C GLU 86 35.121 -43.122 17.202 0.600 1.870
+ATOM 763 O GLU 86 34.879 -43.760 18.216 -0.550 1.550
+ATOM 764 N HIS 87 34.842 -41.815 17.030 -0.400 1.830
+ATOM 765 H HIS 87 35.014 -41.379 16.146 0.250 0.800
+ATOM 766 CA HIS 87 34.188 -41.071 18.107 0.100 2.265
+ATOM 767 CB HIS 87 34.472 -39.577 17.951 0.000 2.235
+ATOM 768 CG HIS 87 35.932 -39.317 18.254 0.100 2.040
+ATOM 769 ND1 HIS 87 36.444 -39.355 19.499 -0.400 1.720
+ATOM 770 HD1 HIS 87 35.948 -39.530 20.324 0.300 0.800
+ATOM 771 CD2 HIS 87 36.958 -39.017 17.357 0.100 2.100
+ATOM 772 NE2 HIS 87 38.099 -38.872 18.076 -0.400 1.720
+ATOM 773 CE1 HIS 87 37.784 -39.081 19.395 0.300 2.100
+ATOM 774 C HIS 87 32.698 -41.339 18.253 0.600 1.870
+ATOM 775 O HIS 87 32.130 -41.206 19.329 -0.550 1.550
+ATOM 776 N THR 88 32.094 -41.760 17.124 -0.400 1.830
+ATOM 777 H THR 88 32.605 -41.844 16.268 0.250 0.800
+ATOM 778 CA THR 88 30.689 -42.158 17.192 0.100 2.265
+ATOM 779 CB THR 88 30.085 -42.162 15.783 0.250 2.265
+ATOM 780 OG1 THR 88 30.285 -40.879 15.182 -0.650 1.550
+ATOM 781 HG1 THR 88 29.885 -40.244 15.761 0.400 0.760
+ATOM 782 CG2 THR 88 28.596 -42.523 15.772 0.000 2.165
+ATOM 783 C THR 88 30.480 -43.492 17.896 0.600 1.870
+ATOM 784 O THR 88 29.592 -43.653 18.726 -0.550 1.550
+ATOM 785 N LEU 89 31.378 -44.435 17.547 -0.400 1.830
+ATOM 786 H LEU 89 32.080 -44.232 16.862 0.250 0.800
+ATOM 787 CA LEU 89 31.344 -45.734 18.221 0.100 2.265
+ATOM 788 CB LEU 89 32.194 -46.753 17.456 0.000 2.235
+ATOM 789 CG LEU 89 31.671 -47.031 16.042 0.000 2.265
+ATOM 790 CD1 LEU 89 32.678 -47.821 15.206 0.000 2.165
+ATOM 791 CD2 LEU 89 30.292 -47.695 16.050 0.000 2.165
+ATOM 792 C LEU 89 31.737 -45.688 19.688 0.600 1.870
+ATOM 793 O LEU 89 31.195 -46.412 20.514 -0.550 1.550
+ATOM 794 N ASN 90 32.687 -44.771 19.977 -0.400 1.830
+ATOM 795 H ASN 90 33.090 -44.225 19.242 0.250 0.800
+ATOM 796 CA ASN 90 33.091 -44.564 21.370 0.100 2.265
+ATOM 797 CB ASN 90 34.358 -43.713 21.471 0.000 2.235
+ATOM 798 CG ASN 90 35.578 -44.610 21.483 0.550 1.870
+ATOM 799 OD1 ASN 90 35.709 -45.509 22.306 -0.550 1.550
+ATOM 800 ND2 ASN 90 36.477 -44.315 20.533 -0.600 1.830
+ATOM 801 HD21 ASN 90 36.291 -43.583 19.878 0.300 0.800
+ATOM 802 HD22 ASN 90 37.332 -44.827 20.461 0.300 0.800
+ATOM 803 C ASN 90 32.024 -43.968 22.261 0.600 1.870
+ATOM 804 O ASN 90 31.885 -44.359 23.412 -0.550 1.550
+ATOM 805 N GLU 91 31.260 -43.020 21.679 -0.400 1.830
+ATOM 806 H GLU 91 31.412 -42.757 20.724 0.250 0.800
+ATOM 807 CA GLU 91 30.230 -42.375 22.496 0.100 2.265
+ATOM 808 CB GLU 91 29.605 -41.198 21.745 0.000 2.235
+ATOM 809 CG GLU 91 28.669 -40.373 22.634 0.000 2.235
+ATOM 810 CD GLU 91 28.273 -39.076 21.963 0.140 1.870
+ATOM 811 OE1 GLU 91 28.004 -39.075 20.764 -0.570 1.660
+ATOM 812 OE2 GLU 91 28.233 -38.064 22.655 -0.570 1.660
+ATOM 813 C GLU 91 29.172 -43.322 23.036 0.600 1.870
+ATOM 814 O GLU 91 28.807 -43.273 24.205 -0.550 1.550
+ATOM 815 N LYS 92 28.742 -44.230 22.136 -0.400 1.830
+ATOM 816 H LYS 92 29.076 -44.218 21.191 0.250 0.800
+ATOM 817 CA LYS 92 27.820 -45.269 22.593 0.100 2.265
+ATOM 818 CB LYS 92 27.295 -46.073 21.405 0.000 2.235
+ATOM 819 CG LYS 92 26.034 -46.872 21.744 0.000 2.235
+ATOM 820 CD LYS 92 25.647 -47.830 20.621 0.000 2.235
+ATOM 821 CE LYS 92 26.604 -49.016 20.493 0.250 2.235
+ATOM 822 NZ LYS 92 26.320 -49.995 21.553 -0.300 1.650
+ATOM 823 HZ1 LYS 92 25.409 -50.457 21.353 0.350 0.600
+ATOM 824 HZ2 LYS 92 26.269 -49.517 22.472 0.350 0.600
+ATOM 825 HZ3 LYS 92 27.065 -50.721 21.570 0.350 0.600
+ATOM 826 C LYS 92 28.424 -46.202 23.628 0.600 1.870
+ATOM 827 O LYS 92 27.818 -46.521 24.642 -0.550 1.550
+ATOM 828 N ARG 93 29.672 -46.602 23.317 -0.400 1.830
+ATOM 829 H ARG 93 30.104 -46.248 22.487 0.250 0.800
+ATOM 830 CA ARG 93 30.388 -47.565 24.151 0.100 2.265
+ATOM 831 CB ARG 93 31.641 -48.005 23.386 0.000 2.235
+ATOM 832 CG ARG 93 32.368 -49.247 23.903 0.000 2.235
+ATOM 833 CD ARG 93 33.494 -49.662 22.949 0.100 2.235
+ATOM 834 NE ARG 93 34.360 -50.688 23.533 -0.400 1.830
+ATOM 835 HE ARG 93 35.055 -50.418 24.197 0.300 0.800
+ATOM 836 CZ ARG 93 34.234 -51.996 23.229 0.500 1.870
+ATOM 837 NH1 ARG 93 33.291 -52.430 22.394 -0.450 1.830
+ATOM 838 HH11 ARG 93 32.665 -51.784 21.959 0.350 0.600
+ATOM 839 HH12 ARG 93 33.207 -53.408 22.204 0.350 0.600
+ATOM 840 NH2 ARG 93 35.067 -52.872 23.780 -0.450 1.830
+ATOM 841 HH21 ARG 93 34.965 -53.848 23.592 0.350 0.600
+ATOM 842 HH22 ARG 93 35.790 -52.558 24.395 0.350 0.600
+ATOM 843 C ARG 93 30.691 -47.108 25.574 0.600 1.870
+ATOM 844 O ARG 93 30.745 -47.912 26.495 -0.550 1.550
+ATOM 845 N ILE 94 30.860 -45.778 25.719 -0.400 1.830
+ATOM 846 H ILE 94 30.731 -45.167 24.939 0.250 0.800
+ATOM 847 CA ILE 94 31.094 -45.248 27.064 0.100 2.265
+ATOM 848 CB ILE 94 31.916 -43.946 27.004 0.000 2.265
+ATOM 849 CG2 ILE 94 32.194 -43.408 28.415 0.000 2.165
+ATOM 850 CG1 ILE 94 33.239 -44.160 26.261 0.000 2.235
+ATOM 851 CD1 ILE 94 33.993 -42.853 25.998 0.000 2.165
+ATOM 852 C ILE 94 29.804 -45.040 27.838 0.600 1.870
+ATOM 853 O ILE 94 29.687 -45.406 29.001 -0.550 1.550
+ATOM 854 N LEU 95 28.834 -44.438 27.124 -0.400 1.830
+ATOM 855 H LEU 95 28.980 -44.222 26.158 0.250 0.800
+ATOM 856 CA LEU 95 27.595 -44.046 27.794 0.100 2.265
+ATOM 857 CB LEU 95 26.787 -43.124 26.879 0.000 2.235
+ATOM 858 CG LEU 95 25.842 -42.194 27.643 0.000 2.265
+ATOM 859 CD1 LEU 95 26.604 -41.354 28.668 0.000 2.165
+ATOM 860 CD2 LEU 95 25.009 -41.315 26.710 0.000 2.165
+ATOM 861 C LEU 95 26.753 -45.187 28.349 0.600 1.870
+ATOM 862 O LEU 95 26.143 -45.073 29.404 -0.550 1.550
+ATOM 863 N GLN 96 26.784 -46.312 27.605 -0.400 1.830
+ATOM 864 H GLN 96 27.297 -46.337 26.745 0.250 0.800
+ATOM 865 CA GLN 96 26.106 -47.492 28.148 0.100 2.265
+ATOM 866 CB GLN 96 25.486 -48.332 27.017 0.000 2.235
+ATOM 867 CG GLN 96 26.441 -48.972 25.996 0.000 2.235
+ATOM 868 CD GLN 96 27.122 -50.206 26.551 0.550 1.870
+ATOM 869 OE1 GLN 96 26.504 -51.241 26.774 -0.550 1.550
+ATOM 870 NE2 GLN 96 28.443 -50.058 26.732 -0.600 1.830
+ATOM 871 HE21 GLN 96 28.996 -50.824 27.060 0.300 0.800
+ATOM 872 HE22 GLN 96 28.895 -49.182 26.555 0.300 0.800
+ATOM 873 C GLN 96 26.915 -48.340 29.124 0.600 1.870
+ATOM 874 O GLN 96 26.398 -49.257 29.751 -0.550 1.550
+ATOM 875 N ALA 97 28.213 -47.992 29.223 -0.400 1.830
+ATOM 876 H ALA 97 28.581 -47.203 28.732 0.250 0.800
+ATOM 877 CA ALA 97 29.071 -48.752 30.129 0.100 2.265
+ATOM 878 CB ALA 97 30.447 -48.982 29.504 0.000 2.165
+ATOM 879 C ALA 97 29.255 -48.134 31.500 0.600 1.870
+ATOM 880 O ALA 97 29.622 -48.806 32.456 -0.550 1.550
+ATOM 881 N VAL 98 28.982 -46.816 31.548 -0.400 1.830
+ATOM 882 H VAL 98 28.629 -46.341 30.743 0.250 0.800
+ATOM 883 CA VAL 98 29.140 -46.132 32.827 0.100 2.265
+ATOM 884 CB VAL 98 29.692 -44.714 32.638 0.000 2.265
+ATOM 885 CG1 VAL 98 31.118 -44.756 32.086 0.000 2.165
+ATOM 886 CG2 VAL 98 28.759 -43.836 31.795 0.000 2.165
+ATOM 887 C VAL 98 27.878 -46.105 33.668 0.600 1.870
+ATOM 888 O VAL 98 26.759 -46.202 33.180 -0.550 1.550
+ATOM 889 N ASN 99 28.142 -45.954 34.976 -0.400 1.830
+ATOM 890 H ASN 99 29.086 -45.980 35.295 0.250 0.800
+ATOM 891 CA ASN 99 27.059 -45.759 35.931 0.100 2.265
+ATOM 892 CB ASN 99 26.652 -47.094 36.572 0.000 2.235
+ATOM 893 CG ASN 99 25.365 -46.929 37.360 0.550 1.870
+ATOM 894 OD1 ASN 99 25.349 -46.446 38.486 -0.550 1.550
+ATOM 895 ND2 ASN 99 24.275 -47.352 36.700 -0.600 1.830
+ATOM 896 HD21 ASN 99 24.349 -47.747 35.784 0.300 0.800
+ATOM 897 HD22 ASN 99 23.377 -47.266 37.132 0.300 0.800
+ATOM 898 C ASN 99 27.451 -44.738 36.983 0.600 1.870
+ATOM 899 O ASN 99 28.152 -45.034 37.946 -0.550 1.550
+ATOM 900 N PHE 100 26.944 -43.519 36.743 -0.400 1.830
+ATOM 901 H PHE 100 26.434 -43.352 35.899 0.250 0.800
+ATOM 902 CA PHE 100 27.192 -42.436 37.688 0.100 2.265
+ATOM 903 CB PHE 100 28.528 -41.753 37.347 0.000 2.235
+ATOM 904 CG PHE 100 29.141 -41.106 38.568 0.000 2.040
+ATOM 905 CD1 PHE 100 29.689 -41.931 39.576 0.000 1.990
+ATOM 906 CD2 PHE 100 29.159 -39.699 38.684 0.000 1.990
+ATOM 907 CE1 PHE 100 30.264 -41.341 40.718 0.000 1.990
+ATOM 908 CE2 PHE 100 29.735 -39.109 39.827 0.000 1.990
+ATOM 909 CZ PHE 100 30.282 -39.935 40.832 0.000 1.990
+ATOM 910 C PHE 100 26.023 -41.463 37.681 0.600 1.870
+ATOM 911 O PHE 100 25.519 -41.094 36.626 -0.550 1.550
+ATOM 912 N PRO 101 25.576 -41.070 38.906 -0.250 1.830
+ATOM 913 CD PRO 101 26.108 -41.450 40.215 0.100 2.235
+ATOM 914 CA PRO 101 24.390 -40.204 39.016 0.100 2.265
+ATOM 915 CB PRO 101 24.152 -40.138 40.527 0.000 2.235
+ATOM 916 CG PRO 101 25.511 -40.420 41.162 0.000 2.235
+ATOM 917 C PRO 101 24.502 -38.827 38.376 0.600 1.870
+ATOM 918 O PRO 101 23.498 -38.170 38.131 -0.550 1.550
+ATOM 919 N PHE 102 25.761 -38.424 38.106 -0.400 1.830
+ATOM 920 H PHE 102 26.549 -38.988 38.353 0.250 0.800
+ATOM 921 CA PHE 102 25.926 -37.144 37.423 0.100 2.265
+ATOM 922 CB PHE 102 26.896 -36.228 38.182 0.000 2.235
+ATOM 923 CG PHE 102 26.552 -36.175 39.657 0.000 2.040
+ATOM 924 CD1 PHE 102 25.241 -35.850 40.079 0.000 1.990
+ATOM 925 CD2 PHE 102 27.566 -36.463 40.596 0.000 1.990
+ATOM 926 CE1 PHE 102 24.934 -35.851 41.454 0.000 1.990
+ATOM 927 CE2 PHE 102 27.262 -36.460 41.971 0.000 1.990
+ATOM 928 CZ PHE 102 25.945 -36.166 42.385 0.000 1.990
+ATOM 929 C PHE 102 26.308 -37.260 35.958 0.600 1.870
+ATOM 930 O PHE 102 26.941 -36.378 35.392 -0.550 1.550
+ATOM 931 N LEU 103 25.880 -38.403 35.378 -0.400 1.830
+ATOM 932 H LEU 103 25.408 -39.090 35.932 0.250 0.800
+ATOM 933 CA LEU 103 26.049 -38.625 33.942 0.100 2.265
+ATOM 934 CB LEU 103 27.066 -39.742 33.681 0.000 2.235
+ATOM 935 CG LEU 103 28.501 -39.401 34.091 0.000 2.265
+ATOM 936 CD1 LEU 103 29.456 -40.578 33.890 0.000 2.165
+ATOM 937 CD2 LEU 103 29.006 -38.156 33.368 0.000 2.165
+ATOM 938 C LEU 103 24.725 -38.992 33.300 0.600 1.870
+ATOM 939 O LEU 103 23.830 -39.519 33.949 -0.550 1.550
+ATOM 940 N VAL 104 24.637 -38.691 31.989 -0.400 1.830
+ATOM 941 H VAL 104 25.422 -38.302 31.507 0.250 0.800
+ATOM 942 CA VAL 104 23.378 -38.990 31.301 0.100 2.265
+ATOM 943 CB VAL 104 23.258 -38.175 29.999 0.000 2.265
+ATOM 944 CG1 VAL 104 21.840 -38.231 29.432 0.000 2.165
+ATOM 945 CG2 VAL 104 23.677 -36.719 30.194 0.000 2.165
+ATOM 946 C VAL 104 23.199 -40.479 31.033 0.600 1.870
+ATOM 947 O VAL 104 24.099 -41.153 30.551 -0.550 1.550
+ATOM 948 N LYS 105 21.995 -40.967 31.389 -0.400 1.830
+ATOM 949 H LYS 105 21.282 -40.356 31.736 0.250 0.800
+ATOM 950 CA LYS 105 21.735 -42.392 31.178 0.100 2.265
+ATOM 951 CB LYS 105 20.761 -42.893 32.242 0.000 2.235
+ATOM 952 CG LYS 105 21.338 -42.856 33.661 0.000 2.235
+ATOM 953 CD LYS 105 20.250 -42.605 34.709 0.000 2.235
+ATOM 954 CE LYS 105 19.106 -43.623 34.687 0.250 2.235
+ATOM 955 NZ LYS 105 17.968 -43.076 35.442 -0.300 1.650
+ATOM 956 HZ1 LYS 105 17.657 -42.199 34.976 0.350 0.600
+ATOM 957 HZ2 LYS 105 18.257 -42.864 36.418 0.350 0.600
+ATOM 958 HZ3 LYS 105 17.181 -43.756 35.444 0.350 0.600
+ATOM 959 C LYS 105 21.210 -42.703 29.788 0.600 1.870
+ATOM 960 O LYS 105 20.342 -42.017 29.262 -0.550 1.550
+ATOM 961 N LEU 106 21.799 -43.780 29.228 -0.400 1.830
+ATOM 962 H LEU 106 22.463 -44.311 29.754 0.250 0.800
+ATOM 963 CA LEU 106 21.371 -44.242 27.909 0.100 2.265
+ATOM 964 CB LEU 106 22.554 -44.811 27.119 0.000 2.235
+ATOM 965 CG LEU 106 22.747 -44.229 25.712 0.000 2.265
+ATOM 966 CD1 LEU 106 23.859 -44.965 24.960 0.000 2.165
+ATOM 967 CD2 LEU 106 21.458 -44.178 24.889 0.000 2.165
+ATOM 968 C LEU 106 20.279 -45.286 28.003 0.600 1.870
+ATOM 969 O LEU 106 20.465 -46.369 28.546 -0.550 1.550
+ATOM 970 N GLU 107 19.127 -44.894 27.438 -0.400 1.830
+ATOM 971 H GLU 107 19.073 -44.017 26.961 0.250 0.800
+ATOM 972 CA GLU 107 17.991 -45.808 27.483 0.100 2.265
+ATOM 973 CB GLU 107 16.691 -45.028 27.698 0.000 2.235
+ATOM 974 CG GLU 107 16.723 -44.024 28.861 0.000 2.235
+ATOM 975 CD GLU 107 16.940 -44.725 30.191 0.140 1.870
+ATOM 976 OE1 GLU 107 15.982 -45.280 30.729 -0.570 1.660
+ATOM 977 OE2 GLU 107 18.065 -44.708 30.686 -0.570 1.660
+ATOM 978 C GLU 107 17.887 -46.695 26.258 0.600 1.870
+ATOM 979 O GLU 107 17.674 -47.898 26.348 -0.550 1.550
+ATOM 980 N PHE 108 18.048 -46.030 25.098 -0.400 1.830
+ATOM 981 H PHE 108 18.223 -45.047 25.099 0.250 0.800
+ATOM 982 CA PHE 108 17.867 -46.746 23.839 0.100 2.265
+ATOM 983 CB PHE 108 16.501 -46.425 23.216 0.000 2.235
+ATOM 984 CG PHE 108 15.356 -46.641 24.181 0.000 2.040
+ATOM 985 CD1 PHE 108 15.061 -47.941 24.649 0.000 1.990
+ATOM 986 CD2 PHE 108 14.598 -45.526 24.599 0.000 1.990
+ATOM 987 CE1 PHE 108 14.004 -48.123 25.562 0.000 1.990
+ATOM 988 CE2 PHE 108 13.538 -45.705 25.509 0.000 1.990
+ATOM 989 CZ PHE 108 13.261 -47.002 25.989 0.000 1.990
+ATOM 990 C PHE 108 18.953 -46.425 22.833 0.600 1.870
+ATOM 991 O PHE 108 19.196 -45.274 22.503 -0.550 1.550
+ATOM 992 N SER 109 19.582 -47.500 22.337 -0.400 1.830
+ATOM 993 H SER 109 19.392 -48.418 22.684 0.250 0.800
+ATOM 994 CA SER 109 20.540 -47.290 21.256 0.100 2.265
+ATOM 995 CB SER 109 21.961 -47.582 21.748 0.250 2.235
+ATOM 996 OG SER 109 22.041 -48.903 22.305 -0.650 1.550
+ATOM 997 HG SER 109 21.915 -49.515 21.589 0.400 0.760
+ATOM 998 C SER 109 20.190 -48.143 20.058 0.600 1.870
+ATOM 999 O SER 109 19.994 -49.344 20.190 -0.550 1.550
+ATOM 1000 N PHE 110 20.105 -47.466 18.893 -0.400 1.830
+ATOM 1001 H PHE 110 20.252 -46.476 18.859 0.250 0.800
+ATOM 1002 CA PHE 110 19.727 -48.195 17.681 0.100 2.265
+ATOM 1003 CB PHE 110 18.218 -48.523 17.667 0.000 2.235
+ATOM 1004 CG PHE 110 17.331 -47.297 17.596 0.000 2.040
+ATOM 1005 CD1 PHE 110 16.774 -46.928 16.351 0.000 1.990
+ATOM 1006 CD2 PHE 110 17.055 -46.556 18.767 0.000 1.990
+ATOM 1007 CE1 PHE 110 15.926 -45.806 16.278 0.000 1.990
+ATOM 1008 CE2 PHE 110 16.203 -45.436 18.693 0.000 1.990
+ATOM 1009 CZ PHE 110 15.647 -45.072 17.450 0.000 1.990
+ATOM 1010 C PHE 110 20.169 -47.517 16.396 0.600 1.870
+ATOM 1011 O PHE 110 20.678 -46.404 16.396 -0.550 1.550
+ATOM 1012 N LYS 111 19.940 -48.250 15.290 -0.400 1.830
+ATOM 1013 H LYS 111 19.584 -49.182 15.360 0.250 0.800
+ATOM 1014 CA LYS 111 20.285 -47.689 13.984 0.100 2.265
+ATOM 1015 CB LYS 111 21.696 -48.140 13.577 0.000 2.235
+ATOM 1016 CG LYS 111 21.819 -49.659 13.422 0.000 2.235
+ATOM 1017 CD LYS 111 23.261 -50.162 13.402 0.000 2.235
+ATOM 1018 CE LYS 111 23.308 -51.686 13.276 0.250 2.235
+ATOM 1019 NZ LYS 111 24.668 -52.179 13.528 -0.300 1.650
+ATOM 1020 HZ1 LYS 111 25.350 -51.641 12.956 0.350 0.600
+ATOM 1021 HZ2 LYS 111 24.725 -53.187 13.281 0.350 0.600
+ATOM 1022 HZ3 LYS 111 24.897 -52.061 14.538 0.350 0.600
+ATOM 1023 C LYS 111 19.264 -48.035 12.913 0.600 1.870
+ATOM 1024 O LYS 111 18.539 -49.018 13.014 -0.550 1.550
+ATOM 1025 N ASP 112 19.266 -47.183 11.870 -0.400 1.830
+ATOM 1026 H ASP 112 19.801 -46.338 11.908 0.250 0.800
+ATOM 1027 CA ASP 112 18.496 -47.523 10.672 0.100 2.265
+ATOM 1028 CB ASP 112 17.100 -46.852 10.687 0.000 2.235
+ATOM 1029 CG ASP 112 17.104 -45.331 10.784 0.140 1.870
+ATOM 1030 OD1 ASP 112 18.082 -44.690 10.407 -0.570 1.660
+ATOM 1031 OD2 ASP 112 16.101 -44.787 11.239 -0.570 1.660
+ATOM 1032 C ASP 112 19.299 -47.308 9.396 0.600 1.870
+ATOM 1033 O ASP 112 20.525 -47.331 9.425 -0.550 1.550
+ATOM 1034 N ASN 113 18.578 -47.106 8.271 -0.400 1.830
+ATOM 1035 H ASN 113 17.577 -47.084 8.267 0.250 0.800
+ATOM 1036 CA ASN 113 19.301 -46.956 7.004 0.100 2.265
+ATOM 1037 CB ASN 113 18.341 -47.028 5.814 0.000 2.235
+ATOM 1038 CG ASN 113 17.485 -48.282 5.866 0.550 1.870
+ATOM 1039 OD1 ASN 113 16.295 -48.234 6.152 -0.550 1.550
+ATOM 1040 ND2 ASN 113 18.146 -49.416 5.573 -0.600 1.830
+ATOM 1041 HD21 ASN 113 19.122 -49.409 5.359 0.300 0.800
+ATOM 1042 HD22 ASN 113 17.658 -50.289 5.574 0.300 0.800
+ATOM 1043 C ASN 113 20.166 -45.709 6.883 0.600 1.870
+ATOM 1044 O ASN 113 21.137 -45.688 6.137 -0.550 1.550
+ATOM 1045 N SER 114 19.768 -44.674 7.648 -0.400 1.830
+ATOM 1046 H SER 114 18.981 -44.761 8.260 0.250 0.800
+ATOM 1047 CA SER 114 20.470 -43.400 7.506 0.100 2.265
+ATOM 1048 CB SER 114 19.525 -42.324 6.978 0.250 2.235
+ATOM 1049 OG SER 114 19.110 -42.646 5.652 -0.650 1.550
+ATOM 1050 HG SER 114 19.517 -42.003 5.086 0.400 0.760
+ATOM 1051 C SER 114 21.172 -42.867 8.737 0.600 1.870
+ATOM 1052 O SER 114 22.059 -42.030 8.630 -0.550 1.550
+ATOM 1053 N ASN 115 20.725 -43.350 9.912 -0.400 1.830
+ATOM 1054 H ASN 115 20.031 -44.068 9.962 0.250 0.800
+ATOM 1055 CA ASN 115 21.191 -42.664 11.116 0.100 2.265
+ATOM 1056 CB ASN 115 20.169 -41.626 11.608 0.000 2.235
+ATOM 1057 CG ASN 115 19.808 -40.607 10.546 0.550 1.870
+ATOM 1058 OD1 ASN 115 20.610 -39.770 10.146 -0.550 1.550
+ATOM 1059 ND2 ASN 115 18.553 -40.743 10.083 -0.600 1.830
+ATOM 1060 HD21 ASN 115 18.235 -40.204 9.302 0.300 0.800
+ATOM 1061 HD22 ASN 115 17.914 -41.390 10.503 0.300 0.800
+ATOM 1062 C ASN 115 21.544 -43.580 12.268 0.600 1.870
+ATOM 1063 O ASN 115 21.108 -44.721 12.362 -0.550 1.550
+ATOM 1064 N LEU 116 22.352 -42.979 13.161 -0.400 1.830
+ATOM 1065 H LEU 116 22.693 -42.062 12.959 0.250 0.800
+ATOM 1066 CA LEU 116 22.605 -43.579 14.469 0.100 2.265
+ATOM 1067 CB LEU 116 24.077 -43.459 14.887 0.000 2.235
+ATOM 1068 CG LEU 116 25.155 -44.073 13.978 0.000 2.265
+ATOM 1069 CD1 LEU 116 24.758 -45.445 13.432 0.000 2.165
+ATOM 1070 CD2 LEU 116 25.645 -43.107 12.899 0.000 2.165
+ATOM 1071 C LEU 116 21.747 -42.895 15.517 0.600 1.870
+ATOM 1072 O LEU 116 21.354 -41.745 15.354 -0.550 1.550
+ATOM 1073 N TYR 117 21.459 -43.654 16.591 -0.400 1.830
+ATOM 1074 H TYR 117 21.795 -44.594 16.663 0.250 0.800
+ATOM 1075 CA TYR 117 20.559 -43.103 17.603 0.100 2.265
+ATOM 1076 CB TYR 117 19.117 -43.585 17.408 0.000 2.235
+ATOM 1077 CG TYR 117 18.563 -43.199 16.055 0.000 2.040
+ATOM 1078 CD1 TYR 117 18.533 -44.171 15.034 0.000 1.990
+ATOM 1079 CE1 TYR 117 17.991 -43.831 13.787 0.000 1.990
+ATOM 1080 CD2 TYR 117 18.087 -41.888 15.850 0.000 1.990
+ATOM 1081 CE2 TYR 117 17.550 -41.547 14.597 0.000 1.990
+ATOM 1082 CZ TYR 117 17.504 -42.526 13.582 0.250 2.040
+ATOM 1083 OH TYR 117 16.974 -42.200 12.351 -0.650 1.550
+ATOM 1084 HH TYR 117 17.024 -42.960 11.781 0.400 0.760
+ATOM 1085 C TYR 117 20.982 -43.425 19.019 0.600 1.870
+ATOM 1086 O TYR 117 21.211 -44.575 19.376 -0.550 1.550
+ATOM 1087 N MET 118 21.042 -42.336 19.813 -0.400 1.830
+ATOM 1088 H MET 118 20.936 -41.419 19.427 0.250 0.800
+ATOM 1089 CA MET 118 21.259 -42.510 21.248 0.100 2.265
+ATOM 1090 CB MET 118 22.689 -42.124 21.642 0.000 2.235
+ATOM 1091 CG MET 118 23.719 -43.169 21.199 0.060 2.235
+ATOM 1092 SD MET 118 25.418 -42.677 21.514 -0.120 1.970
+ATOM 1093 CE MET 118 25.508 -41.361 20.293 0.060 2.165
+ATOM 1094 C MET 118 20.225 -41.770 22.072 0.600 1.870
+ATOM 1095 O MET 118 20.400 -40.637 22.510 -0.550 1.550
+ATOM 1096 N VAL 119 19.115 -42.508 22.247 -0.400 1.830
+ATOM 1097 H VAL 119 19.091 -43.426 21.852 0.250 0.800
+ATOM 1098 CA VAL 119 17.985 -42.040 23.046 0.100 2.265
+ATOM 1099 CB VAL 119 16.717 -42.836 22.693 0.000 2.265
+ATOM 1100 CG1 VAL 119 15.461 -42.250 23.347 0.000 2.165
+ATOM 1101 CG2 VAL 119 16.546 -42.961 21.179 0.000 2.165
+ATOM 1102 C VAL 119 18.258 -42.079 24.540 0.600 1.870
+ATOM 1103 O VAL 119 18.097 -43.086 25.219 -0.550 1.550
+ATOM 1104 N MET 120 18.697 -40.906 25.010 -0.400 1.830
+ATOM 1105 H MET 120 18.726 -40.130 24.380 0.250 0.800
+ATOM 1106 CA MET 120 19.033 -40.775 26.425 0.100 2.265
+ATOM 1107 CB MET 120 20.431 -40.154 26.550 0.000 2.235
+ATOM 1108 CG MET 120 20.682 -38.943 25.643 0.060 2.235
+ATOM 1109 SD MET 120 22.363 -38.312 25.778 -0.120 1.970
+ATOM 1110 CE MET 120 22.365 -37.312 24.286 0.060 2.165
+ATOM 1111 C MET 120 17.954 -40.030 27.197 0.600 1.870
+ATOM 1112 O MET 120 16.900 -39.731 26.654 -0.550 1.550
+ATOM 1113 N GLU 121 18.236 -39.747 28.485 -0.400 1.830
+ATOM 1114 H GLU 121 19.106 -40.011 28.906 0.250 0.800
+ATOM 1115 CA GLU 121 17.201 -39.068 29.273 0.100 2.265
+ATOM 1116 CB GLU 121 17.554 -39.077 30.759 0.000 2.235
+ATOM 1117 CG GLU 121 17.738 -40.469 31.360 0.000 2.235
+ATOM 1118 CD GLU 121 18.106 -40.337 32.826 0.140 1.870
+ATOM 1119 OE1 GLU 121 19.145 -39.747 33.130 -0.570 1.660
+ATOM 1120 OE2 GLU 121 17.354 -40.829 33.663 -0.570 1.660
+ATOM 1121 C GLU 121 16.933 -37.632 28.860 0.600 1.870
+ATOM 1122 O GLU 121 17.783 -36.957 28.292 -0.550 1.550
+ATOM 1123 N TYR 122 15.705 -37.196 29.208 -0.400 1.830
+ATOM 1124 H TYR 122 15.066 -37.807 29.676 0.250 0.800
+ATOM 1125 CA TYR 122 15.433 -35.769 29.058 0.100 2.265
+ATOM 1126 CB TYR 122 14.054 -35.498 28.436 0.000 2.235
+ATOM 1127 CG TYR 122 13.849 -34.019 28.159 0.000 2.040
+ATOM 1128 CD1 TYR 122 14.734 -33.341 27.294 0.000 1.990
+ATOM 1129 CE1 TYR 122 14.522 -31.978 27.032 0.000 1.990
+ATOM 1130 CD2 TYR 122 12.765 -33.356 28.774 0.000 1.990
+ATOM 1131 CE2 TYR 122 12.550 -31.993 28.504 0.000 1.990
+ATOM 1132 CZ TYR 122 13.429 -31.321 27.628 0.250 2.040
+ATOM 1133 OH TYR 122 13.217 -29.987 27.337 -0.650 1.550
+ATOM 1134 HH TYR 122 12.610 -29.609 27.961 0.400 0.760
+ATOM 1135 C TYR 122 15.596 -34.999 30.348 0.600 1.870
+ATOM 1136 O TYR 122 14.855 -35.142 31.315 -0.550 1.550
+ATOM 1137 N VAL 123 16.614 -34.135 30.266 -0.400 1.830
+ATOM 1138 H VAL 123 17.149 -34.104 29.422 0.250 0.800
+ATOM 1139 CA VAL 123 16.793 -33.130 31.305 0.100 2.265
+ATOM 1140 CB VAL 123 18.272 -33.079 31.731 0.000 2.265
+ATOM 1141 CG1 VAL 123 19.211 -33.049 30.527 0.000 2.165
+ATOM 1142 CG2 VAL 123 18.566 -31.946 32.712 0.000 2.165
+ATOM 1143 C VAL 123 16.249 -31.786 30.848 0.600 1.870
+ATOM 1144 O VAL 123 16.697 -31.182 29.880 -0.550 1.550
+ATOM 1145 N ALA 124 15.215 -31.370 31.599 -0.400 1.830
+ATOM 1146 H ALA 124 14.965 -31.881 32.422 0.250 0.800
+ATOM 1147 CA ALA 124 14.472 -30.175 31.203 0.100 2.265
+ATOM 1148 CB ALA 124 13.042 -30.244 31.747 0.000 2.165
+ATOM 1149 C ALA 124 15.086 -28.851 31.622 0.600 1.870
+ATOM 1150 O ALA 124 14.634 -27.792 31.209 -0.550 1.550
+ATOM 1151 N GLY 125 16.132 -28.962 32.469 -0.400 1.830
+ATOM 1152 H GLY 125 16.481 -29.858 32.742 0.250 0.800
+ATOM 1153 CA GLY 125 16.775 -27.749 32.969 0.100 2.235
+ATOM 1154 C GLY 125 17.745 -27.089 32.010 0.600 1.870
+ATOM 1155 O GLY 125 18.036 -25.905 32.116 -0.550 1.550
+ATOM 1156 N GLY 126 18.216 -27.899 31.045 -0.400 1.830
+ATOM 1157 H GLY 126 18.018 -28.878 31.054 0.250 0.800
+ATOM 1158 CA GLY 126 19.036 -27.293 29.996 0.100 2.235
+ATOM 1159 C GLY 126 20.485 -27.078 30.375 0.600 1.870
+ATOM 1160 O GLY 126 20.972 -27.574 31.384 -0.550 1.550
+ATOM 1161 N GLU 127 21.154 -26.309 29.496 -0.400 1.830
+ATOM 1162 H GLU 127 20.674 -25.872 28.734 0.250 0.800
+ATOM 1163 CA GLU 127 22.588 -26.109 29.690 0.100 2.265
+ATOM 1164 CB GLU 127 23.236 -25.725 28.358 0.000 2.235
+ATOM 1165 CG GLU 127 23.075 -26.825 27.300 0.000 2.235
+ATOM 1166 CD GLU 127 23.616 -26.404 25.944 0.140 1.870
+ATOM 1167 OE1 GLU 127 24.580 -25.645 25.890 -0.570 1.660
+ATOM 1168 OE2 GLU 127 23.067 -26.843 24.936 -0.570 1.660
+ATOM 1169 C GLU 127 22.943 -25.109 30.773 0.600 1.870
+ATOM 1170 O GLU 127 22.230 -24.145 31.023 -0.550 1.550
+ATOM 1171 N MET 128 24.108 -25.393 31.394 -0.400 1.830
+ATOM 1172 H MET 128 24.637 -26.191 31.102 0.250 0.800
+ATOM 1173 CA MET 128 24.635 -24.483 32.412 0.100 2.265
+ATOM 1174 CB MET 128 25.760 -25.157 33.202 0.000 2.235
+ATOM 1175 CG MET 128 26.004 -24.528 34.577 0.060 2.235
+ATOM 1176 SD MET 128 27.407 -25.246 35.440 -0.120 1.970
+ATOM 1177 CE MET 128 28.689 -24.427 34.483 0.060 2.165
+ATOM 1178 C MET 128 25.091 -23.148 31.849 0.600 1.870
+ATOM 1179 O MET 128 25.141 -22.141 32.542 -0.550 1.550
+ATOM 1180 N PHE 129 25.370 -23.189 30.528 -0.400 1.830
+ATOM 1181 H PHE 129 25.376 -24.072 30.056 0.250 0.800
+ATOM 1182 CA PHE 129 25.623 -21.971 29.757 0.100 2.265
+ATOM 1183 CB PHE 129 25.961 -22.387 28.322 0.000 2.235
+ATOM 1184 CG PHE 129 26.634 -21.273 27.557 0.000 2.040
+ATOM 1185 CD1 PHE 129 25.858 -20.424 26.738 0.000 1.990
+ATOM 1186 CD2 PHE 129 28.032 -21.114 27.663 0.000 1.990
+ATOM 1187 CE1 PHE 129 26.494 -19.404 26.004 0.000 1.990
+ATOM 1188 CE2 PHE 129 28.669 -20.098 26.927 0.000 1.990
+ATOM 1189 CZ PHE 129 27.894 -19.254 26.103 0.000 1.990
+ATOM 1190 C PHE 129 24.469 -20.972 29.786 0.600 1.870
+ATOM 1191 O PHE 129 24.652 -19.768 29.914 -0.550 1.550
+ATOM 1192 N SER 130 23.260 -21.559 29.678 -0.400 1.830
+ATOM 1193 H SER 130 23.196 -22.557 29.651 0.250 0.800
+ATOM 1194 CA SER 130 22.046 -20.739 29.699 0.100 2.265
+ATOM 1195 CB SER 130 20.869 -21.541 29.145 0.250 2.235
+ATOM 1196 OG SER 130 21.138 -21.921 27.791 -0.650 1.550
+ATOM 1197 HG SER 130 21.876 -22.517 27.797 0.400 0.760
+ATOM 1198 C SER 130 21.686 -20.142 31.050 0.600 1.870
+ATOM 1199 O SER 130 20.969 -19.153 31.148 -0.550 1.550
+ATOM 1200 N HSD 131 22.227 -20.788 32.097 -0.400 1.830
+ATOM 1201 H HSD 131 22.832 -21.571 31.957 0.250 0.800
+ATOM 1202 CA HSD 131 21.994 -20.232 33.428 0.100 2.265
+ATOM 1203 CB HSD 131 21.876 -21.342 34.470 0.000 2.235
+ATOM 1204 CG HSD 131 20.676 -22.192 34.142 0.100 2.040
+ATOM 1205 ND1 HSD 131 19.405 -21.748 34.183 -0.400 1.720
+ATOM 1206 CE1 HSD 131 18.602 -22.795 33.809 0.300 2.100
+ATOM 1207 CD2 HSD 131 20.675 -23.529 33.739 0.100 2.100
+ATOM 1208 NE2 HSD 131 19.386 -23.886 33.539 -0.400 1.720
+ATOM 1209 HE2 HSD 131 19.074 -24.773 33.272 0.300 0.800
+ATOM 1210 C HSD 131 23.031 -19.219 33.855 0.600 1.870
+ATOM 1211 O HSD 131 22.726 -18.212 34.478 -0.550 1.550
+ATOM 1212 N LEU 132 24.283 -19.531 33.473 -0.400 1.830
+ATOM 1213 H LEU 132 24.442 -20.336 32.904 0.250 0.800
+ATOM 1214 CA LEU 132 25.391 -18.666 33.873 0.100 2.265
+ATOM 1215 CB LEU 132 26.731 -19.313 33.513 0.000 2.235
+ATOM 1216 CG LEU 132 27.963 -18.544 34.002 0.000 2.265
+ATOM 1217 CD1 LEU 132 27.968 -18.331 35.518 0.000 2.165
+ATOM 1218 CD2 LEU 132 29.244 -19.215 33.525 0.000 2.165
+ATOM 1219 C LEU 132 25.300 -17.265 33.305 0.600 1.870
+ATOM 1220 O LEU 132 25.438 -16.282 34.019 -0.550 1.550
+ATOM 1221 N ARG 133 25.044 -17.225 31.984 -0.400 1.830
+ATOM 1222 H ARG 133 24.894 -18.071 31.470 0.250 0.800
+ATOM 1223 CA ARG 133 24.989 -15.917 31.331 0.100 2.265
+ATOM 1224 CB ARG 133 25.090 -16.058 29.805 0.000 2.235
+ATOM 1225 CG ARG 133 26.239 -16.943 29.293 0.000 2.235
+ATOM 1226 CD ARG 133 27.652 -16.489 29.674 0.100 2.235
+ATOM 1227 NE ARG 133 28.658 -17.369 29.072 -0.400 1.830
+ATOM 1228 HE ARG 133 28.419 -17.883 28.247 0.300 0.800
+ATOM 1229 CZ ARG 133 29.908 -17.457 29.582 0.500 1.870
+ATOM 1230 NH1 ARG 133 30.257 -16.761 30.658 -0.450 1.830
+ATOM 1231 HH11 ARG 133 29.614 -16.139 31.105 0.350 0.600
+ATOM 1232 HH12 ARG 133 31.179 -16.861 31.036 0.350 0.600
+ATOM 1233 NH2 ARG 133 30.810 -18.253 29.008 -0.450 1.830
+ATOM 1234 HH21 ARG 133 30.580 -18.775 28.187 0.350 0.600
+ATOM 1235 HH22 ARG 133 31.730 -18.332 29.400 0.350 0.600
+ATOM 1236 C ARG 133 23.781 -15.068 31.709 0.600 1.870
+ATOM 1237 O ARG 133 23.804 -13.846 31.633 -0.550 1.550
+ATOM 1238 N ARG 134 22.723 -15.785 32.145 -0.400 1.830
+ATOM 1239 H ARG 134 22.787 -16.780 32.233 0.250 0.800
+ATOM 1240 CA ARG 134 21.503 -15.085 32.542 0.100 2.265
+ATOM 1241 CB ARG 134 20.319 -16.045 32.477 0.000 2.235
+ATOM 1242 CG ARG 134 18.974 -15.348 32.255 0.000 2.235
+ATOM 1243 CD ARG 134 17.795 -16.324 32.216 0.100 2.235
+ATOM 1244 NE ARG 134 17.523 -16.894 33.534 -0.400 1.830
+ATOM 1245 HE ARG 134 17.070 -16.322 34.220 0.300 0.800
+ATOM 1246 CZ ARG 134 17.865 -18.166 33.846 0.500 1.870
+ATOM 1247 NH1 ARG 134 18.510 -18.950 32.982 -0.450 1.830
+ATOM 1248 HH11 ARG 134 18.760 -19.884 33.244 0.350 0.600
+ATOM 1249 HH12 ARG 134 18.762 -18.617 32.070 0.350 0.600
+ATOM 1250 NH2 ARG 134 17.550 -18.639 35.049 -0.450 1.830
+ATOM 1251 HH21 ARG 134 17.076 -18.055 35.709 0.350 0.600
+ATOM 1252 HH22 ARG 134 17.784 -19.581 35.294 0.350 0.600
+ATOM 1253 C ARG 134 21.580 -14.407 33.900 0.600 1.870
+ATOM 1254 O ARG 134 21.077 -13.310 34.108 -0.550 1.550
+ATOM 1255 N ILE 135 22.262 -15.117 34.817 -0.400 1.830
+ATOM 1256 H ILE 135 22.628 -16.018 34.580 0.250 0.800
+ATOM 1257 CA ILE 135 22.528 -14.509 36.122 0.100 2.265
+ATOM 1258 CB ILE 135 22.482 -15.604 37.210 0.000 2.265
+ATOM 1259 CG2 ILE 135 23.665 -16.568 37.064 0.000 2.165
+ATOM 1260 CG1 ILE 135 22.398 -15.052 38.639 0.000 2.235
+ATOM 1261 CD1 ILE 135 21.201 -14.120 38.847 0.000 2.165
+ATOM 1262 C ILE 135 23.811 -13.673 36.170 0.600 1.870
+ATOM 1263 O ILE 135 24.118 -12.999 37.148 -0.550 1.550
+ATOM 1264 N GLY 136 24.555 -13.756 35.048 -0.400 1.830
+ATOM 1265 H GLY 136 24.254 -14.314 34.276 0.250 0.800
+ATOM 1266 CA GLY 136 25.881 -13.146 35.025 0.100 2.235
+ATOM 1267 C GLY 136 26.924 -14.083 35.597 0.600 1.870
+ATOM 1268 O GLY 136 27.752 -14.654 34.898 -0.550 1.550
+ATOM 1269 N ARG 137 26.814 -14.213 36.932 -0.400 1.830
+ATOM 1270 H ARG 137 26.116 -13.685 37.414 0.250 0.800
+ATOM 1271 CA ARG 137 27.730 -15.096 37.646 0.100 2.265
+ATOM 1272 CB ARG 137 28.905 -14.295 38.239 0.000 2.235
+ATOM 1273 CG ARG 137 28.732 -13.556 39.586 0.000 2.235
+ATOM 1274 CD ARG 137 27.645 -12.473 39.703 0.100 2.235
+ATOM 1275 NE ARG 137 26.321 -13.058 39.925 -0.400 1.830
+ATOM 1276 HE ARG 137 25.903 -13.641 39.227 0.300 0.800
+ATOM 1277 CZ ARG 137 25.681 -12.923 41.107 0.500 1.870
+ATOM 1278 NH1 ARG 137 26.168 -12.152 42.081 -0.450 1.830
+ATOM 1279 HH11 ARG 137 27.022 -11.649 41.954 0.350 0.600
+ATOM 1280 HH12 ARG 137 25.676 -12.070 42.948 0.350 0.600
+ATOM 1281 NH2 ARG 137 24.540 -13.580 41.298 -0.450 1.830
+ATOM 1282 HH21 ARG 137 24.174 -14.170 40.576 0.350 0.600
+ATOM 1283 HH22 ARG 137 24.046 -13.490 42.163 0.350 0.600
+ATOM 1284 C ARG 137 27.055 -15.959 38.696 0.600 1.870
+ATOM 1285 O ARG 137 25.930 -15.715 39.119 -0.550 1.550
+ATOM 1286 N PHE 138 27.832 -16.968 39.119 -0.400 1.830
+ATOM 1287 H PHE 138 28.733 -17.100 38.709 0.250 0.800
+ATOM 1288 CA PHE 138 27.450 -17.701 40.321 0.100 2.265
+ATOM 1289 CB PHE 138 27.691 -19.212 40.161 0.000 2.235
+ATOM 1290 CG PHE 138 26.905 -19.848 39.028 0.000 2.040
+ATOM 1291 CD1 PHE 138 25.625 -19.374 38.659 0.000 1.990
+ATOM 1292 CD2 PHE 138 27.485 -20.947 38.358 0.000 1.990
+ATOM 1293 CE1 PHE 138 24.920 -20.008 37.616 0.000 1.990
+ATOM 1294 CE2 PHE 138 26.784 -21.584 37.313 0.000 1.990
+ATOM 1295 CZ PHE 138 25.504 -21.110 36.956 0.000 1.990
+ATOM 1296 C PHE 138 28.253 -17.193 41.501 0.600 1.870
+ATOM 1297 O PHE 138 29.391 -16.762 41.357 -0.550 1.550
+ATOM 1298 N SER 139 27.610 -17.280 42.680 -0.400 1.830
+ATOM 1299 H SER 139 26.669 -17.615 42.727 0.250 0.800
+ATOM 1300 CA SER 139 28.360 -17.024 43.911 0.100 2.265
+ATOM 1301 CB SER 139 27.378 -16.724 45.046 0.250 2.235
+ATOM 1302 OG SER 139 26.365 -17.737 45.098 -0.650 1.550
+ATOM 1303 HG SER 139 26.808 -18.563 45.242 0.400 0.760
+ATOM 1304 C SER 139 29.278 -18.189 44.252 0.600 1.870
+ATOM 1305 O SER 139 29.199 -19.241 43.632 -0.550 1.550
+ATOM 1306 N GLU 140 30.151 -17.966 45.256 -0.400 1.830
+ATOM 1307 H GLU 140 30.173 -17.089 45.736 0.250 0.800
+ATOM 1308 CA GLU 140 31.070 -19.058 45.605 0.100 2.265
+ATOM 1309 CB GLU 140 32.226 -18.585 46.501 0.000 2.235
+ATOM 1310 CG GLU 140 33.151 -17.595 45.786 0.000 2.235
+ATOM 1311 CD GLU 140 34.422 -17.383 46.591 0.140 1.870
+ATOM 1312 OE1 GLU 140 35.102 -18.363 46.889 -0.570 1.660
+ATOM 1313 OE2 GLU 140 34.735 -16.241 46.909 -0.570 1.660
+ATOM 1314 C GLU 140 30.491 -20.397 46.072 0.600 1.870
+ATOM 1315 O GLU 140 30.886 -21.417 45.523 -0.550 1.550
+ATOM 1316 N PRO 141 29.541 -20.410 47.063 -0.250 1.830
+ATOM 1317 CD PRO 141 29.045 -19.306 47.888 0.100 2.235
+ATOM 1318 CA PRO 141 28.890 -21.686 47.425 0.100 2.265
+ATOM 1319 CB PRO 141 27.919 -21.291 48.543 0.000 2.235
+ATOM 1320 CG PRO 141 28.462 -19.988 49.116 0.000 2.235
+ATOM 1321 C PRO 141 28.169 -22.407 46.286 0.600 1.870
+ATOM 1322 O PRO 141 28.034 -23.623 46.271 -0.550 1.550
+ATOM 1323 N HIS 142 27.714 -21.578 45.325 -0.400 1.830
+ATOM 1324 H HIS 142 27.924 -20.603 45.380 0.250 0.800
+ATOM 1325 CA HIS 142 27.019 -22.109 44.153 0.100 2.265
+ATOM 1326 CB HIS 142 26.224 -20.962 43.516 0.000 2.235
+ATOM 1327 CG HIS 142 25.207 -21.432 42.500 0.100 2.040
+ATOM 1328 ND1 HIS 142 24.541 -20.575 41.703 -0.400 1.720
+ATOM 1329 HD1 HIS 142 24.622 -19.600 41.686 0.300 0.800
+ATOM 1330 CD2 HIS 142 24.779 -22.733 42.221 0.100 2.100
+ATOM 1331 NE2 HIS 142 23.847 -22.651 41.246 -0.400 1.720
+ATOM 1332 CE1 HIS 142 23.703 -21.326 40.925 0.300 2.100
+ATOM 1333 C HIS 142 27.969 -22.773 43.163 0.600 1.870
+ATOM 1334 O HIS 142 27.724 -23.855 42.643 -0.550 1.550
+ATOM 1335 N ALA 143 29.103 -22.073 42.969 -0.400 1.830
+ATOM 1336 H ALA 143 29.237 -21.217 43.466 0.250 0.800
+ATOM 1337 CA ALA 143 30.180 -22.631 42.151 0.100 2.265
+ATOM 1338 CB ALA 143 31.257 -21.572 41.898 0.000 2.165
+ATOM 1339 C ALA 143 30.834 -23.856 42.772 0.600 1.870
+ATOM 1340 O ALA 143 31.354 -24.721 42.084 -0.550 1.550
+ATOM 1341 N ARG 144 30.756 -23.888 44.119 -0.400 1.830
+ATOM 1342 H ARG 144 30.291 -23.150 44.608 0.250 0.800
+ATOM 1343 CA ARG 144 31.286 -25.020 44.873 0.100 2.265
+ATOM 1344 CB ARG 144 31.473 -24.603 46.329 0.000 2.235
+ATOM 1345 CG ARG 144 32.322 -25.560 47.164 0.000 2.235
+ATOM 1346 CD ARG 144 32.457 -25.068 48.602 0.100 2.235
+ATOM 1347 NE ARG 144 33.116 -23.763 48.642 -0.400 1.830
+ATOM 1348 HE ARG 144 34.000 -23.643 48.190 0.300 0.800
+ATOM 1349 CZ ARG 144 32.572 -22.740 49.333 0.500 1.870
+ATOM 1350 NH1 ARG 144 31.418 -22.883 49.979 -0.450 1.830
+ATOM 1351 HH11 ARG 144 31.042 -22.117 50.500 0.350 0.600
+ATOM 1352 HH12 ARG 144 30.926 -23.752 49.950 0.350 0.600
+ATOM 1353 NH2 ARG 144 33.194 -21.568 49.369 -0.450 1.830
+ATOM 1354 HH21 ARG 144 34.058 -21.449 48.879 0.350 0.600
+ATOM 1355 HH22 ARG 144 32.805 -20.803 49.883 0.350 0.600
+ATOM 1356 C ARG 144 30.428 -26.260 44.768 0.600 1.870
+ATOM 1357 O ARG 144 30.922 -27.378 44.698 -0.550 1.550
+ATOM 1358 N PHE 145 29.106 -26.002 44.719 -0.400 1.830
+ATOM 1359 H PHE 145 28.762 -25.066 44.817 0.250 0.800
+ATOM 1360 CA PHE 145 28.174 -27.110 44.521 0.100 2.265
+ATOM 1361 CB PHE 145 26.735 -26.586 44.625 0.000 2.235
+ATOM 1362 CG PHE 145 25.723 -27.710 44.575 0.000 2.040
+ATOM 1363 CD1 PHE 145 25.648 -28.634 45.641 0.000 1.990
+ATOM 1364 CD2 PHE 145 24.867 -27.810 43.457 0.000 1.990
+ATOM 1365 CE1 PHE 145 24.695 -29.669 45.592 0.000 1.990
+ATOM 1366 CE2 PHE 145 23.912 -28.843 43.406 0.000 1.990
+ATOM 1367 CZ PHE 145 23.834 -29.756 44.478 0.000 1.990
+ATOM 1368 C PHE 145 28.411 -27.864 43.221 0.600 1.870
+ATOM 1369 O PHE 145 28.505 -29.084 43.198 -0.550 1.550
+ATOM 1370 N TYR 146 28.540 -27.060 42.145 -0.400 1.830
+ATOM 1371 H TYR 146 28.517 -26.066 42.257 0.250 0.800
+ATOM 1372 CA TYR 146 28.765 -27.677 40.838 0.100 2.265
+ATOM 1373 CB TYR 146 28.434 -26.684 39.711 0.000 2.235
+ATOM 1374 CG TYR 146 26.960 -26.310 39.667 0.000 2.040
+ATOM 1375 CD1 TYR 146 25.979 -27.246 40.061 0.000 1.990
+ATOM 1376 CE1 TYR 146 24.623 -26.897 39.993 0.000 1.990
+ATOM 1377 CD2 TYR 146 26.604 -25.025 39.203 0.000 1.990
+ATOM 1378 CE2 TYR 146 25.245 -24.675 39.128 0.000 1.990
+ATOM 1379 CZ TYR 146 24.270 -25.616 39.528 0.250 2.040
+ATOM 1380 OH TYR 146 22.934 -25.274 39.462 -0.650 1.550
+ATOM 1381 HH TYR 146 22.402 -26.001 39.764 0.400 0.760
+ATOM 1382 C TYR 146 30.144 -28.284 40.642 0.600 1.870
+ATOM 1383 O TYR 146 30.304 -29.316 40.001 -0.550 1.550
+ATOM 1384 N ALA 147 31.137 -27.595 41.243 -0.400 1.830
+ATOM 1385 H ALA 147 30.923 -26.783 41.785 0.250 0.800
+ATOM 1386 CA ALA 147 32.521 -28.056 41.118 0.100 2.265
+ATOM 1387 CB ALA 147 33.503 -27.019 41.667 0.000 2.165
+ATOM 1388 C ALA 147 32.790 -29.373 41.816 0.600 1.870
+ATOM 1389 O ALA 147 33.477 -30.239 41.292 -0.550 1.550
+ATOM 1390 N ALA 148 32.178 -29.496 43.013 -0.400 1.830
+ATOM 1391 H ALA 148 31.656 -28.728 43.383 0.250 0.800
+ATOM 1392 CA ALA 148 32.277 -30.751 43.761 0.100 2.265
+ATOM 1393 CB ALA 148 31.577 -30.622 45.111 0.000 2.165
+ATOM 1394 C ALA 148 31.715 -31.965 43.042 0.600 1.870
+ATOM 1395 O ALA 148 32.233 -33.071 43.149 -0.550 1.550
+ATOM 1396 N GLN 149 30.644 -31.690 42.267 -0.400 1.830
+ATOM 1397 H GLN 149 30.283 -30.757 42.243 0.250 0.800
+ATOM 1398 CA GLN 149 30.073 -32.757 41.441 0.100 2.265
+ATOM 1399 CB GLN 149 28.719 -32.343 40.866 0.000 2.235
+ATOM 1400 CG GLN 149 27.733 -31.880 41.935 0.000 2.235
+ATOM 1401 CD GLN 149 26.399 -31.557 41.307 0.550 1.870
+ATOM 1402 OE1 GLN 149 25.959 -30.414 41.237 -0.550 1.550
+ATOM 1403 NE2 GLN 149 25.761 -32.647 40.859 -0.600 1.830
+ATOM 1404 HE21 GLN 149 26.180 -33.554 40.913 0.300 0.800
+ATOM 1405 HE22 GLN 149 24.850 -32.572 40.462 0.300 0.800
+ATOM 1406 C GLN 149 30.983 -33.232 40.321 0.600 1.870
+ATOM 1407 O GLN 149 30.980 -34.395 39.942 -0.550 1.550
+ATOM 1408 N ILE 150 31.784 -32.264 39.829 -0.400 1.830
+ATOM 1409 H ILE 150 31.745 -31.334 40.200 0.250 0.800
+ATOM 1410 CA ILE 150 32.764 -32.587 38.790 0.100 2.265
+ATOM 1411 CB ILE 150 33.120 -31.315 38.001 0.000 2.265
+ATOM 1412 CG2 ILE 150 34.121 -31.583 36.872 0.000 2.165
+ATOM 1413 CG1 ILE 150 31.855 -30.701 37.401 0.000 2.235
+ATOM 1414 CD1 ILE 150 31.204 -31.610 36.355 0.000 2.165
+ATOM 1415 C ILE 150 34.004 -33.302 39.310 0.600 1.870
+ATOM 1416 O ILE 150 34.617 -34.097 38.608 -0.550 1.550
+ATOM 1417 N VAL 151 34.329 -33.017 40.592 -0.400 1.830
+ATOM 1418 H VAL 151 33.786 -32.356 41.112 0.250 0.800
+ATOM 1419 CA VAL 151 35.430 -33.758 41.217 0.100 2.265
+ATOM 1420 CB VAL 151 35.823 -33.137 42.568 0.000 2.265
+ATOM 1421 CG1 VAL 151 37.045 -33.828 43.177 0.000 2.165
+ATOM 1422 CG2 VAL 151 36.088 -31.637 42.450 0.000 2.165
+ATOM 1423 C VAL 151 35.109 -35.237 41.377 0.600 1.870
+ATOM 1424 O VAL 151 35.937 -36.106 41.136 -0.550 1.550
+ATOM 1425 N LEU 152 33.832 -35.460 41.753 -0.400 1.830
+ATOM 1426 H LEU 152 33.235 -34.677 41.936 0.250 0.800
+ATOM 1427 CA LEU 152 33.324 -36.827 41.876 0.100 2.265
+ATOM 1428 CB LEU 152 32.004 -36.829 42.649 0.000 2.235
+ATOM 1429 CG LEU 152 32.145 -36.278 44.069 0.000 2.265
+ATOM 1430 CD1 LEU 152 30.787 -36.147 44.759 0.000 2.165
+ATOM 1431 CD2 LEU 152 33.142 -37.082 44.908 0.000 2.165
+ATOM 1432 C LEU 152 33.169 -37.579 40.565 0.600 1.870
+ATOM 1433 O LEU 152 33.483 -38.760 40.464 -0.550 1.550
+ATOM 1434 N THR 153 32.695 -36.826 39.552 -0.400 1.830
+ATOM 1435 H THR 153 32.450 -35.869 39.710 0.250 0.800
+ATOM 1436 CA THR 153 32.548 -37.412 38.220 0.100 2.265
+ATOM 1437 CB THR 153 31.740 -36.459 37.326 0.250 2.265
+ATOM 1438 OG1 THR 153 30.454 -36.235 37.910 -0.650 1.550
+ATOM 1439 HG1 THR 153 30.020 -35.585 37.373 0.400 0.760
+ATOM 1440 CG2 THR 153 31.577 -36.952 35.887 0.000 2.165
+ATOM 1441 C THR 153 33.871 -37.810 37.583 0.600 1.870
+ATOM 1442 O THR 153 34.000 -38.877 37.002 -0.550 1.550
+ATOM 1443 N PHE 154 34.861 -36.913 37.757 -0.400 1.830
+ATOM 1444 H PHE 154 34.693 -36.073 38.274 0.250 0.800
+ATOM 1445 CA PHE 154 36.198 -37.226 37.249 0.100 2.265
+ATOM 1446 CB PHE 154 37.013 -35.952 36.980 0.000 2.235
+ATOM 1447 CG PHE 154 36.477 -35.078 35.857 0.000 2.040
+ATOM 1448 CD1 PHE 154 35.524 -35.556 34.926 0.000 1.990
+ATOM 1449 CD2 PHE 154 36.978 -33.761 35.754 0.000 1.990
+ATOM 1450 CE1 PHE 154 35.074 -34.718 33.887 0.000 1.990
+ATOM 1451 CE2 PHE 154 36.535 -32.920 34.713 0.000 1.990
+ATOM 1452 CZ PHE 154 35.587 -33.408 33.790 0.000 1.990
+ATOM 1453 C PHE 154 37.003 -38.183 38.117 0.600 1.870
+ATOM 1454 O PHE 154 37.969 -38.781 37.664 -0.550 1.550
+ATOM 1455 N GLU 155 36.547 -38.343 39.377 -0.400 1.830
+ATOM 1456 H GLU 155 35.768 -37.807 39.706 0.250 0.800
+ATOM 1457 CA GLU 155 37.133 -39.401 40.207 0.100 2.265
+ATOM 1458 CB GLU 155 36.755 -39.175 41.679 0.000 2.235
+ATOM 1459 CG GLU 155 37.416 -40.129 42.681 0.000 2.235
+ATOM 1460 CD GLU 155 37.131 -39.687 44.107 0.140 1.870
+ATOM 1461 OE1 GLU 155 38.070 -39.289 44.791 -0.570 1.660
+ATOM 1462 OE2 GLU 155 35.979 -39.737 44.538 -0.570 1.660
+ATOM 1463 C GLU 155 36.733 -40.785 39.709 0.600 1.870
+ATOM 1464 O GLU 155 37.532 -41.711 39.615 -0.550 1.550
+ATOM 1465 N TYR 156 35.441 -40.829 39.325 -0.400 1.830
+ATOM 1466 H TYR 156 34.859 -40.027 39.460 0.250 0.800
+ATOM 1467 CA TYR 156 34.883 -41.993 38.645 0.100 2.265
+ATOM 1468 CB TYR 156 33.364 -41.792 38.541 0.000 2.235
+ATOM 1469 CG TYR 156 32.675 -42.960 37.878 0.000 2.040
+ATOM 1470 CD1 TYR 156 32.210 -42.807 36.555 0.000 1.990
+ATOM 1471 CE1 TYR 156 31.593 -43.896 35.924 0.000 1.990
+ATOM 1472 CD2 TYR 156 32.520 -44.164 38.593 0.000 1.990
+ATOM 1473 CE2 TYR 156 31.902 -45.252 37.960 0.000 1.990
+ATOM 1474 CZ TYR 156 31.467 -45.110 36.628 0.250 2.040
+ATOM 1475 OH TYR 156 30.918 -46.199 35.988 -0.650 1.550
+ATOM 1476 HH TYR 156 30.920 -46.044 35.052 0.400 0.760
+ATOM 1477 C TYR 156 35.527 -42.281 37.294 0.600 1.870
+ATOM 1478 O TYR 156 35.929 -43.401 37.006 -0.550 1.550
+ATOM 1479 N LEU 157 35.616 -41.209 36.478 -0.400 1.830
+ATOM 1480 H LEU 157 35.328 -40.311 36.809 0.250 0.800
+ATOM 1481 CA LEU 157 36.150 -41.390 35.126 0.100 2.265
+ATOM 1482 CB LEU 157 35.944 -40.144 34.256 0.000 2.235
+ATOM 1483 CG LEU 157 34.480 -39.776 33.987 0.000 2.265
+ATOM 1484 CD1 LEU 157 34.369 -38.537 33.096 0.000 2.165
+ATOM 1485 CD2 LEU 157 33.675 -40.943 33.412 0.000 2.165
+ATOM 1486 C LEU 157 37.608 -41.803 35.078 0.600 1.870
+ATOM 1487 O LEU 157 37.995 -42.669 34.307 -0.550 1.550
+ATOM 1488 N HIS 158 38.404 -41.159 35.951 -0.400 1.830
+ATOM 1489 H HIS 158 38.017 -40.512 36.610 0.250 0.800
+ATOM 1490 CA HIS 158 39.842 -41.431 35.892 0.100 2.265
+ATOM 1491 CB HIS 158 40.631 -40.291 36.541 0.000 2.235
+ATOM 1492 CG HIS 158 40.391 -38.972 35.829 0.100 2.040
+ATOM 1493 ND1 HIS 158 39.746 -38.830 34.651 -0.400 1.720
+ATOM 1494 HD1 HIS 158 39.361 -39.539 34.093 0.300 0.800
+ATOM 1495 CD2 HIS 158 40.782 -37.708 36.274 0.100 2.100
+ATOM 1496 NE2 HIS 158 40.363 -36.802 35.360 -0.400 1.720
+ATOM 1497 CE1 HIS 158 39.726 -37.493 34.359 0.300 2.100
+ATOM 1498 C HIS 158 40.273 -42.781 36.443 0.600 1.870
+ATOM 1499 O HIS 158 41.282 -43.342 36.031 -0.550 1.550
+ATOM 1500 N SER 159 39.433 -43.299 37.362 -0.400 1.830
+ATOM 1501 H SER 159 38.642 -42.769 37.669 0.250 0.800
+ATOM 1502 CA SER 159 39.616 -44.686 37.800 0.100 2.265
+ATOM 1503 CB SER 159 38.714 -44.969 39.000 0.250 2.235
+ATOM 1504 OG SER 159 38.955 -46.289 39.495 -0.650 1.550
+ATOM 1505 HG SER 159 38.200 -46.522 40.019 0.400 0.760
+ATOM 1506 C SER 159 39.364 -45.701 36.694 0.600 1.870
+ATOM 1507 O SER 159 40.018 -46.731 36.589 -0.550 1.550
+ATOM 1508 N LEU 160 38.389 -45.315 35.851 -0.400 1.830
+ATOM 1509 H LEU 160 37.928 -44.443 36.013 0.250 0.800
+ATOM 1510 CA LEU 160 38.024 -46.114 34.682 0.100 2.265
+ATOM 1511 CB LEU 160 36.550 -45.870 34.355 0.000 2.235
+ATOM 1512 CG LEU 160 35.491 -46.656 35.136 0.000 2.265
+ATOM 1513 CD1 LEU 160 35.623 -46.628 36.662 0.000 2.165
+ATOM 1514 CD2 LEU 160 34.112 -46.176 34.699 0.000 2.165
+ATOM 1515 C LEU 160 38.865 -45.831 33.444 0.600 1.870
+ATOM 1516 O LEU 160 38.464 -46.145 32.331 -0.550 1.550
+ATOM 1517 N ASP 161 40.042 -45.206 33.693 -0.400 1.830
+ATOM 1518 H ASP 161 40.295 -45.010 34.639 0.250 0.800
+ATOM 1519 CA ASP 161 41.015 -44.866 32.646 0.100 2.265
+ATOM 1520 CB ASP 161 41.735 -46.125 32.124 0.000 2.235
+ATOM 1521 CG ASP 161 42.319 -46.927 33.277 0.140 1.870
+ATOM 1522 OD1 ASP 161 43.301 -46.485 33.871 -0.570 1.660
+ATOM 1523 OD2 ASP 161 41.784 -47.993 33.579 -0.570 1.660
+ATOM 1524 C ASP 161 40.497 -43.982 31.514 0.600 1.870
+ATOM 1525 O ASP 161 40.971 -44.014 30.384 -0.550 1.550
+ATOM 1526 N LEU 162 39.476 -43.189 31.889 -0.400 1.830
+ATOM 1527 H LEU 162 39.183 -43.199 32.843 0.250 0.800
+ATOM 1528 CA LEU 162 38.828 -42.296 30.933 0.100 2.265
+ATOM 1529 CB LEU 162 37.312 -42.317 31.137 0.000 2.235
+ATOM 1530 CG LEU 162 36.634 -43.612 30.693 0.000 2.265
+ATOM 1531 CD1 LEU 162 35.311 -43.847 31.421 0.000 2.165
+ATOM 1532 CD2 LEU 162 36.431 -43.643 29.179 0.000 2.165
+ATOM 1533 C LEU 162 39.323 -40.872 31.036 0.600 1.870
+ATOM 1534 O LEU 162 39.506 -40.316 32.113 -0.550 1.550
+ATOM 1535 N ILE 163 39.502 -40.312 29.830 -0.400 1.830
+ATOM 1536 H ILE 163 39.372 -40.862 29.005 0.250 0.800
+ATOM 1537 CA ILE 163 39.752 -38.879 29.733 0.100 2.265
+ATOM 1538 CB ILE 163 41.119 -38.631 29.053 0.000 2.265
+ATOM 1539 CG2 ILE 163 41.111 -39.016 27.562 0.000 2.165
+ATOM 1540 CG1 ILE 163 41.607 -37.194 29.252 0.000 2.235
+ATOM 1541 CD1 ILE 163 43.002 -36.949 28.680 0.000 2.165
+ATOM 1542 C ILE 163 38.584 -38.203 29.030 0.600 1.870
+ATOM 1543 O ILE 163 38.023 -38.729 28.076 -0.550 1.550
+ATOM 1544 N TYR 164 38.203 -37.038 29.580 -0.400 1.830
+ATOM 1545 H TYR 164 38.730 -36.602 30.313 0.250 0.800
+ATOM 1546 CA TYR 164 36.953 -36.467 29.084 0.100 2.265
+ATOM 1547 CB TYR 164 36.145 -35.931 30.280 0.000 2.235
+ATOM 1548 CG TYR 164 34.822 -35.325 29.873 0.000 2.040
+ATOM 1549 CD1 TYR 164 34.574 -33.996 30.261 0.000 1.990
+ATOM 1550 CE1 TYR 164 33.376 -33.388 29.870 0.000 1.990
+ATOM 1551 CD2 TYR 164 33.886 -36.075 29.125 0.000 1.990
+ATOM 1552 CE2 TYR 164 32.689 -35.459 28.721 0.000 1.990
+ATOM 1553 CZ TYR 164 32.461 -34.116 29.087 0.250 2.040
+ATOM 1554 OH TYR 164 31.314 -33.481 28.667 -0.650 1.550
+ATOM 1555 HH TYR 164 31.378 -32.558 28.878 0.400 0.760
+ATOM 1556 C TYR 164 37.121 -35.470 27.943 0.600 1.870
+ATOM 1557 O TYR 164 36.419 -35.538 26.941 -0.550 1.550
+ATOM 1558 N ARG 165 38.104 -34.559 28.135 -0.400 1.830
+ATOM 1559 H ARG 165 38.598 -34.579 29.006 0.250 0.800
+ATOM 1560 CA ARG 165 38.512 -33.602 27.089 0.100 2.265
+ATOM 1561 CB ARG 165 39.141 -34.299 25.870 0.000 2.235
+ATOM 1562 CG ARG 165 40.307 -35.230 26.200 0.000 2.235
+ATOM 1563 CD ARG 165 40.971 -35.817 24.953 0.100 2.235
+ATOM 1564 NE ARG 165 40.044 -36.617 24.152 -0.400 1.830
+ATOM 1565 HE ARG 165 39.098 -36.749 24.453 0.300 0.800
+ATOM 1566 CZ ARG 165 40.450 -37.182 22.994 0.500 1.870
+ATOM 1567 NH1 ARG 165 41.699 -37.057 22.557 -0.450 1.830
+ATOM 1568 HH11 ARG 165 41.965 -37.490 21.694 0.350 0.600
+ATOM 1569 HH12 ARG 165 42.381 -36.540 23.081 0.350 0.600
+ATOM 1570 NH2 ARG 165 39.588 -37.887 22.266 -0.450 1.830
+ATOM 1571 HH21 ARG 165 38.641 -37.981 22.579 0.350 0.600
+ATOM 1572 HH22 ARG 165 39.880 -38.322 21.413 0.350 0.600
+ATOM 1573 C ARG 165 37.499 -32.571 26.595 0.600 1.870
+ATOM 1574 O ARG 165 37.785 -31.814 25.673 -0.550 1.550
+ATOM 1575 N ASP 166 36.307 -32.577 27.231 -0.400 1.830
+ATOM 1576 H ASP 166 36.131 -33.235 27.963 0.250 0.800
+ATOM 1577 CA ASP 166 35.243 -31.713 26.716 0.100 2.265
+ATOM 1578 CB ASP 166 34.371 -32.487 25.714 0.000 2.235
+ATOM 1579 CG ASP 166 33.743 -31.571 24.668 0.140 1.870
+ATOM 1580 OD1 ASP 166 34.251 -30.473 24.440 -0.570 1.660
+ATOM 1581 OD2 ASP 166 32.744 -31.971 24.075 -0.570 1.660
+ATOM 1582 C ASP 166 34.408 -31.054 27.798 0.600 1.870
+ATOM 1583 O ASP 166 33.182 -31.044 27.777 -0.550 1.550
+ATOM 1584 N LEU 167 35.154 -30.505 28.773 -0.400 1.830
+ATOM 1585 H LEU 167 36.152 -30.499 28.702 0.250 0.800
+ATOM 1586 CA LEU 167 34.454 -29.820 29.855 0.100 2.265
+ATOM 1587 CB LEU 167 35.184 -30.036 31.185 0.000 2.235
+ATOM 1588 CG LEU 167 34.423 -29.523 32.414 0.000 2.265
+ATOM 1589 CD1 LEU 167 33.099 -30.261 32.621 0.000 2.165
+ATOM 1590 CD2 LEU 167 35.290 -29.550 33.671 0.000 2.165
+ATOM 1591 C LEU 167 34.272 -28.349 29.554 0.600 1.870
+ATOM 1592 O LEU 167 35.227 -27.613 29.348 -0.550 1.550
+ATOM 1593 N LYS 168 32.976 -27.982 29.532 -0.400 1.830
+ATOM 1594 H LYS 168 32.281 -28.687 29.666 0.250 0.800
+ATOM 1595 CA LYS 168 32.542 -26.607 29.283 0.100 2.265
+ATOM 1596 CB LYS 168 32.770 -26.250 27.800 0.000 2.235
+ATOM 1597 CG LYS 168 32.207 -27.209 26.749 0.000 2.235
+ATOM 1598 CD LYS 168 32.662 -26.765 25.359 0.000 2.235
+ATOM 1599 CE LYS 168 32.147 -27.638 24.215 0.250 2.235
+ATOM 1600 NZ LYS 168 32.581 -27.045 22.943 -0.300 1.650
+ATOM 1601 HZ1 LYS 168 33.609 -26.877 22.968 0.350 0.600
+ATOM 1602 HZ2 LYS 168 32.089 -26.138 22.811 0.350 0.600
+ATOM 1603 HZ3 LYS 168 32.342 -27.683 22.158 0.350 0.600
+ATOM 1604 C LYS 168 31.093 -26.449 29.738 0.600 1.870
+ATOM 1605 O LYS 168 30.386 -27.442 29.860 -0.550 1.550
+ATOM 1606 N PRO 169 30.661 -25.185 30.020 -0.250 1.830
+ATOM 1607 CD PRO 169 31.449 -23.954 30.013 0.100 2.235
+ATOM 1608 CA PRO 169 29.272 -24.937 30.451 0.100 2.265
+ATOM 1609 CB PRO 169 29.200 -23.409 30.508 0.000 2.235
+ATOM 1610 CG PRO 169 30.625 -22.975 30.831 0.000 2.235
+ATOM 1611 C PRO 169 28.177 -25.549 29.587 0.600 1.870
+ATOM 1612 O PRO 169 27.112 -25.927 30.064 -0.550 1.550
+ATOM 1613 N GLU 170 28.515 -25.642 28.288 -0.400 1.830
+ATOM 1614 H GLU 170 29.409 -25.310 27.981 0.250 0.800
+ATOM 1615 CA GLU 170 27.585 -26.236 27.329 0.100 2.265
+ATOM 1616 CB GLU 170 27.997 -25.933 25.886 0.000 2.235
+ATOM 1617 CG GLU 170 28.238 -24.454 25.564 0.000 2.235
+ATOM 1618 CD GLU 170 29.712 -24.117 25.706 0.140 1.870
+ATOM 1619 OE1 GLU 170 30.114 -23.649 26.769 -0.570 1.660
+ATOM 1620 OE2 GLU 170 30.450 -24.316 24.742 -0.570 1.660
+ATOM 1621 C GLU 170 27.377 -27.735 27.473 0.600 1.870
+ATOM 1622 O GLU 170 26.310 -28.267 27.197 -0.550 1.550
+ATOM 1623 N ASN 171 28.452 -28.398 27.936 -0.400 1.830
+ATOM 1624 H ASN 171 29.292 -27.903 28.159 0.250 0.800
+ATOM 1625 CA ASN 171 28.343 -29.836 28.189 0.100 2.265
+ATOM 1626 CB ASN 171 29.704 -30.509 28.002 0.000 2.235
+ATOM 1627 CG ASN 171 30.041 -30.621 26.525 0.550 1.870
+ATOM 1628 OD1 ASN 171 29.957 -29.667 25.757 -0.550 1.550
+ATOM 1629 ND2 ASN 171 30.429 -31.855 26.167 -0.600 1.830
+ATOM 1630 HD21 ASN 171 30.435 -32.592 26.846 0.300 0.800
+ATOM 1631 HD22 ASN 171 30.732 -32.048 25.232 0.300 0.800
+ATOM 1632 C ASN 171 27.759 -30.200 29.548 0.600 1.870
+ATOM 1633 O ASN 171 27.724 -31.355 29.950 -0.550 1.550
+ATOM 1634 N LEU 172 27.302 -29.144 30.243 -0.400 1.830
+ATOM 1635 H LEU 172 27.337 -28.221 29.860 0.250 0.800
+ATOM 1636 CA LEU 172 26.707 -29.372 31.553 0.100 2.265
+ATOM 1637 CB LEU 172 27.437 -28.501 32.574 0.000 2.235
+ATOM 1638 CG LEU 172 28.867 -29.005 32.785 0.000 2.265
+ATOM 1639 CD1 LEU 172 29.774 -27.970 33.449 0.000 2.165
+ATOM 1640 CD2 LEU 172 28.859 -30.330 33.543 0.000 2.165
+ATOM 1641 C LEU 172 25.215 -29.127 31.535 0.600 1.870
+ATOM 1642 O LEU 172 24.738 -28.149 30.976 -0.550 1.550
+ATOM 1643 N LEU 173 24.500 -30.085 32.150 -0.400 1.830
+ATOM 1644 H LEU 173 24.961 -30.858 32.586 0.250 0.800
+ATOM 1645 CA LEU 173 23.040 -30.004 32.129 0.100 2.265
+ATOM 1646 CB LEU 173 22.440 -31.141 31.305 0.000 2.235
+ATOM 1647 CG LEU 173 22.829 -31.162 29.827 0.000 2.265
+ATOM 1648 CD1 LEU 173 22.529 -32.524 29.210 0.000 2.165
+ATOM 1649 CD2 LEU 173 22.165 -30.040 29.029 0.000 2.165
+ATOM 1650 C LEU 173 22.461 -30.054 33.523 0.600 1.870
+ATOM 1651 O LEU 173 22.604 -31.036 34.237 -0.550 1.550
+ATOM 1652 N ILE 174 21.799 -28.947 33.886 -0.400 1.830
+ATOM 1653 H ILE 174 21.648 -28.213 33.224 0.250 0.800
+ATOM 1654 CA ILE 174 21.242 -28.904 35.237 0.100 2.265
+ATOM 1655 CB ILE 174 21.176 -27.453 35.735 0.000 2.265
+ATOM 1656 CG2 ILE 174 20.685 -27.388 37.186 0.000 2.165
+ATOM 1657 CG1 ILE 174 22.569 -26.828 35.621 0.000 2.235
+ATOM 1658 CD1 ILE 174 22.631 -25.387 36.124 0.000 2.165
+ATOM 1659 C ILE 174 19.895 -29.599 35.327 0.600 1.870
+ATOM 1660 O ILE 174 18.910 -29.180 34.734 -0.550 1.550
+ATOM 1661 N ASP 175 19.910 -30.701 36.098 -0.400 1.830
+ATOM 1662 H ASP 175 20.738 -30.965 36.594 0.250 0.800
+ATOM 1663 CA ASP 175 18.671 -31.463 36.233 0.100 2.265
+ATOM 1664 CB ASP 175 18.966 -32.915 36.653 0.000 2.235
+ATOM 1665 CG ASP 175 19.729 -32.997 37.964 0.140 1.870
+ATOM 1666 OD1 ASP 175 19.154 -32.677 39.002 -0.570 1.660
+ATOM 1667 OD2 ASP 175 20.896 -33.390 37.931 -0.570 1.660
+ATOM 1668 C ASP 175 17.618 -30.796 37.099 0.600 1.870
+ATOM 1669 O ASP 175 17.814 -29.719 37.649 -0.550 1.550
+ATOM 1670 N GLN 176 16.471 -31.500 37.173 -0.400 1.830
+ATOM 1671 H GLN 176 16.403 -32.389 36.721 0.250 0.800
+ATOM 1672 CA GLN 176 15.293 -30.942 37.839 0.100 2.265
+ATOM 1673 CB GLN 176 14.032 -31.770 37.539 0.000 2.235
+ATOM 1674 CG GLN 176 13.584 -31.827 36.070 0.000 2.235
+ATOM 1675 CD GLN 176 14.471 -32.744 35.251 0.550 1.870
+ATOM 1676 OE1 GLN 176 15.292 -32.311 34.452 -0.550 1.550
+ATOM 1677 NE2 GLN 176 14.256 -34.049 35.493 -0.600 1.830
+ATOM 1678 HE21 GLN 176 13.575 -34.345 36.165 0.300 0.800
+ATOM 1679 HE22 GLN 176 14.775 -34.746 35.001 0.300 0.800
+ATOM 1680 C GLN 176 15.403 -30.721 39.339 0.600 1.870
+ATOM 1681 O GLN 176 14.552 -30.082 39.943 -0.550 1.550
+ATOM 1682 N GLN 177 16.486 -31.281 39.919 -0.400 1.830
+ATOM 1683 H GLN 177 17.155 -31.808 39.390 0.250 0.800
+ATOM 1684 CA GLN 177 16.686 -31.035 41.346 0.100 2.265
+ATOM 1685 CB GLN 177 16.842 -32.351 42.110 0.000 2.235
+ATOM 1686 CG GLN 177 15.788 -33.399 41.728 0.000 2.235
+ATOM 1687 CD GLN 177 15.840 -34.616 42.639 0.550 1.870
+ATOM 1688 OE1 GLN 177 14.813 -35.151 43.039 -0.550 1.550
+ATOM 1689 NE2 GLN 177 17.078 -35.041 42.956 -0.600 1.830
+ATOM 1690 HE21 GLN 177 17.172 -35.839 43.551 0.300 0.800
+ATOM 1691 HE22 GLN 177 17.906 -34.591 42.623 0.300 0.800
+ATOM 1692 C GLN 177 17.829 -30.086 41.677 0.600 1.870
+ATOM 1693 O GLN 177 18.220 -29.945 42.829 -0.550 1.550
+ATOM 1694 N GLY 178 18.341 -29.444 40.606 -0.400 1.830
+ATOM 1695 H GLY 178 18.001 -29.660 39.692 0.250 0.800
+ATOM 1696 CA GLY 178 19.403 -28.457 40.796 0.100 2.235
+ATOM 1697 C GLY 178 20.833 -28.968 40.697 0.600 1.870
+ATOM 1698 O GLY 178 21.789 -28.205 40.780 -0.550 1.550
+ATOM 1699 N TYR 179 20.932 -30.299 40.515 -0.400 1.830
+ATOM 1700 H TYR 179 20.098 -30.837 40.386 0.250 0.800
+ATOM 1701 CA TYR 179 22.244 -30.923 40.328 0.100 2.265
+ATOM 1702 CB TYR 179 22.199 -32.382 40.807 0.000 2.235
+ATOM 1703 CG TYR 179 22.183 -32.495 42.315 0.000 2.040
+ATOM 1704 CD1 TYR 179 21.006 -32.201 43.035 0.000 1.990
+ATOM 1705 CE1 TYR 179 21.016 -32.311 44.435 0.000 1.990
+ATOM 1706 CD2 TYR 179 23.364 -32.912 42.964 0.000 1.990
+ATOM 1707 CE2 TYR 179 23.375 -33.030 44.363 0.000 1.990
+ATOM 1708 CZ TYR 179 22.204 -32.714 45.079 0.250 2.040
+ATOM 1709 OH TYR 179 22.228 -32.804 46.454 -0.650 1.550
+ATOM 1710 HH TYR 179 21.460 -32.374 46.812 0.400 0.760
+ATOM 1711 C TYR 179 22.669 -30.844 38.871 0.600 1.870
+ATOM 1712 O TYR 179 22.001 -30.215 38.062 -0.550 1.550
+ATOM 1713 N ILE 180 23.803 -31.502 38.561 -0.400 1.830
+ATOM 1714 H ILE 180 24.334 -31.987 39.248 0.250 0.800
+ATOM 1715 CA ILE 180 24.228 -31.512 37.163 0.100 2.265
+ATOM 1716 CB ILE 180 25.500 -30.679 36.931 0.000 2.265
+ATOM 1717 CG2 ILE 180 25.209 -29.207 37.220 0.000 2.165
+ATOM 1718 CG1 ILE 180 26.696 -31.190 37.738 0.000 2.235
+ATOM 1719 CD1 ILE 180 27.947 -30.337 37.559 0.000 2.165
+ATOM 1720 C ILE 180 24.377 -32.904 36.578 0.600 1.870
+ATOM 1721 O ILE 180 24.353 -33.917 37.270 -0.550 1.550
+ATOM 1722 N GLN 181 24.508 -32.865 35.240 -0.400 1.830
+ATOM 1723 H GLN 181 24.531 -31.967 34.801 0.250 0.800
+ATOM 1724 CA GLN 181 24.432 -34.061 34.411 0.100 2.265
+ATOM 1725 CB GLN 181 22.960 -34.333 34.065 0.000 2.235
+ATOM 1726 CG GLN 181 22.602 -35.771 33.676 0.000 2.235
+ATOM 1727 CD GLN 181 22.591 -36.674 34.894 0.550 1.870
+ATOM 1728 OE1 GLN 181 23.392 -36.549 35.811 -0.550 1.550
+ATOM 1729 NE2 GLN 181 21.632 -37.612 34.861 -0.600 1.830
+ATOM 1730 HE21 GLN 181 21.607 -38.283 35.602 0.300 0.800
+ATOM 1731 HE22 GLN 181 20.957 -37.655 34.122 0.300 0.800
+ATOM 1732 C GLN 181 25.259 -33.855 33.157 0.600 1.870
+ATOM 1733 O GLN 181 24.924 -33.057 32.291 -0.550 1.550
+ATOM 1734 N VAL 182 26.386 -34.585 33.124 -0.400 1.830
+ATOM 1735 H VAL 182 26.552 -35.293 33.808 0.250 0.800
+ATOM 1736 CA VAL 182 27.360 -34.312 32.069 0.100 2.265
+ATOM 1737 CB VAL 182 28.792 -34.564 32.572 0.000 2.265
+ATOM 1738 CG1 VAL 182 29.834 -34.012 31.594 0.000 2.165
+ATOM 1739 CG2 VAL 182 29.012 -34.002 33.979 0.000 2.165
+ATOM 1740 C VAL 182 27.081 -35.085 30.791 0.600 1.870
+ATOM 1741 O VAL 182 26.882 -36.295 30.795 -0.550 1.550
+ATOM 1742 N THR 183 27.057 -34.302 29.697 -0.400 1.830
+ATOM 1743 H THR 183 27.274 -33.328 29.773 0.250 0.800
+ATOM 1744 CA THR 183 26.683 -34.890 28.416 0.100 2.265
+ATOM 1745 CB THR 183 25.442 -34.164 27.876 0.250 2.265
+ATOM 1746 OG1 THR 183 24.820 -34.920 26.831 -0.650 1.550
+ATOM 1747 HG1 THR 183 24.130 -34.376 26.476 0.400 0.760
+ATOM 1748 CG2 THR 183 25.745 -32.733 27.416 0.000 2.165
+ATOM 1749 C THR 183 27.804 -34.907 27.392 0.600 1.870
+ATOM 1750 O THR 183 28.842 -34.278 27.562 -0.550 1.550
+ATOM 1751 N ASP 184 27.508 -35.664 26.311 -0.400 1.830
+ATOM 1752 H ASP 184 26.610 -36.106 26.294 0.250 0.800
+ATOM 1753 CA ASP 184 28.369 -35.752 25.132 0.100 2.265
+ATOM 1754 CB ASP 184 28.450 -34.407 24.404 0.000 2.235
+ATOM 1755 CG ASP 184 28.213 -34.592 22.922 0.140 1.870
+ATOM 1756 OD1 ASP 184 29.076 -35.137 22.237 -0.570 1.660
+ATOM 1757 OD2 ASP 184 27.154 -34.179 22.457 -0.570 1.660
+ATOM 1758 C ASP 184 29.743 -36.340 25.366 0.600 1.870
+ATOM 1759 O ASP 184 30.695 -35.664 25.736 -0.550 1.550
+ATOM 1760 N PHE 185 29.785 -37.658 25.119 -0.400 1.830
+ATOM 1761 H PHE 185 28.972 -38.112 24.750 0.250 0.800
+ATOM 1762 CA PHE 185 31.052 -38.369 25.270 0.100 2.265
+ATOM 1763 CB PHE 185 30.830 -39.682 26.023 0.000 2.235
+ATOM 1764 CG PHE 185 30.681 -39.404 27.500 0.000 2.040
+ATOM 1765 CD1 PHE 185 29.409 -39.113 28.039 0.000 1.990
+ATOM 1766 CD2 PHE 185 31.832 -39.442 28.318 0.000 1.990
+ATOM 1767 CE1 PHE 185 29.286 -38.853 29.418 0.000 1.990
+ATOM 1768 CE2 PHE 185 31.711 -39.185 29.697 0.000 1.990
+ATOM 1769 CZ PHE 185 30.439 -38.891 30.230 0.000 1.990
+ATOM 1770 C PHE 185 31.806 -38.615 23.975 0.600 1.870
+ATOM 1771 O PHE 185 32.727 -39.421 23.921 -0.550 1.550
+ATOM 1772 N GLY 186 31.382 -37.869 22.933 -0.400 1.830
+ATOM 1773 H GLY 186 30.594 -37.260 23.028 0.250 0.800
+ATOM 1774 CA GLY 186 32.043 -37.999 21.634 0.100 2.235
+ATOM 1775 C GLY 186 33.520 -37.651 21.642 0.600 1.870
+ATOM 1776 O GLY 186 34.348 -38.345 21.068 -0.550 1.550
+ATOM 1777 N PHE 187 33.812 -36.543 22.351 -0.400 1.830
+ATOM 1778 H PHE 187 33.085 -36.027 22.804 0.250 0.800
+ATOM 1779 CA PHE 187 35.213 -36.135 22.469 0.100 2.265
+ATOM 1780 CB PHE 187 35.316 -34.636 22.779 0.000 2.235
+ATOM 1781 CG PHE 187 35.111 -33.752 21.561 0.000 2.040
+ATOM 1782 CD1 PHE 187 34.156 -34.071 20.566 0.000 1.990
+ATOM 1783 CD2 PHE 187 35.896 -32.583 21.456 0.000 1.990
+ATOM 1784 CE1 PHE 187 33.988 -33.220 19.458 0.000 1.990
+ATOM 1785 CE2 PHE 187 35.730 -31.726 20.349 0.000 1.990
+ATOM 1786 CZ PHE 187 34.779 -32.056 19.359 0.000 1.990
+ATOM 1787 C PHE 187 36.031 -36.925 23.477 0.600 1.870
+ATOM 1788 O PHE 187 37.251 -36.832 23.502 -0.550 1.550
+ATOM 1789 N ALA 188 35.315 -37.721 24.299 -0.400 1.830
+ATOM 1790 H ALA 188 34.324 -37.807 24.195 0.250 0.800
+ATOM 1791 CA ALA 188 36.030 -38.548 25.270 0.100 2.265
+ATOM 1792 CB ALA 188 35.085 -38.994 26.387 0.000 2.165
+ATOM 1793 C ALA 188 36.699 -39.767 24.656 0.600 1.870
+ATOM 1794 O ALA 188 36.398 -40.177 23.540 -0.550 1.550
+ATOM 1795 N LYS 189 37.643 -40.314 25.452 -0.400 1.830
+ATOM 1796 H LYS 189 37.854 -39.894 26.335 0.250 0.800
+ATOM 1797 CA LYS 189 38.422 -41.461 24.985 0.100 2.265
+ATOM 1798 CB LYS 189 39.599 -40.964 24.130 0.000 2.235
+ATOM 1799 CG LYS 189 40.311 -42.050 23.318 0.000 2.235
+ATOM 1800 CD LYS 189 41.496 -41.514 22.516 0.000 2.235
+ATOM 1801 CE LYS 189 42.250 -42.626 21.784 0.250 2.235
+ATOM 1802 NZ LYS 189 43.446 -42.068 21.142 -0.300 1.650
+ATOM 1803 HZ1 LYS 189 44.049 -42.840 20.794 0.350 0.600
+ATOM 1804 HZ2 LYS 189 43.985 -41.497 21.828 0.350 0.600
+ATOM 1805 HZ3 LYS 189 43.164 -41.465 20.339 0.350 0.600
+ATOM 1806 C LYS 189 38.918 -42.298 26.155 0.600 1.870
+ATOM 1807 O LYS 189 39.168 -41.778 27.234 -0.550 1.550
+ATOM 1808 N ARG 190 39.058 -43.615 25.903 -0.400 1.830
+ATOM 1809 H ARG 190 38.845 -43.996 25.003 0.250 0.800
+ATOM 1810 CA ARG 190 39.672 -44.418 26.960 0.100 2.265
+ATOM 1811 CB ARG 190 38.861 -45.680 27.268 0.000 2.235
+ATOM 1812 CG ARG 190 39.290 -46.262 28.620 0.000 2.235
+ATOM 1813 CD ARG 190 38.643 -47.593 28.980 0.100 2.235
+ATOM 1814 NE ARG 190 39.118 -48.039 30.287 -0.400 1.830
+ATOM 1815 HE ARG 190 39.289 -47.363 31.005 0.300 0.800
+ATOM 1816 CZ ARG 190 39.296 -49.345 30.571 0.500 1.870
+ATOM 1817 NH1 ARG 190 39.031 -50.288 29.669 -0.450 1.830
+ATOM 1818 HH11 ARG 190 38.654 -50.044 28.774 0.350 0.600
+ATOM 1819 HH12 ARG 190 39.207 -51.249 29.884 0.350 0.600
+ATOM 1820 NH2 ARG 190 39.749 -49.693 31.773 -0.450 1.830
+ATOM 1821 HH21 ARG 190 39.839 -50.659 32.016 0.350 0.600
+ATOM 1822 HH22 ARG 190 40.008 -48.988 32.437 0.350 0.600
+ATOM 1823 C ARG 190 41.112 -44.787 26.669 0.600 1.870
+ATOM 1824 O ARG 190 41.401 -45.608 25.806 -0.550 1.550
+ATOM 1825 N VAL 191 42.001 -44.139 27.444 -0.400 1.830
+ATOM 1826 H VAL 191 41.681 -43.471 28.117 0.250 0.800
+ATOM 1827 CA VAL 191 43.429 -44.433 27.294 0.100 2.265
+ATOM 1828 CB VAL 191 44.149 -43.373 26.449 0.000 2.265
+ATOM 1829 CG1 VAL 191 43.903 -43.585 24.958 0.000 2.165
+ATOM 1830 CG2 VAL 191 43.828 -41.953 26.936 0.000 2.165
+ATOM 1831 C VAL 191 44.161 -44.589 28.609 0.600 1.870
+ATOM 1832 O VAL 191 43.723 -44.140 29.661 -0.550 1.550
+ATOM 1833 N LYS 192 45.333 -45.234 28.471 -0.400 1.830
+ATOM 1834 H LYS 192 45.598 -45.626 27.590 0.250 0.800
+ATOM 1835 CA LYS 192 46.246 -45.286 29.604 0.100 2.265
+ATOM 1836 CB LYS 192 46.384 -46.720 30.111 0.000 2.235
+ATOM 1837 CG LYS 192 47.153 -46.821 31.431 0.000 2.235
+ATOM 1838 CD LYS 192 46.419 -46.129 32.578 0.000 2.235
+ATOM 1839 CE LYS 192 47.097 -46.378 33.924 0.250 2.235
+ATOM 1840 NZ LYS 192 46.067 -46.355 34.972 -0.300 1.650
+ATOM 1841 HZ1 LYS 192 46.395 -46.913 35.787 0.350 0.600
+ATOM 1842 HZ2 LYS 192 45.200 -46.783 34.586 0.350 0.600
+ATOM 1843 HZ3 LYS 192 45.866 -45.378 35.267 0.350 0.600
+ATOM 1844 C LYS 192 47.601 -44.714 29.241 0.600 1.870
+ATOM 1845 O LYS 192 48.374 -45.304 28.496 -0.550 1.550
+ATOM 1846 N GLY 193 47.841 -43.525 29.815 -0.400 1.830
+ATOM 1847 H GLY 193 47.154 -43.093 30.398 0.250 0.800
+ATOM 1848 CA GLY 193 49.100 -42.855 29.510 0.100 2.235
+ATOM 1849 C GLY 193 48.886 -41.533 28.811 0.600 1.870
+ATOM 1850 O GLY 193 48.169 -40.661 29.289 -0.550 1.550
+ATOM 1851 N ARG 194 49.566 -41.427 27.654 -0.400 1.830
+ATOM 1852 H ARG 194 50.100 -42.197 27.305 0.250 0.800
+ATOM 1853 CA ARG 194 49.548 -40.137 26.966 0.100 2.265
+ATOM 1854 CB ARG 194 50.982 -39.624 26.793 0.000 2.235
+ATOM 1855 CG ARG 194 51.775 -39.667 28.105 0.000 2.235
+ATOM 1856 CD ARG 194 53.230 -39.227 27.964 0.100 2.235
+ATOM 1857 NE ARG 194 53.322 -37.800 27.662 -0.400 1.830
+ATOM 1858 HE ARG 194 52.690 -37.155 28.093 0.300 0.800
+ATOM 1859 CZ ARG 194 54.293 -37.323 26.859 0.500 1.870
+ATOM 1860 NH1 ARG 194 55.170 -38.132 26.266 -0.450 1.830
+ATOM 1861 HH11 ARG 194 55.128 -39.119 26.415 0.350 0.600
+ATOM 1862 HH12 ARG 194 55.876 -37.754 25.668 0.350 0.600
+ATOM 1863 NH2 ARG 194 54.367 -36.014 26.654 -0.450 1.830
+ATOM 1864 HH21 ARG 194 53.713 -35.407 27.107 0.350 0.600
+ATOM 1865 HH22 ARG 194 55.057 -35.631 26.039 0.350 0.600
+ATOM 1866 C ARG 194 48.794 -40.153 25.648 0.600 1.870
+ATOM 1867 O ARG 194 48.601 -41.186 25.019 -0.550 1.550
+ATOM 1868 N THR 195 48.364 -38.932 25.282 -0.400 1.830
+ATOM 1869 H THR 195 48.570 -38.155 25.874 0.250 0.800
+ATOM 1870 CA THR 195 47.513 -38.758 24.104 0.100 2.265
+ATOM 1871 CB THR 195 46.032 -38.721 24.495 0.250 2.265
+ATOM 1872 OG1 THR 195 45.869 -38.485 25.897 -0.650 1.550
+ATOM 1873 HG1 THR 195 46.448 -37.769 26.130 0.400 0.760
+ATOM 1874 CG2 THR 195 45.315 -40.002 24.078 0.000 2.165
+ATOM 1875 C THR 195 47.889 -37.511 23.329 0.600 1.870
+ATOM 1876 O THR 195 48.451 -36.577 23.883 -0.550 1.550
+ATOM 1877 N TRP 196 47.592 -37.545 22.015 -0.400 1.830
+ATOM 1878 H TRP 196 47.101 -38.315 21.609 0.250 0.800
+ATOM 1879 CA TRP 196 48.164 -36.480 21.187 0.100 2.265
+ATOM 1880 CB TRP 196 49.265 -37.048 20.282 0.000 2.235
+ATOM 1881 CG TRP 196 50.506 -37.350 21.093 -0.030 2.040
+ATOM 1882 CD2 TRP 196 50.866 -38.570 21.778 0.100 2.040
+ATOM 1883 CE2 TRP 196 52.132 -38.340 22.418 -0.040 2.040
+ATOM 1884 CE3 TRP 196 50.233 -39.826 21.906 -0.030 1.990
+ATOM 1885 CD1 TRP 196 51.562 -36.462 21.351 0.060 2.100
+ATOM 1886 NE1 TRP 196 52.518 -37.038 22.124 -0.360 1.720
+ATOM 1887 HE1 TRP 196 53.339 -36.603 22.440 0.300 0.800
+ATOM 1888 CZ2 TRP 196 52.736 -39.367 23.174 0.000 1.990
+ATOM 1889 CZ3 TRP 196 50.848 -40.845 22.666 0.000 1.990
+ATOM 1890 CH2 TRP 196 52.091 -40.616 23.297 0.000 1.990
+ATOM 1891 C TRP 196 47.207 -35.615 20.382 0.600 1.870
+ATOM 1892 O TRP 196 47.598 -34.588 19.839 -0.550 1.550
+ATOM 1893 N PTHR 197 45.937 -36.062 20.326 -0.400 1.830
+ATOM 1894 H PTHR 197 45.685 -36.913 20.782 0.250 0.800
+ATOM 1895 CA PTHR 197 44.956 -35.317 19.533 0.100 2.265
+ATOM 1896 CB PTHR 197 43.700 -36.172 19.306 0.000 2.265
+ATOM 1897 OG1 PTHR 197 44.069 -37.575 19.081 -0.460 1.600
+ATOM 1898 PO4 PTHR 197 43.774 -38.618 20.200 0.900 1.900
+ATOM 1899 OC1 PTHR 197 42.242 -38.880 20.268 -0.620 1.660
+ATOM 1900 OC2 PTHR 197 44.549 -39.919 19.863 -0.620 1.660
+ATOM 1901 OT PTHR 197 44.243 -38.148 21.605 -0.600 1.600
+ATOM 1902 HT PTHR 197 44.087 -37.205 21.727 0.400 0.800
+ATOM 1903 CG2 PTHR 197 42.865 -35.685 18.114 0.000 2.165
+ATOM 1904 C PTHR 197 44.587 -33.964 20.133 0.600 1.870
+ATOM 1905 O PTHR 197 44.478 -33.802 21.342 -0.550 1.550
+ATOM 1906 N LEU 198 44.404 -32.991 19.224 -0.400 1.830
+ATOM 1907 H LEU 198 44.491 -33.189 18.248 0.250 0.800
+ATOM 1908 CA LEU 198 43.955 -31.683 19.689 0.100 2.265
+ATOM 1909 CB LEU 198 44.607 -30.594 18.825 0.000 2.235
+ATOM 1910 CG LEU 198 44.810 -29.234 19.509 0.000 2.265
+ATOM 1911 CD1 LEU 198 45.969 -28.455 18.883 0.000 2.165
+ATOM 1912 CD2 LEU 198 43.535 -28.390 19.567 0.000 2.165
+ATOM 1913 C LEU 198 42.438 -31.595 19.745 0.600 1.870
+ATOM 1914 O LEU 198 41.773 -31.163 18.812 -0.550 1.550
+ATOM 1915 N CYS 199 41.929 -32.047 20.904 -0.400 1.830
+ATOM 1916 H CYS 199 42.543 -32.375 21.621 0.250 0.800
+ATOM 1917 CA CYS 199 40.481 -32.012 21.096 0.100 2.265
+ATOM 1918 CB CYS 199 39.944 -33.393 21.477 0.190 2.235
+ATOM 1919 SG CYS 199 40.302 -34.678 20.252 -0.300 1.890
+ATOM 1920 HG CYS 199 39.857 -35.859 20.691 0.110 0.800
+ATOM 1921 C CYS 199 40.058 -31.008 22.143 0.600 1.870
+ATOM 1922 O CYS 199 40.594 -30.967 23.246 -0.550 1.550
+ATOM 1923 N GLY 200 39.048 -30.215 21.735 -0.400 1.830
+ATOM 1924 H GLY 200 38.663 -30.306 20.817 0.250 0.800
+ATOM 1925 CA GLY 200 38.445 -29.304 22.703 0.100 2.235
+ATOM 1926 C GLY 200 38.453 -27.850 22.277 0.600 1.870
+ATOM 1927 O GLY 200 39.111 -27.445 21.326 -0.550 1.550
+ATOM 1928 N THR 201 37.671 -27.085 23.061 -0.400 1.830
+ATOM 1929 H THR 201 37.212 -27.511 23.839 0.250 0.800
+ATOM 1930 CA THR 201 37.559 -25.637 22.870 0.100 2.265
+ATOM 1931 CB THR 201 36.249 -25.184 23.541 0.250 2.265
+ATOM 1932 OG1 THR 201 35.148 -25.852 22.918 -0.650 1.550
+ATOM 1933 HG1 THR 201 35.150 -25.583 22.008 0.400 0.760
+ATOM 1934 CG2 THR 201 35.998 -23.674 23.526 0.000 2.165
+ATOM 1935 C THR 201 38.782 -24.900 23.412 0.600 1.870
+ATOM 1936 O THR 201 39.212 -25.146 24.532 -0.550 1.550
+ATOM 1937 N PRO 202 39.332 -23.987 22.557 -0.250 1.830
+ATOM 1938 CD PRO 202 38.824 -23.623 21.238 0.100 2.235
+ATOM 1939 CA PRO 202 40.564 -23.245 22.881 0.100 2.265
+ATOM 1940 CB PRO 202 40.689 -22.242 21.725 0.000 2.235
+ATOM 1941 CG PRO 202 39.310 -22.193 21.069 0.000 2.235
+ATOM 1942 C PRO 202 40.641 -22.602 24.256 0.600 1.870
+ATOM 1943 O PRO 202 41.682 -22.614 24.897 -0.550 1.550
+ATOM 1944 N GLU 203 39.489 -22.056 24.691 -0.400 1.830
+ATOM 1945 H GLU 203 38.666 -22.118 24.125 0.250 0.800
+ATOM 1946 CA GLU 203 39.466 -21.404 26.004 0.100 2.265
+ATOM 1947 CB GLU 203 38.129 -20.692 26.204 0.000 2.235
+ATOM 1948 CG GLU 203 37.851 -19.650 25.117 0.000 2.235
+ATOM 1949 CD GLU 203 36.421 -19.161 25.231 0.140 1.870
+ATOM 1950 OE1 GLU 203 35.513 -19.932 24.924 -0.570 1.660
+ATOM 1951 OE2 GLU 203 36.220 -18.012 25.618 -0.570 1.660
+ATOM 1952 C GLU 203 39.750 -22.335 27.176 0.600 1.870
+ATOM 1953 O GLU 203 40.403 -21.988 28.154 -0.550 1.550
+ATOM 1954 N TYR 204 39.227 -23.562 27.000 -0.400 1.830
+ATOM 1955 H TYR 204 38.726 -23.766 26.159 0.250 0.800
+ATOM 1956 CA TYR 204 39.408 -24.591 28.024 0.100 2.265
+ATOM 1957 CB TYR 204 38.125 -25.421 28.153 0.000 2.235
+ATOM 1958 CG TYR 204 37.087 -24.711 28.997 0.000 2.040
+ATOM 1959 CD1 TYR 204 36.509 -23.502 28.553 0.000 1.990
+ATOM 1960 CE1 TYR 204 35.554 -22.863 29.361 0.000 1.990
+ATOM 1961 CD2 TYR 204 36.720 -25.298 30.224 0.000 1.990
+ATOM 1962 CE2 TYR 204 35.757 -24.669 31.028 0.000 1.990
+ATOM 1963 CZ TYR 204 35.192 -23.457 30.587 0.250 2.040
+ATOM 1964 OH TYR 204 34.257 -22.836 31.384 -0.650 1.550
+ATOM 1965 HH TYR 204 34.066 -21.971 31.041 0.400 0.760
+ATOM 1966 C TYR 204 40.607 -25.508 27.829 0.600 1.870
+ATOM 1967 O TYR 204 40.731 -26.526 28.500 -0.550 1.550
+ATOM 1968 N LEU 205 41.481 -25.117 26.878 -0.400 1.830
+ATOM 1969 H LEU 205 41.370 -24.240 26.413 0.250 0.800
+ATOM 1970 CA LEU 205 42.619 -25.996 26.601 0.100 2.265
+ATOM 1971 CB LEU 205 43.154 -25.811 25.180 0.000 2.235
+ATOM 1972 CG LEU 205 42.227 -26.320 24.074 0.000 2.265
+ATOM 1973 CD1 LEU 205 42.843 -26.099 22.691 0.000 2.165
+ATOM 1974 CD2 LEU 205 41.813 -27.778 24.276 0.000 2.165
+ATOM 1975 C LEU 205 43.770 -25.891 27.581 0.600 1.870
+ATOM 1976 O LEU 205 44.087 -24.844 28.133 -0.550 1.550
+ATOM 1977 N ALA 206 44.390 -27.073 27.747 -0.400 1.830
+ATOM 1978 H ALA 206 44.075 -27.861 27.218 0.250 0.800
+ATOM 1979 CA ALA 206 45.593 -27.177 28.568 0.100 2.265
+ATOM 1980 CB ALA 206 45.655 -28.575 29.189 0.000 2.165
+ATOM 1981 C ALA 206 46.839 -26.930 27.734 0.600 1.870
+ATOM 1982 O ALA 206 46.861 -27.252 26.550 -0.550 1.550
+ATOM 1983 N PRO 207 47.882 -26.333 28.384 -0.250 1.830
+ATOM 1984 CD PRO 207 47.899 -25.868 29.770 0.100 2.235
+ATOM 1985 CA PRO 207 49.157 -26.053 27.699 0.100 2.265
+ATOM 1986 CB PRO 207 50.049 -25.526 28.829 0.000 2.235
+ATOM 1987 CG PRO 207 49.079 -24.908 29.829 0.000 2.235
+ATOM 1988 C PRO 207 49.788 -27.215 26.947 0.600 1.870
+ATOM 1989 O PRO 207 50.452 -27.036 25.936 -0.550 1.550
+ATOM 1990 N GLU 208 49.533 -28.421 27.493 -0.400 1.830
+ATOM 1991 H GLU 208 48.982 -28.465 28.330 0.250 0.800
+ATOM 1992 CA GLU 208 50.077 -29.640 26.881 0.100 2.265
+ATOM 1993 CB GLU 208 49.961 -30.847 27.818 0.000 2.235
+ATOM 1994 CG GLU 208 50.389 -30.598 29.270 0.000 2.235
+ATOM 1995 CD GLU 208 49.177 -30.296 30.138 0.140 1.870
+ATOM 1996 OE1 GLU 208 48.930 -29.126 30.414 -0.570 1.660
+ATOM 1997 OE2 GLU 208 48.488 -31.235 30.539 -0.570 1.660
+ATOM 1998 C GLU 208 49.497 -30.014 25.527 0.600 1.870
+ATOM 1999 O GLU 208 50.170 -30.588 24.679 -0.550 1.550
+ATOM 2000 N ILE 209 48.209 -29.647 25.369 -0.400 1.830
+ATOM 2001 H ILE 209 47.752 -29.136 26.097 0.250 0.800
+ATOM 2002 CA ILE 209 47.535 -29.875 24.089 0.100 2.265
+ATOM 2003 CB ILE 209 46.008 -29.866 24.279 0.000 2.265
+ATOM 2004 CG2 ILE 209 45.306 -30.337 23.003 0.000 2.165
+ATOM 2005 CG1 ILE 209 45.574 -30.736 25.459 0.000 2.235
+ATOM 2006 CD1 ILE 209 44.063 -30.682 25.675 0.000 2.165
+ATOM 2007 C ILE 209 47.956 -28.853 23.040 0.600 1.870
+ATOM 2008 O ILE 209 48.172 -29.152 21.871 -0.550 1.550
+ATOM 2009 N ILE 210 48.099 -27.615 23.555 -0.400 1.830
+ATOM 2010 H ILE 210 47.906 -27.465 24.526 0.250 0.800
+ATOM 2011 CA ILE 210 48.564 -26.511 22.712 0.100 2.265
+ATOM 2012 CB ILE 210 48.493 -25.204 23.515 0.000 2.265
+ATOM 2013 CG2 ILE 210 48.964 -24.006 22.680 0.000 2.165
+ATOM 2014 CG1 ILE 210 47.061 -24.978 24.003 0.000 2.235
+ATOM 2015 CD1 ILE 210 46.956 -23.765 24.923 0.000 2.165
+ATOM 2016 C ILE 210 49.954 -26.736 22.133 0.600 1.870
+ATOM 2017 O ILE 210 50.221 -26.476 20.966 -0.550 1.550
+ATOM 2018 N LEU 211 50.820 -27.265 23.017 -0.400 1.830
+ATOM 2019 H LEU 211 50.522 -27.482 23.947 0.250 0.800
+ATOM 2020 CA LEU 211 52.177 -27.568 22.565 0.100 2.265
+ATOM 2021 CB LEU 211 53.174 -27.378 23.709 0.000 2.235
+ATOM 2022 CG LEU 211 53.125 -26.016 24.409 0.000 2.265
+ATOM 2023 CD1 LEU 211 54.003 -26.008 25.661 0.000 2.165
+ATOM 2024 CD2 LEU 211 53.446 -24.848 23.474 0.000 2.165
+ATOM 2025 C LEU 211 52.351 -28.947 21.946 0.600 1.870
+ATOM 2026 O LEU 211 53.437 -29.301 21.504 -0.550 1.550
+ATOM 2027 N SER 212 51.231 -29.711 21.940 -0.400 1.830
+ATOM 2028 H SER 212 50.379 -29.322 22.293 0.250 0.800
+ATOM 2029 CA SER 212 51.185 -31.069 21.381 0.100 2.265
+ATOM 2030 CB SER 212 51.020 -31.035 19.853 0.250 2.235
+ATOM 2031 OG SER 212 52.182 -30.483 19.225 -0.650 1.550
+ATOM 2032 HG SER 212 52.373 -29.663 19.660 0.400 0.760
+ATOM 2033 C SER 212 52.279 -32.026 21.838 0.600 1.870
+ATOM 2034 O SER 212 52.972 -32.668 21.058 -0.550 1.550
+ATOM 2035 N LYS 213 52.397 -32.071 23.178 -0.400 1.830
+ATOM 2036 H LYS 213 51.751 -31.564 23.750 0.250 0.800
+ATOM 2037 CA LYS 213 53.471 -32.858 23.782 0.100 2.265
+ATOM 2038 CB LYS 213 53.963 -32.158 25.047 0.000 2.235
+ATOM 2039 CG LYS 213 54.465 -30.738 24.783 0.000 2.235
+ATOM 2040 CD LYS 213 54.812 -29.980 26.065 0.000 2.235
+ATOM 2041 CE LYS 213 55.950 -30.622 26.861 0.250 2.235
+ATOM 2042 NZ LYS 213 56.222 -29.803 28.051 -0.300 1.650
+ATOM 2043 HZ1 LYS 213 55.369 -29.765 28.644 0.350 0.600
+ATOM 2044 HZ2 LYS 213 56.480 -28.841 27.752 0.350 0.600
+ATOM 2045 HZ3 LYS 213 57.004 -30.219 28.596 0.350 0.600
+ATOM 2046 C LYS 213 53.102 -34.294 24.102 0.600 1.870
+ATOM 2047 O LYS 213 53.909 -35.208 23.983 -0.550 1.550
+ATOM 2048 N GLY 214 51.838 -34.433 24.544 -0.400 1.830
+ATOM 2049 H GLY 214 51.212 -33.653 24.522 0.250 0.800
+ATOM 2050 CA GLY 214 51.397 -35.723 25.062 0.100 2.235
+ATOM 2051 C GLY 214 50.792 -35.568 26.437 0.600 1.870
+ATOM 2052 O GLY 214 51.480 -35.494 27.449 -0.550 1.550
+ATOM 2053 N TYR 215 49.453 -35.486 26.405 -0.400 1.830
+ATOM 2054 H TYR 215 48.966 -35.609 25.541 0.250 0.800
+ATOM 2055 CA TYR 215 48.719 -35.148 27.620 0.100 2.265
+ATOM 2056 CB TYR 215 47.744 -33.999 27.322 0.000 2.235
+ATOM 2057 CG TYR 215 46.715 -34.385 26.277 0.000 2.040
+ATOM 2058 CD1 TYR 215 45.532 -35.036 26.686 0.000 1.990
+ATOM 2059 CE1 TYR 215 44.614 -35.457 25.712 0.000 1.990
+ATOM 2060 CD2 TYR 215 46.973 -34.092 24.922 0.000 1.990
+ATOM 2061 CE2 TYR 215 46.050 -34.505 23.949 0.000 1.990
+ATOM 2062 CZ TYR 215 44.894 -35.201 24.357 0.250 2.040
+ATOM 2063 OH TYR 215 44.010 -35.652 23.401 -0.650 1.550
+ATOM 2064 HH TYR 215 44.122 -35.133 22.617 0.400 0.760
+ATOM 2065 C TYR 215 48.015 -36.327 28.266 0.600 1.870
+ATOM 2066 O TYR 215 47.643 -37.294 27.615 -0.550 1.550
+ATOM 2067 N ASN 216 47.846 -36.183 29.591 -0.400 1.830
+ATOM 2068 H ASN 216 48.204 -35.370 30.051 0.250 0.800
+ATOM 2069 CA ASN 216 47.120 -37.211 30.334 0.100 2.265
+ATOM 2070 CB ASN 216 48.066 -37.909 31.333 0.000 2.235
+ATOM 2071 CG ASN 216 48.636 -36.952 32.366 0.550 1.870
+ATOM 2072 OD1 ASN 216 48.010 -36.637 33.372 -0.550 1.550
+ATOM 2073 ND2 ASN 216 49.874 -36.522 32.076 -0.600 1.830
+ATOM 2074 HD21 ASN 216 50.356 -35.917 32.709 0.300 0.800
+ATOM 2075 HD22 ASN 216 50.328 -36.802 31.230 0.300 0.800
+ATOM 2076 C ASN 216 45.846 -36.667 30.967 0.600 1.870
+ATOM 2077 O ASN 216 45.391 -35.584 30.621 -0.550 1.550
+ATOM 2078 N LYS 217 45.303 -37.453 31.925 -0.400 1.830
+ATOM 2079 H LYS 217 45.717 -38.339 32.124 0.250 0.800
+ATOM 2080 CA LYS 217 44.095 -37.042 32.654 0.100 2.265
+ATOM 2081 CB LYS 217 43.619 -38.196 33.533 0.000 2.235
+ATOM 2082 CG LYS 217 44.650 -38.633 34.576 0.000 2.235
+ATOM 2083 CD LYS 217 44.213 -39.901 35.303 0.000 2.235
+ATOM 2084 CE LYS 217 43.977 -41.065 34.339 0.250 2.235
+ATOM 2085 NZ LYS 217 43.580 -42.235 35.129 -0.300 1.650
+ATOM 2086 HZ1 LYS 217 42.621 -42.106 35.512 0.350 0.600
+ATOM 2087 HZ2 LYS 217 44.243 -42.341 35.920 0.350 0.600
+ATOM 2088 HZ3 LYS 217 43.601 -43.086 34.532 0.350 0.600
+ATOM 2089 C LYS 217 44.160 -35.752 33.466 0.600 1.870
+ATOM 2090 O LYS 217 43.151 -35.253 33.952 -0.550 1.550
+ATOM 2091 N ALA 218 45.399 -35.217 33.560 -0.400 1.830
+ATOM 2092 H ALA 218 46.177 -35.722 33.188 0.250 0.800
+ATOM 2093 CA ALA 218 45.614 -33.901 34.162 0.100 2.265
+ATOM 2094 CB ALA 218 47.111 -33.597 34.251 0.000 2.165
+ATOM 2095 C ALA 218 44.943 -32.743 33.437 0.600 1.870
+ATOM 2096 O ALA 218 44.733 -31.676 34.001 -0.550 1.550
+ATOM 2097 N VAL 219 44.596 -33.015 32.161 -0.400 1.830
+ATOM 2098 H VAL 219 44.819 -33.911 31.774 0.250 0.800
+ATOM 2099 CA VAL 219 43.846 -32.042 31.364 0.100 2.265
+ATOM 2100 CB VAL 219 43.872 -32.481 29.892 0.000 2.265
+ATOM 2101 CG1 VAL 219 42.931 -31.692 28.977 0.000 2.165
+ATOM 2102 CG2 VAL 219 45.314 -32.402 29.398 0.000 2.165
+ATOM 2103 C VAL 219 42.433 -31.774 31.862 0.600 1.870
+ATOM 2104 O VAL 219 41.905 -30.680 31.709 -0.550 1.550
+ATOM 2105 N ASP 220 41.856 -32.810 32.498 -0.400 1.830
+ATOM 2106 H ASP 220 42.330 -33.682 32.622 0.250 0.800
+ATOM 2107 CA ASP 220 40.531 -32.583 33.077 0.100 2.265
+ATOM 2108 CB ASP 220 39.808 -33.909 33.302 0.000 2.235
+ATOM 2109 CG ASP 220 39.567 -34.594 31.972 0.140 1.870
+ATOM 2110 OD1 ASP 220 38.751 -34.102 31.194 -0.570 1.660
+ATOM 2111 OD2 ASP 220 40.200 -35.613 31.719 -0.570 1.660
+ATOM 2112 C ASP 220 40.536 -31.743 34.341 0.600 1.870
+ATOM 2113 O ASP 220 39.545 -31.124 34.705 -0.550 1.550
+ATOM 2114 N TRP 221 41.725 -31.723 34.975 -0.400 1.830
+ATOM 2115 H TRP 221 42.492 -32.252 34.616 0.250 0.800
+ATOM 2116 CA TRP 221 41.907 -30.850 36.133 0.100 2.265
+ATOM 2117 CB TRP 221 42.984 -31.422 37.057 0.000 2.235
+ATOM 2118 CG TRP 221 42.621 -32.836 37.450 -0.030 2.040
+ATOM 2119 CD2 TRP 221 41.429 -33.302 38.127 0.100 2.040
+ATOM 2120 CE2 TRP 221 41.561 -34.721 38.284 -0.040 2.040
+ATOM 2121 CE3 TRP 221 40.275 -32.641 38.607 -0.030 1.990
+ATOM 2122 CD1 TRP 221 43.397 -33.987 37.230 0.060 2.100
+ATOM 2123 NE1 TRP 221 42.778 -35.095 37.717 -0.360 1.720
+ATOM 2124 HE1 TRP 221 43.130 -36.006 37.674 0.300 0.800
+ATOM 2125 CZ2 TRP 221 40.539 -35.459 38.924 0.000 1.990
+ATOM 2126 CZ3 TRP 221 39.261 -33.388 39.244 0.000 1.990
+ATOM 2127 CH2 TRP 221 39.391 -34.786 39.402 0.000 1.990
+ATOM 2128 C TRP 221 42.200 -29.403 35.776 0.600 1.870
+ATOM 2129 O TRP 221 41.803 -28.479 36.476 -0.550 1.550
+ATOM 2130 N TRP 222 42.870 -29.248 34.613 -0.400 1.830
+ATOM 2131 H TRP 222 43.198 -30.053 34.121 0.250 0.800
+ATOM 2132 CA TRP 222 42.968 -27.914 34.016 0.100 2.265
+ATOM 2133 CB TRP 222 43.946 -27.937 32.827 0.000 2.235
+ATOM 2134 CG TRP 222 44.173 -26.550 32.260 -0.030 2.040
+ATOM 2135 CD2 TRP 222 45.248 -25.628 32.549 0.100 2.040
+ATOM 2136 CE2 TRP 222 45.010 -24.440 31.781 -0.040 2.040
+ATOM 2137 CE3 TRP 222 46.383 -25.708 33.386 -0.030 1.990
+ATOM 2138 CD1 TRP 222 43.358 -25.872 31.335 0.060 2.100
+ATOM 2139 NE1 TRP 222 43.845 -24.637 31.049 -0.360 1.720
+ATOM 2140 HE1 TRP 222 43.442 -23.993 30.431 0.300 0.800
+ATOM 2141 CZ2 TRP 222 45.909 -23.353 31.862 0.000 1.990
+ATOM 2142 CZ3 TRP 222 47.274 -24.614 33.454 0.000 1.990
+ATOM 2143 CH2 TRP 222 47.040 -23.443 32.701 0.000 1.990
+ATOM 2144 C TRP 222 41.600 -27.378 33.613 0.600 1.870
+ATOM 2145 O TRP 222 41.254 -26.235 33.882 -0.550 1.550
+ATOM 2146 N ALA 223 40.827 -28.296 32.990 -0.400 1.830
+ATOM 2147 H ALA 223 41.192 -29.214 32.841 0.250 0.800
+ATOM 2148 CA ALA 223 39.459 -27.987 32.569 0.100 2.265
+ATOM 2149 CB ALA 223 38.871 -29.156 31.773 0.000 2.165
+ATOM 2150 C ALA 223 38.511 -27.635 33.703 0.600 1.870
+ATOM 2151 O ALA 223 37.573 -26.864 33.537 -0.550 1.550
+ATOM 2152 N LEU 224 38.828 -28.219 34.878 -0.400 1.830
+ATOM 2153 H LEU 224 39.603 -28.852 34.921 0.250 0.800
+ATOM 2154 CA LEU 224 38.083 -27.855 36.081 0.100 2.265
+ATOM 2155 CB LEU 224 38.260 -28.933 37.158 0.000 2.235
+ATOM 2156 CG LEU 224 37.442 -28.718 38.440 0.000 2.265
+ATOM 2157 CD1 LEU 224 35.946 -28.519 38.176 0.000 2.165
+ATOM 2158 CD2 LEU 224 37.702 -29.830 39.454 0.000 2.165
+ATOM 2159 C LEU 224 38.407 -26.465 36.607 0.600 1.870
+ATOM 2160 O LEU 224 37.526 -25.731 37.032 -0.550 1.550
+ATOM 2161 N GLY 225 39.709 -26.120 36.533 -0.400 1.830
+ATOM 2162 H GLY 225 40.381 -26.762 36.161 0.250 0.800
+ATOM 2163 CA GLY 225 40.112 -24.789 36.998 0.100 2.235
+ATOM 2164 C GLY 225 39.475 -23.630 36.250 0.600 1.870
+ATOM 2165 O GLY 225 38.849 -22.750 36.829 -0.550 1.550
+ATOM 2166 N VAL 226 39.641 -23.708 34.916 -0.400 1.830
+ATOM 2167 H VAL 226 40.217 -24.443 34.556 0.250 0.800
+ATOM 2168 CA VAL 226 38.984 -22.747 34.024 0.100 2.265
+ATOM 2169 CB VAL 226 39.542 -22.921 32.588 0.000 2.265
+ATOM 2170 CG1 VAL 226 39.426 -24.356 32.091 0.000 2.165
+ATOM 2171 CG2 VAL 226 38.972 -21.937 31.564 0.000 2.165
+ATOM 2172 C VAL 226 37.454 -22.734 34.099 0.600 1.870
+ATOM 2173 O VAL 226 36.822 -21.715 33.849 -0.550 1.550
+ATOM 2174 N LEU 227 36.896 -23.894 34.517 -0.400 1.830
+ATOM 2175 H LEU 227 37.471 -24.701 34.660 0.250 0.800
+ATOM 2176 CA LEU 227 35.458 -23.957 34.800 0.100 2.265
+ATOM 2177 CB LEU 227 34.995 -25.414 34.883 0.000 2.235
+ATOM 2178 CG LEU 227 33.472 -25.580 34.897 0.000 2.265
+ATOM 2179 CD1 LEU 227 32.857 -25.361 33.514 0.000 2.165
+ATOM 2180 CD2 LEU 227 33.043 -26.907 35.522 0.000 2.165
+ATOM 2181 C LEU 227 35.000 -23.210 36.047 0.600 1.870
+ATOM 2182 O LEU 227 33.944 -22.589 36.059 -0.550 1.550
+ATOM 2183 N ILE 228 35.831 -23.302 37.108 -0.400 1.830
+ATOM 2184 H ILE 228 36.710 -23.777 37.031 0.250 0.800
+ATOM 2185 CA ILE 228 35.428 -22.651 38.359 0.100 2.265
+ATOM 2186 CB ILE 228 36.197 -23.225 39.566 0.000 2.265
+ATOM 2187 CG2 ILE 228 35.645 -22.665 40.882 0.000 2.165
+ATOM 2188 CG1 ILE 228 36.108 -24.751 39.605 0.000 2.235
+ATOM 2189 CD1 ILE 228 37.024 -25.376 40.660 0.000 2.165
+ATOM 2190 C ILE 228 35.533 -21.133 38.296 0.600 1.870
+ATOM 2191 O ILE 228 34.699 -20.402 38.816 -0.550 1.550
+ATOM 2192 N TYR 229 36.583 -20.694 37.572 -0.400 1.830
+ATOM 2193 H TYR 229 37.230 -21.355 37.193 0.250 0.800
+ATOM 2194 CA TYR 229 36.702 -19.267 37.268 0.100 2.265
+ATOM 2195 CB TYR 229 38.072 -19.022 36.620 0.000 2.235
+ATOM 2196 CG TYR 229 38.440 -17.558 36.478 0.000 2.040
+ATOM 2197 CD1 TYR 229 37.700 -16.738 35.606 0.000 1.990
+ATOM 2198 CE1 TYR 229 38.078 -15.404 35.420 0.000 1.990
+ATOM 2199 CD2 TYR 229 39.550 -17.057 37.191 0.000 1.990
+ATOM 2200 CE2 TYR 229 39.937 -15.719 37.002 0.000 1.990
+ATOM 2201 CZ TYR 229 39.197 -14.910 36.113 0.250 2.040
+ATOM 2202 OH TYR 229 39.572 -13.597 35.911 -0.650 1.550
+ATOM 2203 HH TYR 229 40.367 -13.417 36.393 0.400 0.760
+ATOM 2204 C TYR 229 35.545 -18.768 36.409 0.600 1.870
+ATOM 2205 O TYR 229 34.959 -17.722 36.663 -0.550 1.550
+ATOM 2206 N GLU 230 35.218 -19.608 35.401 -0.400 1.830
+ATOM 2207 H GLU 230 35.777 -20.422 35.243 0.250 0.800
+ATOM 2208 CA GLU 230 34.056 -19.335 34.550 0.100 2.265
+ATOM 2209 CB GLU 230 33.871 -20.462 33.528 0.000 2.235
+ATOM 2210 CG GLU 230 32.689 -20.324 32.556 0.000 2.235
+ATOM 2211 CD GLU 230 32.895 -19.168 31.601 0.140 1.870
+ATOM 2212 OE1 GLU 230 33.542 -19.364 30.573 -0.570 1.660
+ATOM 2213 OE2 GLU 230 32.397 -18.085 31.884 -0.570 1.660
+ATOM 2214 C GLU 230 32.759 -19.121 35.305 0.600 1.870
+ATOM 2215 O GLU 230 31.992 -18.210 35.024 -0.550 1.550
+ATOM 2216 N MET 231 32.558 -20.003 36.298 -0.400 1.830
+ATOM 2217 H MET 231 33.249 -20.695 36.508 0.250 0.800
+ATOM 2218 CA MET 231 31.330 -19.877 37.079 0.100 2.265
+ATOM 2219 CB MET 231 31.056 -21.162 37.856 0.000 2.235
+ATOM 2220 CG MET 231 30.729 -22.334 36.930 0.060 2.235
+ATOM 2221 SD MET 231 30.268 -23.828 37.819 -0.120 1.970
+ATOM 2222 CE MET 231 31.847 -24.159 38.615 0.060 2.165
+ATOM 2223 C MET 231 31.283 -18.676 38.000 0.600 1.870
+ATOM 2224 O MET 231 30.304 -17.945 38.033 -0.550 1.550
+ATOM 2225 N ALA 232 32.390 -18.507 38.746 -0.400 1.830
+ATOM 2226 H ALA 232 33.192 -19.081 38.579 0.250 0.800
+ATOM 2227 CA ALA 232 32.379 -17.499 39.807 0.100 2.265
+ATOM 2228 CB ALA 232 33.442 -17.823 40.859 0.000 2.165
+ATOM 2229 C ALA 232 32.545 -16.055 39.360 0.600 1.870
+ATOM 2230 O ALA 232 32.163 -15.120 40.055 -0.550 1.550
+ATOM 2231 N ALA 233 33.135 -15.918 38.158 -0.400 1.830
+ATOM 2232 H ALA 233 33.397 -16.721 37.622 0.250 0.800
+ATOM 2233 CA ALA 233 33.352 -14.569 37.642 0.100 2.265
+ATOM 2234 CB ALA 233 34.817 -14.382 37.244 0.000 2.165
+ATOM 2235 C ALA 233 32.470 -14.203 36.461 0.600 1.870
+ATOM 2236 O ALA 233 32.189 -13.036 36.210 -0.550 1.550
+ATOM 2237 N GLY 234 32.044 -15.265 35.749 -0.400 1.830
+ATOM 2238 H GLY 234 32.338 -16.191 35.986 0.250 0.800
+ATOM 2239 CA GLY 234 31.220 -15.027 34.564 0.100 2.235
+ATOM 2240 C GLY 234 31.988 -14.949 33.254 0.600 1.870
+ATOM 2241 O GLY 234 31.427 -14.646 32.207 -0.550 1.550
+ATOM 2242 N TYR 235 33.301 -15.235 33.367 -0.400 1.830
+ATOM 2243 H TYR 235 33.692 -15.453 34.260 0.250 0.800
+ATOM 2244 CA TYR 235 34.171 -15.203 32.193 0.100 2.265
+ATOM 2245 CB TYR 235 34.586 -13.746 31.863 0.000 2.235
+ATOM 2246 CG TYR 235 35.361 -13.060 32.971 0.000 2.040
+ATOM 2247 CD1 TYR 235 34.666 -12.317 33.950 0.000 1.990
+ATOM 2248 CE1 TYR 235 35.394 -11.665 34.960 0.000 1.990
+ATOM 2249 CD2 TYR 235 36.767 -13.162 32.977 0.000 1.990
+ATOM 2250 CE2 TYR 235 37.494 -12.508 33.983 0.000 1.990
+ATOM 2251 CZ TYR 235 36.800 -11.780 34.969 0.250 2.040
+ATOM 2252 OH TYR 235 37.522 -11.170 35.976 -0.650 1.550
+ATOM 2253 HH TYR 235 38.325 -11.659 36.118 0.400 0.760
+ATOM 2254 C TYR 235 35.362 -16.125 32.394 0.600 1.870
+ATOM 2255 O TYR 235 35.793 -16.333 33.520 -0.550 1.550
+ATOM 2256 N PRO 236 35.886 -16.686 31.273 -0.250 1.830
+ATOM 2257 CD PRO 236 35.355 -16.597 29.912 0.100 2.235
+ATOM 2258 CA PRO 236 37.107 -17.503 31.366 0.100 2.265
+ATOM 2259 CB PRO 236 37.101 -18.217 30.004 0.000 2.235
+ATOM 2260 CG PRO 236 36.427 -17.238 29.043 0.000 2.235
+ATOM 2261 C PRO 236 38.347 -16.640 31.602 0.600 1.870
+ATOM 2262 O PRO 236 38.393 -15.484 31.197 -0.550 1.550
+ATOM 2263 N PRO 237 39.366 -17.242 32.280 -0.250 1.830
+ATOM 2264 CD PRO 237 39.367 -18.580 32.864 0.100 2.235
+ATOM 2265 CA PRO 237 40.637 -16.529 32.494 0.100 2.265
+ATOM 2266 CB PRO 237 41.501 -17.545 33.248 0.000 2.235
+ATOM 2267 CG PRO 237 40.544 -18.580 33.831 0.000 2.235
+ATOM 2268 C PRO 237 41.320 -16.100 31.205 0.600 1.870
+ATOM 2269 O PRO 237 41.811 -14.987 31.060 -0.550 1.550
+ATOM 2270 N PHE 238 41.331 -17.079 30.282 -0.400 1.830
+ATOM 2271 H PHE 238 40.842 -17.932 30.452 0.250 0.800
+ATOM 2272 CA PHE 238 42.071 -16.903 29.041 0.100 2.265
+ATOM 2273 CB PHE 238 42.862 -18.176 28.735 0.000 2.235
+ATOM 2274 CG PHE 238 43.747 -18.543 29.910 0.000 2.040
+ATOM 2275 CD1 PHE 238 43.487 -19.744 30.606 0.000 1.990
+ATOM 2276 CD2 PHE 238 44.807 -17.691 30.297 0.000 1.990
+ATOM 2277 CE1 PHE 238 44.288 -20.095 31.710 0.000 1.990
+ATOM 2278 CE2 PHE 238 45.609 -18.040 31.401 0.000 1.990
+ATOM 2279 CZ PHE 238 45.339 -19.237 32.097 0.000 1.990
+ATOM 2280 C PHE 238 41.185 -16.503 27.883 0.600 1.870
+ATOM 2281 O PHE 238 40.721 -17.320 27.095 -0.550 1.550
+ATOM 2282 N PHE 239 40.972 -15.177 27.835 -0.400 1.830
+ATOM 2283 H PHE 239 41.407 -14.573 28.505 0.250 0.800
+ATOM 2284 CA PHE 239 40.060 -14.662 26.822 0.100 2.265
+ATOM 2285 CB PHE 239 38.834 -14.051 27.513 0.000 2.235
+ATOM 2286 CG PHE 239 37.745 -13.743 26.509 0.000 2.040
+ATOM 2287 CD1 PHE 239 37.482 -12.398 26.168 0.000 1.990
+ATOM 2288 CD2 PHE 239 37.018 -14.803 25.923 0.000 1.990
+ATOM 2289 CE1 PHE 239 36.487 -12.108 25.213 0.000 1.990
+ATOM 2290 CE2 PHE 239 36.023 -14.514 24.968 0.000 1.990
+ATOM 2291 CZ PHE 239 35.773 -13.170 24.619 0.000 1.990
+ATOM 2292 C PHE 239 40.707 -13.690 25.850 0.600 1.870
+ATOM 2293 O PHE 239 41.442 -12.782 26.220 -0.550 1.550
+ATOM 2294 N ALA 240 40.364 -13.945 24.572 -0.400 1.830
+ATOM 2295 H ALA 240 39.811 -14.755 24.379 0.250 0.800
+ATOM 2296 CA ALA 240 40.769 -13.070 23.473 0.100 2.265
+ATOM 2297 CB ALA 240 42.205 -13.373 23.035 0.000 2.165
+ATOM 2298 C ALA 240 39.840 -13.253 22.288 0.600 1.870
+ATOM 2299 O ALA 240 38.977 -14.124 22.289 -0.550 1.550
+ATOM 2300 N ASP 241 40.058 -12.385 21.278 -0.400 1.830
+ATOM 2301 H ASP 241 40.793 -11.709 21.342 0.250 0.800
+ATOM 2302 CA ASP 241 39.228 -12.446 20.072 0.100 2.265
+ATOM 2303 CB ASP 241 39.428 -11.151 19.269 0.000 2.235
+ATOM 2304 CG ASP 241 38.449 -11.052 18.114 0.140 1.870
+ATOM 2305 OD1 ASP 241 38.833 -11.371 16.992 -0.570 1.660
+ATOM 2306 OD2 ASP 241 37.310 -10.650 18.345 -0.570 1.660
+ATOM 2307 C ASP 241 39.492 -13.685 19.225 0.600 1.870
+ATOM 2308 O ASP 241 38.607 -14.485 18.942 -0.550 1.550
+ATOM 2309 N GLN 242 40.778 -13.803 18.847 -0.400 1.830
+ATOM 2310 H GLN 242 41.462 -13.133 19.134 0.250 0.800
+ATOM 2311 CA GLN 242 41.171 -14.974 18.070 0.100 2.265
+ATOM 2312 CB GLN 242 42.016 -14.536 16.865 0.000 2.235
+ATOM 2313 CG GLN 242 41.214 -13.766 15.808 0.000 2.235
+ATOM 2314 CD GLN 242 40.095 -14.642 15.274 0.550 1.870
+ATOM 2315 OE1 GLN 242 38.920 -14.456 15.567 -0.550 1.550
+ATOM 2316 NE2 GLN 242 40.522 -15.630 14.471 -0.600 1.830
+ATOM 2317 HE21 GLN 242 41.491 -15.734 14.246 0.300 0.800
+ATOM 2318 HE22 GLN 242 39.862 -16.278 14.093 0.300 0.800
+ATOM 2319 C GLN 242 41.873 -16.018 18.916 0.600 1.870
+ATOM 2320 O GLN 242 42.580 -15.699 19.868 -0.550 1.550
+ATOM 2321 N PRO 243 41.646 -17.306 18.537 -0.250 1.830
+ATOM 2322 CD PRO 243 40.824 -17.780 17.424 0.100 2.235
+ATOM 2323 CA PRO 243 42.221 -18.418 19.304 0.100 2.265
+ATOM 2324 CB PRO 243 41.655 -19.656 18.598 0.000 2.235
+ATOM 2325 CG PRO 243 41.322 -19.195 17.181 0.000 2.235
+ATOM 2326 C PRO 243 43.738 -18.424 19.432 0.600 1.870
+ATOM 2327 O PRO 243 44.276 -18.997 20.369 -0.550 1.550
+ATOM 2328 N ILE 244 44.409 -17.748 18.474 -0.400 1.830
+ATOM 2329 H ILE 244 43.918 -17.262 17.751 0.250 0.800
+ATOM 2330 CA ILE 244 45.869 -17.672 18.561 0.100 2.265
+ATOM 2331 CB ILE 244 46.449 -17.257 17.193 0.000 2.265
+ATOM 2332 CG2 ILE 244 45.961 -15.864 16.770 0.000 2.165
+ATOM 2333 CG1 ILE 244 47.979 -17.335 17.137 0.000 2.235
+ATOM 2334 CD1 ILE 244 48.519 -18.745 17.396 0.000 2.165
+ATOM 2335 C ILE 244 46.398 -16.841 19.729 0.600 1.870
+ATOM 2336 O ILE 244 47.402 -17.173 20.349 -0.550 1.550
+ATOM 2337 N GLN 245 45.637 -15.773 20.044 -0.400 1.830
+ATOM 2338 H GLN 245 44.814 -15.550 19.518 0.250 0.800
+ATOM 2339 CA GLN 245 45.997 -15.031 21.249 0.100 2.265
+ATOM 2340 CB GLN 245 45.472 -13.589 21.223 0.000 2.235
+ATOM 2341 CG GLN 245 46.092 -12.646 20.180 0.000 2.235
+ATOM 2342 CD GLN 245 45.523 -12.887 18.795 0.550 1.870
+ATOM 2343 OE1 GLN 245 44.468 -13.484 18.620 -0.550 1.550
+ATOM 2344 NE2 GLN 245 46.280 -12.376 17.809 -0.600 1.830
+ATOM 2345 HE21 GLN 245 47.129 -11.891 18.023 0.300 0.800
+ATOM 2346 HE22 GLN 245 46.007 -12.468 16.851 0.300 0.800
+ATOM 2347 C GLN 245 45.567 -15.722 22.533 0.600 1.870
+ATOM 2348 O GLN 245 46.178 -15.546 23.579 -0.550 1.550
+ATOM 2349 N ILE 246 44.504 -16.548 22.405 -0.400 1.830
+ATOM 2350 H ILE 246 44.039 -16.631 21.522 0.250 0.800
+ATOM 2351 CA ILE 246 44.103 -17.371 23.553 0.100 2.265
+ATOM 2352 CB ILE 246 42.762 -18.079 23.283 0.000 2.265
+ATOM 2353 CG2 ILE 246 42.324 -18.924 24.487 0.000 2.165
+ATOM 2354 CG1 ILE 246 41.680 -17.052 22.949 0.000 2.235
+ATOM 2355 CD1 ILE 246 40.337 -17.671 22.561 0.000 2.165
+ATOM 2356 C ILE 246 45.175 -18.366 23.979 0.600 1.870
+ATOM 2357 O ILE 246 45.499 -18.484 25.155 -0.550 1.550
+ATOM 2358 N TYR 247 45.745 -19.042 22.956 -0.400 1.830
+ATOM 2359 H TYR 247 45.426 -18.886 22.021 0.250 0.800
+ATOM 2360 CA TYR 247 46.833 -19.993 23.213 0.100 2.265
+ATOM 2361 CB TYR 247 47.361 -20.620 21.915 0.000 2.235
+ATOM 2362 CG TYR 247 46.292 -21.297 21.083 0.000 2.040
+ATOM 2363 CD1 TYR 247 45.257 -22.038 21.697 0.000 1.990
+ATOM 2364 CE1 TYR 247 44.282 -22.645 20.889 0.000 1.990
+ATOM 2365 CD2 TYR 247 46.380 -21.167 19.683 0.000 1.990
+ATOM 2366 CE2 TYR 247 45.406 -21.774 18.875 0.000 1.990
+ATOM 2367 CZ TYR 247 44.370 -22.505 19.488 0.250 2.040
+ATOM 2368 OH TYR 247 43.417 -23.102 18.686 -0.650 1.550
+ATOM 2369 HH TYR 247 42.809 -23.600 19.217 0.400 0.760
+ATOM 2370 C TYR 247 48.014 -19.391 23.950 0.600 1.870
+ATOM 2371 O TYR 247 48.587 -19.987 24.854 -0.550 1.550
+ATOM 2372 N GLU 248 48.324 -18.155 23.510 -0.400 1.830
+ATOM 2373 H GLU 248 47.783 -17.763 22.764 0.250 0.800
+ATOM 2374 CA GLU 248 49.451 -17.411 24.066 0.100 2.265
+ATOM 2375 CB GLU 248 49.611 -16.114 23.271 0.000 2.235
+ATOM 2376 CG GLU 248 50.947 -15.393 23.471 0.000 2.235
+ATOM 2377 CD GLU 248 50.991 -14.152 22.599 0.140 1.870
+ATOM 2378 OE1 GLU 248 51.049 -14.288 21.377 -0.570 1.660
+ATOM 2379 OE2 GLU 248 50.971 -13.051 23.146 -0.570 1.660
+ATOM 2380 C GLU 248 49.380 -17.154 25.566 0.600 1.870
+ATOM 2381 O GLU 248 50.364 -17.265 26.286 -0.550 1.550
+ATOM 2382 N LYS 249 48.149 -16.830 26.003 -0.400 1.830
+ATOM 2383 H LYS 249 47.377 -16.825 25.366 0.250 0.800
+ATOM 2384 CA LYS 249 47.984 -16.581 27.434 0.100 2.265
+ATOM 2385 CB LYS 249 46.909 -15.515 27.673 0.000 2.235
+ATOM 2386 CG LYS 249 45.553 -15.826 27.032 0.000 2.235
+ATOM 2387 CD LYS 249 44.549 -14.677 27.158 0.000 2.235
+ATOM 2388 CE LYS 249 45.060 -13.352 26.582 0.250 2.235
+ATOM 2389 NZ LYS 249 45.305 -13.473 25.137 -0.300 1.650
+ATOM 2390 HZ1 LYS 249 44.400 -13.586 24.638 0.350 0.600
+ATOM 2391 HZ2 LYS 249 45.905 -14.303 24.950 0.350 0.600
+ATOM 2392 HZ3 LYS 249 45.790 -12.621 24.791 0.350 0.600
+ATOM 2393 C LYS 249 47.803 -17.806 28.318 0.600 1.870
+ATOM 2394 O LYS 249 48.041 -17.755 29.518 -0.550 1.550
+ATOM 2395 N ILE 250 47.411 -18.924 27.668 -0.400 1.830
+ATOM 2396 H ILE 250 47.227 -18.911 26.685 0.250 0.800
+ATOM 2397 CA ILE 250 47.348 -20.180 28.422 0.100 2.265
+ATOM 2398 CB ILE 250 46.513 -21.235 27.674 0.000 2.265
+ATOM 2399 CG2 ILE 250 46.380 -22.514 28.506 0.000 2.165
+ATOM 2400 CG1 ILE 250 45.119 -20.712 27.333 0.000 2.235
+ATOM 2401 CD1 ILE 250 44.258 -21.713 26.560 0.000 2.165
+ATOM 2402 C ILE 250 48.722 -20.739 28.771 0.600 1.870
+ATOM 2403 O ILE 250 48.995 -21.114 29.906 -0.550 1.550
+ATOM 2404 N VAL 251 49.584 -20.759 27.735 -0.400 1.830
+ATOM 2405 H VAL 251 49.291 -20.416 26.842 0.250 0.800
+ATOM 2406 CA VAL 251 50.943 -21.257 27.965 0.100 2.265
+ATOM 2407 CB VAL 251 51.624 -21.600 26.624 0.000 2.265
+ATOM 2408 CG1 VAL 251 51.789 -20.373 25.725 0.000 2.165
+ATOM 2409 CG2 VAL 251 52.943 -22.355 26.818 0.000 2.165
+ATOM 2410 C VAL 251 51.806 -20.360 28.854 0.600 1.870
+ATOM 2411 O VAL 251 52.700 -20.816 29.558 -0.550 1.550
+ATOM 2412 N SER 252 51.459 -19.057 28.830 -0.400 1.830
+ATOM 2413 H SER 252 50.724 -18.736 28.230 0.250 0.800
+ATOM 2414 CA SER 252 52.104 -18.152 29.783 0.100 2.265
+ATOM 2415 CB SER 252 52.004 -16.705 29.291 0.250 2.235
+ATOM 2416 OG SER 252 50.628 -16.312 29.213 -0.650 1.550
+ATOM 2417 HG SER 252 50.252 -16.458 30.072 0.400 0.760
+ATOM 2418 C SER 252 51.569 -18.265 31.203 0.600 1.870
+ATOM 2419 O SER 252 52.268 -18.028 32.181 -0.550 1.550
+ATOM 2420 N GLY 253 50.273 -18.632 31.257 -0.400 1.830
+ATOM 2421 H GLY 253 49.758 -18.760 30.409 0.250 0.800
+ATOM 2422 CA GLY 253 49.611 -18.738 32.555 0.100 2.235
+ATOM 2423 C GLY 253 49.259 -17.394 33.153 0.600 1.870
+ATOM 2424 O GLY 253 49.620 -17.073 34.278 -0.550 1.550
+ATOM 2425 N LYS 254 48.541 -16.607 32.331 -0.400 1.830
+ATOM 2426 H LYS 254 48.219 -16.948 31.446 0.250 0.800
+ATOM 2427 CA LYS 254 48.179 -15.286 32.835 0.100 2.265
+ATOM 2428 CB LYS 254 48.331 -14.240 31.730 0.000 2.235
+ATOM 2429 CG LYS 254 49.090 -12.986 32.187 0.000 2.235
+ATOM 2430 CD LYS 254 48.345 -12.116 33.205 0.000 2.235
+ATOM 2431 CE LYS 254 49.140 -10.865 33.591 0.250 2.235
+ATOM 2432 NZ LYS 254 48.316 -9.976 34.426 -0.300 1.650
+ATOM 2433 HZ1 LYS 254 48.196 -10.377 35.378 0.350 0.600
+ATOM 2434 HZ2 LYS 254 47.384 -9.857 33.980 0.350 0.600
+ATOM 2435 HZ3 LYS 254 48.780 -9.048 34.502 0.350 0.600
+ATOM 2436 C LYS 254 46.813 -15.263 33.499 0.600 1.870
+ATOM 2437 O LYS 254 45.799 -14.892 32.919 -0.550 1.550
+ATOM 2438 N VAL 255 46.865 -15.703 34.771 -0.400 1.830
+ATOM 2439 H VAL 255 47.744 -15.968 35.167 0.250 0.800
+ATOM 2440 CA VAL 255 45.644 -15.785 35.566 0.100 2.265
+ATOM 2441 CB VAL 255 45.577 -17.105 36.351 0.000 2.265
+ATOM 2442 CG1 VAL 255 44.151 -17.367 36.850 0.000 2.165
+ATOM 2443 CG2 VAL 255 46.119 -18.293 35.550 0.000 2.165
+ATOM 2444 C VAL 255 45.478 -14.604 36.509 0.600 1.870
+ATOM 2445 O VAL 255 45.897 -14.619 37.662 -0.550 1.550
+ATOM 2446 N ARG 256 44.810 -13.577 35.954 -0.400 1.830
+ATOM 2447 H ARG 256 44.525 -13.628 34.997 0.250 0.800
+ATOM 2448 CA ARG 256 44.359 -12.485 36.815 0.100 2.265
+ATOM 2449 CB ARG 256 44.023 -11.271 35.941 0.000 2.235
+ATOM 2450 CG ARG 256 43.320 -10.124 36.669 0.000 2.235
+ATOM 2451 CD ARG 256 42.781 -9.072 35.700 0.100 2.235
+ATOM 2452 NE ARG 256 41.772 -8.249 36.364 -0.400 1.830
+ATOM 2453 HE ARG 256 42.058 -7.551 37.021 0.300 0.800
+ATOM 2454 CZ ARG 256 40.457 -8.498 36.164 0.500 1.870
+ATOM 2455 NH1 ARG 256 40.045 -9.397 35.268 -0.450 1.830
+ATOM 2456 HH11 ARG 256 40.702 -9.889 34.699 0.350 0.600
+ATOM 2457 HH12 ARG 256 39.067 -9.583 35.161 0.350 0.600
+ATOM 2458 NH2 ARG 256 39.553 -7.837 36.879 -0.450 1.830
+ATOM 2459 HH21 ARG 256 39.843 -7.173 37.568 0.350 0.600
+ATOM 2460 HH22 ARG 256 38.577 -8.005 36.732 0.350 0.600
+ATOM 2461 C ARG 256 43.162 -12.909 37.651 0.600 1.870
+ATOM 2462 O ARG 256 42.141 -13.341 37.133 -0.550 1.550
+ATOM 2463 N PHE 257 43.337 -12.752 38.975 -0.400 1.830
+ATOM 2464 H PHE 257 44.197 -12.400 39.346 0.250 0.800
+ATOM 2465 CA PHE 257 42.180 -12.993 39.834 0.100 2.265
+ATOM 2466 CB PHE 257 42.578 -13.682 41.139 0.000 2.235
+ATOM 2467 CG PHE 257 43.270 -15.001 40.904 0.000 2.040
+ATOM 2468 CD1 PHE 257 44.669 -15.083 41.076 0.000 1.990
+ATOM 2469 CD2 PHE 257 42.507 -16.132 40.542 0.000 1.990
+ATOM 2470 CE1 PHE 257 45.317 -16.321 40.901 0.000 1.990
+ATOM 2471 CE2 PHE 257 43.155 -17.368 40.367 0.000 1.990
+ATOM 2472 CZ PHE 257 44.550 -17.454 40.556 0.000 1.990
+ATOM 2473 C PHE 257 41.457 -11.704 40.174 0.600 1.870
+ATOM 2474 O PHE 257 42.038 -10.773 40.721 -0.550 1.550
+ATOM 2475 N PRO 258 40.141 -11.687 39.840 -0.250 1.830
+ATOM 2476 CD PRO 258 39.391 -12.735 39.156 0.100 2.235
+ATOM 2477 CA PRO 258 39.307 -10.532 40.188 0.100 2.265
+ATOM 2478 CB PRO 258 38.012 -10.819 39.424 0.000 2.235
+ATOM 2479 CG PRO 258 37.933 -12.341 39.347 0.000 2.235
+ATOM 2480 C PRO 258 39.108 -10.391 41.688 0.600 1.870
+ATOM 2481 O PRO 258 39.309 -11.316 42.467 -0.550 1.550
+ATOM 2482 N SER 259 38.725 -9.151 42.044 -0.400 1.830
+ATOM 2483 H SER 259 38.545 -8.475 41.329 0.250 0.800
+ATOM 2484 CA SER 259 38.715 -8.762 43.457 0.100 2.265
+ATOM 2485 CB SER 259 38.536 -7.248 43.576 0.250 2.235
+ATOM 2486 OG SER 259 39.527 -6.588 42.783 -0.650 1.550
+ATOM 2487 HG SER 259 39.516 -5.676 43.041 0.400 0.760
+ATOM 2488 C SER 259 37.736 -9.472 44.380 0.600 1.870
+ATOM 2489 O SER 259 37.944 -9.539 45.585 -0.550 1.550
+ATOM 2490 N HSD 260 36.659 -9.999 43.764 -0.400 1.830
+ATOM 2491 H HSD 260 36.569 -9.953 42.770 0.250 0.800
+ATOM 2492 CA HSD 260 35.644 -10.669 44.581 0.100 2.265
+ATOM 2493 CB HSD 260 34.255 -10.492 43.955 0.000 2.235
+ATOM 2494 CG HSD 260 34.172 -11.164 42.600 0.100 2.040
+ATOM 2495 ND1 HSD 260 34.736 -10.672 41.483 -0.400 1.720
+ATOM 2496 CE1 HSD 260 34.433 -11.539 40.464 0.300 2.100
+ATOM 2497 CD2 HSD 260 33.510 -12.355 42.280 0.100 2.100
+ATOM 2498 NE2 HSD 260 33.681 -12.574 40.952 -0.400 1.720
+ATOM 2499 HE2 HSD 260 33.329 -13.332 40.439 0.300 0.800
+ATOM 2500 C HSD 260 35.910 -12.125 44.946 0.600 1.870
+ATOM 2501 O HSD 260 35.133 -12.759 45.649 -0.550 1.550
+ATOM 2502 N PHE 261 37.054 -12.623 44.439 -0.400 1.830
+ATOM 2503 H PHE 261 37.655 -12.054 43.880 0.250 0.800
+ATOM 2504 CA PHE 261 37.462 -13.978 44.805 0.100 2.265
+ATOM 2505 CB PHE 261 38.467 -14.535 43.783 0.000 2.235
+ATOM 2506 CG PHE 261 37.855 -14.984 42.466 0.000 2.040
+ATOM 2507 CD1 PHE 261 36.501 -14.733 42.140 0.000 1.990
+ATOM 2508 CD2 PHE 261 38.693 -15.678 41.567 0.000 1.990
+ATOM 2509 CE1 PHE 261 35.982 -15.192 40.914 0.000 1.990
+ATOM 2510 CE2 PHE 261 38.177 -16.140 40.340 0.000 1.990
+ATOM 2511 CZ PHE 261 36.823 -15.899 40.029 0.000 1.990
+ATOM 2512 C PHE 261 38.082 -14.036 46.187 0.600 1.870
+ATOM 2513 O PHE 261 38.894 -13.200 46.566 -0.550 1.550
+ATOM 2514 N SER 262 37.672 -15.095 46.915 -0.400 1.830
+ATOM 2515 H SER 262 36.973 -15.709 46.549 0.250 0.800
+ATOM 2516 CA SER 262 38.337 -15.363 48.192 0.100 2.265
+ATOM 2517 CB SER 262 37.542 -16.377 49.023 0.250 2.235
+ATOM 2518 OG SER 262 37.470 -17.625 48.329 -0.650 1.550
+ATOM 2519 HG SER 262 36.773 -17.532 47.691 0.400 0.760
+ATOM 2520 C SER 262 39.765 -15.842 48.001 0.600 1.870
+ATOM 2521 O SER 262 40.171 -16.184 46.898 -0.550 1.550
+ATOM 2522 N SER 263 40.499 -15.860 49.131 -0.400 1.830
+ATOM 2523 H SER 263 40.096 -15.572 50.000 0.250 0.800
+ATOM 2524 CA SER 263 41.866 -16.383 49.078 0.100 2.265
+ATOM 2525 CB SER 263 42.638 -15.965 50.325 0.250 2.235
+ATOM 2526 OG SER 263 42.594 -14.541 50.449 -0.650 1.550
+ATOM 2527 HG SER 263 42.937 -14.184 49.641 0.400 0.760
+ATOM 2528 C SER 263 41.958 -17.885 48.882 0.600 1.870
+ATOM 2529 O SER 263 42.914 -18.410 48.326 -0.550 1.550
+ATOM 2530 N ASP 264 40.881 -18.541 49.350 -0.400 1.830
+ATOM 2531 H ASP 264 40.156 -18.033 49.815 0.250 0.800
+ATOM 2532 CA ASP 264 40.746 -19.990 49.206 0.100 2.265
+ATOM 2533 CB ASP 264 39.610 -20.490 50.107 0.000 2.235
+ATOM 2534 CG ASP 264 39.949 -20.366 51.585 0.140 1.870
+ATOM 2535 OD1 ASP 264 40.386 -19.301 52.023 -0.570 1.660
+ATOM 2536 OD2 ASP 264 39.762 -21.343 52.302 -0.570 1.660
+ATOM 2537 C ASP 264 40.510 -20.412 47.768 0.600 1.870
+ATOM 2538 O ASP 264 41.109 -21.351 47.257 -0.550 1.550
+ATOM 2539 N LEU 265 39.622 -19.623 47.128 -0.400 1.830
+ATOM 2540 H LEU 265 39.165 -18.884 47.624 0.250 0.800
+ATOM 2541 CA LEU 265 39.387 -19.830 45.701 0.100 2.265
+ATOM 2542 CB LEU 265 38.136 -19.067 45.258 0.000 2.235
+ATOM 2543 CG LEU 265 37.678 -19.412 43.838 0.000 2.265
+ATOM 2544 CD1 LEU 265 37.455 -20.913 43.654 0.000 2.165
+ATOM 2545 CD2 LEU 265 36.460 -18.594 43.415 0.000 2.165
+ATOM 2546 C LEU 265 40.583 -19.483 44.829 0.600 1.870
+ATOM 2547 O LEU 265 40.915 -20.197 43.892 -0.550 1.550
+ATOM 2548 N LYS 266 41.240 -18.367 45.214 -0.400 1.830
+ATOM 2549 H LYS 266 40.880 -17.829 45.977 0.250 0.800
+ATOM 2550 CA LYS 266 42.482 -17.970 44.541 0.100 2.265
+ATOM 2551 CB LYS 266 43.089 -16.729 45.200 0.000 2.235
+ATOM 2552 CG LYS 266 42.485 -15.376 44.812 0.000 2.235
+ATOM 2553 CD LYS 266 43.041 -14.263 45.710 0.000 2.235
+ATOM 2554 CE LYS 266 42.594 -12.837 45.358 0.250 2.235
+ATOM 2555 NZ LYS 266 43.280 -12.350 44.149 -0.300 1.650
+ATOM 2556 HZ1 LYS 266 42.965 -12.911 43.335 0.350 0.600
+ATOM 2557 HZ2 LYS 266 44.310 -12.446 44.261 0.350 0.600
+ATOM 2558 HZ3 LYS 266 43.047 -11.348 43.984 0.350 0.600
+ATOM 2559 C LYS 266 43.533 -19.064 44.510 0.600 1.870
+ATOM 2560 O LYS 266 44.147 -19.326 43.485 -0.550 1.550
+ATOM 2561 N ASP 267 43.691 -19.697 45.692 -0.400 1.830
+ATOM 2562 H ASP 267 43.109 -19.465 46.473 0.250 0.800
+ATOM 2563 CA ASP 267 44.711 -20.735 45.829 0.100 2.265
+ATOM 2564 CB ASP 267 44.931 -21.035 47.315 0.000 2.235
+ATOM 2565 CG ASP 267 46.291 -21.671 47.519 0.140 1.870
+ATOM 2566 OD1 ASP 267 47.291 -20.962 47.408 -0.570 1.660
+ATOM 2567 OD2 ASP 267 46.343 -22.869 47.785 -0.570 1.660
+ATOM 2568 C ASP 267 44.441 -22.000 45.032 0.600 1.870
+ATOM 2569 O ASP 267 45.332 -22.587 44.430 -0.550 1.550
+ATOM 2570 N LEU 268 43.144 -22.364 45.031 -0.400 1.830
+ATOM 2571 H LEU 268 42.488 -21.822 45.557 0.250 0.800
+ATOM 2572 CA LEU 268 42.704 -23.518 44.247 0.100 2.265
+ATOM 2573 CB LEU 268 41.232 -23.804 44.552 0.000 2.235
+ATOM 2574 CG LEU 268 40.706 -25.106 43.946 0.000 2.265
+ATOM 2575 CD1 LEU 268 41.470 -26.333 44.449 0.000 2.165
+ATOM 2576 CD2 LEU 268 39.199 -25.235 44.149 0.000 2.165
+ATOM 2577 C LEU 268 42.936 -23.371 42.752 0.600 1.870
+ATOM 2578 O LEU 268 43.316 -24.311 42.065 -0.550 1.550
+ATOM 2579 N LEU 269 42.708 -22.125 42.292 -0.400 1.830
+ATOM 2580 H LEU 269 42.417 -21.408 42.927 0.250 0.800
+ATOM 2581 CA LEU 269 42.926 -21.844 40.874 0.100 2.265
+ATOM 2582 CB LEU 269 42.067 -20.661 40.428 0.000 2.235
+ATOM 2583 CG LEU 269 40.566 -20.839 40.685 0.000 2.265
+ATOM 2584 CD1 LEU 269 39.785 -19.578 40.318 0.000 2.165
+ATOM 2585 CD2 LEU 269 39.989 -22.081 40.005 0.000 2.165
+ATOM 2586 C LEU 269 44.379 -21.649 40.464 0.600 1.870
+ATOM 2587 O LEU 269 44.716 -21.730 39.291 -0.550 1.550
+ATOM 2588 N ARG 270 45.236 -21.429 41.484 -0.400 1.830
+ATOM 2589 H ARG 270 44.889 -21.332 42.418 0.250 0.800
+ATOM 2590 CA ARG 270 46.681 -21.476 41.227 0.100 2.265
+ATOM 2591 CB ARG 270 47.458 -20.934 42.428 0.000 2.235
+ATOM 2592 CG ARG 270 47.198 -19.456 42.711 0.000 2.235
+ATOM 2593 CD ARG 270 47.850 -18.991 44.015 0.100 2.235
+ATOM 2594 NE ARG 270 47.526 -17.592 44.280 -0.400 1.830
+ATOM 2595 HE ARG 270 47.671 -16.908 43.560 0.300 0.800
+ATOM 2596 CZ ARG 270 47.057 -17.199 45.485 0.500 1.870
+ATOM 2597 NH1 ARG 270 46.859 -18.065 46.478 -0.450 1.830
+ATOM 2598 HH11 ARG 270 47.065 -19.040 46.357 0.350 0.600
+ATOM 2599 HH12 ARG 270 46.501 -17.758 47.359 0.350 0.600
+ATOM 2600 NH2 ARG 270 46.791 -15.910 45.682 -0.450 1.830
+ATOM 2601 HH21 ARG 270 46.942 -15.249 44.945 0.350 0.600
+ATOM 2602 HH22 ARG 270 46.443 -15.598 46.565 0.350 0.600
+ATOM 2603 C ARG 270 47.168 -22.882 40.918 0.600 1.870
+ATOM 2604 O ARG 270 47.997 -23.113 40.047 -0.550 1.550
+ATOM 2605 N ASN 271 46.582 -23.813 41.694 -0.400 1.830
+ATOM 2606 H ASN 271 45.893 -23.528 42.363 0.250 0.800
+ATOM 2607 CA ASN 271 46.965 -25.220 41.567 0.100 2.265
+ATOM 2608 CB ASN 271 46.691 -25.950 42.879 0.000 2.235
+ATOM 2609 CG ASN 271 47.563 -25.411 43.998 0.550 1.870
+ATOM 2610 OD1 ASN 271 47.085 -24.890 44.997 -0.550 1.550
+ATOM 2611 ND2 ASN 271 48.880 -25.574 43.779 -0.600 1.830
+ATOM 2612 HD21 ASN 271 49.551 -25.258 44.450 0.300 0.800
+ATOM 2613 HD22 ASN 271 49.203 -26.012 42.941 0.300 0.800
+ATOM 2614 C ASN 271 46.321 -25.969 40.412 0.600 1.870
+ATOM 2615 O ASN 271 46.890 -26.904 39.860 -0.550 1.550
+ATOM 2616 N LEU 272 45.101 -25.508 40.072 -0.400 1.830
+ATOM 2617 H LEU 272 44.714 -24.715 40.543 0.250 0.800
+ATOM 2618 CA LEU 272 44.420 -26.133 38.939 0.100 2.265
+ATOM 2619 CB LEU 272 42.903 -26.099 39.119 0.000 2.235
+ATOM 2620 CG LEU 272 42.377 -27.066 40.180 0.000 2.265
+ATOM 2621 CD1 LEU 272 40.859 -26.952 40.323 0.000 2.165
+ATOM 2622 CD2 LEU 272 42.800 -28.510 39.905 0.000 2.165
+ATOM 2623 C LEU 272 44.822 -25.544 37.604 0.600 1.870
+ATOM 2624 O LEU 272 45.052 -26.258 36.634 -0.550 1.550
+ATOM 2625 N LEU 273 44.958 -24.198 37.616 -0.400 1.830
+ATOM 2626 H LEU 273 44.748 -23.671 38.440 0.250 0.800
+ATOM 2627 CA LEU 273 45.617 -23.580 36.463 0.100 2.265
+ATOM 2628 CB LEU 273 45.040 -22.207 36.078 0.000 2.235
+ATOM 2629 CG LEU 273 43.586 -22.160 35.586 0.000 2.265
+ATOM 2630 CD1 LEU 273 43.224 -23.351 34.695 0.000 2.165
+ATOM 2631 CD2 LEU 273 42.588 -21.923 36.720 0.000 2.165
+ATOM 2632 C LEU 273 47.122 -23.473 36.630 0.600 1.870
+ATOM 2633 O LEU 273 47.726 -22.420 36.463 -0.550 1.550
+ATOM 2634 N GLN 274 47.699 -24.645 36.953 -0.400 1.830
+ATOM 2635 H GLN 274 47.135 -25.462 37.079 0.250 0.800
+ATOM 2636 CA GLN 274 49.154 -24.722 36.956 0.100 2.265
+ATOM 2637 CB GLN 274 49.606 -25.611 38.116 0.000 2.235
+ATOM 2638 CG GLN 274 51.117 -25.852 38.190 0.000 2.235
+ATOM 2639 CD GLN 274 51.860 -24.553 38.396 0.550 1.870
+ATOM 2640 OE1 GLN 274 52.383 -23.949 37.467 -0.550 1.550
+ATOM 2641 NE2 GLN 274 51.891 -24.164 39.680 -0.600 1.830
+ATOM 2642 HE21 GLN 274 51.418 -24.704 40.377 0.300 0.800
+ATOM 2643 HE22 GLN 274 52.377 -23.335 39.955 0.300 0.800
+ATOM 2644 C GLN 274 49.651 -25.253 35.628 0.600 1.870
+ATOM 2645 O GLN 274 49.243 -26.317 35.190 -0.550 1.550
+ATOM 2646 N VAL 275 50.544 -24.463 35.002 -0.400 1.830
+ATOM 2647 H VAL 275 50.861 -23.629 35.454 0.250 0.800
+ATOM 2648 CA VAL 275 51.047 -24.841 33.676 0.100 2.265
+ATOM 2649 CB VAL 275 51.877 -23.683 33.090 0.000 2.265
+ATOM 2650 CG1 VAL 275 52.448 -23.983 31.699 0.000 2.165
+ATOM 2651 CG2 VAL 275 51.041 -22.400 33.059 0.000 2.165
+ATOM 2652 C VAL 275 51.812 -26.163 33.657 0.600 1.870
+ATOM 2653 O VAL 275 51.653 -26.992 32.768 -0.550 1.550
+ATOM 2654 N ASP 276 52.625 -26.324 34.718 -0.400 1.830
+ATOM 2655 H ASP 276 52.694 -25.603 35.409 0.250 0.800
+ATOM 2656 CA ASP 276 53.338 -27.586 34.901 0.100 2.265
+ATOM 2657 CB ASP 276 54.538 -27.322 35.819 0.000 2.235
+ATOM 2658 CG ASP 276 55.626 -28.368 35.658 0.140 1.870
+ATOM 2659 OD1 ASP 276 55.327 -29.553 35.749 -0.570 1.660
+ATOM 2660 OD2 ASP 276 56.776 -27.988 35.450 -0.570 1.660
+ATOM 2661 C ASP 276 52.439 -28.692 35.442 0.600 1.870
+ATOM 2662 O ASP 276 51.772 -28.539 36.458 -0.550 1.550
+ATOM 2663 N LEU 277 52.452 -29.823 34.703 -0.400 1.830
+ATOM 2664 H LEU 277 53.064 -29.898 33.915 0.250 0.800
+ATOM 2665 CA LEU 277 51.584 -30.923 35.130 0.100 2.265
+ATOM 2666 CB LEU 277 51.151 -31.812 33.946 0.000 2.235
+ATOM 2667 CG LEU 277 52.216 -32.515 33.086 0.000 2.265
+ATOM 2668 CD1 LEU 277 52.928 -33.676 33.784 0.000 2.165
+ATOM 2669 CD2 LEU 277 51.597 -33.024 31.785 0.000 2.165
+ATOM 2670 C LEU 277 52.047 -31.725 36.338 0.600 1.870
+ATOM 2671 O LEU 277 51.244 -32.295 37.065 -0.550 1.550
+ATOM 2672 N THR 278 53.382 -31.708 36.550 -0.400 1.830
+ATOM 2673 H THR 278 53.996 -31.237 35.917 0.250 0.800
+ATOM 2674 CA THR 278 53.895 -32.308 37.784 0.100 2.265
+ATOM 2675 CB THR 278 55.357 -32.748 37.646 0.250 2.265
+ATOM 2676 OG1 THR 278 56.205 -31.646 37.307 -0.650 1.550
+ATOM 2677 HG1 THR 278 55.811 -30.863 37.670 0.400 0.760
+ATOM 2678 CG2 THR 278 55.522 -33.876 36.628 0.000 2.165
+ATOM 2679 C THR 278 53.730 -31.459 39.033 0.600 1.870
+ATOM 2680 O THR 278 54.024 -31.903 40.135 -0.550 1.550
+ATOM 2681 N LYS 279 53.238 -30.220 38.818 -0.400 1.830
+ATOM 2682 H LYS 279 53.082 -29.876 37.893 0.250 0.800
+ATOM 2683 CA LYS 279 52.844 -29.425 39.981 0.100 2.265
+ATOM 2684 CB LYS 279 53.706 -28.162 40.126 0.000 2.235
+ATOM 2685 CG LYS 279 54.953 -28.315 41.011 0.000 2.235
+ATOM 2686 CD LYS 279 56.104 -29.127 40.403 0.000 2.235
+ATOM 2687 CE LYS 279 56.743 -28.474 39.173 0.250 2.235
+ATOM 2688 NZ LYS 279 57.401 -27.208 39.535 -0.300 1.650
+ATOM 2689 HZ1 LYS 279 58.196 -27.398 40.178 0.350 0.600
+ATOM 2690 HZ2 LYS 279 56.727 -26.568 40.000 0.350 0.600
+ATOM 2691 HZ3 LYS 279 57.753 -26.758 38.665 0.350 0.600
+ATOM 2692 C LYS 279 51.365 -29.064 39.992 0.600 1.870
+ATOM 2693 O LYS 279 50.951 -28.060 40.562 -0.550 1.550
+ATOM 2694 N ARG 280 50.584 -29.936 39.327 -0.400 1.830
+ATOM 2695 H ARG 280 50.983 -30.765 38.935 0.250 0.800
+ATOM 2696 CA ARG 280 49.146 -29.678 39.241 0.100 2.265
+ATOM 2697 CB ARG 280 48.694 -29.880 37.788 0.000 2.235
+ATOM 2698 CG ARG 280 47.249 -29.488 37.457 0.000 2.235
+ATOM 2699 CD ARG 280 46.919 -29.675 35.974 0.100 2.235
+ATOM 2700 NE ARG 280 47.733 -28.778 35.154 -0.400 1.830
+ATOM 2701 HE ARG 280 48.077 -27.931 35.555 0.300 0.800
+ATOM 2702 CZ ARG 280 47.995 -29.015 33.852 0.500 1.870
+ATOM 2703 NH1 ARG 280 47.519 -30.087 33.224 -0.450 1.830
+ATOM 2704 HH11 ARG 280 46.926 -30.738 33.696 0.350 0.600
+ATOM 2705 HH12 ARG 280 47.763 -30.244 32.264 0.350 0.600
+ATOM 2706 NH2 ARG 280 48.757 -28.156 33.182 -0.450 1.830
+ATOM 2707 HH21 ARG 280 49.139 -27.358 33.650 0.350 0.600
+ATOM 2708 HH22 ARG 280 48.957 -28.304 32.211 0.350 0.600
+ATOM 2709 C ARG 280 48.357 -30.558 40.189 0.600 1.870
+ATOM 2710 O ARG 280 48.598 -31.754 40.292 -0.550 1.550
+ATOM 2711 N PHE 281 47.380 -29.914 40.860 -0.400 1.830
+ATOM 2712 H PHE 281 47.252 -28.931 40.725 0.250 0.800
+ATOM 2713 CA PHE 281 46.442 -30.702 41.667 0.100 2.265
+ATOM 2714 CB PHE 281 45.484 -29.793 42.444 0.000 2.235
+ATOM 2715 CG PHE 281 46.015 -29.314 43.784 0.000 2.040
+ATOM 2716 CD1 PHE 281 47.397 -29.320 44.086 0.000 1.990
+ATOM 2717 CD2 PHE 281 45.074 -28.839 44.723 0.000 1.990
+ATOM 2718 CE1 PHE 281 47.841 -28.837 45.333 0.000 1.990
+ATOM 2719 CE2 PHE 281 45.514 -28.353 45.969 0.000 1.990
+ATOM 2720 CZ PHE 281 46.894 -28.353 46.260 0.000 1.990
+ATOM 2721 C PHE 281 45.633 -31.667 40.820 0.600 1.870
+ATOM 2722 O PHE 281 45.214 -31.357 39.711 -0.550 1.550
+ATOM 2723 N GLY 282 45.483 -32.877 41.385 -0.400 1.830
+ATOM 2724 H GLY 282 45.814 -33.075 42.308 0.250 0.800
+ATOM 2725 CA GLY 282 44.923 -33.928 40.541 0.100 2.235
+ATOM 2726 C GLY 282 45.983 -34.831 39.940 0.600 1.870
+ATOM 2727 O GLY 282 45.846 -36.048 39.907 -0.550 1.550
+ATOM 2728 N ASN 283 47.064 -34.166 39.479 -0.400 1.830
+ATOM 2729 H ASN 283 47.104 -33.166 39.531 0.250 0.800
+ATOM 2730 CA ASN 283 48.208 -34.930 38.980 0.100 2.265
+ATOM 2731 CB ASN 283 48.642 -34.370 37.619 0.000 2.235
+ATOM 2732 CG ASN 283 49.479 -35.367 36.829 0.550 1.870
+ATOM 2733 OD1 ASN 283 50.537 -35.050 36.299 -0.550 1.550
+ATOM 2734 ND2 ASN 283 48.937 -36.597 36.759 -0.600 1.830
+ATOM 2735 HD21 ASN 283 49.395 -37.310 36.231 0.300 0.800
+ATOM 2736 HD22 ASN 283 48.080 -36.822 37.221 0.300 0.800
+ATOM 2737 C ASN 283 49.381 -35.040 39.950 0.600 1.870
+ATOM 2738 O ASN 283 50.475 -35.460 39.591 -0.550 1.550
+ATOM 2739 N LEU 284 49.104 -34.657 41.212 -0.400 1.830
+ATOM 2740 H LEU 284 48.195 -34.331 41.466 0.250 0.800
+ATOM 2741 CA LEU 284 50.122 -34.892 42.234 0.100 2.265
+ATOM 2742 CB LEU 284 50.000 -33.858 43.355 0.000 2.235
+ATOM 2743 CG LEU 284 50.427 -32.450 42.937 0.000 2.265
+ATOM 2744 CD1 LEU 284 50.212 -31.438 44.058 0.000 2.165
+ATOM 2745 CD2 LEU 284 51.867 -32.414 42.431 0.000 2.165
+ATOM 2746 C LEU 284 50.064 -36.311 42.773 0.600 1.870
+ATOM 2747 O LEU 284 49.301 -37.145 42.303 -0.550 1.550
+ATOM 2748 N LYS 285 50.918 -36.550 43.788 -0.400 1.830
+ATOM 2749 H LYS 285 51.497 -35.820 44.152 0.250 0.800
+ATOM 2750 CA LYS 285 50.977 -37.905 44.338 0.100 2.265
+ATOM 2751 CB LYS 285 52.341 -38.119 45.011 0.000 2.235
+ATOM 2752 CG LYS 285 52.679 -39.584 45.323 0.000 2.235
+ATOM 2753 CD LYS 285 54.136 -39.781 45.761 0.000 2.235
+ATOM 2754 CE LYS 285 55.133 -39.494 44.631 0.250 2.235
+ATOM 2755 NZ LYS 285 56.506 -39.628 45.137 -0.300 1.650
+ATOM 2756 HZ1 LYS 285 56.652 -40.590 45.504 0.350 0.600
+ATOM 2757 HZ2 LYS 285 56.650 -38.939 45.903 0.350 0.600
+ATOM 2758 HZ3 LYS 285 57.188 -39.444 44.374 0.350 0.600
+ATOM 2759 C LYS 285 49.795 -38.281 45.226 0.600 1.870
+ATOM 2760 O LYS 285 49.438 -39.446 45.352 -0.550 1.550
+ATOM 2761 N ASN 286 49.167 -37.231 45.794 -0.400 1.830
+ATOM 2762 H ASN 286 49.515 -36.299 45.685 0.250 0.800
+ATOM 2763 CA ASN 286 47.880 -37.480 46.446 0.100 2.265
+ATOM 2764 CB ASN 286 47.803 -36.692 47.763 0.000 2.235
+ATOM 2765 CG ASN 286 46.769 -37.263 48.723 0.550 1.870
+ATOM 2766 OD1 ASN 286 46.042 -36.536 49.387 -0.550 1.550
+ATOM 2767 ND2 ASN 286 46.736 -38.609 48.779 -0.600 1.830
+ATOM 2768 HD21 ASN 286 47.364 -39.177 48.247 0.300 0.800
+ATOM 2769 HD22 ASN 286 46.066 -39.064 49.366 0.300 0.800
+ATOM 2770 C ASN 286 46.668 -37.264 45.540 0.600 1.870
+ATOM 2771 O ASN 286 45.544 -37.622 45.872 -0.550 1.550
+ATOM 2772 N GLY 287 46.972 -36.694 44.354 -0.400 1.830
+ATOM 2773 H GLY 287 47.892 -36.338 44.194 0.250 0.800
+ATOM 2774 CA GLY 287 46.000 -36.649 43.264 0.100 2.235
+ATOM 2775 C GLY 287 44.747 -35.841 43.518 0.600 1.870
+ATOM 2776 O GLY 287 44.769 -34.650 43.807 -0.550 1.550
+ATOM 2777 N VAL 288 43.638 -36.590 43.378 -0.400 1.830
+ATOM 2778 H VAL 288 43.745 -37.561 43.167 0.250 0.800
+ATOM 2779 CA VAL 288 42.305 -36.012 43.550 0.100 2.265
+ATOM 2780 CB VAL 288 41.253 -37.023 43.047 0.000 2.265
+ATOM 2781 CG1 VAL 288 41.246 -38.327 43.855 0.000 2.165
+ATOM 2782 CG2 VAL 288 39.863 -36.391 42.914 0.000 2.165
+ATOM 2783 C VAL 288 42.018 -35.521 44.967 0.600 1.870
+ATOM 2784 O VAL 288 41.257 -34.586 45.186 -0.550 1.550
+ATOM 2785 N ASN 289 42.706 -36.185 45.923 -0.400 1.830
+ATOM 2786 H ASN 289 43.342 -36.914 45.671 0.250 0.800
+ATOM 2787 CA ASN 289 42.556 -35.806 47.327 0.100 2.265
+ATOM 2788 CB ASN 289 43.057 -36.905 48.274 0.000 2.235
+ATOM 2789 CG ASN 289 42.488 -38.268 47.925 0.550 1.870
+ATOM 2790 OD1 ASN 289 41.316 -38.565 48.121 -0.550 1.550
+ATOM 2791 ND2 ASN 289 43.403 -39.100 47.399 -0.600 1.830
+ATOM 2792 HD21 ASN 289 43.152 -40.033 47.141 0.300 0.800
+ATOM 2793 HD22 ASN 289 44.346 -38.797 47.255 0.300 0.800
+ATOM 2794 C ASN 289 43.181 -34.475 47.709 0.600 1.870
+ATOM 2795 O ASN 289 42.818 -33.894 48.721 -0.550 1.550
+ATOM 2796 N ASP 290 44.101 -33.984 46.847 -0.400 1.830
+ATOM 2797 H ASP 290 44.400 -34.518 46.055 0.250 0.800
+ATOM 2798 CA ASP 290 44.594 -32.613 47.046 0.100 2.265
+ATOM 2799 CB ASP 290 45.792 -32.299 46.137 0.000 2.235
+ATOM 2800 CG ASP 290 46.993 -33.181 46.425 0.140 1.870
+ATOM 2801 OD1 ASP 290 47.599 -33.035 47.486 -0.570 1.660
+ATOM 2802 OD2 ASP 290 47.328 -34.000 45.575 -0.570 1.660
+ATOM 2803 C ASP 290 43.527 -31.545 46.832 0.600 1.870
+ATOM 2804 O ASP 290 43.560 -30.463 47.406 -0.550 1.550
+ATOM 2805 N ILE 291 42.561 -31.924 45.972 -0.400 1.830
+ATOM 2806 H ILE 291 42.584 -32.846 45.587 0.250 0.800
+ATOM 2807 CA ILE 291 41.426 -31.040 45.703 0.100 2.265
+ATOM 2808 CB ILE 291 40.868 -31.323 44.300 0.000 2.265
+ATOM 2809 CG2 ILE 291 39.824 -30.266 43.913 0.000 2.165
+ATOM 2810 CG1 ILE 291 41.995 -31.383 43.264 0.000 2.235
+ATOM 2811 CD1 ILE 291 41.514 -31.894 41.907 0.000 2.165
+ATOM 2812 C ILE 291 40.337 -31.176 46.756 0.600 1.870
+ATOM 2813 O ILE 291 39.732 -30.208 47.202 -0.550 1.550
+ATOM 2814 N LYS 292 40.134 -32.449 47.150 -0.400 1.830
+ATOM 2815 H LYS 292 40.708 -33.185 46.788 0.250 0.800
+ATOM 2816 CA LYS 292 39.095 -32.735 48.140 0.100 2.265
+ATOM 2817 CB LYS 292 38.735 -34.224 48.095 0.000 2.235
+ATOM 2818 CG LYS 292 38.387 -34.656 46.666 0.000 2.235
+ATOM 2819 CD LYS 292 38.102 -36.148 46.487 0.000 2.235
+ATOM 2820 CE LYS 292 36.788 -36.596 47.125 0.250 2.235
+ATOM 2821 NZ LYS 292 36.572 -38.021 46.830 -0.300 1.650
+ATOM 2822 HZ1 LYS 292 37.342 -38.578 47.249 0.350 0.600
+ATOM 2823 HZ2 LYS 292 36.583 -38.182 45.800 0.350 0.600
+ATOM 2824 HZ3 LYS 292 35.663 -38.344 47.215 0.350 0.600
+ATOM 2825 C LYS 292 39.421 -32.279 49.552 0.600 1.870
+ATOM 2826 O LYS 292 38.538 -31.988 50.350 -0.550 1.550
+ATOM 2827 N ASN 293 40.742 -32.208 49.811 -0.400 1.830
+ATOM 2828 H ASN 293 41.411 -32.431 49.101 0.250 0.800
+ATOM 2829 CA ASN 293 41.177 -31.732 51.124 0.100 2.265
+ATOM 2830 CB ASN 293 42.403 -32.502 51.624 0.000 2.235
+ATOM 2831 CG ASN 293 42.118 -33.989 51.729 0.550 1.870
+ATOM 2832 OD1 ASN 293 41.015 -34.432 52.034 -0.550 1.550
+ATOM 2833 ND2 ASN 293 43.196 -34.745 51.461 -0.600 1.830
+ATOM 2834 HD21 ASN 293 44.066 -34.323 51.203 0.300 0.800
+ATOM 2835 HD22 ASN 293 43.146 -35.742 51.503 0.300 0.800
+ATOM 2836 C ASN 293 41.453 -30.238 51.183 0.600 1.870
+ATOM 2837 O ASN 293 41.784 -29.692 52.228 -0.550 1.550
+ATOM 2838 N HSD 294 41.291 -29.594 50.006 -0.400 1.830
+ATOM 2839 H HSD 294 41.022 -30.089 49.180 0.250 0.800
+ATOM 2840 CA HSD 294 41.507 -28.148 49.946 0.100 2.265
+ATOM 2841 CB HSD 294 41.494 -27.677 48.481 0.000 2.235
+ATOM 2842 CG HSD 294 42.170 -26.332 48.339 0.100 2.040
+ATOM 2843 ND1 HSD 294 41.513 -25.160 48.377 -0.400 1.720
+ATOM 2844 CE1 HSD 294 42.447 -24.166 48.237 0.300 2.100
+ATOM 2845 CD2 HSD 294 43.536 -26.078 48.169 0.100 2.100
+ATOM 2846 NE2 HSD 294 43.690 -24.731 48.108 -0.400 1.720
+ATOM 2847 HE2 HSD 294 44.536 -24.245 48.016 0.300 0.800
+ATOM 2848 C HSD 294 40.519 -27.374 50.807 0.600 1.870
+ATOM 2849 O HSD 294 39.391 -27.793 51.042 -0.550 1.550
+ATOM 2850 N LYS 295 41.025 -26.223 51.283 -0.400 1.830
+ATOM 2851 H LYS 295 41.934 -25.928 50.993 0.250 0.800
+ATOM 2852 CA LYS 295 40.245 -25.397 52.201 0.100 2.265
+ATOM 2853 CB LYS 295 41.122 -24.285 52.764 0.000 2.235
+ATOM 2854 CG LYS 295 42.286 -24.768 53.628 0.000 2.235
+ATOM 2855 CD LYS 295 43.085 -23.578 54.158 0.000 2.235
+ATOM 2856 CE LYS 295 42.205 -22.634 54.981 0.250 2.235
+ATOM 2857 NZ LYS 295 43.000 -21.470 55.386 -0.300 1.650
+ATOM 2858 HZ1 LYS 295 43.301 -20.946 54.540 0.350 0.600
+ATOM 2859 HZ2 LYS 295 43.832 -21.796 55.917 0.350 0.600
+ATOM 2860 HZ3 LYS 295 42.421 -20.852 55.988 0.350 0.600
+ATOM 2861 C LYS 295 38.969 -24.810 51.622 0.600 1.870
+ATOM 2862 O LYS 295 38.000 -24.557 52.325 -0.550 1.550
+ATOM 2863 N TRP 296 39.001 -24.636 50.284 -0.400 1.830
+ATOM 2864 H TRP 296 39.833 -24.821 49.762 0.250 0.800
+ATOM 2865 CA TRP 296 37.776 -24.211 49.610 0.100 2.265
+ATOM 2866 CB TRP 296 38.074 -23.841 48.156 0.000 2.235
+ATOM 2867 CG TRP 296 36.966 -22.960 47.629 -0.030 2.040
+ATOM 2868 CD2 TRP 296 36.106 -23.195 46.497 0.100 2.040
+ATOM 2869 CE2 TRP 296 35.228 -22.065 46.389 -0.040 2.040
+ATOM 2870 CE3 TRP 296 36.008 -24.256 45.573 -0.030 1.990
+ATOM 2871 CD1 TRP 296 36.571 -21.715 48.139 0.060 2.100
+ATOM 2872 NE1 TRP 296 35.552 -21.185 47.416 -0.360 1.720
+ATOM 2873 HE1 TRP 296 35.136 -20.312 47.574 0.300 0.800
+ATOM 2874 CZ2 TRP 296 34.270 -22.013 45.353 0.000 1.990
+ATOM 2875 CZ3 TRP 296 35.047 -24.194 44.541 0.000 1.990
+ATOM 2876 CH2 TRP 296 34.184 -23.079 44.431 0.000 1.990
+ATOM 2877 C TRP 296 36.637 -25.215 49.704 0.600 1.870
+ATOM 2878 O TRP 296 35.476 -24.853 49.846 -0.550 1.550
+ATOM 2879 N PHE 297 37.037 -26.502 49.656 -0.400 1.830
+ATOM 2880 H PHE 297 38.012 -26.728 49.598 0.250 0.800
+ATOM 2881 CA PHE 297 36.027 -27.548 49.805 0.100 2.265
+ATOM 2882 CB PHE 297 36.344 -28.735 48.892 0.000 2.235
+ATOM 2883 CG PHE 297 36.105 -28.398 47.437 0.000 2.040
+ATOM 2884 CD1 PHE 297 34.783 -28.370 46.940 0.000 1.990
+ATOM 2885 CD2 PHE 297 37.208 -28.147 46.591 0.000 1.990
+ATOM 2886 CE1 PHE 297 34.560 -28.110 45.574 0.000 1.990
+ATOM 2887 CE2 PHE 297 36.985 -27.887 45.224 0.000 1.990
+ATOM 2888 CZ PHE 297 35.664 -27.880 44.727 0.000 1.990
+ATOM 2889 C PHE 297 35.807 -28.036 51.229 0.600 1.870
+ATOM 2890 O PHE 297 35.276 -29.116 51.450 -0.550 1.550
+ATOM 2891 N ALA 298 36.220 -27.182 52.194 -0.400 1.830
+ATOM 2892 H ALA 298 36.666 -26.317 51.957 0.250 0.800
+ATOM 2893 CA ALA 298 36.010 -27.545 53.599 0.100 2.265
+ATOM 2894 CB ALA 298 36.734 -26.563 54.519 0.000 2.165
+ATOM 2895 C ALA 298 34.561 -27.644 54.053 0.600 1.870
+ATOM 2896 O ALA 298 34.242 -28.315 55.026 -0.550 1.550
+ATOM 2897 N THR 299 33.683 -26.963 53.289 -0.400 1.830
+ATOM 2898 H THR 299 34.001 -26.431 52.506 0.250 0.800
+ATOM 2899 CA THR 299 32.256 -27.051 53.608 0.100 2.265
+ATOM 2900 CB THR 299 31.587 -25.688 53.417 0.250 2.265
+ATOM 2901 OG1 THR 299 31.603 -25.312 52.032 -0.650 1.550
+ATOM 2902 HG1 THR 299 31.112 -25.979 51.569 0.400 0.760
+ATOM 2903 CG2 THR 299 32.241 -24.596 54.267 0.000 2.165
+ATOM 2904 C THR 299 31.491 -28.109 52.822 0.600 1.870
+ATOM 2905 O THR 299 30.272 -28.056 52.712 -0.550 1.550
+ATOM 2906 N THR 300 32.264 -29.044 52.239 -0.400 1.830
+ATOM 2907 H THR 300 33.239 -29.118 52.440 0.250 0.800
+ATOM 2908 CA THR 300 31.635 -29.940 51.276 0.100 2.265
+ATOM 2909 CB THR 300 32.405 -29.886 49.946 0.250 2.265
+ATOM 2910 OG1 THR 300 32.523 -28.527 49.508 -0.650 1.550
+ATOM 2911 HG1 THR 300 33.038 -28.071 50.162 0.400 0.760
+ATOM 2912 CG2 THR 300 31.766 -30.750 48.855 0.000 2.165
+ATOM 2913 C THR 300 31.515 -31.365 51.774 0.600 1.870
+ATOM 2914 O THR 300 32.502 -32.065 51.960 -0.550 1.550
+ATOM 2915 N ASP 301 30.241 -31.774 51.943 -0.400 1.830
+ATOM 2916 H ASP 301 29.473 -31.145 51.825 0.250 0.800
+ATOM 2917 CA ASP 301 30.021 -33.207 52.118 0.100 2.265
+ATOM 2918 CB ASP 301 28.796 -33.474 53.014 0.000 2.235
+ATOM 2919 CG ASP 301 28.641 -34.938 53.440 0.140 1.870
+ATOM 2920 OD1 ASP 301 29.394 -35.797 52.985 -0.570 1.660
+ATOM 2921 OD2 ASP 301 27.744 -35.213 54.236 -0.570 1.660
+ATOM 2922 C ASP 301 29.927 -33.908 50.778 0.600 1.870
+ATOM 2923 O ASP 301 28.931 -33.856 50.066 -0.550 1.550
+ATOM 2924 N TRP 302 31.052 -34.584 50.493 -0.400 1.830
+ATOM 2925 H TRP 302 31.798 -34.548 51.158 0.250 0.800
+ATOM 2926 CA TRP 302 31.190 -35.353 49.256 0.100 2.265
+ATOM 2927 CB TRP 302 32.631 -35.858 49.110 0.000 2.235
+ATOM 2928 CG TRP 302 33.602 -34.699 49.115 -0.030 2.040
+ATOM 2929 CD2 TRP 302 34.025 -33.893 47.997 0.100 2.040
+ATOM 2930 CE2 TRP 302 34.943 -32.912 48.501 -0.040 2.040
+ATOM 2931 CE3 TRP 302 33.706 -33.925 46.625 -0.030 1.990
+ATOM 2932 CD1 TRP 302 34.285 -34.168 50.222 0.060 2.100
+ATOM 2933 NE1 TRP 302 35.072 -33.120 49.867 -0.360 1.720
+ATOM 2934 HE1 TRP 302 35.638 -32.599 50.474 0.300 0.800
+ATOM 2935 CZ2 TRP 302 35.526 -31.981 47.617 0.000 1.990
+ATOM 2936 CZ3 TRP 302 34.297 -32.988 45.753 0.000 1.990
+ATOM 2937 CH2 TRP 302 35.201 -32.020 46.243 0.000 1.990
+ATOM 2938 C TRP 302 30.217 -36.512 49.142 0.600 1.870
+ATOM 2939 O TRP 302 29.733 -36.844 48.067 -0.550 1.550
+ATOM 2940 N ILE 303 29.942 -37.103 50.322 -0.400 1.830
+ATOM 2941 H ILE 303 30.319 -36.724 51.170 0.250 0.800
+ATOM 2942 CA ILE 303 29.029 -38.246 50.360 0.100 2.265
+ATOM 2943 CB ILE 303 29.253 -39.048 51.656 0.000 2.265
+ATOM 2944 CG2 ILE 303 28.438 -40.347 51.653 0.000 2.165
+ATOM 2945 CG1 ILE 303 30.742 -39.358 51.869 0.000 2.235
+ATOM 2946 CD1 ILE 303 31.366 -40.238 50.779 0.000 2.165
+ATOM 2947 C ILE 303 27.567 -37.844 50.190 0.600 1.870
+ATOM 2948 O ILE 303 26.759 -38.556 49.603 -0.550 1.550
+ATOM 2949 N ALA 304 27.276 -36.638 50.718 -0.400 1.830
+ATOM 2950 H ALA 304 27.983 -36.101 51.182 0.250 0.800
+ATOM 2951 CA ALA 304 25.915 -36.127 50.575 0.100 2.265
+ATOM 2952 CB ALA 304 25.691 -34.914 51.474 0.000 2.165
+ATOM 2953 C ALA 304 25.530 -35.764 49.155 0.600 1.870
+ATOM 2954 O ALA 304 24.461 -36.121 48.679 -0.550 1.550
+ATOM 2955 N ILE 305 26.475 -35.071 48.484 -0.400 1.830
+ATOM 2956 H ILE 305 27.326 -34.829 48.951 0.250 0.800
+ATOM 2957 CA ILE 305 26.242 -34.714 47.081 0.100 2.265
+ATOM 2958 CB ILE 305 27.327 -33.747 46.576 0.000 2.265
+ATOM 2959 CG2 ILE 305 27.102 -33.412 45.098 0.000 2.165
+ATOM 2960 CG1 ILE 305 27.295 -32.463 47.412 0.000 2.235
+ATOM 2961 CD1 ILE 305 28.209 -31.352 46.890 0.000 2.165
+ATOM 2962 C ILE 305 26.075 -35.916 46.160 0.600 1.870
+ATOM 2963 O ILE 305 25.177 -35.957 45.326 -0.550 1.550
+ATOM 2964 N TYR 306 26.950 -36.918 46.399 -0.400 1.830
+ATOM 2965 H TYR 306 27.677 -36.789 47.074 0.250 0.800
+ATOM 2966 CA TYR 306 26.812 -38.206 45.710 0.100 2.265
+ATOM 2967 CB TYR 306 27.937 -39.144 46.181 0.000 2.235
+ATOM 2968 CG TYR 306 27.853 -40.491 45.496 0.000 2.040
+ATOM 2969 CD1 TYR 306 28.263 -40.610 44.153 0.000 1.990
+ATOM 2970 CE1 TYR 306 28.110 -41.847 43.507 0.000 1.990
+ATOM 2971 CD2 TYR 306 27.341 -41.586 46.223 0.000 1.990
+ATOM 2972 CE2 TYR 306 27.185 -42.820 45.574 0.000 1.990
+ATOM 2973 CZ TYR 306 27.554 -42.930 44.219 0.250 2.040
+ATOM 2974 OH TYR 306 27.357 -44.132 43.571 -0.650 1.550
+ATOM 2975 HH TYR 306 27.663 -44.070 42.675 0.400 0.760
+ATOM 2976 C TYR 306 25.438 -38.862 45.834 0.600 1.870
+ATOM 2977 O TYR 306 24.943 -39.486 44.902 -0.550 1.550
+ATOM 2978 N GLN 307 24.849 -38.675 47.033 -0.400 1.830
+ATOM 2979 H GLN 307 25.303 -38.122 47.734 0.250 0.800
+ATOM 2980 CA GLN 307 23.524 -39.253 47.257 0.100 2.265
+ATOM 2981 CB GLN 307 23.483 -39.941 48.620 0.000 2.235
+ATOM 2982 CG GLN 307 24.594 -40.972 48.812 0.000 2.235
+ATOM 2983 CD GLN 307 24.511 -41.534 50.211 0.550 1.870
+ATOM 2984 OE1 GLN 307 24.024 -42.635 50.439 -0.550 1.550
+ATOM 2985 NE2 GLN 307 25.019 -40.718 51.148 -0.600 1.830
+ATOM 2986 HE21 GLN 307 25.410 -39.829 50.900 0.300 0.800
+ATOM 2987 HE22 GLN 307 25.009 -40.999 52.106 0.300 0.800
+ATOM 2988 C GLN 307 22.364 -38.279 47.121 0.600 1.870
+ATOM 2989 O GLN 307 21.271 -38.528 47.613 -0.550 1.550
+ATOM 2990 N ARG 308 22.657 -37.148 46.440 -0.400 1.830
+ATOM 2991 H ARG 308 23.576 -37.043 46.060 0.250 0.800
+ATOM 2992 CA ARG 308 21.666 -36.093 46.193 0.100 2.265
+ATOM 2993 CB ARG 308 20.774 -36.453 44.996 0.000 2.235
+ATOM 2994 CG ARG 308 21.565 -36.558 43.686 0.000 2.235
+ATOM 2995 CD ARG 308 20.661 -36.841 42.484 0.100 2.235
+ATOM 2996 NE ARG 308 21.421 -36.860 41.237 -0.400 1.830
+ATOM 2997 HE ARG 308 22.171 -37.514 41.117 0.300 0.800
+ATOM 2998 CZ ARG 308 21.135 -35.993 40.240 0.500 1.870
+ATOM 2999 NH1 ARG 308 20.124 -35.137 40.350 -0.450 1.830
+ATOM 3000 HH11 ARG 308 19.537 -35.132 41.159 0.350 0.600
+ATOM 3001 HH12 ARG 308 19.946 -34.480 39.611 0.350 0.600
+ATOM 3002 NH2 ARG 308 21.868 -35.991 39.130 -0.450 1.830
+ATOM 3003 HH21 ARG 308 22.609 -36.652 39.000 0.350 0.600
+ATOM 3004 HH22 ARG 308 21.676 -35.318 38.412 0.350 0.600
+ATOM 3005 C ARG 308 20.861 -35.614 47.398 0.600 1.870
+ATOM 3006 O ARG 308 19.639 -35.554 47.390 -0.550 1.550
+ATOM 3007 N LYS 309 21.640 -35.285 48.445 -0.400 1.830
+ATOM 3008 H LYS 309 22.630 -35.293 48.317 0.250 0.800
+ATOM 3009 CA LYS 309 21.070 -34.902 49.737 0.100 2.265
+ATOM 3010 CB LYS 309 21.847 -35.586 50.859 0.000 2.235
+ATOM 3011 CG LYS 309 21.747 -37.113 50.882 0.000 2.235
+ATOM 3012 CD LYS 309 22.825 -37.735 51.773 0.000 2.235
+ATOM 3013 CE LYS 309 22.856 -37.173 53.195 0.250 2.235
+ATOM 3014 NZ LYS 309 24.007 -37.745 53.908 -0.300 1.650
+ATOM 3015 HZ1 LYS 309 24.022 -37.395 54.888 0.350 0.600
+ATOM 3016 HZ2 LYS 309 24.885 -37.457 53.429 0.350 0.600
+ATOM 3017 HZ3 LYS 309 23.925 -38.781 53.908 0.350 0.600
+ATOM 3018 C LYS 309 21.063 -33.407 50.004 0.600 1.870
+ATOM 3019 O LYS 309 20.253 -32.900 50.770 -0.550 1.550
+ATOM 3020 N VAL 310 22.029 -32.731 49.350 -0.400 1.830
+ATOM 3021 H VAL 310 22.597 -33.194 48.670 0.250 0.800
+ATOM 3022 CA VAL 310 22.193 -31.295 49.576 0.100 2.265
+ATOM 3023 CB VAL 310 23.625 -30.872 49.197 0.000 2.265
+ATOM 3024 CG1 VAL 310 23.904 -29.375 49.382 0.000 2.165
+ATOM 3025 CG2 VAL 310 24.636 -31.703 49.984 0.000 2.165
+ATOM 3026 C VAL 310 21.166 -30.464 48.829 0.600 1.870
+ATOM 3027 O VAL 310 20.896 -30.665 47.651 -0.550 1.550
+ATOM 3028 N GLU 311 20.630 -29.493 49.593 -0.400 1.830
+ATOM 3029 H GLU 311 20.888 -29.442 50.557 0.250 0.800
+ATOM 3030 CA GLU 311 19.779 -28.468 48.993 0.100 2.265
+ATOM 3031 CB GLU 311 19.199 -27.591 50.111 0.000 2.235
+ATOM 3032 CG GLU 311 17.829 -26.952 49.832 0.000 2.235
+ATOM 3033 CD GLU 311 17.894 -25.945 48.699 0.140 1.870
+ATOM 3034 OE1 GLU 311 18.417 -24.853 48.910 -0.570 1.660
+ATOM 3035 OE2 GLU 311 17.414 -26.258 47.612 -0.570 1.660
+ATOM 3036 C GLU 311 20.521 -27.642 47.953 0.600 1.870
+ATOM 3037 O GLU 311 21.550 -27.034 48.224 -0.550 1.550
+ATOM 3038 N ALA 312 19.959 -27.699 46.732 -0.400 1.830
+ATOM 3039 H ALA 312 19.050 -28.104 46.622 0.250 0.800
+ATOM 3040 CA ALA 312 20.662 -27.088 45.608 0.100 2.265
+ATOM 3041 CB ALA 312 20.386 -27.879 44.330 0.000 2.165
+ATOM 3042 C ALA 312 20.298 -25.630 45.393 0.600 1.870
+ATOM 3043 O ALA 312 19.135 -25.279 45.233 -0.550 1.550
+ATOM 3044 N PRO 313 21.365 -24.783 45.402 -0.250 1.830
+ATOM 3045 CD PRO 313 22.767 -25.161 45.563 0.100 2.235
+ATOM 3046 CA PRO 313 21.193 -23.324 45.316 0.100 2.265
+ATOM 3047 CB PRO 313 22.635 -22.817 45.236 0.000 2.235
+ATOM 3048 CG PRO 313 23.461 -23.870 45.967 0.000 2.235
+ATOM 3049 C PRO 313 20.309 -22.803 44.192 0.600 1.870
+ATOM 3050 O PRO 313 19.586 -21.826 44.351 -0.550 1.550
+ATOM 3051 N PHE 314 20.392 -23.518 43.054 -0.400 1.830
+ATOM 3052 H PHE 314 21.034 -24.281 42.982 0.250 0.800
+ATOM 3053 CA PHE 314 19.526 -23.148 41.938 0.100 2.265
+ATOM 3054 CB PHE 314 20.329 -22.365 40.890 0.000 2.235
+ATOM 3055 CG PHE 314 19.479 -21.967 39.703 0.000 2.040
+ATOM 3056 CD1 PHE 314 18.386 -21.088 39.877 0.000 1.990
+ATOM 3057 CD2 PHE 314 19.800 -22.497 38.435 0.000 1.990
+ATOM 3058 CE1 PHE 314 17.589 -20.748 38.767 0.000 1.990
+ATOM 3059 CE2 PHE 314 19.005 -22.156 37.326 0.000 1.990
+ATOM 3060 CZ PHE 314 17.904 -21.291 37.504 0.000 1.990
+ATOM 3061 C PHE 314 18.816 -24.335 41.321 0.600 1.870
+ATOM 3062 O PHE 314 19.424 -25.245 40.773 -0.550 1.550
+ATOM 3063 N ILE 315 17.478 -24.247 41.416 -0.400 1.830
+ATOM 3064 H ILE 315 17.066 -23.499 41.936 0.250 0.800
+ATOM 3065 CA ILE 315 16.639 -25.209 40.703 0.100 2.265
+ATOM 3066 CB ILE 315 15.732 -25.952 41.703 0.000 2.265
+ATOM 3067 CG2 ILE 315 14.858 -26.992 40.991 0.000 2.165
+ATOM 3068 CG1 ILE 315 16.580 -26.624 42.790 0.000 2.235
+ATOM 3069 CD1 ILE 315 15.759 -27.292 43.893 0.000 2.165
+ATOM 3070 C ILE 315 15.827 -24.490 39.633 0.600 1.870
+ATOM 3071 O ILE 315 15.023 -23.617 39.938 -0.550 1.550
+ATOM 3072 N PRO 316 16.080 -24.879 38.349 -0.250 1.830
+ATOM 3073 CD PRO 316 17.039 -25.895 37.922 0.100 2.235
+ATOM 3074 CA PRO 316 15.400 -24.235 37.211 0.100 2.265
+ATOM 3075 CB PRO 316 15.968 -24.983 35.998 0.000 2.235
+ATOM 3076 CG PRO 316 17.305 -25.560 36.459 0.000 2.235
+ATOM 3077 C PRO 316 13.881 -24.303 37.271 0.600 1.870
+ATOM 3078 O PRO 316 13.308 -25.214 37.855 -0.550 1.550
+ATOM 3079 N LYS 317 13.250 -23.289 36.645 -0.400 1.830
+ATOM 3080 H LYS 317 13.761 -22.585 36.151 0.250 0.800
+ATOM 3081 CA LYS 317 11.787 -23.321 36.641 0.100 2.265
+ATOM 3082 CB LYS 317 11.213 -21.895 36.674 0.000 2.235
+ATOM 3083 CG LYS 317 9.696 -21.831 36.913 0.000 2.235
+ATOM 3084 CD LYS 317 9.280 -22.468 38.244 0.000 2.235
+ATOM 3085 CE LYS 317 7.767 -22.492 38.482 0.250 2.235
+ATOM 3086 NZ LYS 317 7.104 -23.304 37.452 -0.300 1.650
+ATOM 3087 HZ1 LYS 317 7.570 -24.232 37.379 0.350 0.600
+ATOM 3088 HZ2 LYS 317 7.170 -22.830 36.529 0.350 0.600
+ATOM 3089 HZ3 LYS 317 6.104 -23.447 37.698 0.350 0.600
+ATOM 3090 C LYS 317 11.213 -24.136 35.492 0.600 1.870
+ATOM 3091 O LYS 317 11.601 -23.987 34.340 -0.550 1.550
+ATOM 3092 N PHE 318 10.273 -25.021 35.885 -0.400 1.830
+ATOM 3093 H PHE 318 10.025 -25.080 36.851 0.250 0.800
+ATOM 3094 CA PHE 318 9.639 -25.901 34.903 0.100 2.265
+ATOM 3095 CB PHE 318 9.918 -27.375 35.210 0.000 2.235
+ATOM 3096 CG PHE 318 11.391 -27.615 35.439 0.000 2.040
+ATOM 3097 CD1 PHE 318 12.293 -27.540 34.355 0.000 1.990
+ATOM 3098 CD2 PHE 318 11.837 -27.917 36.744 0.000 1.990
+ATOM 3099 CE1 PHE 318 13.662 -27.769 34.585 0.000 1.990
+ATOM 3100 CE2 PHE 318 13.208 -28.146 36.969 0.000 1.990
+ATOM 3101 CZ PHE 318 14.108 -28.072 35.887 0.000 1.990
+ATOM 3102 C PHE 318 8.142 -25.709 34.856 0.600 1.870
+ATOM 3103 O PHE 318 7.526 -25.261 35.814 -0.550 1.550
+ATOM 3104 N LYS 319 7.572 -26.083 33.701 -0.400 1.830
+ATOM 3105 H LYS 319 8.107 -26.465 32.947 0.250 0.800
+ATOM 3106 CA LYS 319 6.117 -25.976 33.634 0.100 2.265
+ATOM 3107 CB LYS 319 5.685 -25.304 32.332 0.000 2.235
+ATOM 3108 CG LYS 319 6.339 -23.932 32.157 0.000 2.235
+ATOM 3109 CD LYS 319 6.098 -23.339 30.772 0.000 2.235
+ATOM 3110 CE LYS 319 6.886 -22.048 30.562 0.250 2.235
+ATOM 3111 NZ LYS 319 6.720 -21.608 29.173 -0.300 1.650
+ATOM 3112 HZ1 LYS 319 5.719 -21.396 28.979 0.350 0.600
+ATOM 3113 HZ2 LYS 319 7.047 -22.370 28.541 0.350 0.600
+ATOM 3114 HZ3 LYS 319 7.291 -20.754 29.016 0.350 0.600
+ATOM 3115 C LYS 319 5.428 -27.312 33.815 0.600 1.870
+ATOM 3116 O LYS 319 4.373 -27.421 34.427 -0.550 1.550
+ATOM 3117 N GLY 320 6.112 -28.327 33.259 -0.400 1.830
+ATOM 3118 H GLY 320 6.977 -28.151 32.793 0.250 0.800
+ATOM 3119 CA GLY 320 5.617 -29.691 33.398 0.100 2.235
+ATOM 3120 C GLY 320 6.350 -30.655 32.487 0.600 1.870
+ATOM 3121 O GLY 320 7.456 -30.397 32.025 -0.550 1.550
+ATOM 3122 N PRO 321 5.666 -31.800 32.234 -0.250 1.830
+ATOM 3123 CD PRO 321 4.347 -32.153 32.756 0.100 2.235
+ATOM 3124 CA PRO 321 6.239 -32.841 31.371 0.100 2.265
+ATOM 3125 CB PRO 321 5.267 -34.010 31.576 0.000 2.235
+ATOM 3126 CG PRO 321 3.927 -33.361 31.927 0.000 2.235
+ATOM 3127 C PRO 321 6.374 -32.401 29.921 0.600 1.870
+ATOM 3128 O PRO 321 5.403 -32.196 29.202 -0.550 1.550
+ATOM 3129 N GLY 322 7.656 -32.264 29.542 -0.400 1.830
+ATOM 3130 H GLY 322 8.380 -32.416 30.213 0.250 0.800
+ATOM 3131 CA GLY 322 7.951 -31.822 28.180 0.100 2.235
+ATOM 3132 C GLY 322 8.193 -30.330 28.024 0.600 1.870
+ATOM 3133 O GLY 322 8.112 -29.788 26.928 -0.550 1.550
+ATOM 3134 N ASP 323 8.507 -29.686 29.168 -0.400 1.830
+ATOM 3135 H ASP 323 8.557 -30.178 30.038 0.250 0.800
+ATOM 3136 CA ASP 323 8.841 -28.264 29.091 0.100 2.265
+ATOM 3137 CB ASP 323 8.709 -27.635 30.486 0.000 2.235
+ATOM 3138 CG ASP 323 8.947 -26.130 30.493 0.140 1.870
+ATOM 3139 OD1 ASP 323 8.562 -25.444 29.545 -0.570 1.660
+ATOM 3140 OD2 ASP 323 9.526 -25.648 31.462 -0.570 1.660
+ATOM 3141 C ASP 323 10.208 -28.005 28.474 0.600 1.870
+ATOM 3142 O ASP 323 11.222 -28.573 28.863 -0.550 1.550
+ATOM 3143 N THR 324 10.160 -27.109 27.470 -0.400 1.830
+ATOM 3144 H THR 324 9.298 -26.654 27.245 0.250 0.800
+ATOM 3145 CA THR 324 11.384 -26.821 26.723 0.100 2.265
+ATOM 3146 CB THR 324 11.231 -27.276 25.263 0.250 2.265
+ATOM 3147 OG1 THR 324 10.305 -28.363 25.164 -0.650 1.550
+ATOM 3148 HG1 THR 324 10.633 -29.056 25.725 0.400 0.760
+ATOM 3149 CG2 THR 324 12.574 -27.680 24.651 0.000 2.165
+ATOM 3150 C THR 324 11.823 -25.360 26.809 0.600 1.870
+ATOM 3151 O THR 324 12.545 -24.840 25.966 -0.550 1.550
+ATOM 3152 N SER 325 11.340 -24.709 27.890 -0.400 1.830
+ATOM 3153 H SER 325 10.793 -25.196 28.570 0.250 0.800
+ATOM 3154 CA SER 325 11.654 -23.286 28.062 0.100 2.265
+ATOM 3155 CB SER 325 10.636 -22.622 28.993 0.250 2.235
+ATOM 3156 OG SER 325 10.691 -23.208 30.297 -0.650 1.550
+ATOM 3157 HG SER 325 10.253 -24.050 30.245 0.400 0.760
+ATOM 3158 C SER 325 13.073 -22.962 28.510 0.600 1.870
+ATOM 3159 O SER 325 13.486 -21.809 28.546 -0.550 1.550
+ATOM 3160 N ASN 326 13.801 -24.045 28.839 -0.400 1.830
+ATOM 3161 H ASN 326 13.397 -24.959 28.804 0.250 0.800
+ATOM 3162 CA ASN 326 15.212 -23.878 29.181 0.100 2.265
+ATOM 3163 CB ASN 326 15.589 -24.801 30.337 0.000 2.235
+ATOM 3164 CG ASN 326 14.935 -24.339 31.624 0.550 1.870
+ATOM 3165 OD1 ASN 326 15.352 -23.370 32.248 -0.550 1.550
+ATOM 3166 ND2 ASN 326 13.878 -25.081 31.993 -0.600 1.830
+ATOM 3167 HD21 ASN 326 13.621 -25.886 31.458 0.300 0.800
+ATOM 3168 HD22 ASN 326 13.335 -24.847 32.801 0.300 0.800
+ATOM 3169 C ASN 326 16.183 -24.085 28.028 0.600 1.870
+ATOM 3170 O ASN 326 17.376 -23.835 28.153 -0.550 1.550
+ATOM 3171 N PHE 327 15.618 -24.553 26.898 -0.400 1.830
+ATOM 3172 H PHE 327 14.633 -24.707 26.838 0.250 0.800
+ATOM 3173 CA PHE 327 16.464 -24.729 25.719 0.100 2.265
+ATOM 3174 CB PHE 327 16.163 -26.066 25.033 0.000 2.235
+ATOM 3175 CG PHE 327 16.683 -27.232 25.845 0.000 2.040
+ATOM 3176 CD1 PHE 327 17.971 -27.739 25.564 0.000 1.990
+ATOM 3177 CD2 PHE 327 15.878 -27.802 26.856 0.000 1.990
+ATOM 3178 CE1 PHE 327 18.456 -28.842 26.295 0.000 1.990
+ATOM 3179 CE2 PHE 327 16.363 -28.902 27.589 0.000 1.990
+ATOM 3180 CZ PHE 327 17.643 -29.417 27.295 0.000 1.990
+ATOM 3181 C PHE 327 16.321 -23.589 24.728 0.600 1.870
+ATOM 3182 O PHE 327 15.414 -22.770 24.814 -0.550 1.550
+ATOM 3183 N ASP 328 17.277 -23.590 23.779 -0.400 1.830
+ATOM 3184 H ASP 328 17.959 -24.320 23.757 0.250 0.800
+ATOM 3185 CA ASP 328 17.241 -22.595 22.710 0.100 2.265
+ATOM 3186 CB ASP 328 18.689 -22.262 22.308 0.000 2.235
+ATOM 3187 CG ASP 328 18.781 -21.092 21.343 0.140 1.870
+ATOM 3188 OD1 ASP 328 18.314 -20.004 21.685 -0.570 1.660
+ATOM 3189 OD2 ASP 328 19.313 -21.280 20.252 -0.570 1.660
+ATOM 3190 C ASP 328 16.391 -23.075 21.543 0.600 1.870
+ATOM 3191 O ASP 328 16.084 -24.254 21.408 -0.550 1.550
+ATOM 3192 N ASP 329 16.005 -22.089 20.714 -0.400 1.830
+ATOM 3193 H ASP 329 16.334 -21.156 20.863 0.250 0.800
+ATOM 3194 CA ASP 329 15.188 -22.421 19.551 0.100 2.265
+ATOM 3195 CB ASP 329 14.161 -21.320 19.270 0.000 2.235
+ATOM 3196 CG ASP 329 13.225 -21.159 20.452 0.140 1.870
+ATOM 3197 OD1 ASP 329 12.294 -21.955 20.572 -0.570 1.660
+ATOM 3198 OD2 ASP 329 13.431 -20.244 21.246 -0.570 1.660
+ATOM 3199 C ASP 329 16.031 -22.673 18.321 0.600 1.870
+ATOM 3200 O ASP 329 16.912 -21.898 17.965 -0.550 1.550
+ATOM 3201 N TYR 330 15.717 -23.819 17.692 -0.400 1.830
+ATOM 3202 H TYR 330 14.974 -24.396 18.028 0.250 0.800
+ATOM 3203 CA TYR 330 16.489 -24.191 16.508 0.100 2.265
+ATOM 3204 CB TYR 330 17.314 -25.456 16.776 0.000 2.235
+ATOM 3205 CG TYR 330 18.335 -25.187 17.858 0.000 2.040
+ATOM 3206 CD1 TYR 330 19.536 -24.528 17.523 0.000 1.990
+ATOM 3207 CE1 TYR 330 20.475 -24.265 18.534 0.000 1.990
+ATOM 3208 CD2 TYR 330 18.052 -25.597 19.176 0.000 1.990
+ATOM 3209 CE2 TYR 330 18.988 -25.325 20.186 0.000 1.990
+ATOM 3210 CZ TYR 330 20.190 -24.672 19.854 0.250 2.040
+ATOM 3211 OH TYR 330 21.112 -24.434 20.855 -0.650 1.550
+ATOM 3212 HH TYR 330 21.812 -23.885 20.528 0.400 0.760
+ATOM 3213 C TYR 330 15.616 -24.385 15.291 0.600 1.870
+ATOM 3214 O TYR 330 14.428 -24.671 15.388 -0.550 1.550
+ATOM 3215 N GLU 331 16.279 -24.233 14.128 -0.400 1.830
+ATOM 3216 H GLU 331 17.244 -23.970 14.119 0.250 0.800
+ATOM 3217 CA GLU 331 15.574 -24.582 12.898 0.100 2.265
+ATOM 3218 CB GLU 331 16.197 -23.860 11.701 0.000 2.235
+ATOM 3219 CG GLU 331 15.295 -23.874 10.462 0.000 2.235
+ATOM 3220 CD GLU 331 15.910 -23.018 9.373 0.140 1.870
+ATOM 3221 OE1 GLU 331 15.737 -21.801 9.415 -0.570 1.660
+ATOM 3222 OE2 GLU 331 16.553 -23.569 8.484 -0.570 1.660
+ATOM 3223 C GLU 331 15.521 -26.086 12.705 0.600 1.870
+ATOM 3224 O GLU 331 16.527 -26.761 12.518 -0.550 1.550
+ATOM 3225 N GLU 332 14.279 -26.580 12.831 -0.400 1.830
+ATOM 3226 H GLU 332 13.490 -25.967 12.861 0.250 0.800
+ATOM 3227 CA GLU 332 14.143 -28.023 12.994 0.100 2.265
+ATOM 3228 CB GLU 332 13.452 -28.349 14.321 0.000 2.235
+ATOM 3229 CG GLU 332 12.245 -27.477 14.676 0.000 2.235
+ATOM 3230 CD GLU 332 11.753 -27.862 16.053 0.140 1.870
+ATOM 3231 OE1 GLU 332 11.193 -28.947 16.188 -0.570 1.660
+ATOM 3232 OE2 GLU 332 11.932 -27.081 16.984 -0.570 1.660
+ATOM 3233 C GLU 332 13.560 -28.763 11.812 0.600 1.870
+ATOM 3234 O GLU 332 12.520 -28.424 11.261 -0.550 1.550
+ATOM 3235 N GLU 333 14.348 -29.786 11.432 -0.400 1.830
+ATOM 3236 H GLU 333 15.127 -30.044 12.004 0.250 0.800
+ATOM 3237 CA GLU 333 14.084 -30.490 10.179 0.100 2.265
+ATOM 3238 CB GLU 333 15.383 -30.604 9.373 0.000 2.235
+ATOM 3239 CG GLU 333 16.075 -29.263 9.100 0.000 2.235
+ATOM 3240 CD GLU 333 17.409 -29.506 8.415 0.140 1.870
+ATOM 3241 OE1 GLU 333 18.353 -29.915 9.093 -0.570 1.660
+ATOM 3242 OE2 GLU 333 17.498 -29.281 7.209 -0.570 1.660
+ATOM 3243 C GLU 333 13.484 -31.867 10.389 0.600 1.870
+ATOM 3244 O GLU 333 13.528 -32.429 11.478 -0.550 1.550
+ATOM 3245 N GLU 334 12.937 -32.395 9.276 -0.400 1.830
+ATOM 3246 H GLU 334 12.930 -31.881 8.418 0.250 0.800
+ATOM 3247 CA GLU 334 12.475 -33.782 9.340 0.100 2.265
+ATOM 3248 CB GLU 334 11.367 -34.062 8.310 0.000 2.235
+ATOM 3249 CG GLU 334 11.808 -33.982 6.842 0.000 2.235
+ATOM 3250 CD GLU 334 10.679 -34.452 5.941 0.140 1.870
+ATOM 3251 OE1 GLU 334 10.499 -35.662 5.806 -0.570 1.660
+ATOM 3252 OE2 GLU 334 9.993 -33.608 5.367 -0.570 1.660
+ATOM 3253 C GLU 334 13.605 -34.790 9.223 0.600 1.870
+ATOM 3254 O GLU 334 14.700 -34.488 8.761 -0.550 1.550
+ATOM 3255 N ILE 335 13.284 -36.004 9.702 -0.400 1.830
+ATOM 3256 H ILE 335 12.350 -36.196 9.999 0.250 0.800
+ATOM 3257 CA ILE 335 14.334 -37.016 9.792 0.100 2.265
+ATOM 3258 CB ILE 335 14.362 -37.701 11.176 0.000 2.265
+ATOM 3259 CG2 ILE 335 15.546 -38.674 11.258 0.000 2.165
+ATOM 3260 CG1 ILE 335 14.464 -36.695 12.333 0.000 2.235
+ATOM 3261 CD1 ILE 335 13.133 -36.125 12.834 0.000 2.165
+ATOM 3262 C ILE 335 14.217 -38.035 8.675 0.600 1.870
+ATOM 3263 O ILE 335 13.278 -38.821 8.601 -0.550 1.550
+ATOM 3264 N ARG 336 15.241 -37.965 7.801 -0.400 1.830
+ATOM 3265 H ARG 336 15.983 -37.314 7.957 0.250 0.800
+ATOM 3266 CA ARG 336 15.257 -38.899 6.680 0.100 2.265
+ATOM 3267 CB ARG 336 16.098 -38.348 5.520 0.000 2.235
+ATOM 3268 CG ARG 336 17.568 -38.089 5.871 0.000 2.235
+ATOM 3269 CD ARG 336 18.423 -37.724 4.659 0.100 2.235
+ATOM 3270 NE ARG 336 17.962 -36.491 4.021 -0.400 1.830
+ATOM 3271 HE ARG 336 17.301 -35.905 4.494 0.300 0.800
+ATOM 3272 CZ ARG 336 18.446 -36.133 2.812 0.500 1.870
+ATOM 3273 NH1 ARG 336 19.323 -36.902 2.167 -0.450 1.830
+ATOM 3274 HH11 ARG 336 19.634 -37.767 2.566 0.350 0.600
+ATOM 3275 HH12 ARG 336 19.676 -36.618 1.276 0.350 0.600
+ATOM 3276 NH2 ARG 336 18.039 -34.996 2.253 -0.450 1.830
+ATOM 3277 HH21 ARG 336 17.392 -34.403 2.733 0.350 0.600
+ATOM 3278 HH22 ARG 336 18.372 -34.728 1.350 0.350 0.600
+ATOM 3279 C ARG 336 15.713 -40.298 7.048 0.600 1.870
+ATOM 3280 O ARG 336 16.741 -40.507 7.680 -0.550 1.550
+ATOM 3281 N VAL 337 14.886 -41.253 6.592 -0.400 1.830
+ATOM 3282 H VAL 337 14.004 -41.015 6.187 0.250 0.800
+ATOM 3283 CA VAL 337 15.364 -42.632 6.571 0.100 2.265
+ATOM 3284 CB VAL 337 14.566 -43.539 7.522 0.000 2.265
+ATOM 3285 CG1 VAL 337 15.195 -44.936 7.590 0.000 2.165
+ATOM 3286 CG2 VAL 337 14.425 -42.929 8.921 0.000 2.165
+ATOM 3287 C VAL 337 15.297 -43.154 5.150 0.600 1.870
+ATOM 3288 O VAL 337 14.237 -43.206 4.536 -0.550 1.550
+ATOM 3289 N PSER 338 16.493 -43.522 4.657 -0.400 1.830
+ATOM 3290 H PSER 338 17.303 -43.459 5.240 0.250 0.800
+ATOM 3291 CA PSER 338 16.581 -44.022 3.285 0.100 2.265
+ATOM 3292 CB PSER 338 18.056 -44.142 2.884 0.000 2.235
+ATOM 3293 OG PSER 338 18.187 -44.355 1.444 -0.460 1.600
+ATOM 3294 PO4 PSER 338 18.302 -43.105 0.512 0.900 1.900
+ATOM 3295 OC1 PSER 338 18.659 -43.694 -0.876 -0.620 1.660
+ATOM 3296 OC2 PSER 338 19.529 -42.341 1.061 -0.620 1.660
+ATOM 3297 OT PSER 338 16.934 -42.294 0.580 -0.600 1.550
+ATOM 3298 HT PSER 338 16.461 -42.377 -0.236 0.400 0.800
+ATOM 3299 C PSER 338 15.860 -45.341 3.088 0.600 1.870
+ATOM 3300 O PSER 338 15.685 -46.118 4.017 -0.550 1.550
+ATOM 3301 N ILE 339 15.440 -45.552 1.828 -0.400 1.830
+ATOM 3302 H ILE 339 15.629 -44.867 1.123 0.250 0.800
+ATOM 3303 CA ILE 339 14.838 -46.852 1.525 0.100 2.265
+ATOM 3304 CB ILE 339 13.825 -46.730 0.380 0.000 2.265
+ATOM 3305 CG2 ILE 339 12.676 -45.820 0.831 0.000 2.165
+ATOM 3306 CG1 ILE 339 14.476 -46.219 -0.910 0.000 2.235
+ATOM 3307 CD1 ILE 339 13.491 -46.145 -2.080 0.000 2.165
+ATOM 3308 C ILE 339 15.836 -47.981 1.278 0.600 1.870
+ATOM 3309 O ILE 339 15.475 -49.142 1.128 -0.550 1.550
+ATOM 3310 N ASN 340 17.121 -47.575 1.291 -0.400 1.830
+ATOM 3311 H ASN 340 17.346 -46.603 1.352 0.250 0.800
+ATOM 3312 CA ASN 340 18.202 -48.558 1.274 0.100 2.265
+ATOM 3313 CB ASN 340 18.757 -48.783 -0.146 0.000 2.235
+ATOM 3314 CG ASN 340 19.000 -47.517 -0.966 0.550 1.870
+ATOM 3315 OD1 ASN 340 18.784 -47.516 -2.171 -0.550 1.550
+ATOM 3316 ND2 ASN 340 19.467 -46.452 -0.290 -0.600 1.830
+ATOM 3317 HD21 ASN 340 19.650 -45.598 -0.782 0.300 0.800
+ATOM 3318 HD22 ASN 340 19.625 -46.447 0.700 0.300 0.800
+ATOM 3319 C ASN 340 19.296 -48.224 2.271 0.600 1.870
+ATOM 3320 O ASN 340 19.393 -47.108 2.764 -0.550 1.550
+ATOM 3321 N GLU 341 20.103 -49.260 2.563 -0.400 1.830
+ATOM 3322 H GLU 341 20.038 -50.117 2.053 0.250 0.800
+ATOM 3323 CA GLU 341 21.106 -49.077 3.610 0.100 2.265
+ATOM 3324 CB GLU 341 21.540 -50.431 4.182 0.000 2.235
+ATOM 3325 CG GLU 341 22.393 -50.290 5.449 0.000 2.235
+ATOM 3326 CD GLU 341 22.840 -51.651 5.933 0.140 1.870
+ATOM 3327 OE1 GLU 341 22.257 -52.146 6.893 -0.570 1.660
+ATOM 3328 OE2 GLU 341 23.772 -52.208 5.355 -0.570 1.660
+ATOM 3329 C GLU 341 22.305 -48.249 3.192 0.600 1.870
+ATOM 3330 O GLU 341 22.943 -48.486 2.174 -0.550 1.550
+ATOM 3331 N LYS 342 22.578 -47.268 4.069 -0.400 1.830
+ATOM 3332 H LYS 342 21.962 -47.110 4.841 0.250 0.800
+ATOM 3333 CA LYS 342 23.835 -46.539 3.960 0.100 2.265
+ATOM 3334 CB LYS 342 23.575 -45.029 3.996 0.000 2.235
+ATOM 3335 CG LYS 342 22.673 -44.537 2.859 0.000 2.235
+ATOM 3336 CD LYS 342 23.331 -44.662 1.481 0.000 2.235
+ATOM 3337 CE LYS 342 22.430 -44.187 0.338 0.250 2.235
+ATOM 3338 NZ LYS 342 22.053 -42.780 0.541 -0.300 1.650
+ATOM 3339 HZ1 LYS 342 22.889 -42.163 0.583 0.350 0.600
+ATOM 3340 HZ2 LYS 342 21.526 -42.696 1.435 0.350 0.600
+ATOM 3341 HZ3 LYS 342 21.415 -42.476 -0.224 0.350 0.600
+ATOM 3342 C LYS 342 24.781 -46.954 5.067 0.600 1.870
+ATOM 3343 O LYS 342 24.394 -47.071 6.224 -0.550 1.550
+ATOM 3344 N CYS 343 26.044 -47.179 4.642 -0.400 1.830
+ATOM 3345 H CYS 343 26.238 -47.096 3.664 0.250 0.800
+ATOM 3346 CA CYS 343 27.151 -47.387 5.587 0.100 2.265
+ATOM 3347 CB CYS 343 27.707 -46.033 6.040 0.190 2.235
+ATOM 3348 SG CYS 343 28.195 -45.001 4.635 -0.300 1.890
+ATOM 3349 HG CYS 343 29.139 -45.631 3.931 0.110 0.800
+ATOM 3350 C CYS 343 26.914 -48.321 6.770 0.600 1.870
+ATOM 3351 O CYS 343 27.220 -48.011 7.916 -0.550 1.550
+ATOM 3352 N GLY 344 26.335 -49.489 6.427 -0.400 1.830
+ATOM 3353 H GLY 344 26.165 -49.704 5.465 0.250 0.800
+ATOM 3354 CA GLY 344 26.006 -50.454 7.478 0.100 2.235
+ATOM 3355 C GLY 344 27.201 -51.231 7.991 0.600 1.870
+ATOM 3356 O GLY 344 27.343 -51.486 9.180 -0.550 1.550
+ATOM 3357 N LYS 345 28.078 -51.565 7.023 -0.400 1.830
+ATOM 3358 H LYS 345 27.876 -51.335 6.071 0.250 0.800
+ATOM 3359 CA LYS 345 29.335 -52.226 7.378 0.100 2.265
+ATOM 3360 CB LYS 345 30.016 -52.761 6.113 0.000 2.235
+ATOM 3361 CG LYS 345 31.140 -53.756 6.420 0.000 2.235
+ATOM 3362 CD LYS 345 30.622 -54.977 7.181 0.000 2.235
+ATOM 3363 CE LYS 345 31.748 -55.857 7.721 0.250 2.235
+ATOM 3364 NZ LYS 345 31.157 -56.995 8.437 -0.300 1.650
+ATOM 3365 HZ1 LYS 345 30.773 -57.673 7.747 0.350 0.600
+ATOM 3366 HZ2 LYS 345 30.391 -56.651 9.051 0.350 0.600
+ATOM 3367 HZ3 LYS 345 31.884 -57.463 9.015 0.350 0.600
+ATOM 3368 C LYS 345 30.284 -51.374 8.213 0.600 1.870
+ATOM 3369 O LYS 345 31.013 -51.861 9.070 -0.550 1.550
+ATOM 3370 N GLU 346 30.195 -50.058 7.944 -0.400 1.830
+ATOM 3371 H GLU 346 29.580 -49.743 7.221 0.250 0.800
+ATOM 3372 CA GLU 346 30.917 -49.086 8.767 0.100 2.265
+ATOM 3373 CB GLU 346 30.847 -47.688 8.141 0.000 2.235
+ATOM 3374 CG GLU 346 31.764 -47.429 6.932 0.000 2.235
+ATOM 3375 CD GLU 346 31.286 -48.042 5.619 0.140 1.870
+ATOM 3376 OE1 GLU 346 30.159 -48.526 5.536 -0.570 1.660
+ATOM 3377 OE2 GLU 346 32.061 -48.021 4.664 -0.570 1.660
+ATOM 3378 C GLU 346 30.411 -49.025 10.198 0.600 1.870
+ATOM 3379 O GLU 346 31.169 -48.867 11.146 -0.550 1.550
+ATOM 3380 N PHE 347 29.077 -49.177 10.302 -0.400 1.830
+ATOM 3381 H PHE 347 28.517 -49.307 9.482 0.250 0.800
+ATOM 3382 CA PHE 347 28.473 -49.165 11.634 0.100 2.265
+ATOM 3383 CB PHE 347 27.392 -48.082 11.714 0.000 2.235
+ATOM 3384 CG PHE 347 28.004 -46.708 11.542 0.000 2.040
+ATOM 3385 CD1 PHE 347 27.858 -46.030 10.311 0.000 1.990
+ATOM 3386 CD2 PHE 347 28.709 -46.124 12.617 0.000 1.990
+ATOM 3387 CE1 PHE 347 28.427 -44.752 10.153 0.000 1.990
+ATOM 3388 CE2 PHE 347 29.277 -44.845 12.461 0.000 1.990
+ATOM 3389 CZ PHE 347 29.130 -44.171 11.230 0.000 1.990
+ATOM 3390 C PHE 347 27.938 -50.517 12.067 0.600 1.870
+ATOM 3391 O PHE 347 26.770 -50.675 12.410 -0.550 1.550
+ATOM 3392 N THR 348 28.866 -51.496 12.046 -0.400 1.830
+ATOM 3393 H THR 348 29.808 -51.278 11.783 0.250 0.800
+ATOM 3394 CA THR 348 28.492 -52.845 12.482 0.100 2.265
+ATOM 3395 CB THR 348 29.547 -53.868 12.026 0.250 2.265
+ATOM 3396 OG1 THR 348 29.698 -53.821 10.605 -0.650 1.550
+ATOM 3397 HG1 THR 348 29.943 -52.933 10.380 0.400 0.760
+ATOM 3398 CG2 THR 348 29.233 -55.304 12.462 0.000 2.165
+ATOM 3399 C THR 348 28.235 -52.945 13.982 0.600 1.870
+ATOM 3400 O THR 348 27.215 -53.463 14.419 -0.550 1.550
+ATOM 3401 N GLU 349 29.211 -52.398 14.738 -0.400 1.830
+ATOM 3402 H GLU 349 30.000 -51.968 14.299 0.250 0.800
+ATOM 3403 CA GLU 349 29.138 -52.474 16.202 0.100 2.265
+ATOM 3404 CB GLU 349 30.529 -52.272 16.807 0.000 2.235
+ATOM 3405 CG GLU 349 31.572 -53.280 16.318 0.000 2.235
+ATOM 3406 CD GLU 349 32.924 -52.937 16.915 0.140 1.870
+ATOM 3407 OE1 GLU 349 33.532 -51.965 16.470 -0.570 1.660
+ATOM 3408 OE2 GLU 349 33.364 -53.642 17.823 -0.570 1.660
+ATOM 3409 C GLU 349 28.153 -51.542 16.896 0.600 1.870
+ATOM 3410 O GLU 349 28.076 -51.508 18.119 -0.550 1.550
+ATOM 3411 N PHEC 350 27.411 -50.781 16.067 -0.400 1.830
+ATOM 3412 H PHEC 350 27.515 -50.856 15.075 0.250 0.800
+ATOM 3413 CA PHEC 350 26.404 -49.896 16.648 0.150 2.265
+ATOM 3414 CB PHEC 350 26.096 -48.742 15.681 0.000 2.235
+ATOM 3415 CG PHEC 350 25.573 -47.548 16.447 0.000 2.040
+ATOM 3416 CD1 PHEC 350 24.189 -47.427 16.701 0.000 1.990
+ATOM 3417 CD2 PHEC 350 26.491 -46.579 16.905 0.000 1.990
+ATOM 3418 CE1 PHEC 350 23.716 -46.332 17.448 0.000 1.990
+ATOM 3419 CE2 PHEC 350 26.021 -45.480 17.647 0.000 1.990
+ATOM 3420 CZ PHEC 350 24.639 -45.373 17.919 0.000 1.990
+ATOM 3421 C PHEC 350 25.135 -50.611 17.103 0.140 1.870
+ATOM 3422 OCT1 PHEC 350 24.695 -51.537 16.423 -0.570 1.660
+ATOM 3423 OCT2 PHEC 350 24.599 -50.246 18.147 -0.570 1.660
+ATOM 3424 C1 BX6 351 22.758 -32.646 24.883 0.550 1.870
+ATOM 3425 C8 BX6 351 21.510 -33.006 25.576 0.000 2.040
+ATOM 3426 C9 BX6 351 21.396 -34.314 26.095 0.000 1.990
+ATOM 3427 C10 BX6 351 20.219 -34.702 26.754 0.000 1.990
+ATOM 3428 C11 BX6 351 19.169 -33.770 26.877 0.250 2.040
+ATOM 3429 O1 BX6 351 17.998 -34.158 27.496 -0.650 1.550
+ATOM 3430 C12 BX6 351 19.279 -32.456 26.383 0.000 1.990
+ATOM 3431 C13 BX6 351 20.457 -32.073 25.721 0.000 1.990
+ATOM 3432 O2 BX6 351 23.656 -33.453 24.670 -0.550 1.550
+ATOM 3433 N2 BX6 351 22.872 -31.357 24.491 -0.350 1.830
+ATOM 3434 N1 BX6 351 26.155 -29.614 24.198 -0.300 1.650
+ATOM 3435 C2 BX6 351 24.835 -29.952 24.746 0.300 2.235
+ATOM 3436 C3 BX6 351 24.113 -30.950 23.837 0.100 2.265
+ATOM 3437 C4 BX6 351 23.795 -30.459 22.416 0.250 2.265
+ATOM 3438 C5 BX6 351 23.954 -28.951 22.169 0.000 2.235
+ATOM 3439 C6 BX6 351 25.401 -28.443 22.138 0.000 2.235
+ATOM 3440 C7 BX6 351 26.083 -28.320 23.505 0.300 2.235
+ATOM 3441 O3 BX6 351 24.606 -31.211 21.456 -0.550 1.600
+ATOM 3442 C14 BX6 351 24.157 -31.482 20.238 0.700 1.870
+ATOM 3443 O4 BX6 351 23.102 -31.107 19.824 -0.400 1.520
+ATOM 3444 C15 BX6 351 25.053 -32.334 19.447 0.000 2.040
+ATOM 3445 C16 BX6 351 24.584 -32.927 18.272 0.000 1.990
+ATOM 3446 C17 BX6 351 25.397 -33.802 17.546 0.250 2.040
+ATOM 3447 O5 BX6 351 24.862 -34.331 16.386 -0.650 1.550
+ATOM 3448 C18 BX6 351 26.691 -34.119 18.005 0.000 2.040
+ATOM 3449 C19 BX6 351 27.171 -33.490 19.175 0.250 2.040
+ATOM 3450 O6 BX6 351 28.416 -33.747 19.715 -0.650 1.550
+ATOM 3451 C20 BX6 351 26.362 -32.582 19.867 0.000 1.990
+ATOM 3452 C21 BX6 351 27.475 -35.140 17.267 0.400 1.870
+ATOM 3453 O7 BX6 351 26.946 -35.882 16.448 -0.400 1.550
+ATOM 3454 C22 BX6 351 28.916 -35.270 17.535 0.000 2.040
+ATOM 3455 C23 BX6 351 29.344 -36.371 18.289 0.250 2.040
+ATOM 3456 O8 BX6 351 28.427 -37.285 18.770 -0.650 1.550
+ATOM 3457 C24 BX6 351 30.703 -36.559 18.569 0.000 1.990
+ATOM 3458 C25 BX6 351 31.646 -35.633 18.114 0.000 1.990
+ATOM 3459 C26 BX6 351 31.224 -34.528 17.366 0.000 1.990
+ATOM 3460 C27 BX6 351 29.864 -34.340 17.054 0.000 2.040
+ATOM 3461 C28 BX6 351 29.480 -33.190 16.214 0.140 1.870
+ATOM 3462 O9 BX6 351 30.052 -32.107 16.355 -0.570 1.660
+ATOM 3463 O10 BX6 351 28.595 -33.344 15.376 -0.570 1.660
+ATOM 3464 H1 BX6 351 18.044 -35.081 27.714 0.400 0.760
+ATOM 3465 H2 BX6 351 22.142 -30.695 24.663 0.250 0.800
+ATOM 3466 H3 BX6 351 26.483 -30.339 23.572 0.350 0.800
+ATOM 3467 H4 BX6 351 25.537 -34.741 15.864 0.400 0.760
+ATOM 3468 H5 BX6 351 28.438 -33.485 20.628 0.400 0.760
+ATOM 3469 H6 BX6 351 28.878 -37.986 19.224 0.400 0.760
+ATOM 3470 H7 BX6 351 26.819 -29.545 24.959 0.350 0.800
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/bx6_7_lig_apbs.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/bx6_7_lig_apbs.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..9418798ccd75d861f3cfcdc634d3eab2744760f0
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/bx6_7_lig_apbs.pqr
@@ -0,0 +1,47 @@
+ATOM 3424 C1 BX6 351 22.758 -32.646 24.883 0.550 1.870
+ATOM 3425 C8 BX6 351 21.510 -33.006 25.576 0.000 2.040
+ATOM 3426 C9 BX6 351 21.396 -34.314 26.095 0.000 1.990
+ATOM 3427 C10 BX6 351 20.219 -34.702 26.754 0.000 1.990
+ATOM 3428 C11 BX6 351 19.169 -33.770 26.877 0.250 2.040
+ATOM 3429 O1 BX6 351 17.998 -34.158 27.496 -0.650 1.550
+ATOM 3430 C12 BX6 351 19.279 -32.456 26.383 0.000 1.990
+ATOM 3431 C13 BX6 351 20.457 -32.073 25.721 0.000 1.990
+ATOM 3432 O2 BX6 351 23.656 -33.453 24.670 -0.550 1.550
+ATOM 3433 N2 BX6 351 22.872 -31.357 24.491 -0.350 1.830
+ATOM 3434 N1 BX6 351 26.155 -29.614 24.198 -0.300 1.650
+ATOM 3435 C2 BX6 351 24.835 -29.952 24.746 0.300 2.235
+ATOM 3436 C3 BX6 351 24.113 -30.950 23.837 0.100 2.265
+ATOM 3437 C4 BX6 351 23.795 -30.459 22.416 0.250 2.265
+ATOM 3438 C5 BX6 351 23.954 -28.951 22.169 0.000 2.235
+ATOM 3439 C6 BX6 351 25.401 -28.443 22.138 0.000 2.235
+ATOM 3440 C7 BX6 351 26.083 -28.320 23.505 0.300 2.235
+ATOM 3441 O3 BX6 351 24.606 -31.211 21.456 -0.550 1.600
+ATOM 3442 C14 BX6 351 24.157 -31.482 20.238 0.700 1.870
+ATOM 3443 O4 BX6 351 23.102 -31.107 19.824 -0.400 1.520
+ATOM 3444 C15 BX6 351 25.053 -32.334 19.447 0.000 2.040
+ATOM 3445 C16 BX6 351 24.584 -32.927 18.272 0.000 1.990
+ATOM 3446 C17 BX6 351 25.397 -33.802 17.546 0.250 2.040
+ATOM 3447 O5 BX6 351 24.862 -34.331 16.386 -0.650 1.550
+ATOM 3448 C18 BX6 351 26.691 -34.119 18.005 0.000 2.040
+ATOM 3449 C19 BX6 351 27.171 -33.490 19.175 0.250 2.040
+ATOM 3450 O6 BX6 351 28.416 -33.747 19.715 -0.650 1.550
+ATOM 3451 C20 BX6 351 26.362 -32.582 19.867 0.000 1.990
+ATOM 3452 C21 BX6 351 27.475 -35.140 17.267 0.400 1.870
+ATOM 3453 O7 BX6 351 26.946 -35.882 16.448 -0.400 1.550
+ATOM 3454 C22 BX6 351 28.916 -35.270 17.535 0.000 2.040
+ATOM 3455 C23 BX6 351 29.344 -36.371 18.289 0.250 2.040
+ATOM 3456 O8 BX6 351 28.427 -37.285 18.770 -0.650 1.550
+ATOM 3457 C24 BX6 351 30.703 -36.559 18.569 0.000 1.990
+ATOM 3458 C25 BX6 351 31.646 -35.633 18.114 0.000 1.990
+ATOM 3459 C26 BX6 351 31.224 -34.528 17.366 0.000 1.990
+ATOM 3460 C27 BX6 351 29.864 -34.340 17.054 0.000 2.040
+ATOM 3461 C28 BX6 351 29.480 -33.190 16.214 0.140 1.870
+ATOM 3462 O9 BX6 351 30.052 -32.107 16.355 -0.570 1.660
+ATOM 3463 O10 BX6 351 28.595 -33.344 15.376 -0.570 1.660
+ATOM 3464 H1 BX6 351 18.044 -35.081 27.714 0.400 0.760
+ATOM 3465 H2 BX6 351 22.142 -30.695 24.663 0.250 0.800
+ATOM 3466 H3 BX6 351 26.483 -30.339 23.572 0.350 0.800
+ATOM 3467 H4 BX6 351 25.537 -34.741 15.864 0.400 0.760
+ATOM 3468 H5 BX6 351 28.438 -33.485 20.628 0.400 0.760
+ATOM 3469 H6 BX6 351 28.878 -37.986 19.224 0.400 0.760
+ATOM 3470 H7 BX6 351 26.819 -29.545 24.959 0.350 0.800
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/io.mc b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/io.mc
new file mode 100644
index 0000000000000000000000000000000000000000..ed0e48c556b9abd54c81c666074f2116ef4523e1
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pka-lig/io.mc
@@ -0,0 +1,3885 @@
+##############################################################################
+# MC-shell I/O capture file.
+# Creation Date and Time: Fri Apr 29 19:48:05 2022
+
+##############################################################################
+Hello world from PE 0
+Vnm_tstart: starting timer 26 (APBS WALL CLOCK)..
+NOsh_parseInput: Starting file parsing...
+NOsh: Parsing READ section
+NOsh: Storing molecule 0 path bx6_7_lig_apbs.pqr
+NOsh: Storing molecule 1 path bx6_7_apo_apbs.pqr
+NOsh: Storing molecule 2 path bx6_7_bin_apbs.pqr
+NOsh: Done parsing READ section
+NOsh: Done parsing READ section (nmol=3, ndiel=0, nkappa=0, ncharge=0, npot=0)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing glen...
+PBEparm_parseToken: trying glen...
+MGparm_parseToken: trying glen...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 1)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 2)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing glen...
+PBEparm_parseToken: trying glen...
+MGparm_parseToken: trying glen...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 3)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 4)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing glen...
+PBEparm_parseToken: trying glen...
+MGparm_parseToken: trying glen...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 5)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 6)
+NOsh: Parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing file (got QUIT)
+Valist_readPQR: Counted 47 atoms
+Valist_getStatistics: Max atom coordinate: (31.646, -28.32, 27.714)
+Valist_getStatistics: Min atom coordinate: (17.998, -37.986, 15.376)
+Valist_getStatistics: Molecule center: (24.822, -33.153, 21.545)
+Valist_readPQR: Counted 3423 atoms
+Valist_getStatistics: Max atom coordinate: (58.196, -5.676, 56.215)
+Valist_getStatistics: Min atom coordinate: (-0.258, -59.338, -2.171)
+Valist_getStatistics: Molecule center: (28.969, -32.507, 27.022)
+Valist_readPQR: Counted 3470 atoms
+Valist_getStatistics: Max atom coordinate: (58.196, -5.676, 56.215)
+Valist_getStatistics: Min atom coordinate: (-0.258, -59.338, -2.171)
+Valist_getStatistics: Molecule center: (28.969, -32.507, 27.022)
+NOsh_setupCalc: Mapping ELEC statement 0 (1) to calculation 0 (1)
+NOsh_setupCalc: Mapping ELEC statement 1 (2) to calculation 1 (2)
+NOsh_setupCalc: Mapping ELEC statement 2 (3) to calculation 2 (3)
+NOsh_setupCalc: Mapping ELEC statement 3 (4) to calculation 3 (4)
+NOsh_setupCalc: Mapping ELEC statement 4 (5) to calculation 4 (5)
+NOsh_setupCalc: Mapping ELEC statement 5 (6) to calculation 5 (6)
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 10.66
+Vpbe_ctor2: solute dimensions = 17.188 x 12.75 x 15.33
+Vpbe_ctor2: solute charge = 1.11022e-16
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 34 x 25 x 30 table
+Vclist_ctor2: Using 34 x 25 x 30 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (27.1806, 23.1986, 25.8706)
+Vclist_setupGrid: Grid lower corner = (11.2317, -44.7523, 8.6097)
+Vclist_assignAtoms: Have 74798 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.007830
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 3.680800e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 3.209600e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.428330e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 2.760070e-01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.561608e-01
+Vprtstp: contraction number = 1.561608e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 2.635948e-02
+Vprtstp: contraction number = 1.687971e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 5.542474e-03
+Vprtstp: contraction number = 2.102649e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.340700e-03
+Vprtstp: contraction number = 2.418956e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 3.477556e-04
+Vprtstp: contraction number = 2.593836e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 9.317708e-05
+Vprtstp: contraction number = 2.679384e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 2.538236e-05
+Vprtstp: contraction number = 2.724099e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 6.981938e-06
+Vprtstp: contraction number = 2.750705e-01
+Vprtstp: iteration = 9
+Vprtstp: relative residual = 1.932473e-06
+Vprtstp: contraction number = 2.767817e-01
+Vprtstp: iteration = 10
+Vprtstp: relative residual = 5.373027e-07
+Vprtstp: contraction number = 2.780389e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 7.505560e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 9.547570e-01
+Vpmg_setPart: lower corner = (-6.031, -67.507, -7.978)
+Vpmg_setPart: upper corner = (63.969, 2.493, 62.022)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.795090079491E+03 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 3.000000e-05
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 10.66
+Vpbe_ctor2: solute dimensions = 17.188 x 12.75 x 15.33
+Vpbe_ctor2: solute charge = 1.11022e-16
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 34 x 25 x 30 table
+Vclist_ctor2: Using 34 x 25 x 30 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (27.1806, 23.1986, 25.8706)
+Vclist_setupGrid: Grid lower corner = (11.2317, -44.7523, 8.6097)
+Vclist_assignAtoms: Have 74798 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_ctor2: Filling boundary with old solution!
+VPMG::focusFillBound -- New mesh mins = 12.822, -45.153, 9.545
+VPMG::focusFillBound -- New mesh maxs = 36.822, -21.153, 33.545
+VPMG::focusFillBound -- Old mesh mins = -6.031, -67.507, -7.978
+VPMG::focusFillBound -- Old mesh maxs = 63.969, 2.493, 62.022
+VPMG::extEnergy: energy flag = 1
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+VPMG::extEnergy: Finding extEnergy dimensions...
+VPMG::extEnergy Disj part lower corner = (12.822, -45.153, 9.545)
+VPMG::extEnergy Disj part upper corner = (36.822, -21.153, 33.545)
+VPMG::extEnergy Old lower corner = (-6.031, -67.507, -7.978)
+VPMG::extEnergy Old upper corner = (63.969, 2.493, 62.022)
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+VPMG::extEnergy: extQmEnergy = 0 kT
+VPMG::extEnergy: extQfEnergy = 0 kT
+VPMG::extEnergy: extDiEnergy = 0.123733 kT
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.007511
+Vpmg_fillco: done filling coefficient arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 5.090300e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.844800e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.261010e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 1.267725e+00
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 2.152775e-01
+Vprtstp: contraction number = 2.152775e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 4.384761e-02
+Vprtstp: contraction number = 2.036795e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.124430e-02
+Vprtstp: contraction number = 2.564405e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 3.283625e-03
+Vprtstp: contraction number = 2.920256e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.020513e-03
+Vprtstp: contraction number = 3.107884e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 3.270781e-04
+Vprtstp: contraction number = 3.205038e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.067625e-04
+Vprtstp: contraction number = 3.264128e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 3.528338e-05
+Vprtstp: contraction number = 3.304848e-01
+Vprtstp: iteration = 9
+Vprtstp: relative residual = 1.175639e-05
+Vprtstp: contraction number = 3.331991e-01
+Vprtstp: iteration = 10
+Vprtstp: relative residual = 3.942023e-06
+Vprtstp: contraction number = 3.353090e-01
+Vprtstp: iteration = 11
+Vprtstp: relative residual = 1.328976e-06
+Vprtstp: contraction number = 3.371305e-01
+Vprtstp: iteration = 12
+Vprtstp: relative residual = 4.496116e-07
+Vprtstp: contraction number = 3.383143e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 9.359300e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.118878e+00
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (12.822, -45.153, 9.545)
+Vpmg_setPart: actual maxima = (36.822, -21.153, 33.545)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 8.468794426258E+03 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 2.900000e-05
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 0.000000e+00
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 37.837
+Vpbe_ctor2: solute dimensions = 60.969 x 56.587 x 62.12
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 75 x 75 x 75 table
+Vclist_ctor2: Using 75 x 75 x 75 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (71.9866, 67.1946, 71.9186)
+Vclist_setupGrid: Grid lower corner = (-7.0243, -66.1043, -8.9373)
+Vclist_assignAtoms: Have 4597386 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 1.064438
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.180496e+00
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.692400e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.229040e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 3.554842e+00
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.188493e-01
+Vprtstp: contraction number = 1.188493e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 2.603258e-02
+Vprtstp: contraction number = 2.190386e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 8.003031e-03
+Vprtstp: contraction number = 3.074237e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 3.061875e-03
+Vprtstp: contraction number = 3.825894e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.362137e-03
+Vprtstp: contraction number = 4.448702e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 6.733788e-04
+Vprtstp: contraction number = 4.943547e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 3.564395e-04
+Vprtstp: contraction number = 5.293298e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 1.968360e-04
+Vprtstp: contraction number = 5.522285e-01
+Vprtstp: iteration = 9
+Vprtstp: relative residual = 1.117074e-04
+Vprtstp: contraction number = 5.675149e-01
+Vprtstp: iteration = 10
+Vprtstp: relative residual = 6.456085e-05
+Vprtstp: contraction number = 5.779461e-01
+Vprtstp: iteration = 11
+Vprtstp: relative residual = 3.782308e-05
+Vprtstp: contraction number = 5.858516e-01
+Vprtstp: iteration = 12
+Vprtstp: relative residual = 2.240640e-05
+Vprtstp: contraction number = 5.924003e-01
+Vprtstp: iteration = 13
+Vprtstp: relative residual = 1.339764e-05
+Vprtstp: contraction number = 5.979383e-01
+Vprtstp: iteration = 14
+Vprtstp: relative residual = 8.077626e-06
+Vprtstp: contraction number = 6.029139e-01
+Vprtstp: iteration = 15
+Vprtstp: relative residual = 4.906082e-06
+Vprtstp: contraction number = 6.073668e-01
+Vprtstp: iteration = 16
+Vprtstp: relative residual = 3.000131e-06
+Vprtstp: contraction number = 6.115126e-01
+Vprtstp: iteration = 17
+Vprtstp: relative residual = 1.845715e-06
+Vprtstp: contraction number = 6.152114e-01
+Vprtstp: iteration = 18
+Vprtstp: relative residual = 1.141886e-06
+Vprtstp: contraction number = 6.186689e-01
+Vprtstp: iteration = 19
+Vprtstp: relative residual = 7.101689e-07
+Vprtstp: contraction number = 6.219261e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 1.220333e+00
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.383940e+00
+Vpmg_setPart: lower corner = (-6.031, -67.507, -7.978)
+Vpmg_setPart: upper corner = (63.969, 2.493, 62.022)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.467100888191E+05 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 4.730000e-04
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 37.837
+Vpbe_ctor2: solute dimensions = 60.969 x 56.587 x 62.12
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 75 x 75 x 75 table
+Vclist_ctor2: Using 75 x 75 x 75 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (71.9866, 67.1946, 71.9186)
+Vclist_setupGrid: Grid lower corner = (-7.0243, -66.1043, -8.9373)
+Vclist_assignAtoms: Have 4597386 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_ctor2: Filling boundary with old solution!
+VPMG::focusFillBound -- New mesh mins = 12.822, -45.153, 9.545
+VPMG::focusFillBound -- New mesh maxs = 36.822, -21.153, 33.545
+VPMG::focusFillBound -- Old mesh mins = -6.031, -67.507, -7.978
+VPMG::focusFillBound -- Old mesh maxs = 63.969, 2.493, 62.022
+VPMG::extEnergy: energy flag = 1
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+VPMG::extEnergy: Finding extEnergy dimensions...
+VPMG::extEnergy Disj part lower corner = (12.822, -45.153, 9.545)
+VPMG::extEnergy Disj part upper corner = (36.822, -21.153, 33.545)
+VPMG::extEnergy Old lower corner = (-6.031, -67.507, -7.978)
+VPMG::extEnergy Old upper corner = (63.969, 2.493, 62.022)
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+VPMG::extEnergy: extQmEnergy = 0 kT
+VPMG::extEnergy: extQfEnergy = 119417 kT
+VPMG::extEnergy: extDiEnergy = 58605.1 kT
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 1.057590
+Vpmg_fillco: done filling coefficient arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.206451e+00
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.777100e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.217590e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 6.158450e+00
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.393577e-01
+Vprtstp: contraction number = 1.393577e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 2.261710e-02
+Vprtstp: contraction number = 1.622954e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 5.074922e-03
+Vprtstp: contraction number = 2.243843e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.431536e-03
+Vprtstp: contraction number = 2.820804e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 4.548334e-04
+Vprtstp: contraction number = 3.177240e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.562209e-04
+Vprtstp: contraction number = 3.434684e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 5.774129e-05
+Vprtstp: contraction number = 3.696131e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 2.300163e-05
+Vprtstp: contraction number = 3.983567e-01
+Vprtstp: iteration = 9
+Vprtstp: relative residual = 9.840726e-06
+Vprtstp: contraction number = 4.278273e-01
+Vprtstp: iteration = 10
+Vprtstp: relative residual = 4.481468e-06
+Vprtstp: contraction number = 4.554001e-01
+Vprtstp: iteration = 11
+Vprtstp: relative residual = 2.149433e-06
+Vprtstp: contraction number = 4.796270e-01
+Vprtstp: iteration = 12
+Vprtstp: relative residual = 1.074713e-06
+Vprtstp: contraction number = 4.999984e-01
+Vprtstp: iteration = 13
+Vprtstp: relative residual = 5.553244e-07
+Vprtstp: contraction number = 5.167187e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 8.527910e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.021777e+00
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (12.822, -45.153, 9.545)
+Vpmg_setPart: actual maxima = (36.822, -21.153, 33.545)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 2.427017897319E+05 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 2.010000e-04
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 37.837
+Vpbe_ctor2: solute dimensions = 60.969 x 56.587 x 62.12
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 75 x 75 x 75 table
+Vclist_ctor2: Using 75 x 75 x 75 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (71.9866, 67.1946, 71.9186)
+Vclist_setupGrid: Grid lower corner = (-7.0243, -66.1043, -8.9373)
+Vclist_assignAtoms: Have 4658719 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 1.131340
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.249629e+00
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 1.576700e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.209060e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 8.426157e+00
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.189544e-01
+Vprtstp: contraction number = 1.189544e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 2.621784e-02
+Vprtstp: contraction number = 2.204024e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 8.120576e-03
+Vprtstp: contraction number = 3.097347e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 3.133404e-03
+Vprtstp: contraction number = 3.858598e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.404790e-03
+Vprtstp: contraction number = 4.483272e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 6.985863e-04
+Vprtstp: contraction number = 4.972887e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 3.710690e-04
+Vprtstp: contraction number = 5.311713e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 2.052587e-04
+Vprtstp: contraction number = 5.531550e-01
+Vprtstp: iteration = 9
+Vprtstp: relative residual = 1.165220e-04
+Vprtstp: contraction number = 5.676836e-01
+Vprtstp: iteration = 10
+Vprtstp: relative residual = 6.731176e-05
+Vprtstp: contraction number = 5.776743e-01
+Vprtstp: iteration = 11
+Vprtstp: relative residual = 3.939599e-05
+Vprtstp: contraction number = 5.852765e-01
+Vprtstp: iteration = 12
+Vprtstp: relative residual = 2.330659e-05
+Vprtstp: contraction number = 5.915979e-01
+Vprtstp: iteration = 13
+Vprtstp: relative residual = 1.391297e-05
+Vprtstp: contraction number = 5.969546e-01
+Vprtstp: iteration = 14
+Vprtstp: relative residual = 8.372184e-06
+Vprtstp: contraction number = 6.017537e-01
+Vprtstp: iteration = 15
+Vprtstp: relative residual = 5.074590e-06
+Vprtstp: contraction number = 6.061249e-01
+Vprtstp: iteration = 16
+Vprtstp: relative residual = 3.096629e-06
+Vprtstp: contraction number = 6.102225e-01
+Vprtstp: iteration = 17
+Vprtstp: relative residual = 1.900920e-06
+Vprtstp: contraction number = 6.138674e-01
+Vprtstp: iteration = 18
+Vprtstp: relative residual = 1.173454e-06
+Vprtstp: contraction number = 6.173088e-01
+Vprtstp: iteration = 19
+Vprtstp: relative residual = 7.281097e-07
+Vprtstp: contraction number = 6.204841e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 1.220066e+00
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.378043e+00
+Vpmg_setPart: lower corner = (-6.031, -67.507, -7.978)
+Vpmg_setPart: upper corner = (63.969, 2.493, 62.022)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.485227452845E+05 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 4.290000e-04
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 37.837
+Vpbe_ctor2: solute dimensions = 60.969 x 56.587 x 62.12
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 75 x 75 x 75 table
+Vclist_ctor2: Using 75 x 75 x 75 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (71.9866, 67.1946, 71.9186)
+Vclist_setupGrid: Grid lower corner = (-7.0243, -66.1043, -8.9373)
+Vclist_assignAtoms: Have 4658719 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_ctor2: Filling boundary with old solution!
+VPMG::focusFillBound -- New mesh mins = 12.822, -45.153, 9.545
+VPMG::focusFillBound -- New mesh maxs = 36.822, -21.153, 33.545
+VPMG::focusFillBound -- Old mesh mins = -6.031, -67.507, -7.978
+VPMG::focusFillBound -- Old mesh maxs = 63.969, 2.493, 62.022
+VPMG::extEnergy: energy flag = 1
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+VPMG::extEnergy: Finding extEnergy dimensions...
+VPMG::extEnergy Disj part lower corner = (12.822, -45.153, 9.545)
+VPMG::extEnergy Disj part upper corner = (36.822, -21.153, 33.545)
+VPMG::extEnergy Old lower corner = (-6.031, -67.507, -7.978)
+VPMG::extEnergy Old upper corner = (63.969, 2.493, 62.022)
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+VPMG::extEnergy: extQmEnergy = 0 kT
+VPMG::extEnergy: extQfEnergy = 119415 kT
+VPMG::extEnergy: extDiEnergy = 58604.6 kT
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 1.103416
+Vpmg_fillco: done filling coefficient arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.237358e+00
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.798500e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.284280e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 1.106758e+01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.423446e-01
+Vprtstp: contraction number = 1.423446e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 2.344491e-02
+Vprtstp: contraction number = 1.647053e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 5.319647e-03
+Vprtstp: contraction number = 2.268999e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.511080e-03
+Vprtstp: contraction number = 2.840564e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 4.833711e-04
+Vprtstp: contraction number = 3.198846e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.674708e-04
+Vprtstp: contraction number = 3.464643e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 6.252671e-05
+Vprtstp: contraction number = 3.733588e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 2.517365e-05
+Vprtstp: contraction number = 4.026064e-01
+Vprtstp: iteration = 9
+Vprtstp: relative residual = 1.087617e-05
+Vprtstp: contraction number = 4.320457e-01
+Vprtstp: iteration = 10
+Vprtstp: relative residual = 4.991585e-06
+Vprtstp: contraction number = 4.589470e-01
+Vprtstp: iteration = 11
+Vprtstp: relative residual = 2.406109e-06
+Vprtstp: contraction number = 4.820331e-01
+Vprtstp: iteration = 12
+Vprtstp: relative residual = 1.206020e-06
+Vprtstp: contraction number = 5.012326e-01
+Vprtstp: iteration = 13
+Vprtstp: relative residual = 6.232432e-07
+Vprtstp: contraction number = 5.167767e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 8.599280e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.036159e+00
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (12.822, -45.153, 9.545)
+Vpmg_setPart: actual maxima = (36.822, -21.153, 33.545)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 2.511771058265E+05 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 2.250000e-04
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+printEnergy: Performing global reduction (sum)
+Vcom_reduce: Not compiled with MPI, doing simple copy.
+Vnm_tstop: stopping timer 26 (APBS WALL CLOCK). CPU TIME = 1.195328e+01
+##############################################################################
+# MC-shell I/O capture file.
+# Creation Date and Time: Fri Apr 29 19:48:17 2022
+
+##############################################################################
+Hello world from PE 0
+Vnm_tstart: starting timer 26 (APBS WALL CLOCK)..
+NOsh_parseInput: Starting file parsing...
+NOsh: Parsing READ section
+NOsh: Storing molecule 0 path bx6_7_lig_apbs.pqr
+NOsh: Storing molecule 1 path bx6_7_apo_apbs.pqr
+NOsh: Storing molecule 2 path bx6_7_bin_apbs.pqr
+NOsh: Done parsing READ section
+NOsh: Done parsing READ section (nmol=3, ndiel=0, nkappa=0, ncharge=0, npot=0)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing glen...
+PBEparm_parseToken: trying glen...
+MGparm_parseToken: trying glen...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 1)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 2)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing glen...
+PBEparm_parseToken: trying glen...
+MGparm_parseToken: trying glen...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 3)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 4)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing glen...
+PBEparm_parseToken: trying glen...
+MGparm_parseToken: trying glen...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 5)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 6)
+NOsh: Parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing file (got QUIT)
+Valist_readPQR: Counted 47 atoms
+Valist_getStatistics: Max atom coordinate: (31.646, -28.32, 27.714)
+Valist_getStatistics: Min atom coordinate: (17.998, -37.986, 15.376)
+Valist_getStatistics: Molecule center: (24.822, -33.153, 21.545)
+Valist_readPQR: Counted 3423 atoms
+Valist_getStatistics: Max atom coordinate: (58.196, -5.676, 56.215)
+Valist_getStatistics: Min atom coordinate: (-0.258, -59.338, -2.171)
+Valist_getStatistics: Molecule center: (28.969, -32.507, 27.022)
+Valist_readPQR: Counted 3470 atoms
+Valist_getStatistics: Max atom coordinate: (58.196, -5.676, 56.215)
+Valist_getStatistics: Min atom coordinate: (-0.258, -59.338, -2.171)
+Valist_getStatistics: Molecule center: (28.969, -32.507, 27.022)
+NOsh_setupCalc: Mapping ELEC statement 0 (1) to calculation 0 (1)
+NOsh_setupCalc: Mapping ELEC statement 1 (2) to calculation 1 (2)
+NOsh_setupCalc: Mapping ELEC statement 2 (3) to calculation 2 (3)
+NOsh_setupCalc: Mapping ELEC statement 3 (4) to calculation 3 (4)
+NOsh_setupCalc: Mapping ELEC statement 4 (5) to calculation 4 (5)
+NOsh_setupCalc: Mapping ELEC statement 5 (6) to calculation 5 (6)
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 10.66
+Vpbe_ctor2: solute dimensions = 17.188 x 12.75 x 15.33
+Vpbe_ctor2: solute charge = 1.11022e-16
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 34 x 25 x 30 table
+Vclist_ctor2: Using 34 x 25 x 30 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (27.1806, 23.1986, 25.8706)
+Vclist_setupGrid: Grid lower corner = (11.2317, -44.7523, 8.6097)
+Vclist_assignAtoms: Have 74798 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.008828
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.458770e-01
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.928900e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.263890e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 3.614670e-01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.452428e-01
+Vprtstp: contraction number = 1.452428e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.960681e-02
+Vprtstp: contraction number = 1.349934e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 2.881906e-03
+Vprtstp: contraction number = 1.469849e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 4.489758e-04
+Vprtstp: contraction number = 1.557913e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 7.304550e-05
+Vprtstp: contraction number = 1.626936e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.229494e-05
+Vprtstp: contraction number = 1.683190e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 2.126022e-06
+Vprtstp: contraction number = 1.729184e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 3.755158e-07
+Vprtstp: contraction number = 1.766283e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 6.258400e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 8.035260e-01
+Vpmg_setPart: lower corner = (-6.031, -67.507, -7.978)
+Vpmg_setPart: upper corner = (63.969, 2.493, 62.022)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.796545857614E+03 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 3.100000e-05
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 10.66
+Vpbe_ctor2: solute dimensions = 17.188 x 12.75 x 15.33
+Vpbe_ctor2: solute charge = 1.11022e-16
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 34 x 25 x 30 table
+Vclist_ctor2: Using 34 x 25 x 30 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (27.1806, 23.1986, 25.8706)
+Vclist_setupGrid: Grid lower corner = (11.2317, -44.7523, 8.6097)
+Vclist_assignAtoms: Have 74798 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_ctor2: Filling boundary with old solution!
+VPMG::focusFillBound -- New mesh mins = 12.822, -45.153, 9.545
+VPMG::focusFillBound -- New mesh maxs = 36.822, -21.153, 33.545
+VPMG::focusFillBound -- Old mesh mins = -6.031, -67.507, -7.978
+VPMG::focusFillBound -- Old mesh maxs = 63.969, 2.493, 62.022
+VPMG::extEnergy: energy flag = 1
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+VPMG::extEnergy: Finding extEnergy dimensions...
+VPMG::extEnergy Disj part lower corner = (12.822, -45.153, 9.545)
+VPMG::extEnergy Disj part upper corner = (36.822, -21.153, 33.545)
+VPMG::extEnergy Old lower corner = (-6.031, -67.507, -7.978)
+VPMG::extEnergy Old upper corner = (63.969, 2.493, 62.022)
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+VPMG::extEnergy: extQmEnergy = 0 kT
+VPMG::extEnergy: extQfEnergy = 0 kT
+VPMG::extEnergy: extDiEnergy = 0.131443 kT
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.008489
+Vpmg_fillco: done filling coefficient arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.638510e-01
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.810700e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.275070e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 1.336435e+00
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.793309e-01
+Vprtstp: contraction number = 1.793309e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 2.460077e-02
+Vprtstp: contraction number = 1.371809e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 3.633530e-03
+Vprtstp: contraction number = 1.476999e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 5.840755e-04
+Vprtstp: contraction number = 1.607460e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.003090e-04
+Vprtstp: contraction number = 1.717397e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.805900e-05
+Vprtstp: contraction number = 1.800338e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 3.360443e-06
+Vprtstp: contraction number = 1.860813e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 6.400789e-07
+Vprtstp: contraction number = 1.904746e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 6.334320e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 8.112030e-01
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (12.822, -45.153, 9.545)
+Vpmg_setPart: actual maxima = (36.822, -21.153, 33.545)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 8.475324562943E+03 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 3.200000e-05
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 37.837
+Vpbe_ctor2: solute dimensions = 60.969 x 56.587 x 62.12
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 75 x 75 x 75 table
+Vclist_ctor2: Using 75 x 75 x 75 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (71.9866, 67.1946, 71.9186)
+Vclist_setupGrid: Grid lower corner = (-7.0243, -66.1043, -8.9373)
+Vclist_assignAtoms: Have 4597386 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 1.057996
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.223404e+00
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.715900e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.218370e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 3.363002e+00
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 9.027357e-02
+Vprtstp: contraction number = 9.027357e-02
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.148341e-02
+Vprtstp: contraction number = 1.272068e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.637197e-03
+Vprtstp: contraction number = 1.425706e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 2.538299e-04
+Vprtstp: contraction number = 1.550394e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 4.251865e-05
+Vprtstp: contraction number = 1.675084e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 7.729557e-06
+Vprtstp: contraction number = 1.817922e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.545186e-06
+Vprtstp: contraction number = 1.999061e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 3.371519e-07
+Vprtstp: contraction number = 2.181950e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 5.150810e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 6.778980e-01
+Vpmg_setPart: lower corner = (-6.031, -67.507, -7.978)
+Vpmg_setPart: upper corner = (63.969, 2.493, 62.022)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.474786197493E+05 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 4.690000e-04
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 37.837
+Vpbe_ctor2: solute dimensions = 60.969 x 56.587 x 62.12
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 75 x 75 x 75 table
+Vclist_ctor2: Using 75 x 75 x 75 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (71.9866, 67.1946, 71.9186)
+Vclist_setupGrid: Grid lower corner = (-7.0243, -66.1043, -8.9373)
+Vclist_assignAtoms: Have 4597386 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_ctor2: Filling boundary with old solution!
+VPMG::focusFillBound -- New mesh mins = 12.822, -45.153, 9.545
+VPMG::focusFillBound -- New mesh maxs = 36.822, -21.153, 33.545
+VPMG::focusFillBound -- Old mesh mins = -6.031, -67.507, -7.978
+VPMG::focusFillBound -- Old mesh maxs = 63.969, 2.493, 62.022
+VPMG::extEnergy: energy flag = 1
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+VPMG::extEnergy: Finding extEnergy dimensions...
+VPMG::extEnergy Disj part lower corner = (12.822, -45.153, 9.545)
+VPMG::extEnergy Disj part upper corner = (36.822, -21.153, 33.545)
+VPMG::extEnergy Old lower corner = (-6.031, -67.507, -7.978)
+VPMG::extEnergy Old upper corner = (63.969, 2.493, 62.022)
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+VPMG::extEnergy: extQmEnergy = 0 kT
+VPMG::extEnergy: extQfEnergy = 120029 kT
+VPMG::extEnergy: extDiEnergy = 58911.7 kT
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 1.064550
+Vpmg_fillco: done filling coefficient arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.272135e+00
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.734800e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.248470e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 5.324514e+00
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.164650e-01
+Vprtstp: contraction number = 1.164650e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.301307e-02
+Vprtstp: contraction number = 1.117338e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.609670e-03
+Vprtstp: contraction number = 1.236964e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 2.258938e-04
+Vprtstp: contraction number = 1.403355e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 3.606603e-05
+Vprtstp: contraction number = 1.596592e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 6.317596e-06
+Vprtstp: contraction number = 1.751675e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.167167e-06
+Vprtstp: contraction number = 1.847486e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 2.216013e-07
+Vprtstp: contraction number = 1.898626e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 5.199000e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 6.864370e-01
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (12.822, -45.153, 9.545)
+Vpmg_setPart: actual maxima = (36.822, -21.153, 33.545)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 2.434258164340E+05 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 2.050000e-04
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 37.837
+Vpbe_ctor2: solute dimensions = 60.969 x 56.587 x 62.12
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 75 x 75 x 75 table
+Vclist_ctor2: Using 75 x 75 x 75 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (71.9866, 67.1946, 71.9186)
+Vclist_setupGrid: Grid lower corner = (-7.0243, -66.1043, -8.9373)
+Vclist_assignAtoms: Have 4658719 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 1.142042
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.320861e+00
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 1.629500e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.218700e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 7.325678e+00
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 8.976616e-02
+Vprtstp: contraction number = 8.976616e-02
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.140773e-02
+Vprtstp: contraction number = 1.270827e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.625864e-03
+Vprtstp: contraction number = 1.425231e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 2.525794e-04
+Vprtstp: contraction number = 1.553508e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 4.266242e-05
+Vprtstp: contraction number = 1.689070e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 7.897155e-06
+Vprtstp: contraction number = 1.851080e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.610068e-06
+Vprtstp: contraction number = 2.038795e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 3.565510e-07
+Vprtstp: contraction number = 2.214509e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 5.394750e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 6.920580e-01
+Vpmg_setPart: lower corner = (-6.031, -67.507, -7.978)
+Vpmg_setPart: upper corner = (63.969, 2.493, 62.022)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.493215172512E+05 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 5.000000e-04
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 2.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 37.837
+Vpbe_ctor2: solute dimensions = 60.969 x 56.587 x 62.12
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 75 x 75 x 75 table
+Vclist_ctor2: Using 75 x 75 x 75 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (71.9866, 67.1946, 71.9186)
+Vclist_setupGrid: Grid lower corner = (-7.0243, -66.1043, -8.9373)
+Vclist_assignAtoms: Have 4658719 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_ctor2: Filling boundary with old solution!
+VPMG::focusFillBound -- New mesh mins = 12.822, -45.153, 9.545
+VPMG::focusFillBound -- New mesh maxs = 36.822, -21.153, 33.545
+VPMG::focusFillBound -- Old mesh mins = -6.031, -67.507, -7.978
+VPMG::focusFillBound -- Old mesh maxs = 63.969, 2.493, 62.022
+VPMG::extEnergy: energy flag = 1
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+VPMG::extEnergy: Finding extEnergy dimensions...
+VPMG::extEnergy Disj part lower corner = (12.822, -45.153, 9.545)
+VPMG::extEnergy Disj part upper corner = (36.822, -21.153, 33.545)
+VPMG::extEnergy Old lower corner = (-6.031, -67.507, -7.978)
+VPMG::extEnergy Old upper corner = (63.969, 2.493, 62.022)
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+VPMG::extEnergy: extQmEnergy = 0 kT
+VPMG::extEnergy: extQfEnergy = 120027 kT
+VPMG::extEnergy: extDiEnergy = 58911 kT
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 1.129231
+Vpmg_fillco: done filling coefficient arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.321855e+00
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.722100e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.278200e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 9.363987e+00
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.180177e-01
+Vprtstp: contraction number = 1.180177e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.322062e-02
+Vprtstp: contraction number = 1.120224e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.635848e-03
+Vprtstp: contraction number = 1.237345e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 2.291160e-04
+Vprtstp: contraction number = 1.400595e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 3.645865e-05
+Vprtstp: contraction number = 1.591275e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 6.340551e-06
+Vprtstp: contraction number = 1.739107e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.163103e-06
+Vprtstp: contraction number = 1.834388e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 2.205019e-07
+Vprtstp: contraction number = 1.895807e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 5.305480e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 7.001910e-01
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (12.822, -45.153, 9.545)
+Vpmg_setPart: actual maxima = (36.822, -21.153, 33.545)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 2.519180536568E+05 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 2.340000e-04
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+printEnergy: Performing global reduction (sum)
+Vcom_reduce: Not compiled with MPI, doing simple copy.
+Vnm_tstop: stopping timer 26 (APBS WALL CLOCK). CPU TIME = 9.919524e+00
+##############################################################################
+# MC-shell I/O capture file.
+# Creation Date and Time: Fri Apr 29 19:48:27 2022
+
+##############################################################################
+Hello world from PE 0
+Vnm_tstart: starting timer 26 (APBS WALL CLOCK)..
+NOsh_parseInput: Starting file parsing...
+NOsh: Parsing READ section
+NOsh: Storing molecule 0 path bx6_7_lig_apbs.pqr
+NOsh: Storing molecule 1 path bx6_7_apo_apbs.pqr
+NOsh: Storing molecule 2 path bx6_7_bin_apbs.pqr
+NOsh: Done parsing READ section
+NOsh: Done parsing READ section (nmol=3, ndiel=0, nkappa=0, ncharge=0, npot=0)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing glen...
+PBEparm_parseToken: trying glen...
+MGparm_parseToken: trying glen...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 1)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 2)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing glen...
+PBEparm_parseToken: trying glen...
+MGparm_parseToken: trying glen...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 3)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 4)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing glen...
+PBEparm_parseToken: trying glen...
+MGparm_parseToken: trying glen...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 5)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 6)
+NOsh: Parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing file (got QUIT)
+Valist_readPQR: Counted 47 atoms
+Valist_getStatistics: Max atom coordinate: (31.646, -28.32, 27.714)
+Valist_getStatistics: Min atom coordinate: (17.998, -37.986, 15.376)
+Valist_getStatistics: Molecule center: (24.822, -33.153, 21.545)
+Valist_readPQR: Counted 3423 atoms
+Valist_getStatistics: Max atom coordinate: (58.196, -5.676, 56.215)
+Valist_getStatistics: Min atom coordinate: (-0.258, -59.338, -2.171)
+Valist_getStatistics: Molecule center: (28.969, -32.507, 27.022)
+Valist_readPQR: Counted 3470 atoms
+Valist_getStatistics: Max atom coordinate: (58.196, -5.676, 56.215)
+Valist_getStatistics: Min atom coordinate: (-0.258, -59.338, -2.171)
+Valist_getStatistics: Molecule center: (28.969, -32.507, 27.022)
+NOsh_setupCalc: Mapping ELEC statement 0 (1) to calculation 0 (1)
+NOsh_setupCalc: Mapping ELEC statement 1 (2) to calculation 1 (2)
+NOsh_setupCalc: Mapping ELEC statement 2 (3) to calculation 2 (3)
+NOsh_setupCalc: Mapping ELEC statement 3 (4) to calculation 3 (4)
+NOsh_setupCalc: Mapping ELEC statement 4 (5) to calculation 4 (5)
+NOsh_setupCalc: Mapping ELEC statement 5 (6) to calculation 5 (6)
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 10.66
+Vpbe_ctor2: solute dimensions = 17.188 x 12.75 x 15.33
+Vpbe_ctor2: solute charge = 1.11022e-16
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 34 x 25 x 30 table
+Vclist_ctor2: Using 34 x 25 x 30 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (27.1806, 23.1986, 25.8706)
+Vclist_setupGrid: Grid lower corner = (11.2317, -44.7523, 8.6097)
+Vclist_assignAtoms: Have 74798 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.007019
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 5.184400e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.843800e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.261790e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 2.729710e-01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.599213e-01
+Vprtstp: contraction number = 1.599213e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 2.794103e-02
+Vprtstp: contraction number = 1.747174e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 6.314347e-03
+Vprtstp: contraction number = 2.259883e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.653894e-03
+Vprtstp: contraction number = 2.619263e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 4.634697e-04
+Vprtstp: contraction number = 2.802294e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.338068e-04
+Vprtstp: contraction number = 2.887068e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 3.918464e-05
+Vprtstp: contraction number = 2.928448e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 1.156581e-05
+Vprtstp: contraction number = 2.951619e-01
+Vprtstp: iteration = 9
+Vprtstp: relative residual = 3.427555e-06
+Vprtstp: contraction number = 2.963523e-01
+Vprtstp: iteration = 10
+Vprtstp: relative residual = 1.017970e-06
+Vprtstp: contraction number = 2.969958e-01
+Vprtstp: iteration = 11
+Vprtstp: relative residual = 3.027030e-07
+Vprtstp: contraction number = 2.973596e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 8.354800e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.018678e+00
+Vpmg_setPart: lower corner = (-6.031, -67.507, -7.978)
+Vpmg_setPart: upper corner = (63.969, 2.493, 62.022)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.810710599589E+03 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 3.000000e-05
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 10.66
+Vpbe_ctor2: solute dimensions = 17.188 x 12.75 x 15.33
+Vpbe_ctor2: solute charge = 1.11022e-16
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 34 x 25 x 30 table
+Vclist_ctor2: Using 34 x 25 x 30 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (27.1806, 23.1986, 25.8706)
+Vclist_setupGrid: Grid lower corner = (11.2317, -44.7523, 8.6097)
+Vclist_assignAtoms: Have 74798 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_ctor2: Filling boundary with old solution!
+VPMG::focusFillBound -- New mesh mins = 12.822, -45.153, 9.545
+VPMG::focusFillBound -- New mesh maxs = 36.822, -21.153, 33.545
+VPMG::focusFillBound -- Old mesh mins = -6.031, -67.507, -7.978
+VPMG::focusFillBound -- Old mesh maxs = 63.969, 2.493, 62.022
+VPMG::extEnergy: energy flag = 1
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+VPMG::extEnergy: Finding extEnergy dimensions...
+VPMG::extEnergy Disj part lower corner = (12.822, -45.153, 9.545)
+VPMG::extEnergy Disj part upper corner = (36.822, -21.153, 33.545)
+VPMG::extEnergy Old lower corner = (-6.031, -67.507, -7.978)
+VPMG::extEnergy Old upper corner = (63.969, 2.493, 62.022)
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+VPMG::extEnergy: extQmEnergy = 0 kT
+VPMG::extEnergy: extQfEnergy = 0 kT
+VPMG::extEnergy: extDiEnergy = 0.127039 kT
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.006789
+Vpmg_fillco: done filling coefficient arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 2.660870e-01
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.752000e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.250430e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 1.563296e+00
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 2.128592e-01
+Vprtstp: contraction number = 2.128592e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 4.299555e-02
+Vprtstp: contraction number = 2.019906e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.109945e-02
+Vprtstp: contraction number = 2.581535e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 3.272219e-03
+Vprtstp: contraction number = 2.948091e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.022882e-03
+Vprtstp: contraction number = 3.125956e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 3.294185e-04
+Vprtstp: contraction number = 3.220495e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.080953e-04
+Vprtstp: contraction number = 3.281398e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 3.584980e-05
+Vprtstp: contraction number = 3.316499e-01
+Vprtstp: iteration = 9
+Vprtstp: relative residual = 1.199788e-05
+Vprtstp: contraction number = 3.346708e-01
+Vprtstp: iteration = 10
+Vprtstp: relative residual = 4.040262e-06
+Vprtstp: contraction number = 3.367480e-01
+Vprtstp: iteration = 11
+Vprtstp: relative residual = 1.365284e-06
+Vprtstp: contraction number = 3.379196e-01
+Vprtstp: iteration = 12
+Vprtstp: relative residual = 4.626034e-07
+Vprtstp: contraction number = 3.388332e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 8.954610e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.077554e+00
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (12.822, -45.153, 9.545)
+Vpmg_setPart: actual maxima = (36.822, -21.153, 33.545)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 8.488596110069E+03 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 3.100000e-05
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 37.837
+Vpbe_ctor2: solute dimensions = 60.969 x 56.587 x 62.12
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 75 x 75 x 75 table
+Vclist_ctor2: Using 75 x 75 x 75 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (71.9866, 67.1946, 71.9186)
+Vclist_setupGrid: Grid lower corner = (-7.0243, -66.1043, -8.9373)
+Vclist_assignAtoms: Have 4597386 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.773008
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.211450e+00
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.767500e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.218100e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 3.846928e+00
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.008467e-01
+Vprtstp: contraction number = 1.008467e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.715940e-02
+Vprtstp: contraction number = 1.701534e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 3.759168e-03
+Vprtstp: contraction number = 2.190734e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 9.679837e-04
+Vprtstp: contraction number = 2.574995e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 2.657188e-04
+Vprtstp: contraction number = 2.745075e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 7.495342e-05
+Vprtstp: contraction number = 2.820780e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 2.344848e-05
+Vprtstp: contraction number = 3.128407e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 8.395487e-06
+Vprtstp: contraction number = 3.580398e-01
+Vprtstp: iteration = 9
+Vprtstp: relative residual = 3.367468e-06
+Vprtstp: contraction number = 4.011046e-01
+Vprtstp: iteration = 10
+Vprtstp: relative residual = 1.434965e-06
+Vprtstp: contraction number = 4.261259e-01
+Vprtstp: iteration = 11
+Vprtstp: relative residual = 6.351498e-07
+Vprtstp: contraction number = 4.426237e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 7.123790e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 8.821770e-01
+Vpmg_setPart: lower corner = (-6.031, -67.507, -7.978)
+Vpmg_setPart: upper corner = (63.969, 2.493, 62.022)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.502732517701E+05 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 4.550000e-04
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 37.837
+Vpbe_ctor2: solute dimensions = 60.969 x 56.587 x 62.12
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 75 x 75 x 75 table
+Vclist_ctor2: Using 75 x 75 x 75 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (71.9866, 67.1946, 71.9186)
+Vclist_setupGrid: Grid lower corner = (-7.0243, -66.1043, -8.9373)
+Vclist_assignAtoms: Have 4597386 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_ctor2: Filling boundary with old solution!
+VPMG::focusFillBound -- New mesh mins = 12.822, -45.153, 9.545
+VPMG::focusFillBound -- New mesh maxs = 36.822, -21.153, 33.545
+VPMG::focusFillBound -- Old mesh mins = -6.031, -67.507, -7.978
+VPMG::focusFillBound -- Old mesh maxs = 63.969, 2.493, 62.022
+VPMG::extEnergy: energy flag = 1
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+VPMG::extEnergy: Finding extEnergy dimensions...
+VPMG::extEnergy Disj part lower corner = (12.822, -45.153, 9.545)
+VPMG::extEnergy Disj part upper corner = (36.822, -21.153, 33.545)
+VPMG::extEnergy Old lower corner = (-6.031, -67.507, -7.978)
+VPMG::extEnergy Old upper corner = (63.969, 2.493, 62.022)
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+VPMG::extEnergy: extQmEnergy = 0 kT
+VPMG::extEnergy: extQfEnergy = 122258 kT
+VPMG::extEnergy: extDiEnergy = 60015.6 kT
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.774768
+Vpmg_fillco: done filling coefficient arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.317501e+00
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.747100e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.219680e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 6.056018e+00
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.444678e-01
+Vprtstp: contraction number = 1.444678e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 2.048703e-02
+Vprtstp: contraction number = 1.418104e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 3.963543e-03
+Vprtstp: contraction number = 1.934660e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.038912e-03
+Vprtstp: contraction number = 2.621169e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 3.171621e-04
+Vprtstp: contraction number = 3.052830e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.036546e-04
+Vprtstp: contraction number = 3.268189e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 3.520103e-05
+Vprtstp: contraction number = 3.395994e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 1.221325e-05
+Vprtstp: contraction number = 3.469572e-01
+Vprtstp: iteration = 9
+Vprtstp: relative residual = 4.278054e-06
+Vprtstp: contraction number = 3.502797e-01
+Vprtstp: iteration = 10
+Vprtstp: relative residual = 1.520619e-06
+Vprtstp: contraction number = 3.554465e-01
+Vprtstp: iteration = 11
+Vprtstp: relative residual = 5.554489e-07
+Vprtstp: contraction number = 3.652782e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 7.038360e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 8.751420e-01
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (12.822, -45.153, 9.545)
+Vpmg_setPart: actual maxima = (36.822, -21.153, 33.545)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 2.462158714651E+05 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 2.130000e-04
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 37.837
+Vpbe_ctor2: solute dimensions = 60.969 x 56.587 x 62.12
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 75 x 75 x 75 table
+Vclist_ctor2: Using 75 x 75 x 75 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (71.9866, 67.1946, 71.9186)
+Vclist_setupGrid: Grid lower corner = (-7.0243, -66.1043, -8.9373)
+Vclist_assignAtoms: Have 4658719 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.775594
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.201637e+00
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 1.507300e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.176020e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 8.121441e+00
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 9.951095e-02
+Vprtstp: contraction number = 9.951095e-02
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.673997e-02
+Vprtstp: contraction number = 1.682224e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 3.625827e-03
+Vprtstp: contraction number = 2.165970e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 9.245154e-04
+Vprtstp: contraction number = 2.549805e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 2.521002e-04
+Vprtstp: contraction number = 2.726837e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 7.067138e-05
+Vprtstp: contraction number = 2.803305e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 2.190008e-05
+Vprtstp: contraction number = 3.098861e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 7.737337e-06
+Vprtstp: contraction number = 3.533018e-01
+Vprtstp: iteration = 9
+Vprtstp: relative residual = 3.074107e-06
+Vprtstp: contraction number = 3.973081e-01
+Vprtstp: iteration = 10
+Vprtstp: relative residual = 1.298337e-06
+Vprtstp: contraction number = 4.223462e-01
+Vprtstp: iteration = 11
+Vprtstp: relative residual = 5.734047e-07
+Vprtstp: contraction number = 4.416455e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 7.117840e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 8.641100e-01
+Vpmg_setPart: lower corner = (-6.031, -67.507, -7.978)
+Vpmg_setPart: upper corner = (63.969, 2.493, 62.022)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.522103263384E+05 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 4.260000e-04
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 37.837
+Vpbe_ctor2: solute dimensions = 60.969 x 56.587 x 62.12
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 75 x 75 x 75 table
+Vclist_ctor2: Using 75 x 75 x 75 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (71.9866, 67.1946, 71.9186)
+Vclist_setupGrid: Grid lower corner = (-7.0243, -66.1043, -8.9373)
+Vclist_assignAtoms: Have 4658719 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_ctor2: Filling boundary with old solution!
+VPMG::focusFillBound -- New mesh mins = 12.822, -45.153, 9.545
+VPMG::focusFillBound -- New mesh maxs = 36.822, -21.153, 33.545
+VPMG::focusFillBound -- Old mesh mins = -6.031, -67.507, -7.978
+VPMG::focusFillBound -- Old mesh maxs = 63.969, 2.493, 62.022
+VPMG::extEnergy: energy flag = 1
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+VPMG::extEnergy: Finding extEnergy dimensions...
+VPMG::extEnergy Disj part lower corner = (12.822, -45.153, 9.545)
+VPMG::extEnergy Disj part upper corner = (36.822, -21.153, 33.545)
+VPMG::extEnergy Old lower corner = (-6.031, -67.507, -7.978)
+VPMG::extEnergy Old upper corner = (63.969, 2.493, 62.022)
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+VPMG::extEnergy: extQmEnergy = 0 kT
+VPMG::extEnergy: extQfEnergy = 122254 kT
+VPMG::extEnergy: extDiEnergy = 60014.8 kT
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.785786
+Vpmg_fillco: done filling coefficient arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.232052e+00
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.681700e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.176180e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 1.023939e+01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.413483e-01
+Vprtstp: contraction number = 1.413483e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.879468e-02
+Vprtstp: contraction number = 1.329672e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 3.320076e-03
+Vprtstp: contraction number = 1.766497e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 8.103652e-04
+Vprtstp: contraction number = 2.440803e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 2.371962e-04
+Vprtstp: contraction number = 2.927028e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 7.510139e-05
+Vprtstp: contraction number = 3.166214e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 2.482961e-05
+Vprtstp: contraction number = 3.306146e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 8.493369e-06
+Vprtstp: contraction number = 3.420661e-01
+Vprtstp: iteration = 9
+Vprtstp: relative residual = 3.009375e-06
+Vprtstp: contraction number = 3.543205e-01
+Vprtstp: iteration = 10
+Vprtstp: relative residual = 1.106047e-06
+Vprtstp: contraction number = 3.675340e-01
+Vprtstp: iteration = 11
+Vprtstp: relative residual = 4.216013e-07
+Vprtstp: contraction number = 3.811783e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 6.850650e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 8.512040e-01
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (12.822, -45.153, 9.545)
+Vpmg_setPart: actual maxima = (36.822, -21.153, 33.545)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 2.548006855100E+05 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 1.980000e-04
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+printEnergy: Performing global reduction (sum)
+Vcom_reduce: Not compiled with MPI, doing simple copy.
+Vnm_tstop: stopping timer 26 (APBS WALL CLOCK). CPU TIME = 1.094557e+01
+##############################################################################
+# MC-shell I/O capture file.
+# Creation Date and Time: Fri Apr 29 19:48:38 2022
+
+##############################################################################
+Hello world from PE 0
+Vnm_tstart: starting timer 26 (APBS WALL CLOCK)..
+NOsh_parseInput: Starting file parsing...
+NOsh: Parsing READ section
+NOsh: Storing molecule 0 path bx6_7_lig_apbs.pqr
+NOsh: Storing molecule 1 path bx6_7_apo_apbs.pqr
+NOsh: Storing molecule 2 path bx6_7_bin_apbs.pqr
+NOsh: Done parsing READ section
+NOsh: Done parsing READ section (nmol=3, ndiel=0, nkappa=0, ncharge=0, npot=0)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing glen...
+PBEparm_parseToken: trying glen...
+MGparm_parseToken: trying glen...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 1)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 2)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing glen...
+PBEparm_parseToken: trying glen...
+MGparm_parseToken: trying glen...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 3)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 4)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing glen...
+PBEparm_parseToken: trying glen...
+MGparm_parseToken: trying glen...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 5)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 4, dime = (97, 97, 97)
+NOsh: Done parsing ELEC section (nelec = 6)
+NOsh: Parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing file (got QUIT)
+Valist_readPQR: Counted 47 atoms
+Valist_getStatistics: Max atom coordinate: (31.646, -28.32, 27.714)
+Valist_getStatistics: Min atom coordinate: (17.998, -37.986, 15.376)
+Valist_getStatistics: Molecule center: (24.822, -33.153, 21.545)
+Valist_readPQR: Counted 3423 atoms
+Valist_getStatistics: Max atom coordinate: (58.196, -5.676, 56.215)
+Valist_getStatistics: Min atom coordinate: (-0.258, -59.338, -2.171)
+Valist_getStatistics: Molecule center: (28.969, -32.507, 27.022)
+Valist_readPQR: Counted 3470 atoms
+Valist_getStatistics: Max atom coordinate: (58.196, -5.676, 56.215)
+Valist_getStatistics: Min atom coordinate: (-0.258, -59.338, -2.171)
+Valist_getStatistics: Molecule center: (28.969, -32.507, 27.022)
+NOsh_setupCalc: Mapping ELEC statement 0 (1) to calculation 0 (1)
+NOsh_setupCalc: Mapping ELEC statement 1 (2) to calculation 1 (2)
+NOsh_setupCalc: Mapping ELEC statement 2 (3) to calculation 2 (3)
+NOsh_setupCalc: Mapping ELEC statement 3 (4) to calculation 3 (4)
+NOsh_setupCalc: Mapping ELEC statement 4 (5) to calculation 4 (5)
+NOsh_setupCalc: Mapping ELEC statement 5 (6) to calculation 5 (6)
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 10.66
+Vpbe_ctor2: solute dimensions = 17.188 x 12.75 x 15.33
+Vpbe_ctor2: solute charge = 1.11022e-16
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 34 x 25 x 30 table
+Vclist_ctor2: Using 34 x 25 x 30 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (27.1806, 23.1986, 25.8706)
+Vclist_setupGrid: Grid lower corner = (11.2317, -44.7523, 8.6097)
+Vclist_assignAtoms: Have 74798 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.006304
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.468390e-01
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.695200e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.199180e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 3.498210e-01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.452175e-01
+Vprtstp: contraction number = 1.452175e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.956626e-02
+Vprtstp: contraction number = 1.347376e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 2.885614e-03
+Vprtstp: contraction number = 1.474791e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 4.597015e-04
+Vprtstp: contraction number = 1.593080e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 7.735925e-05
+Vprtstp: contraction number = 1.682815e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.355424e-05
+Vprtstp: contraction number = 1.752116e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 2.443360e-06
+Vprtstp: contraction number = 1.802654e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 4.491907e-07
+Vprtstp: contraction number = 1.838414e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 5.880040e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 7.554150e-01
+Vpmg_setPart: lower corner = (-6.031, -67.507, -7.978)
+Vpmg_setPart: upper corner = (63.969, 2.493, 62.022)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.816452194100E+03 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 4.100000e-05
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 10.66
+Vpbe_ctor2: solute dimensions = 17.188 x 12.75 x 15.33
+Vpbe_ctor2: solute charge = 1.11022e-16
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 34 x 25 x 30 table
+Vclist_ctor2: Using 34 x 25 x 30 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (27.1806, 23.1986, 25.8706)
+Vclist_setupGrid: Grid lower corner = (11.2317, -44.7523, 8.6097)
+Vclist_assignAtoms: Have 74798 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_ctor2: Filling boundary with old solution!
+VPMG::focusFillBound -- New mesh mins = 12.822, -45.153, 9.545
+VPMG::focusFillBound -- New mesh maxs = 36.822, -21.153, 33.545
+VPMG::focusFillBound -- Old mesh mins = -6.031, -67.507, -7.978
+VPMG::focusFillBound -- Old mesh maxs = 63.969, 2.493, 62.022
+VPMG::extEnergy: energy flag = 1
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+VPMG::extEnergy: Finding extEnergy dimensions...
+VPMG::extEnergy Disj part lower corner = (12.822, -45.153, 9.545)
+VPMG::extEnergy Disj part upper corner = (36.822, -21.153, 33.545)
+VPMG::extEnergy Old lower corner = (-6.031, -67.507, -7.978)
+VPMG::extEnergy Old upper corner = (63.969, 2.493, 62.022)
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+VPMG::extEnergy: extQmEnergy = 0 kT
+VPMG::extEnergy: extQfEnergy = 0 kT
+VPMG::extEnergy: extDiEnergy = 0.133537 kT
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.006217
+Vpmg_fillco: done filling coefficient arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 3.500250e-01
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.725700e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.246640e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 1.468021e+00
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.775500e-01
+Vprtstp: contraction number = 1.775500e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 2.425630e-02
+Vprtstp: contraction number = 1.366167e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 3.590474e-03
+Vprtstp: contraction number = 1.480223e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 5.814360e-04
+Vprtstp: contraction number = 1.619385e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.011552e-04
+Vprtstp: contraction number = 1.739747e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.848775e-05
+Vprtstp: contraction number = 1.827663e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 3.496113e-06
+Vprtstp: contraction number = 1.891043e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 6.759954e-07
+Vprtstp: contraction number = 1.933563e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 5.928640e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 7.660160e-01
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (12.822, -45.153, 9.545)
+Vpmg_setPart: actual maxima = (36.822, -21.153, 33.545)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 8.493961459749E+03 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 3.300000e-05
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 37.837
+Vpbe_ctor2: solute dimensions = 60.969 x 56.587 x 62.12
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 75 x 75 x 75 table
+Vclist_ctor2: Using 75 x 75 x 75 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (71.9866, 67.1946, 71.9186)
+Vclist_setupGrid: Grid lower corner = (-7.0243, -66.1043, -8.9373)
+Vclist_assignAtoms: Have 4597386 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.739804
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.204775e+00
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.677900e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.208860e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 3.434231e+00
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 8.789951e-02
+Vprtstp: contraction number = 8.789951e-02
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.089837e-02
+Vprtstp: contraction number = 1.239867e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.483651e-03
+Vprtstp: contraction number = 1.361351e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 2.067708e-04
+Vprtstp: contraction number = 1.393661e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 2.892493e-05
+Vprtstp: contraction number = 1.398889e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 4.364929e-06
+Vprtstp: contraction number = 1.509054e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 8.472971e-07
+Vprtstp: contraction number = 1.941148e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 4.463030e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 6.077590e-01
+Vpmg_setPart: lower corner = (-6.031, -67.507, -7.978)
+Vpmg_setPart: upper corner = (63.969, 2.493, 62.022)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.503907197961E+05 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 4.210000e-04
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 37.837
+Vpbe_ctor2: solute dimensions = 60.969 x 56.587 x 62.12
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 75 x 75 x 75 table
+Vclist_ctor2: Using 75 x 75 x 75 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (71.9866, 67.1946, 71.9186)
+Vclist_setupGrid: Grid lower corner = (-7.0243, -66.1043, -8.9373)
+Vclist_assignAtoms: Have 4597386 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_ctor2: Filling boundary with old solution!
+VPMG::focusFillBound -- New mesh mins = 12.822, -45.153, 9.545
+VPMG::focusFillBound -- New mesh maxs = 36.822, -21.153, 33.545
+VPMG::focusFillBound -- Old mesh mins = -6.031, -67.507, -7.978
+VPMG::focusFillBound -- Old mesh maxs = 63.969, 2.493, 62.022
+VPMG::extEnergy: energy flag = 1
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+VPMG::extEnergy: Finding extEnergy dimensions...
+VPMG::extEnergy Disj part lower corner = (12.822, -45.153, 9.545)
+VPMG::extEnergy Disj part upper corner = (36.822, -21.153, 33.545)
+VPMG::extEnergy Old lower corner = (-6.031, -67.507, -7.978)
+VPMG::extEnergy Old upper corner = (63.969, 2.493, 62.022)
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+VPMG::extEnergy: extQmEnergy = 0 kT
+VPMG::extEnergy: extQfEnergy = 122356 kT
+VPMG::extEnergy: extDiEnergy = 60065 kT
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.742745
+Vpmg_fillco: done filling coefficient arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.301029e+00
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.765100e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.206170e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 5.350696e+00
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.361361e-01
+Vprtstp: contraction number = 1.361361e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.547528e-02
+Vprtstp: contraction number = 1.136751e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.895768e-03
+Vprtstp: contraction number = 1.225030e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 2.613568e-04
+Vprtstp: contraction number = 1.378633e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 4.201219e-05
+Vprtstp: contraction number = 1.607465e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 7.481934e-06
+Vprtstp: contraction number = 1.780896e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.357861e-06
+Vprtstp: contraction number = 1.814853e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 2.460991e-07
+Vprtstp: contraction number = 1.812402e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 5.118350e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 6.737100e-01
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (12.822, -45.153, 9.545)
+Vpmg_setPart: actual maxima = (36.822, -21.153, 33.545)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 2.463376211100E+05 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 2.230000e-04
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 37.837
+Vpbe_ctor2: solute dimensions = 60.969 x 56.587 x 62.12
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 75 x 75 x 75 table
+Vclist_ctor2: Using 75 x 75 x 75 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (71.9866, 67.1946, 71.9186)
+Vclist_setupGrid: Grid lower corner = (-7.0243, -66.1043, -8.9373)
+Vclist_assignAtoms: Have 4658719 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.745394
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.224792e+00
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 1.369800e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.132660e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 7.235862e+00
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 8.694592e-02
+Vprtstp: contraction number = 8.694592e-02
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.070458e-02
+Vprtstp: contraction number = 1.231177e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.447288e-03
+Vprtstp: contraction number = 1.352026e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 2.000837e-04
+Vprtstp: contraction number = 1.382474e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 2.780868e-05
+Vprtstp: contraction number = 1.389852e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 4.160523e-06
+Vprtstp: contraction number = 1.496124e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 8.105844e-07
+Vprtstp: contraction number = 1.948275e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 4.355750e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 5.767710e-01
+Vpmg_setPart: lower corner = (-6.031, -67.507, -7.978)
+Vpmg_setPart: upper corner = (63.969, 2.493, 62.022)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.523234125638E+05 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 4.040000e-04
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 37.837
+Vpbe_ctor2: solute dimensions = 60.969 x 56.587 x 62.12
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 75 x 75 x 75 table
+Vclist_ctor2: Using 75 x 75 x 75 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (71.9866, 67.1946, 71.9186)
+Vclist_setupGrid: Grid lower corner = (-7.0243, -66.1043, -8.9373)
+Vclist_assignAtoms: Have 4658719 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 285.322
+Vacc_storeParms: Using 2814-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_ctor2: Filling boundary with old solution!
+VPMG::focusFillBound -- New mesh mins = 12.822, -45.153, 9.545
+VPMG::focusFillBound -- New mesh maxs = 36.822, -21.153, 33.545
+VPMG::focusFillBound -- Old mesh mins = -6.031, -67.507, -7.978
+VPMG::focusFillBound -- Old mesh maxs = 63.969, 2.493, 62.022
+VPMG::extEnergy: energy flag = 1
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (-6.031, -67.507, -7.978)
+Vpmg_setPart: actual maxima = (63.969, 2.493, 62.022)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+VPMG::extEnergy: Finding extEnergy dimensions...
+VPMG::extEnergy Disj part lower corner = (12.822, -45.153, 9.545)
+VPMG::extEnergy Disj part upper corner = (36.822, -21.153, 33.545)
+VPMG::extEnergy Old lower corner = (-6.031, -67.507, -7.978)
+VPMG::extEnergy Old upper corner = (63.969, 2.493, 62.022)
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+VPMG::extEnergy: extQmEnergy = 0 kT
+VPMG::extEnergy: extQfEnergy = 122353 kT
+VPMG::extEnergy: extDiEnergy = 60064.1 kT
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.726742
+Vpmg_fillco: done filling coefficient arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.213317e+00
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (097, 097, 097)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 2.545900e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (049, 049, 049)
+Vbuildops: Galer: (025, 025, 025)
+Vbuildops: Galer: (013, 013, 013)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 1.189030e-01
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 9.050125e+00
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.348493e-01
+Vprtstp: contraction number = 1.348493e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.486462e-02
+Vprtstp: contraction number = 1.102314e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.739997e-03
+Vprtstp: contraction number = 1.170562e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 2.247140e-04
+Vprtstp: contraction number = 1.291462e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 3.402056e-05
+Vprtstp: contraction number = 1.513949e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 5.904802e-06
+Vprtstp: contraction number = 1.735657e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.117086e-06
+Vprtstp: contraction number = 1.891826e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 2.184693e-07
+Vprtstp: contraction number = 1.955708e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 5.115360e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 6.695270e-01
+Vpmg_setPart: lower corner = (12.822, -45.153, 9.545)
+Vpmg_setPart: upper corner = (36.822, -21.153, 33.545)
+Vpmg_setPart: actual minima = (12.822, -45.153, 9.545)
+Vpmg_setPart: actual maxima = (36.822, -21.153, 33.545)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 2.549194232887E+05 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 2.340000e-04
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+printEnergy: Performing global reduction (sum)
+Vcom_reduce: Not compiled with MPI, doing simple copy.
+Vnm_tstop: stopping timer 26 (APBS WALL CLOCK). CPU TIME = 9.582553e+00
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/README.md b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..1c73f340ebcbbcce9b2960cf4f899459fec67da9
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/README.md
@@ -0,0 +1,36 @@
+README for point-pmf APBS examples
+==================================
+
+The example input files in this directory see how well we do reproducing Coulomb's law.
+
+Be sure to edit the runme.sh script to point to the APBS binary.
+
+This example was contributed by Nathan Baker.
+
+Input File|Description|APBS Version|Results (kJ/mol)||||Analytical (kJ/mol)||||
+---|---|---|---|---|---|---|---|---|---|---
+||||1 A Dist|2 A Dist|3 A Dist|4 A Dist|1 A Dist|2 A Dist|3 A Dist|4 A Dist
+[apbs.in](apbs.in)|Focusing to 0.21 A, srfm spl2|**1.5**|**18.3082**|**8.90669**|**5.9096**|**4.43014**|17.686|8.843|5.89533|4.4215
+|||1.4.2|18.3082|8.90669|5.9096|4.43014
+|||1.4.1|18.3082|8.9067|5.9096|4.4301
+|||1.4|18.3082|8.9067|5.9096|4.4301
+|||1.3|18.3082|8.9067|5.9096|4.4301
+|||1.2.1|18.3082|8.9067|5.9096|4.4301
+|||1.2|18.3082|8.9067|5.9096|4.4301
+|||1.1.0|18.3082|8.9067|5.9096|4.4301
+|||1.0.0|18.3082|8.9067|5.9096|4.4301
+|||0.5.1|18.3082|8.9067|5.9096|4.4301
+|||0.5.0|18.3082|8.9067|5.9096|4.4301
+|||0.4.0|18.3082|8.9067|5.9096|4.4301
+|||0.3.2|18.3082|8.9067|5.9096|4.4301
+|||0.3.1|18.3082|8.9067|5.9096|4.4301
+|||0.3.0|18.3082|8.9067|5.9096|4.4301
+|||0.2.6|18.3082|8.9067|5.9096|4.4301
+|||0.2.5|18.3082|8.9067|5.9096|4.4301
+|||0.2.4|18.3082|8.9067|5.9096|4.4301
+|||0.2.3|18.3082|8.9067|5.9096|4.4301
+|||0.2.2|18.3082|8.9067|5.9096|4.4301
+|||0.2.1|18.308|8.907|5.910|4.430
+|||0.2.0|18.31|8.91|5.91|4.43
+|||0.1.8|18.308|8.907|5.910|4.430
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/apbs.in b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/apbs.in
new file mode 100644
index 0000000000000000000000000000000000000000..09b66bf055f7ac36d9a02a8c2f62f5c47fdeb91a
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/apbs.in
@@ -0,0 +1,78 @@
+##########################################################################
+# POINT CHARGE POTENTIAL OF MEAN FORCE
+##########################################################################
+
+read
+ mol pqr mol1.pqr
+ mol pqr mol2.pqr
+ mol pqr complex.pqr
+end
+
+# COMPONENT 1 ENERGY
+elec name point1
+ mg-manual
+ dime 65 65 65
+ grid 0.21 0.21 0.21
+ gcent 0.0 0.0 0.0
+ mol 1
+ lpbe
+ bcfl mdh
+ pdie 78.54
+ sdie 78.54
+ chgm spl0
+ srfm spl2
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy comps
+ calcforce no
+end
+
+# COMPONENT 2 ENERGY
+elec name point2
+ mg-manual
+ dime 65 65 65
+ grid 0.21 0.21 0.21
+ gcent 0.0 0.0 0.0
+ mol 2
+ lpbe
+ bcfl mdh
+ pdie 78.54
+ sdie 78.54
+ chgm spl0
+ srfm spl2
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy comps
+ calcforce no
+end
+
+# COMPLEX ENERGY
+elec name complex
+ mg-manual
+ dime 65 65 65
+ grid 0.21 0.21 0.21
+ gcent 0.0 0.0 0.0
+ mol 3
+ lpbe
+ bcfl mdh
+ pdie 78.54
+ sdie 78.54
+ chgm spl0
+ srfm spl2
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy comps
+ calcforce no
+end
+
+# BINDING ENERGY
+print elecEnergy complex - point1 - point2 end
+
+
+quit
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_1.in b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_1.in
new file mode 100644
index 0000000000000000000000000000000000000000..75538af8ba152bb030c6125f73ac78dc56c2ca25
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_1.in
@@ -0,0 +1,78 @@
+##########################################################################
+# POINT CHARGE POTENTIAL OF MEAN FORCE
+##########################################################################
+
+read
+ mol pqr mol0.pqr
+ mol pqr mol1.pqr
+ mol pqr complex-0_1.pqr
+end
+
+# COMPONENT 1 ENERGY
+elec name point1
+ mg-manual
+ dime 65 65 65
+ grid 0.21 0.21 0.21
+ gcent 0.0 0.0 0.0
+ mol 1
+ lpbe
+ bcfl mdh
+ pdie 78.54
+ sdie 78.54
+ chgm spl0
+ srfm spl2
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy comps
+ calcforce no
+end
+
+# COMPONENT 2 ENERGY
+elec name point2
+ mg-manual
+ dime 65 65 65
+ grid 0.21 0.21 0.21
+ gcent 0.0 0.0 0.0
+ mol 2
+ lpbe
+ bcfl mdh
+ pdie 78.54
+ sdie 78.54
+ chgm spl0
+ srfm spl2
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy comps
+ calcforce no
+end
+
+# COMPLEX ENERGY
+elec name complex
+ mg-manual
+ dime 65 65 65
+ grid 0.21 0.21 0.21
+ gcent 0.0 0.0 0.0
+ mol 3
+ lpbe
+ bcfl mdh
+ pdie 78.54
+ sdie 78.54
+ chgm spl0
+ srfm spl2
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy comps
+ calcforce no
+end
+
+# BINDING ENERGY
+print elecEnergy complex - point1 - point2 end
+
+
+quit
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_1.out b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_1.out
new file mode 100644
index 0000000000000000000000000000000000000000..27d2461ec6058178b84d64550118bd206333df23
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_1.out
@@ -0,0 +1,190 @@
+
+
+----------------------------------------------------------------------
+ APBS -- Adaptive Poisson-Boltzmann Solver
+ Version APBS 3.4.1
+
+ Nathan A. Baker (nathan.baker@pnnl.gov)
+ Pacific Northwest National Laboratory
+
+ Additional contributing authors listed in the code documentation.
+
+ Copyright (c) 2010-2020 Battelle Memorial Institute. Developed at the Pacific
+ Northwest National Laboratory, operated by Battelle Memorial Institute, Pacific
+ Northwest Division for the U.S. Department of Energy.
+
+ Portions Copyright (c) 2002-2010, Washington University in St. Louis.
+ Portions Copyright (c) 2002-2020, Nathan A. Baker.
+ Portions Copyright (c) 1999-2002, The Regents of the University of California.
+ Portions Copyright (c) 1995, Michael Holst.
+ All rights reserved.
+
+ Redistribution and use in source and binary forms, with or without
+ modification, are permitted provided that the following conditions are met:
+
+ * Redistributions of source code must retain the above copyright notice, this
+ list of conditions and the following disclaimer.
+
+ * Redistributions in binary form must reproduce the above copyright notice,
+ this list of conditions and the following disclaimer in the documentation
+ and/or other materials provided with the distribution.
+
+ * Neither the name of the developer nor the names of its contributors may be
+ used to endorse or promote products derived from this software without
+ specific prior written permission.
+
+ THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+----------------------------------------------------------------------
+ APBS uses FETK (the Finite Element ToolKit) to solve the
+ Poisson-Boltzmann equation numerically. FETK is a portable collection
+ of finite element modeling class libraries developed by the Michael Holst
+ research group and written in an object-oriented form of C. FEtk is
+ designed to solve general coupled systems of nonlinear partial differential
+ equations using adaptive finite element methods, inexact Newton methods,
+ and algebraic multilevel methods. More information about FEtk may be found
+ at .
+----------------------------------------------------------------------
+ APBS also uses Aqua to solve the Poisson-Boltzmann equation numerically.
+ Aqua is a modified form of the Holst group PMG library
+ which has been modified by Patrice Koehl
+ for improved efficiency and
+ memory usage when solving the Poisson-Boltzmann equation.
+----------------------------------------------------------------------
+ Please cite your use of APBS as:
+
+ Baker NA, Sept D, Joseph S, Holst MJ, McCammon JA. Electrostatics of
+ nanosystems: application to microtubules and the ribosome. Proc.
+ Natl. Acad. Sci. USA 98, 10037-10041 2001.
+
+
+This executable compiled on Apr 29 2022 at 19:42:46
+
+Parsing input file complex-0_1.in...
+rank 0 size 1...
+Parsed input file.
+Got paths for 3 molecules
+Reading PQR-format atom data from mol0.pqr.
+ 1 atoms
+ Centered at (-3.000e+00, 0.000e+00, 0.000e+00)
+ Net charge 1.00e+00 e
+Reading PQR-format atom data from mol1.pqr.
+ 1 atoms
+ Centered at (-2.000e+00, 0.000e+00, 0.000e+00)
+ Net charge 1.00e+00 e
+Reading PQR-format atom data from complex-0_1.pqr.
+ 2 atoms
+ Centered at (-2.500e+00, 0.000e+00, 0.000e+00)
+ Net charge 2.00e+00 e
+Preparing to run 3 PBE calculations.
+----------------------------------------
+CALCULATION #1 (point1): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (0 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.060 MB total, 61.060 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.210 x 0.210 x 0.210
+ Grid lengths: 13.440 x 13.440 x 13.440
+ Grid center: (0.000, 0.000, 0.000)
+ Multigrid levels: 5
+ Molecule ID: 1
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 0 ion species (0.000 M ionic strength):
+ Solute dielectric: 78.540
+ Solvent dielectric: 78.540
+ Using spline-based surface definition;window = 0.300
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 9.776035707281E+01 kJ/mol
+ Fixed charge energy = 97.7604 kJ/mol
+ Mobile charge energy = 0 kJ/mol
+ Dielectric energy = 96.5336 kJ/mol
+ Per-atom energies:
+ Atom 0: 9.776035707281E+01 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #2 (point2): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (0 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.060 MB total, 61.067 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.210 x 0.210 x 0.210
+ Grid lengths: 13.440 x 13.440 x 13.440
+ Grid center: (0.000, 0.000, 0.000)
+ Multigrid levels: 5
+ Molecule ID: 2
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 0 ion species (0.000 M ionic strength):
+ Solute dielectric: 78.540
+ Solvent dielectric: 78.540
+ Using spline-based surface definition;window = 0.300
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 8.975920687031E+01 kJ/mol
+ Fixed charge energy = 89.7592 kJ/mol
+ Mobile charge energy = 0 kJ/mol
+ Dielectric energy = 88.6151 kJ/mol
+ Per-atom energies:
+ Atom 0: 8.975920687031E+01 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #3 (complex): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (0 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.060 MB total, 61.067 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.210 x 0.210 x 0.210
+ Grid lengths: 13.440 x 13.440 x 13.440
+ Grid center: (0.000, 0.000, 0.000)
+ Multigrid levels: 5
+ Molecule ID: 3
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 0 ion species (0.000 M ionic strength):
+ Solute dielectric: 78.540
+ Solvent dielectric: 78.540
+ Using spline-based surface definition;window = 0.300
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 2.058277719334E+02 kJ/mol
+ Fixed charge energy = 205.828 kJ/mol
+ Mobile charge energy = 0 kJ/mol
+ Dielectric energy = 201.106 kJ/mol
+ Per-atom energies:
+ Atom 0: 1.069144350786E+02 kJ/mol
+ Atom 1: 9.891333685475E+01 kJ/mol
+ Calculating forces...
+----------------------------------------
+PRINT STATEMENTS
+
+print energy 3 (complex) - 1 (point1) - 2 (point2) end
+ Local net energy (PE 0) = 1.830820799027E+01 kJ/mol
+ Global net ELEC energy = 1.830820799027E+01 kJ/mol
+----------------------------------------
+CLEANING UP AND SHUTTING DOWN...
+Destroying force arrays.
+No energy arrays to destroy.
+Destroying multigrid structures.
+Destroying finite element structures.
+Destroying 3 molecules
+Final memory usage: 0.001 MB total, 61.067 MB high water
+
+
+Thanks for using APBS!
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_1.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_1.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..951c880a1cf0689f5b4453b6f6c59d5b3387d492
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_1.pqr
@@ -0,0 +1,2 @@
+ATOM 1 I ION 1 -3.000 0.000 0.000 1.00 0.00
+ATOM 1 I ION 1 -2.000 0.000 0.000 1.00 0.00
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_2.in b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_2.in
new file mode 100644
index 0000000000000000000000000000000000000000..ae073b5ad62f76bbe97151d195973814dd44e1ee
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_2.in
@@ -0,0 +1,78 @@
+##########################################################################
+# POINT CHARGE POTENTIAL OF MEAN FORCE
+##########################################################################
+
+read
+ mol pqr mol0.pqr
+ mol pqr mol2.pqr
+ mol pqr complex-0_2.pqr
+end
+
+# COMPONENT 1 ENERGY
+elec name point1
+ mg-manual
+ dime 65 65 65
+ grid 0.21 0.21 0.21
+ gcent 0.0 0.0 0.0
+ mol 1
+ lpbe
+ bcfl mdh
+ pdie 78.54
+ sdie 78.54
+ chgm spl0
+ srfm spl2
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy comps
+ calcforce no
+end
+
+# COMPONENT 2 ENERGY
+elec name point2
+ mg-manual
+ dime 65 65 65
+ grid 0.21 0.21 0.21
+ gcent 0.0 0.0 0.0
+ mol 2
+ lpbe
+ bcfl mdh
+ pdie 78.54
+ sdie 78.54
+ chgm spl0
+ srfm spl2
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy comps
+ calcforce no
+end
+
+# COMPLEX ENERGY
+elec name complex
+ mg-manual
+ dime 65 65 65
+ grid 0.21 0.21 0.21
+ gcent 0.0 0.0 0.0
+ mol 3
+ lpbe
+ bcfl mdh
+ pdie 78.54
+ sdie 78.54
+ chgm spl0
+ srfm spl2
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy comps
+ calcforce no
+end
+
+# BINDING ENERGY
+print elecEnergy complex - point1 - point2 end
+
+
+quit
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_2.out b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_2.out
new file mode 100644
index 0000000000000000000000000000000000000000..e2c317110def9ae487adc399feb6148101d246a2
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_2.out
@@ -0,0 +1,190 @@
+
+
+----------------------------------------------------------------------
+ APBS -- Adaptive Poisson-Boltzmann Solver
+ Version APBS 3.4.1
+
+ Nathan A. Baker (nathan.baker@pnnl.gov)
+ Pacific Northwest National Laboratory
+
+ Additional contributing authors listed in the code documentation.
+
+ Copyright (c) 2010-2020 Battelle Memorial Institute. Developed at the Pacific
+ Northwest National Laboratory, operated by Battelle Memorial Institute, Pacific
+ Northwest Division for the U.S. Department of Energy.
+
+ Portions Copyright (c) 2002-2010, Washington University in St. Louis.
+ Portions Copyright (c) 2002-2020, Nathan A. Baker.
+ Portions Copyright (c) 1999-2002, The Regents of the University of California.
+ Portions Copyright (c) 1995, Michael Holst.
+ All rights reserved.
+
+ Redistribution and use in source and binary forms, with or without
+ modification, are permitted provided that the following conditions are met:
+
+ * Redistributions of source code must retain the above copyright notice, this
+ list of conditions and the following disclaimer.
+
+ * Redistributions in binary form must reproduce the above copyright notice,
+ this list of conditions and the following disclaimer in the documentation
+ and/or other materials provided with the distribution.
+
+ * Neither the name of the developer nor the names of its contributors may be
+ used to endorse or promote products derived from this software without
+ specific prior written permission.
+
+ THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+----------------------------------------------------------------------
+ APBS uses FETK (the Finite Element ToolKit) to solve the
+ Poisson-Boltzmann equation numerically. FETK is a portable collection
+ of finite element modeling class libraries developed by the Michael Holst
+ research group and written in an object-oriented form of C. FEtk is
+ designed to solve general coupled systems of nonlinear partial differential
+ equations using adaptive finite element methods, inexact Newton methods,
+ and algebraic multilevel methods. More information about FEtk may be found
+ at .
+----------------------------------------------------------------------
+ APBS also uses Aqua to solve the Poisson-Boltzmann equation numerically.
+ Aqua is a modified form of the Holst group PMG library
+ which has been modified by Patrice Koehl
+ for improved efficiency and
+ memory usage when solving the Poisson-Boltzmann equation.
+----------------------------------------------------------------------
+ Please cite your use of APBS as:
+
+ Baker NA, Sept D, Joseph S, Holst MJ, McCammon JA. Electrostatics of
+ nanosystems: application to microtubules and the ribosome. Proc.
+ Natl. Acad. Sci. USA 98, 10037-10041 2001.
+
+
+This executable compiled on Apr 29 2022 at 19:42:46
+
+Parsing input file complex-0_2.in...
+rank 0 size 1...
+Parsed input file.
+Got paths for 3 molecules
+Reading PQR-format atom data from mol0.pqr.
+ 1 atoms
+ Centered at (-3.000e+00, 0.000e+00, 0.000e+00)
+ Net charge 1.00e+00 e
+Reading PQR-format atom data from mol2.pqr.
+ 1 atoms
+ Centered at (-1.000e+00, 0.000e+00, 0.000e+00)
+ Net charge 1.00e+00 e
+Reading PQR-format atom data from complex-0_2.pqr.
+ 2 atoms
+ Centered at (-2.000e+00, 0.000e+00, 0.000e+00)
+ Net charge 2.00e+00 e
+Preparing to run 3 PBE calculations.
+----------------------------------------
+CALCULATION #1 (point1): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (0 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.060 MB total, 61.060 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.210 x 0.210 x 0.210
+ Grid lengths: 13.440 x 13.440 x 13.440
+ Grid center: (0.000, 0.000, 0.000)
+ Multigrid levels: 5
+ Molecule ID: 1
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 0 ion species (0.000 M ionic strength):
+ Solute dielectric: 78.540
+ Solvent dielectric: 78.540
+ Using spline-based surface definition;window = 0.300
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 9.776035707281E+01 kJ/mol
+ Fixed charge energy = 97.7604 kJ/mol
+ Mobile charge energy = 0 kJ/mol
+ Dielectric energy = 96.5336 kJ/mol
+ Per-atom energies:
+ Atom 0: 9.776035707281E+01 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #2 (point2): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (0 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.060 MB total, 61.067 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.210 x 0.210 x 0.210
+ Grid lengths: 13.440 x 13.440 x 13.440
+ Grid center: (0.000, 0.000, 0.000)
+ Multigrid levels: 5
+ Molecule ID: 2
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 0 ion species (0.000 M ionic strength):
+ Solute dielectric: 78.540
+ Solvent dielectric: 78.540
+ Using spline-based surface definition;window = 0.300
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.017611498797E+02 kJ/mol
+ Fixed charge energy = 101.761 kJ/mol
+ Mobile charge energy = 0 kJ/mol
+ Dielectric energy = 100.656 kJ/mol
+ Per-atom energies:
+ Atom 0: 1.017611498797E+02 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #3 (complex): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (0 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.060 MB total, 61.068 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.210 x 0.210 x 0.210
+ Grid lengths: 13.440 x 13.440 x 13.440
+ Grid center: (0.000, 0.000, 0.000)
+ Multigrid levels: 5
+ Molecule ID: 3
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 0 ion species (0.000 M ionic strength):
+ Solute dielectric: 78.540
+ Solvent dielectric: 78.540
+ Using spline-based surface definition;window = 0.300
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 2.084282010393E+02 kJ/mol
+ Fixed charge energy = 208.428 kJ/mol
+ Mobile charge energy = 0 kJ/mol
+ Dielectric energy = 203.83 kJ/mol
+ Per-atom energies:
+ Atom 0: 1.022136878480E+02 kJ/mol
+ Atom 1: 1.062145131913E+02 kJ/mol
+ Calculating forces...
+----------------------------------------
+PRINT STATEMENTS
+
+print energy 3 (complex) - 1 (point1) - 2 (point2) end
+ Local net energy (PE 0) = 8.906694086750E+00 kJ/mol
+ Global net ELEC energy = 8.906694086750E+00 kJ/mol
+----------------------------------------
+CLEANING UP AND SHUTTING DOWN...
+Destroying force arrays.
+No energy arrays to destroy.
+Destroying multigrid structures.
+Destroying finite element structures.
+Destroying 3 molecules
+Final memory usage: 0.001 MB total, 61.068 MB high water
+
+
+Thanks for using APBS!
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_2.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_2.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..2f29931f41fb6dc958c868b5a11d60c48076291a
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_2.pqr
@@ -0,0 +1,2 @@
+ATOM 1 I ION 1 -3.000 0.000 0.000 1.00 0.00
+ATOM 1 I ION 1 -1.000 0.000 0.000 1.00 0.00
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_3.in b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_3.in
new file mode 100644
index 0000000000000000000000000000000000000000..8bda9c1744e5be34e5eb9e5ca31e0a54a5b37f47
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_3.in
@@ -0,0 +1,78 @@
+##########################################################################
+# POINT CHARGE POTENTIAL OF MEAN FORCE
+##########################################################################
+
+read
+ mol pqr mol0.pqr
+ mol pqr mol3.pqr
+ mol pqr complex-0_3.pqr
+end
+
+# COMPONENT 1 ENERGY
+elec name point1
+ mg-manual
+ dime 65 65 65
+ grid 0.21 0.21 0.21
+ gcent 0.0 0.0 0.0
+ mol 1
+ lpbe
+ bcfl mdh
+ pdie 78.54
+ sdie 78.54
+ chgm spl0
+ srfm spl2
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy comps
+ calcforce no
+end
+
+# COMPONENT 2 ENERGY
+elec name point2
+ mg-manual
+ dime 65 65 65
+ grid 0.21 0.21 0.21
+ gcent 0.0 0.0 0.0
+ mol 2
+ lpbe
+ bcfl mdh
+ pdie 78.54
+ sdie 78.54
+ chgm spl0
+ srfm spl2
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy comps
+ calcforce no
+end
+
+# COMPLEX ENERGY
+elec name complex
+ mg-manual
+ dime 65 65 65
+ grid 0.21 0.21 0.21
+ gcent 0.0 0.0 0.0
+ mol 3
+ lpbe
+ bcfl mdh
+ pdie 78.54
+ sdie 78.54
+ chgm spl0
+ srfm spl2
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy comps
+ calcforce no
+end
+
+# BINDING ENERGY
+print elecEnergy complex - point1 - point2 end
+
+
+quit
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_3.out b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_3.out
new file mode 100644
index 0000000000000000000000000000000000000000..375b0050f7280ff438cc4c03c8b1c2ce6ba5b6f0
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_3.out
@@ -0,0 +1,190 @@
+
+
+----------------------------------------------------------------------
+ APBS -- Adaptive Poisson-Boltzmann Solver
+ Version APBS 3.4.1
+
+ Nathan A. Baker (nathan.baker@pnnl.gov)
+ Pacific Northwest National Laboratory
+
+ Additional contributing authors listed in the code documentation.
+
+ Copyright (c) 2010-2020 Battelle Memorial Institute. Developed at the Pacific
+ Northwest National Laboratory, operated by Battelle Memorial Institute, Pacific
+ Northwest Division for the U.S. Department of Energy.
+
+ Portions Copyright (c) 2002-2010, Washington University in St. Louis.
+ Portions Copyright (c) 2002-2020, Nathan A. Baker.
+ Portions Copyright (c) 1999-2002, The Regents of the University of California.
+ Portions Copyright (c) 1995, Michael Holst.
+ All rights reserved.
+
+ Redistribution and use in source and binary forms, with or without
+ modification, are permitted provided that the following conditions are met:
+
+ * Redistributions of source code must retain the above copyright notice, this
+ list of conditions and the following disclaimer.
+
+ * Redistributions in binary form must reproduce the above copyright notice,
+ this list of conditions and the following disclaimer in the documentation
+ and/or other materials provided with the distribution.
+
+ * Neither the name of the developer nor the names of its contributors may be
+ used to endorse or promote products derived from this software without
+ specific prior written permission.
+
+ THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+----------------------------------------------------------------------
+ APBS uses FETK (the Finite Element ToolKit) to solve the
+ Poisson-Boltzmann equation numerically. FETK is a portable collection
+ of finite element modeling class libraries developed by the Michael Holst
+ research group and written in an object-oriented form of C. FEtk is
+ designed to solve general coupled systems of nonlinear partial differential
+ equations using adaptive finite element methods, inexact Newton methods,
+ and algebraic multilevel methods. More information about FEtk may be found
+ at .
+----------------------------------------------------------------------
+ APBS also uses Aqua to solve the Poisson-Boltzmann equation numerically.
+ Aqua is a modified form of the Holst group PMG library
+ which has been modified by Patrice Koehl
+ for improved efficiency and
+ memory usage when solving the Poisson-Boltzmann equation.
+----------------------------------------------------------------------
+ Please cite your use of APBS as:
+
+ Baker NA, Sept D, Joseph S, Holst MJ, McCammon JA. Electrostatics of
+ nanosystems: application to microtubules and the ribosome. Proc.
+ Natl. Acad. Sci. USA 98, 10037-10041 2001.
+
+
+This executable compiled on Apr 29 2022 at 19:42:46
+
+Parsing input file complex-0_3.in...
+rank 0 size 1...
+Parsed input file.
+Got paths for 3 molecules
+Reading PQR-format atom data from mol0.pqr.
+ 1 atoms
+ Centered at (-3.000e+00, 0.000e+00, 0.000e+00)
+ Net charge 1.00e+00 e
+Reading PQR-format atom data from mol3.pqr.
+ 1 atoms
+ Centered at (0.000e+00, 0.000e+00, 0.000e+00)
+ Net charge 1.00e+00 e
+Reading PQR-format atom data from complex-0_3.pqr.
+ 2 atoms
+ Centered at (-1.500e+00, 0.000e+00, 0.000e+00)
+ Net charge 2.00e+00 e
+Preparing to run 3 PBE calculations.
+----------------------------------------
+CALCULATION #1 (point1): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (0 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.060 MB total, 61.060 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.210 x 0.210 x 0.210
+ Grid lengths: 13.440 x 13.440 x 13.440
+ Grid center: (0.000, 0.000, 0.000)
+ Multigrid levels: 5
+ Molecule ID: 1
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 0 ion species (0.000 M ionic strength):
+ Solute dielectric: 78.540
+ Solvent dielectric: 78.540
+ Using spline-based surface definition;window = 0.300
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 9.776035707281E+01 kJ/mol
+ Fixed charge energy = 97.7604 kJ/mol
+ Mobile charge energy = 0 kJ/mol
+ Dielectric energy = 96.5336 kJ/mol
+ Per-atom energies:
+ Atom 0: 9.776035707281E+01 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #2 (point2): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (0 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.060 MB total, 61.067 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.210 x 0.210 x 0.210
+ Grid lengths: 13.440 x 13.440 x 13.440
+ Grid center: (0.000, 0.000, 0.000)
+ Multigrid levels: 5
+ Molecule ID: 2
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 0 ion species (0.000 M ionic strength):
+ Solute dielectric: 78.540
+ Solvent dielectric: 78.540
+ Using spline-based surface definition;window = 0.300
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.337661883222E+02 kJ/mol
+ Fixed charge energy = 133.766 kJ/mol
+ Mobile charge energy = 0 kJ/mol
+ Dielectric energy = 132.672 kJ/mol
+ Per-atom energies:
+ Atom 0: 1.337661883222E+02 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #3 (complex): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (0 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.060 MB total, 61.068 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.210 x 0.210 x 0.210
+ Grid lengths: 13.440 x 13.440 x 13.440
+ Grid center: (0.000, 0.000, 0.000)
+ Multigrid levels: 5
+ Molecule ID: 3
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 0 ion species (0.000 M ionic strength):
+ Solute dielectric: 78.540
+ Solvent dielectric: 78.540
+ Using spline-based surface definition;window = 0.300
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 2.374361452120E+02 kJ/mol
+ Fixed charge energy = 237.436 kJ/mol
+ Mobile charge energy = 0 kJ/mol
+ Dielectric energy = 232.924 kJ/mol
+ Per-atom energies:
+ Atom 0: 1.007151570480E+02 kJ/mol
+ Atom 1: 1.367209881640E+02 kJ/mol
+ Calculating forces...
+----------------------------------------
+PRINT STATEMENTS
+
+print energy 3 (complex) - 1 (point1) - 2 (point2) end
+ Local net energy (PE 0) = 5.909599816984E+00 kJ/mol
+ Global net ELEC energy = 5.909599816984E+00 kJ/mol
+----------------------------------------
+CLEANING UP AND SHUTTING DOWN...
+Destroying force arrays.
+No energy arrays to destroy.
+Destroying multigrid structures.
+Destroying finite element structures.
+Destroying 3 molecules
+Final memory usage: 0.001 MB total, 61.068 MB high water
+
+
+Thanks for using APBS!
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_3.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_3.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..ab0b2ca204c56b04c162a49b1a7393b3670ef3fd
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_3.pqr
@@ -0,0 +1,2 @@
+ATOM 1 I ION 1 -3.000 0.000 0.000 1.00 0.00
+ATOM 1 I ION 1 0.000 0.000 0.000 1.00 0.00
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_4.in b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_4.in
new file mode 100644
index 0000000000000000000000000000000000000000..039e2e503809b79ba664c36784caab2b37bc8e8f
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_4.in
@@ -0,0 +1,78 @@
+##########################################################################
+# POINT CHARGE POTENTIAL OF MEAN FORCE
+##########################################################################
+
+read
+ mol pqr mol0.pqr
+ mol pqr mol4.pqr
+ mol pqr complex-0_4.pqr
+end
+
+# COMPONENT 1 ENERGY
+elec name point1
+ mg-manual
+ dime 65 65 65
+ grid 0.21 0.21 0.21
+ gcent 0.0 0.0 0.0
+ mol 1
+ lpbe
+ bcfl mdh
+ pdie 78.54
+ sdie 78.54
+ chgm spl0
+ srfm spl2
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy comps
+ calcforce no
+end
+
+# COMPONENT 2 ENERGY
+elec name point2
+ mg-manual
+ dime 65 65 65
+ grid 0.21 0.21 0.21
+ gcent 0.0 0.0 0.0
+ mol 2
+ lpbe
+ bcfl mdh
+ pdie 78.54
+ sdie 78.54
+ chgm spl0
+ srfm spl2
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy comps
+ calcforce no
+end
+
+# COMPLEX ENERGY
+elec name complex
+ mg-manual
+ dime 65 65 65
+ grid 0.21 0.21 0.21
+ gcent 0.0 0.0 0.0
+ mol 3
+ lpbe
+ bcfl mdh
+ pdie 78.54
+ sdie 78.54
+ chgm spl0
+ srfm spl2
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy comps
+ calcforce no
+end
+
+# BINDING ENERGY
+print elecEnergy complex - point1 - point2 end
+
+
+quit
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_4.out b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_4.out
new file mode 100644
index 0000000000000000000000000000000000000000..61916cf9b89c87368881c0c569963a4346b3e1ed
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_4.out
@@ -0,0 +1,190 @@
+
+
+----------------------------------------------------------------------
+ APBS -- Adaptive Poisson-Boltzmann Solver
+ Version APBS 3.4.1
+
+ Nathan A. Baker (nathan.baker@pnnl.gov)
+ Pacific Northwest National Laboratory
+
+ Additional contributing authors listed in the code documentation.
+
+ Copyright (c) 2010-2020 Battelle Memorial Institute. Developed at the Pacific
+ Northwest National Laboratory, operated by Battelle Memorial Institute, Pacific
+ Northwest Division for the U.S. Department of Energy.
+
+ Portions Copyright (c) 2002-2010, Washington University in St. Louis.
+ Portions Copyright (c) 2002-2020, Nathan A. Baker.
+ Portions Copyright (c) 1999-2002, The Regents of the University of California.
+ Portions Copyright (c) 1995, Michael Holst.
+ All rights reserved.
+
+ Redistribution and use in source and binary forms, with or without
+ modification, are permitted provided that the following conditions are met:
+
+ * Redistributions of source code must retain the above copyright notice, this
+ list of conditions and the following disclaimer.
+
+ * Redistributions in binary form must reproduce the above copyright notice,
+ this list of conditions and the following disclaimer in the documentation
+ and/or other materials provided with the distribution.
+
+ * Neither the name of the developer nor the names of its contributors may be
+ used to endorse or promote products derived from this software without
+ specific prior written permission.
+
+ THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+----------------------------------------------------------------------
+ APBS uses FETK (the Finite Element ToolKit) to solve the
+ Poisson-Boltzmann equation numerically. FETK is a portable collection
+ of finite element modeling class libraries developed by the Michael Holst
+ research group and written in an object-oriented form of C. FEtk is
+ designed to solve general coupled systems of nonlinear partial differential
+ equations using adaptive finite element methods, inexact Newton methods,
+ and algebraic multilevel methods. More information about FEtk may be found
+ at .
+----------------------------------------------------------------------
+ APBS also uses Aqua to solve the Poisson-Boltzmann equation numerically.
+ Aqua is a modified form of the Holst group PMG library
+ which has been modified by Patrice Koehl
+ for improved efficiency and
+ memory usage when solving the Poisson-Boltzmann equation.
+----------------------------------------------------------------------
+ Please cite your use of APBS as:
+
+ Baker NA, Sept D, Joseph S, Holst MJ, McCammon JA. Electrostatics of
+ nanosystems: application to microtubules and the ribosome. Proc.
+ Natl. Acad. Sci. USA 98, 10037-10041 2001.
+
+
+This executable compiled on Apr 29 2022 at 19:42:46
+
+Parsing input file complex-0_4.in...
+rank 0 size 1...
+Parsed input file.
+Got paths for 3 molecules
+Reading PQR-format atom data from mol0.pqr.
+ 1 atoms
+ Centered at (-3.000e+00, 0.000e+00, 0.000e+00)
+ Net charge 1.00e+00 e
+Reading PQR-format atom data from mol4.pqr.
+ 1 atoms
+ Centered at (1.000e+00, 0.000e+00, 0.000e+00)
+ Net charge 1.00e+00 e
+Reading PQR-format atom data from complex-0_4.pqr.
+ 2 atoms
+ Centered at (-1.000e+00, 0.000e+00, 0.000e+00)
+ Net charge 2.00e+00 e
+Preparing to run 3 PBE calculations.
+----------------------------------------
+CALCULATION #1 (point1): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (0 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.060 MB total, 61.060 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.210 x 0.210 x 0.210
+ Grid lengths: 13.440 x 13.440 x 13.440
+ Grid center: (0.000, 0.000, 0.000)
+ Multigrid levels: 5
+ Molecule ID: 1
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 0 ion species (0.000 M ionic strength):
+ Solute dielectric: 78.540
+ Solvent dielectric: 78.540
+ Using spline-based surface definition;window = 0.300
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 9.776035707281E+01 kJ/mol
+ Fixed charge energy = 97.7604 kJ/mol
+ Mobile charge energy = 0 kJ/mol
+ Dielectric energy = 96.5336 kJ/mol
+ Per-atom energies:
+ Atom 0: 9.776035707281E+01 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #2 (point2): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (0 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.060 MB total, 61.067 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.210 x 0.210 x 0.210
+ Grid lengths: 13.440 x 13.440 x 13.440
+ Grid center: (0.000, 0.000, 0.000)
+ Multigrid levels: 5
+ Molecule ID: 2
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 0 ion species (0.000 M ionic strength):
+ Solute dielectric: 78.540
+ Solvent dielectric: 78.540
+ Using spline-based surface definition;window = 0.300
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.017611498797E+02 kJ/mol
+ Fixed charge energy = 101.761 kJ/mol
+ Mobile charge energy = 0 kJ/mol
+ Dielectric energy = 100.654 kJ/mol
+ Per-atom energies:
+ Atom 0: 1.017611498797E+02 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #3 (complex): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (0 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.061 MB total, 61.068 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.210 x 0.210 x 0.210
+ Grid lengths: 13.440 x 13.440 x 13.440
+ Grid center: (0.000, 0.000, 0.000)
+ Multigrid levels: 5
+ Molecule ID: 3
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 0 ion species (0.000 M ionic strength):
+ Solute dielectric: 78.540
+ Solvent dielectric: 78.540
+ Using spline-based surface definition;window = 0.300
+ Temperature: 298.150 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 2.039516519000E+02 kJ/mol
+ Fixed charge energy = 203.952 kJ/mol
+ Mobile charge energy = 0 kJ/mol
+ Dielectric energy = 199.493 kJ/mol
+ Per-atom energies:
+ Atom 0: 9.997541697022E+01 kJ/mol
+ Atom 1: 1.039762349297E+02 kJ/mol
+ Calculating forces...
+----------------------------------------
+PRINT STATEMENTS
+
+print energy 3 (complex) - 1 (point1) - 2 (point2) end
+ Local net energy (PE 0) = 4.430144947418E+00 kJ/mol
+ Global net ELEC energy = 4.430144947418E+00 kJ/mol
+----------------------------------------
+CLEANING UP AND SHUTTING DOWN...
+Destroying force arrays.
+No energy arrays to destroy.
+Destroying multigrid structures.
+Destroying finite element structures.
+Destroying 3 molecules
+Final memory usage: 0.001 MB total, 61.068 MB high water
+
+
+Thanks for using APBS!
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_4.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_4.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..80ded7ebfb02bd6313fcecb25b14dcf44d0a69bd
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/complex-0_4.pqr
@@ -0,0 +1,2 @@
+ATOM 1 I ION 1 -3.000 0.000 0.000 1.00 0.00
+ATOM 1 I ION 1 1.000 0.000 0.000 1.00 0.00
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/energy.dat b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/energy.dat
new file mode 100644
index 0000000000000000000000000000000000000000..5227300820ea2a76103c09ad7ee6531a4b3b2e26
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/energy.dat
@@ -0,0 +1,24 @@
+-2.75 70.744 91.2918 29.0453
+-2.50 35.372 39.4461 11.5179
+-2.25 23.5813 25.0338 6.15954
+-2.00 17.686 18.3082 3.51804
+-1.75 14.1488 14.4467 -2.10548
+-1.50 11.7907 11.9345 -1.21961
+-1.25 10.1063 10.1816 -0.74508
+-1.00 8.843 8.90669 -0.720231
+-0.75 7.86044 7.91018 -0.632789
+-0.50 7.0744 7.11074 -0.513683
+-0.25 6.43127 6.45573 -0.380329
+0.00 5.89533 5.9096 -0.242056
+0.25 5.44185 5.4566 -0.271048
+0.50 5.05314 5.06661 -0.266567
+0.75 4.71627 4.72754 -0.23896
+1.00 4.4215 4.43014 -0.195409
+1.25 4.16141 4.1673 -0.141539
+1.50 3.93022 3.93586 -0.143503
+1.75 3.72337 3.72896 -0.150133
+2.00 3.5372 3.54224 -0.142486
+2.25 3.36876 3.37295 -0.124378
+2.50 3.21564 3.21878 -0.0976477
+2.75 3.07583 3.0786 -0.090057
+3.00 2.94767 2.95056 -0.0980435
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/io.mc b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/io.mc
new file mode 100644
index 0000000000000000000000000000000000000000..d65ac4b206f93de81679bd48ced7e3b1ef6c1396
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/io.mc
@@ -0,0 +1,1680 @@
+##############################################################################
+# MC-shell I/O capture file.
+# Creation Date and Time: Fri Apr 29 19:48:48 2022
+
+##############################################################################
+Hello world from PE 0
+Vnm_tstart: starting timer 26 (APBS WALL CLOCK)..
+NOsh_parseInput: Starting file parsing...
+NOsh: Parsing READ section
+NOsh: Storing molecule 0 path mol0.pqr
+NOsh: Storing molecule 1 path mol1.pqr
+NOsh: Storing molecule 2 path complex-0_1.pqr
+NOsh: Done parsing READ section
+NOsh: Done parsing READ section (nmol=3, ndiel=0, nkappa=0, ncharge=0, npot=0)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 1)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 2)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 3)
+NOsh: Parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing file (got QUIT)
+Valist_readPQR: Counted 1 atoms
+Valist_getStatistics: Max atom coordinate: (-3, 0, 0)
+Valist_getStatistics: Min atom coordinate: (-3, 0, 0)
+Valist_getStatistics: Molecule center: (-3, 0, 0)
+Valist_readPQR: Counted 1 atoms
+Valist_getStatistics: Max atom coordinate: (-2, 0, 0)
+Valist_getStatistics: Min atom coordinate: (-2, 0, 0)
+Valist_getStatistics: Molecule center: (-2, 0, 0)
+Valist_readPQR: Counted 2 atoms
+Valist_getStatistics: Max atom coordinate: (-2, 0, 0)
+Valist_getStatistics: Min atom coordinate: (-3, 0, 0)
+Valist_getStatistics: Molecule center: (-2.5, 0, 0)
+NOsh_setupCalc: Mapping ELEC statement 0 (1) to calculation 0 (1)
+NOsh_setupCalc: Mapping ELEC statement 1 (2) to calculation 1 (2)
+NOsh_setupCalc: Mapping ELEC statement 2 (3) to calculation 2 (3)
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 0
+Vpbe_ctor2: solute dimensions = 0 x 0 x 0
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 3 x 3 x 3 table
+Vclist_ctor2: Using 3 x 3 x 3 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 0.8 max radius
+Vclist_setupGrid: Grid lengths = (2.272, 2.272, 2.272)
+Vclist_setupGrid: Grid lower corner = (-4.136, -1.136, -1.136)
+Vclist_assignAtoms: Have 27 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 8.04248
+Vacc_storeParms: Using 80-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.156400e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 9.248000e-03
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.266000e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 5.739200e-02
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.117158e-01
+Vprtstp: contraction number = 1.117158e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.151538e-02
+Vprtstp: contraction number = 1.030774e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.211573e-03
+Vprtstp: contraction number = 1.052135e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.284891e-04
+Vprtstp: contraction number = 1.060514e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.371257e-05
+Vprtstp: contraction number = 1.067217e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.472908e-06
+Vprtstp: contraction number = 1.074130e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.590269e-07
+Vprtstp: contraction number = 1.079680e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 9.875600e-02
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.388240e-01
+Vpmg_setPart: lower corner = (-6.72, -6.72, -6.72)
+Vpmg_setPart: upper corner = (6.72, 6.72, 6.72)
+Vpmg_setPart: actual minima = (-6.72, -6.72, -6.72)
+Vpmg_setPart: actual maxima = (6.72, 6.72, 6.72)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 7.887170085535E+01 kT
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 1.248000e-03
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 0
+Vpbe_ctor2: solute dimensions = 0 x 0 x 0
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 3 x 3 x 3 table
+Vclist_ctor2: Using 3 x 3 x 3 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 0.8 max radius
+Vclist_setupGrid: Grid lengths = (2.272, 2.272, 2.272)
+Vclist_setupGrid: Grid lower corner = (-3.136, -1.136, -1.136)
+Vclist_assignAtoms: Have 27 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 8.04248
+Vacc_storeParms: Using 80-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.262700e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 8.198000e-03
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.132800e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 2.083850e-01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.116487e-01
+Vprtstp: contraction number = 1.116487e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.150253e-02
+Vprtstp: contraction number = 1.030244e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.210891e-03
+Vprtstp: contraction number = 1.052717e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.285247e-04
+Vprtstp: contraction number = 1.061405e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.373145e-05
+Vprtstp: contraction number = 1.068390e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.476968e-06
+Vprtstp: contraction number = 1.075610e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.596976e-07
+Vprtstp: contraction number = 1.081253e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 9.674900e-02
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.335930e-01
+Vpmg_setPart: lower corner = (-6.72, -6.72, -6.72)
+Vpmg_setPart: upper corner = (6.72, 6.72, 6.72)
+Vpmg_setPart: actual minima = (-6.72, -6.72, -6.72)
+Vpmg_setPart: actual maxima = (6.72, 6.72, 6.72)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 7.241648379021E+01 kT
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 1.470000e-03
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 0.5
+Vpbe_ctor2: solute dimensions = 1 x 0 x 0
+Vpbe_ctor2: solute charge = 2
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 3 x 3 x 3 table
+Vclist_ctor2: Using 3 x 3 x 3 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 0.8 max radius
+Vclist_setupGrid: Grid lengths = (3.272, 2.272, 2.272)
+Vclist_setupGrid: Grid lower corner = (-4.136, -1.136, -1.136)
+Vclist_assignAtoms: Have 54 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 8.04248
+Vacc_storeParms: Using 80-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.257700e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 4.264000e-03
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.730600e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 3.544460e-01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.110273e-01
+Vprtstp: contraction number = 1.110273e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.143155e-02
+Vprtstp: contraction number = 1.029617e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.203363e-03
+Vprtstp: contraction number = 1.052668e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.276645e-04
+Vprtstp: contraction number = 1.060898e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.362985e-05
+Vprtstp: contraction number = 1.067630e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.464818e-06
+Vprtstp: contraction number = 1.074713e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.582462e-07
+Vprtstp: contraction number = 1.080314e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 9.976500e-02
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.333000e-01
+Vpmg_setPart: lower corner = (-6.72, -6.72, -6.72)
+Vpmg_setPart: upper corner = (6.72, 6.72, 6.72)
+Vpmg_setPart: actual minima = (-6.72, -6.72, -6.72)
+Vpmg_setPart: actual maxima = (6.72, 6.72, 6.72)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.660589930493E+02 kT
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 1.049000e-03
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+printEnergy: Performing global reduction (sum)
+Vcom_reduce: Not compiled with MPI, doing simple copy.
+Vnm_tstop: stopping timer 26 (APBS WALL CLOCK). CPU TIME = 4.546300e-01
+##############################################################################
+# MC-shell I/O capture file.
+# Creation Date and Time: Fri Apr 29 19:48:48 2022
+
+##############################################################################
+Hello world from PE 0
+Vnm_tstart: starting timer 26 (APBS WALL CLOCK)..
+NOsh_parseInput: Starting file parsing...
+NOsh: Parsing READ section
+NOsh: Storing molecule 0 path mol0.pqr
+NOsh: Storing molecule 1 path mol2.pqr
+NOsh: Storing molecule 2 path complex-0_2.pqr
+NOsh: Done parsing READ section
+NOsh: Done parsing READ section (nmol=3, ndiel=0, nkappa=0, ncharge=0, npot=0)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 1)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 2)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 3)
+NOsh: Parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing file (got QUIT)
+Valist_readPQR: Counted 1 atoms
+Valist_getStatistics: Max atom coordinate: (-3, 0, 0)
+Valist_getStatistics: Min atom coordinate: (-3, 0, 0)
+Valist_getStatistics: Molecule center: (-3, 0, 0)
+Valist_readPQR: Counted 1 atoms
+Valist_getStatistics: Max atom coordinate: (-1, 0, 0)
+Valist_getStatistics: Min atom coordinate: (-1, 0, 0)
+Valist_getStatistics: Molecule center: (-1, 0, 0)
+Valist_readPQR: Counted 2 atoms
+Valist_getStatistics: Max atom coordinate: (-1, 0, 0)
+Valist_getStatistics: Min atom coordinate: (-3, 0, 0)
+Valist_getStatistics: Molecule center: (-2, 0, 0)
+NOsh_setupCalc: Mapping ELEC statement 0 (1) to calculation 0 (1)
+NOsh_setupCalc: Mapping ELEC statement 1 (2) to calculation 1 (2)
+NOsh_setupCalc: Mapping ELEC statement 2 (3) to calculation 2 (3)
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 0
+Vpbe_ctor2: solute dimensions = 0 x 0 x 0
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 3 x 3 x 3 table
+Vclist_ctor2: Using 3 x 3 x 3 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 0.8 max radius
+Vclist_setupGrid: Grid lengths = (2.272, 2.272, 2.272)
+Vclist_setupGrid: Grid lower corner = (-4.136, -1.136, -1.136)
+Vclist_assignAtoms: Have 27 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 8.04248
+Vacc_storeParms: Using 80-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.106800e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 8.850000e-03
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.636300e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 5.979400e-02
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.117158e-01
+Vprtstp: contraction number = 1.117158e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.151538e-02
+Vprtstp: contraction number = 1.030774e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.211573e-03
+Vprtstp: contraction number = 1.052135e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.284891e-04
+Vprtstp: contraction number = 1.060514e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.371257e-05
+Vprtstp: contraction number = 1.067217e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.472908e-06
+Vprtstp: contraction number = 1.074130e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.590269e-07
+Vprtstp: contraction number = 1.079680e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 9.960800e-02
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.425720e-01
+Vpmg_setPart: lower corner = (-6.72, -6.72, -6.72)
+Vpmg_setPart: upper corner = (6.72, 6.72, 6.72)
+Vpmg_setPart: actual minima = (-6.72, -6.72, -6.72)
+Vpmg_setPart: actual maxima = (6.72, 6.72, 6.72)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 7.887170085535E+01 kT
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 1.473000e-03
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 0
+Vpbe_ctor2: solute dimensions = 0 x 0 x 0
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 3 x 3 x 3 table
+Vclist_ctor2: Using 3 x 3 x 3 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 0.8 max radius
+Vclist_setupGrid: Grid lengths = (2.272, 2.272, 2.272)
+Vclist_setupGrid: Grid lower corner = (-2.136, -1.136, -1.136)
+Vclist_assignAtoms: Have 27 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 8.04248
+Vacc_storeParms: Using 80-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.250100e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 8.291000e-03
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.401400e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 2.146360e-01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.115116e-01
+Vprtstp: contraction number = 1.115116e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.148798e-02
+Vprtstp: contraction number = 1.030205e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.210191e-03
+Vprtstp: contraction number = 1.053440e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.284884e-04
+Vprtstp: contraction number = 1.061720e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.372980e-05
+Vprtstp: contraction number = 1.068563e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.477070e-06
+Vprtstp: contraction number = 1.075813e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.597562e-07
+Vprtstp: contraction number = 1.081575e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 9.812900e-02
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.376920e-01
+Vpmg_setPart: lower corner = (-6.72, -6.72, -6.72)
+Vpmg_setPart: upper corner = (6.72, 6.72, 6.72)
+Vpmg_setPart: actual minima = (-6.72, -6.72, -6.72)
+Vpmg_setPart: actual maxima = (6.72, 6.72, 6.72)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 8.209948502984E+01 kT
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 1.118000e-03
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 2.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 1
+Vpbe_ctor2: solute dimensions = 2 x 0 x 0
+Vpbe_ctor2: solute charge = 2
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 4 x 3 x 3 table
+Vclist_ctor2: Using 4 x 3 x 3 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 0.8 max radius
+Vclist_setupGrid: Grid lengths = (4.272, 2.272, 2.272)
+Vclist_setupGrid: Grid lower corner = (-4.136, -1.136, -1.136)
+Vclist_assignAtoms: Have 54 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 8.04248
+Vacc_storeParms: Using 80-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.254900e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 4.363000e-03
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.912600e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 3.637570e-01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.112280e-01
+Vprtstp: contraction number = 1.112280e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.145843e-02
+Vprtstp: contraction number = 1.030175e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.206047e-03
+Vprtstp: contraction number = 1.052541e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.279108e-04
+Vprtstp: contraction number = 1.060578e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.365147e-05
+Vprtstp: contraction number = 1.067265e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.466596e-06
+Vprtstp: contraction number = 1.074314e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.583845e-07
+Vprtstp: contraction number = 1.079946e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 1.001780e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.358670e-01
+Vpmg_setPart: lower corner = (-6.72, -6.72, -6.72)
+Vpmg_setPart: upper corner = (6.72, 6.72, 6.72)
+Vpmg_setPart: actual minima = (-6.72, -6.72, -6.72)
+Vpmg_setPart: actual maxima = (6.72, 6.72, 6.72)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.681569832028E+02 kT
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 1.268000e-03
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+printEnergy: Performing global reduction (sum)
+Vcom_reduce: Not compiled with MPI, doing simple copy.
+Vnm_tstop: stopping timer 26 (APBS WALL CLOCK). CPU TIME = 4.642680e-01
+##############################################################################
+# MC-shell I/O capture file.
+# Creation Date and Time: Fri Apr 29 19:48:49 2022
+
+##############################################################################
+Hello world from PE 0
+Vnm_tstart: starting timer 26 (APBS WALL CLOCK)..
+NOsh_parseInput: Starting file parsing...
+NOsh: Parsing READ section
+NOsh: Storing molecule 0 path mol0.pqr
+NOsh: Storing molecule 1 path mol3.pqr
+NOsh: Storing molecule 2 path complex-0_3.pqr
+NOsh: Done parsing READ section
+NOsh: Done parsing READ section (nmol=3, ndiel=0, nkappa=0, ncharge=0, npot=0)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 1)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 2)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 3)
+NOsh: Parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing file (got QUIT)
+Valist_readPQR: Counted 1 atoms
+Valist_getStatistics: Max atom coordinate: (-3, 0, 0)
+Valist_getStatistics: Min atom coordinate: (-3, 0, 0)
+Valist_getStatistics: Molecule center: (-3, 0, 0)
+Valist_readPQR: Counted 1 atoms
+Valist_getStatistics: Max atom coordinate: (0, 0, 0)
+Valist_getStatistics: Min atom coordinate: (0, 0, 0)
+Valist_getStatistics: Molecule center: (0, 0, 0)
+Valist_readPQR: Counted 2 atoms
+Valist_getStatistics: Max atom coordinate: (0, 0, 0)
+Valist_getStatistics: Min atom coordinate: (-3, 0, 0)
+Valist_getStatistics: Molecule center: (-1.5, 0, 0)
+NOsh_setupCalc: Mapping ELEC statement 0 (1) to calculation 0 (1)
+NOsh_setupCalc: Mapping ELEC statement 1 (2) to calculation 1 (2)
+NOsh_setupCalc: Mapping ELEC statement 2 (3) to calculation 2 (3)
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 0
+Vpbe_ctor2: solute dimensions = 0 x 0 x 0
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 3 x 3 x 3 table
+Vclist_ctor2: Using 3 x 3 x 3 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 0.8 max radius
+Vclist_setupGrid: Grid lengths = (2.272, 2.272, 2.272)
+Vclist_setupGrid: Grid lower corner = (-4.136, -1.136, -1.136)
+Vclist_assignAtoms: Have 27 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 8.04248
+Vacc_storeParms: Using 80-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.088300e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 9.068000e-03
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.270000e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 5.608500e-02
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.117158e-01
+Vprtstp: contraction number = 1.117158e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.151538e-02
+Vprtstp: contraction number = 1.030774e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.211573e-03
+Vprtstp: contraction number = 1.052135e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.284891e-04
+Vprtstp: contraction number = 1.060514e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.371257e-05
+Vprtstp: contraction number = 1.067217e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.472908e-06
+Vprtstp: contraction number = 1.074130e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.590269e-07
+Vprtstp: contraction number = 1.079680e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 1.044240e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.445430e-01
+Vpmg_setPart: lower corner = (-6.72, -6.72, -6.72)
+Vpmg_setPart: upper corner = (6.72, 6.72, 6.72)
+Vpmg_setPart: actual minima = (-6.72, -6.72, -6.72)
+Vpmg_setPart: actual maxima = (6.72, 6.72, 6.72)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 7.887170085535E+01 kT
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 1.454000e-03
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 2.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 0
+Vpbe_ctor2: solute dimensions = 0 x 0 x 0
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 3 x 3 x 3 table
+Vclist_ctor2: Using 3 x 3 x 3 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 0.8 max radius
+Vclist_setupGrid: Grid lengths = (2.272, 2.272, 2.272)
+Vclist_setupGrid: Grid lower corner = (-1.136, -1.136, -1.136)
+Vclist_assignAtoms: Have 27 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 8.04248
+Vacc_storeParms: Using 80-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.281400e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 8.646000e-03
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.482000e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 2.179090e-01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.122494e-01
+Vprtstp: contraction number = 1.122494e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.156196e-02
+Vprtstp: contraction number = 1.030024e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.217663e-03
+Vprtstp: contraction number = 1.053163e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.292438e-04
+Vprtstp: contraction number = 1.061408e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.380655e-05
+Vprtstp: contraction number = 1.068256e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.484900e-06
+Vprtstp: contraction number = 1.075504e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.605755e-07
+Vprtstp: contraction number = 1.081389e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 1.016960e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.431790e-01
+Vpmg_setPart: lower corner = (-6.72, -6.72, -6.72)
+Vpmg_setPart: upper corner = (6.72, 6.72, 6.72)
+Vpmg_setPart: actual minima = (-6.72, -6.72, -6.72)
+Vpmg_setPart: actual maxima = (6.72, 6.72, 6.72)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.079207063662E+02 kT
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 1.383000e-03
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 1.5
+Vpbe_ctor2: solute dimensions = 3 x 0 x 0
+Vpbe_ctor2: solute charge = 2
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 6 x 3 x 3 table
+Vclist_ctor2: Using 6 x 3 x 3 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 0.8 max radius
+Vclist_setupGrid: Grid lengths = (5.272, 2.272, 2.272)
+Vclist_setupGrid: Grid lower corner = (-4.136, -1.136, -1.136)
+Vclist_assignAtoms: Have 54 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 8.04248
+Vacc_storeParms: Using 80-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.326500e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 3.926000e-03
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.984800e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 3.717770e-01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.117126e-01
+Vprtstp: contraction number = 1.117126e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.151034e-02
+Vprtstp: contraction number = 1.030352e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.211194e-03
+Vprtstp: contraction number = 1.052267e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.284280e-04
+Vprtstp: contraction number = 1.060342e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.370613e-05
+Vprtstp: contraction number = 1.067223e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.472511e-06
+Vprtstp: contraction number = 1.074345e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.590395e-07
+Vprtstp: contraction number = 1.080057e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 9.847200e-02
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.343690e-01
+Vpmg_setPart: lower corner = (-6.72, -6.72, -6.72)
+Vpmg_setPart: upper corner = (6.72, 6.72, 6.72)
+Vpmg_setPart: actual minima = (-6.72, -6.72, -6.72)
+Vpmg_setPart: actual maxima = (6.72, 6.72, 6.72)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.915601904303E+02 kT
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 1.211000e-03
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+printEnergy: Performing global reduction (sum)
+Vcom_reduce: Not compiled with MPI, doing simple copy.
+Vnm_tstop: stopping timer 26 (APBS WALL CLOCK). CPU TIME = 4.718600e-01
+##############################################################################
+# MC-shell I/O capture file.
+# Creation Date and Time: Fri Apr 29 19:48:49 2022
+
+##############################################################################
+Hello world from PE 0
+Vnm_tstart: starting timer 26 (APBS WALL CLOCK)..
+NOsh_parseInput: Starting file parsing...
+NOsh: Parsing READ section
+NOsh: Storing molecule 0 path mol0.pqr
+NOsh: Storing molecule 1 path mol4.pqr
+NOsh: Storing molecule 2 path complex-0_4.pqr
+NOsh: Done parsing READ section
+NOsh: Done parsing READ section (nmol=3, ndiel=0, nkappa=0, ncharge=0, npot=0)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 1)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 2)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 3)
+NOsh: Parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing file (got QUIT)
+Valist_readPQR: Counted 1 atoms
+Valist_getStatistics: Max atom coordinate: (-3, 0, 0)
+Valist_getStatistics: Min atom coordinate: (-3, 0, 0)
+Valist_getStatistics: Molecule center: (-3, 0, 0)
+Valist_readPQR: Counted 1 atoms
+Valist_getStatistics: Max atom coordinate: (1, 0, 0)
+Valist_getStatistics: Min atom coordinate: (1, 0, 0)
+Valist_getStatistics: Molecule center: (1, 0, 0)
+Valist_readPQR: Counted 2 atoms
+Valist_getStatistics: Max atom coordinate: (1, 0, 0)
+Valist_getStatistics: Min atom coordinate: (-3, 0, 0)
+Valist_getStatistics: Molecule center: (-1, 0, 0)
+NOsh_setupCalc: Mapping ELEC statement 0 (1) to calculation 0 (1)
+NOsh_setupCalc: Mapping ELEC statement 1 (2) to calculation 1 (2)
+NOsh_setupCalc: Mapping ELEC statement 2 (3) to calculation 2 (3)
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 0
+Vpbe_ctor2: solute dimensions = 0 x 0 x 0
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 3 x 3 x 3 table
+Vclist_ctor2: Using 3 x 3 x 3 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 0.8 max radius
+Vclist_setupGrid: Grid lengths = (2.272, 2.272, 2.272)
+Vclist_setupGrid: Grid lower corner = (-4.136, -1.136, -1.136)
+Vclist_assignAtoms: Have 27 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 8.04248
+Vacc_storeParms: Using 80-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.057100e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 1.012800e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.386400e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 5.629800e-02
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.117158e-01
+Vprtstp: contraction number = 1.117158e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.151538e-02
+Vprtstp: contraction number = 1.030774e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.211573e-03
+Vprtstp: contraction number = 1.052135e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.284891e-04
+Vprtstp: contraction number = 1.060514e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.371257e-05
+Vprtstp: contraction number = 1.067217e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.472908e-06
+Vprtstp: contraction number = 1.074130e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.590269e-07
+Vprtstp: contraction number = 1.079680e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 1.029860e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.446970e-01
+Vpmg_setPart: lower corner = (-6.72, -6.72, -6.72)
+Vpmg_setPart: upper corner = (6.72, 6.72, 6.72)
+Vpmg_setPart: actual minima = (-6.72, -6.72, -6.72)
+Vpmg_setPart: actual maxima = (6.72, 6.72, 6.72)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 7.887170085535E+01 kT
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 1.110000e-03
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 0
+Vpbe_ctor2: solute dimensions = 0 x 0 x 0
+Vpbe_ctor2: solute charge = 1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 3 x 3 x 3 table
+Vclist_ctor2: Using 3 x 3 x 3 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 0.8 max radius
+Vclist_setupGrid: Grid lengths = (2.272, 2.272, 2.272)
+Vclist_setupGrid: Grid lower corner = (-0.136, -1.136, -1.136)
+Vclist_assignAtoms: Have 27 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 8.04248
+Vacc_storeParms: Using 80-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.241600e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 7.511000e-03
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.679700e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 2.150390e-01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.115116e-01
+Vprtstp: contraction number = 1.115116e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.148798e-02
+Vprtstp: contraction number = 1.030205e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.210191e-03
+Vprtstp: contraction number = 1.053440e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.284884e-04
+Vprtstp: contraction number = 1.061720e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.372980e-05
+Vprtstp: contraction number = 1.068563e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.477070e-06
+Vprtstp: contraction number = 1.075813e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.597562e-07
+Vprtstp: contraction number = 1.081575e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 1.101640e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.509890e-01
+Vpmg_setPart: lower corner = (-6.72, -6.72, -6.72)
+Vpmg_setPart: upper corner = (6.72, 6.72, 6.72)
+Vpmg_setPart: actual minima = (-6.72, -6.72, -6.72)
+Vpmg_setPart: actual maxima = (6.72, 6.72, 6.72)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 8.209948502984E+01 kT
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 1.375000e-03
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 2
+Vpbe_ctor2: solute dimensions = 4 x 0 x 0
+Vpbe_ctor2: solute charge = 2
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 7042.98
+Vpbe_ctor2: Constructing Vclist with 8 x 3 x 3 table
+Vclist_ctor2: Using 8 x 3 x 3 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 0.8 max radius
+Vclist_setupGrid: Grid lengths = (6.272, 2.272, 2.272)
+Vclist_setupGrid: Grid lower corner = (-4.136, -1.136, -1.136)
+Vclist_assignAtoms: Have 72 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 8.04248
+Vacc_storeParms: Using 80-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.403500e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 4.655000e-03
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 3.087300e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 3.801800e-01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.113661e-01
+Vprtstp: contraction number = 1.113661e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.147756e-02
+Vprtstp: contraction number = 1.030616e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.208293e-03
+Vprtstp: contraction number = 1.052743e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.281804e-04
+Vprtstp: contraction number = 1.060839e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.368393e-05
+Vprtstp: contraction number = 1.067553e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.470482e-06
+Vprtstp: contraction number = 1.074604e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.588507e-07
+Vprtstp: contraction number = 1.080263e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 1.084300e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.462190e-01
+Vpmg_setPart: lower corner = (-6.72, -6.72, -6.72)
+Vpmg_setPart: upper corner = (6.72, 6.72, 6.72)
+Vpmg_setPart: actual minima = (-6.72, -6.72, -6.72)
+Vpmg_setPart: actual maxima = (6.72, 6.72, 6.72)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.645453654146E+02 kT
+Vpmg_qmEnergy: Zero energy for zero ionic strength!
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 1.406000e-03
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+printEnergy: Performing global reduction (sum)
+Vcom_reduce: Not compiled with MPI, doing simple copy.
+Vnm_tstop: stopping timer 26 (APBS WALL CLOCK). CPU TIME = 4.908930e-01
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/mol0.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/mol0.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..2e96c31ff7b6de7d33dbcea56dcd7ed235167841
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/mol0.pqr
@@ -0,0 +1 @@
+ATOM 1 I ION 1 -3.000 0.000 0.000 1.00 0.00
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/mol1.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/mol1.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..066630c6e2bc2c1d9b7fc60ce27aba6dfc8f035f
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/mol1.pqr
@@ -0,0 +1 @@
+ATOM 1 I ION 1 -2.000 0.000 0.000 1.00 0.00
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/mol2.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/mol2.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..3f8883c45d2d1823d2f2f4a9a01ac7f9a472c845
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/mol2.pqr
@@ -0,0 +1 @@
+ATOM 1 I ION 1 -1.000 0.000 0.000 1.00 0.00
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/mol3.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/mol3.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..bc18b2a6f86f3b6a10423623a01857f8b3e3990a
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/mol3.pqr
@@ -0,0 +1 @@
+ATOM 1 I ION 1 0.000 0.000 0.000 1.00 0.00
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/mol4.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/mol4.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..3f25fc9ea9864b365e943418984e4333db2deba8
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/mol4.pqr
@@ -0,0 +1 @@
+ATOM 1 I ION 1 1.000 0.000 0.000 1.00 0.00
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/point-pmf-0.in b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/point-pmf-0.in
new file mode 100644
index 0000000000000000000000000000000000000000..09b66bf055f7ac36d9a02a8c2f62f5c47fdeb91a
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/point-pmf-0.in
@@ -0,0 +1,78 @@
+##########################################################################
+# POINT CHARGE POTENTIAL OF MEAN FORCE
+##########################################################################
+
+read
+ mol pqr mol1.pqr
+ mol pqr mol2.pqr
+ mol pqr complex.pqr
+end
+
+# COMPONENT 1 ENERGY
+elec name point1
+ mg-manual
+ dime 65 65 65
+ grid 0.21 0.21 0.21
+ gcent 0.0 0.0 0.0
+ mol 1
+ lpbe
+ bcfl mdh
+ pdie 78.54
+ sdie 78.54
+ chgm spl0
+ srfm spl2
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy comps
+ calcforce no
+end
+
+# COMPONENT 2 ENERGY
+elec name point2
+ mg-manual
+ dime 65 65 65
+ grid 0.21 0.21 0.21
+ gcent 0.0 0.0 0.0
+ mol 2
+ lpbe
+ bcfl mdh
+ pdie 78.54
+ sdie 78.54
+ chgm spl0
+ srfm spl2
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy comps
+ calcforce no
+end
+
+# COMPLEX ENERGY
+elec name complex
+ mg-manual
+ dime 65 65 65
+ grid 0.21 0.21 0.21
+ gcent 0.0 0.0 0.0
+ mol 3
+ lpbe
+ bcfl mdh
+ pdie 78.54
+ sdie 78.54
+ chgm spl0
+ srfm spl2
+ srad 1.4
+ swin 0.3
+ sdens 10.0
+ temp 298.15
+ calcenergy comps
+ calcforce no
+end
+
+# BINDING ENERGY
+print elecEnergy complex - point1 - point2 end
+
+
+quit
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/runme.sh b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/runme.sh
new file mode 100644
index 0000000000000000000000000000000000000000..0049a44ed3b946a13dad9217e606e15a65b55e86
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/point-pmf/runme.sh
@@ -0,0 +1,23 @@
+#!/bin/bash
+
+apbspath=`which apbs`
+if test -z "${apbspath}"; then
+ echo ""
+ echo "Please add the apbs binary to your path..."
+ echo ""
+ exit
+fi
+
+coord='-2.000 -1.00 0.000 1.000 2.000'
+
+echo "One charge is fixed at x = -3.00..."
+for i in $coord; do
+ # TO TRANSLATE IN THE X DIRECTION:
+ echo "ATOM 1 I ION 1 -3.000 0.000 0.000 1.00 0.00" > mol1.pqr
+ echo "ATOM 1 I ION 1 $i 0.000 0.000 1.00 0.00" > mol2.pqr
+ cat mol1.pqr mol2.pqr > complex.pqr
+ outfile=OUTPUT_${i}
+ apbs apbs.in > ${outfile}
+ echo "x = ${i}"
+ grep "Global" ${outfile}
+done
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/PDB/model_outBoxB19.pdb b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/PDB/model_outBoxB19.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..f15a0752c55a23c9e7fe3cef21f5c44e9e068abb
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/PDB/model_outBoxB19.pdb
@@ -0,0 +1,623 @@
+ HEADER output from qmiff
+ HEADER atom radii in columns 55-60
+ HEADER atom charges in columns 61-67
+ATOM 382 P G 1 2.583 8.624 -1.515 2.10 1.166 P1+
+ATOM 383 O1P G 1 1.597 7.596 -1.098 1.60 -0.776 O
+ATOM 384 O2P G 1 2.041 9.930 -1.960 1.60 -0.776 O
+ATOM 385 O5' G 1 3.378 8.021 -2.772 1.60 -0.499 O
+ATOM 386 O3' G 1 4.623 4.743 -4.571 1.60 -0.525 O
+ATOM 387 C1' G 1 5.143 7.913 -6.294 2.18 0.019 C
+ATOM 388 C2' G 1 5.627 6.495 -5.967 2.18 0.067 C
+ATOM 389 C3' G 1 4.881 6.135 -4.666 2.18 0.202 C
+ATOM 390 C4' G 1 3.572 6.882 -4.940 2.18 0.106 C
+ATOM 391 C5' G 1 2.734 7.151 -3.678 2.18 0.056 C
+ATOM 392 O4' G 1 3.858 8.061 -5.697 1.60 -0.355 O
+ATOM 393 O2' G 1 5.290 5.614 -7.040 1.60 -0.614 O
+ATOM 394 N2 G 1 9.615 8.935 -8.880 1.97 -0.967 N
+ATOM 395 O6 G 1 9.452 12.112 -5.832 1.60 -0.560 O
+ATOM 396 C6 G 1 8.892 11.094 -6.212 2.03 0.477 C
+ATOM 397 C5 G 1 7.677 10.481 -5.745 2.03 0.174 C
+ATOM 398 N7 G 1 6.783 10.802 -4.710 1.97 -0.571 N
+ATOM 399 C8 G 1 5.895 9.847 -4.766 2.03 0.137 C
+ATOM 400 N9 G 1 6.069 8.971 -5.811 1.97 0.049 N
+ATOM 401 C4 G 1 7.234 9.375 -6.431 2.03 0.122 C
+ATOM 402 N3 G 1 7.806 8.821 -7.543 1.97 -0.632 N
+ATOM 403 C2 G 1 8.946 9.404 -7.877 2.03 0.766 C
+ATOM 404 N1 G 1 9.477 10.474 -7.289 1.97 -0.479 N
+ATOM 405 H1' G 1 5.049 8.022 -7.376 1.37 0.201 H
+ATOM 406 H2' G 1 6.699 6.473 -5.815 1.37 0.097 H
+ATOM 407 H3' G 1 5.383 6.561 -3.792 1.37 0.062 H
+ATOM 408 H4' G 1 2.975 6.239 -5.589 1.37 0.117 H
+ATOM 409 H5'1 G 1 1.784 7.584 -3.998 1.37 0.068 H
+ATOM 410 H5'2 G 1 2.536 6.198 -3.182 1.37 0.068 H
+ATOM 411 HO2' G 1 5.534 4.738 -6.722 0.35 0.419 H
+ATOM 412 H21 G 1 9.287 8.040 -9.177 1.37 0.436 H
+ATOM 413 H22 G 1 10.560 9.263 -9.015 1.37 0.436 H
+ATOM 414 H8 G 1 5.056 9.798 -4.088 1.37 0.164 H
+ATOM 415 H1 G 1 10.373 10.821 -7.588 1.37 0.342 H
+ATOM 416 P G 2 5.692 3.769 -3.922 2.10 1.166 P
+ATOM 417 O1P G 2 5.291 2.410 -4.359 1.60 -0.776 O
+ATOM 418 O2P G 2 5.735 4.114 -2.495 1.60 -0.776 O1-
+ATOM 419 O5' G 2 7.026 4.219 -4.706 1.60 -0.499 O
+ATOM 420 O3' G 2 10.534 2.718 -6.059 1.60 -0.525 O
+ATOM 421 C1' G 2 9.837 5.992 -7.199 2.18 0.019 C
+ATOM 422 C2' G 2 10.832 4.844 -7.036 2.18 0.067 C
+ATOM 423 C3' G 2 10.024 4.021 -6.040 2.18 0.202 C
+ATOM 424 C4' G 2 8.638 4.086 -6.656 2.18 0.106 C
+ATOM 425 C5' G 2 7.515 3.452 -5.791 2.18 0.056 C
+ATOM 426 O4' G 2 8.512 5.445 -7.084 1.60 -0.355 O
+ATOM 427 O2' G 2 11.073 4.141 -8.259 1.60 -0.614 O
+ATOM 428 N2 G 2 14.376 8.586 -7.306 1.97 -0.967 N
+ATOM 429 O6 G 2 12.019 10.742 -4.256 1.60 -0.560 O
+ATOM 430 C6 G 2 12.038 9.743 -4.958 2.03 0.477 C
+ATOM 431 C5 G 2 11.040 8.722 -5.120 2.03 0.174 C
+ATOM 432 N7 G 2 9.844 8.439 -4.446 1.97 -0.571 N
+ATOM 433 C8 G 2 9.406 7.363 -5.040 2.03 0.137 C
+ATOM 434 N9 G 2 10.129 7.010 -6.155 1.97 0.049 N
+ATOM 435 C4 G 2 11.251 7.806 -6.120 2.03 0.122 C
+ATOM 436 N3 G 2 12.327 7.735 -6.961 1.97 -0.632 N
+ATOM 437 C2 G 2 13.253 8.629 -6.664 2.03 0.766 C
+ATOM 438 N1 G 2 13.142 9.605 -5.763 1.97 -0.479 N
+ATOM 439 H1' G 2 9.972 6.430 -8.184 1.37 0.201 H
+ATOM 440 H2' G 2 11.792 5.130 -6.602 1.37 0.097 H
+ATOM 441 H3' G 2 9.989 4.558 -5.089 1.37 0.062 H
+ATOM 442 H4' G 2 8.673 3.479 -7.561 1.37 0.117 H
+ATOM 443 H5'1 G 2 6.691 3.224 -6.468 1.37 0.068 H
+ATOM 444 H5'2 G 2 7.882 2.500 -5.399 1.37 0.068 H
+ATOM 445 HO2' G 2 11.340 3.260 -7.968 0.35 0.419 H
+ATOM 446 H21 G 2 14.491 7.752 -7.843 1.37 0.436 H
+ATOM 447 H22 G 2 15.121 9.206 -7.031 1.37 0.436 H
+ATOM 448 H8 G 2 8.511 6.856 -4.718 1.37 0.164 H
+ATOM 449 H1 G 2 13.894 10.254 -5.615 1.37 0.342 H
+ATOM 450 P G 3 11.166 2.183 -4.737 2.10 1.166 P
+ATOM 451 O1P G 3 10.571 2.946 -3.617 1.60 -0.776 O
+ATOM 452 O2P G 3 11.009 0.712 -4.793 1.60 -0.776 O1-
+ATOM 453 O5' G 3 12.738 2.524 -4.800 1.60 -0.499 O
+ATOM 454 O3' G 3 16.055 1.281 -4.072 1.60 -0.525 O
+ATOM 455 C1' G 3 16.015 4.621 -5.340 2.18 0.019 C
+ATOM 456 C2' G 3 16.492 3.625 -4.284 2.18 0.067 C
+ATOM 457 C3' G 3 15.430 2.540 -4.333 2.18 0.202 C
+ATOM 458 C4' G 3 14.976 2.561 -5.782 2.18 0.106 C
+ATOM 459 C5' G 3 13.530 2.093 -5.910 2.18 0.056 C
+ATOM 460 O4' G 3 15.125 3.913 -6.218 1.60 -0.355 O
+ATOM 461 O2' G 3 17.786 3.104 -4.605 1.60 -0.614 O
+ATOM 462 N2 G 3 18.688 9.051 -4.185 1.97 -0.967 N
+ATOM 463 O6 G 3 14.396 9.855 -2.827 1.60 -0.560 O
+ATOM 464 C6 G 3 15.167 9.046 -3.340 2.03 0.477 C
+ATOM 465 C5 G 3 14.885 7.733 -3.805 2.03 0.174 C
+ATOM 466 N7 G 3 13.681 7.022 -3.805 1.97 -0.571 N
+ATOM 467 C8 G 3 14.036 5.904 -4.344 2.03 0.137 C
+ATOM 468 N9 G 3 15.333 5.767 -4.711 1.97 0.049 N
+ATOM 469 C4 G 3 15.902 6.970 -4.359 2.03 0.122 C
+ATOM 470 N3 G 3 17.199 7.315 -4.530 1.97 -0.632 N
+ATOM 471 C2 G 3 17.455 8.551 -4.090 2.03 0.766 C
+ATOM 472 N1 G 3 16.503 9.377 -3.527 1.97 -0.479 N
+ATOM 473 H1' G 3 16.871 4.981 -5.908 1.37 0.201 H
+ATOM 474 H2' G 3 16.496 4.099 -3.299 1.37 0.097 H
+ATOM 475 H3' G 3 14.608 2.743 -3.646 1.37 0.062 H
+ATOM 476 H4' G 3 15.623 1.917 -6.377 1.37 0.117 H
+ATOM 477 H5'1 G 3 13.104 2.499 -6.829 1.37 0.068 H
+ATOM 478 H5'2 G 3 13.511 1.003 -5.958 1.37 0.068 H
+ATOM 479 HO2' G 3 17.743 2.610 -5.508 0.35 0.419 H
+ATOM 480 H21 G 3 18.881 9.985 -3.852 1.37 0.436 H
+ATOM 481 H22 G 3 19.428 8.495 -4.589 1.37 0.436 H
+ATOM 482 H8 G 3 13.319 5.099 -4.499 1.37 0.164 H
+ATOM 483 H1 G 3 16.770 10.271 -3.228 1.37 0.342 H
+ATOM 484 P C 4 16.086 0.679 -2.579 2.10 1.166 P
+ATOM 485 O1P C 4 14.843 1.089 -1.888 1.60 -0.776 O
+ATOM 486 O2P C 4 16.445 -0.754 -2.665 1.60 -0.776 O1-
+ATOM 487 O5' C 4 17.319 1.468 -1.909 1.60 -0.499 O
+ATOM 488 O3' C 4 20.611 1.357 0.019 1.60 -0.525 O
+ATOM 489 C1' C 4 19.478 4.586 -0.986 2.18 0.007 C
+ATOM 490 C2' C 4 19.986 3.667 0.128 2.18 0.067 C
+ATOM 491 C3' C 4 19.581 2.279 -0.346 2.18 0.202 C
+ATOM 492 C4' C 4 19.572 2.416 -1.857 2.18 0.106 C
+ATOM 493 C5' C 4 18.621 1.408 -2.495 2.18 0.056 C
+ATOM 494 O4' C 4 19.158 3.756 -2.113 1.60 -0.355 O
+ATOM 495 O2' C 4 21.406 3.771 0.282 1.60 -0.614 O
+ATOM 496 N4 C 4 15.148 7.541 0.726 1.97 -0.953 N
+ATOM 497 C4 C 4 16.187 6.816 0.309 2.03 0.818 C
+ATOM 498 N3 C 4 17.421 7.332 0.388 1.97 -0.758 N
+ATOM 499 C2 C 4 18.504 6.621 -0.029 2.03 0.754 C
+ATOM 500 O2 C 4 19.642 7.083 0.039 1.60 -0.625 O
+ATOM 501 N1 C 4 18.296 5.346 -0.539 1.97 -0.048 N
+ATOM 502 C6 C 4 17.048 4.808 -0.627 2.03 0.005 C
+ATOM 503 C5 C 4 15.970 5.503 -0.217 2.03 -0.521 C
+ATOM 504 H1' C 4 20.265 5.282 -1.266 1.37 0.203 H
+ATOM 505 H2' C 4 19.478 3.902 1.067 1.37 0.097 H
+ATOM 506 H3' C 4 18.606 1.984 0.042 1.37 0.062 H
+ATOM 507 H4' C 4 20.578 2.269 -2.245 1.37 0.117 H
+ATOM 508 H5'1 C 4 18.542 1.620 -3.562 1.37 0.068 H
+ATOM 509 H5'2 C 4 19.026 0.404 -2.360 1.37 0.068 H
+ATOM 510 HO2' C 4 21.817 4.161 -0.578 0.35 0.419 H
+ATOM 511 H41 C 4 15.296 8.468 1.097 1.37 0.423 H
+ATOM 512 H42 C 4 14.214 7.162 0.670 1.37 0.423 H
+ATOM 513 H6 C 4 16.924 3.806 -1.035 1.37 0.196 H
+ATOM 514 H5 C 4 14.968 5.080 -0.281 1.37 0.193 H
+ATOM 515 P C 5 20.782 0.889 1.549 2.10 1.166 P
+ATOM 516 O1P C 5 19.839 -0.223 1.802 1.60 -0.776 O
+ATOM 517 O2P C 5 22.226 0.708 1.820 1.60 -0.776 O1-
+ATOM 518 O5' C 5 20.273 2.178 2.369 1.60 -0.499 O
+ATOM 519 O3' C 5 22.745 4.106 5.716 1.60 -0.525 O
+ATOM 520 C1' C 5 20.705 6.013 3.488 2.18 0.007 C
+ATOM 521 C2' C 5 21.501 5.927 4.785 2.18 0.067 C
+ATOM 522 C3' C 5 21.517 4.435 5.061 2.18 0.202 C
+ATOM 523 C4' C 5 21.534 3.819 3.670 2.18 0.106 C
+ATOM 524 C5' C 5 20.812 2.475 3.660 2.18 0.056 C
+ATOM 525 O4' C 5 20.889 4.762 2.807 1.60 -0.355 O
+ATOM 526 O2' C 5 22.827 6.444 4.622 1.60 -0.614 O
+ATOM 527 N4 C 5 15.401 7.081 4.572 1.97 -0.953 N
+ATOM 528 C4 C 5 16.679 6.811 4.306 2.03 0.818 C
+ATOM 529 N3 C 5 17.615 7.729 4.577 1.97 -0.758 N
+ATOM 530 C2 C 5 18.929 7.487 4.318 2.03 0.754 C
+ATOM 531 O2 C 5 19.798 8.324 4.563 1.60 -0.625 O
+ATOM 532 N1 C 5 19.275 6.262 3.763 1.97 -0.048 N
+ATOM 533 C6 C 5 18.333 5.316 3.481 2.03 0.005 C
+ATOM 534 C5 C 5 17.031 5.547 3.735 2.03 -0.521 C
+ATOM 535 H1' C 5 21.100 6.822 2.874 1.37 0.203 H
+ATOM 536 H2' C 5 20.972 6.451 5.585 1.37 0.097 H
+ATOM 537 H3' C 5 20.646 4.118 5.635 1.37 0.062 H
+ATOM 538 H4' C 5 22.565 3.681 3.345 1.37 0.117 H
+ATOM 539 H5'1 C 5 21.517 1.691 3.940 1.37 0.068 H
+ATOM 540 H5'2 C 5 20.000 2.502 4.387 1.37 0.068 H
+ATOM 541 HO2' C 5 23.496 5.838 5.119 0.35 0.419 H
+ATOM 542 H41 C 5 15.147 7.971 4.975 1.37 0.423 H
+ATOM 543 H42 C 5 14.687 6.396 4.370 1.37 0.423 H
+ATOM 544 H6 C 5 18.637 4.364 3.045 1.37 0.196 H
+ATOM 545 H5 C 5 16.271 4.798 3.514 1.37 0.193 H
+ATOM 546 P C 6 22.740 3.221 7.060 2.10 1.166 P
+ATOM 547 O1P C 6 21.543 2.351 7.039 1.60 -0.776 O
+ATOM 548 O2P C 6 24.084 2.623 7.226 1.60 -0.776 O1-
+ATOM 549 O5' C 6 22.537 4.330 8.208 1.60 -0.499 O
+ATOM 550 O3' C 6 22.988 6.038 11.499 1.60 -0.525 O
+ATOM 551 C1' C 6 20.974 7.809 9.138 2.18 0.007 C
+ATOM 552 C2' C 6 21.154 7.259 10.555 2.18 0.067 C
+ATOM 553 C3' C 6 22.126 6.106 10.360 2.18 0.202 C
+ATOM 554 C4' C 6 22.945 6.544 9.161 2.18 0.106 C
+ATOM 555 C5' C 6 23.524 5.342 8.422 2.18 0.056 C
+ATOM 556 O4' C 6 22.044 7.280 8.337 1.60 -0.355 O
+ATOM 557 O2' C 6 21.693 8.251 11.436 1.60 -0.614 O
+ATOM 558 N4 C 6 15.994 6.484 7.168 1.97 -0.953 N
+ATOM 559 C4 C 6 17.203 6.794 7.636 2.03 0.818 C
+ATOM 560 N3 C 6 17.338 7.833 8.470 1.97 -0.758 N
+ATOM 561 C2 C 6 18.557 8.178 8.968 2.03 0.754 C
+ATOM 562 O2 C 6 18.692 9.130 9.735 1.60 -0.625 O
+ATOM 563 N1 C 6 19.660 7.423 8.588 1.97 -0.048 N
+ATOM 564 C6 C 6 19.539 6.361 7.739 2.03 0.005 C
+ATOM 565 C5 C 6 18.336 6.014 7.242 2.03 -0.521 C
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+ATOM 852 O2' G 15 18.274 16.159 7.725 1.60 -0.614 O
+ATOM 853 N2 G 15 19.238 10.779 6.129 1.97 -0.967 N
+ATOM 854 O6 G 15 14.903 9.349 6.393 1.60 -0.560 O
+ATOM 855 C6 G 15 15.699 10.243 6.675 2.03 0.477 C
+ATOM 856 C5 G 15 15.451 11.457 7.370 2.03 0.174 C
+ATOM 857 N7 G 15 14.260 11.954 7.909 1.97 -0.571 N
+ATOM 858 C8 G 15 14.647 13.080 8.409 2.03 0.137 C
+ATOM 859 N9 G 15 15.955 13.410 8.277 1.97 0.049 N
+ATOM 860 C4 G 15 16.494 12.344 7.591 2.03 0.122 C
+ATOM 861 N3 G 15 17.788 12.213 7.220 1.97 -0.632 N
+ATOM 862 C2 G 15 18.013 11.068 6.567 2.03 0.766 C
+ATOM 863 N1 G 15 17.033 10.131 6.305 1.97 -0.479 N
+ATOM 864 H1' G 15 17.602 14.311 9.225 1.37 0.201 H
+ATOM 865 H2' G 15 16.941 14.984 6.627 1.37 0.097 H
+ATOM 866 H3' G 15 14.995 16.238 7.068 1.37 0.062 H
+ATOM 867 H4' G 15 16.237 17.397 9.575 1.37 0.117 H
+ATOM 868 H5'1 G 15 13.932 17.025 10.446 1.37 0.068 H
+ATOM 869 H5'2 G 15 13.955 18.051 8.995 1.37 0.068 H
+ATOM 870 HO2' G 15 19.003 15.550 7.326 0.35 0.419 H
+ATOM 871 H21 G 15 19.407 9.914 5.635 1.37 0.436 H
+ATOM 872 H22 G 15 19.997 11.425 6.290 1.37 0.436 H
+ATOM 873 H8 G 15 13.947 13.742 8.919 1.37 0.164 H
+ATOM 874 H1 G 15 17.278 9.315 5.820 1.37 0.342 H
+ATOM 875 P G 16 16.334 18.204 5.623 2.10 1.166 P
+ATOM 876 O1P G 16 14.998 17.851 5.093 1.60 -0.776 O
+ATOM 877 O2P G 16 16.846 19.585 5.472 1.60 -0.776 O1-
+ATOM 878 O5' G 16 17.413 17.194 4.985 1.60 -0.499 O
+ATOM 879 O3' G 16 19.655 17.775 2.248 1.60 -0.525 O
+ATOM 880 C1' G 16 19.772 14.402 3.418 2.18 0.019 C
+ATOM 881 C2' G 16 19.634 15.381 2.250 2.18 0.067 C
+ATOM 882 C3' G 16 19.098 16.639 2.914 2.18 0.202 C
+ATOM 883 C4' G 16 19.679 16.568 4.314 2.18 0.106 C
+ATOM 884 C5' G 16 18.799 17.315 5.312 2.18 0.056 C
+ATOM 885 O4' G 16 19.756 15.178 4.627 1.60 -0.355 O
+ATOM 886 O2' G 16 20.896 15.621 1.618 1.60 -0.614 O
+ATOM 887 N2 G 16 20.184 9.949 0.577 1.97 -0.967 N
+ATOM 888 O6 G 16 16.078 9.714 2.575 1.60 -0.560 O
+ATOM 889 C6 G 16 17.104 10.376 2.432 2.03 0.477 C
+ATOM 890 C5 G 16 17.428 11.635 3.007 2.03 0.174 C
+ATOM 891 N7 G 16 16.684 12.444 3.872 1.97 -0.571 N
+ATOM 892 C8 G 16 17.480 13.444 4.048 2.03 0.137 C
+ATOM 893 N9 G 16 18.676 13.416 3.409 1.97 0.049 N
+ATOM 894 C4 G 16 18.650 12.224 2.719 2.03 0.122 C
+ATOM 895 N3 G 16 19.635 11.747 1.924 1.97 -0.632 N
+ATOM 896 C2 G 16 19.322 10.563 1.388 2.03 0.766 C
+ATOM 897 N1 G 16 18.130 9.907 1.621 1.97 -0.479 N
+ATOM 898 H1' G 16 20.725 13.880 3.338 1.37 0.201 H
+ATOM 899 H2' G 16 18.905 15.000 1.530 1.37 0.097 H
+ATOM 900 H3' G 16 18.008 16.661 2.925 1.37 0.062 H
+ATOM 901 H4' G 16 20.680 16.995 4.317 1.37 0.117 H
+ATOM 902 H5'1 G 16 18.966 16.905 6.309 1.37 0.068 H
+ATOM 903 H5'2 G 16 19.075 18.370 5.308 1.37 0.068 H
+ATOM 904 HO2' G 16 21.362 16.419 2.073 0.35 0.419 H
+ATOM 905 H21 G 16 19.947 9.055 0.172 1.37 0.436 H
+ATOM 906 H22 G 16 21.073 10.379 0.366 1.37 0.436 H
+ATOM 907 H8 G 16 17.202 14.282 4.687 1.37 0.164 H
+ATOM 908 H1 G 16 17.975 9.040 1.191 1.37 0.342 H
+ATOM 909 P C 17 18.881 18.457 1.012 2.10 1.166 P
+ATOM 910 O1P C 17 17.426 18.344 1.258 1.60 -0.776 O
+ATOM 911 O2P C 17 19.486 19.784 0.761 1.60 -0.776 O1-
+ATOM 912 O5' C 17 19.260 17.489 -0.217 1.60 -0.499 O
+ATOM 913 O3' C 17 20.648 16.952 -3.751 1.60 -0.525 O
+ATOM 914 C1' C 17 19.817 13.999 -1.965 2.18 0.007 C
+ATOM 915 C2' C 17 19.618 14.853 -3.223 2.18 0.067 C
+ATOM 916 C3' C 17 19.889 16.275 -2.746 2.18 0.202 C
+ATOM 917 C4' C 17 20.771 16.082 -1.528 2.18 0.106 C
+ATOM 918 C5' C 17 20.629 17.247 -0.553 2.18 0.056 C
+ATOM 919 O4' C 17 20.338 14.859 -0.943 1.60 -0.355 O
+ATOM 920 O2' C 17 20.530 14.471 -4.259 1.60 -0.614 O
+ATOM 921 N4 C 17 15.091 11.586 -0.463 1.97 -0.953 N
+ATOM 922 C4 C 17 16.230 12.180 -0.819 2.03 0.818 C
+ATOM 923 N3 C 17 17.046 11.569 -1.688 1.97 -0.758 N
+ATOM 924 C2 C 17 18.217 12.146 -2.072 2.03 0.754 C
+ATOM 925 O2 C 17 18.975 11.594 -2.869 1.60 -0.625 O
+ATOM 926 N1 C 17 18.545 13.386 -1.540 1.97 -0.048 N
+ATOM 927 C6 C 17 17.725 14.020 -0.655 2.03 0.005 C
+ATOM 928 C5 C 17 16.565 13.457 -0.269 2.03 -0.521 C
+ATOM 929 H1' C 17 20.540 13.214 -2.175 1.37 0.203 H
+ATOM 930 H2' C 17 18.585 14.768 -3.569 1.37 0.097 H
+ATOM 931 H3' C 17 18.967 16.804 -2.502 1.37 0.062 H
+ATOM 932 H4' C 17 21.810 15.986 -1.837 1.37 0.117 H
+ATOM 933 H5'1 C 17 21.183 17.019 0.358 1.37 0.068 H
+ATOM 934 H5'2 C 17 21.047 18.145 -1.010 1.37 0.068 H
+ATOM 935 HO2' C 17 21.394 15.027 -4.179 0.35 0.419 H
+ATOM 936 H41 C 17 14.850 10.684 -0.849 1.37 0.423 H
+ATOM 937 H42 C 17 14.469 12.038 0.191 1.37 0.423 H
+ATOM 938 H6 C 17 18.014 14.992 -0.257 1.37 0.196 H
+ATOM 939 H5 C 17 15.903 13.957 0.439 1.37 0.193 H
+ATOM 940 P C 18 19.991 17.508 -5.122 2.10 1.166 P
+ATOM 941 O1P C 18 21.118 18.101 -5.882 1.60 -0.776 O
+ATOM 942 O2P C 18 18.844 18.355 -4.768 1.60 -0.776 O1-
+ATOM 943 O5' C 18 19.443 16.264 -6.002 1.60 -0.499 O
+ATOM 944 O3' C 18 18.923 14.896 -9.874 1.60 -0.525 O
+ATOM 945 C1' C 18 18.520 12.439 -7.171 2.18 0.007 C
+ATOM 946 C2' C 18 18.264 12.861 -8.628 2.18 0.067 C
+ATOM 947 C3' C 18 18.557 14.384 -8.597 2.18 0.202 C
+ATOM 948 C4' C 18 19.766 14.353 -7.643 2.18 0.106 C
+ATOM 949 C5' C 18 20.251 15.688 -7.020 2.18 0.056 C
+ATOM 950 O4' C 18 19.573 13.282 -6.716 1.60 -0.355 O
+ATOM 951 O2' C 18 19.153 12.119 -9.472 1.60 -0.614 O
+ATOM 952 N4 C 18 14.172 12.478 -3.853 1.97 -0.953 N
+ATOM 953 C4 C 18 15.212 12.494 -4.615 2.03 0.818 C
+ATOM 954 N3 C 18 15.334 11.487 -5.446 1.97 -0.758 N
+ATOM 955 C2 C 18 16.394 11.486 -6.283 2.03 0.754 C
+ATOM 956 O2 C 18 16.523 10.521 -7.028 1.60 -0.625 O
+ATOM 957 N1 C 18 17.303 12.548 -6.308 1.97 -0.048 N
+ATOM 958 C6 C 18 17.082 13.629 -5.495 2.03 0.005 C
+ATOM 959 C5 C 18 16.046 13.635 -4.628 2.03 -0.521 C
+ATOM 960 H1' C 18 18.887 11.410 -7.132 1.37 0.203 H
+ATOM 961 H2' C 18 17.246 12.639 -8.931 1.37 0.097 H
+ATOM 962 H3' C 18 17.739 14.936 -8.127 1.37 0.062 H
+ATOM 963 H4' C 18 20.608 14.035 -8.258 1.37 0.117 H
+ATOM 964 H5'1 C 18 21.245 15.492 -6.610 1.37 0.068 H
+ATOM 965 H5'2 C 18 20.360 16.412 -7.830 1.37 0.068 H
+ATOM 966 HO2' C 18 20.050 12.318 -9.195 0.35 0.419 H
+ATOM 967 H41 C 18 14.098 13.150 -3.118 1.37 0.423 H
+ATOM 968 H42 C 18 13.699 11.584 -3.808 1.37 0.423 H
+ATOM 969 H6 C 18 17.738 14.487 -5.548 1.37 0.196 H
+ATOM 970 H5 C 18 15.886 14.477 -3.975 1.37 0.193 H
+ATOM 971 P C 19 17.824 15.354 -10.939 2.10 1.166 P
+ATOM 972 O1P C 19 18.530 15.616 -12.214 1.60 -0.776 O
+ATOM 973 O2P C 19 17.005 16.416 -10.335 1.60 -0.776 O1-
+ATOM 974 O5' C 19 16.866 14.093 -11.173 1.60 -0.499 O
+ATOM 975 O3' C 19 14.769 12.800 -14.090 1.60 -0.525 O1-
+ATOM 976 C1' C 19 14.501 10.911 -10.942 2.18 0.007 C
+ATOM 977 C2' C 19 13.866 11.356 -12.278 2.18 0.067 C
+ATOM 978 C3' C 19 14.784 12.526 -12.687 2.18 0.202 C
+ATOM 979 C4' C 19 16.134 11.988 -12.209 2.18 0.106 C
+ATOM 980 C5' C 19 17.224 13.068 -12.076 2.18 0.056 C
+ATOM 981 O4' C 19 15.887 11.240 -11.018 1.60 -0.355 O
+ATOM 982 O2' C 19 13.892 10.265 -13.207 1.60 -0.614 O
+ATOM 983 N4 C 19 12.143 12.789 -6.376 1.97 -0.953 N
+ATOM 984 C4 C 19 12.722 12.377 -7.452 2.03 0.818 C
+ATOM 985 N3 C 19 12.104 11.424 -8.109 1.97 -0.758 N
+ATOM 986 C2 C 19 12.677 10.971 -9.246 2.03 0.754 C
+ATOM 987 O2 C 19 12.109 10.068 -9.850 1.60 -0.625 O
+ATOM 988 N1 C 19 13.854 11.538 -9.745 1.97 -0.048 N
+ATOM 989 C6 C 19 14.393 12.621 -9.098 2.03 0.005 C
+ATOM 990 C5 C 19 13.856 13.067 -7.943 2.03 -0.521 C
+ATOM 991 H1' C 19 14.438 9.824 -10.841 1.37 0.203 H
+ATOM 992 H2' C 19 12.833 11.686 -12.160 1.37 0.097 H
+ATOM 993 H3' C 19 14.506 13.419 -12.125 1.37 0.062 H
+ATOM 994 H4' C 19 16.487 11.276 -12.955 1.37 0.117 H
+ATOM 995 H5'1 C 19 18.154 12.594 -11.762 1.37 0.068 H
+ATOM 996 H5'2 C 19 17.377 13.494 -13.070 1.37 0.068 H
+ATOM 997 HO2' C 19 14.798 9.954 -13.261 0.35 0.419 H
+ATOM 998 H41 C 19 12.672 13.342 -5.732 1.37 0.423 H
+ATOM 999 H42 C 19 11.358 12.238 -6.068 1.37 0.423 H
+ATOM 1000 H6 C 19 15.243 13.139 -9.517 1.37 0.196 H
+ATOM 1001 H5 C 19 14.285 13.910 -7.427 1.37 0.193 H
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/PDB/model_outNB.pdb b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/PDB/model_outNB.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..3b034d8daa07226988034ea75c0a45fd27d18631
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/PDB/model_outNB.pdb
@@ -0,0 +1,1002 @@
+ HEADER output from qmiff
+ HEADER atom radii in columns 55-60
+ HEADER atom charges in columns 61-67
+ATOM 1 N MEN 1 9.805 -1.280 1.817 1.97 0.159 N1+
+ATOM 2 CA MEN 1 11.230 -1.648 2.111 2.18 0.022 C
+ATOM 3 C MEN 1 12.197 -0.841 1.235 2.03 0.612 C
+ATOM 4 O MEN 1 12.897 -1.391 0.383 1.60 -0.571 O
+ATOM 5 CB MEN 1 11.339 -3.143 1.793 2.18 0.086 C
+ATOM 6 CG MEN 1 10.489 -3.941 2.784 2.18 0.033 C
+ATOM 7 SD MEN 1 11.262 -5.550 3.093 1.89 -0.277 S
+ATOM 8 CE MEN 1 12.283 -5.043 4.498 2.18 -0.034 C
+ATOM 9 HN1 MEN 1 9.176 -1.834 2.416 1.37 0.198 H
+ATOM 10 HN2 MEN 1 9.663 -0.277 2.005 1.37 0.198 H
+ATOM 11 HN3 MEN 1 9.596 -1.476 0.828 1.37 0.198 H
+ATOM 12 HA MEN 1 11.450 -1.480 3.154 1.37 0.112 H
+ATOM 13 HB1 MEN 1 12.370 -3.453 1.872 1.37 0.013 H
+ATOM 14 HB2 MEN 1 10.985 -3.322 0.787 1.37 0.013 H
+ATOM 15 HG1 MEN 1 9.502 -4.090 2.372 1.37 0.029 H
+ATOM 16 HG2 MEN 1 10.413 -3.396 3.711 1.37 0.029 H
+ATOM 19 HE1 MEN 1 11.674 -5.006 5.391 1.37 0.060 H
+ATOM 20 HE2 MEN 1 13.086 -5.755 4.633 1.37 0.060 H
+ATOM 21 HE3 MEN 1 12.699 -4.067 4.309 1.37 0.060 H
+ATOM 22 N AS- 2 12.251 0.449 1.435 1.97 -0.516 N
+ATOM 23 CA AS- 2 13.177 1.297 0.625 2.18 0.038 C
+ATOM 24 C AS- 2 14.591 1.209 1.202 2.03 0.537 C
+ATOM 25 O AS- 2 15.573 1.068 0.478 1.60 -0.582 O
+ATOM 26 CB AS- 2 12.630 2.720 0.751 2.18 -0.030 C
+ATOM 27 CG AS- 2 11.638 2.989 -0.382 2.03 0.799 C
+ATOM 28 OD1 AS- 2 10.536 3.422 -0.087 1.60 -0.801 O
+ATOM 29 OD2 AS- 2 11.996 2.757 -1.525 1.60 -0.801 O1-
+ATOM 30 HN AS- 2 11.688 0.859 2.125 1.37 0.294 H
+ATOM 31 HA AS- 2 13.186 0.946 -0.407 1.37 0.088 H
+ATOM 32 HB1 AS- 2 13.445 3.425 0.688 1.37 -0.012 H
+ATOM 33 HB2 AS- 2 12.131 2.830 1.703 1.37 -0.012 H
+ATOM 34 N ALA 3 14.705 1.291 2.505 1.97 -0.416 N
+ATOM 35 CA ALA 3 16.040 1.216 3.178 2.18 0.034 C
+ATOM 36 C ALA 3 15.858 1.410 4.681 2.03 0.597 C
+ATOM 37 O ALA 3 16.522 0.768 5.488 1.60 -0.568 O
+ATOM 38 CB ALA 3 16.861 2.372 2.612 2.18 -0.182 C
+ATOM 39 HN ALA 3 13.905 1.408 3.049 1.37 0.272 H
+ATOM 40 HA ALA 3 16.522 0.274 2.968 1.37 0.082 H
+ATOM 41 HB1 ALA 3 17.399 2.039 1.737 1.37 0.060 H
+ATOM 42 HB2 ALA 3 17.562 2.000 3.000 1.37 0.060 H
+ATOM 43 HB3 ALA 3 16.196 3.178 2.343 1.37 0.060 H
+ATOM 44 N GLN 4 14.965 2.284 5.069 1.97 -0.416 N
+ATOM 45 CA GLN 4 14.726 2.521 6.524 2.18 -0.003 C
+ATOM 46 C GLN 4 14.107 1.276 7.161 2.03 0.597 C
+ATOM 47 O GLN 4 14.536 0.821 8.220 1.60 -0.568 O
+ATOM 48 CB GLN 4 13.745 3.690 6.592 2.18 -0.004 C
+ATOM 49 CG GLN 4 13.735 4.257 8.012 2.18 -0.064 C
+ATOM 50 CD GLN 4 12.358 4.847 8.318 2.03 0.695 C
+ATOM 51 OE1 GLN 4 11.910 5.772 7.644 1.60 -0.609 O
+ATOM 52 NE2 GLN 4 11.657 4.360 9.305 1.97 -0.941 N
+ATOM 53 HN GLN 4 14.447 2.780 4.399 1.37 0.272 H
+ATOM 54 HA GLN 4 15.647 2.781 7.021 1.37 0.085 H
+ATOM 55 HB1 GLN 4 12.753 3.344 6.337 1.37 0.017 H
+ATOM 56 HB2 GLN 4 14.052 4.458 5.895 1.37 0.017 H
+ATOM 57 HG1 GLN 4 14.484 5.029 8.098 1.37 0.035 H
+ATOM 58 HG2 GLN 4 13.953 3.464 8.715 1.37 0.035 H
+ATOM 59 HE21 GLN 4 10.770 4.734 9.509 1.37 0.425 H
+ATOM 60 HE22 GLN 4 12.018 3.620 9.845 1.37 0.425 H
+ATOM 61 N THR 5 13.116 0.712 6.523 1.97 -0.416 N
+ATOM 62 CA THR 5 12.470 -0.514 7.066 2.18 -0.039 C
+ATOM 63 C THR 5 13.483 -1.655 6.961 2.03 0.597 C
+ATOM 64 O THR 5 13.671 -2.439 7.888 1.60 -0.568 O
+ATOM 65 CB THR 5 11.203 -0.703 6.185 2.18 0.365 C
+ATOM 66 OG1 THR 5 10.072 -0.230 6.901 1.60 -0.676 O
+ATOM 67 CG2 THR 5 10.971 -2.170 5.807 2.18 -0.244 C
+ATOM 68 HN THR 5 12.815 1.081 5.669 1.37 0.272 H
+ATOM 69 HA THR 5 12.190 -0.363 8.097 1.37 0.101 H
+ATOM 70 HB THR 5 11.312 -0.122 5.280 1.37 0.004 H
+ATOM 71 HG1 THR 5 9.662 0.467 6.383 1.37 0.410 H
+ATOM 72 HG21 THR 5 11.195 -2.799 6.654 1.37 0.064 H
+ATOM 73 HG22 THR 5 11.619 -2.427 4.983 1.37 0.064 H
+ATOM 74 HG23 THR 5 9.941 -2.307 5.514 1.37 0.064 H
+ATOM 75 N AR+ 6 14.144 -1.735 5.842 1.97 -0.348 N
+ATOM 76 CA AR+ 6 15.167 -2.797 5.649 2.18 -0.264 C
+ATOM 77 C AR+ 6 16.303 -2.610 6.648 2.03 0.734 C
+ATOM 78 O AR+ 6 16.793 -3.566 7.245 1.60 -0.589 O
+ATOM 79 CB AR+ 6 15.663 -2.615 4.215 2.18 -0.001 C
+ATOM 80 CG AR+ 6 14.993 -3.644 3.298 2.18 0.039 C
+ATOM 81 CD AR+ 6 16.008 -4.141 2.267 2.18 0.049 C
+ATOM 82 NE AR+ 6 16.363 -2.930 1.471 1.97 -0.530 N1+
+ATOM 83 CZ AR+ 6 17.543 -2.795 0.898 2.03 0.808 C
+ATOM 84 NH1 AR+ 6 18.460 -3.733 0.970 1.97 -0.863 N
+ATOM 85 NH2 AR+ 6 17.802 -1.705 0.231 1.97 -0.863 N
+ATOM 86 HN AR+ 6 13.973 -1.081 5.131 1.37 0.275 H
+ATOM 87 HA AR+ 6 14.723 -3.765 5.773 1.37 0.156 H
+ATOM 88 HB1 AR+ 6 16.730 -2.743 4.188 1.37 0.033 H
+ATOM 89 HB2 AR+ 6 15.413 -1.618 3.875 1.37 0.033 H
+ATOM 90 HG1 AR+ 6 14.160 -3.185 2.788 1.37 0.029 H
+ATOM 91 HG2 AR+ 6 14.641 -4.478 3.888 1.37 0.029 H
+ATOM 92 HD1 AR+ 6 15.563 -4.884 1.628 1.37 0.069 H
+ATOM 93 HD2 AR+ 6 16.877 -4.538 2.768 1.37 0.069 H
+ATOM 94 HE AR+ 6 15.667 -2.178 1.366 1.37 0.346 H
+ATOM 95 HH11 AR+ 6 18.283 -4.580 1.465 1.37 0.448 H
+ATOM 96 HH12 AR+ 6 19.345 -3.595 0.526 1.37 0.448 H
+ATOM 97 HH21 AR+ 6 17.110 -0.986 0.161 1.37 0.448 H
+ATOM 98 HH22 AR+ 6 18.691 -1.587 -0.210 1.37 0.448 H
+ATOM 99 N AR+ 7 16.711 -1.387 6.858 1.97 -0.348 N
+ATOM 100 CA AR+ 7 17.799 -1.110 7.843 2.18 -0.264 C
+ATOM 101 C AR+ 7 17.356 -1.638 9.222 2.03 0.734 C
+ATOM 102 O AR+ 7 18.177 -2.007 10.054 1.60 -0.589 O
+ATOM 103 CB AR+ 7 17.970 0.426 7.795 2.18 -0.001 C
+ATOM 104 CG AR+ 7 18.638 0.989 9.065 2.18 0.039 C
+ATOM 105 CD AR+ 7 18.277 2.473 9.199 2.18 0.049 C
+ATOM 106 NE AR+ 7 17.839 2.654 10.616 1.97 -0.530 N1+
+ATOM 107 CZ AR+ 7 16.720 2.123 11.071 2.03 0.808 C
+ATOM 108 NH1 AR+ 7 15.957 1.357 10.321 1.97 -0.863 N
+ATOM 109 NH2 AR+ 7 16.364 2.362 12.302 1.97 -0.863 N
+ATOM 110 HN AR+ 7 16.282 -0.646 6.380 1.37 0.275 H
+ATOM 111 HA AR+ 7 18.714 -1.591 7.531 1.37 0.156 H
+ATOM 112 HB1 AR+ 7 17.001 0.883 7.669 1.37 0.033 H
+ATOM 113 HB2 AR+ 7 18.583 0.678 6.943 1.37 0.033 H
+ATOM 114 HG1 AR+ 7 19.709 0.889 8.984 1.37 0.029 H
+ATOM 115 HG2 AR+ 7 18.290 0.458 9.936 1.37 0.029 H
+ATOM 116 HD1 AR+ 7 17.470 2.730 8.529 1.37 0.069 H
+ATOM 117 HD2 AR+ 7 19.144 3.086 8.994 1.37 0.069 H
+ATOM 118 HE AR+ 7 18.427 3.208 11.255 1.37 0.346 H
+ATOM 119 HH11 AR+ 7 16.203 1.159 9.377 1.37 0.448 H
+ATOM 120 HH12 AR+ 7 15.125 0.962 10.703 1.37 0.448 H
+ATOM 121 HH21 AR+ 7 16.936 2.940 12.884 1.37 0.448 H
+ATOM 122 HH22 AR+ 7 15.520 1.970 12.663 1.37 0.448 H
+ATOM 123 N AR+ 8 16.063 -1.701 9.464 1.97 -0.348 N
+ATOM 124 CA AR+ 8 15.555 -2.226 10.777 2.18 -0.264 C
+ATOM 125 C AR+ 8 16.189 -3.582 11.084 2.03 0.734 C
+ATOM 126 O AR+ 8 16.501 -3.895 12.233 1.60 -0.589 O
+ATOM 127 CB AR+ 8 14.046 -2.383 10.599 2.18 -0.001 C
+ATOM 128 CG AR+ 8 13.366 -2.378 11.973 2.18 0.039 C
+ATOM 129 CD AR+ 8 13.404 -0.966 12.567 2.18 0.049 C
+ATOM 130 NE AR+ 8 12.716 -0.104 11.559 1.97 -0.530 N1+
+ATOM 131 CZ AR+ 8 11.406 -0.137 11.405 2.03 0.808 C
+ATOM 132 NH1 AR+ 8 10.648 -0.919 12.139 1.97 -0.863 N
+ATOM 133 NH2 AR+ 8 10.851 0.621 10.499 1.97 -0.863 N
+ATOM 134 HN AR+ 8 15.427 -1.412 8.780 1.37 0.275 H
+ATOM 135 HA AR+ 8 15.765 -1.525 11.568 1.37 0.156 H
+ATOM 136 HB1 AR+ 8 13.838 -3.317 10.101 1.37 0.033 H
+ATOM 137 HB2 AR+ 8 13.667 -1.565 10.004 1.37 0.033 H
+ATOM 138 HG1 AR+ 8 13.886 -3.057 12.633 1.37 0.029 H
+ATOM 139 HG2 AR+ 8 12.339 -2.696 11.866 1.37 0.029 H
+ATOM 140 HD1 AR+ 8 14.423 -0.638 12.696 1.37 0.069 H
+ATOM 141 HD2 AR+ 8 12.877 -0.941 13.512 1.37 0.069 H
+ATOM 142 HE AR+ 8 13.277 0.530 10.972 1.37 0.346 H
+ATOM 143 HH11 AR+ 8 11.053 -1.510 12.835 1.37 0.448 H
+ATOM 144 HH12 AR+ 8 9.658 -0.923 12.000 1.37 0.448 H
+ATOM 145 HH21 AR+ 8 11.417 1.218 9.931 1.37 0.448 H
+ATOM 146 HH22 AR+ 8 9.859 0.604 10.373 1.37 0.448 H
+ATOM 147 N GL- 9 16.414 -4.378 10.068 1.97 -0.516 N
+ATOM 148 CA GL- 9 17.064 -5.702 10.294 2.18 0.040 C
+ATOM 149 C GL- 9 18.496 -5.442 10.735 2.03 0.537 C
+ATOM 150 O GL- 9 19.030 -6.124 11.609 1.60 -0.582 O
+ATOM 151 CB GL- 9 17.025 -6.421 8.944 2.18 0.056 C
+ATOM 152 CG GL- 9 15.591 -6.858 8.638 2.18 0.014 C
+ATOM 153 CD GL- 9 15.613 -8.180 7.868 2.03 0.805 C
+ATOM 154 OE1 GL- 9 15.647 -9.217 8.510 1.60 -0.819 O
+ATOM 155 OE2 GL- 9 15.596 -8.133 6.649 1.60 -0.819 O1-
+ATOM 156 HN GL- 9 16.175 -4.092 9.160 1.37 0.294 H
+ATOM 157 HA GL- 9 16.535 -6.267 11.046 1.37 0.111 H
+ATOM 158 HB1 GL- 9 17.665 -7.290 8.981 1.37 -0.017 H
+ATOM 159 HB2 GL- 9 17.372 -5.752 8.169 1.37 -0.017 H
+ATOM 160 HG1 GL- 9 15.104 -6.103 8.040 1.37 -0.042 H
+ATOM 161 HG2 GL- 9 15.051 -6.989 9.565 1.37 -0.042 H
+ATOM 162 N AR+ 10 19.106 -4.423 10.186 1.97 -0.348 N
+ATOM 163 CA AR+ 10 20.479 -4.066 10.620 2.18 -0.264 C
+ATOM 164 C AR+ 10 20.391 -3.541 12.059 2.03 0.734 C
+ATOM 165 O AR+ 10 21.321 -3.689 12.851 1.60 -0.589 O
+ATOM 166 CB AR+ 10 20.955 -2.987 9.644 2.18 -0.001 C
+ATOM 167 CG AR+ 10 21.866 -3.625 8.592 2.18 0.039 C
+ATOM 168 CD AR+ 10 21.774 -2.839 7.277 2.18 0.049 C
+ATOM 169 NE AR+ 10 23.194 -2.631 6.854 1.97 -0.530 N1+
+ATOM 170 CZ AR+ 10 24.000 -1.829 7.525 2.03 0.808 C
+ATOM 171 NH1 AR+ 10 23.581 -1.155 8.573 1.97 -0.863 N
+ATOM 172 NH2 AR+ 10 25.239 -1.702 7.138 1.97 -0.863 N
+ATOM 173 HN AR+ 10 18.637 -3.865 9.528 1.37 0.275 H
+ATOM 174 HA AR+ 10 21.125 -4.930 10.573 1.37 0.156 H
+ATOM 175 HB1 AR+ 10 21.501 -2.231 10.183 1.37 0.033 H
+ATOM 176 HB2 AR+ 10 20.103 -2.541 9.154 1.37 0.033 H
+ATOM 177 HG1 AR+ 10 21.556 -4.645 8.420 1.37 0.029 H
+ATOM 178 HG2 AR+ 10 22.886 -3.615 8.948 1.37 0.029 H
+ATOM 179 HD1 AR+ 10 21.294 -1.886 7.438 1.37 0.069 H
+ATOM 180 HD2 AR+ 10 21.237 -3.413 6.533 1.37 0.069 H
+ATOM 181 HE AR+ 10 23.550 -3.124 6.022 1.37 0.346 H
+ATOM 182 HH11 AR+ 10 22.634 -1.238 8.883 1.37 0.448 H
+ATOM 183 HH12 AR+ 10 24.213 -0.557 9.064 1.37 0.448 H
+ATOM 184 HH21 AR+ 10 25.569 -2.209 6.342 1.37 0.448 H
+ATOM 185 HH22 AR+ 10 25.860 -1.098 7.639 1.37 0.448 H
+ATOM 186 N AR+ 11 19.263 -2.959 12.419 1.97 -0.348 N
+ATOM 187 CA AR+ 11 19.075 -2.462 13.798 2.18 -0.264 C
+ATOM 188 C AR+ 11 18.590 -3.591 14.702 2.03 0.734 C
+ATOM 189 O AR+ 11 18.414 -3.389 15.901 1.60 -0.589 O
+ATOM 190 CB AR+ 11 17.982 -1.396 13.707 2.18 -0.001 C
+ATOM 191 CG AR+ 11 18.383 -0.278 12.746 2.18 0.039 C
+ATOM 192 CD AR+ 11 19.689 0.380 13.206 2.18 0.049 C
+ATOM 193 NE AR+ 11 20.578 0.355 12.001 1.97 -0.530 N1+
+ATOM 194 CZ AR+ 11 21.758 0.945 12.005 2.03 0.808 C
+ATOM 195 NH1 AR+ 11 22.208 1.576 13.066 1.97 -0.863 N
+ATOM 196 NH2 AR+ 11 22.495 0.902 10.930 1.97 -0.863 N
+ATOM 197 HN AR+ 11 18.530 -2.872 11.787 1.37 0.275 H
+ATOM 198 HA AR+ 11 19.985 -2.039 14.180 1.37 0.156 H
+ATOM 199 HB1 AR+ 11 17.817 -0.984 14.681 1.37 0.033 H
+ATOM 200 HB2 AR+ 11 17.069 -1.855 13.354 1.37 0.033 H
+ATOM 201 HG1 AR+ 11 17.602 0.463 12.725 1.37 0.029 H
+ATOM 202 HG2 AR+ 11 18.510 -0.686 11.760 1.37 0.029 H
+ATOM 203 HD1 AR+ 11 20.137 -0.184 14.011 1.37 0.069 H
+ATOM 204 HD2 AR+ 11 19.504 1.397 13.518 1.37 0.069 H
+ATOM 205 HE AR+ 11 20.261 -0.133 11.151 1.37 0.346 H
+ATOM 206 HH11 AR+ 11 21.660 1.622 13.899 1.37 0.448 H
+ATOM 207 HH12 AR+ 11 23.107 2.014 13.038 1.37 0.448 H
+ATOM 208 HH21 AR+ 11 22.164 0.425 10.115 1.37 0.448 H
+ATOM 209 HH22 AR+ 11 23.391 1.345 10.920 1.37 0.448 H
+ATOM 210 N ALA 12 18.361 -4.780 14.173 1.97 -0.416 N
+ATOM 211 CA ALA 12 17.893 -5.911 15.043 2.18 0.034 C
+ATOM 212 C ALA 12 18.836 -6.028 16.239 2.03 0.597 C
+ATOM 213 O ALA 12 18.428 -6.293 17.368 1.60 -0.568 O
+ATOM 214 CB ALA 12 17.979 -7.154 14.160 2.18 -0.182 C
+ATOM 215 HN ALA 12 18.500 -4.929 13.216 1.37 0.272 H
+ATOM 216 HA ALA 12 16.878 -5.749 15.369 1.37 0.082 H
+ATOM 217 HB1 ALA 12 19.004 -7.490 14.112 1.37 0.060 H
+ATOM 218 HB2 ALA 12 17.633 -6.909 13.166 1.37 0.060 H
+ATOM 219 HB3 ALA 12 17.362 -7.936 14.576 1.37 0.060 H
+ATOM 220 N GL- 13 20.093 -5.782 15.992 1.97 -0.516 N
+ATOM 221 CA GL- 13 21.098 -5.815 17.080 2.18 0.040 C
+ATOM 222 C GL- 13 20.875 -4.611 18.003 2.03 0.537 C
+ATOM 223 O GL- 13 21.068 -4.687 19.215 1.60 -0.582 O
+ATOM 224 CB GL- 13 22.467 -5.714 16.391 2.18 0.056 C
+ATOM 225 CG GL- 13 22.634 -6.845 15.366 2.18 0.014 C
+ATOM 226 CD GL- 13 23.536 -7.939 15.943 2.03 0.805 C
+ATOM 227 OE1 GL- 13 23.007 -8.948 16.379 1.60 -0.819 O
+ATOM 228 OE2 GL- 13 24.741 -7.749 15.937 1.60 -0.819 O1-
+ATOM 229 HN GL- 13 20.368 -5.548 15.085 1.37 0.294 H
+ATOM 230 HA GL- 13 21.018 -6.732 17.623 1.37 0.111 H
+ATOM 231 HB1 GL- 13 23.247 -5.785 17.135 1.37 -0.017 H
+ATOM 232 HB2 GL- 13 22.542 -4.761 15.887 1.37 -0.017 H
+ATOM 233 HG1 GL- 13 23.083 -6.449 14.466 1.37 -0.042 H
+ATOM 234 HG2 GL- 13 21.667 -7.265 15.130 1.37 -0.042 H
+ATOM 235 N LY+ 14 20.470 -3.498 17.438 1.97 -0.348 N
+ATOM 236 CA LY+ 14 20.228 -2.272 18.258 2.18 -0.240 C
+ATOM 237 C LY+ 14 18.994 -2.459 19.149 2.03 0.734 C
+ATOM 238 O LY+ 14 18.975 -2.033 20.303 1.60 -0.589 O
+ATOM 239 CB LY+ 14 19.995 -1.140 17.253 2.18 -0.009 C
+ATOM 240 CG LY+ 14 21.325 -0.758 16.599 2.18 0.019 C
+ATOM 241 CD LY+ 14 22.175 0.043 17.587 2.18 -0.048 C
+ATOM 242 CE LY+ 14 23.658 -0.191 17.291 2.18 -0.014 C
+ATOM 243 NZ LY+ 14 24.362 0.145 18.559 1.97 -0.385 N1+
+ATOM 244 HN LY+ 14 20.328 -3.472 16.470 1.37 0.275 H
+ATOM 245 HA LY+ 14 21.093 -2.048 18.853 1.37 0.143 H
+ATOM 246 HB1 LY+ 14 19.589 -0.281 17.768 1.37 0.036 H
+ATOM 247 HB2 LY+ 14 19.301 -1.467 16.493 1.37 0.036 H
+ATOM 248 HG1 LY+ 14 21.136 -0.157 15.723 1.37 0.010 H
+ATOM 249 HG2 LY+ 14 21.855 -1.655 16.312 1.37 0.010 H
+ATOM 250 HD1 LY+ 14 21.957 -0.278 18.594 1.37 0.062 H
+ATOM 251 HD2 LY+ 14 21.949 1.094 17.487 1.37 0.062 H
+ATOM 252 HE1 LY+ 14 23.992 0.461 16.499 1.37 0.113 H
+ATOM 253 HE2 LY+ 14 23.828 -1.226 17.026 1.37 0.113 H
+ATOM 254 HZ1 LY+ 14 25.376 0.010 18.436 1.37 0.340 H
+ATOM 255 HZ2 LY+ 14 24.174 1.127 18.807 1.37 0.340 H
+ATOM 256 HZ3 LY+ 14 24.024 -0.469 19.313 1.37 0.340 H
+ATOM 257 N GLN 15 17.964 -3.089 18.636 1.97 -0.416 N
+ATOM 258 CA GLN 15 16.731 -3.305 19.450 2.18 -0.003 C
+ATOM 259 C GLN 15 17.034 -4.206 20.641 2.03 0.597 C
+ATOM 260 O GLN 15 16.497 -4.015 21.729 1.60 -0.568 O
+ATOM 261 CB GLN 15 15.742 -3.992 18.508 2.18 -0.004 C
+ATOM 262 CG GLN 15 14.863 -2.943 17.822 2.18 -0.064 C
+ATOM 263 CD GLN 15 14.671 -3.315 16.350 2.03 0.695 C
+ATOM 264 OE1 GLN 15 13.554 -3.290 15.836 1.60 -0.609 O
+ATOM 265 NE2 GLN 15 15.708 -3.662 15.640 1.97 -0.941 N
+ATOM 266 HN GLN 15 18.001 -3.420 17.715 1.37 0.272 H
+ATOM 267 HA GLN 15 16.329 -2.365 19.788 1.37 0.085 H
+ATOM 268 HB1 GLN 15 15.121 -4.664 19.075 1.37 0.017 H
+ATOM 269 HB2 GLN 15 16.288 -4.553 17.764 1.37 0.017 H
+ATOM 270 HG1 GLN 15 15.338 -1.976 17.886 1.37 0.035 H
+ATOM 271 HG2 GLN 15 13.901 -2.907 18.311 1.37 0.035 H
+ATOM 272 HE21 GLN 15 16.600 -3.681 16.055 1.37 0.425 H
+ATOM 273 HE22 GLN 15 15.597 -3.903 14.693 1.37 0.425 H
+ATOM 274 N ALA 16 17.884 -5.185 20.460 1.97 -0.416 N
+ATOM 275 CA ALA 16 18.215 -6.100 21.593 2.18 0.034 C
+ATOM 276 C ALA 16 18.828 -5.301 22.742 2.03 0.597 C
+ATOM 277 O ALA 16 18.649 -5.633 23.912 1.60 -0.568 O
+ATOM 278 CB ALA 16 19.223 -7.104 21.030 2.18 -0.182 C
+ATOM 279 HN ALA 16 18.299 -5.317 19.582 1.37 0.272 H
+ATOM 280 HA ALA 16 17.327 -6.609 21.928 1.37 0.082 H
+ATOM 281 HB1 ALA 16 19.140 -7.132 19.953 1.37 0.060 H
+ATOM 282 HB2 ALA 16 19.016 -8.085 21.432 1.37 0.060 H
+ATOM 283 HB3 ALA 16 20.223 -6.806 21.307 1.37 0.060 H
+ATOM 284 N GLN 17 19.526 -4.241 22.429 1.97 -0.416 N
+ATOM 285 CA GLN 17 20.129 -3.401 23.505 2.18 -0.003 C
+ATOM 286 C GLN 17 19.011 -2.692 24.273 2.03 0.597 C
+ATOM 287 O GLN 17 18.925 -2.776 25.497 1.60 -0.568 O
+ATOM 288 CB GLN 17 21.017 -2.386 22.781 2.18 -0.004 C
+ATOM 289 CG GLN 17 22.477 -2.841 22.849 2.18 -0.064 C
+ATOM 290 CD GLN 17 22.807 -3.692 21.621 2.03 0.695 C
+ATOM 291 OE1 GLN 17 23.566 -3.269 20.752 1.60 -0.609 O
+ATOM 292 NE2 GLN 17 22.274 -4.877 21.502 1.97 -0.941 N
+ATOM 293 HN GLN 17 19.637 -3.991 21.486 1.37 0.272 H
+ATOM 294 HA GLN 17 20.721 -4.008 24.172 1.37 0.085 H
+ATOM 295 HB1 GLN 17 20.921 -1.420 23.255 1.37 0.017 H
+ATOM 296 HB2 GLN 17 20.710 -2.312 21.748 1.37 0.017 H
+ATOM 297 HG1 GLN 17 22.630 -3.427 23.742 1.37 0.035 H
+ATOM 298 HG2 GLN 17 23.123 -1.975 22.871 1.37 0.035 H
+ATOM 299 HE21 GLN 17 21.667 -5.215 22.198 1.37 0.425 H
+ATOM 300 HE22 GLN 17 22.481 -5.431 20.715 1.37 0.425 H
+ATOM 301 N TRP 18 18.145 -2.007 23.569 1.97 -0.416 N
+ATOM 302 CA TRP 18 17.015 -1.302 24.242 2.18 -0.027 C
+ATOM 303 C TRP 18 16.042 -2.320 24.830 2.03 0.597 C
+ATOM 304 O TRP 18 15.678 -2.257 26.004 1.60 -0.568 O
+ATOM 305 CB TRP 18 16.327 -0.503 23.142 2.18 -0.005 C
+ATOM 306 CG TRP 18 15.211 0.302 23.732 2.03 -0.141 C
+ATOM 307 CD1 TRP 18 15.325 1.536 24.275 2.03 -0.164 C
+ATOM 308 CD2 TRP 18 13.815 -0.063 23.838 2.03 0.124 C
+ATOM 309 NE1 TRP 18 14.074 1.947 24.708 1.97 -0.342 N
+ATOM 310 CE2 TRP 18 13.111 0.989 24.460 2.03 0.138 C
+ATOM 311 CE3 TRP 18 13.102 -1.200 23.456 2.03 -0.239 C
+ATOM 312 CZ2 TRP 18 11.737 0.905 24.692 2.03 -0.260 C
+ATOM 313 CZ3 TRP 18 11.724 -1.284 23.689 2.03 -0.197 C
+ATOM 314 CH2 TRP 18 11.044 -0.235 24.306 2.03 -0.113 C
+ATOM 315 HN TRP 18 18.230 -1.970 22.594 1.37 0.272 H
+ATOM 316 HA TRP 18 17.381 -0.639 25.003 1.37 0.112 H
+ATOM 317 HB1 TRP 18 15.928 -1.189 22.405 1.37 0.034 H
+ATOM 318 HB2 TRP 18 17.037 0.152 22.674 1.37 0.034 H
+ATOM 319 HD1 TRP 18 16.239 2.107 24.356 1.37 0.206 H
+ATOM 320 HE1 TRP 18 13.877 2.804 25.140 1.37 0.341 H
+ATOM 321 HE3 TRP 18 13.620 -2.015 22.977 1.37 0.170 H
+ATOM 322 HZ2 TRP 18 11.216 1.709 25.165 1.37 0.157 H
+ATOM 323 HZ3 TRP 18 11.188 -2.158 23.395 1.37 0.145 H
+ATOM 324 HH2 TRP 18 9.981 -0.309 24.482 1.37 0.142 H
+ATOM 325 N LY+ 19 15.599 -3.244 24.019 1.97 -0.348 N
+ATOM 326 CA LY+ 19 14.622 -4.264 24.509 2.18 -0.240 C
+ATOM 327 C LY+ 19 15.221 -5.098 25.650 2.03 0.734 C
+ATOM 328 O LY+ 19 14.494 -5.757 26.394 1.60 -0.589 O
+ATOM 329 CB LY+ 19 14.329 -5.163 23.304 2.18 -0.009 C
+ATOM 330 CG LY+ 19 13.511 -4.390 22.268 2.18 0.019 C
+ATOM 331 CD LY+ 19 12.863 -5.373 21.290 2.18 -0.048 C
+ATOM 332 CE LY+ 19 11.485 -4.851 20.876 2.18 -0.014 C
+ATOM 333 NZ LY+ 19 10.652 -6.071 20.684 1.97 -0.385 N1+
+ATOM 334 HN LY+ 19 15.894 -3.249 23.077 1.37 0.275 H
+ATOM 335 HA LY+ 19 13.717 -3.780 24.832 1.37 0.143 H
+ATOM 336 HB1 LY+ 19 13.768 -6.026 23.629 1.37 0.036 H
+ATOM 337 HB2 LY+ 19 15.259 -5.486 22.861 1.37 0.036 H
+ATOM 338 HG1 LY+ 19 14.159 -3.720 21.724 1.37 0.010 H
+ATOM 339 HG2 LY+ 19 12.742 -3.820 22.770 1.37 0.010 H
+ATOM 340 HD1 LY+ 19 12.752 -6.336 21.767 1.37 0.062 H
+ATOM 341 HD2 LY+ 19 13.488 -5.474 20.415 1.37 0.062 H
+ATOM 342 HE1 LY+ 19 11.553 -4.300 19.951 1.37 0.113 H
+ATOM 343 HE2 LY+ 19 11.070 -4.228 21.657 1.37 0.113 H
+ATOM 344 HZ1 LY+ 19 9.700 -5.797 20.401 1.37 0.340 H
+ATOM 345 HZ2 LY+ 19 11.071 -6.661 19.951 1.37 0.340 H
+ATOM 346 HZ3 LY+ 19 10.608 -6.600 21.567 1.37 0.340 H
+ATOM 347 N ALA 20 16.523 -5.085 25.811 1.97 -0.416 N
+ATOM 348 CA ALA 20 17.147 -5.880 26.914 2.18 0.034 C
+ATOM 349 C ALA 20 16.842 -5.230 28.266 2.03 0.597 C
+ATOM 350 O ALA 20 16.556 -5.911 29.250 1.60 -0.568 O
+ATOM 351 CB ALA 20 18.651 -5.855 26.637 2.18 -0.182 C
+ATOM 352 HN ALA 20 17.088 -4.554 25.212 1.37 0.272 H
+ATOM 353 HA ALA 20 16.785 -6.896 26.895 1.37 0.082 H
+ATOM 354 HB1 ALA 20 18.926 -4.894 26.229 1.37 0.060 H
+ATOM 355 HB2 ALA 20 18.900 -6.631 25.928 1.37 0.060 H
+ATOM 356 HB3 ALA 20 19.190 -6.023 27.558 1.37 0.060 H
+ATOM 357 N ALA 21 16.898 -3.924 28.331 1.97 -0.416 N
+ATOM 358 CA ALA 21 16.610 -3.219 29.616 2.18 0.034 C
+ATOM 359 C ALA 21 15.099 -3.060 29.803 2.03 0.597 C
+ATOM 360 O ALA 21 14.585 -3.137 30.918 1.60 -0.568 O
+ATOM 361 CB ALA 21 17.281 -1.852 29.478 2.18 -0.182 C
+ATOM 362 HN ALA 21 17.127 -3.406 27.531 1.37 0.272 H
+ATOM 363 HA ALA 21 17.039 -3.758 30.446 1.37 0.082 H
+ATOM 364 HB1 ALA 21 16.865 -1.172 30.206 1.37 0.060 H
+ATOM 365 HB2 ALA 21 17.108 -1.465 28.484 1.37 0.060 H
+ATOM 366 HB3 ALA 21 18.343 -1.953 29.645 1.37 0.060 H
+ATOM 367 N ASC 22 14.381 -2.840 28.731 1.97 -0.382 N
+ATOM 368 CA ASC 22 12.901 -2.674 28.836 2.18 -0.208 C
+ATOM 369 C ASC 22 12.205 -4.030 28.680 2.03 0.805 C
+ATOM 370 O ASC 22 12.488 -4.524 27.545 1.60 -0.815 O1-
+ATOM 371 CB ASC 22 12.523 -1.742 27.684 2.18 -0.230 C
+ATOM 372 CG ASC 22 13.157 -0.369 27.910 2.03 0.715 C
+ATOM 373 OD1 ASC 22 12.585 0.482 28.588 1.60 -0.601 O
+ATOM 374 ND2 ASC 22 14.318 -0.103 27.375 1.97 -0.908 N
+ATOM 375 OXT ASC 22 10.948 -3.874 28.771 1.60 -0.815 O
+ATOM 376 HN ASC 22 14.817 -2.783 27.855 1.37 0.268 H
+ATOM 377 HA ASC 22 12.637 -2.221 29.779 1.37 0.136 H
+ATOM 378 HB1 ASC 22 11.448 -1.638 27.642 1.37 0.102 H
+ATOM 379 HB2 ASC 22 12.884 -2.158 26.753 1.37 0.102 H
+ATOM 380 HD21 ASC 22 14.775 -0.785 26.832 1.37 0.415 H
+ATOM 381 HD22 ASC 22 14.732 0.778 27.514 1.37 0.415 H
+ATOM 382 P G 1 2.583 8.624 -1.515 2.10 1.166 P1+
+ATOM 383 O1P G 1 1.597 7.596 -1.098 1.60 -0.776 O
+ATOM 384 O2P G 1 2.041 9.930 -1.960 1.60 -0.776 O
+ATOM 385 O5' G 1 3.378 8.021 -2.772 1.60 -0.499 O
+ATOM 386 O3' G 1 4.623 4.743 -4.571 1.60 -0.525 O
+ATOM 387 C1' G 1 5.143 7.913 -6.294 2.18 0.019 C
+ATOM 388 C2' G 1 5.627 6.495 -5.967 2.18 0.067 C
+ATOM 389 C3' G 1 4.881 6.135 -4.666 2.18 0.202 C
+ATOM 390 C4' G 1 3.572 6.882 -4.940 2.18 0.106 C
+ATOM 391 C5' G 1 2.734 7.151 -3.678 2.18 0.056 C
+ATOM 392 O4' G 1 3.858 8.061 -5.697 1.60 -0.355 O
+ATOM 393 O2' G 1 5.290 5.614 -7.040 1.60 -0.614 O
+ATOM 394 N2 G 1 9.615 8.935 -8.880 1.97 -0.967 N
+ATOM 395 O6 G 1 9.452 12.112 -5.832 1.60 -0.560 O
+ATOM 396 C6 G 1 8.892 11.094 -6.212 2.03 0.477 C
+ATOM 397 C5 G 1 7.677 10.481 -5.745 2.03 0.174 C
+ATOM 398 N7 G 1 6.783 10.802 -4.710 1.97 -0.571 N
+ATOM 399 C8 G 1 5.895 9.847 -4.766 2.03 0.137 C
+ATOM 400 N9 G 1 6.069 8.971 -5.811 1.97 0.049 N
+ATOM 401 C4 G 1 7.234 9.375 -6.431 2.03 0.122 C
+ATOM 402 N3 G 1 7.806 8.821 -7.543 1.97 -0.632 N
+ATOM 403 C2 G 1 8.946 9.404 -7.877 2.03 0.766 C
+ATOM 404 N1 G 1 9.477 10.474 -7.289 1.97 -0.479 N
+ATOM 405 H1' G 1 5.049 8.022 -7.376 1.37 0.201 H
+ATOM 406 H2' G 1 6.699 6.473 -5.815 1.37 0.097 H
+ATOM 407 H3' G 1 5.383 6.561 -3.792 1.37 0.062 H
+ATOM 408 H4' G 1 2.975 6.239 -5.589 1.37 0.117 H
+ATOM 409 H5'1 G 1 1.784 7.584 -3.998 1.37 0.068 H
+ATOM 410 H5'2 G 1 2.536 6.198 -3.182 1.37 0.068 H
+ATOM 411 HO2' G 1 5.534 4.738 -6.722 0.35 0.419 H
+ATOM 412 H21 G 1 9.287 8.040 -9.177 1.37 0.436 H
+ATOM 413 H22 G 1 10.560 9.263 -9.015 1.37 0.436 H
+ATOM 414 H8 G 1 5.056 9.798 -4.088 1.37 0.164 H
+ATOM 415 H1 G 1 10.373 10.821 -7.588 1.37 0.342 H
+ATOM 416 P G 2 5.692 3.769 -3.922 2.10 1.166 P
+ATOM 417 O1P G 2 5.291 2.410 -4.359 1.60 -0.776 O
+ATOM 418 O2P G 2 5.735 4.114 -2.495 1.60 -0.776 O1-
+ATOM 419 O5' G 2 7.026 4.219 -4.706 1.60 -0.499 O
+ATOM 420 O3' G 2 10.534 2.718 -6.059 1.60 -0.525 O
+ATOM 421 C1' G 2 9.837 5.992 -7.199 2.18 0.019 C
+ATOM 422 C2' G 2 10.832 4.844 -7.036 2.18 0.067 C
+ATOM 423 C3' G 2 10.024 4.021 -6.040 2.18 0.202 C
+ATOM 424 C4' G 2 8.638 4.086 -6.656 2.18 0.106 C
+ATOM 425 C5' G 2 7.515 3.452 -5.791 2.18 0.056 C
+ATOM 426 O4' G 2 8.512 5.445 -7.084 1.60 -0.355 O
+ATOM 427 O2' G 2 11.073 4.141 -8.259 1.60 -0.614 O
+ATOM 428 N2 G 2 14.376 8.586 -7.306 1.97 -0.967 N
+ATOM 429 O6 G 2 12.019 10.742 -4.256 1.60 -0.560 O
+ATOM 430 C6 G 2 12.038 9.743 -4.958 2.03 0.477 C
+ATOM 431 C5 G 2 11.040 8.722 -5.120 2.03 0.174 C
+ATOM 432 N7 G 2 9.844 8.439 -4.446 1.97 -0.571 N
+ATOM 433 C8 G 2 9.406 7.363 -5.040 2.03 0.137 C
+ATOM 434 N9 G 2 10.129 7.010 -6.155 1.97 0.049 N
+ATOM 435 C4 G 2 11.251 7.806 -6.120 2.03 0.122 C
+ATOM 436 N3 G 2 12.327 7.735 -6.961 1.97 -0.632 N
+ATOM 437 C2 G 2 13.253 8.629 -6.664 2.03 0.766 C
+ATOM 438 N1 G 2 13.142 9.605 -5.763 1.97 -0.479 N
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+ATOM 444 H5'2 G 2 7.882 2.500 -5.399 1.37 0.068 H
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+ATOM 451 O1P G 3 10.571 2.946 -3.617 1.60 -0.776 O
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+ATOM 453 O5' G 3 12.738 2.524 -4.800 1.60 -0.499 O
+ATOM 454 O3' G 3 16.055 1.281 -4.072 1.60 -0.525 O
+ATOM 455 C1' G 3 16.015 4.621 -5.340 2.18 0.019 C
+ATOM 456 C2' G 3 16.492 3.625 -4.284 2.18 0.067 C
+ATOM 457 C3' G 3 15.430 2.540 -4.333 2.18 0.202 C
+ATOM 458 C4' G 3 14.976 2.561 -5.782 2.18 0.106 C
+ATOM 459 C5' G 3 13.530 2.093 -5.910 2.18 0.056 C
+ATOM 460 O4' G 3 15.125 3.913 -6.218 1.60 -0.355 O
+ATOM 461 O2' G 3 17.786 3.104 -4.605 1.60 -0.614 O
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+ATOM 463 O6 G 3 14.396 9.855 -2.827 1.60 -0.560 O
+ATOM 464 C6 G 3 15.167 9.046 -3.340 2.03 0.477 C
+ATOM 465 C5 G 3 14.885 7.733 -3.805 2.03 0.174 C
+ATOM 466 N7 G 3 13.681 7.022 -3.805 1.97 -0.571 N
+ATOM 467 C8 G 3 14.036 5.904 -4.344 2.03 0.137 C
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+ATOM 469 C4 G 3 15.902 6.970 -4.359 2.03 0.122 C
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+ATOM 478 H5'2 G 3 13.511 1.003 -5.958 1.37 0.068 H
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+ATOM 480 H21 G 3 18.881 9.985 -3.852 1.37 0.436 H
+ATOM 481 H22 G 3 19.428 8.495 -4.589 1.37 0.436 H
+ATOM 482 H8 G 3 13.319 5.099 -4.499 1.37 0.164 H
+ATOM 483 H1 G 3 16.770 10.271 -3.228 1.37 0.342 H
+ATOM 484 P C 4 16.086 0.679 -2.579 2.10 1.166 P
+ATOM 485 O1P C 4 14.843 1.089 -1.888 1.60 -0.776 O
+ATOM 486 O2P C 4 16.445 -0.754 -2.665 1.60 -0.776 O1-
+ATOM 487 O5' C 4 17.319 1.468 -1.909 1.60 -0.499 O
+ATOM 488 O3' C 4 20.611 1.357 0.019 1.60 -0.525 O
+ATOM 489 C1' C 4 19.478 4.586 -0.986 2.18 0.007 C
+ATOM 490 C2' C 4 19.986 3.667 0.128 2.18 0.067 C
+ATOM 491 C3' C 4 19.581 2.279 -0.346 2.18 0.202 C
+ATOM 492 C4' C 4 19.572 2.416 -1.857 2.18 0.106 C
+ATOM 493 C5' C 4 18.621 1.408 -2.495 2.18 0.056 C
+ATOM 494 O4' C 4 19.158 3.756 -2.113 1.60 -0.355 O
+ATOM 495 O2' C 4 21.406 3.771 0.282 1.60 -0.614 O
+ATOM 496 N4 C 4 15.148 7.541 0.726 1.97 -0.953 N
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+ATOM 499 C2 C 4 18.504 6.621 -0.029 2.03 0.754 C
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+ATOM 501 N1 C 4 18.296 5.346 -0.539 1.97 -0.048 N
+ATOM 502 C6 C 4 17.048 4.808 -0.627 2.03 0.005 C
+ATOM 503 C5 C 4 15.970 5.503 -0.217 2.03 -0.521 C
+ATOM 504 H1' C 4 20.265 5.282 -1.266 1.37 0.203 H
+ATOM 505 H2' C 4 19.478 3.902 1.067 1.37 0.097 H
+ATOM 506 H3' C 4 18.606 1.984 0.042 1.37 0.062 H
+ATOM 507 H4' C 4 20.578 2.269 -2.245 1.37 0.117 H
+ATOM 508 H5'1 C 4 18.542 1.620 -3.562 1.37 0.068 H
+ATOM 509 H5'2 C 4 19.026 0.404 -2.360 1.37 0.068 H
+ATOM 510 HO2' C 4 21.817 4.161 -0.578 0.35 0.419 H
+ATOM 511 H41 C 4 15.296 8.468 1.097 1.37 0.423 H
+ATOM 512 H42 C 4 14.214 7.162 0.670 1.37 0.423 H
+ATOM 513 H6 C 4 16.924 3.806 -1.035 1.37 0.196 H
+ATOM 514 H5 C 4 14.968 5.080 -0.281 1.37 0.193 H
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+ATOM 516 O1P C 5 19.839 -0.223 1.802 1.60 -0.776 O
+ATOM 517 O2P C 5 22.226 0.708 1.820 1.60 -0.776 O1-
+ATOM 518 O5' C 5 20.273 2.178 2.369 1.60 -0.499 O
+ATOM 519 O3' C 5 22.745 4.106 5.716 1.60 -0.525 O
+ATOM 520 C1' C 5 20.705 6.013 3.488 2.18 0.007 C
+ATOM 521 C2' C 5 21.501 5.927 4.785 2.18 0.067 C
+ATOM 522 C3' C 5 21.517 4.435 5.061 2.18 0.202 C
+ATOM 523 C4' C 5 21.534 3.819 3.670 2.18 0.106 C
+ATOM 524 C5' C 5 20.812 2.475 3.660 2.18 0.056 C
+ATOM 525 O4' C 5 20.889 4.762 2.807 1.60 -0.355 O
+ATOM 526 O2' C 5 22.827 6.444 4.622 1.60 -0.614 O
+ATOM 527 N4 C 5 15.401 7.081 4.572 1.97 -0.953 N
+ATOM 528 C4 C 5 16.679 6.811 4.306 2.03 0.818 C
+ATOM 529 N3 C 5 17.615 7.729 4.577 1.97 -0.758 N
+ATOM 530 C2 C 5 18.929 7.487 4.318 2.03 0.754 C
+ATOM 531 O2 C 5 19.798 8.324 4.563 1.60 -0.625 O
+ATOM 532 N1 C 5 19.275 6.262 3.763 1.97 -0.048 N
+ATOM 533 C6 C 5 18.333 5.316 3.481 2.03 0.005 C
+ATOM 534 C5 C 5 17.031 5.547 3.735 2.03 -0.521 C
+ATOM 535 H1' C 5 21.100 6.822 2.874 1.37 0.203 H
+ATOM 536 H2' C 5 20.972 6.451 5.585 1.37 0.097 H
+ATOM 537 H3' C 5 20.646 4.118 5.635 1.37 0.062 H
+ATOM 538 H4' C 5 22.565 3.681 3.345 1.37 0.117 H
+ATOM 539 H5'1 C 5 21.517 1.691 3.940 1.37 0.068 H
+ATOM 540 H5'2 C 5 20.000 2.502 4.387 1.37 0.068 H
+ATOM 541 HO2' C 5 23.496 5.838 5.119 0.35 0.419 H
+ATOM 542 H41 C 5 15.147 7.971 4.975 1.37 0.423 H
+ATOM 543 H42 C 5 14.687 6.396 4.370 1.37 0.423 H
+ATOM 544 H6 C 5 18.637 4.364 3.045 1.37 0.196 H
+ATOM 545 H5 C 5 16.271 4.798 3.514 1.37 0.193 H
+ATOM 546 P C 6 22.740 3.221 7.060 2.10 1.166 P
+ATOM 547 O1P C 6 21.543 2.351 7.039 1.60 -0.776 O
+ATOM 548 O2P C 6 24.084 2.623 7.226 1.60 -0.776 O1-
+ATOM 549 O5' C 6 22.537 4.330 8.208 1.60 -0.499 O
+ATOM 550 O3' C 6 22.988 6.038 11.499 1.60 -0.525 O
+ATOM 551 C1' C 6 20.974 7.809 9.138 2.18 0.007 C
+ATOM 552 C2' C 6 21.154 7.259 10.555 2.18 0.067 C
+ATOM 553 C3' C 6 22.126 6.106 10.360 2.18 0.202 C
+ATOM 554 C4' C 6 22.945 6.544 9.161 2.18 0.106 C
+ATOM 555 C5' C 6 23.524 5.342 8.422 2.18 0.056 C
+ATOM 556 O4' C 6 22.044 7.280 8.337 1.60 -0.355 O
+ATOM 557 O2' C 6 21.693 8.251 11.436 1.60 -0.614 O
+ATOM 558 N4 C 6 15.994 6.484 7.168 1.97 -0.953 N
+ATOM 559 C4 C 6 17.203 6.794 7.636 2.03 0.818 C
+ATOM 560 N3 C 6 17.338 7.833 8.470 1.97 -0.758 N
+ATOM 561 C2 C 6 18.557 8.178 8.968 2.03 0.754 C
+ATOM 562 O2 C 6 18.692 9.130 9.735 1.60 -0.625 O
+ATOM 563 N1 C 6 19.660 7.423 8.588 1.97 -0.048 N
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+ATOM 565 C5 C 6 18.336 6.014 7.242 2.03 -0.521 C
+ATOM 566 H1' C 6 21.047 8.896 9.163 1.37 0.203 H
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+ATOM 574 H42 C 6 15.881 5.702 6.539 1.37 0.423 H
+ATOM 575 H6 C 6 20.424 5.789 7.459 1.37 0.196 H
+ATOM 576 H5 C 6 18.229 5.168 6.564 1.37 0.193 H
+ATOM 577 P U 7 22.717 4.961 12.664 2.10 1.166 P
+ATOM 578 O1P U 7 21.760 3.954 12.152 1.60 -0.776 O
+ATOM 579 O2P U 7 24.024 4.528 13.207 1.60 -0.776 O1-
+ATOM 580 O5' U 7 21.971 5.841 13.786 1.60 -0.499 O
+ATOM 581 O3' U 7 20.764 7.978 16.714 1.60 -0.525 O
+ATOM 582 C1' U 7 18.747 8.251 13.906 2.18 0.067 C
+ATOM 583 C2' U 7 18.830 7.676 15.324 2.18 0.067 C
+ATOM 584 C3' U 7 20.313 7.347 15.513 2.18 0.202 C
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+ATOM 586 C5' U 7 22.242 7.239 13.904 2.18 0.056 C
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+ATOM 588 O2' U 7 18.382 8.627 16.296 1.60 -0.614 O
+ATOM 589 O4 U 7 14.720 5.877 10.994 1.60 -0.576 O
+ATOM 590 C4 U 7 15.647 6.359 11.639 2.03 0.595 C
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+ATOM 592 C2 U 7 16.496 8.260 12.964 2.03 0.469 C
+ATOM 593 O2 U 7 16.303 9.373 13.448 1.60 -0.548 O
+ATOM 594 N1 U 7 17.689 7.584 13.127 1.97 0.042 N
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+ATOM 596 C5 U 7 16.929 5.728 11.863 2.03 -0.363 C
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+ATOM 611 O3' G 8 17.338 5.223 20.899 1.60 -0.525 O
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+ATOM 626 C4 G 8 14.328 5.242 15.858 2.03 0.122 C
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+ATOM 628 C2 G 8 12.225 5.105 15.121 2.03 0.766 C
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+ATOM 635 H5'2 G 8 18.867 7.850 20.047 1.37 0.068 H
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+ATOM 637 H21 G 8 10.303 4.981 14.463 1.37 0.436 H
+ATOM 638 H22 G 8 10.503 5.592 16.089 1.37 0.436 H
+ATOM 639 H8 G 8 17.474 5.220 16.389 1.37 0.164 H
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+ATOM 643 O2P A 9 16.574 3.483 22.532 1.60 -0.776 O1-
+ATOM 644 O5' A 9 17.010 2.844 20.149 1.60 -0.499 O
+ATOM 645 O3' A 9 15.550 0.221 17.686 1.60 -0.525 O
+ATOM 646 C1' A 9 13.786 0.709 20.750 2.18 0.039 C
+ATOM 647 C2' A 9 13.752 0.571 19.233 2.18 0.067 C
+ATOM 648 C3' A 9 15.148 1.007 18.811 2.18 0.202 C
+ATOM 649 C4' A 9 15.994 0.624 20.012 2.18 0.106 C
+ATOM 650 C5' A 9 17.281 1.442 20.072 2.18 0.056 C
+ATOM 651 O4' A 9 15.159 0.886 21.128 1.60 -0.355 O
+ATOM 652 O2' A 9 13.498 -0.788 18.867 1.60 -0.614 O
+ATOM 653 N6 A 9 9.484 4.570 22.501 1.97 -0.902 N
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+ATOM 655 C5 A 9 11.288 3.136 21.819 2.03 0.052 C
+ATOM 656 N7 A 9 12.448 3.883 22.048 1.97 -0.607 N
+ATOM 657 C8 A 9 13.365 3.058 21.669 2.03 0.201 C
+ATOM 658 N9 A 9 12.970 1.846 21.212 1.97 -0.025 N
+ATOM 659 C4 A 9 11.597 1.896 21.310 2.03 0.305 C
+ATOM 660 N3 A 9 10.735 0.917 20.972 1.97 -0.700 N
+ATOM 661 C2 A 9 9.476 1.286 21.192 2.03 0.587 C
+ATOM 662 N1 A 9 9.050 2.453 21.679 1.97 -0.762 N
+ATOM 663 H1' A 9 13.405 -0.210 21.184 1.37 0.201 H
+ATOM 664 H2' A 9 13.000 1.240 18.808 1.37 0.097 H
+ATOM 665 H3' A 9 15.194 2.077 18.605 1.37 0.062 H
+ATOM 666 H4' A 9 16.231 -0.441 19.986 1.37 0.117 H
+ATOM 667 H5'1 A 9 17.853 1.141 20.951 1.37 0.068 H
+ATOM 668 H5'2 A 9 17.871 1.243 19.176 1.37 0.068 H
+ATOM 669 HO2' A 9 12.514 -0.888 18.579 0.35 0.419 H
+ATOM 670 H61 A 9 8.492 4.720 22.618 1.37 0.412 H
+ATOM 671 H62 A 9 10.139 5.296 22.757 1.37 0.412 H
+ATOM 672 H8 A 9 14.421 3.322 21.722 1.37 0.155 H
+ATOM 673 H2 A 9 8.708 0.554 20.948 1.37 0.047 H
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+ATOM 675 O1P A 10 15.923 2.019 15.980 1.60 -0.776 O
+ATOM 676 O2P A 10 15.487 -0.400 15.259 1.60 -0.776 O1-
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+ATOM 678 O3' A 10 10.115 0.831 14.792 1.60 -0.525 O
+ATOM 679 C1' A 10 10.442 2.149 18.100 2.18 0.039 C
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+ATOM 681 C3' A 10 10.842 1.469 15.847 2.18 0.202 C
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+ATOM 685 O2' A 10 8.542 1.712 16.623 1.60 -0.614 O
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+ATOM 689 N7 A 10 12.802 4.908 18.707 1.97 -0.607 N
+ATOM 690 C8 A 10 12.438 3.741 18.292 2.03 0.201 C
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+ATOM 692 C4 A 10 10.594 4.486 19.099 2.03 0.305 C
+ATOM 693 N3 A 10 9.313 4.623 19.492 1.97 -0.700 N
+ATOM 694 C2 A 10 9.107 5.806 20.063 2.03 0.587 C
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+ATOM 698 H3' A 10 11.655 2.091 15.471 1.37 0.062 H
+ATOM 699 H4' A 10 10.650 -0.436 16.820 1.37 0.117 H
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+ATOM 701 H5'2 A 10 12.669 -0.671 15.527 1.37 0.068 H
+ATOM 702 HO2' A 10 7.850 2.474 16.597 0.35 0.419 H
+ATOM 703 H61 A 10 11.862 8.454 20.503 1.37 0.412 H
+ATOM 704 H62 A 10 13.113 7.487 19.754 1.37 0.412 H
+ATOM 705 H8 A 10 13.145 3.065 17.814 1.37 0.155 H
+ATOM 706 H2 A 10 8.095 6.003 20.413 1.37 0.047 H
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+ATOM 991 H1' C 19 14.438 9.824 -10.841 1.37 0.203 H
+ATOM 992 H2' C 19 12.833 11.686 -12.160 1.37 0.097 H
+ATOM 993 H3' C 19 14.506 13.419 -12.125 1.37 0.062 H
+ATOM 994 H4' C 19 16.487 11.276 -12.955 1.37 0.117 H
+ATOM 995 H5'1 C 19 18.154 12.594 -11.762 1.37 0.068 H
+ATOM 996 H5'2 C 19 17.377 13.494 -13.070 1.37 0.068 H
+ATOM 997 HO2' C 19 14.798 9.954 -13.261 0.35 0.419 H
+ATOM 998 H41 C 19 12.672 13.342 -5.732 1.37 0.423 H
+ATOM 999 H42 C 19 11.358 12.238 -6.068 1.37 0.423 H
+ATOM 1000 H6 C 19 15.243 13.139 -9.517 1.37 0.196 H
+ATOM 1001 H5 C 19 14.285 13.910 -7.427 1.37 0.193 H
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/PDB/model_outNpep.pdb b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/PDB/model_outNpep.pdb
new file mode 100644
index 0000000000000000000000000000000000000000..645b4d62e9f46a59d604e945151efcf2ac9a5e65
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/PDB/model_outNpep.pdb
@@ -0,0 +1,382 @@
+ HEADER output from qmiff
+ HEADER atom radii in columns 55-60
+ HEADER atom charges in columns 61-67
+ATOM 1 N MEN 1 9.805 -1.280 1.817 1.97 0.159 N1+
+ATOM 2 CA MEN 1 11.230 -1.648 2.111 2.18 0.022 C
+ATOM 3 C MEN 1 12.197 -0.841 1.235 2.03 0.612 C
+ATOM 4 O MEN 1 12.897 -1.391 0.383 1.60 -0.571 O
+ATOM 5 CB MEN 1 11.339 -3.143 1.793 2.18 0.086 C
+ATOM 6 CG MEN 1 10.489 -3.941 2.784 2.18 0.033 C
+ATOM 7 SD MEN 1 11.262 -5.550 3.093 1.89 -0.277 S
+ATOM 8 CE MEN 1 12.283 -5.043 4.498 2.18 -0.034 C
+ATOM 9 HN1 MEN 1 9.176 -1.834 2.416 1.37 0.198 H
+ATOM 10 HN2 MEN 1 9.663 -0.277 2.005 1.37 0.198 H
+ATOM 11 HN3 MEN 1 9.596 -1.476 0.828 1.37 0.198 H
+ATOM 12 HA MEN 1 11.450 -1.480 3.154 1.37 0.112 H
+ATOM 13 HB1 MEN 1 12.370 -3.453 1.872 1.37 0.013 H
+ATOM 14 HB2 MEN 1 10.985 -3.322 0.787 1.37 0.013 H
+ATOM 15 HG1 MEN 1 9.502 -4.090 2.372 1.37 0.029 H
+ATOM 16 HG2 MEN 1 10.413 -3.396 3.711 1.37 0.029 H
+ATOM 19 HE1 MEN 1 11.674 -5.006 5.391 1.37 0.060 H
+ATOM 20 HE2 MEN 1 13.086 -5.755 4.633 1.37 0.060 H
+ATOM 21 HE3 MEN 1 12.699 -4.067 4.309 1.37 0.060 H
+ATOM 22 N AS- 2 12.251 0.449 1.435 1.97 -0.516 N
+ATOM 23 CA AS- 2 13.177 1.297 0.625 2.18 0.038 C
+ATOM 24 C AS- 2 14.591 1.209 1.202 2.03 0.537 C
+ATOM 25 O AS- 2 15.573 1.068 0.478 1.60 -0.582 O
+ATOM 26 CB AS- 2 12.630 2.720 0.751 2.18 -0.030 C
+ATOM 27 CG AS- 2 11.638 2.989 -0.382 2.03 0.799 C
+ATOM 28 OD1 AS- 2 10.536 3.422 -0.087 1.60 -0.801 O
+ATOM 29 OD2 AS- 2 11.996 2.757 -1.525 1.60 -0.801 O1-
+ATOM 30 HN AS- 2 11.688 0.859 2.125 1.37 0.294 H
+ATOM 31 HA AS- 2 13.186 0.946 -0.407 1.37 0.088 H
+ATOM 32 HB1 AS- 2 13.445 3.425 0.688 1.37 -0.012 H
+ATOM 33 HB2 AS- 2 12.131 2.830 1.703 1.37 -0.012 H
+ATOM 34 N ALA 3 14.705 1.291 2.505 1.97 -0.416 N
+ATOM 35 CA ALA 3 16.040 1.216 3.178 2.18 0.034 C
+ATOM 36 C ALA 3 15.858 1.410 4.681 2.03 0.597 C
+ATOM 37 O ALA 3 16.522 0.768 5.488 1.60 -0.568 O
+ATOM 38 CB ALA 3 16.861 2.372 2.612 2.18 -0.182 C
+ATOM 39 HN ALA 3 13.905 1.408 3.049 1.37 0.272 H
+ATOM 40 HA ALA 3 16.522 0.274 2.968 1.37 0.082 H
+ATOM 41 HB1 ALA 3 17.399 2.039 1.737 1.37 0.060 H
+ATOM 42 HB2 ALA 3 17.562 2.000 3.000 1.37 0.060 H
+ATOM 43 HB3 ALA 3 16.196 3.178 2.343 1.37 0.060 H
+ATOM 44 N GLN 4 14.965 2.284 5.069 1.97 -0.416 N
+ATOM 45 CA GLN 4 14.726 2.521 6.524 2.18 -0.003 C
+ATOM 46 C GLN 4 14.107 1.276 7.161 2.03 0.597 C
+ATOM 47 O GLN 4 14.536 0.821 8.220 1.60 -0.568 O
+ATOM 48 CB GLN 4 13.745 3.690 6.592 2.18 -0.004 C
+ATOM 49 CG GLN 4 13.735 4.257 8.012 2.18 -0.064 C
+ATOM 50 CD GLN 4 12.358 4.847 8.318 2.03 0.695 C
+ATOM 51 OE1 GLN 4 11.910 5.772 7.644 1.60 -0.609 O
+ATOM 52 NE2 GLN 4 11.657 4.360 9.305 1.97 -0.941 N
+ATOM 53 HN GLN 4 14.447 2.780 4.399 1.37 0.272 H
+ATOM 54 HA GLN 4 15.647 2.781 7.021 1.37 0.085 H
+ATOM 55 HB1 GLN 4 12.753 3.344 6.337 1.37 0.017 H
+ATOM 56 HB2 GLN 4 14.052 4.458 5.895 1.37 0.017 H
+ATOM 57 HG1 GLN 4 14.484 5.029 8.098 1.37 0.035 H
+ATOM 58 HG2 GLN 4 13.953 3.464 8.715 1.37 0.035 H
+ATOM 59 HE21 GLN 4 10.770 4.734 9.509 1.37 0.425 H
+ATOM 60 HE22 GLN 4 12.018 3.620 9.845 1.37 0.425 H
+ATOM 61 N THR 5 13.116 0.712 6.523 1.97 -0.416 N
+ATOM 62 CA THR 5 12.470 -0.514 7.066 2.18 -0.039 C
+ATOM 63 C THR 5 13.483 -1.655 6.961 2.03 0.597 C
+ATOM 64 O THR 5 13.671 -2.439 7.888 1.60 -0.568 O
+ATOM 65 CB THR 5 11.203 -0.703 6.185 2.18 0.365 C
+ATOM 66 OG1 THR 5 10.072 -0.230 6.901 1.60 -0.676 O
+ATOM 67 CG2 THR 5 10.971 -2.170 5.807 2.18 -0.244 C
+ATOM 68 HN THR 5 12.815 1.081 5.669 1.37 0.272 H
+ATOM 69 HA THR 5 12.190 -0.363 8.097 1.37 0.101 H
+ATOM 70 HB THR 5 11.312 -0.122 5.280 1.37 0.004 H
+ATOM 71 HG1 THR 5 9.662 0.467 6.383 1.37 0.410 H
+ATOM 72 HG21 THR 5 11.195 -2.799 6.654 1.37 0.064 H
+ATOM 73 HG22 THR 5 11.619 -2.427 4.983 1.37 0.064 H
+ATOM 74 HG23 THR 5 9.941 -2.307 5.514 1.37 0.064 H
+ATOM 75 N AR+ 6 14.144 -1.735 5.842 1.97 -0.348 N
+ATOM 76 CA AR+ 6 15.167 -2.797 5.649 2.18 -0.264 C
+ATOM 77 C AR+ 6 16.303 -2.610 6.648 2.03 0.734 C
+ATOM 78 O AR+ 6 16.793 -3.566 7.245 1.60 -0.589 O
+ATOM 79 CB AR+ 6 15.663 -2.615 4.215 2.18 -0.001 C
+ATOM 80 CG AR+ 6 14.993 -3.644 3.298 2.18 0.039 C
+ATOM 81 CD AR+ 6 16.008 -4.141 2.267 2.18 0.049 C
+ATOM 82 NE AR+ 6 16.363 -2.930 1.471 1.97 -0.530 N1+
+ATOM 83 CZ AR+ 6 17.543 -2.795 0.898 2.03 0.808 C
+ATOM 84 NH1 AR+ 6 18.460 -3.733 0.970 1.97 -0.863 N
+ATOM 85 NH2 AR+ 6 17.802 -1.705 0.231 1.97 -0.863 N
+ATOM 86 HN AR+ 6 13.973 -1.081 5.131 1.37 0.275 H
+ATOM 87 HA AR+ 6 14.723 -3.765 5.773 1.37 0.156 H
+ATOM 88 HB1 AR+ 6 16.730 -2.743 4.188 1.37 0.033 H
+ATOM 89 HB2 AR+ 6 15.413 -1.618 3.875 1.37 0.033 H
+ATOM 90 HG1 AR+ 6 14.160 -3.185 2.788 1.37 0.029 H
+ATOM 91 HG2 AR+ 6 14.641 -4.478 3.888 1.37 0.029 H
+ATOM 92 HD1 AR+ 6 15.563 -4.884 1.628 1.37 0.069 H
+ATOM 93 HD2 AR+ 6 16.877 -4.538 2.768 1.37 0.069 H
+ATOM 94 HE AR+ 6 15.667 -2.178 1.366 1.37 0.346 H
+ATOM 95 HH11 AR+ 6 18.283 -4.580 1.465 1.37 0.448 H
+ATOM 96 HH12 AR+ 6 19.345 -3.595 0.526 1.37 0.448 H
+ATOM 97 HH21 AR+ 6 17.110 -0.986 0.161 1.37 0.448 H
+ATOM 98 HH22 AR+ 6 18.691 -1.587 -0.210 1.37 0.448 H
+ATOM 99 N AR+ 7 16.711 -1.387 6.858 1.97 -0.348 N
+ATOM 100 CA AR+ 7 17.799 -1.110 7.843 2.18 -0.264 C
+ATOM 101 C AR+ 7 17.356 -1.638 9.222 2.03 0.734 C
+ATOM 102 O AR+ 7 18.177 -2.007 10.054 1.60 -0.589 O
+ATOM 103 CB AR+ 7 17.970 0.426 7.795 2.18 -0.001 C
+ATOM 104 CG AR+ 7 18.638 0.989 9.065 2.18 0.039 C
+ATOM 105 CD AR+ 7 18.277 2.473 9.199 2.18 0.049 C
+ATOM 106 NE AR+ 7 17.839 2.654 10.616 1.97 -0.530 N1+
+ATOM 107 CZ AR+ 7 16.720 2.123 11.071 2.03 0.808 C
+ATOM 108 NH1 AR+ 7 15.957 1.357 10.321 1.97 -0.863 N
+ATOM 109 NH2 AR+ 7 16.364 2.362 12.302 1.97 -0.863 N
+ATOM 110 HN AR+ 7 16.282 -0.646 6.380 1.37 0.275 H
+ATOM 111 HA AR+ 7 18.714 -1.591 7.531 1.37 0.156 H
+ATOM 112 HB1 AR+ 7 17.001 0.883 7.669 1.37 0.033 H
+ATOM 113 HB2 AR+ 7 18.583 0.678 6.943 1.37 0.033 H
+ATOM 114 HG1 AR+ 7 19.709 0.889 8.984 1.37 0.029 H
+ATOM 115 HG2 AR+ 7 18.290 0.458 9.936 1.37 0.029 H
+ATOM 116 HD1 AR+ 7 17.470 2.730 8.529 1.37 0.069 H
+ATOM 117 HD2 AR+ 7 19.144 3.086 8.994 1.37 0.069 H
+ATOM 118 HE AR+ 7 18.427 3.208 11.255 1.37 0.346 H
+ATOM 119 HH11 AR+ 7 16.203 1.159 9.377 1.37 0.448 H
+ATOM 120 HH12 AR+ 7 15.125 0.962 10.703 1.37 0.448 H
+ATOM 121 HH21 AR+ 7 16.936 2.940 12.884 1.37 0.448 H
+ATOM 122 HH22 AR+ 7 15.520 1.970 12.663 1.37 0.448 H
+ATOM 123 N AR+ 8 16.063 -1.701 9.464 1.97 -0.348 N
+ATOM 124 CA AR+ 8 15.555 -2.226 10.777 2.18 -0.264 C
+ATOM 125 C AR+ 8 16.189 -3.582 11.084 2.03 0.734 C
+ATOM 126 O AR+ 8 16.501 -3.895 12.233 1.60 -0.589 O
+ATOM 127 CB AR+ 8 14.046 -2.383 10.599 2.18 -0.001 C
+ATOM 128 CG AR+ 8 13.366 -2.378 11.973 2.18 0.039 C
+ATOM 129 CD AR+ 8 13.404 -0.966 12.567 2.18 0.049 C
+ATOM 130 NE AR+ 8 12.716 -0.104 11.559 1.97 -0.530 N1+
+ATOM 131 CZ AR+ 8 11.406 -0.137 11.405 2.03 0.808 C
+ATOM 132 NH1 AR+ 8 10.648 -0.919 12.139 1.97 -0.863 N
+ATOM 133 NH2 AR+ 8 10.851 0.621 10.499 1.97 -0.863 N
+ATOM 134 HN AR+ 8 15.427 -1.412 8.780 1.37 0.275 H
+ATOM 135 HA AR+ 8 15.765 -1.525 11.568 1.37 0.156 H
+ATOM 136 HB1 AR+ 8 13.838 -3.317 10.101 1.37 0.033 H
+ATOM 137 HB2 AR+ 8 13.667 -1.565 10.004 1.37 0.033 H
+ATOM 138 HG1 AR+ 8 13.886 -3.057 12.633 1.37 0.029 H
+ATOM 139 HG2 AR+ 8 12.339 -2.696 11.866 1.37 0.029 H
+ATOM 140 HD1 AR+ 8 14.423 -0.638 12.696 1.37 0.069 H
+ATOM 141 HD2 AR+ 8 12.877 -0.941 13.512 1.37 0.069 H
+ATOM 142 HE AR+ 8 13.277 0.530 10.972 1.37 0.346 H
+ATOM 143 HH11 AR+ 8 11.053 -1.510 12.835 1.37 0.448 H
+ATOM 144 HH12 AR+ 8 9.658 -0.923 12.000 1.37 0.448 H
+ATOM 145 HH21 AR+ 8 11.417 1.218 9.931 1.37 0.448 H
+ATOM 146 HH22 AR+ 8 9.859 0.604 10.373 1.37 0.448 H
+ATOM 147 N GL- 9 16.414 -4.378 10.068 1.97 -0.516 N
+ATOM 148 CA GL- 9 17.064 -5.702 10.294 2.18 0.040 C
+ATOM 149 C GL- 9 18.496 -5.442 10.735 2.03 0.537 C
+ATOM 150 O GL- 9 19.030 -6.124 11.609 1.60 -0.582 O
+ATOM 151 CB GL- 9 17.025 -6.421 8.944 2.18 0.056 C
+ATOM 152 CG GL- 9 15.591 -6.858 8.638 2.18 0.014 C
+ATOM 153 CD GL- 9 15.613 -8.180 7.868 2.03 0.805 C
+ATOM 154 OE1 GL- 9 15.647 -9.217 8.510 1.60 -0.819 O
+ATOM 155 OE2 GL- 9 15.596 -8.133 6.649 1.60 -0.819 O1-
+ATOM 156 HN GL- 9 16.175 -4.092 9.160 1.37 0.294 H
+ATOM 157 HA GL- 9 16.535 -6.267 11.046 1.37 0.111 H
+ATOM 158 HB1 GL- 9 17.665 -7.290 8.981 1.37 -0.017 H
+ATOM 159 HB2 GL- 9 17.372 -5.752 8.169 1.37 -0.017 H
+ATOM 160 HG1 GL- 9 15.104 -6.103 8.040 1.37 -0.042 H
+ATOM 161 HG2 GL- 9 15.051 -6.989 9.565 1.37 -0.042 H
+ATOM 162 N AR+ 10 19.106 -4.423 10.186 1.97 -0.348 N
+ATOM 163 CA AR+ 10 20.479 -4.066 10.620 2.18 -0.264 C
+ATOM 164 C AR+ 10 20.391 -3.541 12.059 2.03 0.734 C
+ATOM 165 O AR+ 10 21.321 -3.689 12.851 1.60 -0.589 O
+ATOM 166 CB AR+ 10 20.955 -2.987 9.644 2.18 -0.001 C
+ATOM 167 CG AR+ 10 21.866 -3.625 8.592 2.18 0.039 C
+ATOM 168 CD AR+ 10 21.774 -2.839 7.277 2.18 0.049 C
+ATOM 169 NE AR+ 10 23.194 -2.631 6.854 1.97 -0.530 N1+
+ATOM 170 CZ AR+ 10 24.000 -1.829 7.525 2.03 0.808 C
+ATOM 171 NH1 AR+ 10 23.581 -1.155 8.573 1.97 -0.863 N
+ATOM 172 NH2 AR+ 10 25.239 -1.702 7.138 1.97 -0.863 N
+ATOM 173 HN AR+ 10 18.637 -3.865 9.528 1.37 0.275 H
+ATOM 174 HA AR+ 10 21.125 -4.930 10.573 1.37 0.156 H
+ATOM 175 HB1 AR+ 10 21.501 -2.231 10.183 1.37 0.033 H
+ATOM 176 HB2 AR+ 10 20.103 -2.541 9.154 1.37 0.033 H
+ATOM 177 HG1 AR+ 10 21.556 -4.645 8.420 1.37 0.029 H
+ATOM 178 HG2 AR+ 10 22.886 -3.615 8.948 1.37 0.029 H
+ATOM 179 HD1 AR+ 10 21.294 -1.886 7.438 1.37 0.069 H
+ATOM 180 HD2 AR+ 10 21.237 -3.413 6.533 1.37 0.069 H
+ATOM 181 HE AR+ 10 23.550 -3.124 6.022 1.37 0.346 H
+ATOM 182 HH11 AR+ 10 22.634 -1.238 8.883 1.37 0.448 H
+ATOM 183 HH12 AR+ 10 24.213 -0.557 9.064 1.37 0.448 H
+ATOM 184 HH21 AR+ 10 25.569 -2.209 6.342 1.37 0.448 H
+ATOM 185 HH22 AR+ 10 25.860 -1.098 7.639 1.37 0.448 H
+ATOM 186 N AR+ 11 19.263 -2.959 12.419 1.97 -0.348 N
+ATOM 187 CA AR+ 11 19.075 -2.462 13.798 2.18 -0.264 C
+ATOM 188 C AR+ 11 18.590 -3.591 14.702 2.03 0.734 C
+ATOM 189 O AR+ 11 18.414 -3.389 15.901 1.60 -0.589 O
+ATOM 190 CB AR+ 11 17.982 -1.396 13.707 2.18 -0.001 C
+ATOM 191 CG AR+ 11 18.383 -0.278 12.746 2.18 0.039 C
+ATOM 192 CD AR+ 11 19.689 0.380 13.206 2.18 0.049 C
+ATOM 193 NE AR+ 11 20.578 0.355 12.001 1.97 -0.530 N1+
+ATOM 194 CZ AR+ 11 21.758 0.945 12.005 2.03 0.808 C
+ATOM 195 NH1 AR+ 11 22.208 1.576 13.066 1.97 -0.863 N
+ATOM 196 NH2 AR+ 11 22.495 0.902 10.930 1.97 -0.863 N
+ATOM 197 HN AR+ 11 18.530 -2.872 11.787 1.37 0.275 H
+ATOM 198 HA AR+ 11 19.985 -2.039 14.180 1.37 0.156 H
+ATOM 199 HB1 AR+ 11 17.817 -0.984 14.681 1.37 0.033 H
+ATOM 200 HB2 AR+ 11 17.069 -1.855 13.354 1.37 0.033 H
+ATOM 201 HG1 AR+ 11 17.602 0.463 12.725 1.37 0.029 H
+ATOM 202 HG2 AR+ 11 18.510 -0.686 11.760 1.37 0.029 H
+ATOM 203 HD1 AR+ 11 20.137 -0.184 14.011 1.37 0.069 H
+ATOM 204 HD2 AR+ 11 19.504 1.397 13.518 1.37 0.069 H
+ATOM 205 HE AR+ 11 20.261 -0.133 11.151 1.37 0.346 H
+ATOM 206 HH11 AR+ 11 21.660 1.622 13.899 1.37 0.448 H
+ATOM 207 HH12 AR+ 11 23.107 2.014 13.038 1.37 0.448 H
+ATOM 208 HH21 AR+ 11 22.164 0.425 10.115 1.37 0.448 H
+ATOM 209 HH22 AR+ 11 23.391 1.345 10.920 1.37 0.448 H
+ATOM 210 N ALA 12 18.361 -4.780 14.173 1.97 -0.416 N
+ATOM 211 CA ALA 12 17.893 -5.911 15.043 2.18 0.034 C
+ATOM 212 C ALA 12 18.836 -6.028 16.239 2.03 0.597 C
+ATOM 213 O ALA 12 18.428 -6.293 17.368 1.60 -0.568 O
+ATOM 214 CB ALA 12 17.979 -7.154 14.160 2.18 -0.182 C
+ATOM 215 HN ALA 12 18.500 -4.929 13.216 1.37 0.272 H
+ATOM 216 HA ALA 12 16.878 -5.749 15.369 1.37 0.082 H
+ATOM 217 HB1 ALA 12 19.004 -7.490 14.112 1.37 0.060 H
+ATOM 218 HB2 ALA 12 17.633 -6.909 13.166 1.37 0.060 H
+ATOM 219 HB3 ALA 12 17.362 -7.936 14.576 1.37 0.060 H
+ATOM 220 N GL- 13 20.093 -5.782 15.992 1.97 -0.516 N
+ATOM 221 CA GL- 13 21.098 -5.815 17.080 2.18 0.040 C
+ATOM 222 C GL- 13 20.875 -4.611 18.003 2.03 0.537 C
+ATOM 223 O GL- 13 21.068 -4.687 19.215 1.60 -0.582 O
+ATOM 224 CB GL- 13 22.467 -5.714 16.391 2.18 0.056 C
+ATOM 225 CG GL- 13 22.634 -6.845 15.366 2.18 0.014 C
+ATOM 226 CD GL- 13 23.536 -7.939 15.943 2.03 0.805 C
+ATOM 227 OE1 GL- 13 23.007 -8.948 16.379 1.60 -0.819 O
+ATOM 228 OE2 GL- 13 24.741 -7.749 15.937 1.60 -0.819 O1-
+ATOM 229 HN GL- 13 20.368 -5.548 15.085 1.37 0.294 H
+ATOM 230 HA GL- 13 21.018 -6.732 17.623 1.37 0.111 H
+ATOM 231 HB1 GL- 13 23.247 -5.785 17.135 1.37 -0.017 H
+ATOM 232 HB2 GL- 13 22.542 -4.761 15.887 1.37 -0.017 H
+ATOM 233 HG1 GL- 13 23.083 -6.449 14.466 1.37 -0.042 H
+ATOM 234 HG2 GL- 13 21.667 -7.265 15.130 1.37 -0.042 H
+ATOM 235 N LY+ 14 20.470 -3.498 17.438 1.97 -0.348 N
+ATOM 236 CA LY+ 14 20.228 -2.272 18.258 2.18 -0.240 C
+ATOM 237 C LY+ 14 18.994 -2.459 19.149 2.03 0.734 C
+ATOM 238 O LY+ 14 18.975 -2.033 20.303 1.60 -0.589 O
+ATOM 239 CB LY+ 14 19.995 -1.140 17.253 2.18 -0.009 C
+ATOM 240 CG LY+ 14 21.325 -0.758 16.599 2.18 0.019 C
+ATOM 241 CD LY+ 14 22.175 0.043 17.587 2.18 -0.048 C
+ATOM 242 CE LY+ 14 23.658 -0.191 17.291 2.18 -0.014 C
+ATOM 243 NZ LY+ 14 24.362 0.145 18.559 1.97 -0.385 N1+
+ATOM 244 HN LY+ 14 20.328 -3.472 16.470 1.37 0.275 H
+ATOM 245 HA LY+ 14 21.093 -2.048 18.853 1.37 0.143 H
+ATOM 246 HB1 LY+ 14 19.589 -0.281 17.768 1.37 0.036 H
+ATOM 247 HB2 LY+ 14 19.301 -1.467 16.493 1.37 0.036 H
+ATOM 248 HG1 LY+ 14 21.136 -0.157 15.723 1.37 0.010 H
+ATOM 249 HG2 LY+ 14 21.855 -1.655 16.312 1.37 0.010 H
+ATOM 250 HD1 LY+ 14 21.957 -0.278 18.594 1.37 0.062 H
+ATOM 251 HD2 LY+ 14 21.949 1.094 17.487 1.37 0.062 H
+ATOM 252 HE1 LY+ 14 23.992 0.461 16.499 1.37 0.113 H
+ATOM 253 HE2 LY+ 14 23.828 -1.226 17.026 1.37 0.113 H
+ATOM 254 HZ1 LY+ 14 25.376 0.010 18.436 1.37 0.340 H
+ATOM 255 HZ2 LY+ 14 24.174 1.127 18.807 1.37 0.340 H
+ATOM 256 HZ3 LY+ 14 24.024 -0.469 19.313 1.37 0.340 H
+ATOM 257 N GLN 15 17.964 -3.089 18.636 1.97 -0.416 N
+ATOM 258 CA GLN 15 16.731 -3.305 19.450 2.18 -0.003 C
+ATOM 259 C GLN 15 17.034 -4.206 20.641 2.03 0.597 C
+ATOM 260 O GLN 15 16.497 -4.015 21.729 1.60 -0.568 O
+ATOM 261 CB GLN 15 15.742 -3.992 18.508 2.18 -0.004 C
+ATOM 262 CG GLN 15 14.863 -2.943 17.822 2.18 -0.064 C
+ATOM 263 CD GLN 15 14.671 -3.315 16.350 2.03 0.695 C
+ATOM 264 OE1 GLN 15 13.554 -3.290 15.836 1.60 -0.609 O
+ATOM 265 NE2 GLN 15 15.708 -3.662 15.640 1.97 -0.941 N
+ATOM 266 HN GLN 15 18.001 -3.420 17.715 1.37 0.272 H
+ATOM 267 HA GLN 15 16.329 -2.365 19.788 1.37 0.085 H
+ATOM 268 HB1 GLN 15 15.121 -4.664 19.075 1.37 0.017 H
+ATOM 269 HB2 GLN 15 16.288 -4.553 17.764 1.37 0.017 H
+ATOM 270 HG1 GLN 15 15.338 -1.976 17.886 1.37 0.035 H
+ATOM 271 HG2 GLN 15 13.901 -2.907 18.311 1.37 0.035 H
+ATOM 272 HE21 GLN 15 16.600 -3.681 16.055 1.37 0.425 H
+ATOM 273 HE22 GLN 15 15.597 -3.903 14.693 1.37 0.425 H
+ATOM 274 N ALA 16 17.884 -5.185 20.460 1.97 -0.416 N
+ATOM 275 CA ALA 16 18.215 -6.100 21.593 2.18 0.034 C
+ATOM 276 C ALA 16 18.828 -5.301 22.742 2.03 0.597 C
+ATOM 277 O ALA 16 18.649 -5.633 23.912 1.60 -0.568 O
+ATOM 278 CB ALA 16 19.223 -7.104 21.030 2.18 -0.182 C
+ATOM 279 HN ALA 16 18.299 -5.317 19.582 1.37 0.272 H
+ATOM 280 HA ALA 16 17.327 -6.609 21.928 1.37 0.082 H
+ATOM 281 HB1 ALA 16 19.140 -7.132 19.953 1.37 0.060 H
+ATOM 282 HB2 ALA 16 19.016 -8.085 21.432 1.37 0.060 H
+ATOM 283 HB3 ALA 16 20.223 -6.806 21.307 1.37 0.060 H
+ATOM 284 N GLN 17 19.526 -4.241 22.429 1.97 -0.416 N
+ATOM 285 CA GLN 17 20.129 -3.401 23.505 2.18 -0.003 C
+ATOM 286 C GLN 17 19.011 -2.692 24.273 2.03 0.597 C
+ATOM 287 O GLN 17 18.925 -2.776 25.497 1.60 -0.568 O
+ATOM 288 CB GLN 17 21.017 -2.386 22.781 2.18 -0.004 C
+ATOM 289 CG GLN 17 22.477 -2.841 22.849 2.18 -0.064 C
+ATOM 290 CD GLN 17 22.807 -3.692 21.621 2.03 0.695 C
+ATOM 291 OE1 GLN 17 23.566 -3.269 20.752 1.60 -0.609 O
+ATOM 292 NE2 GLN 17 22.274 -4.877 21.502 1.97 -0.941 N
+ATOM 293 HN GLN 17 19.637 -3.991 21.486 1.37 0.272 H
+ATOM 294 HA GLN 17 20.721 -4.008 24.172 1.37 0.085 H
+ATOM 295 HB1 GLN 17 20.921 -1.420 23.255 1.37 0.017 H
+ATOM 296 HB2 GLN 17 20.710 -2.312 21.748 1.37 0.017 H
+ATOM 297 HG1 GLN 17 22.630 -3.427 23.742 1.37 0.035 H
+ATOM 298 HG2 GLN 17 23.123 -1.975 22.871 1.37 0.035 H
+ATOM 299 HE21 GLN 17 21.667 -5.215 22.198 1.37 0.425 H
+ATOM 300 HE22 GLN 17 22.481 -5.431 20.715 1.37 0.425 H
+ATOM 301 N TRP 18 18.145 -2.007 23.569 1.97 -0.416 N
+ATOM 302 CA TRP 18 17.015 -1.302 24.242 2.18 -0.027 C
+ATOM 303 C TRP 18 16.042 -2.320 24.830 2.03 0.597 C
+ATOM 304 O TRP 18 15.678 -2.257 26.004 1.60 -0.568 O
+ATOM 305 CB TRP 18 16.327 -0.503 23.142 2.18 -0.005 C
+ATOM 306 CG TRP 18 15.211 0.302 23.732 2.03 -0.141 C
+ATOM 307 CD1 TRP 18 15.325 1.536 24.275 2.03 -0.164 C
+ATOM 308 CD2 TRP 18 13.815 -0.063 23.838 2.03 0.124 C
+ATOM 309 NE1 TRP 18 14.074 1.947 24.708 1.97 -0.342 N
+ATOM 310 CE2 TRP 18 13.111 0.989 24.460 2.03 0.138 C
+ATOM 311 CE3 TRP 18 13.102 -1.200 23.456 2.03 -0.239 C
+ATOM 312 CZ2 TRP 18 11.737 0.905 24.692 2.03 -0.260 C
+ATOM 313 CZ3 TRP 18 11.724 -1.284 23.689 2.03 -0.197 C
+ATOM 314 CH2 TRP 18 11.044 -0.235 24.306 2.03 -0.113 C
+ATOM 315 HN TRP 18 18.230 -1.970 22.594 1.37 0.272 H
+ATOM 316 HA TRP 18 17.381 -0.639 25.003 1.37 0.112 H
+ATOM 317 HB1 TRP 18 15.928 -1.189 22.405 1.37 0.034 H
+ATOM 318 HB2 TRP 18 17.037 0.152 22.674 1.37 0.034 H
+ATOM 319 HD1 TRP 18 16.239 2.107 24.356 1.37 0.206 H
+ATOM 320 HE1 TRP 18 13.877 2.804 25.140 1.37 0.341 H
+ATOM 321 HE3 TRP 18 13.620 -2.015 22.977 1.37 0.170 H
+ATOM 322 HZ2 TRP 18 11.216 1.709 25.165 1.37 0.157 H
+ATOM 323 HZ3 TRP 18 11.188 -2.158 23.395 1.37 0.145 H
+ATOM 324 HH2 TRP 18 9.981 -0.309 24.482 1.37 0.142 H
+ATOM 325 N LY+ 19 15.599 -3.244 24.019 1.97 -0.348 N
+ATOM 326 CA LY+ 19 14.622 -4.264 24.509 2.18 -0.240 C
+ATOM 327 C LY+ 19 15.221 -5.098 25.650 2.03 0.734 C
+ATOM 328 O LY+ 19 14.494 -5.757 26.394 1.60 -0.589 O
+ATOM 329 CB LY+ 19 14.329 -5.163 23.304 2.18 -0.009 C
+ATOM 330 CG LY+ 19 13.511 -4.390 22.268 2.18 0.019 C
+ATOM 331 CD LY+ 19 12.863 -5.373 21.290 2.18 -0.048 C
+ATOM 332 CE LY+ 19 11.485 -4.851 20.876 2.18 -0.014 C
+ATOM 333 NZ LY+ 19 10.652 -6.071 20.684 1.97 -0.385 N1+
+ATOM 334 HN LY+ 19 15.894 -3.249 23.077 1.37 0.275 H
+ATOM 335 HA LY+ 19 13.717 -3.780 24.832 1.37 0.143 H
+ATOM 336 HB1 LY+ 19 13.768 -6.026 23.629 1.37 0.036 H
+ATOM 337 HB2 LY+ 19 15.259 -5.486 22.861 1.37 0.036 H
+ATOM 338 HG1 LY+ 19 14.159 -3.720 21.724 1.37 0.010 H
+ATOM 339 HG2 LY+ 19 12.742 -3.820 22.770 1.37 0.010 H
+ATOM 340 HD1 LY+ 19 12.752 -6.336 21.767 1.37 0.062 H
+ATOM 341 HD2 LY+ 19 13.488 -5.474 20.415 1.37 0.062 H
+ATOM 342 HE1 LY+ 19 11.553 -4.300 19.951 1.37 0.113 H
+ATOM 343 HE2 LY+ 19 11.070 -4.228 21.657 1.37 0.113 H
+ATOM 344 HZ1 LY+ 19 9.700 -5.797 20.401 1.37 0.340 H
+ATOM 345 HZ2 LY+ 19 11.071 -6.661 19.951 1.37 0.340 H
+ATOM 346 HZ3 LY+ 19 10.608 -6.600 21.567 1.37 0.340 H
+ATOM 347 N ALA 20 16.523 -5.085 25.811 1.97 -0.416 N
+ATOM 348 CA ALA 20 17.147 -5.880 26.914 2.18 0.034 C
+ATOM 349 C ALA 20 16.842 -5.230 28.266 2.03 0.597 C
+ATOM 350 O ALA 20 16.556 -5.911 29.250 1.60 -0.568 O
+ATOM 351 CB ALA 20 18.651 -5.855 26.637 2.18 -0.182 C
+ATOM 352 HN ALA 20 17.088 -4.554 25.212 1.37 0.272 H
+ATOM 353 HA ALA 20 16.785 -6.896 26.895 1.37 0.082 H
+ATOM 354 HB1 ALA 20 18.926 -4.894 26.229 1.37 0.060 H
+ATOM 355 HB2 ALA 20 18.900 -6.631 25.928 1.37 0.060 H
+ATOM 356 HB3 ALA 20 19.190 -6.023 27.558 1.37 0.060 H
+ATOM 357 N ALA 21 16.898 -3.924 28.331 1.97 -0.416 N
+ATOM 358 CA ALA 21 16.610 -3.219 29.616 2.18 0.034 C
+ATOM 359 C ALA 21 15.099 -3.060 29.803 2.03 0.597 C
+ATOM 360 O ALA 21 14.585 -3.137 30.918 1.60 -0.568 O
+ATOM 361 CB ALA 21 17.281 -1.852 29.478 2.18 -0.182 C
+ATOM 362 HN ALA 21 17.127 -3.406 27.531 1.37 0.272 H
+ATOM 363 HA ALA 21 17.039 -3.758 30.446 1.37 0.082 H
+ATOM 364 HB1 ALA 21 16.865 -1.172 30.206 1.37 0.060 H
+ATOM 365 HB2 ALA 21 17.108 -1.465 28.484 1.37 0.060 H
+ATOM 366 HB3 ALA 21 18.343 -1.953 29.645 1.37 0.060 H
+ATOM 367 N ASC 22 14.381 -2.840 28.731 1.97 -0.382 N
+ATOM 368 CA ASC 22 12.901 -2.674 28.836 2.18 -0.208 C
+ATOM 369 C ASC 22 12.205 -4.030 28.680 2.03 0.805 C
+ATOM 370 O ASC 22 12.488 -4.524 27.545 1.60 -0.815 O1-
+ATOM 371 CB ASC 22 12.523 -1.742 27.684 2.18 -0.230 C
+ATOM 372 CG ASC 22 13.157 -0.369 27.910 2.03 0.715 C
+ATOM 373 OD1 ASC 22 12.585 0.482 28.588 1.60 -0.601 O
+ATOM 374 ND2 ASC 22 14.318 -0.103 27.375 1.97 -0.908 N
+ATOM 375 OXT ASC 22 10.948 -3.874 28.771 1.60 -0.815 O
+ATOM 376 HN ASC 22 14.817 -2.783 27.855 1.37 0.268 H
+ATOM 377 HA ASC 22 12.637 -2.221 29.779 1.37 0.136 H
+ATOM 378 HB1 ASC 22 11.448 -1.638 27.642 1.37 0.102 H
+ATOM 379 HB2 ASC 22 12.884 -2.158 26.753 1.37 0.102 H
+ATOM 380 HD21 ASC 22 14.775 -0.785 26.832 1.37 0.415 H
+ATOM 381 HD22 ASC 22 14.732 0.778 27.514 1.37 0.415 H
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/README.md b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..fe85fd77e939d0e4efc2aace1e31cfb088e83917
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/README.md
@@ -0,0 +1,87 @@
+README for protein-RNA APBS example
+===================================
+
+This is example is taken directly from
+
+> GarcÃa-GarcÃa C, Draper DE. Electrostatic interactions in a peptide-RNA complex. Journal of Molecular Biology. 331 (1), 75-88, 2003.
+
+with the minimized PDB files kindly provided by David Draper. It uses the change in binding free energy with ionic strength to estimate the change in number of ions "bound" (diffusively) to RNA upon protein binding.
+
+A more comprehensive walkthrough of this example is available [online](http://www.poissonboltzmann.org/examples/Protein-Rna_Tutorial/).
+
+The APBS results agree reasonably well with Draper's calculations; there are some differences in parameterization, surface definitions, etc. that lead to small differents in the results.
+
+To run this example, make sure that the apbs and dxmath binaries are in your path; e.g.,
+
+ export PATH=/path/to/apbs/executable:$PATH
+ export PATH=/path/to/tools/dxmath/executable:$PATH
+
+
+|APBS Version|Input file|APBS Result|
+|---|---|---|
+|3.0 |apbs-0.025.in|8.674116429351E+01
+| |apbs-0.050.in| 9.606836713867E+01
+| |apbs-0.075.in| 1.011537214883E+02
+| |apbs-0.100.in| 1.046142116108E+02
+| |apbs-0.125.in| 1.072226817611E+02
+| |apbs-0.150.in| 1.093084123761E+02
+| |apbs-0.175.in| 1.110412443877E+02
+| |apbs-0.200.in| 1.125199716537E+02
+| |apbs-0.225.in| 1.138070465620E+02
+| |apbs-0.250.in| 1.149444369078E+02
+| |apbs-0.275.in| 1.159616972338E+02
+| |apbs-0.300.in| 1.168804254687E+02
+| |apbs-0.325.in| 1.177168854907E+02
+| |apbs-0.400.in| 1.198456038802E+02
+| |apbs-0.500.in| 1.220607673699E+02
+| |apbs-0.600.in| 1.238080564885E+02
+| |apbs-0.700.in| 1.252364090877E+02
+| |apbs-0.800.in| 1.264340604647E+02
+|1.5 |apbs-0.025.in|8.674120000000e+01
+| |apbs-0.050.in|9.606840000000e+01
+| |apbs-0.075.in|1.011540000000e+02
+| |apbs-0.100.in|1.046140000000e+02
+| |apbs-0.125.in|1.072230000000e+02
+| |apbs-0.150.in|1.093080000000e+02
+| |apbs-0.175.in|1.110410000000e+02
+| |apbs-0.200.in|1.125200000000e+02
+| |apbs-0.225.in|1.138070000000e+02
+| |apbs-0.250.in|1.149440000000e+02
+| |apbs-0.275.in|1.159620000000e+02
+| |apbs-0.300.in|1.168800000000e+02
+| |apbs-0.325.in|1.177170000000e+02
+| |apbs-0.400.in|1.198460000000e+02
+| |apbs-0.500.in|1.220610000000e+02
+| |apbs-0.600.in|1.238080000000e+02
+| |apbs-0.700.in|1.252360000000e+02
+| |apbs-0.800.in|1.264340000000e+02
+|1.4.2 |apbs-0.025.in|8.674120000000e+01
+| |apbs-0.050.in|9.606840000000e+01
+| |apbs-0.075.in|1.011540000000e+02
+| |apbs-0.100.in|1.046140000000e+02
+| |apbs-0.125.in|1.072230000000e+02
+| |apbs-0.150.in|1.093080000000e+02
+| |apbs-0.175.in|1.110410000000e+02
+| |apbs-0.200.in|1.125200000000e+02
+| |apbs-0.225.in|1.138070000000e+02
+| |apbs-0.250.in|1.149440000000e+02
+| |apbs-0.275.in|1.159620000000e+02
+| |apbs-0.300.in|1.168800000000e+02
+| |apbs-0.325.in|1.177170000000e+02
+| |apbs-0.400.in|1.198460000000e+02
+| |apbs-0.500.in|1.220610000000e+02
+| |apbs-0.600.in|1.238080000000e+02
+| |apbs-0.700.in|1.252360000000e+02
+| |apbs-0.800.in|1.264340000000e+02
+
+
+Please see the ChangeLog or the [APBS website](http://www.poissonboltzmann.org/) for more information.
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/apbs_dx.py b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/apbs_dx.py
new file mode 100644
index 0000000000000000000000000000000000000000..678e9052b8769abd7f535df587a8f8f8abe2bc30
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/apbs_dx.py
@@ -0,0 +1,29 @@
+#!/bin/python
+
+"""
+Create files for the protein-rna tests
+"""
+
+MY_LIST = ('0.025', '0.050', '0.075', '0.100', '0.125', '0.150', '0.175',
+ '0.200', '0.225', '0.250', '0.275', '0.300', '0.325', '0.400',
+ '0.500', '0.600', '0.700', '0.800')
+
+with open("template.txt", "r") as temp:
+ TEMPLATE_TEXT = temp.read()
+
+for item in MY_LIST:
+ input_txt = TEMPLATE_TEXT.replace("IONSTR", item)
+ file_name = "apbs-" + item + ".in"
+ print("Creating file now:", file_name)
+ with open(file_name, "w") as temp:
+ temp.write(input_txt)
+
+with open("dxmath.txt", "r") as temp:
+ TEMPLATE_2_TEXT = temp.read()
+
+for item in MY_LIST:
+ input_2_txt = TEMPLATE_2_TEXT.replace("IONSTR", item)
+ file_2_name = "dxmath-" + item + ".in"
+ print("Creating file_2 now: %s" % file_2_name)
+ with open(file_2_name, "w") as temp:
+ temp.write(input_2_txt)
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/fit.py b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/fit.py
new file mode 100644
index 0000000000000000000000000000000000000000..bcc749dd5a496f21d0dcc68fe232ef91455de42c
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/fit.py
@@ -0,0 +1,102 @@
+#!/usr/bin/env python
+"""Performs unweighted linear regression. Can be invoked from command line by
+providing data pairs through stdin.
+
+Nathan Baker, 2003"""
+
+import math
+from sys import stdin, stdout, stderr
+
+
+def fit(data):
+ """ Accepts list of x,y pairs as input. Returns dictionary of resuls """
+ outdict = {}
+
+ # Get means
+ xmean = 0
+ ymean = 0
+ ndata = len(data)
+ for pair in data:
+ x = pair[0]
+ y = pair[1]
+ xmean = xmean + x
+ ymean = ymean + y
+ xmean = xmean/float(ndata)
+ ymean = ymean/float(ndata)
+ outdict["x mean"] = xmean
+ outdict["y mean"] = ymean
+
+ # Get variances
+ sxx = 0
+ syy = 0
+ sxy = 0
+ for pair in data:
+ x = pair[0]
+ y = pair[1]
+ sxx = sxx + (x-xmean)*(x-xmean)
+ syy = syy + (y-ymean)*(y-ymean)
+ sxy = sxy + (x-xmean)*(y-ymean)
+ covxx = sxx/float(ndata)
+ covyy = syy/float(ndata)
+ covxy = sxy/float(ndata)
+ outdict["xx covariance"] = covxx
+ outdict["xy covariance"] = covxy
+ outdict["yy covariance"] = covyy
+
+ # Slope
+ b = sxy/sxx
+ outdict["slope"] = b
+
+ # Intercept
+ a = ymean - b*xmean
+ outdict["intercept"] = a
+
+ # Correlation coefficient
+ r2 = sxy*sxy/sxx/syy
+ outdict["correlation coefficient (r^2)"] = r2
+
+ # Residual variance
+ s2 = (syy - b*sxy)/(float(ndata)-2)
+ s = math.sqrt(s2)
+ outdict["residual variance (s^2)"] = s2
+
+ # Slope error
+ eb = s/math.sqrt(sxx)
+ outdict["slope error"] = eb
+
+ # Intercept error
+ ea = s*math.sqrt((1/float(ndata)) + xmean*xmean/sxx)
+ outdict["intercept error"] = ea
+
+ return outdict
+
+
+def main():
+ """Main driver; reads from stdin"""
+ infile = stdin
+ stdout.write("Reading data from %s...\n" % infile.name)
+
+ data = []
+ while (1):
+ line = infile.readline()
+ if line == "":
+ break
+ line.strip()
+ words = line.split()
+ try:
+ pair1 = float(words[0])
+ pair2 = float(words[1])
+ data.append((pair1, pair2))
+ except Exception:
+ stderr.write("Ignoring unparseable line: %s\n" % line)
+ stdout.write("Read %d data points.\n" % len(data))
+ fitdict = fit(data)
+ keys = fitdict.keys()
+ keys.sort()
+ stdout.write("\nRESULTS:\n")
+ for key in keys:
+ stdout.write("%s: %g\n" % (key, fitdict[key]))
+
+
+if __name__ == "__main__":
+ main()
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/model_outBoxB19.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/model_outBoxB19.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..f189b6b06a57eabd6b1a158ec4787888e12f2266
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/model_outBoxB19.pqr
@@ -0,0 +1,626 @@
+REMARK 1 PQR file generated by PDB2PQR (Version 1.1.2)
+REMARK 1
+REMARK 1 Forcefield Used: amber
+REMARK 1
+REMARK 5
+REMARK 6 Total charge on this protein: -18.0000 e
+REMARK 6
+ATOM 1 O5' G 1 3.378 8.021 -2.772 -0.6223 1.7210
+ATOM 2 O3' G 1 4.623 4.743 -4.571 -0.5246 1.6837
+ATOM 3 C1' G 1 5.143 7.913 -6.294 0.0191 1.9080
+ATOM 4 C2' G 1 5.627 6.495 -5.967 0.0670 1.9080
+ATOM 5 C3' G 1 4.881 6.135 -4.666 0.2022 1.9080
+ATOM 6 C4' G 1 3.572 6.882 -4.940 0.1065 1.9080
+ATOM 7 C5' G 1 2.734 7.151 -3.678 0.0558 1.9080
+ATOM 8 O4' G 1 3.858 8.061 -5.697 -0.3548 1.6837
+ATOM 9 O2' G 1 5.290 5.614 -7.040 -0.6139 1.7210
+ATOM 10 N2 G 1 9.615 8.935 -8.880 -0.9672 1.8240
+ATOM 11 O6 G 1 9.452 12.112 -5.832 -0.5597 1.6612
+ATOM 12 C6 G 1 8.892 11.094 -6.212 0.4770 1.9080
+ATOM 13 C5 G 1 7.677 10.481 -5.745 0.1744 1.9080
+ATOM 14 N7 G 1 6.783 10.802 -4.710 -0.5709 1.8240
+ATOM 15 C8 G 1 5.895 9.847 -4.766 0.1374 1.9080
+ATOM 16 N9 G 1 6.069 8.971 -5.811 0.0492 1.8240
+ATOM 17 C4 G 1 7.234 9.375 -6.431 0.1222 1.9080
+ATOM 18 N3 G 1 7.806 8.821 -7.543 -0.6323 1.8240
+ATOM 19 C2 G 1 8.946 9.404 -7.877 0.7657 1.9080
+ATOM 20 N1 G 1 9.477 10.474 -7.289 -0.4787 1.8240
+ATOM 21 H1' G 1 5.049 8.022 -7.376 0.2006 1.2870
+ATOM 22 H2' G 1 6.699 6.473 -5.815 0.0972 1.3870
+ATOM 23 H3' G 1 5.383 6.561 -3.792 0.0615 1.3870
+ATOM 24 H4' G 1 2.975 6.239 -5.589 0.1174 1.3870
+ATOM 25 H5' G 1 1.784 7.584 -3.998 0.0679 1.3870
+ATOM 26 H5'' G 1 2.536 6.198 -3.182 0.0679 1.3870
+ATOM 27 H21 G 1 9.287 8.040 -9.177 0.4364 0.6000
+ATOM 28 H22 G 1 10.560 9.263 -9.015 0.4364 0.6000
+ATOM 29 H8 G 1 5.056 9.798 -4.088 0.1640 1.3590
+ATOM 30 H1 G 1 10.373 10.821 -7.588 0.3424 0.6000
+ATOM 31 H5T G 1 2.943 8.259 -1.941 0.4295 0.0000
+ATOM 32 H2'' G 1 5.878 6.076 -7.720 0.4186 0.0000
+ATOM 33 P G 2 5.692 3.769 -3.922 1.1662 2.1000
+ATOM 34 O1P G 2 5.291 2.410 -4.359 -0.7760 1.6612
+ATOM 35 O2P G 2 5.735 4.114 -2.495 -0.7760 1.6612
+ATOM 36 O5' G 2 7.026 4.219 -4.706 -0.4989 1.6837
+ATOM 37 O3' G 2 10.534 2.718 -6.059 -0.5246 1.6837
+ATOM 38 C1' G 2 9.837 5.992 -7.199 0.0191 1.9080
+ATOM 39 C2' G 2 10.832 4.844 -7.036 0.0670 1.9080
+ATOM 40 C3' G 2 10.024 4.021 -6.040 0.2022 1.9080
+ATOM 41 C4' G 2 8.638 4.086 -6.656 0.1065 1.9080
+ATOM 42 C5' G 2 7.515 3.452 -5.791 0.0558 1.9080
+ATOM 43 O4' G 2 8.512 5.445 -7.084 -0.3548 1.6837
+ATOM 44 O2' G 2 11.073 4.141 -8.259 -0.6139 1.7210
+ATOM 45 N2 G 2 14.376 8.586 -7.306 -0.9672 1.8240
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+ATOM 104 O5' C 4 17.319 1.468 -1.909 -0.4989 1.6837
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+ATOM 109 C4' C 4 19.572 2.416 -1.857 0.1065 1.9080
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+ATOM 112 O2' C 4 21.406 3.771 0.282 -0.6139 1.7210
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+ATOM 114 C4 C 4 16.187 6.816 0.309 0.8185 1.9080
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+ATOM 121 H1' C 4 20.265 5.282 -1.266 0.2029 1.2870
+ATOM 122 H2' C 4 19.478 3.902 1.067 0.0972 1.3870
+ATOM 123 H3' C 4 18.606 1.984 0.042 0.0615 1.3870
+ATOM 124 H4' C 4 20.578 2.269 -2.245 0.1174 1.3870
+ATOM 125 H5' C 4 18.542 1.620 -3.562 0.0679 1.3870
+ATOM 126 H5'' C 4 19.026 0.404 -2.360 0.0679 1.3870
+ATOM 127 H41 C 4 15.296 8.468 1.097 0.4234 0.6000
+ATOM 128 H42 C 4 14.214 7.162 0.670 0.4234 0.6000
+ATOM 129 H6 C 4 16.924 3.806 -1.035 0.1958 1.4090
+ATOM 130 H5 C 4 14.968 5.080 -0.281 0.1928 1.4590
+ATOM 131 H2'' C 4 21.376 4.749 0.555 0.4186 0.0000
+ATOM 132 P C 5 20.782 0.889 1.549 1.1662 2.1000
+ATOM 133 O1P C 5 19.839 -0.223 1.802 -0.7760 1.6612
+ATOM 134 O2P C 5 22.226 0.708 1.820 -0.7760 1.6612
+ATOM 135 O5' C 5 20.273 2.178 2.369 -0.4989 1.6837
+ATOM 136 O3' C 5 22.745 4.106 5.716 -0.5246 1.6837
+ATOM 137 C1' C 5 20.705 6.013 3.488 0.0066 1.9080
+ATOM 138 C2' C 5 21.501 5.927 4.785 0.0670 1.9080
+ATOM 139 C3' C 5 21.517 4.435 5.061 0.2022 1.9080
+ATOM 140 C4' C 5 21.534 3.819 3.670 0.1065 1.9080
+ATOM 141 C5' C 5 20.812 2.475 3.660 0.0558 1.9080
+ATOM 142 O4' C 5 20.889 4.762 2.807 -0.3548 1.6837
+ATOM 143 O2' C 5 22.827 6.444 4.622 -0.6139 1.7210
+ATOM 144 N4 C 5 15.401 7.081 4.572 -0.9530 1.8240
+ATOM 145 C4 C 5 16.679 6.811 4.306 0.8185 1.9080
+ATOM 146 N3 C 5 17.615 7.729 4.577 -0.7584 1.8240
+ATOM 147 C2 C 5 18.929 7.487 4.318 0.7538 1.9080
+ATOM 148 O2 C 5 19.798 8.324 4.563 -0.6252 1.6612
+ATOM 149 N1 C 5 19.275 6.262 3.763 -0.0484 1.8240
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+ATOM 151 C5 C 5 17.031 5.547 3.735 -0.5215 1.9080
+ATOM 152 H1' C 5 21.100 6.822 2.874 0.2029 1.2870
+ATOM 153 H2' C 5 20.972 6.451 5.585 0.0972 1.3870
+ATOM 154 H3' C 5 20.646 4.118 5.635 0.0615 1.3870
+ATOM 155 H4' C 5 22.565 3.681 3.345 0.1174 1.3870
+ATOM 156 H5' C 5 21.517 1.691 3.940 0.0679 1.3870
+ATOM 157 H5'' C 5 20.000 2.502 4.387 0.0679 1.3870
+ATOM 158 H41 C 5 15.147 7.971 4.975 0.4234 0.6000
+ATOM 159 H42 C 5 14.687 6.396 4.370 0.4234 0.6000
+ATOM 160 H6 C 5 18.637 4.364 3.045 0.1958 1.4090
+ATOM 161 H5 C 5 16.271 4.798 3.514 0.1928 1.4590
+ATOM 162 H2'' C 5 22.510 7.385 4.411 0.4186 0.0000
+ATOM 163 P C 6 22.740 3.221 7.060 1.1662 2.1000
+ATOM 164 O1P C 6 21.543 2.351 7.039 -0.7760 1.6612
+ATOM 165 O2P C 6 24.084 2.623 7.226 -0.7760 1.6612
+ATOM 166 O5' C 6 22.537 4.330 8.208 -0.4989 1.6837
+ATOM 167 O3' C 6 22.988 6.038 11.499 -0.5246 1.6837
+ATOM 168 C1' C 6 20.974 7.809 9.138 0.0066 1.9080
+ATOM 169 C2' C 6 21.154 7.259 10.555 0.0670 1.9080
+ATOM 170 C3' C 6 22.126 6.106 10.360 0.2022 1.9080
+ATOM 171 C4' C 6 22.945 6.544 9.161 0.1065 1.9080
+ATOM 172 C5' C 6 23.524 5.342 8.422 0.0558 1.9080
+ATOM 173 O4' C 6 22.044 7.280 8.337 -0.3548 1.6837
+ATOM 174 O2' C 6 21.693 8.251 11.436 -0.6139 1.7210
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+ATOM 176 C4 C 6 17.203 6.794 7.636 0.8185 1.9080
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+ATOM 178 C2 C 6 18.557 8.178 8.968 0.7538 1.9080
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+ATOM 180 N1 C 6 19.660 7.423 8.588 -0.0484 1.8240
+ATOM 181 C6 C 6 19.539 6.361 7.739 0.0053 1.9080
+ATOM 182 C5 C 6 18.336 6.014 7.242 -0.5215 1.9080
+ATOM 183 H1' C 6 21.047 8.896 9.163 0.2029 1.2870
+ATOM 184 H2' C 6 20.200 6.882 10.933 0.0972 1.3870
+ATOM 185 H3' C 6 21.609 5.163 10.177 0.0615 1.3870
+ATOM 186 H4' C 6 23.752 7.198 9.488 0.1174 1.3870
+ATOM 187 H5' C 6 23.913 5.670 7.457 0.0679 1.3870
+ATOM 188 H5'' C 6 24.341 4.922 9.011 0.0679 1.3870
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+ATOM 190 H42 C 6 15.881 5.702 6.539 0.4234 0.6000
+ATOM 191 H6 C 6 20.424 5.789 7.459 0.1958 1.4090
+ATOM 192 H5 C 6 18.229 5.168 6.564 0.1928 1.4590
+ATOM 193 H2'' C 6 20.891 8.868 11.346 0.4186 0.0000
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+ATOM 203 C5' U 7 22.242 7.239 13.904 0.0558 1.9080
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+ATOM 213 C5 U 7 16.929 5.728 11.863 -0.3635 1.9080
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+ATOM 215 H2' U 7 18.239 6.760 15.384 0.0972 1.3870
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+ATOM 217 H4' U 7 21.284 9.035 14.606 0.1174 1.3870
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+ATOM 219 H5'' U 7 23.030 7.387 14.644 0.0679 1.3870
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+ATOM 222 H5 U 7 17.123 4.740 11.445 0.1811 1.4590
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+ATOM 228 O3' G 8 17.338 5.223 20.899 -0.5246 1.6837
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+ATOM 246 N1 G 8 12.688 4.607 13.921 -0.4787 1.8240
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+ATOM 248 H2' G 8 15.875 4.017 18.616 0.0972 1.3870
+ATOM 249 H3' G 8 17.946 5.084 18.892 0.0615 1.3870
+ATOM 250 H4' G 8 16.573 7.443 20.219 0.1174 1.3870
+ATOM 251 H5' G 8 18.253 8.583 18.548 0.0679 1.3870
+ATOM 252 H5'' G 8 18.867 7.850 20.047 0.0679 1.3870
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+ATOM 254 H22 G 8 10.503 5.592 16.089 0.4364 0.6000
+ATOM 255 H8 G 8 17.474 5.220 16.389 0.1640 1.3590
+ATOM 256 H1 G 8 12.039 4.382 13.222 0.3424 0.6000
+ATOM 257 H2'' G 8 14.103 4.615 19.661 0.4186 0.0000
+ATOM 258 P A 9 17.516 3.707 21.412 1.1662 2.1000
+ATOM 259 O1P A 9 18.961 3.449 21.601 -0.7760 1.6612
+ATOM 260 O2P A 9 16.574 3.483 22.532 -0.7760 1.6612
+ATOM 261 O5' A 9 17.010 2.844 20.149 -0.4989 1.6837
+ATOM 262 O3' A 9 15.550 0.221 17.686 -0.5246 1.6837
+ATOM 263 C1' A 9 13.786 0.709 20.750 0.0394 1.9080
+ATOM 264 C2' A 9 13.752 0.571 19.233 0.0670 1.9080
+ATOM 265 C3' A 9 15.148 1.007 18.811 0.2022 1.9080
+ATOM 266 C4' A 9 15.994 0.624 20.012 0.1065 1.9080
+ATOM 267 C5' A 9 17.281 1.442 20.072 0.0558 1.9080
+ATOM 268 O4' A 9 15.159 0.886 21.128 -0.3548 1.6837
+ATOM 269 O2' A 9 13.498 -0.788 18.867 -0.6139 1.7210
+ATOM 270 N6 A 9 9.484 4.570 22.501 -0.9019 1.8240
+ATOM 271 C6 A 9 9.930 3.414 22.009 0.7009 1.9080
+ATOM 272 C5 A 9 11.288 3.136 21.819 0.0515 1.9080
+ATOM 273 N7 A 9 12.448 3.883 22.048 -0.6073 1.8240
+ATOM 274 C8 A 9 13.365 3.058 21.669 0.2006 1.9080
+ATOM 275 N9 A 9 12.970 1.846 21.212 -0.0251 1.8240
+ATOM 276 C4 A 9 11.597 1.896 21.310 0.3053 1.9080
+ATOM 277 N3 A 9 10.735 0.917 20.972 -0.6997 1.8240
+ATOM 278 C2 A 9 9.476 1.286 21.192 0.5875 1.9080
+ATOM 279 N1 A 9 9.050 2.453 21.679 -0.7615 1.8240
+ATOM 280 H1' A 9 13.405 -0.210 21.184 0.2007 1.2870
+ATOM 281 H2' A 9 13.000 1.240 18.808 0.0972 1.3870
+ATOM 282 H3' A 9 15.194 2.077 18.605 0.0615 1.3870
+ATOM 283 H4' A 9 16.231 -0.441 19.986 0.1174 1.3870
+ATOM 284 H5' A 9 17.853 1.141 20.951 0.0679 1.3870
+ATOM 285 H5'' A 9 17.871 1.243 19.176 0.0679 1.3870
+ATOM 286 H61 A 9 8.492 4.720 22.618 0.4115 0.6000
+ATOM 287 H62 A 9 10.139 5.296 22.757 0.4115 0.6000
+ATOM 288 H8 A 9 14.421 3.322 21.722 0.1553 1.3590
+ATOM 289 H2 A 9 8.708 0.554 20.948 0.0473 1.3590
+ATOM 290 H2'' A 9 12.575 -0.813 19.280 0.4186 0.0000
+ATOM 291 P A 10 15.235 0.725 16.187 1.1662 2.1000
+ATOM 292 O1P A 10 15.923 2.019 15.980 -0.7760 1.6612
+ATOM 293 O2P A 10 15.487 -0.400 15.259 -0.7760 1.6612
+ATOM 294 O5' A 10 13.647 0.998 16.228 -0.4989 1.6837
+ATOM 295 O3' A 10 10.115 0.831 14.792 -0.5246 1.6837
+ATOM 296 C1' A 10 10.442 2.149 18.100 0.0394 1.9080
+ATOM 297 C2' A 10 9.861 2.266 16.691 0.0670 1.9080
+ATOM 298 C3' A 10 10.842 1.469 15.847 0.2022 1.9080
+ATOM 299 C4' A 10 11.340 0.406 16.812 0.1065 1.9080
+ATOM 300 C5' A 10 12.734 -0.083 16.433 0.0558 1.9080
+ATOM 301 O4' A 10 11.340 1.027 18.097 -0.3548 1.6837
+ATOM 302 O2' A 10 8.542 1.712 16.623 -0.6139 1.7210
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+ATOM 304 C6 A 10 11.275 6.616 19.853 0.7009 1.9080
+ATOM 305 C5 A 10 11.608 5.405 19.236 0.0515 1.9080
+ATOM 306 N7 A 10 12.802 4.908 18.707 -0.6073 1.8240
+ATOM 307 C8 A 10 12.438 3.741 18.292 0.2006 1.9080
+ATOM 308 N9 A 10 11.143 3.389 18.476 -0.0251 1.8240
+ATOM 309 C4 A 10 10.594 4.486 19.099 0.3053 1.9080
+ATOM 310 N3 A 10 9.313 4.623 19.492 -0.6997 1.8240
+ATOM 311 C2 A 10 9.107 5.806 20.063 0.5875 1.9080
+ATOM 312 N1 A 10 10.002 6.776 20.254 -0.7615 1.8240
+ATOM 313 H1' A 10 9.636 1.963 18.808 0.2007 1.2870
+ATOM 314 H2' A 10 9.859 3.312 16.374 0.0972 1.3870
+ATOM 315 H3' A 10 11.655 2.091 15.471 0.0615 1.3870
+ATOM 316 H4' A 10 10.650 -0.436 16.820 0.1174 1.3870
+ATOM 317 H5' A 10 13.114 -0.718 17.233 0.0679 1.3870
+ATOM 318 H5'' A 10 12.669 -0.671 15.527 0.0679 1.3870
+ATOM 319 H61 A 10 11.862 8.454 20.503 0.4115 0.6000
+ATOM 320 H62 A 10 13.113 7.487 19.754 0.4115 0.6000
+ATOM 321 H8 A 10 13.145 3.065 17.814 0.1553 1.3590
+ATOM 322 H2 A 10 8.095 6.003 20.413 0.0473 1.3590
+ATOM 323 H2'' A 10 8.149 2.386 17.273 0.4186 0.0000
+ATOM 324 P G 11 9.121 1.687 13.853 1.1662 2.1000
+ATOM 325 O1P G 11 9.285 3.119 14.191 -0.7760 1.6612
+ATOM 326 O2P G 11 9.295 1.235 12.455 -0.7760 1.6612
+ATOM 327 O5' G 11 7.667 1.215 14.357 -0.4989 1.6837
+ATOM 328 O3' G 11 4.466 2.339 14.078 -0.5246 1.6837
+ATOM 329 C1' G 11 4.391 -0.869 15.566 0.0191 1.9080
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+ATOM 393 O2P A 13 3.600 9.132 12.711 -0.7760 1.6612
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+ATOM 422 H2 A 13 13.941 10.121 14.326 0.0473 1.3590
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+ATOM 433 C5' G 14 8.612 14.047 10.409 0.0558 1.9080
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+ATOM 460 O2P G 15 11.309 17.700 9.156 -0.7760 1.6612
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+ATOM 615 H42 C 19 11.358 12.238 -6.068 0.4234 0.6000
+ATOM 616 H6 C 19 15.243 13.139 -9.517 0.1958 1.4090
+ATOM 617 H5 C 19 14.285 13.910 -7.427 0.1928 1.4590
+ATOM 618 H3T C 19 13.899 13.148 -14.403 0.4376 0.0000
+ATOM 619 H2'' C 19 13.279 9.676 -12.660 0.4186 0.0000
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/model_outNB.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/model_outNB.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..6752389cb4d71a5489b7e282d6189a75bdb9bf35
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/model_outNB.pqr
@@ -0,0 +1,1005 @@
+REMARK 1 PQR file generated by PDB2PQR (Version 1.1.2)
+REMARK 1
+REMARK 1 Forcefield Used: amber
+REMARK 1
+REMARK 5
+REMARK 6 Total charge on this protein: -14.0000 e
+REMARK 6
+ATOM 1 N MET 1 9.805 -1.280 1.817 0.1592 1.8240
+ATOM 2 CA MET 1 11.230 -1.648 2.111 0.0221 1.9080
+ATOM 3 C MET 1 12.197 -0.841 1.235 0.6123 1.9080
+ATOM 4 O MET 1 12.897 -1.391 0.383 -0.5713 1.6612
+ATOM 5 CB MET 1 11.339 -3.143 1.793 0.0865 1.9080
+ATOM 6 CG MET 1 10.489 -3.941 2.784 0.0334 1.9080
+ATOM 7 SD MET 1 11.262 -5.550 3.093 -0.2774 2.0000
+ATOM 8 CE MET 1 12.283 -5.043 4.498 -0.0341 1.9080
+ATOM 9 HA MET 1 11.450 -1.480 3.154 0.1116 1.1000
+ATOM 10 HB3 MET 1 12.370 -3.453 1.872 0.0125 1.4870
+ATOM 11 HB2 MET 1 10.985 -3.322 0.787 0.0125 1.4870
+ATOM 12 HG3 MET 1 9.502 -4.090 2.372 0.0292 1.3870
+ATOM 13 HG2 MET 1 10.413 -3.396 3.711 0.0292 1.3870
+ATOM 14 HE1 MET 1 11.674 -5.006 5.391 0.0597 1.3870
+ATOM 15 HE2 MET 1 13.086 -5.755 4.633 0.0597 1.3870
+ATOM 16 HE3 MET 1 12.699 -4.067 4.309 0.0597 1.3870
+ATOM 17 H2 MET 1 9.209 -1.833 2.392 0.1984 0.6000
+ATOM 18 H MET 1 9.678 -0.313 2.018 0.1984 0.6000
+ATOM 19 H3 MET 1 9.622 -1.460 0.855 0.1984 0.6000
+ATOM 20 N ASP 2 12.251 0.449 1.435 -0.5163 1.8240
+ATOM 21 CA ASP 2 13.177 1.297 0.625 0.0381 1.9080
+ATOM 22 C ASP 2 14.591 1.209 1.202 0.5366 1.9080
+ATOM 23 O ASP 2 15.573 1.068 0.478 -0.5819 1.6612
+ATOM 24 CB ASP 2 12.630 2.720 0.751 -0.0303 1.9080
+ATOM 25 CG ASP 2 11.638 2.989 -0.382 0.7994 1.9080
+ATOM 26 OD1 ASP 2 10.536 3.422 -0.087 -0.8014 1.6612
+ATOM 27 OD2 ASP 2 11.996 2.757 -1.525 -0.8014 1.6612
+ATOM 28 H ASP 2 11.688 0.859 2.125 0.2936 0.6000
+ATOM 29 HA ASP 2 13.186 0.946 -0.407 0.0880 1.3870
+ATOM 30 HB3 ASP 2 13.445 3.425 0.688 -0.0122 1.4870
+ATOM 31 HB2 ASP 2 12.131 2.830 1.703 -0.0122 1.4870
+ATOM 32 N ALA 3 14.705 1.291 2.505 -0.4157 1.8240
+ATOM 33 CA ALA 3 16.040 1.216 3.178 0.0337 1.9080
+ATOM 34 C ALA 3 15.858 1.410 4.681 0.5973 1.9080
+ATOM 35 O ALA 3 16.522 0.768 5.488 -0.5679 1.6612
+ATOM 36 CB ALA 3 16.861 2.372 2.612 -0.1825 1.9080
+ATOM 37 H ALA 3 13.905 1.408 3.049 0.2719 0.6000
+ATOM 38 HA ALA 3 16.522 0.274 2.968 0.0823 1.3870
+ATOM 39 HB1 ALA 3 17.399 2.039 1.737 0.0603 1.4870
+ATOM 40 HB2 ALA 3 17.562 2.000 3.000 0.0603 1.4870
+ATOM 41 HB3 ALA 3 16.196 3.178 2.343 0.0603 1.4870
+ATOM 42 N GLN 4 14.965 2.284 5.069 -0.4157 1.8240
+ATOM 43 CA GLN 4 14.726 2.521 6.524 -0.0031 1.9080
+ATOM 44 C GLN 4 14.107 1.276 7.161 0.5973 1.9080
+ATOM 45 O GLN 4 14.536 0.821 8.220 -0.5679 1.6612
+ATOM 46 CB GLN 4 13.745 3.690 6.592 -0.0036 1.9080
+ATOM 47 CG GLN 4 13.735 4.257 8.012 -0.0645 1.9080
+ATOM 48 CD GLN 4 12.358 4.847 8.318 0.6951 1.9080
+ATOM 49 H GLN 4 14.447 2.780 4.399 0.2719 0.6000
+ATOM 50 HA GLN 4 15.647 2.781 7.021 0.0850 1.3870
+ATOM 51 HB3 GLN 4 12.753 3.344 6.337 0.0171 1.4870
+ATOM 52 HB2 GLN 4 14.052 4.458 5.895 0.0171 1.4870
+ATOM 53 HG3 GLN 4 14.484 5.029 8.098 0.0352 1.4870
+ATOM 54 HG2 GLN 4 13.953 3.464 8.715 0.0352 1.4870
+ATOM 55 HE22 GLN 4 12.018 3.620 9.845 0.4251 0.6000
+ATOM 56 OE1 GLN 4 11.910 5.772 7.644 -0.6086 1.6612
+ATOM 57 NE2 GLN 4 11.657 4.360 9.305 -0.9407 1.8240
+ATOM 58 HE21 GLN 4 10.770 4.734 9.509 0.4251 0.6000
+ATOM 59 N THR 5 13.116 0.712 6.523 -0.4157 1.8240
+ATOM 60 CA THR 5 12.470 -0.514 7.066 -0.0389 1.9080
+ATOM 61 C THR 5 13.483 -1.655 6.961 0.5973 1.9080
+ATOM 62 O THR 5 13.671 -2.439 7.888 -0.5679 1.6612
+ATOM 63 CB THR 5 11.203 -0.703 6.185 0.3654 1.9080
+ATOM 64 OG1 THR 5 10.072 -0.230 6.901 -0.6761 1.7210
+ATOM 65 CG2 THR 5 10.971 -2.170 5.807 -0.2438 1.9080
+ATOM 66 H THR 5 12.815 1.081 5.669 0.2719 0.6000
+ATOM 67 HA THR 5 12.190 -0.363 8.097 0.1007 1.3870
+ATOM 68 HB THR 5 11.312 -0.122 5.280 0.0043 1.3870
+ATOM 69 HG21 THR 5 11.195 -2.799 6.654 0.0642 1.4870
+ATOM 70 HG22 THR 5 11.619 -2.427 4.983 0.0642 1.4870
+ATOM 71 HG23 THR 5 9.941 -2.307 5.514 0.0642 1.4870
+ATOM 72 HG1 THR 5 9.460 0.293 6.295 0.4102 0.0000
+ATOM 73 N ARG 6 14.144 -1.735 5.842 -0.3479 1.8240
+ATOM 74 CA ARG 6 15.167 -2.797 5.649 -0.2637 1.9080
+ATOM 75 C ARG 6 16.303 -2.610 6.648 0.7341 1.9080
+ATOM 76 O ARG 6 16.793 -3.566 7.245 -0.5894 1.6612
+ATOM 77 CB ARG 6 15.663 -2.615 4.215 -0.0007 1.9080
+ATOM 78 CG ARG 6 14.993 -3.644 3.298 0.0390 1.9080
+ATOM 79 CD ARG 6 16.008 -4.141 2.267 0.0486 1.9080
+ATOM 80 NE ARG 6 16.363 -2.930 1.471 -0.5295 1.8240
+ATOM 81 CZ ARG 6 17.543 -2.795 0.898 0.8076 1.9080
+ATOM 82 NH1 ARG 6 18.460 -3.733 0.970 -0.8627 1.8240
+ATOM 83 NH2 ARG 6 17.802 -1.705 0.231 -0.8627 1.8240
+ATOM 84 H ARG 6 13.973 -1.081 5.131 0.2747 0.6000
+ATOM 85 HA ARG 6 14.723 -3.765 5.773 0.1560 1.3870
+ATOM 86 HB3 ARG 6 16.730 -2.743 4.188 0.0327 1.4870
+ATOM 87 HB2 ARG 6 15.413 -1.618 3.875 0.0327 1.4870
+ATOM 88 HG3 ARG 6 14.160 -3.185 2.788 0.0285 1.4870
+ATOM 89 HG2 ARG 6 14.641 -4.478 3.888 0.0285 1.4870
+ATOM 90 HD3 ARG 6 15.563 -4.884 1.628 0.0687 1.3870
+ATOM 91 HD2 ARG 6 16.877 -4.538 2.768 0.0687 1.3870
+ATOM 92 HE ARG 6 15.667 -2.178 1.366 0.3456 0.6000
+ATOM 93 HH11 ARG 6 18.283 -4.580 1.465 0.4478 0.6000
+ATOM 94 HH12 ARG 6 19.345 -3.595 0.526 0.4478 0.6000
+ATOM 95 HH21 ARG 6 17.110 -0.986 0.161 0.4478 0.6000
+ATOM 96 HH22 ARG 6 18.691 -1.587 -0.210 0.4478 0.6000
+ATOM 97 N ARG 7 16.711 -1.387 6.858 -0.3479 1.8240
+ATOM 98 CA ARG 7 17.799 -1.110 7.843 -0.2637 1.9080
+ATOM 99 C ARG 7 17.356 -1.638 9.222 0.7341 1.9080
+ATOM 100 O ARG 7 18.177 -2.007 10.054 -0.5894 1.6612
+ATOM 101 CB ARG 7 17.970 0.426 7.795 -0.0007 1.9080
+ATOM 102 CG ARG 7 18.638 0.989 9.065 0.0390 1.9080
+ATOM 103 CD ARG 7 18.277 2.473 9.199 0.0486 1.9080
+ATOM 104 NE ARG 7 17.839 2.654 10.616 -0.5295 1.8240
+ATOM 105 CZ ARG 7 16.720 2.123 11.071 0.8076 1.9080
+ATOM 106 NH1 ARG 7 15.957 1.357 10.321 -0.8627 1.8240
+ATOM 107 NH2 ARG 7 16.364 2.362 12.302 -0.8627 1.8240
+ATOM 108 H ARG 7 16.282 -0.646 6.380 0.2747 0.6000
+ATOM 109 HA ARG 7 18.714 -1.591 7.531 0.1560 1.3870
+ATOM 110 HB3 ARG 7 17.001 0.883 7.669 0.0327 1.4870
+ATOM 111 HB2 ARG 7 18.583 0.678 6.943 0.0327 1.4870
+ATOM 112 HG3 ARG 7 19.709 0.889 8.984 0.0285 1.4870
+ATOM 113 HG2 ARG 7 18.290 0.458 9.936 0.0285 1.4870
+ATOM 114 HD3 ARG 7 17.470 2.730 8.529 0.0687 1.3870
+ATOM 115 HD2 ARG 7 19.144 3.086 8.994 0.0687 1.3870
+ATOM 116 HE ARG 7 18.427 3.208 11.255 0.3456 0.6000
+ATOM 117 HH11 ARG 7 16.203 1.159 9.377 0.4478 0.6000
+ATOM 118 HH12 ARG 7 15.125 0.962 10.703 0.4478 0.6000
+ATOM 119 HH21 ARG 7 16.936 2.940 12.884 0.4478 0.6000
+ATOM 120 HH22 ARG 7 15.520 1.970 12.663 0.4478 0.6000
+ATOM 121 N ARG 8 16.063 -1.701 9.464 -0.3479 1.8240
+ATOM 122 CA ARG 8 15.555 -2.226 10.777 -0.2637 1.9080
+ATOM 123 C ARG 8 16.189 -3.582 11.084 0.7341 1.9080
+ATOM 124 O ARG 8 16.501 -3.895 12.233 -0.5894 1.6612
+ATOM 125 CB ARG 8 14.046 -2.383 10.599 -0.0007 1.9080
+ATOM 126 CG ARG 8 13.366 -2.378 11.973 0.0390 1.9080
+ATOM 127 CD ARG 8 13.404 -0.966 12.567 0.0486 1.9080
+ATOM 128 NE ARG 8 12.716 -0.104 11.559 -0.5295 1.8240
+ATOM 129 CZ ARG 8 11.406 -0.137 11.405 0.8076 1.9080
+ATOM 130 NH1 ARG 8 10.648 -0.919 12.139 -0.8627 1.8240
+ATOM 131 NH2 ARG 8 10.851 0.621 10.499 -0.8627 1.8240
+ATOM 132 H ARG 8 15.427 -1.412 8.780 0.2747 0.6000
+ATOM 133 HA ARG 8 15.765 -1.525 11.568 0.1560 1.3870
+ATOM 134 HB3 ARG 8 13.838 -3.317 10.101 0.0327 1.4870
+ATOM 135 HB2 ARG 8 13.667 -1.565 10.004 0.0327 1.4870
+ATOM 136 HG3 ARG 8 13.886 -3.057 12.633 0.0285 1.4870
+ATOM 137 HG2 ARG 8 12.339 -2.696 11.866 0.0285 1.4870
+ATOM 138 HD3 ARG 8 14.423 -0.638 12.696 0.0687 1.3870
+ATOM 139 HD2 ARG 8 12.877 -0.941 13.512 0.0687 1.3870
+ATOM 140 HE ARG 8 13.277 0.530 10.972 0.3456 0.6000
+ATOM 141 HH11 ARG 8 11.053 -1.510 12.835 0.4478 0.6000
+ATOM 142 HH12 ARG 8 9.658 -0.923 12.000 0.4478 0.6000
+ATOM 143 HH21 ARG 8 11.417 1.218 9.931 0.4478 0.6000
+ATOM 144 HH22 ARG 8 9.859 0.604 10.373 0.4478 0.6000
+ATOM 145 N GLU 9 16.414 -4.378 10.068 -0.5163 1.8240
+ATOM 146 CA GLU 9 17.064 -5.702 10.294 0.0397 1.9080
+ATOM 147 C GLU 9 18.496 -5.442 10.735 0.5366 1.9080
+ATOM 148 O GLU 9 19.030 -6.124 11.609 -0.5819 1.6612
+ATOM 149 CB GLU 9 17.025 -6.421 8.944 0.0560 1.9080
+ATOM 150 CG GLU 9 15.591 -6.858 8.638 0.0136 1.9080
+ATOM 151 CD GLU 9 15.613 -8.180 7.868 0.8054 1.9080
+ATOM 152 OE1 GLU 9 15.647 -9.217 8.510 -0.8188 1.6612
+ATOM 153 OE2 GLU 9 15.596 -8.133 6.649 -0.8188 1.6612
+ATOM 154 H GLU 9 16.175 -4.092 9.160 0.2936 0.6000
+ATOM 155 HA GLU 9 16.535 -6.267 11.046 0.1105 1.3870
+ATOM 156 HB3 GLU 9 17.665 -7.290 8.981 -0.0173 1.4870
+ATOM 157 HB2 GLU 9 17.372 -5.752 8.169 -0.0173 1.4870
+ATOM 158 HG3 GLU 9 15.104 -6.103 8.040 -0.0425 1.4870
+ATOM 159 HG2 GLU 9 15.051 -6.989 9.565 -0.0425 1.4870
+ATOM 160 N ARG 10 19.106 -4.423 10.186 -0.3479 1.8240
+ATOM 161 CA ARG 10 20.479 -4.066 10.620 -0.2637 1.9080
+ATOM 162 C ARG 10 20.391 -3.541 12.059 0.7341 1.9080
+ATOM 163 O ARG 10 21.321 -3.689 12.851 -0.5894 1.6612
+ATOM 164 CB ARG 10 20.955 -2.987 9.644 -0.0007 1.9080
+ATOM 165 CG ARG 10 21.866 -3.625 8.592 0.0390 1.9080
+ATOM 166 CD ARG 10 21.774 -2.839 7.277 0.0486 1.9080
+ATOM 167 NE ARG 10 23.194 -2.631 6.854 -0.5295 1.8240
+ATOM 168 CZ ARG 10 24.000 -1.829 7.525 0.8076 1.9080
+ATOM 169 NH1 ARG 10 23.581 -1.155 8.573 -0.8627 1.8240
+ATOM 170 NH2 ARG 10 25.239 -1.702 7.138 -0.8627 1.8240
+ATOM 171 H ARG 10 18.637 -3.865 9.528 0.2747 0.6000
+ATOM 172 HA ARG 10 21.125 -4.930 10.573 0.1560 1.3870
+ATOM 173 HB3 ARG 10 21.501 -2.231 10.183 0.0327 1.4870
+ATOM 174 HB2 ARG 10 20.103 -2.541 9.154 0.0327 1.4870
+ATOM 175 HG3 ARG 10 21.556 -4.645 8.420 0.0285 1.4870
+ATOM 176 HG2 ARG 10 22.886 -3.615 8.948 0.0285 1.4870
+ATOM 177 HD3 ARG 10 21.294 -1.886 7.438 0.0687 1.3870
+ATOM 178 HD2 ARG 10 21.237 -3.413 6.533 0.0687 1.3870
+ATOM 179 HE ARG 10 23.550 -3.124 6.022 0.3456 0.6000
+ATOM 180 HH11 ARG 10 22.634 -1.238 8.883 0.4478 0.6000
+ATOM 181 HH12 ARG 10 24.213 -0.557 9.064 0.4478 0.6000
+ATOM 182 HH21 ARG 10 25.569 -2.209 6.342 0.4478 0.6000
+ATOM 183 HH22 ARG 10 25.860 -1.098 7.639 0.4478 0.6000
+ATOM 184 N ARG 11 19.263 -2.959 12.419 -0.3479 1.8240
+ATOM 185 CA ARG 11 19.075 -2.462 13.798 -0.2637 1.9080
+ATOM 186 C ARG 11 18.590 -3.591 14.702 0.7341 1.9080
+ATOM 187 O ARG 11 18.414 -3.389 15.901 -0.5894 1.6612
+ATOM 188 CB ARG 11 17.982 -1.396 13.707 -0.0007 1.9080
+ATOM 189 CG ARG 11 18.383 -0.278 12.746 0.0390 1.9080
+ATOM 190 CD ARG 11 19.689 0.380 13.206 0.0486 1.9080
+ATOM 191 NE ARG 11 20.578 0.355 12.001 -0.5295 1.8240
+ATOM 192 CZ ARG 11 21.758 0.945 12.005 0.8076 1.9080
+ATOM 193 NH1 ARG 11 22.208 1.576 13.066 -0.8627 1.8240
+ATOM 194 NH2 ARG 11 22.495 0.902 10.930 -0.8627 1.8240
+ATOM 195 H ARG 11 18.530 -2.872 11.787 0.2747 0.6000
+ATOM 196 HA ARG 11 19.985 -2.039 14.180 0.1560 1.3870
+ATOM 197 HB3 ARG 11 17.817 -0.984 14.681 0.0327 1.4870
+ATOM 198 HB2 ARG 11 17.069 -1.855 13.354 0.0327 1.4870
+ATOM 199 HG3 ARG 11 17.602 0.463 12.725 0.0285 1.4870
+ATOM 200 HG2 ARG 11 18.510 -0.686 11.760 0.0285 1.4870
+ATOM 201 HD3 ARG 11 20.137 -0.184 14.011 0.0687 1.3870
+ATOM 202 HD2 ARG 11 19.504 1.397 13.518 0.0687 1.3870
+ATOM 203 HE ARG 11 20.261 -0.133 11.151 0.3456 0.6000
+ATOM 204 HH11 ARG 11 21.660 1.622 13.899 0.4478 0.6000
+ATOM 205 HH12 ARG 11 23.107 2.014 13.038 0.4478 0.6000
+ATOM 206 HH21 ARG 11 22.164 0.425 10.115 0.4478 0.6000
+ATOM 207 HH22 ARG 11 23.391 1.345 10.920 0.4478 0.6000
+ATOM 208 N ALA 12 18.361 -4.780 14.173 -0.4157 1.8240
+ATOM 209 CA ALA 12 17.893 -5.911 15.043 0.0337 1.9080
+ATOM 210 C ALA 12 18.836 -6.028 16.239 0.5973 1.9080
+ATOM 211 O ALA 12 18.428 -6.293 17.368 -0.5679 1.6612
+ATOM 212 CB ALA 12 17.979 -7.154 14.160 -0.1825 1.9080
+ATOM 213 H ALA 12 18.500 -4.929 13.216 0.2719 0.6000
+ATOM 214 HA ALA 12 16.878 -5.749 15.369 0.0823 1.3870
+ATOM 215 HB1 ALA 12 19.004 -7.490 14.112 0.0603 1.4870
+ATOM 216 HB2 ALA 12 17.633 -6.909 13.166 0.0603 1.4870
+ATOM 217 HB3 ALA 12 17.362 -7.936 14.576 0.0603 1.4870
+ATOM 218 N GLU 13 20.093 -5.782 15.992 -0.5163 1.8240
+ATOM 219 CA GLU 13 21.098 -5.815 17.080 0.0397 1.9080
+ATOM 220 C GLU 13 20.875 -4.611 18.003 0.5366 1.9080
+ATOM 221 O GLU 13 21.068 -4.687 19.215 -0.5819 1.6612
+ATOM 222 CB GLU 13 22.467 -5.714 16.391 0.0560 1.9080
+ATOM 223 CG GLU 13 22.634 -6.845 15.366 0.0136 1.9080
+ATOM 224 CD GLU 13 23.536 -7.939 15.943 0.8054 1.9080
+ATOM 225 OE1 GLU 13 23.007 -8.948 16.379 -0.8188 1.6612
+ATOM 226 OE2 GLU 13 24.741 -7.749 15.937 -0.8188 1.6612
+ATOM 227 H GLU 13 20.368 -5.548 15.085 0.2936 0.6000
+ATOM 228 HA GLU 13 21.018 -6.732 17.623 0.1105 1.3870
+ATOM 229 HB3 GLU 13 23.247 -5.785 17.135 -0.0173 1.4870
+ATOM 230 HB2 GLU 13 22.542 -4.761 15.887 -0.0173 1.4870
+ATOM 231 HG3 GLU 13 23.083 -6.449 14.466 -0.0425 1.4870
+ATOM 232 HG2 GLU 13 21.667 -7.265 15.130 -0.0425 1.4870
+ATOM 233 N LYS 14 20.470 -3.498 17.438 -0.3479 1.8240
+ATOM 234 CA LYS 14 20.228 -2.272 18.258 -0.2400 1.9080
+ATOM 235 C LYS 14 18.994 -2.459 19.149 0.7341 1.9080
+ATOM 236 O LYS 14 18.975 -2.033 20.303 -0.5894 1.6612
+ATOM 237 CB LYS 14 19.995 -1.140 17.253 -0.0094 1.9080
+ATOM 238 CG LYS 14 21.325 -0.758 16.599 0.0187 1.9080
+ATOM 239 CD LYS 14 22.175 0.043 17.587 -0.0479 1.9080
+ATOM 240 CE LYS 14 23.658 -0.191 17.291 -0.0143 1.9080
+ATOM 241 NZ LYS 14 24.362 0.145 18.559 -0.3854 1.8240
+ATOM 242 H LYS 14 20.328 -3.472 16.470 0.2747 0.6000
+ATOM 243 HA LYS 14 21.093 -2.048 18.853 0.1426 1.3870
+ATOM 244 HB3 LYS 14 19.589 -0.281 17.768 0.0362 1.4870
+ATOM 245 HB2 LYS 14 19.301 -1.467 16.493 0.0362 1.4870
+ATOM 246 HG3 LYS 14 21.136 -0.157 15.723 0.0103 1.4870
+ATOM 247 HG2 LYS 14 21.855 -1.655 16.312 0.0103 1.4870
+ATOM 248 HD3 LYS 14 21.957 -0.278 18.594 0.0621 1.4870
+ATOM 249 HD2 LYS 14 21.949 1.094 17.487 0.0621 1.4870
+ATOM 250 HE3 LYS 14 23.992 0.461 16.499 0.1135 1.1000
+ATOM 251 HE2 LYS 14 23.828 -1.226 17.026 0.1135 1.1000
+ATOM 252 HZ1 LYS 14 25.376 0.010 18.436 0.3400 0.6000
+ATOM 253 HZ2 LYS 14 24.174 1.127 18.807 0.3400 0.6000
+ATOM 254 HZ3 LYS 14 24.024 -0.469 19.313 0.3400 0.6000
+ATOM 255 N GLN 15 17.964 -3.089 18.636 -0.4157 1.8240
+ATOM 256 CA GLN 15 16.731 -3.305 19.450 -0.0031 1.9080
+ATOM 257 C GLN 15 17.034 -4.206 20.641 0.5973 1.9080
+ATOM 258 O GLN 15 16.497 -4.015 21.729 -0.5679 1.6612
+ATOM 259 CB GLN 15 15.742 -3.992 18.508 -0.0036 1.9080
+ATOM 260 CG GLN 15 14.863 -2.943 17.822 -0.0645 1.9080
+ATOM 261 CD GLN 15 14.671 -3.315 16.350 0.6951 1.9080
+ATOM 262 H GLN 15 18.001 -3.420 17.715 0.2719 0.6000
+ATOM 263 HA GLN 15 16.329 -2.365 19.788 0.0850 1.3870
+ATOM 264 HB3 GLN 15 15.121 -4.664 19.075 0.0171 1.4870
+ATOM 265 HB2 GLN 15 16.288 -4.553 17.764 0.0171 1.4870
+ATOM 266 HG3 GLN 15 15.338 -1.976 17.886 0.0352 1.4870
+ATOM 267 HG2 GLN 15 13.901 -2.907 18.311 0.0352 1.4870
+ATOM 268 HE22 GLN 15 15.597 -3.903 14.693 0.4251 0.6000
+ATOM 269 OE1 GLN 15 13.554 -3.290 15.836 -0.6086 1.6612
+ATOM 270 NE2 GLN 15 15.708 -3.662 15.640 -0.9407 1.8240
+ATOM 271 HE21 GLN 15 16.600 -3.681 16.055 0.4251 0.6000
+ATOM 272 N ALA 16 17.884 -5.185 20.460 -0.4157 1.8240
+ATOM 273 CA ALA 16 18.215 -6.100 21.593 0.0337 1.9080
+ATOM 274 C ALA 16 18.828 -5.301 22.742 0.5973 1.9080
+ATOM 275 O ALA 16 18.649 -5.633 23.912 -0.5679 1.6612
+ATOM 276 CB ALA 16 19.223 -7.104 21.030 -0.1825 1.9080
+ATOM 277 H ALA 16 18.299 -5.317 19.582 0.2719 0.6000
+ATOM 278 HA ALA 16 17.327 -6.609 21.928 0.0823 1.3870
+ATOM 279 HB1 ALA 16 19.140 -7.132 19.953 0.0603 1.4870
+ATOM 280 HB2 ALA 16 19.016 -8.085 21.432 0.0603 1.4870
+ATOM 281 HB3 ALA 16 20.223 -6.806 21.307 0.0603 1.4870
+ATOM 282 N GLN 17 19.526 -4.241 22.429 -0.4157 1.8240
+ATOM 283 CA GLN 17 20.129 -3.401 23.505 -0.0031 1.9080
+ATOM 284 C GLN 17 19.011 -2.692 24.273 0.5973 1.9080
+ATOM 285 O GLN 17 18.925 -2.776 25.497 -0.5679 1.6612
+ATOM 286 CB GLN 17 21.017 -2.386 22.781 -0.0036 1.9080
+ATOM 287 CG GLN 17 22.477 -2.841 22.849 -0.0645 1.9080
+ATOM 288 CD GLN 17 22.807 -3.692 21.621 0.6951 1.9080
+ATOM 289 H GLN 17 19.637 -3.991 21.486 0.2719 0.6000
+ATOM 290 HA GLN 17 20.721 -4.008 24.172 0.0850 1.3870
+ATOM 291 HB3 GLN 17 20.921 -1.420 23.255 0.0171 1.4870
+ATOM 292 HB2 GLN 17 20.710 -2.312 21.748 0.0171 1.4870
+ATOM 293 HG3 GLN 17 22.630 -3.427 23.742 0.0352 1.4870
+ATOM 294 HG2 GLN 17 23.123 -1.975 22.871 0.0352 1.4870
+ATOM 295 HE22 GLN 17 22.481 -5.431 20.715 0.4251 0.6000
+ATOM 296 OE1 GLN 17 23.566 -3.269 20.752 -0.6086 1.6612
+ATOM 297 NE2 GLN 17 22.274 -4.877 21.502 -0.9407 1.8240
+ATOM 298 HE21 GLN 17 21.667 -5.215 22.198 0.4251 0.6000
+ATOM 299 N TRP 18 18.145 -2.007 23.569 -0.4157 1.8240
+ATOM 300 CA TRP 18 17.015 -1.302 24.242 -0.0275 1.9080
+ATOM 301 C TRP 18 16.042 -2.320 24.830 0.5973 1.9080
+ATOM 302 O TRP 18 15.678 -2.257 26.004 -0.5679 1.6612
+ATOM 303 CB TRP 18 16.327 -0.503 23.142 -0.0050 1.9080
+ATOM 304 CG TRP 18 15.211 0.302 23.732 -0.1415 1.9080
+ATOM 305 CD1 TRP 18 15.325 1.536 24.275 -0.1638 1.9080
+ATOM 306 CD2 TRP 18 13.815 -0.063 23.838 0.1243 1.9080
+ATOM 307 NE1 TRP 18 14.074 1.947 24.708 -0.3418 1.8240
+ATOM 308 CE2 TRP 18 13.111 0.989 24.460 0.1380 1.9080
+ATOM 309 CE3 TRP 18 13.102 -1.200 23.456 -0.2387 1.9080
+ATOM 310 CZ2 TRP 18 11.737 0.905 24.692 -0.2601 1.9080
+ATOM 311 CZ3 TRP 18 11.724 -1.284 23.689 -0.1972 1.9080
+ATOM 312 CH2 TRP 18 11.044 -0.235 24.306 -0.1134 1.9080
+ATOM 313 H TRP 18 18.230 -1.970 22.594 0.2719 0.6000
+ATOM 314 HA TRP 18 17.381 -0.639 25.003 0.1123 1.3870
+ATOM 315 HB3 TRP 18 15.928 -1.189 22.405 0.0339 1.4870
+ATOM 316 HB2 TRP 18 17.037 0.152 22.674 0.0339 1.4870
+ATOM 317 HD1 TRP 18 16.239 2.107 24.356 0.2062 1.4090
+ATOM 318 HE1 TRP 18 13.877 2.804 25.140 0.3412 0.6000
+ATOM 319 HE3 TRP 18 13.620 -2.015 22.977 0.1700 1.4590
+ATOM 320 HZ2 TRP 18 11.216 1.709 25.165 0.1572 1.4590
+ATOM 321 HZ3 TRP 18 11.188 -2.158 23.395 0.1447 1.4590
+ATOM 322 HH2 TRP 18 9.981 -0.309 24.482 0.1417 1.4590
+ATOM 323 N LYS 19 15.599 -3.244 24.019 -0.3479 1.8240
+ATOM 324 CA LYS 19 14.622 -4.264 24.509 -0.2400 1.9080
+ATOM 325 C LYS 19 15.221 -5.098 25.650 0.7341 1.9080
+ATOM 326 O LYS 19 14.494 -5.757 26.394 -0.5894 1.6612
+ATOM 327 CB LYS 19 14.329 -5.163 23.304 -0.0094 1.9080
+ATOM 328 CG LYS 19 13.511 -4.390 22.268 0.0187 1.9080
+ATOM 329 CD LYS 19 12.863 -5.373 21.290 -0.0479 1.9080
+ATOM 330 CE LYS 19 11.485 -4.851 20.876 -0.0143 1.9080
+ATOM 331 NZ LYS 19 10.652 -6.071 20.684 -0.3854 1.8240
+ATOM 332 H LYS 19 15.894 -3.249 23.077 0.2747 0.6000
+ATOM 333 HA LYS 19 13.717 -3.780 24.832 0.1426 1.3870
+ATOM 334 HB3 LYS 19 13.768 -6.026 23.629 0.0362 1.4870
+ATOM 335 HB2 LYS 19 15.259 -5.486 22.861 0.0362 1.4870
+ATOM 336 HG3 LYS 19 14.159 -3.720 21.724 0.0103 1.4870
+ATOM 337 HG2 LYS 19 12.742 -3.820 22.770 0.0103 1.4870
+ATOM 338 HD3 LYS 19 12.752 -6.336 21.767 0.0621 1.4870
+ATOM 339 HD2 LYS 19 13.488 -5.474 20.415 0.0621 1.4870
+ATOM 340 HE3 LYS 19 11.553 -4.300 19.951 0.1135 1.1000
+ATOM 341 HE2 LYS 19 11.070 -4.228 21.657 0.1135 1.1000
+ATOM 342 HZ1 LYS 19 9.700 -5.797 20.401 0.3400 0.6000
+ATOM 343 HZ2 LYS 19 11.071 -6.661 19.951 0.3400 0.6000
+ATOM 344 HZ3 LYS 19 10.608 -6.600 21.567 0.3400 0.6000
+ATOM 345 N ALA 20 16.523 -5.085 25.811 -0.4157 1.8240
+ATOM 346 CA ALA 20 17.147 -5.880 26.914 0.0337 1.9080
+ATOM 347 C ALA 20 16.842 -5.230 28.266 0.5973 1.9080
+ATOM 348 O ALA 20 16.556 -5.911 29.250 -0.5679 1.6612
+ATOM 349 CB ALA 20 18.651 -5.855 26.637 -0.1825 1.9080
+ATOM 350 H ALA 20 17.088 -4.554 25.212 0.2719 0.6000
+ATOM 351 HA ALA 20 16.785 -6.896 26.895 0.0823 1.3870
+ATOM 352 HB1 ALA 20 18.926 -4.894 26.229 0.0603 1.4870
+ATOM 353 HB2 ALA 20 18.900 -6.631 25.928 0.0603 1.4870
+ATOM 354 HB3 ALA 20 19.190 -6.023 27.558 0.0603 1.4870
+ATOM 355 N ALA 21 16.898 -3.924 28.331 -0.4157 1.8240
+ATOM 356 CA ALA 21 16.610 -3.219 29.616 0.0337 1.9080
+ATOM 357 C ALA 21 15.099 -3.060 29.803 0.5973 1.9080
+ATOM 358 O ALA 21 14.585 -3.137 30.918 -0.5679 1.6612
+ATOM 359 CB ALA 21 17.281 -1.852 29.478 -0.1825 1.9080
+ATOM 360 H ALA 21 17.127 -3.406 27.531 0.2719 0.6000
+ATOM 361 HA ALA 21 17.039 -3.758 30.446 0.0823 1.3870
+ATOM 362 HB1 ALA 21 16.865 -1.172 30.206 0.0603 1.4870
+ATOM 363 HB2 ALA 21 17.108 -1.465 28.484 0.0603 1.4870
+ATOM 364 HB3 ALA 21 18.343 -1.953 29.645 0.0603 1.4870
+ATOM 365 N ASN 22 14.381 -2.840 28.731 -0.3821 1.8240
+ATOM 366 CA ASN 22 12.901 -2.674 28.836 -0.2080 1.9080
+ATOM 367 C ASN 22 12.205 -4.030 28.680 0.8050 1.9080
+ATOM 368 O ASN 22 12.488 -4.524 27.545 -0.8147 1.6612
+ATOM 369 CB ASN 22 12.523 -1.742 27.684 -0.2299 1.9080
+ATOM 370 CG ASN 22 13.157 -0.369 27.910 0.7153 1.9080
+ATOM 371 OXT ASN 22 10.948 -3.874 28.771 -0.8147 1.6612
+ATOM 372 H ASN 22 14.817 -2.783 27.855 0.2681 0.6000
+ATOM 373 HA ASN 22 12.637 -2.221 29.779 0.1358 1.3870
+ATOM 374 HB3 ASN 22 11.448 -1.638 27.642 0.1023 1.4870
+ATOM 375 HB2 ASN 22 12.884 -2.158 26.753 0.1023 1.4870
+ATOM 376 OD1 ASN 22 12.585 0.482 28.588 -0.6010 1.6612
+ATOM 377 ND2 ASN 22 14.318 -0.103 27.375 -0.9084 1.8240
+ATOM 378 HD22 ASN 22 14.732 0.778 27.514 0.4150 0.6000
+ATOM 379 HD21 ASN 22 14.775 -0.785 26.832 0.4150 0.6000
+ATOM 380 O5' G 1 3.378 8.021 -2.772 -0.6223 1.7210
+ATOM 381 O3' G 1 4.623 4.743 -4.571 -0.5246 1.6837
+ATOM 382 C1' G 1 5.143 7.913 -6.294 0.0191 1.9080
+ATOM 383 C2' G 1 5.627 6.495 -5.967 0.0670 1.9080
+ATOM 384 C3' G 1 4.881 6.135 -4.666 0.2022 1.9080
+ATOM 385 C4' G 1 3.572 6.882 -4.940 0.1065 1.9080
+ATOM 386 C5' G 1 2.734 7.151 -3.678 0.0558 1.9080
+ATOM 387 O4' G 1 3.858 8.061 -5.697 -0.3548 1.6837
+ATOM 388 O2' G 1 5.290 5.614 -7.040 -0.6139 1.7210
+ATOM 389 N2 G 1 9.615 8.935 -8.880 -0.9672 1.8240
+ATOM 390 O6 G 1 9.452 12.112 -5.832 -0.5597 1.6612
+ATOM 391 C6 G 1 8.892 11.094 -6.212 0.4770 1.9080
+ATOM 392 C5 G 1 7.677 10.481 -5.745 0.1744 1.9080
+ATOM 393 N7 G 1 6.783 10.802 -4.710 -0.5709 1.8240
+ATOM 394 C8 G 1 5.895 9.847 -4.766 0.1374 1.9080
+ATOM 395 N9 G 1 6.069 8.971 -5.811 0.0492 1.8240
+ATOM 396 C4 G 1 7.234 9.375 -6.431 0.1222 1.9080
+ATOM 397 N3 G 1 7.806 8.821 -7.543 -0.6323 1.8240
+ATOM 398 C2 G 1 8.946 9.404 -7.877 0.7657 1.9080
+ATOM 399 N1 G 1 9.477 10.474 -7.289 -0.4787 1.8240
+ATOM 400 H1' G 1 5.049 8.022 -7.376 0.2006 1.2870
+ATOM 401 H2' G 1 6.699 6.473 -5.815 0.0972 1.3870
+ATOM 402 H3' G 1 5.383 6.561 -3.792 0.0615 1.3870
+ATOM 403 H4' G 1 2.975 6.239 -5.589 0.1174 1.3870
+ATOM 404 H5' G 1 1.784 7.584 -3.998 0.0679 1.3870
+ATOM 405 H5'' G 1 2.536 6.198 -3.182 0.0679 1.3870
+ATOM 406 H21 G 1 9.287 8.040 -9.177 0.4364 0.6000
+ATOM 407 H22 G 1 10.560 9.263 -9.015 0.4364 0.6000
+ATOM 408 H8 G 1 5.056 9.798 -4.088 0.1640 1.3590
+ATOM 409 H1 G 1 10.373 10.821 -7.588 0.3424 0.6000
+ATOM 410 H5T G 1 2.943 8.259 -1.941 0.4295 0.0000
+ATOM 411 H2'' G 1 5.878 6.076 -7.720 0.4186 0.0000
+ATOM 412 P G 2 5.692 3.769 -3.922 1.1662 2.1000
+ATOM 413 O1P G 2 5.291 2.410 -4.359 -0.7760 1.6612
+ATOM 414 O2P G 2 5.735 4.114 -2.495 -0.7760 1.6612
+ATOM 415 O5' G 2 7.026 4.219 -4.706 -0.4989 1.6837
+ATOM 416 O3' G 2 10.534 2.718 -6.059 -0.5246 1.6837
+ATOM 417 C1' G 2 9.837 5.992 -7.199 0.0191 1.9080
+ATOM 418 C2' G 2 10.832 4.844 -7.036 0.0670 1.9080
+ATOM 419 C3' G 2 10.024 4.021 -6.040 0.2022 1.9080
+ATOM 420 C4' G 2 8.638 4.086 -6.656 0.1065 1.9080
+ATOM 421 C5' G 2 7.515 3.452 -5.791 0.0558 1.9080
+ATOM 422 O4' G 2 8.512 5.445 -7.084 -0.3548 1.6837
+ATOM 423 O2' G 2 11.073 4.141 -8.259 -0.6139 1.7210
+ATOM 424 N2 G 2 14.376 8.586 -7.306 -0.9672 1.8240
+ATOM 425 O6 G 2 12.019 10.742 -4.256 -0.5597 1.6612
+ATOM 426 C6 G 2 12.038 9.743 -4.958 0.4770 1.9080
+ATOM 427 C5 G 2 11.040 8.722 -5.120 0.1744 1.9080
+ATOM 428 N7 G 2 9.844 8.439 -4.446 -0.5709 1.8240
+ATOM 429 C8 G 2 9.406 7.363 -5.040 0.1374 1.9080
+ATOM 430 N9 G 2 10.129 7.010 -6.155 0.0492 1.8240
+ATOM 431 C4 G 2 11.251 7.806 -6.120 0.1222 1.9080
+ATOM 432 N3 G 2 12.327 7.735 -6.961 -0.6323 1.8240
+ATOM 433 C2 G 2 13.253 8.629 -6.664 0.7657 1.9080
+ATOM 434 N1 G 2 13.142 9.605 -5.763 -0.4787 1.8240
+ATOM 435 H1' G 2 9.972 6.430 -8.184 0.2006 1.2870
+ATOM 436 H2' G 2 11.792 5.130 -6.602 0.0972 1.3870
+ATOM 437 H3' G 2 9.989 4.558 -5.089 0.0615 1.3870
+ATOM 438 H4' G 2 8.673 3.479 -7.561 0.1174 1.3870
+ATOM 439 H5' G 2 6.691 3.224 -6.468 0.0679 1.3870
+ATOM 440 H5'' G 2 7.882 2.500 -5.399 0.0679 1.3870
+ATOM 441 H21 G 2 14.491 7.752 -7.843 0.4364 0.6000
+ATOM 442 H22 G 2 15.121 9.206 -7.031 0.4364 0.6000
+ATOM 443 H8 G 2 8.511 6.856 -4.718 0.1640 1.3590
+ATOM 444 H1 G 2 13.894 10.254 -5.615 0.3424 0.6000
+ATOM 445 H2'' G 2 11.468 4.959 -8.721 0.4186 0.0000
+ATOM 446 P G 3 11.166 2.183 -4.737 1.1662 2.1000
+ATOM 447 O1P G 3 10.571 2.946 -3.617 -0.7760 1.6612
+ATOM 448 O2P G 3 11.009 0.712 -4.793 -0.7760 1.6612
+ATOM 449 O5' G 3 12.738 2.524 -4.800 -0.4989 1.6837
+ATOM 450 O3' G 3 16.055 1.281 -4.072 -0.5246 1.6837
+ATOM 451 C1' G 3 16.015 4.621 -5.340 0.0191 1.9080
+ATOM 452 C2' G 3 16.492 3.625 -4.284 0.0670 1.9080
+ATOM 453 C3' G 3 15.430 2.540 -4.333 0.2022 1.9080
+ATOM 454 C4' G 3 14.976 2.561 -5.782 0.1065 1.9080
+ATOM 455 C5' G 3 13.530 2.093 -5.910 0.0558 1.9080
+ATOM 456 O4' G 3 15.125 3.913 -6.218 -0.3548 1.6837
+ATOM 457 O2' G 3 17.786 3.104 -4.605 -0.6139 1.7210
+ATOM 458 N2 G 3 18.688 9.051 -4.185 -0.9672 1.8240
+ATOM 459 O6 G 3 14.396 9.855 -2.827 -0.5597 1.6612
+ATOM 460 C6 G 3 15.167 9.046 -3.340 0.4770 1.9080
+ATOM 461 C5 G 3 14.885 7.733 -3.805 0.1744 1.9080
+ATOM 462 N7 G 3 13.681 7.022 -3.805 -0.5709 1.8240
+ATOM 463 C8 G 3 14.036 5.904 -4.344 0.1374 1.9080
+ATOM 464 N9 G 3 15.333 5.767 -4.711 0.0492 1.8240
+ATOM 465 C4 G 3 15.902 6.970 -4.359 0.1222 1.9080
+ATOM 466 N3 G 3 17.199 7.315 -4.530 -0.6323 1.8240
+ATOM 467 C2 G 3 17.455 8.551 -4.090 0.7657 1.9080
+ATOM 468 N1 G 3 16.503 9.377 -3.527 -0.4787 1.8240
+ATOM 469 H1' G 3 16.871 4.981 -5.908 0.2006 1.2870
+ATOM 470 H2' G 3 16.496 4.099 -3.299 0.0972 1.3870
+ATOM 471 H3' G 3 14.608 2.743 -3.646 0.0615 1.3870
+ATOM 472 H4' G 3 15.623 1.917 -6.377 0.1174 1.3870
+ATOM 473 H5' G 3 13.104 2.499 -6.829 0.0679 1.3870
+ATOM 474 H5'' G 3 13.511 1.003 -5.958 0.0679 1.3870
+ATOM 475 H21 G 3 18.881 9.985 -3.852 0.4364 0.6000
+ATOM 476 H22 G 3 19.428 8.495 -4.589 0.4364 0.6000
+ATOM 477 H8 G 3 13.319 5.099 -4.499 0.1640 1.3590
+ATOM 478 H1 G 3 16.770 10.271 -3.228 0.3424 0.6000
+ATOM 479 H2'' G 3 18.245 4.007 -4.536 0.4186 0.0000
+ATOM 480 P C 4 16.086 0.679 -2.579 1.1662 2.1000
+ATOM 481 O1P C 4 14.843 1.089 -1.888 -0.7760 1.6612
+ATOM 482 O2P C 4 16.445 -0.754 -2.665 -0.7760 1.6612
+ATOM 483 O5' C 4 17.319 1.468 -1.909 -0.4989 1.6837
+ATOM 484 O3' C 4 20.611 1.357 0.019 -0.5246 1.6837
+ATOM 485 C1' C 4 19.478 4.586 -0.986 0.0066 1.9080
+ATOM 486 C2' C 4 19.986 3.667 0.128 0.0670 1.9080
+ATOM 487 C3' C 4 19.581 2.279 -0.346 0.2022 1.9080
+ATOM 488 C4' C 4 19.572 2.416 -1.857 0.1065 1.9080
+ATOM 489 C5' C 4 18.621 1.408 -2.495 0.0558 1.9080
+ATOM 490 O4' C 4 19.158 3.756 -2.113 -0.3548 1.6837
+ATOM 491 O2' C 4 21.406 3.771 0.282 -0.6139 1.7210
+ATOM 492 N4 C 4 15.148 7.541 0.726 -0.9530 1.8240
+ATOM 493 C4 C 4 16.187 6.816 0.309 0.8185 1.9080
+ATOM 494 N3 C 4 17.421 7.332 0.388 -0.7584 1.8240
+ATOM 495 C2 C 4 18.504 6.621 -0.029 0.7538 1.9080
+ATOM 496 O2 C 4 19.642 7.083 0.039 -0.6252 1.6612
+ATOM 497 N1 C 4 18.296 5.346 -0.539 -0.0484 1.8240
+ATOM 498 C6 C 4 17.048 4.808 -0.627 0.0053 1.9080
+ATOM 499 C5 C 4 15.970 5.503 -0.217 -0.5215 1.9080
+ATOM 500 H1' C 4 20.265 5.282 -1.266 0.2029 1.2870
+ATOM 501 H2' C 4 19.478 3.902 1.067 0.0972 1.3870
+ATOM 502 H3' C 4 18.606 1.984 0.042 0.0615 1.3870
+ATOM 503 H4' C 4 20.578 2.269 -2.245 0.1174 1.3870
+ATOM 504 H5' C 4 18.542 1.620 -3.562 0.0679 1.3870
+ATOM 505 H5'' C 4 19.026 0.404 -2.360 0.0679 1.3870
+ATOM 506 H41 C 4 15.296 8.468 1.097 0.4234 0.6000
+ATOM 507 H42 C 4 14.214 7.162 0.670 0.4234 0.6000
+ATOM 508 H6 C 4 16.924 3.806 -1.035 0.1958 1.4090
+ATOM 509 H5 C 4 14.968 5.080 -0.281 0.1928 1.4590
+ATOM 510 H2'' C 4 21.376 4.749 0.555 0.4186 0.0000
+ATOM 511 P C 5 20.782 0.889 1.549 1.1662 2.1000
+ATOM 512 O1P C 5 19.839 -0.223 1.802 -0.7760 1.6612
+ATOM 513 O2P C 5 22.226 0.708 1.820 -0.7760 1.6612
+ATOM 514 O5' C 5 20.273 2.178 2.369 -0.4989 1.6837
+ATOM 515 O3' C 5 22.745 4.106 5.716 -0.5246 1.6837
+ATOM 516 C1' C 5 20.705 6.013 3.488 0.0066 1.9080
+ATOM 517 C2' C 5 21.501 5.927 4.785 0.0670 1.9080
+ATOM 518 C3' C 5 21.517 4.435 5.061 0.2022 1.9080
+ATOM 519 C4' C 5 21.534 3.819 3.670 0.1065 1.9080
+ATOM 520 C5' C 5 20.812 2.475 3.660 0.0558 1.9080
+ATOM 521 O4' C 5 20.889 4.762 2.807 -0.3548 1.6837
+ATOM 522 O2' C 5 22.827 6.444 4.622 -0.6139 1.7210
+ATOM 523 N4 C 5 15.401 7.081 4.572 -0.9530 1.8240
+ATOM 524 C4 C 5 16.679 6.811 4.306 0.8185 1.9080
+ATOM 525 N3 C 5 17.615 7.729 4.577 -0.7584 1.8240
+ATOM 526 C2 C 5 18.929 7.487 4.318 0.7538 1.9080
+ATOM 527 O2 C 5 19.798 8.324 4.563 -0.6252 1.6612
+ATOM 528 N1 C 5 19.275 6.262 3.763 -0.0484 1.8240
+ATOM 529 C6 C 5 18.333 5.316 3.481 0.0053 1.9080
+ATOM 530 C5 C 5 17.031 5.547 3.735 -0.5215 1.9080
+ATOM 531 H1' C 5 21.100 6.822 2.874 0.2029 1.2870
+ATOM 532 H2' C 5 20.972 6.451 5.585 0.0972 1.3870
+ATOM 533 H3' C 5 20.646 4.118 5.635 0.0615 1.3870
+ATOM 534 H4' C 5 22.565 3.681 3.345 0.1174 1.3870
+ATOM 535 H5' C 5 21.517 1.691 3.940 0.0679 1.3870
+ATOM 536 H5'' C 5 20.000 2.502 4.387 0.0679 1.3870
+ATOM 537 H41 C 5 15.147 7.971 4.975 0.4234 0.6000
+ATOM 538 H42 C 5 14.687 6.396 4.370 0.4234 0.6000
+ATOM 539 H6 C 5 18.637 4.364 3.045 0.1958 1.4090
+ATOM 540 H5 C 5 16.271 4.798 3.514 0.1928 1.4590
+ATOM 541 H2'' C 5 22.510 7.385 4.411 0.4186 0.0000
+ATOM 542 P C 6 22.740 3.221 7.060 1.1662 2.1000
+ATOM 543 O1P C 6 21.543 2.351 7.039 -0.7760 1.6612
+ATOM 544 O2P C 6 24.084 2.623 7.226 -0.7760 1.6612
+ATOM 545 O5' C 6 22.537 4.330 8.208 -0.4989 1.6837
+ATOM 546 O3' C 6 22.988 6.038 11.499 -0.5246 1.6837
+ATOM 547 C1' C 6 20.974 7.809 9.138 0.0066 1.9080
+ATOM 548 C2' C 6 21.154 7.259 10.555 0.0670 1.9080
+ATOM 549 C3' C 6 22.126 6.106 10.360 0.2022 1.9080
+ATOM 550 C4' C 6 22.945 6.544 9.161 0.1065 1.9080
+ATOM 551 C5' C 6 23.524 5.342 8.422 0.0558 1.9080
+ATOM 552 O4' C 6 22.044 7.280 8.337 -0.3548 1.6837
+ATOM 553 O2' C 6 21.693 8.251 11.436 -0.6139 1.7210
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+ATOM 834 H8 G 14 9.737 10.384 10.396 0.1640 1.3590
+ATOM 835 H1 G 14 15.751 8.474 9.689 0.3424 0.6000
+ATOM 836 H2'' G 14 13.321 13.504 12.606 0.4186 0.0000
+ATOM 837 P G 15 11.635 16.271 8.956 1.1662 2.1000
+ATOM 838 O1P G 15 10.948 15.498 7.897 -0.7760 1.6612
+ATOM 839 O2P G 15 11.309 17.700 9.156 -0.7760 1.6612
+ATOM 840 O5' G 15 13.223 16.143 8.723 -0.4989 1.6837
+ATOM 841 O3' G 15 16.375 17.819 7.186 -0.5246 1.6837
+ATOM 842 C1' G 15 16.674 14.612 8.739 0.0191 1.9080
+ATOM 843 C2' G 15 16.993 15.538 7.568 0.0670 1.9080
+ATOM 844 C3' G 15 15.870 16.558 7.634 0.2022 1.9080
+ATOM 845 C4' G 15 15.579 16.656 9.122 0.1065 1.9080
+ATOM 846 C5' G 15 14.125 17.042 9.372 0.0558 1.9080
+ATOM 847 O4' G 15 15.875 15.366 9.664 -0.3548 1.6837
+ATOM 848 O2' G 15 18.274 16.159 7.725 -0.6139 1.7210
+ATOM 849 N2 G 15 19.238 10.779 6.129 -0.9672 1.8240
+ATOM 850 O6 G 15 14.903 9.349 6.393 -0.5597 1.6612
+ATOM 851 C6 G 15 15.699 10.243 6.675 0.4770 1.9080
+ATOM 852 C5 G 15 15.451 11.457 7.370 0.1744 1.9080
+ATOM 853 N7 G 15 14.260 11.954 7.909 -0.5709 1.8240
+ATOM 854 C8 G 15 14.647 13.080 8.409 0.1374 1.9080
+ATOM 855 N9 G 15 15.955 13.410 8.277 0.0492 1.8240
+ATOM 856 C4 G 15 16.494 12.344 7.591 0.1222 1.9080
+ATOM 857 N3 G 15 17.788 12.213 7.220 -0.6323 1.8240
+ATOM 858 C2 G 15 18.013 11.068 6.567 0.7657 1.9080
+ATOM 859 N1 G 15 17.033 10.131 6.305 -0.4787 1.8240
+ATOM 860 H1' G 15 17.602 14.311 9.225 0.2006 1.2870
+ATOM 861 H2' G 15 16.941 14.984 6.627 0.0972 1.3870
+ATOM 862 H3' G 15 14.995 16.238 7.068 0.0615 1.3870
+ATOM 863 H4' G 15 16.237 17.397 9.575 0.1174 1.3870
+ATOM 864 H5' G 15 13.932 17.025 10.446 0.0679 1.3870
+ATOM 865 H5'' G 15 13.955 18.051 8.995 0.0679 1.3870
+ATOM 866 H21 G 15 19.407 9.914 5.635 0.4364 0.6000
+ATOM 867 H22 G 15 19.997 11.425 6.290 0.4364 0.6000
+ATOM 868 H8 G 15 13.947 13.742 8.919 0.1640 1.3590
+ATOM 869 H1 G 15 17.278 9.315 5.820 0.3424 0.6000
+ATOM 870 H2'' G 15 18.783 15.281 7.688 0.4186 0.0000
+ATOM 871 P G 16 16.334 18.204 5.623 1.1662 2.1000
+ATOM 872 O1P G 16 14.998 17.851 5.093 -0.7760 1.6612
+ATOM 873 O2P G 16 16.846 19.585 5.472 -0.7760 1.6612
+ATOM 874 O5' G 16 17.413 17.194 4.985 -0.4989 1.6837
+ATOM 875 O3' G 16 19.655 17.775 2.248 -0.5246 1.6837
+ATOM 876 C1' G 16 19.772 14.402 3.418 0.0191 1.9080
+ATOM 877 C2' G 16 19.634 15.381 2.250 0.0670 1.9080
+ATOM 878 C3' G 16 19.098 16.639 2.914 0.2022 1.9080
+ATOM 879 C4' G 16 19.679 16.568 4.314 0.1065 1.9080
+ATOM 880 C5' G 16 18.799 17.315 5.312 0.0558 1.9080
+ATOM 881 O4' G 16 19.756 15.178 4.627 -0.3548 1.6837
+ATOM 882 O2' G 16 20.896 15.621 1.618 -0.6139 1.7210
+ATOM 883 N2 G 16 20.184 9.949 0.577 -0.9672 1.8240
+ATOM 884 O6 G 16 16.078 9.714 2.575 -0.5597 1.6612
+ATOM 885 C6 G 16 17.104 10.376 2.432 0.4770 1.9080
+ATOM 886 C5 G 16 17.428 11.635 3.007 0.1744 1.9080
+ATOM 887 N7 G 16 16.684 12.444 3.872 -0.5709 1.8240
+ATOM 888 C8 G 16 17.480 13.444 4.048 0.1374 1.9080
+ATOM 889 N9 G 16 18.676 13.416 3.409 0.0492 1.8240
+ATOM 890 C4 G 16 18.650 12.224 2.719 0.1222 1.9080
+ATOM 891 N3 G 16 19.635 11.747 1.924 -0.6323 1.8240
+ATOM 892 C2 G 16 19.322 10.563 1.388 0.7657 1.9080
+ATOM 893 N1 G 16 18.130 9.907 1.621 -0.4787 1.8240
+ATOM 894 H1' G 16 20.725 13.880 3.338 0.2006 1.2870
+ATOM 895 H2' G 16 18.905 15.000 1.530 0.0972 1.3870
+ATOM 896 H3' G 16 18.008 16.661 2.925 0.0615 1.3870
+ATOM 897 H4' G 16 20.680 16.995 4.317 0.1174 1.3870
+ATOM 898 H5' G 16 18.966 16.905 6.309 0.0679 1.3870
+ATOM 899 H5'' G 16 19.075 18.370 5.308 0.0679 1.3870
+ATOM 900 H21 G 16 19.947 9.055 0.172 0.4364 0.6000
+ATOM 901 H22 G 16 21.073 10.379 0.366 0.4364 0.6000
+ATOM 902 H8 G 16 17.202 14.282 4.687 0.1640 1.3590
+ATOM 903 H1 G 16 17.975 9.040 1.191 0.3424 0.6000
+ATOM 904 H2'' G 16 21.010 14.657 1.319 0.4186 0.0000
+ATOM 905 P C 17 18.881 18.457 1.012 1.1662 2.1000
+ATOM 906 O1P C 17 17.426 18.344 1.258 -0.7760 1.6612
+ATOM 907 O2P C 17 19.486 19.784 0.761 -0.7760 1.6612
+ATOM 908 O5' C 17 19.260 17.489 -0.217 -0.4989 1.6837
+ATOM 909 O3' C 17 20.648 16.952 -3.751 -0.5246 1.6837
+ATOM 910 C1' C 17 19.817 13.999 -1.965 0.0066 1.9080
+ATOM 911 C2' C 17 19.618 14.853 -3.223 0.0670 1.9080
+ATOM 912 C3' C 17 19.889 16.275 -2.746 0.2022 1.9080
+ATOM 913 C4' C 17 20.771 16.082 -1.528 0.1065 1.9080
+ATOM 914 C5' C 17 20.629 17.247 -0.553 0.0558 1.9080
+ATOM 915 O4' C 17 20.338 14.859 -0.943 -0.3548 1.6837
+ATOM 916 O2' C 17 20.530 14.471 -4.259 -0.6139 1.7210
+ATOM 917 N4 C 17 15.091 11.586 -0.463 -0.9530 1.8240
+ATOM 918 C4 C 17 16.230 12.180 -0.819 0.8185 1.9080
+ATOM 919 N3 C 17 17.046 11.569 -1.688 -0.7584 1.8240
+ATOM 920 C2 C 17 18.217 12.146 -2.072 0.7538 1.9080
+ATOM 921 O2 C 17 18.975 11.594 -2.869 -0.6252 1.6612
+ATOM 922 N1 C 17 18.545 13.386 -1.540 -0.0484 1.8240
+ATOM 923 C6 C 17 17.725 14.020 -0.655 0.0053 1.9080
+ATOM 924 C5 C 17 16.565 13.457 -0.269 -0.5215 1.9080
+ATOM 925 H1' C 17 20.540 13.214 -2.175 0.2029 1.2870
+ATOM 926 H2' C 17 18.585 14.768 -3.569 0.0972 1.3870
+ATOM 927 H3' C 17 18.967 16.804 -2.502 0.0615 1.3870
+ATOM 928 H4' C 17 21.810 15.986 -1.837 0.1174 1.3870
+ATOM 929 H5' C 17 21.183 17.019 0.358 0.0679 1.3870
+ATOM 930 H5'' C 17 21.047 18.145 -1.010 0.0679 1.3870
+ATOM 931 H41 C 17 14.850 10.684 -0.849 0.4234 0.6000
+ATOM 932 H42 C 17 14.469 12.038 0.191 0.4234 0.6000
+ATOM 933 H6 C 17 18.014 14.992 -0.257 0.1958 1.4090
+ATOM 934 H5 C 17 15.903 13.957 0.439 0.1928 1.4590
+ATOM 935 H2'' C 17 20.148 13.535 -4.348 0.4186 0.0000
+ATOM 936 P C 18 19.991 17.508 -5.122 1.1662 2.1000
+ATOM 937 O1P C 18 21.118 18.101 -5.882 -0.7760 1.6612
+ATOM 938 O2P C 18 18.844 18.355 -4.768 -0.7760 1.6612
+ATOM 939 O5' C 18 19.443 16.264 -6.002 -0.4989 1.6837
+ATOM 940 O3' C 18 18.923 14.896 -9.874 -0.5246 1.6837
+ATOM 941 C1' C 18 18.520 12.439 -7.171 0.0066 1.9080
+ATOM 942 C2' C 18 18.264 12.861 -8.628 0.0670 1.9080
+ATOM 943 C3' C 18 18.557 14.384 -8.597 0.2022 1.9080
+ATOM 944 C4' C 18 19.766 14.353 -7.643 0.1065 1.9080
+ATOM 945 C5' C 18 20.251 15.688 -7.020 0.0558 1.9080
+ATOM 946 O4' C 18 19.573 13.282 -6.716 -0.3548 1.6837
+ATOM 947 O2' C 18 19.153 12.119 -9.472 -0.6139 1.7210
+ATOM 948 N4 C 18 14.172 12.478 -3.853 -0.9530 1.8240
+ATOM 949 C4 C 18 15.212 12.494 -4.615 0.8185 1.9080
+ATOM 950 N3 C 18 15.334 11.487 -5.446 -0.7584 1.8240
+ATOM 951 C2 C 18 16.394 11.486 -6.283 0.7538 1.9080
+ATOM 952 O2 C 18 16.523 10.521 -7.028 -0.6252 1.6612
+ATOM 953 N1 C 18 17.303 12.548 -6.308 -0.0484 1.8240
+ATOM 954 C6 C 18 17.082 13.629 -5.495 0.0053 1.9080
+ATOM 955 C5 C 18 16.046 13.635 -4.628 -0.5215 1.9080
+ATOM 956 H1' C 18 18.887 11.410 -7.132 0.2029 1.2870
+ATOM 957 H2' C 18 17.246 12.639 -8.931 0.0972 1.3870
+ATOM 958 H3' C 18 17.739 14.936 -8.127 0.0615 1.3870
+ATOM 959 H4' C 18 20.608 14.035 -8.258 0.1174 1.3870
+ATOM 960 H5' C 18 21.245 15.492 -6.610 0.0679 1.3870
+ATOM 961 H5'' C 18 20.360 16.412 -7.830 0.0679 1.3870
+ATOM 962 H41 C 18 14.098 13.150 -3.118 0.4234 0.6000
+ATOM 963 H42 C 18 13.699 11.584 -3.808 0.4234 0.6000
+ATOM 964 H6 C 18 17.738 14.487 -5.548 0.1958 1.4090
+ATOM 965 H5 C 18 15.886 14.477 -3.975 0.1928 1.4590
+ATOM 966 H2'' C 18 18.754 11.219 -9.261 0.4186 0.0000
+ATOM 967 P C 19 17.824 15.354 -10.939 1.1662 2.1000
+ATOM 968 O1P C 19 18.530 15.616 -12.214 -0.7760 1.6612
+ATOM 969 O2P C 19 17.005 16.416 -10.335 -0.7760 1.6612
+ATOM 970 O5' C 19 16.866 14.093 -11.173 -0.4989 1.6837
+ATOM 971 O3' C 19 14.769 12.800 -14.090 -0.6541 1.7210
+ATOM 972 C1' C 19 14.501 10.911 -10.942 0.0066 1.9080
+ATOM 973 C2' C 19 13.866 11.356 -12.278 0.0670 1.9080
+ATOM 974 C3' C 19 14.784 12.526 -12.687 0.2022 1.9080
+ATOM 975 C4' C 19 16.134 11.988 -12.209 0.1065 1.9080
+ATOM 976 C5' C 19 17.224 13.068 -12.076 0.0558 1.9080
+ATOM 977 O4' C 19 15.887 11.240 -11.018 -0.3548 1.6837
+ATOM 978 O2' C 19 13.892 10.265 -13.207 -0.6139 1.7210
+ATOM 979 N4 C 19 12.143 12.789 -6.376 -0.9530 1.8240
+ATOM 980 C4 C 19 12.722 12.377 -7.452 0.8185 1.9080
+ATOM 981 N3 C 19 12.104 11.424 -8.109 -0.7584 1.8240
+ATOM 982 C2 C 19 12.677 10.971 -9.246 0.7538 1.9080
+ATOM 983 O2 C 19 12.109 10.068 -9.850 -0.6252 1.6612
+ATOM 984 N1 C 19 13.854 11.538 -9.745 -0.0484 1.8240
+ATOM 985 C6 C 19 14.393 12.621 -9.098 0.0053 1.9080
+ATOM 986 C5 C 19 13.856 13.067 -7.943 -0.5215 1.9080
+ATOM 987 H1' C 19 14.438 9.824 -10.841 0.2029 1.2870
+ATOM 988 H2' C 19 12.833 11.686 -12.160 0.0972 1.3870
+ATOM 989 H3' C 19 14.506 13.419 -12.125 0.0615 1.3870
+ATOM 990 H4' C 19 16.487 11.276 -12.955 0.1174 1.3870
+ATOM 991 H5' C 19 18.154 12.594 -11.762 0.0679 1.3870
+ATOM 992 H5'' C 19 17.377 13.494 -13.070 0.0679 1.3870
+ATOM 993 H41 C 19 12.672 13.342 -5.732 0.4234 0.6000
+ATOM 994 H42 C 19 11.358 12.238 -6.068 0.4234 0.6000
+ATOM 995 H6 C 19 15.243 13.139 -9.517 0.1958 1.4090
+ATOM 996 H5 C 19 14.285 13.910 -7.427 0.1928 1.4590
+ATOM 997 H3T C 19 13.899 13.148 -14.403 0.4376 0.0000
+ATOM 998 H2'' C 19 13.279 9.676 -12.660 0.4186 0.0000
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/model_outNpep.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/model_outNpep.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..8bb3957e582a4f12c3231ed76a914d7d7d5885f9
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/model_outNpep.pqr
@@ -0,0 +1,386 @@
+REMARK 1 PQR file generated by PDB2PQR (Version 1.1.2)
+REMARK 1
+REMARK 1 Forcefield Used: amber
+REMARK 1
+REMARK 5
+REMARK 6 Total charge on this protein: 4.0000 e
+REMARK 6
+ATOM 1 N MET 1 9.805 -1.280 1.817 0.1592 1.8240
+ATOM 2 CA MET 1 11.230 -1.648 2.111 0.0221 1.9080
+ATOM 3 C MET 1 12.197 -0.841 1.235 0.6123 1.9080
+ATOM 4 O MET 1 12.897 -1.391 0.383 -0.5713 1.6612
+ATOM 5 CB MET 1 11.339 -3.143 1.793 0.0865 1.9080
+ATOM 6 CG MET 1 10.489 -3.941 2.784 0.0334 1.9080
+ATOM 7 SD MET 1 11.262 -5.550 3.093 -0.2774 2.0000
+ATOM 8 CE MET 1 12.283 -5.043 4.498 -0.0341 1.9080
+ATOM 9 HA MET 1 11.450 -1.480 3.154 0.1116 1.1000
+ATOM 10 HB3 MET 1 12.370 -3.453 1.872 0.0125 1.4870
+ATOM 11 HB2 MET 1 10.985 -3.322 0.787 0.0125 1.4870
+ATOM 12 HG3 MET 1 9.502 -4.090 2.372 0.0292 1.3870
+ATOM 13 HG2 MET 1 10.413 -3.396 3.711 0.0292 1.3870
+ATOM 14 HE1 MET 1 11.674 -5.006 5.391 0.0597 1.3870
+ATOM 15 HE2 MET 1 13.086 -5.755 4.633 0.0597 1.3870
+ATOM 16 HE3 MET 1 12.699 -4.067 4.309 0.0597 1.3870
+ATOM 17 H2 MET 1 9.209 -1.833 2.392 0.1984 0.6000
+ATOM 18 H MET 1 9.678 -0.313 2.018 0.1984 0.6000
+ATOM 19 H3 MET 1 9.622 -1.460 0.855 0.1984 0.6000
+ATOM 20 N ASP 2 12.251 0.449 1.435 -0.5163 1.8240
+ATOM 21 CA ASP 2 13.177 1.297 0.625 0.0381 1.9080
+ATOM 22 C ASP 2 14.591 1.209 1.202 0.5366 1.9080
+ATOM 23 O ASP 2 15.573 1.068 0.478 -0.5819 1.6612
+ATOM 24 CB ASP 2 12.630 2.720 0.751 -0.0303 1.9080
+ATOM 25 CG ASP 2 11.638 2.989 -0.382 0.7994 1.9080
+ATOM 26 OD1 ASP 2 10.536 3.422 -0.087 -0.8014 1.6612
+ATOM 27 OD2 ASP 2 11.996 2.757 -1.525 -0.8014 1.6612
+ATOM 28 H ASP 2 11.688 0.859 2.125 0.2936 0.6000
+ATOM 29 HA ASP 2 13.186 0.946 -0.407 0.0880 1.3870
+ATOM 30 HB3 ASP 2 13.445 3.425 0.688 -0.0122 1.4870
+ATOM 31 HB2 ASP 2 12.131 2.830 1.703 -0.0122 1.4870
+ATOM 32 N ALA 3 14.705 1.291 2.505 -0.4157 1.8240
+ATOM 33 CA ALA 3 16.040 1.216 3.178 0.0337 1.9080
+ATOM 34 C ALA 3 15.858 1.410 4.681 0.5973 1.9080
+ATOM 35 O ALA 3 16.522 0.768 5.488 -0.5679 1.6612
+ATOM 36 CB ALA 3 16.861 2.372 2.612 -0.1825 1.9080
+ATOM 37 H ALA 3 13.905 1.408 3.049 0.2719 0.6000
+ATOM 38 HA ALA 3 16.522 0.274 2.968 0.0823 1.3870
+ATOM 39 HB1 ALA 3 17.399 2.039 1.737 0.0603 1.4870
+ATOM 40 HB2 ALA 3 17.562 2.000 3.000 0.0603 1.4870
+ATOM 41 HB3 ALA 3 16.196 3.178 2.343 0.0603 1.4870
+ATOM 42 N GLN 4 14.965 2.284 5.069 -0.4157 1.8240
+ATOM 43 CA GLN 4 14.726 2.521 6.524 -0.0031 1.9080
+ATOM 44 C GLN 4 14.107 1.276 7.161 0.5973 1.9080
+ATOM 45 O GLN 4 14.536 0.821 8.220 -0.5679 1.6612
+ATOM 46 CB GLN 4 13.745 3.690 6.592 -0.0036 1.9080
+ATOM 47 CG GLN 4 13.735 4.257 8.012 -0.0645 1.9080
+ATOM 48 CD GLN 4 12.358 4.847 8.318 0.6951 1.9080
+ATOM 49 H GLN 4 14.447 2.780 4.399 0.2719 0.6000
+ATOM 50 HA GLN 4 15.647 2.781 7.021 0.0850 1.3870
+ATOM 51 HB3 GLN 4 12.753 3.344 6.337 0.0171 1.4870
+ATOM 52 HB2 GLN 4 14.052 4.458 5.895 0.0171 1.4870
+ATOM 53 HG3 GLN 4 14.484 5.029 8.098 0.0352 1.4870
+ATOM 54 HG2 GLN 4 13.953 3.464 8.715 0.0352 1.4870
+ATOM 55 HE22 GLN 4 12.018 3.620 9.845 0.4251 0.6000
+ATOM 56 OE1 GLN 4 11.910 5.772 7.644 -0.6086 1.6612
+ATOM 57 NE2 GLN 4 11.657 4.360 9.305 -0.9407 1.8240
+ATOM 58 HE21 GLN 4 10.770 4.734 9.509 0.4251 0.6000
+ATOM 59 N THR 5 13.116 0.712 6.523 -0.4157 1.8240
+ATOM 60 CA THR 5 12.470 -0.514 7.066 -0.0389 1.9080
+ATOM 61 C THR 5 13.483 -1.655 6.961 0.5973 1.9080
+ATOM 62 O THR 5 13.671 -2.439 7.888 -0.5679 1.6612
+ATOM 63 CB THR 5 11.203 -0.703 6.185 0.3654 1.9080
+ATOM 64 OG1 THR 5 10.072 -0.230 6.901 -0.6761 1.7210
+ATOM 65 CG2 THR 5 10.971 -2.170 5.807 -0.2438 1.9080
+ATOM 66 H THR 5 12.815 1.081 5.669 0.2719 0.6000
+ATOM 67 HA THR 5 12.190 -0.363 8.097 0.1007 1.3870
+ATOM 68 HB THR 5 11.312 -0.122 5.280 0.0043 1.3870
+ATOM 69 HG21 THR 5 11.195 -2.799 6.654 0.0642 1.4870
+ATOM 70 HG22 THR 5 11.619 -2.427 4.983 0.0642 1.4870
+ATOM 71 HG23 THR 5 9.941 -2.307 5.514 0.0642 1.4870
+ATOM 72 HG1 THR 5 9.460 0.293 6.295 0.4102 0.0000
+ATOM 73 N ARG 6 14.144 -1.735 5.842 -0.3479 1.8240
+ATOM 74 CA ARG 6 15.167 -2.797 5.649 -0.2637 1.9080
+ATOM 75 C ARG 6 16.303 -2.610 6.648 0.7341 1.9080
+ATOM 76 O ARG 6 16.793 -3.566 7.245 -0.5894 1.6612
+ATOM 77 CB ARG 6 15.663 -2.615 4.215 -0.0007 1.9080
+ATOM 78 CG ARG 6 14.993 -3.644 3.298 0.0390 1.9080
+ATOM 79 CD ARG 6 16.008 -4.141 2.267 0.0486 1.9080
+ATOM 80 NE ARG 6 16.363 -2.930 1.471 -0.5295 1.8240
+ATOM 81 CZ ARG 6 17.543 -2.795 0.898 0.8076 1.9080
+ATOM 82 NH1 ARG 6 18.460 -3.733 0.970 -0.8627 1.8240
+ATOM 83 NH2 ARG 6 17.802 -1.705 0.231 -0.8627 1.8240
+ATOM 84 H ARG 6 13.973 -1.081 5.131 0.2747 0.6000
+ATOM 85 HA ARG 6 14.723 -3.765 5.773 0.1560 1.3870
+ATOM 86 HB3 ARG 6 16.730 -2.743 4.188 0.0327 1.4870
+ATOM 87 HB2 ARG 6 15.413 -1.618 3.875 0.0327 1.4870
+ATOM 88 HG3 ARG 6 14.160 -3.185 2.788 0.0285 1.4870
+ATOM 89 HG2 ARG 6 14.641 -4.478 3.888 0.0285 1.4870
+ATOM 90 HD3 ARG 6 15.563 -4.884 1.628 0.0687 1.3870
+ATOM 91 HD2 ARG 6 16.877 -4.538 2.768 0.0687 1.3870
+ATOM 92 HE ARG 6 15.667 -2.178 1.366 0.3456 0.6000
+ATOM 93 HH11 ARG 6 18.283 -4.580 1.465 0.4478 0.6000
+ATOM 94 HH12 ARG 6 19.345 -3.595 0.526 0.4478 0.6000
+ATOM 95 HH21 ARG 6 17.110 -0.986 0.161 0.4478 0.6000
+ATOM 96 HH22 ARG 6 18.691 -1.587 -0.210 0.4478 0.6000
+ATOM 97 N ARG 7 16.711 -1.387 6.858 -0.3479 1.8240
+ATOM 98 CA ARG 7 17.799 -1.110 7.843 -0.2637 1.9080
+ATOM 99 C ARG 7 17.356 -1.638 9.222 0.7341 1.9080
+ATOM 100 O ARG 7 18.177 -2.007 10.054 -0.5894 1.6612
+ATOM 101 CB ARG 7 17.970 0.426 7.795 -0.0007 1.9080
+ATOM 102 CG ARG 7 18.638 0.989 9.065 0.0390 1.9080
+ATOM 103 CD ARG 7 18.277 2.473 9.199 0.0486 1.9080
+ATOM 104 NE ARG 7 17.839 2.654 10.616 -0.5295 1.8240
+ATOM 105 CZ ARG 7 16.720 2.123 11.071 0.8076 1.9080
+ATOM 106 NH1 ARG 7 15.957 1.357 10.321 -0.8627 1.8240
+ATOM 107 NH2 ARG 7 16.364 2.362 12.302 -0.8627 1.8240
+ATOM 108 H ARG 7 16.282 -0.646 6.380 0.2747 0.6000
+ATOM 109 HA ARG 7 18.714 -1.591 7.531 0.1560 1.3870
+ATOM 110 HB3 ARG 7 17.001 0.883 7.669 0.0327 1.4870
+ATOM 111 HB2 ARG 7 18.583 0.678 6.943 0.0327 1.4870
+ATOM 112 HG3 ARG 7 19.709 0.889 8.984 0.0285 1.4870
+ATOM 113 HG2 ARG 7 18.290 0.458 9.936 0.0285 1.4870
+ATOM 114 HD3 ARG 7 17.470 2.730 8.529 0.0687 1.3870
+ATOM 115 HD2 ARG 7 19.144 3.086 8.994 0.0687 1.3870
+ATOM 116 HE ARG 7 18.427 3.208 11.255 0.3456 0.6000
+ATOM 117 HH11 ARG 7 16.203 1.159 9.377 0.4478 0.6000
+ATOM 118 HH12 ARG 7 15.125 0.962 10.703 0.4478 0.6000
+ATOM 119 HH21 ARG 7 16.936 2.940 12.884 0.4478 0.6000
+ATOM 120 HH22 ARG 7 15.520 1.970 12.663 0.4478 0.6000
+ATOM 121 N ARG 8 16.063 -1.701 9.464 -0.3479 1.8240
+ATOM 122 CA ARG 8 15.555 -2.226 10.777 -0.2637 1.9080
+ATOM 123 C ARG 8 16.189 -3.582 11.084 0.7341 1.9080
+ATOM 124 O ARG 8 16.501 -3.895 12.233 -0.5894 1.6612
+ATOM 125 CB ARG 8 14.046 -2.383 10.599 -0.0007 1.9080
+ATOM 126 CG ARG 8 13.366 -2.378 11.973 0.0390 1.9080
+ATOM 127 CD ARG 8 13.404 -0.966 12.567 0.0486 1.9080
+ATOM 128 NE ARG 8 12.716 -0.104 11.559 -0.5295 1.8240
+ATOM 129 CZ ARG 8 11.406 -0.137 11.405 0.8076 1.9080
+ATOM 130 NH1 ARG 8 10.648 -0.919 12.139 -0.8627 1.8240
+ATOM 131 NH2 ARG 8 10.851 0.621 10.499 -0.8627 1.8240
+ATOM 132 H ARG 8 15.427 -1.412 8.780 0.2747 0.6000
+ATOM 133 HA ARG 8 15.765 -1.525 11.568 0.1560 1.3870
+ATOM 134 HB3 ARG 8 13.838 -3.317 10.101 0.0327 1.4870
+ATOM 135 HB2 ARG 8 13.667 -1.565 10.004 0.0327 1.4870
+ATOM 136 HG3 ARG 8 13.886 -3.057 12.633 0.0285 1.4870
+ATOM 137 HG2 ARG 8 12.339 -2.696 11.866 0.0285 1.4870
+ATOM 138 HD3 ARG 8 14.423 -0.638 12.696 0.0687 1.3870
+ATOM 139 HD2 ARG 8 12.877 -0.941 13.512 0.0687 1.3870
+ATOM 140 HE ARG 8 13.277 0.530 10.972 0.3456 0.6000
+ATOM 141 HH11 ARG 8 11.053 -1.510 12.835 0.4478 0.6000
+ATOM 142 HH12 ARG 8 9.658 -0.923 12.000 0.4478 0.6000
+ATOM 143 HH21 ARG 8 11.417 1.218 9.931 0.4478 0.6000
+ATOM 144 HH22 ARG 8 9.859 0.604 10.373 0.4478 0.6000
+ATOM 145 N GLU 9 16.414 -4.378 10.068 -0.5163 1.8240
+ATOM 146 CA GLU 9 17.064 -5.702 10.294 0.0397 1.9080
+ATOM 147 C GLU 9 18.496 -5.442 10.735 0.5366 1.9080
+ATOM 148 O GLU 9 19.030 -6.124 11.609 -0.5819 1.6612
+ATOM 149 CB GLU 9 17.025 -6.421 8.944 0.0560 1.9080
+ATOM 150 CG GLU 9 15.591 -6.858 8.638 0.0136 1.9080
+ATOM 151 CD GLU 9 15.613 -8.180 7.868 0.8054 1.9080
+ATOM 152 OE1 GLU 9 15.647 -9.217 8.510 -0.8188 1.6612
+ATOM 153 OE2 GLU 9 15.596 -8.133 6.649 -0.8188 1.6612
+ATOM 154 H GLU 9 16.175 -4.092 9.160 0.2936 0.6000
+ATOM 155 HA GLU 9 16.535 -6.267 11.046 0.1105 1.3870
+ATOM 156 HB3 GLU 9 17.665 -7.290 8.981 -0.0173 1.4870
+ATOM 157 HB2 GLU 9 17.372 -5.752 8.169 -0.0173 1.4870
+ATOM 158 HG3 GLU 9 15.104 -6.103 8.040 -0.0425 1.4870
+ATOM 159 HG2 GLU 9 15.051 -6.989 9.565 -0.0425 1.4870
+ATOM 160 N ARG 10 19.106 -4.423 10.186 -0.3479 1.8240
+ATOM 161 CA ARG 10 20.479 -4.066 10.620 -0.2637 1.9080
+ATOM 162 C ARG 10 20.391 -3.541 12.059 0.7341 1.9080
+ATOM 163 O ARG 10 21.321 -3.689 12.851 -0.5894 1.6612
+ATOM 164 CB ARG 10 20.955 -2.987 9.644 -0.0007 1.9080
+ATOM 165 CG ARG 10 21.866 -3.625 8.592 0.0390 1.9080
+ATOM 166 CD ARG 10 21.774 -2.839 7.277 0.0486 1.9080
+ATOM 167 NE ARG 10 23.194 -2.631 6.854 -0.5295 1.8240
+ATOM 168 CZ ARG 10 24.000 -1.829 7.525 0.8076 1.9080
+ATOM 169 NH1 ARG 10 23.581 -1.155 8.573 -0.8627 1.8240
+ATOM 170 NH2 ARG 10 25.239 -1.702 7.138 -0.8627 1.8240
+ATOM 171 H ARG 10 18.637 -3.865 9.528 0.2747 0.6000
+ATOM 172 HA ARG 10 21.125 -4.930 10.573 0.1560 1.3870
+ATOM 173 HB3 ARG 10 21.501 -2.231 10.183 0.0327 1.4870
+ATOM 174 HB2 ARG 10 20.103 -2.541 9.154 0.0327 1.4870
+ATOM 175 HG3 ARG 10 21.556 -4.645 8.420 0.0285 1.4870
+ATOM 176 HG2 ARG 10 22.886 -3.615 8.948 0.0285 1.4870
+ATOM 177 HD3 ARG 10 21.294 -1.886 7.438 0.0687 1.3870
+ATOM 178 HD2 ARG 10 21.237 -3.413 6.533 0.0687 1.3870
+ATOM 179 HE ARG 10 23.550 -3.124 6.022 0.3456 0.6000
+ATOM 180 HH11 ARG 10 22.634 -1.238 8.883 0.4478 0.6000
+ATOM 181 HH12 ARG 10 24.213 -0.557 9.064 0.4478 0.6000
+ATOM 182 HH21 ARG 10 25.569 -2.209 6.342 0.4478 0.6000
+ATOM 183 HH22 ARG 10 25.860 -1.098 7.639 0.4478 0.6000
+ATOM 184 N ARG 11 19.263 -2.959 12.419 -0.3479 1.8240
+ATOM 185 CA ARG 11 19.075 -2.462 13.798 -0.2637 1.9080
+ATOM 186 C ARG 11 18.590 -3.591 14.702 0.7341 1.9080
+ATOM 187 O ARG 11 18.414 -3.389 15.901 -0.5894 1.6612
+ATOM 188 CB ARG 11 17.982 -1.396 13.707 -0.0007 1.9080
+ATOM 189 CG ARG 11 18.383 -0.278 12.746 0.0390 1.9080
+ATOM 190 CD ARG 11 19.689 0.380 13.206 0.0486 1.9080
+ATOM 191 NE ARG 11 20.578 0.355 12.001 -0.5295 1.8240
+ATOM 192 CZ ARG 11 21.758 0.945 12.005 0.8076 1.9080
+ATOM 193 NH1 ARG 11 22.208 1.576 13.066 -0.8627 1.8240
+ATOM 194 NH2 ARG 11 22.495 0.902 10.930 -0.8627 1.8240
+ATOM 195 H ARG 11 18.530 -2.872 11.787 0.2747 0.6000
+ATOM 196 HA ARG 11 19.985 -2.039 14.180 0.1560 1.3870
+ATOM 197 HB3 ARG 11 17.817 -0.984 14.681 0.0327 1.4870
+ATOM 198 HB2 ARG 11 17.069 -1.855 13.354 0.0327 1.4870
+ATOM 199 HG3 ARG 11 17.602 0.463 12.725 0.0285 1.4870
+ATOM 200 HG2 ARG 11 18.510 -0.686 11.760 0.0285 1.4870
+ATOM 201 HD3 ARG 11 20.137 -0.184 14.011 0.0687 1.3870
+ATOM 202 HD2 ARG 11 19.504 1.397 13.518 0.0687 1.3870
+ATOM 203 HE ARG 11 20.261 -0.133 11.151 0.3456 0.6000
+ATOM 204 HH11 ARG 11 21.660 1.622 13.899 0.4478 0.6000
+ATOM 205 HH12 ARG 11 23.107 2.014 13.038 0.4478 0.6000
+ATOM 206 HH21 ARG 11 22.164 0.425 10.115 0.4478 0.6000
+ATOM 207 HH22 ARG 11 23.391 1.345 10.920 0.4478 0.6000
+ATOM 208 N ALA 12 18.361 -4.780 14.173 -0.4157 1.8240
+ATOM 209 CA ALA 12 17.893 -5.911 15.043 0.0337 1.9080
+ATOM 210 C ALA 12 18.836 -6.028 16.239 0.5973 1.9080
+ATOM 211 O ALA 12 18.428 -6.293 17.368 -0.5679 1.6612
+ATOM 212 CB ALA 12 17.979 -7.154 14.160 -0.1825 1.9080
+ATOM 213 H ALA 12 18.500 -4.929 13.216 0.2719 0.6000
+ATOM 214 HA ALA 12 16.878 -5.749 15.369 0.0823 1.3870
+ATOM 215 HB1 ALA 12 19.004 -7.490 14.112 0.0603 1.4870
+ATOM 216 HB2 ALA 12 17.633 -6.909 13.166 0.0603 1.4870
+ATOM 217 HB3 ALA 12 17.362 -7.936 14.576 0.0603 1.4870
+ATOM 218 N GLU 13 20.093 -5.782 15.992 -0.5163 1.8240
+ATOM 219 CA GLU 13 21.098 -5.815 17.080 0.0397 1.9080
+ATOM 220 C GLU 13 20.875 -4.611 18.003 0.5366 1.9080
+ATOM 221 O GLU 13 21.068 -4.687 19.215 -0.5819 1.6612
+ATOM 222 CB GLU 13 22.467 -5.714 16.391 0.0560 1.9080
+ATOM 223 CG GLU 13 22.634 -6.845 15.366 0.0136 1.9080
+ATOM 224 CD GLU 13 23.536 -7.939 15.943 0.8054 1.9080
+ATOM 225 OE1 GLU 13 23.007 -8.948 16.379 -0.8188 1.6612
+ATOM 226 OE2 GLU 13 24.741 -7.749 15.937 -0.8188 1.6612
+ATOM 227 H GLU 13 20.368 -5.548 15.085 0.2936 0.6000
+ATOM 228 HA GLU 13 21.018 -6.732 17.623 0.1105 1.3870
+ATOM 229 HB3 GLU 13 23.247 -5.785 17.135 -0.0173 1.4870
+ATOM 230 HB2 GLU 13 22.542 -4.761 15.887 -0.0173 1.4870
+ATOM 231 HG3 GLU 13 23.083 -6.449 14.466 -0.0425 1.4870
+ATOM 232 HG2 GLU 13 21.667 -7.265 15.130 -0.0425 1.4870
+ATOM 233 N LYS 14 20.470 -3.498 17.438 -0.3479 1.8240
+ATOM 234 CA LYS 14 20.228 -2.272 18.258 -0.2400 1.9080
+ATOM 235 C LYS 14 18.994 -2.459 19.149 0.7341 1.9080
+ATOM 236 O LYS 14 18.975 -2.033 20.303 -0.5894 1.6612
+ATOM 237 CB LYS 14 19.995 -1.140 17.253 -0.0094 1.9080
+ATOM 238 CG LYS 14 21.325 -0.758 16.599 0.0187 1.9080
+ATOM 239 CD LYS 14 22.175 0.043 17.587 -0.0479 1.9080
+ATOM 240 CE LYS 14 23.658 -0.191 17.291 -0.0143 1.9080
+ATOM 241 NZ LYS 14 24.362 0.145 18.559 -0.3854 1.8240
+ATOM 242 H LYS 14 20.328 -3.472 16.470 0.2747 0.6000
+ATOM 243 HA LYS 14 21.093 -2.048 18.853 0.1426 1.3870
+ATOM 244 HB3 LYS 14 19.589 -0.281 17.768 0.0362 1.4870
+ATOM 245 HB2 LYS 14 19.301 -1.467 16.493 0.0362 1.4870
+ATOM 246 HG3 LYS 14 21.136 -0.157 15.723 0.0103 1.4870
+ATOM 247 HG2 LYS 14 21.855 -1.655 16.312 0.0103 1.4870
+ATOM 248 HD3 LYS 14 21.957 -0.278 18.594 0.0621 1.4870
+ATOM 249 HD2 LYS 14 21.949 1.094 17.487 0.0621 1.4870
+ATOM 250 HE3 LYS 14 23.992 0.461 16.499 0.1135 1.1000
+ATOM 251 HE2 LYS 14 23.828 -1.226 17.026 0.1135 1.1000
+ATOM 252 HZ1 LYS 14 25.376 0.010 18.436 0.3400 0.6000
+ATOM 253 HZ2 LYS 14 24.174 1.127 18.807 0.3400 0.6000
+ATOM 254 HZ3 LYS 14 24.024 -0.469 19.313 0.3400 0.6000
+ATOM 255 N GLN 15 17.964 -3.089 18.636 -0.4157 1.8240
+ATOM 256 CA GLN 15 16.731 -3.305 19.450 -0.0031 1.9080
+ATOM 257 C GLN 15 17.034 -4.206 20.641 0.5973 1.9080
+ATOM 258 O GLN 15 16.497 -4.015 21.729 -0.5679 1.6612
+ATOM 259 CB GLN 15 15.742 -3.992 18.508 -0.0036 1.9080
+ATOM 260 CG GLN 15 14.863 -2.943 17.822 -0.0645 1.9080
+ATOM 261 CD GLN 15 14.671 -3.315 16.350 0.6951 1.9080
+ATOM 262 H GLN 15 18.001 -3.420 17.715 0.2719 0.6000
+ATOM 263 HA GLN 15 16.329 -2.365 19.788 0.0850 1.3870
+ATOM 264 HB3 GLN 15 15.121 -4.664 19.075 0.0171 1.4870
+ATOM 265 HB2 GLN 15 16.288 -4.553 17.764 0.0171 1.4870
+ATOM 266 HG3 GLN 15 15.338 -1.976 17.886 0.0352 1.4870
+ATOM 267 HG2 GLN 15 13.901 -2.907 18.311 0.0352 1.4870
+ATOM 268 HE22 GLN 15 15.597 -3.903 14.693 0.4251 0.6000
+ATOM 269 OE1 GLN 15 13.554 -3.290 15.836 -0.6086 1.6612
+ATOM 270 NE2 GLN 15 15.708 -3.662 15.640 -0.9407 1.8240
+ATOM 271 HE21 GLN 15 16.600 -3.681 16.055 0.4251 0.6000
+ATOM 272 N ALA 16 17.884 -5.185 20.460 -0.4157 1.8240
+ATOM 273 CA ALA 16 18.215 -6.100 21.593 0.0337 1.9080
+ATOM 274 C ALA 16 18.828 -5.301 22.742 0.5973 1.9080
+ATOM 275 O ALA 16 18.649 -5.633 23.912 -0.5679 1.6612
+ATOM 276 CB ALA 16 19.223 -7.104 21.030 -0.1825 1.9080
+ATOM 277 H ALA 16 18.299 -5.317 19.582 0.2719 0.6000
+ATOM 278 HA ALA 16 17.327 -6.609 21.928 0.0823 1.3870
+ATOM 279 HB1 ALA 16 19.140 -7.132 19.953 0.0603 1.4870
+ATOM 280 HB2 ALA 16 19.016 -8.085 21.432 0.0603 1.4870
+ATOM 281 HB3 ALA 16 20.223 -6.806 21.307 0.0603 1.4870
+ATOM 282 N GLN 17 19.526 -4.241 22.429 -0.4157 1.8240
+ATOM 283 CA GLN 17 20.129 -3.401 23.505 -0.0031 1.9080
+ATOM 284 C GLN 17 19.011 -2.692 24.273 0.5973 1.9080
+ATOM 285 O GLN 17 18.925 -2.776 25.497 -0.5679 1.6612
+ATOM 286 CB GLN 17 21.017 -2.386 22.781 -0.0036 1.9080
+ATOM 287 CG GLN 17 22.477 -2.841 22.849 -0.0645 1.9080
+ATOM 288 CD GLN 17 22.807 -3.692 21.621 0.6951 1.9080
+ATOM 289 H GLN 17 19.637 -3.991 21.486 0.2719 0.6000
+ATOM 290 HA GLN 17 20.721 -4.008 24.172 0.0850 1.3870
+ATOM 291 HB3 GLN 17 20.921 -1.420 23.255 0.0171 1.4870
+ATOM 292 HB2 GLN 17 20.710 -2.312 21.748 0.0171 1.4870
+ATOM 293 HG3 GLN 17 22.630 -3.427 23.742 0.0352 1.4870
+ATOM 294 HG2 GLN 17 23.123 -1.975 22.871 0.0352 1.4870
+ATOM 295 HE22 GLN 17 22.481 -5.431 20.715 0.4251 0.6000
+ATOM 296 OE1 GLN 17 23.566 -3.269 20.752 -0.6086 1.6612
+ATOM 297 NE2 GLN 17 22.274 -4.877 21.502 -0.9407 1.8240
+ATOM 298 HE21 GLN 17 21.667 -5.215 22.198 0.4251 0.6000
+ATOM 299 N TRP 18 18.145 -2.007 23.569 -0.4157 1.8240
+ATOM 300 CA TRP 18 17.015 -1.302 24.242 -0.0275 1.9080
+ATOM 301 C TRP 18 16.042 -2.320 24.830 0.5973 1.9080
+ATOM 302 O TRP 18 15.678 -2.257 26.004 -0.5679 1.6612
+ATOM 303 CB TRP 18 16.327 -0.503 23.142 -0.0050 1.9080
+ATOM 304 CG TRP 18 15.211 0.302 23.732 -0.1415 1.9080
+ATOM 305 CD1 TRP 18 15.325 1.536 24.275 -0.1638 1.9080
+ATOM 306 CD2 TRP 18 13.815 -0.063 23.838 0.1243 1.9080
+ATOM 307 NE1 TRP 18 14.074 1.947 24.708 -0.3418 1.8240
+ATOM 308 CE2 TRP 18 13.111 0.989 24.460 0.1380 1.9080
+ATOM 309 CE3 TRP 18 13.102 -1.200 23.456 -0.2387 1.9080
+ATOM 310 CZ2 TRP 18 11.737 0.905 24.692 -0.2601 1.9080
+ATOM 311 CZ3 TRP 18 11.724 -1.284 23.689 -0.1972 1.9080
+ATOM 312 CH2 TRP 18 11.044 -0.235 24.306 -0.1134 1.9080
+ATOM 313 H TRP 18 18.230 -1.970 22.594 0.2719 0.6000
+ATOM 314 HA TRP 18 17.381 -0.639 25.003 0.1123 1.3870
+ATOM 315 HB3 TRP 18 15.928 -1.189 22.405 0.0339 1.4870
+ATOM 316 HB2 TRP 18 17.037 0.152 22.674 0.0339 1.4870
+ATOM 317 HD1 TRP 18 16.239 2.107 24.356 0.2062 1.4090
+ATOM 318 HE1 TRP 18 13.877 2.804 25.140 0.3412 0.6000
+ATOM 319 HE3 TRP 18 13.620 -2.015 22.977 0.1700 1.4590
+ATOM 320 HZ2 TRP 18 11.216 1.709 25.165 0.1572 1.4590
+ATOM 321 HZ3 TRP 18 11.188 -2.158 23.395 0.1447 1.4590
+ATOM 322 HH2 TRP 18 9.981 -0.309 24.482 0.1417 1.4590
+ATOM 323 N LYS 19 15.599 -3.244 24.019 -0.3479 1.8240
+ATOM 324 CA LYS 19 14.622 -4.264 24.509 -0.2400 1.9080
+ATOM 325 C LYS 19 15.221 -5.098 25.650 0.7341 1.9080
+ATOM 326 O LYS 19 14.494 -5.757 26.394 -0.5894 1.6612
+ATOM 327 CB LYS 19 14.329 -5.163 23.304 -0.0094 1.9080
+ATOM 328 CG LYS 19 13.511 -4.390 22.268 0.0187 1.9080
+ATOM 329 CD LYS 19 12.863 -5.373 21.290 -0.0479 1.9080
+ATOM 330 CE LYS 19 11.485 -4.851 20.876 -0.0143 1.9080
+ATOM 331 NZ LYS 19 10.652 -6.071 20.684 -0.3854 1.8240
+ATOM 332 H LYS 19 15.894 -3.249 23.077 0.2747 0.6000
+ATOM 333 HA LYS 19 13.717 -3.780 24.832 0.1426 1.3870
+ATOM 334 HB3 LYS 19 13.768 -6.026 23.629 0.0362 1.4870
+ATOM 335 HB2 LYS 19 15.259 -5.486 22.861 0.0362 1.4870
+ATOM 336 HG3 LYS 19 14.159 -3.720 21.724 0.0103 1.4870
+ATOM 337 HG2 LYS 19 12.742 -3.820 22.770 0.0103 1.4870
+ATOM 338 HD3 LYS 19 12.752 -6.336 21.767 0.0621 1.4870
+ATOM 339 HD2 LYS 19 13.488 -5.474 20.415 0.0621 1.4870
+ATOM 340 HE3 LYS 19 11.553 -4.300 19.951 0.1135 1.1000
+ATOM 341 HE2 LYS 19 11.070 -4.228 21.657 0.1135 1.1000
+ATOM 342 HZ1 LYS 19 9.700 -5.797 20.401 0.3400 0.6000
+ATOM 343 HZ2 LYS 19 11.071 -6.661 19.951 0.3400 0.6000
+ATOM 344 HZ3 LYS 19 10.608 -6.600 21.567 0.3400 0.6000
+ATOM 345 N ALA 20 16.523 -5.085 25.811 -0.4157 1.8240
+ATOM 346 CA ALA 20 17.147 -5.880 26.914 0.0337 1.9080
+ATOM 347 C ALA 20 16.842 -5.230 28.266 0.5973 1.9080
+ATOM 348 O ALA 20 16.556 -5.911 29.250 -0.5679 1.6612
+ATOM 349 CB ALA 20 18.651 -5.855 26.637 -0.1825 1.9080
+ATOM 350 H ALA 20 17.088 -4.554 25.212 0.2719 0.6000
+ATOM 351 HA ALA 20 16.785 -6.896 26.895 0.0823 1.3870
+ATOM 352 HB1 ALA 20 18.926 -4.894 26.229 0.0603 1.4870
+ATOM 353 HB2 ALA 20 18.900 -6.631 25.928 0.0603 1.4870
+ATOM 354 HB3 ALA 20 19.190 -6.023 27.558 0.0603 1.4870
+ATOM 355 N ALA 21 16.898 -3.924 28.331 -0.4157 1.8240
+ATOM 356 CA ALA 21 16.610 -3.219 29.616 0.0337 1.9080
+ATOM 357 C ALA 21 15.099 -3.060 29.803 0.5973 1.9080
+ATOM 358 O ALA 21 14.585 -3.137 30.918 -0.5679 1.6612
+ATOM 359 CB ALA 21 17.281 -1.852 29.478 -0.1825 1.9080
+ATOM 360 H ALA 21 17.127 -3.406 27.531 0.2719 0.6000
+ATOM 361 HA ALA 21 17.039 -3.758 30.446 0.0823 1.3870
+ATOM 362 HB1 ALA 21 16.865 -1.172 30.206 0.0603 1.4870
+ATOM 363 HB2 ALA 21 17.108 -1.465 28.484 0.0603 1.4870
+ATOM 364 HB3 ALA 21 18.343 -1.953 29.645 0.0603 1.4870
+ATOM 365 N ASN 22 14.381 -2.840 28.731 -0.3821 1.8240
+ATOM 366 CA ASN 22 12.901 -2.674 28.836 -0.2080 1.9080
+ATOM 367 C ASN 22 12.205 -4.030 28.680 0.8050 1.9080
+ATOM 368 O ASN 22 12.488 -4.524 27.545 -0.8147 1.6612
+ATOM 369 CB ASN 22 12.523 -1.742 27.684 -0.2299 1.9080
+ATOM 370 CG ASN 22 13.157 -0.369 27.910 0.7153 1.9080
+ATOM 371 OXT ASN 22 10.948 -3.874 28.771 -0.8147 1.6612
+ATOM 372 H ASN 22 14.817 -2.783 27.855 0.2681 0.6000
+ATOM 373 HA ASN 22 12.637 -2.221 29.779 0.1358 1.3870
+ATOM 374 HB3 ASN 22 11.448 -1.638 27.642 0.1023 1.4870
+ATOM 375 HB2 ASN 22 12.884 -2.158 26.753 0.1023 1.4870
+ATOM 376 OD1 ASN 22 12.585 0.482 28.588 -0.6010 1.6612
+ATOM 377 ND2 ASN 22 14.318 -0.103 27.375 -0.9084 1.8240
+ATOM 378 HD22 ASN 22 14.732 0.778 27.514 0.4150 0.6000
+ATOM 379 HD21 ASN 22 14.775 -0.785 26.832 0.4150 0.6000
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/postprocess.sh b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/postprocess.sh
new file mode 100644
index 0000000000000000000000000000000000000000..ddabf36146cbe9e8f6326818fa737bf679f5105c
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/postprocess.sh
@@ -0,0 +1,23 @@
+#!/bin/bash
+
+rm -f conc-energykJ.dat
+rm -f lnconc-energyRT.dat
+rm -f log10conc-energykcal.dat
+
+for outfile in apbs-*.out; do
+ stem=${outfile%.out}
+ ionstr=${stem#apbs-}
+ energy_kJ=`cat ${outfile} | grep Global | awk '{print $6}'`
+ echo ${ionstr} ${energy_kJ} >> conc-energykJ.dat
+ echo ${ionstr} ${energy_kJ} | awk '{ printf("%1.12E %1.12E\n", log($1), $2/2.494) }' >> lnconc-energyRT.dat
+ echo ${ionstr} ${energy_kJ} | awk '{ printf("%1.12E %1.12E\n", log($1)/2.303, $2/4.184) }' >> log10conc-energykcal.dat
+done
+
+cat lnconc-energyRT.dat | python fit.py > lnconc-energyRT.fit
+n=`grep "slope:" lnconc-energyRT.fit | awk '{print $2}'`
+dn=`grep "slope error:" lnconc-energyRT.fit | awk '{print $3}'`
+echo "n = -(${n} +/- ${dn})"
+cat log10conc-energykcal.dat | python fit.py > log10conc-energykcal.fit
+dGdl=`grep "slope:" log10conc-energykcal.fit | awk '{print $2}'`
+ddGdl=`grep "slope error:" log10conc-energykcal.fit | awk '{print $3}'`
+echo "dG/d(log10 [KCl]) = ${dGdl} +/- (${ddGdl})"
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/run_apdx_files.sh b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/run_apdx_files.sh
new file mode 100644
index 0000000000000000000000000000000000000000..ee71742f157f9d60293ac8f4185f4554cda4ba85
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/run_apdx_files.sh
@@ -0,0 +1,16 @@
+#!/bin/bash
+# Usage: remove all utility bills pdf file password
+shopt -s nullglob
+
+for f in apbs-*.in
+ do
+ echo "Running apbs on $f"
+ N=$(echo $f | grep -oP "[0-9].[0-9]+")
+ apbs $f > "apbs-$N.out"
+done
+for f in dxmath-*.in
+ do
+ echo "Running dxmath on - $f"
+ dxmath $f
+
+done
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/test.sh b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/test.sh
new file mode 100644
index 0000000000000000000000000000000000000000..56b9655e50b4502f426b0460e236273aea8a23b9
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/protein-rna/test.sh
@@ -0,0 +1,60 @@
+#!/bin/bash
+
+if [[ $1 = "" ]]; then
+ echo "Please use \"make test\" to run the tests."
+ exit
+fi
+
+if [[ "$3" = "ocd" ]]; then
+ ocd='ocd'
+else
+ ocd='noocd'
+fi
+
+logfile=TESTRESULTS.log
+nettime=0
+vsmall=0.000000001000
+
+input=( apbs-0.050 )
+
+results=( 9.610426671309E+01 )
+
+# Initialize the results file
+
+date=`date`
+echo "Date : ${date}" > $logfile
+echo "Directory: protein-rna" >> $logfile
+echo "Results :" >> $logfile
+
+# For each file in the directory, run APBS and get the value
+
+for i in 0
+do
+ echo "----------------------------------------"
+ echo "Testing input file ${input[i]}.in"
+ echo ""
+
+
+ starttime=`date +%s`
+ $1 ${input[i]}.in > ${input[i]}.out
+ answer=( `grep "Global net ELEC" ${input[i]}.out | awk '{print $6}'` )
+
+ sync
+
+ ../scripts/checkresults.sh ${answer[0]} ${results[i]} ${input[i]}.in $logfile $ocd
+
+ endtime=`date +%s`
+ let elapsed=$endtime-$starttime
+ let nettime=$nettime+$elapsed
+ echo "Total elapsed time: $elapsed seconds"
+ echo "----------------------------------------"
+
+ # Put the results of all the tests in TEST-RESULTS.log
+
+done
+
+echo "Test results have been logged to ${logfile}."
+echo "Total time for this directory: ${nettime} seconds."
+
+echo "Time : ${nettime} seconds" >> $logfile
+echo "" >> $logfile
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys.in b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys.in
new file mode 100644
index 0000000000000000000000000000000000000000..e002c4b67157cac8375e0d9c9342e0e3ff946822
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys.in
@@ -0,0 +1,11 @@
+#######################
+
+read
+ mol pqr lys/lys1_charges.pqr
+end
+
+elec name mol1
+ pygbe
+end
+
+quit
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/geometry/Lys1.face b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/geometry/Lys1.face
new file mode 100644
index 0000000000000000000000000000000000000000..b50c1c310c36701e0ba87a86b963084df137c503
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/geometry/Lys1.face
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diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/geometry/Lys1.vert b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/geometry/Lys1.vert
new file mode 100644
index 0000000000000000000000000000000000000000..0a36c66e173eb3863b5ad8be27d58d2c94e0ecbd
--- /dev/null
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diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/geometry/Lys1_3.face b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/geometry/Lys1_3.face
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index 0000000000000000000000000000000000000000..755736430d510ddfe98aeb610a6917bddbba8239
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diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/geometry/Lys1_3.vert b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/geometry/Lys1_3.vert
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diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/geometry/Lys1_stern.face b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/geometry/Lys1_stern.face
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diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/geometry/Lys1_stern.vert b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/geometry/Lys1_stern.vert
new file mode 100644
index 0000000000000000000000000000000000000000..738c5f1e108147da17bbc2daebef8d01e69142cc
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/geometry/Lys1_stern.vert
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diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/lys.config b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/lys.config
new file mode 100644
index 0000000000000000000000000000000000000000..461fad21306f54527ce47d785ec67235a45fb988
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/lys.config
@@ -0,0 +1,13 @@
+FILE geometry/Lys1_stern stern_layer
+FILE geometry/Lys1 dielectric_interface
+FILE geometry/Lys1_1 internal_cavity
+FILE geometry/Lys1_2 internal_cavity
+FILE geometry/Lys1_3 internal_cavity
+--------------------------------
+PARAM LorY E? Dielec kappa charges? coulomb? charge_file Nparent parent Nchild children
+FIELD 2 0 80 0.125 0 0 NA 0 NA 1 0
+FIELD 1 0 80 1e-12 0 0 NA 1 0 1 1
+FIELD 1 1 4 1e-12 1 1 lys1_charges.pqr 1 1 3 2 3 4
+FIELD 1 0 80 1e-12 0 0 NA 1 2 0 NA
+FIELD 1 0 80 1e-12 0 0 NA 1 3 0 NA
+FIELD 1 0 80 1e-12 0 0 NA 1 4 0 NA
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/lys.param b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/lys.param
new file mode 100644
index 0000000000000000000000000000000000000000..052434a632231cd3ce9bc3543a64c270b0bcad0d
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/lys.param
@@ -0,0 +1,14 @@
+Precision double
+K 1
+Nk 5
+K_fine 19
+thresold 0.8
+BSZ 128
+restart 200
+tolerance 1e-4
+max_iter 1000
+P 4
+eps 1e-12
+NCRIT 500
+theta 0.5
+GPU 1
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/lys1_charges.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/lys1_charges.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..b38416b8b19bdc9bedd450ede8420d06cb983369
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/pygbe/lys/lys1_charges.pqr
@@ -0,0 +1,1325 @@
+ATOM 1 N LYS 1 3.294 10.164 10.266 -0.3200 1.5000
+ATOM 2 HT1 LYS 1 3.236 9.177 10.419 0.3300 1.0000
+ATOM 3 HT2 LYS 1 3.019 10.654 11.093 0.3300 1.0000
+ATOM 4 HT3 LYS 1 4.229 10.416 10.015 0.3300 1.0000
+ATOM 5 CA LYS 1 2.388 10.533 9.168 0.3300 2.0000
+ATOM 7 CB LYS 1 0.949 10.101 9.559 0.0000 2.0000
+ATOM 10 CG LYS 1 -0.050 10.621 8.573 0.0000 2.0000
+ATOM 13 CD LYS 1 -1.425 10.081 8.720 0.0000 2.0000
+ATOM 16 CE LYS 1 -2.370 10.773 7.722 0.3300 2.0000
+ATOM 19 NZ LYS 1 -3.776 10.439 7.933 -0.3200 1.5000
+ATOM 20 HZ1 LYS 1 -4.368 10.933 7.235 0.3300 1.0000
+ATOM 21 HZ2 LYS 1 -3.908 9.412 7.833 0.3300 1.0000
+ATOM 22 HZ3 LYS 1 -4.060 10.728 8.891 0.3300 1.0000
+ATOM 23 C LYS 1 2.438 12.049 8.889 0.5500 1.7000
+ATOM 24 O LYS 1 2.406 12.898 9.815 -0.5500 1.4000
+ATOM 25 N VAL 2 2.552 12.428 7.626 -0.4000 1.5000
+ATOM 26 H VAL 2 2.660 11.816 6.847 0.4000 1.0000
+ATOM 27 CA VAL 2 2.524 13.840 7.282 0.0000 2.0000
+ATOM 29 CB VAL 2 3.529 14.264 6.240 0.0000 2.0000
+ATOM 31 CG1 VAL 2 3.313 15.765 5.983 0.0000 2.0000
+ATOM 35 CG2 VAL 2 4.928 14.016 6.810 0.0000 2.0000
+ATOM 39 C VAL 2 1.120 14.180 6.770 0.5500 1.7000
+ATOM 40 O VAL 2 0.737 13.798 5.675 -0.5500 1.4000
+ATOM 41 N PHE 3 0.333 14.851 7.573 -0.4000 1.5000
+ATOM 42 H PHE 3 0.583 15.181 8.482 0.4000 1.0000
+ATOM 43 CA PHE 3 -1.021 15.173 7.169 0.0000 2.0000
+ATOM 45 CB PHE 3 -1.867 15.710 8.361 0.1250 2.0000
+ATOM 48 CG PHE 3 -2.412 14.638 9.295 -0.1250 1.7000
+ATOM 49 CD1 PHE 3 -1.575 14.049 10.240 -0.1250 1.7000
+ATOM 50 HD1 PHE 3 -0.529 14.321 10.271 0.1250 1.0000
+ATOM 51 CE1 PHE 3 -2.065 13.116 11.135 -0.1250 1.7000
+ATOM 52 HE1 PHE 3 -1.402 12.656 11.854 0.1250 1.0000
+ATOM 53 CZ PHE 3 -3.413 12.758 11.132 -0.1250 1.7000
+ATOM 54 HZ PHE 3 -3.807 12.057 11.854 0.1250 1.0000
+ATOM 55 CD2 PHE 3 -3.757 14.285 9.274 -0.1250 1.7000
+ATOM 56 HD2 PHE 3 -4.421 14.728 8.545 0.1250 1.0000
+ATOM 57 CE2 PHE 3 -4.263 13.332 10.178 -0.1250 1.7000
+ATOM 58 HE2 PHE 3 -5.305 13.046 10.132 0.1250 1.0000
+ATOM 59 C PHE 3 -1.097 16.285 6.126 0.5500 1.7000
+ATOM 60 O PHE 3 -0.261 17.203 6.054 -0.5500 1.4000
+ATOM 61 N GLY 4 -2.229 16.228 5.393 -0.4000 1.5000
+ATOM 62 H GLY 4 -2.835 15.435 5.439 0.4000 1.0000
+ATOM 63 CA GLY 4 -2.645 17.273 4.511 0.0000 2.0000
+ATOM 66 C GLY 4 -3.456 18.261 5.350 0.5500 1.7000
+ATOM 67 O GLY 4 -4.070 17.876 6.282 -0.5500 1.4000
+ATOM 68 N ARG 5 -3.414 19.518 5.009 -0.4000 1.5000
+ATOM 69 H ARG 5 -2.858 19.780 4.224 0.4000 1.0000
+ATOM 70 CA ARG 5 -4.106 20.560 5.674 0.0000 2.0000
+ATOM 72 CB ARG 5 -3.952 21.857 4.900 0.0000 2.0000
+ATOM 75 CG ARG 5 -4.508 23.053 5.610 0.0000 2.0000
+ATOM 78 CD ARG 5 -4.414 24.335 4.775 0.3500 2.0000
+ATOM 81 NE ARG 5 -5.013 24.223 3.447 -0.3500 1.5000
+ATOM 82 HE ARG 5 -4.373 23.875 2.753 0.4500 1.0000
+ATOM 83 CZ ARG 5 -6.287 24.522 3.048 0.3500 1.7000
+ATOM 84 NH1 ARG 5 -7.248 25.009 3.841 -0.7000 1.5000
+ATOM 85 HH11 ARG 5 -8.157 25.178 3.486 0.4000 1.0000
+ATOM 86 HH12 ARG 5 -7.034 25.058 4.819 0.4000 1.0000
+ATOM 87 NH2 ARG 5 -6.619 24.303 1.767 -0.7000 1.5000
+ATOM 88 HH21 ARG 5 -7.505 24.590 1.431 0.4000 1.0000
+ATOM 89 HH22 ARG 5 -5.885 24.050 1.151 0.4000 1.0000
+ATOM 90 C ARG 5 -5.540 20.226 5.992 0.5500 1.7000
+ATOM 91 O ARG 5 -5.963 20.258 7.138 -0.5500 1.4000
+ATOM 92 CB CYS 6 -8.607 19.637 3.859 0.0000 2.0000
+ATOM 93 SG CYS 6 -8.669 21.273 3.104 -0.2900 1.8500
+ATOM 94 N CYS 6 -6.327 19.866 4.967 -0.4000 1.5000
+ATOM 95 H CYS 6 -6.022 19.772 4.021 0.4000 1.0000
+ATOM 96 CA CYS 6 -7.767 19.572 5.189 0.0000 2.0000
+ATOM 100 C CYS 6 -7.997 18.269 5.916 0.5500 1.7000
+ATOM 101 O CYS 6 -8.992 18.125 6.630 -0.5500 1.4000
+ATOM 102 N GLU 7 -7.142 17.274 5.653 -0.4000 1.5000
+ATOM 103 H GLU 7 -6.369 17.308 5.026 0.4000 1.0000
+ATOM 104 CA GLU 7 -7.309 15.981 6.323 0.0000 2.0000
+ATOM 106 CB GLU 7 -6.187 15.048 5.880 0.0000 2.0000
+ATOM 109 CG GLU 7 -6.206 13.614 6.496 0.0000 2.0000
+ATOM 112 CD GLU 7 -4.952 12.864 6.030 0.1000 1.7000
+ATOM 113 OE1 GLU 7 -4.003 13.411 5.480 -0.5500 1.4000
+ATOM 114 OE2 GLU 7 -4.992 11.578 6.219 -0.5500 1.4000
+ATOM 115 C GLU 7 -7.129 16.181 7.848 0.5500 1.7000
+ATOM 116 O GLU 7 -7.835 15.638 8.657 -0.5500 1.4000
+ATOM 117 N LEU 8 -6.148 16.987 8.221 -0.4000 1.5000
+ATOM 118 H LEU 8 -5.512 17.438 7.599 0.4000 1.0000
+ATOM 119 CA LEU 8 -5.919 17.285 9.637 0.0000 2.0000
+ATOM 121 CB LEU 8 -4.607 18.084 9.809 0.0000 2.0000
+ATOM 124 CG LEU 8 -4.384 18.432 11.299 0.0000 2.0000
+ATOM 126 CD1 LEU 8 -4.110 17.104 12.053 0.0000 2.0000
+ATOM 130 CD2 LEU 8 -3.147 19.299 11.372 0.0000 2.0000
+ATOM 134 C LEU 8 -7.068 18.103 10.254 0.5500 1.7000
+ATOM 135 O LEU 8 -7.500 17.827 11.353 -0.5500 1.4000
+ATOM 136 N ALA 9 -7.524 19.122 9.561 -0.4000 1.5000
+ATOM 137 H ALA 9 -7.101 19.413 8.703 0.4000 1.0000
+ATOM 138 CA ALA 9 -8.664 19.896 9.982 0.0000 2.0000
+ATOM 140 CB ALA 9 -9.039 21.012 8.954 0.0000 2.0000
+ATOM 144 C ALA 9 -9.841 18.971 10.304 0.5500 1.7000
+ATOM 145 O ALA 9 -10.469 19.046 11.359 -0.5500 1.4000
+ATOM 146 N ALA 10 -10.124 18.049 9.425 -0.4000 1.5000
+ATOM 147 H ALA 10 -9.587 17.917 8.592 0.4000 1.0000
+ATOM 148 CA ALA 10 -11.262 17.129 9.595 0.0000 2.0000
+ATOM 150 CB ALA 10 -11.457 16.297 8.313 0.0000 2.0000
+ATOM 154 C ALA 10 -11.034 16.206 10.780 0.5500 1.7000
+ATOM 155 O ALA 10 -11.932 15.902 11.522 -0.5500 1.4000
+ATOM 156 N ALA 11 -9.815 15.771 10.988 -0.4000 1.5000
+ATOM 157 H ALA 11 -9.024 15.982 10.414 0.4000 1.0000
+ATOM 158 CA ALA 11 -9.544 14.908 12.136 0.0000 2.0000
+ATOM 160 CB ALA 11 -8.153 14.250 12.041 0.0000 2.0000
+ATOM 164 C ALA 11 -9.651 15.641 13.494 0.5500 1.7000
+ATOM 165 O ALA 11 -10.088 15.066 14.457 -0.5500 1.4000
+ATOM 166 N MET 12 -9.107 16.884 13.529 -0.4000 1.5000
+ATOM 167 H MET 12 -8.645 17.318 12.758 0.4000 1.0000
+ATOM 168 CA MET 12 -9.160 17.683 14.710 0.0000 2.0000
+ATOM 170 CB MET 12 -8.385 18.996 14.563 0.0000 2.0000
+ATOM 173 CG MET 12 -6.872 18.717 14.593 0.2650 2.0000
+ATOM 176 SD MET 12 -5.971 20.286 14.351 -0.5300 1.8500
+ATOM 177 CE MET 12 -4.392 19.972 15.137 0.2650 2.0000
+ATOM 181 C MET 12 -10.599 17.988 15.028 0.5500 1.7000
+ATOM 182 O MET 12 -10.964 17.966 16.195 -0.5500 1.4000
+ATOM 183 N LYS 13 -11.421 18.239 13.985 -0.4000 1.5000
+ATOM 184 H LYS 13 -11.095 18.222 13.041 0.4000 1.0000
+ATOM 185 CA LYS 13 -12.844 18.554 14.146 0.0000 2.0000
+ATOM 187 CB LYS 13 -13.505 18.908 12.852 0.0000 2.0000
+ATOM 190 CG LYS 13 -14.874 19.457 13.096 0.0000 2.0000
+ATOM 193 CD LYS 13 -15.519 20.062 11.867 0.0000 2.0000
+ATOM 196 CE LYS 13 -17.062 20.060 11.971 0.3300 2.0000
+ATOM 199 NZ LYS 13 -17.725 20.836 10.899 -0.3200 1.5000
+ATOM 200 HZ1 LYS 13 -18.758 20.798 11.019 0.3300 1.0000
+ATOM 201 HZ2 LYS 13 -17.408 21.826 10.940 0.3300 1.0000
+ATOM 202 HZ3 LYS 13 -17.470 20.434 9.974 0.3300 1.0000
+ATOM 203 C LYS 13 -13.552 17.402 14.762 0.5500 1.7000
+ATOM 204 O LYS 13 -14.278 17.533 15.704 -0.5500 1.4000
+ATOM 205 N ARG 14 -13.273 16.240 14.220 -0.4000 1.5000
+ATOM 206 H ARG 14 -12.621 16.167 13.469 0.4000 1.0000
+ATOM 207 CA ARG 14 -13.878 15.021 14.667 0.0000 2.0000
+ATOM 209 CB ARG 14 -13.448 13.876 13.756 0.0000 2.0000
+ATOM 212 CG ARG 14 -14.102 12.553 14.162 0.0000 2.0000
+ATOM 215 CD ARG 14 -13.875 11.424 13.160 0.3500 2.0000
+ATOM 218 NE ARG 14 -12.616 10.730 13.354 -0.3500 1.5000
+ATOM 219 HE ARG 14 -11.863 11.117 12.809 0.4500 1.0000
+ATOM 220 CZ ARG 14 -12.406 9.681 14.156 0.3500 1.7000
+ATOM 221 NH1 ARG 14 -13.357 9.121 14.898 -0.7000 1.5000
+ATOM 222 HH11 ARG 14 -13.147 8.360 15.497 0.4000 1.0000
+ATOM 223 HH12 ARG 14 -14.241 9.593 14.917 0.4000 1.0000
+ATOM 224 NH2 ARG 14 -11.177 9.169 14.196 -0.7000 1.5000
+ATOM 225 HH21 ARG 14 -11.004 8.341 14.710 0.4000 1.0000
+ATOM 226 HH22 ARG 14 -10.524 9.520 13.538 0.4000 1.0000
+ATOM 227 C ARG 14 -13.480 14.746 16.099 0.5500 1.7000
+ATOM 228 O ARG 14 -14.217 14.129 16.823 -0.5500 1.4000
+ATOM 229 N HSE 15 -12.300 15.219 16.498 -0.4000 1.5000
+ATOM 230 H HSE 15 -11.691 15.741 15.902 0.4000 1.0000
+ATOM 231 CA HSE 15 -11.791 15.016 17.846 0.0000 2.0000
+ATOM 233 CB HSE 15 -10.268 14.799 17.851 0.1250 2.0000
+ATOM 236 ND1 HSE 15 -9.721 12.896 16.256 -0.5600 1.5000
+ATOM 237 CG HSE 15 -9.906 13.364 17.563 0.1550 1.7000
+ATOM 238 CE1 HSE 15 -9.422 11.580 16.350 0.1550 1.7000
+ATOM 239 HE1 HSE 15 -9.226 10.926 15.497 0.1250 1.0000
+ATOM 240 NE2 HSE 15 -9.412 11.213 17.627 -0.4000 1.5000
+ATOM 241 HE2 HSE 15 -9.229 10.288 17.958 0.4000 1.0000
+ATOM 242 CD2 HSE 15 -9.723 12.308 18.413 -0.1250 1.7000
+ATOM 243 HD2 HSE 15 -9.801 12.264 19.490 0.1250 1.0000
+ATOM 244 C HSE 15 -12.221 16.074 18.888 0.5500 1.7000
+ATOM 245 O HSE 15 -11.689 16.060 19.970 -0.5500 1.4000
+ATOM 246 N GLY 16 -13.146 16.952 18.551 -0.4000 1.5000
+ATOM 247 H GLY 16 -13.513 16.928 17.622 0.4000 1.0000
+ATOM 248 CA GLY 16 -13.687 17.956 19.401 0.0000 2.0000
+ATOM 251 C GLY 16 -12.871 19.227 19.554 0.5500 1.7000
+ATOM 252 O GLY 16 -13.121 20.016 20.460 -0.5500 1.4000
+ATOM 253 N LEU 17 -11.922 19.491 18.685 -0.4000 1.5000
+ATOM 254 H LEU 17 -11.672 18.927 17.901 0.4000 1.0000
+ATOM 255 CA LEU 17 -11.134 20.695 18.826 0.0000 2.0000
+ATOM 257 CB LEU 17 -9.749 20.538 18.218 0.0000 2.0000
+ATOM 260 CG LEU 17 -8.792 19.745 19.031 0.0000 2.0000
+ATOM 262 CD1 LEU 17 -7.483 19.876 18.293 0.0000 2.0000
+ATOM 266 CD2 LEU 17 -8.675 20.282 20.474 0.0000 2.0000
+ATOM 270 C LEU 17 -11.728 21.961 18.295 0.5500 1.7000
+ATOM 271 O LEU 17 -11.276 23.016 18.657 -0.5500 1.4000
+ATOM 272 N ASP 18 -12.704 21.930 17.405 -0.4000 1.5000
+ATOM 273 H ASP 18 -13.137 21.120 17.018 0.4000 1.0000
+ATOM 274 CA ASP 18 -13.261 23.178 16.884 0.0000 2.0000
+ATOM 276 CB ASP 18 -14.275 23.002 15.717 0.0000 2.0000
+ATOM 279 CG ASP 18 -14.712 24.288 15.010 0.1000 1.7000
+ATOM 280 OD1 ASP 18 -14.134 25.393 15.038 -0.5500 1.4000
+ATOM 281 OD2 ASP 18 -15.751 24.055 14.248 -0.5500 1.4000
+ATOM 282 C ASP 18 -13.986 23.912 17.979 0.5500 1.7000
+ATOM 283 O ASP 18 -14.952 23.375 18.512 -0.5500 1.4000
+ATOM 284 N ASN 19 -13.542 25.130 18.229 -0.4000 1.5000
+ATOM 285 H ASN 19 -12.795 25.511 17.686 0.4000 1.0000
+ATOM 286 CA ASN 19 -14.046 26.010 19.253 0.0000 2.0000
+ATOM 288 CB ASN 19 -15.518 26.259 19.032 0.0000 2.0000
+ATOM 291 CG ASN 19 -15.706 27.052 17.774 0.5500 1.7000
+ATOM 292 OD1 ASN 19 -15.227 28.183 17.693 -0.5500 1.4000
+ATOM 293 ND2 ASN 19 -16.402 26.456 16.811 -0.7800 1.5000
+ATOM 294 HD21 ASN 19 -16.531 26.959 15.961 0.3900 1.0000
+ATOM 295 HD22 ASN 19 -16.746 25.532 16.944 0.3900 1.0000
+ATOM 296 C ASN 19 -13.851 25.507 20.671 0.5500 1.7000
+ATOM 297 O ASN 19 -14.534 25.975 21.595 -0.5500 1.4000
+ATOM 298 N TYR 20 -12.956 24.552 20.827 -0.4000 1.5000
+ATOM 299 H TYR 20 -12.441 24.140 20.077 0.4000 1.0000
+ATOM 300 CA TYR 20 -12.652 24.027 22.106 0.0000 2.0000
+ATOM 302 CB TYR 20 -11.717 22.810 22.005 0.1250 2.0000
+ATOM 305 CG TYR 20 -11.532 22.151 23.355 -0.1250 1.7000
+ATOM 306 CD1 TYR 20 -12.444 21.206 23.832 -0.1250 1.7000
+ATOM 307 HD1 TYR 20 -13.277 20.903 23.213 0.1250 1.0000
+ATOM 308 CE1 TYR 20 -12.311 20.657 25.111 -0.1250 1.7000
+ATOM 309 HE1 TYR 20 -13.016 19.921 25.469 0.1250 1.0000
+ATOM 310 CZ TYR 20 -11.259 21.078 25.922 0.0550 1.7000
+ATOM 311 OH TYR 20 -11.104 20.560 27.183 -0.4900 1.4000
+ATOM 312 HH TYR 20 -10.292 20.920 27.544 0.4350 1.0000
+ATOM 313 CD2 TYR 20 -10.475 22.556 24.184 -0.1250 1.7000
+ATOM 314 HD2 TYR 20 -9.786 23.318 23.847 0.1250 1.0000
+ATOM 315 CE2 TYR 20 -10.331 22.023 25.461 -0.1250 1.7000
+ATOM 316 HE2 TYR 20 -9.521 22.356 26.093 0.1250 1.0000
+ATOM 317 C TYR 20 -12.037 25.159 22.929 0.5500 1.7000
+ATOM 318 O TYR 20 -10.978 25.687 22.602 -0.5500 1.4000
+ATOM 319 N ARG 21 -12.721 25.593 23.977 -0.4000 1.5000
+ATOM 320 H ARG 21 -13.582 25.172 24.251 0.4000 1.0000
+ATOM 321 CA ARG 21 -12.250 26.715 24.791 0.0000 2.0000
+ATOM 323 CB ARG 21 -10.847 26.601 25.387 0.0000 2.0000
+ATOM 326 CG ARG 21 -10.694 25.514 26.442 0.0000 2.0000
+ATOM 329 CD ARG 21 -11.577 25.864 27.598 0.3500 2.0000
+ATOM 332 NE ARG 21 -11.597 24.902 28.676 -0.3500 1.5000
+ATOM 333 HE ARG 21 -11.879 23.982 28.380 0.4500 1.0000
+ATOM 334 CZ ARG 21 -11.253 25.330 29.884 0.3500 1.7000
+ATOM 335 NH1 ARG 21 -10.859 26.593 30.049 -0.7000 1.5000
+ATOM 336 HH11 ARG 21 -10.575 26.920 30.939 0.4000 1.0000
+ATOM 337 HH12 ARG 21 -10.739 27.133 29.213 0.4000 1.0000
+ATOM 338 NH2 ARG 21 -11.283 24.508 30.937 -0.7000 1.5000
+ATOM 339 HH21 ARG 21 -11.108 24.862 31.845 0.4000 1.0000
+ATOM 340 HH22 ARG 21 -11.686 23.613 30.796 0.4000 1.0000
+ATOM 341 C ARG 21 -12.264 27.987 24.017 0.5500 1.7000
+ATOM 342 O ARG 21 -11.450 28.877 24.295 -0.5500 1.4000
+ATOM 343 N GLY 22 -13.173 28.076 23.045 -0.4000 1.5000
+ATOM 344 H GLY 22 -13.807 27.344 22.799 0.4000 1.0000
+ATOM 345 CA GLY 22 -13.290 29.312 22.253 0.0000 2.0000
+ATOM 348 C GLY 22 -12.276 29.499 21.125 0.5500 1.7000
+ATOM 349 O GLY 22 -12.274 30.537 20.508 -0.5500 1.4000
+ATOM 350 N TYR 23 -11.414 28.511 20.863 -0.4000 1.5000
+ATOM 351 H TYR 23 -11.397 27.661 21.387 0.4000 1.0000
+ATOM 352 CA TYR 23 -10.419 28.584 19.787 0.0000 2.0000
+ATOM 354 CB TYR 23 -9.059 27.910 20.217 0.1250 2.0000
+ATOM 357 CG TYR 23 -8.358 28.702 21.299 -0.1250 1.7000
+ATOM 358 CD1 TYR 23 -7.560 29.766 20.910 -0.1250 1.7000
+ATOM 359 HD1 TYR 23 -7.439 29.991 19.859 0.1250 1.0000
+ATOM 360 CE1 TYR 23 -6.879 30.557 21.846 -0.1250 1.7000
+ATOM 361 HE1 TYR 23 -6.229 31.356 21.521 0.1250 1.0000
+ATOM 362 CZ TYR 23 -7.061 30.276 23.207 0.0550 1.7000
+ATOM 363 OH TYR 23 -6.411 31.069 24.111 -0.4900 1.4000
+ATOM 364 HH TYR 23 -6.692 30.797 24.987 0.4350 1.0000
+ATOM 365 CD2 TYR 23 -8.534 28.427 22.652 -0.1250 1.7000
+ATOM 366 HD2 TYR 23 -9.125 27.575 22.958 0.1250 1.0000
+ATOM 367 CE2 TYR 23 -7.907 29.219 23.612 -0.1250 1.7000
+ATOM 368 HE2 TYR 23 -8.054 29.008 24.661 0.1250 1.0000
+ATOM 369 C TYR 23 -10.964 27.832 18.564 0.5500 1.7000
+ATOM 370 O TYR 23 -11.097 26.573 18.581 -0.5500 1.4000
+ATOM 371 N SER 24 -11.219 28.590 17.517 -0.4000 1.5000
+ATOM 372 H SER 24 -11.087 29.581 17.503 0.4000 1.0000
+ATOM 373 CA SER 24 -11.730 28.032 16.253 0.0000 2.0000
+ATOM 375 CB SER 24 -12.060 29.179 15.305 0.0000 2.0000
+ATOM 378 OG SER 24 -10.830 29.750 14.853 -0.4900 1.4000
+ATOM 379 HG SER 24 -11.040 30.313 14.097 0.4900 1.0000
+ATOM 380 C SER 24 -10.726 27.075 15.616 0.5500 1.7000
+ATOM 381 O SER 24 -9.487 27.191 15.841 -0.5500 1.4000
+ATOM 382 N LEU 25 -11.267 26.110 14.822 -0.4000 1.5000
+ATOM 383 H LEU 25 -12.251 26.021 14.686 0.4000 1.0000
+ATOM 384 CA LEU 25 -10.460 25.111 14.092 0.0000 2.0000
+ATOM 386 CB LEU 25 -11.293 24.412 12.993 0.0000 2.0000
+ATOM 389 CG LEU 25 -10.826 23.089 12.491 0.0000 2.0000
+ATOM 391 CD1 LEU 25 -10.359 22.212 13.644 0.0000 2.0000
+ATOM 395 CD2 LEU 25 -12.018 22.437 11.805 0.0000 2.0000
+ATOM 399 C LEU 25 -9.205 25.683 13.438 0.5500 1.7000
+ATOM 400 O LEU 25 -8.145 25.073 13.536 -0.5500 1.4000
+ATOM 401 N GLY 26 -9.311 26.836 12.758 -0.4000 1.5000
+ATOM 402 H GLY 26 -10.156 27.364 12.679 0.4000 1.0000
+ATOM 403 CA GLY 26 -8.169 27.388 12.084 0.0000 2.0000
+ATOM 406 C GLY 26 -6.984 27.643 12.997 0.5500 1.7000
+ATOM 407 O GLY 26 -5.854 27.610 12.555 -0.5500 1.4000
+ATOM 408 N ASN 27 -7.232 27.928 14.280 -0.4000 1.5000
+ATOM 409 H ASN 27 -8.150 28.004 14.666 0.4000 1.0000
+ATOM 410 CA ASN 27 -6.132 28.159 15.255 0.0000 2.0000
+ATOM 412 CB ASN 27 -6.688 28.636 16.631 0.0000 2.0000
+ATOM 415 CG ASN 27 -7.131 30.092 16.624 0.5500 1.7000
+ATOM 416 OD1 ASN 27 -6.292 30.979 16.582 -0.5500 1.4000
+ATOM 417 ND2 ASN 27 -8.466 30.324 16.587 -0.7800 1.5000
+ATOM 418 HD21 ASN 27 -8.765 31.274 16.571 0.3900 1.0000
+ATOM 419 HD22 ASN 27 -9.103 29.561 16.547 0.3900 1.0000
+ATOM 420 C ASN 27 -5.317 26.889 15.464 0.5500 1.7000
+ATOM 421 O ASN 27 -4.057 26.899 15.477 -0.5500 1.4000
+ATOM 422 N TRP 28 -6.033 25.791 15.639 -0.4000 1.5000
+ATOM 423 H TRP 28 -7.030 25.777 15.619 0.4000 1.0000
+ATOM 424 CA TRP 28 -5.402 24.497 15.879 0.0000 2.0000
+ATOM 426 CB TRP 28 -6.482 23.490 16.237 0.1250 2.0000
+ATOM 429 CG TRP 28 -7.149 23.849 17.539 -0.1250 1.7000
+ATOM 430 CD1 TRP 28 -8.351 24.415 17.748 -0.1250 1.7000
+ATOM 431 HD1 TRP 28 -9.049 24.680 16.965 0.1250 1.0000
+ATOM 432 NE1 TRP 28 -8.575 24.567 19.117 -0.4000 1.5000
+ATOM 433 HE1 TRP 28 -9.398 24.893 19.530 0.4000 1.0000
+ATOM 434 CE2 TRP 28 -7.475 24.139 19.807 0.0000 1.7000
+ATOM 435 CD2 TRP 28 -6.540 23.691 18.841 0.0000 1.7000
+ATOM 436 CE3 TRP 28 -5.321 23.121 19.249 -0.1250 1.7000
+ATOM 437 HE3 TRP 28 -4.600 22.745 18.536 0.1250 1.0000
+ATOM 438 CZ3 TRP 28 -5.059 23.060 20.609 -0.1250 1.7000
+ATOM 439 HZ3 TRP 28 -4.128 22.632 20.952 0.1250 1.0000
+ATOM 440 CZ2 TRP 28 -7.187 24.066 21.210 -0.1250 1.7000
+ATOM 441 HZ2 TRP 28 -7.876 24.396 21.972 0.1250 1.0000
+ATOM 442 CH2 TRP 28 -5.985 23.551 21.560 -0.1250 1.7000
+ATOM 443 HH2 TRP 28 -5.736 23.521 22.612 0.1250 1.0000
+ATOM 444 C TRP 28 -4.584 24.047 14.657 0.5500 1.7000
+ATOM 445 O TRP 28 -3.510 23.501 14.767 -0.5500 1.4000
+ATOM 446 N VAL 29 -5.166 24.262 13.469 -0.4000 1.5000
+ATOM 447 H VAL 29 -6.062 24.674 13.324 0.4000 1.0000
+ATOM 448 CA VAL 29 -4.458 23.870 12.217 0.0000 2.0000
+ATOM 450 CB VAL 29 -5.456 23.881 11.020 0.0000 2.0000
+ATOM 452 CG1 VAL 29 -4.630 23.646 9.743 0.0000 2.0000
+ATOM 456 CG2 VAL 29 -6.516 22.751 11.149 0.0000 2.0000
+ATOM 460 C VAL 29 -3.242 24.746 11.972 0.5500 1.7000
+ATOM 461 O VAL 29 -2.170 24.273 11.571 -0.5500 1.4000
+ATOM 462 CB CYS 30 -2.756 28.428 12.303 0.0000 2.0000
+ATOM 463 SG CYS 30 -1.467 29.667 12.134 -0.2900 1.8500
+ATOM 464 N CYS 30 -3.372 26.060 12.262 -0.4000 1.5000
+ATOM 465 H CYS 30 -4.223 26.469 12.585 0.4000 1.0000
+ATOM 466 CA CYS 30 -2.281 26.976 12.125 0.0000 2.0000
+ATOM 470 C CYS 30 -1.151 26.582 13.072 0.5500 1.7000
+ATOM 471 O CYS 30 0.054 26.552 12.766 -0.5500 1.4000
+ATOM 472 N ALA 31 -1.521 26.283 14.306 -0.4000 1.5000
+ATOM 473 H ALA 31 -2.457 26.301 14.657 0.4000 1.0000
+ATOM 474 CA ALA 31 -0.491 25.884 15.276 0.0000 2.0000
+ATOM 476 CB ALA 31 -1.089 25.781 16.704 0.0000 2.0000
+ATOM 480 C ALA 31 0.235 24.607 14.849 0.5500 1.7000
+ATOM 481 O ALA 31 1.464 24.554 14.987 -0.5500 1.4000
+ATOM 482 N ALA 32 -0.483 23.609 14.315 -0.4000 1.5000
+ATOM 483 H ALA 32 -1.475 23.649 14.198 0.4000 1.0000
+ATOM 484 CA ALA 32 0.162 22.357 13.855 0.0000 2.0000
+ATOM 486 CB ALA 32 -0.823 21.268 13.540 0.0000 2.0000
+ATOM 490 C ALA 32 1.085 22.594 12.673 0.5500 1.7000
+ATOM 491 O ALA 32 2.197 22.050 12.585 -0.5500 1.4000
+ATOM 492 N LYS 33 0.653 23.463 11.786 -0.4000 1.5000
+ATOM 493 H LYS 33 -0.225 23.939 11.794 0.4000 1.0000
+ATOM 494 CA LYS 33 1.542 23.795 10.635 0.0000 2.0000
+ATOM 496 CB LYS 33 0.863 24.886 9.776 0.0000 2.0000
+ATOM 499 CG LYS 33 1.793 25.437 8.676 0.0000 2.0000
+ATOM 502 CD LYS 33 1.927 24.485 7.491 0.0000 2.0000
+ATOM 505 CE LYS 33 3.138 24.764 6.621 0.3300 2.0000
+ATOM 508 NZ LYS 33 3.217 23.793 5.511 -0.3200 1.5000
+ATOM 509 HZ1 LYS 33 4.050 23.994 4.920 0.3300 1.0000
+ATOM 510 HZ2 LYS 33 3.292 22.830 5.897 0.3300 1.0000
+ATOM 511 HZ3 LYS 33 2.357 23.862 4.930 0.3300 1.0000
+ATOM 512 C LYS 33 2.867 24.333 11.097 0.5500 1.7000
+ATOM 513 O LYS 33 3.936 23.889 10.727 -0.5500 1.4000
+ATOM 514 N PHE 34 2.807 25.345 11.961 -0.4000 1.5000
+ATOM 515 H PHE 34 1.971 25.745 12.334 0.4000 1.0000
+ATOM 516 CA PHE 34 4.029 25.958 12.436 0.0000 2.0000
+ATOM 518 CB PHE 34 3.856 27.469 12.721 0.1250 2.0000
+ATOM 521 CG PHE 34 3.417 28.201 11.426 -0.1250 1.7000
+ATOM 522 CD1 PHE 34 4.231 28.189 10.282 -0.1250 1.7000
+ATOM 523 HD1 PHE 34 5.175 27.662 10.303 0.1250 1.0000
+ATOM 524 CE1 PHE 34 3.830 28.854 9.136 -0.1250 1.7000
+ATOM 525 HE1 PHE 34 4.452 28.832 8.253 0.1250 1.0000
+ATOM 526 CZ PHE 34 2.627 29.554 9.090 -0.1250 1.7000
+ATOM 527 HZ PHE 34 2.325 30.042 8.175 0.1250 1.0000
+ATOM 528 CD2 PHE 34 2.212 28.933 11.385 -0.1250 1.7000
+ATOM 529 HD2 PHE 34 1.587 28.996 12.265 0.1250 1.0000
+ATOM 530 CE2 PHE 34 1.803 29.618 10.224 -0.1250 1.7000
+ATOM 531 HE2 PHE 34 0.876 30.174 10.225 0.1250 1.0000
+ATOM 532 C PHE 34 4.846 25.192 13.455 0.5500 1.7000
+ATOM 533 O PHE 34 6.039 25.360 13.540 -0.5500 1.4000
+ATOM 534 N GLU 35 4.201 24.324 14.225 -0.4000 1.5000
+ATOM 535 H GLU 35 3.224 24.140 14.160 0.4000 1.0000
+ATOM 536 CA GLU 35 4.889 23.543 15.263 0.0000 2.0000
+ATOM 538 CB GLU 35 3.839 23.026 16.259 0.0000 2.0000
+ATOM 541 CG GLU 35 3.409 24.107 17.322 0.0000 2.0000
+ATOM 544 CD GLU 35 4.516 24.690 18.200 0.1000 1.7000
+ATOM 545 OE1 GLU 35 5.640 24.296 18.226 -0.5500 1.4000
+ATOM 546 OE2 GLU 35 4.167 25.730 18.876 -0.5500 1.4000
+ATOM 547 C GLU 35 5.641 22.352 14.706 0.5500 1.7000
+ATOM 548 O GLU 35 6.781 22.129 15.054 -0.5500 1.4000
+ATOM 549 N SER 36 4.983 21.591 13.819 -0.4000 1.5000
+ATOM 550 H SER 36 4.072 21.813 13.471 0.4000 1.0000
+ATOM 551 CA SER 36 5.541 20.369 13.283 0.0000 2.0000
+ATOM 553 CB SER 36 4.684 19.256 13.831 0.0000 2.0000
+ATOM 556 OG SER 36 3.330 19.336 13.297 -0.4900 1.4000
+ATOM 557 HG SER 36 2.897 18.496 13.494 0.4900 1.0000
+ATOM 558 C SER 36 5.483 20.189 11.756 0.5500 1.7000
+ATOM 559 O SER 36 5.800 19.070 11.251 -0.5500 1.4000
+ATOM 560 N ASN 37 4.975 21.223 11.050 -0.4000 1.5000
+ATOM 561 H ASN 37 4.723 22.109 11.436 0.4000 1.0000
+ATOM 562 CA ASN 37 4.752 21.103 9.605 0.0000 2.0000
+ATOM 564 CB ASN 37 6.061 21.002 8.788 0.0000 2.0000
+ATOM 567 CG ASN 37 5.851 21.458 7.334 0.5500 1.7000
+ATOM 568 OD1 ASN 37 5.061 22.365 7.057 -0.5500 1.4000
+ATOM 569 ND2 ASN 37 6.474 20.759 6.397 -0.7800 1.5000
+ATOM 570 HD21 ASN 37 6.355 21.052 5.452 0.3900 1.0000
+ATOM 571 HD22 ASN 37 7.058 19.994 6.651 0.3900 1.0000
+ATOM 572 C ASN 37 3.825 19.918 9.321 0.5500 1.7000
+ATOM 573 O ASN 37 3.972 19.215 8.320 -0.5500 1.4000
+ATOM 574 N PHE 38 2.864 19.696 10.220 -0.4000 1.5000
+ATOM 575 H PHE 38 2.766 20.245 11.049 0.4000 1.0000
+ATOM 576 CA PHE 38 1.862 18.625 10.075 0.0000 2.0000
+ATOM 578 CB PHE 38 1.092 18.696 8.696 0.1250 2.0000
+ATOM 581 CG PHE 38 0.280 19.956 8.505 -0.1250 1.7000
+ATOM 582 CD1 PHE 38 -0.367 20.558 9.597 -0.1250 1.7000
+ATOM 583 HD1 PHE 38 -0.259 20.131 10.585 0.1250 1.0000
+ATOM 584 CE1 PHE 38 -1.146 21.685 9.432 -0.1250 1.7000
+ATOM 585 HE1 PHE 38 -1.632 22.136 10.286 0.1250 1.0000
+ATOM 586 CZ PHE 38 -1.316 22.268 8.162 -0.1250 1.7000
+ATOM 587 HZ PHE 38 -1.926 23.148 8.015 0.1250 1.0000
+ATOM 588 CD2 PHE 38 0.112 20.532 7.255 -0.1250 1.7000
+ATOM 589 HD2 PHE 38 0.567 20.078 6.385 0.1250 1.0000
+ATOM 590 CE2 PHE 38 -0.664 21.687 7.081 -0.1250 1.7000
+ATOM 591 HE2 PHE 38 -0.758 22.130 6.099 0.1250 1.0000
+ATOM 592 C PHE 38 2.411 17.214 10.168 0.5500 1.7000
+ATOM 593 O PHE 38 1.747 16.276 9.742 -0.5500 1.4000
+ATOM 594 N ASN 39 3.667 17.073 10.600 -0.4000 1.5000
+ATOM 595 H ASN 39 4.269 17.821 10.877 0.4000 1.0000
+ATOM 596 CA ASN 39 4.271 15.737 10.699 0.0000 2.0000
+ATOM 598 CB ASN 39 5.776 15.925 10.373 0.0000 2.0000
+ATOM 601 CG ASN 39 6.552 14.636 10.450 0.5500 1.7000
+ATOM 602 OD1 ASN 39 5.992 13.541 10.684 -0.5500 1.4000
+ATOM 603 ND2 ASN 39 7.832 14.764 10.100 -0.7800 1.5000
+ATOM 604 HD21 ASN 39 8.396 13.943 10.119 0.3900 1.0000
+ATOM 605 HD22 ASN 39 8.182 15.648 9.805 0.3900 1.0000
+ATOM 606 C ASN 39 4.101 15.211 12.158 0.5500 1.7000
+ATOM 607 O ASN 39 4.597 15.858 13.147 -0.5500 1.4000
+ATOM 608 N THR 40 3.430 14.054 12.314 -0.4000 1.5000
+ATOM 609 H THR 40 3.038 13.495 11.584 0.4000 1.0000
+ATOM 610 CA THR 40 3.222 13.509 13.676 0.0000 2.0000
+ATOM 612 CB THR 40 2.279 12.302 13.663 0.0000 2.0000
+ATOM 614 OG1 THR 40 2.862 11.250 12.880 -0.4900 1.4000
+ATOM 615 HG1 THR 40 2.222 10.530 12.900 0.4900 1.0000
+ATOM 616 CG2 THR 40 0.843 12.666 13.219 0.0000 2.0000
+ATOM 620 C THR 40 4.525 13.041 14.358 0.5500 1.7000
+ATOM 621 O THR 40 4.546 12.831 15.542 -0.5500 1.4000
+ATOM 622 N GLN 41 5.594 12.819 13.559 -0.4000 1.5000
+ATOM 623 H GLN 41 5.555 13.005 12.579 0.4000 1.0000
+ATOM 624 CA GLN 41 6.860 12.308 14.019 0.0000 2.0000
+ATOM 626 CB GLN 41 7.463 11.344 12.979 0.0000 2.0000
+ATOM 629 CG GLN 41 6.598 10.100 12.797 0.0000 2.0000
+ATOM 632 CD GLN 41 7.402 8.999 12.104 0.5500 1.7000
+ATOM 633 OE1 GLN 41 8.254 8.393 12.763 -0.5500 1.4000
+ATOM 634 NE2 GLN 41 7.257 8.847 10.744 -0.7800 1.5000
+ATOM 635 HE21 GLN 41 7.786 8.122 10.313 0.3900 1.0000
+ATOM 636 HE22 GLN 41 6.658 9.459 10.239 0.3900 1.0000
+ATOM 637 C GLN 41 7.861 13.372 14.433 0.5500 1.7000
+ATOM 638 O GLN 41 8.986 13.051 14.864 -0.5500 1.4000
+ATOM 639 N ALA 42 7.460 14.657 14.305 -0.4000 1.5000
+ATOM 640 H ALA 42 6.563 14.944 13.971 0.4000 1.0000
+ATOM 641 CA ALA 42 8.376 15.748 14.672 0.0000 2.0000
+ATOM 643 CB ALA 42 7.744 17.108 14.349 0.0000 2.0000
+ATOM 647 C ALA 42 8.824 15.710 16.237 0.5500 1.7000
+ATOM 648 O ALA 42 8.005 15.547 17.165 -0.5500 1.4000
+ATOM 649 N THR 43 10.132 15.865 16.445 -0.4000 1.5000
+ATOM 650 H THR 43 10.801 15.904 15.704 0.4000 1.0000
+ATOM 651 CA THR 43 10.705 15.992 17.773 0.0000 2.0000
+ATOM 653 CB THR 43 11.362 14.748 18.354 0.0000 2.0000
+ATOM 655 OG1 THR 43 12.360 14.429 17.435 -0.4900 1.4000
+ATOM 656 HG1 THR 43 12.782 13.635 17.780 0.4900 1.0000
+ATOM 657 CG2 THR 43 10.420 13.567 18.530 0.0000 2.0000
+ATOM 661 C THR 43 11.694 17.112 17.692 0.5500 1.7000
+ATOM 662 O THR 43 12.280 17.411 16.646 -0.5500 1.4000
+ATOM 663 N ASN 44 11.894 17.801 18.808 -0.4000 1.5000
+ATOM 664 H ASN 44 11.426 17.610 19.670 0.4000 1.0000
+ATOM 665 CA ASN 44 12.828 18.909 18.863 0.0000 2.0000
+ATOM 667 CB ASN 44 12.171 20.225 18.473 0.0000 2.0000
+ATOM 670 CG ASN 44 11.932 20.272 16.966 0.5500 1.7000
+ATOM 671 OD1 ASN 44 12.883 20.299 16.146 -0.5500 1.4000
+ATOM 672 ND2 ASN 44 10.659 20.233 16.594 -0.7800 1.5000
+ATOM 673 HD21 ASN 44 10.467 20.250 15.617 0.3900 1.0000
+ATOM 674 HD22 ASN 44 9.942 20.159 17.280 0.3900 1.0000
+ATOM 675 C ASN 44 13.258 19.036 20.281 0.5500 1.7000
+ATOM 676 O ASN 44 12.426 19.127 21.185 -0.5500 1.4000
+ATOM 677 N ARG 45 14.545 19.035 20.479 -0.4000 1.5000
+ATOM 678 H ARG 45 15.218 18.983 19.744 0.4000 1.0000
+ATOM 679 CA ARG 45 15.061 19.112 21.827 0.0000 2.0000
+ATOM 681 CB ARG 45 16.408 18.438 21.953 0.0000 2.0000
+ATOM 684 CG ARG 45 16.935 18.714 23.338 0.0000 2.0000
+ATOM 687 CD ARG 45 16.730 17.468 24.141 0.3500 2.0000
+ATOM 690 NE ARG 45 17.249 16.408 23.330 -0.3500 1.5000
+ATOM 691 HE ARG 45 16.775 16.317 22.447 0.4500 1.0000
+ATOM 692 CZ ARG 45 18.249 15.588 23.641 0.3500 1.7000
+ATOM 693 NH1 ARG 45 18.868 15.589 24.830 -0.7000 1.5000
+ATOM 694 HH11 ARG 45 19.625 14.975 25.005 0.4000 1.0000
+ATOM 695 HH12 ARG 45 18.615 16.325 25.462 0.4000 1.0000
+ATOM 696 NH2 ARG 45 18.624 14.698 22.716 -0.7000 1.5000
+ATOM 697 HH21 ARG 45 19.304 14.013 22.937 0.4000 1.0000
+ATOM 698 HH22 ARG 45 18.055 14.625 21.907 0.4000 1.0000
+ATOM 699 C ARG 45 15.250 20.555 22.252 0.5500 1.7000
+ATOM 700 O ARG 45 15.601 21.418 21.435 -0.5500 1.4000
+ATOM 701 N ASN 46 15.056 20.796 23.543 -0.4000 1.5000
+ATOM 702 H ASN 46 14.780 20.122 24.227 0.4000 1.0000
+ATOM 703 CA ASN 46 15.247 22.135 24.062 0.0000 2.0000
+ATOM 705 CB ASN 46 13.989 22.699 24.735 0.0000 2.0000
+ATOM 708 CG ASN 46 12.659 22.418 24.007 0.5500 1.7000
+ATOM 709 OD1 ASN 46 11.762 21.669 24.459 -0.5500 1.4000
+ATOM 710 ND2 ASN 46 12.508 23.062 22.886 -0.7800 1.5000
+ATOM 711 HD21 ASN 46 11.658 22.919 22.387 0.3900 1.0000
+ATOM 712 HD22 ASN 46 13.213 23.690 22.573 0.3900 1.0000
+ATOM 713 C ASN 46 16.508 22.245 24.900 0.5500 1.7000
+ATOM 714 O ASN 46 17.149 21.253 25.274 -0.5500 1.4000
+ATOM 715 N THR 47 16.906 23.489 25.146 -0.4000 1.5000
+ATOM 716 H THR 47 16.428 24.305 24.823 0.4000 1.0000
+ATOM 717 CA THR 47 18.108 23.768 25.931 0.0000 2.0000
+ATOM 719 CB THR 47 18.506 25.250 25.905 0.0000 2.0000
+ATOM 721 OG1 THR 47 17.376 26.053 26.142 -0.4900 1.4000
+ATOM 722 HG1 THR 47 17.694 26.962 26.100 0.4900 1.0000
+ATOM 723 CG2 THR 47 19.115 25.572 24.552 0.0000 2.0000
+ATOM 727 C THR 47 17.996 23.269 27.358 0.5500 1.7000
+ATOM 728 O THR 47 18.958 22.798 27.923 -0.5500 1.4000
+ATOM 729 N ASP 48 16.797 23.339 27.935 -0.4000 1.5000
+ATOM 730 H ASP 48 15.958 23.715 27.552 0.4000 1.0000
+ATOM 731 CA ASP 48 16.626 22.832 29.261 0.0000 2.0000
+ATOM 733 CB ASP 48 15.349 23.377 29.887 0.0000 2.0000
+ATOM 736 CG ASP 48 14.119 22.821 29.267 0.1000 1.7000
+ATOM 737 OD1 ASP 48 14.160 21.981 28.422 -0.5500 1.4000
+ATOM 738 OD2 ASP 48 13.002 23.315 29.717 -0.5500 1.4000
+ATOM 739 C ASP 48 16.700 21.306 29.306 0.5500 1.7000
+ATOM 740 O ASP 48 16.586 20.723 30.361 -0.5500 1.4000
+ATOM 741 N GLY 49 16.883 20.637 28.166 -0.4000 1.5000
+ATOM 742 H GLY 49 16.981 21.064 27.268 0.4000 1.0000
+ATOM 743 CA GLY 49 16.950 19.205 28.182 0.0000 2.0000
+ATOM 746 C GLY 49 15.608 18.534 27.977 0.5500 1.7000
+ATOM 747 O GLY 49 15.499 17.291 27.852 -0.5500 1.4000
+ATOM 748 N SER 50 14.564 19.331 27.973 -0.4000 1.5000
+ATOM 749 H SER 50 14.512 20.318 28.127 0.4000 1.0000
+ATOM 750 CA SER 50 13.311 18.716 27.712 0.0000 2.0000
+ATOM 752 CB SER 50 12.113 19.490 28.182 0.0000 2.0000
+ATOM 755 OG SER 50 12.074 20.716 27.461 -0.4900 1.4000
+ATOM 756 HG SER 50 11.199 21.099 27.600 0.4900 1.0000
+ATOM 757 C SER 50 13.217 18.531 26.131 0.5500 1.7000
+ATOM 758 O SER 50 14.085 19.016 25.374 -0.5500 1.4000
+ATOM 759 N THR 51 12.150 17.857 25.646 -0.4000 1.5000
+ATOM 760 H THR 51 11.426 17.482 26.224 0.4000 1.0000
+ATOM 761 CA THR 51 11.958 17.610 24.179 0.0000 2.0000
+ATOM 763 CB THR 51 12.363 16.177 23.757 0.0000 2.0000
+ATOM 765 OG1 THR 51 13.711 15.986 24.120 -0.4900 1.4000
+ATOM 766 HG1 THR 51 13.930 15.093 23.833 0.4900 1.0000
+ATOM 767 CG2 THR 51 12.234 15.930 22.227 0.0000 2.0000
+ATOM 771 C THR 51 10.485 17.806 23.917 0.5500 1.7000
+ATOM 772 O THR 51 9.677 17.499 24.825 -0.5500 1.4000
+ATOM 773 N ASP 52 10.158 18.354 22.701 -0.4000 1.5000
+ATOM 774 H ASP 52 10.869 18.629 22.059 0.4000 1.0000
+ATOM 775 CA ASP 52 8.767 18.608 22.181 0.0000 2.0000
+ATOM 777 CB ASP 52 8.717 19.972 21.485 0.0000 2.0000
+ATOM 780 CG ASP 52 9.014 21.046 22.449 0.1000 1.7000
+ATOM 781 OD1 ASP 52 8.778 20.978 23.593 -0.5500 1.4000
+ATOM 782 OD2 ASP 52 9.531 22.065 21.923 -0.5500 1.4000
+ATOM 783 C ASP 52 8.451 17.463 21.198 0.5500 1.7000
+ATOM 784 O ASP 52 9.311 17.033 20.476 -0.5500 1.4000
+ATOM 785 N TYR 53 7.279 16.908 21.280 -0.4000 1.5000
+ATOM 786 H TYR 53 6.566 17.276 21.874 0.4000 1.0000
+ATOM 787 CA TYR 53 6.899 15.745 20.548 0.0000 2.0000
+ATOM 789 CB TYR 53 6.630 14.562 21.517 0.1250 2.0000
+ATOM 792 CG TYR 53 7.865 14.099 22.242 -0.1250 1.7000
+ATOM 793 CD1 TYR 53 8.335 14.742 23.399 -0.1250 1.7000
+ATOM 794 HD1 TYR 53 7.763 15.550 23.835 0.1250 1.0000
+ATOM 795 CE1 TYR 53 9.548 14.382 24.006 -0.1250 1.7000
+ATOM 796 HE1 TYR 53 9.949 14.966 24.821 0.1250 1.0000
+ATOM 797 CZ TYR 53 10.229 13.264 23.534 0.0550 1.7000
+ATOM 798 OH TYR 53 11.374 12.889 24.151 -0.4900 1.4000
+ATOM 799 HH TYR 53 11.665 12.069 23.746 0.4350 1.0000
+ATOM 800 CD2 TYR 53 8.618 13.027 21.749 -0.1250 1.7000
+ATOM 801 HD2 TYR 53 8.287 12.494 20.868 0.1250 1.0000
+ATOM 802 CE2 TYR 53 9.846 12.646 22.351 -0.1250 1.7000
+ATOM 803 HE2 TYR 53 10.469 11.904 21.874 0.1250 1.0000
+ATOM 804 C TYR 53 5.580 15.922 19.790 0.5500 1.7000
+ATOM 805 O TYR 53 4.554 16.399 20.326 -0.5500 1.4000
+ATOM 806 N GLY 54 5.598 15.446 18.516 -0.4000 1.5000
+ATOM 807 H GLY 54 6.440 15.142 18.072 0.4000 1.0000
+ATOM 808 CA GLY 54 4.390 15.347 17.710 0.0000 2.0000
+ATOM 811 C GLY 54 3.939 16.599 17.020 0.5500 1.7000
+ATOM 812 O GLY 54 4.535 17.621 17.017 -0.5500 1.4000
+ATOM 813 N ILE 55 2.748 16.458 16.496 -0.4000 1.5000
+ATOM 814 H ILE 55 2.215 15.627 16.643 0.4000 1.0000
+ATOM 815 CA ILE 55 2.096 17.435 15.686 0.0000 2.0000
+ATOM 817 CB ILE 55 0.838 16.805 15.068 0.0000 2.0000
+ATOM 819 CG2 ILE 55 -0.262 16.528 16.106 0.0000 2.0000
+ATOM 823 CG1 ILE 55 0.390 17.438 13.734 0.0000 2.0000
+ATOM 826 CD1 ILE 55 -0.353 16.483 12.846 0.0000 2.0000
+ATOM 830 C ILE 55 1.893 18.749 16.386 0.5500 1.7000
+ATOM 831 O ILE 55 1.904 19.805 15.761 -0.5500 1.4000
+ATOM 832 N LEU 56 1.765 18.677 17.706 -0.4000 1.5000
+ATOM 833 H LEU 56 1.782 17.836 18.243 0.4000 1.0000
+ATOM 834 CA LEU 56 1.584 19.877 18.488 0.0000 2.0000
+ATOM 836 CB LEU 56 0.216 19.957 19.205 0.0000 2.0000
+ATOM 839 CG LEU 56 -0.990 20.157 18.283 0.0000 2.0000
+ATOM 841 CD1 LEU 56 -2.255 19.795 19.036 0.0000 2.0000
+ATOM 845 CD2 LEU 56 -1.074 21.607 17.850 0.0000 2.0000
+ATOM 849 C LEU 56 2.735 20.173 19.390 0.5500 1.7000
+ATOM 850 O LEU 56 2.660 21.074 20.200 -0.5500 1.4000
+ATOM 851 N GLN 57 3.804 19.441 19.202 -0.4000 1.5000
+ATOM 852 H GLN 57 3.855 18.655 18.588 0.4000 1.0000
+ATOM 853 CA GLN 57 5.029 19.733 19.898 0.0000 2.0000
+ATOM 855 CB GLN 57 5.767 20.937 19.263 0.0000 2.0000
+ATOM 858 CG GLN 57 6.362 20.658 17.863 0.0000 2.0000
+ATOM 861 CD GLN 57 7.544 19.747 17.936 0.5500 1.7000
+ATOM 862 OE1 GLN 57 8.676 20.257 18.147 -0.5500 1.4000
+ATOM 863 NE2 GLN 57 7.279 18.413 17.746 -0.7800 1.5000
+ATOM 864 HE21 GLN 57 8.054 17.789 17.795 0.3900 1.0000
+ATOM 865 HE22 GLN 57 6.350 18.116 17.553 0.3900 1.0000
+ATOM 866 C GLN 57 4.883 19.918 21.451 0.5500 1.7000
+ATOM 867 O GLN 57 5.272 20.968 22.020 -0.5500 1.4000
+ATOM 868 N ILE 58 4.303 18.898 22.061 -0.4000 1.5000
+ATOM 869 H ILE 58 4.011 18.098 21.541 0.4000 1.0000
+ATOM 870 CA ILE 58 4.031 18.814 23.487 0.0000 2.0000
+ATOM 872 CB ILE 58 2.839 17.923 23.711 0.0000 2.0000
+ATOM 874 CG2 ILE 58 2.704 17.544 25.215 0.0000 2.0000
+ATOM 878 CG1 ILE 58 1.599 18.614 23.110 0.0000 2.0000
+ATOM 881 CD1 ILE 58 0.329 17.770 23.138 0.0000 2.0000
+ATOM 885 C ILE 58 5.301 18.482 24.282 0.5500 1.7000
+ATOM 886 O ILE 58 6.055 17.583 23.982 -0.5500 1.4000
+ATOM 887 N ASN 59 5.556 19.297 25.282 -0.4000 1.5000
+ATOM 888 H ASN 59 4.885 19.973 25.583 0.4000 1.0000
+ATOM 889 CA ASN 59 6.797 19.305 26.034 0.0000 2.0000
+ATOM 891 CB ASN 59 7.045 20.721 26.565 0.0000 2.0000
+ATOM 894 CG ASN 59 8.434 20.839 27.178 0.5500 1.7000
+ATOM 895 OD1 ASN 59 8.578 20.809 28.411 -0.5500 1.4000
+ATOM 896 ND2 ASN 59 9.469 20.939 26.342 -0.7800 1.5000
+ATOM 897 HD21 ASN 59 10.378 21.005 26.745 0.3900 1.0000
+ATOM 898 HD22 ASN 59 9.319 20.916 25.359 0.3900 1.0000
+ATOM 899 C ASN 59 6.893 18.239 27.099 0.5500 1.7000
+ATOM 900 O ASN 59 5.904 18.002 27.761 -0.5500 1.4000
+ATOM 901 N SER 60 8.096 17.590 27.218 -0.4000 1.5000
+ATOM 902 H SER 60 8.891 17.829 26.660 0.4000 1.0000
+ATOM 903 CA SER 60 8.333 16.496 28.162 0.0000 2.0000
+ATOM 905 CB SER 60 9.448 15.619 27.698 0.0000 2.0000
+ATOM 908 OG SER 60 10.642 16.390 27.790 -0.4900 1.4000
+ATOM 909 HG SER 60 11.383 15.776 27.710 0.4900 1.0000
+ATOM 910 C SER 60 8.586 17.015 29.647 0.5500 1.7000
+ATOM 911 O SER 60 8.559 16.218 30.620 -0.5500 1.4000
+ATOM 912 N ARG 61 8.806 18.347 29.787 -0.4000 1.5000
+ATOM 913 H ARG 61 8.858 18.974 29.013 0.4000 1.0000
+ATOM 914 CA ARG 61 8.981 18.933 31.125 0.0000 2.0000
+ATOM 916 CB ARG 61 9.507 20.347 31.068 0.0000 2.0000
+ATOM 919 CG ARG 61 9.259 21.125 32.338 0.0000 2.0000
+ATOM 922 CD ARG 61 10.511 21.648 33.063 0.3500 2.0000
+ATOM 925 NE ARG 61 11.777 21.523 32.353 -0.3500 1.5000
+ATOM 926 HE ARG 61 11.913 22.238 31.658 0.4500 1.0000
+ATOM 927 CZ ARG 61 12.722 20.587 32.539 0.3500 1.7000
+ATOM 928 NH1 ARG 61 12.610 19.570 33.413 -0.7000 1.5000
+ATOM 929 HH11 ARG 61 13.349 18.921 33.529 0.4000 1.0000
+ATOM 930 HH12 ARG 61 11.813 19.593 34.021 0.4000 1.0000
+ATOM 931 NH2 ARG 61 13.829 20.673 31.795 -0.7000 1.5000
+ATOM 932 HH21 ARG 61 14.510 19.956 31.839 0.4000 1.0000
+ATOM 933 HH22 ARG 61 13.830 21.349 31.070 0.4000 1.0000
+ATOM 934 C ARG 61 7.701 18.806 31.935 0.5500 1.7000
+ATOM 935 O ARG 61 7.730 18.363 33.063 -0.5500 1.4000
+ATOM 936 N TRP 62 6.542 19.071 31.329 -0.4000 1.5000
+ATOM 937 H TRP 62 6.473 19.360 30.377 0.4000 1.0000
+ATOM 938 CA TRP 62 5.279 18.955 32.026 0.0000 2.0000
+ATOM 940 CB TRP 62 4.455 20.234 31.875 0.1250 2.0000
+ATOM 943 CG TRP 62 5.346 21.376 31.920 -0.1250 1.7000
+ATOM 944 CD1 TRP 62 5.937 21.965 30.857 -0.1250 1.7000
+ATOM 945 HD1 TRP 62 5.768 21.708 29.820 0.1250 1.0000
+ATOM 946 NE1 TRP 62 6.753 22.970 31.303 -0.4000 1.5000
+ATOM 947 HE1 TRP 62 7.250 23.598 30.744 0.4000 1.0000
+ATOM 948 CE2 TRP 62 6.730 22.995 32.671 0.0000 1.7000
+ATOM 949 CD2 TRP 62 5.859 21.980 33.091 0.0000 1.7000
+ATOM 950 CE3 TRP 62 5.619 21.790 34.443 -0.1250 1.7000
+ATOM 951 HE3 TRP 62 4.953 21.016 34.801 0.1250 1.0000
+ATOM 952 CZ3 TRP 62 6.254 22.606 35.347 -0.1250 1.7000
+ATOM 953 HZ3 TRP 62 6.079 22.465 36.405 0.1250 1.0000
+ATOM 954 CZ2 TRP 62 7.373 23.823 33.582 -0.1250 1.7000
+ATOM 955 HZ2 TRP 62 8.045 24.610 33.276 0.1250 1.0000
+ATOM 956 CH2 TRP 62 7.122 23.609 34.923 -0.1250 1.7000
+ATOM 957 HH2 TRP 62 7.613 24.235 35.655 0.1250 1.0000
+ATOM 958 C TRP 62 4.281 17.916 31.682 0.5500 1.7000
+ATOM 959 O TRP 62 3.526 17.478 32.563 -0.5500 1.4000
+ATOM 960 N TRP 63 4.152 17.600 30.385 -0.4000 1.5000
+ATOM 961 H TRP 63 4.840 17.871 29.716 0.4000 1.0000
+ATOM 962 CA TRP 63 3.036 16.858 29.848 0.0000 2.0000
+ATOM 964 CB TRP 63 2.652 17.635 28.566 0.1250 2.0000
+ATOM 967 CG TRP 63 2.429 19.101 28.874 -0.1250 1.7000
+ATOM 968 CD1 TRP 63 3.223 20.140 28.615 -0.1250 1.7000
+ATOM 969 HD1 TRP 63 4.160 20.054 28.081 0.1250 1.0000
+ATOM 970 NE1 TRP 63 2.675 21.309 29.075 -0.4000 1.5000
+ATOM 971 HE1 TRP 63 3.006 22.210 28.896 0.4000 1.0000
+ATOM 972 CE2 TRP 63 1.567 21.028 29.780 0.0000 1.7000
+ATOM 973 CD2 TRP 63 1.364 19.632 29.695 0.0000 1.7000
+ATOM 974 CE3 TRP 63 0.230 19.055 30.324 -0.1250 1.7000
+ATOM 975 HE3 TRP 63 0.052 17.988 30.312 0.1250 1.0000
+ATOM 976 CZ3 TRP 63 -0.678 19.891 30.985 -0.1250 1.7000
+ATOM 977 HZ3 TRP 63 -1.564 19.464 31.434 0.1250 1.0000
+ATOM 978 CZ2 TRP 63 0.682 21.862 30.488 -0.1250 1.7000
+ATOM 979 HZ2 TRP 63 0.840 22.924 30.592 0.1250 1.0000
+ATOM 980 CH2 TRP 63 -0.421 21.271 31.057 -0.1250 1.7000
+ATOM 981 HH2 TRP 63 -1.112 21.916 31.582 0.1250 1.0000
+ATOM 982 C TRP 63 3.155 15.396 29.592 0.5500 1.7000
+ATOM 983 O TRP 63 2.183 14.725 29.581 -0.5500 1.4000
+ATOM 984 CB CYS 64 4.366 13.241 27.432 0.0000 2.0000
+ATOM 985 SG CYS 64 5.695 14.086 26.427 -0.2900 1.8500
+ATOM 986 N CYS 64 4.324 14.905 29.353 -0.4000 1.5000
+ATOM 987 H CYS 64 5.186 15.408 29.361 0.4000 1.0000
+ATOM 988 CA CYS 64 4.448 13.469 29.032 0.0000 2.0000
+ATOM 992 C CYS 64 5.785 12.968 29.569 0.5500 1.7000
+ATOM 993 O CYS 64 6.694 13.742 29.793 -0.5500 1.4000
+ATOM 994 N ASN 65 5.913 11.651 29.720 -0.4000 1.5000
+ATOM 995 H ASN 65 5.209 10.970 29.521 0.4000 1.0000
+ATOM 996 CA ASN 65 7.127 11.114 30.200 0.0000 2.0000
+ATOM 998 CB ASN 65 6.809 9.953 31.188 0.0000 2.0000
+ATOM 1001 CG ASN 65 8.120 9.322 31.715 0.5500 1.7000
+ATOM 1002 OD1 ASN 65 9.033 10.017 32.182 -0.5500 1.4000
+ATOM 1003 ND2 ASN 65 8.276 8.015 31.524 -0.7800 1.5000
+ATOM 1004 HD21 ASN 65 9.112 7.598 31.870 0.3900 1.0000
+ATOM 1005 HD22 ASN 65 7.560 7.488 31.078 0.3900 1.0000
+ATOM 1006 C ASN 65 7.999 10.547 29.073 0.5500 1.7000
+ATOM 1007 O ASN 65 7.529 9.623 28.435 -0.5500 1.4000
+ATOM 1008 N ASP 66 9.254 10.993 28.982 -0.4000 1.5000
+ATOM 1009 H ASP 66 9.680 11.703 29.537 0.4000 1.0000
+ATOM 1010 CA ASP 66 10.153 10.434 27.995 0.0000 2.0000
+ATOM 1012 CB ASP 66 10.641 11.448 26.948 0.0000 2.0000
+ATOM 1015 CG ASP 66 11.480 12.554 27.535 0.1000 1.7000
+ATOM 1016 OD1 ASP 66 11.787 12.613 28.717 -0.5500 1.4000
+ATOM 1017 OD2 ASP 66 11.850 13.432 26.659 -0.5500 1.4000
+ATOM 1018 C ASP 66 11.354 9.742 28.601 0.5500 1.7000
+ATOM 1019 O ASP 66 12.237 9.341 27.867 -0.5500 1.4000
+ATOM 1020 N GLY 67 11.395 9.644 29.920 -0.4000 1.5000
+ATOM 1021 H GLY 67 10.679 10.063 30.477 0.4000 1.0000
+ATOM 1022 CA GLY 67 12.449 8.941 30.665 0.0000 2.0000
+ATOM 1025 C GLY 67 13.738 9.677 30.697 0.5500 1.7000
+ATOM 1026 O GLY 67 14.726 9.165 31.164 -0.5500 1.4000
+ATOM 1027 N ARG 68 13.787 10.891 30.194 -0.4000 1.5000
+ATOM 1028 H ARG 68 13.048 11.428 29.793 0.4000 1.0000
+ATOM 1029 CA ARG 68 15.089 11.512 30.237 0.0000 2.0000
+ATOM 1031 CB ARG 68 15.872 11.277 28.959 0.0000 2.0000
+ATOM 1034 CG ARG 68 15.218 11.867 27.707 0.0000 2.0000
+ATOM 1037 CD ARG 68 16.251 12.103 26.592 0.3500 2.0000
+ATOM 1040 NE ARG 68 15.790 12.984 25.527 -0.3500 1.5000
+ATOM 1041 HE ARG 68 15.068 13.619 25.824 0.4500 1.0000
+ATOM 1042 CZ ARG 68 16.264 12.978 24.248 0.3500 1.7000
+ATOM 1043 NH1 ARG 68 17.253 12.102 23.926 -0.7000 1.5000
+ATOM 1044 HH11 ARG 68 17.637 12.089 23.013 0.4000 1.0000
+ATOM 1045 HH12 ARG 68 17.652 11.584 24.686 0.4000 1.0000
+ATOM 1046 NH2 ARG 68 15.787 13.865 23.293 -0.7000 1.5000
+ATOM 1047 HH21 ARG 68 16.083 13.784 22.352 0.4000 1.0000
+ATOM 1048 HH22 ARG 68 15.005 14.418 23.546 0.4000 1.0000
+ATOM 1049 C ARG 68 15.046 12.949 30.560 0.5500 1.7000
+ATOM 1050 O ARG 68 15.995 13.645 30.281 -0.5500 1.4000
+ATOM 1051 N THR 69 13.937 13.376 31.145 -0.4000 1.5000
+ATOM 1052 H THR 69 13.187 12.741 31.327 0.4000 1.0000
+ATOM 1053 CA THR 69 13.674 14.782 31.586 0.0000 2.0000
+ATOM 1055 CB THR 69 12.464 15.410 30.798 0.0000 2.0000
+ATOM 1057 OG1 THR 69 12.589 15.107 29.412 -0.4900 1.4000
+ATOM 1058 HG1 THR 69 11.832 15.525 28.989 0.4900 1.0000
+ATOM 1059 CG2 THR 69 12.392 16.932 30.990 0.0000 2.0000
+ATOM 1063 C THR 69 13.372 14.770 33.144 0.5500 1.7000
+ATOM 1064 O THR 69 12.260 14.526 33.618 -0.5500 1.4000
+ATOM 1065 N PRO 70 14.431 14.960 33.874 -0.2000 1.5000
+ATOM 1066 CD PRO 70 15.635 15.319 33.119 0.1000 2.0000
+ATOM 1069 CA PRO 70 14.563 14.964 35.315 0.1000 2.0000
+ATOM 1071 CB PRO 70 16.056 15.221 35.541 0.0000 2.0000
+ATOM 1074 CG PRO 70 16.728 15.203 34.148 0.0000 2.0000
+ATOM 1077 C PRO 70 13.654 16.003 35.904 0.5500 1.7000
+ATOM 1078 O PRO 70 13.699 17.188 35.594 -0.5500 1.4000
+ATOM 1079 N GLY 71 12.698 15.573 36.672 -0.4000 1.5000
+ATOM 1080 H GLY 71 12.497 14.648 36.992 0.4000 1.0000
+ATOM 1081 CA GLY 71 11.785 16.609 37.130 0.0000 2.0000
+ATOM 1084 C GLY 71 10.547 16.728 36.220 0.5500 1.7000
+ATOM 1085 O GLY 71 9.750 17.644 36.328 -0.5500 1.4000
+ATOM 1086 N SER 72 10.339 15.797 35.324 -0.4000 1.5000
+ATOM 1087 H SER 72 10.929 15.012 35.134 0.4000 1.0000
+ATOM 1088 CA SER 72 9.157 15.860 34.502 0.0000 2.0000
+ATOM 1090 CB SER 72 9.249 14.700 33.473 0.0000 2.0000
+ATOM 1093 OG SER 72 8.038 14.552 32.612 -0.4900 1.4000
+ATOM 1094 HG SER 72 8.280 13.971 31.880 0.4900 1.0000
+ATOM 1095 C SER 72 7.906 15.615 35.374 0.5500 1.7000
+ATOM 1096 O SER 72 7.914 14.715 36.197 -0.5500 1.4000
+ATOM 1097 N ARG 73 6.801 16.311 35.113 -0.4000 1.5000
+ATOM 1098 H ARG 73 6.787 17.033 34.425 0.4000 1.0000
+ATOM 1099 CA ARG 73 5.550 16.055 35.819 0.0000 2.0000
+ATOM 1101 CB ARG 73 4.830 17.322 36.128 0.0000 2.0000
+ATOM 1104 CG ARG 73 5.605 18.165 37.124 0.0000 2.0000
+ATOM 1107 CD ARG 73 4.864 19.471 37.396 0.3500 2.0000
+ATOM 1110 NE ARG 73 4.736 19.744 38.823 -0.3500 1.5000
+ATOM 1111 HE ARG 73 5.078 18.994 39.401 0.4500 1.0000
+ATOM 1112 CZ ARG 73 4.227 20.854 39.398 0.3500 1.7000
+ATOM 1113 NH1 ARG 73 3.742 21.891 38.705 -0.7000 1.5000
+ATOM 1114 HH11 ARG 73 3.402 22.695 39.172 0.4000 1.0000
+ATOM 1115 HH12 ARG 73 3.871 21.860 37.711 0.4000 1.0000
+ATOM 1116 NH2 ARG 73 4.215 20.930 40.739 -0.7000 1.5000
+ATOM 1117 HH21 ARG 73 3.770 21.693 41.186 0.4000 1.0000
+ATOM 1118 HH22 ARG 73 4.471 20.112 41.237 0.4000 1.0000
+ATOM 1119 C ARG 73 4.564 15.081 35.174 0.5500 1.7000
+ATOM 1120 O ARG 73 3.662 14.597 35.845 -0.5500 1.4000
+ATOM 1121 N ASN 74 4.668 14.781 33.896 -0.4000 1.5000
+ATOM 1122 H ASN 74 5.345 15.136 33.253 0.4000 1.0000
+ATOM 1123 CA ASN 74 3.715 13.833 33.313 0.0000 2.0000
+ATOM 1125 CB ASN 74 4.053 12.334 33.426 0.0000 2.0000
+ATOM 1128 CG ASN 74 3.479 11.413 32.309 0.5500 1.7000
+ATOM 1129 OD1 ASN 74 2.928 11.864 31.297 -0.5500 1.4000
+ATOM 1130 ND2 ASN 74 3.593 10.101 32.490 -0.7800 1.5000
+ATOM 1131 HD21 ASN 74 3.238 9.507 31.773 0.3900 1.0000
+ATOM 1132 HD22 ASN 74 4.046 9.748 33.302 0.3900 1.0000
+ATOM 1133 C ASN 74 2.194 14.147 33.501 0.5500 1.7000
+ATOM 1134 O ASN 74 1.355 13.278 33.697 -0.5500 1.4000
+ATOM 1135 N LEU 75 1.851 15.405 33.334 -0.4000 1.5000
+ATOM 1136 H LEU 75 2.461 16.166 33.122 0.4000 1.0000
+ATOM 1137 CA LEU 75 0.471 15.774 33.458 0.0000 2.0000
+ATOM 1139 CB LEU 75 0.245 17.277 33.466 0.0000 2.0000
+ATOM 1142 CG LEU 75 0.919 17.845 34.715 0.0000 2.0000
+ATOM 1144 CD1 LEU 75 0.889 19.358 34.725 0.0000 2.0000
+ATOM 1148 CD2 LEU 75 0.238 17.306 35.969 0.0000 2.0000
+ATOM 1152 C LEU 75 -0.505 15.089 32.565 0.5500 1.7000
+ATOM 1153 O LEU 75 -1.654 14.976 32.957 -0.5500 1.4000
+ATOM 1154 CB CYS 76 -1.094 14.295 28.984 0.0000 2.0000
+ATOM 1155 SG CYS 76 -1.329 16.050 28.713 -0.2900 1.8500
+ATOM 1156 N CYS 76 -0.146 14.663 31.359 -0.4000 1.5000
+ATOM 1157 H CYS 76 0.756 14.759 30.942 0.4000 1.0000
+ATOM 1158 CA CYS 76 -1.153 13.970 30.513 0.0000 2.0000
+ATOM 1162 C CYS 76 -1.137 12.463 30.738 0.5500 1.7000
+ATOM 1163 O CYS 76 -1.935 11.725 30.131 -0.5500 1.4000
+ATOM 1164 N ASN 77 -0.194 12.038 31.586 -0.4000 1.5000
+ATOM 1165 H ASN 77 0.494 12.608 32.034 0.4000 1.0000
+ATOM 1166 CA ASN 77 -0.117 10.607 31.926 0.0000 2.0000
+ATOM 1168 CB ASN 77 -1.421 10.174 32.620 0.0000 2.0000
+ATOM 1171 CG ASN 77 -1.361 8.783 33.215 0.5500 1.7000
+ATOM 1172 OD1 ASN 77 -2.358 8.042 33.188 -0.5500 1.4000
+ATOM 1173 ND2 ASN 77 -0.186 8.412 33.715 -0.7800 1.5000
+ATOM 1174 HD21 ASN 77 -0.122 7.496 34.101 0.3900 1.0000
+ATOM 1175 HD22 ASN 77 0.593 9.029 33.667 0.3900 1.0000
+ATOM 1176 C ASN 77 0.099 9.697 30.747 0.5500 1.7000
+ATOM 1177 O ASN 77 -0.626 8.715 30.538 -0.5500 1.4000
+ATOM 1178 N ILE 78 1.114 10.006 29.979 -0.4000 1.5000
+ATOM 1179 H ILE 78 1.752 10.765 30.093 0.4000 1.0000
+ATOM 1180 CA ILE 78 1.373 9.191 28.838 0.0000 2.0000
+ATOM 1182 CB ILE 78 0.764 9.855 27.598 0.0000 2.0000
+ATOM 1184 CG2 ILE 78 -0.461 9.195 26.985 0.0000 2.0000
+ATOM 1188 CG1 ILE 78 0.764 11.376 27.743 0.0000 2.0000
+ATOM 1191 CD1 ILE 78 0.735 12.094 26.406 0.0000 2.0000
+ATOM 1195 C ILE 78 2.873 9.258 28.499 0.5500 1.7000
+ATOM 1196 O ILE 78 3.568 10.265 28.718 -0.5500 1.4000
+ATOM 1197 N PRO 79 3.343 8.210 27.843 -0.2000 1.5000
+ATOM 1198 CD PRO 79 2.621 6.951 27.581 0.1000 2.0000
+ATOM 1201 CA PRO 79 4.715 8.229 27.362 0.1000 2.0000
+ATOM 1203 CB PRO 79 4.962 6.830 26.843 0.0000 2.0000
+ATOM 1206 CG PRO 79 3.631 6.096 26.844 0.0000 2.0000
+ATOM 1209 C PRO 79 4.738 9.234 26.187 0.5500 1.7000
+ATOM 1210 O PRO 79 3.762 9.304 25.359 -0.5500 1.4000
+ATOM 1211 SG CYS 80 7.251 12.847 26.592 -0.2900 1.8500
+ATOM 1212 CB CYS 80 7.126 11.894 25.061 0.0000 2.0000
+ATOM 1213 N CYS 80 5.798 10.020 26.078 -0.4000 1.5000
+ATOM 1214 H CYS 80 6.587 10.021 26.689 0.4000 1.0000
+ATOM 1215 CA CYS 80 5.870 11.003 24.969 0.0000 2.0000
+ATOM 1219 C CYS 80 5.782 10.359 23.546 0.5500 1.7000
+ATOM 1220 O CYS 80 5.284 10.950 22.568 -0.5500 1.4000
+ATOM 1221 N SER 81 6.259 9.115 23.442 -0.4000 1.5000
+ATOM 1222 H SER 81 6.646 8.573 24.188 0.4000 1.0000
+ATOM 1223 CA SER 81 6.242 8.432 22.154 0.0000 2.0000
+ATOM 1225 CB SER 81 6.995 7.111 22.234 0.0000 2.0000
+ATOM 1228 OG SER 81 6.295 6.245 23.119 -0.4900 1.4000
+ATOM 1229 HG SER 81 6.650 5.357 22.987 0.4900 1.0000
+ATOM 1230 C SER 81 4.815 8.223 21.687 0.5500 1.7000
+ATOM 1231 O SER 81 4.554 8.156 20.510 -0.5500 1.4000
+ATOM 1232 N ALA 82 3.857 8.169 22.598 -0.4000 1.5000
+ATOM 1233 H ALA 82 4.012 8.215 23.584 0.4000 1.0000
+ATOM 1234 CA ALA 82 2.452 8.033 22.185 0.0000 2.0000
+ATOM 1236 CB ALA 82 1.481 8.009 23.384 0.0000 2.0000
+ATOM 1240 C ALA 82 2.000 9.216 21.325 0.5500 1.7000
+ATOM 1241 O ALA 82 1.033 9.113 20.571 -0.5500 1.4000
+ATOM 1242 N LEU 83 2.659 10.349 21.528 -0.4000 1.5000
+ATOM 1243 H LEU 83 3.431 10.413 22.157 0.4000 1.0000
+ATOM 1244 CA LEU 83 2.329 11.589 20.867 0.0000 2.0000
+ATOM 1246 CB LEU 83 2.986 12.761 21.651 0.0000 2.0000
+ATOM 1249 CG LEU 83 2.370 12.966 23.055 0.0000 2.0000
+ATOM 1251 CD1 LEU 83 3.076 14.069 23.849 0.0000 2.0000
+ATOM 1255 CD2 LEU 83 0.843 13.174 22.965 0.0000 2.0000
+ATOM 1259 C LEU 83 2.834 11.627 19.385 0.5500 1.7000
+ATOM 1260 O LEU 83 2.626 12.620 18.685 -0.5500 1.4000
+ATOM 1261 N LEU 84 3.542 10.556 18.940 -0.4000 1.5000
+ATOM 1262 H LEU 84 3.702 9.737 19.488 0.4000 1.0000
+ATOM 1263 CA LEU 84 4.131 10.512 17.618 0.0000 2.0000
+ATOM 1265 CB LEU 84 5.630 10.044 17.645 0.0000 2.0000
+ATOM 1268 CG LEU 84 6.546 10.859 18.552 0.0000 2.0000
+ATOM 1270 CD1 LEU 84 7.978 10.414 18.359 0.0000 2.0000
+ATOM 1274 CD2 LEU 84 6.513 12.306 18.116 0.0000 2.0000
+ATOM 1278 C LEU 84 3.361 9.657 16.630 0.5500 1.7000
+ATOM 1279 O LEU 84 3.704 9.570 15.475 -0.5500 1.4000
+ATOM 1280 N SER 85 2.332 9.023 17.096 -0.4000 1.5000
+ATOM 1281 H SER 85 2.066 9.117 18.055 0.4000 1.0000
+ATOM 1282 CA SER 85 1.485 8.148 16.333 0.0000 2.0000
+ATOM 1284 CB SER 85 0.376 7.776 17.295 0.0000 2.0000
+ATOM 1287 OG SER 85 -0.373 6.761 16.741 -0.4900 1.4000
+ATOM 1288 HG SER 85 -0.919 6.394 17.447 0.4900 1.0000
+ATOM 1289 C SER 85 0.792 8.827 15.194 0.5500 1.7000
+ATOM 1290 O SER 85 0.519 10.007 15.280 -0.5500 1.4000
+ATOM 1291 N SER 86 0.371 8.039 14.186 -0.4000 1.5000
+ATOM 1292 H SER 86 0.586 7.063 14.170 0.4000 1.0000
+ATOM 1293 CA SER 86 -0.430 8.505 13.025 0.0000 2.0000
+ATOM 1295 CB SER 86 -0.584 7.358 12.026 0.0000 2.0000
+ATOM 1298 OG SER 86 0.687 7.146 11.467 -0.4900 1.4000
+ATOM 1299 HG SER 86 0.658 6.295 11.011 0.4900 1.0000
+ATOM 1300 C SER 86 -1.827 8.884 13.487 0.5500 1.7000
+ATOM 1301 O SER 86 -2.481 9.696 12.857 -0.5500 1.4000
+ATOM 1302 N ASP 87 -2.288 8.227 14.575 -0.4000 1.5000
+ATOM 1303 H ASP 87 -1.770 7.517 15.045 0.4000 1.0000
+ATOM 1304 CA ASP 87 -3.611 8.483 15.195 0.0000 2.0000
+ATOM 1306 CB ASP 87 -4.025 7.244 15.987 0.0000 2.0000
+ATOM 1309 CG ASP 87 -5.365 7.435 16.676 0.1000 1.7000
+ATOM 1310 OD1 ASP 87 -5.875 8.512 16.868 -0.5500 1.4000
+ATOM 1311 OD2 ASP 87 -5.952 6.315 17.005 -0.5500 1.4000
+ATOM 1312 C ASP 87 -3.426 9.673 16.162 0.5500 1.7000
+ATOM 1313 O ASP 87 -2.640 9.585 17.147 -0.5500 1.4000
+ATOM 1314 N ILE 88 -4.037 10.803 15.879 -0.4000 1.5000
+ATOM 1315 H ILE 88 -4.691 10.978 15.146 0.4000 1.0000
+ATOM 1316 CA ILE 88 -3.749 11.974 16.722 0.0000 2.0000
+ATOM 1318 CB ILE 88 -4.014 13.293 15.954 0.0000 2.0000
+ATOM 1320 CG2 ILE 88 -3.104 13.384 14.694 0.0000 2.0000
+ATOM 1324 CG1 ILE 88 -5.565 13.392 15.634 0.0000 2.0000
+ATOM 1327 CD1 ILE 88 -6.065 14.738 15.196 0.0000 2.0000
+ATOM 1331 C ILE 88 -4.490 12.067 18.055 0.5500 1.7000
+ATOM 1332 O ILE 88 -4.393 13.081 18.780 -0.5500 1.4000
+ATOM 1333 N THR 89 -5.257 11.069 18.381 -0.4000 1.5000
+ATOM 1334 H THR 89 -5.352 10.229 17.848 0.4000 1.0000
+ATOM 1335 CA THR 89 -6.058 11.103 19.584 0.0000 2.0000
+ATOM 1337 CB THR 89 -6.717 9.735 19.716 0.0000 2.0000
+ATOM 1339 OG1 THR 89 -7.492 9.539 18.564 -0.4900 1.4000
+ATOM 1340 HG1 THR 89 -7.905 8.676 18.677 0.4900 1.0000
+ATOM 1341 CG2 THR 89 -7.642 9.724 20.953 0.0000 2.0000
+ATOM 1345 C THR 89 -5.326 11.520 20.907 0.5500 1.7000
+ATOM 1346 O THR 89 -5.777 12.403 21.614 -0.5500 1.4000
+ATOM 1347 N ALA 90 -4.186 10.900 21.216 -0.4000 1.5000
+ATOM 1348 H ALA 90 -3.753 10.190 20.661 0.4000 1.0000
+ATOM 1349 CA ALA 90 -3.483 11.250 22.444 0.0000 2.0000
+ATOM 1351 CB ALA 90 -2.331 10.290 22.751 0.0000 2.0000
+ATOM 1355 C ALA 90 -2.971 12.685 22.412 0.5500 1.7000
+ATOM 1356 O ALA 90 -2.981 13.344 23.413 -0.5500 1.4000
+ATOM 1357 N SER 91 -2.504 13.185 21.257 -0.4000 1.5000
+ATOM 1358 H SER 91 -2.444 12.672 20.401 0.4000 1.0000
+ATOM 1359 CA SER 91 -2.032 14.567 21.163 0.0000 2.0000
+ATOM 1361 CB SER 91 -1.445 14.870 19.783 0.0000 2.0000
+ATOM 1364 OG SER 91 -0.111 14.402 19.670 -0.4900 1.4000
+ATOM 1365 HG SER 91 0.117 14.419 18.732 0.4900 1.0000
+ATOM 1366 C SER 91 -3.155 15.522 21.418 0.5500 1.7000
+ATOM 1367 O SER 91 -3.033 16.547 22.059 -0.5500 1.4000
+ATOM 1368 N VAL 92 -4.289 15.234 20.839 -0.4000 1.5000
+ATOM 1369 H VAL 92 -4.450 14.436 20.264 0.4000 1.0000
+ATOM 1370 CA VAL 92 -5.449 16.101 21.004 0.0000 2.0000
+ATOM 1372 CB VAL 92 -6.523 15.597 19.994 0.0000 2.0000
+ATOM 1374 CG1 VAL 92 -7.936 16.117 20.303 0.0000 2.0000
+ATOM 1378 CG2 VAL 92 -6.110 15.987 18.555 0.0000 2.0000
+ATOM 1382 C VAL 92 -5.938 16.148 22.488 0.5500 1.7000
+ATOM 1383 O VAL 92 -6.254 17.195 23.018 -0.5500 1.4000
+ATOM 1384 N ASN 93 -6.047 14.973 23.140 -0.4000 1.5000
+ATOM 1385 H ASN 93 -5.817 14.101 22.709 0.4000 1.0000
+ATOM 1386 CA ASN 93 -6.511 14.862 24.536 0.0000 2.0000
+ATOM 1388 CB ASN 93 -6.580 13.395 24.989 0.0000 2.0000
+ATOM 1391 CG ASN 93 -7.781 12.668 24.406 0.5500 1.7000
+ATOM 1392 OD1 ASN 93 -7.842 11.422 24.426 -0.5500 1.4000
+ATOM 1393 ND2 ASN 93 -8.682 13.436 23.835 -0.7800 1.5000
+ATOM 1394 HD21 ASN 93 -9.487 12.991 23.453 0.3900 1.0000
+ATOM 1395 HD22 ASN 93 -8.560 14.423 23.823 0.3900 1.0000
+ATOM 1396 C ASN 93 -5.602 15.647 25.472 0.5500 1.7000
+ATOM 1397 O ASN 93 -6.049 16.390 26.310 -0.5500 1.4000
+ATOM 1398 SG CYS 94 -0.613 16.312 26.762 -0.2900 1.8500
+ATOM 1399 CB CYS 94 -1.875 15.620 25.709 0.0000 2.0000
+ATOM 1400 N CYS 94 -4.284 15.477 25.249 -0.4000 1.5000
+ATOM 1401 H CYS 94 -3.940 14.849 24.554 0.4000 1.0000
+ATOM 1402 CA CYS 94 -3.267 16.178 25.984 0.0000 2.0000
+ATOM 1406 C CYS 94 -3.353 17.649 25.690 0.5500 1.7000
+ATOM 1407 O CYS 94 -3.298 18.462 26.598 -0.5500 1.4000
+ATOM 1408 N ALA 95 -3.546 18.041 24.407 -0.4000 1.5000
+ATOM 1409 H ALA 95 -3.624 17.450 23.605 0.4000 1.0000
+ATOM 1410 CA ALA 95 -3.656 19.481 24.142 0.0000 2.0000
+ATOM 1412 CB ALA 95 -3.774 19.698 22.627 0.0000 2.0000
+ATOM 1416 C ALA 95 -4.864 20.156 24.849 0.5500 1.7000
+ATOM 1417 O ALA 95 -4.867 21.353 25.215 -0.5500 1.4000
+ATOM 1418 N LYS 96 -5.932 19.405 24.966 -0.4000 1.5000
+ATOM 1419 H LYS 96 -6.007 18.463 24.644 0.4000 1.0000
+ATOM 1420 CA LYS 96 -7.108 19.927 25.596 0.0000 2.0000
+ATOM 1422 CB LYS 96 -8.195 18.868 25.472 0.0000 2.0000
+ATOM 1425 CG LYS 96 -8.927 18.820 24.137 0.0000 2.0000
+ATOM 1428 CD LYS 96 -9.976 17.699 24.147 0.0000 2.0000
+ATOM 1431 CE LYS 96 -10.973 17.784 22.960 0.3300 2.0000
+ATOM 1434 NZ LYS 96 -11.641 16.485 22.720 -0.3200 1.5000
+ATOM 1435 HZ1 LYS 96 -12.304 16.567 21.922 0.3300 1.0000
+ATOM 1436 HZ2 LYS 96 -10.926 15.762 22.502 0.3300 1.0000
+ATOM 1437 HZ3 LYS 96 -12.163 16.202 23.574 0.3300 1.0000
+ATOM 1438 C LYS 96 -6.804 20.229 27.091 0.5500 1.7000
+ATOM 1439 O LYS 96 -7.271 21.199 27.627 -0.5500 1.4000
+ATOM 1440 N LYS 97 -5.944 19.447 27.750 -0.4000 1.5000
+ATOM 1441 H LYS 97 -5.526 18.643 27.329 0.4000 1.0000
+ATOM 1442 CA LYS 97 -5.538 19.706 29.158 0.0000 2.0000
+ATOM 1444 CB LYS 97 -4.710 18.544 29.689 0.0000 2.0000
+ATOM 1447 CG LYS 97 -5.493 17.342 30.140 0.0000 2.0000
+ATOM 1450 CD LYS 97 -6.434 17.637 31.297 0.0000 2.0000
+ATOM 1453 CE LYS 97 -7.073 16.369 31.886 0.3300 2.0000
+ATOM 1456 NZ LYS 97 -8.523 16.232 31.620 -0.3200 1.5000
+ATOM 1457 HZ1 LYS 97 -8.882 15.354 32.046 0.3300 1.0000
+ATOM 1458 HZ2 LYS 97 -9.029 17.045 32.026 0.3300 1.0000
+ATOM 1459 HZ3 LYS 97 -8.685 16.207 30.593 0.3300 1.0000
+ATOM 1460 C LYS 97 -4.672 20.981 29.209 0.5500 1.7000
+ATOM 1461 O LYS 97 -4.809 21.878 30.014 -0.5500 1.4000
+ATOM 1462 N ILE 98 -3.760 21.072 28.264 -0.4000 1.5000
+ATOM 1463 H ILE 98 -3.627 20.377 27.560 0.4000 1.0000
+ATOM 1464 CA ILE 98 -2.856 22.204 28.161 0.0000 2.0000
+ATOM 1466 CB ILE 98 -1.778 22.026 27.022 0.0000 2.0000
+ATOM 1468 CG2 ILE 98 -0.932 23.292 26.811 0.0000 2.0000
+ATOM 1472 CG1 ILE 98 -0.899 20.798 27.234 0.0000 2.0000
+ATOM 1475 CD1 ILE 98 -0.035 20.440 26.059 0.0000 2.0000
+ATOM 1479 C ILE 98 -3.607 23.536 27.991 0.5500 1.7000
+ATOM 1480 O ILE 98 -3.322 24.532 28.701 -0.5500 1.4000
+ATOM 1481 N VAL 99 -4.497 23.570 26.973 -0.4000 1.5000
+ATOM 1482 H VAL 99 -4.742 22.797 26.394 0.4000 1.0000
+ATOM 1483 CA VAL 99 -5.194 24.822 26.643 0.0000 2.0000
+ATOM 1485 CB VAL 99 -5.863 24.788 25.223 0.0000 2.0000
+ATOM 1487 CG1 VAL 99 -7.102 23.930 25.230 0.0000 2.0000
+ATOM 1491 CG2 VAL 99 -6.203 26.159 24.648 0.0000 2.0000
+ATOM 1495 C VAL 99 -6.158 25.244 27.757 0.5500 1.7000
+ATOM 1496 O VAL 99 -6.529 26.431 27.844 -0.5500 1.4000
+ATOM 1497 N SER 100 -6.529 24.274 28.623 -0.4000 1.5000
+ATOM 1498 H SER 100 -6.212 23.326 28.589 0.4000 1.0000
+ATOM 1499 CA SER 100 -7.469 24.559 29.728 0.0000 2.0000
+ATOM 1501 CB SER 100 -8.109 23.250 30.148 0.0000 2.0000
+ATOM 1504 OG SER 100 -9.019 22.837 29.120 -0.4900 1.4000
+ATOM 1505 HG SER 100 -9.242 21.914 29.293 0.4900 1.0000
+ATOM 1506 C SER 100 -6.810 25.233 30.952 0.5500 1.7000
+ATOM 1507 O SER 100 -7.460 25.872 31.759 -0.5500 1.4000
+ATOM 1508 N ASP 101 -5.495 25.061 30.981 -0.4000 1.5000
+ATOM 1509 H ASP 101 -5.119 24.600 30.181 0.4000 1.0000
+ATOM 1510 CA ASP 101 -4.485 25.414 31.955 0.0000 2.0000
+ATOM 1512 CB ASP 101 -3.173 24.648 31.624 0.0000 2.0000
+ATOM 1515 CG ASP 101 -2.133 24.566 32.715 0.1000 1.7000
+ATOM 1516 OD1 ASP 101 -2.482 23.821 33.747 -0.5500 1.4000
+ATOM 1517 OD2 ASP 101 -1.045 25.095 32.609 -0.5500 1.4000
+ATOM 1518 C ASP 101 -4.239 26.879 32.265 0.5500 1.7000
+ATOM 1519 O ASP 101 -3.422 27.194 33.137 -0.5500 1.4000
+ATOM 1520 N GLY 102 -4.876 27.820 31.617 -0.4000 1.5000
+ATOM 1521 H GLY 102 -5.543 27.784 30.874 0.4000 1.0000
+ATOM 1522 CA GLY 102 -4.525 29.170 32.093 0.0000 2.0000
+ATOM 1525 C GLY 102 -4.082 30.192 31.049 0.5500 1.7000
+ATOM 1526 O GLY 102 -4.713 31.264 30.990 -0.5500 1.4000
+ATOM 1527 N ASN 103 -2.979 29.915 30.284 -0.4000 1.5000
+ATOM 1528 H ASN 103 -2.397 29.106 30.357 0.4000 1.0000
+ATOM 1529 CA ASN 103 -2.573 30.864 29.246 0.0000 2.0000
+ATOM 1531 CB ASN 103 -1.070 31.114 29.177 0.0000 2.0000
+ATOM 1534 CG ASN 103 -0.638 31.476 30.587 0.5500 1.7000
+ATOM 1535 OD1 ASN 103 0.384 30.993 31.105 -0.5500 1.4000
+ATOM 1536 ND2 ASN 103 -1.509 32.224 31.271 -0.7800 1.5000
+ATOM 1537 HD21 ASN 103 -1.255 32.491 32.197 0.3900 1.0000
+ATOM 1538 HD22 ASN 103 -2.358 32.517 30.843 0.3900 1.0000
+ATOM 1539 C ASN 103 -3.176 30.497 27.876 0.5500 1.7000
+ATOM 1540 O ASN 103 -2.905 31.106 26.860 -0.5500 1.4000
+ATOM 1541 N GLY 104 -4.070 29.522 27.865 -0.4000 1.5000
+ATOM 1542 H GLY 104 -4.346 29.002 28.673 0.4000 1.0000
+ATOM 1543 CA GLY 104 -4.733 29.138 26.601 0.0000 2.0000
+ATOM 1546 C GLY 104 -3.725 28.668 25.570 0.5500 1.7000
+ATOM 1547 O GLY 104 -2.766 27.947 25.892 -0.5500 1.4000
+ATOM 1548 N MET 105 -3.906 29.119 24.313 -0.4000 1.5000
+ATOM 1549 H MET 105 -4.625 29.756 24.041 0.4000 1.0000
+ATOM 1550 CA MET 105 -3.014 28.684 23.198 0.0000 2.0000
+ATOM 1552 CB MET 105 -3.739 28.882 21.838 0.0000 2.0000
+ATOM 1555 CG MET 105 -4.790 27.788 21.646 0.2650 2.0000
+ATOM 1558 SD MET 105 -5.184 27.455 19.852 -0.5300 1.8500
+ATOM 1559 CE MET 105 -3.617 26.757 19.326 0.2650 2.0000
+ATOM 1563 C MET 105 -1.637 29.372 23.232 0.5500 1.7000
+ATOM 1564 O MET 105 -0.727 29.013 22.506 -0.5500 1.4000
+ATOM 1565 N ASN 106 -1.509 30.373 24.105 -0.4000 1.5000
+ATOM 1566 H ASN 106 -2.244 30.719 24.687 0.4000 1.0000
+ATOM 1567 CA ASN 106 -0.270 31.037 24.269 0.0000 2.0000
+ATOM 1569 CB ASN 106 -0.396 32.190 25.241 0.0000 2.0000
+ATOM 1572 CG ASN 106 -1.239 33.309 24.682 0.5500 1.7000
+ATOM 1573 OD1 ASN 106 -0.864 33.972 23.658 -0.5500 1.4000
+ATOM 1574 ND2 ASN 106 -2.372 33.492 25.355 -0.7800 1.5000
+ATOM 1575 HD21 ASN 106 -2.985 34.209 25.034 0.3900 1.0000
+ATOM 1576 HD22 ASN 106 -2.593 32.905 26.127 0.3900 1.0000
+ATOM 1577 C ASN 106 0.809 30.046 24.765 0.5500 1.7000
+ATOM 1578 O ASN 106 2.030 30.336 24.608 -0.5500 1.4000
+ATOM 1579 N ALA 107 0.360 28.870 25.250 -0.4000 1.5000
+ATOM 1580 H ALA 107 -0.603 28.635 25.379 0.4000 1.0000
+ATOM 1581 CA ALA 107 1.308 27.840 25.625 0.0000 2.0000
+ATOM 1583 CB ALA 107 0.585 26.599 26.143 0.0000 2.0000
+ATOM 1587 C ALA 107 2.113 27.450 24.395 0.5500 1.7000
+ATOM 1588 O ALA 107 3.191 26.948 24.511 -0.5500 1.4000
+ATOM 1589 N TRP 108 1.577 27.639 23.205 -0.4000 1.5000
+ATOM 1590 H TRP 108 0.668 28.024 23.066 0.4000 1.0000
+ATOM 1591 CA TRP 108 2.303 27.285 21.966 0.0000 2.0000
+ATOM 1593 CB TRP 108 1.398 26.569 20.912 0.1250 2.0000
+ATOM 1596 CG TRP 108 1.005 25.176 21.256 -0.1250 1.7000
+ATOM 1597 CD1 TRP 108 1.760 24.069 21.021 -0.1250 1.7000
+ATOM 1598 HD1 TRP 108 2.741 24.087 20.565 0.1250 1.0000
+ATOM 1599 NE1 TRP 108 1.131 22.972 21.471 -0.4000 1.5000
+ATOM 1600 HE1 TRP 108 1.479 22.061 21.427 0.4000 1.0000
+ATOM 1601 CE2 TRP 108 -0.048 23.321 22.045 0.0000 1.7000
+ATOM 1602 CD2 TRP 108 -0.146 24.722 21.926 0.0000 1.7000
+ATOM 1603 CE3 TRP 108 -1.256 25.348 22.436 -0.1250 1.7000
+ATOM 1604 HE3 TRP 108 -1.398 26.417 22.351 0.1250 1.0000
+ATOM 1605 CZ3 TRP 108 -2.220 24.549 23.074 -0.1250 1.7000
+ATOM 1606 HZ3 TRP 108 -3.057 25.020 23.570 0.1250 1.0000
+ATOM 1607 CZ2 TRP 108 -1.038 22.520 22.626 -0.1250 1.7000
+ATOM 1608 HZ2 TRP 108 -0.927 21.449 22.703 0.1250 1.0000
+ATOM 1609 CH2 TRP 108 -2.156 23.123 23.101 -0.1250 1.7000
+ATOM 1610 HH2 TRP 108 -2.990 22.559 23.494 0.1250 1.0000
+ATOM 1611 C TRP 108 2.970 28.504 21.404 0.5500 1.7000
+ATOM 1612 O TRP 108 2.312 29.428 20.865 -0.5500 1.4000
+ATOM 1613 N VAL 109 4.320 28.523 21.508 -0.4000 1.5000
+ATOM 1614 H VAL 109 4.892 27.800 21.886 0.4000 1.0000
+ATOM 1615 CA VAL 109 5.046 29.672 21.044 0.0000 2.0000
+ATOM 1617 CB VAL 109 6.549 29.491 21.342 0.0000 2.0000
+ATOM 1619 CG1 VAL 109 7.068 28.242 20.605 0.0000 2.0000
+ATOM 1623 CG2 VAL 109 7.327 30.751 20.898 0.0000 2.0000
+ATOM 1627 C VAL 109 4.800 30.025 19.545 0.5500 1.7000
+ATOM 1628 O VAL 109 4.617 31.199 19.228 -0.5500 1.4000
+ATOM 1629 N ALA 110 4.761 28.998 18.662 -0.4000 1.5000
+ATOM 1630 H ALA 110 4.893 28.034 18.892 0.4000 1.0000
+ATOM 1631 CA ALA 110 4.506 29.281 17.232 0.0000 2.0000
+ATOM 1633 CB ALA 110 4.783 28.117 16.262 0.0000 2.0000
+ATOM 1637 C ALA 110 3.122 29.845 17.031 0.5500 1.7000
+ATOM 1638 O ALA 110 2.902 30.659 16.125 -0.5500 1.4000
+ATOM 1639 N TRP 111 2.190 29.398 17.892 -0.4000 1.5000
+ATOM 1640 H TRP 111 2.342 28.734 18.621 0.4000 1.0000
+ATOM 1641 CA TRP 111 0.821 29.901 17.789 0.0000 2.0000
+ATOM 1643 CB TRP 111 -0.240 29.136 18.618 0.1250 2.0000
+ATOM 1646 CG TRP 111 -1.589 29.763 18.461 -0.1250 1.7000
+ATOM 1647 CD1 TRP 111 -2.510 29.517 17.447 -0.1250 1.7000
+ATOM 1648 HD1 TRP 111 -2.366 28.775 16.673 0.1250 1.0000
+ATOM 1649 NE1 TRP 111 -3.642 30.322 17.597 -0.4000 1.5000
+ATOM 1650 HE1 TRP 111 -4.441 30.331 17.035 0.4000 1.0000
+ATOM 1651 CE2 TRP 111 -3.471 31.090 18.728 0.0000 1.7000
+ATOM 1652 CD2 TRP 111 -2.190 30.781 19.295 0.0000 1.7000
+ATOM 1653 CE3 TRP 111 -1.805 31.432 20.511 -0.1250 1.7000
+ATOM 1654 HE3 TRP 111 -0.870 31.209 21.006 0.1250 1.0000
+ATOM 1655 CZ3 TRP 111 -2.658 32.382 21.061 -0.1250 1.7000
+ATOM 1656 HZ3 TRP 111 -2.354 32.919 21.949 0.1250 1.0000
+ATOM 1657 CZ2 TRP 111 -4.306 32.057 19.314 -0.1250 1.7000
+ATOM 1658 HZ2 TRP 111 -5.248 32.324 18.860 0.1250 1.0000
+ATOM 1659 CH2 TRP 111 -3.906 32.666 20.489 -0.1250 1.7000
+ATOM 1660 HH2 TRP 111 -4.566 33.373 20.972 0.1250 1.0000
+ATOM 1661 C TRP 111 0.815 31.399 18.100 0.5500 1.7000
+ATOM 1662 O TRP 111 0.249 32.308 17.369 -0.5500 1.4000
+ATOM 1663 N ARG 112 1.497 31.701 19.218 -0.4000 1.5000
+ATOM 1664 H ARG 112 1.992 31.044 19.782 0.4000 1.0000
+ATOM 1665 CA ARG 112 1.527 33.107 19.659 0.0000 2.0000
+ATOM 1667 CB ARG 112 2.215 33.175 21.040 0.0000 2.0000
+ATOM 1670 CG ARG 112 2.053 34.513 21.722 0.0000 2.0000
+ATOM 1673 CD ARG 112 2.813 34.593 23.056 0.3500 2.0000
+ATOM 1676 NE ARG 112 3.479 33.351 23.413 -0.3500 1.5000
+ATOM 1677 HE ARG 112 2.850 32.568 23.474 0.4500 1.0000
+ATOM 1678 CZ ARG 112 4.785 33.247 23.639 0.3500 1.7000
+ATOM 1679 NH1 ARG 112 5.612 34.286 23.535 -0.7000 1.5000
+ATOM 1680 HH11 ARG 112 6.584 34.173 23.685 0.4000 1.0000
+ATOM 1681 HH12 ARG 112 5.218 35.132 23.170 0.4000 1.0000
+ATOM 1682 NH2 ARG 112 5.274 32.058 23.981 -0.7000 1.5000
+ATOM 1683 HH21 ARG 112 6.226 31.971 24.239 0.4000 1.0000
+ATOM 1684 HH22 ARG 112 4.617 31.340 24.167 0.4000 1.0000
+ATOM 1685 C ARG 112 2.221 34.013 18.630 0.5500 1.7000
+ATOM 1686 O ARG 112 1.746 35.118 18.330 -0.5500 1.4000
+ATOM 1687 N ASN 113 3.331 33.501 18.078 -0.4000 1.5000
+ATOM 1688 H ASN 113 3.680 32.581 18.253 0.4000 1.0000
+ATOM 1689 CA ASN 113 4.132 34.283 17.152 0.0000 2.0000
+ATOM 1691 CB ASN 113 5.657 33.938 17.244 0.0000 2.0000
+ATOM 1694 CG ASN 113 6.192 34.297 18.636 0.5500 1.7000
+ATOM 1695 OD1 ASN 113 5.714 35.228 19.278 -0.5500 1.4000
+ATOM 1696 ND2 ASN 113 7.179 33.595 19.091 -0.7800 1.5000
+ATOM 1697 HD21 ASN 113 7.520 33.820 20.000 0.3900 1.0000
+ATOM 1698 HD22 ASN 113 7.548 32.845 18.551 0.3900 1.0000
+ATOM 1699 C ASN 113 3.657 34.303 15.695 0.5500 1.7000
+ATOM 1700 O ASN 113 3.919 35.261 14.974 -0.5500 1.4000
+ATOM 1701 N ARG 114 2.964 33.273 15.287 -0.4000 1.5000
+ATOM 1702 H ARG 114 2.654 32.553 15.903 0.4000 1.0000
+ATOM 1703 CA ARG 114 2.604 33.129 13.873 0.0000 2.0000
+ATOM 1705 CB ARG 114 3.309 31.830 13.395 0.0000 2.0000
+ATOM 1708 CG ARG 114 4.766 31.877 13.898 0.0000 2.0000
+ATOM 1711 CD ARG 114 5.833 31.132 13.125 0.3500 2.0000
+ATOM 1714 NE ARG 114 5.898 31.278 11.660 -0.3500 1.5000
+ATOM 1715 HE ARG 114 5.356 32.053 11.315 0.4500 1.0000
+ATOM 1716 CZ ARG 114 6.631 30.413 10.970 0.3500 1.7000
+ATOM 1717 NH1 ARG 114 7.271 29.439 11.649 -0.7000 1.5000
+ATOM 1718 HH11 ARG 114 7.848 28.789 11.174 0.4000 1.0000
+ATOM 1719 HH12 ARG 114 7.238 29.499 12.649 0.4000 1.0000
+ATOM 1720 NH2 ARG 114 6.744 30.477 9.659 -0.7000 1.5000
+ATOM 1721 HH21 ARG 114 7.228 29.765 9.170 0.4000 1.0000
+ATOM 1722 HH22 ARG 114 6.160 31.127 9.190 0.4000 1.0000
+ATOM 1723 C ARG 114 1.171 33.002 13.552 0.5500 1.7000
+ATOM 1724 O ARG 114 0.827 33.118 12.375 -0.5500 1.4000
+ATOM 1725 SG CYS 115 -0.553 29.849 14.022 -0.2900 1.8500
+ATOM 1726 CB CYS 115 -1.488 31.114 14.872 0.0000 2.0000
+ATOM 1727 N CYS 115 0.351 32.723 14.572 -0.4000 1.5000
+ATOM 1728 H CYS 115 0.629 32.659 15.529 0.4000 1.0000
+ATOM 1729 CA CYS 115 -1.055 32.487 14.333 0.0000 2.0000
+ATOM 1733 C CYS 115 -1.937 33.541 14.914 0.5500 1.7000
+ATOM 1734 O CYS 115 -2.914 34.024 14.264 -0.5500 1.4000
+ATOM 1735 N LYS 116 -1.630 33.796 16.196 -0.4000 1.5000
+ATOM 1736 H LYS 116 -0.871 33.354 16.671 0.4000 1.0000
+ATOM 1737 CA LYS 116 -2.372 34.723 16.976 0.0000 2.0000
+ATOM 1739 CB LYS 116 -1.716 34.948 18.335 0.0000 2.0000
+ATOM 1742 CG LYS 116 -2.557 35.791 19.284 0.0000 2.0000
+ATOM 1745 CD LYS 116 -1.809 35.938 20.635 0.0000 2.0000
+ATOM 1748 CE LYS 116 -2.607 36.597 21.773 0.3300 2.0000
+ATOM 1751 NZ LYS 116 -1.889 36.524 23.073 -0.3200 1.5000
+ATOM 1752 HZ1 LYS 116 -2.455 36.979 23.818 0.3300 1.0000
+ATOM 1753 HZ2 LYS 116 -1.725 35.528 23.323 0.3300 1.0000
+ATOM 1754 HZ3 LYS 116 -0.974 37.011 22.990 0.3300 1.0000
+ATOM 1755 C LYS 116 -2.562 36.032 16.228 0.5500 1.7000
+ATOM 1756 O LYS 116 -1.583 36.599 15.729 -0.5500 1.4000
+ATOM 1757 N GLY 117 -3.862 36.462 16.131 -0.4000 1.5000
+ATOM 1758 H GLY 117 -4.630 35.932 16.488 0.4000 1.0000
+ATOM 1759 CA GLY 117 -4.213 37.737 15.493 0.0000 2.0000
+ATOM 1762 C GLY 117 -4.091 37.759 13.972 0.5500 1.7000
+ATOM 1763 O GLY 117 -4.044 38.799 13.371 -0.5500 1.4000
+ATOM 1764 N THR 118 -4.019 36.612 13.340 -0.4000 1.5000
+ATOM 1765 H THR 118 -4.013 35.724 13.798 0.4000 1.0000
+ATOM 1766 CA THR 118 -3.940 36.537 11.885 0.0000 2.0000
+ATOM 1768 CB THR 118 -2.747 35.680 11.439 0.0000 2.0000
+ATOM 1770 OG1 THR 118 -3.060 34.321 11.639 -0.4900 1.4000
+ATOM 1771 HG1 THR 118 -2.279 33.833 11.356 0.4900 1.0000
+ATOM 1772 CG2 THR 118 -1.455 36.072 12.193 0.0000 2.0000
+ATOM 1776 C THR 118 -5.285 35.977 11.407 0.5500 1.7000
+ATOM 1777 O THR 118 -6.080 35.563 12.249 -0.5500 1.4000
+ATOM 1778 N ASP 119 -5.573 35.973 10.102 -0.4000 1.5000
+ATOM 1779 H ASP 119 -5.001 36.325 9.366 0.4000 1.0000
+ATOM 1780 CA ASP 119 -6.848 35.408 9.620 0.0000 2.0000
+ATOM 1782 CB ASP 119 -7.228 35.933 8.234 0.0000 2.0000
+ATOM 1785 CG ASP 119 -8.359 35.154 7.625 0.1000 1.7000
+ATOM 1786 OD1 ASP 119 -9.168 34.529 8.288 -0.5500 1.4000
+ATOM 1787 OD2 ASP 119 -8.349 35.190 6.315 -0.5500 1.4000
+ATOM 1788 C ASP 119 -6.693 33.892 9.567 0.5500 1.7000
+ATOM 1789 O ASP 119 -6.430 33.280 8.509 -0.5500 1.4000
+ATOM 1790 N VAL 120 -6.836 33.291 10.750 -0.4000 1.5000
+ATOM 1791 H VAL 120 -7.079 33.760 11.595 0.4000 1.0000
+ATOM 1792 CA VAL 120 -6.637 31.835 10.895 0.0000 2.0000
+ATOM 1794 CB VAL 120 -6.476 31.372 12.367 0.0000 2.0000
+ATOM 1796 CG1 VAL 120 -5.271 32.055 13.060 0.0000 2.0000
+ATOM 1800 CG2 VAL 120 -7.761 31.691 13.097 0.0000 2.0000
+ATOM 1804 C VAL 120 -7.664 31.011 10.149 0.5500 1.7000
+ATOM 1805 O VAL 120 -7.486 29.777 9.914 -0.5500 1.4000
+ATOM 1806 N GLN 121 -8.761 31.679 9.776 -0.4000 1.5000
+ATOM 1807 H GLN 121 -8.952 32.643 9.953 0.4000 1.0000
+ATOM 1808 CA GLN 121 -9.808 30.981 9.039 0.0000 2.0000
+ATOM 1810 CB GLN 121 -10.896 31.993 8.746 0.0000 2.0000
+ATOM 1813 CG GLN 121 -12.076 31.743 9.628 0.0000 2.0000
+ATOM 1816 CD GLN 121 -13.286 31.887 8.785 0.5500 1.7000
+ATOM 1817 OE1 GLN 121 -13.734 30.908 8.174 -0.5500 1.4000
+ATOM 1818 NE2 GLN 121 -13.757 33.131 8.683 -0.7800 1.5000
+ATOM 1819 HE21 GLN 121 -14.573 33.259 8.126 0.3900 1.0000
+ATOM 1820 HE22 GLN 121 -13.285 33.878 9.139 0.3900 1.0000
+ATOM 1821 C GLN 121 -9.285 30.499 7.694 0.5500 1.7000
+ATOM 1822 O GLN 121 -9.831 29.566 7.093 -0.5500 1.4000
+ATOM 1823 N ALA 122 -8.222 31.161 7.229 -0.4000 1.5000
+ATOM 1824 H ALA 122 -7.804 31.937 7.700 0.4000 1.0000
+ATOM 1825 CA ALA 122 -7.588 30.777 5.964 0.0000 2.0000
+ATOM 1827 CB ALA 122 -6.378 31.657 5.724 0.0000 2.0000
+ATOM 1831 C ALA 122 -7.152 29.312 5.955 0.5500 1.7000
+ATOM 1832 O ALA 122 -7.123 28.622 4.924 -0.5500 1.4000
+ATOM 1833 N TRP 123 -6.792 28.829 7.138 -0.4000 1.5000
+ATOM 1834 H TRP 123 -6.833 29.367 7.976 0.4000 1.0000
+ATOM 1835 CA TRP 123 -6.304 27.460 7.305 0.0000 2.0000
+ATOM 1837 CB TRP 123 -5.545 27.274 8.649 0.1250 2.0000
+ATOM 1840 CG TRP 123 -4.302 28.098 8.663 -0.1250 1.7000
+ATOM 1841 CD1 TRP 123 -4.115 29.310 9.238 -0.1250 1.7000
+ATOM 1842 HD1 TRP 123 -4.853 29.843 9.823 0.1250 1.0000
+ATOM 1843 NE1 TRP 123 -2.826 29.737 8.996 -0.4000 1.5000
+ATOM 1844 HE1 TRP 123 -2.415 30.558 9.330 0.4000 1.0000
+ATOM 1845 CE2 TRP 123 -2.184 28.799 8.248 0.0000 1.7000
+ATOM 1846 CD2 TRP 123 -3.066 27.733 8.045 0.0000 1.7000
+ATOM 1847 CE3 TRP 123 -2.680 26.618 7.323 -0.1250 1.7000
+ATOM 1848 HE3 TRP 123 -3.352 25.787 7.154 0.1250 1.0000
+ATOM 1849 CZ3 TRP 123 -1.413 26.574 6.804 -0.1250 1.7000
+ATOM 1850 HZ3 TRP 123 -1.108 25.718 6.218 0.1250 1.0000
+ATOM 1851 CZ2 TRP 123 -0.873 28.742 7.761 -0.1250 1.7000
+ATOM 1852 HZ2 TRP 123 -0.149 29.522 7.941 0.1250 1.0000
+ATOM 1853 CH2 TRP 123 -0.520 27.623 7.023 -0.1250 1.7000
+ATOM 1854 HH2 TRP 123 0.477 27.570 6.608 0.1250 1.0000
+ATOM 1855 C TRP 123 -7.326 26.369 7.031 0.5500 1.7000
+ATOM 1856 O TRP 123 -6.976 25.209 6.736 -0.5500 1.4000
+ATOM 1857 N ILE 124 -8.590 26.696 7.126 -0.4000 1.5000
+ATOM 1858 H ILE 124 -8.987 27.576 7.378 0.4000 1.0000
+ATOM 1859 CA ILE 124 -9.573 25.659 6.831 0.0000 2.0000
+ATOM 1861 CB ILE 124 -10.480 25.421 8.019 0.0000 2.0000
+ATOM 1863 CG2 ILE 124 -9.624 24.846 9.164 0.0000 2.0000
+ATOM 1867 CG1 ILE 124 -11.016 26.778 8.456 0.0000 2.0000
+ATOM 1870 CD1 ILE 124 -12.489 26.742 8.908 0.0000 2.0000
+ATOM 1874 C ILE 124 -10.353 25.927 5.530 0.5500 1.7000
+ATOM 1875 O ILE 124 -11.277 25.213 5.172 -0.5500 1.4000
+ATOM 1876 N ARG 125 -9.977 27.003 4.848 -0.4000 1.5000
+ATOM 1877 H ARG 125 -9.252 27.603 5.179 0.4000 1.0000
+ATOM 1878 CA ARG 125 -10.598 27.366 3.586 0.0000 2.0000
+ATOM 1880 CB ARG 125 -10.123 28.708 3.068 0.0000 2.0000
+ATOM 1883 CG ARG 125 -10.586 29.089 1.669 0.0000 2.0000
+ATOM 1886 CD ARG 125 -10.321 30.571 1.370 0.3500 2.0000
+ATOM 1889 NE ARG 125 -8.921 30.857 1.669 -0.3500 1.5000
+ATOM 1890 HE ARG 125 -8.799 31.403 2.506 0.4500 1.0000
+ATOM 1891 CZ ARG 125 -7.924 30.424 0.892 0.3500 1.7000
+ATOM 1892 NH1 ARG 125 -8.167 29.752 -0.234 -0.7000 1.5000
+ATOM 1893 HH11 ARG 125 -7.421 29.413 -0.790 0.4000 1.0000
+ATOM 1894 HH12 ARG 125 -9.122 29.498 -0.402 0.4000 1.0000
+ATOM 1895 NH2 ARG 125 -6.657 30.677 1.239 -0.7000 1.5000
+ATOM 1896 HH21 ARG 125 -5.919 30.435 0.625 0.4000 1.0000
+ATOM 1897 HH22 ARG 125 -6.516 31.288 2.007 0.4000 1.0000
+ATOM 1898 C ARG 125 -10.424 26.259 2.569 0.5500 1.7000
+ATOM 1899 O ARG 125 -9.339 25.658 2.433 -0.5500 1.4000
+ATOM 1900 N GLY 126 -11.581 25.957 1.917 -0.4000 1.5000
+ATOM 1901 H GLY 126 -12.410 26.453 2.172 0.4000 1.0000
+ATOM 1902 CA GLY 126 -11.741 24.959 0.858 0.0000 2.0000
+ATOM 1905 C GLY 126 -11.903 23.570 1.356 0.5500 1.7000
+ATOM 1906 O GLY 126 -11.988 22.638 0.564 -0.5500 1.4000
+ATOM 1907 SG CYS 127 -9.562 22.365 4.503 -0.2900 1.8500
+ATOM 1908 CB CYS 127 -11.259 21.795 4.516 0.0000 2.0000
+ATOM 1909 N CYS 127 -11.912 23.409 2.685 -0.4000 1.5000
+ATOM 1910 H CYS 127 -11.860 24.104 3.400 0.4000 1.0000
+ATOM 1911 CA CYS 127 -12.009 22.059 3.164 0.0000 2.0000
+ATOM 1915 C CYS 127 -13.442 21.578 3.291 0.5500 1.7000
+ATOM 1916 O CYS 127 -14.383 22.316 3.676 -0.5500 1.4000
+ATOM 1917 N ARG 128 -13.609 20.299 3.023 -0.4000 1.5000
+ATOM 1918 H ARG 128 -12.904 19.668 2.708 0.4000 1.0000
+ATOM 1919 CA ARG 128 -14.929 19.757 3.200 0.0000 2.0000
+ATOM 1921 CB ARG 128 -15.159 18.511 2.363 0.0000 2.0000
+ATOM 1924 CG ARG 128 -16.602 18.043 2.481 0.0000 2.0000
+ATOM 1927 CD ARG 128 -16.961 17.187 1.277 0.3500 2.0000
+ATOM 1930 NE ARG 128 -15.779 16.498 0.721 -0.3500 1.5000
+ATOM 1931 HE ARG 128 -15.114 16.223 1.425 0.4500 1.0000
+ATOM 1932 CZ ARG 128 -15.503 16.208 -0.581 0.3500 1.7000
+ATOM 1933 NH1 ARG 128 -16.293 16.551 -1.610 -0.7000 1.5000
+ATOM 1934 HH11 ARG 128 -16.056 16.292 -2.536 0.4000 1.0000
+ATOM 1935 HH12 ARG 128 -17.181 16.951 -1.374 0.4000 1.0000
+ATOM 1936 NH2 ARG 128 -14.377 15.541 -0.856 -0.7000 1.5000
+ATOM 1937 HH21 ARG 128 -14.108 15.393 -1.797 0.4000 1.0000
+ATOM 1938 HH22 ARG 128 -13.744 15.401 -0.106 0.4000 1.0000
+ATOM 1939 C ARG 128 -15.116 19.387 4.645 0.5500 1.7000
+ATOM 1940 O ARG 128 -14.626 18.345 5.078 -0.5500 1.4000
+ATOM 1941 C LEU 129 -17.449 19.906 7.141 0.1000 1.7000
+ATOM 1942 O LEU 129 -17.960 20.167 6.322 -0.5500 1.4000
+ATOM 1943 OXT LEU 129 -17.573 19.661 8.102 -0.5500 1.4000
+ATOM 1944 N LEU 129 -15.775 20.226 5.404 -0.4000 1.5000
+ATOM 1945 H LEU 129 -16.171 21.104 5.143 0.4000 1.0000
+ATOM 1946 CA LEU 129 -15.976 19.869 6.811 0.0000 2.0000
+ATOM 1948 CB LEU 129 -15.235 20.742 7.845 0.0000 2.0000
+ATOM 1951 CG LEU 129 -13.711 20.917 7.641 0.0000 2.0000
+ATOM 1953 CD1 LEU 129 -13.308 22.315 8.150 0.0000 2.0000
+ATOM 1957 CD2 LEU 129 -12.970 19.868 8.434 0.0000 2.0000
+TER
+END
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/run_examples.sh b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/run_examples.sh
new file mode 100644
index 0000000000000000000000000000000000000000..a3257a79f20eef2881f776adb01747fc55e183f5
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/run_examples.sh
@@ -0,0 +1,29 @@
+#!/bin/bash
+
+APBS_EXE="apbs"
+BASE_PATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )"
+export PATH="$BASE_PATH/../../../bin:$PATH"
+cd $BASE_PATH
+EXCLUDE="pygbe"
+
+DIRS=`find . -maxdepth 1 -type d -name "[a-zA-Z]*" | awk -F'/' '{print $NF}' | grep -v $EXCLUDE`
+
+for dir in $DIRS
+do
+ cd $BASE_PATH
+ cd $dir
+ for infile in `ls -1 *.in`
+ do
+ echo -n "$APBS_EXE $dir/$infile "
+ SECONDS=0
+ #/dev/null 2>&1
+ $APBS_EXE $infile > OUTPUT.txt 2>&1
+ status=$?
+ duration=$SECONDS
+ echo "$(($duration / 60)) minutes and $(($duration % 60)) seconds elapsed."
+ if [[ "$status" -ne "0" ]]; then
+ echo "***** $infile, $status: failed"
+ fi
+ done
+done
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/run_selected_examples.sh b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/run_selected_examples.sh
new file mode 100644
index 0000000000000000000000000000000000000000..91150b7ad8be68c14de60c0408db3bfb508c594d
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/run_selected_examples.sh
@@ -0,0 +1,110 @@
+#!/bin/bash
+
+APBS_EXE="apbs"
+BASE_PATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )"
+export PATH="$BASE_PATH/../../../bin:$PATH"
+cd $BASE_PATH
+
+echo $BASE_PATH
+which apbs
+
+run_example() {
+ echo # blank line
+ run_subdir=$1
+ in_file=$2
+
+ curr_dir=`pwd`
+ echo "current dir: $curr_dir"
+ cd $run_subdir
+ if [[ $? -ne 0 ]]; then
+ echo "Invalid subdirectory: $run_subdir}"
+ ((total_status+=1))
+ return 1
+ fi
+ echo "Running in: $(pwd)"
+
+ echo -n "$APBS_EXE $in_file "
+ SECONDS=0
+ $APBS_EXE $in_file >> ${curr_dir}/${in_file}.OUTPUT.txt 2>&1
+ status=$?
+ duration=$SECONDS
+
+ echo "$(($duration / 60)) minutes and $(($duration % 60)) seconds elapsed."
+ if [[ "$status" -ne "0" ]]; then
+ echo " failed: $status"
+ echo " printing execution log"
+ cat ${curr_dir}/${in_file}.OUTPUT.txt
+ fi
+
+ ((total_status+=$status))
+ cd $curr_dir
+}
+
+total_status=0
+
+# pbam and pbsam examples are currently disabled; pbam/pbsam integration needs further development
+#run_example "pbsam-barn_bars" "barn_bars_electro.in"
+run_example "bem" "1a63_NanoShaper_SES.in"
+run_example "geoflow" "glycerol.in"
+run_example "born" "apbs-mol-fem-extmesh.in"
+run_example "born" "apbs-mol-fem.in"
+run_example "born" "apbs-mol-auto.in"
+run_example "FKBP" "1d7h-dmso-mol.in"
+run_example "bem-pKa" "2LZT-noASH66.in"
+run_example "actin-dimer" "apbs-mol-auto.in"
+#run_example "actin-dimer" "apbs-smol-parallel.in"
+#run_example "pbam" "toy_electrostatic.in"
+#run_example "pbsam-gly/msms" "gly_electrostatic.in"
+
+echo "exit: $total_status"
+
+exit $total_status
+
+# This is a record of which examples run, and which fail + why
+# Last updated from commit 91de12f98e1f23ee3ade0b89bc23f915f24ca041
+
+#run_example "pbsam-barn_bars/barn_bars_electro.in" (fails, 13)
+# NOsh_parseELEC: The method ("mg","fem", "pygbe", "bem", "geoflow" "pbam", "pbsam") or "name" must be the first keyword in the ELEC section
+# Error while parsing input file.
+#run_example "bem/1a63_NanoShaper_SES.in" (runs)
+#run_example "geoflow/glycerol.in" (seg fault, failed, 139)
+# Program received signal SIGSEGV, Segmentation fault.
+# Valist_getNumberAtoms (thee=thee@entry=0x100000014) at /src/src/generic/valist.c:111
+# 111 return thee->number;
+# (gdb) bt
+# #0 Valist_getNumberAtoms (thee=thee@entry=0x100000014) at /src/src/generic/valist.c:111
+# #1 0x000055989f52fdca in runGeometricFlowWrapAPBS (geoflowParams=..., molecules=0x100000014)
+# at /src/src/geoflow/geoflow_wrap_apbs.cpp:78
+# #2 0x000055989f4db593 in solveGeometricFlow (molecules=0x7ffd4f828420, nosh=, pbeparm=0x5598a1721ac0,
+# apolparm=0x5598a17150f0, parm=0x5598a17150d0) at /src/src/routines.c:5645
+# #3 0x000055989f4b12aa in main (argc=, argv=) at /src/src/main.c:818
+#run_example "born/apbs-mol-fem-extmesh.in" (seg fault, fails, 134;VASSERT: ASSERTION FAILURE! filename /home/runner/work/FETK/FETK/mc/src/gem/gem.c, line 915, ((*thee) != ((void *)0)), 134)
+# Breakpoint 1, Gem_dtor (thee=thee@entry=0x7ffe69194230) at /src/build-docker/_deps/fetk-src/mc/src/gem/gem.c:915
+# 915 VASSERT( (*thee) != VNULL );
+# (gdb) bt
+# #0 Gem_dtor (thee=thee@entry=0x7ffe69194230) at /src/build-docker/_deps/fetk-src/mc/src/gem/gem.c:915
+# #1 0x0000559b6a395777 in killFE (nosh=0x7fc835391010, pbe=, fetk=, gm=)
+# at /src/src/routines.c:4083
+# #2 0x0000559b6a36e9ce in main (argc=, argv=) at /src/src/main.c:967
+####
+# Breakpoint 3, main (argc=, argv=) at /src/src/main.c:967
+# 967 killFE(nosh, pbe, fetk, gm);
+# (gdb) p gm
+# $3 = {0x0 }
+####
+# Elements of gm are never initialized. Why? Is that intended? Is that a problem?
+# Can we solve the problem by removing the requirement in the gm destructor that the pointer be non-null?
+# It could just only do destruction if it's not null (which it already checks after the assertion).
+# Code is fetk/mc/src/gem/gem.c
+#run_example "born/apbs-mol-fem.in" (runs)
+#run_example "born/apbs-mol-auto.in" (runs)
+#run_example "FKBP/1d7h-dmso-mol.in" (runs)
+#run_example "bem-pKa/2LZT-noASH66.in" (runs)
+#run_example "actin-dimer/apbs-mol-auto.in" (runs)
+#run_example "actin-dimer/apbs-smol-parallel.in" (seg fault, fails, 139; not compiled with MPI)
+#run_example "pbam/toy_electrostatic.in" (fails, 13)
+# PBAM: 3dmap keyword has been deprecated! Please use in conjuction with the write keyword.NOsh: Unrecognized keyword: 3dmap
+# Error while parsing input file.
+#run_example "pbsam-gly/msms/gly_electrostatic.in" (fails, 13)
+# NOsh_parseELEC: The method ("mg","fem", "pygbe", "bem", "geoflow" "pbam", "pbsam") or "name" must be the first keyword in the ELEC section
+# Error while parsing input file.
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/README.md b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..c4b1a9cdb9e30451918eb506d2b91af0858d8d61
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/README.md
@@ -0,0 +1,65 @@
+README for solv APBS examples
+=============================
+
+The example input files in this directory calculate the solvation energies of methanol and methoxide.
+
+The source for this example is UHBD.
+
+
+Input File | Description | APBS Version | Methanol Results (kJ/mol) | Methoxide Results (kJ/mol) |Difference (kJ/mol)| Methanol UHBD (kJ/mol)|Methoxide UHBD (kJ/mol)|Difference UHBD (kJ/mol)
+---------------------------|---------|-------------|----------|----|-----------|------|----------|--------------
+[apbs-mol.in](apbs-mol.in)| Focusing to 0.25 A, srfm mol| **3.0** | **-36.2486** | **-390.4122**|**-354.1635**|**-35.595**|**-390.023**|**-354.424**
+| | |1.5 |-36.2486|-390.4120|-354.1640
+| | |1.4.2 |-36.2486|-390.4120|-354.1640
+| | |1.4.1 |-36.2486|-390.4122|-354.1635
+| | |1.4 |-36.2486|-390.4122[3](#3)|-354.1635
+| | |1.3 | -36.2486| -390.4121| -354.1635
+| | |1.2.1 | -36.2486| -390.4121| -354.1635
+| | |1.2[2](#2) |-36.2486| -390.4121| -354.1635
+| | |1.1.0 |-36.2486| -390.4119 | -354.1632
+| | |1.0.0 |-36.2486| -390.4119 | -354.1632
+| | |0.5.1 |-36.2486| -390.4119 | -354.1632
+| | |0.5.0 |-36.2486| -390.4119 | -354.1632
+| | |0.4.0 |-36.2486| -390.4119 | -354.1632
+[apbs-smol.in](apbs-smol.in) | Focusing to 0.25 A, srfm smol | **3.0** | **-37.5759** | **-391.2388**| **-353.6629**| **-35.595**| **-390.023**| **-354.424**
+| | |1.5|-37.5759|-391.2390|-353.6630
+| | |1.4.2|-37.5759|-391.2390|-353.6630
+| | |1.4.1|-37.5759|-391.2389|-353.6629
+| | |1.4 |-37.5759[3](#3)|-391.2389[3](#3)| -353.6629
+| | |1.3 |-37.5760| -391.2388| -353.6629
+| | |1.2.1 |-37.5760| -391.2388| -353.6629
+| | |1.2[2](#2) |-37.5760| -391.2388| -353.6629
+| | |1.1.0 |-37.5760| -391.2388| -353.6627
+| | |1.0.0 |-37.5760| -391.2388| -353.6627
+| | |0.5.1 |-37.5760| -391.2388| -353.6627
+| | |0.5.0 |-37.5760| -391.2388| -353.6627
+| | |0.4.0[1](#1) |-37.5760| -391.2388| -353.6627
+| | |0.3.2 |-36.2486| -390.4119| -354.1632
+| | |0.3.1 |-36.2486| -390.4119| -354.1632
+| | |0.3.0 |-36.2486| -390.4119| -354.1632
+| | |0.2.6 |-36.2486| -390.4119| -354.1632
+| | |0.2.5 |-36.2486| -390.4119| -354.1632
+| | |0.2.4 |-36.2486| -390.4119| -354.1632
+| | |0.2.3 |-36.2223| -391.7995| -355.5771
+| | |0.2.2 |-36.2223| -391.7995| -355.5771
+| | |0.2.1 |-36.222| -391.800| -355.577
+| | |0.2.0 |-36.222| -391.800| -355.577
+| | |0.1.8 |-36.222| -391.800| -355.577
+
+
+
+
+1 The discrepancy in values between versions 0.4.0 and 0.3.2 is most likely due to three factors:
+A bug fix in Vacc_molAcc which removed spurious regions of high internal dielectric values
+A switch in the algorithm used to compute the dielectric smoothing for srfm smol
+The addition of the Vacc sphere density (sdens keyword) as a variable and a change in the default sdens value from 3.0 to 10.0
+
+2 APBS 1.2 has switched the multigrid smoothing algorithm from standard Gauss-Seidel to Gauss-Seidel red/black in order to facilitate parallelization. This switch has caused small differences in individual calculation energies which, when combined to the final answer, create larger errors (up to 0.04%). These errors can be reduced by resetting the APBS error tolerance to 1e-9 or smaller values. For a more detailed explanation, please see here.
+
+3 The discrepancy in values between versions 1.3 and 1.4 is most likely due to the following factor(s):
+
+Translation of contrib/pmgZ library from FORTRAN to C
+Differences in numerical implementations between FORTRAN and C compilers result in small round-off discrepencies
+Small margins due to these round-off discrepencies acumulate in the computations
+
+Please see the ChangeLog or the [APBS website](http://www.poissonboltzmann.org/) for more information.
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/UHBD/solv.dat.exam b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/UHBD/solv.dat.exam
new file mode 100644
index 0000000000000000000000000000000000000000..e6e3af96863f8f8c873fc5f3ea3f905e3d6b3c09
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/UHBD/solv.dat.exam
@@ -0,0 +1,28 @@
+EQUIVALENCES
+
+OPLS
+resi atom chrg epsi sigm radi end
+MEOH O -.70 0.170 3.070 1.535
+MEOH CH3 0.27 0.207 3.775 1.8875
+MEOH H 0.43 0.466 0.400 0.2
+MEO O -.98 0.170 3.070 1.535
+MEO CH3 -.02 0.207 3.775 1.8875
+H2O O -.834 0.170 3.070 3.070
+H2O H 0.417 0.466 0.400 0.2
+
+BASHFORD
+resi atom chrg epsi sigm radi end
+MEOH CH3 0.22 0.207 3.775 2.165
+MEOH O -.58 0.170 3.070 1.600
+MEOH H 0.36 0.466 0.400 0.800
+MEO CH3 0.10 0.207 3.775 2.165
+MEO O -1.10 0.170 3.070 1.500
+
+CHARMM
+resi atom chrg epsi sigm radi end
+MEOH CH3 0.25 0.207 2.165 2.165
+MEOH O -.65 0.170 1.600 1.600
+MEOH H 0.40 0.466 0.800 0.800
+MEO CH3 -.15 0.207 2.165 2.165
+MEO O -.85 0.170 1.600 1.600
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/UHBD/solv.inp.exam b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/UHBD/solv.inp.exam
new file mode 100644
index 0000000000000000000000000000000000000000..b131cd5366e5ae5cae50aeedbe47caa6a218ffef
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/UHBD/solv.inp.exam
@@ -0,0 +1,136 @@
+!
+! Solvation Example
+!
+! The difference in solvation energy is computed between
+! methanol and methoxide.
+!
+! Methanol
+!
+read ! read
+ mol 1 ! methanol
+ inter ! from the input stream
+ pdb ! in free-format PDB format
+end
+ATOM 1 CH3 MEOH 1 0.0190 0.0000 0.6556 0.0000 0.00
+ATOM 2 O MEOH 1 -.1197 0.0000 -.7372 0.0000 0.00
+ATOM 3 H MEOH 1 0.7370 0.0000 -1.1390 0.0000 0.00
+END
+
+set ! read
+ charge ! set the charges
+ radius ! and the radii of all of the atoms
+ param opls ! using the parameter set "opls"
+ file "solv.dat" ! from the file "solv.dat"
+end
+
+print apar mol1 end
+
+elec ! calculate the electrostatic potential
+ mol 1 ! for methanol
+ bcfl 2 ! using boundary condition 2
+ spacing 0.25 ! grid spacing
+ dime 60 60 60 ! grid dimensions
+ sdie 78 ! solvent dielectric
+ center ! centering the grid on the molecule
+end
+
+print ! print
+ elec energy ! the electrostatic energy
+ mol1 ! of the solvated system
+end
+assign ! save
+ e1 = $energy ! the energy in the user variable e1
+end
+
+elec ! calculate the electrostatic potential
+ mol 1 ! for molecule 1
+ bcfl 2 ! using boundary condition 2
+ spacing 0.25 ! grid spacing
+ dime 60 60 60 ! grid dimensions
+ sdie 1 ! vacuo dielectric
+ center ! centering the grid on the molecule
+end
+print ! print
+ elec energy ! the electrostatic energy
+ mol1 ! of the in vacuo system
+end
+assign ! save
+ e2 = $energy ! the energy in the user variable e2
+end
+
+assign ! calculate the solvation energy
+ emeoh = $e1 ! as the solvated energy
+ $e2 - ! minus the vacuo energy
+end
+
+!
+! Methoxide
+!
+read ! read
+ mol 1 ! methoxide
+ inter ! from the input stream
+ pdb ! in free-format PDB format
+end
+ATOM 1 CH3 MEO 1 0.0000 0.0000 0.5274 0.0000 0.00
+ATOM 2 O MEO 1 0.0000 0.0000 -.7831 0.0000 0.00
+END
+
+set ! read
+ charge !
+ radius ! and the radii of all of the atoms
+ param opls ! using the parameter set "opls"
+ file "solv.dat" ! from the file "solv.dat"
+end
+
+print apar mol1 end
+
+elec ! calculate the electrostatic potential
+ mol 1 ! for methoxide
+ bcfl 2 ! using boundary condition 2
+ spacing 0.25 ! grid spacing
+ dime 60 60 60 ! grid dimensions
+ sdie 78 ! solvent dielectric
+ center ! centering the grid on the molecule
+end
+print ! print
+ elec energy ! the electrostatic energy
+ mol 1 ! of solvated system
+end
+
+assign ! save
+ e1 = $energy ! the energy in the user variable e1
+end
+
+elec ! calculate the electrostatic potential
+ mol 1 ! for methoxide
+ bcfl 2 ! using boundary condition 2
+ spacing 0.25 ! grid spacing
+ dime 60 60 60 ! grid dimensions
+ sdie 1 ! in vacuo dielectric
+ center ! centering the grid on the molecule
+end
+print ! print
+ elec energy ! the electrostatic energy
+ mol 1 ! of solvated system
+end
+
+assign ! save
+ e2 = $energy ! the energy in the user variable e2
+end
+
+assign ! calculate the solvation energy
+ emeo = $e1 ! of methoxide as the solvated energy
+ $e2 - ! minus the in vacuo energy
+end
+
+assign ! calculate the difference in solvation
+ ediff = $emeo ! energy between methanol and methoxide
+ $emeoh -
+end
+
+!
+! This example took 212 seconds on our Indigo2 Extreme R4400 200 MHz
+! and resulted in an ediff of -84.7 kcal/mol.
+!
+
+stop
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/UHBD/solv.out.orig.exam b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/UHBD/solv.out.orig.exam
new file mode 100644
index 0000000000000000000000000000000000000000..ddc3ea6aa4e03c6c8e4ede6c0299ae5f74b3c081
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/UHBD/solv.out.orig.exam
@@ -0,0 +1,450 @@
+
+
+ UNIVERSITY OF HOUSTON BROWNIAN DYNAMICS (Release 5.1.exp)
+
+ AUTHORS : Jeffry Madura
+ : Malcolm Davis
+ : Rebecca Wade
+ : Brock Luty
+ : Michael Gilson
+
+ date/time : 30-May-95 17:43:27
+
+
+ CURRENT MAXIMUM PROGRAM DIMENSIONS
+ Maximum Number of Atoms : 13000
+ Maximum Grid Size : 65^3
+ Maximum Number of Subunits : 40
+ Maximum Entries in Atomic Database : 1000
+ Maximum Equivalences in Atomic Database : 1000
+ Maximum Number of Runs : 1000
+ Maximum Number of Reaction Sites : 40
+ Maximum Number of Criteria per Reaction Site : 10
+ Maximum Number of Columns in an Atomic Database : 16
+ Maximum Number of Diffusing Units : 5
+ Maximum Number of Diffusing Subunits : 15
+ Maximum Number of Distance Constraints : 30
+ Maximum Number of Molecules : 50
+ Maximum Number of Time Step Regions : 5
+ Maximum Number of Time Steps for Correlation Func.: 11
+ Maximum Number of Bins for Dihedral Distributions : 360
+ Maximum Number of Trajectories for Analysis : 1
+ Maximum Number of Traj. Files to be Concatenated : 10
+
+
+Main > !
+Main > ! Solvation Example
+Main > !
+Main > ! The difference in solvation energy is computed between
+Main > ! methanol and methoxide.
+Main > !
+Main > ! Methanol
+Main > !
+Main > read ! read
+Read > mol 1 ! methanol
+Read > inter ! from the input stream
+Read > pdb ! in free-format PDB format
+Read > end
+
+ READ MODULE
+ READ COORDINATES
+ Molecule number : 1
+ Coordinate file :#standard input#
+ File format :free format PDB
+Pdb > ATOM 1 CH3 MEOH 1 0.0190 0.0000 0.6556 0.0000 0.00
+Pdb > ATOM 2 O MEOH 1 -.1197 0.0000 -.7372 0.0000 0.00
+Pdb > ATOM 3 H MEOH 1 0.7370 0.0000 -1.1390 0.0000 0.00
+Pdb > END
+ Atoms read : 3
+
+
+Main >
+Main > set ! read
+Set > charge ! set the charges
+Set > radius ! and the radii of all of the atoms
+Set > param opls ! using the parameter set "opls"
+Set > file "solv.dat" ! from the file "solv.dat"
+Set > end
+ SET MODULE
+ Setting : charges
+ Setting : radii
+ Parameter set :opls
+ Database file :solv.dat
+ Reading of database completed :
+ Number of entries : 7
+ Number of equivalences : 0
+ Assignments made : 3
+Main >
+Main > print apar mol1 end
+
+ PRINT MODULE
+ PRINTING ATOMIC PARAMETER INFORMATION
+ Atom Residue Coordinates(x,y,z) Charge Radii
+ 1 ch3 meoh 1 0.019 0.000 0.656 0.270 1.888
+ 2 o meoh 1 -0.120 0.000 -0.737 -0.700 1.535
+ 3 h meoh 1 0.737 0.000 -1.139 0.430 0.200
+ Center of Geometry of this list of Atoms(x,y,z)
+ 0.212 0.000 -0.407
+ Total Charge of this list of Atoms
+ 0.000
+
+
+Main >
+Main > elec ! calculate the electrostatic potential
+Elec > mol 1 ! for methanol
+Elec > bcfl 2 ! using boundary condition 2
+Elec > spacing 0.25 ! grid spacing
+Elec > dime 60 60 60 ! grid dimensions
+Elec > sdie 78 ! solvent dielectric
+Elec > center ! centering the grid on the molecule
+Elec > end
+ ELECTROSTATIC MODULE
+ GRID CONSTANTS
+ Grid dimensioned to (same dime) : user values
+ Grid dimensions (dime # # #) : 60, 60, 60
+ Grid located by (gcen,gcor,cent,same orig,gori) : centering on atoms
+ Grid origin : -7.413 A
+ -7.625 A
+ -8.032 A
+ Grid spacing set to (same dime) : user values
+ Grid spacing (grid #.#) : 0.250 A
+ Do analytic potential calculation (no/analyt) : F
+ DIELECTRIC MAP DEFINITIONS
+ Use probe-accessible surface definition (newmap): F
+ Utilize dielectric boundary smoothing (no/smooth) : T
+ BOUNDARY CONDITION CONSTANTS
+ Boundary condition flag (bcfl #) : 2
+ - sum of atoms as independent DH spheres
+ ENVIRONMENTAL CONSTANTS
+ Interior dielectric constant (pdie #.#) : 2.000
+ Interior permittivity :0.1146E-05 e^2ps^2/amuA^3
+ Solvent dielectric constant (sdie #.#) : 78.000
+ Solvent permittivity :0.4468E-04 e^2ps^2/amuA^3
+ Temperature (temp #.#) : 300.000 K
+ Ionic strength (ions #.#) : 0.000 mM
+ Debye-Huckel parameter : 0.000 1/A
+ ATOM SELECTION
+ Number of atoms selected (mol#...) : 3
+ X-coordinate of the center of geometry : 0.212 A
+ Y-coordinate of the center of geometry : 0.000 A
+ Z-coordinate of the center of geometry : -0.407 A
+ Net charge of the selected atoms : 0.000 e
+ Effective radius of the selected atoms : 1.888 A
+ ITERATION VALUES
+ Maximum iterations (maxi #) : 100
+ Convergence criteria (conv #.#) :0.1000E-05
+ Linear equation solver flag (solv #) : 1
+ - incomplete Cholesky preconditioned conjugate gradient
+ PERFORMING SETUP AND CALCULATION
+ ITERATION SUMMARY
+ Iterations required : 75
+ Norm of the constant vector :0.9985E+01
+ Norm of the residual vector :0.8817E-05
+ Convergence achieved :0.8830E-06
+Main >
+Main > print ! print
+Print > elec energy ! the electrostatic energy
+Print > mol1 ! of the solvated system
+Print > end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic energy for selected atoms :0.274186E+03 kcal/mol
+ ASSIGNMENT
+ Set the variable: energy = 0.27418567431361E+03
+
+
+Main > assign ! save
+Assign > e1 = $energy ! the energy in the user variable e1
+Eval > end
+ ASSIGNMENT
+ Set the variable: e1 = 0.27418567431361E+03
+Main >
+Main > elec ! calculate the electrostatic potential
+Elec > mol 1 ! for molecule 1
+Elec > bcfl 2 ! using boundary condition 2
+Elec > spacing 0.25 ! grid spacing
+Elec > dime 60 60 60 ! grid dimensions
+Elec > sdie 1 ! vacuo dielectric
+Elec > center ! centering the grid on the molecule
+Elec > end
+ ELECTROSTATIC MODULE
+ GRID CONSTANTS
+ Grid dimensioned to (same dime) : user values
+ Grid dimensions (dime # # #) : 60, 60, 60
+ Grid located by (gcen,gcor,cent,same orig,gori) : centering on atoms
+ Grid origin : -7.413 A
+ -7.625 A
+ -8.032 A
+ Grid spacing set to (same dime) : user values
+ Grid spacing (grid #.#) : 0.250 A
+ Do analytic potential calculation (no/analyt) : F
+ DIELECTRIC MAP DEFINITIONS
+ Use probe-accessible surface definition (newmap): F
+ Utilize dielectric boundary smoothing (no/smooth) : T
+ BOUNDARY CONDITION CONSTANTS
+ Boundary condition flag (bcfl #) : 2
+ - sum of atoms as independent DH spheres
+ ENVIRONMENTAL CONSTANTS
+ Interior dielectric constant (pdie #.#) : 2.000
+ Interior permittivity :0.1146E-05 e^2ps^2/amuA^3
+ Solvent dielectric constant (sdie #.#) : 1.000
+ Solvent permittivity :0.5728E-06 e^2ps^2/amuA^3
+ Temperature (temp #.#) : 300.000 K
+ Ionic strength (ions #.#) : 0.000 mM
+ Debye-Huckel parameter : 0.000 1/A
+ ATOM SELECTION
+ Number of atoms selected (mol#...) : 3
+ X-coordinate of the center of geometry : 0.212 A
+ Y-coordinate of the center of geometry : 0.000 A
+ Z-coordinate of the center of geometry : -0.407 A
+ Net charge of the selected atoms : 0.000 e
+ Effective radius of the selected atoms : 1.888 A
+ ITERATION VALUES
+ Maximum iterations (maxi #) : 100
+ Convergence criteria (conv #.#) :0.1000E-05
+ Linear equation solver flag (solv #) : 1
+ - incomplete Cholesky preconditioned conjugate gradient
+ PERFORMING SETUP AND CALCULATION
+ ITERATION SUMMARY
+ Iterations required : 70
+ Norm of the constant vector :0.9985E+01
+ Norm of the residual vector :0.7078E-05
+ Convergence achieved :0.7088E-06
+Main > print ! print
+Print > elec energy ! the electrostatic energy
+Print > mol1 ! of the in vacuo system
+Print > end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic energy for selected atoms :0.282687E+03 kcal/mol
+ ASSIGNMENT
+ Set the variable: energy = 0.28268743511368E+03
+
+
+Main > assign ! save
+Assign > e2 = $energy ! the energy in the user variable e2
+Eval > end
+ ASSIGNMENT
+ Set the variable: e2 = 0.28268743511368E+03
+Main >
+Main > assign ! calculate the solvation energy
+Assign > emeoh = $e1 ! as the solvated energy
+Eval > $e2 - ! minus the vacuo energy
+Eval > end
+ ASSIGNMENT
+ Set the variable: emeoh = -.85017608000717E+01
+Main >
+Main > !
+Main > ! Methoxide
+Main > !
+Main > read ! read
+Read > mol 1 ! methoxide
+Read > inter ! from the input stream
+Read > pdb ! in free-format PDB format
+Read > end
+ NOTE: reed(050) Overwriting molecule 0
+
+ READ MODULE
+ READ COORDINATES
+ Molecule number : 1
+ Coordinate file :#standard input#
+ File format :free format PDB
+Pdb > ATOM 1 CH3 MEO 1 0.0000 0.0000 0.5274 0.0000 0.00
+Pdb > ATOM 2 O MEO 1 0.0000 0.0000 -.7831 0.0000 0.00
+Pdb > END
+ Atoms read : 2
+
+
+Main >
+Main > set ! read
+Set > charge !
+Set > radius ! and the radii of all of the atoms
+Set > param opls ! using the parameter set "opls"
+Set > file "solv.dat" ! from the file "solv.dat"
+Set > end
+ SET MODULE
+ Setting : charges
+ Setting : radii
+ Parameter set :opls
+ Database file :solv.dat
+ Using previously read database :
+ Number of entries : 7
+ Number of equivalences : 0
+ Assignments made : 2
+Main >
+Main > print apar mol1 end
+
+ PRINT MODULE
+ PRINTING ATOMIC PARAMETER INFORMATION
+ Atom Residue Coordinates(x,y,z) Charge Radii
+ 1 ch3 meo 1 0.000 0.000 0.527 -0.020 1.888
+ 2 o meo 1 0.000 0.000 -0.783 -0.980 1.535
+ Center of Geometry of this list of Atoms(x,y,z)
+ 0.000 0.000 -0.128
+ Total Charge of this list of Atoms
+ -1.000
+
+
+Main >
+Main > elec ! calculate the electrostatic potential
+Elec > mol 1 ! for methoxide
+Elec > bcfl 2 ! using boundary condition 2
+Elec > spacing 0.25 ! grid spacing
+Elec > dime 60 60 60 ! grid dimensions
+Elec > sdie 78 ! solvent dielectric
+Elec > center ! centering the grid on the molecule
+Elec > end
+ ELECTROSTATIC MODULE
+ GRID CONSTANTS
+ Grid dimensioned to (same dime) : user values
+ Grid dimensions (dime # # #) : 60, 60, 60
+ Grid located by (gcen,gcor,cent,same orig,gori) : centering on atoms
+ Grid origin : -7.625 A
+ -7.625 A
+ -7.753 A
+ Grid spacing set to (same dime) : user values
+ Grid spacing (grid #.#) : 0.250 A
+ Do analytic potential calculation (no/analyt) : F
+ DIELECTRIC MAP DEFINITIONS
+ Use probe-accessible surface definition (newmap): F
+ Utilize dielectric boundary smoothing (no/smooth) : T
+ BOUNDARY CONDITION CONSTANTS
+ Boundary condition flag (bcfl #) : 2
+ - sum of atoms as independent DH spheres
+ ENVIRONMENTAL CONSTANTS
+ Interior dielectric constant (pdie #.#) : 2.000
+ Interior permittivity :0.1146E-05 e^2ps^2/amuA^3
+ Solvent dielectric constant (sdie #.#) : 78.000
+ Solvent permittivity :0.4468E-04 e^2ps^2/amuA^3
+ Temperature (temp #.#) : 300.000 K
+ Ionic strength (ions #.#) : 0.000 mM
+ Debye-Huckel parameter : 0.000 1/A
+ ATOM SELECTION
+ Number of atoms selected (mol#...) : 2
+ X-coordinate of the center of geometry : 0.000 A
+ Y-coordinate of the center of geometry : 0.000 A
+ Z-coordinate of the center of geometry : -0.128 A
+ Net charge of the selected atoms : -1.000 e
+ Effective radius of the selected atoms : 1.888 A
+ ITERATION VALUES
+ Maximum iterations (maxi #) : 100
+ Convergence criteria (conv #.#) :0.1000E-05
+ Linear equation solver flag (solv #) : 1
+ - incomplete Cholesky preconditioned conjugate gradient
+ PERFORMING SETUP AND CALCULATION
+ ITERATION SUMMARY
+ Iterations required : 75
+ Norm of the constant vector :0.1838E+03
+ Norm of the residual vector :0.1567E-03
+ Convergence achieved :0.8525E-06
+Main > print ! print
+Print > elec energy ! the electrostatic energy
+Print > mol 1 ! of solvated system
+Print > end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic energy for selected atoms :0.384789E+03 kcal/mol
+ ASSIGNMENT
+ Set the variable: energy = 0.38478945504183E+03
+
+
+Main >
+Main > assign ! save
+Assign > e1 = $energy ! the energy in the user variable e1
+Eval > end
+ ASSIGNMENT
+ Set the variable: e1 = 0.38478945504183E+03
+Main >
+Main > elec ! calculate the electrostatic potential
+Elec > mol 1 ! for methoxide
+Elec > bcfl 2 ! using boundary condition 2
+Elec > spacing 0.25 ! grid spacing
+Elec > dime 60 60 60 ! grid dimensions
+Elec > sdie 1 ! in vacuo dielectric
+Elec > center ! centering the grid on the molecule
+Elec > end
+ ELECTROSTATIC MODULE
+ GRID CONSTANTS
+ Grid dimensioned to (same dime) : user values
+ Grid dimensions (dime # # #) : 60, 60, 60
+ Grid located by (gcen,gcor,cent,same orig,gori) : centering on atoms
+ Grid origin : -7.625 A
+ -7.625 A
+ -7.753 A
+ Grid spacing set to (same dime) : user values
+ Grid spacing (grid #.#) : 0.250 A
+ Do analytic potential calculation (no/analyt) : F
+ DIELECTRIC MAP DEFINITIONS
+ Use probe-accessible surface definition (newmap): F
+ Utilize dielectric boundary smoothing (no/smooth) : T
+ BOUNDARY CONDITION CONSTANTS
+ Boundary condition flag (bcfl #) : 2
+ - sum of atoms as independent DH spheres
+ ENVIRONMENTAL CONSTANTS
+ Interior dielectric constant (pdie #.#) : 2.000
+ Interior permittivity :0.1146E-05 e^2ps^2/amuA^3
+ Solvent dielectric constant (sdie #.#) : 1.000
+ Solvent permittivity :0.5728E-06 e^2ps^2/amuA^3
+ Temperature (temp #.#) : 300.000 K
+ Ionic strength (ions #.#) : 0.000 mM
+ Debye-Huckel parameter : 0.000 1/A
+ ATOM SELECTION
+ Number of atoms selected (mol#...) : 2
+ X-coordinate of the center of geometry : 0.000 A
+ Y-coordinate of the center of geometry : 0.000 A
+ Z-coordinate of the center of geometry : -0.128 A
+ Net charge of the selected atoms : -1.000 e
+ Effective radius of the selected atoms : 1.888 A
+ ITERATION VALUES
+ Maximum iterations (maxi #) : 100
+ Convergence criteria (conv #.#) :0.1000E-05
+ Linear equation solver flag (solv #) : 1
+ - incomplete Cholesky preconditioned conjugate gradient
+ PERFORMING SETUP AND CALCULATION
+ ITERATION SUMMARY
+ Iterations required : 68
+ Norm of the constant vector :0.1838E+03
+ Norm of the residual vector :0.1519E-03
+ Convergence achieved :0.8260E-06
+Main > print ! print
+Print > elec energy ! the electrostatic energy
+Print > mol 1 ! of solvated system
+Print > end
+
+ PRINT MODULE
+ PRINTING ELECTROSTATICS
+ Electrostatic energy for selected atoms :0.477945E+03 kcal/mol
+ ASSIGNMENT
+ Set the variable: energy = 0.47794490369283E+03
+
+
+Main >
+Main > assign ! save
+Assign > e2 = $energy ! the energy in the user variable e2
+Eval > end
+ ASSIGNMENT
+ Set the variable: e2 = 0.47794490369283E+03
+Main >
+Main > assign ! calculate the solvation energy
+Assign > emeo = $e1 ! of methoxide as the solvated energy
+Eval > $e2 - ! minus the in vacuo energy
+Eval > end
+ ASSIGNMENT
+ Set the variable: emeo = -.93155448650995E+02
+Main >
+Main > assign ! calculate the difference in solvation
+Assign > ediff = $emeo ! energy between methanol and methoxide
+Eval > $emeoh -
+Eval > end
+ ASSIGNMENT
+ Set the variable: ediff = -.84653687850923E+02
+Main >
+Main > stop
+ UHBD termination
+ date/time : 30-May-95 17:50:56
+ total CPU seconds : 211.970
+
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/apbs-mol.in b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/apbs-mol.in
new file mode 100644
index 0000000000000000000000000000000000000000..7769d660f94023e3fcfe2659dc5ae2e90929efe7
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/apbs-mol.in
@@ -0,0 +1,111 @@
+##########################################################################
+# ELECTROSTATIC ENERGY FOR METHANOL -> METHOXIDE IONIZATION
+##########################################################################
+
+read
+ mol pqr methanol.pqr
+ mol pqr methoxide.pqr
+end
+
+# METHANOL SOLVATION ENERGY -- SOLVATED STATE
+elec name methanol-solv
+ mg-manual
+ dime 65 65 65
+ grid 0.25 0.25 0.25
+ gcent mol 1
+ mol 1
+ lpbe
+ bcfl mdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm mol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 300.00
+ calcenergy total
+ calcforce no
+end
+
+# METHANOL SOLVATION ENERGY -- REFERENCE STATE
+elec name methanol-ref
+ mg-manual
+ dime 65 65 65
+ grid 0.25 0.25 0.25
+ gcent mol 1
+ mol 1
+ lpbe
+ bcfl mdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 1.00
+ chgm spl0
+ srfm mol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 300.00
+ calcenergy total
+ calcforce no
+end
+
+# METHOXIDE SOLVATION ENERGY -- SOLVATED STATE
+elec name methoxide-solv
+ mg-manual
+ dime 65 65 65
+ grid 0.25 0.25 0.25
+ gcent mol 2
+ mol 2
+ lpbe
+ bcfl mdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm mol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 300.00
+ calcenergy total
+ calcforce no
+end
+
+# METHOXIDE SOLVATION ENERGY -- REFERENCE STATE
+elec name methoxide-ref
+ mg-manual
+ dime 65 65 65
+ grid 0.25 0.25 0.25
+ gcent mol 2
+ mol 2
+ lpbe
+ bcfl mdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 1.0
+ chgm spl0
+ srfm mol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 300.00
+ calcenergy total
+ calcforce no
+end
+
+# Methanol solvation energy
+print elecEnergy methanol-solv - methanol-ref end
+
+# Methoxide solvation energy
+print elecEnergy methoxide-solv - methoxide-ref end
+
+# Solvation energy difference
+print elecEnergy methoxide-solv - methoxide-ref - methanol-solv + methanol-ref end
+
+quit
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/apbs-mol.out b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/apbs-mol.out
new file mode 100644
index 0000000000000000000000000000000000000000..bb5153a99a34a8b52a69d40e934dcda4a7d38c77
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/apbs-mol.out
@@ -0,0 +1,213 @@
+
+
+----------------------------------------------------------------------
+ APBS -- Adaptive Poisson-Boltzmann Solver
+ Version APBS 3.4.1
+
+ Nathan A. Baker (nathan.baker@pnnl.gov)
+ Pacific Northwest National Laboratory
+
+ Additional contributing authors listed in the code documentation.
+
+ Copyright (c) 2010-2020 Battelle Memorial Institute. Developed at the Pacific
+ Northwest National Laboratory, operated by Battelle Memorial Institute, Pacific
+ Northwest Division for the U.S. Department of Energy.
+
+ Portions Copyright (c) 2002-2010, Washington University in St. Louis.
+ Portions Copyright (c) 2002-2020, Nathan A. Baker.
+ Portions Copyright (c) 1999-2002, The Regents of the University of California.
+ Portions Copyright (c) 1995, Michael Holst.
+ All rights reserved.
+
+ Redistribution and use in source and binary forms, with or without
+ modification, are permitted provided that the following conditions are met:
+
+ * Redistributions of source code must retain the above copyright notice, this
+ list of conditions and the following disclaimer.
+
+ * Redistributions in binary form must reproduce the above copyright notice,
+ this list of conditions and the following disclaimer in the documentation
+ and/or other materials provided with the distribution.
+
+ * Neither the name of the developer nor the names of its contributors may be
+ used to endorse or promote products derived from this software without
+ specific prior written permission.
+
+ THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+----------------------------------------------------------------------
+ APBS uses FETK (the Finite Element ToolKit) to solve the
+ Poisson-Boltzmann equation numerically. FETK is a portable collection
+ of finite element modeling class libraries developed by the Michael Holst
+ research group and written in an object-oriented form of C. FEtk is
+ designed to solve general coupled systems of nonlinear partial differential
+ equations using adaptive finite element methods, inexact Newton methods,
+ and algebraic multilevel methods. More information about FEtk may be found
+ at .
+----------------------------------------------------------------------
+ APBS also uses Aqua to solve the Poisson-Boltzmann equation numerically.
+ Aqua is a modified form of the Holst group PMG library
+ which has been modified by Patrice Koehl
+ for improved efficiency and
+ memory usage when solving the Poisson-Boltzmann equation.
+----------------------------------------------------------------------
+ Please cite your use of APBS as:
+
+ Baker NA, Sept D, Joseph S, Holst MJ, McCammon JA. Electrostatics of
+ nanosystems: application to microtubules and the ribosome. Proc.
+ Natl. Acad. Sci. USA 98, 10037-10041 2001.
+
+
+This executable compiled on Apr 29 2022 at 19:42:46
+
+Parsing input file apbs-mol.in...
+rank 0 size 1...
+Parsed input file.
+Got paths for 2 molecules
+Reading PQR-format atom data from methanol.pqr.
+ 3 atoms
+ Centered at (3.086e-01, 0.000e+00, -2.417e-01)
+ Net charge 5.55e-17 e
+Reading PQR-format atom data from methoxide.pqr.
+ 2 atoms
+ Centered at (0.000e+00, 0.000e+00, -1.279e-01)
+ Net charge -1.00e+00 e
+Preparing to run 4 PBE calculations.
+----------------------------------------
+CALCULATION #1 (methanol-solv): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.253 MB total, 61.253 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 16.000 x 16.000 x 16.000
+ Grid center: (0.309, 0.000, -0.242)
+ Multigrid levels: 5
+ Molecule ID: 1
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition; no smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 300.000 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.847663548071E+03 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #2 (methanol-ref): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.253 MB total, 61.328 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 16.000 x 16.000 x 16.000
+ Grid center: (0.309, 0.000, -0.242)
+ Multigrid levels: 5
+ Molecule ID: 1
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 1.000
+ Using "molecular" surface definition; no smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 300.000 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.883912182952E+03 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #3 (methoxide-solv): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.250 MB total, 61.328 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 16.000 x 16.000 x 16.000
+ Grid center: (0.000, 0.000, -0.128)
+ Multigrid levels: 5
+ Molecule ID: 2
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition; no smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 300.000 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 2.732623683321E+03 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #4 (methoxide-ref): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.250 MB total, 61.328 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 16.000 x 16.000 x 16.000
+ Grid center: (0.000, 0.000, -0.128)
+ Multigrid levels: 5
+ Molecule ID: 2
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 1.000
+ Using "molecular" surface definition; no smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 300.000 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 3.123035854133E+03 kJ/mol
+ Calculating forces...
+----------------------------------------
+PRINT STATEMENTS
+
+print energy 1 (methanol-solv) - 2 (methanol-ref) end
+ Local net energy (PE 0) = -3.624863488074E+01 kJ/mol
+ Global net ELEC energy = -3.624863488074E+01 kJ/mol
+
+print energy 3 (methoxide-solv) - 4 (methoxide-ref) end
+ Local net energy (PE 0) = -3.904121708125E+02 kJ/mol
+ Global net ELEC energy = -3.904121708125E+02 kJ/mol
+
+print energy 3 (methoxide-solv) - 4 (methoxide-ref) - 1 (methanol-solv) + 2 (methanol-ref) end
+ Local net energy (PE 0) = -3.541635359318E+02 kJ/mol
+ Global net ELEC energy = -3.541635359318E+02 kJ/mol
+----------------------------------------
+CLEANING UP AND SHUTTING DOWN...
+Destroying force arrays.
+No energy arrays to destroy.
+Destroying multigrid structures.
+Destroying finite element structures.
+Destroying 2 molecules
+Final memory usage: 0.001 MB total, 61.328 MB high water
+
+
+Thanks for using APBS!
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/apbs-smol.in b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/apbs-smol.in
new file mode 100644
index 0000000000000000000000000000000000000000..cf6ed5423b32e1bdd7e84c01bc2c8a2d8a27d37c
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/apbs-smol.in
@@ -0,0 +1,111 @@
+##########################################################################
+# ELECTROSTATIC ENERGY FOR METHANOL -> METHOXIDE IONIZATION
+##########################################################################
+
+read
+ mol pqr methanol.pqr
+ mol pqr methoxide.pqr
+end
+
+# METHANOL SOLVATION ENERGY -- SOLVATED STATE
+elec name methanol-solv
+ mg-manual
+ dime 65 65 65
+ grid 0.25 0.25 0.25
+ gcent mol 1
+ mol 1
+ lpbe
+ bcfl mdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm smol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 300.00
+ calcenergy total
+ calcforce no
+end
+
+# METHANOL SOLVATION ENERGY -- REFERENCE STATE
+elec name methanol-ref
+ mg-manual
+ dime 65 65 65
+ grid 0.25 0.25 0.25
+ gcent mol 1
+ mol 1
+ lpbe
+ bcfl mdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 1.00
+ chgm spl0
+ srfm smol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 300.00
+ calcenergy total
+ calcforce no
+end
+
+# METHOXIDE SOLVATION ENERGY -- SOLVATED STATE
+elec name methoxide-solv
+ mg-manual
+ dime 65 65 65
+ grid 0.25 0.25 0.25
+ gcent mol 2
+ mol 2
+ lpbe
+ bcfl mdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 78.00
+ chgm spl0
+ srfm smol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 300.00
+ calcenergy total
+ calcforce no
+end
+
+# METHOXIDE SOLVATION ENERGY -- REFERENCE STATE
+elec name methoxide-ref
+ mg-manual
+ dime 65 65 65
+ grid 0.25 0.25 0.25
+ gcent mol 2
+ mol 2
+ lpbe
+ bcfl mdh
+ ion charge 1 conc 0.000 radius 2.0
+ ion charge -1 conc 0.000 radius 2.0
+ pdie 2.0
+ sdie 1.0
+ chgm spl0
+ srfm smol
+ srad 0.0
+ swin 0.3
+ sdens 10.0
+ temp 300.00
+ calcenergy total
+ calcforce no
+end
+
+# Methanol solvation energy
+print elecEnergy methanol-solv - methanol-ref end
+
+# Methoxide solvation energy
+print elecEnergy methoxide-solv - methoxide-ref end
+
+# Solvation energy difference
+print elecEnergy methoxide-solv - methoxide-ref - methanol-solv + methanol-ref end
+
+quit
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/apbs-smol.out b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/apbs-smol.out
new file mode 100644
index 0000000000000000000000000000000000000000..3672b31c254ada98f2df79d2c06ac4d56b067112
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/apbs-smol.out
@@ -0,0 +1,213 @@
+
+
+----------------------------------------------------------------------
+ APBS -- Adaptive Poisson-Boltzmann Solver
+ Version APBS 3.4.1
+
+ Nathan A. Baker (nathan.baker@pnnl.gov)
+ Pacific Northwest National Laboratory
+
+ Additional contributing authors listed in the code documentation.
+
+ Copyright (c) 2010-2020 Battelle Memorial Institute. Developed at the Pacific
+ Northwest National Laboratory, operated by Battelle Memorial Institute, Pacific
+ Northwest Division for the U.S. Department of Energy.
+
+ Portions Copyright (c) 2002-2010, Washington University in St. Louis.
+ Portions Copyright (c) 2002-2020, Nathan A. Baker.
+ Portions Copyright (c) 1999-2002, The Regents of the University of California.
+ Portions Copyright (c) 1995, Michael Holst.
+ All rights reserved.
+
+ Redistribution and use in source and binary forms, with or without
+ modification, are permitted provided that the following conditions are met:
+
+ * Redistributions of source code must retain the above copyright notice, this
+ list of conditions and the following disclaimer.
+
+ * Redistributions in binary form must reproduce the above copyright notice,
+ this list of conditions and the following disclaimer in the documentation
+ and/or other materials provided with the distribution.
+
+ * Neither the name of the developer nor the names of its contributors may be
+ used to endorse or promote products derived from this software without
+ specific prior written permission.
+
+ THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+----------------------------------------------------------------------
+ APBS uses FETK (the Finite Element ToolKit) to solve the
+ Poisson-Boltzmann equation numerically. FETK is a portable collection
+ of finite element modeling class libraries developed by the Michael Holst
+ research group and written in an object-oriented form of C. FEtk is
+ designed to solve general coupled systems of nonlinear partial differential
+ equations using adaptive finite element methods, inexact Newton methods,
+ and algebraic multilevel methods. More information about FEtk may be found
+ at .
+----------------------------------------------------------------------
+ APBS also uses Aqua to solve the Poisson-Boltzmann equation numerically.
+ Aqua is a modified form of the Holst group PMG library
+ which has been modified by Patrice Koehl
+ for improved efficiency and
+ memory usage when solving the Poisson-Boltzmann equation.
+----------------------------------------------------------------------
+ Please cite your use of APBS as:
+
+ Baker NA, Sept D, Joseph S, Holst MJ, McCammon JA. Electrostatics of
+ nanosystems: application to microtubules and the ribosome. Proc.
+ Natl. Acad. Sci. USA 98, 10037-10041 2001.
+
+
+This executable compiled on Apr 29 2022 at 19:42:46
+
+Parsing input file apbs-smol.in...
+rank 0 size 1...
+Parsed input file.
+Got paths for 2 molecules
+Reading PQR-format atom data from methanol.pqr.
+ 3 atoms
+ Centered at (3.086e-01, 0.000e+00, -2.417e-01)
+ Net charge 5.55e-17 e
+Reading PQR-format atom data from methoxide.pqr.
+ 2 atoms
+ Centered at (0.000e+00, 0.000e+00, -1.279e-01)
+ Net charge -1.00e+00 e
+Preparing to run 4 PBE calculations.
+----------------------------------------
+CALCULATION #1 (methanol-solv): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.253 MB total, 61.253 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 16.000 x 16.000 x 16.000
+ Grid center: (0.309, 0.000, -0.242)
+ Multigrid levels: 5
+ Molecule ID: 1
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition;harmonic average smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 300.000 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.847860440020E+03 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #2 (methanol-ref): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.253 MB total, 61.328 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 16.000 x 16.000 x 16.000
+ Grid center: (0.309, 0.000, -0.242)
+ Multigrid levels: 5
+ Molecule ID: 1
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 1.000
+ Using "molecular" surface definition;harmonic average smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 300.000 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 1.885436377745E+03 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #3 (methoxide-solv): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.250 MB total, 61.328 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 16.000 x 16.000 x 16.000
+ Grid center: (0.000, 0.000, -0.128)
+ Multigrid levels: 5
+ Molecule ID: 2
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 78.000
+ Using "molecular" surface definition;harmonic average smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 300.000 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 2.734040568569E+03 kJ/mol
+ Calculating forces...
+----------------------------------------
+CALCULATION #4 (methoxide-ref): MULTIGRID
+ Setting up problem...
+ Vpbe_ctor: Using max ion radius (2 A) for exclusion function
+ Debye length: 0 A
+ Current memory usage: 61.250 MB total, 61.328 MB high water
+ Using linear spline charge discretization.
+ Grid dimensions: 65 x 65 x 65
+ Grid spacings: 0.250 x 0.250 x 0.250
+ Grid lengths: 16.000 x 16.000 x 16.000
+ Grid center: (0.000, 0.000, -0.128)
+ Multigrid levels: 5
+ Molecule ID: 2
+ Linearized traditional PBE
+ Multiple Debye-Huckel sphere boundary conditions
+ 2 ion species (0.000 M ionic strength):
+ 2.000 A-radius, 1.000 e-charge, 0.000 M concentration
+ 2.000 A-radius, -1.000 e-charge, 0.000 M concentration
+ Solute dielectric: 2.000
+ Solvent dielectric: 1.000
+ Using "molecular" surface definition;harmonic average smoothing
+ Solvent probe radius: 0.000 A
+ Temperature: 300.000 K
+ Electrostatic energies will be calculated
+ Total electrostatic energy = 3.125279428954E+03 kJ/mol
+ Calculating forces...
+----------------------------------------
+PRINT STATEMENTS
+
+print energy 1 (methanol-solv) - 2 (methanol-ref) end
+ Local net energy (PE 0) = -3.757593772493E+01 kJ/mol
+ Global net ELEC energy = -3.757593772493E+01 kJ/mol
+
+print energy 3 (methoxide-solv) - 4 (methoxide-ref) end
+ Local net energy (PE 0) = -3.912388603848E+02 kJ/mol
+ Global net ELEC energy = -3.912388603848E+02 kJ/mol
+
+print energy 3 (methoxide-solv) - 4 (methoxide-ref) - 1 (methanol-solv) + 2 (methanol-ref) end
+ Local net energy (PE 0) = -3.536629226599E+02 kJ/mol
+ Global net ELEC energy = -3.536629226599E+02 kJ/mol
+----------------------------------------
+CLEANING UP AND SHUTTING DOWN...
+Destroying force arrays.
+No energy arrays to destroy.
+Destroying multigrid structures.
+Destroying finite element structures.
+Destroying 2 molecules
+Final memory usage: 0.001 MB total, 61.328 MB high water
+
+
+Thanks for using APBS!
+
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/io.mc b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/io.mc
new file mode 100644
index 0000000000000000000000000000000000000000..0b249da6a1cee4e1276d5fc15d48a10974c4d22b
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/io.mc
@@ -0,0 +1,1188 @@
+##############################################################################
+# MC-shell I/O capture file.
+# Creation Date and Time: Fri Apr 29 19:48:50 2022
+
+##############################################################################
+Hello world from PE 0
+Vnm_tstart: starting timer 26 (APBS WALL CLOCK)..
+NOsh_parseInput: Starting file parsing...
+NOsh: Parsing READ section
+NOsh: Storing molecule 0 path methanol.pqr
+NOsh: Storing molecule 1 path methoxide.pqr
+NOsh: Done parsing READ section
+NOsh: Done parsing READ section (nmol=2, ndiel=0, nkappa=0, ncharge=0, npot=0)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 1)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 2)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 3)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 4)
+NOsh: Parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing file (got QUIT)
+Valist_readPQR: Counted 3 atoms
+Valist_getStatistics: Max atom coordinate: (0.737, 0, 0.6556)
+Valist_getStatistics: Min atom coordinate: (-0.1197, 0, -1.139)
+Valist_getStatistics: Molecule center: (0.30865, 0, -0.2417)
+Valist_readPQR: Counted 2 atoms
+Valist_getStatistics: Max atom coordinate: (0, 0, 0.5274)
+Valist_getStatistics: Min atom coordinate: (0, 0, -0.7831)
+Valist_getStatistics: Molecule center: (0, 0, -0.12785)
+NOsh_setupCalc: Mapping ELEC statement 0 (1) to calculation 0 (1)
+NOsh_setupCalc: Mapping ELEC statement 1 (2) to calculation 1 (2)
+NOsh_setupCalc: Mapping ELEC statement 2 (3) to calculation 2 (3)
+NOsh_setupCalc: Mapping ELEC statement 3 (4) to calculation 3 (4)
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 2.83039
+Vpbe_ctor2: solute dimensions = 3.775 x 3.775 x 4.8153
+Vpbe_ctor2: solute charge = 5.55112e-17
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 6999.55
+Vpbe_ctor2: Constructing Vclist with 7 x 7 x 9 table
+Vclist_ctor2: Using 7 x 7 x 9 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (13.3172, 12.4605, 14.2551)
+Vclist_setupGrid: Grid lower corner = (-6.34995, -6.23025, -7.36925)
+Vclist_assignAtoms: Have 582 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 241.905
+Vacc_storeParms: Using 2466-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.000292
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.155100e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 1.048200e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.511200e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 6.034300e-02
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 2.930795e-01
+Vprtstp: contraction number = 2.930795e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 5.745783e-02
+Vprtstp: contraction number = 1.960486e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.291921e-02
+Vprtstp: contraction number = 2.248467e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 3.215817e-03
+Vprtstp: contraction number = 2.489175e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 8.665895e-04
+Vprtstp: contraction number = 2.694772e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 2.499935e-04
+Vprtstp: contraction number = 2.884797e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 7.465175e-05
+Vprtstp: contraction number = 2.986147e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 2.262207e-05
+Vprtstp: contraction number = 3.030347e-01
+Vprtstp: iteration = 9
+Vprtstp: relative residual = 6.931645e-06
+Vprtstp: contraction number = 3.064107e-01
+Vprtstp: iteration = 10
+Vprtstp: relative residual = 2.158998e-06
+Vprtstp: contraction number = 3.114698e-01
+Vprtstp: iteration = 11
+Vprtstp: relative residual = 6.836605e-07
+Vprtstp: contraction number = 3.166565e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 1.693130e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 2.137140e-01
+Vpmg_setPart: lower corner = (-7.69135, -8, -8.2417)
+Vpmg_setPart: upper corner = (8.30865, 8, 7.7583)
+Vpmg_setPart: actual minima = (-7.69135, -8, -8.2417)
+Vpmg_setPart: actual maxima = (8.30865, 8, 7.7583)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.481476875907E+03 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 2.500000e-05
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 2.83039
+Vpbe_ctor2: solute dimensions = 3.775 x 3.775 x 4.8153
+Vpbe_ctor2: solute charge = 5.55112e-17
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 6999.55
+Vpbe_ctor2: Constructing Vclist with 7 x 7 x 9 table
+Vclist_ctor2: Using 7 x 7 x 9 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (13.3172, 12.4605, 14.2551)
+Vclist_setupGrid: Grid lower corner = (-6.34995, -6.23025, -7.36925)
+Vclist_assignAtoms: Have 582 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 241.905
+Vacc_storeParms: Using 2466-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.000215
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.425400e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 8.712000e-03
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.497900e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 2.876080e-01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.518468e-01
+Vprtstp: contraction number = 1.518468e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.503181e-02
+Vprtstp: contraction number = 9.899323e-02
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.514792e-03
+Vprtstp: contraction number = 1.007724e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.567852e-04
+Vprtstp: contraction number = 1.035028e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.658357e-05
+Vprtstp: contraction number = 1.057725e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.782567e-06
+Vprtstp: contraction number = 1.074900e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.936135e-07
+Vprtstp: contraction number = 1.086150e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 1.044610e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.462860e-01
+Vpmg_setPart: lower corner = (-7.69135, -8, -8.2417)
+Vpmg_setPart: upper corner = (8.30865, 8, 7.7583)
+Vpmg_setPart: actual minima = (-7.69135, -8, -8.2417)
+Vpmg_setPart: actual maxima = (8.30865, 8, 7.7583)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.510541428496E+03 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 2.400000e-05
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 2.54275
+Vpbe_ctor2: solute dimensions = 3.775 x 3.775 x 4.733
+Vpbe_ctor2: solute charge = -1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 6999.55
+Vpbe_ctor2: Constructing Vclist with 7 x 7 x 9 table
+Vclist_ctor2: Using 7 x 7 x 9 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (12.4605, 12.4605, 13.771)
+Vclist_setupGrid: Grid lower corner = (-6.23025, -6.23025, -7.01335)
+Vclist_assignAtoms: Have 493 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 241.905
+Vacc_storeParms: Using 2466-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.000110
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.326200e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 4.571000e-03
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.956700e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 4.433860e-01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.228747e-01
+Vprtstp: contraction number = 1.228747e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.594204e-02
+Vprtstp: contraction number = 1.297423e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 2.819084e-03
+Vprtstp: contraction number = 1.768333e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 6.743465e-04
+Vprtstp: contraction number = 2.392077e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.922278e-04
+Vprtstp: contraction number = 2.850579e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 5.901512e-05
+Vprtstp: contraction number = 3.070061e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.864027e-05
+Vprtstp: contraction number = 3.158558e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 5.957639e-06
+Vprtstp: contraction number = 3.196112e-01
+Vprtstp: iteration = 9
+Vprtstp: relative residual = 1.915327e-06
+Vprtstp: contraction number = 3.214910e-01
+Vprtstp: iteration = 10
+Vprtstp: relative residual = 6.179105e-07
+Vprtstp: contraction number = 3.226135e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 1.465360e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.828820e-01
+Vpmg_setPart: lower corner = (-8, -8, -8.12785)
+Vpmg_setPart: upper corner = (8, 8, 7.87215)
+Vpmg_setPart: actual minima = (-8, -8, -8.12785)
+Vpmg_setPart: actual maxima = (8, 8, 7.87215)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 2.191047608004E+03 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 4.800000e-05
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 2.54275
+Vpbe_ctor2: solute dimensions = 3.775 x 3.775 x 4.733
+Vpbe_ctor2: solute charge = -1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 6999.55
+Vpbe_ctor2: Constructing Vclist with 7 x 7 x 9 table
+Vclist_ctor2: Using 7 x 7 x 9 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (12.4605, 12.4605, 13.771)
+Vclist_setupGrid: Grid lower corner = (-6.23025, -6.23025, -7.01335)
+Vclist_assignAtoms: Have 493 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 241.905
+Vacc_storeParms: Using 2466-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.000165
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 1.091000e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 4.448000e-03
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.817900e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 6.373860e-01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.134958e-01
+Vprtstp: contraction number = 1.134958e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.163039e-02
+Vprtstp: contraction number = 1.024742e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.223531e-03
+Vprtstp: contraction number = 1.052012e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.298612e-04
+Vprtstp: contraction number = 1.061364e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.389261e-05
+Vprtstp: contraction number = 1.069805e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.498256e-06
+Vprtstp: contraction number = 1.078455e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.625625e-07
+Vprtstp: contraction number = 1.085012e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 1.021460e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.369680e-01
+Vpmg_setPart: lower corner = (-8, -8, -8.12785)
+Vpmg_setPart: upper corner = (8, 8, 7.87215)
+Vpmg_setPart: actual minima = (-8, -8, -8.12785)
+Vpmg_setPart: actual maxima = (8, 8, 7.87215)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 2.504084363930E+03 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 2.400000e-05
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+printEnergy: Performing global reduction (sum)
+Vcom_reduce: Not compiled with MPI, doing simple copy.
+printEnergy: Performing global reduction (sum)
+Vcom_reduce: Not compiled with MPI, doing simple copy.
+printEnergy: Performing global reduction (sum)
+Vcom_reduce: Not compiled with MPI, doing simple copy.
+Vnm_tstop: stopping timer 26 (APBS WALL CLOCK). CPU TIME = 7.407810e-01
+##############################################################################
+# MC-shell I/O capture file.
+# Creation Date and Time: Fri Apr 29 19:48:51 2022
+
+##############################################################################
+Hello world from PE 0
+Vnm_tstart: starting timer 26 (APBS WALL CLOCK)..
+NOsh_parseInput: Starting file parsing...
+NOsh: Parsing READ section
+NOsh: Storing molecule 0 path methanol.pqr
+NOsh: Storing molecule 1 path methoxide.pqr
+NOsh: Done parsing READ section
+NOsh: Done parsing READ section (nmol=2, ndiel=0, nkappa=0, ncharge=0, npot=0)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 1)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 2)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 3)
+NOsh: Parsing ELEC section
+NOsh_parseMG: Parsing parameters for MG calculation
+NOsh_parseMG: Parsing dime...
+PBEparm_parseToken: trying dime...
+MGparm_parseToken: trying dime...
+NOsh_parseMG: Parsing grid...
+PBEparm_parseToken: trying grid...
+MGparm_parseToken: trying grid...
+NOsh_parseMG: Parsing gcent...
+PBEparm_parseToken: trying gcent...
+MGparm_parseToken: trying gcent...
+NOsh_parseMG: Parsing mol...
+PBEparm_parseToken: trying mol...
+NOsh_parseMG: Parsing lpbe...
+PBEparm_parseToken: trying lpbe...
+NOsh: parsed lpbe
+NOsh_parseMG: Parsing bcfl...
+PBEparm_parseToken: trying bcfl...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing ion...
+PBEparm_parseToken: trying ion...
+NOsh_parseMG: Parsing pdie...
+PBEparm_parseToken: trying pdie...
+NOsh_parseMG: Parsing sdie...
+PBEparm_parseToken: trying sdie...
+NOsh_parseMG: Parsing chgm...
+PBEparm_parseToken: trying chgm...
+MGparm_parseToken: trying chgm...
+NOsh_parseMG: Parsing srfm...
+PBEparm_parseToken: trying srfm...
+NOsh_parseMG: Parsing srad...
+PBEparm_parseToken: trying srad...
+NOsh_parseMG: Parsing swin...
+PBEparm_parseToken: trying swin...
+NOsh_parseMG: Parsing sdens...
+PBEparm_parseToken: trying sdens...
+NOsh_parseMG: Parsing temp...
+PBEparm_parseToken: trying temp...
+NOsh_parseMG: Parsing calcenergy...
+PBEparm_parseToken: trying calcenergy...
+NOsh_parseMG: Parsing calcforce...
+PBEparm_parseToken: trying calcforce...
+NOsh_parseMG: Parsing end...
+MGparm_check: checking MGparm object of type 0.
+NOsh: nlev = 5, dime = (65, 65, 65)
+NOsh: Done parsing ELEC section (nelec = 4)
+NOsh: Parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing PRINT section
+NOsh: Done parsing file (got QUIT)
+Valist_readPQR: Counted 3 atoms
+Valist_getStatistics: Max atom coordinate: (0.737, 0, 0.6556)
+Valist_getStatistics: Min atom coordinate: (-0.1197, 0, -1.139)
+Valist_getStatistics: Molecule center: (0.30865, 0, -0.2417)
+Valist_readPQR: Counted 2 atoms
+Valist_getStatistics: Max atom coordinate: (0, 0, 0.5274)
+Valist_getStatistics: Min atom coordinate: (0, 0, -0.7831)
+Valist_getStatistics: Molecule center: (0, 0, -0.12785)
+NOsh_setupCalc: Mapping ELEC statement 0 (1) to calculation 0 (1)
+NOsh_setupCalc: Mapping ELEC statement 1 (2) to calculation 1 (2)
+NOsh_setupCalc: Mapping ELEC statement 2 (3) to calculation 2 (3)
+NOsh_setupCalc: Mapping ELEC statement 3 (4) to calculation 3 (4)
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 2.83039
+Vpbe_ctor2: solute dimensions = 3.775 x 3.775 x 4.8153
+Vpbe_ctor2: solute charge = 5.55112e-17
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 6999.55
+Vpbe_ctor2: Constructing Vclist with 7 x 7 x 9 table
+Vclist_ctor2: Using 7 x 7 x 9 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (13.3172, 12.4605, 14.2551)
+Vclist_setupGrid: Grid lower corner = (-6.34995, -6.23025, -7.36925)
+Vclist_assignAtoms: Have 582 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 241.905
+Vacc_storeParms: Using 2466-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.000263
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 2.737500e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 9.355000e-03
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.592700e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 7.268200e-02
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 2.392714e-01
+Vprtstp: contraction number = 2.392714e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 3.068858e-02
+Vprtstp: contraction number = 1.282584e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 4.114062e-03
+Vprtstp: contraction number = 1.340584e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 5.840134e-04
+Vprtstp: contraction number = 1.419554e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 8.688423e-05
+Vprtstp: contraction number = 1.487710e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.352431e-05
+Vprtstp: contraction number = 1.556589e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 2.217054e-06
+Vprtstp: contraction number = 1.639311e-01
+Vprtstp: iteration = 8
+Vprtstp: relative residual = 3.821154e-07
+Vprtstp: contraction number = 1.723528e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 1.212620e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.621090e-01
+Vpmg_setPart: lower corner = (-7.69135, -8, -8.2417)
+Vpmg_setPart: upper corner = (8.30865, 8, 7.7583)
+Vpmg_setPart: actual minima = (-7.69135, -8, -8.2417)
+Vpmg_setPart: actual maxima = (8.30865, 8, 7.7583)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.481634746029E+03 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 2.200000e-05
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 2.83039
+Vpbe_ctor2: solute dimensions = 3.775 x 3.775 x 4.8153
+Vpbe_ctor2: solute charge = 5.55112e-17
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 6999.55
+Vpbe_ctor2: Constructing Vclist with 7 x 7 x 9 table
+Vclist_ctor2: Using 7 x 7 x 9 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (13.3172, 12.4605, 14.2551)
+Vclist_setupGrid: Grid lower corner = (-6.34995, -6.23025, -7.36925)
+Vclist_assignAtoms: Have 582 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 241.905
+Vacc_storeParms: Using 2466-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.000167
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 2.837500e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 8.349000e-03
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.338800e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 2.595520e-01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.514442e-01
+Vprtstp: contraction number = 1.514442e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.489761e-02
+Vprtstp: contraction number = 9.837030e-02
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.489436e-03
+Vprtstp: contraction number = 9.997821e-02
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.527481e-04
+Vprtstp: contraction number = 1.025543e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.597073e-05
+Vprtstp: contraction number = 1.045560e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.694780e-06
+Vprtstp: contraction number = 1.061179e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.817099e-07
+Vprtstp: contraction number = 1.072174e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 1.021610e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.377620e-01
+Vpmg_setPart: lower corner = (-7.69135, -8, -8.2417)
+Vpmg_setPart: upper corner = (8.30865, 8, 7.7583)
+Vpmg_setPart: actual minima = (-7.69135, -8, -8.2417)
+Vpmg_setPart: actual maxima = (8.30865, 8, 7.7583)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 1.511763544580E+03 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 2.300000e-05
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 2.54275
+Vpbe_ctor2: solute dimensions = 3.775 x 3.775 x 4.733
+Vpbe_ctor2: solute charge = -1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 6999.55
+Vpbe_ctor2: Constructing Vclist with 7 x 7 x 9 table
+Vclist_ctor2: Using 7 x 7 x 9 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (12.4605, 12.4605, 13.771)
+Vclist_setupGrid: Grid lower corner = (-6.23025, -6.23025, -7.01335)
+Vclist_assignAtoms: Have 493 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 241.905
+Vacc_storeParms: Using 2466-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.000111
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 2.494200e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 4.245000e-03
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.935500e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 4.239640e-01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.159916e-01
+Vprtstp: contraction number = 1.159916e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.226938e-02
+Vprtstp: contraction number = 1.057781e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.367454e-03
+Vprtstp: contraction number = 1.114526e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.693880e-04
+Vprtstp: contraction number = 1.238711e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 2.335143e-05
+Vprtstp: contraction number = 1.378576e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 3.539643e-06
+Vprtstp: contraction number = 1.515814e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 5.760895e-07
+Vprtstp: contraction number = 1.627536e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 1.007860e-01
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.363580e-01
+Vpmg_setPart: lower corner = (-8, -8, -8.12785)
+Vpmg_setPart: upper corner = (8, 8, 7.87215)
+Vpmg_setPart: actual minima = (-8, -8, -8.12785)
+Vpmg_setPart: actual maxima = (8, 8, 7.87215)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 2.192183682119E+03 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 2.500000e-05
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+Vnm_tstart: starting timer 27 (Setup timer)..
+Setting up PBE object...
+Vpbe_ctor2: solute radius = 2.54275
+Vpbe_ctor2: solute dimensions = 3.775 x 3.775 x 4.733
+Vpbe_ctor2: solute charge = -1
+Vpbe_ctor2: bulk ionic strength = 0
+Vpbe_ctor2: xkappa = 0
+Vpbe_ctor2: Debye length = 0
+Vpbe_ctor2: zkappa2 = 0
+Vpbe_ctor2: zmagic = 6999.55
+Vpbe_ctor2: Constructing Vclist with 7 x 7 x 9 table
+Vclist_ctor2: Using 7 x 7 x 9 hash table
+Vclist_ctor2: automatic domain setup.
+Vclist_ctor2: Using 2.5 max radius
+Vclist_setupGrid: Grid lengths = (12.4605, 12.4605, 13.771)
+Vclist_setupGrid: Grid lower corner = (-6.23025, -6.23025, -7.01335)
+Vclist_assignAtoms: Have 493 atom entries
+Vacc_storeParms: Surf. density = 10
+Vacc_storeParms: Max area = 241.905
+Vacc_storeParms: Using 2466-point reference sphere
+Setting up PDE object...
+Vpmp_ctor2: Using meth = 2, mgsolv = 1
+Setting PDE center to local center...
+Vpmg_fillco: filling in source term.
+fillcoCharge: Calling fillcoChargeSpline1...
+Vpmg_fillco: filling in source term.
+Vpmg_fillco: marking ion and solvent accessibility.
+fillcoCoef: Calling fillcoCoefMol...
+Vacc_SASA: Time elapsed: 0.000155
+Vpmg_fillco: done filling coefficient arrays
+Vpmg_fillco: filling boundary arrays
+Vpmg_fillco: done filling boundary arrays
+Vnm_tstop: stopping timer 27 (Setup timer). CPU TIME = 2.352700e-02
+Vnm_tstart: starting timer 28 (Solver timer)..
+Vnm_tstart: starting timer 30 (Vmgdrv2: fine problem setup)..
+Vbuildops: Fine: (065, 065, 065)
+Vbuildops: Operator stencil (lev, numdia) = (1, 4)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: fine problem setup). CPU TIME = 4.077000e-03
+Vnm_tstart: starting timer 30 (Vmgdrv2: coarse problem setup)..
+Vbuildops: Galer: (033, 033, 033)
+Vbuildops: Galer: (017, 017, 017)
+Vbuildops: Galer: (009, 009, 009)
+Vbuildops: Galer: (005, 005, 005)
+Vnm_tstop: stopping timer 30 (Vmgdrv2: coarse problem setup). CPU TIME = 2.817500e-02
+Vnm_tstart: starting timer 30 (Vmgdrv2: solve)..
+Vnm_tstop: stopping timer 40 (MG iteration). CPU TIME = 5.843900e-01
+Vprtstp: iteration = 0
+Vprtstp: relative residual = 1.000000e+00
+Vprtstp: contraction number = 1.000000e+00
+Vprtstp: iteration = 1
+Vprtstp: relative residual = 1.128724e-01
+Vprtstp: contraction number = 1.128724e-01
+Vprtstp: iteration = 2
+Vprtstp: relative residual = 1.154920e-02
+Vprtstp: contraction number = 1.023208e-01
+Vprtstp: iteration = 3
+Vprtstp: relative residual = 1.213784e-03
+Vprtstp: contraction number = 1.050969e-01
+Vprtstp: iteration = 4
+Vprtstp: relative residual = 1.286475e-04
+Vprtstp: contraction number = 1.059888e-01
+Vprtstp: iteration = 5
+Vprtstp: relative residual = 1.373654e-05
+Vprtstp: contraction number = 1.067766e-01
+Vprtstp: iteration = 6
+Vprtstp: relative residual = 1.477665e-06
+Vprtstp: contraction number = 1.075719e-01
+Vprtstp: iteration = 7
+Vprtstp: relative residual = 1.598211e-07
+Vprtstp: contraction number = 1.081578e-01
+Vnm_tstop: stopping timer 30 (Vmgdrv2: solve). CPU TIME = 9.843500e-02
+Vnm_tstop: stopping timer 28 (Solver timer). CPU TIME = 1.327480e-01
+Vpmg_setPart: lower corner = (-8, -8, -8.12785)
+Vpmg_setPart: upper corner = (8, 8, 7.87215)
+Vpmg_setPart: actual minima = (-8, -8, -8.12785)
+Vpmg_setPart: actual maxima = (8, 8, 7.87215)
+Vpmg_setPart: bflag[FRONT] = 0
+Vpmg_setPart: bflag[BACK] = 0
+Vpmg_setPart: bflag[LEFT] = 0
+Vpmg_setPart: bflag[RIGHT] = 0
+Vpmg_setPart: bflag[UP] = 0
+Vpmg_setPart: bflag[DOWN] = 0
+Vnm_tstart: starting timer 29 (Energy timer)..
+Vpmg_energy: calculating only q-phi energy
+Vpmg_energy: qfEnergy = 2.505883286802E+03 kT
+Vnm_tstop: stopping timer 29 (Energy timer). CPU TIME = 2.000000e-05
+Vnm_tstart: starting timer 30 (Force timer)..
+Vnm_tstop: stopping timer 30 (Force timer). CPU TIME = 1.000000e-06
+printEnergy: Performing global reduction (sum)
+Vcom_reduce: Not compiled with MPI, doing simple copy.
+printEnergy: Performing global reduction (sum)
+Vcom_reduce: Not compiled with MPI, doing simple copy.
+printEnergy: Performing global reduction (sum)
+Vcom_reduce: Not compiled with MPI, doing simple copy.
+Vnm_tstop: stopping timer 26 (APBS WALL CLOCK). CPU TIME = 6.839010e-01
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/methanol.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/methanol.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..f4620637f79e366770e0717a1931a09c3358ed49
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/methanol.pqr
@@ -0,0 +1,3 @@
+ATOM 1 CH3 MEOH 1 0.0190 0.0000 0.6556 0.2700 1.8875
+ATOM 2 O MEOH 1 -0.1197 0.0000 -0.7372 -0.7000 1.5350
+ATOM 3 H MEOH 1 0.7370 0.0000 -1.1390 0.4300 0.2000
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/methoxide.pqr b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/methoxide.pqr
new file mode 100644
index 0000000000000000000000000000000000000000..7abd8ed1ea16b574cef60d87f8f713437ec5b25a
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/examples/solv/methoxide.pqr
@@ -0,0 +1,2 @@
+ATOM 1 CH3 MEO 1 0.0000 0.0000 0.5274 -0.0200 1.8875
+ATOM 2 O MEO 1 0.0000 0.0000 -0.7831 -0.9800 1.5350
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tests/README.md b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tests/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..85413fbd82f5cd75aecc6c3e9489cb55d6e85172
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tests/README.md
@@ -0,0 +1,4 @@
+APBS validation and test cases
+==============================
+
+Please see [tests cases](https://apbs.readthedocs.io/en/latest/using/tests.html)
\ No newline at end of file
diff --git a/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tests/apbs_check_forces.py b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tests/apbs_check_forces.py
new file mode 100644
index 0000000000000000000000000000000000000000..769260c39d71140a3258dc376a802f6e9d810d10
--- /dev/null
+++ b/model/comp_surface/tools/transfer/APBS-3.4.1.Linux/share/apbs/tests/apbs_check_forces.py
@@ -0,0 +1,272 @@
+#! /usr/bin/env python
+
+"""
+Checks computed forces from an apbs run
+"""
+
+import sys
+import re
+from apbs_logger import Logger
+
+ERROR_TOLERANCE = 1e-6
+
+
+class PolarForce:
+ """
+ Exctracts and compares computations of polar forces
+ """
+
+ # A crazy regex pattern used to match label/value sets
+ patterns = [
+ r"\s+",
+ r"(?P