Add batch 74
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1azl/1azl_ligand.mol2 +118 -0
- 1azl/1azl_ligand.sdf +112 -0
- 1azl/1azl_protein_esmfold_aligned_tr_fix.pdb +1110 -0
- 1azl/1azl_protein_processed_fix.pdb +0 -0
- 1czc/1czc_ligand.mol2 +45 -0
- 1czc/1czc_ligand.sdf +39 -0
- 1czc/1czc_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1czc/1czc_protein_processed_fix.pdb +0 -0
- 1eei/1eei_ligand.mol2 +89 -0
- 1eei/1eei_ligand.sdf +79 -0
- 1eei/1eei_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1eei/1eei_protein_processed_fix.pdb +0 -0
- 1imx/1imx_ligand.mol2 +289 -0
- 1imx/1imx_ligand.sdf +279 -0
- 1imx/1imx_protein_esmfold_aligned_tr_fix.pdb +433 -0
- 1imx/1imx_protein_processed_fix.pdb +833 -0
- 1jld/1jld_ligand.mol2 +216 -0
- 1jld/1jld_ligand.sdf +206 -0
- 1jld/1jld_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1jld/1jld_protein_processed_fix.pdb +0 -0
- 1ksn/1ksn_ligand.mol2 +138 -0
- 1ksn/1ksn_ligand.sdf +126 -0
- 1ksn/1ksn_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ksn/1ksn_protein_processed_fix.pdb +0 -0
- 1msm/1msm_ligand.mol2 +175 -0
- 1msm/1msm_ligand.sdf +165 -0
- 1msm/1msm_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1msm/1msm_protein_processed_fix.pdb +0 -0
- 1nvr/1nvr_ligand.mol2 +147 -0
- 1nvr/1nvr_ligand.sdf +137 -0
- 1nvr/1nvr_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1nvr/1nvr_protein_processed_fix.pdb +0 -0
- 1ol2/1ol2_ligand.mol2 +228 -0
- 1ol2/1ol2_ligand.sdf +214 -0
- 1ol2/1ol2_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ol2/1ol2_protein_processed_fix.pdb +0 -0
- 1qaq/1qaq_ligand.mol2 +120 -0
- 1qaq/1qaq_ligand.sdf +112 -0
- 1qaq/1qaq_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1qaq/1qaq_protein_processed_fix.pdb +0 -0
- 1ule/1ule_ligand.mol2 +162 -0
- 1ule/1ule_ligand.sdf +152 -0
- 1ule/1ule_protein_esmfold_aligned_tr_fix.pdb +1191 -0
- 1ule/1ule_protein_processed_fix.pdb +0 -0
- 2c1n/2c1n_ligand.mol2 +261 -0
- 2c1n/2c1n_ligand.sdf +255 -0
- 2c1n/2c1n_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2c1n/2c1n_protein_processed_fix.pdb +0 -0
- 2ccu/2ccu_ligand.mol2 +129 -0
- 2ccu/2ccu_ligand.sdf +117 -0
1azl/1azl_ligand.mol2
ADDED
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@@ -0,0 +1,118 @@
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| 1 |
+
###
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| 2 |
+
### Created by X-TOOL on Fri Nov 18 12:15:53 2016
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| 3 |
+
###
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| 4 |
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| 5 |
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@<TRIPOS>MOLECULE
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| 6 |
+
1azl_ligand
|
| 7 |
+
50 52 1 0 0
|
| 8 |
+
SMALL
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| 9 |
+
GAST_HUCK
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| 10 |
+
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| 11 |
+
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| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 -4.2060 36.1330 18.1220 N.2 1 FMN -0.2549
|
| 14 |
+
2 C2 -3.2350 36.8290 18.7900 C.2 1 FMN 0.2439
|
| 15 |
+
3 O2 -2.3910 37.6290 18.1270 O.2 1 FMN -0.3902
|
| 16 |
+
4 N3 -3.1620 36.7520 20.1820 N.am 1 FMN -0.1938
|
| 17 |
+
5 C4 -4.0430 35.9410 20.8770 C.2 1 FMN 0.2704
|
| 18 |
+
6 O4 -3.8870 35.8400 22.2350 O.2 1 FMN -0.3655
|
| 19 |
+
7 C4A -5.0330 35.2000 20.1620 C.2 1 FMN 0.2076
|
| 20 |
+
8 N5 -5.8850 34.3840 20.8600 N.2 1 FMN -0.2387
|
| 21 |
+
9 C5A -6.8970 33.7740 20.1290 C.ar 1 FMN 0.0856
|
| 22 |
+
10 C6 -7.8510 33.0520 20.9180 C.ar 1 FMN -0.0403
|
| 23 |
+
11 C7 -8.9040 32.4820 20.1630 C.ar 1 FMN -0.0428
|
| 24 |
+
12 C7M -9.9770 31.7140 20.7850 C.3 1 FMN -0.0352
|
| 25 |
+
13 C8 -8.9630 32.5950 18.7470 C.ar 1 FMN -0.0416
|
| 26 |
+
14 C8M -10.0520 31.9630 18.0590 C.3 1 FMN -0.0312
|
| 27 |
+
15 C9 -8.0160 33.3270 18.0110 C.ar 1 FMN -0.0258
|
| 28 |
+
16 C9A -6.9350 33.9120 18.7320 C.ar 1 FMN 0.1048
|
| 29 |
+
17 N10 -6.0120 34.6160 17.9740 N.pl3 1 FMN -0.2138
|
| 30 |
+
18 C10 -5.0840 35.3040 18.7450 C.2 1 FMN 0.1894
|
| 31 |
+
19 C1 -5.9350 34.8040 16.5760 C.3 1 FMN 0.0886
|
| 32 |
+
20 C2 -5.3150 33.5190 15.9980 C.3 1 FMN 0.1102
|
| 33 |
+
21 O2 -3.9430 33.3800 16.3700 O.3 1 FMN -0.3865
|
| 34 |
+
22 C3 -5.3040 33.6900 14.4550 C.3 1 FMN 0.1118
|
| 35 |
+
23 O3 -6.6590 33.3250 14.1260 O.3 1 FMN -0.3865
|
| 36 |
+
24 C4 -4.3530 32.8860 13.6820 C.3 1 FMN 0.1111
|
| 37 |
+
25 O4 -4.5330 33.1980 12.2700 O.3 1 FMN -0.3865
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| 38 |
+
26 C5 -4.5000 31.4520 13.8750 C.3 1 FMN 0.1068
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| 39 |
+
27 O5 -3.3970 30.8340 13.1780 O.3 1 FMN -0.2734
|
| 40 |
+
28 P -3.2980 29.2470 12.7800 P.3 1 FMN 0.2008
|
| 41 |
+
29 O1P -3.3820 28.4150 14.1430 O.co2 1 FMN -0.5537
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| 42 |
+
30 O2P -1.8910 28.9860 11.9650 O.co2 1 FMN -0.5537
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| 43 |
+
31 O3P -4.5130 28.8530 11.7270 O.co2 1 FMN -0.5537
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| 44 |
+
32 H1 -2.4737 37.2824 20.6769 H 1 FMN 0.2248
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| 45 |
+
33 H2 -7.7733 32.9516 21.9945 H 1 FMN 0.0564
|
| 46 |
+
34 H3 -9.8293 31.6939 21.8749 H 1 FMN 0.0366
|
| 47 |
+
35 H4 -9.9659 30.6857 20.3945 H 1 FMN 0.0366
|
| 48 |
+
36 H5 -10.9449 32.1833 20.5548 H 1 FMN 0.0366
|
| 49 |
+
37 H6 -9.9553 32.1411 16.9778 H 1 FMN 0.0395
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| 50 |
+
38 H7 -11.0041 32.3825 18.4160 H 1 FMN 0.0395
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| 51 |
+
39 H8 -10.0314 30.8809 18.2556 H 1 FMN 0.0395
|
| 52 |
+
40 H9 -8.1043 33.4422 16.9368 H 1 FMN 0.0493
|
| 53 |
+
41 H10 -5.2994 35.6710 16.3432 H 1 FMN 0.0631
|
| 54 |
+
42 H11 -6.9398 34.9630 16.1576 H 1 FMN 0.0631
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| 55 |
+
43 H12 -5.8949 32.6373 16.3083 H 1 FMN 0.0647
|
| 56 |
+
44 H13 -3.8747 33.3456 17.3170 H 1 FMN 0.2100
|
| 57 |
+
45 H14 -5.1155 34.7458 14.2107 H 1 FMN 0.0647
|
| 58 |
+
46 H15 -6.7841 33.3901 13.1866 H 1 FMN 0.2100
|
| 59 |
+
47 H16 -3.3350 33.1687 13.9880 H 1 FMN 0.0646
|
| 60 |
+
48 H17 -4.3697 34.1231 12.1279 H 1 FMN 0.2100
|
| 61 |
+
49 H18 -5.4566 31.1073 13.4555 H 1 FMN 0.0639
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| 62 |
+
50 H19 -4.4594 31.2057 14.9463 H 1 FMN 0.0639
|
| 63 |
+
@<TRIPOS>BOND
|
| 64 |
+
1 1 2 1
|
| 65 |
+
2 1 18 2
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| 66 |
+
3 2 3 2
|
| 67 |
+
4 2 4 am
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| 68 |
+
5 4 5 am
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| 69 |
+
6 5 6 2
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| 70 |
+
7 5 7 1
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| 71 |
+
8 7 8 2
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| 72 |
+
9 7 18 1
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| 73 |
+
10 8 9 1
|
| 74 |
+
11 9 10 ar
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| 75 |
+
12 9 16 ar
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| 76 |
+
13 10 11 ar
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| 77 |
+
14 11 12 1
|
| 78 |
+
15 11 13 ar
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| 79 |
+
16 13 14 1
|
| 80 |
+
17 13 15 ar
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| 81 |
+
18 15 16 ar
|
| 82 |
+
19 16 17 1
|
| 83 |
+
20 17 18 1
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| 84 |
+
21 17 19 1
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| 85 |
+
22 19 20 1
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| 86 |
+
23 20 21 1
|
| 87 |
+
24 20 22 1
|
| 88 |
+
25 22 23 1
|
| 89 |
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26 22 24 1
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| 90 |
+
27 24 25 1
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| 91 |
+
28 24 26 1
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| 92 |
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29 26 27 1
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| 93 |
+
30 27 28 1
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| 94 |
+
31 28 29 ar
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| 95 |
+
32 28 30 ar
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| 96 |
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33 28 31 ar
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| 97 |
+
34 4 32 1
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| 98 |
+
35 10 33 1
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| 99 |
+
36 12 34 1
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| 100 |
+
37 12 35 1
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| 101 |
+
38 12 36 1
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| 102 |
+
39 14 37 1
|
| 103 |
+
40 14 38 1
|
| 104 |
+
41 14 39 1
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| 105 |
+
42 15 40 1
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| 106 |
+
43 19 41 1
|
| 107 |
+
44 19 42 1
|
| 108 |
+
45 20 43 1
|
| 109 |
+
46 21 44 1
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| 110 |
+
47 22 45 1
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| 111 |
+
48 23 46 1
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| 112 |
+
49 24 47 1
|
| 113 |
+
50 25 48 1
|
| 114 |
+
51 26 49 1
|
| 115 |
+
52 26 50 1
|
| 116 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 117 |
+
1 FMN 1
|
| 118 |
+
|
1azl/1azl_ligand.sdf
ADDED
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@@ -0,0 +1,112 @@
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| 1 |
+
1azl_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
52 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.2060 36.1330 18.1220 N 0 0 0 0 0
|
| 6 |
+
-3.2350 36.8290 18.7900 C 0 0 0 0 0
|
| 7 |
+
-2.3910 37.6290 18.1270 O 0 0 0 0 0
|
| 8 |
+
-3.1620 36.7520 20.1820 N 0 0 0 0 0
|
| 9 |
+
-4.0430 35.9410 20.8770 C 0 0 0 0 0
|
| 10 |
+
-3.8870 35.8400 22.2350 O 0 0 0 0 0
|
| 11 |
+
-5.0330 35.2000 20.1620 C 0 0 0 0 0
|
| 12 |
+
-5.8850 34.3840 20.8600 N 0 0 0 0 0
|
| 13 |
+
-6.8970 33.7740 20.1290 C 0 0 0 0 0
|
| 14 |
+
-7.8510 33.0520 20.9180 C 0 0 0 0 0
|
| 15 |
+
-8.9040 32.4820 20.1630 C 0 0 0 0 0
|
| 16 |
+
-9.9770 31.7140 20.7850 C 0 0 0 0 0
|
| 17 |
+
-8.9630 32.5950 18.7470 C 0 0 0 0 0
|
| 18 |
+
-10.0520 31.9630 18.0590 C 0 0 0 0 0
|
| 19 |
+
-8.0160 33.3270 18.0110 C 0 0 0 0 0
|
| 20 |
+
-6.9350 33.9120 18.7320 C 0 0 0 0 0
|
| 21 |
+
-6.0120 34.6160 17.9740 N 0 0 0 0 0
|
| 22 |
+
-5.0840 35.3040 18.7450 C 0 0 0 0 0
|
| 23 |
+
-5.9350 34.8040 16.5760 C 0 0 0 0 0
|
| 24 |
+
-5.3150 33.5190 15.9980 C 0 0 0 0 0
|
| 25 |
+
-3.9430 33.3800 16.3700 O 0 0 0 0 0
|
| 26 |
+
-5.3040 33.6900 14.4550 C 0 0 0 0 0
|
| 27 |
+
-6.6590 33.3250 14.1260 O 0 0 0 0 0
|
| 28 |
+
-4.3530 32.8860 13.6820 C 0 0 0 0 0
|
| 29 |
+
-4.5330 33.1980 12.2700 O 0 0 0 0 0
|
| 30 |
+
-4.5000 31.4520 13.8750 C 0 0 0 0 0
|
| 31 |
+
-3.3970 30.8340 13.1780 O 0 0 0 0 0
|
| 32 |
+
-3.2980 29.2470 12.7800 P 0 0 0 0 0
|
| 33 |
+
-3.3820 28.4150 14.1430 O 0 0 0 0 0
|
| 34 |
+
-1.8910 28.9860 11.9650 O 0 0 0 0 0
|
| 35 |
+
-4.5130 28.8530 11.7270 O 0 0 0 0 0
|
| 36 |
+
-2.4599 37.2930 20.6868 H 0 0 0 0 0
|
| 37 |
+
-7.7729 32.9510 22.0005 H 0 0 0 0 0
|
| 38 |
+
-9.5535 30.8520 21.3004 H 0 0 0 0 0
|
| 39 |
+
-10.5049 32.3438 21.5011 H 0 0 0 0 0
|
| 40 |
+
-10.6716 31.3744 20.0166 H 0 0 0 0 0
|
| 41 |
+
-10.0305 30.8909 18.2547 H 0 0 0 0 0
|
| 42 |
+
-10.9948 32.3795 18.4136 H 0 0 0 0 0
|
| 43 |
+
-9.9551 32.1402 16.9879 H 0 0 0 0 0
|
| 44 |
+
-8.1048 33.4428 16.9308 H 0 0 0 0 0
|
| 45 |
+
-5.3277 35.6755 16.3315 H 0 0 0 0 0
|
| 46 |
+
-6.9219 34.9874 16.1511 H 0 0 0 0 0
|
| 47 |
+
-5.8853 32.6633 16.3594 H 0 0 0 0 0
|
| 48 |
+
-3.5908 32.5704 15.9930 H 0 0 0 0 0
|
| 49 |
+
-4.9751 34.6954 14.1923 H 0 0 0 0 0
|
| 50 |
+
-6.7854 33.3908 13.1766 H 0 0 0 0 0
|
| 51 |
+
-3.3540 33.1415 14.0353 H 0 0 0 0 0
|
| 52 |
+
-3.9168 32.6792 11.7477 H 0 0 0 0 0
|
| 53 |
+
-5.4557 31.1001 13.4865 H 0 0 0 0 0
|
| 54 |
+
-4.4872 31.1957 14.9344 H 0 0 0 0 0
|
| 55 |
+
-1.8890 29.5055 11.1577 H 0 0 0 0 0
|
| 56 |
+
-4.4228 29.3749 10.9263 H 0 0 0 0 0
|
| 57 |
+
1 2 1 0 0 0
|
| 58 |
+
1 18 2 0 0 0
|
| 59 |
+
2 3 2 0 0 0
|
| 60 |
+
2 4 1 0 0 0
|
| 61 |
+
4 5 1 0 0 0
|
| 62 |
+
5 6 2 0 0 0
|
| 63 |
+
5 7 1 0 0 0
|
| 64 |
+
7 8 2 0 0 0
|
| 65 |
+
7 18 1 0 0 0
|
| 66 |
+
8 9 1 0 0 0
|
| 67 |
+
9 10 4 0 0 0
|
| 68 |
+
9 16 4 0 0 0
|
| 69 |
+
10 11 4 0 0 0
|
| 70 |
+
11 12 1 0 0 0
|
| 71 |
+
11 13 4 0 0 0
|
| 72 |
+
13 14 1 0 0 0
|
| 73 |
+
13 15 4 0 0 0
|
| 74 |
+
15 16 4 0 0 0
|
| 75 |
+
16 17 1 0 0 0
|
| 76 |
+
17 18 1 0 0 0
|
| 77 |
+
17 19 1 0 0 0
|
| 78 |
+
19 20 1 0 0 0
|
| 79 |
+
20 21 1 0 0 0
|
| 80 |
+
20 22 1 0 0 0
|
| 81 |
+
22 23 1 0 0 0
|
| 82 |
+
22 24 1 0 0 0
|
| 83 |
+
24 25 1 0 0 0
|
| 84 |
+
24 26 1 0 0 0
|
| 85 |
+
26 27 1 0 0 0
|
| 86 |
+
27 28 1 0 0 0
|
| 87 |
+
28 29 2 0 0 0
|
| 88 |
+
28 30 1 0 0 0
|
| 89 |
+
28 31 1 0 0 0
|
| 90 |
+
4 32 1 0 0 0
|
| 91 |
+
10 33 1 0 0 0
|
| 92 |
+
12 34 1 0 0 0
|
| 93 |
+
12 35 1 0 0 0
|
| 94 |
+
12 36 1 0 0 0
|
| 95 |
+
14 37 1 0 0 0
|
| 96 |
+
14 38 1 0 0 0
|
| 97 |
+
14 39 1 0 0 0
|
| 98 |
+
15 40 1 0 0 0
|
| 99 |
+
19 41 1 0 0 0
|
| 100 |
+
19 42 1 0 0 0
|
| 101 |
+
20 43 1 0 0 0
|
| 102 |
+
21 44 1 0 0 0
|
| 103 |
+
22 45 1 0 0 0
|
| 104 |
+
23 46 1 0 0 0
|
| 105 |
+
24 47 1 0 0 0
|
| 106 |
+
25 48 1 0 0 0
|
| 107 |
+
26 49 1 0 0 0
|
| 108 |
+
26 50 1 0 0 0
|
| 109 |
+
30 51 1 0 0 0
|
| 110 |
+
31 52 1 0 0 0
|
| 111 |
+
M END
|
| 112 |
+
$$$$
|
1azl/1azl_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1110 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N PRO A 1 21.999 25.786 -0.484 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA PRO A 1 21.748 25.947 0.951 1.00 0.00 C
|
| 4 |
+
ATOM 3 C PRO A 1 20.479 25.232 1.411 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB PRO A 1 21.612 27.462 1.117 1.00 0.00 C
|
| 6 |
+
ATOM 5 O PRO A 1 19.554 25.038 0.618 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG PRO A 1 21.190 27.959 -0.228 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD PRO A 1 21.728 27.023 -1.272 1.00 0.00 C
|
| 9 |
+
ATOM 8 N LYS A 2 20.447 24.792 2.700 1.00 0.00 N
|
| 10 |
+
ATOM 9 CA LYS A 2 19.324 24.037 3.248 1.00 0.00 C
|
| 11 |
+
ATOM 10 C LYS A 2 18.563 24.857 4.286 1.00 0.00 C
|
| 12 |
+
ATOM 11 CB LYS A 2 19.810 22.727 3.870 1.00 0.00 C
|
| 13 |
+
ATOM 12 O LYS A 2 19.168 25.448 5.182 1.00 0.00 O
|
| 14 |
+
ATOM 13 CG LYS A 2 20.395 21.745 2.865 1.00 0.00 C
|
| 15 |
+
ATOM 14 CD LYS A 2 20.827 20.448 3.538 1.00 0.00 C
|
| 16 |
+
ATOM 15 CE LYS A 2 21.402 19.460 2.532 1.00 0.00 C
|
| 17 |
+
ATOM 16 NZ LYS A 2 21.797 18.175 3.182 1.00 0.00 N
|
| 18 |
+
ATOM 17 N ALA A 3 17.296 24.863 4.109 1.00 0.00 N
|
| 19 |
+
ATOM 18 CA ALA A 3 16.442 25.547 5.076 1.00 0.00 C
|
| 20 |
+
ATOM 19 C ALA A 3 15.440 24.582 5.703 1.00 0.00 C
|
| 21 |
+
ATOM 20 CB ALA A 3 15.710 26.711 4.410 1.00 0.00 C
|
| 22 |
+
ATOM 21 O ALA A 3 14.904 23.705 5.022 1.00 0.00 O
|
| 23 |
+
ATOM 22 N LEU A 4 15.247 24.731 6.969 1.00 0.00 N
|
| 24 |
+
ATOM 23 CA LEU A 4 14.214 24.029 7.721 1.00 0.00 C
|
| 25 |
+
ATOM 24 C LEU A 4 13.105 24.987 8.147 1.00 0.00 C
|
| 26 |
+
ATOM 25 CB LEU A 4 14.815 23.347 8.953 1.00 0.00 C
|
| 27 |
+
ATOM 26 O LEU A 4 13.381 26.056 8.696 1.00 0.00 O
|
| 28 |
+
ATOM 27 CG LEU A 4 13.830 22.649 9.891 1.00 0.00 C
|
| 29 |
+
ATOM 28 CD1 LEU A 4 13.213 21.436 9.205 1.00 0.00 C
|
| 30 |
+
ATOM 29 CD2 LEU A 4 14.523 22.243 11.188 1.00 0.00 C
|
| 31 |
+
ATOM 30 N ILE A 5 11.880 24.649 7.884 1.00 0.00 N
|
| 32 |
+
ATOM 31 CA ILE A 5 10.721 25.369 8.398 1.00 0.00 C
|
| 33 |
+
ATOM 32 C ILE A 5 9.874 24.435 9.260 1.00 0.00 C
|
| 34 |
+
ATOM 33 CB ILE A 5 9.868 25.960 7.252 1.00 0.00 C
|
| 35 |
+
ATOM 34 O ILE A 5 9.430 23.383 8.794 1.00 0.00 O
|
| 36 |
+
ATOM 35 CG1 ILE A 5 10.732 26.841 6.343 1.00 0.00 C
|
| 37 |
+
ATOM 36 CG2 ILE A 5 8.681 26.749 7.813 1.00 0.00 C
|
| 38 |
+
ATOM 37 CD1 ILE A 5 9.985 27.417 5.147 1.00 0.00 C
|
| 39 |
+
ATOM 38 N VAL A 6 9.682 24.731 10.530 1.00 0.00 N
|
| 40 |
+
ATOM 39 CA VAL A 6 8.796 23.997 11.428 1.00 0.00 C
|
| 41 |
+
ATOM 40 C VAL A 6 7.662 24.907 11.892 1.00 0.00 C
|
| 42 |
+
ATOM 41 CB VAL A 6 9.560 23.434 12.646 1.00 0.00 C
|
| 43 |
+
ATOM 42 O VAL A 6 7.900 26.037 12.324 1.00 0.00 O
|
| 44 |
+
ATOM 43 CG1 VAL A 6 8.632 22.602 13.530 1.00 0.00 C
|
| 45 |
+
ATOM 44 CG2 VAL A 6 10.756 22.600 12.187 1.00 0.00 C
|
| 46 |
+
ATOM 45 N TYR A 7 6.409 24.505 11.840 1.00 0.00 N
|
| 47 |
+
ATOM 46 CA TYR A 7 5.302 25.385 12.201 1.00 0.00 C
|
| 48 |
+
ATOM 47 C TYR A 7 4.249 24.634 13.007 1.00 0.00 C
|
| 49 |
+
ATOM 48 CB TYR A 7 4.665 25.989 10.945 1.00 0.00 C
|
| 50 |
+
ATOM 49 O TYR A 7 4.091 23.420 12.856 1.00 0.00 O
|
| 51 |
+
ATOM 50 CG TYR A 7 4.098 24.960 9.997 1.00 0.00 C
|
| 52 |
+
ATOM 51 CD1 TYR A 7 4.854 24.475 8.931 1.00 0.00 C
|
| 53 |
+
ATOM 52 CD2 TYR A 7 2.807 24.471 10.163 1.00 0.00 C
|
| 54 |
+
ATOM 53 CE1 TYR A 7 4.335 23.529 8.053 1.00 0.00 C
|
| 55 |
+
ATOM 54 CE2 TYR A 7 2.278 23.525 9.292 1.00 0.00 C
|
| 56 |
+
ATOM 55 OH TYR A 7 2.531 22.123 7.376 1.00 0.00 O
|
| 57 |
+
ATOM 56 CZ TYR A 7 3.048 23.060 8.242 1.00 0.00 C
|
| 58 |
+
ATOM 57 N GLY A 8 3.635 25.339 13.881 1.00 0.00 N
|
| 59 |
+
ATOM 58 CA GLY A 8 2.397 24.932 14.526 1.00 0.00 C
|
| 60 |
+
ATOM 59 C GLY A 8 1.191 25.723 14.053 1.00 0.00 C
|
| 61 |
+
ATOM 60 O GLY A 8 1.176 26.952 14.138 1.00 0.00 O
|
| 62 |
+
ATOM 61 N SER A 9 0.218 24.978 13.592 1.00 0.00 N
|
| 63 |
+
ATOM 62 CA SER A 9 -0.942 25.640 13.005 1.00 0.00 C
|
| 64 |
+
ATOM 63 C SER A 9 -2.241 24.971 13.444 1.00 0.00 C
|
| 65 |
+
ATOM 64 CB SER A 9 -0.847 25.633 11.479 1.00 0.00 C
|
| 66 |
+
ATOM 65 O SER A 9 -2.308 23.745 13.554 1.00 0.00 O
|
| 67 |
+
ATOM 66 OG SER A 9 -1.907 26.380 10.905 1.00 0.00 O
|
| 68 |
+
ATOM 67 N THR A 10 -3.257 25.796 13.718 1.00 0.00 N
|
| 69 |
+
ATOM 68 CA THR A 10 -4.562 25.258 14.089 1.00 0.00 C
|
| 70 |
+
ATOM 69 C THR A 10 -5.548 25.383 12.932 1.00 0.00 C
|
| 71 |
+
ATOM 70 CB THR A 10 -5.127 25.974 15.329 1.00 0.00 C
|
| 72 |
+
ATOM 71 O THR A 10 -6.193 24.405 12.550 1.00 0.00 O
|
| 73 |
+
ATOM 72 CG2 THR A 10 -6.477 25.388 15.735 1.00 0.00 C
|
| 74 |
+
ATOM 73 OG1 THR A 10 -4.209 25.829 16.419 1.00 0.00 O
|
| 75 |
+
ATOM 74 N THR A 11 -5.592 26.541 12.347 1.00 0.00 N
|
| 76 |
+
ATOM 75 CA THR A 11 -6.621 26.825 11.351 1.00 0.00 C
|
| 77 |
+
ATOM 76 C THR A 11 -6.020 26.859 9.948 1.00 0.00 C
|
| 78 |
+
ATOM 77 CB THR A 11 -7.327 28.162 11.643 1.00 0.00 C
|
| 79 |
+
ATOM 78 O THR A 11 -6.709 27.189 8.981 1.00 0.00 O
|
| 80 |
+
ATOM 79 CG2 THR A 11 -8.010 28.137 13.007 1.00 0.00 C
|
| 81 |
+
ATOM 80 OG1 THR A 11 -6.360 29.220 11.624 1.00 0.00 O
|
| 82 |
+
ATOM 81 N GLY A 12 -4.719 26.492 9.799 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA GLY A 12 -4.073 26.465 8.497 1.00 0.00 C
|
| 84 |
+
ATOM 83 C GLY A 12 -3.397 27.775 8.139 1.00 0.00 C
|
| 85 |
+
ATOM 84 O GLY A 12 -2.716 27.869 7.115 1.00 0.00 O
|
| 86 |
+
ATOM 85 N ASN A 13 -3.569 28.881 8.896 1.00 0.00 N
|
| 87 |
+
ATOM 86 CA ASN A 13 -3.001 30.188 8.583 1.00 0.00 C
|
| 88 |
+
ATOM 87 C ASN A 13 -1.476 30.171 8.669 1.00 0.00 C
|
| 89 |
+
ATOM 88 CB ASN A 13 -3.574 31.260 9.513 1.00 0.00 C
|
| 90 |
+
ATOM 89 O ASN A 13 -0.794 30.649 7.762 1.00 0.00 O
|
| 91 |
+
ATOM 90 CG ASN A 13 -4.968 31.697 9.111 1.00 0.00 C
|
| 92 |
+
ATOM 91 ND2 ASN A 13 -5.635 32.435 9.991 1.00 0.00 N
|
| 93 |
+
ATOM 92 OD1 ASN A 13 -5.443 31.372 8.020 1.00 0.00 O
|
| 94 |
+
ATOM 93 N THR A 14 -0.944 29.618 9.780 1.00 0.00 N
|
| 95 |
+
ATOM 94 CA THR A 14 0.508 29.561 9.914 1.00 0.00 C
|
| 96 |
+
ATOM 95 C THR A 14 1.109 28.612 8.880 1.00 0.00 C
|
| 97 |
+
ATOM 96 CB THR A 14 0.922 29.113 11.328 1.00 0.00 C
|
| 98 |
+
ATOM 97 O THR A 14 2.216 28.841 8.390 1.00 0.00 O
|
| 99 |
+
ATOM 98 CG2 THR A 14 2.431 29.226 11.521 1.00 0.00 C
|
| 100 |
+
ATOM 99 OG1 THR A 14 0.264 29.939 12.296 1.00 0.00 O
|
| 101 |
+
ATOM 100 N GLU A 15 0.378 27.601 8.530 1.00 0.00 N
|
| 102 |
+
ATOM 101 CA GLU A 15 0.798 26.681 7.478 1.00 0.00 C
|
| 103 |
+
ATOM 102 C GLU A 15 0.864 27.383 6.125 1.00 0.00 C
|
| 104 |
+
ATOM 103 CB GLU A 15 -0.150 25.481 7.402 1.00 0.00 C
|
| 105 |
+
ATOM 104 O GLU A 15 1.816 27.190 5.366 1.00 0.00 O
|
| 106 |
+
ATOM 105 CG GLU A 15 0.165 24.519 6.267 1.00 0.00 C
|
| 107 |
+
ATOM 106 CD GLU A 15 -0.699 23.268 6.283 1.00 0.00 C
|
| 108 |
+
ATOM 107 OE1 GLU A 15 -1.718 23.243 7.010 1.00 0.00 O
|
| 109 |
+
ATOM 108 OE2 GLU A 15 -0.352 22.303 5.564 1.00 0.00 O
|
| 110 |
+
ATOM 109 N TYR A 16 -0.148 28.185 5.820 1.00 0.00 N
|
| 111 |
+
ATOM 110 CA TYR A 16 -0.120 28.983 4.600 1.00 0.00 C
|
| 112 |
+
ATOM 111 C TYR A 16 1.112 29.880 4.563 1.00 0.00 C
|
| 113 |
+
ATOM 112 CB TYR A 16 -1.389 29.833 4.484 1.00 0.00 C
|
| 114 |
+
ATOM 113 O TYR A 16 1.787 29.976 3.536 1.00 0.00 O
|
| 115 |
+
ATOM 114 CG TYR A 16 -1.377 30.784 3.311 1.00 0.00 C
|
| 116 |
+
ATOM 115 CD1 TYR A 16 -1.849 30.386 2.062 1.00 0.00 C
|
| 117 |
+
ATOM 116 CD2 TYR A 16 -0.895 32.081 3.450 1.00 0.00 C
|
| 118 |
+
ATOM 117 CE1 TYR A 16 -1.839 31.257 0.978 1.00 0.00 C
|
| 119 |
+
ATOM 118 CE2 TYR A 16 -0.880 32.961 2.373 1.00 0.00 C
|
| 120 |
+
ATOM 119 OH TYR A 16 -1.342 33.408 0.074 1.00 0.00 O
|
| 121 |
+
ATOM 120 CZ TYR A 16 -1.355 32.541 1.143 1.00 0.00 C
|
| 122 |
+
ATOM 121 N THR A 17 1.381 30.505 5.681 1.00 0.00 N
|
| 123 |
+
ATOM 122 CA THR A 17 2.555 31.364 5.781 1.00 0.00 C
|
| 124 |
+
ATOM 123 C THR A 17 3.834 30.564 5.551 1.00 0.00 C
|
| 125 |
+
ATOM 124 CB THR A 17 2.622 32.060 7.153 1.00 0.00 C
|
| 126 |
+
ATOM 125 O THR A 17 4.702 30.978 4.780 1.00 0.00 O
|
| 127 |
+
ATOM 126 CG2 THR A 17 3.845 32.967 7.250 1.00 0.00 C
|
| 128 |
+
ATOM 127 OG1 THR A 17 1.440 32.849 7.341 1.00 0.00 O
|
| 129 |
+
ATOM 128 N ALA A 18 3.943 29.385 6.158 1.00 0.00 N
|
| 130 |
+
ATOM 129 CA ALA A 18 5.102 28.512 5.993 1.00 0.00 C
|
| 131 |
+
ATOM 130 C ALA A 18 5.268 28.092 4.535 1.00 0.00 C
|
| 132 |
+
ATOM 131 CB ALA A 18 4.972 27.280 6.886 1.00 0.00 C
|
| 133 |
+
ATOM 132 O ALA A 18 6.377 28.125 3.996 1.00 0.00 O
|
| 134 |
+
ATOM 133 N GLU A 19 4.185 27.763 3.885 1.00 0.00 N
|
| 135 |
+
ATOM 134 CA GLU A 19 4.234 27.310 2.498 1.00 0.00 C
|
| 136 |
+
ATOM 135 C GLU A 19 4.643 28.444 1.562 1.00 0.00 C
|
| 137 |
+
ATOM 136 CB GLU A 19 2.879 26.737 2.071 1.00 0.00 C
|
| 138 |
+
ATOM 137 O GLU A 19 5.401 28.230 0.614 1.00 0.00 O
|
| 139 |
+
ATOM 138 CG GLU A 19 2.547 25.398 2.713 1.00 0.00 C
|
| 140 |
+
ATOM 139 CD GLU A 19 1.155 24.895 2.367 1.00 0.00 C
|
| 141 |
+
ATOM 140 OE1 GLU A 19 0.364 25.662 1.771 1.00 0.00 O
|
| 142 |
+
ATOM 141 OE2 GLU A 19 0.853 23.727 2.697 1.00 0.00 O
|
| 143 |
+
ATOM 142 N THR A 20 4.111 29.631 1.845 1.00 0.00 N
|
| 144 |
+
ATOM 143 CA THR A 20 4.479 30.798 1.051 1.00 0.00 C
|
| 145 |
+
ATOM 144 C THR A 20 5.967 31.106 1.199 1.00 0.00 C
|
| 146 |
+
ATOM 145 CB THR A 20 3.654 32.033 1.456 1.00 0.00 C
|
| 147 |
+
ATOM 146 O THR A 20 6.659 31.343 0.207 1.00 0.00 O
|
| 148 |
+
ATOM 147 CG2 THR A 20 4.042 33.251 0.625 1.00 0.00 C
|
| 149 |
+
ATOM 148 OG1 THR A 20 2.262 31.756 1.257 1.00 0.00 O
|
| 150 |
+
ATOM 149 N ILE A 21 6.501 31.018 2.395 1.00 0.00 N
|
| 151 |
+
ATOM 150 CA ILE A 21 7.920 31.247 2.645 1.00 0.00 C
|
| 152 |
+
ATOM 151 C ILE A 21 8.746 30.159 1.962 1.00 0.00 C
|
| 153 |
+
ATOM 152 CB ILE A 21 8.228 31.284 4.159 1.00 0.00 C
|
| 154 |
+
ATOM 153 O ILE A 21 9.756 30.451 1.317 1.00 0.00 O
|
| 155 |
+
ATOM 154 CG1 ILE A 21 7.588 32.518 4.804 1.00 0.00 C
|
| 156 |
+
ATOM 155 CG2 ILE A 21 9.740 31.260 4.402 1.00 0.00 C
|
| 157 |
+
ATOM 156 CD1 ILE A 21 7.488 32.442 6.322 1.00 0.00 C
|
| 158 |
+
ATOM 157 N ALA A 22 8.308 28.908 2.085 1.00 0.00 N
|
| 159 |
+
ATOM 158 CA ALA A 22 9.029 27.776 1.507 1.00 0.00 C
|
| 160 |
+
ATOM 159 C ALA A 22 9.179 27.937 -0.004 1.00 0.00 C
|
| 161 |
+
ATOM 160 CB ALA A 22 8.311 26.468 1.831 1.00 0.00 C
|
| 162 |
+
ATOM 161 O ALA A 22 10.252 27.682 -0.557 1.00 0.00 O
|
| 163 |
+
ATOM 162 N ARG A 23 8.131 28.381 -0.630 1.00 0.00 N
|
| 164 |
+
ATOM 163 CA ARG A 23 8.167 28.579 -2.076 1.00 0.00 C
|
| 165 |
+
ATOM 164 C ARG A 23 9.164 29.671 -2.454 1.00 0.00 C
|
| 166 |
+
ATOM 165 CB ARG A 23 6.776 28.934 -2.605 1.00 0.00 C
|
| 167 |
+
ATOM 166 O ARG A 23 9.926 29.518 -3.410 1.00 0.00 O
|
| 168 |
+
ATOM 167 CG ARG A 23 6.679 28.948 -4.122 1.00 0.00 C
|
| 169 |
+
ATOM 168 CD ARG A 23 5.265 29.252 -4.594 1.00 0.00 C
|
| 170 |
+
ATOM 169 NE ARG A 23 4.344 28.166 -4.268 1.00 0.00 N
|
| 171 |
+
ATOM 170 NH1 ARG A 23 2.515 29.539 -3.942 1.00 0.00 N
|
| 172 |
+
ATOM 171 NH2 ARG A 23 2.312 27.270 -3.685 1.00 0.00 N
|
| 173 |
+
ATOM 172 CZ ARG A 23 3.059 28.327 -3.966 1.00 0.00 C
|
| 174 |
+
ATOM 173 N GLU A 24 9.116 30.716 -1.733 1.00 0.00 N
|
| 175 |
+
ATOM 174 CA GLU A 24 10.029 31.820 -2.017 1.00 0.00 C
|
| 176 |
+
ATOM 175 C GLU A 24 11.482 31.396 -1.829 1.00 0.00 C
|
| 177 |
+
ATOM 176 CB GLU A 24 9.712 33.023 -1.125 1.00 0.00 C
|
| 178 |
+
ATOM 177 O GLU A 24 12.347 31.754 -2.631 1.00 0.00 O
|
| 179 |
+
ATOM 178 CG GLU A 24 8.385 33.695 -1.447 1.00 0.00 C
|
| 180 |
+
ATOM 179 CD GLU A 24 8.274 34.140 -2.896 1.00 0.00 C
|
| 181 |
+
ATOM 180 OE1 GLU A 24 9.243 34.731 -3.425 1.00 0.00 O
|
| 182 |
+
ATOM 181 OE2 GLU A 24 7.211 33.895 -3.508 1.00 0.00 O
|
| 183 |
+
ATOM 182 N LEU A 25 11.757 30.627 -0.794 1.00 0.00 N
|
| 184 |
+
ATOM 183 CA LEU A 25 13.114 30.148 -0.552 1.00 0.00 C
|
| 185 |
+
ATOM 184 C LEU A 25 13.532 29.141 -1.618 1.00 0.00 C
|
| 186 |
+
ATOM 185 CB LEU A 25 13.219 29.512 0.836 1.00 0.00 C
|
| 187 |
+
ATOM 186 O LEU A 25 14.662 29.183 -2.108 1.00 0.00 O
|
| 188 |
+
ATOM 187 CG LEU A 25 13.155 30.470 2.028 1.00 0.00 C
|
| 189 |
+
ATOM 188 CD1 LEU A 25 13.194 29.691 3.338 1.00 0.00 C
|
| 190 |
+
ATOM 189 CD2 LEU A 25 14.297 31.479 1.964 1.00 0.00 C
|
| 191 |
+
ATOM 190 N ALA A 26 12.662 28.264 -1.961 1.00 0.00 N
|
| 192 |
+
ATOM 191 CA ALA A 26 12.962 27.283 -3.001 1.00 0.00 C
|
| 193 |
+
ATOM 192 C ALA A 26 13.279 27.969 -4.327 1.00 0.00 C
|
| 194 |
+
ATOM 193 CB ALA A 26 11.795 26.314 -3.172 1.00 0.00 C
|
| 195 |
+
ATOM 194 O ALA A 26 14.223 27.586 -5.021 1.00 0.00 O
|
| 196 |
+
ATOM 195 N ASP A 27 12.527 28.992 -4.630 1.00 0.00 N
|
| 197 |
+
ATOM 196 CA ASP A 27 12.750 29.762 -5.850 1.00 0.00 C
|
| 198 |
+
ATOM 197 C ASP A 27 14.117 30.445 -5.827 1.00 0.00 C
|
| 199 |
+
ATOM 198 CB ASP A 27 11.645 30.804 -6.037 1.00 0.00 C
|
| 200 |
+
ATOM 199 O ASP A 27 14.684 30.746 -6.879 1.00 0.00 O
|
| 201 |
+
ATOM 200 CG ASP A 27 10.323 30.195 -6.470 1.00 0.00 C
|
| 202 |
+
ATOM 201 OD1 ASP A 27 10.288 28.993 -6.809 1.00 0.00 O
|
| 203 |
+
ATOM 202 OD2 ASP A 27 9.309 30.925 -6.475 1.00 0.00 O
|
| 204 |
+
ATOM 203 N ALA A 28 14.602 30.623 -4.688 1.00 0.00 N
|
| 205 |
+
ATOM 204 CA ALA A 28 15.888 31.298 -4.537 1.00 0.00 C
|
| 206 |
+
ATOM 205 C ALA A 28 17.031 30.289 -4.461 1.00 0.00 C
|
| 207 |
+
ATOM 206 CB ALA A 28 15.882 32.184 -3.293 1.00 0.00 C
|
| 208 |
+
ATOM 207 O ALA A 28 18.184 30.663 -4.232 1.00 0.00 O
|
| 209 |
+
ATOM 208 N GLY A 29 16.732 28.937 -4.528 1.00 0.00 N
|
| 210 |
+
ATOM 209 CA GLY A 29 17.784 27.939 -4.650 1.00 0.00 C
|
| 211 |
+
ATOM 210 C GLY A 29 17.989 27.131 -3.383 1.00 0.00 C
|
| 212 |
+
ATOM 211 O GLY A 29 18.890 26.293 -3.314 1.00 0.00 O
|
| 213 |
+
ATOM 212 N TYR A 30 17.178 27.418 -2.324 1.00 0.00 N
|
| 214 |
+
ATOM 213 CA TYR A 30 17.269 26.612 -1.112 1.00 0.00 C
|
| 215 |
+
ATOM 214 C TYR A 30 16.633 25.242 -1.318 1.00 0.00 C
|
| 216 |
+
ATOM 215 CB TYR A 30 16.594 27.329 0.062 1.00 0.00 C
|
| 217 |
+
ATOM 216 O TYR A 30 15.653 25.110 -2.055 1.00 0.00 O
|
| 218 |
+
ATOM 217 CG TYR A 30 17.417 28.455 0.639 1.00 0.00 C
|
| 219 |
+
ATOM 218 CD1 TYR A 30 18.078 28.308 1.855 1.00 0.00 C
|
| 220 |
+
ATOM 219 CD2 TYR A 30 17.533 29.668 -0.031 1.00 0.00 C
|
| 221 |
+
ATOM 220 CE1 TYR A 30 18.836 29.345 2.392 1.00 0.00 C
|
| 222 |
+
ATOM 221 CE2 TYR A 30 18.287 30.712 0.495 1.00 0.00 C
|
| 223 |
+
ATOM 222 OH TYR A 30 19.683 31.569 2.231 1.00 0.00 O
|
| 224 |
+
ATOM 223 CZ TYR A 30 18.935 30.540 1.705 1.00 0.00 C
|
| 225 |
+
ATOM 224 N GLU A 31 17.221 24.269 -0.741 1.00 0.00 N
|
| 226 |
+
ATOM 225 CA GLU A 31 16.516 23.032 -0.416 1.00 0.00 C
|
| 227 |
+
ATOM 226 C GLU A 31 15.709 23.178 0.871 1.00 0.00 C
|
| 228 |
+
ATOM 227 CB GLU A 31 17.504 21.868 -0.288 1.00 0.00 C
|
| 229 |
+
ATOM 228 O GLU A 31 16.279 23.291 1.957 1.00 0.00 O
|
| 230 |
+
ATOM 229 CG GLU A 31 16.836 20.514 -0.094 1.00 0.00 C
|
| 231 |
+
ATOM 230 CD GLU A 31 17.827 19.387 0.148 1.00 0.00 C
|
| 232 |
+
ATOM 231 OE1 GLU A 31 19.015 19.534 -0.217 1.00 0.00 O
|
| 233 |
+
ATOM 232 OE2 GLU A 31 17.411 18.347 0.707 1.00 0.00 O
|
| 234 |
+
ATOM 233 N VAL A 32 14.356 23.174 0.738 1.00 0.00 N
|
| 235 |
+
ATOM 234 CA VAL A 32 13.516 23.512 1.881 1.00 0.00 C
|
| 236 |
+
ATOM 235 C VAL A 32 12.864 22.248 2.436 1.00 0.00 C
|
| 237 |
+
ATOM 236 CB VAL A 32 12.433 24.548 1.503 1.00 0.00 C
|
| 238 |
+
ATOM 237 O VAL A 32 12.243 21.485 1.693 1.00 0.00 O
|
| 239 |
+
ATOM 238 CG1 VAL A 32 11.591 24.918 2.723 1.00 0.00 C
|
| 240 |
+
ATOM 239 CG2 VAL A 32 13.076 25.794 0.897 1.00 0.00 C
|
| 241 |
+
ATOM 240 N ASP A 33 13.076 21.998 3.643 1.00 0.00 N
|
| 242 |
+
ATOM 241 CA ASP A 33 12.380 20.996 4.444 1.00 0.00 C
|
| 243 |
+
ATOM 242 C ASP A 33 11.348 21.648 5.362 1.00 0.00 C
|
| 244 |
+
ATOM 243 CB ASP A 33 13.377 20.180 5.269 1.00 0.00 C
|
| 245 |
+
ATOM 244 O ASP A 33 11.707 22.367 6.296 1.00 0.00 O
|
| 246 |
+
ATOM 245 CG ASP A 33 12.747 18.967 5.930 1.00 0.00 C
|
| 247 |
+
ATOM 246 OD1 ASP A 33 11.502 18.850 5.932 1.00 0.00 O
|
| 248 |
+
ATOM 247 OD2 ASP A 33 13.502 18.120 6.455 1.00 0.00 O
|
| 249 |
+
ATOM 248 N SER A 34 10.071 21.434 5.119 1.00 0.00 N
|
| 250 |
+
ATOM 249 CA SER A 34 8.976 22.013 5.892 1.00 0.00 C
|
| 251 |
+
ATOM 250 C SER A 34 8.221 20.941 6.670 1.00 0.00 C
|
| 252 |
+
ATOM 251 CB SER A 34 8.010 22.764 4.974 1.00 0.00 C
|
| 253 |
+
ATOM 252 O SER A 34 7.816 19.924 6.103 1.00 0.00 O
|
| 254 |
+
ATOM 253 OG SER A 34 7.004 23.417 5.729 1.00 0.00 O
|
| 255 |
+
ATOM 254 N ARG A 35 8.056 21.155 7.902 1.00 0.00 N
|
| 256 |
+
ATOM 255 CA ARG A 35 7.484 20.131 8.769 1.00 0.00 C
|
| 257 |
+
ATOM 256 C ARG A 35 6.472 20.735 9.737 1.00 0.00 C
|
| 258 |
+
ATOM 257 CB ARG A 35 8.585 19.407 9.547 1.00 0.00 C
|
| 259 |
+
ATOM 258 O ARG A 35 6.621 21.883 10.162 1.00 0.00 O
|
| 260 |
+
ATOM 259 CG ARG A 35 9.690 18.842 8.668 1.00 0.00 C
|
| 261 |
+
ATOM 260 CD ARG A 35 10.746 18.114 9.488 1.00 0.00 C
|
| 262 |
+
ATOM 261 NE ARG A 35 11.903 17.750 8.676 1.00 0.00 N
|
| 263 |
+
ATOM 262 NH1 ARG A 35 13.067 16.760 10.408 1.00 0.00 N
|
| 264 |
+
ATOM 263 NH2 ARG A 35 13.976 16.834 8.305 1.00 0.00 N
|
| 265 |
+
ATOM 264 CZ ARG A 35 12.980 17.116 9.131 1.00 0.00 C
|
| 266 |
+
ATOM 265 N ASP A 36 5.510 19.912 10.046 1.00 0.00 N
|
| 267 |
+
ATOM 266 CA ASP A 36 4.603 20.194 11.154 1.00 0.00 C
|
| 268 |
+
ATOM 267 C ASP A 36 5.267 19.899 12.497 1.00 0.00 C
|
| 269 |
+
ATOM 268 CB ASP A 36 3.315 19.378 11.015 1.00 0.00 C
|
| 270 |
+
ATOM 269 O ASP A 36 5.945 18.881 12.649 1.00 0.00 O
|
| 271 |
+
ATOM 270 CG ASP A 36 2.206 19.861 11.931 1.00 0.00 C
|
| 272 |
+
ATOM 271 OD1 ASP A 36 2.329 19.716 13.167 1.00 0.00 O
|
| 273 |
+
ATOM 272 OD2 ASP A 36 1.196 20.387 11.414 1.00 0.00 O
|
| 274 |
+
ATOM 273 N ALA A 37 5.012 20.849 13.453 1.00 0.00 N
|
| 275 |
+
ATOM 274 CA ALA A 37 5.640 20.720 14.765 1.00 0.00 C
|
| 276 |
+
ATOM 275 C ALA A 37 5.257 19.399 15.429 1.00 0.00 C
|
| 277 |
+
ATOM 276 CB ALA A 37 5.250 21.893 15.660 1.00 0.00 C
|
| 278 |
+
ATOM 277 O ALA A 37 6.027 18.848 16.218 1.00 0.00 O
|
| 279 |
+
ATOM 278 N ALA A 38 4.092 18.849 15.132 1.00 0.00 N
|
| 280 |
+
ATOM 279 CA ALA A 38 3.632 17.598 15.730 1.00 0.00 C
|
| 281 |
+
ATOM 280 C ALA A 38 4.458 16.416 15.234 1.00 0.00 C
|
| 282 |
+
ATOM 281 CB ALA A 38 2.153 17.376 15.426 1.00 0.00 C
|
| 283 |
+
ATOM 282 O ALA A 38 4.403 15.327 15.808 1.00 0.00 O
|
| 284 |
+
ATOM 283 N SER A 39 5.251 16.624 14.165 1.00 0.00 N
|
| 285 |
+
ATOM 284 CA SER A 39 5.902 15.489 13.517 1.00 0.00 C
|
| 286 |
+
ATOM 285 C SER A 39 7.411 15.524 13.730 1.00 0.00 C
|
| 287 |
+
ATOM 286 CB SER A 39 5.589 15.475 12.020 1.00 0.00 C
|
| 288 |
+
ATOM 287 O SER A 39 8.151 14.775 13.087 1.00 0.00 O
|
| 289 |
+
ATOM 288 OG SER A 39 6.180 16.589 11.372 1.00 0.00 O
|
| 290 |
+
ATOM 289 N VAL A 40 7.887 16.406 14.601 1.00 0.00 N
|
| 291 |
+
ATOM 290 CA VAL A 40 9.334 16.541 14.732 1.00 0.00 C
|
| 292 |
+
ATOM 291 C VAL A 40 9.765 16.137 16.140 1.00 0.00 C
|
| 293 |
+
ATOM 292 CB VAL A 40 9.800 17.981 14.424 1.00 0.00 C
|
| 294 |
+
ATOM 293 O VAL A 40 8.972 16.209 17.083 1.00 0.00 O
|
| 295 |
+
ATOM 294 CG1 VAL A 40 9.448 18.367 12.988 1.00 0.00 C
|
| 296 |
+
ATOM 295 CG2 VAL A 40 9.179 18.966 15.412 1.00 0.00 C
|
| 297 |
+
ATOM 296 N GLU A 41 10.974 15.655 16.210 1.00 0.00 N
|
| 298 |
+
ATOM 297 CA GLU A 41 11.708 15.495 17.462 1.00 0.00 C
|
| 299 |
+
ATOM 298 C GLU A 41 12.800 16.550 17.600 1.00 0.00 C
|
| 300 |
+
ATOM 299 CB GLU A 41 12.315 14.093 17.555 1.00 0.00 C
|
| 301 |
+
ATOM 300 O GLU A 41 13.459 16.902 16.618 1.00 0.00 O
|
| 302 |
+
ATOM 301 CG GLU A 41 11.284 12.974 17.541 1.00 0.00 C
|
| 303 |
+
ATOM 302 CD GLU A 41 10.468 12.894 18.822 1.00 0.00 C
|
| 304 |
+
ATOM 303 OE1 GLU A 41 11.032 13.123 19.916 1.00 0.00 O
|
| 305 |
+
ATOM 304 OE2 GLU A 41 9.256 12.600 18.730 1.00 0.00 O
|
| 306 |
+
ATOM 305 N ALA A 42 12.941 17.035 18.801 1.00 0.00 N
|
| 307 |
+
ATOM 306 CA ALA A 42 13.805 18.189 19.036 1.00 0.00 C
|
| 308 |
+
ATOM 307 C ALA A 42 15.276 17.812 18.880 1.00 0.00 C
|
| 309 |
+
ATOM 308 CB ALA A 42 13.553 18.770 20.425 1.00 0.00 C
|
| 310 |
+
ATOM 309 O ALA A 42 16.092 18.633 18.451 1.00 0.00 O
|
| 311 |
+
ATOM 310 N GLY A 43 15.721 16.666 19.182 1.00 0.00 N
|
| 312 |
+
ATOM 311 CA GLY A 43 17.127 16.293 19.173 1.00 0.00 C
|
| 313 |
+
ATOM 312 C GLY A 43 17.815 16.594 17.855 1.00 0.00 C
|
| 314 |
+
ATOM 313 O GLY A 43 17.436 16.056 16.814 1.00 0.00 O
|
| 315 |
+
ATOM 314 N GLY A 44 18.729 17.459 17.915 1.00 0.00 N
|
| 316 |
+
ATOM 315 CA GLY A 44 19.545 17.791 16.759 1.00 0.00 C
|
| 317 |
+
ATOM 316 C GLY A 44 18.733 18.287 15.578 1.00 0.00 C
|
| 318 |
+
ATOM 317 O GLY A 44 19.190 18.227 14.434 1.00 0.00 O
|
| 319 |
+
ATOM 318 N LEU A 45 17.617 18.787 15.749 1.00 0.00 N
|
| 320 |
+
ATOM 319 CA LEU A 45 16.669 19.150 14.701 1.00 0.00 C
|
| 321 |
+
ATOM 320 C LEU A 45 17.260 20.208 13.775 1.00 0.00 C
|
| 322 |
+
ATOM 321 CB LEU A 45 15.363 19.661 15.313 1.00 0.00 C
|
| 323 |
+
ATOM 322 O LEU A 45 17.000 20.198 12.569 1.00 0.00 O
|
| 324 |
+
ATOM 323 CG LEU A 45 14.269 20.076 14.328 1.00 0.00 C
|
| 325 |
+
ATOM 324 CD1 LEU A 45 13.830 18.881 13.489 1.00 0.00 C
|
| 326 |
+
ATOM 325 CD2 LEU A 45 13.082 20.680 15.069 1.00 0.00 C
|
| 327 |
+
ATOM 326 N PHE A 46 18.082 21.043 14.281 1.00 0.00 N
|
| 328 |
+
ATOM 327 CA PHE A 46 18.596 22.161 13.499 1.00 0.00 C
|
| 329 |
+
ATOM 328 C PHE A 46 19.856 21.758 12.741 1.00 0.00 C
|
| 330 |
+
ATOM 329 CB PHE A 46 18.888 23.363 14.402 1.00 0.00 C
|
| 331 |
+
ATOM 330 O PHE A 46 20.317 22.487 11.861 1.00 0.00 O
|
| 332 |
+
ATOM 331 CG PHE A 46 17.652 24.024 14.951 1.00 0.00 C
|
| 333 |
+
ATOM 332 CD1 PHE A 46 16.398 23.462 14.749 1.00 0.00 C
|
| 334 |
+
ATOM 333 CD2 PHE A 46 17.745 25.209 15.668 1.00 0.00 C
|
| 335 |
+
ATOM 334 CE1 PHE A 46 15.253 24.072 15.255 1.00 0.00 C
|
| 336 |
+
ATOM 335 CE2 PHE A 46 16.606 25.825 16.177 1.00 0.00 C
|
| 337 |
+
ATOM 336 CZ PHE A 46 15.360 25.255 15.968 1.00 0.00 C
|
| 338 |
+
ATOM 337 N GLU A 47 20.445 20.656 13.118 1.00 0.00 N
|
| 339 |
+
ATOM 338 CA GLU A 47 21.727 20.230 12.563 1.00 0.00 C
|
| 340 |
+
ATOM 339 C GLU A 47 21.614 19.947 11.068 1.00 0.00 C
|
| 341 |
+
ATOM 340 CB GLU A 47 22.244 18.989 13.295 1.00 0.00 C
|
| 342 |
+
ATOM 341 O GLU A 47 20.660 19.309 10.621 1.00 0.00 O
|
| 343 |
+
ATOM 342 CG GLU A 47 22.556 19.229 14.765 1.00 0.00 C
|
| 344 |
+
ATOM 343 CD GLU A 47 23.068 17.987 15.480 1.00 0.00 C
|
| 345 |
+
ATOM 344 OE1 GLU A 47 23.329 16.965 14.808 1.00 0.00 O
|
| 346 |
+
ATOM 345 OE2 GLU A 47 23.208 18.039 16.722 1.00 0.00 O
|
| 347 |
+
ATOM 346 N GLY A 48 22.602 20.529 10.322 1.00 0.00 N
|
| 348 |
+
ATOM 347 CA GLY A 48 22.670 20.279 8.891 1.00 0.00 C
|
| 349 |
+
ATOM 348 C GLY A 48 21.941 21.323 8.067 1.00 0.00 C
|
| 350 |
+
ATOM 349 O GLY A 48 21.971 21.282 6.835 1.00 0.00 O
|
| 351 |
+
ATOM 350 N PHE A 49 21.261 22.240 8.789 1.00 0.00 N
|
| 352 |
+
ATOM 351 CA PHE A 49 20.549 23.291 8.071 1.00 0.00 C
|
| 353 |
+
ATOM 352 C PHE A 49 21.290 24.618 8.182 1.00 0.00 C
|
| 354 |
+
ATOM 353 CB PHE A 49 19.122 23.440 8.608 1.00 0.00 C
|
| 355 |
+
ATOM 354 O PHE A 49 21.844 24.941 9.235 1.00 0.00 O
|
| 356 |
+
ATOM 355 CG PHE A 49 18.252 22.238 8.358 1.00 0.00 C
|
| 357 |
+
ATOM 356 CD1 PHE A 49 17.662 22.036 7.117 1.00 0.00 C
|
| 358 |
+
ATOM 357 CD2 PHE A 49 18.023 21.310 9.366 1.00 0.00 C
|
| 359 |
+
ATOM 358 CE1 PHE A 49 16.855 20.925 6.883 1.00 0.00 C
|
| 360 |
+
ATOM 359 CE2 PHE A 49 17.218 20.198 9.140 1.00 0.00 C
|
| 361 |
+
ATOM 360 CZ PHE A 49 16.635 20.007 7.898 1.00 0.00 C
|
| 362 |
+
ATOM 361 N ASP A 50 21.264 25.437 7.098 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA ASP A 50 21.880 26.759 7.037 1.00 0.00 C
|
| 364 |
+
ATOM 363 C ASP A 50 20.956 27.824 7.623 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB ASP A 50 22.245 27.116 5.595 1.00 0.00 C
|
| 366 |
+
ATOM 365 O ASP A 50 21.420 28.858 8.108 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG ASP A 50 23.188 26.111 4.956 1.00 0.00 C
|
| 368 |
+
ATOM 367 OD1 ASP A 50 24.327 25.946 5.446 1.00 0.00 O
|
| 369 |
+
ATOM 368 OD2 ASP A 50 22.790 25.480 3.953 1.00 0.00 O
|
| 370 |
+
ATOM 369 N LEU A 51 19.698 27.594 7.560 1.00 0.00 N
|
| 371 |
+
ATOM 370 CA LEU A 51 18.641 28.498 8.001 1.00 0.00 C
|
| 372 |
+
ATOM 371 C LEU A 51 17.479 27.719 8.609 1.00 0.00 C
|
| 373 |
+
ATOM 372 CB LEU A 51 18.142 29.350 6.831 1.00 0.00 C
|
| 374 |
+
ATOM 373 O LEU A 51 17.052 26.701 8.059 1.00 0.00 O
|
| 375 |
+
ATOM 374 CG LEU A 51 16.941 30.254 7.115 1.00 0.00 C
|
| 376 |
+
ATOM 375 CD1 LEU A 51 17.296 31.287 8.180 1.00 0.00 C
|
| 377 |
+
ATOM 376 CD2 LEU A 51 16.473 30.937 5.835 1.00 0.00 C
|
| 378 |
+
ATOM 377 N VAL A 52 17.026 28.221 9.754 1.00 0.00 N
|
| 379 |
+
ATOM 378 CA VAL A 52 15.888 27.602 10.427 1.00 0.00 C
|
| 380 |
+
ATOM 379 C VAL A 52 14.808 28.650 10.686 1.00 0.00 C
|
| 381 |
+
ATOM 380 CB VAL A 52 16.309 26.931 11.753 1.00 0.00 C
|
| 382 |
+
ATOM 381 O VAL A 52 15.087 29.713 11.246 1.00 0.00 O
|
| 383 |
+
ATOM 382 CG1 VAL A 52 15.099 26.319 12.456 1.00 0.00 C
|
| 384 |
+
ATOM 383 CG2 VAL A 52 17.377 25.868 11.497 1.00 0.00 C
|
| 385 |
+
ATOM 384 N LEU A 53 13.597 28.360 10.282 1.00 0.00 N
|
| 386 |
+
ATOM 385 CA LEU A 53 12.438 29.219 10.495 1.00 0.00 C
|
| 387 |
+
ATOM 386 C LEU A 53 11.385 28.511 11.344 1.00 0.00 C
|
| 388 |
+
ATOM 387 CB LEU A 53 11.829 29.642 9.156 1.00 0.00 C
|
| 389 |
+
ATOM 388 O LEU A 53 10.984 27.387 11.032 1.00 0.00 O
|
| 390 |
+
ATOM 389 CG LEU A 53 12.801 30.204 8.117 1.00 0.00 C
|
| 391 |
+
ATOM 390 CD1 LEU A 53 12.074 30.479 6.805 1.00 0.00 C
|
| 392 |
+
ATOM 391 CD2 LEU A 53 13.469 31.471 8.641 1.00 0.00 C
|
| 393 |
+
ATOM 392 N LEU A 54 10.971 29.181 12.360 1.00 0.00 N
|
| 394 |
+
ATOM 393 CA LEU A 54 9.954 28.623 13.245 1.00 0.00 C
|
| 395 |
+
ATOM 394 C LEU A 54 8.686 29.469 13.219 1.00 0.00 C
|
| 396 |
+
ATOM 395 CB LEU A 54 10.486 28.524 14.677 1.00 0.00 C
|
| 397 |
+
ATOM 396 O LEU A 54 8.740 30.682 13.428 1.00 0.00 O
|
| 398 |
+
ATOM 397 CG LEU A 54 11.733 27.661 14.880 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD1 LEU A 54 12.103 27.604 16.358 1.00 0.00 C
|
| 400 |
+
ATOM 399 CD2 LEU A 54 11.510 26.260 14.324 1.00 0.00 C
|
| 401 |
+
ATOM 400 N GLY A 55 7.586 28.818 12.972 1.00 0.00 N
|
| 402 |
+
ATOM 401 CA GLY A 55 6.294 29.480 12.909 1.00 0.00 C
|
| 403 |
+
ATOM 402 C GLY A 55 5.308 28.961 13.939 1.00 0.00 C
|
| 404 |
+
ATOM 403 O GLY A 55 5.109 27.751 14.062 1.00 0.00 O
|
| 405 |
+
ATOM 404 N CYS A 56 4.666 29.845 14.616 1.00 0.00 N
|
| 406 |
+
ATOM 405 CA CYS A 56 3.696 29.409 15.616 1.00 0.00 C
|
| 407 |
+
ATOM 406 C CYS A 56 2.587 30.441 15.786 1.00 0.00 C
|
| 408 |
+
ATOM 407 CB CYS A 56 4.384 29.159 16.957 1.00 0.00 C
|
| 409 |
+
ATOM 408 O CYS A 56 2.860 31.611 16.057 1.00 0.00 O
|
| 410 |
+
ATOM 409 SG CYS A 56 3.301 28.435 18.207 1.00 0.00 S
|
| 411 |
+
ATOM 410 N SER A 57 1.367 30.034 15.653 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA SER A 57 0.255 30.933 15.945 1.00 0.00 C
|
| 413 |
+
ATOM 412 C SER A 57 0.115 31.170 17.445 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB SER A 57 -1.052 30.370 15.386 1.00 0.00 C
|
| 415 |
+
ATOM 414 O SER A 57 0.571 30.358 18.253 1.00 0.00 O
|
| 416 |
+
ATOM 415 OG SER A 57 -1.282 29.058 15.870 1.00 0.00 O
|
| 417 |
+
ATOM 416 N THR A 58 -0.428 32.291 17.770 1.00 0.00 N
|
| 418 |
+
ATOM 417 CA THR A 58 -0.669 32.647 19.164 1.00 0.00 C
|
| 419 |
+
ATOM 418 C THR A 58 -2.141 32.459 19.522 1.00 0.00 C
|
| 420 |
+
ATOM 419 CB THR A 58 -0.250 34.101 19.450 1.00 0.00 C
|
| 421 |
+
ATOM 420 O THR A 58 -3.025 32.950 18.817 1.00 0.00 O
|
| 422 |
+
ATOM 421 CG2 THR A 58 -0.468 34.457 20.916 1.00 0.00 C
|
| 423 |
+
ATOM 422 OG1 THR A 58 1.137 34.264 19.131 1.00 0.00 O
|
| 424 |
+
ATOM 423 N TRP A 59 -2.230 31.704 20.425 1.00 0.00 N
|
| 425 |
+
ATOM 424 CA TRP A 59 -3.551 31.625 21.041 1.00 0.00 C
|
| 426 |
+
ATOM 425 C TRP A 59 -3.581 32.382 22.365 1.00 0.00 C
|
| 427 |
+
ATOM 426 CB TRP A 59 -3.954 30.164 21.264 1.00 0.00 C
|
| 428 |
+
ATOM 427 O TRP A 59 -2.557 32.498 23.044 1.00 0.00 O
|
| 429 |
+
ATOM 428 CG TRP A 59 -4.180 29.395 19.997 1.00 0.00 C
|
| 430 |
+
ATOM 429 CD1 TRP A 59 -3.265 28.638 19.320 1.00 0.00 C
|
| 431 |
+
ATOM 430 CD2 TRP A 59 -5.400 29.312 19.254 1.00 0.00 C
|
| 432 |
+
ATOM 431 CE2 TRP A 59 -5.152 28.486 18.135 1.00 0.00 C
|
| 433 |
+
ATOM 432 CE3 TRP A 59 -6.679 29.856 19.426 1.00 0.00 C
|
| 434 |
+
ATOM 433 NE1 TRP A 59 -3.844 28.088 18.199 1.00 0.00 N
|
| 435 |
+
ATOM 434 CH2 TRP A 59 -7.382 28.735 17.384 1.00 0.00 C
|
| 436 |
+
ATOM 435 CZ2 TRP A 59 -6.139 28.191 17.192 1.00 0.00 C
|
| 437 |
+
ATOM 436 CZ3 TRP A 59 -7.660 29.561 18.486 1.00 0.00 C
|
| 438 |
+
ATOM 437 N VAL A 60 -4.436 33.105 22.512 1.00 0.00 N
|
| 439 |
+
ATOM 438 CA VAL A 60 -4.500 33.940 23.707 1.00 0.00 C
|
| 440 |
+
ATOM 439 C VAL A 60 -5.684 33.516 24.571 1.00 0.00 C
|
| 441 |
+
ATOM 440 CB VAL A 60 -4.612 35.438 23.347 1.00 0.00 C
|
| 442 |
+
ATOM 441 O VAL A 60 -6.795 33.329 24.066 1.00 0.00 O
|
| 443 |
+
ATOM 442 CG1 VAL A 60 -4.604 36.298 24.610 1.00 0.00 C
|
| 444 |
+
ATOM 443 CG2 VAL A 60 -3.478 35.848 22.410 1.00 0.00 C
|
| 445 |
+
ATOM 444 N ASP A 61 -5.300 33.191 25.802 1.00 0.00 N
|
| 446 |
+
ATOM 445 CA ASP A 61 -6.213 33.286 26.936 1.00 0.00 C
|
| 447 |
+
ATOM 446 C ASP A 61 -5.762 34.367 27.917 1.00 0.00 C
|
| 448 |
+
ATOM 447 CB ASP A 61 -6.323 31.939 27.652 1.00 0.00 C
|
| 449 |
+
ATOM 448 O ASP A 61 -5.407 35.474 27.508 1.00 0.00 O
|
| 450 |
+
ATOM 449 CG ASP A 61 -7.508 31.864 28.598 1.00 0.00 C
|
| 451 |
+
ATOM 450 OD1 ASP A 61 -8.258 32.856 28.717 1.00 0.00 O
|
| 452 |
+
ATOM 451 OD2 ASP A 61 -7.692 30.802 29.233 1.00 0.00 O
|
| 453 |
+
ATOM 452 N ASP A 62 -5.678 34.059 29.121 1.00 0.00 N
|
| 454 |
+
ATOM 453 CA ASP A 62 -5.173 34.898 30.203 1.00 0.00 C
|
| 455 |
+
ATOM 454 C ASP A 62 -3.675 35.150 30.049 1.00 0.00 C
|
| 456 |
+
ATOM 455 CB ASP A 62 -5.461 34.255 31.561 1.00 0.00 C
|
| 457 |
+
ATOM 456 O ASP A 62 -3.114 36.017 30.724 1.00 0.00 O
|
| 458 |
+
ATOM 457 CG ASP A 62 -6.941 34.237 31.907 1.00 0.00 C
|
| 459 |
+
ATOM 458 OD1 ASP A 62 -7.716 35.016 31.312 1.00 0.00 O
|
| 460 |
+
ATOM 459 OD2 ASP A 62 -7.333 33.439 32.784 1.00 0.00 O
|
| 461 |
+
ATOM 460 N SER A 63 -3.042 34.439 29.042 1.00 0.00 N
|
| 462 |
+
ATOM 461 CA SER A 63 -1.595 34.515 28.872 1.00 0.00 C
|
| 463 |
+
ATOM 462 C SER A 63 -1.180 34.092 27.466 1.00 0.00 C
|
| 464 |
+
ATOM 463 CB SER A 63 -0.887 33.638 29.906 1.00 0.00 C
|
| 465 |
+
ATOM 464 O SER A 63 -2.026 33.712 26.653 1.00 0.00 O
|
| 466 |
+
ATOM 465 OG SER A 63 -1.088 32.265 29.623 1.00 0.00 O
|
| 467 |
+
ATOM 466 N ILE A 64 0.007 34.300 27.094 1.00 0.00 N
|
| 468 |
+
ATOM 467 CA ILE A 64 0.518 33.849 25.805 1.00 0.00 C
|
| 469 |
+
ATOM 468 C ILE A 64 0.456 32.324 25.730 1.00 0.00 C
|
| 470 |
+
ATOM 469 CB ILE A 64 1.964 34.338 25.566 1.00 0.00 C
|
| 471 |
+
ATOM 470 O ILE A 64 0.982 31.632 26.605 1.00 0.00 O
|
| 472 |
+
ATOM 471 CG1 ILE A 64 2.016 35.870 25.568 1.00 0.00 C
|
| 473 |
+
ATOM 472 CG2 ILE A 64 2.516 33.772 24.254 1.00 0.00 C
|
| 474 |
+
ATOM 473 CD1 ILE A 64 3.422 36.442 25.682 1.00 0.00 C
|
| 475 |
+
ATOM 474 N GLU A 65 -0.170 31.917 24.664 1.00 0.00 N
|
| 476 |
+
ATOM 475 CA GLU A 65 -0.182 30.469 24.479 1.00 0.00 C
|
| 477 |
+
ATOM 476 C GLU A 65 0.291 30.089 23.079 1.00 0.00 C
|
| 478 |
+
ATOM 477 CB GLU A 65 -1.581 29.905 24.733 1.00 0.00 C
|
| 479 |
+
ATOM 478 O GLU A 65 -0.224 30.603 22.083 1.00 0.00 O
|
| 480 |
+
ATOM 479 CG GLU A 65 -2.034 30.011 26.182 1.00 0.00 C
|
| 481 |
+
ATOM 480 CD GLU A 65 -3.373 29.340 26.443 1.00 0.00 C
|
| 482 |
+
ATOM 481 OE1 GLU A 65 -3.964 28.774 25.495 1.00 0.00 O
|
| 483 |
+
ATOM 482 OE2 GLU A 65 -3.835 29.380 27.605 1.00 0.00 O
|
| 484 |
+
ATOM 483 N LEU A 66 1.220 29.301 23.106 1.00 0.00 N
|
| 485 |
+
ATOM 484 CA LEU A 66 1.676 28.692 21.862 1.00 0.00 C
|
| 486 |
+
ATOM 485 C LEU A 66 0.673 27.656 21.364 1.00 0.00 C
|
| 487 |
+
ATOM 486 CB LEU A 66 3.047 28.039 22.056 1.00 0.00 C
|
| 488 |
+
ATOM 487 O LEU A 66 -0.127 27.135 22.145 1.00 0.00 O
|
| 489 |
+
ATOM 488 CG LEU A 66 4.238 28.989 22.186 1.00 0.00 C
|
| 490 |
+
ATOM 489 CD1 LEU A 66 4.394 29.448 23.632 1.00 0.00 C
|
| 491 |
+
ATOM 490 CD2 LEU A 66 5.515 28.319 21.691 1.00 0.00 C
|
| 492 |
+
ATOM 491 N GLN A 67 0.610 27.496 20.022 1.00 0.00 N
|
| 493 |
+
ATOM 492 CA GLN A 67 -0.165 26.400 19.449 1.00 0.00 C
|
| 494 |
+
ATOM 493 C GLN A 67 0.262 25.059 20.038 1.00 0.00 C
|
| 495 |
+
ATOM 494 CB GLN A 67 -0.017 26.377 17.928 1.00 0.00 C
|
| 496 |
+
ATOM 495 O GLN A 67 1.456 24.795 20.196 1.00 0.00 O
|
| 497 |
+
ATOM 496 CG GLN A 67 -1.010 25.459 17.227 1.00 0.00 C
|
| 498 |
+
ATOM 497 CD GLN A 67 -0.533 24.021 17.160 1.00 0.00 C
|
| 499 |
+
ATOM 498 NE2 GLN A 67 -1.475 23.084 17.111 1.00 0.00 N
|
| 500 |
+
ATOM 499 OE1 GLN A 67 0.672 23.752 17.149 1.00 0.00 O
|
| 501 |
+
ATOM 500 N ASP A 68 -0.694 24.210 20.371 1.00 0.00 N
|
| 502 |
+
ATOM 501 CA ASP A 68 -0.490 23.025 21.199 1.00 0.00 C
|
| 503 |
+
ATOM 502 C ASP A 68 0.586 22.119 20.608 1.00 0.00 C
|
| 504 |
+
ATOM 503 CB ASP A 68 -1.800 22.251 21.359 1.00 0.00 C
|
| 505 |
+
ATOM 504 O ASP A 68 1.420 21.578 21.337 1.00 0.00 O
|
| 506 |
+
ATOM 505 CG ASP A 68 -2.758 22.903 22.342 1.00 0.00 C
|
| 507 |
+
ATOM 506 OD1 ASP A 68 -2.348 23.833 23.068 1.00 0.00 O
|
| 508 |
+
ATOM 507 OD2 ASP A 68 -3.933 22.479 22.391 1.00 0.00 O
|
| 509 |
+
ATOM 508 N ASP A 69 0.608 21.950 19.400 1.00 0.00 N
|
| 510 |
+
ATOM 509 CA ASP A 69 1.533 21.011 18.773 1.00 0.00 C
|
| 511 |
+
ATOM 510 C ASP A 69 2.953 21.570 18.756 1.00 0.00 C
|
| 512 |
+
ATOM 511 CB ASP A 69 1.080 20.681 17.349 1.00 0.00 C
|
| 513 |
+
ATOM 512 O ASP A 69 3.907 20.846 18.460 1.00 0.00 O
|
| 514 |
+
ATOM 513 CG ASP A 69 -0.186 19.844 17.308 1.00 0.00 C
|
| 515 |
+
ATOM 514 OD1 ASP A 69 -0.467 19.116 18.285 1.00 0.00 O
|
| 516 |
+
ATOM 515 OD2 ASP A 69 -0.907 19.910 16.289 1.00 0.00 O
|
| 517 |
+
ATOM 516 N PHE A 70 3.062 22.850 18.998 1.00 0.00 N
|
| 518 |
+
ATOM 517 CA PHE A 70 4.387 23.458 18.985 1.00 0.00 C
|
| 519 |
+
ATOM 518 C PHE A 70 5.029 23.386 20.366 1.00 0.00 C
|
| 520 |
+
ATOM 519 CB PHE A 70 4.307 24.914 18.518 1.00 0.00 C
|
| 521 |
+
ATOM 520 O PHE A 70 6.254 23.439 20.490 1.00 0.00 O
|
| 522 |
+
ATOM 521 CG PHE A 70 5.605 25.449 17.974 1.00 0.00 C
|
| 523 |
+
ATOM 522 CD1 PHE A 70 6.577 25.956 18.828 1.00 0.00 C
|
| 524 |
+
ATOM 523 CD2 PHE A 70 5.853 25.445 16.608 1.00 0.00 C
|
| 525 |
+
ATOM 524 CE1 PHE A 70 7.778 26.451 18.328 1.00 0.00 C
|
| 526 |
+
ATOM 525 CE2 PHE A 70 7.051 25.938 16.100 1.00 0.00 C
|
| 527 |
+
ATOM 526 CZ PHE A 70 8.012 26.443 16.961 1.00 0.00 C
|
| 528 |
+
ATOM 527 N ILE A 71 4.268 23.156 21.447 1.00 0.00 N
|
| 529 |
+
ATOM 528 CA ILE A 71 4.703 23.262 22.836 1.00 0.00 C
|
| 530 |
+
ATOM 529 C ILE A 71 5.810 22.248 23.110 1.00 0.00 C
|
| 531 |
+
ATOM 530 CB ILE A 71 3.527 23.050 23.815 1.00 0.00 C
|
| 532 |
+
ATOM 531 O ILE A 71 6.833 22.583 23.712 1.00 0.00 O
|
| 533 |
+
ATOM 532 CG1 ILE A 71 2.552 24.232 23.745 1.00 0.00 C
|
| 534 |
+
ATOM 533 CG2 ILE A 71 4.041 22.848 25.243 1.00 0.00 C
|
| 535 |
+
ATOM 534 CD1 ILE A 71 1.274 24.028 24.545 1.00 0.00 C
|
| 536 |
+
ATOM 535 N PRO A 72 5.668 21.013 22.638 1.00 0.00 N
|
| 537 |
+
ATOM 536 CA PRO A 72 6.762 20.079 22.916 1.00 0.00 C
|
| 538 |
+
ATOM 537 C PRO A 72 8.095 20.540 22.328 1.00 0.00 C
|
| 539 |
+
ATOM 538 CB PRO A 72 6.294 18.780 22.255 1.00 0.00 C
|
| 540 |
+
ATOM 539 O PRO A 72 9.137 20.405 22.973 1.00 0.00 O
|
| 541 |
+
ATOM 540 CG PRO A 72 4.801 18.843 22.306 1.00 0.00 C
|
| 542 |
+
ATOM 541 CD PRO A 72 4.374 20.261 22.052 1.00 0.00 C
|
| 543 |
+
ATOM 542 N LEU A 73 8.115 21.011 21.084 1.00 0.00 N
|
| 544 |
+
ATOM 543 CA LEU A 73 9.336 21.559 20.502 1.00 0.00 C
|
| 545 |
+
ATOM 544 C LEU A 73 9.831 22.756 21.306 1.00 0.00 C
|
| 546 |
+
ATOM 545 CB LEU A 73 9.098 21.969 19.046 1.00 0.00 C
|
| 547 |
+
ATOM 546 O LEU A 73 11.018 22.845 21.626 1.00 0.00 O
|
| 548 |
+
ATOM 547 CG LEU A 73 10.270 22.643 18.333 1.00 0.00 C
|
| 549 |
+
ATOM 548 CD1 LEU A 73 11.472 21.706 18.285 1.00 0.00 C
|
| 550 |
+
ATOM 549 CD2 LEU A 73 9.865 23.074 16.927 1.00 0.00 C
|
| 551 |
+
ATOM 550 N PHE A 74 8.944 23.674 21.688 1.00 0.00 N
|
| 552 |
+
ATOM 551 CA PHE A 74 9.323 24.846 22.467 1.00 0.00 C
|
| 553 |
+
ATOM 552 C PHE A 74 10.001 24.436 23.769 1.00 0.00 C
|
| 554 |
+
ATOM 553 CB PHE A 74 8.097 25.715 22.765 1.00 0.00 C
|
| 555 |
+
ATOM 554 O PHE A 74 11.049 24.977 24.127 1.00 0.00 O
|
| 556 |
+
ATOM 555 CG PHE A 74 8.399 26.918 23.617 1.00 0.00 C
|
| 557 |
+
ATOM 556 CD1 PHE A 74 8.933 28.070 23.055 1.00 0.00 C
|
| 558 |
+
ATOM 557 CD2 PHE A 74 8.146 26.896 24.984 1.00 0.00 C
|
| 559 |
+
ATOM 558 CE1 PHE A 74 9.213 29.186 23.841 1.00 0.00 C
|
| 560 |
+
ATOM 559 CE2 PHE A 74 8.424 28.007 25.776 1.00 0.00 C
|
| 561 |
+
ATOM 560 CZ PHE A 74 8.957 29.149 25.204 1.00 0.00 C
|
| 562 |
+
ATOM 561 N ASP A 75 9.457 23.421 24.418 1.00 0.00 N
|
| 563 |
+
ATOM 562 CA ASP A 75 9.946 22.966 25.716 1.00 0.00 C
|
| 564 |
+
ATOM 563 C ASP A 75 11.312 22.297 25.584 1.00 0.00 C
|
| 565 |
+
ATOM 564 CB ASP A 75 8.947 22.001 26.358 1.00 0.00 C
|
| 566 |
+
ATOM 565 O ASP A 75 12.045 22.170 26.567 1.00 0.00 O
|
| 567 |
+
ATOM 566 CG ASP A 75 7.694 22.695 26.865 1.00 0.00 C
|
| 568 |
+
ATOM 567 OD1 ASP A 75 7.692 23.938 26.985 1.00 0.00 O
|
| 569 |
+
ATOM 568 OD2 ASP A 75 6.702 21.989 27.149 1.00 0.00 O
|
| 570 |
+
ATOM 569 N SER A 76 11.639 21.938 24.395 1.00 0.00 N
|
| 571 |
+
ATOM 570 CA SER A 76 12.862 21.165 24.213 1.00 0.00 C
|
| 572 |
+
ATOM 571 C SER A 76 13.805 21.845 23.227 1.00 0.00 C
|
| 573 |
+
ATOM 572 CB SER A 76 12.536 19.752 23.726 1.00 0.00 C
|
| 574 |
+
ATOM 573 O SER A 76 14.652 21.190 22.616 1.00 0.00 O
|
| 575 |
+
ATOM 574 OG SER A 76 11.756 19.057 24.684 1.00 0.00 O
|
| 576 |
+
ATOM 575 N LEU A 77 13.639 23.106 23.006 1.00 0.00 N
|
| 577 |
+
ATOM 576 CA LEU A 77 14.457 23.811 22.025 1.00 0.00 C
|
| 578 |
+
ATOM 577 C LEU A 77 15.940 23.667 22.349 1.00 0.00 C
|
| 579 |
+
ATOM 578 CB LEU A 77 14.075 25.293 21.974 1.00 0.00 C
|
| 580 |
+
ATOM 579 O LEU A 77 16.782 23.699 21.449 1.00 0.00 O
|
| 581 |
+
ATOM 580 CG LEU A 77 12.870 25.654 21.106 1.00 0.00 C
|
| 582 |
+
ATOM 581 CD1 LEU A 77 12.518 27.128 21.271 1.00 0.00 C
|
| 583 |
+
ATOM 582 CD2 LEU A 77 13.148 25.326 19.642 1.00 0.00 C
|
| 584 |
+
ATOM 583 N GLU A 78 16.312 23.490 23.596 1.00 0.00 N
|
| 585 |
+
ATOM 584 CA GLU A 78 17.706 23.346 24.005 1.00 0.00 C
|
| 586 |
+
ATOM 585 C GLU A 78 18.325 22.082 23.418 1.00 0.00 C
|
| 587 |
+
ATOM 586 CB GLU A 78 17.818 23.326 25.532 1.00 0.00 C
|
| 588 |
+
ATOM 587 O GLU A 78 19.551 21.951 23.364 1.00 0.00 O
|
| 589 |
+
ATOM 588 CG GLU A 78 17.120 22.142 26.185 1.00 0.00 C
|
| 590 |
+
ATOM 589 CD GLU A 78 15.658 22.413 26.511 1.00 0.00 C
|
| 591 |
+
ATOM 590 OE1 GLU A 78 15.078 23.370 25.948 1.00 0.00 O
|
| 592 |
+
ATOM 591 OE2 GLU A 78 15.091 21.663 27.335 1.00 0.00 O
|
| 593 |
+
ATOM 592 N GLU A 79 17.520 21.157 22.918 1.00 0.00 N
|
| 594 |
+
ATOM 593 CA GLU A 79 17.996 19.889 22.372 1.00 0.00 C
|
| 595 |
+
ATOM 594 C GLU A 79 18.206 19.982 20.862 1.00 0.00 C
|
| 596 |
+
ATOM 595 CB GLU A 79 17.015 18.761 22.698 1.00 0.00 C
|
| 597 |
+
ATOM 596 O GLU A 79 18.699 19.040 20.240 1.00 0.00 O
|
| 598 |
+
ATOM 597 CG GLU A 79 16.822 18.524 24.189 1.00 0.00 C
|
| 599 |
+
ATOM 598 CD GLU A 79 15.738 17.504 24.500 1.00 0.00 C
|
| 600 |
+
ATOM 599 OE1 GLU A 79 15.290 16.794 23.572 1.00 0.00 O
|
| 601 |
+
ATOM 600 OE2 GLU A 79 15.335 17.415 25.680 1.00 0.00 O
|
| 602 |
+
ATOM 601 N THR A 80 17.888 21.088 20.212 1.00 0.00 N
|
| 603 |
+
ATOM 602 CA THR A 80 17.758 21.154 18.760 1.00 0.00 C
|
| 604 |
+
ATOM 603 C THR A 80 19.117 21.393 18.106 1.00 0.00 C
|
| 605 |
+
ATOM 604 CB THR A 80 16.779 22.263 18.335 1.00 0.00 C
|
| 606 |
+
ATOM 605 O THR A 80 19.270 21.210 16.897 1.00 0.00 O
|
| 607 |
+
ATOM 606 CG2 THR A 80 15.372 21.981 18.853 1.00 0.00 C
|
| 608 |
+
ATOM 607 OG1 THR A 80 17.227 23.517 18.864 1.00 0.00 O
|
| 609 |
+
ATOM 608 N GLY A 81 20.135 21.882 18.908 1.00 0.00 N
|
| 610 |
+
ATOM 609 CA GLY A 81 21.377 22.376 18.334 1.00 0.00 C
|
| 611 |
+
ATOM 610 C GLY A 81 21.284 23.813 17.857 1.00 0.00 C
|
| 612 |
+
ATOM 611 O GLY A 81 21.867 24.171 16.832 1.00 0.00 O
|
| 613 |
+
ATOM 612 N ALA A 82 20.565 24.626 18.548 1.00 0.00 N
|
| 614 |
+
ATOM 613 CA ALA A 82 20.253 25.996 18.146 1.00 0.00 C
|
| 615 |
+
ATOM 614 C ALA A 82 21.487 26.888 18.233 1.00 0.00 C
|
| 616 |
+
ATOM 615 CB ALA A 82 19.128 26.561 19.012 1.00 0.00 C
|
| 617 |
+
ATOM 616 O ALA A 82 21.571 27.912 17.549 1.00 0.00 O
|
| 618 |
+
ATOM 617 N GLN A 83 22.412 26.654 19.036 1.00 0.00 N
|
| 619 |
+
ATOM 618 CA GLN A 83 23.558 27.531 19.249 1.00 0.00 C
|
| 620 |
+
ATOM 619 C GLN A 83 24.254 27.858 17.931 1.00 0.00 C
|
| 621 |
+
ATOM 620 CB GLN A 83 24.551 26.892 20.222 1.00 0.00 C
|
| 622 |
+
ATOM 621 O GLN A 83 24.629 26.955 17.181 1.00 0.00 O
|
| 623 |
+
ATOM 622 CG GLN A 83 25.718 27.797 20.594 1.00 0.00 C
|
| 624 |
+
ATOM 623 CD GLN A 83 26.555 27.239 21.729 1.00 0.00 C
|
| 625 |
+
ATOM 624 NE2 GLN A 83 27.477 28.048 22.238 1.00 0.00 N
|
| 626 |
+
ATOM 625 OE1 GLN A 83 26.374 26.091 22.146 1.00 0.00 O
|
| 627 |
+
ATOM 626 N GLY A 84 24.404 29.170 17.672 1.00 0.00 N
|
| 628 |
+
ATOM 627 CA GLY A 84 25.137 29.633 16.504 1.00 0.00 C
|
| 629 |
+
ATOM 628 C GLY A 84 24.353 29.494 15.214 1.00 0.00 C
|
| 630 |
+
ATOM 629 O GLY A 84 24.828 29.886 14.146 1.00 0.00 O
|
| 631 |
+
ATOM 630 N ARG A 85 23.168 28.925 15.304 1.00 0.00 N
|
| 632 |
+
ATOM 631 CA ARG A 85 22.365 28.742 14.100 1.00 0.00 C
|
| 633 |
+
ATOM 632 C ARG A 85 21.648 30.032 13.717 1.00 0.00 C
|
| 634 |
+
ATOM 633 CB ARG A 85 21.347 27.616 14.297 1.00 0.00 C
|
| 635 |
+
ATOM 634 O ARG A 85 21.274 30.821 14.587 1.00 0.00 O
|
| 636 |
+
ATOM 635 CG ARG A 85 21.976 26.249 14.520 1.00 0.00 C
|
| 637 |
+
ATOM 636 CD ARG A 85 22.771 25.790 13.306 1.00 0.00 C
|
| 638 |
+
ATOM 637 NE ARG A 85 23.325 24.453 13.498 1.00 0.00 N
|
| 639 |
+
ATOM 638 NH1 ARG A 85 24.372 24.364 11.441 1.00 0.00 N
|
| 640 |
+
ATOM 639 NH2 ARG A 85 24.524 22.592 12.886 1.00 0.00 N
|
| 641 |
+
ATOM 640 CZ ARG A 85 24.072 23.807 12.608 1.00 0.00 C
|
| 642 |
+
ATOM 641 N LYS A 86 21.471 30.233 12.459 1.00 0.00 N
|
| 643 |
+
ATOM 642 CA LYS A 86 20.685 31.343 11.925 1.00 0.00 C
|
| 644 |
+
ATOM 643 C LYS A 86 19.196 31.007 11.918 1.00 0.00 C
|
| 645 |
+
ATOM 644 CB LYS A 86 21.149 31.697 10.511 1.00 0.00 C
|
| 646 |
+
ATOM 645 O LYS A 86 18.772 30.055 11.259 1.00 0.00 O
|
| 647 |
+
ATOM 646 CG LYS A 86 22.569 32.241 10.444 1.00 0.00 C
|
| 648 |
+
ATOM 647 CD LYS A 86 22.973 32.571 9.012 1.00 0.00 C
|
| 649 |
+
ATOM 648 CE LYS A 86 24.392 33.120 8.944 1.00 0.00 C
|
| 650 |
+
ATOM 649 NZ LYS A 86 24.811 33.396 7.538 1.00 0.00 N
|
| 651 |
+
ATOM 650 N VAL A 87 18.457 31.850 12.622 1.00 0.00 N
|
| 652 |
+
ATOM 651 CA VAL A 87 17.050 31.515 12.810 1.00 0.00 C
|
| 653 |
+
ATOM 652 C VAL A 87 16.190 32.759 12.599 1.00 0.00 C
|
| 654 |
+
ATOM 653 CB VAL A 87 16.791 30.919 14.213 1.00 0.00 C
|
| 655 |
+
ATOM 654 O VAL A 87 16.659 33.885 12.786 1.00 0.00 O
|
| 656 |
+
ATOM 655 CG1 VAL A 87 17.683 29.703 14.455 1.00 0.00 C
|
| 657 |
+
ATOM 656 CG2 VAL A 87 17.019 31.977 15.292 1.00 0.00 C
|
| 658 |
+
ATOM 657 N ALA A 88 14.997 32.612 12.208 1.00 0.00 N
|
| 659 |
+
ATOM 658 CA ALA A 88 13.941 33.621 12.189 1.00 0.00 C
|
| 660 |
+
ATOM 659 C ALA A 88 12.591 33.010 12.553 1.00 0.00 C
|
| 661 |
+
ATOM 660 CB ALA A 88 13.867 34.288 10.818 1.00 0.00 C
|
| 662 |
+
ATOM 661 O ALA A 88 12.396 31.798 12.426 1.00 0.00 O
|
| 663 |
+
ATOM 662 N CYS A 89 11.687 33.813 13.010 1.00 0.00 N
|
| 664 |
+
ATOM 663 CA CYS A 89 10.403 33.317 13.492 1.00 0.00 C
|
| 665 |
+
ATOM 664 C CYS A 89 9.248 34.038 12.807 1.00 0.00 C
|
| 666 |
+
ATOM 665 CB CYS A 89 10.297 33.490 15.007 1.00 0.00 C
|
| 667 |
+
ATOM 666 O CYS A 89 9.403 35.172 12.348 1.00 0.00 O
|
| 668 |
+
ATOM 667 SG CYS A 89 11.585 32.624 15.931 1.00 0.00 S
|
| 669 |
+
ATOM 668 N PHE A 90 8.140 33.405 12.720 1.00 0.00 N
|
| 670 |
+
ATOM 669 CA PHE A 90 6.921 34.012 12.198 1.00 0.00 C
|
| 671 |
+
ATOM 670 C PHE A 90 5.692 33.446 12.900 1.00 0.00 C
|
| 672 |
+
ATOM 671 CB PHE A 90 6.811 33.787 10.687 1.00 0.00 C
|
| 673 |
+
ATOM 672 O PHE A 90 5.750 32.365 13.491 1.00 0.00 O
|
| 674 |
+
ATOM 673 CG PHE A 90 6.715 32.338 10.293 1.00 0.00 C
|
| 675 |
+
ATOM 674 CD1 PHE A 90 7.863 31.584 10.075 1.00 0.00 C
|
| 676 |
+
ATOM 675 CD2 PHE A 90 5.477 31.728 10.142 1.00 0.00 C
|
| 677 |
+
ATOM 676 CE1 PHE A 90 7.776 30.243 9.711 1.00 0.00 C
|
| 678 |
+
ATOM 677 CE2 PHE A 90 5.383 30.387 9.779 1.00 0.00 C
|
| 679 |
+
ATOM 678 CZ PHE A 90 6.533 29.647 9.562 1.00 0.00 C
|
| 680 |
+
ATOM 679 N GLY A 91 4.589 34.196 12.886 1.00 0.00 N
|
| 681 |
+
ATOM 680 CA GLY A 91 3.359 33.753 13.524 1.00 0.00 C
|
| 682 |
+
ATOM 681 C GLY A 91 2.135 34.515 13.050 1.00 0.00 C
|
| 683 |
+
ATOM 682 O GLY A 91 2.257 35.582 12.445 1.00 0.00 O
|
| 684 |
+
ATOM 683 N CYS A 92 1.069 33.951 13.290 1.00 0.00 N
|
| 685 |
+
ATOM 684 CA CYS A 92 -0.243 34.535 13.036 1.00 0.00 C
|
| 686 |
+
ATOM 685 C CYS A 92 -0.990 34.789 14.341 1.00 0.00 C
|
| 687 |
+
ATOM 686 CB CYS A 92 -1.071 33.622 12.133 1.00 0.00 C
|
| 688 |
+
ATOM 687 O CYS A 92 -0.868 34.014 15.290 1.00 0.00 O
|
| 689 |
+
ATOM 688 SG CYS A 92 -0.320 33.318 10.519 1.00 0.00 S
|
| 690 |
+
ATOM 689 N GLY A 93 -1.634 35.846 14.372 1.00 0.00 N
|
| 691 |
+
ATOM 690 CA GLY A 93 -2.407 36.202 15.550 1.00 0.00 C
|
| 692 |
+
ATOM 691 C GLY A 93 -3.534 37.174 15.255 1.00 0.00 C
|
| 693 |
+
ATOM 692 O GLY A 93 -3.865 37.413 14.092 1.00 0.00 O
|
| 694 |
+
ATOM 693 N ASP A 94 -4.222 37.570 16.206 1.00 0.00 N
|
| 695 |
+
ATOM 694 CA ASP A 94 -5.319 38.533 16.178 1.00 0.00 C
|
| 696 |
+
ATOM 695 C ASP A 94 -5.008 39.746 17.050 1.00 0.00 C
|
| 697 |
+
ATOM 696 CB ASP A 94 -6.622 37.875 16.636 1.00 0.00 C
|
| 698 |
+
ATOM 697 O ASP A 94 -4.864 39.621 18.269 1.00 0.00 O
|
| 699 |
+
ATOM 698 CG ASP A 94 -7.830 38.786 16.489 1.00 0.00 C
|
| 700 |
+
ATOM 699 OD1 ASP A 94 -7.655 40.019 16.392 1.00 0.00 O
|
| 701 |
+
ATOM 700 OD2 ASP A 94 -8.965 38.265 16.473 1.00 0.00 O
|
| 702 |
+
ATOM 701 N SER A 95 -4.956 40.925 16.468 1.00 0.00 N
|
| 703 |
+
ATOM 702 CA SER A 95 -4.470 42.129 17.135 1.00 0.00 C
|
| 704 |
+
ATOM 703 C SER A 95 -5.485 42.647 18.149 1.00 0.00 C
|
| 705 |
+
ATOM 704 CB SER A 95 -4.155 43.219 16.112 1.00 0.00 C
|
| 706 |
+
ATOM 705 O SER A 95 -5.178 43.541 18.941 1.00 0.00 O
|
| 707 |
+
ATOM 706 OG SER A 95 -5.312 43.558 15.366 1.00 0.00 O
|
| 708 |
+
ATOM 707 N SER A 96 -6.604 42.178 18.089 1.00 0.00 N
|
| 709 |
+
ATOM 708 CA SER A 96 -7.577 42.559 19.108 1.00 0.00 C
|
| 710 |
+
ATOM 709 C SER A 96 -7.201 41.990 20.471 1.00 0.00 C
|
| 711 |
+
ATOM 710 CB SER A 96 -8.977 42.085 18.717 1.00 0.00 C
|
| 712 |
+
ATOM 711 O SER A 96 -7.736 42.416 21.497 1.00 0.00 O
|
| 713 |
+
ATOM 712 OG SER A 96 -9.046 40.670 18.710 1.00 0.00 O
|
| 714 |
+
ATOM 713 N TYR A 97 -6.279 41.070 20.503 1.00 0.00 N
|
| 715 |
+
ATOM 714 CA TYR A 97 -5.806 40.496 21.758 1.00 0.00 C
|
| 716 |
+
ATOM 715 C TYR A 97 -4.512 41.163 22.209 1.00 0.00 C
|
| 717 |
+
ATOM 716 CB TYR A 97 -5.592 38.986 21.612 1.00 0.00 C
|
| 718 |
+
ATOM 717 O TYR A 97 -3.706 41.591 21.381 1.00 0.00 O
|
| 719 |
+
ATOM 718 CG TYR A 97 -6.858 38.220 21.311 1.00 0.00 C
|
| 720 |
+
ATOM 719 CD1 TYR A 97 -7.802 37.976 22.306 1.00 0.00 C
|
| 721 |
+
ATOM 720 CD2 TYR A 97 -7.111 37.738 20.031 1.00 0.00 C
|
| 722 |
+
ATOM 721 CE1 TYR A 97 -8.968 37.270 22.033 1.00 0.00 C
|
| 723 |
+
ATOM 722 CE2 TYR A 97 -8.274 37.029 19.747 1.00 0.00 C
|
| 724 |
+
ATOM 723 OH TYR A 97 -10.348 36.100 20.478 1.00 0.00 O
|
| 725 |
+
ATOM 724 CZ TYR A 97 -9.195 36.800 20.753 1.00 0.00 C
|
| 726 |
+
ATOM 725 N GLU A 98 -4.378 41.229 23.456 1.00 0.00 N
|
| 727 |
+
ATOM 726 CA GLU A 98 -3.277 41.959 24.078 1.00 0.00 C
|
| 728 |
+
ATOM 727 C GLU A 98 -1.928 41.375 23.668 1.00 0.00 C
|
| 729 |
+
ATOM 728 CB GLU A 98 -3.415 41.945 25.603 1.00 0.00 C
|
| 730 |
+
ATOM 729 O GLU A 98 -0.966 42.115 23.452 1.00 0.00 O
|
| 731 |
+
ATOM 730 CG GLU A 98 -2.312 42.703 26.328 1.00 0.00 C
|
| 732 |
+
ATOM 731 CD GLU A 98 -2.496 42.733 27.836 1.00 0.00 C
|
| 733 |
+
ATOM 732 OE1 GLU A 98 -3.462 42.117 28.342 1.00 0.00 O
|
| 734 |
+
ATOM 733 OE2 GLU A 98 -1.669 43.378 28.518 1.00 0.00 O
|
| 735 |
+
ATOM 734 N TYR A 99 -1.765 40.102 23.539 1.00 0.00 N
|
| 736 |
+
ATOM 735 CA TYR A 99 -0.474 39.489 23.246 1.00 0.00 C
|
| 737 |
+
ATOM 736 C TYR A 99 -0.386 39.075 21.781 1.00 0.00 C
|
| 738 |
+
ATOM 737 CB TYR A 99 -0.241 38.274 24.147 1.00 0.00 C
|
| 739 |
+
ATOM 738 O TYR A 99 0.031 37.957 21.471 1.00 0.00 O
|
| 740 |
+
ATOM 739 CG TYR A 99 -0.282 38.593 25.622 1.00 0.00 C
|
| 741 |
+
ATOM 740 CD1 TYR A 99 0.742 39.319 26.226 1.00 0.00 C
|
| 742 |
+
ATOM 741 CD2 TYR A 99 -1.345 38.171 26.413 1.00 0.00 C
|
| 743 |
+
ATOM 742 CE1 TYR A 99 0.709 39.615 27.585 1.00 0.00 C
|
| 744 |
+
ATOM 743 CE2 TYR A 99 -1.388 38.461 27.773 1.00 0.00 C
|
| 745 |
+
ATOM 744 OH TYR A 99 -0.397 39.473 29.694 1.00 0.00 O
|
| 746 |
+
ATOM 745 CZ TYR A 99 -0.359 39.183 28.349 1.00 0.00 C
|
| 747 |
+
ATOM 746 N PHE A 100 -0.675 39.984 20.937 1.00 0.00 N
|
| 748 |
+
ATOM 747 CA PHE A 100 -0.647 39.747 19.498 1.00 0.00 C
|
| 749 |
+
ATOM 748 C PHE A 100 0.672 39.105 19.081 1.00 0.00 C
|
| 750 |
+
ATOM 749 CB PHE A 100 -0.858 41.057 18.732 1.00 0.00 C
|
| 751 |
+
ATOM 750 O PHE A 100 1.737 39.702 19.243 1.00 0.00 O
|
| 752 |
+
ATOM 751 CG PHE A 100 -0.716 40.917 17.241 1.00 0.00 C
|
| 753 |
+
ATOM 752 CD1 PHE A 100 -1.584 40.107 16.519 1.00 0.00 C
|
| 754 |
+
ATOM 753 CD2 PHE A 100 0.284 41.599 16.560 1.00 0.00 C
|
| 755 |
+
ATOM 754 CE1 PHE A 100 -1.455 39.976 15.139 1.00 0.00 C
|
| 756 |
+
ATOM 755 CE2 PHE A 100 0.418 41.473 15.180 1.00 0.00 C
|
| 757 |
+
ATOM 756 CZ PHE A 100 -0.452 40.661 14.471 1.00 0.00 C
|
| 758 |
+
ATOM 757 N CYS A 101 0.633 37.886 18.641 1.00 0.00 N
|
| 759 |
+
ATOM 758 CA CYS A 101 1.758 37.083 18.175 1.00 0.00 C
|
| 760 |
+
ATOM 759 C CYS A 101 2.833 36.975 19.250 1.00 0.00 C
|
| 761 |
+
ATOM 760 CB CYS A 101 2.355 37.683 16.902 1.00 0.00 C
|
| 762 |
+
ATOM 761 O CYS A 101 4.026 36.954 18.941 1.00 0.00 O
|
| 763 |
+
ATOM 762 SG CYS A 101 1.300 37.500 15.448 1.00 0.00 S
|
| 764 |
+
ATOM 763 N GLY A 102 2.383 36.861 20.506 1.00 0.00 N
|
| 765 |
+
ATOM 764 CA GLY A 102 3.267 36.678 21.645 1.00 0.00 C
|
| 766 |
+
ATOM 765 C GLY A 102 4.097 35.411 21.560 1.00 0.00 C
|
| 767 |
+
ATOM 766 O GLY A 102 5.161 35.316 22.175 1.00 0.00 O
|
| 768 |
+
ATOM 767 N ALA A 103 3.606 34.420 20.798 1.00 0.00 N
|
| 769 |
+
ATOM 768 CA ALA A 103 4.375 33.198 20.575 1.00 0.00 C
|
| 770 |
+
ATOM 769 C ALA A 103 5.698 33.503 19.878 1.00 0.00 C
|
| 771 |
+
ATOM 770 CB ALA A 103 3.563 32.201 19.755 1.00 0.00 C
|
| 772 |
+
ATOM 771 O ALA A 103 6.731 32.913 20.206 1.00 0.00 O
|
| 773 |
+
ATOM 772 N VAL A 104 5.684 34.442 18.912 1.00 0.00 N
|
| 774 |
+
ATOM 773 CA VAL A 104 6.899 34.828 18.202 1.00 0.00 C
|
| 775 |
+
ATOM 774 C VAL A 104 7.928 35.366 19.193 1.00 0.00 C
|
| 776 |
+
ATOM 775 CB VAL A 104 6.607 35.885 17.112 1.00 0.00 C
|
| 777 |
+
ATOM 776 O VAL A 104 9.089 34.951 19.178 1.00 0.00 O
|
| 778 |
+
ATOM 777 CG1 VAL A 104 7.907 36.398 16.495 1.00 0.00 C
|
| 779 |
+
ATOM 778 CG2 VAL A 104 5.695 35.300 16.034 1.00 0.00 C
|
| 780 |
+
ATOM 779 N ASP A 105 7.515 36.236 20.103 1.00 0.00 N
|
| 781 |
+
ATOM 780 CA ASP A 105 8.416 36.809 21.099 1.00 0.00 C
|
| 782 |
+
ATOM 781 C ASP A 105 8.986 35.726 22.011 1.00 0.00 C
|
| 783 |
+
ATOM 782 CB ASP A 105 7.692 37.870 21.930 1.00 0.00 C
|
| 784 |
+
ATOM 783 O ASP A 105 10.184 35.717 22.300 1.00 0.00 O
|
| 785 |
+
ATOM 784 CG ASP A 105 7.270 39.078 21.113 1.00 0.00 C
|
| 786 |
+
ATOM 785 OD1 ASP A 105 7.960 39.420 20.128 1.00 0.00 O
|
| 787 |
+
ATOM 786 OD2 ASP A 105 6.239 39.696 21.458 1.00 0.00 O
|
| 788 |
+
ATOM 787 N ALA A 106 8.136 34.852 22.460 1.00 0.00 N
|
| 789 |
+
ATOM 788 CA ALA A 106 8.560 33.797 23.376 1.00 0.00 C
|
| 790 |
+
ATOM 789 C ALA A 106 9.599 32.889 22.724 1.00 0.00 C
|
| 791 |
+
ATOM 790 CB ALA A 106 7.356 32.978 23.838 1.00 0.00 C
|
| 792 |
+
ATOM 791 O ALA A 106 10.601 32.534 23.349 1.00 0.00 O
|
| 793 |
+
ATOM 792 N ILE A 107 9.369 32.517 21.474 1.00 0.00 N
|
| 794 |
+
ATOM 793 CA ILE A 107 10.281 31.635 20.754 1.00 0.00 C
|
| 795 |
+
ATOM 794 C ILE A 107 11.602 32.355 20.500 1.00 0.00 C
|
| 796 |
+
ATOM 795 CB ILE A 107 9.665 31.156 19.420 1.00 0.00 C
|
| 797 |
+
ATOM 796 O ILE A 107 12.676 31.794 20.729 1.00 0.00 O
|
| 798 |
+
ATOM 797 CG1 ILE A 107 8.413 30.312 19.680 1.00 0.00 C
|
| 799 |
+
ATOM 798 CG2 ILE A 107 10.695 30.369 18.603 1.00 0.00 C
|
| 800 |
+
ATOM 799 CD1 ILE A 107 7.522 30.132 18.459 1.00 0.00 C
|
| 801 |
+
ATOM 800 N GLU A 108 11.554 33.574 20.053 1.00 0.00 N
|
| 802 |
+
ATOM 801 CA GLU A 108 12.774 34.333 19.799 1.00 0.00 C
|
| 803 |
+
ATOM 802 C GLU A 108 13.603 34.488 21.071 1.00 0.00 C
|
| 804 |
+
ATOM 803 CB GLU A 108 12.439 35.710 19.220 1.00 0.00 C
|
| 805 |
+
ATOM 804 O GLU A 108 14.826 34.343 21.042 1.00 0.00 O
|
| 806 |
+
ATOM 805 CG GLU A 108 11.986 35.673 17.767 1.00 0.00 C
|
| 807 |
+
ATOM 806 CD GLU A 108 11.791 37.054 17.163 1.00 0.00 C
|
| 808 |
+
ATOM 807 OE1 GLU A 108 11.719 38.045 17.925 1.00 0.00 O
|
| 809 |
+
ATOM 808 OE2 GLU A 108 11.711 37.147 15.918 1.00 0.00 O
|
| 810 |
+
ATOM 809 N GLU A 109 12.911 34.846 22.182 1.00 0.00 N
|
| 811 |
+
ATOM 810 CA GLU A 109 13.622 34.996 23.448 1.00 0.00 C
|
| 812 |
+
ATOM 811 C GLU A 109 14.346 33.709 23.831 1.00 0.00 C
|
| 813 |
+
ATOM 812 CB GLU A 109 12.655 35.407 24.562 1.00 0.00 C
|
| 814 |
+
ATOM 813 O GLU A 109 15.515 33.740 24.220 1.00 0.00 O
|
| 815 |
+
ATOM 814 CG GLU A 109 13.331 35.659 25.902 1.00 0.00 C
|
| 816 |
+
ATOM 815 CD GLU A 109 12.358 36.056 27.001 1.00 0.00 C
|
| 817 |
+
ATOM 816 OE1 GLU A 109 11.151 36.220 26.712 1.00 0.00 O
|
| 818 |
+
ATOM 817 OE2 GLU A 109 12.807 36.205 28.159 1.00 0.00 O
|
| 819 |
+
ATOM 818 N LYS A 110 13.664 32.592 23.750 1.00 0.00 N
|
| 820 |
+
ATOM 819 CA LYS A 110 14.291 31.320 24.101 1.00 0.00 C
|
| 821 |
+
ATOM 820 C LYS A 110 15.454 31.005 23.166 1.00 0.00 C
|
| 822 |
+
ATOM 821 CB LYS A 110 13.264 30.188 24.061 1.00 0.00 C
|
| 823 |
+
ATOM 822 O LYS A 110 16.512 30.556 23.612 1.00 0.00 O
|
| 824 |
+
ATOM 823 CG LYS A 110 13.793 28.855 24.571 1.00 0.00 C
|
| 825 |
+
ATOM 824 CD LYS A 110 12.662 27.870 24.842 1.00 0.00 C
|
| 826 |
+
ATOM 825 CE LYS A 110 13.184 26.566 25.429 1.00 0.00 C
|
| 827 |
+
ATOM 826 NZ LYS A 110 12.071 25.642 25.801 1.00 0.00 N
|
| 828 |
+
ATOM 827 N LEU A 111 15.334 31.257 21.881 1.00 0.00 N
|
| 829 |
+
ATOM 828 CA LEU A 111 16.396 30.991 20.915 1.00 0.00 C
|
| 830 |
+
ATOM 829 C LEU A 111 17.608 31.877 21.183 1.00 0.00 C
|
| 831 |
+
ATOM 830 CB LEU A 111 15.891 31.217 19.487 1.00 0.00 C
|
| 832 |
+
ATOM 831 O LEU A 111 18.748 31.413 21.108 1.00 0.00 O
|
| 833 |
+
ATOM 832 CG LEU A 111 14.981 30.130 18.910 1.00 0.00 C
|
| 834 |
+
ATOM 833 CD1 LEU A 111 14.308 30.625 17.634 1.00 0.00 C
|
| 835 |
+
ATOM 834 CD2 LEU A 111 15.774 28.855 18.643 1.00 0.00 C
|
| 836 |
+
ATOM 835 N LYS A 112 17.403 33.135 21.497 1.00 0.00 N
|
| 837 |
+
ATOM 836 CA LYS A 112 18.501 34.034 21.837 1.00 0.00 C
|
| 838 |
+
ATOM 837 C LYS A 112 19.260 33.534 23.063 1.00 0.00 C
|
| 839 |
+
ATOM 838 CB LYS A 112 17.978 35.449 22.085 1.00 0.00 C
|
| 840 |
+
ATOM 839 O LYS A 112 20.493 33.543 23.082 1.00 0.00 O
|
| 841 |
+
ATOM 840 CG LYS A 112 17.596 36.200 20.818 1.00 0.00 C
|
| 842 |
+
ATOM 841 CD LYS A 112 17.019 37.573 21.133 1.00 0.00 C
|
| 843 |
+
ATOM 842 CE LYS A 112 16.513 38.270 19.877 1.00 0.00 C
|
| 844 |
+
ATOM 843 NZ LYS A 112 15.857 39.574 20.193 1.00 0.00 N
|
| 845 |
+
ATOM 844 N ASN A 113 18.507 33.079 24.028 1.00 0.00 N
|
| 846 |
+
ATOM 845 CA ASN A 113 19.111 32.565 25.252 1.00 0.00 C
|
| 847 |
+
ATOM 846 C ASN A 113 19.915 31.295 24.991 1.00 0.00 C
|
| 848 |
+
ATOM 847 CB ASN A 113 18.038 32.305 26.312 1.00 0.00 C
|
| 849 |
+
ATOM 848 O ASN A 113 20.850 30.984 25.731 1.00 0.00 O
|
| 850 |
+
ATOM 849 CG ASN A 113 17.454 33.584 26.877 1.00 0.00 C
|
| 851 |
+
ATOM 850 ND2 ASN A 113 16.262 33.488 27.454 1.00 0.00 N
|
| 852 |
+
ATOM 851 OD1 ASN A 113 18.069 34.652 26.797 1.00 0.00 O
|
| 853 |
+
ATOM 852 N LEU A 114 19.596 30.627 23.899 1.00 0.00 N
|
| 854 |
+
ATOM 853 CA LEU A 114 20.289 29.394 23.537 1.00 0.00 C
|
| 855 |
+
ATOM 854 C LEU A 114 21.466 29.683 22.612 1.00 0.00 C
|
| 856 |
+
ATOM 855 CB LEU A 114 19.324 28.414 22.864 1.00 0.00 C
|
| 857 |
+
ATOM 856 O LEU A 114 22.183 28.765 22.207 1.00 0.00 O
|
| 858 |
+
ATOM 857 CG LEU A 114 18.232 27.819 23.754 1.00 0.00 C
|
| 859 |
+
ATOM 858 CD1 LEU A 114 17.239 27.022 22.914 1.00 0.00 C
|
| 860 |
+
ATOM 859 CD2 LEU A 114 18.846 26.941 24.840 1.00 0.00 C
|
| 861 |
+
ATOM 860 N GLY A 115 21.620 30.993 22.235 1.00 0.00 N
|
| 862 |
+
ATOM 861 CA GLY A 115 22.781 31.387 21.454 1.00 0.00 C
|
| 863 |
+
ATOM 862 C GLY A 115 22.527 31.371 19.957 1.00 0.00 C
|
| 864 |
+
ATOM 863 O GLY A 115 23.466 31.443 19.162 1.00 0.00 O
|
| 865 |
+
ATOM 864 N ALA A 116 21.281 31.230 19.569 1.00 0.00 N
|
| 866 |
+
ATOM 865 CA ALA A 116 20.962 31.325 18.147 1.00 0.00 C
|
| 867 |
+
ATOM 866 C ALA A 116 21.123 32.756 17.643 1.00 0.00 C
|
| 868 |
+
ATOM 867 CB ALA A 116 19.543 30.828 17.886 1.00 0.00 C
|
| 869 |
+
ATOM 868 O ALA A 116 21.065 33.707 18.426 1.00 0.00 O
|
| 870 |
+
ATOM 869 N GLU A 117 21.332 32.874 16.386 1.00 0.00 N
|
| 871 |
+
ATOM 870 CA GLU A 117 21.387 34.175 15.726 1.00 0.00 C
|
| 872 |
+
ATOM 871 C GLU A 117 20.066 34.501 15.037 1.00 0.00 C
|
| 873 |
+
ATOM 872 CB GLU A 117 22.533 34.216 14.713 1.00 0.00 C
|
| 874 |
+
ATOM 873 O GLU A 117 19.734 33.910 14.006 1.00 0.00 O
|
| 875 |
+
ATOM 874 CG GLU A 117 22.735 35.579 14.067 1.00 0.00 C
|
| 876 |
+
ATOM 875 CD GLU A 117 23.851 35.595 13.035 1.00 0.00 C
|
| 877 |
+
ATOM 876 OE1 GLU A 117 24.608 34.601 12.944 1.00 0.00 O
|
| 878 |
+
ATOM 877 OE2 GLU A 117 23.972 36.609 12.313 1.00 0.00 O
|
| 879 |
+
ATOM 878 N ILE A 118 19.330 35.425 15.615 1.00 0.00 N
|
| 880 |
+
ATOM 879 CA ILE A 118 18.101 35.894 14.984 1.00 0.00 C
|
| 881 |
+
ATOM 880 C ILE A 118 18.441 36.792 13.797 1.00 0.00 C
|
| 882 |
+
ATOM 881 CB ILE A 118 17.202 36.649 15.989 1.00 0.00 C
|
| 883 |
+
ATOM 882 O ILE A 118 18.930 37.910 13.977 1.00 0.00 O
|
| 884 |
+
ATOM 883 CG1 ILE A 118 16.996 35.812 17.255 1.00 0.00 C
|
| 885 |
+
ATOM 884 CG2 ILE A 118 15.859 37.010 15.345 1.00 0.00 C
|
| 886 |
+
ATOM 885 CD1 ILE A 118 16.268 34.495 17.016 1.00 0.00 C
|
| 887 |
+
ATOM 886 N VAL A 119 18.085 36.394 12.526 1.00 0.00 N
|
| 888 |
+
ATOM 887 CA VAL A 119 18.614 37.063 11.342 1.00 0.00 C
|
| 889 |
+
ATOM 888 C VAL A 119 17.601 38.085 10.829 1.00 0.00 C
|
| 890 |
+
ATOM 889 CB VAL A 119 18.964 36.052 10.227 1.00 0.00 C
|
| 891 |
+
ATOM 890 O VAL A 119 17.911 38.883 9.941 1.00 0.00 O
|
| 892 |
+
ATOM 891 CG1 VAL A 119 20.105 35.137 10.666 1.00 0.00 C
|
| 893 |
+
ATOM 892 CG2 VAL A 119 17.732 35.232 9.846 1.00 0.00 C
|
| 894 |
+
ATOM 893 N GLN A 120 16.423 38.092 11.332 1.00 0.00 N
|
| 895 |
+
ATOM 894 CA GLN A 120 15.351 39.007 10.952 1.00 0.00 C
|
| 896 |
+
ATOM 895 C GLN A 120 14.301 39.111 12.054 1.00 0.00 C
|
| 897 |
+
ATOM 896 CB GLN A 120 14.698 38.557 9.645 1.00 0.00 C
|
| 898 |
+
ATOM 897 O GLN A 120 14.002 38.124 12.729 1.00 0.00 O
|
| 899 |
+
ATOM 898 CG GLN A 120 13.636 39.517 9.125 1.00 0.00 C
|
| 900 |
+
ATOM 899 CD GLN A 120 14.206 40.866 8.729 1.00 0.00 C
|
| 901 |
+
ATOM 900 NE2 GLN A 120 13.409 41.664 8.029 1.00 0.00 N
|
| 902 |
+
ATOM 901 OE1 GLN A 120 15.354 41.187 9.050 1.00 0.00 O
|
| 903 |
+
ATOM 902 N ASP A 121 13.806 40.341 12.258 1.00 0.00 N
|
| 904 |
+
ATOM 903 CA ASP A 121 12.677 40.522 13.165 1.00 0.00 C
|
| 905 |
+
ATOM 904 C ASP A 121 11.505 39.626 12.770 1.00 0.00 C
|
| 906 |
+
ATOM 905 CB ASP A 121 12.235 41.987 13.187 1.00 0.00 C
|
| 907 |
+
ATOM 906 O ASP A 121 11.205 39.475 11.585 1.00 0.00 O
|
| 908 |
+
ATOM 907 CG ASP A 121 13.220 42.893 13.903 1.00 0.00 C
|
| 909 |
+
ATOM 908 OD1 ASP A 121 14.128 42.382 14.594 1.00 0.00 O
|
| 910 |
+
ATOM 909 OD2 ASP A 121 13.087 44.130 13.777 1.00 0.00 O
|
| 911 |
+
ATOM 910 N GLY A 122 10.914 38.998 13.771 1.00 0.00 N
|
| 912 |
+
ATOM 911 CA GLY A 122 9.856 38.028 13.539 1.00 0.00 C
|
| 913 |
+
ATOM 912 C GLY A 122 8.686 38.597 12.758 1.00 0.00 C
|
| 914 |
+
ATOM 913 O GLY A 122 8.274 39.736 12.988 1.00 0.00 O
|
| 915 |
+
ATOM 914 N LEU A 123 8.197 37.941 11.793 1.00 0.00 N
|
| 916 |
+
ATOM 915 CA LEU A 123 7.010 38.303 11.027 1.00 0.00 C
|
| 917 |
+
ATOM 916 C LEU A 123 5.743 38.062 11.840 1.00 0.00 C
|
| 918 |
+
ATOM 917 CB LEU A 123 6.952 37.505 9.721 1.00 0.00 C
|
| 919 |
+
ATOM 918 O LEU A 123 5.540 36.967 12.371 1.00 0.00 O
|
| 920 |
+
ATOM 919 CG LEU A 123 5.718 37.727 8.845 1.00 0.00 C
|
| 921 |
+
ATOM 920 CD1 LEU A 123 5.699 39.155 8.308 1.00 0.00 C
|
| 922 |
+
ATOM 921 CD2 LEU A 123 5.686 36.720 7.701 1.00 0.00 C
|
| 923 |
+
ATOM 922 N ARG A 124 4.917 39.005 11.958 1.00 0.00 N
|
| 924 |
+
ATOM 923 CA ARG A 124 3.654 38.935 12.684 1.00 0.00 C
|
| 925 |
+
ATOM 924 C ARG A 124 2.478 39.260 11.768 1.00 0.00 C
|
| 926 |
+
ATOM 925 CB ARG A 124 3.667 39.890 13.879 1.00 0.00 C
|
| 927 |
+
ATOM 926 O ARG A 124 2.314 40.406 11.343 1.00 0.00 O
|
| 928 |
+
ATOM 927 CG ARG A 124 4.702 39.540 14.936 1.00 0.00 C
|
| 929 |
+
ATOM 928 CD ARG A 124 4.814 40.625 15.998 1.00 0.00 C
|
| 930 |
+
ATOM 929 NE ARG A 124 5.738 40.246 17.063 1.00 0.00 N
|
| 931 |
+
ATOM 930 NH1 ARG A 124 7.650 40.665 15.836 1.00 0.00 N
|
| 932 |
+
ATOM 931 NH2 ARG A 124 7.810 39.905 17.992 1.00 0.00 N
|
| 933 |
+
ATOM 932 CZ ARG A 124 7.064 40.273 16.961 1.00 0.00 C
|
| 934 |
+
ATOM 933 N ILE A 125 1.697 38.298 11.560 1.00 0.00 N
|
| 935 |
+
ATOM 934 CA ILE A 125 0.583 38.442 10.630 1.00 0.00 C
|
| 936 |
+
ATOM 935 C ILE A 125 -0.722 38.596 11.407 1.00 0.00 C
|
| 937 |
+
ATOM 936 CB ILE A 125 0.493 37.239 9.665 1.00 0.00 C
|
| 938 |
+
ATOM 937 O ILE A 125 -1.037 37.776 12.272 1.00 0.00 O
|
| 939 |
+
ATOM 938 CG1 ILE A 125 1.790 37.105 8.856 1.00 0.00 C
|
| 940 |
+
ATOM 939 CG2 ILE A 125 -0.718 37.379 8.737 1.00 0.00 C
|
| 941 |
+
ATOM 940 CD1 ILE A 125 1.904 35.799 8.083 1.00 0.00 C
|
| 942 |
+
ATOM 941 N ASP A 126 -1.453 39.651 11.097 1.00 0.00 N
|
| 943 |
+
ATOM 942 CA ASP A 126 -2.769 39.910 11.675 1.00 0.00 C
|
| 944 |
+
ATOM 943 C ASP A 126 -3.882 39.420 10.751 1.00 0.00 C
|
| 945 |
+
ATOM 944 CB ASP A 126 -2.944 41.403 11.963 1.00 0.00 C
|
| 946 |
+
ATOM 945 O ASP A 126 -4.025 39.911 9.630 1.00 0.00 O
|
| 947 |
+
ATOM 946 CG ASP A 126 -4.129 41.697 12.865 1.00 0.00 C
|
| 948 |
+
ATOM 947 OD1 ASP A 126 -4.770 40.745 13.360 1.00 0.00 O
|
| 949 |
+
ATOM 948 OD2 ASP A 126 -4.427 42.892 13.079 1.00 0.00 O
|
| 950 |
+
ATOM 949 N GLY A 127 -4.636 38.533 11.293 1.00 0.00 N
|
| 951 |
+
ATOM 950 CA GLY A 127 -5.782 38.040 10.545 1.00 0.00 C
|
| 952 |
+
ATOM 951 C GLY A 127 -5.409 37.021 9.486 1.00 0.00 C
|
| 953 |
+
ATOM 952 O GLY A 127 -4.563 36.155 9.721 1.00 0.00 O
|
| 954 |
+
ATOM 953 N ASP A 128 -6.060 37.106 8.294 1.00 0.00 N
|
| 955 |
+
ATOM 954 CA ASP A 128 -5.913 36.142 7.207 1.00 0.00 C
|
| 956 |
+
ATOM 955 C ASP A 128 -4.608 36.366 6.446 1.00 0.00 C
|
| 957 |
+
ATOM 956 CB ASP A 128 -7.104 36.226 6.249 1.00 0.00 C
|
| 958 |
+
ATOM 957 O ASP A 128 -4.423 37.409 5.816 1.00 0.00 O
|
| 959 |
+
ATOM 958 CG ASP A 128 -7.089 35.140 5.188 1.00 0.00 C
|
| 960 |
+
ATOM 959 OD1 ASP A 128 -6.076 34.420 5.067 1.00 0.00 O
|
| 961 |
+
ATOM 960 OD2 ASP A 128 -8.100 35.006 4.465 1.00 0.00 O
|
| 962 |
+
ATOM 961 N PRO A 129 -3.646 35.439 6.477 1.00 0.00 N
|
| 963 |
+
ATOM 962 CA PRO A 129 -2.351 35.629 5.820 1.00 0.00 C
|
| 964 |
+
ATOM 963 C PRO A 129 -2.470 35.735 4.301 1.00 0.00 C
|
| 965 |
+
ATOM 964 CB PRO A 129 -1.566 34.379 6.220 1.00 0.00 C
|
| 966 |
+
ATOM 965 O PRO A 129 -1.565 36.254 3.642 1.00 0.00 O
|
| 967 |
+
ATOM 966 CG PRO A 129 -2.610 33.360 6.548 1.00 0.00 C
|
| 968 |
+
ATOM 967 CD PRO A 129 -3.785 34.065 7.162 1.00 0.00 C
|
| 969 |
+
ATOM 968 N ARG A 130 -3.478 35.255 3.665 1.00 0.00 N
|
| 970 |
+
ATOM 969 CA ARG A 130 -3.669 35.392 2.225 1.00 0.00 C
|
| 971 |
+
ATOM 970 C ARG A 130 -3.756 36.860 1.821 1.00 0.00 C
|
| 972 |
+
ATOM 971 CB ARG A 130 -4.929 34.649 1.776 1.00 0.00 C
|
| 973 |
+
ATOM 972 O ARG A 130 -3.301 37.240 0.740 1.00 0.00 O
|
| 974 |
+
ATOM 973 CG ARG A 130 -4.838 33.138 1.920 1.00 0.00 C
|
| 975 |
+
ATOM 974 CD ARG A 130 -6.202 32.477 1.789 1.00 0.00 C
|
| 976 |
+
ATOM 975 NE ARG A 130 -6.135 31.043 2.062 1.00 0.00 N
|
| 977 |
+
ATOM 976 NH1 ARG A 130 -5.862 31.281 4.344 1.00 0.00 N
|
| 978 |
+
ATOM 977 NH2 ARG A 130 -5.927 29.192 3.404 1.00 0.00 N
|
| 979 |
+
ATOM 978 CZ ARG A 130 -5.974 30.509 3.270 1.00 0.00 C
|
| 980 |
+
ATOM 979 N ALA A 131 -4.323 37.596 2.703 1.00 0.00 N
|
| 981 |
+
ATOM 980 CA ALA A 131 -4.426 39.033 2.470 1.00 0.00 C
|
| 982 |
+
ATOM 981 C ALA A 131 -3.082 39.723 2.689 1.00 0.00 C
|
| 983 |
+
ATOM 982 CB ALA A 131 -5.489 39.645 3.379 1.00 0.00 C
|
| 984 |
+
ATOM 983 O ALA A 131 -2.918 40.899 2.356 1.00 0.00 O
|
| 985 |
+
ATOM 984 N ALA A 132 -2.164 39.117 3.329 1.00 0.00 N
|
| 986 |
+
ATOM 985 CA ALA A 132 -0.860 39.686 3.656 1.00 0.00 C
|
| 987 |
+
ATOM 986 C ALA A 132 0.253 38.993 2.874 1.00 0.00 C
|
| 988 |
+
ATOM 987 CB ALA A 132 -0.595 39.584 5.156 1.00 0.00 C
|
| 989 |
+
ATOM 988 O ALA A 132 1.403 38.958 3.318 1.00 0.00 O
|
| 990 |
+
ATOM 989 N ARG A 133 -0.107 38.381 1.725 1.00 0.00 N
|
| 991 |
+
ATOM 990 CA ARG A 133 0.850 37.583 0.965 1.00 0.00 C
|
| 992 |
+
ATOM 991 C ARG A 133 2.089 38.401 0.618 1.00 0.00 C
|
| 993 |
+
ATOM 992 CB ARG A 133 0.205 37.040 -0.310 1.00 0.00 C
|
| 994 |
+
ATOM 993 O ARG A 133 3.216 37.916 0.749 1.00 0.00 O
|
| 995 |
+
ATOM 994 CG ARG A 133 1.102 36.104 -1.105 1.00 0.00 C
|
| 996 |
+
ATOM 995 CD ARG A 133 0.407 35.579 -2.352 1.00 0.00 C
|
| 997 |
+
ATOM 996 NE ARG A 133 1.243 34.623 -3.074 1.00 0.00 N
|
| 998 |
+
ATOM 997 NH1 ARG A 133 2.414 36.226 -4.256 1.00 0.00 N
|
| 999 |
+
ATOM 998 NH2 ARG A 133 2.880 34.001 -4.560 1.00 0.00 N
|
| 1000 |
+
ATOM 999 CZ ARG A 133 2.177 34.952 -3.962 1.00 0.00 C
|
| 1001 |
+
ATOM 1000 N ASP A 134 1.966 39.638 0.182 1.00 0.00 N
|
| 1002 |
+
ATOM 1001 CA ASP A 134 3.104 40.461 -0.213 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 C ASP A 134 4.038 40.711 0.969 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 CB ASP A 134 2.627 41.792 -0.798 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 O ASP A 134 5.260 40.740 0.807 1.00 0.00 O
|
| 1006 |
+
ATOM 1005 CG ASP A 134 2.023 41.648 -2.184 1.00 0.00 C
|
| 1007 |
+
ATOM 1006 OD1 ASP A 134 2.182 40.578 -2.810 1.00 0.00 O
|
| 1008 |
+
ATOM 1007 OD2 ASP A 134 1.386 42.615 -2.655 1.00 0.00 O
|
| 1009 |
+
ATOM 1008 N ASP A 135 3.481 40.849 2.176 1.00 0.00 N
|
| 1010 |
+
ATOM 1009 CA ASP A 135 4.290 41.010 3.380 1.00 0.00 C
|
| 1011 |
+
ATOM 1010 C ASP A 135 5.080 39.740 3.686 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 CB ASP A 135 3.406 41.381 4.574 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 O ASP A 135 6.245 39.807 4.082 1.00 0.00 O
|
| 1014 |
+
ATOM 1013 CG ASP A 135 2.784 42.759 4.445 1.00 0.00 C
|
| 1015 |
+
ATOM 1014 OD1 ASP A 135 3.323 43.605 3.698 1.00 0.00 O
|
| 1016 |
+
ATOM 1015 OD2 ASP A 135 1.745 43.003 5.097 1.00 0.00 O
|
| 1017 |
+
ATOM 1016 N ILE A 136 4.445 38.601 3.492 1.00 0.00 N
|
| 1018 |
+
ATOM 1017 CA ILE A 136 5.098 37.321 3.741 1.00 0.00 C
|
| 1019 |
+
ATOM 1018 C ILE A 136 6.253 37.130 2.760 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 CB ILE A 136 4.101 36.146 3.628 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 O ILE A 136 7.364 36.776 3.162 1.00 0.00 O
|
| 1022 |
+
ATOM 1021 CG1 ILE A 136 2.971 36.306 4.652 1.00 0.00 C
|
| 1023 |
+
ATOM 1022 CG2 ILE A 136 4.821 34.807 3.812 1.00 0.00 C
|
| 1024 |
+
ATOM 1023 CD1 ILE A 136 1.782 35.385 4.409 1.00 0.00 C
|
| 1025 |
+
ATOM 1024 N VAL A 137 6.034 37.419 1.510 1.00 0.00 N
|
| 1026 |
+
ATOM 1025 CA VAL A 137 7.047 37.302 0.465 1.00 0.00 C
|
| 1027 |
+
ATOM 1026 C VAL A 137 8.193 38.271 0.745 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 CB VAL A 137 6.451 37.573 -0.935 1.00 0.00 C
|
| 1029 |
+
ATOM 1028 O VAL A 137 9.365 37.897 0.661 1.00 0.00 O
|
| 1030 |
+
ATOM 1029 CG1 VAL A 137 7.561 37.743 -1.971 1.00 0.00 C
|
| 1031 |
+
ATOM 1030 CG2 VAL A 137 5.506 36.443 -1.340 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 N GLY A 138 7.847 39.537 1.042 1.00 0.00 N
|
| 1033 |
+
ATOM 1032 CA GLY A 138 8.862 40.522 1.381 1.00 0.00 C
|
| 1034 |
+
ATOM 1033 C GLY A 138 9.728 40.106 2.555 1.00 0.00 C
|
| 1035 |
+
ATOM 1034 O GLY A 138 10.949 40.273 2.523 1.00 0.00 O
|
| 1036 |
+
ATOM 1035 N TRP A 139 9.089 39.590 3.583 1.00 0.00 N
|
| 1037 |
+
ATOM 1036 CA TRP A 139 9.824 39.127 4.755 1.00 0.00 C
|
| 1038 |
+
ATOM 1037 C TRP A 139 10.770 37.987 4.390 1.00 0.00 C
|
| 1039 |
+
ATOM 1038 CB TRP A 139 8.857 38.674 5.852 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 O TRP A 139 11.910 37.945 4.856 1.00 0.00 O
|
| 1041 |
+
ATOM 1040 CG TRP A 139 9.529 38.282 7.133 1.00 0.00 C
|
| 1042 |
+
ATOM 1041 CD1 TRP A 139 9.969 39.117 8.123 1.00 0.00 C
|
| 1043 |
+
ATOM 1042 CD2 TRP A 139 9.844 36.953 7.561 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 CE2 TRP A 139 10.473 37.057 8.822 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CE3 TRP A 139 9.652 35.683 7.001 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 NE1 TRP A 139 10.538 38.387 9.141 1.00 0.00 N
|
| 1047 |
+
ATOM 1046 CH2 TRP A 139 10.713 34.707 8.961 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 CZ2 TRP A 139 10.913 35.937 9.531 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CZ3 TRP A 139 10.091 34.569 7.710 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 N ALA A 140 10.314 37.002 3.562 1.00 0.00 N
|
| 1051 |
+
ATOM 1050 CA ALA A 140 11.173 35.908 3.114 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 C ALA A 140 12.405 36.440 2.387 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 CB ALA A 140 10.394 34.957 2.208 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 O ALA A 140 13.515 35.945 2.591 1.00 0.00 O
|
| 1055 |
+
ATOM 1054 N HIS A 141 12.224 37.516 1.631 1.00 0.00 N
|
| 1056 |
+
ATOM 1055 CA HIS A 141 13.346 38.134 0.934 1.00 0.00 C
|
| 1057 |
+
ATOM 1056 C HIS A 141 14.309 38.795 1.916 1.00 0.00 C
|
| 1058 |
+
ATOM 1057 CB HIS A 141 12.845 39.161 -0.082 1.00 0.00 C
|
| 1059 |
+
ATOM 1058 O HIS A 141 15.527 38.705 1.753 1.00 0.00 O
|
| 1060 |
+
ATOM 1059 CG HIS A 141 12.182 38.551 -1.276 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 CD2 HIS A 141 11.918 37.259 -1.582 1.00 0.00 C
|
| 1062 |
+
ATOM 1061 ND1 HIS A 141 11.710 39.302 -2.330 1.00 0.00 N
|
| 1063 |
+
ATOM 1062 CE1 HIS A 141 11.180 38.496 -3.235 1.00 0.00 C
|
| 1064 |
+
ATOM 1063 NE2 HIS A 141 11.294 37.251 -2.805 1.00 0.00 N
|
| 1065 |
+
ATOM 1064 N ASP A 142 13.783 39.401 2.902 1.00 0.00 N
|
| 1066 |
+
ATOM 1065 CA ASP A 142 14.626 40.031 3.914 1.00 0.00 C
|
| 1067 |
+
ATOM 1066 C ASP A 142 15.442 38.988 4.675 1.00 0.00 C
|
| 1068 |
+
ATOM 1067 CB ASP A 142 13.776 40.847 4.889 1.00 0.00 C
|
| 1069 |
+
ATOM 1068 O ASP A 142 16.627 39.196 4.945 1.00 0.00 O
|
| 1070 |
+
ATOM 1069 CG ASP A 142 13.180 42.092 4.257 1.00 0.00 C
|
| 1071 |
+
ATOM 1070 OD1 ASP A 142 13.669 42.530 3.193 1.00 0.00 O
|
| 1072 |
+
ATOM 1071 OD2 ASP A 142 12.214 42.643 4.829 1.00 0.00 O
|
| 1073 |
+
ATOM 1072 N VAL A 143 14.818 37.901 5.005 1.00 0.00 N
|
| 1074 |
+
ATOM 1073 CA VAL A 143 15.508 36.821 5.701 1.00 0.00 C
|
| 1075 |
+
ATOM 1074 C VAL A 143 16.666 36.311 4.846 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 CB VAL A 143 14.547 35.660 6.043 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 O VAL A 143 17.788 36.158 5.336 1.00 0.00 O
|
| 1078 |
+
ATOM 1077 CG1 VAL A 143 15.328 34.429 6.500 1.00 0.00 C
|
| 1079 |
+
ATOM 1078 CG2 VAL A 143 13.549 36.093 7.115 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 N ARG A 144 16.431 36.119 3.601 1.00 0.00 N
|
| 1081 |
+
ATOM 1080 CA ARG A 144 17.480 35.657 2.699 1.00 0.00 C
|
| 1082 |
+
ATOM 1081 C ARG A 144 18.608 36.678 2.601 1.00 0.00 C
|
| 1083 |
+
ATOM 1082 CB ARG A 144 16.907 35.373 1.309 1.00 0.00 C
|
| 1084 |
+
ATOM 1083 O ARG A 144 19.784 36.310 2.569 1.00 0.00 O
|
| 1085 |
+
ATOM 1084 CG ARG A 144 17.716 34.370 0.501 1.00 0.00 C
|
| 1086 |
+
ATOM 1085 CD ARG A 144 17.059 34.063 -0.837 1.00 0.00 C
|
| 1087 |
+
ATOM 1086 NE ARG A 144 16.762 35.282 -1.584 1.00 0.00 N
|
| 1088 |
+
ATOM 1087 NH1 ARG A 144 17.359 34.416 -3.640 1.00 0.00 N
|
| 1089 |
+
ATOM 1088 NH2 ARG A 144 16.610 36.575 -3.476 1.00 0.00 N
|
| 1090 |
+
ATOM 1089 CZ ARG A 144 16.912 35.421 -2.899 1.00 0.00 C
|
| 1091 |
+
ATOM 1090 N GLY A 145 18.248 37.899 2.559 1.00 0.00 N
|
| 1092 |
+
ATOM 1091 CA GLY A 145 19.229 38.965 2.439 1.00 0.00 C
|
| 1093 |
+
ATOM 1092 C GLY A 145 20.123 39.093 3.658 1.00 0.00 C
|
| 1094 |
+
ATOM 1093 O GLY A 145 21.247 39.592 3.562 1.00 0.00 O
|
| 1095 |
+
ATOM 1094 N ALA A 146 19.612 38.583 4.786 1.00 0.00 N
|
| 1096 |
+
ATOM 1095 CA ALA A 146 20.337 38.722 6.046 1.00 0.00 C
|
| 1097 |
+
ATOM 1096 C ALA A 146 21.381 37.620 6.203 1.00 0.00 C
|
| 1098 |
+
ATOM 1097 CB ALA A 146 19.366 38.703 7.224 1.00 0.00 C
|
| 1099 |
+
ATOM 1098 O ALA A 146 22.163 37.627 7.158 1.00 0.00 O
|
| 1100 |
+
ATOM 1099 N ILE A 147 21.357 36.730 5.268 1.00 0.00 N
|
| 1101 |
+
ATOM 1100 CA ILE A 147 22.281 35.610 5.407 1.00 0.00 C
|
| 1102 |
+
ATOM 1101 C ILE A 147 23.364 35.700 4.334 1.00 0.00 C
|
| 1103 |
+
ATOM 1102 CB ILE A 147 21.545 34.255 5.314 1.00 0.00 C
|
| 1104 |
+
ATOM 1103 O ILE A 147 24.541 35.452 4.609 1.00 0.00 O
|
| 1105 |
+
ATOM 1104 CG1 ILE A 147 20.502 34.136 6.432 1.00 0.00 C
|
| 1106 |
+
ATOM 1105 CG2 ILE A 147 22.543 33.094 5.370 1.00 0.00 C
|
| 1107 |
+
ATOM 1106 CD1 ILE A 147 19.519 32.990 6.241 1.00 0.00 C
|
| 1108 |
+
ATOM 1107 OXT ILE A 147 22.510 36.019 3.557 1.00 0.00 O
|
| 1109 |
+
TER 1108 ILE A 147
|
| 1110 |
+
END
|
1azl/1azl_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1czc/1czc_ligand.mol2
ADDED
|
@@ -0,0 +1,45 @@
|
|
|
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|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1czc_ligand
|
| 7 |
+
15 14 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 24.7030 10.1530 -10.8530 C.2 1 GUA 0.0349
|
| 14 |
+
2 C2 23.2970 9.9960 -11.3500 C.3 1 GUA 0.0017
|
| 15 |
+
3 C3 22.9610 10.8420 -12.5170 C.3 1 GUA -0.0298
|
| 16 |
+
4 C4 23.6990 10.2330 -13.7050 C.3 1 GUA 0.0017
|
| 17 |
+
5 C5 24.3590 11.2860 -14.5330 C.2 1 GUA 0.0349
|
| 18 |
+
6 O1 25.5060 10.9490 -11.4040 O.co2 1 GUA -0.5690
|
| 19 |
+
7 O2 25.0040 9.4500 -9.8840 O.co2 1 GUA -0.5690
|
| 20 |
+
8 O3 23.8520 12.4080 -14.5190 O.co2 1 GUA -0.5690
|
| 21 |
+
9 O4 25.3790 11.0160 -15.2060 O.co2 1 GUA -0.5690
|
| 22 |
+
10 H1 22.6115 10.2545 -10.5295 H 1 GUA 0.0431
|
| 23 |
+
11 H2 23.1484 8.9438 -11.6342 H 1 GUA 0.0431
|
| 24 |
+
12 H3 23.2960 11.8761 -12.3484 H 1 GUA 0.0300
|
| 25 |
+
13 H4 21.8757 10.8327 -12.6959 H 1 GUA 0.0300
|
| 26 |
+
14 H5 22.9795 9.6843 -14.3305 H 1 GUA 0.0431
|
| 27 |
+
15 H6 24.4657 9.5378 -13.3322 H 1 GUA 0.0431
|
| 28 |
+
@<TRIPOS>BOND
|
| 29 |
+
1 1 2 1
|
| 30 |
+
2 1 6 ar
|
| 31 |
+
3 1 7 ar
|
| 32 |
+
4 2 3 1
|
| 33 |
+
5 3 4 1
|
| 34 |
+
6 4 5 1
|
| 35 |
+
7 5 8 ar
|
| 36 |
+
8 5 9 ar
|
| 37 |
+
9 2 10 1
|
| 38 |
+
10 2 11 1
|
| 39 |
+
11 3 12 1
|
| 40 |
+
12 3 13 1
|
| 41 |
+
13 4 14 1
|
| 42 |
+
14 4 15 1
|
| 43 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 44 |
+
1 GUA 1
|
| 45 |
+
|
1czc/1czc_ligand.sdf
ADDED
|
@@ -0,0 +1,39 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1czc_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
17 16 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
24.7030 10.1530 -10.8530 C 0 0 0 0 0
|
| 6 |
+
23.2970 9.9960 -11.3500 C 0 0 0 0 0
|
| 7 |
+
22.9610 10.8420 -12.5170 C 0 0 0 0 0
|
| 8 |
+
23.6990 10.2330 -13.7050 C 0 0 0 0 0
|
| 9 |
+
24.3590 11.2860 -14.5330 C 0 0 0 0 0
|
| 10 |
+
25.5060 10.9490 -11.4040 O 0 0 0 0 0
|
| 11 |
+
25.0040 9.4500 -9.8840 O 0 0 0 0 0
|
| 12 |
+
23.8520 12.4080 -14.5190 O 0 0 0 0 0
|
| 13 |
+
25.3790 11.0160 -15.2060 O 0 0 0 0 0
|
| 14 |
+
22.6357 10.2962 -10.5372 H 0 0 0 0 0
|
| 15 |
+
23.1837 8.9586 -11.6646 H 0 0 0 0 0
|
| 16 |
+
23.2620 11.8768 -12.3539 H 0 0 0 0 0
|
| 17 |
+
21.8852 10.8654 -12.6907 H 0 0 0 0 0
|
| 18 |
+
22.9770 9.7045 -14.3276 H 0 0 0 0 0
|
| 19 |
+
24.4666 9.5577 -13.3270 H 0 0 0 0 0
|
| 20 |
+
25.0662 11.3916 -12.1336 H 0 0 0 0 0
|
| 21 |
+
25.6099 10.0929 -15.0787 H 0 0 0 0 0
|
| 22 |
+
1 2 1 0 0 0
|
| 23 |
+
1 6 1 0 0 0
|
| 24 |
+
1 7 2 0 0 0
|
| 25 |
+
2 3 1 0 0 0
|
| 26 |
+
3 4 1 0 0 0
|
| 27 |
+
4 5 1 0 0 0
|
| 28 |
+
5 8 2 0 0 0
|
| 29 |
+
5 9 1 0 0 0
|
| 30 |
+
2 10 1 0 0 0
|
| 31 |
+
2 11 1 0 0 0
|
| 32 |
+
3 12 1 0 0 0
|
| 33 |
+
3 13 1 0 0 0
|
| 34 |
+
4 14 1 0 0 0
|
| 35 |
+
4 15 1 0 0 0
|
| 36 |
+
6 16 1 0 0 0
|
| 37 |
+
9 17 1 0 0 0
|
| 38 |
+
M END
|
| 39 |
+
$$$$
|
1czc/1czc_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1czc/1czc_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1eei/1eei_ligand.mol2
ADDED
|
@@ -0,0 +1,89 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
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|
|
|
|
|
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|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1eei_ligand
|
| 7 |
+
36 37 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 30.7160 12.9270 23.7880 C.3 1 GAA 0.2096
|
| 14 |
+
2 C2 29.7840 12.4910 22.6700 C.3 1 GAA 0.1385
|
| 15 |
+
3 C3 28.6690 13.5590 22.4870 C.3 1 GAA 0.1145
|
| 16 |
+
4 C4 27.9330 13.7030 23.8070 C.3 1 GAA 0.1119
|
| 17 |
+
5 C5 28.9400 14.1120 24.8350 C.3 1 GAA 0.1134
|
| 18 |
+
6 C6 28.2100 14.1280 26.1070 C.3 1 GAA 0.0730
|
| 19 |
+
7 C7 32.3190 14.7310 24.1690 C.ar 1 GAA 0.1022
|
| 20 |
+
8 C8 31.9220 15.5590 25.1870 C.ar 1 GAA 0.0095
|
| 21 |
+
9 C9 32.9050 16.1220 26.0110 C.ar 1 GAA 0.1910
|
| 22 |
+
10 C10 34.2730 15.8170 25.7550 C.ar 1 GAA -0.0300
|
| 23 |
+
11 C11 34.6330 14.9660 24.6960 C.ar 1 GAA -0.0624
|
| 24 |
+
12 C12 33.6370 14.4090 23.8810 C.ar 1 GAA -0.0276
|
| 25 |
+
13 N1 32.5140 17.0010 27.1130 N.2 1 GAA 0.3122
|
| 26 |
+
14 O1 31.2920 14.1690 23.3400 O.3 1 GAA -0.2838
|
| 27 |
+
15 O2 30.5540 12.4130 21.5440 O.3 1 GAA -0.3837
|
| 28 |
+
16 O3 27.7490 13.3320 21.4380 O.3 1 GAA -0.3864
|
| 29 |
+
17 O4 27.2950 12.4870 24.1700 O.3 1 GAA -0.3865
|
| 30 |
+
18 O5 30.0060 13.1460 25.0030 O.3 1 GAA -0.3369
|
| 31 |
+
19 O6 29.1170 14.7840 26.9310 O.3 1 GAA -0.3924
|
| 32 |
+
20 O7 33.3610 17.5100 27.8780 O.2 1 GAA 0.1781
|
| 33 |
+
21 O8 31.3020 17.2610 27.3350 O.2 1 GAA 0.1781
|
| 34 |
+
22 H1 31.4981 12.1707 23.9504 H 1 GAA 0.0993
|
| 35 |
+
23 H2 29.3330 11.5138 22.8974 H 1 GAA 0.0675
|
| 36 |
+
24 H3 29.1699 14.5130 22.2655 H 1 GAA 0.0648
|
| 37 |
+
25 H4 27.1673 14.4873 23.7144 H 1 GAA 0.0647
|
| 38 |
+
26 H5 29.3569 15.1000 24.5900 H 1 GAA 0.0647
|
| 39 |
+
27 H6 28.0033 13.1090 26.4660 H 1 GAA 0.0584
|
| 40 |
+
28 H7 27.2656 14.6857 26.0228 H 1 GAA 0.0584
|
| 41 |
+
29 H8 30.8720 15.7730 25.3504 H 1 GAA 0.0614
|
| 42 |
+
30 H9 35.0446 16.2460 26.3839 H 1 GAA 0.0598
|
| 43 |
+
31 H10 35.6769 14.7410 24.5099 H 1 GAA 0.0604
|
| 44 |
+
32 H11 33.8878 13.7513 23.0566 H 1 GAA 0.0586
|
| 45 |
+
33 H12 30.9336 13.2646 21.3617 H 1 GAA 0.2101
|
| 46 |
+
34 H13 28.2155 13.2968 20.6112 H 1 GAA 0.2100
|
| 47 |
+
35 H14 26.6696 12.2456 23.4969 H 1 GAA 0.2100
|
| 48 |
+
36 H15 29.9269 14.2887 26.9661 H 1 GAA 0.2095
|
| 49 |
+
@<TRIPOS>BOND
|
| 50 |
+
1 18 5 1
|
| 51 |
+
2 1 18 1
|
| 52 |
+
3 5 4 1
|
| 53 |
+
4 3 4 1
|
| 54 |
+
5 2 3 1
|
| 55 |
+
6 1 2 1
|
| 56 |
+
7 4 17 1
|
| 57 |
+
8 3 16 1
|
| 58 |
+
9 2 15 1
|
| 59 |
+
10 14 1 1
|
| 60 |
+
11 5 6 1
|
| 61 |
+
12 6 19 1
|
| 62 |
+
13 7 8 ar
|
| 63 |
+
14 7 12 ar
|
| 64 |
+
15 14 7 1
|
| 65 |
+
16 8 9 ar
|
| 66 |
+
17 9 10 ar
|
| 67 |
+
18 9 13 1
|
| 68 |
+
19 10 11 ar
|
| 69 |
+
20 11 12 ar
|
| 70 |
+
21 13 20 2
|
| 71 |
+
22 13 21 2
|
| 72 |
+
23 1 22 1
|
| 73 |
+
24 2 23 1
|
| 74 |
+
25 3 24 1
|
| 75 |
+
26 4 25 1
|
| 76 |
+
27 5 26 1
|
| 77 |
+
28 6 27 1
|
| 78 |
+
29 6 28 1
|
| 79 |
+
30 8 29 1
|
| 80 |
+
31 10 30 1
|
| 81 |
+
32 11 31 1
|
| 82 |
+
33 12 32 1
|
| 83 |
+
34 15 33 1
|
| 84 |
+
35 16 34 1
|
| 85 |
+
36 17 35 1
|
| 86 |
+
37 19 36 1
|
| 87 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 88 |
+
1 GAA 1
|
| 89 |
+
|
1eei/1eei_ligand.sdf
ADDED
|
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1eei_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
36 37 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
30.7160 12.9270 23.7880 C 0 0 0 0 0
|
| 6 |
+
29.7840 12.4910 22.6700 C 0 0 0 0 0
|
| 7 |
+
28.6690 13.5590 22.4870 C 0 0 0 0 0
|
| 8 |
+
27.9330 13.7030 23.8070 C 0 0 0 0 0
|
| 9 |
+
28.9400 14.1120 24.8350 C 0 0 0 0 0
|
| 10 |
+
28.2100 14.1280 26.1070 C 0 0 0 0 0
|
| 11 |
+
32.3190 14.7310 24.1690 C 0 0 0 0 0
|
| 12 |
+
31.9220 15.5590 25.1870 C 0 0 0 0 0
|
| 13 |
+
32.9050 16.1220 26.0110 C 0 0 0 0 0
|
| 14 |
+
34.2730 15.8170 25.7550 C 0 0 0 0 0
|
| 15 |
+
34.6330 14.9660 24.6960 C 0 0 0 0 0
|
| 16 |
+
33.6370 14.4090 23.8810 C 0 0 0 0 0
|
| 17 |
+
32.5140 17.0010 27.1130 N 0 0 0 0 0
|
| 18 |
+
31.2920 14.1690 23.3400 O 0 0 0 0 0
|
| 19 |
+
30.5540 12.4130 21.5440 O 0 0 0 0 0
|
| 20 |
+
27.7490 13.3320 21.4380 O 0 0 0 0 0
|
| 21 |
+
27.2950 12.4870 24.1700 O 0 0 0 0 0
|
| 22 |
+
30.0060 13.1460 25.0030 O 0 0 0 0 0
|
| 23 |
+
29.1170 14.7840 26.9310 O 0 0 0 0 0
|
| 24 |
+
33.3610 17.5100 27.8780 O 0 0 0 0 0
|
| 25 |
+
31.3020 17.2610 27.3350 O 0 0 0 0 0
|
| 26 |
+
31.4642 12.1610 23.9915 H 0 0 0 0 0
|
| 27 |
+
29.3049 11.5358 22.8846 H 0 0 0 0 0
|
| 28 |
+
29.1784 14.4753 22.1886 H 0 0 0 0 0
|
| 29 |
+
27.1473 14.4541 23.7258 H 0 0 0 0 0
|
| 30 |
+
29.3838 15.0606 24.5328 H 0 0 0 0 0
|
| 31 |
+
27.9291 13.1373 26.4644 H 0 0 0 0 0
|
| 32 |
+
27.2371 14.6161 26.0487 H 0 0 0 0 0
|
| 33 |
+
30.8662 15.7742 25.3514 H 0 0 0 0 0
|
| 34 |
+
35.0489 16.2484 26.3874 H 0 0 0 0 0
|
| 35 |
+
35.6827 14.7397 24.5088 H 0 0 0 0 0
|
| 36 |
+
33.8892 13.7477 23.0521 H 0 0 0 0 0
|
| 37 |
+
30.0085 12.1393 20.8030 H 0 0 0 0 0
|
| 38 |
+
27.1087 14.0469 21.4152 H 0 0 0 0 0
|
| 39 |
+
26.8378 12.6040 25.0060 H 0 0 0 0 0
|
| 40 |
+
28.7485 14.8598 27.8142 H 0 0 0 0 0
|
| 41 |
+
18 5 1 0 0 0
|
| 42 |
+
1 18 1 0 0 0
|
| 43 |
+
5 4 1 0 0 0
|
| 44 |
+
3 4 1 0 0 0
|
| 45 |
+
2 3 1 0 0 0
|
| 46 |
+
1 2 1 0 0 0
|
| 47 |
+
4 17 1 0 0 0
|
| 48 |
+
3 16 1 0 0 0
|
| 49 |
+
2 15 1 0 0 0
|
| 50 |
+
14 1 1 0 0 0
|
| 51 |
+
5 6 1 0 0 0
|
| 52 |
+
6 19 1 0 0 0
|
| 53 |
+
7 8 4 0 0 0
|
| 54 |
+
7 12 4 0 0 0
|
| 55 |
+
14 7 1 0 0 0
|
| 56 |
+
8 9 4 0 0 0
|
| 57 |
+
9 10 4 0 0 0
|
| 58 |
+
9 13 1 0 0 0
|
| 59 |
+
10 11 4 0 0 0
|
| 60 |
+
11 12 4 0 0 0
|
| 61 |
+
13 20 2 0 0 0
|
| 62 |
+
13 21 2 0 0 0
|
| 63 |
+
1 22 1 0 0 0
|
| 64 |
+
2 23 1 0 0 0
|
| 65 |
+
3 24 1 0 0 0
|
| 66 |
+
4 25 1 0 0 0
|
| 67 |
+
5 26 1 0 0 0
|
| 68 |
+
6 27 1 0 0 0
|
| 69 |
+
6 28 1 0 0 0
|
| 70 |
+
8 29 1 0 0 0
|
| 71 |
+
10 30 1 0 0 0
|
| 72 |
+
11 31 1 0 0 0
|
| 73 |
+
12 32 1 0 0 0
|
| 74 |
+
15 33 1 0 0 0
|
| 75 |
+
16 34 1 0 0 0
|
| 76 |
+
17 35 1 0 0 0
|
| 77 |
+
19 36 1 0 0 0
|
| 78 |
+
M END
|
| 79 |
+
$$$$
|
1eei/1eei_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1eei/1eei_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1imx/1imx_ligand.mol2
ADDED
|
@@ -0,0 +1,289 @@
|
|
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|
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|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1imx_ligand
|
| 7 |
+
135 138 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 18.4000 21.1850 25.7540 C.3 1 CPQ -0.0448
|
| 14 |
+
2 C2 18.1220 20.0480 26.8330 C.3 1 CPQ -0.0259
|
| 15 |
+
3 C3 18.9370 21.6810 28.8800 C.3 1 CPQ -0.0227
|
| 16 |
+
4 C4 19.7810 21.8160 30.0490 C.3 1 CPQ 0.0614
|
| 17 |
+
5 C5 19.5180 20.6820 31.1570 C.3 1 CPQ 0.0001
|
| 18 |
+
6 C6 19.6990 19.2170 30.4710 C.3 1 CPQ -0.0299
|
| 19 |
+
7 C7 19.5250 18.1760 31.5930 C.3 1 CPQ -0.0491
|
| 20 |
+
8 C8 20.0400 18.8810 32.8230 C.3 1 CPQ -0.0491
|
| 21 |
+
9 C9 20.4730 20.4200 32.3270 C.3 1 CPQ -0.0303
|
| 22 |
+
10 C10 17.8670 20.9750 31.6680 C.3 1 CPQ -0.0567
|
| 23 |
+
11 C11 16.4900 20.2510 27.4180 C.3 1 CPQ -0.0590
|
| 24 |
+
12 C12 19.7780 21.0740 25.2000 C.3 1 CPQ -0.0263
|
| 25 |
+
13 C13 20.0280 19.6670 24.5400 C.3 1 CPQ 0.0555
|
| 26 |
+
14 C14 19.7900 18.5260 25.5800 C.3 1 CPQ -0.0235
|
| 27 |
+
15 C15 18.3780 18.5890 26.1590 C.3 1 CPQ -0.0330
|
| 28 |
+
16 C16 18.1130 17.4510 27.2150 C.3 1 CPQ -0.0494
|
| 29 |
+
17 C17 18.9690 17.6070 28.4690 C.3 1 CPQ -0.0494
|
| 30 |
+
18 C18 18.8030 19.0610 29.1930 C.3 1 CPQ -0.0342
|
| 31 |
+
19 C19 19.1110 20.2110 28.1770 C.3 1 CPQ -0.0299
|
| 32 |
+
20 C20 20.3660 21.3290 33.5210 C.3 1 CPQ -0.0384
|
| 33 |
+
21 C21 20.7120 22.9530 33.1410 C.3 1 CPQ -0.0620
|
| 34 |
+
22 C22 21.4680 20.8120 34.6390 C.3 1 CPQ -0.0332
|
| 35 |
+
23 C23 21.5780 21.5170 35.9920 C.3 1 CPQ 0.0377
|
| 36 |
+
24 O2 21.3840 19.5540 24.0090 O.3 1 CPQ -0.3918
|
| 37 |
+
25 O4 21.1980 21.6850 29.5350 O.3 1 CPQ -0.3912
|
| 38 |
+
26 C57 22.2590 22.9080 36.2390 C.2 1 CPQ 0.1784
|
| 39 |
+
27 N59 22.4090 23.5970 37.3940 N.am 1 CPQ -0.2731
|
| 40 |
+
28 C74 23.1410 24.9730 37.2510 C.3 1 CPQ 0.0357
|
| 41 |
+
29 C75 22.9550 26.1210 38.4470 C.3 1 CPQ -0.0123
|
| 42 |
+
30 C76 23.7660 27.4170 38.0110 C.3 1 CPQ 0.0328
|
| 43 |
+
31 N77 24.2290 27.9780 39.3140 N.am 1 CPQ -0.2847
|
| 44 |
+
32 C78 24.0710 29.3220 39.7390 C.2 1 CPQ 0.2076
|
| 45 |
+
33 C80 24.6650 29.6540 41.1140 C.3 1 CPQ 0.1717
|
| 46 |
+
34 O86 25.2760 28.4430 41.6970 O.3 1 CPQ -0.3687
|
| 47 |
+
35 C81 23.4600 30.3340 42.0150 C.3 1 CPQ 0.1263
|
| 48 |
+
36 O87 22.2190 29.5000 42.1750 O.3 1 CPQ -0.3841
|
| 49 |
+
37 C82 24.0220 30.7340 43.4860 C.3 1 CPQ 0.1136
|
| 50 |
+
38 O88 24.4940 29.4820 44.1330 O.3 1 CPQ -0.3863
|
| 51 |
+
39 C83 22.8920 31.4100 44.3890 C.3 1 CPQ 0.1066
|
| 52 |
+
40 O89 22.4400 32.6560 43.7170 O.3 1 CPQ -0.3869
|
| 53 |
+
41 C84 23.4140 31.8180 45.8510 C.3 1 CPQ 0.0727
|
| 54 |
+
42 O85 22.3810 32.4470 46.7000 O.3 1 CPQ -0.3924
|
| 55 |
+
43 O79 23.5060 30.2110 39.0650 O.2 1 CPQ -0.3941
|
| 56 |
+
44 C68 22.0050 23.2760 38.7430 C.3 1 CPQ 0.0357
|
| 57 |
+
45 C69 20.4520 23.4480 39.0140 C.3 1 CPQ -0.0123
|
| 58 |
+
46 C70 20.0430 23.1450 40.4330 C.3 1 CPQ 0.0328
|
| 59 |
+
47 N71 21.2230 22.7740 41.2260 N.am 1 CPQ -0.2847
|
| 60 |
+
48 C72 21.2240 22.4530 42.4970 C.2 1 CPQ 0.2076
|
| 61 |
+
49 C90 22.6090 22.5290 43.1950 C.3 1 CPQ 0.1717
|
| 62 |
+
50 O96 22.6200 21.8310 44.4540 O.3 1 CPQ -0.3687
|
| 63 |
+
51 C91 23.0400 24.0980 43.2640 C.3 1 CPQ 0.1263
|
| 64 |
+
52 O97 21.8450 24.9890 43.2630 O.3 1 CPQ -0.3841
|
| 65 |
+
53 C92 23.9310 24.4970 44.5930 C.3 1 CPQ 0.1136
|
| 66 |
+
54 O98 23.7010 25.9380 44.8010 O.3 1 CPQ -0.3863
|
| 67 |
+
55 C93 25.4770 24.1790 44.2840 C.3 1 CPQ 0.1066
|
| 68 |
+
56 O99 25.5570 22.7230 44.1190 O.3 1 CPQ -0.3869
|
| 69 |
+
57 C94 26.5460 24.4800 45.4250 C.3 1 CPQ 0.0727
|
| 70 |
+
58 O95 27.8830 24.1100 44.9060 O.3 1 CPQ -0.3924
|
| 71 |
+
59 O73 20.1840 22.0880 43.1050 O.2 1 CPQ -0.3941
|
| 72 |
+
60 O58 22.6940 23.3910 35.2650 O.2 1 CPQ -0.3969
|
| 73 |
+
61 H1 18.2830 22.1692 26.2311 H 1 CPQ 0.0271
|
| 74 |
+
62 H2 17.6741 21.0866 24.9334 H 1 CPQ 0.0271
|
| 75 |
+
63 H3 19.2086 22.4593 28.1517 H 1 CPQ 0.0293
|
| 76 |
+
64 H4 17.8869 21.8107 29.1809 H 1 CPQ 0.0293
|
| 77 |
+
65 H5 19.6258 22.8045 30.5058 H 1 CPQ 0.0599
|
| 78 |
+
66 H6 20.7382 19.1337 30.1202 H 1 CPQ 0.0310
|
| 79 |
+
67 H7 20.1158 17.2720 31.3836 H 1 CPQ 0.0268
|
| 80 |
+
68 H8 18.4663 17.9026 31.7128 H 1 CPQ 0.0268
|
| 81 |
+
69 H9 20.9138 18.3507 33.2295 H 1 CPQ 0.0268
|
| 82 |
+
70 H10 19.2536 18.9341 33.5903 H 1 CPQ 0.0268
|
| 83 |
+
71 H11 21.5105 20.4460 31.9625 H 1 CPQ 0.0310
|
| 84 |
+
72 H12 17.2363 21.1550 30.7849 H 1 CPQ 0.0236
|
| 85 |
+
73 H13 17.8376 21.8565 32.3254 H 1 CPQ 0.0236
|
| 86 |
+
74 H14 17.4910 20.0974 32.2143 H 1 CPQ 0.0236
|
| 87 |
+
75 H15 16.2701 19.4763 28.1673 H 1 CPQ 0.0235
|
| 88 |
+
76 H16 15.7854 20.1594 26.5783 H 1 CPQ 0.0235
|
| 89 |
+
77 H17 16.3860 21.2452 27.8772 H 1 CPQ 0.0235
|
| 90 |
+
78 H18 20.5026 21.2195 26.0147 H 1 CPQ 0.0290
|
| 91 |
+
79 H19 19.9203 21.8552 24.4388 H 1 CPQ 0.0290
|
| 92 |
+
80 H20 19.3163 19.5440 23.7104 H 1 CPQ 0.0593
|
| 93 |
+
81 H21 20.5178 18.6294 26.3983 H 1 CPQ 0.0293
|
| 94 |
+
82 H22 19.9310 17.5542 25.0844 H 1 CPQ 0.0293
|
| 95 |
+
83 H23 17.6648 18.4572 25.3320 H 1 CPQ 0.0307
|
| 96 |
+
84 H24 18.3401 16.4796 26.7515 H 1 CPQ 0.0268
|
| 97 |
+
85 H25 17.0526 17.4796 27.5059 H 1 CPQ 0.0268
|
| 98 |
+
86 H26 20.0246 17.4760 28.1887 H 1 CPQ 0.0268
|
| 99 |
+
87 H27 18.6805 16.8254 29.1872 H 1 CPQ 0.0268
|
| 100 |
+
88 H28 17.7538 19.1558 29.5094 H 1 CPQ 0.0306
|
| 101 |
+
89 H29 20.1566 20.1135 27.8496 H 1 CPQ 0.0310
|
| 102 |
+
90 H30 19.3489 21.2654 33.9350 H 1 CPQ 0.0302
|
| 103 |
+
91 H31 20.6188 23.5695 34.0472 H 1 CPQ 0.0233
|
| 104 |
+
92 H32 20.0030 23.3106 32.3798 H 1 CPQ 0.0233
|
| 105 |
+
93 H33 21.7377 23.0278 32.7506 H 1 CPQ 0.0233
|
| 106 |
+
94 H34 22.4577 20.8816 34.1641 H 1 CPQ 0.0292
|
| 107 |
+
95 H35 21.2354 19.7576 34.8491 H 1 CPQ 0.0292
|
| 108 |
+
96 H36 22.1116 20.8113 36.6456 H 1 CPQ 0.0502
|
| 109 |
+
97 H37 20.5427 21.6328 36.3451 H 1 CPQ 0.0502
|
| 110 |
+
98 H38 21.4883 18.7092 23.5870 H 1 CPQ 0.2098
|
| 111 |
+
99 H39 21.3589 22.3534 28.8793 H 1 CPQ 0.2098
|
| 112 |
+
100 H40 22.7913 25.4272 36.3122 H 1 CPQ 0.0523
|
| 113 |
+
101 H41 24.2172 24.7584 37.1759 H 1 CPQ 0.0523
|
| 114 |
+
102 H42 23.3494 25.7361 39.3990 H 1 CPQ 0.0304
|
| 115 |
+
103 H43 21.8898 26.3688 38.5647 H 1 CPQ 0.0304
|
| 116 |
+
104 H44 23.1168 28.1302 37.4820 H 1 CPQ 0.0520
|
| 117 |
+
105 H45 24.6192 27.1521 37.3693 H 1 CPQ 0.0520
|
| 118 |
+
106 H46 24.6909 27.3519 39.9422 H 1 CPQ 0.1851
|
| 119 |
+
107 H47 25.4622 30.4020 40.9915 H 1 CPQ 0.0865
|
| 120 |
+
108 H48 25.6425 28.6529 42.5480 H 1 CPQ 0.2134
|
| 121 |
+
109 H49 23.1615 31.2590 41.5000 H 1 CPQ 0.0672
|
| 122 |
+
110 H50 21.5876 29.9722 42.7051 H 1 CPQ 0.2102
|
| 123 |
+
111 H51 24.8606 31.4375 43.3778 H 1 CPQ 0.0648
|
| 124 |
+
112 H52 25.1830 29.0947 43.6059 H 1 CPQ 0.2100
|
| 125 |
+
113 H53 22.0503 30.7091 44.4902 H 1 CPQ 0.0643
|
| 126 |
+
114 H54 21.7663 33.0713 44.2424 H 1 CPQ 0.2100
|
| 127 |
+
115 H55 24.2472 32.5270 45.7363 H 1 CPQ 0.0584
|
| 128 |
+
116 H56 23.7726 30.9096 46.3571 H 1 CPQ 0.0584
|
| 129 |
+
117 H57 22.7558 32.6618 47.5461 H 1 CPQ 0.2095
|
| 130 |
+
118 H58 22.5509 23.9361 39.4331 H 1 CPQ 0.0523
|
| 131 |
+
119 H59 22.2766 22.2294 38.9448 H 1 CPQ 0.0523
|
| 132 |
+
120 H60 19.9059 22.7683 38.3434 H 1 CPQ 0.0304
|
| 133 |
+
121 H61 20.1739 24.4880 38.7879 H 1 CPQ 0.0304
|
| 134 |
+
122 H62 19.3253 22.3114 40.4355 H 1 CPQ 0.0520
|
| 135 |
+
123 H63 19.5722 24.0356 40.8748 H 1 CPQ 0.0520
|
| 136 |
+
124 H64 22.1044 22.7656 40.7538 H 1 CPQ 0.1851
|
| 137 |
+
125 H65 23.3402 22.0184 42.5512 H 1 CPQ 0.0865
|
| 138 |
+
126 H66 23.4822 21.9017 44.8465 H 1 CPQ 0.2134
|
| 139 |
+
127 H67 23.6427 24.3121 42.3691 H 1 CPQ 0.0672
|
| 140 |
+
128 H68 22.1271 25.8953 43.3038 H 1 CPQ 0.2102
|
| 141 |
+
129 H69 23.6029 23.9261 45.4741 H 1 CPQ 0.0648
|
| 142 |
+
130 H70 22.7746 26.0923 44.9440 H 1 CPQ 0.2100
|
| 143 |
+
131 H71 25.7700 24.7097 43.3661 H 1 CPQ 0.0643
|
| 144 |
+
132 H72 26.4551 22.4754 43.9330 H 1 CPQ 0.2100
|
| 145 |
+
133 H73 26.3148 23.8842 46.3203 H 1 CPQ 0.0584
|
| 146 |
+
134 H74 26.5277 25.5495 45.6815 H 1 CPQ 0.0584
|
| 147 |
+
135 H75 27.8905 23.1865 44.6832 H 1 CPQ 0.2095
|
| 148 |
+
@<TRIPOS>BOND
|
| 149 |
+
1 2 1 1
|
| 150 |
+
2 1 12 1
|
| 151 |
+
3 2 11 1
|
| 152 |
+
4 2 15 1
|
| 153 |
+
5 19 2 1
|
| 154 |
+
6 3 4 1
|
| 155 |
+
7 19 3 1
|
| 156 |
+
8 4 5 1
|
| 157 |
+
9 4 25 1
|
| 158 |
+
10 5 6 1
|
| 159 |
+
11 5 9 1
|
| 160 |
+
12 5 10 1
|
| 161 |
+
13 6 7 1
|
| 162 |
+
14 6 18 1
|
| 163 |
+
15 7 8 1
|
| 164 |
+
16 8 9 1
|
| 165 |
+
17 9 20 1
|
| 166 |
+
18 12 13 1
|
| 167 |
+
19 13 14 1
|
| 168 |
+
20 13 24 1
|
| 169 |
+
21 14 15 1
|
| 170 |
+
22 15 16 1
|
| 171 |
+
23 16 17 1
|
| 172 |
+
24 17 18 1
|
| 173 |
+
25 18 19 1
|
| 174 |
+
26 20 21 1
|
| 175 |
+
27 20 22 1
|
| 176 |
+
28 22 23 1
|
| 177 |
+
29 23 26 1
|
| 178 |
+
30 26 27 am
|
| 179 |
+
31 26 60 2
|
| 180 |
+
32 27 28 1
|
| 181 |
+
33 27 44 1
|
| 182 |
+
34 28 29 1
|
| 183 |
+
35 29 30 1
|
| 184 |
+
36 30 31 1
|
| 185 |
+
37 31 32 am
|
| 186 |
+
38 32 33 1
|
| 187 |
+
39 32 43 2
|
| 188 |
+
40 33 34 1
|
| 189 |
+
41 33 35 1
|
| 190 |
+
42 35 36 1
|
| 191 |
+
43 35 37 1
|
| 192 |
+
44 37 38 1
|
| 193 |
+
45 37 39 1
|
| 194 |
+
46 39 40 1
|
| 195 |
+
47 39 41 1
|
| 196 |
+
48 41 42 1
|
| 197 |
+
49 44 45 1
|
| 198 |
+
50 45 46 1
|
| 199 |
+
51 46 47 1
|
| 200 |
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52 47 48 am
|
| 201 |
+
53 48 49 1
|
| 202 |
+
54 48 59 2
|
| 203 |
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55 49 50 1
|
| 204 |
+
56 49 51 1
|
| 205 |
+
57 51 52 1
|
| 206 |
+
58 51 53 1
|
| 207 |
+
59 53 54 1
|
| 208 |
+
60 53 55 1
|
| 209 |
+
61 55 56 1
|
| 210 |
+
62 55 57 1
|
| 211 |
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63 57 58 1
|
| 212 |
+
64 1 61 1
|
| 213 |
+
65 1 62 1
|
| 214 |
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66 3 63 1
|
| 215 |
+
67 3 64 1
|
| 216 |
+
68 4 65 1
|
| 217 |
+
69 6 66 1
|
| 218 |
+
70 7 67 1
|
| 219 |
+
71 7 68 1
|
| 220 |
+
72 8 69 1
|
| 221 |
+
73 8 70 1
|
| 222 |
+
74 9 71 1
|
| 223 |
+
75 10 72 1
|
| 224 |
+
76 10 73 1
|
| 225 |
+
77 10 74 1
|
| 226 |
+
78 11 75 1
|
| 227 |
+
79 11 76 1
|
| 228 |
+
80 11 77 1
|
| 229 |
+
81 12 78 1
|
| 230 |
+
82 12 79 1
|
| 231 |
+
83 13 80 1
|
| 232 |
+
84 14 81 1
|
| 233 |
+
85 14 82 1
|
| 234 |
+
86 15 83 1
|
| 235 |
+
87 16 84 1
|
| 236 |
+
88 16 85 1
|
| 237 |
+
89 17 86 1
|
| 238 |
+
90 17 87 1
|
| 239 |
+
91 18 88 1
|
| 240 |
+
92 19 89 1
|
| 241 |
+
93 20 90 1
|
| 242 |
+
94 21 91 1
|
| 243 |
+
95 21 92 1
|
| 244 |
+
96 21 93 1
|
| 245 |
+
97 22 94 1
|
| 246 |
+
98 22 95 1
|
| 247 |
+
99 23 96 1
|
| 248 |
+
100 23 97 1
|
| 249 |
+
101 24 98 1
|
| 250 |
+
102 25 99 1
|
| 251 |
+
103 28 100 1
|
| 252 |
+
104 28 101 1
|
| 253 |
+
105 29 102 1
|
| 254 |
+
106 29 103 1
|
| 255 |
+
107 30 104 1
|
| 256 |
+
108 30 105 1
|
| 257 |
+
109 31 106 1
|
| 258 |
+
110 33 107 1
|
| 259 |
+
111 34 108 1
|
| 260 |
+
112 35 109 1
|
| 261 |
+
113 36 110 1
|
| 262 |
+
114 37 111 1
|
| 263 |
+
115 38 112 1
|
| 264 |
+
116 39 113 1
|
| 265 |
+
117 40 114 1
|
| 266 |
+
118 41 115 1
|
| 267 |
+
119 41 116 1
|
| 268 |
+
120 42 117 1
|
| 269 |
+
121 44 118 1
|
| 270 |
+
122 44 119 1
|
| 271 |
+
123 45 120 1
|
| 272 |
+
124 45 121 1
|
| 273 |
+
125 46 122 1
|
| 274 |
+
126 46 123 1
|
| 275 |
+
127 47 124 1
|
| 276 |
+
128 49 125 1
|
| 277 |
+
129 50 126 1
|
| 278 |
+
130 51 127 1
|
| 279 |
+
131 52 128 1
|
| 280 |
+
132 53 129 1
|
| 281 |
+
133 54 130 1
|
| 282 |
+
134 55 131 1
|
| 283 |
+
135 56 132 1
|
| 284 |
+
136 57 133 1
|
| 285 |
+
137 57 134 1
|
| 286 |
+
138 58 135 1
|
| 287 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 288 |
+
1 CPQ 1
|
| 289 |
+
|
1imx/1imx_ligand.sdf
ADDED
|
@@ -0,0 +1,279 @@
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| 1 |
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| 245 |
+
29103 1 0 0 0
|
| 246 |
+
30104 1 0 0 0
|
| 247 |
+
30105 1 0 0 0
|
| 248 |
+
31106 1 0 0 0
|
| 249 |
+
33107 1 0 0 0
|
| 250 |
+
34108 1 0 0 0
|
| 251 |
+
35109 1 0 0 0
|
| 252 |
+
36110 1 0 0 0
|
| 253 |
+
37111 1 0 0 0
|
| 254 |
+
38112 1 0 0 0
|
| 255 |
+
39113 1 0 0 0
|
| 256 |
+
40114 1 0 0 0
|
| 257 |
+
41115 1 0 0 0
|
| 258 |
+
41116 1 0 0 0
|
| 259 |
+
42117 1 0 0 0
|
| 260 |
+
44118 1 0 0 0
|
| 261 |
+
44119 1 0 0 0
|
| 262 |
+
45120 1 0 0 0
|
| 263 |
+
45121 1 0 0 0
|
| 264 |
+
46122 1 0 0 0
|
| 265 |
+
46123 1 0 0 0
|
| 266 |
+
47124 1 0 0 0
|
| 267 |
+
49125 1 0 0 0
|
| 268 |
+
50126 1 0 0 0
|
| 269 |
+
51127 1 0 0 0
|
| 270 |
+
52128 1 0 0 0
|
| 271 |
+
53129 1 0 0 0
|
| 272 |
+
54130 1 0 0 0
|
| 273 |
+
55131 1 0 0 0
|
| 274 |
+
56132 1 0 0 0
|
| 275 |
+
57133 1 0 0 0
|
| 276 |
+
57134 1 0 0 0
|
| 277 |
+
58135 1 0 0 0
|
| 278 |
+
M END
|
| 279 |
+
$$$$
|
1imx/1imx_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,433 @@
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
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|
|
|
|
|
| 1 |
+
ATOM 1 C GLU A 1 22.447 21.916 21.722 1.00 64.63 C
|
| 2 |
+
ATOM 2 CA GLU A 1 21.466 22.998 21.278 1.00 62.80 C
|
| 3 |
+
ATOM 3 CB GLU A 1 20.946 23.768 22.494 1.00 56.65 C
|
| 4 |
+
ATOM 4 CD GLU A 1 21.290 25.706 24.101 1.00 53.98 C
|
| 5 |
+
ATOM 5 CG GLU A 1 21.836 24.929 22.913 1.00 53.42 C
|
| 6 |
+
ATOM 6 N GLU A 1 20.358 22.426 20.520 1.00 62.50 N
|
| 7 |
+
ATOM 7 O GLU A 1 22.039 20.887 22.267 1.00 59.70 O
|
| 8 |
+
ATOM 8 OE1 GLU A 1 20.238 25.310 24.653 1.00 57.52 O
|
| 9 |
+
ATOM 9 OE2 GLU A 1 21.918 26.719 24.482 1.00 49.56 O
|
| 10 |
+
ATOM 10 C THR A 2 25.219 21.067 22.833 1.00 71.27 C
|
| 11 |
+
ATOM 11 CA THR A 2 24.745 20.863 21.397 1.00 71.85 C
|
| 12 |
+
ATOM 12 CB THR A 2 25.938 21.001 20.434 1.00 66.19 C
|
| 13 |
+
ATOM 13 CG2 THR A 2 25.517 20.737 18.993 1.00 55.48 C
|
| 14 |
+
ATOM 14 N THR A 2 23.684 21.807 21.063 1.00 71.27 N
|
| 15 |
+
ATOM 15 O THR A 2 25.197 22.188 23.346 1.00 66.77 O
|
| 16 |
+
ATOM 16 OG1 THR A 2 26.470 22.327 20.530 1.00 59.15 O
|
| 17 |
+
ATOM 17 C LEU A 3 27.177 19.720 24.989 1.00 73.48 C
|
| 18 |
+
ATOM 18 CA LEU A 3 25.705 20.120 24.998 1.00 73.92 C
|
| 19 |
+
ATOM 19 CB LEU A 3 24.911 19.169 25.895 1.00 70.45 C
|
| 20 |
+
ATOM 20 CD1 LEU A 3 22.734 18.427 26.895 1.00 62.66 C
|
| 21 |
+
ATOM 21 CD2 LEU A 3 23.428 20.834 27.049 1.00 64.66 C
|
| 22 |
+
ATOM 22 CG LEU A 3 23.466 19.569 26.197 1.00 66.44 C
|
| 23 |
+
ATOM 23 N LEU A 3 25.159 20.121 23.645 1.00 74.15 N
|
| 24 |
+
ATOM 24 O LEU A 3 27.525 18.626 24.540 1.00 69.00 O
|
| 25 |
+
ATOM 25 C CYS A 4 30.182 20.912 26.490 1.00 78.60 C
|
| 26 |
+
ATOM 26 CA CYS A 4 29.543 20.409 25.200 1.00 78.53 C
|
| 27 |
+
ATOM 27 CB CYS A 4 30.203 21.083 23.997 1.00 74.64 C
|
| 28 |
+
ATOM 28 N CYS A 4 28.106 20.654 25.199 1.00 77.80 N
|
| 29 |
+
ATOM 29 O CYS A 4 29.635 21.794 27.155 1.00 75.10 O
|
| 30 |
+
ATOM 30 SG CYS A 4 29.628 20.456 22.404 1.00 70.36 S
|
| 31 |
+
ATOM 31 C GLY A 5 31.407 20.593 29.269 1.00 81.68 C
|
| 32 |
+
ATOM 32 CA GLY A 5 32.148 20.647 27.947 1.00 80.54 C
|
| 33 |
+
ATOM 33 N GLY A 5 31.337 20.219 26.818 1.00 80.60 N
|
| 34 |
+
ATOM 34 O GLY A 5 30.756 19.592 29.582 1.00 79.04 O
|
| 35 |
+
ATOM 35 C ALA A 6 29.502 21.647 31.394 1.00 84.80 C
|
| 36 |
+
ATOM 36 CA ALA A 6 31.017 21.820 31.395 1.00 84.62 C
|
| 37 |
+
ATOM 37 CB ALA A 6 31.397 23.156 32.028 1.00 82.38 C
|
| 38 |
+
ATOM 38 N ALA A 6 31.558 21.725 30.041 1.00 84.19 N
|
| 39 |
+
ATOM 39 O ALA A 6 28.929 21.123 32.354 1.00 83.32 O
|
| 40 |
+
ATOM 40 C GLU A 7 27.004 20.598 30.174 1.00 85.14 C
|
| 41 |
+
ATOM 41 CA GLU A 7 27.443 22.056 30.278 1.00 84.86 C
|
| 42 |
+
ATOM 42 CB GLU A 7 26.902 22.854 29.087 1.00 82.65 C
|
| 43 |
+
ATOM 43 CD GLU A 7 26.549 25.137 28.030 1.00 72.47 C
|
| 44 |
+
ATOM 44 CG GLU A 7 27.082 24.359 29.223 1.00 75.77 C
|
| 45 |
+
ATOM 45 N GLU A 7 28.897 22.166 30.350 1.00 84.73 N
|
| 46 |
+
ATOM 46 O GLU A 7 25.987 20.209 30.752 1.00 83.57 O
|
| 47 |
+
ATOM 47 OE1 GLU A 7 26.092 24.506 27.050 1.00 69.00 O
|
| 48 |
+
ATOM 48 OE2 GLU A 7 26.590 26.386 28.075 1.00 65.26 O
|
| 49 |
+
ATOM 49 C LEU A 8 27.568 17.649 30.604 1.00 85.66 C
|
| 50 |
+
ATOM 50 CA LEU A 8 27.422 18.376 29.271 1.00 85.13 C
|
| 51 |
+
ATOM 51 CB LEU A 8 28.365 17.760 28.234 1.00 83.66 C
|
| 52 |
+
ATOM 52 CD1 LEU A 8 26.791 15.942 27.525 1.00 75.84 C
|
| 53 |
+
ATOM 53 CD2 LEU A 8 29.230 15.781 26.955 1.00 76.49 C
|
| 54 |
+
ATOM 54 CG LEU A 8 28.210 16.259 27.984 1.00 79.63 C
|
| 55 |
+
ATOM 55 N LEU A 8 27.692 19.802 29.423 1.00 84.94 N
|
| 56 |
+
ATOM 56 O LEU A 8 26.727 16.822 30.959 1.00 84.80 O
|
| 57 |
+
ATOM 57 C VAL A 9 27.751 17.743 33.617 1.00 87.00 C
|
| 58 |
+
ATOM 58 CA VAL A 9 28.884 17.385 32.658 1.00 86.35 C
|
| 59 |
+
ATOM 59 CB VAL A 9 30.241 17.833 33.248 1.00 84.96 C
|
| 60 |
+
ATOM 60 CG1 VAL A 9 30.400 17.329 34.681 1.00 80.65 C
|
| 61 |
+
ATOM 61 CG2 VAL A 9 31.391 17.336 32.373 1.00 80.79 C
|
| 62 |
+
ATOM 62 N VAL A 9 28.640 17.992 31.355 1.00 85.99 N
|
| 63 |
+
ATOM 63 O VAL A 9 27.244 16.880 34.339 1.00 86.55 O
|
| 64 |
+
ATOM 64 C ASP A 10 24.952 18.729 34.091 1.00 87.88 C
|
| 65 |
+
ATOM 65 CA ASP A 10 26.244 19.478 34.413 1.00 88.00 C
|
| 66 |
+
ATOM 66 CB ASP A 10 26.028 20.985 34.269 1.00 85.93 C
|
| 67 |
+
ATOM 67 CG ASP A 10 27.143 21.807 34.892 1.00 79.56 C
|
| 68 |
+
ATOM 68 N ASP A 10 27.337 19.033 33.553 1.00 87.50 N
|
| 69 |
+
ATOM 69 O ASP A 10 24.214 18.338 34.997 1.00 86.73 O
|
| 70 |
+
ATOM 70 OD1 ASP A 10 27.924 21.261 35.700 1.00 77.20 O
|
| 71 |
+
ATOM 71 OD2 ASP A 10 27.240 23.012 34.574 1.00 80.27 O
|
| 72 |
+
ATOM 72 C ALA A 11 23.480 16.454 32.881 1.00 87.09 C
|
| 73 |
+
ATOM 73 CA ALA A 11 23.465 17.913 32.432 1.00 86.97 C
|
| 74 |
+
ATOM 74 CB ALA A 11 23.310 17.998 30.916 1.00 85.52 C
|
| 75 |
+
ATOM 75 N ALA A 11 24.678 18.605 32.860 1.00 86.88 N
|
| 76 |
+
ATOM 76 O ALA A 11 22.470 15.936 33.364 1.00 85.99 O
|
| 77 |
+
ATOM 77 C LEU A 12 24.596 14.267 34.711 1.00 87.93 C
|
| 78 |
+
ATOM 78 CA LEU A 12 24.766 14.414 33.203 1.00 87.44 C
|
| 79 |
+
ATOM 79 CB LEU A 12 26.128 13.860 32.775 1.00 86.12 C
|
| 80 |
+
ATOM 80 CD1 LEU A 12 27.697 13.264 30.912 1.00 77.95 C
|
| 81 |
+
ATOM 81 CD2 LEU A 12 25.538 12.014 31.179 1.00 78.50 C
|
| 82 |
+
ATOM 82 CG LEU A 12 26.234 13.362 31.333 1.00 81.89 C
|
| 83 |
+
ATOM 83 N LEU A 12 24.632 15.809 32.797 1.00 87.23 N
|
| 84 |
+
ATOM 84 O LEU A 12 23.966 13.316 35.179 1.00 87.26 O
|
| 85 |
+
ATOM 85 C GLN A 13 23.619 15.336 37.287 1.00 89.86 C
|
| 86 |
+
ATOM 86 CA GLN A 13 25.082 15.178 36.883 1.00 89.41 C
|
| 87 |
+
ATOM 87 CB GLN A 13 25.929 16.270 37.537 1.00 87.76 C
|
| 88 |
+
ATOM 88 CD GLN A 13 28.236 17.055 38.224 1.00 77.96 C
|
| 89 |
+
ATOM 89 CG GLN A 13 27.422 15.970 37.544 1.00 80.62 C
|
| 90 |
+
ATOM 90 N GLN A 13 25.234 15.211 35.432 1.00 89.51 N
|
| 91 |
+
ATOM 91 NE2 GLN A 13 29.437 16.703 38.671 1.00 71.85 N
|
| 92 |
+
ATOM 92 O GLN A 13 23.162 14.706 38.244 1.00 89.04 O
|
| 93 |
+
ATOM 93 OE1 GLN A 13 27.789 18.200 38.348 1.00 74.79 O
|
| 94 |
+
ATOM 94 C PHE A 14 20.671 15.245 36.514 1.00 89.37 C
|
| 95 |
+
ATOM 95 CA PHE A 14 21.503 16.486 36.817 1.00 89.96 C
|
| 96 |
+
ATOM 96 CB PHE A 14 20.999 17.670 35.986 1.00 88.35 C
|
| 97 |
+
ATOM 97 CD1 PHE A 14 18.981 18.564 37.195 1.00 78.28 C
|
| 98 |
+
ATOM 98 CD2 PHE A 14 18.657 17.457 35.100 1.00 79.32 C
|
| 99 |
+
ATOM 99 CE1 PHE A 14 17.609 18.779 37.300 1.00 80.65 C
|
| 100 |
+
ATOM 100 CE2 PHE A 14 17.284 17.669 35.197 1.00 81.28 C
|
| 101 |
+
ATOM 101 CG PHE A 14 19.516 17.902 36.096 1.00 83.47 C
|
| 102 |
+
ATOM 102 CZ PHE A 14 16.763 18.330 36.299 1.00 79.28 C
|
| 103 |
+
ATOM 103 N PHE A 14 22.916 16.240 36.555 1.00 89.70 N
|
| 104 |
+
ATOM 104 O PHE A 14 19.826 14.846 37.317 1.00 87.96 O
|
| 105 |
+
ATOM 105 C VAL A 15 20.416 12.185 35.751 1.00 88.43 C
|
| 106 |
+
ATOM 106 CA VAL A 15 20.090 13.440 34.945 1.00 88.62 C
|
| 107 |
+
ATOM 107 CB VAL A 15 20.311 13.179 33.439 1.00 86.70 C
|
| 108 |
+
ATOM 108 CG1 VAL A 15 19.674 11.854 33.021 1.00 76.19 C
|
| 109 |
+
ATOM 109 CG2 VAL A 15 19.746 14.331 32.610 1.00 74.99 C
|
| 110 |
+
ATOM 110 N VAL A 15 20.900 14.556 35.420 1.00 88.47 N
|
| 111 |
+
ATOM 111 O VAL A 15 19.517 11.428 36.125 1.00 87.00 O
|
| 112 |
+
ATOM 112 C CYS A 16 22.090 10.794 38.176 1.00 89.33 C
|
| 113 |
+
ATOM 113 CA CYS A 16 22.144 10.703 36.655 1.00 89.41 C
|
| 114 |
+
ATOM 114 CB CYS A 16 23.565 10.369 36.205 1.00 88.28 C
|
| 115 |
+
ATOM 115 N CYS A 16 21.693 11.948 36.042 1.00 89.29 N
|
| 116 |
+
ATOM 116 O CYS A 16 21.928 9.779 38.857 1.00 88.16 O
|
| 117 |
+
ATOM 117 SG CYS A 16 23.700 9.983 34.446 1.00 87.00 S
|
| 118 |
+
ATOM 118 C GLY A 17 23.223 11.394 40.786 1.00 89.65 C
|
| 119 |
+
ATOM 119 CA GLY A 17 22.130 12.185 40.092 1.00 90.30 C
|
| 120 |
+
ATOM 120 N GLY A 17 22.116 11.997 38.650 1.00 90.22 N
|
| 121 |
+
ATOM 121 O GLY A 17 24.384 11.439 40.376 1.00 87.10 O
|
| 122 |
+
ATOM 122 C ASP A 18 24.412 8.587 42.055 1.00 88.97 C
|
| 123 |
+
ATOM 123 CA ASP A 18 23.892 9.837 42.761 1.00 89.38 C
|
| 124 |
+
ATOM 124 CB ASP A 18 23.263 9.458 44.104 1.00 86.56 C
|
| 125 |
+
ATOM 125 CG ASP A 18 22.997 10.660 44.993 1.00 78.41 C
|
| 126 |
+
ATOM 126 N ASP A 18 22.929 10.549 41.927 1.00 88.88 N
|
| 127 |
+
ATOM 127 O ASP A 18 25.385 7.975 42.500 1.00 87.11 O
|
| 128 |
+
ATOM 128 OD1 ASP A 18 23.657 11.707 44.818 1.00 73.95 O
|
| 129 |
+
ATOM 129 OD2 ASP A 18 22.121 10.558 45.879 1.00 78.93 O
|
| 130 |
+
ATOM 130 C ARG A 19 25.634 7.022 39.754 1.00 87.32 C
|
| 131 |
+
ATOM 131 CA ARG A 19 24.256 6.847 40.383 1.00 88.97 C
|
| 132 |
+
ATOM 132 CB ARG A 19 23.241 6.434 39.314 1.00 87.49 C
|
| 133 |
+
ATOM 133 CD ARG A 19 20.902 5.661 38.788 1.00 81.63 C
|
| 134 |
+
ATOM 134 CG ARG A 19 21.940 5.887 39.879 1.00 83.72 C
|
| 135 |
+
ATOM 135 CZ ARG A 19 20.650 4.268 36.760 1.00 77.14 C
|
| 136 |
+
ATOM 136 N ARG A 19 23.827 8.069 41.054 1.00 89.47 N
|
| 137 |
+
ATOM 137 NE ARG A 19 21.341 4.647 37.832 1.00 76.31 N
|
| 138 |
+
ATOM 138 NH1 ARG A 19 19.470 4.814 36.486 1.00 65.29 N
|
| 139 |
+
ATOM 139 NH2 ARG A 19 21.142 3.337 35.956 1.00 62.91 N
|
| 140 |
+
ATOM 140 O ARG A 19 26.443 6.092 39.749 1.00 84.28 O
|
| 141 |
+
ATOM 141 C GLY A 20 26.986 8.152 37.115 1.00 86.03 C
|
| 142 |
+
ATOM 142 CA GLY A 20 27.134 8.499 38.584 1.00 86.54 C
|
| 143 |
+
ATOM 143 N GLY A 20 25.914 8.289 39.348 1.00 86.37 N
|
| 144 |
+
ATOM 144 O GLY A 20 25.913 7.728 36.676 1.00 84.20 O
|
| 145 |
+
ATOM 145 C PHE A 21 29.131 7.930 34.135 1.00 84.41 C
|
| 146 |
+
ATOM 146 CA PHE A 21 27.804 8.360 34.749 1.00 85.38 C
|
| 147 |
+
ATOM 147 CB PHE A 21 27.295 9.631 34.060 1.00 84.35 C
|
| 148 |
+
ATOM 148 CD1 PHE A 21 27.889 11.743 35.292 1.00 82.10 C
|
| 149 |
+
ATOM 149 CD2 PHE A 21 29.281 11.055 33.473 1.00 82.69 C
|
| 150 |
+
ATOM 150 CE1 PHE A 21 28.699 12.857 35.498 1.00 82.08 C
|
| 151 |
+
ATOM 151 CE2 PHE A 21 30.096 12.166 33.673 1.00 82.41 C
|
| 152 |
+
ATOM 152 CG PHE A 21 28.172 10.834 34.280 1.00 84.09 C
|
| 153 |
+
ATOM 153 CZ PHE A 21 29.802 13.067 34.685 1.00 79.71 C
|
| 154 |
+
ATOM 154 N PHE A 21 27.942 8.575 36.184 1.00 85.62 N
|
| 155 |
+
ATOM 155 O PHE A 21 30.187 8.093 34.751 1.00 81.69 O
|
| 156 |
+
ATOM 156 C TYR A 22 30.474 7.836 30.975 1.00 80.09 C
|
| 157 |
+
ATOM 157 CA TYR A 22 30.224 6.880 32.135 1.00 80.48 C
|
| 158 |
+
ATOM 158 CB TYR A 22 30.020 5.458 31.605 1.00 78.71 C
|
| 159 |
+
ATOM 159 CD1 TYR A 22 30.953 3.814 33.280 1.00 70.55 C
|
| 160 |
+
ATOM 160 CD2 TYR A 22 28.581 4.054 33.128 1.00 71.38 C
|
| 161 |
+
ATOM 161 CE1 TYR A 22 30.799 2.859 34.280 1.00 69.34 C
|
| 162 |
+
ATOM 162 CE2 TYR A 22 28.415 3.100 34.128 1.00 69.32 C
|
| 163 |
+
ATOM 163 CG TYR A 22 29.848 4.423 32.691 1.00 74.20 C
|
| 164 |
+
ATOM 164 CZ TYR A 22 29.528 2.510 34.697 1.00 66.56 C
|
| 165 |
+
ATOM 165 N TYR A 22 29.072 7.303 32.921 1.00 81.07 N
|
| 166 |
+
ATOM 166 O TYR A 22 29.530 8.322 30.348 1.00 76.96 O
|
| 167 |
+
ATOM 167 OH TYR A 22 29.370 1.566 35.686 1.00 60.90 O
|
| 168 |
+
ATOM 168 C PHE A 23 32.093 8.318 28.276 1.00 75.64 C
|
| 169 |
+
ATOM 169 CA PHE A 23 32.070 9.118 29.572 1.00 76.38 C
|
| 170 |
+
ATOM 170 CB PHE A 23 33.418 9.817 29.782 1.00 73.92 C
|
| 171 |
+
ATOM 171 CD1 PHE A 23 32.850 12.241 30.142 1.00 64.27 C
|
| 172 |
+
ATOM 172 CD2 PHE A 23 33.748 10.997 31.976 1.00 64.95 C
|
| 173 |
+
ATOM 173 CE1 PHE A 23 32.774 13.378 30.944 1.00 61.85 C
|
| 174 |
+
ATOM 174 CE2 PHE A 23 33.674 12.128 32.784 1.00 61.18 C
|
| 175 |
+
ATOM 175 CG PHE A 23 33.336 11.043 30.651 1.00 69.03 C
|
| 176 |
+
ATOM 176 CZ PHE A 23 33.189 13.317 32.266 1.00 61.43 C
|
| 177 |
+
ATOM 177 N PHE A 23 31.756 8.258 30.707 1.00 77.40 N
|
| 178 |
+
ATOM 178 O PHE A 23 31.782 8.847 27.207 1.00 71.67 O
|
| 179 |
+
ATOM 179 C ASN A 24 31.670 4.876 27.399 1.00 70.72 C
|
| 180 |
+
ATOM 180 CA ASN A 24 32.515 6.121 27.139 1.00 70.26 C
|
| 181 |
+
ATOM 181 CB ASN A 24 33.965 5.727 26.849 1.00 67.67 C
|
| 182 |
+
ATOM 182 CG ASN A 24 34.779 6.872 26.280 1.00 63.24 C
|
| 183 |
+
ATOM 183 N ASN A 24 32.452 7.055 28.258 1.00 71.75 N
|
| 184 |
+
ATOM 184 ND2 ASN A 24 36.029 6.983 26.713 1.00 57.89 N
|
| 185 |
+
ATOM 185 O ASN A 24 31.661 4.350 28.514 1.00 66.39 O
|
| 186 |
+
ATOM 186 OD1 ASN A 24 34.288 7.652 25.459 1.00 59.66 O
|
| 187 |
+
ATOM 187 C LYS A 25 30.835 2.171 26.371 1.00 61.46 C
|
| 188 |
+
ATOM 188 CA LYS A 25 29.886 3.360 26.491 1.00 60.28 C
|
| 189 |
+
ATOM 189 CB LYS A 25 28.781 3.258 25.439 1.00 57.66 C
|
| 190 |
+
ATOM 190 CD LYS A 25 26.436 3.854 24.745 1.00 56.02 C
|
| 191 |
+
ATOM 191 CE LYS A 25 25.229 4.740 25.018 1.00 49.62 C
|
| 192 |
+
ATOM 192 CG LYS A 25 27.562 4.118 25.736 1.00 55.89 C
|
| 193 |
+
ATOM 193 N LYS A 25 30.606 4.623 26.358 1.00 61.64 N
|
| 194 |
+
ATOM 194 NZ LYS A 25 24.123 4.486 24.046 1.00 43.04 N
|
| 195 |
+
ATOM 195 O LYS A 25 31.769 2.195 25.567 1.00 59.19 O
|
| 196 |
+
ATOM 196 C PRO A 26 31.008 -0.679 25.869 1.00 54.08 C
|
| 197 |
+
ATOM 197 CA PRO A 26 31.527 0.043 27.110 1.00 52.63 C
|
| 198 |
+
ATOM 198 CB PRO A 26 31.240 -0.769 28.375 1.00 50.00 C
|
| 199 |
+
ATOM 199 CD PRO A 26 30.067 1.361 28.421 1.00 48.78 C
|
| 200 |
+
ATOM 200 CG PRO A 26 30.345 0.105 29.194 1.00 47.93 C
|
| 201 |
+
ATOM 201 N PRO A 26 30.835 1.311 27.358 1.00 53.89 N
|
| 202 |
+
ATOM 202 O PRO A 26 29.809 -0.956 25.768 1.00 52.26 O
|
| 203 |
+
ATOM 203 C THR A 27 31.771 -2.147 23.311 1.00 53.19 C
|
| 204 |
+
ATOM 204 CA THR A 27 30.803 -0.982 23.492 1.00 51.92 C
|
| 205 |
+
ATOM 205 CB THR A 27 30.739 -0.158 22.192 1.00 49.01 C
|
| 206 |
+
ATOM 206 CG2 THR A 27 29.665 0.922 22.278 1.00 45.35 C
|
| 207 |
+
ATOM 207 N THR A 27 31.198 -0.152 24.625 1.00 52.88 N
|
| 208 |
+
ATOM 208 O THR A 27 32.974 -2.003 23.545 1.00 51.75 O
|
| 209 |
+
ATOM 209 OG1 THR A 27 32.009 0.465 21.964 1.00 43.93 O
|
| 210 |
+
ATOM 210 C GLY A 28 32.371 -4.916 21.985 1.00 51.32 C
|
| 211 |
+
ATOM 211 CA GLY A 28 31.903 -4.725 23.415 1.00 49.57 C
|
| 212 |
+
ATOM 212 N GLY A 28 31.420 -3.381 23.685 1.00 51.24 N
|
| 213 |
+
ATOM 213 O GLY A 28 33.162 -5.817 21.700 1.00 48.74 O
|
| 214 |
+
ATOM 214 C TYR A 29 32.850 -2.777 18.705 1.00 45.49 C
|
| 215 |
+
ATOM 215 CA TYR A 29 32.768 -4.080 19.490 1.00 46.67 C
|
| 216 |
+
ATOM 216 CB TYR A 29 31.720 -5.003 18.861 1.00 39.82 C
|
| 217 |
+
ATOM 217 CD1 TYR A 29 32.850 -7.131 18.104 1.00 34.62 C
|
| 218 |
+
ATOM 218 CD2 TYR A 29 31.508 -7.203 20.079 1.00 36.87 C
|
| 219 |
+
ATOM 219 CE1 TYR A 29 33.139 -8.485 18.243 1.00 36.73 C
|
| 220 |
+
ATOM 220 CE2 TYR A 29 31.791 -8.557 20.228 1.00 40.58 C
|
| 221 |
+
ATOM 221 CG TYR A 29 32.032 -6.471 19.018 1.00 38.16 C
|
| 222 |
+
ATOM 222 CZ TYR A 29 32.606 -9.187 19.306 1.00 33.04 C
|
| 223 |
+
ATOM 223 N TYR A 29 32.453 -3.826 20.891 1.00 45.54 N
|
| 224 |
+
ATOM 224 O TYR A 29 31.905 -1.984 18.704 1.00 42.87 O
|
| 225 |
+
ATOM 225 OH TYR A 29 32.889 -10.527 19.449 1.00 30.99 O
|
| 226 |
+
ATOM 226 C GLY A 30 33.760 0.268 17.474 1.00 44.06 C
|
| 227 |
+
ATOM 227 CA GLY A 30 34.378 -1.117 17.521 1.00 44.52 C
|
| 228 |
+
ATOM 228 N GLY A 30 34.001 -1.871 18.705 1.00 44.52 N
|
| 229 |
+
ATOM 229 O GLY A 30 32.564 0.428 17.724 1.00 41.91 O
|
| 230 |
+
ATOM 230 C SER A 31 33.436 3.322 19.521 1.00 51.24 C
|
| 231 |
+
ATOM 231 CA SER A 31 34.386 2.777 18.460 1.00 50.66 C
|
| 232 |
+
ATOM 232 CB SER A 31 34.119 3.468 17.122 1.00 46.88 C
|
| 233 |
+
ATOM 233 N SER A 31 34.253 1.330 18.323 1.00 51.41 N
|
| 234 |
+
ATOM 234 O SER A 31 32.230 3.070 19.470 1.00 48.82 O
|
| 235 |
+
ATOM 235 OG SER A 31 33.183 4.520 17.277 1.00 43.80 O
|
| 236 |
+
ATOM 236 C SER A 32 32.832 5.246 21.559 1.00 54.83 C
|
| 237 |
+
ATOM 237 CA SER A 32 33.015 3.766 21.877 1.00 53.81 C
|
| 238 |
+
ATOM 238 CB SER A 32 33.801 3.609 23.179 1.00 50.24 C
|
| 239 |
+
ATOM 239 N SER A 32 33.689 3.069 20.786 1.00 55.07 N
|
| 240 |
+
ATOM 240 O SER A 32 33.804 5.949 21.274 1.00 52.40 O
|
| 241 |
+
ATOM 241 OG SER A 32 35.074 4.222 23.076 1.00 46.74 O
|
| 242 |
+
ATOM 242 C THR A 33 31.242 7.441 21.835 1.00 63.66 C
|
| 243 |
+
ATOM 243 CA THR A 33 31.597 6.951 20.434 1.00 62.42 C
|
| 244 |
+
ATOM 244 CB THR A 33 30.427 7.237 19.475 1.00 59.88 C
|
| 245 |
+
ATOM 245 CG2 THR A 33 30.835 7.007 18.024 1.00 55.09 C
|
| 246 |
+
ATOM 246 N THR A 33 31.931 5.531 20.453 1.00 63.93 N
|
| 247 |
+
ATOM 247 O THR A 33 30.478 6.792 22.551 1.00 60.68 O
|
| 248 |
+
ATOM 248 OG1 THR A 33 29.331 6.371 19.795 1.00 57.53 O
|
| 249 |
+
ATOM 249 C GLY A 34 30.921 9.810 23.733 1.00 73.59 C
|
| 250 |
+
ATOM 250 CA GLY A 34 32.013 8.757 23.706 1.00 72.51 C
|
| 251 |
+
ATOM 251 N GLY A 34 32.133 8.091 22.419 1.00 73.18 N
|
| 252 |
+
ATOM 252 O GLY A 34 30.394 10.193 22.686 1.00 71.18 O
|
| 253 |
+
ATOM 253 C ILE A 35 29.452 12.325 24.347 1.00 77.11 C
|
| 254 |
+
ATOM 254 CA ILE A 35 29.169 11.039 25.120 1.00 76.82 C
|
| 255 |
+
ATOM 255 CB ILE A 35 29.023 11.340 26.628 1.00 74.86 C
|
| 256 |
+
ATOM 256 CD1 ILE A 35 27.302 12.120 28.358 1.00 66.74 C
|
| 257 |
+
ATOM 257 CG1 ILE A 35 27.723 12.107 26.896 1.00 68.98 C
|
| 258 |
+
ATOM 258 CG2 ILE A 35 30.236 12.120 27.143 1.00 68.51 C
|
| 259 |
+
ATOM 259 N ILE A 35 30.231 10.070 24.869 1.00 76.71 N
|
| 260 |
+
ATOM 260 O ILE A 35 28.529 12.967 23.839 1.00 75.24 O
|
| 261 |
+
ATOM 261 C VAL A 36 30.766 13.808 22.047 1.00 77.01 C
|
| 262 |
+
ATOM 262 CA VAL A 36 31.090 13.898 23.537 1.00 76.95 C
|
| 263 |
+
ATOM 263 CB VAL A 36 32.584 14.239 23.736 1.00 75.14 C
|
| 264 |
+
ATOM 264 CG1 VAL A 36 32.955 15.509 22.974 1.00 67.74 C
|
| 265 |
+
ATOM 265 CG2 VAL A 36 32.900 14.393 25.223 1.00 67.52 C
|
| 266 |
+
ATOM 266 N VAL A 36 30.732 12.648 24.197 1.00 77.46 N
|
| 267 |
+
ATOM 267 O VAL A 36 30.241 14.757 21.461 1.00 74.71 O
|
| 268 |
+
ATOM 268 C ASP A 37 29.328 12.559 19.710 1.00 75.58 C
|
| 269 |
+
ATOM 269 CA ASP A 37 30.825 12.520 20.011 1.00 75.23 C
|
| 270 |
+
ATOM 270 CB ASP A 37 31.433 11.217 19.488 1.00 73.69 C
|
| 271 |
+
ATOM 271 CG ASP A 37 32.951 11.221 19.509 1.00 69.23 C
|
| 272 |
+
ATOM 272 N ASP A 37 31.077 12.664 21.442 1.00 75.92 N
|
| 273 |
+
ATOM 273 O ASP A 37 28.911 13.091 18.680 1.00 73.54 O
|
| 274 |
+
ATOM 274 OD1 ASP A 37 33.569 12.068 18.829 1.00 66.57 O
|
| 275 |
+
ATOM 275 OD2 ASP A 37 33.536 10.365 20.209 1.00 67.34 O
|
| 276 |
+
ATOM 276 C GLU A 38 26.368 13.226 20.805 1.00 76.32 C
|
| 277 |
+
ATOM 277 CA GLU A 38 27.106 11.949 20.415 1.00 75.74 C
|
| 278 |
+
ATOM 278 CB GLU A 38 26.537 10.756 21.187 1.00 74.17 C
|
| 279 |
+
ATOM 279 CD GLU A 38 26.201 8.239 21.265 1.00 67.21 C
|
| 280 |
+
ATOM 280 CG GLU A 38 26.918 9.405 20.602 1.00 69.92 C
|
| 281 |
+
ATOM 281 N GLU A 38 28.541 12.075 20.650 1.00 76.21 N
|
| 282 |
+
ATOM 282 O GLU A 38 25.387 13.603 20.160 1.00 75.06 O
|
| 283 |
+
ATOM 283 OE1 GLU A 38 25.065 8.426 21.757 1.00 64.14 O
|
| 284 |
+
ATOM 284 OE2 GLU A 38 26.780 7.130 21.292 1.00 61.61 O
|
| 285 |
+
ATOM 285 C CYS A 39 26.671 16.323 22.129 1.00 78.67 C
|
| 286 |
+
ATOM 286 CA CYS A 39 26.036 14.971 22.433 1.00 79.08 C
|
| 287 |
+
ATOM 287 CB CYS A 39 25.875 14.801 23.943 1.00 77.20 C
|
| 288 |
+
ATOM 288 N CYS A 39 26.833 13.883 21.877 1.00 79.03 N
|
| 289 |
+
ATOM 289 O CYS A 39 25.983 17.346 22.104 1.00 76.40 O
|
| 290 |
+
ATOM 290 SG CYS A 39 24.840 13.396 24.411 1.00 78.20 S
|
| 291 |
+
ATOM 291 C CYS A 40 28.450 17.934 20.194 1.00 77.73 C
|
| 292 |
+
ATOM 292 CA CYS A 40 28.671 17.553 21.652 1.00 78.64 C
|
| 293 |
+
ATOM 293 CB CYS A 40 30.169 17.486 21.949 1.00 76.01 C
|
| 294 |
+
ATOM 294 N CYS A 40 28.032 16.278 21.962 1.00 78.79 N
|
| 295 |
+
ATOM 295 O CYS A 40 28.208 19.101 19.883 1.00 74.27 O
|
| 296 |
+
ATOM 296 SG CYS A 40 31.034 19.050 21.680 1.00 71.95 S
|
| 297 |
+
ATOM 297 C PHE A 41 27.040 17.179 17.301 1.00 74.77 C
|
| 298 |
+
ATOM 298 CA PHE A 41 28.460 17.344 17.832 1.00 74.76 C
|
| 299 |
+
ATOM 299 CB PHE A 41 29.421 16.442 17.050 1.00 72.26 C
|
| 300 |
+
ATOM 300 CD1 PHE A 41 31.502 17.856 17.022 1.00 64.35 C
|
| 301 |
+
ATOM 301 CD2 PHE A 41 31.604 15.700 18.050 1.00 65.39 C
|
| 302 |
+
ATOM 302 CE1 PHE A 41 32.844 18.071 17.326 1.00 62.78 C
|
| 303 |
+
ATOM 303 CE2 PHE A 41 32.946 15.907 18.358 1.00 62.46 C
|
| 304 |
+
ATOM 304 CG PHE A 41 30.871 16.671 17.381 1.00 68.21 C
|
| 305 |
+
ATOM 305 CZ PHE A 41 33.564 17.092 17.994 1.00 61.09 C
|
| 306 |
+
ATOM 306 N PHE A 41 28.517 17.040 19.258 1.00 75.26 N
|
| 307 |
+
ATOM 307 O PHE A 41 26.716 17.675 16.220 1.00 72.05 O
|
| 308 |
+
ATOM 308 C ARG A 42 23.951 16.496 19.023 1.00 73.73 C
|
| 309 |
+
ATOM 309 CA ARG A 42 24.846 16.253 17.813 1.00 73.37 C
|
| 310 |
+
ATOM 310 CB ARG A 42 24.687 14.812 17.324 1.00 70.89 C
|
| 311 |
+
ATOM 311 CD ARG A 42 25.206 13.083 15.568 1.00 64.96 C
|
| 312 |
+
ATOM 312 CG ARG A 42 25.462 14.502 16.053 1.00 66.56 C
|
| 313 |
+
ATOM 313 CZ ARG A 42 26.015 11.583 13.777 1.00 59.03 C
|
| 314 |
+
ATOM 314 N ARG A 42 26.243 16.537 18.127 1.00 73.88 N
|
| 315 |
+
ATOM 315 NE ARG A 42 26.052 12.741 14.429 1.00 54.07 N
|
| 316 |
+
ATOM 316 NH1 ARG A 42 25.168 10.626 14.140 1.00 44.41 N
|
| 317 |
+
ATOM 317 NH2 ARG A 42 26.831 11.377 12.753 1.00 40.14 N
|
| 318 |
+
ATOM 318 O ARG A 42 24.429 16.520 20.159 1.00 71.04 O
|
| 319 |
+
ATOM 319 C SER A 43 21.542 15.946 20.716 1.00 75.39 C
|
| 320 |
+
ATOM 320 CA SER A 43 21.864 17.232 19.962 1.00 74.86 C
|
| 321 |
+
ATOM 321 CB SER A 43 20.572 17.871 19.452 1.00 72.22 C
|
| 322 |
+
ATOM 322 N SER A 43 22.783 16.981 18.858 1.00 75.42 N
|
| 323 |
+
ATOM 323 O SER A 43 21.395 14.884 20.107 1.00 72.36 O
|
| 324 |
+
ATOM 324 OG SER A 43 19.888 16.991 18.575 1.00 66.36 O
|
| 325 |
+
ATOM 325 C CYS A 44 20.122 15.320 23.777 1.00 77.80 C
|
| 326 |
+
ATOM 326 CA CYS A 44 21.305 14.908 22.908 1.00 77.88 C
|
| 327 |
+
ATOM 327 CB CYS A 44 22.469 14.463 23.794 1.00 75.22 C
|
| 328 |
+
ATOM 328 N CYS A 44 21.717 16.001 22.034 1.00 77.73 N
|
| 329 |
+
ATOM 329 O CYS A 44 20.091 16.434 24.301 1.00 75.17 O
|
| 330 |
+
ATOM 330 SG CYS A 44 23.508 13.190 23.044 1.00 72.21 S
|
| 331 |
+
ATOM 331 C ASP A 45 18.122 13.949 25.914 1.00 80.76 C
|
| 332 |
+
ATOM 332 CA ASP A 45 17.896 14.696 24.601 1.00 79.80 C
|
| 333 |
+
ATOM 333 CB ASP A 45 16.589 14.237 23.953 1.00 78.01 C
|
| 334 |
+
ATOM 334 CG ASP A 45 16.597 12.766 23.576 1.00 74.61 C
|
| 335 |
+
ATOM 335 N ASP A 45 19.017 14.502 23.686 1.00 79.86 N
|
| 336 |
+
ATOM 336 O ASP A 45 19.115 13.234 26.063 1.00 79.24 O
|
| 337 |
+
ATOM 337 OD1 ASP A 45 17.401 11.996 24.145 1.00 71.82 O
|
| 338 |
+
ATOM 338 OD2 ASP A 45 15.796 12.374 22.701 1.00 72.25 O
|
| 339 |
+
ATOM 339 C LEU A 46 17.543 12.104 28.190 1.00 83.03 C
|
| 340 |
+
ATOM 340 CA LEU A 46 17.485 13.626 28.255 1.00 82.24 C
|
| 341 |
+
ATOM 341 CB LEU A 46 16.322 14.066 29.149 1.00 79.99 C
|
| 342 |
+
ATOM 342 CD1 LEU A 46 15.100 15.824 30.452 1.00 68.77 C
|
| 343 |
+
ATOM 343 CD2 LEU A 46 17.599 15.926 30.251 1.00 69.35 C
|
| 344 |
+
ATOM 344 CG LEU A 46 16.299 15.541 29.553 1.00 74.17 C
|
| 345 |
+
ATOM 345 N LEU A 46 17.349 14.200 26.921 1.00 81.87 N
|
| 346 |
+
ATOM 346 O LEU A 46 18.230 11.469 28.994 1.00 82.15 O
|
| 347 |
+
ATOM 347 C ARG A 47 18.057 9.504 26.708 1.00 81.50 C
|
| 348 |
+
ATOM 348 CA ARG A 47 16.690 10.068 27.085 1.00 81.56 C
|
| 349 |
+
ATOM 349 CB ARG A 47 15.648 9.656 26.043 1.00 79.36 C
|
| 350 |
+
ATOM 350 CD ARG A 47 14.256 7.819 25.027 1.00 70.51 C
|
| 351 |
+
ATOM 351 CG ARG A 47 15.358 8.164 26.018 1.00 73.30 C
|
| 352 |
+
ATOM 352 CZ ARG A 47 13.016 5.811 24.291 1.00 62.94 C
|
| 353 |
+
ATOM 353 N ARG A 47 16.740 11.520 27.215 1.00 81.78 N
|
| 354 |
+
ATOM 354 NE ARG A 47 13.975 6.387 25.009 1.00 60.97 N
|
| 355 |
+
ATOM 355 NH1 ARG A 47 12.221 6.539 23.513 1.00 49.83 N
|
| 356 |
+
ATOM 356 NH2 ARG A 47 12.848 4.498 24.349 1.00 45.88 N
|
| 357 |
+
ATOM 357 O ARG A 47 18.482 8.482 27.247 1.00 79.42 O
|
| 358 |
+
ATOM 358 C ARG A 48 21.037 9.897 26.517 1.00 81.69 C
|
| 359 |
+
ATOM 359 CA ARG A 48 20.018 9.767 25.390 1.00 81.11 C
|
| 360 |
+
ATOM 360 CB ARG A 48 20.468 10.587 24.179 1.00 78.96 C
|
| 361 |
+
ATOM 361 CD ARG A 48 21.604 8.751 22.881 1.00 68.30 C
|
| 362 |
+
ATOM 362 CG ARG A 48 21.770 10.104 23.558 1.00 71.84 C
|
| 363 |
+
ATOM 363 CZ ARG A 48 23.034 7.110 21.708 1.00 61.42 C
|
| 364 |
+
ATOM 364 N ARG A 48 18.693 10.187 25.831 1.00 81.70 N
|
| 365 |
+
ATOM 365 NE ARG A 48 22.842 8.312 22.243 1.00 61.31 N
|
| 366 |
+
ATOM 366 NH1 ARG A 48 22.067 6.199 21.723 1.00 48.11 N
|
| 367 |
+
ATOM 367 NH2 ARG A 48 24.200 6.815 21.153 1.00 43.03 N
|
| 368 |
+
ATOM 368 O ARG A 48 21.875 9.013 26.709 1.00 80.04 O
|
| 369 |
+
ATOM 369 C LEU A 49 21.745 10.152 29.479 1.00 84.65 C
|
| 370 |
+
ATOM 370 CA LEU A 49 21.881 11.247 28.427 1.00 84.25 C
|
| 371 |
+
ATOM 371 CB LEU A 49 21.592 12.613 29.054 1.00 83.22 C
|
| 372 |
+
ATOM 372 CD1 LEU A 49 21.563 15.118 28.941 1.00 78.47 C
|
| 373 |
+
ATOM 373 CD2 LEU A 49 23.456 13.839 27.903 1.00 79.03 C
|
| 374 |
+
ATOM 374 CG LEU A 49 21.964 13.838 28.216 1.00 81.09 C
|
| 375 |
+
ATOM 375 N LEU A 49 20.985 11.001 27.302 1.00 84.11 N
|
| 376 |
+
ATOM 376 O LEU A 49 22.740 9.732 30.075 1.00 83.84 O
|
| 377 |
+
ATOM 377 C GLU A 50 20.986 7.316 30.475 1.00 85.22 C
|
| 378 |
+
ATOM 378 CA GLU A 50 20.255 8.614 30.807 1.00 85.26 C
|
| 379 |
+
ATOM 379 CB GLU A 50 18.751 8.356 30.924 1.00 83.62 C
|
| 380 |
+
ATOM 380 CD GLU A 50 16.859 7.358 32.294 1.00 76.15 C
|
| 381 |
+
ATOM 381 CG GLU A 50 18.362 7.527 32.140 1.00 78.41 C
|
| 382 |
+
ATOM 382 N GLU A 50 20.523 9.642 29.805 1.00 85.65 N
|
| 383 |
+
ATOM 383 O GLU A 50 21.322 6.540 31.373 1.00 83.72 O
|
| 384 |
+
ATOM 384 OE1 GLU A 50 16.102 7.806 31.402 1.00 72.33 O
|
| 385 |
+
ATOM 385 OE2 GLU A 50 16.434 6.774 33.315 1.00 70.77 O
|
| 386 |
+
ATOM 386 C MET A 51 23.362 5.810 29.259 1.00 81.33 C
|
| 387 |
+
ATOM 387 CA MET A 51 21.921 5.838 28.763 1.00 81.38 C
|
| 388 |
+
ATOM 388 CB MET A 51 21.890 5.704 27.239 1.00 79.75 C
|
| 389 |
+
ATOM 389 CE MET A 51 21.303 3.593 24.784 1.00 63.45 C
|
| 390 |
+
ATOM 390 CG MET A 51 20.496 5.498 26.669 1.00 74.70 C
|
| 391 |
+
ATOM 391 N MET A 51 21.247 7.063 29.184 1.00 82.00 N
|
| 392 |
+
ATOM 392 O MET A 51 23.992 4.751 29.294 1.00 79.14 O
|
| 393 |
+
ATOM 393 SD MET A 51 20.511 5.224 24.854 1.00 69.98 S
|
| 394 |
+
ATOM 394 C TYR A 52 25.276 7.019 31.640 1.00 83.42 C
|
| 395 |
+
ATOM 395 CA TYR A 52 25.217 7.031 30.117 1.00 83.05 C
|
| 396 |
+
ATOM 396 CB TYR A 52 25.871 8.308 29.580 1.00 82.12 C
|
| 397 |
+
ATOM 397 CD1 TYR A 52 27.405 7.689 27.671 1.00 79.27 C
|
| 398 |
+
ATOM 398 CD2 TYR A 52 25.324 8.743 27.156 1.00 79.62 C
|
| 399 |
+
ATOM 399 CE1 TYR A 52 27.719 7.632 26.317 1.00 78.95 C
|
| 400 |
+
ATOM 400 CE2 TYR A 52 25.627 8.691 25.799 1.00 79.24 C
|
| 401 |
+
ATOM 401 CG TYR A 52 26.206 8.246 28.109 1.00 81.24 C
|
| 402 |
+
ATOM 402 CZ TYR A 52 26.825 8.133 25.390 1.00 75.98 C
|
| 403 |
+
ATOM 403 N TYR A 52 23.840 6.924 29.647 1.00 82.93 N
|
| 404 |
+
ATOM 404 O TYR A 52 26.354 7.144 32.227 1.00 82.42 O
|
| 405 |
+
ATOM 405 OH TYR A 52 27.130 8.079 24.048 1.00 75.84 O
|
| 406 |
+
ATOM 406 C CYS A 53 24.440 5.481 34.320 1.00 85.56 C
|
| 407 |
+
ATOM 407 CA CYS A 53 24.095 6.888 33.845 1.00 85.86 C
|
| 408 |
+
ATOM 408 CB CYS A 53 22.709 7.282 34.353 1.00 84.25 C
|
| 409 |
+
ATOM 409 N CYS A 53 24.151 6.975 32.390 1.00 85.28 N
|
| 410 |
+
ATOM 410 O CYS A 53 24.112 4.499 33.653 1.00 84.26 O
|
| 411 |
+
ATOM 411 SG CYS A 53 22.186 8.932 33.835 1.00 83.06 S
|
| 412 |
+
ATOM 412 C ALA A 54 24.151 3.380 36.488 1.00 84.00 C
|
| 413 |
+
ATOM 413 CA ALA A 54 25.462 4.056 36.097 1.00 83.96 C
|
| 414 |
+
ATOM 414 CB ALA A 54 26.354 4.231 37.323 1.00 81.99 C
|
| 415 |
+
ATOM 415 N ALA A 54 25.217 5.346 35.457 1.00 83.56 N
|
| 416 |
+
ATOM 416 O ALA A 54 23.153 4.055 36.753 1.00 83.01 O
|
| 417 |
+
ATOM 417 C PRO A 55 22.466 1.508 38.307 1.00 83.95 C
|
| 418 |
+
ATOM 418 CA PRO A 55 22.787 1.305 36.828 1.00 83.39 C
|
| 419 |
+
ATOM 419 CB PRO A 55 23.135 -0.156 36.539 1.00 81.72 C
|
| 420 |
+
ATOM 420 CD PRO A 55 25.021 1.270 35.970 1.00 80.24 C
|
| 421 |
+
ATOM 421 CG PRO A 55 24.433 -0.101 35.800 1.00 79.47 C
|
| 422 |
+
ATOM 422 N PRO A 55 23.989 2.029 36.405 1.00 83.33 N
|
| 423 |
+
ATOM 423 O PRO A 55 23.351 1.855 39.093 1.00 83.12 O
|
| 424 |
+
ATOM 424 C LEU A 56 21.211 0.429 40.871 1.00 75.04 C
|
| 425 |
+
ATOM 425 CA LEU A 56 20.690 1.608 40.056 1.00 76.91 C
|
| 426 |
+
ATOM 426 CB LEU A 56 19.162 1.663 40.137 1.00 71.38 C
|
| 427 |
+
ATOM 427 CD1 LEU A 56 16.998 2.727 39.448 1.00 63.46 C
|
| 428 |
+
ATOM 428 CD2 LEU A 56 18.787 4.113 40.532 1.00 64.52 C
|
| 429 |
+
ATOM 429 CG LEU A 56 18.501 2.936 39.606 1.00 66.94 C
|
| 430 |
+
ATOM 430 N LEU A 56 21.124 1.512 38.666 1.00 76.96 N
|
| 431 |
+
ATOM 431 O LEU A 56 21.326 -0.686 40.356 1.00 71.89 O
|
| 432 |
+
TER 432 LEU A 56
|
| 433 |
+
END
|
1imx/1imx_protein_processed_fix.pdb
ADDED
|
@@ -0,0 +1,833 @@
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| 1 |
+
ATOM 1 C GLU A 3 22.290 22.034 21.238 1.00 0.00 C
|
| 2 |
+
ATOM 2 CA GLU A 3 21.763 23.360 20.702 1.00 0.00 C
|
| 3 |
+
ATOM 3 CB GLU A 3 20.574 23.829 21.544 1.00 0.00 C
|
| 4 |
+
ATOM 4 CD GLU A 3 21.855 25.450 23.005 1.00 0.00 C
|
| 5 |
+
ATOM 5 CG GLU A 3 20.929 24.248 22.961 1.00 0.00 C
|
| 6 |
+
ATOM 6 N GLU A 3 21.345 23.186 19.281 1.00 0.00 N
|
| 7 |
+
ATOM 7 O GLU A 3 21.547 21.053 21.341 1.00 0.00 O
|
| 8 |
+
ATOM 8 OE1 GLU A 3 23.016 25.333 22.555 1.00 0.00 O
|
| 9 |
+
ATOM 9 OE2 GLU A 3 21.417 26.516 23.491 1.00 0.00 O
|
| 10 |
+
ATOM 10 HA GLU A 3 22.463 24.029 20.752 1.00 0.00 H
|
| 11 |
+
ATOM 11 HB2 GLU A 3 20.150 24.577 21.095 1.00 0.00 H
|
| 12 |
+
ATOM 12 HB3 GLU A 3 19.920 23.114 21.585 1.00 0.00 H
|
| 13 |
+
ATOM 13 HG2 GLU A 3 20.115 24.454 23.446 1.00 0.00 H
|
| 14 |
+
ATOM 14 HG3 GLU A 3 21.351 23.503 23.418 1.00 0.00 H
|
| 15 |
+
ATOM 15 C THR A 4 24.819 21.025 23.459 1.00 0.00 C
|
| 16 |
+
ATOM 16 CA THR A 4 24.198 20.790 22.081 1.00 0.00 C
|
| 17 |
+
ATOM 17 CB THR A 4 25.302 20.275 21.124 1.00 0.00 C
|
| 18 |
+
ATOM 18 CG2 THR A 4 24.759 20.119 19.705 1.00 0.00 C
|
| 19 |
+
ATOM 19 N THR A 4 23.577 22.006 21.570 1.00 0.00 N
|
| 20 |
+
ATOM 20 O THR A 4 24.815 22.142 23.979 1.00 0.00 O
|
| 21 |
+
ATOM 21 OG1 THR A 4 26.390 21.207 21.103 1.00 0.00 O
|
| 22 |
+
ATOM 22 H THR A 4 24.107 22.680 21.507 1.00 0.00 H
|
| 23 |
+
ATOM 23 HA THR A 4 23.495 20.125 22.149 1.00 0.00 H
|
| 24 |
+
ATOM 24 HB THR A 4 25.605 19.411 21.444 1.00 0.00 H
|
| 25 |
+
ATOM 25 HG1 THR A 4 26.888 21.042 20.447 1.00 0.00 H
|
| 26 |
+
ATOM 26 HG21 THR A 4 25.464 19.796 19.122 1.00 0.00 H
|
| 27 |
+
ATOM 27 HG22 THR A 4 24.026 19.484 19.707 1.00 0.00 H
|
| 28 |
+
ATOM 28 HG23 THR A 4 24.442 20.977 19.383 1.00 0.00 H
|
| 29 |
+
ATOM 29 C LEU A 5 27.440 19.652 25.278 1.00 0.00 C
|
| 30 |
+
ATOM 30 CA LEU A 5 25.973 20.038 25.363 1.00 0.00 C
|
| 31 |
+
ATOM 31 CB LEU A 5 25.267 19.090 26.330 1.00 0.00 C
|
| 32 |
+
ATOM 32 CD1 LEU A 5 23.208 18.236 27.457 1.00 0.00 C
|
| 33 |
+
ATOM 33 CD2 LEU A 5 23.837 20.660 27.606 1.00 0.00 C
|
| 34 |
+
ATOM 34 CG LEU A 5 23.833 19.428 26.732 1.00 0.00 C
|
| 35 |
+
ATOM 35 N LEU A 5 25.352 19.960 24.043 1.00 0.00 N
|
| 36 |
+
ATOM 36 O LEU A 5 27.760 18.511 24.968 1.00 0.00 O
|
| 37 |
+
ATOM 37 H LEU A 5 25.365 19.176 23.690 1.00 0.00 H
|
| 38 |
+
ATOM 38 HA LEU A 5 25.896 20.950 25.684 1.00 0.00 H
|
| 39 |
+
ATOM 39 HB2 LEU A 5 25.265 18.205 25.933 1.00 0.00 H
|
| 40 |
+
ATOM 40 HB3 LEU A 5 25.800 19.037 27.139 1.00 0.00 H
|
| 41 |
+
ATOM 41 HG LEU A 5 23.300 19.613 25.943 1.00 0.00 H
|
| 42 |
+
ATOM 42 HD11 LEU A 5 22.297 18.453 27.711 1.00 0.00 H
|
| 43 |
+
ATOM 43 HD12 LEU A 5 23.204 17.465 26.869 1.00 0.00 H
|
| 44 |
+
ATOM 44 HD13 LEU A 5 23.726 18.033 28.252 1.00 0.00 H
|
| 45 |
+
ATOM 45 HD21 LEU A 5 22.927 20.878 27.863 1.00 0.00 H
|
| 46 |
+
ATOM 46 HD22 LEU A 5 24.366 20.491 28.401 1.00 0.00 H
|
| 47 |
+
ATOM 47 HD23 LEU A 5 24.220 21.404 27.115 1.00 0.00 H
|
| 48 |
+
ATOM 48 C CYS A 6 30.466 20.794 26.775 1.00 0.00 C
|
| 49 |
+
ATOM 49 CA CYS A 6 29.754 20.318 25.518 1.00 0.00 C
|
| 50 |
+
ATOM 50 CB CYS A 6 30.390 21.014 24.318 1.00 0.00 C
|
| 51 |
+
ATOM 51 N CYS A 6 28.325 20.596 25.571 1.00 0.00 N
|
| 52 |
+
ATOM 52 O CYS A 6 29.958 21.639 27.503 1.00 0.00 O
|
| 53 |
+
ATOM 53 SG CYS A 6 29.722 20.565 22.681 1.00 0.00 S
|
| 54 |
+
ATOM 54 H CYS A 6 28.121 21.399 25.801 1.00 0.00 H
|
| 55 |
+
ATOM 55 HA CYS A 6 29.850 19.356 25.441 1.00 0.00 H
|
| 56 |
+
ATOM 56 HB2 CYS A 6 30.293 21.972 24.435 1.00 0.00 H
|
| 57 |
+
ATOM 57 HB3 CYS A 6 31.341 20.822 24.323 1.00 0.00 H
|
| 58 |
+
ATOM 58 C GLY A 7 31.727 20.660 29.494 1.00 0.00 C
|
| 59 |
+
ATOM 59 CA GLY A 7 32.445 20.648 28.160 1.00 0.00 C
|
| 60 |
+
ATOM 60 N GLY A 7 31.653 20.245 27.012 1.00 0.00 N
|
| 61 |
+
ATOM 61 O GLY A 7 31.070 19.688 29.858 1.00 0.00 O
|
| 62 |
+
ATOM 62 H GLY A 7 32.014 19.639 26.520 1.00 0.00 H
|
| 63 |
+
ATOM 63 HA2 GLY A 7 33.208 20.052 28.229 1.00 0.00 H
|
| 64 |
+
ATOM 64 HA3 GLY A 7 32.794 21.538 27.993 1.00 0.00 H
|
| 65 |
+
ATOM 65 C ALA A 8 29.720 21.775 31.502 1.00 0.00 C
|
| 66 |
+
ATOM 66 CA ALA A 8 31.240 21.895 31.539 1.00 0.00 C
|
| 67 |
+
ATOM 67 CB ALA A 8 31.636 23.226 32.172 1.00 0.00 C
|
| 68 |
+
ATOM 68 N ALA A 8 31.859 21.763 30.227 1.00 0.00 N
|
| 69 |
+
ATOM 69 O ALA A 8 29.117 21.255 32.440 1.00 0.00 O
|
| 70 |
+
ATOM 70 H ALA A 8 32.309 22.452 29.977 1.00 0.00 H
|
| 71 |
+
ATOM 71 HA ALA A 8 31.568 21.156 32.075 1.00 0.00 H
|
| 72 |
+
ATOM 72 HB1 ALA A 8 31.220 23.306 33.045 1.00 0.00 H
|
| 73 |
+
ATOM 73 HB2 ALA A 8 32.600 23.264 32.269 1.00 0.00 H
|
| 74 |
+
ATOM 74 HB3 ALA A 8 31.340 23.955 31.605 1.00 0.00 H
|
| 75 |
+
ATOM 75 C GLU A 9 27.196 20.741 30.267 1.00 0.00 C
|
| 76 |
+
ATOM 76 CA GLU A 9 27.648 22.195 30.309 1.00 0.00 C
|
| 77 |
+
ATOM 77 CB GLU A 9 27.170 22.921 29.044 1.00 0.00 C
|
| 78 |
+
ATOM 78 CD GLU A 9 26.747 25.128 27.865 1.00 0.00 C
|
| 79 |
+
ATOM 79 CG GLU A 9 27.153 24.436 29.162 1.00 0.00 C
|
| 80 |
+
ATOM 80 N GLU A 9 29.103 22.272 30.432 1.00 0.00 N
|
| 81 |
+
ATOM 81 O GLU A 9 26.156 20.387 30.827 1.00 0.00 O
|
| 82 |
+
ATOM 82 OE1 GLU A 9 25.691 24.772 27.288 1.00 0.00 O
|
| 83 |
+
ATOM 83 OE2 GLU A 9 27.486 26.037 27.427 1.00 0.00 O
|
| 84 |
+
ATOM 84 H GLU A 9 29.503 22.654 29.773 1.00 0.00 H
|
| 85 |
+
ATOM 85 HA GLU A 9 27.257 22.628 31.084 1.00 0.00 H
|
| 86 |
+
ATOM 86 HB2 GLU A 9 27.745 22.671 28.304 1.00 0.00 H
|
| 87 |
+
ATOM 87 HB3 GLU A 9 26.276 22.614 28.826 1.00 0.00 H
|
| 88 |
+
ATOM 88 HG2 GLU A 9 26.539 24.694 29.867 1.00 0.00 H
|
| 89 |
+
ATOM 89 HG3 GLU A 9 28.034 24.745 29.426 1.00 0.00 H
|
| 90 |
+
ATOM 90 C LEU A 10 27.833 17.797 30.805 1.00 0.00 C
|
| 91 |
+
ATOM 91 CA LEU A 10 27.688 18.489 29.464 1.00 0.00 C
|
| 92 |
+
ATOM 92 CB LEU A 10 28.625 17.834 28.439 1.00 0.00 C
|
| 93 |
+
ATOM 93 CD1 LEU A 10 27.070 15.981 27.806 1.00 0.00 C
|
| 94 |
+
ATOM 94 CD2 LEU A 10 29.503 15.836 27.210 1.00 0.00 C
|
| 95 |
+
ATOM 95 CG LEU A 10 28.493 16.318 28.247 1.00 0.00 C
|
| 96 |
+
ATOM 96 N LEU A 10 27.988 19.906 29.601 1.00 0.00 N
|
| 97 |
+
ATOM 97 O LEU A 10 27.012 16.967 31.162 1.00 0.00 O
|
| 98 |
+
ATOM 98 H LEU A 10 28.717 20.149 29.215 1.00 0.00 H
|
| 99 |
+
ATOM 99 HA LEU A 10 26.774 18.398 29.152 1.00 0.00 H
|
| 100 |
+
ATOM 100 HB2 LEU A 10 28.479 18.261 27.580 1.00 0.00 H
|
| 101 |
+
ATOM 101 HB3 LEU A 10 29.539 18.027 28.699 1.00 0.00 H
|
| 102 |
+
ATOM 102 HG LEU A 10 28.676 15.868 29.087 1.00 0.00 H
|
| 103 |
+
ATOM 103 HD11 LEU A 10 26.987 15.022 27.685 1.00 0.00 H
|
| 104 |
+
ATOM 104 HD12 LEU A 10 26.442 16.276 28.484 1.00 0.00 H
|
| 105 |
+
ATOM 105 HD13 LEU A 10 26.876 16.430 26.969 1.00 0.00 H
|
| 106 |
+
ATOM 106 HD21 LEU A 10 29.415 14.877 27.093 1.00 0.00 H
|
| 107 |
+
ATOM 107 HD22 LEU A 10 29.336 16.281 26.364 1.00 0.00 H
|
| 108 |
+
ATOM 108 HD23 LEU A 10 30.401 16.043 27.512 1.00 0.00 H
|
| 109 |
+
ATOM 109 C VAL A 11 28.022 17.975 33.830 1.00 0.00 C
|
| 110 |
+
ATOM 110 CA VAL A 11 29.112 17.550 32.852 1.00 0.00 C
|
| 111 |
+
ATOM 111 CB VAL A 11 30.497 17.947 33.409 1.00 0.00 C
|
| 112 |
+
ATOM 112 CG1 VAL A 11 30.688 17.361 34.802 1.00 0.00 C
|
| 113 |
+
ATOM 113 CG2 VAL A 11 31.590 17.425 32.478 1.00 0.00 C
|
| 114 |
+
ATOM 114 N VAL A 11 28.881 18.145 31.544 1.00 0.00 N
|
| 115 |
+
ATOM 115 O VAL A 11 27.551 17.152 34.623 1.00 0.00 O
|
| 116 |
+
ATOM 116 H VAL A 11 29.470 18.724 31.305 1.00 0.00 H
|
| 117 |
+
ATOM 117 HA VAL A 11 29.088 16.586 32.747 1.00 0.00 H
|
| 118 |
+
ATOM 118 HB VAL A 11 30.552 18.914 33.464 1.00 0.00 H
|
| 119 |
+
ATOM 119 HG11 VAL A 11 31.560 17.615 35.143 1.00 0.00 H
|
| 120 |
+
ATOM 120 HG12 VAL A 11 29.998 17.700 35.393 1.00 0.00 H
|
| 121 |
+
ATOM 121 HG13 VAL A 11 30.628 16.394 34.757 1.00 0.00 H
|
| 122 |
+
ATOM 122 HG21 VAL A 11 32.460 17.674 32.828 1.00 0.00 H
|
| 123 |
+
ATOM 123 HG22 VAL A 11 31.531 16.459 32.419 1.00 0.00 H
|
| 124 |
+
ATOM 124 HG23 VAL A 11 31.475 17.810 31.595 1.00 0.00 H
|
| 125 |
+
ATOM 125 C ASP A 12 25.275 18.943 34.378 1.00 0.00 C
|
| 126 |
+
ATOM 126 CA ASP A 12 26.545 19.750 34.644 1.00 0.00 C
|
| 127 |
+
ATOM 127 CB ASP A 12 26.199 21.225 34.361 1.00 0.00 C
|
| 128 |
+
ATOM 128 CG ASP A 12 27.135 22.216 35.041 1.00 0.00 C
|
| 129 |
+
ATOM 129 N ASP A 12 27.617 19.246 33.773 1.00 0.00 N
|
| 130 |
+
ATOM 130 O ASP A 12 24.578 18.538 35.304 1.00 0.00 O
|
| 131 |
+
ATOM 131 OD1 ASP A 12 27.539 21.989 36.197 1.00 0.00 O
|
| 132 |
+
ATOM 132 OD2 ASP A 12 27.433 23.256 34.416 1.00 0.00 O
|
| 133 |
+
ATOM 133 H ASP A 12 27.948 19.833 33.239 1.00 0.00 H
|
| 134 |
+
ATOM 134 HA ASP A 12 26.859 19.667 35.558 1.00 0.00 H
|
| 135 |
+
ATOM 135 HB2 ASP A 12 26.222 21.376 33.403 1.00 0.00 H
|
| 136 |
+
ATOM 136 HB3 ASP A 12 25.290 21.398 34.654 1.00 0.00 H
|
| 137 |
+
ATOM 137 C ALA A 13 23.801 16.566 33.268 1.00 0.00 C
|
| 138 |
+
ATOM 138 CA ALA A 13 23.758 17.986 32.739 1.00 0.00 C
|
| 139 |
+
ATOM 139 CB ALA A 13 23.572 17.971 31.210 1.00 0.00 C
|
| 140 |
+
ATOM 140 N ALA A 13 24.965 18.729 33.104 1.00 0.00 N
|
| 141 |
+
ATOM 141 O ALA A 13 22.814 16.064 33.792 1.00 0.00 O
|
| 142 |
+
ATOM 142 H ALA A 13 25.435 19.002 32.438 1.00 0.00 H
|
| 143 |
+
ATOM 143 HA ALA A 13 23.003 18.439 33.146 1.00 0.00 H
|
| 144 |
+
ATOM 144 HB1 ALA A 13 22.769 17.475 30.986 1.00 0.00 H
|
| 145 |
+
ATOM 145 HB2 ALA A 13 23.491 18.881 30.885 1.00 0.00 H
|
| 146 |
+
ATOM 146 HB3 ALA A 13 24.339 17.547 30.795 1.00 0.00 H
|
| 147 |
+
ATOM 147 C LEU A 14 24.970 14.472 35.133 1.00 0.00 C
|
| 148 |
+
ATOM 148 CA LEU A 14 25.086 14.548 33.618 1.00 0.00 C
|
| 149 |
+
ATOM 149 CB LEU A 14 26.422 13.961 33.171 1.00 0.00 C
|
| 150 |
+
ATOM 150 CD1 LEU A 14 27.904 13.344 31.265 1.00 0.00 C
|
| 151 |
+
ATOM 151 CD2 LEU A 14 25.559 12.447 31.384 1.00 0.00 C
|
| 152 |
+
ATOM 152 CG LEU A 14 26.467 13.635 31.678 1.00 0.00 C
|
| 153 |
+
ATOM 153 N LEU A 14 24.949 15.913 33.134 1.00 0.00 N
|
| 154 |
+
ATOM 154 O LEU A 14 24.328 13.566 35.662 1.00 0.00 O
|
| 155 |
+
ATOM 155 H LEU A 14 25.655 16.240 32.768 1.00 0.00 H
|
| 156 |
+
ATOM 156 HA LEU A 14 24.360 14.029 33.237 1.00 0.00 H
|
| 157 |
+
ATOM 157 HB2 LEU A 14 27.131 14.589 33.380 1.00 0.00 H
|
| 158 |
+
ATOM 158 HB3 LEU A 14 26.600 13.153 33.678 1.00 0.00 H
|
| 159 |
+
ATOM 159 HG LEU A 14 26.148 14.394 31.165 1.00 0.00 H
|
| 160 |
+
ATOM 160 HD11 LEU A 14 27.933 13.137 30.318 1.00 0.00 H
|
| 161 |
+
ATOM 161 HD12 LEU A 14 28.456 14.122 31.443 1.00 0.00 H
|
| 162 |
+
ATOM 162 HD13 LEU A 14 28.240 12.588 31.771 1.00 0.00 H
|
| 163 |
+
ATOM 163 HD21 LEU A 14 25.590 12.243 30.436 1.00 0.00 H
|
| 164 |
+
ATOM 164 HD22 LEU A 14 25.860 11.676 31.890 1.00 0.00 H
|
| 165 |
+
ATOM 165 HD23 LEU A 14 24.649 12.665 31.638 1.00 0.00 H
|
| 166 |
+
ATOM 166 C GLN A 15 24.092 15.594 37.756 1.00 0.00 C
|
| 167 |
+
ATOM 167 CA GLN A 15 25.530 15.394 37.296 1.00 0.00 C
|
| 168 |
+
ATOM 168 CB GLN A 15 26.433 16.479 37.902 1.00 0.00 C
|
| 169 |
+
ATOM 169 CD GLN A 15 28.806 17.317 38.255 1.00 0.00 C
|
| 170 |
+
ATOM 170 CG GLN A 15 27.904 16.332 37.526 1.00 0.00 C
|
| 171 |
+
ATOM 171 N GLN A 15 25.599 15.408 35.835 1.00 0.00 N
|
| 172 |
+
ATOM 172 NE2 GLN A 15 28.984 18.495 37.677 1.00 0.00 N
|
| 173 |
+
ATOM 173 O GLN A 15 23.660 15.000 38.737 1.00 0.00 O
|
| 174 |
+
ATOM 174 OE1 GLN A 15 29.329 17.021 39.327 1.00 0.00 O
|
| 175 |
+
ATOM 175 H GLN A 15 26.062 16.048 35.496 1.00 0.00 H
|
| 176 |
+
ATOM 176 HA GLN A 15 25.845 14.530 37.604 1.00 0.00 H
|
| 177 |
+
ATOM 177 HB2 GLN A 15 26.119 17.350 37.612 1.00 0.00 H
|
| 178 |
+
ATOM 178 HB3 GLN A 15 26.350 16.455 38.868 1.00 0.00 H
|
| 179 |
+
ATOM 179 HG2 GLN A 15 28.194 15.428 37.724 1.00 0.00 H
|
| 180 |
+
ATOM 180 HG3 GLN A 15 28.002 16.458 36.569 1.00 0.00 H
|
| 181 |
+
ATOM 181 HE21 GLN A 15 28.602 18.668 36.926 1.00 0.00 H
|
| 182 |
+
ATOM 182 HE22 GLN A 15 29.482 19.087 38.053 1.00 0.00 H
|
| 183 |
+
ATOM 183 C PHE A 16 21.060 15.477 37.109 1.00 0.00 C
|
| 184 |
+
ATOM 184 CA PHE A 16 21.957 16.675 37.412 1.00 0.00 C
|
| 185 |
+
ATOM 185 CB PHE A 16 21.413 17.895 36.672 1.00 0.00 C
|
| 186 |
+
ATOM 186 CD1 PHE A 16 19.769 18.915 38.272 1.00 0.00 C
|
| 187 |
+
ATOM 187 CD2 PHE A 16 18.927 17.902 36.270 1.00 0.00 C
|
| 188 |
+
ATOM 188 CE1 PHE A 16 18.464 19.217 38.678 1.00 0.00 C
|
| 189 |
+
ATOM 189 CE2 PHE A 16 17.617 18.195 36.660 1.00 0.00 C
|
| 190 |
+
ATOM 190 CG PHE A 16 20.010 18.257 37.071 1.00 0.00 C
|
| 191 |
+
ATOM 191 CZ PHE A 16 17.385 18.856 37.869 1.00 0.00 C
|
| 192 |
+
ATOM 192 N PHE A 16 23.345 16.425 37.042 1.00 0.00 N
|
| 193 |
+
ATOM 193 O PHE A 16 20.275 15.039 37.960 1.00 0.00 O
|
| 194 |
+
ATOM 194 H PHE A 16 23.618 16.851 36.346 1.00 0.00 H
|
| 195 |
+
ATOM 195 HA PHE A 16 21.949 16.835 38.369 1.00 0.00 H
|
| 196 |
+
ATOM 196 HB2 PHE A 16 21.995 18.653 36.839 1.00 0.00 H
|
| 197 |
+
ATOM 197 HB3 PHE A 16 21.437 17.723 35.718 1.00 0.00 H
|
| 198 |
+
ATOM 198 HD1 PHE A 16 20.485 19.158 38.813 1.00 0.00 H
|
| 199 |
+
ATOM 199 HD2 PHE A 16 19.078 17.464 35.464 1.00 0.00 H
|
| 200 |
+
ATOM 200 HE1 PHE A 16 18.316 19.657 39.484 1.00 0.00 H
|
| 201 |
+
ATOM 201 HE2 PHE A 16 16.903 17.951 36.117 1.00 0.00 H
|
| 202 |
+
ATOM 202 HZ PHE A 16 16.516 19.055 38.134 1.00 0.00 H
|
| 203 |
+
ATOM 203 C VAL A 17 20.721 12.504 36.183 1.00 0.00 C
|
| 204 |
+
ATOM 204 CA VAL A 17 20.361 13.811 35.478 1.00 0.00 C
|
| 205 |
+
ATOM 205 CB VAL A 17 20.462 13.592 33.943 1.00 0.00 C
|
| 206 |
+
ATOM 206 CG1 VAL A 17 19.797 12.278 33.543 1.00 0.00 C
|
| 207 |
+
ATOM 207 CG2 VAL A 17 19.809 14.749 33.220 1.00 0.00 C
|
| 208 |
+
ATOM 208 N VAL A 17 21.175 14.948 35.894 1.00 0.00 N
|
| 209 |
+
ATOM 209 O VAL A 17 19.843 11.718 36.548 1.00 0.00 O
|
| 210 |
+
ATOM 210 H VAL A 17 21.721 15.234 35.294 1.00 0.00 H
|
| 211 |
+
ATOM 211 HA VAL A 17 19.454 14.040 35.733 1.00 0.00 H
|
| 212 |
+
ATOM 212 HB VAL A 17 21.398 13.547 33.694 1.00 0.00 H
|
| 213 |
+
ATOM 213 HG11 VAL A 17 19.869 12.158 32.583 1.00 0.00 H
|
| 214 |
+
ATOM 214 HG12 VAL A 17 20.238 11.541 33.995 1.00 0.00 H
|
| 215 |
+
ATOM 215 HG13 VAL A 17 18.861 12.299 33.796 1.00 0.00 H
|
| 216 |
+
ATOM 216 HG21 VAL A 17 19.873 14.610 32.262 1.00 0.00 H
|
| 217 |
+
ATOM 217 HG22 VAL A 17 18.875 14.805 33.476 1.00 0.00 H
|
| 218 |
+
ATOM 218 HG23 VAL A 17 20.259 15.575 33.457 1.00 0.00 H
|
| 219 |
+
ATOM 219 C CYS A 18 22.367 11.045 38.544 1.00 0.00 C
|
| 220 |
+
ATOM 220 CA CYS A 18 22.420 11.024 37.020 1.00 0.00 C
|
| 221 |
+
ATOM 221 CB CYS A 18 23.819 10.655 36.546 1.00 0.00 C
|
| 222 |
+
ATOM 222 N CYS A 18 22.008 12.269 36.393 1.00 0.00 N
|
| 223 |
+
ATOM 223 O CYS A 18 22.364 9.994 39.186 1.00 0.00 O
|
| 224 |
+
ATOM 224 SG CYS A 18 23.954 10.474 34.742 1.00 0.00 S
|
| 225 |
+
ATOM 225 H CYS A 18 22.647 12.805 36.185 1.00 0.00 H
|
| 226 |
+
ATOM 226 HA CYS A 18 21.777 10.352 36.745 1.00 0.00 H
|
| 227 |
+
ATOM 227 HB2 CYS A 18 24.443 11.336 36.842 1.00 0.00 H
|
| 228 |
+
ATOM 228 HB3 CYS A 18 24.086 9.823 36.968 1.00 0.00 H
|
| 229 |
+
ATOM 229 C GLY A 19 23.499 11.779 41.219 1.00 0.00 C
|
| 230 |
+
ATOM 230 CA GLY A 19 22.264 12.358 40.563 1.00 0.00 C
|
| 231 |
+
ATOM 231 N GLY A 19 22.318 12.240 39.118 1.00 0.00 N
|
| 232 |
+
ATOM 232 O GLY A 19 24.613 12.222 40.945 1.00 0.00 O
|
| 233 |
+
ATOM 233 H GLY A 19 22.315 12.987 38.692 1.00 0.00 H
|
| 234 |
+
ATOM 234 HA2 GLY A 19 22.175 13.292 40.808 1.00 0.00 H
|
| 235 |
+
ATOM 235 HA3 GLY A 19 21.476 11.901 40.896 1.00 0.00 H
|
| 236 |
+
ATOM 236 C ASP A 20 24.964 8.897 42.099 1.00 0.00 C
|
| 237 |
+
ATOM 237 CA ASP A 20 24.420 10.149 42.779 1.00 0.00 C
|
| 238 |
+
ATOM 238 CB ASP A 20 23.998 9.806 44.206 1.00 0.00 C
|
| 239 |
+
ATOM 239 CG ASP A 20 23.478 11.010 44.958 1.00 0.00 C
|
| 240 |
+
ATOM 240 N ASP A 20 23.308 10.778 42.074 1.00 0.00 N
|
| 241 |
+
ATOM 241 O ASP A 20 25.958 8.326 42.546 1.00 0.00 O
|
| 242 |
+
ATOM 242 OD1 ASP A 20 24.218 12.012 45.051 1.00 0.00 O
|
| 243 |
+
ATOM 243 OD2 ASP A 20 22.333 10.955 45.456 1.00 0.00 O
|
| 244 |
+
ATOM 244 H ASP A 20 22.537 10.447 42.260 1.00 0.00 H
|
| 245 |
+
ATOM 245 HA ASP A 20 25.140 10.798 42.773 1.00 0.00 H
|
| 246 |
+
ATOM 246 HB2 ASP A 20 23.311 9.121 44.182 1.00 0.00 H
|
| 247 |
+
ATOM 247 HB3 ASP A 20 24.755 9.432 44.683 1.00 0.00 H
|
| 248 |
+
ATOM 248 C ARG A 21 26.133 7.394 39.653 1.00 0.00 C
|
| 249 |
+
ATOM 249 CA ARG A 21 24.755 7.286 40.295 1.00 0.00 C
|
| 250 |
+
ATOM 250 CB ARG A 21 23.742 6.932 39.206 1.00 0.00 C
|
| 251 |
+
ATOM 251 CD ARG A 21 21.509 6.039 38.564 1.00 0.00 C
|
| 252 |
+
ATOM 252 CG ARG A 21 22.478 6.264 39.713 1.00 0.00 C
|
| 253 |
+
ATOM 253 CZ ARG A 21 20.263 7.419 36.940 1.00 0.00 C
|
| 254 |
+
ATOM 254 N ARG A 21 24.320 8.474 41.018 1.00 0.00 N
|
| 255 |
+
ATOM 255 NE ARG A 21 20.983 7.301 38.052 1.00 0.00 N
|
| 256 |
+
ATOM 256 NH1 ARG A 21 19.982 6.350 36.209 1.00 0.00 N
|
| 257 |
+
ATOM 257 NH2 ARG A 21 19.809 8.610 36.566 1.00 0.00 N
|
| 258 |
+
ATOM 258 O ARG A 21 26.879 6.417 39.611 1.00 0.00 O
|
| 259 |
+
ATOM 259 H ARG A 21 23.628 8.861 40.686 1.00 0.00 H
|
| 260 |
+
ATOM 260 HA ARG A 21 24.815 6.592 40.970 1.00 0.00 H
|
| 261 |
+
ATOM 261 HB2 ARG A 21 23.498 7.742 38.732 1.00 0.00 H
|
| 262 |
+
ATOM 262 HB3 ARG A 21 24.168 6.345 38.563 1.00 0.00 H
|
| 263 |
+
ATOM 263 HG2 ARG A 21 22.697 5.417 40.131 1.00 0.00 H
|
| 264 |
+
ATOM 264 HG3 ARG A 21 22.062 6.817 40.393 1.00 0.00 H
|
| 265 |
+
ATOM 265 HD2 ARG A 21 21.958 5.561 37.850 1.00 0.00 H
|
| 266 |
+
ATOM 266 HD3 ARG A 21 20.776 5.479 38.863 1.00 0.00 H
|
| 267 |
+
ATOM 267 HE ARG A 21 21.150 8.016 38.500 1.00 0.00 H
|
| 268 |
+
ATOM 268 HH11 ARG A 21 20.265 5.576 36.453 1.00 0.00 H
|
| 269 |
+
ATOM 269 HH12 ARG A 21 19.516 6.431 35.491 1.00 0.00 H
|
| 270 |
+
ATOM 270 HH21 ARG A 21 19.981 9.305 37.043 1.00 0.00 H
|
| 271 |
+
ATOM 271 HH22 ARG A 21 19.343 8.686 35.847 1.00 0.00 H
|
| 272 |
+
ATOM 272 C GLY A 22 27.475 8.526 37.010 1.00 0.00 C
|
| 273 |
+
ATOM 273 CA GLY A 22 27.755 8.727 38.488 1.00 0.00 C
|
| 274 |
+
ATOM 274 N GLY A 22 26.478 8.577 39.163 1.00 0.00 N
|
| 275 |
+
ATOM 275 O GLY A 22 26.378 8.104 36.650 1.00 0.00 O
|
| 276 |
+
ATOM 276 H GLY A 22 25.999 9.290 39.209 1.00 0.00 H
|
| 277 |
+
ATOM 277 HA2 GLY A 22 28.134 9.605 38.653 1.00 0.00 H
|
| 278 |
+
ATOM 278 HA3 GLY A 22 28.397 8.076 38.811 1.00 0.00 H
|
| 279 |
+
ATOM 279 C PHE A 23 29.534 8.346 33.986 1.00 0.00 C
|
| 280 |
+
ATOM 280 CA PHE A 23 28.249 8.684 34.717 1.00 0.00 C
|
| 281 |
+
ATOM 281 CB PHE A 23 27.731 10.011 34.163 1.00 0.00 C
|
| 282 |
+
ATOM 282 CD1 PHE A 23 28.418 11.833 35.757 1.00 0.00 C
|
| 283 |
+
ATOM 283 CD2 PHE A 23 29.615 11.612 33.696 1.00 0.00 C
|
| 284 |
+
ATOM 284 CE1 PHE A 23 29.256 12.888 36.142 1.00 0.00 C
|
| 285 |
+
ATOM 285 CE2 PHE A 23 30.459 12.659 34.064 1.00 0.00 C
|
| 286 |
+
ATOM 286 CG PHE A 23 28.592 11.189 34.536 1.00 0.00 C
|
| 287 |
+
ATOM 287 CZ PHE A 23 30.280 13.300 35.292 1.00 0.00 C
|
| 288 |
+
ATOM 288 N PHE A 23 28.451 8.808 36.154 1.00 0.00 N
|
| 289 |
+
ATOM 289 O PHE A 23 30.624 8.474 34.537 1.00 0.00 O
|
| 290 |
+
ATOM 290 H PHE A 23 29.236 9.072 36.385 1.00 0.00 H
|
| 291 |
+
ATOM 291 HA PHE A 23 27.612 7.966 34.577 1.00 0.00 H
|
| 292 |
+
ATOM 292 HB2 PHE A 23 27.676 9.951 33.196 1.00 0.00 H
|
| 293 |
+
ATOM 293 HB3 PHE A 23 26.830 10.161 34.489 1.00 0.00 H
|
| 294 |
+
ATOM 294 HD1 PHE A 23 27.735 11.559 36.326 1.00 0.00 H
|
| 295 |
+
ATOM 295 HD2 PHE A 23 29.738 11.190 32.876 1.00 0.00 H
|
| 296 |
+
ATOM 296 HE1 PHE A 23 29.129 13.311 36.961 1.00 0.00 H
|
| 297 |
+
ATOM 297 HE2 PHE A 23 31.141 12.930 33.492 1.00 0.00 H
|
| 298 |
+
ATOM 298 HZ PHE A 23 30.842 13.998 35.541 1.00 0.00 H
|
| 299 |
+
ATOM 299 C TYR A 24 30.454 8.325 30.591 1.00 0.00 C
|
| 300 |
+
ATOM 300 CA TYR A 24 30.574 7.625 31.930 1.00 0.00 C
|
| 301 |
+
ATOM 301 CB TYR A 24 30.780 6.118 31.710 1.00 0.00 C
|
| 302 |
+
ATOM 302 CD1 TYR A 24 29.450 4.525 33.148 1.00 0.00 C
|
| 303 |
+
ATOM 303 CD2 TYR A 24 28.619 5.047 30.966 1.00 0.00 C
|
| 304 |
+
ATOM 304 CE1 TYR A 24 28.380 3.653 33.355 1.00 0.00 C
|
| 305 |
+
ATOM 305 CE2 TYR A 24 27.545 4.181 31.163 1.00 0.00 C
|
| 306 |
+
ATOM 306 CG TYR A 24 29.587 5.229 31.951 1.00 0.00 C
|
| 307 |
+
ATOM 307 CZ TYR A 24 27.434 3.488 32.360 1.00 0.00 C
|
| 308 |
+
ATOM 308 N TYR A 24 29.402 7.913 32.736 1.00 0.00 N
|
| 309 |
+
ATOM 309 O TYR A 24 29.370 8.763 30.200 1.00 0.00 O
|
| 310 |
+
ATOM 310 OH TYR A 24 26.380 2.624 32.560 1.00 0.00 O
|
| 311 |
+
ATOM 311 H TYR A 24 28.649 7.782 32.342 1.00 0.00 H
|
| 312 |
+
ATOM 312 HA TYR A 24 31.347 7.954 32.414 1.00 0.00 H
|
| 313 |
+
ATOM 313 HB2 TYR A 24 31.078 5.983 30.797 1.00 0.00 H
|
| 314 |
+
ATOM 314 HB3 TYR A 24 31.499 5.823 32.290 1.00 0.00 H
|
| 315 |
+
ATOM 315 HD1 TYR A 24 30.083 4.639 33.820 1.00 0.00 H
|
| 316 |
+
ATOM 316 HD2 TYR A 24 28.691 5.511 30.163 1.00 0.00 H
|
| 317 |
+
ATOM 317 HE1 TYR A 24 28.304 3.187 34.156 1.00 0.00 H
|
| 318 |
+
ATOM 318 HE2 TYR A 24 26.907 4.068 30.496 1.00 0.00 H
|
| 319 |
+
ATOM 319 HH TYR A 24 26.375 2.369 33.360 1.00 0.00 H
|
| 320 |
+
ATOM 320 C PHE A 25 31.387 8.050 27.508 1.00 0.00 C
|
| 321 |
+
ATOM 321 CA PHE A 25 31.568 9.092 28.595 1.00 0.00 C
|
| 322 |
+
ATOM 322 CB PHE A 25 32.859 9.876 28.389 1.00 0.00 C
|
| 323 |
+
ATOM 323 CD1 PHE A 25 33.276 10.985 30.596 1.00 0.00 C
|
| 324 |
+
ATOM 324 CD2 PHE A 25 32.606 12.335 28.740 1.00 0.00 C
|
| 325 |
+
ATOM 325 CE1 PHE A 25 33.262 12.105 31.423 1.00 0.00 C
|
| 326 |
+
ATOM 326 CE2 PHE A 25 32.588 13.461 29.558 1.00 0.00 C
|
| 327 |
+
ATOM 327 CG PHE A 25 32.945 11.092 29.251 1.00 0.00 C
|
| 328 |
+
ATOM 328 CZ PHE A 25 32.915 13.345 30.900 1.00 0.00 C
|
| 329 |
+
ATOM 329 N PHE A 25 31.575 8.454 29.896 1.00 0.00 N
|
| 330 |
+
ATOM 330 O PHE A 25 30.926 8.356 26.413 1.00 0.00 O
|
| 331 |
+
ATOM 331 H PHE A 25 32.346 8.179 30.160 1.00 0.00 H
|
| 332 |
+
ATOM 332 HA PHE A 25 30.825 9.714 28.548 1.00 0.00 H
|
| 333 |
+
ATOM 333 HB2 PHE A 25 33.616 9.299 28.576 1.00 0.00 H
|
| 334 |
+
ATOM 334 HB3 PHE A 25 32.927 10.140 27.458 1.00 0.00 H
|
| 335 |
+
ATOM 335 HD1 PHE A 25 33.509 10.156 30.948 1.00 0.00 H
|
| 336 |
+
ATOM 336 HD2 PHE A 25 32.388 12.418 27.840 1.00 0.00 H
|
| 337 |
+
ATOM 337 HE1 PHE A 25 33.484 12.024 32.322 1.00 0.00 H
|
| 338 |
+
ATOM 338 HE2 PHE A 25 32.357 14.290 29.205 1.00 0.00 H
|
| 339 |
+
ATOM 339 HZ PHE A 25 32.902 14.095 31.449 1.00 0.00 H
|
| 340 |
+
ATOM 340 C ASN A 26 31.026 4.521 27.666 1.00 0.00 C
|
| 341 |
+
ATOM 341 CA ASN A 26 31.617 5.702 26.903 1.00 0.00 C
|
| 342 |
+
ATOM 342 CB ASN A 26 32.985 5.330 26.317 1.00 0.00 C
|
| 343 |
+
ATOM 343 CG ASN A 26 33.622 6.477 25.543 1.00 0.00 C
|
| 344 |
+
ATOM 344 N ASN A 26 31.746 6.814 27.833 1.00 0.00 N
|
| 345 |
+
ATOM 345 ND2 ASN A 26 33.420 6.487 24.232 1.00 0.00 N
|
| 346 |
+
ATOM 346 O ASN A 26 31.501 4.168 28.743 1.00 0.00 O
|
| 347 |
+
ATOM 347 OD1 ASN A 26 34.271 7.351 26.120 1.00 0.00 O
|
| 348 |
+
ATOM 348 H ASN A 26 32.071 6.597 28.599 1.00 0.00 H
|
| 349 |
+
ATOM 349 HA ASN A 26 31.039 5.949 26.164 1.00 0.00 H
|
| 350 |
+
ATOM 350 HB2 ASN A 26 33.578 5.060 27.035 1.00 0.00 H
|
| 351 |
+
ATOM 351 HB3 ASN A 26 32.884 4.565 25.730 1.00 0.00 H
|
| 352 |
+
ATOM 352 HD21 ASN A 26 33.748 7.120 23.751 1.00 0.00 H
|
| 353 |
+
ATOM 353 HD22 ASN A 26 32.962 5.860 23.863 1.00 0.00 H
|
| 354 |
+
ATOM 354 C LYS A 27 30.245 1.569 27.794 1.00 0.00 C
|
| 355 |
+
ATOM 355 CA LYS A 27 29.329 2.787 27.764 1.00 0.00 C
|
| 356 |
+
ATOM 356 CB LYS A 27 28.032 2.442 27.026 1.00 0.00 C
|
| 357 |
+
ATOM 357 CD LYS A 27 25.874 3.277 26.041 1.00 0.00 C
|
| 358 |
+
ATOM 358 CE LYS A 27 24.941 4.471 25.928 1.00 0.00 C
|
| 359 |
+
ATOM 359 CG LYS A 27 27.064 3.609 26.921 1.00 0.00 C
|
| 360 |
+
ATOM 360 N LYS A 27 29.981 3.918 27.112 1.00 0.00 N
|
| 361 |
+
ATOM 361 NZ LYS A 27 23.815 4.228 24.984 1.00 0.00 N
|
| 362 |
+
ATOM 362 O LYS A 27 30.727 1.126 26.754 1.00 0.00 O
|
| 363 |
+
ATOM 363 H LYS A 27 29.633 4.147 26.360 1.00 0.00 H
|
| 364 |
+
ATOM 364 HA LYS A 27 29.127 3.038 28.679 1.00 0.00 H
|
| 365 |
+
ATOM 365 HB2 LYS A 27 28.249 2.130 26.134 1.00 0.00 H
|
| 366 |
+
ATOM 366 HB3 LYS A 27 27.594 1.708 27.484 1.00 0.00 H
|
| 367 |
+
ATOM 367 HG2 LYS A 27 26.753 3.852 27.807 1.00 0.00 H
|
| 368 |
+
ATOM 368 HG3 LYS A 27 27.527 4.382 26.561 1.00 0.00 H
|
| 369 |
+
ATOM 369 HD2 LYS A 27 26.181 3.016 25.159 1.00 0.00 H
|
| 370 |
+
ATOM 370 HD3 LYS A 27 25.394 2.519 26.410 1.00 0.00 H
|
| 371 |
+
ATOM 371 HE2 LYS A 27 24.584 4.683 26.805 1.00 0.00 H
|
| 372 |
+
ATOM 372 HE3 LYS A 27 25.445 5.245 25.633 1.00 0.00 H
|
| 373 |
+
ATOM 373 HZ1 LYS A 27 23.853 4.818 24.318 1.00 0.00 H
|
| 374 |
+
ATOM 374 HZ2 LYS A 27 23.877 3.404 24.654 1.00 0.00 H
|
| 375 |
+
ATOM 375 HZ3 LYS A 27 23.041 4.317 25.415 1.00 0.00 H
|
| 376 |
+
ATOM 376 C PRO A 28 30.842 -1.295 28.209 1.00 0.00 C
|
| 377 |
+
ATOM 377 CA PRO A 28 31.374 -0.165 29.090 1.00 0.00 C
|
| 378 |
+
ATOM 378 CB PRO A 28 31.332 -0.504 30.580 1.00 0.00 C
|
| 379 |
+
ATOM 379 CD PRO A 28 29.887 1.323 30.293 1.00 0.00 C
|
| 380 |
+
ATOM 380 CG PRO A 28 29.973 -0.008 31.004 1.00 0.00 C
|
| 381 |
+
ATOM 381 N PRO A 28 30.503 1.014 28.991 1.00 0.00 N
|
| 382 |
+
ATOM 382 O PRO A 28 29.631 -1.425 28.022 1.00 0.00 O
|
| 383 |
+
ATOM 383 HA PRO A 28 32.281 -0.016 28.780 1.00 0.00 H
|
| 384 |
+
ATOM 384 HB2 PRO A 28 31.431 -1.457 30.734 1.00 0.00 H
|
| 385 |
+
ATOM 385 HB3 PRO A 28 32.044 -0.062 31.069 1.00 0.00 H
|
| 386 |
+
ATOM 386 HG2 PRO A 28 29.265 -0.612 30.731 1.00 0.00 H
|
| 387 |
+
ATOM 387 HG3 PRO A 28 29.907 0.090 31.967 1.00 0.00 H
|
| 388 |
+
ATOM 388 HD2 PRO A 28 28.970 1.626 30.198 1.00 0.00 H
|
| 389 |
+
ATOM 389 HD3 PRO A 28 30.368 2.019 30.766 1.00 0.00 H
|
| 390 |
+
ATOM 390 C THR A 29 31.029 -4.505 27.525 1.00 0.00 C
|
| 391 |
+
ATOM 391 CA THR A 29 31.339 -3.199 26.791 1.00 0.00 C
|
| 392 |
+
ATOM 392 CB THR A 29 32.421 -3.479 25.726 1.00 0.00 C
|
| 393 |
+
ATOM 393 CG2 THR A 29 32.684 -2.229 24.898 1.00 0.00 C
|
| 394 |
+
ATOM 394 N THR A 29 31.743 -2.105 27.667 1.00 0.00 N
|
| 395 |
+
ATOM 395 O THR A 29 30.170 -5.278 27.095 1.00 0.00 O
|
| 396 |
+
ATOM 396 OG1 THR A 29 33.636 -3.882 26.370 1.00 0.00 O
|
| 397 |
+
ATOM 397 H THR A 29 32.591 -2.039 27.793 1.00 0.00 H
|
| 398 |
+
ATOM 398 HA THR A 29 30.516 -2.896 26.376 1.00 0.00 H
|
| 399 |
+
ATOM 399 HB THR A 29 32.107 -4.187 25.142 1.00 0.00 H
|
| 400 |
+
ATOM 400 HG1 THR A 29 34.252 -3.929 25.801 1.00 0.00 H
|
| 401 |
+
ATOM 401 HG21 THR A 29 33.365 -2.418 24.233 1.00 0.00 H
|
| 402 |
+
ATOM 402 HG22 THR A 29 31.866 -1.957 24.454 1.00 0.00 H
|
| 403 |
+
ATOM 403 HG23 THR A 29 32.989 -1.514 25.479 1.00 0.00 H
|
| 404 |
+
ATOM 404 C GLY A 30 32.040 -7.188 28.649 1.00 0.00 C
|
| 405 |
+
ATOM 405 CA GLY A 30 31.502 -5.971 29.384 1.00 0.00 C
|
| 406 |
+
ATOM 406 N GLY A 30 31.724 -4.747 28.631 1.00 0.00 N
|
| 407 |
+
ATOM 407 O GLY A 30 32.323 -7.125 27.452 1.00 0.00 O
|
| 408 |
+
ATOM 408 H GLY A 30 32.321 -4.222 28.958 1.00 0.00 H
|
| 409 |
+
ATOM 409 HA2 GLY A 30 31.931 -5.900 30.251 1.00 0.00 H
|
| 410 |
+
ATOM 410 HA3 GLY A 30 30.552 -6.084 29.546 1.00 0.00 H
|
| 411 |
+
ATOM 411 C TYR A 31 31.655 -10.226 27.891 1.00 0.00 C
|
| 412 |
+
ATOM 412 CA TYR A 31 32.697 -9.520 28.747 1.00 0.00 C
|
| 413 |
+
ATOM 413 CB TYR A 31 33.196 -10.490 29.820 1.00 0.00 C
|
| 414 |
+
ATOM 414 CD1 TYR A 31 34.152 -9.403 31.884 1.00 0.00 C
|
| 415 |
+
ATOM 415 CD2 TYR A 31 35.656 -10.043 30.148 1.00 0.00 C
|
| 416 |
+
ATOM 416 CE1 TYR A 31 35.218 -8.913 32.632 1.00 0.00 C
|
| 417 |
+
ATOM 417 CE2 TYR A 31 36.727 -9.561 30.886 1.00 0.00 C
|
| 418 |
+
ATOM 418 CG TYR A 31 34.354 -9.972 30.634 1.00 0.00 C
|
| 419 |
+
ATOM 419 CZ TYR A 31 36.501 -8.996 32.125 1.00 0.00 C
|
| 420 |
+
ATOM 420 N TYR A 31 32.182 -8.301 29.359 1.00 0.00 N
|
| 421 |
+
ATOM 421 O TYR A 31 30.453 -10.080 28.108 1.00 0.00 O
|
| 422 |
+
ATOM 422 OH TYR A 31 37.563 -8.513 32.849 1.00 0.00 O
|
| 423 |
+
ATOM 423 H TYR A 31 31.987 -8.372 30.194 1.00 0.00 H
|
| 424 |
+
ATOM 424 HA TYR A 31 33.430 -9.250 28.172 1.00 0.00 H
|
| 425 |
+
ATOM 425 HB2 TYR A 31 32.462 -10.700 30.418 1.00 0.00 H
|
| 426 |
+
ATOM 426 HB3 TYR A 31 33.460 -11.320 29.393 1.00 0.00 H
|
| 427 |
+
ATOM 427 HD1 TYR A 31 33.289 -9.348 32.227 1.00 0.00 H
|
| 428 |
+
ATOM 428 HD2 TYR A 31 35.811 -10.421 29.312 1.00 0.00 H
|
| 429 |
+
ATOM 429 HE1 TYR A 31 35.068 -8.532 33.467 1.00 0.00 H
|
| 430 |
+
ATOM 430 HE2 TYR A 31 37.592 -9.618 30.548 1.00 0.00 H
|
| 431 |
+
ATOM 431 HH TYR A 31 38.213 -8.375 32.335 1.00 0.00 H
|
| 432 |
+
ATOM 432 C GLY A 32 30.232 -10.918 25.272 1.00 0.00 C
|
| 433 |
+
ATOM 433 CA GLY A 32 31.244 -11.739 26.045 1.00 0.00 C
|
| 434 |
+
ATOM 434 N GLY A 32 32.133 -10.991 26.914 1.00 0.00 N
|
| 435 |
+
ATOM 435 O GLY A 32 29.151 -11.408 24.950 1.00 0.00 O
|
| 436 |
+
ATOM 436 H GLY A 32 32.970 -11.088 26.741 1.00 0.00 H
|
| 437 |
+
ATOM 437 HA2 GLY A 32 31.783 -12.237 25.411 1.00 0.00 H
|
| 438 |
+
ATOM 438 HA3 GLY A 32 30.765 -12.389 26.583 1.00 0.00 H
|
| 439 |
+
ATOM 439 C SER A 33 29.694 -9.185 22.743 1.00 0.00 C
|
| 440 |
+
ATOM 440 CA SER A 33 29.670 -8.811 24.221 1.00 0.00 C
|
| 441 |
+
ATOM 441 CB SER A 33 30.070 -7.345 24.391 1.00 0.00 C
|
| 442 |
+
ATOM 442 N SER A 33 30.576 -9.673 24.965 1.00 0.00 N
|
| 443 |
+
ATOM 443 O SER A 33 30.669 -9.762 22.252 1.00 0.00 O
|
| 444 |
+
ATOM 444 OG SER A 33 29.165 -6.496 23.709 1.00 0.00 O
|
| 445 |
+
ATOM 445 H SER A 33 31.326 -9.310 25.177 1.00 0.00 H
|
| 446 |
+
ATOM 446 HA SER A 33 28.772 -8.932 24.567 1.00 0.00 H
|
| 447 |
+
ATOM 447 HB2 SER A 33 30.087 -7.117 25.334 1.00 0.00 H
|
| 448 |
+
ATOM 448 HB3 SER A 33 30.968 -7.208 24.050 1.00 0.00 H
|
| 449 |
+
ATOM 449 HG SER A 33 29.398 -5.696 23.814 1.00 0.00 H
|
| 450 |
+
ATOM 450 C SER A 34 28.018 -7.915 19.876 1.00 0.00 C
|
| 451 |
+
ATOM 451 CA SER A 34 28.500 -9.155 20.619 1.00 0.00 C
|
| 452 |
+
ATOM 452 CB SER A 34 27.515 -10.304 20.388 1.00 0.00 C
|
| 453 |
+
ATOM 453 N SER A 34 28.612 -8.861 22.041 1.00 0.00 N
|
| 454 |
+
ATOM 454 O SER A 34 26.906 -7.439 20.107 1.00 0.00 O
|
| 455 |
+
ATOM 455 OG SER A 34 27.928 -11.485 21.055 1.00 0.00 O
|
| 456 |
+
ATOM 456 H SER A 34 27.925 -8.466 22.376 1.00 0.00 H
|
| 457 |
+
ATOM 457 HA SER A 34 29.372 -9.417 20.285 1.00 0.00 H
|
| 458 |
+
ATOM 458 HB2 SER A 34 26.635 -10.045 20.702 1.00 0.00 H
|
| 459 |
+
ATOM 459 HB3 SER A 34 27.437 -10.479 19.437 1.00 0.00 H
|
| 460 |
+
ATOM 460 HG SER A 34 27.370 -12.097 20.913 1.00 0.00 H
|
| 461 |
+
ATOM 461 C THR A 41 31.023 6.425 21.459 1.00 0.00 C
|
| 462 |
+
ATOM 462 CA THR A 41 31.362 6.210 19.986 1.00 0.00 C
|
| 463 |
+
ATOM 463 CB THR A 41 30.419 7.087 19.148 1.00 0.00 C
|
| 464 |
+
ATOM 464 CG2 THR A 41 30.881 7.135 17.702 1.00 0.00 C
|
| 465 |
+
ATOM 465 N THR A 41 31.264 4.809 19.593 1.00 0.00 N
|
| 466 |
+
ATOM 466 O THR A 41 31.002 5.482 22.255 1.00 0.00 O
|
| 467 |
+
ATOM 467 OG1 THR A 41 29.089 6.557 19.214 1.00 0.00 O
|
| 468 |
+
ATOM 468 HA THR A 41 32.285 6.465 19.833 1.00 0.00 H
|
| 469 |
+
ATOM 469 HB THR A 41 30.429 7.989 19.506 1.00 0.00 H
|
| 470 |
+
ATOM 470 HG1 THR A 41 29.088 5.860 19.683 1.00 0.00 H
|
| 471 |
+
ATOM 471 HG21 THR A 41 30.276 7.692 17.187 1.00 0.00 H
|
| 472 |
+
ATOM 472 HG22 THR A 41 31.776 7.506 17.660 1.00 0.00 H
|
| 473 |
+
ATOM 473 HG23 THR A 41 30.886 6.238 17.334 1.00 0.00 H
|
| 474 |
+
ATOM 474 C GLY A 42 29.500 9.194 23.275 1.00 0.00 C
|
| 475 |
+
ATOM 475 CA GLY A 42 30.427 8.001 23.186 1.00 0.00 C
|
| 476 |
+
ATOM 476 N GLY A 42 30.760 7.677 21.813 1.00 0.00 N
|
| 477 |
+
ATOM 477 O GLY A 42 28.964 9.650 22.269 1.00 0.00 O
|
| 478 |
+
ATOM 478 H GLY A 42 30.770 8.348 21.275 1.00 0.00 H
|
| 479 |
+
ATOM 479 HA2 GLY A 42 30.008 7.234 23.606 1.00 0.00 H
|
| 480 |
+
ATOM 480 HA3 GLY A 42 31.241 8.186 23.681 1.00 0.00 H
|
| 481 |
+
ATOM 481 C ILE A 43 28.864 12.125 23.981 1.00 0.00 C
|
| 482 |
+
ATOM 482 CA ILE A 43 28.430 10.848 24.688 1.00 0.00 C
|
| 483 |
+
ATOM 483 CB ILE A 43 28.240 11.142 26.196 1.00 0.00 C
|
| 484 |
+
ATOM 484 CD1 ILE A 43 26.673 12.310 27.833 1.00 0.00 C
|
| 485 |
+
ATOM 485 CG1 ILE A 43 27.074 12.115 26.388 1.00 0.00 C
|
| 486 |
+
ATOM 486 CG2 ILE A 43 29.521 11.731 26.784 1.00 0.00 C
|
| 487 |
+
ATOM 487 N ILE A 43 29.322 9.714 24.482 1.00 0.00 N
|
| 488 |
+
ATOM 488 O ILE A 43 28.018 12.926 23.581 1.00 0.00 O
|
| 489 |
+
ATOM 489 H ILE A 43 29.707 9.426 25.195 1.00 0.00 H
|
| 490 |
+
ATOM 490 HA ILE A 43 27.589 10.576 24.288 1.00 0.00 H
|
| 491 |
+
ATOM 491 HB ILE A 43 28.041 10.313 26.659 1.00 0.00 H
|
| 492 |
+
ATOM 492 HG12 ILE A 43 27.316 12.975 26.009 1.00 0.00 H
|
| 493 |
+
ATOM 493 HG13 ILE A 43 26.308 11.791 25.889 1.00 0.00 H
|
| 494 |
+
ATOM 494 HG21 ILE A 43 29.391 11.911 27.728 1.00 0.00 H
|
| 495 |
+
ATOM 495 HG22 ILE A 43 30.249 11.099 26.673 1.00 0.00 H
|
| 496 |
+
ATOM 496 HG23 ILE A 43 29.738 12.557 26.325 1.00 0.00 H
|
| 497 |
+
ATOM 497 HD11 ILE A 43 25.933 12.935 27.882 1.00 0.00 H
|
| 498 |
+
ATOM 498 HD12 ILE A 43 26.403 11.459 28.212 1.00 0.00 H
|
| 499 |
+
ATOM 499 HD13 ILE A 43 27.426 12.661 28.333 1.00 0.00 H
|
| 500 |
+
ATOM 500 C VAL A 44 30.137 13.501 21.684 1.00 0.00 C
|
| 501 |
+
ATOM 501 CA VAL A 44 30.615 13.537 23.137 1.00 0.00 C
|
| 502 |
+
ATOM 502 CB VAL A 44 32.152 13.686 23.173 1.00 0.00 C
|
| 503 |
+
ATOM 503 CG1 VAL A 44 32.571 14.922 22.382 1.00 0.00 C
|
| 504 |
+
ATOM 504 CG2 VAL A 44 32.630 13.801 24.620 1.00 0.00 C
|
| 505 |
+
ATOM 505 N VAL A 44 30.168 12.331 23.815 1.00 0.00 N
|
| 506 |
+
ATOM 506 O VAL A 44 29.667 14.503 21.160 1.00 0.00 O
|
| 507 |
+
ATOM 507 H VAL A 44 30.791 11.801 24.079 1.00 0.00 H
|
| 508 |
+
ATOM 508 HA VAL A 44 30.237 14.300 23.601 1.00 0.00 H
|
| 509 |
+
ATOM 509 HB VAL A 44 32.557 12.902 22.770 1.00 0.00 H
|
| 510 |
+
ATOM 510 HG11 VAL A 44 33.537 15.011 22.408 1.00 0.00 H
|
| 511 |
+
ATOM 511 HG12 VAL A 44 32.280 14.831 21.461 1.00 0.00 H
|
| 512 |
+
ATOM 512 HG13 VAL A 44 32.164 15.710 22.774 1.00 0.00 H
|
| 513 |
+
ATOM 513 HG21 VAL A 44 33.595 13.894 24.636 1.00 0.00 H
|
| 514 |
+
ATOM 514 HG22 VAL A 44 32.224 14.578 25.034 1.00 0.00 H
|
| 515 |
+
ATOM 515 HG23 VAL A 44 32.375 13.004 25.110 1.00 0.00 H
|
| 516 |
+
ATOM 516 C ASP A 45 28.315 12.341 19.528 1.00 0.00 C
|
| 517 |
+
ATOM 517 CA ASP A 45 29.822 12.141 19.670 1.00 0.00 C
|
| 518 |
+
ATOM 518 CB ASP A 45 30.153 10.717 19.211 1.00 0.00 C
|
| 519 |
+
ATOM 519 CG ASP A 45 31.617 10.359 19.399 1.00 0.00 C
|
| 520 |
+
ATOM 520 N ASP A 45 30.243 12.332 21.058 1.00 0.00 N
|
| 521 |
+
ATOM 521 O ASP A 45 27.834 12.990 18.599 1.00 0.00 O
|
| 522 |
+
ATOM 522 OD1 ASP A 45 32.421 10.655 18.493 1.00 0.00 O
|
| 523 |
+
ATOM 523 OD2 ASP A 45 31.964 9.787 20.458 1.00 0.00 O
|
| 524 |
+
ATOM 524 H ASP A 45 30.562 11.624 21.427 1.00 0.00 H
|
| 525 |
+
ATOM 525 HA ASP A 45 30.293 12.792 19.127 1.00 0.00 H
|
| 526 |
+
ATOM 526 HB2 ASP A 45 29.605 10.087 19.705 1.00 0.00 H
|
| 527 |
+
ATOM 527 HB3 ASP A 45 29.919 10.622 18.274 1.00 0.00 H
|
| 528 |
+
ATOM 528 C GLU A 46 25.461 13.097 20.946 1.00 0.00 C
|
| 529 |
+
ATOM 529 CA GLU A 46 26.124 11.817 20.450 1.00 0.00 C
|
| 530 |
+
ATOM 530 CB GLU A 46 25.607 10.607 21.238 1.00 0.00 C
|
| 531 |
+
ATOM 531 CD GLU A 46 23.689 9.078 21.804 1.00 0.00 C
|
| 532 |
+
ATOM 532 CG GLU A 46 24.101 10.473 21.364 1.00 0.00 C
|
| 533 |
+
ATOM 533 N GLU A 46 27.577 11.775 20.472 1.00 0.00 N
|
| 534 |
+
ATOM 534 O GLU A 46 24.452 13.525 20.380 1.00 0.00 O
|
| 535 |
+
ATOM 535 OE1 GLU A 46 24.427 8.467 22.604 1.00 0.00 O
|
| 536 |
+
ATOM 536 OE2 GLU A 46 22.626 8.591 21.360 1.00 0.00 O
|
| 537 |
+
ATOM 537 H GLU A 46 27.906 11.354 21.146 1.00 0.00 H
|
| 538 |
+
ATOM 538 HA GLU A 46 25.874 11.793 19.513 1.00 0.00 H
|
| 539 |
+
ATOM 539 HB2 GLU A 46 25.949 9.803 20.818 1.00 0.00 H
|
| 540 |
+
ATOM 540 HB3 GLU A 46 25.984 10.643 22.131 1.00 0.00 H
|
| 541 |
+
ATOM 541 HG2 GLU A 46 23.772 11.124 22.004 1.00 0.00 H
|
| 542 |
+
ATOM 542 HG3 GLU A 46 23.686 10.678 20.511 1.00 0.00 H
|
| 543 |
+
ATOM 543 C CYS A 47 26.165 16.251 22.458 1.00 0.00 C
|
| 544 |
+
ATOM 544 CA CYS A 47 25.460 14.911 22.581 1.00 0.00 C
|
| 545 |
+
ATOM 545 CB CYS A 47 25.219 14.640 24.065 1.00 0.00 C
|
| 546 |
+
ATOM 546 N CYS A 47 26.043 13.720 21.972 1.00 0.00 N
|
| 547 |
+
ATOM 547 O CYS A 47 25.554 17.285 22.732 1.00 0.00 O
|
| 548 |
+
ATOM 548 SG CYS A 47 24.166 13.200 24.416 1.00 0.00 S
|
| 549 |
+
ATOM 549 H CYS A 47 26.782 13.464 22.331 1.00 0.00 H
|
| 550 |
+
ATOM 550 HA CYS A 47 24.661 15.037 22.046 1.00 0.00 H
|
| 551 |
+
ATOM 551 HB2 CYS A 47 26.076 14.512 24.501 1.00 0.00 H
|
| 552 |
+
ATOM 552 HB3 CYS A 47 24.813 15.426 24.463 1.00 0.00 H
|
| 553 |
+
ATOM 553 C CYS A 48 28.352 17.853 20.460 1.00 0.00 C
|
| 554 |
+
ATOM 554 CA CYS A 48 28.152 17.528 21.940 1.00 0.00 C
|
| 555 |
+
ATOM 555 CB CYS A 48 29.495 17.488 22.682 1.00 0.00 C
|
| 556 |
+
ATOM 556 N CYS A 48 27.441 16.259 22.084 1.00 0.00 N
|
| 557 |
+
ATOM 557 O CYS A 48 28.018 18.941 20.012 1.00 0.00 O
|
| 558 |
+
ATOM 558 SG CYS A 48 30.650 18.822 22.208 1.00 0.00 S
|
| 559 |
+
ATOM 559 H CYS A 48 27.907 15.557 21.912 1.00 0.00 H
|
| 560 |
+
ATOM 560 HA CYS A 48 27.616 18.231 22.339 1.00 0.00 H
|
| 561 |
+
ATOM 561 HB2 CYS A 48 29.328 17.542 23.636 1.00 0.00 H
|
| 562 |
+
ATOM 562 HB3 CYS A 48 29.920 16.632 22.516 1.00 0.00 H
|
| 563 |
+
ATOM 563 C PHE A 49 27.729 17.066 17.585 1.00 0.00 C
|
| 564 |
+
ATOM 564 CA PHE A 49 29.087 17.072 18.271 1.00 0.00 C
|
| 565 |
+
ATOM 565 CB PHE A 49 29.953 15.934 17.732 1.00 0.00 C
|
| 566 |
+
ATOM 566 CD1 PHE A 49 32.075 14.739 18.361 1.00 0.00 C
|
| 567 |
+
ATOM 567 CD2 PHE A 49 31.945 17.101 18.740 1.00 0.00 C
|
| 568 |
+
ATOM 568 CE1 PHE A 49 33.371 14.721 18.873 1.00 0.00 C
|
| 569 |
+
ATOM 569 CE2 PHE A 49 33.245 17.095 19.255 1.00 0.00 C
|
| 570 |
+
ATOM 570 CG PHE A 49 31.351 15.924 18.290 1.00 0.00 C
|
| 571 |
+
ATOM 571 CZ PHE A 49 33.957 15.903 19.322 1.00 0.00 C
|
| 572 |
+
ATOM 572 N PHE A 49 28.879 16.895 19.706 1.00 0.00 N
|
| 573 |
+
ATOM 573 O PHE A 49 27.534 17.698 16.546 1.00 0.00 O
|
| 574 |
+
ATOM 574 H PHE A 49 29.125 16.128 20.008 1.00 0.00 H
|
| 575 |
+
ATOM 575 HA PHE A 49 29.540 17.912 18.098 1.00 0.00 H
|
| 576 |
+
ATOM 576 HB2 PHE A 49 29.525 15.088 17.936 1.00 0.00 H
|
| 577 |
+
ATOM 577 HB3 PHE A 49 29.999 16.003 16.766 1.00 0.00 H
|
| 578 |
+
ATOM 578 HD1 PHE A 49 31.689 13.947 18.063 1.00 0.00 H
|
| 579 |
+
ATOM 579 HD2 PHE A 49 31.471 17.900 18.697 1.00 0.00 H
|
| 580 |
+
ATOM 580 HE1 PHE A 49 33.844 13.921 18.915 1.00 0.00 H
|
| 581 |
+
ATOM 581 HE2 PHE A 49 33.632 17.887 19.552 1.00 0.00 H
|
| 582 |
+
ATOM 582 HZ PHE A 49 34.821 15.894 19.665 1.00 0.00 H
|
| 583 |
+
ATOM 583 C ARG A 50 24.488 16.564 18.821 1.00 0.00 C
|
| 584 |
+
ATOM 584 CA ARG A 50 25.433 16.246 17.669 1.00 0.00 C
|
| 585 |
+
ATOM 585 CB ARG A 50 25.160 14.835 17.152 1.00 0.00 C
|
| 586 |
+
ATOM 586 CD ARG A 50 25.747 13.021 15.519 1.00 0.00 C
|
| 587 |
+
ATOM 587 CG ARG A 50 26.121 14.387 16.053 1.00 0.00 C
|
| 588 |
+
ATOM 588 CZ ARG A 50 27.849 12.283 14.448 1.00 0.00 C
|
| 589 |
+
ATOM 589 N ARG A 50 26.791 16.340 18.183 1.00 0.00 N
|
| 590 |
+
ATOM 590 NE ARG A 50 26.569 12.638 14.374 1.00 0.00 N
|
| 591 |
+
ATOM 591 NH1 ARG A 50 28.471 12.253 15.622 1.00 0.00 N
|
| 592 |
+
ATOM 592 NH2 ARG A 50 28.508 11.962 13.341 1.00 0.00 N
|
| 593 |
+
ATOM 593 O ARG A 50 24.905 16.609 19.980 1.00 0.00 O
|
| 594 |
+
ATOM 594 H ARG A 50 26.926 15.887 18.901 1.00 0.00 H
|
| 595 |
+
ATOM 595 HA ARG A 50 25.305 16.866 16.934 1.00 0.00 H
|
| 596 |
+
ATOM 596 HB2 ARG A 50 25.215 14.211 17.893 1.00 0.00 H
|
| 597 |
+
ATOM 597 HB3 ARG A 50 24.252 14.793 16.813 1.00 0.00 H
|
| 598 |
+
ATOM 598 HG2 ARG A 50 26.112 15.033 15.329 1.00 0.00 H
|
| 599 |
+
ATOM 599 HG3 ARG A 50 27.026 14.364 16.401 1.00 0.00 H
|
| 600 |
+
ATOM 600 HD2 ARG A 50 25.846 12.361 16.223 1.00 0.00 H
|
| 601 |
+
ATOM 601 HD3 ARG A 50 24.812 13.021 15.260 1.00 0.00 H
|
| 602 |
+
ATOM 602 HE ARG A 50 26.200 12.642 13.597 1.00 0.00 H
|
| 603 |
+
ATOM 603 HH11 ARG A 50 28.046 12.464 16.339 1.00 0.00 H
|
| 604 |
+
ATOM 604 HH12 ARG A 50 29.299 12.023 15.664 1.00 0.00 H
|
| 605 |
+
ATOM 605 HH21 ARG A 50 28.107 11.984 12.580 1.00 0.00 H
|
| 606 |
+
ATOM 606 HH22 ARG A 50 29.336 11.732 13.385 1.00 0.00 H
|
| 607 |
+
ATOM 607 C SER A 51 21.575 15.797 19.960 1.00 0.00 C
|
| 608 |
+
ATOM 608 CA SER A 51 22.242 17.096 19.541 1.00 0.00 C
|
| 609 |
+
ATOM 609 CB SER A 51 21.192 18.080 19.015 1.00 0.00 C
|
| 610 |
+
ATOM 610 N SER A 51 23.222 16.797 18.505 1.00 0.00 N
|
| 611 |
+
ATOM 611 O SER A 51 21.213 14.976 19.120 1.00 0.00 O
|
| 612 |
+
ATOM 612 OG SER A 51 20.610 17.597 17.816 1.00 0.00 O
|
| 613 |
+
ATOM 613 H SER A 51 22.910 16.787 17.704 1.00 0.00 H
|
| 614 |
+
ATOM 614 HA SER A 51 22.684 17.505 20.302 1.00 0.00 H
|
| 615 |
+
ATOM 615 HB2 SER A 51 20.502 18.213 19.684 1.00 0.00 H
|
| 616 |
+
ATOM 616 HB3 SER A 51 21.603 18.944 18.856 1.00 0.00 H
|
| 617 |
+
ATOM 617 HG SER A 51 21.098 17.804 17.164 1.00 0.00 H
|
| 618 |
+
ATOM 618 C CYS A 52 19.670 14.760 22.708 1.00 0.00 C
|
| 619 |
+
ATOM 619 CA CYS A 52 20.791 14.381 21.744 1.00 0.00 C
|
| 620 |
+
ATOM 620 CB CYS A 52 21.832 13.473 22.426 1.00 0.00 C
|
| 621 |
+
ATOM 621 N CYS A 52 21.422 15.596 21.263 1.00 0.00 N
|
| 622 |
+
ATOM 622 O CYS A 52 19.685 15.844 23.280 1.00 0.00 O
|
| 623 |
+
ATOM 623 SG CYS A 52 22.278 13.907 24.144 1.00 0.00 S
|
| 624 |
+
ATOM 624 H CYS A 52 21.674 16.144 21.876 1.00 0.00 H
|
| 625 |
+
ATOM 625 HA CYS A 52 20.415 13.884 21.001 1.00 0.00 H
|
| 626 |
+
ATOM 626 HB2 CYS A 52 21.495 12.564 22.419 1.00 0.00 H
|
| 627 |
+
ATOM 627 HB3 CYS A 52 22.640 13.480 21.890 1.00 0.00 H
|
| 628 |
+
ATOM 628 C ASP A 53 17.844 13.595 25.159 1.00 0.00 C
|
| 629 |
+
ATOM 629 CA ASP A 53 17.586 14.188 23.778 1.00 0.00 C
|
| 630 |
+
ATOM 630 CB ASP A 53 16.254 13.679 23.215 1.00 0.00 C
|
| 631 |
+
ATOM 631 CG ASP A 53 16.282 12.206 22.878 1.00 0.00 C
|
| 632 |
+
ATOM 632 N ASP A 53 18.683 13.886 22.869 1.00 0.00 N
|
| 633 |
+
ATOM 633 O ASP A 53 18.759 12.787 25.337 1.00 0.00 O
|
| 634 |
+
ATOM 634 OD1 ASP A 53 16.730 11.405 23.722 1.00 0.00 O
|
| 635 |
+
ATOM 635 OD2 ASP A 53 15.841 11.845 21.765 1.00 0.00 O
|
| 636 |
+
ATOM 636 H ASP A 53 18.629 13.126 22.469 1.00 0.00 H
|
| 637 |
+
ATOM 637 HA ASP A 53 17.530 15.152 23.867 1.00 0.00 H
|
| 638 |
+
ATOM 638 HB2 ASP A 53 15.550 13.845 23.862 1.00 0.00 H
|
| 639 |
+
ATOM 639 HB3 ASP A 53 16.031 14.184 22.418 1.00 0.00 H
|
| 640 |
+
ATOM 640 C LEU A 54 17.299 12.032 27.684 1.00 0.00 C
|
| 641 |
+
ATOM 641 CA LEU A 54 17.172 13.548 27.516 1.00 0.00 C
|
| 642 |
+
ATOM 642 CB LEU A 54 15.990 14.063 28.351 1.00 0.00 C
|
| 643 |
+
ATOM 643 CD1 LEU A 54 17.280 14.311 30.477 1.00 0.00 C
|
| 644 |
+
ATOM 644 CD2 LEU A 54 14.766 14.337 30.519 1.00 0.00 C
|
| 645 |
+
ATOM 645 CG LEU A 54 16.009 13.745 29.851 1.00 0.00 C
|
| 646 |
+
ATOM 646 N LEU A 54 17.031 13.999 26.130 1.00 0.00 N
|
| 647 |
+
ATOM 647 O LEU A 54 18.137 11.554 28.450 1.00 0.00 O
|
| 648 |
+
ATOM 648 H LEU A 54 16.378 14.545 26.005 1.00 0.00 H
|
| 649 |
+
ATOM 649 HA LEU A 54 18.011 13.920 27.830 1.00 0.00 H
|
| 650 |
+
ATOM 650 HB2 LEU A 54 15.944 15.026 28.247 1.00 0.00 H
|
| 651 |
+
ATOM 651 HB3 LEU A 54 15.173 13.698 27.975 1.00 0.00 H
|
| 652 |
+
ATOM 652 HG LEU A 54 16.001 12.784 29.982 1.00 0.00 H
|
| 653 |
+
ATOM 653 HD11 LEU A 54 17.291 14.109 31.426 1.00 0.00 H
|
| 654 |
+
ATOM 654 HD12 LEU A 54 18.055 13.911 30.053 1.00 0.00 H
|
| 655 |
+
ATOM 655 HD13 LEU A 54 17.303 15.273 30.351 1.00 0.00 H
|
| 656 |
+
ATOM 656 HD21 LEU A 54 14.781 14.134 31.467 1.00 0.00 H
|
| 657 |
+
ATOM 657 HD22 LEU A 54 14.759 15.299 30.394 1.00 0.00 H
|
| 658 |
+
ATOM 658 HD23 LEU A 54 13.970 13.953 30.119 1.00 0.00 H
|
| 659 |
+
ATOM 659 C ARG A 55 17.863 9.270 26.741 1.00 0.00 C
|
| 660 |
+
ATOM 660 CA ARG A 55 16.472 9.824 27.056 1.00 0.00 C
|
| 661 |
+
ATOM 661 CB ARG A 55 15.428 9.252 26.084 1.00 0.00 C
|
| 662 |
+
ATOM 662 CD ARG A 55 14.976 7.878 24.047 1.00 0.00 C
|
| 663 |
+
ATOM 663 CG ARG A 55 15.889 8.069 25.255 1.00 0.00 C
|
| 664 |
+
ATOM 664 CZ ARG A 55 15.107 6.877 21.797 1.00 0.00 C
|
| 665 |
+
ATOM 665 N ARG A 55 16.453 11.282 26.983 1.00 0.00 N
|
| 666 |
+
ATOM 666 NE ARG A 55 15.564 6.999 23.039 1.00 0.00 N
|
| 667 |
+
ATOM 667 NH1 ARG A 55 14.051 7.577 21.403 1.00 0.00 N
|
| 668 |
+
ATOM 668 NH2 ARG A 55 15.713 6.063 20.942 1.00 0.00 N
|
| 669 |
+
ATOM 669 O ARG A 55 18.388 8.439 27.481 1.00 0.00 O
|
| 670 |
+
ATOM 670 H ARG A 55 15.855 11.602 26.454 1.00 0.00 H
|
| 671 |
+
ATOM 671 HA ARG A 55 16.251 9.555 27.961 1.00 0.00 H
|
| 672 |
+
ATOM 672 HB2 ARG A 55 14.646 8.986 26.593 1.00 0.00 H
|
| 673 |
+
ATOM 673 HB3 ARG A 55 15.147 9.959 25.482 1.00 0.00 H
|
| 674 |
+
ATOM 674 HG2 ARG A 55 16.802 8.210 24.959 1.00 0.00 H
|
| 675 |
+
ATOM 675 HG3 ARG A 55 15.888 7.266 25.799 1.00 0.00 H
|
| 676 |
+
ATOM 676 HD2 ARG A 55 14.129 7.508 24.340 1.00 0.00 H
|
| 677 |
+
ATOM 677 HD3 ARG A 55 14.786 8.742 23.648 1.00 0.00 H
|
| 678 |
+
ATOM 678 HE ARG A 55 16.249 6.531 23.264 1.00 0.00 H
|
| 679 |
+
ATOM 679 HH11 ARG A 55 13.660 8.112 21.952 1.00 0.00 H
|
| 680 |
+
ATOM 680 HH12 ARG A 55 13.757 7.496 20.599 1.00 0.00 H
|
| 681 |
+
ATOM 681 HH21 ARG A 55 16.402 5.613 21.191 1.00 0.00 H
|
| 682 |
+
ATOM 682 HH22 ARG A 55 15.416 5.985 20.139 1.00 0.00 H
|
| 683 |
+
ATOM 683 C ARG A 56 20.836 9.710 26.261 1.00 0.00 C
|
| 684 |
+
ATOM 684 CA ARG A 56 19.784 9.280 25.247 1.00 0.00 C
|
| 685 |
+
ATOM 685 CB ARG A 56 20.131 9.824 23.864 1.00 0.00 C
|
| 686 |
+
ATOM 686 CD ARG A 56 19.130 7.868 22.640 1.00 0.00 C
|
| 687 |
+
ATOM 687 CG ARG A 56 19.160 9.383 22.777 1.00 0.00 C
|
| 688 |
+
ATOM 688 CZ ARG A 56 20.682 6.048 22.019 1.00 0.00 C
|
| 689 |
+
ATOM 689 N ARG A 56 18.459 9.741 25.650 1.00 0.00 N
|
| 690 |
+
ATOM 690 NE ARG A 56 20.433 7.335 22.246 1.00 0.00 N
|
| 691 |
+
ATOM 691 NH1 ARG A 56 19.715 5.143 22.145 1.00 0.00 N
|
| 692 |
+
ATOM 692 NH2 ARG A 56 21.903 5.663 21.668 1.00 0.00 N
|
| 693 |
+
ATOM 693 O ARG A 56 21.733 8.943 26.605 1.00 0.00 O
|
| 694 |
+
ATOM 694 H ARG A 56 18.112 10.330 25.128 1.00 0.00 H
|
| 695 |
+
ATOM 695 HA ARG A 56 19.774 8.311 25.211 1.00 0.00 H
|
| 696 |
+
ATOM 696 HB2 ARG A 56 20.147 10.793 23.900 1.00 0.00 H
|
| 697 |
+
ATOM 697 HB3 ARG A 56 21.026 9.535 23.626 1.00 0.00 H
|
| 698 |
+
ATOM 698 HG2 ARG A 56 18.270 9.708 22.985 1.00 0.00 H
|
| 699 |
+
ATOM 699 HG3 ARG A 56 19.417 9.781 21.931 1.00 0.00 H
|
| 700 |
+
ATOM 700 HD2 ARG A 56 18.860 7.472 23.483 1.00 0.00 H
|
| 701 |
+
ATOM 701 HD3 ARG A 56 18.464 7.615 21.981 1.00 0.00 H
|
| 702 |
+
ATOM 702 HE ARG A 56 21.083 7.891 22.155 1.00 0.00 H
|
| 703 |
+
ATOM 703 HH11 ARG A 56 18.923 5.389 22.374 1.00 0.00 H
|
| 704 |
+
ATOM 704 HH12 ARG A 56 19.882 4.312 21.997 1.00 0.00 H
|
| 705 |
+
ATOM 705 HH21 ARG A 56 22.531 6.245 21.588 1.00 0.00 H
|
| 706 |
+
ATOM 706 HH22 ARG A 56 22.066 4.832 21.521 1.00 0.00 H
|
| 707 |
+
ATOM 707 C LEU A 57 21.681 10.571 28.999 1.00 0.00 C
|
| 708 |
+
ATOM 708 CA LEU A 57 21.666 11.438 27.737 1.00 0.00 C
|
| 709 |
+
ATOM 709 CB LEU A 57 21.313 12.878 28.114 1.00 0.00 C
|
| 710 |
+
ATOM 710 CD1 LEU A 57 23.607 13.680 28.642 1.00 0.00 C
|
| 711 |
+
ATOM 711 CD2 LEU A 57 21.616 14.880 29.573 1.00 0.00 C
|
| 712 |
+
ATOM 712 CG LEU A 57 22.196 13.524 29.182 1.00 0.00 C
|
| 713 |
+
ATOM 713 N LEU A 57 20.722 10.937 26.749 1.00 0.00 N
|
| 714 |
+
ATOM 714 O LEU A 57 22.743 10.211 29.503 1.00 0.00 O
|
| 715 |
+
ATOM 715 H LEU A 57 20.107 11.494 26.522 1.00 0.00 H
|
| 716 |
+
ATOM 716 HA LEU A 57 22.550 11.407 27.339 1.00 0.00 H
|
| 717 |
+
ATOM 717 HB2 LEU A 57 21.353 13.423 27.313 1.00 0.00 H
|
| 718 |
+
ATOM 718 HB3 LEU A 57 20.394 12.897 28.424 1.00 0.00 H
|
| 719 |
+
ATOM 719 HG LEU A 57 22.224 12.961 29.971 1.00 0.00 H
|
| 720 |
+
ATOM 720 HD11 LEU A 57 24.169 14.090 29.318 1.00 0.00 H
|
| 721 |
+
ATOM 721 HD12 LEU A 57 23.963 12.808 28.411 1.00 0.00 H
|
| 722 |
+
ATOM 722 HD13 LEU A 57 23.591 14.242 27.852 1.00 0.00 H
|
| 723 |
+
ATOM 723 HD21 LEU A 57 22.177 15.289 30.251 1.00 0.00 H
|
| 724 |
+
ATOM 724 HD22 LEU A 57 21.582 15.455 28.792 1.00 0.00 H
|
| 725 |
+
ATOM 725 HD23 LEU A 57 20.720 14.760 29.925 1.00 0.00 H
|
| 726 |
+
ATOM 726 C GLU A 58 20.997 8.011 30.577 1.00 0.00 C
|
| 727 |
+
ATOM 727 CA GLU A 58 20.416 9.418 30.720 1.00 0.00 C
|
| 728 |
+
ATOM 728 CB GLU A 58 18.962 9.339 31.208 1.00 0.00 C
|
| 729 |
+
ATOM 729 CD GLU A 58 17.432 8.981 33.202 1.00 0.00 C
|
| 730 |
+
ATOM 730 CG GLU A 58 18.846 8.882 32.659 1.00 0.00 C
|
| 731 |
+
ATOM 731 N GLU A 58 20.502 10.221 29.505 1.00 0.00 N
|
| 732 |
+
ATOM 732 O GLU A 58 21.277 7.344 31.571 1.00 0.00 O
|
| 733 |
+
ATOM 733 OE1 GLU A 58 17.255 8.853 34.436 1.00 0.00 O
|
| 734 |
+
ATOM 734 OE2 GLU A 58 16.501 9.186 32.393 1.00 0.00 O
|
| 735 |
+
ATOM 735 H GLU A 58 19.744 10.437 29.162 1.00 0.00 H
|
| 736 |
+
ATOM 736 HA GLU A 58 20.965 9.873 31.378 1.00 0.00 H
|
| 737 |
+
ATOM 737 HB2 GLU A 58 18.547 10.210 31.114 1.00 0.00 H
|
| 738 |
+
ATOM 738 HB3 GLU A 58 18.468 8.727 30.641 1.00 0.00 H
|
| 739 |
+
ATOM 739 HG2 GLU A 58 19.150 7.964 32.729 1.00 0.00 H
|
| 740 |
+
ATOM 740 HG3 GLU A 58 19.437 9.419 33.210 1.00 0.00 H
|
| 741 |
+
ATOM 741 C MET A 59 23.227 6.189 29.535 1.00 0.00 C
|
| 742 |
+
ATOM 742 CA MET A 59 21.754 6.234 29.129 1.00 0.00 C
|
| 743 |
+
ATOM 743 CB MET A 59 21.588 5.821 27.666 1.00 0.00 C
|
| 744 |
+
ATOM 744 CE MET A 59 18.099 5.131 25.506 1.00 0.00 C
|
| 745 |
+
ATOM 745 CG MET A 59 20.160 5.402 27.336 1.00 0.00 C
|
| 746 |
+
ATOM 746 N MET A 59 21.186 7.555 29.344 1.00 0.00 N
|
| 747 |
+
ATOM 747 O MET A 59 23.813 5.113 29.646 1.00 0.00 O
|
| 748 |
+
ATOM 748 SD MET A 59 19.907 5.058 25.600 1.00 0.00 S
|
| 749 |
+
ATOM 749 H MET A 59 20.994 7.990 28.627 1.00 0.00 H
|
| 750 |
+
ATOM 750 HA MET A 59 21.274 5.605 29.690 1.00 0.00 H
|
| 751 |
+
ATOM 751 HB2 MET A 59 21.846 6.560 27.093 1.00 0.00 H
|
| 752 |
+
ATOM 752 HB3 MET A 59 22.191 5.087 27.470 1.00 0.00 H
|
| 753 |
+
ATOM 753 HG2 MET A 59 19.934 4.612 27.852 1.00 0.00 H
|
| 754 |
+
ATOM 754 HG3 MET A 59 19.551 6.105 27.612 1.00 0.00 H
|
| 755 |
+
ATOM 755 HE1 MET A 59 17.815 4.958 24.595 1.00 0.00 H
|
| 756 |
+
ATOM 756 HE2 MET A 59 17.717 4.462 26.096 1.00 0.00 H
|
| 757 |
+
ATOM 757 HE3 MET A 59 17.796 6.012 25.777 1.00 0.00 H
|
| 758 |
+
ATOM 758 C TYR A 60 25.409 7.413 31.696 1.00 0.00 C
|
| 759 |
+
ATOM 759 CA TYR A 60 25.226 7.391 30.179 1.00 0.00 C
|
| 760 |
+
ATOM 760 CB TYR A 60 25.947 8.570 29.527 1.00 0.00 C
|
| 761 |
+
ATOM 761 CD1 TYR A 60 25.159 8.817 27.134 1.00 0.00 C
|
| 762 |
+
ATOM 762 CD2 TYR A 60 27.248 7.726 27.536 1.00 0.00 C
|
| 763 |
+
ATOM 763 CE1 TYR A 60 25.302 8.594 25.759 1.00 0.00 C
|
| 764 |
+
ATOM 764 CE2 TYR A 60 27.399 7.496 26.171 1.00 0.00 C
|
| 765 |
+
ATOM 765 CG TYR A 60 26.129 8.384 28.038 1.00 0.00 C
|
| 766 |
+
ATOM 766 CZ TYR A 60 26.425 7.930 25.290 1.00 0.00 C
|
| 767 |
+
ATOM 767 N TYR A 60 23.826 7.355 29.768 1.00 0.00 N
|
| 768 |
+
ATOM 768 O TYR A 60 26.525 7.531 32.199 1.00 0.00 O
|
| 769 |
+
ATOM 769 OH TYR A 60 26.571 7.688 23.943 1.00 0.00 O
|
| 770 |
+
ATOM 770 H TYR A 60 23.447 8.124 29.695 1.00 0.00 H
|
| 771 |
+
ATOM 771 HA TYR A 60 25.626 6.563 29.870 1.00 0.00 H
|
| 772 |
+
ATOM 772 HB2 TYR A 60 25.444 9.383 29.689 1.00 0.00 H
|
| 773 |
+
ATOM 773 HB3 TYR A 60 26.815 8.686 29.944 1.00 0.00 H
|
| 774 |
+
ATOM 774 HD1 TYR A 60 24.405 9.261 27.450 1.00 0.00 H
|
| 775 |
+
ATOM 775 HD2 TYR A 60 27.907 7.434 28.123 1.00 0.00 H
|
| 776 |
+
ATOM 776 HE1 TYR A 60 24.649 8.889 25.166 1.00 0.00 H
|
| 777 |
+
ATOM 777 HE2 TYR A 60 28.152 7.052 25.853 1.00 0.00 H
|
| 778 |
+
ATOM 778 HH TYR A 60 27.387 7.614 23.758 1.00 0.00 H
|
| 779 |
+
ATOM 779 C CYS A 61 24.783 5.845 34.311 1.00 0.00 C
|
| 780 |
+
ATOM 780 CA CYS A 61 24.391 7.255 33.883 1.00 0.00 C
|
| 781 |
+
ATOM 781 CB CYS A 61 23.044 7.577 34.517 1.00 0.00 C
|
| 782 |
+
ATOM 782 N CYS A 61 24.308 7.297 32.429 1.00 0.00 N
|
| 783 |
+
ATOM 783 O CYS A 61 24.285 4.867 33.760 1.00 0.00 O
|
| 784 |
+
ATOM 784 SG CYS A 61 22.412 9.251 34.251 1.00 0.00 S
|
| 785 |
+
ATOM 785 H CYS A 61 23.512 7.242 32.109 1.00 0.00 H
|
| 786 |
+
ATOM 786 HA CYS A 61 25.046 7.910 34.171 1.00 0.00 H
|
| 787 |
+
ATOM 787 HB2 CYS A 61 22.389 6.947 34.177 1.00 0.00 H
|
| 788 |
+
ATOM 788 HB3 CYS A 61 23.114 7.426 35.473 1.00 0.00 H
|
| 789 |
+
ATOM 789 C ALA A 62 24.925 3.816 36.562 1.00 0.00 C
|
| 790 |
+
ATOM 790 CA ALA A 62 26.092 4.445 35.800 1.00 0.00 C
|
| 791 |
+
ATOM 791 CB ALA A 62 27.295 4.613 36.720 1.00 0.00 C
|
| 792 |
+
ATOM 792 N ALA A 62 25.666 5.743 35.296 1.00 0.00 N
|
| 793 |
+
ATOM 793 O ALA A 62 23.958 4.498 36.904 1.00 0.00 O
|
| 794 |
+
ATOM 794 H ALA A 62 26.032 6.416 35.687 1.00 0.00 H
|
| 795 |
+
ATOM 795 HA ALA A 62 26.351 3.870 35.063 1.00 0.00 H
|
| 796 |
+
ATOM 796 HB1 ALA A 62 27.573 3.745 37.052 1.00 0.00 H
|
| 797 |
+
ATOM 797 HB2 ALA A 62 28.025 5.019 36.227 1.00 0.00 H
|
| 798 |
+
ATOM 798 HB3 ALA A 62 27.054 5.182 37.468 1.00 0.00 H
|
| 799 |
+
ATOM 799 C PRO A 63 23.867 2.163 39.053 1.00 0.00 C
|
| 800 |
+
ATOM 800 CA PRO A 63 23.912 1.834 37.557 1.00 0.00 C
|
| 801 |
+
ATOM 801 CB PRO A 63 24.189 0.356 37.293 1.00 0.00 C
|
| 802 |
+
ATOM 802 CD PRO A 63 26.011 1.532 36.381 1.00 0.00 C
|
| 803 |
+
ATOM 803 CG PRO A 63 25.691 0.314 37.226 1.00 0.00 C
|
| 804 |
+
ATOM 804 N PRO A 63 24.996 2.504 36.830 1.00 0.00 N
|
| 805 |
+
ATOM 805 O PRO A 63 24.842 2.663 39.624 1.00 0.00 O
|
| 806 |
+
ATOM 806 HA PRO A 63 23.037 2.125 37.255 1.00 0.00 H
|
| 807 |
+
ATOM 807 HB2 PRO A 63 23.843 -0.209 38.002 1.00 0.00 H
|
| 808 |
+
ATOM 808 HB3 PRO A 63 23.782 0.054 36.466 1.00 0.00 H
|
| 809 |
+
ATOM 809 HG2 PRO A 63 26.094 0.368 38.107 1.00 0.00 H
|
| 810 |
+
ATOM 810 HG3 PRO A 63 26.012 -0.505 36.817 1.00 0.00 H
|
| 811 |
+
ATOM 811 HD2 PRO A 63 26.913 1.853 36.537 1.00 0.00 H
|
| 812 |
+
ATOM 812 HD3 PRO A 63 25.937 1.344 35.432 1.00 0.00 H
|
| 813 |
+
ATOM 813 C LEU A 64 23.271 1.054 41.913 1.00 0.00 C
|
| 814 |
+
ATOM 814 CA LEU A 64 22.545 2.129 41.105 1.00 0.00 C
|
| 815 |
+
ATOM 815 CB LEU A 64 21.056 2.117 41.472 1.00 0.00 C
|
| 816 |
+
ATOM 816 CD1 LEU A 64 19.928 2.679 39.310 1.00 0.00 C
|
| 817 |
+
ATOM 817 CD2 LEU A 64 18.766 3.096 41.472 1.00 0.00 C
|
| 818 |
+
ATOM 818 CG LEU A 64 20.109 3.091 40.763 1.00 0.00 C
|
| 819 |
+
ATOM 819 N LEU A 64 22.726 1.881 39.678 1.00 0.00 N
|
| 820 |
+
ATOM 820 O LEU A 64 22.604 0.370 42.718 1.00 0.00 O
|
| 821 |
+
ATOM 821 H LEU A 64 22.038 1.542 39.288 1.00 0.00 H
|
| 822 |
+
ATOM 822 HA LEU A 64 22.913 3.002 41.313 1.00 0.00 H
|
| 823 |
+
ATOM 823 HB2 LEU A 64 20.723 1.219 41.316 1.00 0.00 H
|
| 824 |
+
ATOM 824 HB3 LEU A 64 20.988 2.284 42.425 1.00 0.00 H
|
| 825 |
+
ATOM 825 HG LEU A 64 20.490 3.983 40.788 1.00 0.00 H
|
| 826 |
+
ATOM 826 HD11 LEU A 64 19.328 3.301 38.870 1.00 0.00 H
|
| 827 |
+
ATOM 827 HD12 LEU A 64 20.788 2.688 38.861 1.00 0.00 H
|
| 828 |
+
ATOM 828 HD13 LEU A 64 19.553 1.785 39.271 1.00 0.00 H
|
| 829 |
+
ATOM 829 HD21 LEU A 64 18.166 3.712 41.024 1.00 0.00 H
|
| 830 |
+
ATOM 830 HD22 LEU A 64 18.386 2.204 41.453 1.00 0.00 H
|
| 831 |
+
ATOM 831 HD23 LEU A 64 18.887 3.375 42.393 1.00 0.00 H
|
| 832 |
+
TER 832 LEU A 64
|
| 833 |
+
END
|
1jld/1jld_ligand.mol2
ADDED
|
@@ -0,0 +1,216 @@
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|
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|
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|
|
|
|
|
|
|
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|
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|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1jld_ligand
|
| 7 |
+
99 101 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O 51.4700 25.4350 9.3670 O.2 1 0PP -0.3762
|
| 14 |
+
2 C 50.5590 24.7130 8.9000 C.2 1 0PP 0.2292
|
| 15 |
+
3 N1 48.1710 24.2520 8.6240 N.ar 1 0PP -0.2737
|
| 16 |
+
4 C2 49.1780 25.0630 9.0140 C.ar 1 0PP 0.1219
|
| 17 |
+
5 C3 48.7950 26.2640 9.6010 C.ar 1 0PP -0.0136
|
| 18 |
+
6 C4 47.4710 26.5910 9.7860 C.ar 1 0PP -0.0314
|
| 19 |
+
7 C4A 46.4930 25.6790 9.4010 C.ar 1 0PP 0.0097
|
| 20 |
+
8 C5 45.1340 25.9660 9.6050 C.ar 1 0PP -0.0444
|
| 21 |
+
9 C6 44.1780 25.0330 9.2070 C.ar 1 0PP -0.0546
|
| 22 |
+
10 C7 44.5670 23.8590 8.5830 C.ar 1 0PP -0.0545
|
| 23 |
+
11 C8 45.9120 23.5790 8.4230 C.ar 1 0PP -0.0370
|
| 24 |
+
12 C8A 46.8650 24.4980 8.8280 C.ar 1 0PP 0.0527
|
| 25 |
+
13 N 50.8130 23.5560 8.2440 N.am 1 0PP -0.2598
|
| 26 |
+
14 CA 52.0030 22.8000 7.8570 C.3 1 0PP 0.1562
|
| 27 |
+
15 C 51.9010 22.5860 6.3820 C.2 1 0PP 0.2047
|
| 28 |
+
16 O 51.5660 21.5230 5.8780 O.2 1 0PP -0.3944
|
| 29 |
+
17 CB 52.2940 21.5030 8.6990 C.3 1 0PP 0.0924
|
| 30 |
+
18 OG1 52.2630 21.7830 10.0830 O.3 1 0PP -0.3874
|
| 31 |
+
19 CG2 53.6660 20.9320 8.4200 C.3 1 0PP -0.0346
|
| 32 |
+
20 CM 53.0020 23.2400 1.9740 C.3 1 0PP 0.0592
|
| 33 |
+
21 N 52.1260 23.6900 5.6800 N.am 1 0PP -0.2774
|
| 34 |
+
22 CA 51.9530 23.7360 4.2490 C.3 1 0PP 0.0792
|
| 35 |
+
23 CB 51.4800 25.1470 3.9090 C.3 1 0PP 0.0065
|
| 36 |
+
24 CG 50.2000 25.4940 4.6090 C.ar 1 0PP -0.0408
|
| 37 |
+
25 CD1 49.0140 24.8240 4.3060 C.ar 1 0PP -0.0603
|
| 38 |
+
26 CD2 50.1550 26.4840 5.5930 C.ar 1 0PP -0.0603
|
| 39 |
+
27 CE1 47.8180 25.1670 4.9520 C.ar 1 0PP -0.0686
|
| 40 |
+
28 CE2 48.9750 26.8020 6.2710 C.ar 1 0PP -0.0686
|
| 41 |
+
29 CZ 47.7900 26.1530 5.9400 C.ar 1 0PP -0.0687
|
| 42 |
+
30 C 53.1780 23.2420 3.4810 C.3 1 0PP 0.0998
|
| 43 |
+
31 O 54.2820 24.0700 3.7580 O.3 1 0PP -0.3873
|
| 44 |
+
32 N' 53.8160 22.1940 1.3720 N.am 1 0PP -0.2840
|
| 45 |
+
33 C' 53.3310 21.0160 1.0390 C.2 1 0PP 0.1819
|
| 46 |
+
34 O' 52.1730 20.6780 1.2170 O.2 1 0PP -0.3966
|
| 47 |
+
35 C2' 54.3530 20.0750 0.4120 C.3 1 0PP 0.0702
|
| 48 |
+
36 CT1 55.0150 19.0140 1.3740 C.3 1 0PP -0.0160
|
| 49 |
+
37 CT2 54.1180 17.8190 1.6870 C.3 1 0PP -0.0576
|
| 50 |
+
38 CT3 56.2290 18.4800 0.6270 C.3 1 0PP -0.0576
|
| 51 |
+
39 CT4 55.3950 19.6960 2.6770 C.3 1 0PP -0.0576
|
| 52 |
+
40 C1' 53.7680 19.5300 -0.9070 C.3 1 0PP 0.0573
|
| 53 |
+
41 C 53.5070 20.6100 -1.9390 C.2 1 0PP 0.1788
|
| 54 |
+
42 O 54.4620 21.3520 -2.5570 O.2 1 0PP -0.3969
|
| 55 |
+
43 N 52.2540 20.8780 -2.3260 N.am 1 0PP -0.2838
|
| 56 |
+
44 C3 51.9150 21.8640 -3.3120 C.3 1 0PP 0.0415
|
| 57 |
+
45 C4 51.3430 21.1730 -4.5400 C.3 1 0PP -0.0327
|
| 58 |
+
46 C5 52.0920 19.8800 -4.9720 C.3 1 0PP -0.0632
|
| 59 |
+
47 C2 50.8200 22.7680 -2.7800 C.3 1 0PP -0.0327
|
| 60 |
+
48 C1 51.1740 23.6170 -1.5270 C.3 1 0PP -0.0632
|
| 61 |
+
49 H1 49.5601 26.9617 9.9216 H 1 0PP 0.0729
|
| 62 |
+
50 H2 47.1946 27.5431 10.2243 H 1 0PP 0.0774
|
| 63 |
+
51 H3 44.8324 26.8999 10.0655 H 1 0PP 0.0657
|
| 64 |
+
52 H4 43.1266 25.2267 9.3864 H 1 0PP 0.0652
|
| 65 |
+
53 H5 43.8197 23.1620 8.2213 H 1 0PP 0.0657
|
| 66 |
+
54 H6 46.2203 22.6389 7.9800 H 1 0PP 0.0653
|
| 67 |
+
55 H7 49.9718 23.1029 7.9489 H 1 0PP 0.1882
|
| 68 |
+
56 H8 52.8688 23.4564 8.0289 H 1 0PP 0.0826
|
| 69 |
+
57 H9 51.5289 20.7511 8.4556 H 1 0PP 0.0639
|
| 70 |
+
58 H10 52.4410 20.9870 10.5700 H 1 0PP 0.2101
|
| 71 |
+
59 H11 53.8190 20.0303 9.0311 H 1 0PP 0.0257
|
| 72 |
+
60 H12 54.4325 21.6798 8.6715 H 1 0PP 0.0257
|
| 73 |
+
61 H13 53.7446 20.6704 7.3545 H 1 0PP 0.0257
|
| 74 |
+
62 H14 53.3098 24.2163 1.5713 H 1 0PP 0.0546
|
| 75 |
+
63 H15 51.9440 23.0607 1.7324 H 1 0PP 0.0546
|
| 76 |
+
64 H16 52.4248 24.5157 6.1585 H 1 0PP 0.1857
|
| 77 |
+
65 H17 51.1353 23.0479 3.9885 H 1 0PP 0.0605
|
| 78 |
+
66 H18 51.3208 25.2162 2.8228 H 1 0PP 0.0449
|
| 79 |
+
67 H19 52.2565 25.8647 4.2123 H 1 0PP 0.0449
|
| 80 |
+
68 H20 49.0175 24.0323 3.5655 H 1 0PP 0.0557
|
| 81 |
+
69 H21 51.0633 27.0224 5.8385 H 1 0PP 0.0557
|
| 82 |
+
70 H22 46.9002 24.6584 4.6800 H 1 0PP 0.0599
|
| 83 |
+
71 H23 48.9832 27.5527 7.0530 H 1 0PP 0.0599
|
| 84 |
+
72 H24 46.8624 26.4080 6.4397 H 1 0PP 0.0559
|
| 85 |
+
73 H25 53.3964 22.2158 3.8114 H 1 0PP 0.0638
|
| 86 |
+
74 H26 54.1075 24.9467 3.4364 H 1 0PP 0.2100
|
| 87 |
+
75 H27 54.7845 22.3779 1.2043 H 1 0PP 0.1852
|
| 88 |
+
76 H28 55.1940 20.7180 0.1131 H 1 0PP 0.0568
|
| 89 |
+
77 H29 54.6483 17.1287 2.3596 H 1 0PP 0.0236
|
| 90 |
+
78 H30 53.8631 17.2972 0.7528 H 1 0PP 0.0236
|
| 91 |
+
79 H31 53.1964 18.1700 2.1742 H 1 0PP 0.0236
|
| 92 |
+
80 H32 56.9041 19.3131 0.3815 H 1 0PP 0.0236
|
| 93 |
+
81 H33 55.9015 17.9879 -0.3007 H 1 0PP 0.0236
|
| 94 |
+
82 H34 56.7588 17.7532 1.2603 H 1 0PP 0.0236
|
| 95 |
+
83 H35 56.0421 20.5596 2.4637 H 1 0PP 0.0236
|
| 96 |
+
84 H36 55.9336 18.9843 3.3199 H 1 0PP 0.0236
|
| 97 |
+
85 H37 54.4846 20.0381 3.1909 H 1 0PP 0.0236
|
| 98 |
+
86 H38 52.8176 19.0230 -0.6843 H 1 0PP 0.0530
|
| 99 |
+
87 H39 54.4791 18.8061 -1.3315 H 1 0PP 0.0530
|
| 100 |
+
88 H40 51.5101 20.3605 -1.9030 H 1 0PP 0.1854
|
| 101 |
+
89 H41 52.8061 22.4517 -3.5774 H 1 0PP 0.0556
|
| 102 |
+
90 H42 51.3766 21.8838 -5.3788 H 1 0PP 0.0285
|
| 103 |
+
91 H43 50.2973 20.9069 -4.3264 H 1 0PP 0.0285
|
| 104 |
+
92 H44 51.6068 19.4557 -5.8634 H 1 0PP 0.0230
|
| 105 |
+
93 H45 52.0597 19.1465 -4.1529 H 1 0PP 0.0230
|
| 106 |
+
94 H46 53.1391 20.1233 -5.2053 H 1 0PP 0.0230
|
| 107 |
+
95 H47 49.9583 22.1345 -2.5227 H 1 0PP 0.0285
|
| 108 |
+
96 H48 50.5376 23.4617 -3.5856 H 1 0PP 0.0285
|
| 109 |
+
97 H49 50.3046 24.2266 -1.2396 H 1 0PP 0.0230
|
| 110 |
+
98 H50 52.0235 24.2762 -1.7588 H 1 0PP 0.0230
|
| 111 |
+
99 H51 51.4443 22.9491 -0.6959 H 1 0PP 0.0230
|
| 112 |
+
@<TRIPOS>BOND
|
| 113 |
+
1 2 1 2
|
| 114 |
+
2 2 4 1
|
| 115 |
+
3 4 3 ar
|
| 116 |
+
4 4 5 ar
|
| 117 |
+
5 5 6 ar
|
| 118 |
+
6 6 7 ar
|
| 119 |
+
7 12 7 ar
|
| 120 |
+
8 7 8 ar
|
| 121 |
+
9 8 9 ar
|
| 122 |
+
10 10 9 ar
|
| 123 |
+
11 11 10 ar
|
| 124 |
+
12 12 11 ar
|
| 125 |
+
13 3 12 ar
|
| 126 |
+
14 15 14 1
|
| 127 |
+
15 14 17 1
|
| 128 |
+
16 14 13 1
|
| 129 |
+
17 17 18 1
|
| 130 |
+
18 17 19 1
|
| 131 |
+
19 15 16 2
|
| 132 |
+
20 30 20 1
|
| 133 |
+
21 30 31 1
|
| 134 |
+
22 22 30 1
|
| 135 |
+
23 22 23 1
|
| 136 |
+
24 21 22 1
|
| 137 |
+
25 23 24 1
|
| 138 |
+
26 24 26 ar
|
| 139 |
+
27 24 25 ar
|
| 140 |
+
28 25 27 ar
|
| 141 |
+
29 27 29 ar
|
| 142 |
+
30 28 29 ar
|
| 143 |
+
31 26 28 ar
|
| 144 |
+
32 32 33 am
|
| 145 |
+
33 33 35 1
|
| 146 |
+
34 33 34 2
|
| 147 |
+
35 35 40 1
|
| 148 |
+
36 35 36 1
|
| 149 |
+
37 36 39 1
|
| 150 |
+
38 36 38 1
|
| 151 |
+
39 36 37 1
|
| 152 |
+
40 40 41 1
|
| 153 |
+
41 41 43 am
|
| 154 |
+
42 41 42 2
|
| 155 |
+
43 43 44 1
|
| 156 |
+
44 44 47 1
|
| 157 |
+
45 44 45 1
|
| 158 |
+
46 45 46 1
|
| 159 |
+
47 47 48 1
|
| 160 |
+
48 13 2 am
|
| 161 |
+
49 20 32 1
|
| 162 |
+
50 21 15 am
|
| 163 |
+
51 5 49 1
|
| 164 |
+
52 6 50 1
|
| 165 |
+
53 8 51 1
|
| 166 |
+
54 9 52 1
|
| 167 |
+
55 10 53 1
|
| 168 |
+
56 11 54 1
|
| 169 |
+
57 13 55 1
|
| 170 |
+
58 14 56 1
|
| 171 |
+
59 17 57 1
|
| 172 |
+
60 18 58 1
|
| 173 |
+
61 19 59 1
|
| 174 |
+
62 19 60 1
|
| 175 |
+
63 19 61 1
|
| 176 |
+
64 20 62 1
|
| 177 |
+
65 20 63 1
|
| 178 |
+
66 21 64 1
|
| 179 |
+
67 22 65 1
|
| 180 |
+
68 23 66 1
|
| 181 |
+
69 23 67 1
|
| 182 |
+
70 25 68 1
|
| 183 |
+
71 26 69 1
|
| 184 |
+
72 27 70 1
|
| 185 |
+
73 28 71 1
|
| 186 |
+
74 29 72 1
|
| 187 |
+
75 30 73 1
|
| 188 |
+
76 31 74 1
|
| 189 |
+
77 32 75 1
|
| 190 |
+
78 35 76 1
|
| 191 |
+
79 37 77 1
|
| 192 |
+
80 37 78 1
|
| 193 |
+
81 37 79 1
|
| 194 |
+
82 38 80 1
|
| 195 |
+
83 38 81 1
|
| 196 |
+
84 38 82 1
|
| 197 |
+
85 39 83 1
|
| 198 |
+
86 39 84 1
|
| 199 |
+
87 39 85 1
|
| 200 |
+
88 40 86 1
|
| 201 |
+
89 40 87 1
|
| 202 |
+
90 43 88 1
|
| 203 |
+
91 44 89 1
|
| 204 |
+
92 45 90 1
|
| 205 |
+
93 45 91 1
|
| 206 |
+
94 46 92 1
|
| 207 |
+
95 46 93 1
|
| 208 |
+
96 46 94 1
|
| 209 |
+
97 47 95 1
|
| 210 |
+
98 47 96 1
|
| 211 |
+
99 48 97 1
|
| 212 |
+
100 48 98 1
|
| 213 |
+
101 48 99 1
|
| 214 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 215 |
+
1 0PP 1
|
| 216 |
+
|
1jld/1jld_ligand.sdf
ADDED
|
@@ -0,0 +1,206 @@
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|
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|
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|
|
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|
|
|
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|
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|
|
|
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|
|
|
|
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|
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|
|
|
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|
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|
|
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|
|
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|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
|
|
|
|
|
|
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|
|
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|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
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|
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|
|
|
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|
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|
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|
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|
|
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|
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|
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|
|
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|
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|
|
|
|
|
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|
|
| 1 |
+
1jld_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
99101 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
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51.4700 25.4350 9.3670 O 0 0 0 0 0
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50.5590 24.7130 8.9000 C 0 0 0 0 0
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48.1710 24.2520 8.6240 N 0 0 0 0 0
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49.1780 25.0630 9.0140 C 0 0 0 0 0
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48.7950 26.2640 9.6010 C 0 0 0 0 0
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47.4710 26.5910 9.7860 C 0 0 0 0 0
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46.4930 25.6790 9.4010 C 0 0 0 0 0
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45.1340 25.9660 9.6050 C 0 0 0 0 0
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44.1780 25.0330 9.2070 C 0 0 0 0 0
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44.5670 23.8590 8.5830 C 0 0 0 0 0
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50.8130 23.5560 8.2440 N 0 0 0 0 0
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52.0030 22.8000 7.8570 C 0 0 0 0 0
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51.9010 22.5860 6.3820 C 0 0 0 0 0
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51.5660 21.5230 5.8780 O 0 0 0 0 0
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52.2940 21.5030 8.6990 C 0 0 0 0 0
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52.2630 21.7830 10.0830 O 0 0 0 0 0
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53.6660 20.9320 8.4200 C 0 0 0 0 0
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53.0020 23.2400 1.9740 C 0 0 0 0 0
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52.1260 23.6900 5.6800 N 0 0 0 0 0
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51.9530 23.7360 4.2490 C 0 0 0 0 0
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| 27 |
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51.4800 25.1470 3.9090 C 0 0 0 0 0
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| 28 |
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50.2000 25.4940 4.6090 C 0 0 0 0 0
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49.0140 24.8240 4.3060 C 0 0 0 0 0
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| 30 |
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50.1550 26.4840 5.5930 C 0 0 0 0 0
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| 31 |
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47.8180 25.1670 4.9520 C 0 0 0 0 0
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| 32 |
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48.9750 26.8020 6.2710 C 0 0 0 0 0
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| 33 |
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47.7900 26.1530 5.9400 C 0 0 0 0 0
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| 34 |
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53.1780 23.2420 3.4810 C 0 0 0 0 0
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| 35 |
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54.2820 24.0700 3.7580 O 0 0 0 0 0
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| 36 |
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53.8160 22.1940 1.3720 N 0 0 0 0 0
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53.3310 21.0160 1.0390 C 0 0 0 0 0
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| 38 |
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52.1730 20.6780 1.2170 O 0 0 0 0 0
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| 39 |
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54.3530 20.0750 0.4120 C 0 0 0 0 0
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| 40 |
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55.0150 19.0140 1.3740 C 0 0 0 0 0
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54.1180 17.8190 1.6870 C 0 0 0 0 0
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| 42 |
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56.2290 18.4800 0.6270 C 0 0 0 0 0
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| 43 |
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55.3950 19.6960 2.6770 C 0 0 0 0 0
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| 44 |
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53.7680 19.5300 -0.9070 C 0 0 0 0 0
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53.5070 20.6100 -1.9390 C 0 0 0 0 0
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54.4620 21.3520 -2.5570 O 0 0 0 0 0
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| 47 |
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52.2540 20.8780 -2.3260 N 0 0 0 0 0
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51.9150 21.8640 -3.3120 C 0 0 0 0 0
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51.3430 21.1730 -4.5400 C 0 0 0 0 0
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52.0920 19.8800 -4.9720 C 0 0 0 0 0
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50.8200 22.7680 -2.7800 C 0 0 0 0 0
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51.1740 23.6170 -1.5270 C 0 0 0 0 0
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49.5644 26.9656 9.9234 H 0 0 0 0 0
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47.1931 27.5484 10.2267 H 0 0 0 0 0
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44.8308 26.9050 10.0680 H 0 0 0 0 0
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46.2220 22.6337 7.9775 H 0 0 0 0 0
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49.9550 23.0939 7.9430 H 0 0 0 0 0
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52.8961 23.3769 8.0972 H 0 0 0 0 0
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51.5205 20.7909 8.4116 H 0 0 0 0 0
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52.4429 20.9786 10.5752 H 0 0 0 0 0
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53.7426 20.6733 7.3639 H 0 0 0 0 0
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54.4245 21.6739 8.6696 H 0 0 0 0 0
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53.3141 24.2063 1.5779 H 0 0 0 0 0
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52.4308 24.5322 6.1681 H 0 0 0 0 0
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51.1927 23.0288 3.9174 H 0 0 0 0 0
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52.2470 25.8508 4.2322 H 0 0 0 0 0
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| 87 |
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56.1029 20.4992 2.4722 H 0 0 0 0 0
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| 88 |
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| 89 |
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| 141 |
+
36 38 1 0 0 0
|
| 142 |
+
36 37 1 0 0 0
|
| 143 |
+
40 41 1 0 0 0
|
| 144 |
+
41 43 1 0 0 0
|
| 145 |
+
41 42 2 0 0 0
|
| 146 |
+
43 44 1 0 0 0
|
| 147 |
+
44 47 1 0 0 0
|
| 148 |
+
44 45 1 0 0 0
|
| 149 |
+
45 46 1 0 0 0
|
| 150 |
+
47 48 1 0 0 0
|
| 151 |
+
13 2 1 0 0 0
|
| 152 |
+
20 32 1 0 0 0
|
| 153 |
+
21 15 1 0 0 0
|
| 154 |
+
5 49 1 0 0 0
|
| 155 |
+
6 50 1 0 0 0
|
| 156 |
+
8 51 1 0 0 0
|
| 157 |
+
9 52 1 0 0 0
|
| 158 |
+
10 53 1 0 0 0
|
| 159 |
+
11 54 1 0 0 0
|
| 160 |
+
13 55 1 0 0 0
|
| 161 |
+
14 56 1 0 0 0
|
| 162 |
+
17 57 1 0 0 0
|
| 163 |
+
18 58 1 0 0 0
|
| 164 |
+
19 59 1 0 0 0
|
| 165 |
+
19 60 1 0 0 0
|
| 166 |
+
19 61 1 0 0 0
|
| 167 |
+
20 62 1 0 0 0
|
| 168 |
+
20 63 1 0 0 0
|
| 169 |
+
21 64 1 0 0 0
|
| 170 |
+
22 65 1 0 0 0
|
| 171 |
+
23 66 1 0 0 0
|
| 172 |
+
23 67 1 0 0 0
|
| 173 |
+
25 68 1 0 0 0
|
| 174 |
+
26 69 1 0 0 0
|
| 175 |
+
27 70 1 0 0 0
|
| 176 |
+
28 71 1 0 0 0
|
| 177 |
+
29 72 1 0 0 0
|
| 178 |
+
30 73 1 0 0 0
|
| 179 |
+
31 74 1 0 0 0
|
| 180 |
+
32 75 1 0 0 0
|
| 181 |
+
35 76 1 0 0 0
|
| 182 |
+
37 77 1 0 0 0
|
| 183 |
+
37 78 1 0 0 0
|
| 184 |
+
37 79 1 0 0 0
|
| 185 |
+
38 80 1 0 0 0
|
| 186 |
+
38 81 1 0 0 0
|
| 187 |
+
38 82 1 0 0 0
|
| 188 |
+
39 83 1 0 0 0
|
| 189 |
+
39 84 1 0 0 0
|
| 190 |
+
39 85 1 0 0 0
|
| 191 |
+
40 86 1 0 0 0
|
| 192 |
+
40 87 1 0 0 0
|
| 193 |
+
43 88 1 0 0 0
|
| 194 |
+
44 89 1 0 0 0
|
| 195 |
+
45 90 1 0 0 0
|
| 196 |
+
45 91 1 0 0 0
|
| 197 |
+
46 92 1 0 0 0
|
| 198 |
+
46 93 1 0 0 0
|
| 199 |
+
46 94 1 0 0 0
|
| 200 |
+
47 95 1 0 0 0
|
| 201 |
+
47 96 1 0 0 0
|
| 202 |
+
48 97 1 0 0 0
|
| 203 |
+
48 98 1 0 0 0
|
| 204 |
+
48 99 1 0 0 0
|
| 205 |
+
M END
|
| 206 |
+
$$$$
|
1jld/1jld_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jld/1jld_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ksn/1ksn_ligand.mol2
ADDED
|
@@ -0,0 +1,138 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ksn_ligand
|
| 7 |
+
60 62 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 6.6430 0.2470 17.8810 C.ar 1 FXV 0.0264
|
| 14 |
+
2 C2 7.3750 0.8760 18.9420 C.ar 1 FXV 0.0856
|
| 15 |
+
3 C3 8.7800 0.5740 19.0640 C.ar 1 FXV 0.0264
|
| 16 |
+
4 C4 9.4060 -0.3310 18.1450 C.ar 1 FXV 0.0770
|
| 17 |
+
5 N1 8.6940 -0.9280 17.1340 N.ar 1 FXV -0.1334
|
| 18 |
+
6 C6 7.3370 -0.6420 17.0070 C.ar 1 FXV 0.0770
|
| 19 |
+
7 C7 6.7400 3.9330 21.2570 C.ar 1 FXV 0.0183
|
| 20 |
+
8 C8 5.3630 3.6970 21.6850 C.ar 1 FXV 0.1134
|
| 21 |
+
9 C9 4.6930 2.5190 21.1940 C.ar 1 FXV 0.0183
|
| 22 |
+
10 C10 5.3450 1.6040 20.3140 C.ar 1 FXV 0.0186
|
| 23 |
+
11 C11 6.6950 1.8250 19.8820 C.ar 1 FXV 0.0831
|
| 24 |
+
12 C12 7.3700 2.9970 20.3700 C.ar 1 FXV 0.0186
|
| 25 |
+
13 C13 4.6220 4.5930 22.5660 C.2 1 FXV 0.2552
|
| 26 |
+
14 N14 5.0990 5.8520 22.6160 N.am 1 FXV -0.2716
|
| 27 |
+
15 C15 4.4840 6.8990 23.3920 C.3 1 FXV 0.0622
|
| 28 |
+
16 C16 3.8060 7.8740 22.4050 C.3 1 FXV -0.0393
|
| 29 |
+
17 C17 5.5890 7.5560 24.3010 C.3 1 FXV 0.0921
|
| 30 |
+
18 C18 4.9640 8.6890 25.1360 C.2 1 FXV 0.2408
|
| 31 |
+
19 O19 3.8600 8.2640 25.8080 O.3 1 FXV -0.2798
|
| 32 |
+
20 C20 6.8610 8.0770 23.4910 C.3 1 FXV 0.0041
|
| 33 |
+
21 C23 8.4840 7.4690 25.4770 C.ar 1 FXV -0.0549
|
| 34 |
+
22 C24 9.7170 7.6990 26.2280 C.ar 1 FXV 0.0192
|
| 35 |
+
23 C25 10.6090 8.7590 25.7890 C.ar 1 FXV -0.0635
|
| 36 |
+
24 C26 10.2870 9.5570 24.6450 C.ar 1 FXV -0.0686
|
| 37 |
+
25 C27 9.0690 9.3220 23.9130 C.ar 1 FXV -0.0602
|
| 38 |
+
26 C28 8.1480 8.2810 24.3060 C.ar 1 FXV -0.0404
|
| 39 |
+
27 C29 10.0580 6.8890 27.4000 C.cat 1 FXV 0.2340
|
| 40 |
+
28 N30 11.3210 6.7490 27.8130 N.pl3 1 FXV -0.2722
|
| 41 |
+
29 N31 9.0740 6.2750 28.0810 N.pl3 1 FXV -0.2722
|
| 42 |
+
30 O32 5.3900 9.7910 25.1720 O.2 1 FXV -0.3698
|
| 43 |
+
31 O33 3.6160 4.2310 23.2050 O.2 1 FXV -0.3479
|
| 44 |
+
32 C34 3.0950 9.1320 26.6480 C.3 1 FXV 0.0658
|
| 45 |
+
33 O1 9.2870 -1.7890 16.2600 O.2 1 FXV -0.1649
|
| 46 |
+
34 H1 5.5854 0.4428 17.7460 H 1 FXV 0.1001
|
| 47 |
+
35 H2 9.3646 1.0328 19.8532 H 1 FXV 0.1001
|
| 48 |
+
36 H3 10.4627 -0.5484 18.2504 H 1 FXV 0.0958
|
| 49 |
+
37 H4 6.7818 -1.1172 16.2064 H 1 FXV 0.0958
|
| 50 |
+
38 H5 7.2800 4.8058 21.6057 H 1 FXV 0.0873
|
| 51 |
+
39 H6 3.6715 2.3238 21.4999 H 1 FXV 0.0873
|
| 52 |
+
40 H7 4.8111 0.7271 19.9661 H 1 FXV 0.0963
|
| 53 |
+
41 H8 8.3914 3.1802 20.0567 H 1 FXV 0.0963
|
| 54 |
+
42 H9 5.9201 6.0707 22.0888 H 1 FXV 0.1860
|
| 55 |
+
43 H10 3.7096 6.4702 24.0450 H 1 FXV 0.0584
|
| 56 |
+
44 H11 3.3250 8.6885 22.9664 H 1 FXV 0.0254
|
| 57 |
+
45 H12 3.0472 7.3343 21.8194 H 1 FXV 0.0254
|
| 58 |
+
46 H13 4.5629 8.2938 21.7261 H 1 FXV 0.0254
|
| 59 |
+
47 H14 5.9446 6.7812 24.9961 H 1 FXV 0.0599
|
| 60 |
+
48 H15 6.5961 9.0423 23.0350 H 1 FXV 0.0455
|
| 61 |
+
49 H16 7.0777 7.3447 22.6994 H 1 FXV 0.0455
|
| 62 |
+
50 H17 7.8068 6.6836 25.7926 H 1 FXV 0.0556
|
| 63 |
+
51 H18 11.5274 8.9473 26.3333 H 1 FXV 0.0559
|
| 64 |
+
52 H19 10.9635 10.3424 24.3279 H 1 FXV 0.0599
|
| 65 |
+
53 H20 8.8392 9.9379 23.0511 H 1 FXV 0.0557
|
| 66 |
+
54 H21 11.5314 6.1731 28.6407 H 1 FXV 0.3181
|
| 67 |
+
55 H22 12.0842 7.2170 27.3037 H 1 FXV 0.3181
|
| 68 |
+
56 H23 8.0958 6.3741 27.7741 H 1 FXV 0.3181
|
| 69 |
+
57 H24 9.2986 5.7057 28.9095 H 1 FXV 0.3181
|
| 70 |
+
58 H25 2.2541 8.5728 27.0840 H 1 FXV 0.0577
|
| 71 |
+
59 H26 2.7074 9.9713 26.0519 H 1 FXV 0.0577
|
| 72 |
+
60 H27 3.7349 9.5197 27.4544 H 1 FXV 0.0577
|
| 73 |
+
@<TRIPOS>BOND
|
| 74 |
+
1 1 6 ar
|
| 75 |
+
2 1 2 ar
|
| 76 |
+
3 2 11 1
|
| 77 |
+
4 2 3 ar
|
| 78 |
+
5 3 4 ar
|
| 79 |
+
6 4 5 ar
|
| 80 |
+
7 5 33 2
|
| 81 |
+
8 5 6 ar
|
| 82 |
+
9 11 12 ar
|
| 83 |
+
10 11 10 ar
|
| 84 |
+
11 10 9 ar
|
| 85 |
+
12 9 8 ar
|
| 86 |
+
13 8 13 1
|
| 87 |
+
14 8 7 ar
|
| 88 |
+
15 7 12 ar
|
| 89 |
+
16 13 31 2
|
| 90 |
+
17 13 14 am
|
| 91 |
+
18 14 15 1
|
| 92 |
+
19 15 17 1
|
| 93 |
+
20 15 16 1
|
| 94 |
+
21 17 20 1
|
| 95 |
+
22 17 18 1
|
| 96 |
+
23 18 30 2
|
| 97 |
+
24 18 19 1
|
| 98 |
+
25 19 32 1
|
| 99 |
+
26 20 26 1
|
| 100 |
+
27 26 25 ar
|
| 101 |
+
28 26 21 ar
|
| 102 |
+
29 21 22 ar
|
| 103 |
+
30 22 27 1
|
| 104 |
+
31 22 23 ar
|
| 105 |
+
32 23 24 ar
|
| 106 |
+
33 24 25 ar
|
| 107 |
+
34 27 29 ar
|
| 108 |
+
35 27 28 ar
|
| 109 |
+
36 1 34 1
|
| 110 |
+
37 3 35 1
|
| 111 |
+
38 4 36 1
|
| 112 |
+
39 6 37 1
|
| 113 |
+
40 7 38 1
|
| 114 |
+
41 9 39 1
|
| 115 |
+
42 10 40 1
|
| 116 |
+
43 12 41 1
|
| 117 |
+
44 14 42 1
|
| 118 |
+
45 15 43 1
|
| 119 |
+
46 16 44 1
|
| 120 |
+
47 16 45 1
|
| 121 |
+
48 16 46 1
|
| 122 |
+
49 17 47 1
|
| 123 |
+
50 20 48 1
|
| 124 |
+
51 20 49 1
|
| 125 |
+
52 21 50 1
|
| 126 |
+
53 23 51 1
|
| 127 |
+
54 24 52 1
|
| 128 |
+
55 25 53 1
|
| 129 |
+
56 28 54 1
|
| 130 |
+
57 28 55 1
|
| 131 |
+
58 29 56 1
|
| 132 |
+
59 29 57 1
|
| 133 |
+
60 32 58 1
|
| 134 |
+
61 32 59 1
|
| 135 |
+
62 32 60 1
|
| 136 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 137 |
+
1 FXV 1
|
| 138 |
+
|
1ksn/1ksn_ligand.sdf
ADDED
|
@@ -0,0 +1,126 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ksn_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
59 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.6430 0.2470 17.8810 C 0 0 0 0 0
|
| 6 |
+
7.3750 0.8760 18.9420 C 0 0 0 0 0
|
| 7 |
+
8.7800 0.5740 19.0640 C 0 0 0 0 0
|
| 8 |
+
9.4060 -0.3310 18.1450 C 0 0 0 0 0
|
| 9 |
+
8.6940 -0.9280 17.1340 N 0 0 0 0 0
|
| 10 |
+
7.3370 -0.6420 17.0070 C 0 0 0 0 0
|
| 11 |
+
6.7400 3.9330 21.2570 C 0 0 0 0 0
|
| 12 |
+
5.3630 3.6970 21.6850 C 0 0 0 0 0
|
| 13 |
+
4.6930 2.5190 21.1940 C 0 0 0 0 0
|
| 14 |
+
5.3450 1.6040 20.3140 C 0 0 0 0 0
|
| 15 |
+
6.6950 1.8250 19.8820 C 0 0 0 0 0
|
| 16 |
+
7.3700 2.9970 20.3700 C 0 0 0 0 0
|
| 17 |
+
4.6220 4.5930 22.5660 C 0 0 0 0 0
|
| 18 |
+
5.0990 5.8520 22.6160 N 0 0 0 0 0
|
| 19 |
+
4.4840 6.8990 23.3920 C 0 0 0 0 0
|
| 20 |
+
3.8060 7.8740 22.4050 C 0 0 0 0 0
|
| 21 |
+
5.5890 7.5560 24.3010 C 0 0 0 0 0
|
| 22 |
+
4.9640 8.6890 25.1360 C 0 0 0 0 0
|
| 23 |
+
3.8600 8.2640 25.8080 O 0 0 0 0 0
|
| 24 |
+
6.8610 8.0770 23.4910 C 0 0 0 0 0
|
| 25 |
+
8.4840 7.4690 25.4770 C 0 0 0 0 0
|
| 26 |
+
9.7170 7.6990 26.2280 C 0 0 0 0 0
|
| 27 |
+
10.6090 8.7590 25.7890 C 0 0 0 0 0
|
| 28 |
+
10.2870 9.5570 24.6450 C 0 0 0 0 0
|
| 29 |
+
9.0690 9.3220 23.9130 C 0 0 0 0 0
|
| 30 |
+
8.1480 8.2810 24.3060 C 0 0 0 0 0
|
| 31 |
+
10.0580 6.8890 27.4000 C 0 0 0 0 0
|
| 32 |
+
11.3210 6.7490 27.8130 N 0 0 0 0 0
|
| 33 |
+
9.0740 6.2750 28.0810 N 0 0 0 0 0
|
| 34 |
+
5.3900 9.7910 25.1720 O 0 0 0 0 0
|
| 35 |
+
3.6160 4.2310 23.2050 O 0 0 0 0 0
|
| 36 |
+
3.0950 9.1320 26.6480 C 0 0 0 0 0
|
| 37 |
+
9.2870 -1.7890 16.2600 O 0 0 0 0 0
|
| 38 |
+
5.5795 0.4439 17.7453 H 0 0 0 0 0
|
| 39 |
+
9.3679 1.0353 19.8575 H 0 0 0 0 0
|
| 40 |
+
10.4686 -0.5496 18.2510 H 0 0 0 0 0
|
| 41 |
+
6.7787 -1.1198 16.2020 H 0 0 0 0 0
|
| 42 |
+
7.2830 4.8107 21.6077 H 0 0 0 0 0
|
| 43 |
+
3.6659 2.3227 21.5016 H 0 0 0 0 0
|
| 44 |
+
4.8081 0.7223 19.9642 H 0 0 0 0 0
|
| 45 |
+
8.3971 3.1812 20.0550 H 0 0 0 0 0
|
| 46 |
+
5.9365 6.0750 22.0782 H 0 0 0 0 0
|
| 47 |
+
3.7086 6.5368 24.0671 H 0 0 0 0 0
|
| 48 |
+
4.5570 8.2892 21.7329 H 0 0 0 0 0
|
| 49 |
+
3.0544 7.3380 21.8254 H 0 0 0 0 0
|
| 50 |
+
3.3298 8.6806 22.9625 H 0 0 0 0 0
|
| 51 |
+
5.9656 6.7734 24.9596 H 0 0 0 0 0
|
| 52 |
+
6.5910 9.0573 23.0982 H 0 0 0 0 0
|
| 53 |
+
7.0873 7.3080 22.7524 H 0 0 0 0 0
|
| 54 |
+
7.8030 6.6793 25.7944 H 0 0 0 0 0
|
| 55 |
+
11.5324 8.9483 26.3363 H 0 0 0 0 0
|
| 56 |
+
10.9672 10.3467 24.3261 H 0 0 0 0 0
|
| 57 |
+
8.8380 9.9413 23.0463 H 0 0 0 0 0
|
| 58 |
+
12.0768 7.2124 27.3087 H 0 0 0 0 0
|
| 59 |
+
9.2965 5.7112 28.9014 H 0 0 0 0 0
|
| 60 |
+
8.1053 6.3731 27.7770 H 0 0 0 0 0
|
| 61 |
+
3.7302 9.5154 27.4465 H 0 0 0 0 0
|
| 62 |
+
2.7116 9.9632 26.0562 H 0 0 0 0 0
|
| 63 |
+
2.2621 8.5768 27.0794 H 0 0 0 0 0
|
| 64 |
+
1 6 4 0 0 0
|
| 65 |
+
1 2 4 0 0 0
|
| 66 |
+
2 11 1 0 0 0
|
| 67 |
+
2 3 4 0 0 0
|
| 68 |
+
3 4 4 0 0 0
|
| 69 |
+
4 5 4 0 0 0
|
| 70 |
+
5 33 2 0 0 0
|
| 71 |
+
5 6 4 0 0 0
|
| 72 |
+
11 12 4 0 0 0
|
| 73 |
+
11 10 4 0 0 0
|
| 74 |
+
10 9 4 0 0 0
|
| 75 |
+
9 8 4 0 0 0
|
| 76 |
+
8 13 1 0 0 0
|
| 77 |
+
8 7 4 0 0 0
|
| 78 |
+
7 12 4 0 0 0
|
| 79 |
+
13 31 2 0 0 0
|
| 80 |
+
13 14 1 0 0 0
|
| 81 |
+
14 15 1 0 0 0
|
| 82 |
+
15 17 1 0 0 0
|
| 83 |
+
15 16 1 0 0 0
|
| 84 |
+
17 20 1 0 0 0
|
| 85 |
+
17 18 1 0 0 0
|
| 86 |
+
18 30 2 0 0 0
|
| 87 |
+
18 19 1 0 0 0
|
| 88 |
+
19 32 1 0 0 0
|
| 89 |
+
20 26 1 0 0 0
|
| 90 |
+
26 25 4 0 0 0
|
| 91 |
+
26 21 4 0 0 0
|
| 92 |
+
21 22 4 0 0 0
|
| 93 |
+
22 27 1 0 0 0
|
| 94 |
+
22 23 4 0 0 0
|
| 95 |
+
23 24 4 0 0 0
|
| 96 |
+
24 25 4 0 0 0
|
| 97 |
+
27 29 1 0 0 0
|
| 98 |
+
27 28 2 0 0 0
|
| 99 |
+
1 34 1 0 0 0
|
| 100 |
+
3 35 1 0 0 0
|
| 101 |
+
4 36 1 0 0 0
|
| 102 |
+
6 37 1 0 0 0
|
| 103 |
+
7 38 1 0 0 0
|
| 104 |
+
9 39 1 0 0 0
|
| 105 |
+
10 40 1 0 0 0
|
| 106 |
+
12 41 1 0 0 0
|
| 107 |
+
14 42 1 0 0 0
|
| 108 |
+
15 43 1 0 0 0
|
| 109 |
+
16 44 1 0 0 0
|
| 110 |
+
16 45 1 0 0 0
|
| 111 |
+
16 46 1 0 0 0
|
| 112 |
+
17 47 1 0 0 0
|
| 113 |
+
20 48 1 0 0 0
|
| 114 |
+
20 49 1 0 0 0
|
| 115 |
+
21 50 1 0 0 0
|
| 116 |
+
23 51 1 0 0 0
|
| 117 |
+
24 52 1 0 0 0
|
| 118 |
+
25 53 1 0 0 0
|
| 119 |
+
28 54 1 0 0 0
|
| 120 |
+
29 55 1 0 0 0
|
| 121 |
+
29 56 1 0 0 0
|
| 122 |
+
32 57 1 0 0 0
|
| 123 |
+
32 58 1 0 0 0
|
| 124 |
+
32 59 1 0 0 0
|
| 125 |
+
M END
|
| 126 |
+
$$$$
|
1ksn/1ksn_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ksn/1ksn_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1msm/1msm_ligand.mol2
ADDED
|
@@ -0,0 +1,175 @@
|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1msm_ligand
|
| 7 |
+
78 81 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 11.0870 17.6810 19.1870 C.ar 1 JE2 -0.0355
|
| 14 |
+
2 C2 11.1600 18.3330 17.9470 C.ar 1 JE2 -0.0720
|
| 15 |
+
3 C3 12.2200 19.2280 17.6880 C.ar 1 JE2 -0.0597
|
| 16 |
+
4 C4 13.2250 19.4840 18.6690 C.ar 1 JE2 0.0427
|
| 17 |
+
5 C5 13.1490 18.8170 19.9430 C.ar 1 JE2 0.0036
|
| 18 |
+
6 C6 12.0660 17.9180 20.1730 C.ar 1 JE2 0.0948
|
| 19 |
+
7 C9 14.1770 19.0330 21.0450 C.3 1 JE2 -0.0293
|
| 20 |
+
8 C13 14.3140 20.4260 18.3250 C.2 1 JE2 0.1980
|
| 21 |
+
9 N14 13.9020 21.6620 17.8960 N.am 1 JE2 -0.2778
|
| 22 |
+
10 C15 14.8130 22.7050 17.4490 C.3 1 JE2 0.0938
|
| 23 |
+
11 C16 14.2380 23.3430 16.1530 C.3 1 JE2 0.0085
|
| 24 |
+
12 C17 15.0240 23.6720 18.6270 C.3 1 JE2 0.1683
|
| 25 |
+
13 C19 16.3500 24.4590 18.5220 C.2 1 JE2 0.2129
|
| 26 |
+
14 N20 17.5050 23.8090 18.8830 N.am 1 JE2 -0.2383
|
| 27 |
+
15 C21 18.7820 24.5770 18.8680 C.3 1 JE2 0.1486
|
| 28 |
+
16 C22 19.6690 24.1440 20.0950 C.3 1 JE2 0.0532
|
| 29 |
+
17 S23 19.1840 22.4500 20.3600 S.3 1 JE2 -0.1252
|
| 30 |
+
18 C24 17.4790 22.9050 20.0740 C.3 1 JE2 0.0831
|
| 31 |
+
19 C27 13.9980 22.2990 15.0850 C.ar 1 JE2 -0.0406
|
| 32 |
+
20 C30 15.0720 21.7190 14.3640 C.ar 1 JE2 -0.0603
|
| 33 |
+
21 C31 14.8240 20.7370 13.3770 C.ar 1 JE2 -0.0686
|
| 34 |
+
22 C32 13.4930 20.3240 13.1030 C.ar 1 JE2 -0.0687
|
| 35 |
+
23 C33 12.4140 20.8960 13.8190 C.ar 1 JE2 -0.0686
|
| 36 |
+
24 C34 12.6680 21.8800 14.8060 C.ar 1 JE2 -0.0603
|
| 37 |
+
25 O41 13.9550 24.5840 18.6560 O.3 1 JE2 -0.3689
|
| 38 |
+
26 O44 16.3110 25.6330 18.1470 O.2 1 JE2 -0.3938
|
| 39 |
+
27 C45 19.3770 24.9630 21.3740 C.3 1 JE2 -0.0463
|
| 40 |
+
28 C49 21.1890 24.1680 19.7940 C.3 1 JE2 -0.0463
|
| 41 |
+
29 C53 19.4050 24.2990 17.4800 C.2 1 JE2 0.2049
|
| 42 |
+
30 N55 20.2120 25.2820 17.0280 N.am 1 JE2 -0.2748
|
| 43 |
+
31 C56 20.8690 25.1620 15.7380 C.3 1 JE2 0.0621
|
| 44 |
+
32 O57 19.1540 23.2590 16.8780 O.2 1 JE2 -0.3943
|
| 45 |
+
33 O60 11.9660 17.2650 21.3720 O.3 1 JE2 -0.3358
|
| 46 |
+
34 O62 15.5100 20.1290 18.4130 O.2 1 JE2 -0.3887
|
| 47 |
+
35 C63 20.6350 26.3790 14.8860 C.ar 1 JE2 -0.0193
|
| 48 |
+
36 C66 21.7170 27.2840 14.7060 C.ar 1 JE2 -0.0649
|
| 49 |
+
37 C67 21.5650 28.4450 13.9180 C.ar 1 JE2 -0.0754
|
| 50 |
+
38 C68 20.3250 28.7150 13.3010 C.ar 1 JE2 -0.0755
|
| 51 |
+
39 C69 19.2350 27.8290 13.4680 C.ar 1 JE2 -0.0671
|
| 52 |
+
40 C70 19.3680 26.6570 14.2570 C.ar 1 JE2 -0.0422
|
| 53 |
+
41 C75 18.1610 25.7500 14.3960 C.3 1 JE2 -0.0336
|
| 54 |
+
42 H1 10.2744 16.9922 19.3877 H 1 JE2 0.0556
|
| 55 |
+
43 H2 10.4052 18.1501 17.1908 H 1 JE2 0.0543
|
| 56 |
+
44 H3 12.2719 19.7293 16.7283 H 1 JE2 0.0556
|
| 57 |
+
45 H4 14.9365 19.7511 20.7022 H 1 JE2 0.0382
|
| 58 |
+
46 H5 14.6609 18.0755 21.2879 H 1 JE2 0.0382
|
| 59 |
+
47 H6 13.6764 19.4286 21.9410 H 1 JE2 0.0382
|
| 60 |
+
48 H7 12.9212 21.8572 17.8901 H 1 JE2 0.1850
|
| 61 |
+
49 H8 15.7862 22.2571 17.1993 H 1 JE2 0.0630
|
| 62 |
+
50 H9 14.9532 24.0869 15.7722 H 1 JE2 0.0451
|
| 63 |
+
51 H10 13.2849 23.8384 16.3901 H 1 JE2 0.0451
|
| 64 |
+
52 H11 15.0341 23.0912 19.5611 H 1 JE2 0.0863
|
| 65 |
+
53 H12 18.5763 25.6539 18.9577 H 1 JE2 0.0816
|
| 66 |
+
54 H13 16.8718 22.0117 19.8662 H 1 JE2 0.0640
|
| 67 |
+
55 H14 17.0692 23.4317 20.9484 H 1 JE2 0.0640
|
| 68 |
+
56 H15 16.0896 22.0301 14.5705 H 1 JE2 0.0557
|
| 69 |
+
57 H16 15.6505 20.2991 12.8291 H 1 JE2 0.0599
|
| 70 |
+
58 H17 13.3035 19.5714 12.3462 H 1 JE2 0.0559
|
| 71 |
+
59 H18 11.3971 20.5822 13.6128 H 1 JE2 0.0599
|
| 72 |
+
60 H19 11.8410 22.3175 15.3535 H 1 JE2 0.0557
|
| 73 |
+
61 H20 14.0495 25.1571 19.4077 H 1 JE2 0.2134
|
| 74 |
+
62 H21 20.0264 24.6128 22.1898 H 1 JE2 0.0245
|
| 75 |
+
63 H22 18.3235 24.8308 21.6615 H 1 JE2 0.0245
|
| 76 |
+
64 H23 19.5734 26.0278 21.1804 H 1 JE2 0.0245
|
| 77 |
+
65 H24 21.7452 23.8560 20.6903 H 1 JE2 0.0245
|
| 78 |
+
66 H25 21.4908 25.1874 19.5115 H 1 JE2 0.0245
|
| 79 |
+
67 H26 21.4099 23.4776 18.9666 H 1 JE2 0.0245
|
| 80 |
+
68 H27 20.3587 26.0992 17.5854 H 1 JE2 0.1876
|
| 81 |
+
69 H28 20.4731 24.2785 15.2158 H 1 JE2 0.0668
|
| 82 |
+
70 H29 21.9505 25.0397 15.8975 H 1 JE2 0.0668
|
| 83 |
+
71 H30 11.1961 16.7085 21.3650 H 1 JE2 0.2456
|
| 84 |
+
72 H31 22.6703 27.0797 15.1798 H 1 JE2 0.0538
|
| 85 |
+
73 H32 22.3976 29.1267 13.7873 H 1 JE2 0.0541
|
| 86 |
+
74 H33 20.2070 29.6064 12.6956 H 1 JE2 0.0541
|
| 87 |
+
75 H34 18.2879 28.0477 12.9881 H 1 JE2 0.0537
|
| 88 |
+
76 H35 18.4194 24.8908 15.0324 H 1 JE2 0.0376
|
| 89 |
+
77 H36 17.8554 25.3913 13.4020 H 1 JE2 0.0376
|
| 90 |
+
78 H37 17.3325 26.3098 14.8545 H 1 JE2 0.0376
|
| 91 |
+
@<TRIPOS>BOND
|
| 92 |
+
1 1 2 ar
|
| 93 |
+
2 1 6 ar
|
| 94 |
+
3 2 3 ar
|
| 95 |
+
4 3 4 ar
|
| 96 |
+
5 4 5 ar
|
| 97 |
+
6 4 8 1
|
| 98 |
+
7 5 6 ar
|
| 99 |
+
8 5 7 1
|
| 100 |
+
9 6 33 1
|
| 101 |
+
10 8 9 am
|
| 102 |
+
11 8 34 2
|
| 103 |
+
12 9 10 1
|
| 104 |
+
13 10 11 1
|
| 105 |
+
14 10 12 1
|
| 106 |
+
15 11 19 1
|
| 107 |
+
16 12 13 1
|
| 108 |
+
17 12 25 1
|
| 109 |
+
18 13 14 am
|
| 110 |
+
19 13 26 2
|
| 111 |
+
20 14 15 1
|
| 112 |
+
21 14 18 1
|
| 113 |
+
22 15 16 1
|
| 114 |
+
23 15 29 1
|
| 115 |
+
24 16 17 1
|
| 116 |
+
25 16 27 1
|
| 117 |
+
26 16 28 1
|
| 118 |
+
27 17 18 1
|
| 119 |
+
28 19 20 ar
|
| 120 |
+
29 19 24 ar
|
| 121 |
+
30 20 21 ar
|
| 122 |
+
31 21 22 ar
|
| 123 |
+
32 22 23 ar
|
| 124 |
+
33 23 24 ar
|
| 125 |
+
34 29 30 am
|
| 126 |
+
35 29 32 2
|
| 127 |
+
36 30 31 1
|
| 128 |
+
37 31 35 1
|
| 129 |
+
38 35 36 ar
|
| 130 |
+
39 35 40 ar
|
| 131 |
+
40 36 37 ar
|
| 132 |
+
41 37 38 ar
|
| 133 |
+
42 38 39 ar
|
| 134 |
+
43 39 40 ar
|
| 135 |
+
44 40 41 1
|
| 136 |
+
45 1 42 1
|
| 137 |
+
46 2 43 1
|
| 138 |
+
47 3 44 1
|
| 139 |
+
48 7 45 1
|
| 140 |
+
49 7 46 1
|
| 141 |
+
50 7 47 1
|
| 142 |
+
51 9 48 1
|
| 143 |
+
52 10 49 1
|
| 144 |
+
53 11 50 1
|
| 145 |
+
54 11 51 1
|
| 146 |
+
55 12 52 1
|
| 147 |
+
56 15 53 1
|
| 148 |
+
57 18 54 1
|
| 149 |
+
58 18 55 1
|
| 150 |
+
59 20 56 1
|
| 151 |
+
60 21 57 1
|
| 152 |
+
61 22 58 1
|
| 153 |
+
62 23 59 1
|
| 154 |
+
63 24 60 1
|
| 155 |
+
64 25 61 1
|
| 156 |
+
65 27 62 1
|
| 157 |
+
66 27 63 1
|
| 158 |
+
67 27 64 1
|
| 159 |
+
68 28 65 1
|
| 160 |
+
69 28 66 1
|
| 161 |
+
70 28 67 1
|
| 162 |
+
71 30 68 1
|
| 163 |
+
72 31 69 1
|
| 164 |
+
73 31 70 1
|
| 165 |
+
74 33 71 1
|
| 166 |
+
75 36 72 1
|
| 167 |
+
76 37 73 1
|
| 168 |
+
77 38 74 1
|
| 169 |
+
78 39 75 1
|
| 170 |
+
79 41 76 1
|
| 171 |
+
80 41 77 1
|
| 172 |
+
81 41 78 1
|
| 173 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 174 |
+
1 JE2 1
|
| 175 |
+
|
1msm/1msm_ligand.sdf
ADDED
|
@@ -0,0 +1,165 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1msm_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
78 81 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
11.0870 17.6810 19.1870 C 0 0 0 0 0
|
| 6 |
+
11.1600 18.3330 17.9470 C 0 0 0 0 0
|
| 7 |
+
12.2200 19.2280 17.6880 C 0 0 0 0 0
|
| 8 |
+
13.2250 19.4840 18.6690 C 0 0 0 0 0
|
| 9 |
+
13.1490 18.8170 19.9430 C 0 0 0 0 0
|
| 10 |
+
12.0660 17.9180 20.1730 C 0 0 0 0 0
|
| 11 |
+
14.1770 19.0330 21.0450 C 0 0 0 0 0
|
| 12 |
+
14.3140 20.4260 18.3250 C 0 0 0 0 0
|
| 13 |
+
13.9020 21.6620 17.8960 N 0 0 0 0 0
|
| 14 |
+
14.8130 22.7050 17.4490 C 0 0 0 0 0
|
| 15 |
+
14.2380 23.3430 16.1530 C 0 0 0 0 0
|
| 16 |
+
15.0240 23.6720 18.6270 C 0 0 0 0 0
|
| 17 |
+
16.3500 24.4590 18.5220 C 0 0 0 0 0
|
| 18 |
+
17.5050 23.8090 18.8830 N 0 0 0 0 0
|
| 19 |
+
18.7820 24.5770 18.8680 C 0 0 0 0 0
|
| 20 |
+
19.6690 24.1440 20.0950 C 0 0 0 0 0
|
| 21 |
+
19.1840 22.4500 20.3600 S 0 0 0 0 0
|
| 22 |
+
17.4790 22.9050 20.0740 C 0 0 0 0 0
|
| 23 |
+
13.9980 22.2990 15.0850 C 0 0 0 0 0
|
| 24 |
+
15.0720 21.7190 14.3640 C 0 0 0 0 0
|
| 25 |
+
14.8240 20.7370 13.3770 C 0 0 0 0 0
|
| 26 |
+
13.4930 20.3240 13.1030 C 0 0 0 0 0
|
| 27 |
+
12.4140 20.8960 13.8190 C 0 0 0 0 0
|
| 28 |
+
12.6680 21.8800 14.8060 C 0 0 0 0 0
|
| 29 |
+
13.9550 24.5840 18.6560 O 0 0 0 0 0
|
| 30 |
+
16.3110 25.6330 18.1470 O 0 0 0 0 0
|
| 31 |
+
19.3770 24.9630 21.3740 C 0 0 0 0 0
|
| 32 |
+
21.1890 24.1680 19.7940 C 0 0 0 0 0
|
| 33 |
+
19.4050 24.2990 17.4800 C 0 0 0 0 0
|
| 34 |
+
20.2120 25.2820 17.0280 N 0 0 0 0 0
|
| 35 |
+
20.8690 25.1620 15.7380 C 0 0 0 0 0
|
| 36 |
+
19.1540 23.2590 16.8780 O 0 0 0 0 0
|
| 37 |
+
11.9660 17.2650 21.3720 O 0 0 0 0 0
|
| 38 |
+
15.5100 20.1290 18.4130 O 0 0 0 0 0
|
| 39 |
+
20.6350 26.3790 14.8860 C 0 0 0 0 0
|
| 40 |
+
21.7170 27.2840 14.7060 C 0 0 0 0 0
|
| 41 |
+
21.5650 28.4450 13.9180 C 0 0 0 0 0
|
| 42 |
+
20.3250 28.7150 13.3010 C 0 0 0 0 0
|
| 43 |
+
19.2350 27.8290 13.4680 C 0 0 0 0 0
|
| 44 |
+
19.3680 26.6570 14.2570 C 0 0 0 0 0
|
| 45 |
+
18.1610 25.7500 14.3960 C 0 0 0 0 0
|
| 46 |
+
10.2699 16.9883 19.3888 H 0 0 0 0 0
|
| 47 |
+
10.4010 18.1491 17.1866 H 0 0 0 0 0
|
| 48 |
+
12.2722 19.7321 16.7230 H 0 0 0 0 0
|
| 49 |
+
15.1629 18.7419 20.6826 H 0 0 0 0 0
|
| 50 |
+
14.1887 20.0856 21.3279 H 0 0 0 0 0
|
| 51 |
+
13.9128 18.4257 21.9107 H 0 0 0 0 0
|
| 52 |
+
12.9016 21.8611 17.8900 H 0 0 0 0 0
|
| 53 |
+
15.8005 22.3346 17.1739 H 0 0 0 0 0
|
| 54 |
+
14.9589 24.0673 15.7739 H 0 0 0 0 0
|
| 55 |
+
13.2869 23.8182 16.3931 H 0 0 0 0 0
|
| 56 |
+
15.0687 23.0775 19.5395 H 0 0 0 0 0
|
| 57 |
+
18.6608 25.6536 18.9881 H 0 0 0 0 0
|
| 58 |
+
16.8545 22.0290 19.8987 H 0 0 0 0 0
|
| 59 |
+
17.0450 23.3995 20.9430 H 0 0 0 0 0
|
| 60 |
+
16.0953 22.0319 14.5717 H 0 0 0 0 0
|
| 61 |
+
15.6551 20.2967 12.8261 H 0 0 0 0 0
|
| 62 |
+
13.3025 19.5672 12.3420 H 0 0 0 0 0
|
| 63 |
+
11.3915 20.5805 13.6116 H 0 0 0 0 0
|
| 64 |
+
11.8365 22.3199 15.3566 H 0 0 0 0 0
|
| 65 |
+
14.0756 25.1935 19.3879 H 0 0 0 0 0
|
| 66 |
+
18.3111 24.9178 21.5974 H 0 0 0 0 0
|
| 67 |
+
19.9422 24.5463 22.2077 H 0 0 0 0 0
|
| 68 |
+
19.6726 26.0001 21.2152 H 0 0 0 0 0
|
| 69 |
+
21.7325 23.7492 20.6410 H 0 0 0 0 0
|
| 70 |
+
21.3909 23.5750 18.9020 H 0 0 0 0 0
|
| 71 |
+
21.5090 25.1967 19.6281 H 0 0 0 0 0
|
| 72 |
+
20.3617 26.1155 17.5966 H 0 0 0 0 0
|
| 73 |
+
20.4595 24.2942 15.2210 H 0 0 0 0 0
|
| 74 |
+
21.9411 25.0577 15.9046 H 0 0 0 0 0
|
| 75 |
+
12.6967 17.5241 21.9381 H 0 0 0 0 0
|
| 76 |
+
22.6756 27.0785 15.1825 H 0 0 0 0 0
|
| 77 |
+
22.4022 29.1305 13.7865 H 0 0 0 0 0
|
| 78 |
+
20.2064 29.6114 12.6923 H 0 0 0 0 0
|
| 79 |
+
18.2827 28.0489 12.9855 H 0 0 0 0 0
|
| 80 |
+
18.4041 24.7615 14.0062 H 0 0 0 0 0
|
| 81 |
+
17.8876 25.6699 15.4481 H 0 0 0 0 0
|
| 82 |
+
17.3267 26.1688 13.8333 H 0 0 0 0 0
|
| 83 |
+
1 2 4 0 0 0
|
| 84 |
+
1 6 4 0 0 0
|
| 85 |
+
2 3 4 0 0 0
|
| 86 |
+
3 4 4 0 0 0
|
| 87 |
+
4 5 4 0 0 0
|
| 88 |
+
4 8 1 0 0 0
|
| 89 |
+
5 6 4 0 0 0
|
| 90 |
+
5 7 1 0 0 0
|
| 91 |
+
6 33 1 0 0 0
|
| 92 |
+
8 9 1 0 0 0
|
| 93 |
+
8 34 2 0 0 0
|
| 94 |
+
9 10 1 0 0 0
|
| 95 |
+
10 11 1 0 0 0
|
| 96 |
+
10 12 1 0 0 0
|
| 97 |
+
11 19 1 0 0 0
|
| 98 |
+
12 13 1 0 0 0
|
| 99 |
+
12 25 1 0 0 0
|
| 100 |
+
13 14 1 0 0 0
|
| 101 |
+
13 26 2 0 0 0
|
| 102 |
+
14 15 1 0 0 0
|
| 103 |
+
14 18 1 0 0 0
|
| 104 |
+
15 16 1 0 0 0
|
| 105 |
+
15 29 1 0 0 0
|
| 106 |
+
16 17 1 0 0 0
|
| 107 |
+
16 27 1 0 0 0
|
| 108 |
+
16 28 1 0 0 0
|
| 109 |
+
17 18 1 0 0 0
|
| 110 |
+
19 20 4 0 0 0
|
| 111 |
+
19 24 4 0 0 0
|
| 112 |
+
20 21 4 0 0 0
|
| 113 |
+
21 22 4 0 0 0
|
| 114 |
+
22 23 4 0 0 0
|
| 115 |
+
23 24 4 0 0 0
|
| 116 |
+
29 30 1 0 0 0
|
| 117 |
+
29 32 2 0 0 0
|
| 118 |
+
30 31 1 0 0 0
|
| 119 |
+
31 35 1 0 0 0
|
| 120 |
+
35 36 4 0 0 0
|
| 121 |
+
35 40 4 0 0 0
|
| 122 |
+
36 37 4 0 0 0
|
| 123 |
+
37 38 4 0 0 0
|
| 124 |
+
38 39 4 0 0 0
|
| 125 |
+
39 40 4 0 0 0
|
| 126 |
+
40 41 1 0 0 0
|
| 127 |
+
1 42 1 0 0 0
|
| 128 |
+
2 43 1 0 0 0
|
| 129 |
+
3 44 1 0 0 0
|
| 130 |
+
7 45 1 0 0 0
|
| 131 |
+
7 46 1 0 0 0
|
| 132 |
+
7 47 1 0 0 0
|
| 133 |
+
9 48 1 0 0 0
|
| 134 |
+
10 49 1 0 0 0
|
| 135 |
+
11 50 1 0 0 0
|
| 136 |
+
11 51 1 0 0 0
|
| 137 |
+
12 52 1 0 0 0
|
| 138 |
+
15 53 1 0 0 0
|
| 139 |
+
18 54 1 0 0 0
|
| 140 |
+
18 55 1 0 0 0
|
| 141 |
+
20 56 1 0 0 0
|
| 142 |
+
21 57 1 0 0 0
|
| 143 |
+
22 58 1 0 0 0
|
| 144 |
+
23 59 1 0 0 0
|
| 145 |
+
24 60 1 0 0 0
|
| 146 |
+
25 61 1 0 0 0
|
| 147 |
+
27 62 1 0 0 0
|
| 148 |
+
27 63 1 0 0 0
|
| 149 |
+
27 64 1 0 0 0
|
| 150 |
+
28 65 1 0 0 0
|
| 151 |
+
28 66 1 0 0 0
|
| 152 |
+
28 67 1 0 0 0
|
| 153 |
+
30 68 1 0 0 0
|
| 154 |
+
31 69 1 0 0 0
|
| 155 |
+
31 70 1 0 0 0
|
| 156 |
+
33 71 1 0 0 0
|
| 157 |
+
36 72 1 0 0 0
|
| 158 |
+
37 73 1 0 0 0
|
| 159 |
+
38 74 1 0 0 0
|
| 160 |
+
39 75 1 0 0 0
|
| 161 |
+
41 76 1 0 0 0
|
| 162 |
+
41 77 1 0 0 0
|
| 163 |
+
41 78 1 0 0 0
|
| 164 |
+
M END
|
| 165 |
+
$$$$
|
1msm/1msm_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1msm/1msm_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1nvr/1nvr_ligand.mol2
ADDED
|
@@ -0,0 +1,147 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1nvr_ligand
|
| 7 |
+
62 69 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O4 4.1090 3.8420 16.8980 O.3 1 STU -0.3149
|
| 14 |
+
2 C25 2.8780 4.4680 17.0890 C.3 1 STU 0.1668
|
| 15 |
+
3 C24 2.1340 4.5600 15.7110 C.3 1 STU 0.0455
|
| 16 |
+
4 C23 2.9710 3.9240 14.5620 C.3 1 STU 0.0141
|
| 17 |
+
5 C22 4.3910 4.5500 14.5100 C.3 1 STU 0.1556
|
| 18 |
+
6 C21 5.0460 4.0680 15.8630 C.3 1 STU 0.2020
|
| 19 |
+
7 C26 5.6760 2.6840 15.6240 C.3 1 STU -0.0059
|
| 20 |
+
8 N2 6.0370 5.1320 16.2960 N.pl3 1 STU -0.2292
|
| 21 |
+
9 C18 5.5620 6.2030 17.1420 C.ar 1 STU 0.0978
|
| 22 |
+
10 C19 4.3440 6.4920 17.6880 C.ar 1 STU 0.0952
|
| 23 |
+
11 C6 4.1150 7.6680 18.5110 C.ar 1 STU -0.0018
|
| 24 |
+
12 C7 5.3020 8.5120 18.7060 C.ar 1 STU 0.0320
|
| 25 |
+
13 C10 6.4950 8.2250 18.1650 C.ar 1 STU -0.0168
|
| 26 |
+
14 C11 6.7090 7.0610 17.3510 C.ar 1 STU 0.0011
|
| 27 |
+
15 C12 7.8090 6.5300 16.6450 C.ar 1 STU -0.0075
|
| 28 |
+
16 C17 7.4000 5.3150 15.9840 C.ar 1 STU 0.0695
|
| 29 |
+
17 C16 8.3350 4.6050 15.2010 C.ar 1 STU -0.0408
|
| 30 |
+
18 C15 9.6440 5.0670 15.0540 C.ar 1 STU -0.0739
|
| 31 |
+
19 C14 10.0920 6.2950 15.6990 C.ar 1 STU -0.0759
|
| 32 |
+
20 C13 9.1290 6.9900 16.4930 C.ar 1 STU -0.0696
|
| 33 |
+
21 C9 7.5090 9.2890 18.5160 C.3 1 STU 0.0603
|
| 34 |
+
22 N1 6.6460 10.1510 19.3150 N.am 1 STU -0.2790
|
| 35 |
+
23 C8 5.3800 9.7830 19.4780 C.2 1 STU 0.1871
|
| 36 |
+
24 O5 4.4950 10.3560 20.1050 O.2 1 STU -0.3964
|
| 37 |
+
25 C5 2.7840 7.6920 18.8930 C.ar 1 STU -0.0072
|
| 38 |
+
26 C20 2.1730 6.5290 18.2940 C.ar 1 STU 0.0681
|
| 39 |
+
27 C1 0.7880 6.2280 18.4640 C.ar 1 STU -0.0404
|
| 40 |
+
28 C2 0.0180 7.1080 19.2520 C.ar 1 STU -0.0732
|
| 41 |
+
29 C3 0.6160 8.2760 19.8560 C.ar 1 STU -0.0750
|
| 42 |
+
30 C4 1.9710 8.5510 19.6730 C.ar 1 STU -0.0685
|
| 43 |
+
31 N3 3.1040 5.8480 17.6020 N.pl3 1 STU -0.2376
|
| 44 |
+
32 O6 4.2020 5.9960 14.5360 O.3 1 STU -0.3686
|
| 45 |
+
33 C27 5.1750 6.6630 13.7510 C.3 1 STU 0.0373
|
| 46 |
+
34 N4 2.1760 4.1590 13.2070 N.4 1 STU 0.2291
|
| 47 |
+
35 C28 2.9260 3.5080 12.0710 C.3 1 STU -0.0445
|
| 48 |
+
36 H1 2.2729 3.8945 17.8066 H 1 STU 0.0933
|
| 49 |
+
37 H2 1.9505 5.6185 15.4747 H 1 STU 0.0372
|
| 50 |
+
38 H3 1.1734 4.0296 15.7882 H 1 STU 0.0372
|
| 51 |
+
39 H4 3.0715 2.8430 14.7387 H 1 STU 0.0880
|
| 52 |
+
40 H5 4.9697 4.2322 13.6302 H 1 STU 0.0710
|
| 53 |
+
41 H6 6.4286 2.7568 14.8251 H 1 STU 0.0284
|
| 54 |
+
42 H7 4.8930 1.9711 15.3262 H 1 STU 0.0284
|
| 55 |
+
43 H8 6.1567 2.3351 16.5498 H 1 STU 0.0284
|
| 56 |
+
44 H9 8.0327 3.6886 14.7071 H 1 STU 0.0538
|
| 57 |
+
45 H10 10.3418 4.5009 14.4477 H 1 STU 0.0561
|
| 58 |
+
46 H11 11.1051 6.6624 15.5820 H 1 STU 0.0516
|
| 59 |
+
47 H12 9.4261 7.9034 16.9956 H 1 STU 0.0566
|
| 60 |
+
48 H13 7.8972 9.8026 17.6241 H 1 STU 0.0679
|
| 61 |
+
49 H14 8.3484 8.8853 19.1011 H 1 STU 0.0679
|
| 62 |
+
50 H15 6.9960 10.9923 19.7271 H 1 STU 0.1863
|
| 63 |
+
51 H16 0.3436 5.3532 18.0033 H 1 STU 0.0539
|
| 64 |
+
52 H17 -1.0357 6.9055 19.4064 H 1 STU 0.0568
|
| 65 |
+
53 H18 0.0075 8.9433 20.4556 H 1 STU 0.0516
|
| 66 |
+
54 H19 2.4066 9.4310 20.1323 H 1 STU 0.0576
|
| 67 |
+
55 H20 5.0005 7.7482 13.7950 H 1 STU 0.0524
|
| 68 |
+
56 H21 5.1013 6.3218 12.7079 H 1 STU 0.0524
|
| 69 |
+
57 H22 6.1785 6.4369 14.1407 H 1 STU 0.0524
|
| 70 |
+
58 H23 2.0926 5.1483 13.0325 H 1 STU 0.2014
|
| 71 |
+
59 H24 1.2567 3.7521 13.2808 H 1 STU 0.2014
|
| 72 |
+
60 H25 2.3785 3.6685 11.1305 H 1 STU 0.0777
|
| 73 |
+
61 H26 3.0170 2.4287 12.2626 H 1 STU 0.0777
|
| 74 |
+
62 H27 3.9292 3.9522 11.9916 H 1 STU 0.0777
|
| 75 |
+
@<TRIPOS>BOND
|
| 76 |
+
1 2 1 1
|
| 77 |
+
2 1 6 1
|
| 78 |
+
3 2 3 1
|
| 79 |
+
4 2 31 1
|
| 80 |
+
5 3 4 1
|
| 81 |
+
6 4 5 1
|
| 82 |
+
7 4 34 1
|
| 83 |
+
8 5 6 1
|
| 84 |
+
9 5 32 1
|
| 85 |
+
10 6 7 1
|
| 86 |
+
11 6 8 1
|
| 87 |
+
12 8 9 1
|
| 88 |
+
13 8 16 1
|
| 89 |
+
14 9 10 ar
|
| 90 |
+
15 9 14 ar
|
| 91 |
+
16 10 11 ar
|
| 92 |
+
17 31 10 1
|
| 93 |
+
18 11 12 ar
|
| 94 |
+
19 11 25 1
|
| 95 |
+
20 12 13 ar
|
| 96 |
+
21 12 23 1
|
| 97 |
+
22 14 13 ar
|
| 98 |
+
23 13 21 1
|
| 99 |
+
24 14 15 1
|
| 100 |
+
25 16 15 ar
|
| 101 |
+
26 15 20 ar
|
| 102 |
+
27 16 17 ar
|
| 103 |
+
28 17 18 ar
|
| 104 |
+
29 18 19 ar
|
| 105 |
+
30 20 19 ar
|
| 106 |
+
31 21 22 1
|
| 107 |
+
32 23 22 am
|
| 108 |
+
33 23 24 2
|
| 109 |
+
34 25 26 ar
|
| 110 |
+
35 25 30 ar
|
| 111 |
+
36 26 27 ar
|
| 112 |
+
37 31 26 1
|
| 113 |
+
38 27 28 ar
|
| 114 |
+
39 28 29 ar
|
| 115 |
+
40 30 29 ar
|
| 116 |
+
41 32 33 1
|
| 117 |
+
42 34 35 1
|
| 118 |
+
43 2 36 1
|
| 119 |
+
44 3 37 1
|
| 120 |
+
45 3 38 1
|
| 121 |
+
46 4 39 1
|
| 122 |
+
47 5 40 1
|
| 123 |
+
48 7 41 1
|
| 124 |
+
49 7 42 1
|
| 125 |
+
50 7 43 1
|
| 126 |
+
51 17 44 1
|
| 127 |
+
52 18 45 1
|
| 128 |
+
53 19 46 1
|
| 129 |
+
54 20 47 1
|
| 130 |
+
55 21 48 1
|
| 131 |
+
56 21 49 1
|
| 132 |
+
57 22 50 1
|
| 133 |
+
58 27 51 1
|
| 134 |
+
59 28 52 1
|
| 135 |
+
60 29 53 1
|
| 136 |
+
61 30 54 1
|
| 137 |
+
62 33 55 1
|
| 138 |
+
63 33 56 1
|
| 139 |
+
64 33 57 1
|
| 140 |
+
65 34 58 1
|
| 141 |
+
66 34 59 1
|
| 142 |
+
67 35 60 1
|
| 143 |
+
68 35 61 1
|
| 144 |
+
69 35 62 1
|
| 145 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 146 |
+
1 STU 1
|
| 147 |
+
|
1nvr/1nvr_ligand.sdf
ADDED
|
@@ -0,0 +1,137 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1nvr_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
62 69 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.1090 3.8420 16.8980 O 0 0 0 0 0
|
| 6 |
+
2.8780 4.4680 17.0890 C 0 0 0 0 0
|
| 7 |
+
2.1340 4.5600 15.7110 C 0 0 0 0 0
|
| 8 |
+
2.9710 3.9240 14.5620 C 0 0 0 0 0
|
| 9 |
+
4.3910 4.5500 14.5100 C 0 0 0 0 0
|
| 10 |
+
5.0460 4.0680 15.8630 C 0 0 0 0 0
|
| 11 |
+
5.6760 2.6840 15.6240 C 0 0 0 0 0
|
| 12 |
+
6.0370 5.1320 16.2960 N 0 0 0 0 0
|
| 13 |
+
5.5620 6.2030 17.1420 C 0 0 0 0 0
|
| 14 |
+
4.3440 6.4920 17.6880 C 0 0 0 0 0
|
| 15 |
+
4.1150 7.6680 18.5110 C 0 0 0 0 0
|
| 16 |
+
5.3020 8.5120 18.7060 C 0 0 0 0 0
|
| 17 |
+
6.4950 8.2250 18.1650 C 0 0 0 0 0
|
| 18 |
+
6.7090 7.0610 17.3510 C 0 0 0 0 0
|
| 19 |
+
7.8090 6.5300 16.6450 C 0 0 0 0 0
|
| 20 |
+
7.4000 5.3150 15.9840 C 0 0 0 0 0
|
| 21 |
+
8.3350 4.6050 15.2010 C 0 0 0 0 0
|
| 22 |
+
9.6440 5.0670 15.0540 C 0 0 0 0 0
|
| 23 |
+
10.0920 6.2950 15.6990 C 0 0 0 0 0
|
| 24 |
+
9.1290 6.9900 16.4930 C 0 0 0 0 0
|
| 25 |
+
7.5090 9.2890 18.5160 C 0 0 0 0 0
|
| 26 |
+
6.6460 10.1510 19.3150 N 0 0 0 0 0
|
| 27 |
+
5.3800 9.7830 19.4780 C 0 0 0 0 0
|
| 28 |
+
4.4950 10.3560 20.1050 O 0 0 0 0 0
|
| 29 |
+
2.7840 7.6920 18.8930 C 0 0 0 0 0
|
| 30 |
+
2.1730 6.5290 18.2940 C 0 0 0 0 0
|
| 31 |
+
0.7880 6.2280 18.4640 C 0 0 0 0 0
|
| 32 |
+
0.0180 7.1080 19.2520 C 0 0 0 0 0
|
| 33 |
+
0.6160 8.2760 19.8560 C 0 0 0 0 0
|
| 34 |
+
1.9710 8.5510 19.6730 C 0 0 0 0 0
|
| 35 |
+
3.1040 5.8480 17.6020 N 0 0 0 0 0
|
| 36 |
+
4.2020 5.9960 14.5360 O 0 0 0 0 0
|
| 37 |
+
5.1750 6.6630 13.7510 C 0 0 0 0 0
|
| 38 |
+
2.1760 4.1590 13.2070 N 0 3 0 0 0
|
| 39 |
+
2.9260 3.5080 12.0710 C 0 0 0 0 0
|
| 40 |
+
2.2824 3.8982 17.8022 H 0 0 0 0 0
|
| 41 |
+
1.9727 5.6123 15.4770 H 0 0 0 0 0
|
| 42 |
+
1.1925 4.0168 15.7917 H 0 0 0 0 0
|
| 43 |
+
3.1084 2.8555 14.7276 H 0 0 0 0 0
|
| 44 |
+
4.9922 4.2797 13.6419 H 0 0 0 0 0
|
| 45 |
+
6.4298 2.7598 14.8403 H 0 0 0 0 0
|
| 46 |
+
6.1418 2.3342 16.5453 H 0 0 0 0 0
|
| 47 |
+
4.9010 1.9814 15.3177 H 0 0 0 0 0
|
| 48 |
+
8.0310 3.6836 14.7044 H 0 0 0 0 0
|
| 49 |
+
10.3456 4.4977 14.4443 H 0 0 0 0 0
|
| 50 |
+
11.1107 6.6645 15.5814 H 0 0 0 0 0
|
| 51 |
+
9.4278 7.9084 16.9983 H 0 0 0 0 0
|
| 52 |
+
7.9900 9.7720 17.6654 H 0 0 0 0 0
|
| 53 |
+
8.4046 8.9291 19.0225 H 0 0 0 0 0
|
| 54 |
+
7.0030 11.0091 19.7353 H 0 0 0 0 0
|
| 55 |
+
0.3411 5.3484 18.0007 H 0 0 0 0 0
|
| 56 |
+
-1.0415 6.9044 19.4073 H 0 0 0 0 0
|
| 57 |
+
0.0041 8.9470 20.4589 H 0 0 0 0 0
|
| 58 |
+
2.4090 9.4359 20.1348 H 0 0 0 0 0
|
| 59 |
+
6.1688 6.4381 14.1382 H 0 0 0 0 0
|
| 60 |
+
5.1009 6.3241 12.7177 H 0 0 0 0 0
|
| 61 |
+
5.0011 7.7381 13.7954 H 0 0 0 0 0
|
| 62 |
+
2.0896 5.1599 13.0305 H 0 0 0 0 0
|
| 63 |
+
1.2450 3.7491 13.2814 H 0 0 0 0 0
|
| 64 |
+
3.9198 3.9490 11.9935 H 0 0 0 0 0
|
| 65 |
+
3.0156 2.4386 12.2620 H 0 0 0 0 0
|
| 66 |
+
2.3825 3.6678 11.1397 H 0 0 0 0 0
|
| 67 |
+
2 1 1 0 0 0
|
| 68 |
+
1 6 1 0 0 0
|
| 69 |
+
2 3 1 0 0 0
|
| 70 |
+
2 31 1 0 0 0
|
| 71 |
+
3 4 1 0 0 0
|
| 72 |
+
4 5 1 0 0 0
|
| 73 |
+
4 34 1 0 0 0
|
| 74 |
+
5 6 1 0 0 0
|
| 75 |
+
5 32 1 0 0 0
|
| 76 |
+
6 7 1 0 0 0
|
| 77 |
+
6 8 1 0 0 0
|
| 78 |
+
8 9 4 0 0 0
|
| 79 |
+
8 16 4 0 0 0
|
| 80 |
+
9 10 4 0 0 0
|
| 81 |
+
9 14 4 0 0 0
|
| 82 |
+
10 11 4 0 0 0
|
| 83 |
+
31 10 4 0 0 0
|
| 84 |
+
11 12 4 0 0 0
|
| 85 |
+
11 25 4 0 0 0
|
| 86 |
+
12 13 4 0 0 0
|
| 87 |
+
12 23 1 0 0 0
|
| 88 |
+
14 13 4 0 0 0
|
| 89 |
+
13 21 1 0 0 0
|
| 90 |
+
14 15 4 0 0 0
|
| 91 |
+
16 15 4 0 0 0
|
| 92 |
+
15 20 4 0 0 0
|
| 93 |
+
16 17 4 0 0 0
|
| 94 |
+
17 18 4 0 0 0
|
| 95 |
+
18 19 4 0 0 0
|
| 96 |
+
20 19 4 0 0 0
|
| 97 |
+
21 22 1 0 0 0
|
| 98 |
+
23 22 1 0 0 0
|
| 99 |
+
23 24 2 0 0 0
|
| 100 |
+
25 26 4 0 0 0
|
| 101 |
+
25 30 4 0 0 0
|
| 102 |
+
26 27 4 0 0 0
|
| 103 |
+
31 26 4 0 0 0
|
| 104 |
+
27 28 4 0 0 0
|
| 105 |
+
28 29 4 0 0 0
|
| 106 |
+
30 29 4 0 0 0
|
| 107 |
+
32 33 1 0 0 0
|
| 108 |
+
34 35 1 0 0 0
|
| 109 |
+
2 36 1 0 0 0
|
| 110 |
+
3 37 1 0 0 0
|
| 111 |
+
3 38 1 0 0 0
|
| 112 |
+
4 39 1 0 0 0
|
| 113 |
+
5 40 1 0 0 0
|
| 114 |
+
7 41 1 0 0 0
|
| 115 |
+
7 42 1 0 0 0
|
| 116 |
+
7 43 1 0 0 0
|
| 117 |
+
17 44 1 0 0 0
|
| 118 |
+
18 45 1 0 0 0
|
| 119 |
+
19 46 1 0 0 0
|
| 120 |
+
20 47 1 0 0 0
|
| 121 |
+
21 48 1 0 0 0
|
| 122 |
+
21 49 1 0 0 0
|
| 123 |
+
22 50 1 0 0 0
|
| 124 |
+
27 51 1 0 0 0
|
| 125 |
+
28 52 1 0 0 0
|
| 126 |
+
29 53 1 0 0 0
|
| 127 |
+
30 54 1 0 0 0
|
| 128 |
+
33 55 1 0 0 0
|
| 129 |
+
33 56 1 0 0 0
|
| 130 |
+
33 57 1 0 0 0
|
| 131 |
+
34 58 1 0 0 0
|
| 132 |
+
34 59 1 0 0 0
|
| 133 |
+
35 60 1 0 0 0
|
| 134 |
+
35 61 1 0 0 0
|
| 135 |
+
35 62 1 0 0 0
|
| 136 |
+
M END
|
| 137 |
+
$$$$
|
1nvr/1nvr_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1nvr/1nvr_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ol2/1ol2_ligand.mol2
ADDED
|
@@ -0,0 +1,228 @@
|
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|
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|
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|
|
|
|
|
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|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
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|
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|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ol2_ligand
|
| 7 |
+
106 106 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 35.4900 20.8900 -1.4670 N.4 1 ARG 0.2379
|
| 14 |
+
2 CA 36.8980 20.7850 -1.1240 C.3 1 ARG 0.0651
|
| 15 |
+
3 C 37.1980 21.7720 -0.0240 C.2 1 ARG 0.2267
|
| 16 |
+
4 O 36.6690 22.8740 -0.0620 O.2 1 ARG -0.3907
|
| 17 |
+
5 CB 37.7280 20.7680 -2.4030 C.3 1 ARG 0.0110
|
| 18 |
+
6 CG 38.3030 21.7770 -3.0600 C.3 1 ARG -0.0125
|
| 19 |
+
7 CD 39.7790 21.7060 -3.4090 C.3 1 ARG 0.0629
|
| 20 |
+
8 NE 40.0590 22.3590 -4.6860 N.pl3 1 ARG -0.2723
|
| 21 |
+
9 CZ 39.1810 22.5160 -5.6870 C.cat 1 ARG 0.2882
|
| 22 |
+
10 NH1 39.3720 23.5090 -6.5660 N.pl3 1 ARG -0.2849
|
| 23 |
+
11 NH2 38.1000 21.7310 -5.8160 N.pl3 1 ARG -0.2849
|
| 24 |
+
12 N 37.9480 21.3600 1.0110 N.am 1 ARG -0.2610
|
| 25 |
+
13 CA 38.5500 22.2930 1.9550 C.3 1 ARG 0.1312
|
| 26 |
+
14 C 39.7410 22.9040 1.2980 C.2 1 ARG 0.2039
|
| 27 |
+
15 O 40.5610 22.1250 0.8330 O.2 1 ARG -0.3944
|
| 28 |
+
16 CB 38.9490 21.6250 3.2490 C.3 1 ARG -0.0092
|
| 29 |
+
17 CG 38.8000 22.2640 4.4120 C.3 1 ARG -0.0156
|
| 30 |
+
18 CD 39.9830 22.8420 5.1640 C.3 1 ARG 0.0627
|
| 31 |
+
19 NE 41.0170 21.8370 5.4170 N.pl3 1 ARG -0.2723
|
| 32 |
+
20 CZ 42.3390 21.9900 5.2440 C.cat 1 ARG 0.2882
|
| 33 |
+
21 NH1 43.1170 20.9930 4.7820 N.pl3 1 ARG -0.2849
|
| 34 |
+
22 NH2 42.8840 23.1730 5.5390 N.pl3 1 ARG -0.2849
|
| 35 |
+
23 N 39.8680 24.2350 1.2670 N.am 1 LEU -0.2637
|
| 36 |
+
24 CA 41.0250 24.8540 0.6150 C.3 1 LEU 0.1312
|
| 37 |
+
25 C 42.2290 24.9760 1.5270 C.2 1 LEU 0.2040
|
| 38 |
+
26 O 42.1600 25.6200 2.5610 O.2 1 LEU -0.3944
|
| 39 |
+
27 CB 40.6260 26.1330 -0.1070 C.3 1 LEU -0.0101
|
| 40 |
+
28 CG 39.5170 26.0340 -1.1480 C.3 1 LEU -0.0425
|
| 41 |
+
29 CD1 38.8430 27.3650 -1.4590 C.3 1 LEU -0.0625
|
| 42 |
+
30 CD2 39.9420 25.3780 -2.4630 C.3 1 LEU -0.0625
|
| 43 |
+
31 N 43.3540 24.3270 1.1900 N.am 1 ASN -0.2616
|
| 44 |
+
32 CA 44.6720 24.4850 1.8030 C.3 1 ASN 0.1476
|
| 45 |
+
33 C 45.2530 25.7680 1.3180 C.2 1 ASN 0.2064
|
| 46 |
+
34 O 45.5270 25.8930 0.1300 O.2 1 ASN -0.3942
|
| 47 |
+
35 CB 45.6990 23.4470 1.3680 C.3 1 ASN 0.0773
|
| 48 |
+
36 CG 46.9410 23.3680 1.9130 C.2 1 ASN 0.1780
|
| 49 |
+
37 OD1 47.1090 23.4670 3.1270 O.2 1 ASN -0.3970
|
| 50 |
+
38 ND2 47.9750 23.1230 1.0930 N.am 1 ASN -0.3007
|
| 51 |
+
39 N 45.4610 26.6840 2.2550 N.am 1 PFF -0.2619
|
| 52 |
+
40 CA 46.1540 27.9190 1.9270 C.3 1 PFF 0.1396
|
| 53 |
+
41 C 47.5150 27.9050 2.5530 C.2 1 PFF 0.2012
|
| 54 |
+
42 O 48.4870 28.1060 1.8500 O.2 1 PFF -0.3946
|
| 55 |
+
43 CB 45.3720 29.0870 2.4840 C.3 1 PFF 0.0196
|
| 56 |
+
44 CG 44.0960 29.3760 1.8110 C.ar 1 PFF -0.0424
|
| 57 |
+
45 CD1 42.9070 29.3080 2.5080 C.ar 1 PFF -0.0618
|
| 58 |
+
46 CD2 44.0660 29.6420 0.4480 C.ar 1 PFF -0.0618
|
| 59 |
+
47 CE1 41.7000 29.5170 1.8460 C.ar 1 PFF -0.0349
|
| 60 |
+
48 CE2 42.8680 29.8820 -0.2120 C.ar 1 PFF -0.0349
|
| 61 |
+
49 CZ 41.6780 29.8040 0.4900 C.ar 1 PFF 0.1248
|
| 62 |
+
50 F 40.5090 29.9740 -0.1450 F 1 PFF -0.1893
|
| 63 |
+
51 N 47.5760 27.6520 3.8670 N.am 1 NH2 -0.2988
|
| 64 |
+
52 H1 35.2736 20.2353 -2.2022 H 1 ARG 0.2015
|
| 65 |
+
53 H2 35.2897 21.8265 -1.7814 H 1 ARG 0.2015
|
| 66 |
+
54 H3 34.9299 20.6810 -0.6554 H 1 ARG 0.2015
|
| 67 |
+
55 H4 37.0536 19.7947 -0.6711 H 1 ARG 0.1098
|
| 68 |
+
56 H5 37.0656 20.3035 -3.1483 H 1 ARG 0.0347
|
| 69 |
+
57 H6 38.5600 20.0853 -2.1757 H 1 ARG 0.0347
|
| 70 |
+
58 H7 38.1642 22.6781 -2.4446 H 1 ARG 0.0302
|
| 71 |
+
59 H8 37.7568 21.8925 -4.0078 H 1 ARG 0.0302
|
| 72 |
+
60 H9 40.0807 20.6502 -3.4737 H 1 ARG 0.0689
|
| 73 |
+
61 H10 40.3579 22.2050 -2.6179 H 1 ARG 0.0689
|
| 74 |
+
62 H11 41.0095 22.7293 -4.8289 H 1 ARG 0.2642
|
| 75 |
+
63 H12 38.7080 23.6451 -7.3416 H 1 ARG 0.2615
|
| 76 |
+
64 H13 40.1828 24.1363 -6.4662 H 1 ARG 0.2615
|
| 77 |
+
65 H14 37.9385 20.9632 -5.1487 H 1 ARG 0.2615
|
| 78 |
+
66 H15 37.4320 21.8963 -6.5823 H 1 ARG 0.2615
|
| 79 |
+
67 H16 38.0985 20.3796 1.1383 H 1 ARG 0.1884
|
| 80 |
+
68 H17 37.8200 23.0829 2.1857 H 1 ARG 0.0800
|
| 81 |
+
69 H18 40.0168 21.3761 3.1599 H 1 ARG 0.0313
|
| 82 |
+
70 H19 38.3611 20.6980 3.3204 H 1 ARG 0.0313
|
| 83 |
+
71 H20 38.3176 21.5508 5.0966 H 1 ARG 0.0301
|
| 84 |
+
72 H21 38.1175 23.1044 4.2173 H 1 ARG 0.0301
|
| 85 |
+
73 H22 39.6313 23.2397 6.1274 H 1 ARG 0.0689
|
| 86 |
+
74 H23 40.4187 23.6572 4.5678 H 1 ARG 0.0689
|
| 87 |
+
75 H24 40.6979 20.9206 5.7624 H 1 ARG 0.2642
|
| 88 |
+
76 H25 44.1287 21.1433 4.6606 H 1 ARG 0.2615
|
| 89 |
+
77 H26 42.7005 20.0800 4.5500 H 1 ARG 0.2615
|
| 90 |
+
78 H27 42.2927 23.9386 5.8927 H 1 ARG 0.2615
|
| 91 |
+
79 H28 43.8956 23.3198 5.4128 H 1 ARG 0.2615
|
| 92 |
+
80 H29 39.1693 24.8111 1.6912 H 1 LEU 0.1883
|
| 93 |
+
81 H30 41.3348 24.1549 -0.1757 H 1 LEU 0.0800
|
| 94 |
+
82 H31 41.5222 26.5183 -0.6153 H 1 LEU 0.0315
|
| 95 |
+
83 H32 40.2986 26.8544 0.6562 H 1 LEU 0.0315
|
| 96 |
+
84 H33 38.7485 25.3841 -0.7042 H 1 LEU 0.0298
|
| 97 |
+
85 H34 38.0586 27.2110 -2.2147 H 1 LEU 0.0232
|
| 98 |
+
86 H35 39.5907 28.0731 -1.8457 H 1 LEU 0.0232
|
| 99 |
+
87 H36 38.3931 27.7715 -0.5412 H 1 LEU 0.0232
|
| 100 |
+
88 H37 40.4303 24.4153 -2.2514 H 1 LEU 0.0232
|
| 101 |
+
89 H38 40.6459 26.0379 -2.9913 H 1 LEU 0.0232
|
| 102 |
+
90 H39 39.0554 25.2090 -3.0918 H 1 LEU 0.0232
|
| 103 |
+
91 H40 43.2837 23.6669 0.4421 H 1 ASN 0.1885
|
| 104 |
+
92 H41 44.5665 24.4781 2.8979 H 1 ASN 0.0826
|
| 105 |
+
93 H42 45.8495 23.6014 0.2894 H 1 ASN 0.0551
|
| 106 |
+
94 H43 45.2302 22.4662 1.5361 H 1 ASN 0.0551
|
| 107 |
+
95 H44 48.9020 23.0588 1.4626 H 1 ASN 0.1814
|
| 108 |
+
96 H45 47.8184 23.0047 0.1125 H 1 ASN 0.1814
|
| 109 |
+
97 H46 45.1404 26.5245 3.1887 H 1 PFF 0.1885
|
| 110 |
+
98 H47 46.2459 28.0164 0.8352 H 1 PFF 0.0822
|
| 111 |
+
99 H48 46.0044 29.9839 2.4100 H 1 PFF 0.0466
|
| 112 |
+
100 H49 45.1566 28.8765 3.5419 H 1 PFF 0.0466
|
| 113 |
+
101 H50 42.9126 29.0920 3.5703 H 1 PFF 0.0547
|
| 114 |
+
102 H51 44.9947 29.6626 -0.1107 H 1 PFF 0.0547
|
| 115 |
+
103 H52 40.7683 29.4547 2.3965 H 1 PFF 0.0587
|
| 116 |
+
104 H53 42.8650 30.1282 -1.2677 H 1 PFF 0.0587
|
| 117 |
+
105 H54 48.4612 27.6316 4.3317 H 1 NH2 0.1815
|
| 118 |
+
106 H55 46.7363 27.4835 4.3833 H 1 NH2 0.1815
|
| 119 |
+
@<TRIPOS>BOND
|
| 120 |
+
1 1 2 1
|
| 121 |
+
2 2 3 1
|
| 122 |
+
3 2 5 1
|
| 123 |
+
4 3 4 2
|
| 124 |
+
5 3 12 am
|
| 125 |
+
6 5 6 1
|
| 126 |
+
7 6 7 1
|
| 127 |
+
8 7 8 1
|
| 128 |
+
9 8 9 ar
|
| 129 |
+
10 9 10 ar
|
| 130 |
+
11 9 11 ar
|
| 131 |
+
12 12 13 1
|
| 132 |
+
13 13 14 1
|
| 133 |
+
14 13 16 1
|
| 134 |
+
15 14 15 2
|
| 135 |
+
16 14 23 am
|
| 136 |
+
17 16 17 1
|
| 137 |
+
18 17 18 1
|
| 138 |
+
19 18 19 1
|
| 139 |
+
20 19 20 ar
|
| 140 |
+
21 20 21 ar
|
| 141 |
+
22 20 22 ar
|
| 142 |
+
23 23 24 1
|
| 143 |
+
24 24 25 1
|
| 144 |
+
25 24 27 1
|
| 145 |
+
26 25 26 2
|
| 146 |
+
27 25 31 am
|
| 147 |
+
28 27 28 1
|
| 148 |
+
29 28 29 1
|
| 149 |
+
30 28 30 1
|
| 150 |
+
31 31 32 1
|
| 151 |
+
32 32 33 1
|
| 152 |
+
33 32 35 1
|
| 153 |
+
34 33 34 2
|
| 154 |
+
35 33 39 am
|
| 155 |
+
36 35 36 1
|
| 156 |
+
37 36 37 2
|
| 157 |
+
38 36 38 am
|
| 158 |
+
39 39 40 1
|
| 159 |
+
40 40 41 1
|
| 160 |
+
41 40 43 1
|
| 161 |
+
42 41 42 2
|
| 162 |
+
43 41 51 am
|
| 163 |
+
44 43 44 1
|
| 164 |
+
45 44 45 ar
|
| 165 |
+
46 44 46 ar
|
| 166 |
+
47 45 47 ar
|
| 167 |
+
48 46 48 ar
|
| 168 |
+
49 47 49 ar
|
| 169 |
+
50 48 49 ar
|
| 170 |
+
51 49 50 1
|
| 171 |
+
52 1 52 1
|
| 172 |
+
53 1 53 1
|
| 173 |
+
54 1 54 1
|
| 174 |
+
55 2 55 1
|
| 175 |
+
56 5 56 1
|
| 176 |
+
57 5 57 1
|
| 177 |
+
58 6 58 1
|
| 178 |
+
59 6 59 1
|
| 179 |
+
60 7 60 1
|
| 180 |
+
61 7 61 1
|
| 181 |
+
62 8 62 1
|
| 182 |
+
63 10 63 1
|
| 183 |
+
64 10 64 1
|
| 184 |
+
65 11 65 1
|
| 185 |
+
66 11 66 1
|
| 186 |
+
67 12 67 1
|
| 187 |
+
68 13 68 1
|
| 188 |
+
69 16 69 1
|
| 189 |
+
70 16 70 1
|
| 190 |
+
71 17 71 1
|
| 191 |
+
72 17 72 1
|
| 192 |
+
73 18 73 1
|
| 193 |
+
74 18 74 1
|
| 194 |
+
75 19 75 1
|
| 195 |
+
76 21 76 1
|
| 196 |
+
77 21 77 1
|
| 197 |
+
78 22 78 1
|
| 198 |
+
79 22 79 1
|
| 199 |
+
80 23 80 1
|
| 200 |
+
81 24 81 1
|
| 201 |
+
82 27 82 1
|
| 202 |
+
83 27 83 1
|
| 203 |
+
84 28 84 1
|
| 204 |
+
85 29 85 1
|
| 205 |
+
86 29 86 1
|
| 206 |
+
87 29 87 1
|
| 207 |
+
88 30 88 1
|
| 208 |
+
89 30 89 1
|
| 209 |
+
90 30 90 1
|
| 210 |
+
91 31 91 1
|
| 211 |
+
92 32 92 1
|
| 212 |
+
93 35 93 1
|
| 213 |
+
94 35 94 1
|
| 214 |
+
95 38 95 1
|
| 215 |
+
96 38 96 1
|
| 216 |
+
97 39 97 1
|
| 217 |
+
98 40 98 1
|
| 218 |
+
99 43 99 1
|
| 219 |
+
100 43 100 1
|
| 220 |
+
101 45 101 1
|
| 221 |
+
102 46 102 1
|
| 222 |
+
103 47 103 1
|
| 223 |
+
104 48 104 1
|
| 224 |
+
105 51 105 1
|
| 225 |
+
106 51 106 1
|
| 226 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 227 |
+
1 ARG 1
|
| 228 |
+
|
1ol2/1ol2_ligand.sdf
ADDED
|
@@ -0,0 +1,214 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
| 1 |
+
1ol2_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
104104 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
35.4900 20.8900 -1.4670 N 0 3 0 0 0
|
| 6 |
+
36.8980 20.7850 -1.1240 C 0 0 0 0 0
|
| 7 |
+
37.1980 21.7720 -0.0240 C 0 0 0 0 0
|
| 8 |
+
36.6690 22.8740 -0.0620 O 0 0 0 0 0
|
| 9 |
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37.7280 20.7680 -2.4030 C 0 0 0 0 0
|
| 10 |
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38.3030 21.7770 -3.0600 C 0 0 0 0 0
|
| 11 |
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39.7790 21.7060 -3.4090 C 0 0 0 0 0
|
| 12 |
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40.0590 22.3590 -4.6860 N 0 0 0 0 0
|
| 13 |
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39.1810 22.5160 -5.6870 C 0 0 0 0 0
|
| 14 |
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39.3720 23.5090 -6.5660 N 0 0 0 0 0
|
| 15 |
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38.1000 21.7310 -5.8160 N 0 0 0 0 0
|
| 16 |
+
37.9480 21.3600 1.0110 N 0 0 0 0 0
|
| 17 |
+
38.5500 22.2930 1.9550 C 0 0 0 0 0
|
| 18 |
+
39.7410 22.9040 1.2980 C 0 0 0 0 0
|
| 19 |
+
40.5610 22.1250 0.8330 O 0 0 0 0 0
|
| 20 |
+
38.9490 21.6250 3.2490 C 0 0 0 0 0
|
| 21 |
+
38.8000 22.2640 4.4120 C 0 0 0 0 0
|
| 22 |
+
39.9830 22.8420 5.1640 C 0 0 0 0 0
|
| 23 |
+
41.0170 21.8370 5.4170 N 0 0 0 0 0
|
| 24 |
+
42.3390 21.9900 5.2440 C 0 0 0 0 0
|
| 25 |
+
43.1170 20.9930 4.7820 N 0 0 0 0 0
|
| 26 |
+
42.8840 23.1730 5.5390 N 0 0 0 0 0
|
| 27 |
+
39.8680 24.2350 1.2670 N 0 0 0 0 0
|
| 28 |
+
41.0250 24.8540 0.6150 C 0 0 0 0 0
|
| 29 |
+
42.2290 24.9760 1.5270 C 0 0 0 0 0
|
| 30 |
+
42.1600 25.6200 2.5610 O 0 0 0 0 0
|
| 31 |
+
40.6260 26.1330 -0.1070 C 0 0 0 0 0
|
| 32 |
+
39.5170 26.0340 -1.1480 C 0 0 0 0 0
|
| 33 |
+
38.8430 27.3650 -1.4590 C 0 0 0 0 0
|
| 34 |
+
39.9420 25.3780 -2.4630 C 0 0 0 0 0
|
| 35 |
+
43.3540 24.3270 1.1900 N 0 0 0 0 0
|
| 36 |
+
44.6720 24.4850 1.8030 C 0 0 0 0 0
|
| 37 |
+
45.2530 25.7680 1.3180 C 0 0 0 0 0
|
| 38 |
+
45.5270 25.8930 0.1300 O 0 0 0 0 0
|
| 39 |
+
45.6990 23.4470 1.3680 C 0 0 0 0 0
|
| 40 |
+
46.9410 23.3680 1.9130 C 0 0 0 0 0
|
| 41 |
+
47.1090 23.4670 3.1270 O 0 0 0 0 0
|
| 42 |
+
47.9750 23.1230 1.0930 N 0 0 0 0 0
|
| 43 |
+
45.4610 26.6840 2.2550 N 0 0 0 0 0
|
| 44 |
+
46.1540 27.9190 1.9270 C 0 0 0 0 0
|
| 45 |
+
47.5150 27.9050 2.5530 C 0 0 0 0 0
|
| 46 |
+
48.4870 28.1060 1.8500 O 0 0 0 0 0
|
| 47 |
+
45.3720 29.0870 2.4840 C 0 0 0 0 0
|
| 48 |
+
44.0960 29.3760 1.8110 C 0 0 0 0 0
|
| 49 |
+
42.9070 29.3080 2.5080 C 0 0 0 0 0
|
| 50 |
+
44.0660 29.6420 0.4480 C 0 0 0 0 0
|
| 51 |
+
41.7000 29.5170 1.8460 C 0 0 0 0 0
|
| 52 |
+
42.8680 29.8820 -0.2120 C 0 0 0 0 0
|
| 53 |
+
41.6780 29.8040 0.4900 C 0 0 0 0 0
|
| 54 |
+
40.5090 29.9740 -0.1450 F 0 0 0 0 0
|
| 55 |
+
47.5760 27.6520 3.8670 N 0 0 0 0 0
|
| 56 |
+
34.9331 20.9015 -0.6125 H 0 0 0 0 0
|
| 57 |
+
35.3318 21.7519 -1.9890 H 0 0 0 0 0
|
| 58 |
+
35.2202 20.0900 -2.0394 H 0 0 0 0 0
|
| 59 |
+
37.1959 19.8408 -0.6682 H 0 0 0 0 0
|
| 60 |
+
36.9689 20.4697 -3.1261 H 0 0 0 0 0
|
| 61 |
+
38.6107 20.2299 -2.0575 H 0 0 0 0 0
|
| 62 |
+
38.2219 22.6270 -2.3825 H 0 0 0 0 0
|
| 63 |
+
37.7942 21.8022 -4.0236 H 0 0 0 0 0
|
| 64 |
+
40.0654 20.6572 -3.4872 H 0 0 0 0 0
|
| 65 |
+
40.3434 22.2168 -2.6288 H 0 0 0 0 0
|
| 66 |
+
41.0002 22.7257 -4.8275 H 0 0 0 0 0
|
| 67 |
+
40.1750 24.1302 -6.4671 H 0 0 0 0 0
|
| 68 |
+
37.4384 21.8947 -6.5749 H 0 0 0 0 0
|
| 69 |
+
37.9400 20.9707 -5.1551 H 0 0 0 0 0
|
| 70 |
+
38.1016 20.3600 1.1409 H 0 0 0 0 0
|
| 71 |
+
37.8149 23.0541 2.2167 H 0 0 0 0 0
|
| 72 |
+
40.0254 21.4800 3.1569 H 0 0 0 0 0
|
| 73 |
+
38.2823 20.7661 3.3259 H 0 0 0 0 0
|
| 74 |
+
38.4201 21.4932 5.0826 H 0 0 0 0 0
|
| 75 |
+
38.2078 23.1409 4.1501 H 0 0 0 0 0
|
| 76 |
+
39.6271 23.2138 6.1248 H 0 0 0 0 0
|
| 77 |
+
40.4195 23.6340 4.5554 H 0 0 0 0 0
|
| 78 |
+
40.7010 20.9295 5.7591 H 0 0 0 0 0
|
| 79 |
+
44.1184 21.1429 4.6586 H 0 0 0 0 0
|
| 80 |
+
42.7050 20.0878 4.5554 H 0 0 0 0 0
|
| 81 |
+
42.2979 23.9322 5.8862 H 0 0 0 0 0
|
| 82 |
+
39.1553 24.8226 1.6997 H 0 0 0 0 0
|
| 83 |
+
41.3749 24.1761 -0.1636 H 0 0 0 0 0
|
| 84 |
+
41.5140 26.4522 -0.6526 H 0 0 0 0 0
|
| 85 |
+
40.2453 26.8006 0.6659 H 0 0 0 0 0
|
| 86 |
+
38.7944 25.3803 -0.6595 H 0 0 0 0 0
|
| 87 |
+
38.3977 27.7667 -0.5488 H 0 0 0 0 0
|
| 88 |
+
39.5849 28.0657 -1.8420 H 0 0 0 0 0
|
| 89 |
+
38.0660 27.2111 -2.2078 H 0 0 0 0 0
|
| 90 |
+
40.7497 25.9564 -2.9117 H 0 0 0 0 0
|
| 91 |
+
40.2862 24.3626 -2.2664 H 0 0 0 0 0
|
| 92 |
+
39.0919 25.3492 -3.1446 H 0 0 0 0 0
|
| 93 |
+
43.2823 23.6537 0.4272 H 0 0 0 0 0
|
| 94 |
+
44.5024 24.4100 2.8771 H 0 0 0 0 0
|
| 95 |
+
45.8980 23.7121 0.3296 H 0 0 0 0 0
|
| 96 |
+
45.2382 22.5027 1.6579 H 0 0 0 0 0
|
| 97 |
+
48.9147 23.0165 1.4750 H 0 0 0 0 0
|
| 98 |
+
47.8210 23.0433 0.0878 H 0 0 0 0 0
|
| 99 |
+
45.1340 26.5213 3.2074 H 0 0 0 0 0
|
| 100 |
+
46.2454 28.0114 0.8448 H 0 0 0 0 0
|
| 101 |
+
45.9981 29.9696 2.3529 H 0 0 0 0 0
|
| 102 |
+
45.1275 28.8324 3.5152 H 0 0 0 0 0
|
| 103 |
+
42.9127 29.0908 3.5761 H 0 0 0 0 0
|
| 104 |
+
44.9999 29.6627 -0.1138 H 0 0 0 0 0
|
| 105 |
+
40.7631 29.4543 2.3995 H 0 0 0 0 0
|
| 106 |
+
42.8650 30.1296 -1.2735 H 0 0 0 0 0
|
| 107 |
+
48.4798 27.6188 4.3386 H 0 0 0 0 0
|
| 108 |
+
46.7186 27.4925 4.3960 H 0 0 0 0 0
|
| 109 |
+
1 2 1 0 0 0
|
| 110 |
+
2 3 1 0 0 0
|
| 111 |
+
2 5 1 0 0 0
|
| 112 |
+
3 4 2 0 0 0
|
| 113 |
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3 12 1 0 0 0
|
| 114 |
+
5 6 1 0 0 0
|
| 115 |
+
6 7 1 0 0 0
|
| 116 |
+
7 8 1 0 0 0
|
| 117 |
+
8 9 1 0 0 0
|
| 118 |
+
9 10 2 0 0 0
|
| 119 |
+
9 11 1 0 0 0
|
| 120 |
+
12 13 1 0 0 0
|
| 121 |
+
13 14 1 0 0 0
|
| 122 |
+
13 16 1 0 0 0
|
| 123 |
+
14 15 2 0 0 0
|
| 124 |
+
14 23 1 0 0 0
|
| 125 |
+
16 17 1 0 0 0
|
| 126 |
+
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|
| 127 |
+
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|
| 128 |
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|
| 129 |
+
20 21 1 0 0 0
|
| 130 |
+
20 22 2 0 0 0
|
| 131 |
+
23 24 1 0 0 0
|
| 132 |
+
24 25 1 0 0 0
|
| 133 |
+
24 27 1 0 0 0
|
| 134 |
+
25 26 2 0 0 0
|
| 135 |
+
25 31 1 0 0 0
|
| 136 |
+
27 28 1 0 0 0
|
| 137 |
+
28 29 1 0 0 0
|
| 138 |
+
28 30 1 0 0 0
|
| 139 |
+
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|
| 140 |
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|
| 141 |
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|
| 142 |
+
33 34 2 0 0 0
|
| 143 |
+
33 39 1 0 0 0
|
| 144 |
+
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|
| 145 |
+
36 37 2 0 0 0
|
| 146 |
+
36 38 1 0 0 0
|
| 147 |
+
39 40 1 0 0 0
|
| 148 |
+
40 41 1 0 0 0
|
| 149 |
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40 43 1 0 0 0
|
| 150 |
+
41 42 2 0 0 0
|
| 151 |
+
41 51 1 0 0 0
|
| 152 |
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43 44 1 0 0 0
|
| 153 |
+
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|
| 154 |
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|
| 155 |
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45 47 4 0 0 0
|
| 156 |
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46 48 4 0 0 0
|
| 157 |
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47 49 4 0 0 0
|
| 158 |
+
48 49 4 0 0 0
|
| 159 |
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49 50 1 0 0 0
|
| 160 |
+
1 52 1 0 0 0
|
| 161 |
+
1 53 1 0 0 0
|
| 162 |
+
1 54 1 0 0 0
|
| 163 |
+
2 55 1 0 0 0
|
| 164 |
+
5 56 1 0 0 0
|
| 165 |
+
5 57 1 0 0 0
|
| 166 |
+
6 58 1 0 0 0
|
| 167 |
+
6 59 1 0 0 0
|
| 168 |
+
7 60 1 0 0 0
|
| 169 |
+
7 61 1 0 0 0
|
| 170 |
+
8 62 1 0 0 0
|
| 171 |
+
10 63 1 0 0 0
|
| 172 |
+
11 64 1 0 0 0
|
| 173 |
+
11 65 1 0 0 0
|
| 174 |
+
12 66 1 0 0 0
|
| 175 |
+
13 67 1 0 0 0
|
| 176 |
+
16 68 1 0 0 0
|
| 177 |
+
16 69 1 0 0 0
|
| 178 |
+
17 70 1 0 0 0
|
| 179 |
+
17 71 1 0 0 0
|
| 180 |
+
18 72 1 0 0 0
|
| 181 |
+
18 73 1 0 0 0
|
| 182 |
+
19 74 1 0 0 0
|
| 183 |
+
21 75 1 0 0 0
|
| 184 |
+
21 76 1 0 0 0
|
| 185 |
+
22 77 1 0 0 0
|
| 186 |
+
23 78 1 0 0 0
|
| 187 |
+
24 79 1 0 0 0
|
| 188 |
+
27 80 1 0 0 0
|
| 189 |
+
27 81 1 0 0 0
|
| 190 |
+
28 82 1 0 0 0
|
| 191 |
+
29 83 1 0 0 0
|
| 192 |
+
29 84 1 0 0 0
|
| 193 |
+
29 85 1 0 0 0
|
| 194 |
+
30 86 1 0 0 0
|
| 195 |
+
30 87 1 0 0 0
|
| 196 |
+
30 88 1 0 0 0
|
| 197 |
+
31 89 1 0 0 0
|
| 198 |
+
32 90 1 0 0 0
|
| 199 |
+
35 91 1 0 0 0
|
| 200 |
+
35 92 1 0 0 0
|
| 201 |
+
38 93 1 0 0 0
|
| 202 |
+
38 94 1 0 0 0
|
| 203 |
+
39 95 1 0 0 0
|
| 204 |
+
40 96 1 0 0 0
|
| 205 |
+
43 97 1 0 0 0
|
| 206 |
+
43 98 1 0 0 0
|
| 207 |
+
45 99 1 0 0 0
|
| 208 |
+
46100 1 0 0 0
|
| 209 |
+
47101 1 0 0 0
|
| 210 |
+
48102 1 0 0 0
|
| 211 |
+
51103 1 0 0 0
|
| 212 |
+
51104 1 0 0 0
|
| 213 |
+
M END
|
| 214 |
+
$$$$
|
1ol2/1ol2_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ol2/1ol2_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qaq/1qaq_ligand.mol2
ADDED
|
@@ -0,0 +1,120 @@
|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1qaq_ligand
|
| 7 |
+
51 53 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 12.1110 36.9810 22.6730 N.4 1 SFG 0.2327
|
| 14 |
+
2 CA 13.0760 37.6830 21.8340 C.3 1 SFG 0.0285
|
| 15 |
+
3 C 12.5140 37.4720 20.4390 C.2 1 SFG 0.0844
|
| 16 |
+
4 O 12.1870 38.4400 19.7820 O.co2 1 SFG -0.5643
|
| 17 |
+
5 OXT 12.4100 36.3410 19.9940 O.co2 1 SFG -0.5643
|
| 18 |
+
6 CB 14.5510 37.2050 21.9730 C.3 1 SFG 0.0075
|
| 19 |
+
7 CG 14.7890 35.7010 21.6950 C.3 1 SFG -0.0030
|
| 20 |
+
8 CD 16.2600 35.3190 21.4260 C.3 1 SFG -0.0216
|
| 21 |
+
9 NE 16.3560 34.3510 20.3450 N.4 1 SFG 0.2208
|
| 22 |
+
10 C5 17.0300 34.7280 22.6350 C.3 1 SFG 0.0191
|
| 23 |
+
11 C4 16.9900 35.5940 23.9090 C.3 1 SFG 0.0957
|
| 24 |
+
12 O4 17.3120 34.8440 25.0610 O.3 1 SFG -0.3389
|
| 25 |
+
13 C3 17.9390 36.7900 23.8840 C.3 1 SFG 0.1126
|
| 26 |
+
14 O3 17.3230 37.9760 24.4190 O.3 1 SFG -0.3865
|
| 27 |
+
15 C2 19.0850 36.3570 24.7890 C.3 1 SFG 0.1384
|
| 28 |
+
16 O2 19.6350 37.4930 25.4650 O.3 1 SFG -0.3836
|
| 29 |
+
17 C1 18.3690 35.4470 25.7770 C.3 1 SFG 0.2009
|
| 30 |
+
18 N9 19.2690 34.4050 26.3280 N.pl3 1 SFG -0.1919
|
| 31 |
+
19 C8 20.2890 33.7290 25.7320 C.2 1 SFG 0.1123
|
| 32 |
+
20 N7 20.9130 32.8310 26.5310 N.2 1 SFG -0.2958
|
| 33 |
+
21 C5 20.2390 32.9270 27.7310 C.ar 1 SFG 0.1045
|
| 34 |
+
22 C6 20.3470 32.3090 28.9550 C.ar 1 SFG 0.1298
|
| 35 |
+
23 N6 21.2880 31.3770 29.1540 N.pl3 1 SFG -0.3152
|
| 36 |
+
24 N1 19.5340 32.5960 30.0050 N.ar 1 SFG -0.2698
|
| 37 |
+
25 C2 18.5710 33.5490 29.8160 C.ar 1 SFG 0.0533
|
| 38 |
+
26 N3 18.3780 34.2110 28.6580 N.ar 1 SFG -0.2714
|
| 39 |
+
27 C4 19.2110 33.9080 27.6150 C.ar 1 SFG 0.1613
|
| 40 |
+
28 H1 12.3885 37.0561 23.6391 H 1 SFG 0.2010
|
| 41 |
+
29 H2 12.0789 36.0092 22.4072 H 1 SFG 0.2010
|
| 42 |
+
30 H3 11.1988 37.3927 22.5525 H 1 SFG 0.2010
|
| 43 |
+
31 H4 13.0576 38.7545 22.0820 H 1 SFG 0.1024
|
| 44 |
+
32 H5 14.8813 37.4168 23.0006 H 1 SFG 0.0340
|
| 45 |
+
33 H6 15.1633 37.7823 21.2647 H 1 SFG 0.0340
|
| 46 |
+
34 H7 14.1949 35.4174 20.8138 H 1 SFG 0.0323
|
| 47 |
+
35 H8 14.4419 35.1318 22.5700 H 1 SFG 0.0323
|
| 48 |
+
36 H9 16.7781 36.2395 21.1190 H 1 SFG 0.0851
|
| 49 |
+
37 H10 17.3239 34.1175 20.1881 H 1 SFG 0.1997
|
| 50 |
+
38 H11 15.9652 34.7464 19.5042 H 1 SFG 0.1997
|
| 51 |
+
39 H12 15.8455 33.5181 20.5934 H 1 SFG 0.1997
|
| 52 |
+
40 H13 18.0822 34.5989 22.3413 H 1 SFG 0.0346
|
| 53 |
+
41 H14 16.5928 33.7472 22.8735 H 1 SFG 0.0346
|
| 54 |
+
42 H15 15.9628 35.9737 24.0118 H 1 SFG 0.0626
|
| 55 |
+
43 H16 18.2915 36.9869 22.8608 H 1 SFG 0.0647
|
| 56 |
+
44 H17 17.0655 37.8189 25.3198 H 1 SFG 0.2100
|
| 57 |
+
45 H18 19.8716 35.8249 24.2339 H 1 SFG 0.0676
|
| 58 |
+
46 H19 18.9597 37.9043 25.9916 H 1 SFG 0.2101
|
| 59 |
+
47 H20 17.9681 36.0463 26.6077 H 1 SFG 0.0996
|
| 60 |
+
48 H21 20.5799 33.8967 24.6961 H 1 SFG 0.1349
|
| 61 |
+
49 H22 21.3688 30.9143 30.0706 H 1 SFG 0.1820
|
| 62 |
+
50 H23 21.9309 31.1230 28.3904 H 1 SFG 0.1820
|
| 63 |
+
51 H24 17.9217 33.7869 30.6508 H 1 SFG 0.0996
|
| 64 |
+
@<TRIPOS>BOND
|
| 65 |
+
1 1 2 1
|
| 66 |
+
2 2 3 1
|
| 67 |
+
3 2 6 1
|
| 68 |
+
4 3 4 ar
|
| 69 |
+
5 3 5 ar
|
| 70 |
+
6 6 7 1
|
| 71 |
+
7 7 8 1
|
| 72 |
+
8 8 9 1
|
| 73 |
+
9 8 10 1
|
| 74 |
+
10 10 11 1
|
| 75 |
+
11 11 12 1
|
| 76 |
+
12 11 13 1
|
| 77 |
+
13 12 17 1
|
| 78 |
+
14 13 14 1
|
| 79 |
+
15 13 15 1
|
| 80 |
+
16 15 16 1
|
| 81 |
+
17 15 17 1
|
| 82 |
+
18 17 18 1
|
| 83 |
+
19 18 19 1
|
| 84 |
+
20 18 27 1
|
| 85 |
+
21 19 20 2
|
| 86 |
+
22 20 21 1
|
| 87 |
+
23 21 22 ar
|
| 88 |
+
24 21 27 ar
|
| 89 |
+
25 22 23 1
|
| 90 |
+
26 22 24 ar
|
| 91 |
+
27 24 25 ar
|
| 92 |
+
28 25 26 ar
|
| 93 |
+
29 26 27 ar
|
| 94 |
+
30 1 28 1
|
| 95 |
+
31 1 29 1
|
| 96 |
+
32 1 30 1
|
| 97 |
+
33 2 31 1
|
| 98 |
+
34 6 32 1
|
| 99 |
+
35 6 33 1
|
| 100 |
+
36 7 34 1
|
| 101 |
+
37 7 35 1
|
| 102 |
+
38 8 36 1
|
| 103 |
+
39 9 37 1
|
| 104 |
+
40 9 38 1
|
| 105 |
+
41 9 39 1
|
| 106 |
+
42 10 40 1
|
| 107 |
+
43 10 41 1
|
| 108 |
+
44 11 42 1
|
| 109 |
+
45 13 43 1
|
| 110 |
+
46 14 44 1
|
| 111 |
+
47 15 45 1
|
| 112 |
+
48 16 46 1
|
| 113 |
+
49 17 47 1
|
| 114 |
+
50 19 48 1
|
| 115 |
+
51 23 49 1
|
| 116 |
+
52 23 50 1
|
| 117 |
+
53 25 51 1
|
| 118 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 119 |
+
1 SFG 1
|
| 120 |
+
|
1qaq/1qaq_ligand.sdf
ADDED
|
@@ -0,0 +1,112 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1qaq_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
52 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
12.1110 36.9810 22.6730 N 0 3 0 0 0
|
| 6 |
+
13.0760 37.6830 21.8340 C 0 0 0 0 0
|
| 7 |
+
12.5140 37.4720 20.4390 C 0 0 0 0 0
|
| 8 |
+
12.1870 38.4400 19.7820 O 0 0 0 0 0
|
| 9 |
+
12.4100 36.3410 19.9940 O 0 0 0 0 0
|
| 10 |
+
14.5510 37.2050 21.9730 C 0 0 0 0 0
|
| 11 |
+
14.7890 35.7010 21.6950 C 0 0 0 0 0
|
| 12 |
+
16.2600 35.3190 21.4260 C 0 0 0 0 0
|
| 13 |
+
16.3560 34.3510 20.3450 N 0 3 0 0 0
|
| 14 |
+
17.0300 34.7280 22.6350 C 0 0 0 0 0
|
| 15 |
+
16.9900 35.5940 23.9090 C 0 0 0 0 0
|
| 16 |
+
17.3120 34.8440 25.0610 O 0 0 0 0 0
|
| 17 |
+
17.9390 36.7900 23.8840 C 0 0 0 0 0
|
| 18 |
+
17.3230 37.9760 24.4190 O 0 0 0 0 0
|
| 19 |
+
19.0850 36.3570 24.7890 C 0 0 0 0 0
|
| 20 |
+
19.6350 37.4930 25.4650 O 0 0 0 0 0
|
| 21 |
+
18.3690 35.4470 25.7770 C 0 0 0 0 0
|
| 22 |
+
19.2690 34.4050 26.3280 N 0 0 0 0 0
|
| 23 |
+
20.2890 33.7290 25.7320 C 0 0 0 0 0
|
| 24 |
+
20.9130 32.8310 26.5310 N 0 0 0 0 0
|
| 25 |
+
20.2390 32.9270 27.7310 C 0 0 0 0 0
|
| 26 |
+
20.3470 32.3090 28.9550 C 0 0 0 0 0
|
| 27 |
+
21.2880 31.3770 29.1540 N 0 0 0 0 0
|
| 28 |
+
19.5340 32.5960 30.0050 N 0 0 0 0 0
|
| 29 |
+
18.5710 33.5490 29.8160 C 0 0 0 0 0
|
| 30 |
+
18.3780 34.2110 28.6580 N 0 0 0 0 0
|
| 31 |
+
19.2110 33.9080 27.6150 C 0 0 0 0 0
|
| 32 |
+
11.1795 37.3638 22.5110 H 0 0 0 0 0
|
| 33 |
+
12.1174 35.9883 22.4388 H 0 0 0 0 0
|
| 34 |
+
12.3637 37.1018 23.6538 H 0 0 0 0 0
|
| 35 |
+
13.1710 38.7302 22.1210 H 0 0 0 0 0
|
| 36 |
+
12.7147 35.7106 20.6508 H 0 0 0 0 0
|
| 37 |
+
14.8390 37.3798 23.0096 H 0 0 0 0 0
|
| 38 |
+
15.1282 37.7546 21.2295 H 0 0 0 0 0
|
| 39 |
+
14.2271 35.4522 20.7947 H 0 0 0 0 0
|
| 40 |
+
14.4796 35.1604 22.5895 H 0 0 0 0 0
|
| 41 |
+
16.7255 36.2720 21.1748 H 0 0 0 0 0
|
| 42 |
+
17.3358 34.1155 20.1871 H 0 0 0 0 0
|
| 43 |
+
15.8390 33.5088 20.5975 H 0 0 0 0 0
|
| 44 |
+
15.9603 34.7522 19.4948 H 0 0 0 0 0
|
| 45 |
+
18.0756 34.6491 22.3375 H 0 0 0 0 0
|
| 46 |
+
16.5540 33.7789 22.8813 H 0 0 0 0 0
|
| 47 |
+
15.9629 35.9576 23.9409 H 0 0 0 0 0
|
| 48 |
+
18.2459 37.0418 22.8689 H 0 0 0 0 0
|
| 49 |
+
17.9490 38.7030 24.3861 H 0 0 0 0 0
|
| 50 |
+
19.9156 35.8818 24.2670 H 0 0 0 0 0
|
| 51 |
+
20.3556 37.2086 26.0319 H 0 0 0 0 0
|
| 52 |
+
18.0120 36.0248 26.6295 H 0 0 0 0 0
|
| 53 |
+
20.5802 33.8969 24.6951 H 0 0 0 0 0
|
| 54 |
+
21.9246 31.1255 28.3978 H 0 0 0 0 0
|
| 55 |
+
21.3680 30.9187 30.0617 H 0 0 0 0 0
|
| 56 |
+
17.9181 33.7882 30.6554 H 0 0 0 0 0
|
| 57 |
+
1 2 1 0 0 0
|
| 58 |
+
2 3 1 0 0 0
|
| 59 |
+
2 6 1 0 0 0
|
| 60 |
+
3 4 2 0 0 0
|
| 61 |
+
3 5 1 0 0 0
|
| 62 |
+
6 7 1 0 0 0
|
| 63 |
+
7 8 1 0 0 0
|
| 64 |
+
8 9 1 0 0 0
|
| 65 |
+
8 10 1 0 0 0
|
| 66 |
+
10 11 1 0 0 0
|
| 67 |
+
11 12 1 0 0 0
|
| 68 |
+
11 13 1 0 0 0
|
| 69 |
+
12 17 1 0 0 0
|
| 70 |
+
13 14 1 0 0 0
|
| 71 |
+
13 15 1 0 0 0
|
| 72 |
+
15 16 1 0 0 0
|
| 73 |
+
15 17 1 0 0 0
|
| 74 |
+
17 18 1 0 0 0
|
| 75 |
+
18 19 4 0 0 0
|
| 76 |
+
18 27 4 0 0 0
|
| 77 |
+
19 20 4 0 0 0
|
| 78 |
+
20 21 4 0 0 0
|
| 79 |
+
21 22 4 0 0 0
|
| 80 |
+
21 27 4 0 0 0
|
| 81 |
+
22 23 1 0 0 0
|
| 82 |
+
22 24 4 0 0 0
|
| 83 |
+
24 25 4 0 0 0
|
| 84 |
+
25 26 4 0 0 0
|
| 85 |
+
26 27 4 0 0 0
|
| 86 |
+
1 28 1 0 0 0
|
| 87 |
+
1 29 1 0 0 0
|
| 88 |
+
1 30 1 0 0 0
|
| 89 |
+
2 31 1 0 0 0
|
| 90 |
+
5 32 1 0 0 0
|
| 91 |
+
6 33 1 0 0 0
|
| 92 |
+
6 34 1 0 0 0
|
| 93 |
+
7 35 1 0 0 0
|
| 94 |
+
7 36 1 0 0 0
|
| 95 |
+
8 37 1 0 0 0
|
| 96 |
+
9 38 1 0 0 0
|
| 97 |
+
9 39 1 0 0 0
|
| 98 |
+
9 40 1 0 0 0
|
| 99 |
+
10 41 1 0 0 0
|
| 100 |
+
10 42 1 0 0 0
|
| 101 |
+
11 43 1 0 0 0
|
| 102 |
+
13 44 1 0 0 0
|
| 103 |
+
14 45 1 0 0 0
|
| 104 |
+
15 46 1 0 0 0
|
| 105 |
+
16 47 1 0 0 0
|
| 106 |
+
17 48 1 0 0 0
|
| 107 |
+
19 49 1 0 0 0
|
| 108 |
+
23 50 1 0 0 0
|
| 109 |
+
23 51 1 0 0 0
|
| 110 |
+
25 52 1 0 0 0
|
| 111 |
+
M END
|
| 112 |
+
$$$$
|
1qaq/1qaq_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qaq/1qaq_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ule/1ule_ligand.mol2
ADDED
|
@@ -0,0 +1,162 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:07 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ule_ligand
|
| 7 |
+
72 74 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 38.7030 14.5150 32.4830 C.3 1 NON 0.1884
|
| 14 |
+
2 C2 38.3890 15.2860 33.7630 C.3 1 NON 0.1341
|
| 15 |
+
3 C3 36.9560 15.8200 33.7120 C.3 1 NON 0.1141
|
| 16 |
+
4 C4 36.7560 16.6610 32.4480 C.3 1 NON 0.1119
|
| 17 |
+
5 C5 37.1170 15.8290 31.2130 C.3 1 NON 0.1130
|
| 18 |
+
6 C6 37.0410 16.6260 29.9210 C.3 1 NON 0.0730
|
| 19 |
+
7 O2 38.5340 14.4240 34.8810 O.3 1 NON -0.3841
|
| 20 |
+
8 O3 36.7070 16.6140 34.8610 O.3 1 NON -0.3864
|
| 21 |
+
9 O4 37.5900 17.8090 32.5110 O.3 1 NON -0.3865
|
| 22 |
+
10 O5 38.4700 15.3340 31.3330 O.3 1 NON -0.3405
|
| 23 |
+
11 O6 37.2670 15.7930 28.7920 O.3 1 NON -0.3924
|
| 24 |
+
12 C1 36.9660 10.8190 29.8670 C.3 1 NON 0.1884
|
| 25 |
+
13 C2 36.8270 11.6740 31.1130 C.3 1 NON 0.1345
|
| 26 |
+
14 C3 38.0500 12.5720 31.2450 C.3 1 NON 0.1206
|
| 27 |
+
15 C4 39.3370 11.7350 31.2400 C.3 1 NON 0.1123
|
| 28 |
+
16 C5 39.3600 10.8400 29.9940 C.3 1 NON 0.1130
|
| 29 |
+
17 C6 40.5370 9.8950 29.9690 C.3 1 NON 0.0730
|
| 30 |
+
18 O2 35.6520 12.4650 31.0020 O.3 1 NON -0.3841
|
| 31 |
+
19 O3 37.9560 13.3310 32.4610 O.3 1 NON -0.3401
|
| 32 |
+
20 O4 39.4090 10.9370 32.4130 O.3 1 NON -0.3865
|
| 33 |
+
21 O5 38.1650 10.0290 29.9350 O.3 1 NON -0.3405
|
| 34 |
+
22 O6 40.5700 9.1630 28.7530 O.3 1 NON -0.3924
|
| 35 |
+
23 C1 33.9100 7.8150 26.8560 C.3 1 NON 0.1823
|
| 36 |
+
24 C2 35.0110 7.0550 27.6000 C.3 1 NON 0.1208
|
| 37 |
+
25 C3 35.3300 7.8060 28.8920 C.3 1 NON 0.1114
|
| 38 |
+
26 C4 35.7180 9.2480 28.5660 C.3 1 NON 0.1181
|
| 39 |
+
27 C5 34.6240 9.9200 27.7190 C.3 1 NON 0.1133
|
| 40 |
+
28 C6 34.9730 11.3270 27.2620 C.3 1 NON 0.0730
|
| 41 |
+
29 C7 35.0020 4.6910 27.1340 C.2 1 NON 0.1733
|
| 42 |
+
30 C8 34.6250 3.2820 27.5760 C.3 1 NON 0.0257
|
| 43 |
+
31 N2 34.5790 5.7020 27.8890 N.am 1 NON -0.2766
|
| 44 |
+
32 O1 33.6260 7.1670 25.6690 O.3 1 NON -0.3651
|
| 45 |
+
33 O3 36.3940 7.1690 29.5860 O.3 1 NON -0.3867
|
| 46 |
+
34 O4 35.8840 9.9670 29.7950 O.3 1 NON -0.3401
|
| 47 |
+
35 O5 34.3660 9.1390 26.5390 O.3 1 NON -0.3409
|
| 48 |
+
36 O6 36.2320 11.3670 26.6050 O.3 1 NON -0.3924
|
| 49 |
+
37 O7 35.6760 4.8520 26.1170 O.2 1 NON -0.3974
|
| 50 |
+
38 H1 39.7692 14.2446 32.4924 H 1 NON 0.0938
|
| 51 |
+
39 H2 39.0879 16.1299 33.8598 H 1 NON 0.0671
|
| 52 |
+
40 H3 36.2541 14.9732 33.6970 H 1 NON 0.0648
|
| 53 |
+
41 H4 35.7043 16.9761 32.3807 H 1 NON 0.0647
|
| 54 |
+
42 H5 36.4197 14.9806 31.1499 H 1 NON 0.0647
|
| 55 |
+
43 H6 37.8044 17.4177 29.9418 H 1 NON 0.0584
|
| 56 |
+
44 H7 36.0430 17.0810 29.8377 H 1 NON 0.0584
|
| 57 |
+
45 H8 38.3470 14.9064 35.6777 H 1 NON 0.2101
|
| 58 |
+
46 H9 37.3089 17.3489 34.8732 H 1 NON 0.2100
|
| 59 |
+
47 H10 38.4983 17.5364 32.5683 H 1 NON 0.2100
|
| 60 |
+
48 H11 36.6077 15.1093 28.7672 H 1 NON 0.2095
|
| 61 |
+
49 H12 36.9973 11.4643 28.9767 H 1 NON 0.0938
|
| 62 |
+
50 H13 36.7510 11.0266 31.9991 H 1 NON 0.0671
|
| 63 |
+
51 H14 38.0764 13.2657 30.3918 H 1 NON 0.0651
|
| 64 |
+
52 H15 40.2047 12.4106 31.2140 H 1 NON 0.0647
|
| 65 |
+
53 H16 39.4055 11.4880 29.1063 H 1 NON 0.0647
|
| 66 |
+
54 H17 40.4531 9.1920 30.8109 H 1 NON 0.0584
|
| 67 |
+
55 H18 41.4669 10.4745 30.0664 H 1 NON 0.0584
|
| 68 |
+
56 H19 35.5610 13.0054 31.7779 H 1 NON 0.2101
|
| 69 |
+
57 H20 39.3942 11.4993 33.1786 H 1 NON 0.2100
|
| 70 |
+
58 H21 39.7696 8.6585 28.6665 H 1 NON 0.2095
|
| 71 |
+
59 H22 33.0073 7.8678 27.4824 H 1 NON 0.0932
|
| 72 |
+
60 H23 35.9133 7.0143 26.9721 H 1 NON 0.0633
|
| 73 |
+
61 H24 34.4364 7.8096 29.5335 H 1 NON 0.0645
|
| 74 |
+
62 H25 36.6643 9.2538 28.0053 H 1 NON 0.0650
|
| 75 |
+
63 H26 33.7089 9.9696 28.3273 H 1 NON 0.0647
|
| 76 |
+
64 H27 35.0074 11.9891 28.1397 H 1 NON 0.0584
|
| 77 |
+
65 H28 34.1966 11.6794 26.5671 H 1 NON 0.0584
|
| 78 |
+
66 H29 35.0380 2.5517 26.8645 H 1 NON 0.0467
|
| 79 |
+
67 H30 33.5295 3.1873 27.6041 H 1 NON 0.0467
|
| 80 |
+
68 H31 35.0355 3.0899 28.5783 H 1 NON 0.0467
|
| 81 |
+
69 H32 33.9623 5.5280 28.6567 H 1 NON 0.1857
|
| 82 |
+
70 H33 34.4114 7.1257 25.1363 H 1 NON 0.2126
|
| 83 |
+
71 H34 37.1721 7.1708 29.0409 H 1 NON 0.2100
|
| 84 |
+
72 H35 36.9087 11.0685 27.2012 H 1 NON 0.2095
|
| 85 |
+
@<TRIPOS>BOND
|
| 86 |
+
1 1 2 1
|
| 87 |
+
2 1 10 1
|
| 88 |
+
3 19 1 1
|
| 89 |
+
4 2 3 1
|
| 90 |
+
5 2 7 1
|
| 91 |
+
6 3 4 1
|
| 92 |
+
7 3 8 1
|
| 93 |
+
8 5 4 1
|
| 94 |
+
9 4 9 1
|
| 95 |
+
10 5 6 1
|
| 96 |
+
11 10 5 1
|
| 97 |
+
12 6 11 1
|
| 98 |
+
13 12 13 1
|
| 99 |
+
14 12 21 1
|
| 100 |
+
15 34 12 1
|
| 101 |
+
16 13 14 1
|
| 102 |
+
17 13 18 1
|
| 103 |
+
18 14 15 1
|
| 104 |
+
19 14 19 1
|
| 105 |
+
20 16 15 1
|
| 106 |
+
21 15 20 1
|
| 107 |
+
22 16 17 1
|
| 108 |
+
23 21 16 1
|
| 109 |
+
24 17 22 1
|
| 110 |
+
25 24 23 1
|
| 111 |
+
26 23 32 1
|
| 112 |
+
27 23 35 1
|
| 113 |
+
28 24 25 1
|
| 114 |
+
29 31 24 1
|
| 115 |
+
30 25 26 1
|
| 116 |
+
31 25 33 1
|
| 117 |
+
32 26 27 1
|
| 118 |
+
33 26 34 1
|
| 119 |
+
34 27 28 1
|
| 120 |
+
35 35 27 1
|
| 121 |
+
36 28 36 1
|
| 122 |
+
37 29 30 1
|
| 123 |
+
38 29 31 am
|
| 124 |
+
39 29 37 2
|
| 125 |
+
40 1 38 1
|
| 126 |
+
41 2 39 1
|
| 127 |
+
42 3 40 1
|
| 128 |
+
43 4 41 1
|
| 129 |
+
44 5 42 1
|
| 130 |
+
45 6 43 1
|
| 131 |
+
46 6 44 1
|
| 132 |
+
47 7 45 1
|
| 133 |
+
48 8 46 1
|
| 134 |
+
49 9 47 1
|
| 135 |
+
50 11 48 1
|
| 136 |
+
51 12 49 1
|
| 137 |
+
52 13 50 1
|
| 138 |
+
53 14 51 1
|
| 139 |
+
54 15 52 1
|
| 140 |
+
55 16 53 1
|
| 141 |
+
56 17 54 1
|
| 142 |
+
57 17 55 1
|
| 143 |
+
58 18 56 1
|
| 144 |
+
59 20 57 1
|
| 145 |
+
60 22 58 1
|
| 146 |
+
61 23 59 1
|
| 147 |
+
62 24 60 1
|
| 148 |
+
63 25 61 1
|
| 149 |
+
64 26 62 1
|
| 150 |
+
65 27 63 1
|
| 151 |
+
66 28 64 1
|
| 152 |
+
67 28 65 1
|
| 153 |
+
68 30 66 1
|
| 154 |
+
69 30 67 1
|
| 155 |
+
70 30 68 1
|
| 156 |
+
71 31 69 1
|
| 157 |
+
72 32 70 1
|
| 158 |
+
73 33 71 1
|
| 159 |
+
74 36 72 1
|
| 160 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 161 |
+
1 NON 1
|
| 162 |
+
|
1ule/1ule_ligand.sdf
ADDED
|
@@ -0,0 +1,152 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ule_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
72 74 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
38.7030 14.5150 32.4830 C 0 0 0 0 0
|
| 6 |
+
38.3890 15.2860 33.7630 C 0 0 0 0 0
|
| 7 |
+
36.9560 15.8200 33.7120 C 0 0 0 0 0
|
| 8 |
+
36.7560 16.6610 32.4480 C 0 0 0 0 0
|
| 9 |
+
37.1170 15.8290 31.2130 C 0 0 0 0 0
|
| 10 |
+
37.0410 16.6260 29.9210 C 0 0 0 0 0
|
| 11 |
+
38.5340 14.4240 34.8810 O 0 0 0 0 0
|
| 12 |
+
36.7070 16.6140 34.8610 O 0 0 0 0 0
|
| 13 |
+
37.5900 17.8090 32.5110 O 0 0 0 0 0
|
| 14 |
+
38.4700 15.3340 31.3330 O 0 0 0 0 0
|
| 15 |
+
37.2670 15.7930 28.7920 O 0 0 0 0 0
|
| 16 |
+
36.9660 10.8190 29.8670 C 0 0 0 0 0
|
| 17 |
+
36.8270 11.6740 31.1130 C 0 0 0 0 0
|
| 18 |
+
38.0500 12.5720 31.2450 C 0 0 0 0 0
|
| 19 |
+
39.3370 11.7350 31.2400 C 0 0 0 0 0
|
| 20 |
+
39.3600 10.8400 29.9940 C 0 0 0 0 0
|
| 21 |
+
40.5370 9.8950 29.9690 C 0 0 0 0 0
|
| 22 |
+
35.6520 12.4650 31.0020 O 0 0 0 0 0
|
| 23 |
+
37.9560 13.3310 32.4610 O 0 0 0 0 0
|
| 24 |
+
39.4090 10.9370 32.4130 O 0 0 0 0 0
|
| 25 |
+
38.1650 10.0290 29.9350 O 0 0 0 0 0
|
| 26 |
+
40.5700 9.1630 28.7530 O 0 0 0 0 0
|
| 27 |
+
33.9100 7.8150 26.8560 C 0 0 0 0 0
|
| 28 |
+
35.0110 7.0550 27.6000 C 0 0 0 0 0
|
| 29 |
+
35.3300 7.8060 28.8920 C 0 0 0 0 0
|
| 30 |
+
35.7180 9.2480 28.5660 C 0 0 0 0 0
|
| 31 |
+
34.6240 9.9200 27.7190 C 0 0 0 0 0
|
| 32 |
+
34.9730 11.3270 27.2620 C 0 0 0 0 0
|
| 33 |
+
35.0020 4.6910 27.1340 C 0 0 0 0 0
|
| 34 |
+
34.6250 3.2820 27.5760 C 0 0 0 0 0
|
| 35 |
+
34.5790 5.7020 27.8890 N 0 0 0 0 0
|
| 36 |
+
33.6260 7.1670 25.6690 O 0 0 0 0 0
|
| 37 |
+
36.3940 7.1690 29.5860 O 0 0 0 0 0
|
| 38 |
+
35.8840 9.9670 29.7950 O 0 0 0 0 0
|
| 39 |
+
34.3660 9.1390 26.5390 O 0 0 0 0 0
|
| 40 |
+
36.2320 11.3670 26.6050 O 0 0 0 0 0
|
| 41 |
+
35.6760 4.8520 26.1170 O 0 0 0 0 0
|
| 42 |
+
39.7585 14.2439 32.4609 H 0 0 0 0 0
|
| 43 |
+
39.0795 16.1244 33.8551 H 0 0 0 0 0
|
| 44 |
+
36.2602 14.9812 33.6923 H 0 0 0 0 0
|
| 45 |
+
35.7135 16.9715 32.3783 H 0 0 0 0 0
|
| 46 |
+
36.3898 15.0182 31.1694 H 0 0 0 0 0
|
| 47 |
+
37.8084 17.3997 29.9428 H 0 0 0 0 0
|
| 48 |
+
36.0457 17.0627 29.8386 H 0 0 0 0 0
|
| 49 |
+
39.4335 14.0899 34.9115 H 0 0 0 0 0
|
| 50 |
+
36.8338 16.0819 35.6499 H 0 0 0 0 0
|
| 51 |
+
37.3609 18.3275 33.2858 H 0 0 0 0 0
|
| 52 |
+
37.2136 16.3198 27.9912 H 0 0 0 0 0
|
| 53 |
+
37.0111 11.4668 28.9916 H 0 0 0 0 0
|
| 54 |
+
36.7535 11.0401 31.9966 H 0 0 0 0 0
|
| 55 |
+
38.0839 13.2534 30.3949 H 0 0 0 0 0
|
| 56 |
+
40.1978 12.4034 31.2212 H 0 0 0 0 0
|
| 57 |
+
39.4299 11.5195 29.1446 H 0 0 0 0 0
|
| 58 |
+
40.4429 9.1943 30.7986 H 0 0 0 0 0
|
| 59 |
+
41.4556 10.4754 30.0549 H 0 0 0 0 0
|
| 60 |
+
35.5582 13.0086 31.7877 H 0 0 0 0 0
|
| 61 |
+
40.2173 10.4193 32.3974 H 0 0 0 0 0
|
| 62 |
+
41.3246 8.5696 28.7584 H 0 0 0 0 0
|
| 63 |
+
33.0238 7.8611 27.4890 H 0 0 0 0 0
|
| 64 |
+
35.9063 6.9947 26.9812 H 0 0 0 0 0
|
| 65 |
+
34.4448 7.8019 29.5281 H 0 0 0 0 0
|
| 66 |
+
36.6476 9.2534 27.9969 H 0 0 0 0 0
|
| 67 |
+
33.7530 9.9820 28.3714 H 0 0 0 0 0
|
| 68 |
+
35.0222 11.9716 28.1396 H 0 0 0 0 0
|
| 69 |
+
34.2081 11.6607 26.5608 H 0 0 0 0 0
|
| 70 |
+
34.0425 2.7999 26.7909 H 0 0 0 0 0
|
| 71 |
+
35.5316 2.7065 27.7630 H 0 0 0 0 0
|
| 72 |
+
34.0322 3.3354 28.4892 H 0 0 0 0 0
|
| 73 |
+
33.9500 5.5245 28.6721 H 0 0 0 0 0
|
| 74 |
+
32.9355 7.6438 25.2027 H 0 0 0 0 0
|
| 75 |
+
36.5820 7.6520 30.3940 H 0 0 0 0 0
|
| 76 |
+
36.4201 12.2675 26.3307 H 0 0 0 0 0
|
| 77 |
+
1 2 1 0 0 0
|
| 78 |
+
1 10 1 0 0 0
|
| 79 |
+
19 1 1 0 0 0
|
| 80 |
+
2 3 1 0 0 0
|
| 81 |
+
2 7 1 0 0 0
|
| 82 |
+
3 4 1 0 0 0
|
| 83 |
+
3 8 1 0 0 0
|
| 84 |
+
5 4 1 0 0 0
|
| 85 |
+
4 9 1 0 0 0
|
| 86 |
+
5 6 1 0 0 0
|
| 87 |
+
10 5 1 0 0 0
|
| 88 |
+
6 11 1 0 0 0
|
| 89 |
+
12 13 1 0 0 0
|
| 90 |
+
12 21 1 0 0 0
|
| 91 |
+
34 12 1 0 0 0
|
| 92 |
+
13 14 1 0 0 0
|
| 93 |
+
13 18 1 0 0 0
|
| 94 |
+
14 15 1 0 0 0
|
| 95 |
+
14 19 1 0 0 0
|
| 96 |
+
16 15 1 0 0 0
|
| 97 |
+
15 20 1 0 0 0
|
| 98 |
+
16 17 1 0 0 0
|
| 99 |
+
21 16 1 0 0 0
|
| 100 |
+
17 22 1 0 0 0
|
| 101 |
+
24 23 1 0 0 0
|
| 102 |
+
23 32 1 0 0 0
|
| 103 |
+
23 35 1 0 0 0
|
| 104 |
+
24 25 1 0 0 0
|
| 105 |
+
31 24 1 0 0 0
|
| 106 |
+
25 26 1 0 0 0
|
| 107 |
+
25 33 1 0 0 0
|
| 108 |
+
26 27 1 0 0 0
|
| 109 |
+
26 34 1 0 0 0
|
| 110 |
+
27 28 1 0 0 0
|
| 111 |
+
35 27 1 0 0 0
|
| 112 |
+
28 36 1 0 0 0
|
| 113 |
+
29 30 1 0 0 0
|
| 114 |
+
29 31 1 0 0 0
|
| 115 |
+
29 37 2 0 0 0
|
| 116 |
+
1 38 1 0 0 0
|
| 117 |
+
2 39 1 0 0 0
|
| 118 |
+
3 40 1 0 0 0
|
| 119 |
+
4 41 1 0 0 0
|
| 120 |
+
5 42 1 0 0 0
|
| 121 |
+
6 43 1 0 0 0
|
| 122 |
+
6 44 1 0 0 0
|
| 123 |
+
7 45 1 0 0 0
|
| 124 |
+
8 46 1 0 0 0
|
| 125 |
+
9 47 1 0 0 0
|
| 126 |
+
11 48 1 0 0 0
|
| 127 |
+
12 49 1 0 0 0
|
| 128 |
+
13 50 1 0 0 0
|
| 129 |
+
14 51 1 0 0 0
|
| 130 |
+
15 52 1 0 0 0
|
| 131 |
+
16 53 1 0 0 0
|
| 132 |
+
17 54 1 0 0 0
|
| 133 |
+
17 55 1 0 0 0
|
| 134 |
+
18 56 1 0 0 0
|
| 135 |
+
20 57 1 0 0 0
|
| 136 |
+
22 58 1 0 0 0
|
| 137 |
+
23 59 1 0 0 0
|
| 138 |
+
24 60 1 0 0 0
|
| 139 |
+
25 61 1 0 0 0
|
| 140 |
+
26 62 1 0 0 0
|
| 141 |
+
27 63 1 0 0 0
|
| 142 |
+
28 64 1 0 0 0
|
| 143 |
+
28 65 1 0 0 0
|
| 144 |
+
30 66 1 0 0 0
|
| 145 |
+
30 67 1 0 0 0
|
| 146 |
+
30 68 1 0 0 0
|
| 147 |
+
31 69 1 0 0 0
|
| 148 |
+
32 70 1 0 0 0
|
| 149 |
+
33 71 1 0 0 0
|
| 150 |
+
36 72 1 0 0 0
|
| 151 |
+
M END
|
| 152 |
+
$$$$
|
1ule/1ule_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1191 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N MET A 1 61.667 16.203 48.198 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA MET A 1 60.813 17.329 48.565 1.00 0.00 C
|
| 4 |
+
ATOM 3 C MET A 1 59.394 16.860 48.870 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB MET A 1 60.790 18.374 47.449 1.00 0.00 C
|
| 6 |
+
ATOM 5 O MET A 1 58.873 15.969 48.197 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG MET A 1 60.252 19.726 47.886 1.00 0.00 C
|
| 8 |
+
ATOM 7 SD MET A 1 61.082 21.122 47.031 1.00 0.00 S
|
| 9 |
+
ATOM 8 CE MET A 1 60.789 22.452 48.231 1.00 0.00 C
|
| 10 |
+
ATOM 9 N LEU A 2 58.818 17.506 49.838 1.00 0.00 N
|
| 11 |
+
ATOM 10 CA LEU A 2 57.501 17.130 50.337 1.00 0.00 C
|
| 12 |
+
ATOM 11 C LEU A 2 56.487 18.243 50.091 1.00 0.00 C
|
| 13 |
+
ATOM 12 CB LEU A 2 57.565 16.804 51.830 1.00 0.00 C
|
| 14 |
+
ATOM 13 O LEU A 2 56.742 19.404 50.423 1.00 0.00 O
|
| 15 |
+
ATOM 14 CG LEU A 2 56.308 16.189 52.446 1.00 0.00 C
|
| 16 |
+
ATOM 15 CD1 LEU A 2 56.135 14.750 51.973 1.00 0.00 C
|
| 17 |
+
ATOM 16 CD2 LEU A 2 56.371 16.252 53.969 1.00 0.00 C
|
| 18 |
+
ATOM 17 N TYR A 3 55.393 17.942 49.482 1.00 0.00 N
|
| 19 |
+
ATOM 18 CA TYR A 3 54.314 18.881 49.191 1.00 0.00 C
|
| 20 |
+
ATOM 19 C TYR A 3 53.012 18.435 49.846 1.00 0.00 C
|
| 21 |
+
ATOM 20 CB TYR A 3 54.117 19.022 47.679 1.00 0.00 C
|
| 22 |
+
ATOM 21 O TYR A 3 52.785 17.238 50.038 1.00 0.00 O
|
| 23 |
+
ATOM 22 CG TYR A 3 55.372 19.407 46.936 1.00 0.00 C
|
| 24 |
+
ATOM 23 CD1 TYR A 3 55.662 20.741 46.662 1.00 0.00 C
|
| 25 |
+
ATOM 24 CD2 TYR A 3 56.272 18.437 46.507 1.00 0.00 C
|
| 26 |
+
ATOM 25 CE1 TYR A 3 56.818 21.101 45.975 1.00 0.00 C
|
| 27 |
+
ATOM 26 CE2 TYR A 3 57.431 18.784 45.820 1.00 0.00 C
|
| 28 |
+
ATOM 27 OH TYR A 3 58.840 20.466 44.880 1.00 0.00 O
|
| 29 |
+
ATOM 28 CZ TYR A 3 57.695 20.117 45.560 1.00 0.00 C
|
| 30 |
+
ATOM 29 N HIS A 4 52.219 19.385 50.192 1.00 0.00 N
|
| 31 |
+
ATOM 30 CA HIS A 4 50.815 19.150 50.505 1.00 0.00 C
|
| 32 |
+
ATOM 31 C HIS A 4 49.915 19.564 49.344 1.00 0.00 C
|
| 33 |
+
ATOM 32 CB HIS A 4 50.414 19.905 51.773 1.00 0.00 C
|
| 34 |
+
ATOM 33 O HIS A 4 49.896 20.733 48.955 1.00 0.00 O
|
| 35 |
+
ATOM 34 CG HIS A 4 51.119 19.428 53.004 1.00 0.00 C
|
| 36 |
+
ATOM 35 CD2 HIS A 4 50.744 18.540 53.954 1.00 0.00 C
|
| 37 |
+
ATOM 36 ND1 HIS A 4 52.369 19.878 53.367 1.00 0.00 N
|
| 38 |
+
ATOM 37 CE1 HIS A 4 52.734 19.286 54.492 1.00 0.00 C
|
| 39 |
+
ATOM 38 NE2 HIS A 4 51.766 18.469 54.869 1.00 0.00 N
|
| 40 |
+
ATOM 39 N LEU A 5 49.238 18.619 48.822 1.00 0.00 N
|
| 41 |
+
ATOM 40 CA LEU A 5 48.411 18.811 47.636 1.00 0.00 C
|
| 42 |
+
ATOM 41 C LEU A 5 46.930 18.686 47.979 1.00 0.00 C
|
| 43 |
+
ATOM 42 CB LEU A 5 48.782 17.794 46.553 1.00 0.00 C
|
| 44 |
+
ATOM 43 O LEU A 5 46.463 17.607 48.350 1.00 0.00 O
|
| 45 |
+
ATOM 44 CG LEU A 5 47.928 17.809 45.285 1.00 0.00 C
|
| 46 |
+
ATOM 45 CD1 LEU A 5 47.906 19.208 44.678 1.00 0.00 C
|
| 47 |
+
ATOM 46 CD2 LEU A 5 48.449 16.791 44.276 1.00 0.00 C
|
| 48 |
+
ATOM 47 N PHE A 6 46.227 19.752 47.892 1.00 0.00 N
|
| 49 |
+
ATOM 48 CA PHE A 6 44.804 19.819 48.203 1.00 0.00 C
|
| 50 |
+
ATOM 49 C PHE A 6 43.966 19.453 46.985 1.00 0.00 C
|
| 51 |
+
ATOM 50 CB PHE A 6 44.427 21.219 48.699 1.00 0.00 C
|
| 52 |
+
ATOM 51 O PHE A 6 44.410 19.616 45.847 1.00 0.00 O
|
| 53 |
+
ATOM 52 CG PHE A 6 45.017 21.568 50.038 1.00 0.00 C
|
| 54 |
+
ATOM 53 CD1 PHE A 6 44.290 21.371 51.206 1.00 0.00 C
|
| 55 |
+
ATOM 54 CD2 PHE A 6 46.299 22.093 50.130 1.00 0.00 C
|
| 56 |
+
ATOM 55 CE1 PHE A 6 44.834 21.694 52.448 1.00 0.00 C
|
| 57 |
+
ATOM 56 CE2 PHE A 6 46.850 22.417 51.366 1.00 0.00 C
|
| 58 |
+
ATOM 57 CZ PHE A 6 46.115 22.218 52.524 1.00 0.00 C
|
| 59 |
+
ATOM 58 N VAL A 7 42.733 18.970 47.237 1.00 0.00 N
|
| 60 |
+
ATOM 59 CA VAL A 7 41.819 18.620 46.155 1.00 0.00 C
|
| 61 |
+
ATOM 60 C VAL A 7 41.530 19.855 45.303 1.00 0.00 C
|
| 62 |
+
ATOM 61 CB VAL A 7 40.499 18.026 46.696 1.00 0.00 C
|
| 63 |
+
ATOM 62 O VAL A 7 41.467 20.972 45.821 1.00 0.00 O
|
| 64 |
+
ATOM 63 CG1 VAL A 7 39.690 19.090 47.434 1.00 0.00 C
|
| 65 |
+
ATOM 64 CG2 VAL A 7 39.681 17.421 45.558 1.00 0.00 C
|
| 66 |
+
ATOM 65 N ASN A 8 41.398 19.727 44.088 1.00 0.00 N
|
| 67 |
+
ATOM 66 CA ASN A 8 41.138 20.732 43.063 1.00 0.00 C
|
| 68 |
+
ATOM 67 C ASN A 8 42.231 21.796 43.031 1.00 0.00 C
|
| 69 |
+
ATOM 68 CB ASN A 8 39.770 21.382 43.282 1.00 0.00 C
|
| 70 |
+
ATOM 69 O ASN A 8 41.956 22.967 42.762 1.00 0.00 O
|
| 71 |
+
ATOM 70 CG ASN A 8 38.625 20.403 43.113 1.00 0.00 C
|
| 72 |
+
ATOM 71 ND2 ASN A 8 37.567 20.586 43.896 1.00 0.00 N
|
| 73 |
+
ATOM 72 OD1 ASN A 8 38.690 19.488 42.287 1.00 0.00 O
|
| 74 |
+
ATOM 73 N ASN A 9 43.405 21.380 43.202 1.00 0.00 N
|
| 75 |
+
ATOM 74 CA ASN A 9 44.598 22.216 43.122 1.00 0.00 C
|
| 76 |
+
ATOM 75 C ASN A 9 45.770 21.462 42.501 1.00 0.00 C
|
| 77 |
+
ATOM 76 CB ASN A 9 44.979 22.742 44.507 1.00 0.00 C
|
| 78 |
+
ATOM 77 O ASN A 9 45.646 20.284 42.161 1.00 0.00 O
|
| 79 |
+
ATOM 78 CG ASN A 9 45.531 24.153 44.465 1.00 0.00 C
|
| 80 |
+
ATOM 79 ND2 ASN A 9 45.225 24.941 45.489 1.00 0.00 N
|
| 81 |
+
ATOM 80 OD1 ASN A 9 46.227 24.533 43.520 1.00 0.00 O
|
| 82 |
+
ATOM 81 N GLN A 10 46.904 22.127 42.323 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA GLN A 10 48.153 21.525 41.869 1.00 0.00 C
|
| 84 |
+
ATOM 83 C GLN A 10 49.346 22.089 42.635 1.00 0.00 C
|
| 85 |
+
ATOM 84 CB GLN A 10 48.341 21.747 40.367 1.00 0.00 C
|
| 86 |
+
ATOM 85 O GLN A 10 49.264 23.177 43.208 1.00 0.00 O
|
| 87 |
+
ATOM 86 CG GLN A 10 48.505 23.210 39.977 1.00 0.00 C
|
| 88 |
+
ATOM 87 CD GLN A 10 48.692 23.401 38.483 1.00 0.00 C
|
| 89 |
+
ATOM 88 NE2 GLN A 10 49.699 24.183 38.107 1.00 0.00 N
|
| 90 |
+
ATOM 89 OE1 GLN A 10 47.939 22.850 37.674 1.00 0.00 O
|
| 91 |
+
ATOM 90 N VAL A 11 50.359 21.369 42.739 1.00 0.00 N
|
| 92 |
+
ATOM 91 CA VAL A 11 51.630 21.861 43.261 1.00 0.00 C
|
| 93 |
+
ATOM 92 C VAL A 11 52.627 22.028 42.118 1.00 0.00 C
|
| 94 |
+
ATOM 93 CB VAL A 11 52.206 20.912 44.336 1.00 0.00 C
|
| 95 |
+
ATOM 94 O VAL A 11 52.726 21.168 41.239 1.00 0.00 O
|
| 96 |
+
ATOM 95 CG1 VAL A 11 51.331 20.922 45.589 1.00 0.00 C
|
| 97 |
+
ATOM 96 CG2 VAL A 11 52.338 19.495 43.783 1.00 0.00 C
|
| 98 |
+
ATOM 97 N LYS A 12 53.265 23.161 42.104 1.00 0.00 N
|
| 99 |
+
ATOM 98 CA LYS A 12 54.416 23.349 41.227 1.00 0.00 C
|
| 100 |
+
ATOM 99 C LYS A 12 55.674 22.730 41.830 1.00 0.00 C
|
| 101 |
+
ATOM 100 CB LYS A 12 54.644 24.836 40.952 1.00 0.00 C
|
| 102 |
+
ATOM 101 O LYS A 12 56.035 23.033 42.970 1.00 0.00 O
|
| 103 |
+
ATOM 102 CG LYS A 12 55.661 25.113 39.853 1.00 0.00 C
|
| 104 |
+
ATOM 103 CD LYS A 12 55.746 26.600 39.534 1.00 0.00 C
|
| 105 |
+
ATOM 104 CE LYS A 12 56.781 26.882 38.452 1.00 0.00 C
|
| 106 |
+
ATOM 105 NZ LYS A 12 56.854 28.336 38.121 1.00 0.00 N
|
| 107 |
+
ATOM 106 N LEU A 13 56.286 21.854 41.083 1.00 0.00 N
|
| 108 |
+
ATOM 107 CA LEU A 13 57.455 21.145 41.591 1.00 0.00 C
|
| 109 |
+
ATOM 108 C LEU A 13 58.687 22.041 41.565 1.00 0.00 C
|
| 110 |
+
ATOM 109 CB LEU A 13 57.712 19.878 40.769 1.00 0.00 C
|
| 111 |
+
ATOM 110 O LEU A 13 58.888 22.802 40.615 1.00 0.00 O
|
| 112 |
+
ATOM 111 CG LEU A 13 56.544 18.899 40.649 1.00 0.00 C
|
| 113 |
+
ATOM 112 CD1 LEU A 13 56.915 17.741 39.729 1.00 0.00 C
|
| 114 |
+
ATOM 113 CD2 LEU A 13 56.133 18.384 42.024 1.00 0.00 C
|
| 115 |
+
ATOM 114 N GLN A 14 59.470 22.011 42.642 1.00 0.00 N
|
| 116 |
+
ATOM 115 CA GLN A 14 60.704 22.787 42.693 1.00 0.00 C
|
| 117 |
+
ATOM 116 C GLN A 14 61.663 22.369 41.582 1.00 0.00 C
|
| 118 |
+
ATOM 117 CB GLN A 14 61.380 22.632 44.057 1.00 0.00 C
|
| 119 |
+
ATOM 118 O GLN A 14 62.314 23.215 40.965 1.00 0.00 O
|
| 120 |
+
ATOM 119 CG GLN A 14 62.598 23.526 44.244 1.00 0.00 C
|
| 121 |
+
ATOM 120 CD GLN A 14 63.182 23.437 45.641 1.00 0.00 C
|
| 122 |
+
ATOM 121 NE2 GLN A 14 64.415 23.905 45.799 1.00 0.00 N
|
| 123 |
+
ATOM 122 OE1 GLN A 14 62.529 22.953 46.571 1.00 0.00 O
|
| 124 |
+
ATOM 123 N ASN A 15 61.782 21.131 41.358 1.00 0.00 N
|
| 125 |
+
ATOM 124 CA ASN A 15 62.504 20.532 40.240 1.00 0.00 C
|
| 126 |
+
ATOM 125 C ASN A 15 61.587 19.668 39.379 1.00 0.00 C
|
| 127 |
+
ATOM 126 CB ASN A 15 63.690 19.707 40.747 1.00 0.00 C
|
| 128 |
+
ATOM 127 O ASN A 15 60.690 19.001 39.896 1.00 0.00 O
|
| 129 |
+
ATOM 128 CG ASN A 15 64.670 20.532 41.556 1.00 0.00 C
|
| 130 |
+
ATOM 129 ND2 ASN A 15 64.994 20.060 42.755 1.00 0.00 N
|
| 131 |
+
ATOM 130 OD1 ASN A 15 65.134 21.585 41.109 1.00 0.00 O
|
| 132 |
+
ATOM 131 N ASP A 16 61.863 19.692 38.085 1.00 0.00 N
|
| 133 |
+
ATOM 132 CA ASP A 16 61.032 18.894 37.189 1.00 0.00 C
|
| 134 |
+
ATOM 133 C ASP A 16 61.045 17.421 37.592 1.00 0.00 C
|
| 135 |
+
ATOM 134 CB ASP A 16 61.503 19.048 35.741 1.00 0.00 C
|
| 136 |
+
ATOM 135 O ASP A 16 62.052 16.920 38.098 1.00 0.00 O
|
| 137 |
+
ATOM 136 CG ASP A 16 61.186 20.413 35.156 1.00 0.00 C
|
| 138 |
+
ATOM 137 OD1 ASP A 16 60.469 21.204 35.807 1.00 0.00 O
|
| 139 |
+
ATOM 138 OD2 ASP A 16 61.655 20.699 34.033 1.00 0.00 O
|
| 140 |
+
ATOM 139 N PHE A 17 59.905 16.793 37.530 1.00 0.00 N
|
| 141 |
+
ATOM 140 CA PHE A 17 59.778 15.340 37.548 1.00 0.00 C
|
| 142 |
+
ATOM 141 C PHE A 17 60.280 14.737 36.241 1.00 0.00 C
|
| 143 |
+
ATOM 142 CB PHE A 17 58.323 14.929 37.790 1.00 0.00 C
|
| 144 |
+
ATOM 143 O PHE A 17 59.566 14.736 35.237 1.00 0.00 O
|
| 145 |
+
ATOM 144 CG PHE A 17 58.139 13.453 38.016 1.00 0.00 C
|
| 146 |
+
ATOM 145 CD1 PHE A 17 58.472 12.876 39.236 1.00 0.00 C
|
| 147 |
+
ATOM 146 CD2 PHE A 17 57.633 12.642 37.009 1.00 0.00 C
|
| 148 |
+
ATOM 147 CE1 PHE A 17 58.302 11.509 39.447 1.00 0.00 C
|
| 149 |
+
ATOM 148 CE2 PHE A 17 57.461 11.276 37.213 1.00 0.00 C
|
| 150 |
+
ATOM 149 CZ PHE A 17 57.797 10.711 38.432 1.00 0.00 C
|
| 151 |
+
ATOM 150 N LYS A 18 61.434 14.326 36.158 1.00 0.00 N
|
| 152 |
+
ATOM 151 CA LYS A 18 62.198 13.901 34.989 1.00 0.00 C
|
| 153 |
+
ATOM 152 C LYS A 18 62.691 12.465 35.147 1.00 0.00 C
|
| 154 |
+
ATOM 153 CB LYS A 18 63.382 14.839 34.751 1.00 0.00 C
|
| 155 |
+
ATOM 154 O LYS A 18 62.489 11.845 36.193 1.00 0.00 O
|
| 156 |
+
ATOM 155 CG LYS A 18 64.383 14.874 35.896 1.00 0.00 C
|
| 157 |
+
ATOM 156 CD LYS A 18 65.482 15.900 35.646 1.00 0.00 C
|
| 158 |
+
ATOM 157 CE LYS A 18 66.447 15.984 36.821 1.00 0.00 C
|
| 159 |
+
ATOM 158 NZ LYS A 18 67.509 17.008 36.594 1.00 0.00 N
|
| 160 |
+
ATOM 159 N PRO A 19 63.333 11.898 34.132 1.00 0.00 N
|
| 161 |
+
ATOM 160 CA PRO A 19 63.807 10.519 34.261 1.00 0.00 C
|
| 162 |
+
ATOM 161 C PRO A 19 64.620 10.290 35.533 1.00 0.00 C
|
| 163 |
+
ATOM 162 CB PRO A 19 64.676 10.326 33.016 1.00 0.00 C
|
| 164 |
+
ATOM 163 O PRO A 19 65.446 11.130 35.902 1.00 0.00 O
|
| 165 |
+
ATOM 164 CG PRO A 19 64.081 11.235 31.990 1.00 0.00 C
|
| 166 |
+
ATOM 165 CD PRO A 19 63.623 12.491 32.675 1.00 0.00 C
|
| 167 |
+
ATOM 166 N GLU A 20 64.213 9.206 36.227 1.00 0.00 N
|
| 168 |
+
ATOM 167 CA GLU A 20 64.810 8.751 37.479 1.00 0.00 C
|
| 169 |
+
ATOM 168 C GLU A 20 64.244 9.517 38.671 1.00 0.00 C
|
| 170 |
+
ATOM 169 CB GLU A 20 66.333 8.898 37.434 1.00 0.00 C
|
| 171 |
+
ATOM 170 O GLU A 20 64.832 9.515 39.754 1.00 0.00 O
|
| 172 |
+
ATOM 171 CG GLU A 20 67.001 8.052 36.360 1.00 0.00 C
|
| 173 |
+
ATOM 172 CD GLU A 20 68.520 8.072 36.440 1.00 0.00 C
|
| 174 |
+
ATOM 173 OE1 GLU A 20 69.100 9.153 36.686 1.00 0.00 O
|
| 175 |
+
ATOM 174 OE2 GLU A 20 69.133 6.997 36.255 1.00 0.00 O
|
| 176 |
+
ATOM 175 N SER A 21 63.166 10.236 38.460 1.00 0.00 N
|
| 177 |
+
ATOM 176 CA SER A 21 62.417 10.834 39.560 1.00 0.00 C
|
| 178 |
+
ATOM 177 C SER A 21 61.300 9.910 40.035 1.00 0.00 C
|
| 179 |
+
ATOM 178 CB SER A 21 61.830 12.182 39.140 1.00 0.00 C
|
| 180 |
+
ATOM 179 O SER A 21 60.750 9.138 39.248 1.00 0.00 O
|
| 181 |
+
ATOM 180 OG SER A 21 62.861 13.117 38.870 1.00 0.00 O
|
| 182 |
+
ATOM 181 N VAL A 22 61.017 9.958 41.322 1.00 0.00 N
|
| 183 |
+
ATOM 182 CA VAL A 22 59.930 9.228 41.966 1.00 0.00 C
|
| 184 |
+
ATOM 183 C VAL A 22 58.980 10.210 42.646 1.00 0.00 C
|
| 185 |
+
ATOM 184 CB VAL A 22 60.466 8.205 42.994 1.00 0.00 C
|
| 186 |
+
ATOM 185 O VAL A 22 59.419 11.158 43.300 1.00 0.00 O
|
| 187 |
+
ATOM 186 CG1 VAL A 22 59.316 7.421 43.624 1.00 0.00 C
|
| 188 |
+
ATOM 187 CG2 VAL A 22 61.464 7.257 42.333 1.00 0.00 C
|
| 189 |
+
ATOM 188 N ALA A 23 57.734 10.002 42.413 1.00 0.00 N
|
| 190 |
+
ATOM 189 CA ALA A 23 56.694 10.709 43.155 1.00 0.00 C
|
| 191 |
+
ATOM 190 C ALA A 23 55.818 9.734 43.937 1.00 0.00 C
|
| 192 |
+
ATOM 191 CB ALA A 23 55.838 11.546 42.207 1.00 0.00 C
|
| 193 |
+
ATOM 192 O ALA A 23 55.248 8.804 43.360 1.00 0.00 O
|
| 194 |
+
ATOM 193 N ALA A 24 55.764 9.895 45.249 1.00 0.00 N
|
| 195 |
+
ATOM 194 CA ALA A 24 54.873 9.115 46.103 1.00 0.00 C
|
| 196 |
+
ATOM 195 C ALA A 24 53.710 9.967 46.606 1.00 0.00 C
|
| 197 |
+
ATOM 196 CB ALA A 24 55.644 8.525 47.281 1.00 0.00 C
|
| 198 |
+
ATOM 197 O ALA A 24 53.918 10.958 47.311 1.00 0.00 O
|
| 199 |
+
ATOM 198 N ILE A 25 52.517 9.613 46.182 1.00 0.00 N
|
| 200 |
+
ATOM 199 CA ILE A 25 51.281 10.245 46.625 1.00 0.00 C
|
| 201 |
+
ATOM 200 C ILE A 25 50.635 9.403 47.722 1.00 0.00 C
|
| 202 |
+
ATOM 201 CB ILE A 25 50.295 10.445 45.453 1.00 0.00 C
|
| 203 |
+
ATOM 202 O ILE A 25 50.337 8.224 47.514 1.00 0.00 O
|
| 204 |
+
ATOM 203 CG1 ILE A 25 50.958 11.253 44.331 1.00 0.00 C
|
| 205 |
+
ATOM 204 CG2 ILE A 25 49.013 11.129 45.936 1.00 0.00 C
|
| 206 |
+
ATOM 205 CD1 ILE A 25 50.188 11.232 43.016 1.00 0.00 C
|
| 207 |
+
ATOM 206 N ARG A 26 50.357 10.029 48.888 1.00 0.00 N
|
| 208 |
+
ATOM 207 CA ARG A 26 49.792 9.295 50.015 1.00 0.00 C
|
| 209 |
+
ATOM 208 C ARG A 26 48.634 10.065 50.644 1.00 0.00 C
|
| 210 |
+
ATOM 209 CB ARG A 26 50.866 9.014 51.068 1.00 0.00 C
|
| 211 |
+
ATOM 210 O ARG A 26 48.679 11.292 50.742 1.00 0.00 O
|
| 212 |
+
ATOM 211 CG ARG A 26 52.024 8.172 50.557 1.00 0.00 C
|
| 213 |
+
ATOM 212 CD ARG A 26 53.050 7.901 51.648 1.00 0.00 C
|
| 214 |
+
ATOM 213 NE ARG A 26 54.219 7.200 51.126 1.00 0.00 N
|
| 215 |
+
ATOM 214 NH1 ARG A 26 55.309 9.111 50.424 1.00 0.00 N
|
| 216 |
+
ATOM 215 NH2 ARG A 26 56.277 7.057 50.116 1.00 0.00 N
|
| 217 |
+
ATOM 216 CZ ARG A 26 55.266 7.791 50.557 1.00 0.00 C
|
| 218 |
+
ATOM 217 N SER A 27 47.692 9.324 51.045 1.00 0.00 N
|
| 219 |
+
ATOM 218 CA SER A 27 46.552 9.871 51.773 1.00 0.00 C
|
| 220 |
+
ATOM 219 C SER A 27 46.477 9.307 53.188 1.00 0.00 C
|
| 221 |
+
ATOM 220 CB SER A 27 45.249 9.578 51.028 1.00 0.00 C
|
| 222 |
+
ATOM 221 O SER A 27 46.856 8.159 53.425 1.00 0.00 O
|
| 223 |
+
ATOM 222 OG SER A 27 44.135 10.081 51.745 1.00 0.00 O
|
| 224 |
+
ATOM 223 N SER A 28 45.963 10.160 54.089 1.00 0.00 N
|
| 225 |
+
ATOM 224 CA SER A 28 45.875 9.734 55.481 1.00 0.00 C
|
| 226 |
+
ATOM 225 C SER A 28 44.617 8.909 55.729 1.00 0.00 C
|
| 227 |
+
ATOM 226 CB SER A 28 45.893 10.943 56.416 1.00 0.00 C
|
| 228 |
+
ATOM 227 O SER A 28 44.490 8.256 56.767 1.00 0.00 O
|
| 229 |
+
ATOM 228 OG SER A 28 44.831 11.830 56.111 1.00 0.00 O
|
| 230 |
+
ATOM 229 N ALA A 29 43.740 8.994 54.847 1.00 0.00 N
|
| 231 |
+
ATOM 230 CA ALA A 29 42.490 8.245 54.954 1.00 0.00 C
|
| 232 |
+
ATOM 231 C ALA A 29 41.953 7.875 53.575 1.00 0.00 C
|
| 233 |
+
ATOM 232 CB ALA A 29 41.450 9.051 55.728 1.00 0.00 C
|
| 234 |
+
ATOM 233 O ALA A 29 42.293 8.514 52.577 1.00 0.00 O
|
| 235 |
+
ATOM 234 N PHE A 30 41.208 6.874 53.593 1.00 0.00 N
|
| 236 |
+
ATOM 235 CA PHE A 30 40.600 6.352 52.375 1.00 0.00 C
|
| 237 |
+
ATOM 236 C PHE A 30 39.080 6.342 52.491 1.00 0.00 C
|
| 238 |
+
ATOM 237 CB PHE A 30 41.113 4.938 52.079 1.00 0.00 C
|
| 239 |
+
ATOM 238 O PHE A 30 38.529 5.831 53.468 1.00 0.00 O
|
| 240 |
+
ATOM 239 CG PHE A 30 40.707 4.416 50.727 1.00 0.00 C
|
| 241 |
+
ATOM 240 CD1 PHE A 30 41.106 5.068 49.567 1.00 0.00 C
|
| 242 |
+
ATOM 241 CD2 PHE A 30 39.926 3.273 50.617 1.00 0.00 C
|
| 243 |
+
ATOM 242 CE1 PHE A 30 40.732 4.587 48.314 1.00 0.00 C
|
| 244 |
+
ATOM 243 CE2 PHE A 30 39.549 2.786 49.370 1.00 0.00 C
|
| 245 |
+
ATOM 244 CZ PHE A 30 39.952 3.444 48.219 1.00 0.00 C
|
| 246 |
+
ATOM 245 N ASN A 31 38.372 6.965 51.564 1.00 0.00 N
|
| 247 |
+
ATOM 246 CA ASN A 31 36.918 6.973 51.439 1.00 0.00 C
|
| 248 |
+
ATOM 247 C ASN A 31 36.440 5.961 50.403 1.00 0.00 C
|
| 249 |
+
ATOM 248 CB ASN A 31 36.416 8.374 51.086 1.00 0.00 C
|
| 250 |
+
ATOM 249 O ASN A 31 36.396 6.263 49.209 1.00 0.00 O
|
| 251 |
+
ATOM 250 CG ASN A 31 34.904 8.451 51.010 1.00 0.00 C
|
| 252 |
+
ATOM 251 ND2 ASN A 31 34.391 9.568 50.507 1.00 0.00 N
|
| 253 |
+
ATOM 252 OD1 ASN A 31 34.203 7.514 51.401 1.00 0.00 O
|
| 254 |
+
ATOM 253 N SER A 32 36.011 4.846 50.858 1.00 0.00 N
|
| 255 |
+
ATOM 254 CA SER A 32 35.645 3.755 49.962 1.00 0.00 C
|
| 256 |
+
ATOM 255 C SER A 32 34.395 4.095 49.157 1.00 0.00 C
|
| 257 |
+
ATOM 256 CB SER A 32 35.417 2.465 50.752 1.00 0.00 C
|
| 258 |
+
ATOM 257 O SER A 32 34.108 3.452 48.145 1.00 0.00 O
|
| 259 |
+
ATOM 258 OG SER A 32 34.413 2.649 51.736 1.00 0.00 O
|
| 260 |
+
ATOM 259 N LYS A 33 33.607 5.132 49.605 1.00 0.00 N
|
| 261 |
+
ATOM 260 CA LYS A 33 32.392 5.564 48.923 1.00 0.00 C
|
| 262 |
+
ATOM 261 C LYS A 33 32.659 6.779 48.040 1.00 0.00 C
|
| 263 |
+
ATOM 262 CB LYS A 33 31.292 5.884 49.936 1.00 0.00 C
|
| 264 |
+
ATOM 263 O LYS A 33 31.724 7.411 47.542 1.00 0.00 O
|
| 265 |
+
ATOM 264 CG LYS A 33 30.833 4.685 50.752 1.00 0.00 C
|
| 266 |
+
ATOM 265 CD LYS A 33 29.665 5.042 51.663 1.00 0.00 C
|
| 267 |
+
ATOM 266 CE LYS A 33 29.214 3.846 52.490 1.00 0.00 C
|
| 268 |
+
ATOM 267 NZ LYS A 33 28.084 4.196 53.401 1.00 0.00 N
|
| 269 |
+
ATOM 268 N GLY A 34 33.950 7.131 47.945 1.00 0.00 N
|
| 270 |
+
ATOM 269 CA GLY A 34 34.310 8.286 47.138 1.00 0.00 C
|
| 271 |
+
ATOM 270 C GLY A 34 34.060 8.080 45.656 1.00 0.00 C
|
| 272 |
+
ATOM 271 O GLY A 34 33.876 6.948 45.203 1.00 0.00 O
|
| 273 |
+
ATOM 272 N GLY A 35 33.945 9.145 44.918 1.00 0.00 N
|
| 274 |
+
ATOM 273 CA GLY A 35 33.764 9.144 43.475 1.00 0.00 C
|
| 275 |
+
ATOM 274 C GLY A 35 35.074 9.169 42.710 1.00 0.00 C
|
| 276 |
+
ATOM 275 O GLY A 35 36.113 8.759 43.234 1.00 0.00 O
|
| 277 |
+
ATOM 276 N THR A 36 35.048 9.622 41.503 1.00 0.00 N
|
| 278 |
+
ATOM 277 CA THR A 36 36.209 9.703 40.623 1.00 0.00 C
|
| 279 |
+
ATOM 278 C THR A 36 37.292 10.587 41.236 1.00 0.00 C
|
| 280 |
+
ATOM 279 CB THR A 36 35.822 10.248 39.236 1.00 0.00 C
|
| 281 |
+
ATOM 280 O THR A 36 37.009 11.696 41.694 1.00 0.00 O
|
| 282 |
+
ATOM 281 CG2 THR A 36 37.052 10.432 38.354 1.00 0.00 C
|
| 283 |
+
ATOM 282 OG1 THR A 36 34.925 9.328 38.601 1.00 0.00 O
|
| 284 |
+
ATOM 283 N THR A 37 38.443 10.150 41.301 1.00 0.00 N
|
| 285 |
+
ATOM 284 CA THR A 37 39.636 10.839 41.781 1.00 0.00 C
|
| 286 |
+
ATOM 285 C THR A 37 40.723 10.849 40.710 1.00 0.00 C
|
| 287 |
+
ATOM 286 CB THR A 37 40.181 10.184 43.063 1.00 0.00 C
|
| 288 |
+
ATOM 287 O THR A 37 41.062 9.804 40.152 1.00 0.00 O
|
| 289 |
+
ATOM 288 CG2 THR A 37 41.414 10.922 43.577 1.00 0.00 C
|
| 290 |
+
ATOM 289 OG1 THR A 37 39.167 10.211 44.075 1.00 0.00 O
|
| 291 |
+
ATOM 290 N VAL A 38 41.282 12.004 40.422 1.00 0.00 N
|
| 292 |
+
ATOM 291 CA VAL A 38 42.195 12.157 39.294 1.00 0.00 C
|
| 293 |
+
ATOM 292 C VAL A 38 43.496 12.804 39.767 1.00 0.00 C
|
| 294 |
+
ATOM 293 CB VAL A 38 41.564 12.995 38.160 1.00 0.00 C
|
| 295 |
+
ATOM 294 O VAL A 38 43.472 13.825 40.459 1.00 0.00 O
|
| 296 |
+
ATOM 295 CG1 VAL A 38 42.556 13.189 37.016 1.00 0.00 C
|
| 297 |
+
ATOM 296 CG2 VAL A 38 40.285 12.330 37.656 1.00 0.00 C
|
| 298 |
+
ATOM 297 N PHE A 39 44.604 12.245 39.447 1.00 0.00 N
|
| 299 |
+
ATOM 298 CA PHE A 39 45.922 12.861 39.551 1.00 0.00 C
|
| 300 |
+
ATOM 299 C PHE A 39 46.528 13.078 38.170 1.00 0.00 C
|
| 301 |
+
ATOM 300 CB PHE A 39 46.855 11.997 40.404 1.00 0.00 C
|
| 302 |
+
ATOM 301 O PHE A 39 46.555 12.161 37.346 1.00 0.00 O
|
| 303 |
+
ATOM 302 CG PHE A 39 46.413 11.856 41.835 1.00 0.00 C
|
| 304 |
+
ATOM 303 CD1 PHE A 39 46.735 12.826 42.777 1.00 0.00 C
|
| 305 |
+
ATOM 304 CD2 PHE A 39 45.673 10.752 42.241 1.00 0.00 C
|
| 306 |
+
ATOM 305 CE1 PHE A 39 46.326 12.699 44.102 1.00 0.00 C
|
| 307 |
+
ATOM 306 CE2 PHE A 39 45.262 10.617 43.564 1.00 0.00 C
|
| 308 |
+
ATOM 307 CZ PHE A 39 45.590 11.591 44.492 1.00 0.00 C
|
| 309 |
+
ATOM 308 N ASN A 40 47.042 14.265 37.924 1.00 0.00 N
|
| 310 |
+
ATOM 309 CA ASN A 40 47.693 14.600 36.661 1.00 0.00 C
|
| 311 |
+
ATOM 310 C ASN A 40 49.130 15.068 36.879 1.00 0.00 C
|
| 312 |
+
ATOM 311 CB ASN A 40 46.895 15.668 35.912 1.00 0.00 C
|
| 313 |
+
ATOM 312 O ASN A 40 49.399 15.857 37.785 1.00 0.00 O
|
| 314 |
+
ATOM 313 CG ASN A 40 45.566 15.150 35.398 1.00 0.00 C
|
| 315 |
+
ATOM 314 ND2 ASN A 40 44.540 15.990 35.456 1.00 0.00 N
|
| 316 |
+
ATOM 315 OD1 ASN A 40 45.463 14.004 34.952 1.00 0.00 O
|
| 317 |
+
ATOM 316 N PHE A 41 50.012 14.531 36.132 1.00 0.00 N
|
| 318 |
+
ATOM 317 CA PHE A 41 51.354 15.078 35.963 1.00 0.00 C
|
| 319 |
+
ATOM 318 C PHE A 41 51.413 16.000 34.750 1.00 0.00 C
|
| 320 |
+
ATOM 319 CB PHE A 41 52.380 13.951 35.817 1.00 0.00 C
|
| 321 |
+
ATOM 320 O PHE A 41 51.191 15.562 33.620 1.00 0.00 O
|
| 322 |
+
ATOM 321 CG PHE A 41 52.602 13.164 37.081 1.00 0.00 C
|
| 323 |
+
ATOM 322 CD1 PHE A 41 53.835 13.182 37.720 1.00 0.00 C
|
| 324 |
+
ATOM 323 CD2 PHE A 41 51.575 12.406 37.629 1.00 0.00 C
|
| 325 |
+
ATOM 324 CE1 PHE A 41 54.044 12.455 38.890 1.00 0.00 C
|
| 326 |
+
ATOM 325 CE2 PHE A 41 51.776 11.676 38.798 1.00 0.00 C
|
| 327 |
+
ATOM 326 CZ PHE A 41 53.011 11.701 39.425 1.00 0.00 C
|
| 328 |
+
ATOM 327 N LEU A 42 51.750 17.284 34.985 1.00 0.00 N
|
| 329 |
+
ATOM 328 CA LEU A 42 51.639 18.315 33.959 1.00 0.00 C
|
| 330 |
+
ATOM 329 C LEU A 42 53.012 18.878 33.604 1.00 0.00 C
|
| 331 |
+
ATOM 330 CB LEU A 42 50.717 19.443 34.429 1.00 0.00 C
|
| 332 |
+
ATOM 331 O LEU A 42 53.840 19.108 34.488 1.00 0.00 O
|
| 333 |
+
ATOM 332 CG LEU A 42 49.309 19.033 34.862 1.00 0.00 C
|
| 334 |
+
ATOM 333 CD1 LEU A 42 49.203 19.028 36.383 1.00 0.00 C
|
| 335 |
+
ATOM 334 CD2 LEU A 42 48.268 19.964 34.249 1.00 0.00 C
|
| 336 |
+
ATOM 335 N SER A 43 53.192 19.148 32.331 1.00 0.00 N
|
| 337 |
+
ATOM 336 CA SER A 43 54.390 19.874 31.921 1.00 0.00 C
|
| 338 |
+
ATOM 337 C SER A 43 54.268 21.362 32.234 1.00 0.00 C
|
| 339 |
+
ATOM 338 CB SER A 43 54.652 19.678 30.428 1.00 0.00 C
|
| 340 |
+
ATOM 339 O SER A 43 53.212 21.826 32.666 1.00 0.00 O
|
| 341 |
+
ATOM 340 OG SER A 43 53.688 20.372 29.653 1.00 0.00 O
|
| 342 |
+
ATOM 341 N ALA A 44 55.386 22.089 32.033 1.00 0.00 N
|
| 343 |
+
ATOM 342 CA ALA A 44 55.388 23.539 32.211 1.00 0.00 C
|
| 344 |
+
ATOM 343 C ALA A 44 54.388 24.207 31.273 1.00 0.00 C
|
| 345 |
+
ATOM 344 CB ALA A 44 56.789 24.101 31.978 1.00 0.00 C
|
| 346 |
+
ATOM 345 O ALA A 44 53.800 25.237 31.614 1.00 0.00 O
|
| 347 |
+
ATOM 346 N GLY A 45 54.140 23.611 30.100 1.00 0.00 N
|
| 348 |
+
ATOM 347 CA GLY A 45 53.186 24.133 29.134 1.00 0.00 C
|
| 349 |
+
ATOM 348 C GLY A 45 51.766 23.664 29.385 1.00 0.00 C
|
| 350 |
+
ATOM 349 O GLY A 45 50.896 23.814 28.523 1.00 0.00 O
|
| 351 |
+
ATOM 350 N GLU A 46 51.467 22.947 30.506 1.00 0.00 N
|
| 352 |
+
ATOM 351 CA GLU A 46 50.159 22.500 30.977 1.00 0.00 C
|
| 353 |
+
ATOM 352 C GLU A 46 49.642 21.331 30.146 1.00 0.00 C
|
| 354 |
+
ATOM 353 CB GLU A 46 49.154 23.654 30.947 1.00 0.00 C
|
| 355 |
+
ATOM 354 O GLU A 46 48.436 21.087 30.092 1.00 0.00 O
|
| 356 |
+
ATOM 355 CG GLU A 46 49.481 24.781 31.916 1.00 0.00 C
|
| 357 |
+
ATOM 356 CD GLU A 46 48.432 25.881 31.931 1.00 0.00 C
|
| 358 |
+
ATOM 357 OE1 GLU A 46 47.703 26.040 30.927 1.00 0.00 O
|
| 359 |
+
ATOM 358 OE2 GLU A 46 48.339 26.593 32.957 1.00 0.00 O
|
| 360 |
+
ATOM 359 N ASN A 47 50.548 20.654 29.410 1.00 0.00 N
|
| 361 |
+
ATOM 360 CA ASN A 47 50.204 19.341 28.876 1.00 0.00 C
|
| 362 |
+
ATOM 361 C ASN A 47 50.035 18.311 29.989 1.00 0.00 C
|
| 363 |
+
ATOM 362 CB ASN A 47 51.265 18.872 27.878 1.00 0.00 C
|
| 364 |
+
ATOM 363 O ASN A 47 50.764 18.337 30.982 1.00 0.00 O
|
| 365 |
+
ATOM 364 CG ASN A 47 51.445 19.838 26.723 1.00 0.00 C
|
| 366 |
+
ATOM 365 ND2 ASN A 47 52.695 20.082 26.344 1.00 0.00 N
|
| 367 |
+
ATOM 366 OD1 ASN A 47 50.471 20.362 26.176 1.00 0.00 O
|
| 368 |
+
ATOM 367 N ILE A 48 49.050 17.505 29.849 1.00 0.00 N
|
| 369 |
+
ATOM 368 CA ILE A 48 48.906 16.381 30.767 1.00 0.00 C
|
| 370 |
+
ATOM 369 C ILE A 48 49.729 15.197 30.265 1.00 0.00 C
|
| 371 |
+
ATOM 370 CB ILE A 48 47.425 15.972 30.932 1.00 0.00 C
|
| 372 |
+
ATOM 371 O ILE A 48 49.356 14.542 29.289 1.00 0.00 O
|
| 373 |
+
ATOM 372 CG1 ILE A 48 46.602 17.150 31.466 1.00 0.00 C
|
| 374 |
+
ATOM 373 CG2 ILE A 48 47.300 14.755 31.854 1.00 0.00 C
|
| 375 |
+
ATOM 374 CD1 ILE A 48 45.101 16.896 31.489 1.00 0.00 C
|
| 376 |
+
ATOM 375 N LEU A 49 50.850 14.927 30.936 1.00 0.00 N
|
| 377 |
+
ATOM 376 CA LEU A 49 51.777 13.881 30.518 1.00 0.00 C
|
| 378 |
+
ATOM 377 C LEU A 49 51.295 12.510 30.982 1.00 0.00 C
|
| 379 |
+
ATOM 378 CB LEU A 49 53.179 14.155 31.069 1.00 0.00 C
|
| 380 |
+
ATOM 379 O LEU A 49 51.456 11.517 30.270 1.00 0.00 O
|
| 381 |
+
ATOM 380 CG LEU A 49 53.763 15.538 30.778 1.00 0.00 C
|
| 382 |
+
ATOM 381 CD1 LEU A 49 55.159 15.661 31.380 1.00 0.00 C
|
| 383 |
+
ATOM 382 CD2 LEU A 49 53.798 15.798 29.276 1.00 0.00 C
|
| 384 |
+
ATOM 383 N LEU A 50 50.818 12.453 32.187 1.00 0.00 N
|
| 385 |
+
ATOM 384 CA LEU A 50 50.232 11.264 32.795 1.00 0.00 C
|
| 386 |
+
ATOM 385 C LEU A 50 48.946 11.610 33.537 1.00 0.00 C
|
| 387 |
+
ATOM 386 CB LEU A 50 51.227 10.606 33.756 1.00 0.00 C
|
| 388 |
+
ATOM 387 O LEU A 50 48.959 12.417 34.469 1.00 0.00 O
|
| 389 |
+
ATOM 388 CG LEU A 50 50.712 9.403 34.546 1.00 0.00 C
|
| 390 |
+
ATOM 389 CD1 LEU A 50 50.412 8.240 33.606 1.00 0.00 C
|
| 391 |
+
ATOM 390 CD2 LEU A 50 51.723 8.989 35.609 1.00 0.00 C
|
| 392 |
+
ATOM 391 N HIS A 51 47.876 11.052 33.010 1.00 0.00 N
|
| 393 |
+
ATOM 392 CA HIS A 51 46.560 11.105 33.636 1.00 0.00 C
|
| 394 |
+
ATOM 393 C HIS A 51 46.233 9.795 34.344 1.00 0.00 C
|
| 395 |
+
ATOM 394 CB HIS A 51 45.484 11.422 32.596 1.00 0.00 C
|
| 396 |
+
ATOM 395 O HIS A 51 46.275 8.725 33.730 1.00 0.00 O
|
| 397 |
+
ATOM 396 CG HIS A 51 44.091 11.371 33.139 1.00 0.00 C
|
| 398 |
+
ATOM 397 CD2 HIS A 51 43.162 10.388 33.112 1.00 0.00 C
|
| 399 |
+
ATOM 398 ND1 HIS A 51 43.512 12.432 33.801 1.00 0.00 N
|
| 400 |
+
ATOM 399 CE1 HIS A 51 42.283 12.100 34.161 1.00 0.00 C
|
| 401 |
+
ATOM 400 NE2 HIS A 51 42.047 10.865 33.755 1.00 0.00 N
|
| 402 |
+
ATOM 401 N ILE A 52 46.004 9.895 35.635 1.00 0.00 N
|
| 403 |
+
ATOM 402 CA ILE A 52 45.522 8.772 36.432 1.00 0.00 C
|
| 404 |
+
ATOM 403 C ILE A 52 44.122 9.076 36.959 1.00 0.00 C
|
| 405 |
+
ATOM 404 CB ILE A 52 46.479 8.459 37.604 1.00 0.00 C
|
| 406 |
+
ATOM 405 O ILE A 52 43.957 9.904 37.858 1.00 0.00 O
|
| 407 |
+
ATOM 406 CG1 ILE A 52 47.918 8.311 37.094 1.00 0.00 C
|
| 408 |
+
ATOM 407 CG2 ILE A 52 46.030 7.197 38.346 1.00 0.00 C
|
| 409 |
+
ATOM 408 CD1 ILE A 52 48.957 8.181 38.199 1.00 0.00 C
|
| 410 |
+
ATOM 409 N SER A 53 43.120 8.415 36.400 1.00 0.00 N
|
| 411 |
+
ATOM 410 CA SER A 53 41.726 8.605 36.790 1.00 0.00 C
|
| 412 |
+
ATOM 411 C SER A 53 41.153 7.345 37.428 1.00 0.00 C
|
| 413 |
+
ATOM 412 CB SER A 53 40.880 9.003 35.579 1.00 0.00 C
|
| 414 |
+
ATOM 413 O SER A 53 40.963 6.331 36.753 1.00 0.00 O
|
| 415 |
+
ATOM 414 OG SER A 53 39.525 9.189 35.951 1.00 0.00 O
|
| 416 |
+
ATOM 415 N ILE A 54 40.977 7.405 38.731 1.00 0.00 N
|
| 417 |
+
ATOM 416 CA ILE A 54 40.362 6.311 39.473 1.00 0.00 C
|
| 418 |
+
ATOM 417 C ILE A 54 38.843 6.473 39.471 1.00 0.00 C
|
| 419 |
+
ATOM 418 CB ILE A 54 40.892 6.243 40.923 1.00 0.00 C
|
| 420 |
+
ATOM 419 O ILE A 54 38.319 7.454 40.003 1.00 0.00 O
|
| 421 |
+
ATOM 420 CG1 ILE A 54 42.425 6.273 40.934 1.00 0.00 C
|
| 422 |
+
ATOM 421 CG2 ILE A 54 40.364 4.993 41.634 1.00 0.00 C
|
| 423 |
+
ATOM 422 CD1 ILE A 54 43.025 6.782 42.237 1.00 0.00 C
|
| 424 |
+
ATOM 423 N ARG A 55 38.193 5.538 38.879 1.00 0.00 N
|
| 425 |
+
ATOM 424 CA ARG A 55 36.750 5.628 38.677 1.00 0.00 C
|
| 426 |
+
ATOM 425 C ARG A 55 36.033 4.440 39.309 1.00 0.00 C
|
| 427 |
+
ATOM 426 CB ARG A 55 36.420 5.706 37.185 1.00 0.00 C
|
| 428 |
+
ATOM 427 O ARG A 55 35.656 3.495 38.614 1.00 0.00 O
|
| 429 |
+
ATOM 428 CG ARG A 55 37.093 6.863 36.465 1.00 0.00 C
|
| 430 |
+
ATOM 429 CD ARG A 55 36.755 6.877 34.981 1.00 0.00 C
|
| 431 |
+
ATOM 430 NE ARG A 55 37.560 7.854 34.254 1.00 0.00 N
|
| 432 |
+
ATOM 431 NH1 ARG A 55 36.688 7.336 32.178 1.00 0.00 N
|
| 433 |
+
ATOM 432 NH2 ARG A 55 38.287 8.966 32.379 1.00 0.00 N
|
| 434 |
+
ATOM 433 CZ ARG A 55 37.509 8.049 32.939 1.00 0.00 C
|
| 435 |
+
ATOM 434 N PRO A 56 35.722 4.540 40.612 1.00 0.00 N
|
| 436 |
+
ATOM 435 CA PRO A 56 35.112 3.403 41.304 1.00 0.00 C
|
| 437 |
+
ATOM 436 C PRO A 56 33.771 2.994 40.697 1.00 0.00 C
|
| 438 |
+
ATOM 437 CB PRO A 56 34.929 3.916 42.735 1.00 0.00 C
|
| 439 |
+
ATOM 438 O PRO A 56 33.464 1.801 40.615 1.00 0.00 O
|
| 440 |
+
ATOM 439 CG PRO A 56 35.979 4.967 42.900 1.00 0.00 C
|
| 441 |
+
ATOM 440 CD PRO A 56 36.159 5.673 41.586 1.00 0.00 C
|
| 442 |
+
ATOM 441 N GLY A 57 32.957 3.891 40.252 1.00 0.00 N
|
| 443 |
+
ATOM 442 CA GLY A 57 31.659 3.589 39.672 1.00 0.00 C
|
| 444 |
+
ATOM 443 C GLY A 57 31.746 2.721 38.431 1.00 0.00 C
|
| 445 |
+
ATOM 444 O GLY A 57 30.827 1.954 38.137 1.00 0.00 O
|
| 446 |
+
ATOM 445 N GLU A 58 32.863 2.775 37.778 1.00 0.00 N
|
| 447 |
+
ATOM 446 CA GLU A 58 33.102 1.989 36.570 1.00 0.00 C
|
| 448 |
+
ATOM 447 C GLU A 58 34.063 0.836 36.843 1.00 0.00 C
|
| 449 |
+
ATOM 448 CB GLU A 58 33.650 2.878 35.451 1.00 0.00 C
|
| 450 |
+
ATOM 449 O GLU A 58 34.372 0.052 35.943 1.00 0.00 O
|
| 451 |
+
ATOM 450 CG GLU A 58 32.676 3.948 34.982 1.00 0.00 C
|
| 452 |
+
ATOM 451 CD GLU A 58 33.272 4.889 33.947 1.00 0.00 C
|
| 453 |
+
ATOM 452 OE1 GLU A 58 33.629 4.427 32.839 1.00 0.00 O
|
| 454 |
+
ATOM 453 OE2 GLU A 58 33.382 6.100 34.246 1.00 0.00 O
|
| 455 |
+
ATOM 454 N ASN A 59 34.558 0.772 38.027 1.00 0.00 N
|
| 456 |
+
ATOM 455 CA ASN A 59 35.541 -0.218 38.457 1.00 0.00 C
|
| 457 |
+
ATOM 456 C ASN A 59 36.774 -0.210 37.558 1.00 0.00 C
|
| 458 |
+
ATOM 457 CB ASN A 59 34.917 -1.614 38.490 1.00 0.00 C
|
| 459 |
+
ATOM 458 O ASN A 59 37.251 -1.267 37.143 1.00 0.00 O
|
| 460 |
+
ATOM 459 CG ASN A 59 35.743 -2.604 39.289 1.00 0.00 C
|
| 461 |
+
ATOM 460 ND2 ASN A 59 35.619 -3.883 38.957 1.00 0.00 N
|
| 462 |
+
ATOM 461 OD1 ASN A 59 36.485 -2.221 40.197 1.00 0.00 O
|
| 463 |
+
ATOM 462 N VAL A 60 37.284 0.986 37.262 1.00 0.00 N
|
| 464 |
+
ATOM 463 CA VAL A 60 38.439 1.063 36.373 1.00 0.00 C
|
| 465 |
+
ATOM 464 C VAL A 60 39.357 2.200 36.816 1.00 0.00 C
|
| 466 |
+
ATOM 465 CB VAL A 60 38.011 1.265 34.903 1.00 0.00 C
|
| 467 |
+
ATOM 466 O VAL A 60 38.916 3.139 37.484 1.00 0.00 O
|
| 468 |
+
ATOM 467 CG1 VAL A 60 37.231 0.053 34.396 1.00 0.00 C
|
| 469 |
+
ATOM 468 CG2 VAL A 60 37.178 2.538 34.761 1.00 0.00 C
|
| 470 |
+
ATOM 469 N ILE A 61 40.553 2.069 36.555 1.00 0.00 N
|
| 471 |
+
ATOM 470 CA ILE A 61 41.523 3.158 36.526 1.00 0.00 C
|
| 472 |
+
ATOM 471 C ILE A 61 41.937 3.441 35.085 1.00 0.00 C
|
| 473 |
+
ATOM 472 CB ILE A 61 42.764 2.831 37.387 1.00 0.00 C
|
| 474 |
+
ATOM 473 O ILE A 61 42.323 2.529 34.352 1.00 0.00 O
|
| 475 |
+
ATOM 474 CG1 ILE A 61 42.345 2.487 38.820 1.00 0.00 C
|
| 476 |
+
ATOM 475 CG2 ILE A 61 43.755 4.000 37.371 1.00 0.00 C
|
| 477 |
+
ATOM 476 CD1 ILE A 61 43.486 1.984 39.694 1.00 0.00 C
|
| 478 |
+
ATOM 477 N VAL A 62 41.866 4.691 34.681 1.00 0.00 N
|
| 479 |
+
ATOM 478 CA VAL A 62 42.133 5.102 33.306 1.00 0.00 C
|
| 480 |
+
ATOM 479 C VAL A 62 43.404 5.947 33.258 1.00 0.00 C
|
| 481 |
+
ATOM 480 CB VAL A 62 40.946 5.890 32.709 1.00 0.00 C
|
| 482 |
+
ATOM 481 O VAL A 62 43.563 6.885 34.043 1.00 0.00 O
|
| 483 |
+
ATOM 482 CG1 VAL A 62 41.262 6.347 31.286 1.00 0.00 C
|
| 484 |
+
ATOM 483 CG2 VAL A 62 39.676 5.039 32.731 1.00 0.00 C
|
| 485 |
+
ATOM 484 N PHE A 63 44.291 5.612 32.351 1.00 0.00 N
|
| 486 |
+
ATOM 485 CA PHE A 63 45.494 6.383 32.056 1.00 0.00 C
|
| 487 |
+
ATOM 486 C PHE A 63 45.403 7.021 30.675 1.00 0.00 C
|
| 488 |
+
ATOM 487 CB PHE A 63 46.738 5.494 32.143 1.00 0.00 C
|
| 489 |
+
ATOM 488 O PHE A 63 44.899 6.405 29.733 1.00 0.00 O
|
| 490 |
+
ATOM 489 CG PHE A 63 46.859 4.745 33.442 1.00 0.00 C
|
| 491 |
+
ATOM 490 CD1 PHE A 63 47.407 5.356 34.564 1.00 0.00 C
|
| 492 |
+
ATOM 491 CD2 PHE A 63 46.425 3.429 33.543 1.00 0.00 C
|
| 493 |
+
ATOM 492 CE1 PHE A 63 47.521 4.666 35.768 1.00 0.00 C
|
| 494 |
+
ATOM 493 CE2 PHE A 63 46.535 2.734 34.744 1.00 0.00 C
|
| 495 |
+
ATOM 494 CZ PHE A 63 47.084 3.353 35.855 1.00 0.00 C
|
| 496 |
+
ATOM 495 N ASN A 64 45.859 8.186 30.617 1.00 0.00 N
|
| 497 |
+
ATOM 496 CA ASN A 64 45.843 8.922 29.357 1.00 0.00 C
|
| 498 |
+
ATOM 497 C ASN A 64 46.822 10.092 29.378 1.00 0.00 C
|
| 499 |
+
ATOM 498 CB ASN A 64 44.430 9.417 29.043 1.00 0.00 C
|
| 500 |
+
ATOM 499 O ASN A 64 47.503 10.319 30.380 1.00 0.00 O
|
| 501 |
+
ATOM 500 CG ASN A 64 44.157 9.499 27.554 1.00 0.00 C
|
| 502 |
+
ATOM 501 ND2 ASN A 64 42.891 9.361 27.175 1.00 0.00 N
|
| 503 |
+
ATOM 502 OD1 ASN A 64 45.074 9.686 26.752 1.00 0.00 O
|
| 504 |
+
ATOM 503 N SER A 65 46.960 10.714 28.225 1.00 0.00 N
|
| 505 |
+
ATOM 504 CA SER A 65 47.701 11.960 28.056 1.00 0.00 C
|
| 506 |
+
ATOM 505 C SER A 65 46.970 12.913 27.117 1.00 0.00 C
|
| 507 |
+
ATOM 506 CB SER A 65 49.105 11.680 27.521 1.00 0.00 C
|
| 508 |
+
ATOM 507 O SER A 65 46.155 12.484 26.298 1.00 0.00 O
|
| 509 |
+
ATOM 508 OG SER A 65 49.802 10.789 28.375 1.00 0.00 O
|
| 510 |
+
ATOM 509 N ARG A 66 47.318 14.168 27.173 1.00 0.00 N
|
| 511 |
+
ATOM 510 CA ARG A 66 46.630 15.189 26.390 1.00 0.00 C
|
| 512 |
+
ATOM 511 C ARG A 66 47.480 16.449 26.267 1.00 0.00 C
|
| 513 |
+
ATOM 512 CB ARG A 66 45.277 15.529 27.018 1.00 0.00 C
|
| 514 |
+
ATOM 513 O ARG A 66 48.013 16.944 27.263 1.00 0.00 O
|
| 515 |
+
ATOM 514 CG ARG A 66 44.483 16.570 26.245 1.00 0.00 C
|
| 516 |
+
ATOM 515 CD ARG A 66 43.158 16.888 26.925 1.00 0.00 C
|
| 517 |
+
ATOM 516 NE ARG A 66 43.341 17.755 28.085 1.00 0.00 N
|
| 518 |
+
ATOM 517 NH1 ARG A 66 41.089 17.933 28.567 1.00 0.00 N
|
| 519 |
+
ATOM 518 NH2 ARG A 66 42.633 19.011 29.873 1.00 0.00 N
|
| 520 |
+
ATOM 519 CZ ARG A 66 42.354 18.231 28.838 1.00 0.00 C
|
| 521 |
+
ATOM 520 N LEU A 67 47.592 16.940 25.023 1.00 0.00 N
|
| 522 |
+
ATOM 521 CA LEU A 67 48.179 18.266 24.859 1.00 0.00 C
|
| 523 |
+
ATOM 522 C LEU A 67 47.236 19.346 25.381 1.00 0.00 C
|
| 524 |
+
ATOM 523 CB LEU A 67 48.508 18.528 23.387 1.00 0.00 C
|
| 525 |
+
ATOM 524 O LEU A 67 46.016 19.169 25.371 1.00 0.00 O
|
| 526 |
+
ATOM 525 CG LEU A 67 49.575 17.630 22.760 1.00 0.00 C
|
| 527 |
+
ATOM 526 CD1 LEU A 67 49.646 17.860 21.255 1.00 0.00 C
|
| 528 |
+
ATOM 527 CD2 LEU A 67 50.933 17.880 23.409 1.00 0.00 C
|
| 529 |
+
ATOM 528 N LYS A 68 47.864 20.411 25.733 1.00 0.00 N
|
| 530 |
+
ATOM 529 CA LYS A 68 47.040 21.541 26.153 1.00 0.00 C
|
| 531 |
+
ATOM 530 C LYS A 68 45.998 21.886 25.092 1.00 0.00 C
|
| 532 |
+
ATOM 531 CB LYS A 68 47.913 22.761 26.447 1.00 0.00 C
|
| 533 |
+
ATOM 532 O LYS A 68 46.331 22.042 23.915 1.00 0.00 O
|
| 534 |
+
ATOM 533 CG LYS A 68 47.150 23.941 27.033 1.00 0.00 C
|
| 535 |
+
ATOM 534 CD LYS A 68 48.072 25.122 27.306 1.00 0.00 C
|
| 536 |
+
ATOM 535 CE LYS A 68 47.318 26.287 27.932 1.00 0.00 C
|
| 537 |
+
ATOM 536 NZ LYS A 68 48.229 27.424 28.262 1.00 0.00 N
|
| 538 |
+
ATOM 537 N ASN A 69 44.786 21.933 25.427 1.00 0.00 N
|
| 539 |
+
ATOM 538 CA ASN A 69 43.681 22.296 24.547 1.00 0.00 C
|
| 540 |
+
ATOM 539 C ASN A 69 43.489 21.267 23.436 1.00 0.00 C
|
| 541 |
+
ATOM 540 CB ASN A 69 43.906 23.687 23.950 1.00 0.00 C
|
| 542 |
+
ATOM 541 O ASN A 69 42.780 21.526 22.461 1.00 0.00 O
|
| 543 |
+
ATOM 542 CG ASN A 69 44.003 24.768 25.008 1.00 0.00 C
|
| 544 |
+
ATOM 543 ND2 ASN A 69 44.921 25.707 24.813 1.00 0.00 N
|
| 545 |
+
ATOM 544 OD1 ASN A 69 43.261 24.757 25.993 1.00 0.00 O
|
| 546 |
+
ATOM 545 N GLY A 70 44.285 20.174 23.423 1.00 0.00 N
|
| 547 |
+
ATOM 546 CA GLY A 70 44.127 19.105 22.450 1.00 0.00 C
|
| 548 |
+
ATOM 547 C GLY A 70 43.122 18.053 22.877 1.00 0.00 C
|
| 549 |
+
ATOM 548 O GLY A 70 42.469 18.194 23.913 1.00 0.00 O
|
| 550 |
+
ATOM 549 N ALA A 71 43.005 17.114 22.034 1.00 0.00 N
|
| 551 |
+
ATOM 550 CA ALA A 71 42.124 15.993 22.350 1.00 0.00 C
|
| 552 |
+
ATOM 551 C ALA A 71 42.848 14.946 23.192 1.00 0.00 C
|
| 553 |
+
ATOM 552 CB ALA A 71 41.586 15.360 21.067 1.00 0.00 C
|
| 554 |
+
ATOM 553 O ALA A 71 44.075 14.839 23.141 1.00 0.00 O
|
| 555 |
+
ATOM 554 N TRP A 72 42.081 14.234 23.954 1.00 0.00 N
|
| 556 |
+
ATOM 555 CA TRP A 72 42.636 13.076 24.646 1.00 0.00 C
|
| 557 |
+
ATOM 556 C TRP A 72 43.081 12.009 23.653 1.00 0.00 C
|
| 558 |
+
ATOM 557 CB TRP A 72 41.611 12.488 25.620 1.00 0.00 C
|
| 559 |
+
ATOM 558 O TRP A 72 42.497 11.873 22.575 1.00 0.00 O
|
| 560 |
+
ATOM 559 CG TRP A 72 41.334 13.357 26.811 1.00 0.00 C
|
| 561 |
+
ATOM 560 CD1 TRP A 72 40.242 14.154 27.012 1.00 0.00 C
|
| 562 |
+
ATOM 561 CD2 TRP A 72 42.168 13.518 27.962 1.00 0.00 C
|
| 563 |
+
ATOM 562 CE2 TRP A 72 41.517 14.429 28.824 1.00 0.00 C
|
| 564 |
+
ATOM 563 CE3 TRP A 72 43.402 12.979 28.350 1.00 0.00 C
|
| 565 |
+
ATOM 564 NE1 TRP A 72 40.347 14.802 28.222 1.00 0.00 N
|
| 566 |
+
ATOM 565 CH2 TRP A 72 43.270 14.271 30.407 1.00 0.00 C
|
| 567 |
+
ATOM 566 CZ2 TRP A 72 42.062 14.813 30.052 1.00 0.00 C
|
| 568 |
+
ATOM 567 CZ3 TRP A 72 43.941 13.363 29.572 1.00 0.00 C
|
| 569 |
+
ATOM 568 N GLY A 73 44.165 11.291 23.982 1.00 0.00 N
|
| 570 |
+
ATOM 569 CA GLY A 73 44.568 10.102 23.248 1.00 0.00 C
|
| 571 |
+
ATOM 570 C GLY A 73 43.746 8.876 23.601 1.00 0.00 C
|
| 572 |
+
ATOM 571 O GLY A 73 42.708 8.986 24.257 1.00 0.00 O
|
| 573 |
+
ATOM 572 N PRO A 74 44.166 7.751 23.120 1.00 0.00 N
|
| 574 |
+
ATOM 573 CA PRO A 74 43.468 6.525 23.514 1.00 0.00 C
|
| 575 |
+
ATOM 574 C PRO A 74 43.657 6.187 24.991 1.00 0.00 C
|
| 576 |
+
ATOM 575 CB PRO A 74 44.103 5.455 22.623 1.00 0.00 C
|
| 577 |
+
ATOM 576 O PRO A 74 44.770 6.287 25.514 1.00 0.00 O
|
| 578 |
+
ATOM 577 CG PRO A 74 45.456 5.992 22.287 1.00 0.00 C
|
| 579 |
+
ATOM 578 CD PRO A 74 45.378 7.492 22.249 1.00 0.00 C
|
| 580 |
+
ATOM 579 N GLU A 75 42.598 5.747 25.643 1.00 0.00 N
|
| 581 |
+
ATOM 580 CA GLU A 75 42.636 5.406 27.062 1.00 0.00 C
|
| 582 |
+
ATOM 581 C GLU A 75 43.308 4.054 27.287 1.00 0.00 C
|
| 583 |
+
ATOM 582 CB GLU A 75 41.222 5.393 27.650 1.00 0.00 C
|
| 584 |
+
ATOM 583 O GLU A 75 43.149 3.134 26.482 1.00 0.00 O
|
| 585 |
+
ATOM 584 CG GLU A 75 40.556 6.762 27.675 1.00 0.00 C
|
| 586 |
+
ATOM 585 CD GLU A 75 39.186 6.749 28.335 1.00 0.00 C
|
| 587 |
+
ATOM 586 OE1 GLU A 75 38.588 5.658 28.472 1.00 0.00 O
|
| 588 |
+
ATOM 587 OE2 GLU A 75 38.706 7.840 28.716 1.00 0.00 O
|
| 589 |
+
ATOM 588 N GLU A 76 44.092 3.930 28.271 1.00 0.00 N
|
| 590 |
+
ATOM 589 CA GLU A 76 44.507 2.650 28.837 1.00 0.00 C
|
| 591 |
+
ATOM 590 C GLU A 76 43.801 2.377 30.162 1.00 0.00 C
|
| 592 |
+
ATOM 591 CB GLU A 76 46.025 2.616 29.033 1.00 0.00 C
|
| 593 |
+
ATOM 592 O GLU A 76 43.873 3.189 31.088 1.00 0.00 O
|
| 594 |
+
ATOM 593 CG GLU A 76 46.816 2.714 27.736 1.00 0.00 C
|
| 595 |
+
ATOM 594 CD GLU A 76 48.320 2.638 27.943 1.00 0.00 C
|
| 596 |
+
ATOM 595 OE1 GLU A 76 48.764 2.085 28.976 1.00 0.00 O
|
| 597 |
+
ATOM 596 OE2 GLU A 76 49.061 3.136 27.067 1.00 0.00 O
|
| 598 |
+
ATOM 597 N ARG A 77 43.187 1.208 30.226 1.00 0.00 N
|
| 599 |
+
ATOM 598 CA ARG A 77 42.315 0.923 31.360 1.00 0.00 C
|
| 600 |
+
ATOM 599 C ARG A 77 42.760 -0.339 32.091 1.00 0.00 C
|
| 601 |
+
ATOM 600 CB ARG A 77 40.863 0.777 30.899 1.00 0.00 C
|
| 602 |
+
ATOM 601 O ARG A 77 43.130 -1.331 31.458 1.00 0.00 O
|
| 603 |
+
ATOM 602 CG ARG A 77 40.304 2.017 30.220 1.00 0.00 C
|
| 604 |
+
ATOM 603 CD ARG A 77 38.886 1.793 29.714 1.00 0.00 C
|
| 605 |
+
ATOM 604 NE ARG A 77 38.341 2.994 29.089 1.00 0.00 N
|
| 606 |
+
ATOM 605 NH1 ARG A 77 36.636 3.268 30.624 1.00 0.00 N
|
| 607 |
+
ATOM 606 NH2 ARG A 77 36.871 4.749 28.890 1.00 0.00 N
|
| 608 |
+
ATOM 607 CZ ARG A 77 37.284 3.668 29.536 1.00 0.00 C
|
| 609 |
+
ATOM 608 N ILE A 78 42.684 -0.286 33.388 1.00 0.00 N
|
| 610 |
+
ATOM 609 CA ILE A 78 42.889 -1.477 34.206 1.00 0.00 C
|
| 611 |
+
ATOM 610 C ILE A 78 41.787 -1.577 35.258 1.00 0.00 C
|
| 612 |
+
ATOM 611 CB ILE A 78 44.278 -1.464 34.883 1.00 0.00 C
|
| 613 |
+
ATOM 612 O ILE A 78 41.151 -0.577 35.597 1.00 0.00 O
|
| 614 |
+
ATOM 613 CG1 ILE A 78 44.378 -0.301 35.876 1.00 0.00 C
|
| 615 |
+
ATOM 614 CG2 ILE A 78 45.390 -1.387 33.834 1.00 0.00 C
|
| 616 |
+
ATOM 615 CD1 ILE A 78 45.564 -0.397 36.825 1.00 0.00 C
|
| 617 |
+
ATOM 616 N PRO A 79 41.581 -2.704 35.744 1.00 0.00 N
|
| 618 |
+
ATOM 617 CA PRO A 79 40.577 -2.821 36.803 1.00 0.00 C
|
| 619 |
+
ATOM 618 C PRO A 79 40.971 -2.075 38.076 1.00 0.00 C
|
| 620 |
+
ATOM 619 CB PRO A 79 40.504 -4.330 37.055 1.00 0.00 C
|
| 621 |
+
ATOM 620 O PRO A 79 42.145 -2.070 38.455 1.00 0.00 O
|
| 622 |
+
ATOM 621 CG PRO A 79 41.055 -4.951 35.812 1.00 0.00 C
|
| 623 |
+
ATOM 622 CD PRO A 79 42.102 -4.035 35.245 1.00 0.00 C
|
| 624 |
+
ATOM 623 N TYR A 80 40.043 -1.392 38.609 1.00 0.00 N
|
| 625 |
+
ATOM 624 CA TYR A 80 40.183 -0.663 39.864 1.00 0.00 C
|
| 626 |
+
ATOM 625 C TYR A 80 40.325 -1.622 41.039 1.00 0.00 C
|
| 627 |
+
ATOM 626 CB TYR A 80 38.981 0.260 40.087 1.00 0.00 C
|
| 628 |
+
ATOM 627 O TYR A 80 41.061 -1.345 41.991 1.00 0.00 O
|
| 629 |
+
ATOM 628 CG TYR A 80 38.860 0.767 41.503 1.00 0.00 C
|
| 630 |
+
ATOM 629 CD1 TYR A 80 39.769 1.690 42.015 1.00 0.00 C
|
| 631 |
+
ATOM 630 CD2 TYR A 80 37.835 0.324 42.333 1.00 0.00 C
|
| 632 |
+
ATOM 631 CE1 TYR A 80 39.662 2.159 43.319 1.00 0.00 C
|
| 633 |
+
ATOM 632 CE2 TYR A 80 37.718 0.786 43.640 1.00 0.00 C
|
| 634 |
+
ATOM 633 OH TYR A 80 38.523 2.163 45.416 1.00 0.00 O
|
| 635 |
+
ATOM 634 CZ TYR A 80 38.634 1.702 44.123 1.00 0.00 C
|
| 636 |
+
ATOM 635 N ALA A 81 39.548 -2.711 41.077 1.00 0.00 N
|
| 637 |
+
ATOM 636 CA ALA A 81 39.392 -3.609 42.218 1.00 0.00 C
|
| 638 |
+
ATOM 637 C ALA A 81 40.749 -4.039 42.766 1.00 0.00 C
|
| 639 |
+
ATOM 638 CB ALA A 81 38.570 -4.833 41.823 1.00 0.00 C
|
| 640 |
+
ATOM 639 O ALA A 81 41.682 -4.298 42.001 1.00 0.00 O
|
| 641 |
+
ATOM 640 N GLU A 82 40.921 -3.890 44.102 1.00 0.00 N
|
| 642 |
+
ATOM 641 CA GLU A 82 42.022 -4.408 44.908 1.00 0.00 C
|
| 643 |
+
ATOM 642 C GLU A 82 43.303 -3.612 44.669 1.00 0.00 C
|
| 644 |
+
ATOM 643 CB GLU A 82 42.261 -5.890 44.606 1.00 0.00 C
|
| 645 |
+
ATOM 644 O GLU A 82 44.406 -4.136 44.836 1.00 0.00 O
|
| 646 |
+
ATOM 645 CG GLU A 82 41.093 -6.790 44.985 1.00 0.00 C
|
| 647 |
+
ATOM 646 CD GLU A 82 41.366 -8.265 44.731 1.00 0.00 C
|
| 648 |
+
ATOM 647 OE1 GLU A 82 42.486 -8.607 44.290 1.00 0.00 O
|
| 649 |
+
ATOM 648 OE2 GLU A 82 40.452 -9.083 44.976 1.00 0.00 O
|
| 650 |
+
ATOM 649 N LYS A 83 43.282 -2.375 44.215 1.00 0.00 N
|
| 651 |
+
ATOM 650 CA LYS A 83 44.543 -1.668 44.008 1.00 0.00 C
|
| 652 |
+
ATOM 651 C LYS A 83 44.933 -0.865 45.246 1.00 0.00 C
|
| 653 |
+
ATOM 652 CB LYS A 83 44.449 -0.744 42.793 1.00 0.00 C
|
| 654 |
+
ATOM 653 O LYS A 83 46.109 -0.552 45.445 1.00 0.00 O
|
| 655 |
+
ATOM 654 CG LYS A 83 44.254 -1.474 41.473 1.00 0.00 C
|
| 656 |
+
ATOM 655 CD LYS A 83 45.469 -2.325 41.122 1.00 0.00 C
|
| 657 |
+
ATOM 656 CE LYS A 83 45.278 -3.053 39.798 1.00 0.00 C
|
| 658 |
+
ATOM 657 NZ LYS A 83 45.111 -4.524 39.994 1.00 0.00 N
|
| 659 |
+
ATOM 658 N PHE A 84 43.878 -0.604 46.156 1.00 0.00 N
|
| 660 |
+
ATOM 659 CA PHE A 84 44.188 0.256 47.292 1.00 0.00 C
|
| 661 |
+
ATOM 660 C PHE A 84 43.837 -0.433 48.604 1.00 0.00 C
|
| 662 |
+
ATOM 661 CB PHE A 84 43.437 1.586 47.181 1.00 0.00 C
|
| 663 |
+
ATOM 662 O PHE A 84 42.945 -1.283 48.646 1.00 0.00 O
|
| 664 |
+
ATOM 663 CG PHE A 84 43.787 2.380 45.949 1.00 0.00 C
|
| 665 |
+
ATOM 664 CD1 PHE A 84 44.999 3.054 45.862 1.00 0.00 C
|
| 666 |
+
ATOM 665 CD2 PHE A 84 42.903 2.450 44.881 1.00 0.00 C
|
| 667 |
+
ATOM 666 CE1 PHE A 84 45.325 3.789 44.724 1.00 0.00 C
|
| 668 |
+
ATOM 667 CE2 PHE A 84 43.222 3.182 43.741 1.00 0.00 C
|
| 669 |
+
ATOM 668 CZ PHE A 84 44.433 3.852 43.664 1.00 0.00 C
|
| 670 |
+
ATOM 669 N ARG A 85 44.635 -0.009 49.659 1.00 0.00 N
|
| 671 |
+
ATOM 670 CA ARG A 85 44.480 -0.516 51.019 1.00 0.00 C
|
| 672 |
+
ATOM 671 C ARG A 85 44.129 0.610 51.985 1.00 0.00 C
|
| 673 |
+
ATOM 672 CB ARG A 85 45.756 -1.222 51.479 1.00 0.00 C
|
| 674 |
+
ATOM 673 O ARG A 85 44.986 1.423 52.339 1.00 0.00 O
|
| 675 |
+
ATOM 674 CG ARG A 85 45.563 -2.113 52.695 1.00 0.00 C
|
| 676 |
+
ATOM 675 CD ARG A 85 46.835 -2.873 53.046 1.00 0.00 C
|
| 677 |
+
ATOM 676 NE ARG A 85 46.648 -3.727 54.215 1.00 0.00 N
|
| 678 |
+
ATOM 677 NH1 ARG A 85 48.808 -4.546 54.219 1.00 0.00 N
|
| 679 |
+
ATOM 678 NH2 ARG A 85 47.311 -5.241 55.810 1.00 0.00 N
|
| 680 |
+
ATOM 679 CZ ARG A 85 47.590 -4.503 54.745 1.00 0.00 C
|
| 681 |
+
ATOM 680 N PRO A 86 42.939 0.594 52.377 1.00 0.00 N
|
| 682 |
+
ATOM 681 CA PRO A 86 42.735 1.497 53.512 1.00 0.00 C
|
| 683 |
+
ATOM 682 C PRO A 86 43.661 1.187 54.686 1.00 0.00 C
|
| 684 |
+
ATOM 683 CB PRO A 86 41.272 1.261 53.893 1.00 0.00 C
|
| 685 |
+
ATOM 684 O PRO A 86 44.149 0.062 54.810 1.00 0.00 O
|
| 686 |
+
ATOM 685 CG PRO A 86 40.683 0.542 52.723 1.00 0.00 C
|
| 687 |
+
ATOM 686 CD PRO A 86 41.789 -0.160 51.988 1.00 0.00 C
|
| 688 |
+
ATOM 687 N PRO A 87 43.825 2.019 55.494 1.00 0.00 N
|
| 689 |
+
ATOM 688 CA PRO A 87 43.252 3.367 55.512 1.00 0.00 C
|
| 690 |
+
ATOM 689 C PRO A 87 44.089 4.376 54.728 1.00 0.00 C
|
| 691 |
+
ATOM 690 CB PRO A 87 43.229 3.720 57.002 1.00 0.00 C
|
| 692 |
+
ATOM 691 O PRO A 87 43.643 5.501 54.490 1.00 0.00 O
|
| 693 |
+
ATOM 692 CG PRO A 87 44.376 2.965 57.592 1.00 0.00 C
|
| 694 |
+
ATOM 693 CD PRO A 87 44.503 1.653 56.873 1.00 0.00 C
|
| 695 |
+
ATOM 694 N ASN A 88 45.384 3.971 54.352 1.00 0.00 N
|
| 696 |
+
ATOM 695 CA ASN A 88 46.328 4.932 53.792 1.00 0.00 C
|
| 697 |
+
ATOM 696 C ASN A 88 46.708 4.574 52.358 1.00 0.00 C
|
| 698 |
+
ATOM 697 CB ASN A 88 47.581 5.027 54.666 1.00 0.00 C
|
| 699 |
+
ATOM 698 O ASN A 88 47.809 4.080 52.108 1.00 0.00 O
|
| 700 |
+
ATOM 699 CG ASN A 88 47.268 5.423 56.095 1.00 0.00 C
|
| 701 |
+
ATOM 700 ND2 ASN A 88 47.054 6.714 56.319 1.00 0.00 N
|
| 702 |
+
ATOM 701 OD1 ASN A 88 47.219 4.576 56.991 1.00 0.00 O
|
| 703 |
+
ATOM 702 N PRO A 89 45.843 4.875 51.439 1.00 0.00 N
|
| 704 |
+
ATOM 703 CA PRO A 89 46.156 4.532 50.050 1.00 0.00 C
|
| 705 |
+
ATOM 704 C PRO A 89 47.326 5.337 49.491 1.00 0.00 C
|
| 706 |
+
ATOM 705 CB PRO A 89 44.860 4.863 49.305 1.00 0.00 C
|
| 707 |
+
ATOM 706 O PRO A 89 47.577 6.458 49.938 1.00 0.00 O
|
| 708 |
+
ATOM 707 CG PRO A 89 44.274 6.017 50.054 1.00 0.00 C
|
| 709 |
+
ATOM 708 CD PRO A 89 44.561 5.833 51.516 1.00 0.00 C
|
| 710 |
+
ATOM 709 N SER A 90 48.052 4.758 48.565 1.00 0.00 N
|
| 711 |
+
ATOM 710 CA SER A 90 49.211 5.420 47.976 1.00 0.00 C
|
| 712 |
+
ATOM 711 C SER A 90 49.366 5.060 46.504 1.00 0.00 C
|
| 713 |
+
ATOM 712 CB SER A 90 50.485 5.048 48.737 1.00 0.00 C
|
| 714 |
+
ATOM 713 O SER A 90 48.892 4.010 46.063 1.00 0.00 O
|
| 715 |
+
ATOM 714 OG SER A 90 50.835 3.696 48.500 1.00 0.00 O
|
| 716 |
+
ATOM 715 N ILE A 91 49.933 5.941 45.805 1.00 0.00 N
|
| 717 |
+
ATOM 716 CA ILE A 91 50.359 5.786 44.418 1.00 0.00 C
|
| 718 |
+
ATOM 717 C ILE A 91 51.807 6.249 44.269 1.00 0.00 C
|
| 719 |
+
ATOM 718 CB ILE A 91 49.443 6.574 43.455 1.00 0.00 C
|
| 720 |
+
ATOM 719 O ILE A 91 52.151 7.369 44.656 1.00 0.00 O
|
| 721 |
+
ATOM 720 CG1 ILE A 91 47.978 6.170 43.662 1.00 0.00 C
|
| 722 |
+
ATOM 721 CG2 ILE A 91 49.872 6.352 42.001 1.00 0.00 C
|
| 723 |
+
ATOM 722 CD1 ILE A 91 46.984 7.047 42.914 1.00 0.00 C
|
| 724 |
+
ATOM 723 N THR A 92 52.632 5.369 43.745 1.00 0.00 N
|
| 725 |
+
ATOM 724 CA THR A 92 54.005 5.744 43.424 1.00 0.00 C
|
| 726 |
+
ATOM 725 C THR A 92 54.218 5.770 41.913 1.00 0.00 C
|
| 727 |
+
ATOM 726 CB THR A 92 55.013 4.776 44.071 1.00 0.00 C
|
| 728 |
+
ATOM 727 O THR A 92 53.830 4.835 41.209 1.00 0.00 O
|
| 729 |
+
ATOM 728 CG2 THR A 92 56.448 5.184 43.753 1.00 0.00 C
|
| 730 |
+
ATOM 729 OG1 THR A 92 54.830 4.784 45.492 1.00 0.00 O
|
| 731 |
+
ATOM 730 N VAL A 93 54.772 6.823 41.449 1.00 0.00 N
|
| 732 |
+
ATOM 731 CA VAL A 93 55.078 6.979 40.030 1.00 0.00 C
|
| 733 |
+
ATOM 732 C VAL A 93 56.580 7.182 39.846 1.00 0.00 C
|
| 734 |
+
ATOM 733 CB VAL A 93 54.299 8.160 39.407 1.00 0.00 C
|
| 735 |
+
ATOM 734 O VAL A 93 57.190 8.008 40.529 1.00 0.00 O
|
| 736 |
+
ATOM 735 CG1 VAL A 93 54.602 8.278 37.915 1.00 0.00 C
|
| 737 |
+
ATOM 736 CG2 VAL A 93 52.799 7.991 39.640 1.00 0.00 C
|
| 738 |
+
ATOM 737 N ILE A 94 57.144 6.451 38.948 1.00 0.00 N
|
| 739 |
+
ATOM 738 CA ILE A 94 58.548 6.584 38.581 1.00 0.00 C
|
| 740 |
+
ATOM 739 C ILE A 94 58.663 6.953 37.103 1.00 0.00 C
|
| 741 |
+
ATOM 740 CB ILE A 94 59.333 5.285 38.871 1.00 0.00 C
|
| 742 |
+
ATOM 741 O ILE A 94 58.038 6.322 36.249 1.00 0.00 O
|
| 743 |
+
ATOM 742 CG1 ILE A 94 59.127 4.850 40.326 1.00 0.00 C
|
| 744 |
+
ATOM 743 CG2 ILE A 94 60.821 5.473 38.561 1.00 0.00 C
|
| 745 |
+
ATOM 744 CD1 ILE A 94 59.676 3.465 40.642 1.00 0.00 C
|
| 746 |
+
ATOM 745 N ASP A 95 59.429 7.958 36.844 1.00 0.00 N
|
| 747 |
+
ATOM 746 CA ASP A 95 59.701 8.348 35.464 1.00 0.00 C
|
| 748 |
+
ATOM 747 C ASP A 95 60.959 7.664 34.937 1.00 0.00 C
|
| 749 |
+
ATOM 748 CB ASP A 95 59.843 9.867 35.354 1.00 0.00 C
|
| 750 |
+
ATOM 749 O ASP A 95 62.071 7.985 35.360 1.00 0.00 O
|
| 751 |
+
ATOM 750 CG ASP A 95 59.910 10.354 33.916 1.00 0.00 C
|
| 752 |
+
ATOM 751 OD1 ASP A 95 60.128 9.529 33.003 1.00 0.00 O
|
| 753 |
+
ATOM 752 OD2 ASP A 95 59.748 11.573 33.696 1.00 0.00 O
|
| 754 |
+
ATOM 753 N HIS A 96 60.778 6.799 33.916 1.00 0.00 N
|
| 755 |
+
ATOM 754 CA HIS A 96 61.912 6.061 33.368 1.00 0.00 C
|
| 756 |
+
ATOM 755 C HIS A 96 62.414 6.701 32.078 1.00 0.00 C
|
| 757 |
+
ATOM 756 CB HIS A 96 61.530 4.602 33.116 1.00 0.00 C
|
| 758 |
+
ATOM 757 O HIS A 96 63.360 6.206 31.462 1.00 0.00 O
|
| 759 |
+
ATOM 758 CG HIS A 96 61.324 3.810 34.368 1.00 0.00 C
|
| 760 |
+
ATOM 759 CD2 HIS A 96 60.191 3.444 35.012 1.00 0.00 C
|
| 761 |
+
ATOM 760 ND1 HIS A 96 62.370 3.301 35.107 1.00 0.00 N
|
| 762 |
+
ATOM 761 CE1 HIS A 96 61.886 2.653 36.154 1.00 0.00 C
|
| 763 |
+
ATOM 762 NE2 HIS A 96 60.567 2.725 36.119 1.00 0.00 N
|
| 764 |
+
ATOM 763 N GLY A 97 61.854 7.770 31.720 1.00 0.00 N
|
| 765 |
+
ATOM 764 CA GLY A 97 62.235 8.444 30.491 1.00 0.00 C
|
| 766 |
+
ATOM 765 C GLY A 97 61.292 8.158 29.337 1.00 0.00 C
|
| 767 |
+
ATOM 766 O GLY A 97 60.604 9.059 28.853 1.00 0.00 O
|
| 768 |
+
ATOM 767 N ASP A 98 61.216 6.945 29.010 1.00 0.00 N
|
| 769 |
+
ATOM 768 CA ASP A 98 60.329 6.595 27.905 1.00 0.00 C
|
| 770 |
+
ATOM 769 C ASP A 98 58.969 6.128 28.418 1.00 0.00 C
|
| 771 |
+
ATOM 770 CB ASP A 98 60.962 5.509 27.032 1.00 0.00 C
|
| 772 |
+
ATOM 771 O ASP A 98 58.022 5.987 27.642 1.00 0.00 O
|
| 773 |
+
ATOM 772 CG ASP A 98 61.245 4.226 27.793 1.00 0.00 C
|
| 774 |
+
ATOM 773 OD1 ASP A 98 61.165 4.227 29.041 1.00 0.00 O
|
| 775 |
+
ATOM 774 OD2 ASP A 98 61.552 3.205 27.140 1.00 0.00 O
|
| 776 |
+
ATOM 775 N ARG A 99 58.897 5.834 29.742 1.00 0.00 N
|
| 777 |
+
ATOM 776 CA ARG A 99 57.650 5.364 30.336 1.00 0.00 C
|
| 778 |
+
ATOM 777 C ARG A 99 57.532 5.814 31.788 1.00 0.00 C
|
| 779 |
+
ATOM 778 CB ARG A 99 57.554 3.840 30.250 1.00 0.00 C
|
| 780 |
+
ATOM 779 O ARG A 99 58.537 6.125 32.432 1.00 0.00 O
|
| 781 |
+
ATOM 780 CG ARG A 99 58.644 3.109 31.019 1.00 0.00 C
|
| 782 |
+
ATOM 781 CD ARG A 99 58.736 1.645 30.614 1.00 0.00 C
|
| 783 |
+
ATOM 782 NE ARG A 99 60.077 1.109 30.831 1.00 0.00 N
|
| 784 |
+
ATOM 783 NH1 ARG A 99 59.662 -0.911 29.788 1.00 0.00 N
|
| 785 |
+
ATOM 784 NH2 ARG A 99 61.728 -0.481 30.682 1.00 0.00 N
|
| 786 |
+
ATOM 785 CZ ARG A 99 60.486 -0.093 30.433 1.00 0.00 C
|
| 787 |
+
ATOM 786 N PHE A 100 56.315 5.866 32.261 1.00 0.00 N
|
| 788 |
+
ATOM 787 CA PHE A 100 56.013 5.980 33.683 1.00 0.00 C
|
| 789 |
+
ATOM 788 C PHE A 100 55.701 4.614 34.281 1.00 0.00 C
|
| 790 |
+
ATOM 789 CB PHE A 100 54.835 6.933 33.909 1.00 0.00 C
|
| 791 |
+
ATOM 790 O PHE A 100 54.928 3.841 33.710 1.00 0.00 O
|
| 792 |
+
ATOM 791 CG PHE A 100 55.106 8.347 33.471 1.00 0.00 C
|
| 793 |
+
ATOM 792 CD1 PHE A 100 56.021 9.138 34.155 1.00 0.00 C
|
| 794 |
+
ATOM 793 CD2 PHE A 100 54.445 8.886 32.375 1.00 0.00 C
|
| 795 |
+
ATOM 794 CE1 PHE A 100 56.274 10.447 33.753 1.00 0.00 C
|
| 796 |
+
ATOM 795 CE2 PHE A 100 54.693 10.194 31.967 1.00 0.00 C
|
| 797 |
+
ATOM 796 CZ PHE A 100 55.607 10.973 32.658 1.00 0.00 C
|
| 798 |
+
ATOM 797 N GLN A 101 56.329 4.294 35.357 1.00 0.00 N
|
| 799 |
+
ATOM 798 CA GLN A 101 55.948 3.153 36.182 1.00 0.00 C
|
| 800 |
+
ATOM 799 C GLN A 101 55.027 3.581 37.321 1.00 0.00 C
|
| 801 |
+
ATOM 800 CB GLN A 101 57.189 2.457 36.743 1.00 0.00 C
|
| 802 |
+
ATOM 801 O GLN A 101 55.350 4.500 38.075 1.00 0.00 O
|
| 803 |
+
ATOM 802 CG GLN A 101 56.874 1.271 37.644 1.00 0.00 C
|
| 804 |
+
ATOM 803 CD GLN A 101 58.122 0.581 38.163 1.00 0.00 C
|
| 805 |
+
ATOM 804 NE2 GLN A 101 57.942 -0.346 39.097 1.00 0.00 N
|
| 806 |
+
ATOM 805 OE1 GLN A 101 59.238 0.878 37.726 1.00 0.00 O
|
| 807 |
+
ATOM 806 N ILE A 102 53.842 2.974 37.368 1.00 0.00 N
|
| 808 |
+
ATOM 807 CA ILE A 102 52.855 3.300 38.392 1.00 0.00 C
|
| 809 |
+
ATOM 808 C ILE A 102 52.654 2.100 39.315 1.00 0.00 C
|
| 810 |
+
ATOM 809 CB ILE A 102 51.509 3.723 37.764 1.00 0.00 C
|
| 811 |
+
ATOM 810 O ILE A 102 52.389 0.988 38.850 1.00 0.00 O
|
| 812 |
+
ATOM 811 CG1 ILE A 102 51.722 4.868 36.766 1.00 0.00 C
|
| 813 |
+
ATOM 812 CG2 ILE A 102 50.508 4.126 38.851 1.00 0.00 C
|
| 814 |
+
ATOM 813 CD1 ILE A 102 51.830 4.413 35.316 1.00 0.00 C
|
| 815 |
+
ATOM 814 N ARG A 103 52.790 2.340 40.569 1.00 0.00 N
|
| 816 |
+
ATOM 815 CA ARG A 103 52.567 1.316 41.584 1.00 0.00 C
|
| 817 |
+
ATOM 816 C ARG A 103 51.485 1.747 42.568 1.00 0.00 C
|
| 818 |
+
ATOM 817 CB ARG A 103 53.865 1.010 42.334 1.00 0.00 C
|
| 819 |
+
ATOM 818 O ARG A 103 51.555 2.838 43.139 1.00 0.00 O
|
| 820 |
+
ATOM 819 CG ARG A 103 54.973 0.460 41.449 1.00 0.00 C
|
| 821 |
+
ATOM 820 CD ARG A 103 56.250 0.204 42.237 1.00 0.00 C
|
| 822 |
+
ATOM 821 NE ARG A 103 56.094 -0.913 43.165 1.00 0.00 N
|
| 823 |
+
ATOM 822 NH1 ARG A 103 58.322 -1.524 43.126 1.00 0.00 N
|
| 824 |
+
ATOM 823 NH2 ARG A 103 56.831 -2.694 44.414 1.00 0.00 N
|
| 825 |
+
ATOM 824 CZ ARG A 103 57.083 -1.708 43.566 1.00 0.00 C
|
| 826 |
+
ATOM 825 N PHE A 104 50.518 0.877 42.700 1.00 0.00 N
|
| 827 |
+
ATOM 826 CA PHE A 104 49.496 1.061 43.723 1.00 0.00 C
|
| 828 |
+
ATOM 827 C PHE A 104 49.799 0.211 44.952 1.00 0.00 C
|
| 829 |
+
ATOM 828 CB PHE A 104 48.111 0.709 43.170 1.00 0.00 C
|
| 830 |
+
ATOM 829 O PHE A 104 50.873 -0.386 45.050 1.00 0.00 O
|
| 831 |
+
ATOM 830 CG PHE A 104 47.710 1.524 41.971 1.00 0.00 C
|
| 832 |
+
ATOM 831 CD1 PHE A 104 47.266 2.832 42.120 1.00 0.00 C
|
| 833 |
+
ATOM 832 CD2 PHE A 104 47.781 0.982 40.694 1.00 0.00 C
|
| 834 |
+
ATOM 833 CE1 PHE A 104 46.894 3.589 41.011 1.00 0.00 C
|
| 835 |
+
ATOM 834 CE2 PHE A 104 47.411 1.733 39.582 1.00 0.00 C
|
| 836 |
+
ATOM 835 CZ PHE A 104 46.968 3.036 39.742 1.00 0.00 C
|
| 837 |
+
ATOM 836 N ASP A 105 48.933 0.216 45.851 1.00 0.00 N
|
| 838 |
+
ATOM 837 CA ASP A 105 49.166 -0.543 47.075 1.00 0.00 C
|
| 839 |
+
ATOM 838 C ASP A 105 49.309 -2.034 46.778 1.00 0.00 C
|
| 840 |
+
ATOM 839 CB ASP A 105 48.031 -0.313 48.075 1.00 0.00 C
|
| 841 |
+
ATOM 840 O ASP A 105 50.127 -2.721 47.395 1.00 0.00 O
|
| 842 |
+
ATOM 841 CG ASP A 105 48.003 1.102 48.625 1.00 0.00 C
|
| 843 |
+
ATOM 842 OD1 ASP A 105 49.054 1.777 48.626 1.00 0.00 O
|
| 844 |
+
ATOM 843 OD2 ASP A 105 46.919 1.546 49.063 1.00 0.00 O
|
| 845 |
+
ATOM 844 N TYR A 106 48.464 -2.562 45.821 1.00 0.00 N
|
| 846 |
+
ATOM 845 CA TYR A 106 48.475 -3.964 45.418 1.00 0.00 C
|
| 847 |
+
ATOM 846 C TYR A 106 48.711 -4.097 43.919 1.00 0.00 C
|
| 848 |
+
ATOM 847 CB TYR A 106 47.158 -4.644 45.801 1.00 0.00 C
|
| 849 |
+
ATOM 848 O TYR A 106 48.442 -3.166 43.155 1.00 0.00 O
|
| 850 |
+
ATOM 849 CG TYR A 106 47.015 -4.898 47.283 1.00 0.00 C
|
| 851 |
+
ATOM 850 CD1 TYR A 106 47.821 -5.831 47.931 1.00 0.00 C
|
| 852 |
+
ATOM 851 CD2 TYR A 106 46.073 -4.205 48.037 1.00 0.00 C
|
| 853 |
+
ATOM 852 CE1 TYR A 106 47.691 -6.069 49.295 1.00 0.00 C
|
| 854 |
+
ATOM 853 CE2 TYR A 106 45.934 -4.437 49.402 1.00 0.00 C
|
| 855 |
+
ATOM 854 OH TYR A 106 46.615 -5.600 51.372 1.00 0.00 O
|
| 856 |
+
ATOM 855 CZ TYR A 106 46.748 -5.367 50.022 1.00 0.00 C
|
| 857 |
+
ATOM 856 N GLY A 107 49.154 -5.279 43.755 1.00 0.00 N
|
| 858 |
+
ATOM 857 CA GLY A 107 49.267 -5.644 42.352 1.00 0.00 C
|
| 859 |
+
ATOM 858 C GLY A 107 50.631 -5.336 41.763 1.00 0.00 C
|
| 860 |
+
ATOM 859 O GLY A 107 51.547 -4.932 42.483 1.00 0.00 O
|
| 861 |
+
ATOM 860 N THR A 108 50.693 -5.576 40.519 1.00 0.00 N
|
| 862 |
+
ATOM 861 CA THR A 108 51.933 -5.384 39.774 1.00 0.00 C
|
| 863 |
+
ATOM 862 C THR A 108 52.040 -3.950 39.263 1.00 0.00 C
|
| 864 |
+
ATOM 863 CB THR A 108 52.030 -6.363 38.590 1.00 0.00 C
|
| 865 |
+
ATOM 864 O THR A 108 51.035 -3.246 39.158 1.00 0.00 O
|
| 866 |
+
ATOM 865 CG2 THR A 108 52.031 -7.810 39.071 1.00 0.00 C
|
| 867 |
+
ATOM 866 OG1 THR A 108 50.910 -6.162 37.718 1.00 0.00 O
|
| 868 |
+
ATOM 867 N SER A 109 53.209 -3.569 39.043 1.00 0.00 N
|
| 869 |
+
ATOM 868 CA SER A 109 53.442 -2.255 38.452 1.00 0.00 C
|
| 870 |
+
ATOM 869 C SER A 109 52.747 -2.125 37.101 1.00 0.00 C
|
| 871 |
+
ATOM 870 CB SER A 109 54.940 -1.998 38.291 1.00 0.00 C
|
| 872 |
+
ATOM 871 O SER A 109 52.606 -3.110 36.373 1.00 0.00 O
|
| 873 |
+
ATOM 872 OG SER A 109 55.580 -1.940 39.554 1.00 0.00 O
|
| 874 |
+
ATOM 873 N ILE A 110 52.285 -1.010 36.853 1.00 0.00 N
|
| 875 |
+
ATOM 874 CA ILE A 110 51.730 -0.624 35.560 1.00 0.00 C
|
| 876 |
+
ATOM 875 C ILE A 110 52.723 0.270 34.819 1.00 0.00 C
|
| 877 |
+
ATOM 876 CB ILE A 110 50.373 0.098 35.720 1.00 0.00 C
|
| 878 |
+
ATOM 877 O ILE A 110 53.322 1.168 35.414 1.00 0.00 O
|
| 879 |
+
ATOM 878 CG1 ILE A 110 49.416 -0.747 36.568 1.00 0.00 C
|
| 880 |
+
ATOM 879 CG2 ILE A 110 49.764 0.409 34.350 1.00 0.00 C
|
| 881 |
+
ATOM 880 CD1 ILE A 110 49.103 -2.112 35.973 1.00 0.00 C
|
| 882 |
+
ATOM 881 N TYR A 111 52.921 0.020 33.590 1.00 0.00 N
|
| 883 |
+
ATOM 882 CA TYR A 111 53.782 0.872 32.778 1.00 0.00 C
|
| 884 |
+
ATOM 883 C TYR A 111 52.972 1.623 31.728 1.00 0.00 C
|
| 885 |
+
ATOM 884 CB TYR A 111 54.874 0.040 32.098 1.00 0.00 C
|
| 886 |
+
ATOM 885 O TYR A 111 52.191 1.021 30.989 1.00 0.00 O
|
| 887 |
+
ATOM 886 CG TYR A 111 55.862 -0.570 33.062 1.00 0.00 C
|
| 888 |
+
ATOM 887 CD1 TYR A 111 56.987 0.139 33.479 1.00 0.00 C
|
| 889 |
+
ATOM 888 CD2 TYR A 111 55.674 -1.856 33.557 1.00 0.00 C
|
| 890 |
+
ATOM 889 CE1 TYR A 111 57.901 -0.420 34.365 1.00 0.00 C
|
| 891 |
+
ATOM 890 CE2 TYR A 111 56.582 -2.425 34.445 1.00 0.00 C
|
| 892 |
+
ATOM 891 OH TYR A 111 58.592 -2.258 35.721 1.00 0.00 O
|
| 893 |
+
ATOM 892 CZ TYR A 111 57.691 -1.699 34.843 1.00 0.00 C
|
| 894 |
+
ATOM 893 N TYR A 112 53.094 2.878 31.715 1.00 0.00 N
|
| 895 |
+
ATOM 894 CA TYR A 112 52.461 3.764 30.745 1.00 0.00 C
|
| 896 |
+
ATOM 895 C TYR A 112 53.503 4.434 29.856 1.00 0.00 C
|
| 897 |
+
ATOM 896 CB TYR A 112 51.618 4.827 31.456 1.00 0.00 C
|
| 898 |
+
ATOM 897 O TYR A 112 54.327 5.216 30.338 1.00 0.00 O
|
| 899 |
+
ATOM 898 CG TYR A 112 50.915 5.773 30.515 1.00 0.00 C
|
| 900 |
+
ATOM 899 CD1 TYR A 112 49.758 5.387 29.842 1.00 0.00 C
|
| 901 |
+
ATOM 900 CD2 TYR A 112 51.405 7.056 30.295 1.00 0.00 C
|
| 902 |
+
ATOM 901 CE1 TYR A 112 49.107 6.255 28.972 1.00 0.00 C
|
| 903 |
+
ATOM 902 CE2 TYR A 112 50.762 7.933 29.427 1.00 0.00 C
|
| 904 |
+
ATOM 903 OH TYR A 112 48.976 8.389 27.911 1.00 0.00 O
|
| 905 |
+
ATOM 904 CZ TYR A 112 49.615 7.524 28.771 1.00 0.00 C
|
| 906 |
+
ATOM 905 N ASN A 113 53.468 4.141 28.566 1.00 0.00 N
|
| 907 |
+
ATOM 906 CA ASN A 113 54.425 4.741 27.642 1.00 0.00 C
|
| 908 |
+
ATOM 907 C ASN A 113 54.222 6.249 27.523 1.00 0.00 C
|
| 909 |
+
ATOM 908 CB ASN A 113 54.327 4.082 26.265 1.00 0.00 C
|
| 910 |
+
ATOM 909 O ASN A 113 53.104 6.712 27.290 1.00 0.00 O
|
| 911 |
+
ATOM 910 CG ASN A 113 54.813 2.646 26.268 1.00 0.00 C
|
| 912 |
+
ATOM 911 ND2 ASN A 113 54.200 1.810 25.438 1.00 0.00 N
|
| 913 |
+
ATOM 912 OD1 ASN A 113 55.731 2.290 27.011 1.00 0.00 O
|
| 914 |
+
ATOM 913 N LYS A 114 55.276 6.956 27.733 1.00 0.00 N
|
| 915 |
+
ATOM 914 CA LYS A 114 55.203 8.409 27.612 1.00 0.00 C
|
| 916 |
+
ATOM 915 C LYS A 114 54.875 8.825 26.181 1.00 0.00 C
|
| 917 |
+
ATOM 916 CB LYS A 114 56.518 9.051 28.058 1.00 0.00 C
|
| 918 |
+
ATOM 917 O LYS A 114 55.652 8.564 25.260 1.00 0.00 O
|
| 919 |
+
ATOM 918 CG LYS A 114 56.713 9.080 29.566 1.00 0.00 C
|
| 920 |
+
ATOM 919 CD LYS A 114 58.010 9.780 29.949 1.00 0.00 C
|
| 921 |
+
ATOM 920 CE LYS A 114 57.804 11.276 30.143 1.00 0.00 C
|
| 922 |
+
ATOM 921 NZ LYS A 114 59.066 11.962 30.550 1.00 0.00 N
|
| 923 |
+
ATOM 922 N ARG A 115 53.730 9.521 25.981 1.00 0.00 N
|
| 924 |
+
ATOM 923 CA ARG A 115 53.294 9.976 24.665 1.00 0.00 C
|
| 925 |
+
ATOM 924 C ARG A 115 53.798 11.388 24.380 1.00 0.00 C
|
| 926 |
+
ATOM 925 CB ARG A 115 51.769 9.933 24.557 1.00 0.00 C
|
| 927 |
+
ATOM 926 O ARG A 115 54.028 11.748 23.223 1.00 0.00 O
|
| 928 |
+
ATOM 927 CG ARG A 115 51.181 8.540 24.710 1.00 0.00 C
|
| 929 |
+
ATOM 928 CD ARG A 115 49.659 8.558 24.635 1.00 0.00 C
|
| 930 |
+
ATOM 929 NE ARG A 115 49.082 7.302 25.104 1.00 0.00 N
|
| 931 |
+
ATOM 930 NH1 ARG A 115 46.937 8.133 25.329 1.00 0.00 N
|
| 932 |
+
ATOM 931 NH2 ARG A 115 47.382 5.943 25.837 1.00 0.00 N
|
| 933 |
+
ATOM 932 CZ ARG A 115 47.802 7.129 25.422 1.00 0.00 C
|
| 934 |
+
ATOM 933 N ILE A 116 53.844 12.106 25.402 1.00 0.00 N
|
| 935 |
+
ATOM 934 CA ILE A 116 54.401 13.453 25.340 1.00 0.00 C
|
| 936 |
+
ATOM 935 C ILE A 116 55.752 13.485 26.053 1.00 0.00 C
|
| 937 |
+
ATOM 936 CB ILE A 116 53.441 14.491 25.963 1.00 0.00 C
|
| 938 |
+
ATOM 937 O ILE A 116 55.818 13.339 27.276 1.00 0.00 O
|
| 939 |
+
ATOM 938 CG1 ILE A 116 52.070 14.426 25.281 1.00 0.00 C
|
| 940 |
+
ATOM 939 CG2 ILE A 116 54.034 15.900 25.867 1.00 0.00 C
|
| 941 |
+
ATOM 940 CD1 ILE A 116 50.976 15.186 26.018 1.00 0.00 C
|
| 942 |
+
ATOM 941 N LYS A 117 56.788 13.735 25.305 1.00 0.00 N
|
| 943 |
+
ATOM 942 CA LYS A 117 58.158 13.587 25.788 1.00 0.00 C
|
| 944 |
+
ATOM 943 C LYS A 117 58.645 14.867 26.462 1.00 0.00 C
|
| 945 |
+
ATOM 944 CB LYS A 117 59.096 13.212 24.638 1.00 0.00 C
|
| 946 |
+
ATOM 945 O LYS A 117 59.595 15.499 25.996 1.00 0.00 O
|
| 947 |
+
ATOM 946 CG LYS A 117 58.687 11.950 23.894 1.00 0.00 C
|
| 948 |
+
ATOM 947 CD LYS A 117 58.827 10.713 24.772 1.00 0.00 C
|
| 949 |
+
ATOM 948 CE LYS A 117 58.464 9.444 24.014 1.00 0.00 C
|
| 950 |
+
ATOM 949 NZ LYS A 117 58.487 8.243 24.900 1.00 0.00 N
|
| 951 |
+
ATOM 950 N GLU A 118 57.983 15.220 27.498 1.00 0.00 N
|
| 952 |
+
ATOM 951 CA GLU A 118 58.324 16.359 28.345 1.00 0.00 C
|
| 953 |
+
ATOM 952 C GLU A 118 58.444 15.942 29.808 1.00 0.00 C
|
| 954 |
+
ATOM 953 CB GLU A 118 57.282 17.471 28.198 1.00 0.00 C
|
| 955 |
+
ATOM 954 O GLU A 118 58.061 14.829 30.175 1.00 0.00 O
|
| 956 |
+
ATOM 955 CG GLU A 118 57.191 18.047 26.793 1.00 0.00 C
|
| 957 |
+
ATOM 956 CD GLU A 118 56.089 19.083 26.639 1.00 0.00 C
|
| 958 |
+
ATOM 957 OE1 GLU A 118 55.344 19.326 27.615 1.00 0.00 O
|
| 959 |
+
ATOM 958 OE2 GLU A 118 55.971 19.658 25.534 1.00 0.00 O
|
| 960 |
+
ATOM 959 N ASN A 119 58.993 16.850 30.583 1.00 0.00 N
|
| 961 |
+
ATOM 960 CA ASN A 119 59.061 16.636 32.025 1.00 0.00 C
|
| 962 |
+
ATOM 961 C ASN A 119 57.879 17.282 32.742 1.00 0.00 C
|
| 963 |
+
ATOM 962 CB ASN A 119 60.380 17.172 32.586 1.00 0.00 C
|
| 964 |
+
ATOM 963 O ASN A 119 57.390 18.332 32.321 1.00 0.00 O
|
| 965 |
+
ATOM 964 CG ASN A 119 61.592 16.501 31.971 1.00 0.00 C
|
| 966 |
+
ATOM 965 ND2 ASN A 119 62.688 17.241 31.862 1.00 0.00 N
|
| 967 |
+
ATOM 966 OD1 ASN A 119 61.542 15.327 31.594 1.00 0.00 O
|
| 968 |
+
ATOM 967 N ALA A 120 57.470 16.630 33.736 1.00 0.00 N
|
| 969 |
+
ATOM 968 CA ALA A 120 56.381 17.200 34.525 1.00 0.00 C
|
| 970 |
+
ATOM 969 C ALA A 120 56.890 18.307 35.444 1.00 0.00 C
|
| 971 |
+
ATOM 970 CB ALA A 120 55.688 16.111 35.341 1.00 0.00 C
|
| 972 |
+
ATOM 971 O ALA A 120 57.914 18.145 36.112 1.00 0.00 O
|
| 973 |
+
ATOM 972 N ALA A 121 56.196 19.412 35.450 1.00 0.00 N
|
| 974 |
+
ATOM 973 CA ALA A 121 56.544 20.568 36.274 1.00 0.00 C
|
| 975 |
+
ATOM 974 C ALA A 121 55.540 20.753 37.408 1.00 0.00 C
|
| 976 |
+
ATOM 975 CB ALA A 121 56.614 21.830 35.418 1.00 0.00 C
|
| 977 |
+
ATOM 976 O ALA A 121 55.753 21.573 38.305 1.00 0.00 O
|
| 978 |
+
ATOM 977 N ALA A 122 54.434 20.034 37.372 1.00 0.00 N
|
| 979 |
+
ATOM 978 CA ALA A 122 53.393 20.141 38.391 1.00 0.00 C
|
| 980 |
+
ATOM 979 C ALA A 122 52.612 18.836 38.519 1.00 0.00 C
|
| 981 |
+
ATOM 980 CB ALA A 122 52.447 21.295 38.065 1.00 0.00 C
|
| 982 |
+
ATOM 981 O ALA A 122 52.634 18.002 37.611 1.00 0.00 O
|
| 983 |
+
ATOM 982 N ILE A 123 51.979 18.625 39.629 1.00 0.00 N
|
| 984 |
+
ATOM 983 CA ILE A 123 51.046 17.534 39.884 1.00 0.00 C
|
| 985 |
+
ATOM 984 C ILE A 123 49.721 18.097 40.394 1.00 0.00 C
|
| 986 |
+
ATOM 985 CB ILE A 123 51.623 16.522 40.898 1.00 0.00 C
|
| 987 |
+
ATOM 986 O ILE A 123 49.701 18.918 41.313 1.00 0.00 O
|
| 988 |
+
ATOM 987 CG1 ILE A 123 52.962 15.968 40.397 1.00 0.00 C
|
| 989 |
+
ATOM 988 CG2 ILE A 123 50.626 15.388 41.158 1.00 0.00 C
|
| 990 |
+
ATOM 989 CD1 ILE A 123 53.715 15.138 41.428 1.00 0.00 C
|
| 991 |
+
ATOM 990 N ALA A 124 48.673 17.706 39.771 1.00 0.00 N
|
| 992 |
+
ATOM 991 CA ALA A 124 47.336 18.185 40.115 1.00 0.00 C
|
| 993 |
+
ATOM 992 C ALA A 124 46.492 17.067 40.722 1.00 0.00 C
|
| 994 |
+
ATOM 993 CB ALA A 124 46.644 18.761 38.883 1.00 0.00 C
|
| 995 |
+
ATOM 994 O ALA A 124 46.692 15.891 40.408 1.00 0.00 O
|
| 996 |
+
ATOM 995 N TYR A 125 45.591 17.390 41.596 1.00 0.00 N
|
| 997 |
+
ATOM 996 CA TYR A 125 44.658 16.532 42.317 1.00 0.00 C
|
| 998 |
+
ATOM 997 C TYR A 125 43.227 17.035 42.168 1.00 0.00 C
|
| 999 |
+
ATOM 998 CB TYR A 125 45.033 16.457 43.800 1.00 0.00 C
|
| 1000 |
+
ATOM 999 O TYR A 125 42.876 18.091 42.698 1.00 0.00 O
|
| 1001 |
+
ATOM 1000 CG TYR A 125 44.044 15.682 44.638 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 CD1 TYR A 125 43.222 14.717 44.064 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 CD2 TYR A 125 43.932 15.916 46.004 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 CE1 TYR A 125 42.307 14.002 44.831 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 CE2 TYR A 125 43.021 15.208 46.782 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 OH TYR A 125 41.313 13.549 46.952 1.00 0.00 O
|
| 1007 |
+
ATOM 1006 CZ TYR A 125 42.216 14.254 46.187 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 N ASN A 126 42.422 16.304 41.440 1.00 0.00 N
|
| 1009 |
+
ATOM 1008 CA ASN A 126 41.034 16.684 41.205 1.00 0.00 C
|
| 1010 |
+
ATOM 1009 C ASN A 126 40.069 15.579 41.626 1.00 0.00 C
|
| 1011 |
+
ATOM 1010 CB ASN A 126 40.817 17.046 39.733 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 O ASN A 126 40.301 14.404 41.335 1.00 0.00 O
|
| 1013 |
+
ATOM 1012 CG ASN A 126 41.668 18.219 39.289 1.00 0.00 C
|
| 1014 |
+
ATOM 1013 ND2 ASN A 126 42.650 17.951 38.435 1.00 0.00 N
|
| 1015 |
+
ATOM 1014 OD1 ASN A 126 41.447 19.358 39.711 1.00 0.00 O
|
| 1016 |
+
ATOM 1015 N ALA A 127 39.034 16.022 42.273 1.00 0.00 N
|
| 1017 |
+
ATOM 1016 CA ALA A 127 37.990 15.080 42.665 1.00 0.00 C
|
| 1018 |
+
ATOM 1017 C ALA A 127 36.700 15.810 43.027 1.00 0.00 C
|
| 1019 |
+
ATOM 1018 CB ALA A 127 38.459 14.223 43.838 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 O ALA A 127 36.734 16.961 43.468 1.00 0.00 O
|
| 1021 |
+
ATOM 1020 N GLU A 128 35.507 15.322 42.709 1.00 0.00 N
|
| 1022 |
+
ATOM 1021 CA GLU A 128 34.257 15.826 43.270 1.00 0.00 C
|
| 1023 |
+
ATOM 1022 C GLU A 128 34.015 15.269 44.670 1.00 0.00 C
|
| 1024 |
+
ATOM 1023 CB GLU A 128 33.079 15.478 42.355 1.00 0.00 C
|
| 1025 |
+
ATOM 1024 O GLU A 128 33.722 16.022 45.601 1.00 0.00 O
|
| 1026 |
+
ATOM 1025 CG GLU A 128 33.063 16.261 41.050 1.00 0.00 C
|
| 1027 |
+
ATOM 1026 CD GLU A 128 31.862 15.942 40.174 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 OE1 GLU A 128 30.999 15.138 40.595 1.00 0.00 O
|
| 1029 |
+
ATOM 1028 OE2 GLU A 128 31.784 16.499 39.056 1.00 0.00 O
|
| 1030 |
+
ATOM 1029 N ASN A 129 34.067 14.120 44.977 1.00 0.00 N
|
| 1031 |
+
ATOM 1030 CA ASN A 129 34.082 13.271 46.163 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 C ASN A 129 35.244 12.282 46.129 1.00 0.00 C
|
| 1033 |
+
ATOM 1032 CB ASN A 129 32.754 12.525 46.307 1.00 0.00 C
|
| 1034 |
+
ATOM 1033 O ASN A 129 35.163 11.246 45.467 1.00 0.00 O
|
| 1035 |
+
ATOM 1034 CG ASN A 129 32.614 11.835 47.649 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 ND2 ASN A 129 31.703 10.872 47.728 1.00 0.00 N
|
| 1037 |
+
ATOM 1036 OD1 ASN A 129 33.319 12.164 48.606 1.00 0.00 O
|
| 1038 |
+
ATOM 1037 N SER A 130 36.263 12.591 46.809 1.00 0.00 N
|
| 1039 |
+
ATOM 1038 CA SER A 130 37.558 11.957 46.584 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 C SER A 130 37.668 10.639 47.344 1.00 0.00 C
|
| 1041 |
+
ATOM 1040 CB SER A 130 38.694 12.892 47.000 1.00 0.00 C
|
| 1042 |
+
ATOM 1041 O SER A 130 37.191 10.528 48.475 1.00 0.00 O
|
| 1043 |
+
ATOM 1042 OG SER A 130 39.953 12.271 46.803 1.00 0.00 O
|
| 1044 |
+
ATOM 1043 N LEU A 131 38.334 9.706 46.811 1.00 0.00 N
|
| 1045 |
+
ATOM 1044 CA LEU A 131 38.749 8.468 47.463 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 C LEU A 131 39.857 8.732 48.477 1.00 0.00 C
|
| 1047 |
+
ATOM 1046 CB LEU A 131 39.225 7.449 46.424 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 O LEU A 131 39.933 8.059 49.508 1.00 0.00 O
|
| 1049 |
+
ATOM 1048 CG LEU A 131 38.148 6.851 45.517 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 CD1 LEU A 131 38.789 6.138 44.332 1.00 0.00 C
|
| 1051 |
+
ATOM 1050 CD2 LEU A 131 37.257 5.897 46.304 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 N PHE A 132 40.614 9.631 48.225 1.00 0.00 N
|
| 1053 |
+
ATOM 1052 CA PHE A 132 41.738 10.041 49.057 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 C PHE A 132 41.371 11.251 49.907 1.00 0.00 C
|
| 1055 |
+
ATOM 1054 CB PHE A 132 42.961 10.361 48.190 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 O PHE A 132 40.666 12.151 49.445 1.00 0.00 O
|
| 1057 |
+
ATOM 1056 CG PHE A 132 43.516 9.169 47.460 1.00 0.00 C
|
| 1058 |
+
ATOM 1057 CD1 PHE A 132 44.776 8.671 47.770 1.00 0.00 C
|
| 1059 |
+
ATOM 1058 CD2 PHE A 132 42.778 8.544 46.463 1.00 0.00 C
|
| 1060 |
+
ATOM 1059 CE1 PHE A 132 45.292 7.567 47.095 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 CE2 PHE A 132 43.287 7.441 45.785 1.00 0.00 C
|
| 1062 |
+
ATOM 1061 CZ PHE A 132 44.545 6.954 46.102 1.00 0.00 C
|
| 1063 |
+
ATOM 1062 N SER A 133 41.737 11.231 51.112 1.00 0.00 N
|
| 1064 |
+
ATOM 1063 CA SER A 133 41.534 12.427 51.922 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 C SER A 133 42.374 13.592 51.407 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 CB SER A 133 41.876 12.149 53.385 1.00 0.00 C
|
| 1067 |
+
ATOM 1066 O SER A 133 43.393 13.385 50.744 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 OG SER A 133 43.265 11.906 53.540 1.00 0.00 O
|
| 1069 |
+
ATOM 1068 N SER A 134 41.970 14.774 51.647 1.00 0.00 N
|
| 1070 |
+
ATOM 1069 CA SER A 134 42.721 15.997 51.381 1.00 0.00 C
|
| 1071 |
+
ATOM 1070 C SER A 134 43.210 16.638 52.676 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 CB SER A 134 41.863 16.995 50.602 1.00 0.00 C
|
| 1073 |
+
ATOM 1072 O SER A 134 42.467 16.713 53.657 1.00 0.00 O
|
| 1074 |
+
ATOM 1073 OG SER A 134 42.569 18.205 50.387 1.00 0.00 O
|
| 1075 |
+
ATOM 1074 N PRO A 135 44.458 17.258 52.488 1.00 0.00 N
|
| 1076 |
+
ATOM 1075 CA PRO A 135 45.427 17.121 51.399 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 C PRO A 135 46.050 15.727 51.337 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 CB PRO A 135 46.484 18.177 51.733 1.00 0.00 C
|
| 1079 |
+
ATOM 1078 O PRO A 135 46.025 14.990 52.326 1.00 0.00 O
|
| 1080 |
+
ATOM 1079 CG PRO A 135 46.483 18.261 53.225 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 CD PRO A 135 45.077 18.053 53.713 1.00 0.00 C
|
| 1082 |
+
ATOM 1081 N VAL A 136 46.547 15.353 50.232 1.00 0.00 N
|
| 1083 |
+
ATOM 1082 CA VAL A 136 47.475 14.232 50.113 1.00 0.00 C
|
| 1084 |
+
ATOM 1083 C VAL A 136 48.911 14.735 50.239 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 CB VAL A 136 47.289 13.481 48.775 1.00 0.00 C
|
| 1086 |
+
ATOM 1085 O VAL A 136 49.181 15.920 50.032 1.00 0.00 O
|
| 1087 |
+
ATOM 1086 CG1 VAL A 136 45.863 12.948 48.649 1.00 0.00 C
|
| 1088 |
+
ATOM 1087 CG2 VAL A 136 47.628 14.395 47.599 1.00 0.00 C
|
| 1089 |
+
ATOM 1088 N THR A 137 49.743 13.920 50.705 1.00 0.00 N
|
| 1090 |
+
ATOM 1089 CA THR A 137 51.166 14.240 50.680 1.00 0.00 C
|
| 1091 |
+
ATOM 1090 C THR A 137 51.809 13.740 49.390 1.00 0.00 C
|
| 1092 |
+
ATOM 1091 CB THR A 137 51.897 13.632 51.891 1.00 0.00 C
|
| 1093 |
+
ATOM 1092 O THR A 137 51.521 12.631 48.935 1.00 0.00 O
|
| 1094 |
+
ATOM 1093 CG2 THR A 137 51.304 14.138 53.202 1.00 0.00 C
|
| 1095 |
+
ATOM 1094 OG1 THR A 137 51.780 12.205 51.846 1.00 0.00 O
|
| 1096 |
+
ATOM 1095 N VAL A 138 52.629 14.569 48.785 1.00 0.00 N
|
| 1097 |
+
ATOM 1096 CA VAL A 138 53.397 14.214 47.596 1.00 0.00 C
|
| 1098 |
+
ATOM 1097 C VAL A 138 54.890 14.347 47.887 1.00 0.00 C
|
| 1099 |
+
ATOM 1098 CB VAL A 138 53.010 15.095 46.387 1.00 0.00 C
|
| 1100 |
+
ATOM 1099 O VAL A 138 55.385 15.448 48.134 1.00 0.00 O
|
| 1101 |
+
ATOM 1100 CG1 VAL A 138 53.790 14.676 45.142 1.00 0.00 C
|
| 1102 |
+
ATOM 1101 CG2 VAL A 138 51.506 15.017 46.130 1.00 0.00 C
|
| 1103 |
+
ATOM 1102 N ASP A 139 55.498 13.213 47.990 1.00 0.00 N
|
| 1104 |
+
ATOM 1103 CA ASP A 139 56.947 13.171 48.160 1.00 0.00 C
|
| 1105 |
+
ATOM 1104 C ASP A 139 57.650 12.944 46.825 1.00 0.00 C
|
| 1106 |
+
ATOM 1105 CB ASP A 139 57.340 12.076 49.155 1.00 0.00 C
|
| 1107 |
+
ATOM 1106 O ASP A 139 57.455 11.910 46.182 1.00 0.00 O
|
| 1108 |
+
ATOM 1107 CG ASP A 139 58.811 12.114 49.528 1.00 0.00 C
|
| 1109 |
+
ATOM 1108 OD1 ASP A 139 59.552 12.973 49.001 1.00 0.00 O
|
| 1110 |
+
ATOM 1109 OD2 ASP A 139 59.234 11.277 50.354 1.00 0.00 O
|
| 1111 |
+
ATOM 1110 N VAL A 140 58.449 13.922 46.404 1.00 0.00 N
|
| 1112 |
+
ATOM 1111 CA VAL A 140 59.155 13.815 45.131 1.00 0.00 C
|
| 1113 |
+
ATOM 1112 C VAL A 140 60.661 13.764 45.378 1.00 0.00 C
|
| 1114 |
+
ATOM 1113 CB VAL A 140 58.808 14.989 44.188 1.00 0.00 C
|
| 1115 |
+
ATOM 1114 O VAL A 140 61.216 14.641 46.044 1.00 0.00 O
|
| 1116 |
+
ATOM 1115 CG1 VAL A 140 59.526 14.836 42.849 1.00 0.00 C
|
| 1117 |
+
ATOM 1116 CG2 VAL A 140 57.297 15.077 43.981 1.00 0.00 C
|
| 1118 |
+
ATOM 1117 N HIS A 141 61.245 12.721 44.888 1.00 0.00 N
|
| 1119 |
+
ATOM 1118 CA HIS A 141 62.680 12.549 45.078 1.00 0.00 C
|
| 1120 |
+
ATOM 1119 C HIS A 141 63.294 11.745 43.936 1.00 0.00 C
|
| 1121 |
+
ATOM 1120 CB HIS A 141 62.966 11.863 46.415 1.00 0.00 C
|
| 1122 |
+
ATOM 1121 O HIS A 141 62.576 11.244 43.067 1.00 0.00 O
|
| 1123 |
+
ATOM 1122 CG HIS A 141 62.301 10.531 46.559 1.00 0.00 C
|
| 1124 |
+
ATOM 1123 CD2 HIS A 141 62.770 9.277 46.357 1.00 0.00 C
|
| 1125 |
+
ATOM 1124 ND1 HIS A 141 60.989 10.393 46.957 1.00 0.00 N
|
| 1126 |
+
ATOM 1125 CE1 HIS A 141 60.679 9.107 46.992 1.00 0.00 C
|
| 1127 |
+
ATOM 1126 NE2 HIS A 141 61.743 8.409 46.633 1.00 0.00 N
|
| 1128 |
+
ATOM 1127 N GLY A 142 64.666 11.844 43.838 1.00 0.00 N
|
| 1129 |
+
ATOM 1128 CA GLY A 142 65.369 11.041 42.850 1.00 0.00 C
|
| 1130 |
+
ATOM 1129 C GLY A 142 65.354 9.558 43.166 1.00 0.00 C
|
| 1131 |
+
ATOM 1130 O GLY A 142 65.170 9.165 44.319 1.00 0.00 O
|
| 1132 |
+
ATOM 1131 N LEU A 143 65.349 8.845 42.029 1.00 0.00 N
|
| 1133 |
+
ATOM 1132 CA LEU A 143 65.475 7.405 42.220 1.00 0.00 C
|
| 1134 |
+
ATOM 1133 C LEU A 143 66.791 7.062 42.912 1.00 0.00 C
|
| 1135 |
+
ATOM 1134 CB LEU A 143 65.387 6.676 40.877 1.00 0.00 C
|
| 1136 |
+
ATOM 1135 O LEU A 143 67.842 7.600 42.558 1.00 0.00 O
|
| 1137 |
+
ATOM 1136 CG LEU A 143 64.798 5.265 40.909 1.00 0.00 C
|
| 1138 |
+
ATOM 1137 CD1 LEU A 143 63.350 5.283 40.428 1.00 0.00 C
|
| 1139 |
+
ATOM 1138 CD2 LEU A 143 65.637 4.315 40.060 1.00 0.00 C
|
| 1140 |
+
ATOM 1139 N LEU A 144 66.672 6.586 44.221 1.00 0.00 N
|
| 1141 |
+
ATOM 1140 CA LEU A 144 67.881 6.203 44.940 1.00 0.00 C
|
| 1142 |
+
ATOM 1141 C LEU A 144 68.567 5.023 44.260 1.00 0.00 C
|
| 1143 |
+
ATOM 1142 CB LEU A 144 67.552 5.849 46.393 1.00 0.00 C
|
| 1144 |
+
ATOM 1143 O LEU A 144 67.899 4.126 43.739 1.00 0.00 O
|
| 1145 |
+
ATOM 1144 CG LEU A 144 66.984 6.978 47.254 1.00 0.00 C
|
| 1146 |
+
ATOM 1145 CD1 LEU A 144 66.524 6.437 48.602 1.00 0.00 C
|
| 1147 |
+
ATOM 1146 CD2 LEU A 144 68.022 8.081 47.441 1.00 0.00 C
|
| 1148 |
+
ATOM 1147 N PRO A 145 69.871 5.236 43.949 1.00 0.00 N
|
| 1149 |
+
ATOM 1148 CA PRO A 145 70.594 4.085 43.402 1.00 0.00 C
|
| 1150 |
+
ATOM 1149 C PRO A 145 70.413 2.822 44.242 1.00 0.00 C
|
| 1151 |
+
ATOM 1150 CB PRO A 145 72.054 4.545 43.416 1.00 0.00 C
|
| 1152 |
+
ATOM 1151 O PRO A 145 70.111 2.907 45.434 1.00 0.00 O
|
| 1153 |
+
ATOM 1152 CG PRO A 145 72.043 5.826 44.187 1.00 0.00 C
|
| 1154 |
+
ATOM 1153 CD PRO A 145 70.615 6.215 44.445 1.00 0.00 C
|
| 1155 |
+
ATOM 1154 N PRO A 146 70.301 1.602 43.650 1.00 0.00 N
|
| 1156 |
+
ATOM 1155 CA PRO A 146 70.342 0.397 44.482 1.00 0.00 C
|
| 1157 |
+
ATOM 1156 C PRO A 146 71.464 0.432 45.516 1.00 0.00 C
|
| 1158 |
+
ATOM 1157 CB PRO A 146 70.570 -0.725 43.465 1.00 0.00 C
|
| 1159 |
+
ATOM 1158 O PRO A 146 72.526 1.005 45.261 1.00 0.00 O
|
| 1160 |
+
ATOM 1159 CG PRO A 146 70.732 -0.027 42.154 1.00 0.00 C
|
| 1161 |
+
ATOM 1160 CD PRO A 146 70.543 1.447 42.373 1.00 0.00 C
|
| 1162 |
+
ATOM 1161 N LEU A 147 71.149 0.147 46.841 1.00 0.00 N
|
| 1163 |
+
ATOM 1162 CA LEU A 147 72.204 -0.003 47.837 1.00 0.00 C
|
| 1164 |
+
ATOM 1163 C LEU A 147 73.307 -0.925 47.327 1.00 0.00 C
|
| 1165 |
+
ATOM 1164 CB LEU A 147 71.630 -0.552 49.146 1.00 0.00 C
|
| 1166 |
+
ATOM 1165 O LEU A 147 73.048 -1.827 46.528 1.00 0.00 O
|
| 1167 |
+
ATOM 1166 CG LEU A 147 70.720 0.390 49.935 1.00 0.00 C
|
| 1168 |
+
ATOM 1167 CD1 LEU A 147 69.952 -0.384 51.001 1.00 0.00 C
|
| 1169 |
+
ATOM 1168 CD2 LEU A 147 71.534 1.514 50.567 1.00 0.00 C
|
| 1170 |
+
ATOM 1169 N PRO A 148 74.648 -0.484 47.403 1.00 0.00 N
|
| 1171 |
+
ATOM 1170 CA PRO A 148 75.715 -1.434 47.086 1.00 0.00 C
|
| 1172 |
+
ATOM 1171 C PRO A 148 75.527 -2.784 47.775 1.00 0.00 C
|
| 1173 |
+
ATOM 1172 CB PRO A 148 76.976 -0.733 47.597 1.00 0.00 C
|
| 1174 |
+
ATOM 1173 O PRO A 148 74.870 -2.864 48.815 1.00 0.00 O
|
| 1175 |
+
ATOM 1174 CG PRO A 148 76.480 0.522 48.241 1.00 0.00 C
|
| 1176 |
+
ATOM 1175 CD PRO A 148 74.987 0.576 48.092 1.00 0.00 C
|
| 1177 |
+
ATOM 1176 N PRO A 149 75.607 -3.923 47.147 1.00 0.00 N
|
| 1178 |
+
ATOM 1177 CA PRO A 149 75.621 -5.203 47.861 1.00 0.00 C
|
| 1179 |
+
ATOM 1178 C PRO A 149 76.425 -5.145 49.158 1.00 0.00 C
|
| 1180 |
+
ATOM 1179 CB PRO A 149 76.270 -6.159 46.858 1.00 0.00 C
|
| 1181 |
+
ATOM 1180 O PRO A 149 77.408 -4.406 49.247 1.00 0.00 O
|
| 1182 |
+
ATOM 1181 CG PRO A 149 76.626 -5.301 45.687 1.00 0.00 C
|
| 1183 |
+
ATOM 1182 CD PRO A 149 76.186 -3.895 45.975 1.00 0.00 C
|
| 1184 |
+
ATOM 1183 N ALA A 150 75.728 -5.480 50.341 1.00 0.00 N
|
| 1185 |
+
ATOM 1184 CA ALA A 150 76.398 -5.538 51.637 1.00 0.00 C
|
| 1186 |
+
ATOM 1185 C ALA A 150 77.747 -6.243 51.526 1.00 0.00 C
|
| 1187 |
+
ATOM 1186 CB ALA A 150 75.516 -6.247 52.662 1.00 0.00 C
|
| 1188 |
+
ATOM 1187 O ALA A 150 77.952 -7.068 50.633 1.00 0.00 O
|
| 1189 |
+
ATOM 1188 OXT ALA A 150 78.079 -5.609 52.502 1.00 0.00 O
|
| 1190 |
+
TER 1189 ALA A 150
|
| 1191 |
+
END
|
1ule/1ule_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2c1n/2c1n_ligand.mol2
ADDED
|
@@ -0,0 +1,261 @@
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|
|
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|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2c1n_ligand
|
| 7 |
+
123 122 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 3.6460 -1.7980 9.0250 N.4 1 ALA 0.2377
|
| 14 |
+
2 CA 4.1940 -0.5140 9.5400 C.3 1 ALA 0.0621
|
| 15 |
+
3 C 5.3830 -0.0120 8.6850 C.2 1 ALA 0.2264
|
| 16 |
+
4 O 5.6150 -0.5180 7.5700 O.2 1 ALA -0.3907
|
| 17 |
+
5 CB 4.5960 -0.6570 11.0310 C.3 1 ALA -0.0040
|
| 18 |
+
6 N 6.1100 0.9800 9.2250 N.am 1 ARG -0.2610
|
| 19 |
+
7 CA 7.2180 1.6670 8.5300 C.3 1 ARG 0.1312
|
| 20 |
+
8 C 8.4670 0.8100 8.4290 C.2 1 ARG 0.2039
|
| 21 |
+
9 O 8.9590 0.2390 9.4170 O.2 1 ARG -0.3944
|
| 22 |
+
10 CB 7.5710 3.0150 9.1660 C.3 1 ARG -0.0092
|
| 23 |
+
11 CG 7.0870 3.1730 10.5690 C.3 1 ARG -0.0156
|
| 24 |
+
12 CD 8.1040 2.7870 11.6720 C.3 1 ARG 0.0627
|
| 25 |
+
13 NE 9.0540 1.7400 11.3430 N.pl3 1 ARG -0.2723
|
| 26 |
+
14 CZ 10.1450 1.4650 12.0520 C.cat 1 ARG 0.2882
|
| 27 |
+
15 NH1 10.4250 2.1600 13.1400 N.pl3 1 ARG -0.2849
|
| 28 |
+
16 NH2 10.9540 0.4910 11.6620 N.pl3 1 ARG -0.2849
|
| 29 |
+
17 N 8.9890 0.7570 7.2180 N.am 1 LYS -0.2637
|
| 30 |
+
18 CA 10.1060 -0.0820 6.9350 C.3 1 LYS 0.1310
|
| 31 |
+
19 C 11.4060 0.6270 7.2380 C.2 1 LYS 0.2040
|
| 32 |
+
20 O 11.6240 1.7800 6.8720 O.2 1 LYS -0.3944
|
| 33 |
+
21 CB 10.0230 -0.5780 5.4980 C.3 1 LYS -0.0122
|
| 34 |
+
22 CG 8.9360 -1.6520 5.3230 C.3 1 LYS -0.0440
|
| 35 |
+
23 CD 7.9990 -1.2740 4.1860 C.3 1 LYS -0.0124
|
| 36 |
+
24 CE 6.6760 -2.0280 4.2670 C.3 1 LYS -0.0354
|
| 37 |
+
25 NZ 6.8810 -3.5080 4.3350 N.4 1 LYS 0.2185
|
| 38 |
+
26 N 12.2430 -0.0750 7.9670 N.am 1 SEP -0.2613
|
| 39 |
+
27 CA 13.6310 0.2820 8.0540 C.3 1 SEP 0.1586
|
| 40 |
+
28 CB 14.0650 0.4970 9.5060 C.3 1 SEP 0.1184
|
| 41 |
+
29 OG 13.8720 -0.6570 10.2960 O.3 1 SEP -0.2714
|
| 42 |
+
30 C 14.4790 -0.8180 7.4250 C.2 1 SEP 0.2066
|
| 43 |
+
31 O 13.9870 -1.8810 7.0710 O.2 1 SEP -0.3943
|
| 44 |
+
32 P 14.5120 -0.4430 11.7460 P.3 1 SEP 0.2010
|
| 45 |
+
33 O1P 13.5380 0.4900 12.5770 O.co2 1 SEP -0.5537
|
| 46 |
+
34 O2P 16.0020 0.1070 11.6670 O.co2 1 SEP -0.5537
|
| 47 |
+
35 O3P 14.6320 -1.7800 12.6240 O.co2 1 SEP -0.5537
|
| 48 |
+
36 N 15.7560 -0.4920 7.2770 N.am 1 THR -0.2613
|
| 49 |
+
37 CA 16.8620 -1.4170 7.1040 C.3 1 THR 0.1565
|
| 50 |
+
38 C 16.9400 -2.4750 8.2360 C.2 1 THR 0.2063
|
| 51 |
+
39 O 17.5060 -3.5430 8.0630 O.2 1 THR -0.3943
|
| 52 |
+
40 CB 18.1270 -0.5370 7.0470 C.3 1 THR 0.0924
|
| 53 |
+
41 OG1 18.3530 -0.1260 5.6910 O.3 1 THR -0.3874
|
| 54 |
+
42 CG2 19.3490 -1.1530 7.6790 C.3 1 THR -0.0346
|
| 55 |
+
43 N 16.3600 -2.1820 9.3920 N.am 1 GLY -0.2663
|
| 56 |
+
44 CA 16.5500 -3.0530 10.5610 C.3 1 GLY 0.1201
|
| 57 |
+
45 C 15.4520 -4.0040 11.0040 C.2 1 GLY 0.2005
|
| 58 |
+
46 O 15.5450 -4.5890 12.0930 O.2 1 GLY -0.3947
|
| 59 |
+
47 N 14.4190 -4.1690 10.1840 N.am 1 GLY -0.2666
|
| 60 |
+
48 CA 13.3440 -5.1270 10.4850 C.3 1 GLY 0.1201
|
| 61 |
+
49 C 13.2620 -6.3070 9.5240 C.2 1 GLY 0.2002
|
| 62 |
+
50 O 13.9840 -6.3610 8.5070 O.2 1 GLY -0.3947
|
| 63 |
+
51 N 12.3720 -7.2520 9.8380 N.am 1 LYS -0.2697
|
| 64 |
+
52 CA 12.1080 -8.3940 8.9600 C.3 1 LYS 0.0944
|
| 65 |
+
53 C 13.3920 -9.2110 8.7910 C.2 1 LYS 0.0601
|
| 66 |
+
54 O 13.3790 -10.3270 8.2470 O.co2 1 LYS -0.5666
|
| 67 |
+
55 CB 11.5620 -7.9160 7.5930 C.3 1 LYS -0.0177
|
| 68 |
+
56 CG 11.0970 -9.0240 6.6420 C.3 1 LYS -0.0446
|
| 69 |
+
57 CD 11.0270 -8.5380 5.2020 C.3 1 LYS -0.0125
|
| 70 |
+
58 CE 11.1200 -9.6970 4.2200 C.3 1 LYS -0.0354
|
| 71 |
+
59 NZ 11.2130 -9.2230 2.8000 N.4 1 LYS 0.2185
|
| 72 |
+
60 H1 2.8762 -2.0917 9.6057 H 1 ALA 0.2015
|
| 73 |
+
61 H2 4.3672 -2.5020 9.0419 H 1 ALA 0.2015
|
| 74 |
+
62 H3 3.3233 -1.6701 8.0787 H 1 ALA 0.2015
|
| 75 |
+
63 H4 3.3964 0.2408 9.4763 H 1 ALA 0.1095
|
| 76 |
+
64 H5 4.9985 0.2996 11.3956 H 1 ALA 0.0310
|
| 77 |
+
65 H6 5.3629 -1.4393 11.1306 H 1 ALA 0.0310
|
| 78 |
+
66 H7 3.7118 -0.9326 11.6244 H 1 ALA 0.0310
|
| 79 |
+
67 H8 5.8874 1.2717 10.1553 H 1 ARG 0.1884
|
| 80 |
+
68 H9 6.8734 1.8678 7.5049 H 1 ARG 0.0800
|
| 81 |
+
69 H10 7.1241 3.8128 8.5547 H 1 ARG 0.0313
|
| 82 |
+
70 H11 8.6658 3.1214 9.1644 H 1 ARG 0.0313
|
| 83 |
+
71 H12 6.1957 2.5406 10.6934 H 1 ARG 0.0301
|
| 84 |
+
72 H13 6.8116 4.2278 10.7159 H 1 ARG 0.0301
|
| 85 |
+
73 H14 7.5326 2.4547 12.5512 H 1 ARG 0.0689
|
| 86 |
+
74 H15 8.6779 3.6900 11.9275 H 1 ARG 0.0689
|
| 87 |
+
75 H16 8.8708 1.1717 10.5038 H 1 ARG 0.2642
|
| 88 |
+
76 H17 11.2711 1.9434 13.6859 H 1 ARG 0.2615
|
| 89 |
+
77 H18 9.7972 2.9185 13.4424 H 1 ARG 0.2615
|
| 90 |
+
78 H19 10.7359 -0.0510 10.8137 H 1 ARG 0.2615
|
| 91 |
+
79 H20 11.8011 0.2758 12.2071 H 1 ARG 0.2615
|
| 92 |
+
80 H21 8.5946 1.3143 6.4873 H 1 LYS 0.1883
|
| 93 |
+
81 H22 10.0485 -0.9601 7.5950 H 1 LYS 0.0800
|
| 94 |
+
82 H23 10.9952 -1.0065 5.2131 H 1 LYS 0.0312
|
| 95 |
+
83 H24 9.7908 0.2731 4.8410 H 1 LYS 0.0312
|
| 96 |
+
84 H25 8.3586 -1.7393 6.2552 H 1 LYS 0.0269
|
| 97 |
+
85 H26 9.4125 -2.6169 5.0950 H 1 LYS 0.0269
|
| 98 |
+
86 H27 8.4863 -1.5122 3.2290 H 1 LYS 0.0317
|
| 99 |
+
87 H28 7.7967 -0.1939 4.2357 H 1 LYS 0.0317
|
| 100 |
+
88 H29 6.0772 -1.7926 3.3748 H 1 LYS 0.0813
|
| 101 |
+
89 H30 6.1355 -1.7021 5.1679 H 1 LYS 0.0813
|
| 102 |
+
90 H31 5.9862 -3.9691 4.3873 H 1 LYS 0.1994
|
| 103 |
+
91 H32 7.4241 -3.7348 5.1533 H 1 LYS 0.1994
|
| 104 |
+
92 H33 7.3708 -3.8176 3.5102 H 1 LYS 0.1994
|
| 105 |
+
93 H34 11.9079 -0.8717 8.4700 H 1 SEP 0.1884
|
| 106 |
+
94 H35 13.7886 1.2181 7.4982 H 1 SEP 0.0827
|
| 107 |
+
95 H36 13.4759 1.3217 9.9336 H 1 SEP 0.0662
|
| 108 |
+
96 H37 15.1324 0.7624 9.5213 H 1 SEP 0.0662
|
| 109 |
+
97 H38 15.9783 0.4830 7.2853 H 1 THR 0.1884
|
| 110 |
+
98 H39 16.7439 -1.9497 6.1489 H 1 THR 0.0826
|
| 111 |
+
99 H40 17.9083 0.3707 7.6286 H 1 THR 0.0639
|
| 112 |
+
100 H41 19.1317 0.4166 5.6514 H 1 THR 0.2101
|
| 113 |
+
101 H42 20.1970 -0.4578 7.5914 H 1 THR 0.0257
|
| 114 |
+
102 H43 19.5924 -2.0947 7.1652 H 1 THR 0.0257
|
| 115 |
+
103 H44 19.1495 -1.3559 8.7415 H 1 THR 0.0257
|
| 116 |
+
104 H45 15.7901 -1.3639 9.4690 H 1 GLY 0.1881
|
| 117 |
+
105 H46 16.7571 -2.3919 11.4154 H 1 GLY 0.0763
|
| 118 |
+
106 H47 17.4358 -3.6708 10.3522 H 1 GLY 0.0763
|
| 119 |
+
107 H48 14.3715 -3.6296 9.3433 H 1 GLY 0.1881
|
| 120 |
+
108 H49 12.3850 -4.5892 10.4513 H 1 GLY 0.0763
|
| 121 |
+
109 H50 13.5083 -5.5205 11.4990 H 1 GLY 0.0763
|
| 122 |
+
110 H51 11.8701 -7.1774 10.6997 H 1 LYS 0.1875
|
| 123 |
+
111 H52 11.3465 -9.0325 9.4317 H 1 LYS 0.0726
|
| 124 |
+
112 O1 14.4828 -8.7417 9.2121 O.co2 1 LYS -0.5666
|
| 125 |
+
113 H54 12.3594 -7.3501 7.0891 H 1 LYS 0.0305
|
| 126 |
+
114 H55 10.7058 -7.2524 7.7838 H 1 LYS 0.0305
|
| 127 |
+
115 H56 10.0979 -9.3639 6.9523 H 1 LYS 0.0269
|
| 128 |
+
116 H57 11.8047 -9.8641 6.7005 H 1 LYS 0.0269
|
| 129 |
+
117 H58 11.8607 -7.8446 5.0173 H 1 LYS 0.0317
|
| 130 |
+
118 H59 10.0726 -8.0135 5.0472 H 1 LYS 0.0317
|
| 131 |
+
119 H60 10.2238 -10.3259 4.3266 H 1 LYS 0.0813
|
| 132 |
+
120 H61 12.0152 -10.2913 4.4555 H 1 LYS 0.0813
|
| 133 |
+
121 H62 11.2727 -10.0183 2.1836 H 1 LYS 0.1994
|
| 134 |
+
122 H63 12.0352 -8.6503 2.6901 H 1 LYS 0.1994
|
| 135 |
+
123 H64 10.3937 -8.6820 2.5720 H 1 LYS 0.1994
|
| 136 |
+
@<TRIPOS>BOND
|
| 137 |
+
1 1 2 1
|
| 138 |
+
2 2 3 1
|
| 139 |
+
3 2 5 1
|
| 140 |
+
4 3 4 2
|
| 141 |
+
5 3 6 am
|
| 142 |
+
6 6 7 1
|
| 143 |
+
7 7 8 1
|
| 144 |
+
8 7 10 1
|
| 145 |
+
9 8 9 2
|
| 146 |
+
10 8 17 am
|
| 147 |
+
11 10 11 1
|
| 148 |
+
12 11 12 1
|
| 149 |
+
13 12 13 1
|
| 150 |
+
14 13 14 ar
|
| 151 |
+
15 14 15 ar
|
| 152 |
+
16 14 16 ar
|
| 153 |
+
17 17 18 1
|
| 154 |
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@<TRIPOS>SUBSTRUCTURE
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| 260 |
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1 ALA 1
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| 261 |
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|
2c1n/2c1n_ligand.sdf
ADDED
|
@@ -0,0 +1,255 @@
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| 1 |
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2c1n_ligand
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| 129 |
+
14.3287 -7.8788 9.6036 H 0 0 0 0 0
|
| 130 |
+
1 2 1 0 0 0
|
| 131 |
+
2 3 1 0 0 0
|
| 132 |
+
2 5 1 0 0 0
|
| 133 |
+
3 4 2 0 0 0
|
| 134 |
+
3 6 1 0 0 0
|
| 135 |
+
6 7 1 0 0 0
|
| 136 |
+
7 8 1 0 0 0
|
| 137 |
+
7 10 1 0 0 0
|
| 138 |
+
8 9 2 0 0 0
|
| 139 |
+
8 17 1 0 0 0
|
| 140 |
+
10 11 1 0 0 0
|
| 141 |
+
11 12 1 0 0 0
|
| 142 |
+
12 13 1 0 0 0
|
| 143 |
+
13 14 1 0 0 0
|
| 144 |
+
14 15 2 0 0 0
|
| 145 |
+
14 16 1 0 0 0
|
| 146 |
+
17 18 1 0 0 0
|
| 147 |
+
18 19 1 0 0 0
|
| 148 |
+
18 21 1 0 0 0
|
| 149 |
+
19 20 2 0 0 0
|
| 150 |
+
19 26 1 0 0 0
|
| 151 |
+
21 22 1 0 0 0
|
| 152 |
+
22 23 1 0 0 0
|
| 153 |
+
23 24 1 0 0 0
|
| 154 |
+
24 25 1 0 0 0
|
| 155 |
+
26 27 1 0 0 0
|
| 156 |
+
27 28 1 0 0 0
|
| 157 |
+
27 30 1 0 0 0
|
| 158 |
+
28 29 1 0 0 0
|
| 159 |
+
29 32 1 0 0 0
|
| 160 |
+
30 31 2 0 0 0
|
| 161 |
+
30 36 1 0 0 0
|
| 162 |
+
32 33 2 0 0 0
|
| 163 |
+
32 34 1 0 0 0
|
| 164 |
+
32 35 1 0 0 0
|
| 165 |
+
36 37 1 0 0 0
|
| 166 |
+
37 38 1 0 0 0
|
| 167 |
+
37 40 1 0 0 0
|
| 168 |
+
38 39 2 0 0 0
|
| 169 |
+
38 43 1 0 0 0
|
| 170 |
+
40 41 1 0 0 0
|
| 171 |
+
40 42 1 0 0 0
|
| 172 |
+
43 44 1 0 0 0
|
| 173 |
+
44 45 1 0 0 0
|
| 174 |
+
45 46 2 0 0 0
|
| 175 |
+
45 47 1 0 0 0
|
| 176 |
+
47 48 1 0 0 0
|
| 177 |
+
48 49 1 0 0 0
|
| 178 |
+
49 50 2 0 0 0
|
| 179 |
+
49 51 1 0 0 0
|
| 180 |
+
51 52 1 0 0 0
|
| 181 |
+
52 53 1 0 0 0
|
| 182 |
+
52 55 1 0 0 0
|
| 183 |
+
53 54 2 0 0 0
|
| 184 |
+
55 56 1 0 0 0
|
| 185 |
+
56 57 1 0 0 0
|
| 186 |
+
57 58 1 0 0 0
|
| 187 |
+
58 59 1 0 0 0
|
| 188 |
+
53 60 1 0 0 0
|
| 189 |
+
1 61 1 0 0 0
|
| 190 |
+
1 62 1 0 0 0
|
| 191 |
+
1 63 1 0 0 0
|
| 192 |
+
2 64 1 0 0 0
|
| 193 |
+
5 65 1 0 0 0
|
| 194 |
+
5 66 1 0 0 0
|
| 195 |
+
5 67 1 0 0 0
|
| 196 |
+
6 68 1 0 0 0
|
| 197 |
+
7 69 1 0 0 0
|
| 198 |
+
10 70 1 0 0 0
|
| 199 |
+
10 71 1 0 0 0
|
| 200 |
+
11 72 1 0 0 0
|
| 201 |
+
11 73 1 0 0 0
|
| 202 |
+
12 74 1 0 0 0
|
| 203 |
+
12 75 1 0 0 0
|
| 204 |
+
13 76 1 0 0 0
|
| 205 |
+
15 77 1 0 0 0
|
| 206 |
+
16 78 1 0 0 0
|
| 207 |
+
16 79 1 0 0 0
|
| 208 |
+
17 80 1 0 0 0
|
| 209 |
+
18 81 1 0 0 0
|
| 210 |
+
21 82 1 0 0 0
|
| 211 |
+
21 83 1 0 0 0
|
| 212 |
+
22 84 1 0 0 0
|
| 213 |
+
22 85 1 0 0 0
|
| 214 |
+
23 86 1 0 0 0
|
| 215 |
+
23 87 1 0 0 0
|
| 216 |
+
24 88 1 0 0 0
|
| 217 |
+
24 89 1 0 0 0
|
| 218 |
+
25 90 1 0 0 0
|
| 219 |
+
25 91 1 0 0 0
|
| 220 |
+
25 92 1 0 0 0
|
| 221 |
+
26 93 1 0 0 0
|
| 222 |
+
27 94 1 0 0 0
|
| 223 |
+
28 95 1 0 0 0
|
| 224 |
+
28 96 1 0 0 0
|
| 225 |
+
34 97 1 0 0 0
|
| 226 |
+
35 98 1 0 0 0
|
| 227 |
+
36 99 1 0 0 0
|
| 228 |
+
37100 1 0 0 0
|
| 229 |
+
40101 1 0 0 0
|
| 230 |
+
41102 1 0 0 0
|
| 231 |
+
42103 1 0 0 0
|
| 232 |
+
42104 1 0 0 0
|
| 233 |
+
42105 1 0 0 0
|
| 234 |
+
43106 1 0 0 0
|
| 235 |
+
44107 1 0 0 0
|
| 236 |
+
44108 1 0 0 0
|
| 237 |
+
47109 1 0 0 0
|
| 238 |
+
48110 1 0 0 0
|
| 239 |
+
48111 1 0 0 0
|
| 240 |
+
51112 1 0 0 0
|
| 241 |
+
52113 1 0 0 0
|
| 242 |
+
55114 1 0 0 0
|
| 243 |
+
55115 1 0 0 0
|
| 244 |
+
56116 1 0 0 0
|
| 245 |
+
56117 1 0 0 0
|
| 246 |
+
57118 1 0 0 0
|
| 247 |
+
57119 1 0 0 0
|
| 248 |
+
58120 1 0 0 0
|
| 249 |
+
58121 1 0 0 0
|
| 250 |
+
59122 1 0 0 0
|
| 251 |
+
59123 1 0 0 0
|
| 252 |
+
59124 1 0 0 0
|
| 253 |
+
60125 1 0 0 0
|
| 254 |
+
M END
|
| 255 |
+
$$$$
|
2c1n/2c1n_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2c1n/2c1n_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ccu/2ccu_ligand.mol2
ADDED
|
@@ -0,0 +1,129 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
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|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:55 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2ccu_ligand
|
| 7 |
+
55 58 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C31 30.3250 3.0800 18.5890 C.3 1 2D9 0.0587
|
| 14 |
+
2 S28 32.1020 2.8400 18.4830 S.o2 1 2D9 -0.0088
|
| 15 |
+
3 O29 32.1810 1.3580 18.7050 O.2 1 2D9 -0.1705
|
| 16 |
+
4 O30 32.4150 3.2230 17.0480 O.2 1 2D9 -0.1705
|
| 17 |
+
5 C25 33.0550 3.7530 19.7760 C.ar 1 2D9 0.0809
|
| 18 |
+
6 C26 33.7420 4.9720 19.5820 C.ar 1 2D9 -0.0436
|
| 19 |
+
7 C27 34.4350 5.6070 20.6510 C.ar 1 2D9 -0.0535
|
| 20 |
+
8 C24 33.1200 3.2080 21.0650 C.ar 1 2D9 -0.0436
|
| 21 |
+
9 C23 33.8070 3.8360 22.1240 C.ar 1 2D9 -0.0535
|
| 22 |
+
10 C19 34.4630 5.0560 21.9510 C.ar 1 2D9 0.0015
|
| 23 |
+
11 C18 35.2220 5.6900 23.1690 C.3 1 2D9 0.0021
|
| 24 |
+
12 N15 34.4470 6.6080 24.0870 N.4 1 2D9 0.2498
|
| 25 |
+
13 C16 33.1080 7.0140 23.5630 C.3 1 2D9 -0.0114
|
| 26 |
+
14 C17 31.9840 6.9510 24.6110 C.3 1 2D9 0.0605
|
| 27 |
+
15 C14 34.4600 6.0970 25.4990 C.3 1 2D9 -0.0114
|
| 28 |
+
16 C13 33.6370 6.9400 26.5240 C.3 1 2D9 0.0605
|
| 29 |
+
17 N12 32.3580 7.4140 25.9510 N.pl3 1 2D9 -0.3156
|
| 30 |
+
18 C3 31.5040 8.2570 26.7030 C.2 1 2D9 0.0567
|
| 31 |
+
19 C2 31.1690 7.9020 27.9240 C.2 1 2D9 0.0156
|
| 32 |
+
20 N1 30.3760 8.8750 28.3980 N.2 1 2D9 -0.2302
|
| 33 |
+
21 N5 30.1700 9.7950 27.5770 N.pl3 1 2D9 -0.2311
|
| 34 |
+
22 C4 30.8580 9.5430 26.4630 C.2 1 2D9 0.0909
|
| 35 |
+
23 C6 30.8970 10.3700 25.3020 C.ar 1 2D9 0.0196
|
| 36 |
+
24 C7 32.1040 10.8160 24.8050 C.ar 1 2D9 -0.0580
|
| 37 |
+
25 C8 32.1800 11.6200 23.6540 C.ar 1 2D9 0.0542
|
| 38 |
+
26 CL20 33.7640 12.1180 23.1540 Cl 1 2D9 -0.0887
|
| 39 |
+
27 C9 31.0220 12.0100 22.9210 C.ar 1 2D9 0.0917
|
| 40 |
+
28 O21 31.0940 12.7880 21.7370 O.3 1 2D9 -0.3360
|
| 41 |
+
29 C10 29.7810 11.5660 23.4590 C.ar 1 2D9 -0.0057
|
| 42 |
+
30 C11 29.7430 10.7670 24.6180 C.ar 1 2D9 0.0886
|
| 43 |
+
31 O22 28.5440 10.3480 25.0670 O.3 1 2D9 -0.3345
|
| 44 |
+
32 H1 29.9809 2.8282 19.6030 H 1 2D9 0.0467
|
| 45 |
+
33 H2 29.8228 2.4283 17.8590 H 1 2D9 0.0467
|
| 46 |
+
34 H3 30.0831 4.1305 18.3701 H 1 2D9 0.0467
|
| 47 |
+
35 H4 33.7414 5.4325 18.6007 H 1 2D9 0.0618
|
| 48 |
+
36 H5 34.9554 6.5389 20.4621 H 1 2D9 0.0559
|
| 49 |
+
37 H6 32.6215 2.2645 21.2560 H 1 2D9 0.0618
|
| 50 |
+
38 H7 33.8263 3.3593 23.0974 H 1 2D9 0.0559
|
| 51 |
+
39 H8 36.0656 6.2682 22.7640 H 1 2D9 0.0980
|
| 52 |
+
40 H9 35.6060 4.8617 23.7825 H 1 2D9 0.0980
|
| 53 |
+
41 H10 34.9765 7.4653 24.1142 H 1 2D9 0.2049
|
| 54 |
+
42 H11 32.8439 6.3445 22.7311 H 1 2D9 0.0833
|
| 55 |
+
43 H12 33.1794 8.0476 23.1934 H 1 2D9 0.0833
|
| 56 |
+
44 H13 31.6514 5.9056 24.6920 H 1 2D9 0.0554
|
| 57 |
+
45 H14 31.1506 7.5745 24.2551 H 1 2D9 0.0554
|
| 58 |
+
46 H15 35.5050 6.0724 25.8414 H 1 2D9 0.0833
|
| 59 |
+
47 H16 34.0516 5.0757 25.4941 H 1 2D9 0.0833
|
| 60 |
+
48 H17 34.2347 7.8119 26.8280 H 1 2D9 0.0554
|
| 61 |
+
49 H18 33.4224 6.3173 27.4050 H 1 2D9 0.0554
|
| 62 |
+
50 H19 31.4748 6.9971 28.4471 H 1 2D9 0.0619
|
| 63 |
+
51 H20 29.5667 10.6147 27.7354 H 1 2D9 0.2450
|
| 64 |
+
52 H21 33.0191 10.5390 25.3158 H 1 2D9 0.0541
|
| 65 |
+
53 H22 30.2170 12.9382 21.4043 H 1 2D9 0.2481
|
| 66 |
+
54 H23 28.8546 11.8462 22.9709 H 1 2D9 0.0457
|
| 67 |
+
55 H24 28.0028 11.1015 25.2716 H 1 2D9 0.2489
|
| 68 |
+
@<TRIPOS>BOND
|
| 69 |
+
1 1 2 1
|
| 70 |
+
2 2 3 2
|
| 71 |
+
3 2 4 2
|
| 72 |
+
4 2 5 1
|
| 73 |
+
5 5 6 ar
|
| 74 |
+
6 5 8 ar
|
| 75 |
+
7 6 7 ar
|
| 76 |
+
8 7 10 ar
|
| 77 |
+
9 8 9 ar
|
| 78 |
+
10 9 10 ar
|
| 79 |
+
11 10 11 1
|
| 80 |
+
12 11 12 1
|
| 81 |
+
13 12 13 1
|
| 82 |
+
14 12 15 1
|
| 83 |
+
15 13 14 1
|
| 84 |
+
16 14 17 1
|
| 85 |
+
17 15 16 1
|
| 86 |
+
18 16 17 1
|
| 87 |
+
19 17 18 1
|
| 88 |
+
20 18 19 1
|
| 89 |
+
21 18 22 2
|
| 90 |
+
22 19 20 2
|
| 91 |
+
23 20 21 1
|
| 92 |
+
24 21 22 1
|
| 93 |
+
25 22 23 1
|
| 94 |
+
26 23 24 ar
|
| 95 |
+
27 23 30 ar
|
| 96 |
+
28 24 25 ar
|
| 97 |
+
29 25 26 1
|
| 98 |
+
30 25 27 ar
|
| 99 |
+
31 27 28 1
|
| 100 |
+
32 27 29 ar
|
| 101 |
+
33 29 30 ar
|
| 102 |
+
34 30 31 1
|
| 103 |
+
35 1 32 1
|
| 104 |
+
36 1 33 1
|
| 105 |
+
37 1 34 1
|
| 106 |
+
38 6 35 1
|
| 107 |
+
39 7 36 1
|
| 108 |
+
40 8 37 1
|
| 109 |
+
41 9 38 1
|
| 110 |
+
42 11 39 1
|
| 111 |
+
43 11 40 1
|
| 112 |
+
44 12 41 1
|
| 113 |
+
45 13 42 1
|
| 114 |
+
46 13 43 1
|
| 115 |
+
47 14 44 1
|
| 116 |
+
48 14 45 1
|
| 117 |
+
49 15 46 1
|
| 118 |
+
50 15 47 1
|
| 119 |
+
51 16 48 1
|
| 120 |
+
52 16 49 1
|
| 121 |
+
53 19 50 1
|
| 122 |
+
54 21 51 1
|
| 123 |
+
55 24 52 1
|
| 124 |
+
56 28 53 1
|
| 125 |
+
57 29 54 1
|
| 126 |
+
58 31 55 1
|
| 127 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 128 |
+
1 2D9 1
|
| 129 |
+
|
2ccu/2ccu_ligand.sdf
ADDED
|
@@ -0,0 +1,117 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2ccu_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
54 57 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
30.3250 3.0800 18.5890 C 0 0 0 0 0
|
| 6 |
+
32.1020 2.8400 18.4830 S 0 0 0 0 0
|
| 7 |
+
32.1810 1.3580 18.7050 O 0 0 0 0 0
|
| 8 |
+
32.4150 3.2230 17.0480 O 0 0 0 0 0
|
| 9 |
+
33.0550 3.7530 19.7760 C 0 0 0 0 0
|
| 10 |
+
33.7420 4.9720 19.5820 C 0 0 0 0 0
|
| 11 |
+
34.4350 5.6070 20.6510 C 0 0 0 0 0
|
| 12 |
+
33.1200 3.2080 21.0650 C 0 0 0 0 0
|
| 13 |
+
33.8070 3.8360 22.1240 C 0 0 0 0 0
|
| 14 |
+
34.4630 5.0560 21.9510 C 0 0 0 0 0
|
| 15 |
+
35.2220 5.6900 23.1690 C 0 0 0 0 0
|
| 16 |
+
34.4470 6.6080 24.0870 N 0 3 0 0 0
|
| 17 |
+
33.1080 7.0140 23.5630 C 0 0 0 0 0
|
| 18 |
+
31.9840 6.9510 24.6110 C 0 0 0 0 0
|
| 19 |
+
34.4600 6.0970 25.4990 C 0 0 0 0 0
|
| 20 |
+
33.6370 6.9400 26.5240 C 0 0 0 0 0
|
| 21 |
+
32.3580 7.4140 25.9510 N 0 0 0 0 0
|
| 22 |
+
31.5040 8.2570 26.7030 C 0 0 0 0 0
|
| 23 |
+
31.1690 7.9020 27.9240 C 0 0 0 0 0
|
| 24 |
+
30.3760 8.8750 28.3980 N 0 0 0 0 0
|
| 25 |
+
30.1700 9.7950 27.5770 N 0 0 0 0 0
|
| 26 |
+
30.8580 9.5430 26.4630 C 0 0 0 0 0
|
| 27 |
+
30.8970 10.3700 25.3020 C 0 0 0 0 0
|
| 28 |
+
32.1040 10.8160 24.8050 C 0 0 0 0 0
|
| 29 |
+
32.1800 11.6200 23.6540 C 0 0 0 0 0
|
| 30 |
+
33.7640 12.1180 23.1540 Cl 0 0 0 0 0
|
| 31 |
+
31.0220 12.0100 22.9210 C 0 0 0 0 0
|
| 32 |
+
31.0940 12.7880 21.7370 O 0 0 0 0 0
|
| 33 |
+
29.7810 11.5660 23.4590 C 0 0 0 0 0
|
| 34 |
+
29.7430 10.7670 24.6180 C 0 0 0 0 0
|
| 35 |
+
28.5440 10.3480 25.0670 O 0 0 0 0 0
|
| 36 |
+
29.8332 2.4898 17.8158 H 0 0 0 0 0
|
| 37 |
+
29.9743 2.7601 19.5702 H 0 0 0 0 0
|
| 38 |
+
30.0930 4.1352 18.4451 H 0 0 0 0 0
|
| 39 |
+
33.7414 5.4350 18.5952 H 0 0 0 0 0
|
| 40 |
+
34.9583 6.5441 20.4610 H 0 0 0 0 0
|
| 41 |
+
32.6188 2.2593 21.2571 H 0 0 0 0 0
|
| 42 |
+
33.8264 3.3567 23.1028 H 0 0 0 0 0
|
| 43 |
+
36.0040 6.3107 22.7316 H 0 0 0 0 0
|
| 44 |
+
35.5260 4.8480 23.7908 H 0 0 0 0 0
|
| 45 |
+
34.9418 7.4997 24.1102 H 0 0 0 0 0
|
| 46 |
+
32.8472 6.3183 22.7654 H 0 0 0 0 0
|
| 47 |
+
33.1885 8.0505 23.2356 H 0 0 0 0 0
|
| 48 |
+
31.7031 5.9023 24.7079 H 0 0 0 0 0
|
| 49 |
+
31.1903 7.6109 24.2607 H 0 0 0 0 0
|
| 50 |
+
35.4974 6.1285 25.8319 H 0 0 0 0 0
|
| 51 |
+
34.0064 5.1061 25.4756 H 0 0 0 0 0
|
| 52 |
+
34.2296 7.8114 26.8026 H 0 0 0 0 0
|
| 53 |
+
33.4123 6.3078 27.3830 H 0 0 0 0 0
|
| 54 |
+
31.4750 6.9963 28.4476 H 0 0 0 0 0
|
| 55 |
+
33.0241 10.5375 25.3187 H 0 0 0 0 0
|
| 56 |
+
30.2077 12.9398 21.4008 H 0 0 0 0 0
|
| 57 |
+
28.8494 11.8477 22.9682 H 0 0 0 0 0
|
| 58 |
+
27.8517 10.6976 24.5012 H 0 0 0 0 0
|
| 59 |
+
1 2 1 0 0 0
|
| 60 |
+
2 3 2 0 0 0
|
| 61 |
+
2 4 2 0 0 0
|
| 62 |
+
2 5 1 0 0 0
|
| 63 |
+
5 6 4 0 0 0
|
| 64 |
+
5 8 4 0 0 0
|
| 65 |
+
6 7 4 0 0 0
|
| 66 |
+
7 10 4 0 0 0
|
| 67 |
+
8 9 4 0 0 0
|
| 68 |
+
9 10 4 0 0 0
|
| 69 |
+
10 11 1 0 0 0
|
| 70 |
+
11 12 1 0 0 0
|
| 71 |
+
12 13 1 0 0 0
|
| 72 |
+
12 15 1 0 0 0
|
| 73 |
+
13 14 1 0 0 0
|
| 74 |
+
14 17 1 0 0 0
|
| 75 |
+
15 16 1 0 0 0
|
| 76 |
+
16 17 1 0 0 0
|
| 77 |
+
17 18 1 0 0 0
|
| 78 |
+
18 19 4 0 0 0
|
| 79 |
+
18 22 4 0 0 0
|
| 80 |
+
19 20 4 0 0 0
|
| 81 |
+
20 21 4 0 0 0
|
| 82 |
+
21 22 4 0 0 0
|
| 83 |
+
22 23 1 0 0 0
|
| 84 |
+
23 24 4 0 0 0
|
| 85 |
+
23 30 4 0 0 0
|
| 86 |
+
24 25 4 0 0 0
|
| 87 |
+
25 26 1 0 0 0
|
| 88 |
+
25 27 4 0 0 0
|
| 89 |
+
27 28 1 0 0 0
|
| 90 |
+
27 29 4 0 0 0
|
| 91 |
+
29 30 4 0 0 0
|
| 92 |
+
30 31 1 0 0 0
|
| 93 |
+
1 32 1 0 0 0
|
| 94 |
+
1 33 1 0 0 0
|
| 95 |
+
1 34 1 0 0 0
|
| 96 |
+
6 35 1 0 0 0
|
| 97 |
+
7 36 1 0 0 0
|
| 98 |
+
8 37 1 0 0 0
|
| 99 |
+
9 38 1 0 0 0
|
| 100 |
+
11 39 1 0 0 0
|
| 101 |
+
11 40 1 0 0 0
|
| 102 |
+
12 41 1 0 0 0
|
| 103 |
+
13 42 1 0 0 0
|
| 104 |
+
13 43 1 0 0 0
|
| 105 |
+
14 44 1 0 0 0
|
| 106 |
+
14 45 1 0 0 0
|
| 107 |
+
15 46 1 0 0 0
|
| 108 |
+
15 47 1 0 0 0
|
| 109 |
+
16 48 1 0 0 0
|
| 110 |
+
16 49 1 0 0 0
|
| 111 |
+
19 50 1 0 0 0
|
| 112 |
+
24 51 1 0 0 0
|
| 113 |
+
28 52 1 0 0 0
|
| 114 |
+
29 53 1 0 0 0
|
| 115 |
+
31 54 1 0 0 0
|
| 116 |
+
M END
|
| 117 |
+
$$$$
|