Add batch 25
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- 6qls/6qls_ligand.mol2 +139 -0
- 6qls/6qls_ligand.sdf +129 -0
- 6qls/6qls_protein_alphafold_aligned_tr_fix.pdb +1111 -0
- 6qls/6qls_protein_esmfold_aligned_tr_fix.pdb +1111 -0
- 6qls/6qls_protein_processed_fix.pdb +0 -0
- 6qls/6qls_rdkit_ligand.pdb +91 -0
- 6qlt/6qlt_ligand.mol2 +123 -0
- 6qlt/6qlt_ligand.sdf +113 -0
- 6qlt/6qlt_protein_alphafold_aligned_tr_fix.pdb +1111 -0
- 6qlt/6qlt_protein_esmfold_aligned_tr_fix.pdb +1111 -0
- 6qlt/6qlt_protein_processed_fix.pdb +0 -0
- 6qlt/6qlt_rdkit_ligand.pdb +80 -0
- 6qlu/6qlu_ligand.mol2 +129 -0
- 6qlu/6qlu_ligand.sdf +119 -0
- 6qlu/6qlu_protein_alphafold_aligned_tr_fix.pdb +1111 -0
- 6qlu/6qlu_protein_esmfold_aligned_tr_fix.pdb +1111 -0
- 6qlu/6qlu_protein_processed_fix.pdb +0 -0
- 6qlu/6qlu_rdkit_ligand.pdb +84 -0
- 6qmr/6qmr_ligand.mol2 +120 -0
- 6qmr/6qmr_ligand.sdf +112 -0
- 6qmr/6qmr_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6qmr/6qmr_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6qmr/6qmr_protein_processed_fix.pdb +0 -0
- 6qmr/6qmr_rdkit_ligand.pdb +79 -0
- 6qmt/6qmt_ligand.mol2 +112 -0
- 6qmt/6qmt_ligand.sdf +104 -0
- 6qmt/6qmt_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6qmt/6qmt_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6qmt/6qmt_protein_processed_fix.pdb +0 -0
- 6qmt/6qmt_rdkit_ligand.pdb +74 -0
- 6qqq/6qqq_ligand.mol2 +94 -0
- 6qqq/6qqq_ligand.sdf +82 -0
- 6qqq/6qqq_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6qqq/6qqq_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6qqq/6qqq_protein_processed_fix.pdb +0 -0
- 6qqq/6qqq_rdkit_ligand.pdb +59 -0
- 6qqt/6qqt_ligand.mol2 +103 -0
- 6qqt/6qqt_ligand.sdf +91 -0
- 6qqt/6qqt_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6qqt/6qqt_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6qqt/6qqt_protein_processed_fix.pdb +0 -0
- 6qqt/6qqt_rdkit_ligand.pdb +67 -0
- 6qqu/6qqu_ligand.mol2 +70 -0
- 6qqu/6qqu_ligand.sdf +56 -0
- 6qqu/6qqu_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6qqu/6qqu_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6qqu/6qqu_protein_processed_fix.pdb +0 -0
- 6qqu/6qqu_rdkit_ligand.pdb +43 -0
- 6qqv/6qqv_ligand.mol2 +97 -0
- 6qqv/6qqv_ligand.sdf +85 -0
6qls/6qls_ligand.mol2
ADDED
|
@@ -0,0 +1,139 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:16:32 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6qls_ligand
|
| 7 |
+
60 63 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C02 -18.3490 6.8600 -0.8650 C.3 1 HRK 0.1195
|
| 14 |
+
2 C03 -19.8370 6.7180 -1.1330 C.3 1 HRK 0.1122
|
| 15 |
+
3 C04 -20.4460 5.5940 -0.3060 C.3 1 HRK 0.0730
|
| 16 |
+
4 C07 -20.0550 9.0660 -1.5080 C.3 1 HRK 0.1360
|
| 17 |
+
5 C09 -22.7280 9.9810 -1.2660 C.3 1 HRK 0.1353
|
| 18 |
+
6 C10 -23.6570 10.3600 -0.0930 C.3 1 HRK 0.1189
|
| 19 |
+
7 C12 -25.1060 10.0330 -0.4500 C.3 1 HRK 0.1126
|
| 20 |
+
8 C14 -25.4930 10.6760 -1.8680 C.3 1 HRK 0.1118
|
| 21 |
+
9 C16 -24.4760 10.1910 -2.8950 C.3 1 HRK 0.1115
|
| 22 |
+
10 C17 -24.7170 10.7250 -4.3350 C.3 1 HRK 0.0730
|
| 23 |
+
11 C20 -18.5900 9.3650 -1.3040 C.3 1 HRK 0.1267
|
| 24 |
+
12 C22 -17.8210 8.0660 -1.6700 C.3 1 HRK 0.1476
|
| 25 |
+
13 C24 -15.6860 8.4850 -0.2550 C.2 1 HRK 0.0883
|
| 26 |
+
14 C25 -14.3000 8.4360 -0.6350 C.2 1 HRK 0.0701
|
| 27 |
+
15 C26 -13.1280 8.6210 0.1740 C.ar 1 HRK -0.0196
|
| 28 |
+
16 C27 -13.1890 8.5380 1.5470 C.ar 1 HRK -0.0601
|
| 29 |
+
17 C28 -12.0780 8.6890 2.3590 C.ar 1 HRK -0.0661
|
| 30 |
+
18 C29 -10.8420 8.9070 1.7860 C.ar 1 HRK -0.0661
|
| 31 |
+
19 C30 -10.7360 8.9620 0.4030 C.ar 1 HRK -0.0661
|
| 32 |
+
20 C31 -11.8770 8.8230 -0.3820 C.ar 1 HRK -0.0601
|
| 33 |
+
21 N23 -16.3920 8.1790 -1.4760 N.pl3 1 HRK -0.1587
|
| 34 |
+
22 N32 -14.3330 8.0990 -2.0040 N.2 1 HRK -0.2165
|
| 35 |
+
23 N33 -15.5200 7.9460 -2.4530 N.2 1 HRK -0.0900
|
| 36 |
+
24 O01 -18.0950 7.1120 0.5130 O.3 1 HRK -0.3857
|
| 37 |
+
25 O05 -21.8320 5.4790 -0.6030 O.3 1 HRK -0.3924
|
| 38 |
+
26 O06 -20.4810 7.9370 -0.7850 O.3 1 HRK -0.3552
|
| 39 |
+
27 O11 -23.2710 9.7010 1.0980 O.3 1 HRK -0.3857
|
| 40 |
+
28 O13 -25.9560 10.5990 0.5400 O.3 1 HRK -0.3865
|
| 41 |
+
29 O15 -26.7770 10.1490 -2.2230 O.3 1 HRK -0.3865
|
| 42 |
+
30 O18 -24.7490 12.1410 -4.2420 O.3 1 HRK -0.3924
|
| 43 |
+
31 O19 -23.1780 10.5350 -2.4910 O.3 1 HRK -0.3552
|
| 44 |
+
32 O21 -18.1930 10.3690 -2.2330 O.3 1 HRK -0.3849
|
| 45 |
+
33 S08 -21.0290 10.4860 -0.9470 S.3 1 HRK -0.0931
|
| 46 |
+
34 H1 -17.8306 5.9405 -1.1743 H 1 HRK 0.0655
|
| 47 |
+
35 H2 -19.9933 6.5069 -2.2012 H 1 HRK 0.0646
|
| 48 |
+
36 H3 -20.3183 5.8162 0.7637 H 1 HRK 0.0584
|
| 49 |
+
37 H4 -19.9404 4.6472 -0.5468 H 1 HRK 0.0584
|
| 50 |
+
38 H5 -20.2349 8.8932 -2.5793 H 1 HRK 0.0741
|
| 51 |
+
39 H6 -22.7440 8.8855 -1.3639 H 1 HRK 0.0740
|
| 52 |
+
40 H7 -23.5773 11.4442 0.0746 H 1 HRK 0.0655
|
| 53 |
+
41 H8 -25.2414 8.9420 -0.4867 H 1 HRK 0.0647
|
| 54 |
+
42 H9 -25.5119 11.7747 -1.8185 H 1 HRK 0.0647
|
| 55 |
+
43 H10 -24.5472 9.0940 -2.9326 H 1 HRK 0.0646
|
| 56 |
+
44 H11 -25.6744 10.3485 -4.7242 H 1 HRK 0.0584
|
| 57 |
+
45 H12 -23.9003 10.4066 -4.9996 H 1 HRK 0.0584
|
| 58 |
+
46 H13 -18.3861 9.6788 -0.2696 H 1 HRK 0.0663
|
| 59 |
+
47 H14 -17.9994 7.8691 -2.7374 H 1 HRK 0.0746
|
| 60 |
+
48 H15 -16.1055 8.7025 0.7262 H 1 HRK 0.1077
|
| 61 |
+
49 H16 -14.1490 8.3460 2.0125 H 1 HRK 0.0581
|
| 62 |
+
50 H17 -12.1784 8.6363 3.4371 H 1 HRK 0.0606
|
| 63 |
+
51 H18 -9.9638 9.0339 2.4086 H 1 HRK 0.0581
|
| 64 |
+
52 H19 -9.7691 9.1125 -0.0635 H 1 HRK 0.0606
|
| 65 |
+
53 H20 -11.7829 8.8745 -1.4607 H 1 HRK 0.0581
|
| 66 |
+
54 H21 -17.1603 7.2153 0.6478 H 1 HRK 0.2100
|
| 67 |
+
55 H22 -22.2683 6.2967 -0.3945 H 1 HRK 0.2095
|
| 68 |
+
56 H23 -23.3531 8.7619 0.9799 H 1 HRK 0.2100
|
| 69 |
+
57 H24 -25.7415 10.2297 1.3886 H 1 HRK 0.2100
|
| 70 |
+
58 H25 -27.0159 10.4569 -3.0894 H 1 HRK 0.2100
|
| 71 |
+
59 H26 -23.9202 12.4535 -3.8985 H 1 HRK 0.2095
|
| 72 |
+
60 H27 -17.2553 10.5066 -2.1674 H 1 HRK 0.2101
|
| 73 |
+
@<TRIPOS>BOND
|
| 74 |
+
1 1 2 1
|
| 75 |
+
2 12 1 1
|
| 76 |
+
3 1 24 1
|
| 77 |
+
4 2 3 1
|
| 78 |
+
5 2 26 1
|
| 79 |
+
6 3 25 1
|
| 80 |
+
7 11 4 1
|
| 81 |
+
8 4 26 1
|
| 82 |
+
9 4 33 1
|
| 83 |
+
10 5 6 1
|
| 84 |
+
11 5 31 1
|
| 85 |
+
12 33 5 1
|
| 86 |
+
13 6 7 1
|
| 87 |
+
14 6 27 1
|
| 88 |
+
15 7 8 1
|
| 89 |
+
16 7 28 1
|
| 90 |
+
17 9 8 1
|
| 91 |
+
18 8 29 1
|
| 92 |
+
19 9 10 1
|
| 93 |
+
20 31 9 1
|
| 94 |
+
21 10 30 1
|
| 95 |
+
22 12 11 1
|
| 96 |
+
23 11 32 1
|
| 97 |
+
24 21 12 1
|
| 98 |
+
25 13 14 2
|
| 99 |
+
26 13 21 1
|
| 100 |
+
27 14 15 1
|
| 101 |
+
28 14 22 1
|
| 102 |
+
29 15 16 ar
|
| 103 |
+
30 15 20 ar
|
| 104 |
+
31 16 17 ar
|
| 105 |
+
32 17 18 ar
|
| 106 |
+
33 18 19 ar
|
| 107 |
+
34 19 20 ar
|
| 108 |
+
35 21 23 1
|
| 109 |
+
36 22 23 2
|
| 110 |
+
37 1 34 1
|
| 111 |
+
38 2 35 1
|
| 112 |
+
39 3 36 1
|
| 113 |
+
40 3 37 1
|
| 114 |
+
41 4 38 1
|
| 115 |
+
42 5 39 1
|
| 116 |
+
43 6 40 1
|
| 117 |
+
44 7 41 1
|
| 118 |
+
45 8 42 1
|
| 119 |
+
46 9 43 1
|
| 120 |
+
47 10 44 1
|
| 121 |
+
48 10 45 1
|
| 122 |
+
49 11 46 1
|
| 123 |
+
50 12 47 1
|
| 124 |
+
51 13 48 1
|
| 125 |
+
52 16 49 1
|
| 126 |
+
53 17 50 1
|
| 127 |
+
54 18 51 1
|
| 128 |
+
55 19 52 1
|
| 129 |
+
56 20 53 1
|
| 130 |
+
57 24 54 1
|
| 131 |
+
58 25 55 1
|
| 132 |
+
59 27 56 1
|
| 133 |
+
60 28 57 1
|
| 134 |
+
61 29 58 1
|
| 135 |
+
62 30 59 1
|
| 136 |
+
63 32 60 1
|
| 137 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 138 |
+
1 HRK 1
|
| 139 |
+
|
6qls/6qls_ligand.sdf
ADDED
|
@@ -0,0 +1,129 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6qls_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
60 63 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-18.3490 6.8600 -0.8650 C 0 0 0 0 0
|
| 6 |
+
-19.8370 6.7180 -1.1330 C 0 0 0 0 0
|
| 7 |
+
-20.4460 5.5940 -0.3060 C 0 0 0 0 0
|
| 8 |
+
-20.0550 9.0660 -1.5080 C 0 0 0 0 0
|
| 9 |
+
-22.7280 9.9810 -1.2660 C 0 0 0 0 0
|
| 10 |
+
-23.6570 10.3600 -0.0930 C 0 0 0 0 0
|
| 11 |
+
-25.1060 10.0330 -0.4500 C 0 0 0 0 0
|
| 12 |
+
-25.4930 10.6760 -1.8680 C 0 0 0 0 0
|
| 13 |
+
-24.4760 10.1910 -2.8950 C 0 0 0 0 0
|
| 14 |
+
-24.7170 10.7250 -4.3350 C 0 0 0 0 0
|
| 15 |
+
-18.5900 9.3650 -1.3040 C 0 0 0 0 0
|
| 16 |
+
-17.8210 8.0660 -1.6700 C 0 0 0 0 0
|
| 17 |
+
-15.6860 8.4850 -0.2550 C 0 0 0 0 0
|
| 18 |
+
-14.3000 8.4360 -0.6350 C 0 0 0 0 0
|
| 19 |
+
-13.1280 8.6210 0.1740 C 0 0 0 0 0
|
| 20 |
+
-13.1890 8.5380 1.5470 C 0 0 0 0 0
|
| 21 |
+
-12.0780 8.6890 2.3590 C 0 0 0 0 0
|
| 22 |
+
-10.8420 8.9070 1.7860 C 0 0 0 0 0
|
| 23 |
+
-10.7360 8.9620 0.4030 C 0 0 0 0 0
|
| 24 |
+
-11.8770 8.8230 -0.3820 C 0 0 0 0 0
|
| 25 |
+
-16.3920 8.1790 -1.4760 N 0 0 0 0 0
|
| 26 |
+
-14.3330 8.0990 -2.0040 N 0 0 0 0 0
|
| 27 |
+
-15.5200 7.9460 -2.4530 N 0 0 0 0 0
|
| 28 |
+
-18.0950 7.1120 0.5130 O 0 0 0 0 0
|
| 29 |
+
-21.8320 5.4790 -0.6030 O 0 0 0 0 0
|
| 30 |
+
-20.4810 7.9370 -0.7850 O 0 0 0 0 0
|
| 31 |
+
-23.2710 9.7010 1.0980 O 0 0 0 0 0
|
| 32 |
+
-25.9560 10.5990 0.5400 O 0 0 0 0 0
|
| 33 |
+
-26.7770 10.1490 -2.2230 O 0 0 0 0 0
|
| 34 |
+
-24.7490 12.1410 -4.2420 O 0 0 0 0 0
|
| 35 |
+
-23.1780 10.5350 -2.4910 O 0 0 0 0 0
|
| 36 |
+
-18.1930 10.3690 -2.2330 O 0 0 0 0 0
|
| 37 |
+
-21.0290 10.4860 -0.9470 S 0 0 0 0 0
|
| 38 |
+
-17.8562 5.9318 -1.1544 H 0 0 0 0 0
|
| 39 |
+
-19.9760 6.4853 -2.1888 H 0 0 0 0 0
|
| 40 |
+
-20.3202 5.8155 0.7538 H 0 0 0 0 0
|
| 41 |
+
-19.9454 4.6560 -0.5461 H 0 0 0 0 0
|
| 42 |
+
-20.1991 8.8671 -2.5700 H 0 0 0 0 0
|
| 43 |
+
-22.7566 8.8948 -1.3525 H 0 0 0 0 0
|
| 44 |
+
-23.5715 11.4323 0.0829 H 0 0 0 0 0
|
| 45 |
+
-25.2232 8.9504 -0.4990 H 0 0 0 0 0
|
| 46 |
+
-25.5051 11.7653 -1.8303 H 0 0 0 0 0
|
| 47 |
+
-24.5995 9.1089 -2.9373 H 0 0 0 0 0
|
| 48 |
+
-25.6523 10.3402 -4.7416 H 0 0 0 0 0
|
| 49 |
+
-23.9261 10.3968 -5.0095 H 0 0 0 0 0
|
| 50 |
+
-18.3935 9.6937 -0.2835 H 0 0 0 0 0
|
| 51 |
+
-18.0007 7.9075 -2.7333 H 0 0 0 0 0
|
| 52 |
+
-16.1059 8.7027 0.7271 H 0 0 0 0 0
|
| 53 |
+
-14.1543 8.3450 2.0151 H 0 0 0 0 0
|
| 54 |
+
-12.1790 8.6361 3.4430 H 0 0 0 0 0
|
| 55 |
+
-9.9589 9.0346 2.4121 H 0 0 0 0 0
|
| 56 |
+
-9.7638 9.1133 -0.0660 H 0 0 0 0 0
|
| 57 |
+
-11.7823 8.8748 -1.4666 H 0 0 0 0 0
|
| 58 |
+
-18.4153 6.3738 1.0365 H 0 0 0 0 0
|
| 59 |
+
-22.2124 4.7696 -0.0799 H 0 0 0 0 0
|
| 60 |
+
-22.3591 9.9204 1.3027 H 0 0 0 0 0
|
| 61 |
+
-25.7393 10.2258 1.3975 H 0 0 0 0 0
|
| 62 |
+
-27.0470 10.5107 -3.0703 H 0 0 0 0 0
|
| 63 |
+
-24.8966 12.5146 -5.1139 H 0 0 0 0 0
|
| 64 |
+
-18.6525 11.1879 -2.0332 H 0 0 0 0 0
|
| 65 |
+
1 2 1 0 0 0
|
| 66 |
+
12 1 1 0 0 0
|
| 67 |
+
1 24 1 0 0 0
|
| 68 |
+
2 3 1 0 0 0
|
| 69 |
+
2 26 1 0 0 0
|
| 70 |
+
3 25 1 0 0 0
|
| 71 |
+
11 4 1 0 0 0
|
| 72 |
+
4 26 1 0 0 0
|
| 73 |
+
4 33 1 0 0 0
|
| 74 |
+
5 6 1 0 0 0
|
| 75 |
+
5 31 1 0 0 0
|
| 76 |
+
33 5 1 0 0 0
|
| 77 |
+
6 7 1 0 0 0
|
| 78 |
+
6 27 1 0 0 0
|
| 79 |
+
7 8 1 0 0 0
|
| 80 |
+
7 28 1 0 0 0
|
| 81 |
+
9 8 1 0 0 0
|
| 82 |
+
8 29 1 0 0 0
|
| 83 |
+
9 10 1 0 0 0
|
| 84 |
+
31 9 1 0 0 0
|
| 85 |
+
10 30 1 0 0 0
|
| 86 |
+
12 11 1 0 0 0
|
| 87 |
+
11 32 1 0 0 0
|
| 88 |
+
21 12 1 0 0 0
|
| 89 |
+
13 14 4 0 0 0
|
| 90 |
+
13 21 4 0 0 0
|
| 91 |
+
14 15 1 0 0 0
|
| 92 |
+
14 22 4 0 0 0
|
| 93 |
+
15 16 4 0 0 0
|
| 94 |
+
15 20 4 0 0 0
|
| 95 |
+
16 17 4 0 0 0
|
| 96 |
+
17 18 4 0 0 0
|
| 97 |
+
18 19 4 0 0 0
|
| 98 |
+
19 20 4 0 0 0
|
| 99 |
+
21 23 4 0 0 0
|
| 100 |
+
22 23 4 0 0 0
|
| 101 |
+
1 34 1 0 0 0
|
| 102 |
+
2 35 1 0 0 0
|
| 103 |
+
3 36 1 0 0 0
|
| 104 |
+
3 37 1 0 0 0
|
| 105 |
+
4 38 1 0 0 0
|
| 106 |
+
5 39 1 0 0 0
|
| 107 |
+
6 40 1 0 0 0
|
| 108 |
+
7 41 1 0 0 0
|
| 109 |
+
8 42 1 0 0 0
|
| 110 |
+
9 43 1 0 0 0
|
| 111 |
+
10 44 1 0 0 0
|
| 112 |
+
10 45 1 0 0 0
|
| 113 |
+
11 46 1 0 0 0
|
| 114 |
+
12 47 1 0 0 0
|
| 115 |
+
13 48 1 0 0 0
|
| 116 |
+
16 49 1 0 0 0
|
| 117 |
+
17 50 1 0 0 0
|
| 118 |
+
18 51 1 0 0 0
|
| 119 |
+
19 52 1 0 0 0
|
| 120 |
+
20 53 1 0 0 0
|
| 121 |
+
24 54 1 0 0 0
|
| 122 |
+
25 55 1 0 0 0
|
| 123 |
+
27 56 1 0 0 0
|
| 124 |
+
28 57 1 0 0 0
|
| 125 |
+
29 58 1 0 0 0
|
| 126 |
+
30 59 1 0 0 0
|
| 127 |
+
32 60 1 0 0 0
|
| 128 |
+
M END
|
| 129 |
+
$$$$
|
6qls/6qls_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-08-19
|
| 2 |
+
ATOM 1 N PRO A 1 6.525 5.074 10.139 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA PRO A 1 5.124 5.190 9.725 1.00 0.00 C
|
| 4 |
+
ATOM 3 C PRO A 1 4.901 4.784 8.271 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB PRO A 1 4.818 6.676 9.931 1.00 0.00 C
|
| 6 |
+
ATOM 5 O PRO A 1 5.777 4.993 7.427 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG PRO A 1 6.151 7.310 10.166 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD PRO A 1 7.160 6.226 10.412 1.00 0.00 C
|
| 9 |
+
ATOM 8 N LEU A 2 3.815 4.101 7.939 1.00 0.00 N
|
| 10 |
+
ATOM 9 CA LEU A 2 3.449 3.771 6.566 1.00 0.00 C
|
| 11 |
+
ATOM 10 C LEU A 2 2.859 4.985 5.854 1.00 0.00 C
|
| 12 |
+
ATOM 11 CB LEU A 2 2.448 2.614 6.541 1.00 0.00 C
|
| 13 |
+
ATOM 12 O LEU A 2 2.152 5.787 6.468 1.00 0.00 O
|
| 14 |
+
ATOM 13 CG LEU A 2 2.919 1.297 7.162 1.00 0.00 C
|
| 15 |
+
ATOM 14 CD1 LEU A 2 1.779 0.284 7.181 1.00 0.00 C
|
| 16 |
+
ATOM 15 CD2 LEU A 2 4.119 0.746 6.401 1.00 0.00 C
|
| 17 |
+
ATOM 16 N ILE A 3 3.116 5.088 4.617 1.00 0.00 N
|
| 18 |
+
ATOM 17 CA ILE A 3 2.653 6.242 3.855 1.00 0.00 C
|
| 19 |
+
ATOM 18 C ILE A 3 1.220 6.009 3.386 1.00 0.00 C
|
| 20 |
+
ATOM 19 CB ILE A 3 3.573 6.527 2.648 1.00 0.00 C
|
| 21 |
+
ATOM 20 O ILE A 3 0.917 4.977 2.783 1.00 0.00 O
|
| 22 |
+
ATOM 21 CG1 ILE A 3 5.001 6.823 3.121 1.00 0.00 C
|
| 23 |
+
ATOM 22 CG2 ILE A 3 3.022 7.686 1.810 1.00 0.00 C
|
| 24 |
+
ATOM 23 CD1 ILE A 3 6.021 6.914 1.994 1.00 0.00 C
|
| 25 |
+
ATOM 24 N VAL A 4 0.354 6.974 3.546 1.00 0.00 N
|
| 26 |
+
ATOM 25 CA VAL A 4 -1.047 6.939 3.139 1.00 0.00 C
|
| 27 |
+
ATOM 26 C VAL A 4 -1.254 7.829 1.917 1.00 0.00 C
|
| 28 |
+
ATOM 27 CB VAL A 4 -1.982 7.383 4.287 1.00 0.00 C
|
| 29 |
+
ATOM 28 O VAL A 4 -0.753 8.955 1.869 1.00 0.00 O
|
| 30 |
+
ATOM 29 CG1 VAL A 4 -3.433 7.439 3.810 1.00 0.00 C
|
| 31 |
+
ATOM 30 CG2 VAL A 4 -1.845 6.441 5.481 1.00 0.00 C
|
| 32 |
+
ATOM 31 N PRO A 5 -1.897 7.359 0.856 1.00 0.00 N
|
| 33 |
+
ATOM 32 CA PRO A 5 -2.651 6.108 0.771 1.00 0.00 C
|
| 34 |
+
ATOM 33 C PRO A 5 -1.750 4.876 0.752 1.00 0.00 C
|
| 35 |
+
ATOM 34 CB PRO A 5 -3.415 6.245 -0.549 1.00 0.00 C
|
| 36 |
+
ATOM 35 O PRO A 5 -0.636 4.928 0.222 1.00 0.00 O
|
| 37 |
+
ATOM 36 CG PRO A 5 -2.572 7.151 -1.386 1.00 0.00 C
|
| 38 |
+
ATOM 37 CD PRO A 5 -1.864 8.117 -0.478 1.00 0.00 C
|
| 39 |
+
ATOM 38 N TYR A 6 -2.233 3.834 1.422 1.00 0.00 N
|
| 40 |
+
ATOM 39 CA TYR A 6 -1.513 2.574 1.569 1.00 0.00 C
|
| 41 |
+
ATOM 40 C TYR A 6 -2.315 1.416 0.989 1.00 0.00 C
|
| 42 |
+
ATOM 41 CB TYR A 6 -1.196 2.304 3.043 1.00 0.00 C
|
| 43 |
+
ATOM 42 O TYR A 6 -3.540 1.370 1.130 1.00 0.00 O
|
| 44 |
+
ATOM 43 CG TYR A 6 -0.420 1.031 3.274 1.00 0.00 C
|
| 45 |
+
ATOM 44 CD1 TYR A 6 -1.061 -0.130 3.704 1.00 0.00 C
|
| 46 |
+
ATOM 45 CD2 TYR A 6 0.954 0.985 3.065 1.00 0.00 C
|
| 47 |
+
ATOM 46 CE1 TYR A 6 -0.349 -1.305 3.920 1.00 0.00 C
|
| 48 |
+
ATOM 47 CE2 TYR A 6 1.676 -0.185 3.277 1.00 0.00 C
|
| 49 |
+
ATOM 48 OH TYR A 6 1.726 -2.484 3.916 1.00 0.00 O
|
| 50 |
+
ATOM 49 CZ TYR A 6 1.016 -1.324 3.704 1.00 0.00 C
|
| 51 |
+
ATOM 50 N ASN A 7 -1.626 0.442 0.353 1.00 0.00 N
|
| 52 |
+
ATOM 51 CA ASN A 7 -2.228 -0.780 -0.172 1.00 0.00 C
|
| 53 |
+
ATOM 52 C ASN A 7 -1.648 -2.023 0.496 1.00 0.00 C
|
| 54 |
+
ATOM 53 CB ASN A 7 -2.046 -0.858 -1.689 1.00 0.00 C
|
| 55 |
+
ATOM 54 O ASN A 7 -0.459 -2.312 0.352 1.00 0.00 O
|
| 56 |
+
ATOM 55 CG ASN A 7 -2.879 0.168 -2.432 1.00 0.00 C
|
| 57 |
+
ATOM 56 ND2 ASN A 7 -2.218 1.019 -3.208 1.00 0.00 N
|
| 58 |
+
ATOM 57 OD1 ASN A 7 -4.106 0.196 -2.309 1.00 0.00 O
|
| 59 |
+
ATOM 58 N LEU A 8 -2.493 -2.718 1.180 1.00 0.00 N
|
| 60 |
+
ATOM 59 CA LEU A 8 -2.151 -4.039 1.694 1.00 0.00 C
|
| 61 |
+
ATOM 60 C LEU A 8 -2.547 -5.128 0.701 1.00 0.00 C
|
| 62 |
+
ATOM 61 CB LEU A 8 -2.836 -4.286 3.039 1.00 0.00 C
|
| 63 |
+
ATOM 62 O LEU A 8 -3.736 -5.390 0.504 1.00 0.00 O
|
| 64 |
+
ATOM 63 CG LEU A 8 -2.550 -5.630 3.711 1.00 0.00 C
|
| 65 |
+
ATOM 64 CD1 LEU A 8 -1.066 -5.753 4.039 1.00 0.00 C
|
| 66 |
+
ATOM 65 CD2 LEU A 8 -3.396 -5.790 4.969 1.00 0.00 C
|
| 67 |
+
ATOM 66 N PRO A 9 -1.557 -5.807 0.095 1.00 0.00 N
|
| 68 |
+
ATOM 67 CA PRO A 9 -1.893 -6.936 -0.773 1.00 0.00 C
|
| 69 |
+
ATOM 68 C PRO A 9 -2.450 -8.130 -0.000 1.00 0.00 C
|
| 70 |
+
ATOM 69 CB PRO A 9 -0.554 -7.288 -1.428 1.00 0.00 C
|
| 71 |
+
ATOM 70 O PRO A 9 -1.991 -8.422 1.107 1.00 0.00 O
|
| 72 |
+
ATOM 71 CG PRO A 9 0.481 -6.856 -0.438 1.00 0.00 C
|
| 73 |
+
ATOM 72 CD PRO A 9 -0.064 -5.694 0.344 1.00 0.00 C
|
| 74 |
+
ATOM 73 N LEU A 10 -3.419 -8.759 -0.538 1.00 0.00 N
|
| 75 |
+
ATOM 74 CA LEU A 10 -4.030 -9.979 -0.023 1.00 0.00 C
|
| 76 |
+
ATOM 75 C LEU A 10 -3.914 -11.114 -1.035 1.00 0.00 C
|
| 77 |
+
ATOM 76 CB LEU A 10 -5.501 -9.737 0.323 1.00 0.00 C
|
| 78 |
+
ATOM 77 O LEU A 10 -4.908 -11.504 -1.653 1.00 0.00 O
|
| 79 |
+
ATOM 78 CG LEU A 10 -5.787 -8.609 1.317 1.00 0.00 C
|
| 80 |
+
ATOM 79 CD1 LEU A 10 -7.287 -8.343 1.401 1.00 0.00 C
|
| 81 |
+
ATOM 80 CD2 LEU A 10 -5.222 -8.952 2.691 1.00 0.00 C
|
| 82 |
+
ATOM 81 N PRO A 11 -2.736 -11.682 -1.033 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA PRO A 11 -2.528 -12.737 -2.027 1.00 0.00 C
|
| 84 |
+
ATOM 83 C PRO A 11 -3.486 -13.913 -1.850 1.00 0.00 C
|
| 85 |
+
ATOM 84 CB PRO A 11 -1.080 -13.171 -1.782 1.00 0.00 C
|
| 86 |
+
ATOM 85 O PRO A 11 -3.663 -14.408 -0.734 1.00 0.00 O
|
| 87 |
+
ATOM 86 CG PRO A 11 -0.755 -12.662 -0.415 1.00 0.00 C
|
| 88 |
+
ATOM 87 CD PRO A 11 -1.751 -11.598 -0.053 1.00 0.00 C
|
| 89 |
+
ATOM 88 N GLY A 12 -4.223 -14.290 -2.771 1.00 0.00 N
|
| 90 |
+
ATOM 89 CA GLY A 12 -5.198 -15.367 -2.731 1.00 0.00 C
|
| 91 |
+
ATOM 90 C GLY A 12 -6.581 -14.905 -2.312 1.00 0.00 C
|
| 92 |
+
ATOM 91 O GLY A 12 -7.490 -15.721 -2.146 1.00 0.00 O
|
| 93 |
+
ATOM 92 N GLY A 13 -6.647 -13.672 -2.067 1.00 0.00 N
|
| 94 |
+
ATOM 93 CA GLY A 13 -7.904 -13.069 -1.650 1.00 0.00 C
|
| 95 |
+
ATOM 94 C GLY A 13 -8.168 -13.207 -0.164 1.00 0.00 C
|
| 96 |
+
ATOM 95 O GLY A 13 -7.288 -13.622 0.593 1.00 0.00 O
|
| 97 |
+
ATOM 96 N VAL A 14 -9.398 -12.735 0.260 1.00 0.00 N
|
| 98 |
+
ATOM 97 CA VAL A 14 -9.786 -12.931 1.653 1.00 0.00 C
|
| 99 |
+
ATOM 98 C VAL A 14 -10.492 -14.276 1.809 1.00 0.00 C
|
| 100 |
+
ATOM 99 CB VAL A 14 -10.699 -11.790 2.154 1.00 0.00 C
|
| 101 |
+
ATOM 100 O VAL A 14 -11.187 -14.730 0.896 1.00 0.00 O
|
| 102 |
+
ATOM 101 CG1 VAL A 14 -9.971 -10.448 2.088 1.00 0.00 C
|
| 103 |
+
ATOM 102 CG2 VAL A 14 -11.990 -11.742 1.338 1.00 0.00 C
|
| 104 |
+
ATOM 103 N VAL A 15 -10.332 -14.882 2.994 1.00 0.00 N
|
| 105 |
+
ATOM 104 CA VAL A 15 -10.964 -16.158 3.317 1.00 0.00 C
|
| 106 |
+
ATOM 105 C VAL A 15 -11.572 -16.094 4.716 1.00 0.00 C
|
| 107 |
+
ATOM 106 CB VAL A 15 -9.959 -17.328 3.224 1.00 0.00 C
|
| 108 |
+
ATOM 107 O VAL A 15 -11.121 -15.317 5.561 1.00 0.00 O
|
| 109 |
+
ATOM 108 CG1 VAL A 15 -9.484 -17.519 1.785 1.00 0.00 C
|
| 110 |
+
ATOM 109 CG2 VAL A 15 -8.773 -17.086 4.154 1.00 0.00 C
|
| 111 |
+
ATOM 110 N PRO A 16 -12.659 -16.889 4.951 1.00 0.00 N
|
| 112 |
+
ATOM 111 CA PRO A 16 -13.205 -16.911 6.310 1.00 0.00 C
|
| 113 |
+
ATOM 112 C PRO A 16 -12.130 -17.119 7.375 1.00 0.00 C
|
| 114 |
+
ATOM 113 CB PRO A 16 -14.180 -18.092 6.280 1.00 0.00 C
|
| 115 |
+
ATOM 114 O PRO A 16 -11.205 -17.910 7.178 1.00 0.00 O
|
| 116 |
+
ATOM 115 CG PRO A 16 -14.665 -18.150 4.868 1.00 0.00 C
|
| 117 |
+
ATOM 116 CD PRO A 16 -13.515 -17.839 3.954 1.00 0.00 C
|
| 118 |
+
ATOM 117 N ARG A 17 -12.222 -16.442 8.452 1.00 0.00 N
|
| 119 |
+
ATOM 118 CA ARG A 17 -11.366 -16.470 9.634 1.00 0.00 C
|
| 120 |
+
ATOM 119 C ARG A 17 -10.080 -15.685 9.397 1.00 0.00 C
|
| 121 |
+
ATOM 120 CB ARG A 17 -11.035 -17.912 10.026 1.00 0.00 C
|
| 122 |
+
ATOM 121 O ARG A 17 -9.181 -15.687 10.241 1.00 0.00 O
|
| 123 |
+
ATOM 122 CG ARG A 17 -12.250 -18.740 10.410 1.00 0.00 C
|
| 124 |
+
ATOM 123 CD ARG A 17 -11.853 -20.067 11.041 1.00 0.00 C
|
| 125 |
+
ATOM 124 NE ARG A 17 -11.019 -19.872 12.224 1.00 0.00 N
|
| 126 |
+
ATOM 125 NH1 ARG A 17 -12.424 -21.016 13.657 1.00 0.00 N
|
| 127 |
+
ATOM 126 NH2 ARG A 17 -10.478 -20.093 14.445 1.00 0.00 N
|
| 128 |
+
ATOM 127 CZ ARG A 17 -11.309 -20.328 13.440 1.00 0.00 C
|
| 129 |
+
ATOM 128 N MET A 18 -9.967 -15.049 8.320 1.00 0.00 N
|
| 130 |
+
ATOM 129 CA MET A 18 -8.916 -14.049 8.151 1.00 0.00 C
|
| 131 |
+
ATOM 130 C MET A 18 -9.223 -12.795 8.962 1.00 0.00 C
|
| 132 |
+
ATOM 131 CB MET A 18 -8.750 -13.690 6.673 1.00 0.00 C
|
| 133 |
+
ATOM 132 O MET A 18 -10.315 -12.233 8.855 1.00 0.00 O
|
| 134 |
+
ATOM 133 CG MET A 18 -7.607 -12.725 6.402 1.00 0.00 C
|
| 135 |
+
ATOM 134 SD MET A 18 -7.461 -12.288 4.626 1.00 0.00 S
|
| 136 |
+
ATOM 135 CE MET A 18 -6.772 -13.833 3.972 1.00 0.00 C
|
| 137 |
+
ATOM 136 N LEU A 19 -8.244 -12.395 9.794 1.00 0.00 N
|
| 138 |
+
ATOM 137 CA LEU A 19 -8.326 -11.183 10.601 1.00 0.00 C
|
| 139 |
+
ATOM 138 C LEU A 19 -7.359 -10.120 10.088 1.00 0.00 C
|
| 140 |
+
ATOM 139 CB LEU A 19 -8.026 -11.495 12.070 1.00 0.00 C
|
| 141 |
+
ATOM 140 O LEU A 19 -6.148 -10.342 10.056 1.00 0.00 O
|
| 142 |
+
ATOM 141 CG LEU A 19 -8.103 -10.318 13.043 1.00 0.00 C
|
| 143 |
+
ATOM 142 CD1 LEU A 19 -9.537 -9.809 13.147 1.00 0.00 C
|
| 144 |
+
ATOM 143 CD2 LEU A 19 -7.573 -10.722 14.414 1.00 0.00 C
|
| 145 |
+
ATOM 144 N ILE A 20 -7.850 -8.988 9.692 1.00 0.00 N
|
| 146 |
+
ATOM 145 CA ILE A 20 -7.050 -7.837 9.289 1.00 0.00 C
|
| 147 |
+
ATOM 146 C ILE A 20 -6.969 -6.837 10.441 1.00 0.00 C
|
| 148 |
+
ATOM 147 CB ILE A 20 -7.632 -7.158 8.029 1.00 0.00 C
|
| 149 |
+
ATOM 148 O ILE A 20 -7.988 -6.491 11.044 1.00 0.00 O
|
| 150 |
+
ATOM 149 CG1 ILE A 20 -7.690 -8.153 6.865 1.00 0.00 C
|
| 151 |
+
ATOM 150 CG2 ILE A 20 -6.809 -5.922 7.653 1.00 0.00 C
|
| 152 |
+
ATOM 151 CD1 ILE A 20 -9.051 -8.811 6.680 1.00 0.00 C
|
| 153 |
+
ATOM 152 N THR A 21 -5.773 -6.396 10.763 1.00 0.00 N
|
| 154 |
+
ATOM 153 CA THR A 21 -5.534 -5.442 11.840 1.00 0.00 C
|
| 155 |
+
ATOM 154 C THR A 21 -4.859 -4.181 11.305 1.00 0.00 C
|
| 156 |
+
ATOM 155 CB THR A 21 -4.668 -6.059 12.953 1.00 0.00 C
|
| 157 |
+
ATOM 156 O THR A 21 -3.842 -4.263 10.613 1.00 0.00 O
|
| 158 |
+
ATOM 157 CG2 THR A 21 -4.524 -5.103 14.133 1.00 0.00 C
|
| 159 |
+
ATOM 158 OG1 THR A 21 -5.278 -7.273 13.407 1.00 0.00 O
|
| 160 |
+
ATOM 159 N ILE A 22 -5.455 -3.038 11.597 1.00 0.00 N
|
| 161 |
+
ATOM 160 CA ILE A 22 -4.940 -1.727 11.220 1.00 0.00 C
|
| 162 |
+
ATOM 161 C ILE A 22 -4.700 -0.887 12.473 1.00 0.00 C
|
| 163 |
+
ATOM 162 CB ILE A 22 -5.905 -0.994 10.261 1.00 0.00 C
|
| 164 |
+
ATOM 163 O ILE A 22 -5.614 -0.685 13.277 1.00 0.00 O
|
| 165 |
+
ATOM 164 CG1 ILE A 22 -6.149 -1.835 9.004 1.00 0.00 C
|
| 166 |
+
ATOM 165 CG2 ILE A 22 -5.358 0.389 9.898 1.00 0.00 C
|
| 167 |
+
ATOM 166 CD1 ILE A 22 -7.534 -1.655 8.397 1.00 0.00 C
|
| 168 |
+
ATOM 167 N LEU A 23 -3.511 -0.432 12.667 1.00 0.00 N
|
| 169 |
+
ATOM 168 CA LEU A 23 -3.114 0.456 13.755 1.00 0.00 C
|
| 170 |
+
ATOM 169 C LEU A 23 -2.708 1.824 13.218 1.00 0.00 C
|
| 171 |
+
ATOM 170 CB LEU A 23 -1.959 -0.156 14.551 1.00 0.00 C
|
| 172 |
+
ATOM 171 O LEU A 23 -1.987 1.917 12.222 1.00 0.00 O
|
| 173 |
+
ATOM 172 CG LEU A 23 -2.213 -1.534 15.165 1.00 0.00 C
|
| 174 |
+
ATOM 173 CD1 LEU A 23 -0.974 -2.020 15.907 1.00 0.00 C
|
| 175 |
+
ATOM 174 CD2 LEU A 23 -3.419 -1.489 16.099 1.00 0.00 C
|
| 176 |
+
ATOM 175 N GLY A 24 -3.166 2.829 13.873 1.00 0.00 N
|
| 177 |
+
ATOM 176 CA GLY A 24 -2.805 4.184 13.490 1.00 0.00 C
|
| 178 |
+
ATOM 177 C GLY A 24 -3.273 5.230 14.483 1.00 0.00 C
|
| 179 |
+
ATOM 178 O GLY A 24 -3.737 4.893 15.575 1.00 0.00 O
|
| 180 |
+
ATOM 179 N THR A 25 -3.103 6.518 14.089 1.00 0.00 N
|
| 181 |
+
ATOM 180 CA THR A 25 -3.602 7.683 14.811 1.00 0.00 C
|
| 182 |
+
ATOM 181 C THR A 25 -4.446 8.566 13.894 1.00 0.00 C
|
| 183 |
+
ATOM 182 CB THR A 25 -2.447 8.509 15.404 1.00 0.00 C
|
| 184 |
+
ATOM 183 O THR A 25 -4.069 8.818 12.748 1.00 0.00 O
|
| 185 |
+
ATOM 184 CG2 THR A 25 -2.974 9.671 16.240 1.00 0.00 C
|
| 186 |
+
ATOM 185 OG1 THR A 25 -1.640 7.666 16.234 1.00 0.00 O
|
| 187 |
+
ATOM 186 N VAL A 26 -5.596 8.945 14.436 1.00 0.00 N
|
| 188 |
+
ATOM 187 CA VAL A 26 -6.403 9.913 13.700 1.00 0.00 C
|
| 189 |
+
ATOM 188 C VAL A 26 -5.708 11.272 13.703 1.00 0.00 C
|
| 190 |
+
ATOM 189 CB VAL A 26 -7.823 10.038 14.296 1.00 0.00 C
|
| 191 |
+
ATOM 190 O VAL A 26 -5.331 11.781 14.761 1.00 0.00 O
|
| 192 |
+
ATOM 191 CG1 VAL A 26 -8.653 11.050 13.507 1.00 0.00 C
|
| 193 |
+
ATOM 192 CG2 VAL A 26 -8.515 8.676 14.318 1.00 0.00 C
|
| 194 |
+
ATOM 193 N LYS A 27 -5.471 11.877 12.483 1.00 0.00 N
|
| 195 |
+
ATOM 194 CA LYS A 27 -4.833 13.189 12.432 1.00 0.00 C
|
| 196 |
+
ATOM 195 C LYS A 27 -5.702 14.249 13.104 1.00 0.00 C
|
| 197 |
+
ATOM 196 CB LYS A 27 -4.544 13.589 10.985 1.00 0.00 C
|
| 198 |
+
ATOM 197 O LYS A 27 -6.930 14.146 13.102 1.00 0.00 O
|
| 199 |
+
ATOM 198 CG LYS A 27 -3.421 12.794 10.335 1.00 0.00 C
|
| 200 |
+
ATOM 199 CD LYS A 27 -3.189 13.229 8.894 1.00 0.00 C
|
| 201 |
+
ATOM 200 CE LYS A 27 -2.060 12.440 8.246 1.00 0.00 C
|
| 202 |
+
ATOM 201 NZ LYS A 27 -1.903 12.783 6.800 1.00 0.00 N
|
| 203 |
+
ATOM 202 N PRO A 28 -4.982 15.299 13.613 1.00 0.00 N
|
| 204 |
+
ATOM 203 CA PRO A 28 -5.779 16.437 14.078 1.00 0.00 C
|
| 205 |
+
ATOM 204 C PRO A 28 -6.667 17.023 12.982 1.00 0.00 C
|
| 206 |
+
ATOM 205 CB PRO A 28 -4.721 17.450 14.524 1.00 0.00 C
|
| 207 |
+
ATOM 206 O PRO A 28 -6.253 17.101 11.823 1.00 0.00 O
|
| 208 |
+
ATOM 207 CG PRO A 28 -3.490 16.636 14.760 1.00 0.00 C
|
| 209 |
+
ATOM 208 CD PRO A 28 -3.480 15.491 13.787 1.00 0.00 C
|
| 210 |
+
ATOM 209 N ASN A 29 -7.868 17.343 13.117 1.00 0.00 N
|
| 211 |
+
ATOM 210 CA ASN A 29 -8.847 17.935 12.213 1.00 0.00 C
|
| 212 |
+
ATOM 211 C ASN A 29 -9.235 16.969 11.097 1.00 0.00 C
|
| 213 |
+
ATOM 212 CB ASN A 29 -8.312 19.241 11.621 1.00 0.00 C
|
| 214 |
+
ATOM 213 O ASN A 29 -9.421 17.380 9.950 1.00 0.00 O
|
| 215 |
+
ATOM 214 CG ASN A 29 -7.968 20.265 12.685 1.00 0.00 C
|
| 216 |
+
ATOM 215 ND2 ASN A 29 -6.900 21.021 12.458 1.00 0.00 N
|
| 217 |
+
ATOM 216 OD1 ASN A 29 -8.658 20.377 13.703 1.00 0.00 O
|
| 218 |
+
ATOM 217 N ALA A 30 -9.090 15.702 11.348 1.00 0.00 N
|
| 219 |
+
ATOM 218 CA ALA A 30 -9.474 14.674 10.383 1.00 0.00 C
|
| 220 |
+
ATOM 219 C ALA A 30 -10.879 14.925 9.846 1.00 0.00 C
|
| 221 |
+
ATOM 220 CB ALA A 30 -9.389 13.289 11.019 1.00 0.00 C
|
| 222 |
+
ATOM 221 O ALA A 30 -11.773 15.331 10.593 1.00 0.00 O
|
| 223 |
+
ATOM 222 N ASN A 31 -11.064 14.640 8.578 1.00 0.00 N
|
| 224 |
+
ATOM 223 CA ASN A 31 -12.386 14.694 7.965 1.00 0.00 C
|
| 225 |
+
ATOM 224 C ASN A 31 -12.911 13.298 7.639 1.00 0.00 C
|
| 226 |
+
ATOM 225 CB ASN A 31 -12.358 15.558 6.702 1.00 0.00 C
|
| 227 |
+
ATOM 226 O ASN A 31 -14.100 13.024 7.807 1.00 0.00 O
|
| 228 |
+
ATOM 227 CG ASN A 31 -13.740 15.997 6.263 1.00 0.00 C
|
| 229 |
+
ATOM 228 ND2 ASN A 31 -13.858 16.424 5.011 1.00 0.00 N
|
| 230 |
+
ATOM 229 OD1 ASN A 31 -14.696 15.952 7.042 1.00 0.00 O
|
| 231 |
+
ATOM 230 N ARG A 32 -12.056 12.445 7.147 1.00 0.00 N
|
| 232 |
+
ATOM 231 CA ARG A 32 -12.534 11.119 6.772 1.00 0.00 C
|
| 233 |
+
ATOM 232 C ARG A 32 -11.395 10.106 6.773 1.00 0.00 C
|
| 234 |
+
ATOM 233 CB ARG A 32 -13.201 11.156 5.395 1.00 0.00 C
|
| 235 |
+
ATOM 234 O ARG A 32 -10.243 10.460 6.516 1.00 0.00 O
|
| 236 |
+
ATOM 235 CG ARG A 32 -12.234 11.419 4.251 1.00 0.00 C
|
| 237 |
+
ATOM 236 CD ARG A 32 -12.949 11.448 2.905 1.00 0.00 C
|
| 238 |
+
ATOM 237 NE ARG A 32 -12.016 11.683 1.806 1.00 0.00 N
|
| 239 |
+
ATOM 238 NH1 ARG A 32 -13.639 11.705 0.163 1.00 0.00 N
|
| 240 |
+
ATOM 239 NH2 ARG A 32 -11.437 12.012 -0.391 1.00 0.00 N
|
| 241 |
+
ATOM 240 CZ ARG A 32 -12.366 11.800 0.528 1.00 0.00 C
|
| 242 |
+
ATOM 241 N ILE A 33 -11.677 8.853 6.999 1.00 0.00 N
|
| 243 |
+
ATOM 242 CA ILE A 33 -10.873 7.652 6.803 1.00 0.00 C
|
| 244 |
+
ATOM 243 C ILE A 33 -11.605 6.687 5.871 1.00 0.00 C
|
| 245 |
+
ATOM 244 CB ILE A 33 -10.552 6.960 8.146 1.00 0.00 C
|
| 246 |
+
ATOM 245 O ILE A 33 -12.836 6.627 5.874 1.00 0.00 O
|
| 247 |
+
ATOM 246 CG1 ILE A 33 -9.862 7.941 9.101 1.00 0.00 C
|
| 248 |
+
ATOM 247 CG2 ILE A 33 -9.688 5.716 7.920 1.00 0.00 C
|
| 249 |
+
ATOM 248 CD1 ILE A 33 -9.807 7.464 10.546 1.00 0.00 C
|
| 250 |
+
ATOM 249 N ALA A 34 -10.830 5.914 5.094 1.00 0.00 N
|
| 251 |
+
ATOM 250 CA ALA A 34 -11.481 4.905 4.262 1.00 0.00 C
|
| 252 |
+
ATOM 251 C ALA A 34 -10.665 3.616 4.224 1.00 0.00 C
|
| 253 |
+
ATOM 252 CB ALA A 34 -11.695 5.439 2.848 1.00 0.00 C
|
| 254 |
+
ATOM 253 O ALA A 34 -9.442 3.653 4.064 1.00 0.00 O
|
| 255 |
+
ATOM 254 N LEU A 35 -11.304 2.521 4.407 1.00 0.00 N
|
| 256 |
+
ATOM 255 CA LEU A 35 -10.844 1.167 4.120 1.00 0.00 C
|
| 257 |
+
ATOM 256 C LEU A 35 -11.635 0.556 2.969 1.00 0.00 C
|
| 258 |
+
ATOM 257 CB LEU A 35 -10.968 0.283 5.365 1.00 0.00 C
|
| 259 |
+
ATOM 258 O LEU A 35 -12.847 0.358 3.078 1.00 0.00 O
|
| 260 |
+
ATOM 259 CG LEU A 35 -10.210 0.752 6.607 1.00 0.00 C
|
| 261 |
+
ATOM 260 CD1 LEU A 35 -10.483 -0.184 7.780 1.00 0.00 C
|
| 262 |
+
ATOM 261 CD2 LEU A 35 -8.715 0.839 6.322 1.00 0.00 C
|
| 263 |
+
ATOM 262 N ASP A 36 -10.968 0.272 1.871 1.00 0.00 N
|
| 264 |
+
ATOM 263 CA ASP A 36 -11.574 -0.329 0.686 1.00 0.00 C
|
| 265 |
+
ATOM 264 C ASP A 36 -11.053 -1.746 0.461 1.00 0.00 C
|
| 266 |
+
ATOM 265 CB ASP A 36 -11.307 0.533 -0.550 1.00 0.00 C
|
| 267 |
+
ATOM 266 O ASP A 36 -9.894 -1.933 0.082 1.00 0.00 O
|
| 268 |
+
ATOM 267 CG ASP A 36 -12.118 1.817 -0.564 1.00 0.00 C
|
| 269 |
+
ATOM 268 OD1 ASP A 36 -13.237 1.838 -0.006 1.00 0.00 O
|
| 270 |
+
ATOM 269 OD2 ASP A 36 -11.636 2.816 -1.140 1.00 0.00 O
|
| 271 |
+
ATOM 270 N PHE A 37 -11.884 -2.762 0.685 1.00 0.00 N
|
| 272 |
+
ATOM 271 CA PHE A 37 -11.619 -4.132 0.262 1.00 0.00 C
|
| 273 |
+
ATOM 272 C PHE A 37 -11.931 -4.311 -1.219 1.00 0.00 C
|
| 274 |
+
ATOM 273 CB PHE A 37 -12.441 -5.122 1.094 1.00 0.00 C
|
| 275 |
+
ATOM 274 O PHE A 37 -13.098 -4.318 -1.617 1.00 0.00 O
|
| 276 |
+
ATOM 275 CG PHE A 37 -11.971 -5.255 2.517 1.00 0.00 C
|
| 277 |
+
ATOM 276 CD1 PHE A 37 -11.268 -6.382 2.929 1.00 0.00 C
|
| 278 |
+
ATOM 277 CD2 PHE A 37 -12.232 -4.255 3.444 1.00 0.00 C
|
| 279 |
+
ATOM 278 CE1 PHE A 37 -10.831 -6.508 4.245 1.00 0.00 C
|
| 280 |
+
ATOM 279 CE2 PHE A 37 -11.798 -4.374 4.761 1.00 0.00 C
|
| 281 |
+
ATOM 280 CZ PHE A 37 -11.099 -5.503 5.160 1.00 0.00 C
|
| 282 |
+
ATOM 281 N GLN A 38 -10.882 -4.493 -2.013 1.00 0.00 N
|
| 283 |
+
ATOM 282 CA GLN A 38 -10.987 -4.289 -3.454 1.00 0.00 C
|
| 284 |
+
ATOM 283 C GLN A 38 -10.933 -5.616 -4.203 1.00 0.00 C
|
| 285 |
+
ATOM 284 CB GLN A 38 -9.877 -3.361 -3.948 1.00 0.00 C
|
| 286 |
+
ATOM 285 O GLN A 38 -10.104 -6.476 -3.895 1.00 0.00 O
|
| 287 |
+
ATOM 286 CG GLN A 38 -9.968 -1.944 -3.396 1.00 0.00 C
|
| 288 |
+
ATOM 287 CD GLN A 38 -8.838 -1.053 -3.877 1.00 0.00 C
|
| 289 |
+
ATOM 288 NE2 GLN A 38 -9.122 0.237 -4.021 1.00 0.00 N
|
| 290 |
+
ATOM 289 OE1 GLN A 38 -7.721 -1.520 -4.116 1.00 0.00 O
|
| 291 |
+
ATOM 290 N ARG A 39 -11.816 -5.795 -5.193 1.00 0.00 N
|
| 292 |
+
ATOM 291 CA ARG A 39 -11.881 -6.812 -6.236 1.00 0.00 C
|
| 293 |
+
ATOM 292 C ARG A 39 -11.751 -6.187 -7.621 1.00 0.00 C
|
| 294 |
+
ATOM 293 CB ARG A 39 -13.189 -7.601 -6.138 1.00 0.00 C
|
| 295 |
+
ATOM 294 O ARG A 39 -12.744 -5.750 -8.207 1.00 0.00 O
|
| 296 |
+
ATOM 295 CG ARG A 39 -13.393 -8.598 -7.268 1.00 0.00 C
|
| 297 |
+
ATOM 296 CD ARG A 39 -14.798 -9.183 -7.256 1.00 0.00 C
|
| 298 |
+
ATOM 297 NE ARG A 39 -15.066 -9.965 -8.460 1.00 0.00 N
|
| 299 |
+
ATOM 298 NH1 ARG A 39 -17.355 -10.040 -8.150 1.00 0.00 N
|
| 300 |
+
ATOM 299 NH2 ARG A 39 -16.405 -11.063 -9.969 1.00 0.00 N
|
| 301 |
+
ATOM 300 CZ ARG A 39 -16.274 -10.355 -8.857 1.00 0.00 C
|
| 302 |
+
ATOM 301 N GLY A 40 -10.521 -6.198 -8.153 1.00 0.00 N
|
| 303 |
+
ATOM 302 CA GLY A 40 -10.273 -5.396 -9.340 1.00 0.00 C
|
| 304 |
+
ATOM 303 C GLY A 40 -10.573 -3.922 -9.138 1.00 0.00 C
|
| 305 |
+
ATOM 304 O GLY A 40 -9.976 -3.274 -8.275 1.00 0.00 O
|
| 306 |
+
ATOM 305 N ASN A 41 -11.549 -3.425 -9.938 1.00 0.00 N
|
| 307 |
+
ATOM 306 CA ASN A 41 -11.953 -2.027 -9.839 1.00 0.00 C
|
| 308 |
+
ATOM 307 C ASN A 41 -13.132 -1.851 -8.885 1.00 0.00 C
|
| 309 |
+
ATOM 308 CB ASN A 41 -12.300 -1.469 -11.221 1.00 0.00 C
|
| 310 |
+
ATOM 309 O ASN A 41 -13.518 -0.724 -8.570 1.00 0.00 O
|
| 311 |
+
ATOM 310 CG ASN A 41 -11.088 -1.350 -12.124 1.00 0.00 C
|
| 312 |
+
ATOM 311 ND2 ASN A 41 -11.317 -1.382 -13.431 1.00 0.00 N
|
| 313 |
+
ATOM 312 OD1 ASN A 41 -9.955 -1.232 -11.650 1.00 0.00 O
|
| 314 |
+
ATOM 313 N ASP A 42 -13.668 -2.921 -8.467 1.00 0.00 N
|
| 315 |
+
ATOM 314 CA ASP A 42 -14.807 -2.919 -7.554 1.00 0.00 C
|
| 316 |
+
ATOM 315 C ASP A 42 -14.346 -2.834 -6.101 1.00 0.00 C
|
| 317 |
+
ATOM 316 CB ASP A 42 -15.663 -4.169 -7.761 1.00 0.00 C
|
| 318 |
+
ATOM 317 O ASP A 42 -13.187 -3.120 -5.794 1.00 0.00 O
|
| 319 |
+
ATOM 318 CG ASP A 42 -16.433 -4.150 -9.071 1.00 0.00 C
|
| 320 |
+
ATOM 319 OD1 ASP A 42 -16.599 -3.064 -9.666 1.00 0.00 O
|
| 321 |
+
ATOM 320 OD2 ASP A 42 -16.879 -5.233 -9.511 1.00 0.00 O
|
| 322 |
+
ATOM 321 N VAL A 43 -15.236 -2.372 -5.243 1.00 0.00 N
|
| 323 |
+
ATOM 322 CA VAL A 43 -15.059 -2.354 -3.795 1.00 0.00 C
|
| 324 |
+
ATOM 323 C VAL A 43 -16.085 -3.273 -3.136 1.00 0.00 C
|
| 325 |
+
ATOM 324 CB VAL A 43 -15.185 -0.922 -3.226 1.00 0.00 C
|
| 326 |
+
ATOM 325 O VAL A 43 -17.278 -2.963 -3.109 1.00 0.00 O
|
| 327 |
+
ATOM 326 CG1 VAL A 43 -14.989 -0.923 -1.711 1.00 0.00 C
|
| 328 |
+
ATOM 327 CG2 VAL A 43 -14.176 0.008 -3.898 1.00 0.00 C
|
| 329 |
+
ATOM 328 N ALA A 44 -15.623 -4.386 -2.553 1.00 0.00 N
|
| 330 |
+
ATOM 329 CA ALA A 44 -16.491 -5.382 -1.931 1.00 0.00 C
|
| 331 |
+
ATOM 330 C ALA A 44 -17.033 -4.882 -0.595 1.00 0.00 C
|
| 332 |
+
ATOM 331 CB ALA A 44 -15.738 -6.697 -1.738 1.00 0.00 C
|
| 333 |
+
ATOM 332 O ALA A 44 -18.177 -5.168 -0.236 1.00 0.00 O
|
| 334 |
+
ATOM 333 N PHE A 45 -16.259 -4.126 0.096 1.00 0.00 N
|
| 335 |
+
ATOM 334 CA PHE A 45 -16.612 -3.511 1.369 1.00 0.00 C
|
| 336 |
+
ATOM 335 C PHE A 45 -15.874 -2.191 1.557 1.00 0.00 C
|
| 337 |
+
ATOM 336 CB PHE A 45 -16.299 -4.459 2.532 1.00 0.00 C
|
| 338 |
+
ATOM 337 O PHE A 45 -14.642 -2.167 1.616 1.00 0.00 O
|
| 339 |
+
ATOM 338 CG PHE A 45 -16.504 -3.843 3.889 1.00 0.00 C
|
| 340 |
+
ATOM 339 CD1 PHE A 45 -15.647 -4.142 4.940 1.00 0.00 C
|
| 341 |
+
ATOM 340 CD2 PHE A 45 -17.557 -2.965 4.114 1.00 0.00 C
|
| 342 |
+
ATOM 341 CE1 PHE A 45 -15.834 -3.574 6.198 1.00 0.00 C
|
| 343 |
+
ATOM 342 CE2 PHE A 45 -17.751 -2.394 5.369 1.00 0.00 C
|
| 344 |
+
ATOM 343 CZ PHE A 45 -16.889 -2.701 6.409 1.00 0.00 C
|
| 345 |
+
ATOM 344 N HIS A 46 -16.625 -1.111 1.608 1.00 0.00 N
|
| 346 |
+
ATOM 345 CA HIS A 46 -16.195 0.244 1.933 1.00 0.00 C
|
| 347 |
+
ATOM 346 C HIS A 46 -16.546 0.604 3.372 1.00 0.00 C
|
| 348 |
+
ATOM 347 CB HIS A 46 -16.828 1.252 0.971 1.00 0.00 C
|
| 349 |
+
ATOM 348 O HIS A 46 -17.723 0.628 3.741 1.00 0.00 O
|
| 350 |
+
ATOM 349 CG HIS A 46 -16.409 2.666 1.222 1.00 0.00 C
|
| 351 |
+
ATOM 350 CD2 HIS A 46 -17.096 3.722 1.718 1.00 0.00 C
|
| 352 |
+
ATOM 351 ND1 HIS A 46 -15.139 3.125 0.950 1.00 0.00 N
|
| 353 |
+
ATOM 352 CE1 HIS A 46 -15.062 4.406 1.270 1.00 0.00 C
|
| 354 |
+
ATOM 353 NE2 HIS A 46 -16.236 4.792 1.739 1.00 0.00 N
|
| 355 |
+
ATOM 354 N PHE A 47 -15.580 0.806 4.197 1.00 0.00 N
|
| 356 |
+
ATOM 355 CA PHE A 47 -15.722 1.281 5.567 1.00 0.00 C
|
| 357 |
+
ATOM 356 C PHE A 47 -15.184 2.700 5.707 1.00 0.00 C
|
| 358 |
+
ATOM 357 CB PHE A 47 -14.998 0.347 6.541 1.00 0.00 C
|
| 359 |
+
ATOM 358 O PHE A 47 -13.981 2.930 5.562 1.00 0.00 O
|
| 360 |
+
ATOM 359 CG PHE A 47 -15.072 0.791 7.977 1.00 0.00 C
|
| 361 |
+
ATOM 360 CD1 PHE A 47 -13.993 1.427 8.579 1.00 0.00 C
|
| 362 |
+
ATOM 361 CD2 PHE A 47 -16.221 0.570 8.726 1.00 0.00 C
|
| 363 |
+
ATOM 362 CE1 PHE A 47 -14.058 1.839 9.908 1.00 0.00 C
|
| 364 |
+
ATOM 363 CE2 PHE A 47 -16.293 0.977 10.054 1.00 0.00 C
|
| 365 |
+
ATOM 364 CZ PHE A 47 -15.212 1.611 10.644 1.00 0.00 C
|
| 366 |
+
ATOM 365 N ASN A 48 -16.082 3.632 6.023 1.00 0.00 N
|
| 367 |
+
ATOM 366 CA ASN A 48 -15.748 5.039 5.835 1.00 0.00 C
|
| 368 |
+
ATOM 367 C ASN A 48 -16.251 5.894 6.994 1.00 0.00 C
|
| 369 |
+
ATOM 368 CB ASN A 48 -16.315 5.554 4.510 1.00 0.00 C
|
| 370 |
+
ATOM 369 O ASN A 48 -17.307 6.523 6.896 1.00 0.00 O
|
| 371 |
+
ATOM 370 CG ASN A 48 -15.894 6.978 4.208 1.00 0.00 C
|
| 372 |
+
ATOM 371 ND2 ASN A 48 -14.674 7.330 4.594 1.00 0.00 N
|
| 373 |
+
ATOM 372 OD1 ASN A 48 -16.660 7.756 3.635 1.00 0.00 O
|
| 374 |
+
ATOM 373 N PRO A 49 -15.511 5.972 8.131 1.00 0.00 N
|
| 375 |
+
ATOM 374 CA PRO A 49 -15.751 6.976 9.170 1.00 0.00 C
|
| 376 |
+
ATOM 375 C PRO A 49 -15.600 8.405 8.655 1.00 0.00 C
|
| 377 |
+
ATOM 376 CB PRO A 49 -14.683 6.659 10.221 1.00 0.00 C
|
| 378 |
+
ATOM 377 O PRO A 49 -14.582 8.742 8.045 1.00 0.00 O
|
| 379 |
+
ATOM 378 CG PRO A 49 -14.316 5.232 9.972 1.00 0.00 C
|
| 380 |
+
ATOM 379 CD PRO A 49 -14.398 4.967 8.496 1.00 0.00 C
|
| 381 |
+
ATOM 380 N ARG A 50 -16.587 9.244 8.839 1.00 0.00 N
|
| 382 |
+
ATOM 381 CA ARG A 50 -16.634 10.662 8.500 1.00 0.00 C
|
| 383 |
+
ATOM 382 C ARG A 50 -16.753 11.522 9.752 1.00 0.00 C
|
| 384 |
+
ATOM 383 CB ARG A 50 -17.802 10.950 7.553 1.00 0.00 C
|
| 385 |
+
ATOM 384 O ARG A 50 -17.728 11.410 10.498 1.00 0.00 O
|
| 386 |
+
ATOM 385 CG ARG A 50 -17.771 10.135 6.270 1.00 0.00 C
|
| 387 |
+
ATOM 386 CD ARG A 50 -18.997 10.395 5.406 1.00 0.00 C
|
| 388 |
+
ATOM 387 NE ARG A 50 -18.971 9.603 4.180 1.00 0.00 N
|
| 389 |
+
ATOM 388 NH1 ARG A 50 -21.067 10.263 3.465 1.00 0.00 N
|
| 390 |
+
ATOM 389 NH2 ARG A 50 -19.826 8.804 2.204 1.00 0.00 N
|
| 391 |
+
ATOM 390 CZ ARG A 50 -19.954 9.559 3.286 1.00 0.00 C
|
| 392 |
+
ATOM 391 N PHE A 51 -15.861 12.345 9.937 1.00 0.00 N
|
| 393 |
+
ATOM 392 CA PHE A 51 -15.756 13.123 11.165 1.00 0.00 C
|
| 394 |
+
ATOM 393 C PHE A 51 -16.648 14.357 11.102 1.00 0.00 C
|
| 395 |
+
ATOM 394 CB PHE A 51 -14.303 13.539 11.417 1.00 0.00 C
|
| 396 |
+
ATOM 395 O PHE A 51 -16.991 14.936 12.135 1.00 0.00 O
|
| 397 |
+
ATOM 396 CG PHE A 51 -13.408 12.399 11.822 1.00 0.00 C
|
| 398 |
+
ATOM 397 CD1 PHE A 51 -13.071 12.201 13.156 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD2 PHE A 51 -12.903 11.524 10.869 1.00 0.00 C
|
| 400 |
+
ATOM 399 CE1 PHE A 51 -12.243 11.147 13.534 1.00 0.00 C
|
| 401 |
+
ATOM 400 CE2 PHE A 51 -12.074 10.469 11.238 1.00 0.00 C
|
| 402 |
+
ATOM 401 CZ PHE A 51 -11.744 10.283 12.572 1.00 0.00 C
|
| 403 |
+
ATOM 402 N ASN A 52 -16.914 14.732 9.877 1.00 0.00 N
|
| 404 |
+
ATOM 403 CA ASN A 52 -17.831 15.843 9.643 1.00 0.00 C
|
| 405 |
+
ATOM 404 C ASN A 52 -18.618 15.657 8.349 1.00 0.00 C
|
| 406 |
+
ATOM 405 CB ASN A 52 -17.069 17.170 9.614 1.00 0.00 C
|
| 407 |
+
ATOM 406 O ASN A 52 -18.118 15.959 7.264 1.00 0.00 O
|
| 408 |
+
ATOM 407 CG ASN A 52 -17.992 18.372 9.564 1.00 0.00 C
|
| 409 |
+
ATOM 408 ND2 ASN A 52 -17.420 19.550 9.349 1.00 0.00 N
|
| 410 |
+
ATOM 409 OD1 ASN A 52 -19.210 18.242 9.719 1.00 0.00 O
|
| 411 |
+
ATOM 410 N GLU A 53 -19.790 15.077 8.407 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA GLU A 53 -20.808 15.054 7.361 1.00 0.00 C
|
| 413 |
+
ATOM 412 C GLU A 53 -22.047 15.841 7.780 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB GLU A 53 -21.192 13.612 7.016 1.00 0.00 C
|
| 415 |
+
ATOM 414 O GLU A 53 -22.872 15.347 8.550 1.00 0.00 O
|
| 416 |
+
ATOM 415 CG GLU A 53 -22.147 13.497 5.837 1.00 0.00 C
|
| 417 |
+
ATOM 416 CD GLU A 53 -22.500 12.059 5.491 1.00 0.00 C
|
| 418 |
+
ATOM 417 OE1 GLU A 53 -23.451 11.506 6.089 1.00 0.00 O
|
| 419 |
+
ATOM 418 OE2 GLU A 53 -21.819 11.480 4.615 1.00 0.00 O
|
| 420 |
+
ATOM 419 N ASN A 54 -22.158 17.038 7.290 1.00 0.00 N
|
| 421 |
+
ATOM 420 CA ASN A 54 -23.222 17.950 7.693 1.00 0.00 C
|
| 422 |
+
ATOM 421 C ASN A 54 -23.258 18.138 9.207 1.00 0.00 C
|
| 423 |
+
ATOM 422 CB ASN A 54 -24.578 17.451 7.188 1.00 0.00 C
|
| 424 |
+
ATOM 423 O ASN A 54 -24.305 17.967 9.833 1.00 0.00 O
|
| 425 |
+
ATOM 424 CG ASN A 54 -24.613 17.280 5.682 1.00 0.00 C
|
| 426 |
+
ATOM 425 ND2 ASN A 54 -25.377 16.300 5.215 1.00 0.00 N
|
| 427 |
+
ATOM 426 OD1 ASN A 54 -23.958 18.021 4.945 1.00 0.00 O
|
| 428 |
+
ATOM 427 N ASN A 55 -22.124 18.334 9.827 1.00 0.00 N
|
| 429 |
+
ATOM 428 CA ASN A 55 -21.885 18.578 11.246 1.00 0.00 C
|
| 430 |
+
ATOM 429 C ASN A 55 -22.172 17.335 12.084 1.00 0.00 C
|
| 431 |
+
ATOM 430 CB ASN A 55 -22.730 19.756 11.738 1.00 0.00 C
|
| 432 |
+
ATOM 431 O ASN A 55 -22.478 17.439 13.273 1.00 0.00 O
|
| 433 |
+
ATOM 432 CG ASN A 55 -22.333 21.068 11.093 1.00 0.00 C
|
| 434 |
+
ATOM 433 ND2 ASN A 55 -23.286 21.986 10.980 1.00 0.00 N
|
| 435 |
+
ATOM 434 OD1 ASN A 55 -21.178 21.256 10.697 1.00 0.00 O
|
| 436 |
+
ATOM 435 N ARG A 56 -22.159 16.164 11.516 1.00 0.00 N
|
| 437 |
+
ATOM 436 CA ARG A 56 -22.368 14.897 12.208 1.00 0.00 C
|
| 438 |
+
ATOM 437 C ARG A 56 -21.207 13.939 11.959 1.00 0.00 C
|
| 439 |
+
ATOM 438 CB ARG A 56 -23.683 14.251 11.766 1.00 0.00 C
|
| 440 |
+
ATOM 439 O ARG A 56 -20.630 13.925 10.870 1.00 0.00 O
|
| 441 |
+
ATOM 440 CG ARG A 56 -24.919 15.053 12.140 1.00 0.00 C
|
| 442 |
+
ATOM 441 CD ARG A 56 -26.197 14.382 11.654 1.00 0.00 C
|
| 443 |
+
ATOM 442 NE ARG A 56 -27.369 14.874 12.371 1.00 0.00 N
|
| 444 |
+
ATOM 443 NH1 ARG A 56 -28.888 13.621 11.162 1.00 0.00 N
|
| 445 |
+
ATOM 444 NH2 ARG A 56 -29.614 15.011 12.834 1.00 0.00 N
|
| 446 |
+
ATOM 445 CZ ARG A 56 -28.622 14.500 12.121 1.00 0.00 C
|
| 447 |
+
ATOM 446 N ARG A 57 -20.902 13.189 12.953 1.00 0.00 N
|
| 448 |
+
ATOM 447 CA ARG A 57 -20.001 12.047 12.824 1.00 0.00 C
|
| 449 |
+
ATOM 448 C ARG A 57 -20.773 10.778 12.479 1.00 0.00 C
|
| 450 |
+
ATOM 449 CB ARG A 57 -19.205 11.842 14.114 1.00 0.00 C
|
| 451 |
+
ATOM 450 O ARG A 57 -21.762 10.449 13.136 1.00 0.00 O
|
| 452 |
+
ATOM 451 CG ARG A 57 -18.317 13.020 14.485 1.00 0.00 C
|
| 453 |
+
ATOM 452 CD ARG A 57 -17.613 12.799 15.815 1.00 0.00 C
|
| 454 |
+
ATOM 453 NE ARG A 57 -16.901 13.996 16.254 1.00 0.00 N
|
| 455 |
+
ATOM 454 NH1 ARG A 57 -16.083 13.050 18.197 1.00 0.00 N
|
| 456 |
+
ATOM 455 NH2 ARG A 57 -15.583 15.225 17.677 1.00 0.00 N
|
| 457 |
+
ATOM 456 CZ ARG A 57 -16.191 14.087 17.375 1.00 0.00 C
|
| 458 |
+
ATOM 457 N VAL A 58 -20.354 10.121 11.448 1.00 0.00 N
|
| 459 |
+
ATOM 458 CA VAL A 58 -21.084 8.946 10.983 1.00 0.00 C
|
| 460 |
+
ATOM 459 C VAL A 58 -20.115 7.960 10.333 1.00 0.00 C
|
| 461 |
+
ATOM 460 CB VAL A 58 -22.200 9.330 9.986 1.00 0.00 C
|
| 462 |
+
ATOM 461 O VAL A 58 -19.078 8.359 9.799 1.00 0.00 O
|
| 463 |
+
ATOM 462 CG1 VAL A 58 -21.629 10.129 8.816 1.00 0.00 C
|
| 464 |
+
ATOM 463 CG2 VAL A 58 -22.919 8.079 9.482 1.00 0.00 C
|
| 465 |
+
ATOM 464 N ILE A 59 -20.388 6.706 10.442 1.00 0.00 N
|
| 466 |
+
ATOM 465 CA ILE A 59 -19.693 5.688 9.661 1.00 0.00 C
|
| 467 |
+
ATOM 466 C ILE A 59 -20.587 5.217 8.516 1.00 0.00 C
|
| 468 |
+
ATOM 467 CB ILE A 59 -19.271 4.490 10.540 1.00 0.00 C
|
| 469 |
+
ATOM 468 O ILE A 59 -21.735 4.826 8.738 1.00 0.00 O
|
| 470 |
+
ATOM 469 CG1 ILE A 59 -18.362 4.959 11.682 1.00 0.00 C
|
| 471 |
+
ATOM 470 CG2 ILE A 59 -18.580 3.416 9.695 1.00 0.00 C
|
| 472 |
+
ATOM 471 CD1 ILE A 59 -17.938 3.848 12.632 1.00 0.00 C
|
| 473 |
+
ATOM 472 N VAL A 60 -20.088 5.315 7.332 1.00 0.00 N
|
| 474 |
+
ATOM 473 CA VAL A 60 -20.797 4.869 6.137 1.00 0.00 C
|
| 475 |
+
ATOM 474 C VAL A 60 -20.143 3.601 5.592 1.00 0.00 C
|
| 476 |
+
ATOM 475 CB VAL A 60 -20.820 5.965 5.049 1.00 0.00 C
|
| 477 |
+
ATOM 476 O VAL A 60 -18.937 3.578 5.333 1.00 0.00 O
|
| 478 |
+
ATOM 477 CG1 VAL A 60 -21.487 5.448 3.775 1.00 0.00 C
|
| 479 |
+
ATOM 478 CG2 VAL A 60 -21.537 7.212 5.563 1.00 0.00 C
|
| 480 |
+
ATOM 479 N CYS A 61 -20.944 2.510 5.405 1.00 0.00 N
|
| 481 |
+
ATOM 480 CA CYS A 61 -20.529 1.279 4.741 1.00 0.00 C
|
| 482 |
+
ATOM 481 C CYS A 61 -21.261 1.100 3.416 1.00 0.00 C
|
| 483 |
+
ATOM 482 CB CYS A 61 -20.786 0.071 5.643 1.00 0.00 C
|
| 484 |
+
ATOM 483 O CYS A 61 -22.440 1.440 3.303 1.00 0.00 O
|
| 485 |
+
ATOM 484 SG CYS A 61 -19.910 0.141 7.220 1.00 0.00 S
|
| 486 |
+
ATOM 485 N ASN A 62 -20.570 0.621 2.428 1.00 0.00 N
|
| 487 |
+
ATOM 486 CA ASN A 62 -21.192 0.400 1.127 1.00 0.00 C
|
| 488 |
+
ATOM 487 C ASN A 62 -20.392 -0.589 0.283 1.00 0.00 C
|
| 489 |
+
ATOM 488 CB ASN A 62 -21.358 1.724 0.378 1.00 0.00 C
|
| 490 |
+
ATOM 489 O ASN A 62 -19.329 -1.050 0.702 1.00 0.00 O
|
| 491 |
+
ATOM 490 CG ASN A 62 -22.529 1.708 -0.585 1.00 0.00 C
|
| 492 |
+
ATOM 491 ND2 ASN A 62 -22.938 2.886 -1.041 1.00 0.00 N
|
| 493 |
+
ATOM 492 OD1 ASN A 62 -23.061 0.645 -0.916 1.00 0.00 O
|
| 494 |
+
ATOM 493 N THR A 63 -20.938 -0.992 -0.790 1.00 0.00 N
|
| 495 |
+
ATOM 494 CA THR A 63 -20.308 -1.789 -1.837 1.00 0.00 C
|
| 496 |
+
ATOM 495 C THR A 63 -20.399 -1.080 -3.185 1.00 0.00 C
|
| 497 |
+
ATOM 496 CB THR A 63 -20.953 -3.183 -1.943 1.00 0.00 C
|
| 498 |
+
ATOM 497 O THR A 63 -21.442 -0.518 -3.527 1.00 0.00 O
|
| 499 |
+
ATOM 498 CG2 THR A 63 -20.353 -3.981 -3.097 1.00 0.00 C
|
| 500 |
+
ATOM 499 OG1 THR A 63 -20.736 -3.898 -0.721 1.00 0.00 O
|
| 501 |
+
ATOM 500 N LYS A 64 -19.285 -1.040 -3.926 1.00 0.00 N
|
| 502 |
+
ATOM 501 CA LYS A 64 -19.256 -0.533 -5.294 1.00 0.00 C
|
| 503 |
+
ATOM 502 C LYS A 64 -19.104 -1.671 -6.299 1.00 0.00 C
|
| 504 |
+
ATOM 503 CB LYS A 64 -18.120 0.477 -5.469 1.00 0.00 C
|
| 505 |
+
ATOM 504 O LYS A 64 -18.103 -2.391 -6.283 1.00 0.00 O
|
| 506 |
+
ATOM 505 CG LYS A 64 -18.129 1.191 -6.813 1.00 0.00 C
|
| 507 |
+
ATOM 506 CD LYS A 64 -16.894 2.065 -6.988 1.00 0.00 C
|
| 508 |
+
ATOM 507 CE LYS A 64 -16.913 2.799 -8.322 1.00 0.00 C
|
| 509 |
+
ATOM 508 NZ LYS A 64 -15.642 3.547 -8.560 1.00 0.00 N
|
| 510 |
+
ATOM 509 N LEU A 65 -20.085 -1.829 -7.179 1.00 0.00 N
|
| 511 |
+
ATOM 510 CA LEU A 65 -20.068 -2.809 -8.259 1.00 0.00 C
|
| 512 |
+
ATOM 511 C LEU A 65 -20.319 -2.139 -9.605 1.00 0.00 C
|
| 513 |
+
ATOM 512 CB LEU A 65 -21.118 -3.896 -8.014 1.00 0.00 C
|
| 514 |
+
ATOM 513 O LEU A 65 -21.208 -1.293 -9.727 1.00 0.00 O
|
| 515 |
+
ATOM 514 CG LEU A 65 -20.919 -4.762 -6.769 1.00 0.00 C
|
| 516 |
+
ATOM 515 CD1 LEU A 65 -22.112 -5.693 -6.575 1.00 0.00 C
|
| 517 |
+
ATOM 516 CD2 LEU A 65 -19.624 -5.561 -6.874 1.00 0.00 C
|
| 518 |
+
ATOM 517 N ASP A 66 -19.497 -2.464 -10.583 1.00 0.00 N
|
| 519 |
+
ATOM 518 CA ASP A 66 -19.608 -1.948 -11.944 1.00 0.00 C
|
| 520 |
+
ATOM 519 C ASP A 66 -19.664 -0.422 -11.949 1.00 0.00 C
|
| 521 |
+
ATOM 520 CB ASP A 66 -20.847 -2.522 -12.636 1.00 0.00 C
|
| 522 |
+
ATOM 521 O ASP A 66 -20.553 0.170 -12.564 1.00 0.00 O
|
| 523 |
+
ATOM 522 CG ASP A 66 -20.758 -4.020 -12.864 1.00 0.00 C
|
| 524 |
+
ATOM 523 OD1 ASP A 66 -19.655 -4.527 -13.162 1.00 0.00 O
|
| 525 |
+
ATOM 524 OD2 ASP A 66 -21.801 -4.699 -12.749 1.00 0.00 O
|
| 526 |
+
ATOM 525 N ASN A 67 -18.858 0.107 -11.120 1.00 0.00 N
|
| 527 |
+
ATOM 526 CA ASN A 67 -18.641 1.539 -10.946 1.00 0.00 C
|
| 528 |
+
ATOM 527 C ASN A 67 -19.836 2.210 -10.274 1.00 0.00 C
|
| 529 |
+
ATOM 528 CB ASN A 67 -18.348 2.205 -12.293 1.00 0.00 C
|
| 530 |
+
ATOM 529 O ASN A 67 -19.858 3.431 -10.112 1.00 0.00 O
|
| 531 |
+
ATOM 530 CG ASN A 67 -16.923 1.975 -12.758 1.00 0.00 C
|
| 532 |
+
ATOM 531 ND2 ASN A 67 -16.738 1.872 -14.069 1.00 0.00 N
|
| 533 |
+
ATOM 532 OD1 ASN A 67 -15.998 1.892 -11.947 1.00 0.00 O
|
| 534 |
+
ATOM 533 N ASN A 68 -20.790 1.433 -9.764 1.00 0.00 N
|
| 535 |
+
ATOM 534 CA ASN A 68 -21.956 1.964 -9.066 1.00 0.00 C
|
| 536 |
+
ATOM 535 C ASN A 68 -21.919 1.629 -7.578 1.00 0.00 C
|
| 537 |
+
ATOM 536 CB ASN A 68 -23.246 1.437 -9.697 1.00 0.00 C
|
| 538 |
+
ATOM 537 O ASN A 68 -21.746 0.468 -7.202 1.00 0.00 O
|
| 539 |
+
ATOM 538 CG ASN A 68 -23.460 1.953 -11.107 1.00 0.00 C
|
| 540 |
+
ATOM 539 ND2 ASN A 68 -23.394 1.056 -12.083 1.00 0.00 N
|
| 541 |
+
ATOM 540 OD1 ASN A 68 -23.682 3.148 -11.316 1.00 0.00 O
|
| 542 |
+
ATOM 541 N TRP A 69 -22.095 2.708 -6.791 1.00 0.00 N
|
| 543 |
+
ATOM 542 CA TRP A 69 -22.282 2.498 -5.359 1.00 0.00 C
|
| 544 |
+
ATOM 543 C TRP A 69 -23.687 1.983 -5.063 1.00 0.00 C
|
| 545 |
+
ATOM 544 CB TRP A 69 -22.026 3.795 -4.587 1.00 0.00 C
|
| 546 |
+
ATOM 545 O TRP A 69 -24.670 2.508 -5.589 1.00 0.00 O
|
| 547 |
+
ATOM 546 CG TRP A 69 -20.584 4.204 -4.543 1.00 0.00 C
|
| 548 |
+
ATOM 547 CD1 TRP A 69 -19.976 5.162 -5.305 1.00 0.00 C
|
| 549 |
+
ATOM 548 CD2 TRP A 69 -19.570 3.661 -3.693 1.00 0.00 C
|
| 550 |
+
ATOM 549 CE2 TRP A 69 -18.367 4.339 -3.993 1.00 0.00 C
|
| 551 |
+
ATOM 550 CE3 TRP A 69 -19.560 2.668 -2.705 1.00 0.00 C
|
| 552 |
+
ATOM 551 NE1 TRP A 69 -18.642 5.249 -4.979 1.00 0.00 N
|
| 553 |
+
ATOM 552 CH2 TRP A 69 -17.184 3.077 -2.379 1.00 0.00 C
|
| 554 |
+
ATOM 553 CZ2 TRP A 69 -17.166 4.054 -3.341 1.00 0.00 C
|
| 555 |
+
ATOM 554 CZ3 TRP A 69 -18.363 2.386 -2.056 1.00 0.00 C
|
| 556 |
+
ATOM 555 N GLY A 70 -23.689 0.919 -4.218 1.00 0.00 N
|
| 557 |
+
ATOM 556 CA GLY A 70 -24.970 0.438 -3.726 1.00 0.00 C
|
| 558 |
+
ATOM 557 C GLY A 70 -25.576 1.336 -2.664 1.00 0.00 C
|
| 559 |
+
ATOM 558 O GLY A 70 -25.186 2.498 -2.529 1.00 0.00 O
|
| 560 |
+
ATOM 559 N ARG A 71 -26.640 0.798 -1.948 1.00 0.00 N
|
| 561 |
+
ATOM 560 CA ARG A 71 -27.260 1.500 -0.829 1.00 0.00 C
|
| 562 |
+
ATOM 561 C ARG A 71 -26.294 1.619 0.346 1.00 0.00 C
|
| 563 |
+
ATOM 562 CB ARG A 71 -28.537 0.782 -0.386 1.00 0.00 C
|
| 564 |
+
ATOM 563 O ARG A 71 -25.692 0.628 0.765 1.00 0.00 O
|
| 565 |
+
ATOM 564 CG ARG A 71 -29.280 1.485 0.738 1.00 0.00 C
|
| 566 |
+
ATOM 565 CD ARG A 71 -30.573 0.764 1.097 1.00 0.00 C
|
| 567 |
+
ATOM 566 NE ARG A 71 -31.227 1.374 2.251 1.00 0.00 N
|
| 568 |
+
ATOM 567 NH1 ARG A 71 -32.902 -0.210 2.399 1.00 0.00 N
|
| 569 |
+
ATOM 568 NH2 ARG A 71 -32.830 1.531 3.889 1.00 0.00 N
|
| 570 |
+
ATOM 569 CZ ARG A 71 -32.319 0.897 2.844 1.00 0.00 C
|
| 571 |
+
ATOM 570 N GLU A 72 -26.208 2.753 0.930 1.00 0.00 N
|
| 572 |
+
ATOM 571 CA GLU A 72 -25.373 2.987 2.105 1.00 0.00 C
|
| 573 |
+
ATOM 572 C GLU A 72 -25.997 2.376 3.356 1.00 0.00 C
|
| 574 |
+
ATOM 573 CB GLU A 72 -25.144 4.487 2.311 1.00 0.00 C
|
| 575 |
+
ATOM 574 O GLU A 72 -27.204 2.498 3.578 1.00 0.00 O
|
| 576 |
+
ATOM 575 CG GLU A 72 -24.288 5.132 1.230 1.00 0.00 C
|
| 577 |
+
ATOM 576 CD GLU A 72 -23.932 6.579 1.532 1.00 0.00 C
|
| 578 |
+
ATOM 577 OE1 GLU A 72 -23.039 7.138 0.855 1.00 0.00 O
|
| 579 |
+
ATOM 578 OE2 GLU A 72 -24.551 7.158 2.452 1.00 0.00 O
|
| 580 |
+
ATOM 579 N GLU A 73 -25.241 1.754 4.162 1.00 0.00 N
|
| 581 |
+
ATOM 580 CA GLU A 73 -25.528 1.455 5.562 1.00 0.00 C
|
| 582 |
+
ATOM 581 C GLU A 73 -24.812 2.431 6.493 1.00 0.00 C
|
| 583 |
+
ATOM 582 CB GLU A 73 -25.126 0.017 5.898 1.00 0.00 C
|
| 584 |
+
ATOM 583 O GLU A 73 -23.629 2.720 6.305 1.00 0.00 O
|
| 585 |
+
ATOM 584 CG GLU A 73 -25.942 -1.037 5.165 1.00 0.00 C
|
| 586 |
+
ATOM 585 CD GLU A 73 -25.499 -2.459 5.470 1.00 0.00 C
|
| 587 |
+
ATOM 586 OE1 GLU A 73 -25.536 -3.316 4.557 1.00 0.00 O
|
| 588 |
+
ATOM 587 OE2 GLU A 73 -25.111 -2.720 6.631 1.00 0.00 O
|
| 589 |
+
ATOM 588 N ARG A 74 -25.429 3.027 7.445 1.00 0.00 N
|
| 590 |
+
ATOM 589 CA ARG A 74 -24.915 4.115 8.270 1.00 0.00 C
|
| 591 |
+
ATOM 590 C ARG A 74 -25.006 3.769 9.752 1.00 0.00 C
|
| 592 |
+
ATOM 591 CB ARG A 74 -25.679 5.411 7.987 1.00 0.00 C
|
| 593 |
+
ATOM 592 O ARG A 74 -26.055 3.333 10.229 1.00 0.00 O
|
| 594 |
+
ATOM 593 CG ARG A 74 -25.502 5.935 6.571 1.00 0.00 C
|
| 595 |
+
ATOM 594 CD ARG A 74 -26.258 7.238 6.351 1.00 0.00 C
|
| 596 |
+
ATOM 595 NE ARG A 74 -25.834 7.908 5.125 1.00 0.00 N
|
| 597 |
+
ATOM 596 NH1 ARG A 74 -25.508 9.967 6.119 1.00 0.00 N
|
| 598 |
+
ATOM 597 NH2 ARG A 74 -25.118 9.696 3.876 1.00 0.00 N
|
| 599 |
+
ATOM 598 CZ ARG A 74 -25.488 9.189 5.043 1.00 0.00 C
|
| 600 |
+
ATOM 599 N GLN A 75 -23.955 3.951 10.370 1.00 0.00 N
|
| 601 |
+
ATOM 600 CA GLN A 75 -23.845 3.740 11.809 1.00 0.00 C
|
| 602 |
+
ATOM 601 C GLN A 75 -23.588 5.055 12.539 1.00 0.00 C
|
| 603 |
+
ATOM 602 CB GLN A 75 -22.731 2.739 12.122 1.00 0.00 C
|
| 604 |
+
ATOM 603 O GLN A 75 -22.704 5.823 12.153 1.00 0.00 O
|
| 605 |
+
ATOM 604 CG GLN A 75 -23.125 1.682 13.145 1.00 0.00 C
|
| 606 |
+
ATOM 605 CD GLN A 75 -24.579 1.265 13.029 1.00 0.00 C
|
| 607 |
+
ATOM 606 NE2 GLN A 75 -24.989 0.310 13.858 1.00 0.00 N
|
| 608 |
+
ATOM 607 OE1 GLN A 75 -25.326 1.797 12.202 1.00 0.00 O
|
| 609 |
+
ATOM 608 N SER A 76 -24.302 5.280 13.709 1.00 0.00 N
|
| 610 |
+
ATOM 609 CA SER A 76 -24.178 6.521 14.467 1.00 0.00 C
|
| 611 |
+
ATOM 610 C SER A 76 -23.136 6.393 15.572 1.00 0.00 C
|
| 612 |
+
ATOM 611 CB SER A 76 -25.527 6.916 15.071 1.00 0.00 C
|
| 613 |
+
ATOM 612 O SER A 76 -22.594 7.397 16.041 1.00 0.00 O
|
| 614 |
+
ATOM 613 OG SER A 76 -26.064 5.855 15.841 1.00 0.00 O
|
| 615 |
+
ATOM 614 N VAL A 77 -22.947 5.160 16.021 1.00 0.00 N
|
| 616 |
+
ATOM 615 CA VAL A 77 -21.851 4.938 16.959 1.00 0.00 C
|
| 617 |
+
ATOM 616 C VAL A 77 -20.518 5.239 16.275 1.00 0.00 C
|
| 618 |
+
ATOM 617 CB VAL A 77 -21.855 3.493 17.505 1.00 0.00 C
|
| 619 |
+
ATOM 618 O VAL A 77 -20.185 4.630 15.256 1.00 0.00 O
|
| 620 |
+
ATOM 619 CG1 VAL A 77 -20.713 3.288 18.498 1.00 0.00 C
|
| 621 |
+
ATOM 620 CG2 VAL A 77 -23.199 3.175 18.158 1.00 0.00 C
|
| 622 |
+
ATOM 621 N PHE A 78 -19.717 6.162 16.825 1.00 0.00 N
|
| 623 |
+
ATOM 622 CA PHE A 78 -18.510 6.689 16.201 1.00 0.00 C
|
| 624 |
+
ATOM 623 C PHE A 78 -17.325 6.604 17.154 1.00 0.00 C
|
| 625 |
+
ATOM 624 CB PHE A 78 -18.723 8.140 15.756 1.00 0.00 C
|
| 626 |
+
ATOM 625 O PHE A 78 -17.085 7.523 17.939 1.00 0.00 O
|
| 627 |
+
ATOM 626 CG PHE A 78 -17.688 8.634 14.781 1.00 0.00 C
|
| 628 |
+
ATOM 627 CD1 PHE A 78 -16.562 9.314 15.225 1.00 0.00 C
|
| 629 |
+
ATOM 628 CD2 PHE A 78 -17.843 8.416 13.418 1.00 0.00 C
|
| 630 |
+
ATOM 629 CE1 PHE A 78 -15.603 9.772 14.324 1.00 0.00 C
|
| 631 |
+
ATOM 630 CE2 PHE A 78 -16.890 8.870 12.511 1.00 0.00 C
|
| 632 |
+
ATOM 631 CZ PHE A 78 -15.770 9.549 12.967 1.00 0.00 C
|
| 633 |
+
ATOM 632 N PRO A 79 -16.514 5.618 17.117 1.00 0.00 N
|
| 634 |
+
ATOM 633 CA PRO A 79 -15.530 5.316 18.158 1.00 0.00 C
|
| 635 |
+
ATOM 634 C PRO A 79 -14.195 6.023 17.933 1.00 0.00 C
|
| 636 |
+
ATOM 635 CB PRO A 79 -15.367 3.796 18.059 1.00 0.00 C
|
| 637 |
+
ATOM 636 O PRO A 79 -13.265 5.863 18.729 1.00 0.00 O
|
| 638 |
+
ATOM 637 CG PRO A 79 -15.586 3.483 16.614 1.00 0.00 C
|
| 639 |
+
ATOM 638 CD PRO A 79 -16.662 4.389 16.088 1.00 0.00 C
|
| 640 |
+
ATOM 639 N PHE A 80 -14.009 6.903 16.878 1.00 0.00 N
|
| 641 |
+
ATOM 640 CA PHE A 80 -12.753 7.559 16.534 1.00 0.00 C
|
| 642 |
+
ATOM 641 C PHE A 80 -12.686 8.954 17.146 1.00 0.00 C
|
| 643 |
+
ATOM 642 CB PHE A 80 -12.589 7.646 15.013 1.00 0.00 C
|
| 644 |
+
ATOM 643 O PHE A 80 -13.689 9.670 17.182 1.00 0.00 O
|
| 645 |
+
ATOM 644 CG PHE A 80 -12.612 6.308 14.324 1.00 0.00 C
|
| 646 |
+
ATOM 645 CD1 PHE A 80 -11.468 5.522 14.263 1.00 0.00 C
|
| 647 |
+
ATOM 646 CD2 PHE A 80 -13.780 5.837 13.736 1.00 0.00 C
|
| 648 |
+
ATOM 647 CE1 PHE A 80 -11.487 4.284 13.625 1.00 0.00 C
|
| 649 |
+
ATOM 648 CE2 PHE A 80 -13.805 4.600 13.097 1.00 0.00 C
|
| 650 |
+
ATOM 649 CZ PHE A 80 -12.658 3.826 13.042 1.00 0.00 C
|
| 651 |
+
ATOM 650 N GLU A 81 -11.565 9.303 17.606 1.00 0.00 N
|
| 652 |
+
ATOM 651 CA GLU A 81 -11.309 10.633 18.153 1.00 0.00 C
|
| 653 |
+
ATOM 652 C GLU A 81 -10.073 11.262 17.516 1.00 0.00 C
|
| 654 |
+
ATOM 653 CB GLU A 81 -11.143 10.567 19.673 1.00 0.00 C
|
| 655 |
+
ATOM 654 O GLU A 81 -9.022 10.625 17.427 1.00 0.00 O
|
| 656 |
+
ATOM 655 CG GLU A 81 -12.441 10.298 20.422 1.00 0.00 C
|
| 657 |
+
ATOM 656 CD GLU A 81 -12.259 10.227 21.930 1.00 0.00 C
|
| 658 |
+
ATOM 657 OE1 GLU A 81 -12.590 9.180 22.531 1.00 0.00 O
|
| 659 |
+
ATOM 658 OE2 GLU A 81 -11.783 11.226 22.514 1.00 0.00 O
|
| 660 |
+
ATOM 659 N SER A 82 -10.172 12.484 17.100 1.00 0.00 N
|
| 661 |
+
ATOM 660 CA SER A 82 -9.062 13.208 16.485 1.00 0.00 C
|
| 662 |
+
ATOM 661 C SER A 82 -7.868 13.294 17.429 1.00 0.00 C
|
| 663 |
+
ATOM 662 CB SER A 82 -9.502 14.613 16.075 1.00 0.00 C
|
| 664 |
+
ATOM 663 O SER A 82 -8.030 13.560 18.622 1.00 0.00 O
|
| 665 |
+
ATOM 664 OG SER A 82 -10.487 14.557 15.059 1.00 0.00 O
|
| 666 |
+
ATOM 665 N GLY A 83 -6.783 13.018 16.832 1.00 0.00 N
|
| 667 |
+
ATOM 666 CA GLY A 83 -5.537 13.083 17.578 1.00 0.00 C
|
| 668 |
+
ATOM 667 C GLY A 83 -5.278 11.847 18.418 1.00 0.00 C
|
| 669 |
+
ATOM 668 O GLY A 83 -4.265 11.765 19.117 1.00 0.00 O
|
| 670 |
+
ATOM 669 N LYS A 84 -6.123 10.844 18.423 1.00 0.00 N
|
| 671 |
+
ATOM 670 CA LYS A 84 -5.989 9.664 19.273 1.00 0.00 C
|
| 672 |
+
ATOM 671 C LYS A 84 -5.640 8.429 18.448 1.00 0.00 C
|
| 673 |
+
ATOM 672 CB LYS A 84 -7.277 9.422 20.061 1.00 0.00 C
|
| 674 |
+
ATOM 673 O LYS A 84 -6.047 8.314 17.290 1.00 0.00 O
|
| 675 |
+
ATOM 674 CG LYS A 84 -7.630 10.540 21.030 1.00 0.00 C
|
| 676 |
+
ATOM 675 CD LYS A 84 -6.635 10.615 22.182 1.00 0.00 C
|
| 677 |
+
ATOM 676 CE LYS A 84 -7.052 11.654 23.213 1.00 0.00 C
|
| 678 |
+
ATOM 677 NZ LYS A 84 -6.113 11.689 24.375 1.00 0.00 N
|
| 679 |
+
ATOM 678 N PRO A 85 -4.855 7.522 19.094 1.00 0.00 N
|
| 680 |
+
ATOM 679 CA PRO A 85 -4.616 6.229 18.450 1.00 0.00 C
|
| 681 |
+
ATOM 680 C PRO A 85 -5.886 5.393 18.314 1.00 0.00 C
|
| 682 |
+
ATOM 681 CB PRO A 85 -3.612 5.549 19.385 1.00 0.00 C
|
| 683 |
+
ATOM 682 O PRO A 85 -6.827 5.563 19.093 1.00 0.00 O
|
| 684 |
+
ATOM 683 CG PRO A 85 -3.889 6.134 20.732 1.00 0.00 C
|
| 685 |
+
ATOM 684 CD PRO A 85 -4.344 7.553 20.552 1.00 0.00 C
|
| 686 |
+
ATOM 685 N PHE A 86 -5.903 4.542 17.306 1.00 0.00 N
|
| 687 |
+
ATOM 686 CA PHE A 86 -6.988 3.586 17.122 1.00 0.00 C
|
| 688 |
+
ATOM 687 C PHE A 86 -6.449 2.235 16.667 1.00 0.00 C
|
| 689 |
+
ATOM 688 CB PHE A 86 -8.005 4.114 16.105 1.00 0.00 C
|
| 690 |
+
ATOM 689 O PHE A 86 -5.361 2.157 16.094 1.00 0.00 O
|
| 691 |
+
ATOM 690 CG PHE A 86 -7.469 4.204 14.702 1.00 0.00 C
|
| 692 |
+
ATOM 691 CD1 PHE A 86 -7.004 5.411 14.195 1.00 0.00 C
|
| 693 |
+
ATOM 692 CD2 PHE A 86 -7.431 3.079 13.888 1.00 0.00 C
|
| 694 |
+
ATOM 693 CE1 PHE A 86 -6.509 5.496 12.896 1.00 0.00 C
|
| 695 |
+
ATOM 694 CE2 PHE A 86 -6.937 3.156 12.589 1.00 0.00 C
|
| 696 |
+
ATOM 695 CZ PHE A 86 -6.477 4.365 12.095 1.00 0.00 C
|
| 697 |
+
ATOM 696 N LYS A 87 -7.157 1.190 16.997 1.00 0.00 N
|
| 698 |
+
ATOM 697 CA LYS A 87 -7.034 -0.159 16.450 1.00 0.00 C
|
| 699 |
+
ATOM 698 C LYS A 87 -8.321 -0.587 15.751 1.00 0.00 C
|
| 700 |
+
ATOM 699 CB LYS A 87 -6.681 -1.156 17.555 1.00 0.00 C
|
| 701 |
+
ATOM 700 O LYS A 87 -9.379 -0.664 16.379 1.00 0.00 O
|
| 702 |
+
ATOM 701 CG LYS A 87 -6.541 -2.591 17.071 1.00 0.00 C
|
| 703 |
+
ATOM 702 CD LYS A 87 -6.061 -3.513 18.185 1.00 0.00 C
|
| 704 |
+
ATOM 703 CE LYS A 87 -7.228 -4.153 18.925 1.00 0.00 C
|
| 705 |
+
ATOM 704 NZ LYS A 87 -6.762 -5.145 19.939 1.00 0.00 N
|
| 706 |
+
ATOM 705 N ILE A 88 -8.284 -0.811 14.414 1.00 0.00 N
|
| 707 |
+
ATOM 706 CA ILE A 88 -9.385 -1.421 13.678 1.00 0.00 C
|
| 708 |
+
ATOM 707 C ILE A 88 -9.081 -2.896 13.422 1.00 0.00 C
|
| 709 |
+
ATOM 708 CB ILE A 88 -9.647 -0.688 12.343 1.00 0.00 C
|
| 710 |
+
ATOM 709 O ILE A 88 -7.977 -3.243 12.997 1.00 0.00 O
|
| 711 |
+
ATOM 710 CG1 ILE A 88 -9.942 0.795 12.597 1.00 0.00 C
|
| 712 |
+
ATOM 711 CG2 ILE A 88 -10.797 -1.352 11.580 1.00 0.00 C
|
| 713 |
+
ATOM 712 CD1 ILE A 88 -9.911 1.656 11.342 1.00 0.00 C
|
| 714 |
+
ATOM 713 N GLN A 89 -10.043 -3.749 13.686 1.00 0.00 N
|
| 715 |
+
ATOM 714 CA GLN A 89 -10.003 -5.158 13.309 1.00 0.00 C
|
| 716 |
+
ATOM 715 C GLN A 89 -11.183 -5.521 12.410 1.00 0.00 C
|
| 717 |
+
ATOM 716 CB GLN A 89 -9.999 -6.046 14.554 1.00 0.00 C
|
| 718 |
+
ATOM 717 O GLN A 89 -12.333 -5.220 12.736 1.00 0.00 O
|
| 719 |
+
ATOM 718 CG GLN A 89 -8.739 -5.916 15.399 1.00 0.00 C
|
| 720 |
+
ATOM 719 CD GLN A 89 -8.784 -6.764 16.656 1.00 0.00 C
|
| 721 |
+
ATOM 720 NE2 GLN A 89 -7.968 -7.812 16.693 1.00 0.00 N
|
| 722 |
+
ATOM 721 OE1 GLN A 89 -9.545 -6.479 17.587 1.00 0.00 O
|
| 723 |
+
ATOM 722 N VAL A 90 -10.893 -6.117 11.249 1.00 0.00 N
|
| 724 |
+
ATOM 723 CA VAL A 90 -11.915 -6.635 10.345 1.00 0.00 C
|
| 725 |
+
ATOM 724 C VAL A 90 -11.784 -8.152 10.232 1.00 0.00 C
|
| 726 |
+
ATOM 725 CB VAL A 90 -11.818 -5.986 8.946 1.00 0.00 C
|
| 727 |
+
ATOM 726 O VAL A 90 -10.791 -8.658 9.705 1.00 0.00 O
|
| 728 |
+
ATOM 727 CG1 VAL A 90 -12.975 -6.441 8.058 1.00 0.00 C
|
| 729 |
+
ATOM 728 CG2 VAL A 90 -11.798 -4.464 9.064 1.00 0.00 C
|
| 730 |
+
ATOM 729 N LEU A 91 -12.737 -8.868 10.769 1.00 0.00 N
|
| 731 |
+
ATOM 730 CA LEU A 91 -12.796 -10.320 10.643 1.00 0.00 C
|
| 732 |
+
ATOM 731 C LEU A 91 -13.656 -10.728 9.453 1.00 0.00 C
|
| 733 |
+
ATOM 732 CB LEU A 91 -13.349 -10.948 11.926 1.00 0.00 C
|
| 734 |
+
ATOM 733 O LEU A 91 -14.813 -10.313 9.345 1.00 0.00 O
|
| 735 |
+
ATOM 734 CG LEU A 91 -13.468 -12.472 11.938 1.00 0.00 C
|
| 736 |
+
ATOM 735 CD1 LEU A 91 -12.091 -13.113 11.793 1.00 0.00 C
|
| 737 |
+
ATOM 736 CD2 LEU A 91 -14.151 -12.946 13.217 1.00 0.00 C
|
| 738 |
+
ATOM 737 N VAL A 92 -13.096 -11.573 8.599 1.00 0.00 N
|
| 739 |
+
ATOM 738 CA VAL A 92 -13.841 -12.133 7.476 1.00 0.00 C
|
| 740 |
+
ATOM 739 C VAL A 92 -14.636 -13.351 7.941 1.00 0.00 C
|
| 741 |
+
ATOM 740 CB VAL A 92 -12.904 -12.519 6.311 1.00 0.00 C
|
| 742 |
+
ATOM 741 O VAL A 92 -14.059 -14.334 8.411 1.00 0.00 O
|
| 743 |
+
ATOM 742 CG1 VAL A 92 -13.712 -13.000 5.106 1.00 0.00 C
|
| 744 |
+
ATOM 743 CG2 VAL A 92 -12.016 -11.338 5.925 1.00 0.00 C
|
| 745 |
+
ATOM 744 N GLU A 93 -15.938 -13.251 7.813 1.00 0.00 N
|
| 746 |
+
ATOM 745 CA GLU A 93 -16.843 -14.371 8.053 1.00 0.00 C
|
| 747 |
+
ATOM 746 C GLU A 93 -17.457 -14.872 6.749 1.00 0.00 C
|
| 748 |
+
ATOM 747 CB GLU A 93 -17.947 -13.969 9.035 1.00 0.00 C
|
| 749 |
+
ATOM 748 O GLU A 93 -17.352 -14.214 5.713 1.00 0.00 O
|
| 750 |
+
ATOM 749 CG GLU A 93 -17.436 -13.614 10.423 1.00 0.00 C
|
| 751 |
+
ATOM 750 CD GLU A 93 -17.018 -14.828 11.237 1.00 0.00 C
|
| 752 |
+
ATOM 751 OE1 GLU A 93 -16.629 -14.665 12.415 1.00 0.00 O
|
| 753 |
+
ATOM 752 OE2 GLU A 93 -17.077 -15.952 10.690 1.00 0.00 O
|
| 754 |
+
ATOM 753 N PRO A 94 -18.065 -16.065 6.718 1.00 0.00 N
|
| 755 |
+
ATOM 754 CA PRO A 94 -18.589 -16.639 5.476 1.00 0.00 C
|
| 756 |
+
ATOM 755 C PRO A 94 -19.633 -15.746 4.808 1.00 0.00 C
|
| 757 |
+
ATOM 756 CB PRO A 94 -19.212 -17.960 5.934 1.00 0.00 C
|
| 758 |
+
ATOM 757 O PRO A 94 -19.756 -15.747 3.581 1.00 0.00 O
|
| 759 |
+
ATOM 758 CG PRO A 94 -18.402 -18.374 7.119 1.00 0.00 C
|
| 760 |
+
ATOM 759 CD PRO A 94 -18.041 -17.145 7.904 1.00 0.00 C
|
| 761 |
+
ATOM 760 N ASP A 95 -20.323 -14.930 5.643 1.00 0.00 N
|
| 762 |
+
ATOM 761 CA ASP A 95 -21.460 -14.217 5.069 1.00 0.00 C
|
| 763 |
+
ATOM 762 C ASP A 95 -21.374 -12.721 5.363 1.00 0.00 C
|
| 764 |
+
ATOM 763 CB ASP A 95 -22.776 -14.784 5.609 1.00 0.00 C
|
| 765 |
+
ATOM 764 O ASP A 95 -22.189 -11.939 4.870 1.00 0.00 O
|
| 766 |
+
ATOM 765 CG ASP A 95 -22.857 -14.757 7.125 1.00 0.00 C
|
| 767 |
+
ATOM 766 OD1 ASP A 95 -21.848 -14.425 7.783 1.00 0.00 O
|
| 768 |
+
ATOM 767 OD2 ASP A 95 -23.938 -15.073 7.665 1.00 0.00 O
|
| 769 |
+
ATOM 768 N HIS A 96 -20.458 -12.264 6.148 1.00 0.00 N
|
| 770 |
+
ATOM 769 CA HIS A 96 -20.332 -10.848 6.480 1.00 0.00 C
|
| 771 |
+
ATOM 770 C HIS A 96 -18.898 -10.496 6.854 1.00 0.00 C
|
| 772 |
+
ATOM 771 CB HIS A 96 -21.280 -10.481 7.623 1.00 0.00 C
|
| 773 |
+
ATOM 772 O HIS A 96 -18.085 -11.383 7.122 1.00 0.00 O
|
| 774 |
+
ATOM 773 CG HIS A 96 -20.992 -11.208 8.898 1.00 0.00 C
|
| 775 |
+
ATOM 774 CD2 HIS A 96 -20.283 -10.840 9.990 1.00 0.00 C
|
| 776 |
+
ATOM 775 ND1 HIS A 96 -21.457 -12.480 9.150 1.00 0.00 N
|
| 777 |
+
ATOM 776 CE1 HIS A 96 -21.045 -12.864 10.347 1.00 0.00 C
|
| 778 |
+
ATOM 777 NE2 HIS A 96 -20.331 -11.887 10.878 1.00 0.00 N
|
| 779 |
+
ATOM 778 N PHE A 97 -18.568 -9.191 6.756 1.00 0.00 N
|
| 780 |
+
ATOM 779 CA PHE A 97 -17.450 -8.614 7.494 1.00 0.00 C
|
| 781 |
+
ATOM 780 C PHE A 97 -17.882 -8.198 8.894 1.00 0.00 C
|
| 782 |
+
ATOM 781 CB PHE A 97 -16.873 -7.409 6.743 1.00 0.00 C
|
| 783 |
+
ATOM 782 O PHE A 97 -18.920 -7.554 9.064 1.00 0.00 O
|
| 784 |
+
ATOM 783 CG PHE A 97 -16.244 -7.762 5.421 1.00 0.00 C
|
| 785 |
+
ATOM 784 CD1 PHE A 97 -15.026 -8.428 5.371 1.00 0.00 C
|
| 786 |
+
ATOM 785 CD2 PHE A 97 -16.874 -7.427 4.229 1.00 0.00 C
|
| 787 |
+
ATOM 786 CE1 PHE A 97 -14.442 -8.755 4.150 1.00 0.00 C
|
| 788 |
+
ATOM 787 CE2 PHE A 97 -16.295 -7.751 3.005 1.00 0.00 C
|
| 789 |
+
ATOM 788 CZ PHE A 97 -15.080 -8.415 2.967 1.00 0.00 C
|
| 790 |
+
ATOM 789 N LYS A 98 -17.063 -8.572 9.889 1.00 0.00 N
|
| 791 |
+
ATOM 790 CA LYS A 98 -17.247 -8.095 11.257 1.00 0.00 C
|
| 792 |
+
ATOM 791 C LYS A 98 -16.170 -7.082 11.636 1.00 0.00 C
|
| 793 |
+
ATOM 792 CB LYS A 98 -17.234 -9.266 12.241 1.00 0.00 C
|
| 794 |
+
ATOM 793 O LYS A 98 -14.975 -7.366 11.524 1.00 0.00 O
|
| 795 |
+
ATOM 794 CG LYS A 98 -17.823 -8.935 13.604 1.00 0.00 C
|
| 796 |
+
ATOM 795 CD LYS A 98 -17.821 -10.150 14.523 1.00 0.00 C
|
| 797 |
+
ATOM 796 CE LYS A 98 -18.839 -10.003 15.646 1.00 0.00 C
|
| 798 |
+
ATOM 797 NZ LYS A 98 -18.919 -11.237 16.486 1.00 0.00 N
|
| 799 |
+
ATOM 798 N VAL A 99 -16.631 -5.854 12.102 1.00 0.00 N
|
| 800 |
+
ATOM 799 CA VAL A 99 -15.692 -4.783 12.422 1.00 0.00 C
|
| 801 |
+
ATOM 800 C VAL A 99 -15.708 -4.513 13.924 1.00 0.00 C
|
| 802 |
+
ATOM 801 CB VAL A 99 -16.020 -3.490 11.644 1.00 0.00 C
|
| 803 |
+
ATOM 802 O VAL A 99 -16.776 -4.366 14.524 1.00 0.00 O
|
| 804 |
+
ATOM 803 CG1 VAL A 99 -14.978 -2.410 11.927 1.00 0.00 C
|
| 805 |
+
ATOM 804 CG2 VAL A 99 -16.103 -3.776 10.145 1.00 0.00 C
|
| 806 |
+
ATOM 805 N ALA A 100 -14.524 -4.479 14.539 1.00 0.00 N
|
| 807 |
+
ATOM 806 CA ALA A 100 -14.291 -3.972 15.888 1.00 0.00 C
|
| 808 |
+
ATOM 807 C ALA A 100 -13.328 -2.788 15.870 1.00 0.00 C
|
| 809 |
+
ATOM 808 CB ALA A 100 -13.749 -5.080 16.787 1.00 0.00 C
|
| 810 |
+
ATOM 809 O ALA A 100 -12.403 -2.744 15.055 1.00 0.00 O
|
| 811 |
+
ATOM 810 N VAL A 101 -13.561 -1.842 16.705 1.00 0.00 N
|
| 812 |
+
ATOM 811 CA VAL A 101 -12.658 -0.716 16.921 1.00 0.00 C
|
| 813 |
+
ATOM 812 C VAL A 101 -12.292 -0.623 18.400 1.00 0.00 C
|
| 814 |
+
ATOM 813 CB VAL A 101 -13.283 0.613 16.442 1.00 0.00 C
|
| 815 |
+
ATOM 814 O VAL A 101 -13.170 -0.647 19.266 1.00 0.00 O
|
| 816 |
+
ATOM 815 CG1 VAL A 101 -12.316 1.774 16.661 1.00 0.00 C
|
| 817 |
+
ATOM 816 CG2 VAL A 101 -13.681 0.515 14.970 1.00 0.00 C
|
| 818 |
+
ATOM 817 N ASN A 102 -10.971 -0.618 18.644 1.00 0.00 N
|
| 819 |
+
ATOM 818 CA ASN A 102 -10.415 -0.584 19.992 1.00 0.00 C
|
| 820 |
+
ATOM 819 C ASN A 102 -10.969 -1.714 20.856 1.00 0.00 C
|
| 821 |
+
ATOM 820 CB ASN A 102 -10.687 0.769 20.653 1.00 0.00 C
|
| 822 |
+
ATOM 821 O ASN A 102 -11.455 -1.475 21.962 1.00 0.00 O
|
| 823 |
+
ATOM 822 CG ASN A 102 -10.065 1.924 19.893 1.00 0.00 C
|
| 824 |
+
ATOM 823 ND2 ASN A 102 -10.678 3.098 19.992 1.00 0.00 N
|
| 825 |
+
ATOM 824 OD1 ASN A 102 -9.042 1.763 19.222 1.00 0.00 O
|
| 826 |
+
ATOM 825 N ASP A 103 -11.034 -2.876 20.215 1.00 0.00 N
|
| 827 |
+
ATOM 826 CA ASP A 103 -11.370 -4.173 20.794 1.00 0.00 C
|
| 828 |
+
ATOM 827 C ASP A 103 -12.853 -4.248 21.151 1.00 0.00 C
|
| 829 |
+
ATOM 828 CB ASP A 103 -10.516 -4.444 22.034 1.00 0.00 C
|
| 830 |
+
ATOM 829 O ASP A 103 -13.292 -5.198 21.802 1.00 0.00 O
|
| 831 |
+
ATOM 830 CG ASP A 103 -9.025 -4.407 21.747 1.00 0.00 C
|
| 832 |
+
ATOM 831 OD1 ASP A 103 -8.587 -4.975 20.724 1.00 0.00 O
|
| 833 |
+
ATOM 832 OD2 ASP A 103 -8.282 -3.807 22.554 1.00 0.00 O
|
| 834 |
+
ATOM 833 N ALA A 104 -13.710 -3.296 20.732 1.00 0.00 N
|
| 835 |
+
ATOM 834 CA ALA A 104 -15.164 -3.310 20.877 1.00 0.00 C
|
| 836 |
+
ATOM 835 C ALA A 104 -15.847 -3.570 19.537 1.00 0.00 C
|
| 837 |
+
ATOM 836 CB ALA A 104 -15.651 -1.991 21.472 1.00 0.00 C
|
| 838 |
+
ATOM 837 O ALA A 104 -15.506 -2.949 18.529 1.00 0.00 O
|
| 839 |
+
ATOM 838 N HIS A 105 -16.844 -4.482 19.603 1.00 0.00 N
|
| 840 |
+
ATOM 839 CA HIS A 105 -17.640 -4.717 18.404 1.00 0.00 C
|
| 841 |
+
ATOM 840 C HIS A 105 -18.333 -3.439 17.944 1.00 0.00 C
|
| 842 |
+
ATOM 841 CB HIS A 105 -18.675 -5.815 18.654 1.00 0.00 C
|
| 843 |
+
ATOM 842 O HIS A 105 -18.953 -2.740 18.749 1.00 0.00 O
|
| 844 |
+
ATOM 843 CG HIS A 105 -19.598 -6.044 17.500 1.00 0.00 C
|
| 845 |
+
ATOM 844 CD2 HIS A 105 -20.900 -5.720 17.324 1.00 0.00 C
|
| 846 |
+
ATOM 845 ND1 HIS A 105 -19.201 -6.685 16.346 1.00 0.00 N
|
| 847 |
+
ATOM 846 CE1 HIS A 105 -20.222 -6.743 15.508 1.00 0.00 C
|
| 848 |
+
ATOM 847 NE2 HIS A 105 -21.266 -6.165 16.078 1.00 0.00 N
|
| 849 |
+
ATOM 848 N LEU A 106 -18.230 -3.177 16.587 1.00 0.00 N
|
| 850 |
+
ATOM 849 CA LEU A 106 -18.828 -1.956 16.054 1.00 0.00 C
|
| 851 |
+
ATOM 850 C LEU A 106 -19.985 -2.284 15.116 1.00 0.00 C
|
| 852 |
+
ATOM 851 CB LEU A 106 -17.777 -1.122 15.316 1.00 0.00 C
|
| 853 |
+
ATOM 852 O LEU A 106 -21.095 -1.774 15.292 1.00 0.00 O
|
| 854 |
+
ATOM 853 CG LEU A 106 -18.266 0.189 14.699 1.00 0.00 C
|
| 855 |
+
ATOM 854 CD1 LEU A 106 -18.748 1.141 15.788 1.00 0.00 C
|
| 856 |
+
ATOM 855 CD2 LEU A 106 -17.160 0.833 13.869 1.00 0.00 C
|
| 857 |
+
ATOM 856 N LEU A 107 -19.702 -3.152 14.094 1.00 0.00 N
|
| 858 |
+
ATOM 857 CA LEU A 107 -20.749 -3.452 13.123 1.00 0.00 C
|
| 859 |
+
ATOM 858 C LEU A 107 -20.460 -4.766 12.404 1.00 0.00 C
|
| 860 |
+
ATOM 859 CB LEU A 107 -20.877 -2.317 12.104 1.00 0.00 C
|
| 861 |
+
ATOM 860 O LEU A 107 -19.361 -5.313 12.519 1.00 0.00 O
|
| 862 |
+
ATOM 861 CG LEU A 107 -19.643 -2.034 11.246 1.00 0.00 C
|
| 863 |
+
ATOM 862 CD1 LEU A 107 -19.581 -3.000 10.069 1.00 0.00 C
|
| 864 |
+
ATOM 863 CD2 LEU A 107 -19.652 -0.588 10.758 1.00 0.00 C
|
| 865 |
+
ATOM 864 N GLN A 108 -21.506 -5.281 11.732 1.00 0.00 N
|
| 866 |
+
ATOM 865 CA GLN A 108 -21.403 -6.321 10.715 1.00 0.00 C
|
| 867 |
+
ATOM 866 C GLN A 108 -21.889 -5.816 9.359 1.00 0.00 C
|
| 868 |
+
ATOM 867 CB GLN A 108 -22.200 -7.560 11.129 1.00 0.00 C
|
| 869 |
+
ATOM 868 O GLN A 108 -22.877 -5.084 9.282 1.00 0.00 O
|
| 870 |
+
ATOM 869 CG GLN A 108 -21.648 -8.262 12.362 1.00 0.00 C
|
| 871 |
+
ATOM 870 CD GLN A 108 -22.487 -9.455 12.783 1.00 0.00 C
|
| 872 |
+
ATOM 871 NE2 GLN A 108 -22.147 -10.046 13.923 1.00 0.00 N
|
| 873 |
+
ATOM 872 OE1 GLN A 108 -23.432 -9.841 12.089 1.00 0.00 O
|
| 874 |
+
ATOM 873 N TYR A 109 -21.180 -6.142 8.347 1.00 0.00 N
|
| 875 |
+
ATOM 874 CA TYR A 109 -21.571 -5.807 6.982 1.00 0.00 C
|
| 876 |
+
ATOM 875 C TYR A 109 -21.756 -7.065 6.143 1.00 0.00 C
|
| 877 |
+
ATOM 876 CB TYR A 109 -20.525 -4.894 6.333 1.00 0.00 C
|
| 878 |
+
ATOM 877 O TYR A 109 -20.782 -7.745 5.809 1.00 0.00 O
|
| 879 |
+
ATOM 878 CG TYR A 109 -20.920 -4.401 4.962 1.00 0.00 C
|
| 880 |
+
ATOM 879 CD1 TYR A 109 -20.473 -5.047 3.812 1.00 0.00 C
|
| 881 |
+
ATOM 880 CD2 TYR A 109 -21.738 -3.286 4.814 1.00 0.00 C
|
| 882 |
+
ATOM 881 CE1 TYR A 109 -20.832 -4.593 2.546 1.00 0.00 C
|
| 883 |
+
ATOM 882 CE2 TYR A 109 -22.103 -2.823 3.554 1.00 0.00 C
|
| 884 |
+
ATOM 883 OH TYR A 109 -22.005 -3.030 1.178 1.00 0.00 O
|
| 885 |
+
ATOM 884 CZ TYR A 109 -21.647 -3.483 2.428 1.00 0.00 C
|
| 886 |
+
ATOM 885 N ASN A 110 -23.033 -7.360 5.759 1.00 0.00 N
|
| 887 |
+
ATOM 886 CA ASN A 110 -23.324 -8.555 4.975 1.00 0.00 C
|
| 888 |
+
ATOM 887 C ASN A 110 -22.717 -8.470 3.578 1.00 0.00 C
|
| 889 |
+
ATOM 888 CB ASN A 110 -24.834 -8.784 4.886 1.00 0.00 C
|
| 890 |
+
ATOM 889 O ASN A 110 -22.861 -7.454 2.895 1.00 0.00 O
|
| 891 |
+
ATOM 890 CG ASN A 110 -25.447 -9.166 6.218 1.00 0.00 C
|
| 892 |
+
ATOM 891 ND2 ASN A 110 -26.713 -8.815 6.411 1.00 0.00 N
|
| 893 |
+
ATOM 892 OD1 ASN A 110 -24.788 -9.771 7.068 1.00 0.00 O
|
| 894 |
+
ATOM 893 N HIS A 111 -22.051 -9.562 3.219 1.00 0.00 N
|
| 895 |
+
ATOM 894 CA HIS A 111 -21.409 -9.601 1.909 1.00 0.00 C
|
| 896 |
+
ATOM 895 C HIS A 111 -22.424 -9.385 0.792 1.00 0.00 C
|
| 897 |
+
ATOM 896 CB HIS A 111 -20.682 -10.932 1.709 1.00 0.00 C
|
| 898 |
+
ATOM 897 O HIS A 111 -23.422 -10.105 0.707 1.00 0.00 O
|
| 899 |
+
ATOM 898 CG HIS A 111 -19.569 -11.160 2.681 1.00 0.00 C
|
| 900 |
+
ATOM 899 CD2 HIS A 111 -19.184 -12.275 3.346 1.00 0.00 C
|
| 901 |
+
ATOM 900 ND1 HIS A 111 -18.703 -10.160 3.068 1.00 0.00 N
|
| 902 |
+
ATOM 901 CE1 HIS A 111 -17.830 -10.652 3.931 1.00 0.00 C
|
| 903 |
+
ATOM 902 NE2 HIS A 111 -18.100 -11.933 4.117 1.00 0.00 N
|
| 904 |
+
ATOM 903 N ARG A 112 -22.118 -8.517 -0.089 1.00 0.00 N
|
| 905 |
+
ATOM 904 CA ARG A 112 -22.874 -8.339 -1.324 1.00 0.00 C
|
| 906 |
+
ATOM 905 C ARG A 112 -22.132 -8.941 -2.513 1.00 0.00 C
|
| 907 |
+
ATOM 906 CB ARG A 112 -23.152 -6.855 -1.576 1.00 0.00 C
|
| 908 |
+
ATOM 907 O ARG A 112 -22.711 -9.119 -3.587 1.00 0.00 O
|
| 909 |
+
ATOM 908 CG ARG A 112 -23.979 -6.191 -0.487 1.00 0.00 C
|
| 910 |
+
ATOM 909 CD ARG A 112 -24.250 -4.725 -0.801 1.00 0.00 C
|
| 911 |
+
ATOM 910 NE ARG A 112 -24.894 -4.045 0.319 1.00 0.00 N
|
| 912 |
+
ATOM 911 NH1 ARG A 112 -24.800 -1.944 -0.636 1.00 0.00 N
|
| 913 |
+
ATOM 912 NH2 ARG A 112 -25.732 -2.224 1.439 1.00 0.00 N
|
| 914 |
+
ATOM 913 CZ ARG A 112 -25.140 -2.739 0.371 1.00 0.00 C
|
| 915 |
+
ATOM 914 N VAL A 113 -20.875 -9.202 -2.264 1.00 0.00 N
|
| 916 |
+
ATOM 915 CA VAL A 113 -20.003 -9.912 -3.194 1.00 0.00 C
|
| 917 |
+
ATOM 916 C VAL A 113 -19.756 -11.332 -2.690 1.00 0.00 C
|
| 918 |
+
ATOM 917 CB VAL A 113 -18.659 -9.175 -3.389 1.00 0.00 C
|
| 919 |
+
ATOM 918 O VAL A 113 -19.306 -11.526 -1.558 1.00 0.00 O
|
| 920 |
+
ATOM 919 CG1 VAL A 113 -17.736 -9.968 -4.312 1.00 0.00 C
|
| 921 |
+
ATOM 920 CG2 VAL A 113 -18.897 -7.771 -3.942 1.00 0.00 C
|
| 922 |
+
ATOM 921 N LYS A 114 -19.981 -12.307 -3.551 1.00 0.00 N
|
| 923 |
+
ATOM 922 CA LYS A 114 -19.910 -13.704 -3.129 1.00 0.00 C
|
| 924 |
+
ATOM 923 C LYS A 114 -18.512 -14.274 -3.352 1.00 0.00 C
|
| 925 |
+
ATOM 924 CB LYS A 114 -20.946 -14.544 -3.877 1.00 0.00 C
|
| 926 |
+
ATOM 925 O LYS A 114 -18.071 -15.156 -2.613 1.00 0.00 O
|
| 927 |
+
ATOM 926 CG LYS A 114 -22.388 -14.184 -3.552 1.00 0.00 C
|
| 928 |
+
ATOM 927 CD LYS A 114 -23.218 -15.423 -3.246 1.00 0.00 C
|
| 929 |
+
ATOM 928 CE LYS A 114 -24.673 -15.068 -2.969 1.00 0.00 C
|
| 930 |
+
ATOM 929 NZ LYS A 114 -25.469 -16.267 -2.569 1.00 0.00 N
|
| 931 |
+
ATOM 930 N LYS A 115 -17.813 -13.819 -4.305 1.00 0.00 N
|
| 932 |
+
ATOM 931 CA LYS A 115 -16.480 -14.325 -4.618 1.00 0.00 C
|
| 933 |
+
ATOM 932 C LYS A 115 -15.416 -13.634 -3.770 1.00 0.00 C
|
| 934 |
+
ATOM 933 CB LYS A 115 -16.168 -14.136 -6.104 1.00 0.00 C
|
| 935 |
+
ATOM 934 O LYS A 115 -14.633 -12.831 -4.280 1.00 0.00 O
|
| 936 |
+
ATOM 935 CG LYS A 115 -17.061 -14.948 -7.031 1.00 0.00 C
|
| 937 |
+
ATOM 936 CD LYS A 115 -16.662 -14.768 -8.491 1.00 0.00 C
|
| 938 |
+
ATOM 937 CE LYS A 115 -17.587 -15.537 -9.423 1.00 0.00 C
|
| 939 |
+
ATOM 938 NZ LYS A 115 -17.219 -15.338 -10.856 1.00 0.00 N
|
| 940 |
+
ATOM 939 N LEU A 116 -15.251 -14.059 -2.506 1.00 0.00 N
|
| 941 |
+
ATOM 940 CA LEU A 116 -14.405 -13.430 -1.498 1.00 0.00 C
|
| 942 |
+
ATOM 941 C LEU A 116 -12.931 -13.557 -1.869 1.00 0.00 C
|
| 943 |
+
ATOM 942 CB LEU A 116 -14.653 -14.056 -0.123 1.00 0.00 C
|
| 944 |
+
ATOM 943 O LEU A 116 -12.144 -12.640 -1.624 1.00 0.00 O
|
| 945 |
+
ATOM 944 CG LEU A 116 -16.061 -13.896 0.451 1.00 0.00 C
|
| 946 |
+
ATOM 945 CD1 LEU A 116 -16.137 -14.504 1.847 1.00 0.00 C
|
| 947 |
+
ATOM 946 CD2 LEU A 116 -16.464 -12.426 0.479 1.00 0.00 C
|
| 948 |
+
ATOM 947 N ASN A 117 -12.650 -14.702 -2.477 1.00 0.00 N
|
| 949 |
+
ATOM 948 CA ASN A 117 -11.275 -15.004 -2.862 1.00 0.00 C
|
| 950 |
+
ATOM 949 C ASN A 117 -10.769 -14.044 -3.934 1.00 0.00 C
|
| 951 |
+
ATOM 950 CB ASN A 117 -11.159 -16.451 -3.346 1.00 0.00 C
|
| 952 |
+
ATOM 951 O ASN A 117 -9.567 -13.981 -4.199 1.00 0.00 O
|
| 953 |
+
ATOM 952 CG ASN A 117 -11.971 -16.714 -4.600 1.00 0.00 C
|
| 954 |
+
ATOM 953 ND2 ASN A 117 -11.370 -17.407 -5.559 1.00 0.00 N
|
| 955 |
+
ATOM 954 OD1 ASN A 117 -13.126 -16.297 -4.705 1.00 0.00 O
|
| 956 |
+
ATOM 955 N GLU A 118 -11.648 -13.303 -4.526 1.00 0.00 N
|
| 957 |
+
ATOM 956 CA GLU A 118 -11.258 -12.325 -5.536 1.00 0.00 C
|
| 958 |
+
ATOM 957 C GLU A 118 -10.953 -10.970 -4.903 1.00 0.00 C
|
| 959 |
+
ATOM 958 CB GLU A 118 -12.354 -12.177 -6.594 1.00 0.00 C
|
| 960 |
+
ATOM 959 O GLU A 118 -10.448 -10.066 -5.573 1.00 0.00 O
|
| 961 |
+
ATOM 960 CG GLU A 118 -12.548 -13.415 -7.457 1.00 0.00 C
|
| 962 |
+
ATOM 961 CD GLU A 118 -13.649 -13.257 -8.494 1.00 0.00 C
|
| 963 |
+
ATOM 962 OE1 GLU A 118 -13.999 -14.256 -9.164 1.00 0.00 O
|
| 964 |
+
ATOM 963 OE2 GLU A 118 -14.164 -12.127 -8.638 1.00 0.00 O
|
| 965 |
+
ATOM 964 N ILE A 119 -11.273 -10.786 -3.661 1.00 0.00 N
|
| 966 |
+
ATOM 965 CA ILE A 119 -10.896 -9.585 -2.925 1.00 0.00 C
|
| 967 |
+
ATOM 966 C ILE A 119 -9.396 -9.606 -2.636 1.00 0.00 C
|
| 968 |
+
ATOM 967 CB ILE A 119 -11.693 -9.455 -1.607 1.00 0.00 C
|
| 969 |
+
ATOM 968 O ILE A 119 -8.956 -10.199 -1.650 1.00 0.00 O
|
| 970 |
+
ATOM 969 CG1 ILE A 119 -13.198 -9.544 -1.883 1.00 0.00 C
|
| 971 |
+
ATOM 970 CG2 ILE A 119 -11.343 -8.148 -0.891 1.00 0.00 C
|
| 972 |
+
ATOM 971 CD1 ILE A 119 -14.055 -9.611 -0.626 1.00 0.00 C
|
| 973 |
+
ATOM 972 N SER A 120 -8.612 -8.922 -3.433 1.00 0.00 N
|
| 974 |
+
ATOM 973 CA SER A 120 -7.177 -9.173 -3.520 1.00 0.00 C
|
| 975 |
+
ATOM 974 C SER A 120 -6.380 -8.042 -2.880 1.00 0.00 C
|
| 976 |
+
ATOM 975 CB SER A 120 -6.751 -9.347 -4.978 1.00 0.00 C
|
| 977 |
+
ATOM 976 O SER A 120 -5.155 -8.129 -2.758 1.00 0.00 O
|
| 978 |
+
ATOM 977 OG SER A 120 -7.081 -8.198 -5.740 1.00 0.00 O
|
| 979 |
+
ATOM 978 N LYS A 121 -7.073 -6.994 -2.439 1.00 0.00 N
|
| 980 |
+
ATOM 979 CA LYS A 121 -6.374 -5.813 -1.941 1.00 0.00 C
|
| 981 |
+
ATOM 980 C LYS A 121 -7.227 -5.056 -0.927 1.00 0.00 C
|
| 982 |
+
ATOM 981 CB LYS A 121 -5.988 -4.889 -3.097 1.00 0.00 C
|
| 983 |
+
ATOM 982 O LYS A 121 -8.441 -4.934 -1.100 1.00 0.00 O
|
| 984 |
+
ATOM 983 CG LYS A 121 -5.182 -3.670 -2.672 1.00 0.00 C
|
| 985 |
+
ATOM 984 CD LYS A 121 -4.775 -2.823 -3.871 1.00 0.00 C
|
| 986 |
+
ATOM 985 CE LYS A 121 -5.968 -2.088 -4.468 1.00 0.00 C
|
| 987 |
+
ATOM 986 NZ LYS A 121 -5.567 -1.219 -5.614 1.00 0.00 N
|
| 988 |
+
ATOM 987 N LEU A 122 -6.531 -4.552 0.113 1.00 0.00 N
|
| 989 |
+
ATOM 988 CA LEU A 122 -7.111 -3.529 0.977 1.00 0.00 C
|
| 990 |
+
ATOM 989 C LEU A 122 -6.439 -2.179 0.746 1.00 0.00 C
|
| 991 |
+
ATOM 990 CB LEU A 122 -6.980 -3.931 2.447 1.00 0.00 C
|
| 992 |
+
ATOM 991 O LEU A 122 -5.246 -2.020 1.014 1.00 0.00 O
|
| 993 |
+
ATOM 992 CG LEU A 122 -7.308 -2.849 3.478 1.00 0.00 C
|
| 994 |
+
ATOM 993 CD1 LEU A 122 -8.777 -2.450 3.377 1.00 0.00 C
|
| 995 |
+
ATOM 994 CD2 LEU A 122 -6.977 -3.334 4.885 1.00 0.00 C
|
| 996 |
+
ATOM 995 N GLY A 123 -7.180 -1.199 0.207 1.00 0.00 N
|
| 997 |
+
ATOM 996 CA GLY A 123 -6.748 0.189 0.155 1.00 0.00 C
|
| 998 |
+
ATOM 997 C GLY A 123 -7.066 0.960 1.422 1.00 0.00 C
|
| 999 |
+
ATOM 998 O GLY A 123 -8.199 0.926 1.908 1.00 0.00 O
|
| 1000 |
+
ATOM 999 N ILE A 124 -6.168 1.625 2.049 1.00 0.00 N
|
| 1001 |
+
ATOM 1000 CA ILE A 124 -6.289 2.475 3.228 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 C ILE A 124 -5.974 3.923 2.856 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 CB ILE A 124 -5.355 2.000 4.365 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 O ILE A 124 -4.924 4.208 2.276 1.00 0.00 O
|
| 1005 |
+
ATOM 1004 CG1 ILE A 124 -5.571 0.508 4.644 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 CG2 ILE A 124 -5.579 2.833 5.631 1.00 0.00 C
|
| 1007 |
+
ATOM 1006 CD1 ILE A 124 -4.517 -0.109 5.554 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 N SER A 125 -6.888 4.846 3.158 1.00 0.00 N
|
| 1009 |
+
ATOM 1008 CA SER A 125 -6.716 6.244 2.778 1.00 0.00 C
|
| 1010 |
+
ATOM 1009 C SER A 125 -7.411 7.174 3.767 1.00 0.00 C
|
| 1011 |
+
ATOM 1010 CB SER A 125 -7.257 6.489 1.369 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 O SER A 125 -8.216 6.728 4.587 1.00 0.00 O
|
| 1013 |
+
ATOM 1012 OG SER A 125 -8.651 6.232 1.314 1.00 0.00 O
|
| 1014 |
+
ATOM 1013 N GLY A 126 -7.112 8.510 3.634 1.00 0.00 N
|
| 1015 |
+
ATOM 1014 CA GLY A 126 -7.727 9.529 4.469 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 C GLY A 126 -6.767 10.134 5.476 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 O GLY A 126 -5.563 10.216 5.222 1.00 0.00 O
|
| 1018 |
+
ATOM 1017 N ASP A 127 -7.305 10.660 6.569 1.00 0.00 N
|
| 1019 |
+
ATOM 1018 CA ASP A 127 -6.606 11.562 7.479 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 C ASP A 127 -6.085 10.812 8.703 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 CB ASP A 127 -7.527 12.704 7.915 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 O ASP A 127 -6.487 11.100 9.832 1.00 0.00 O
|
| 1023 |
+
ATOM 1022 CG ASP A 127 -8.086 13.495 6.746 1.00 0.00 C
|
| 1024 |
+
ATOM 1023 OD1 ASP A 127 -7.304 13.915 5.865 1.00 0.00 O
|
| 1025 |
+
ATOM 1024 OD2 ASP A 127 -9.317 13.704 6.706 1.00 0.00 O
|
| 1026 |
+
ATOM 1025 N ILE A 128 -5.111 9.922 8.487 1.00 0.00 N
|
| 1027 |
+
ATOM 1026 CA ILE A 128 -4.538 9.111 9.557 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 C ILE A 128 -3.020 9.052 9.402 1.00 0.00 C
|
| 1029 |
+
ATOM 1028 CB ILE A 128 -5.132 7.685 9.565 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 O ILE A 128 -2.498 9.178 8.292 1.00 0.00 O
|
| 1031 |
+
ATOM 1030 CG1 ILE A 128 -4.845 6.979 8.234 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 CG2 ILE A 128 -6.637 7.728 9.847 1.00 0.00 C
|
| 1033 |
+
ATOM 1032 CD1 ILE A 128 -5.191 5.497 8.233 1.00 0.00 C
|
| 1034 |
+
ATOM 1033 N ASP A 129 -2.355 8.917 10.437 1.00 0.00 N
|
| 1035 |
+
ATOM 1034 CA ASP A 129 -0.992 8.397 10.479 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 C ASP A 129 -0.987 6.887 10.709 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 CB ASP A 129 -0.184 9.098 11.573 1.00 0.00 C
|
| 1038 |
+
ATOM 1037 O ASP A 129 -1.270 6.421 11.814 1.00 0.00 O
|
| 1039 |
+
ATOM 1038 CG ASP A 129 -0.022 10.589 11.328 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 OD1 ASP A 129 0.172 10.997 10.163 1.00 0.00 O
|
| 1041 |
+
ATOM 1040 OD2 ASP A 129 -0.086 11.359 12.309 1.00 0.00 O
|
| 1042 |
+
ATOM 1041 N LEU A 130 -0.679 6.095 9.633 1.00 0.00 N
|
| 1043 |
+
ATOM 1042 CA LEU A 130 -0.768 4.639 9.662 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 C LEU A 130 0.487 4.030 10.280 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CB LEU A 130 -0.973 4.087 8.248 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 O LEU A 130 1.601 4.299 9.827 1.00 0.00 O
|
| 1047 |
+
ATOM 1046 CG LEU A 130 -1.174 2.575 8.134 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 CD1 LEU A 130 -2.440 2.152 8.872 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CD2 LEU A 130 -1.237 2.152 6.670 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 N THR A 131 0.274 3.250 11.285 1.00 0.00 N
|
| 1051 |
+
ATOM 1050 CA THR A 131 1.376 2.599 11.985 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 C THR A 131 1.622 1.201 11.424 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 CB THR A 131 1.101 2.506 13.497 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 O THR A 131 2.763 0.839 11.126 1.00 0.00 O
|
| 1055 |
+
ATOM 1054 CG2 THR A 131 2.296 1.916 14.238 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 OG1 THR A 131 0.836 3.818 14.010 1.00 0.00 O
|
| 1057 |
+
ATOM 1056 N SER A 132 0.637 0.424 11.302 1.00 0.00 N
|
| 1058 |
+
ATOM 1057 CA SER A 132 0.761 -0.922 10.751 1.00 0.00 C
|
| 1059 |
+
ATOM 1058 C SER A 132 -0.548 -1.383 10.121 1.00 0.00 C
|
| 1060 |
+
ATOM 1059 CB SER A 132 1.190 -1.909 11.837 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 O SER A 132 -1.623 -0.907 10.490 1.00 0.00 O
|
| 1062 |
+
ATOM 1061 OG SER A 132 0.126 -2.157 12.739 1.00 0.00 O
|
| 1063 |
+
ATOM 1062 N ALA A 133 -0.445 -2.188 9.147 1.00 0.00 N
|
| 1064 |
+
ATOM 1063 CA ALA A 133 -1.529 -2.954 8.538 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 C ALA A 133 -1.082 -4.379 8.221 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 CB ALA A 133 -2.024 -2.262 7.272 1.00 0.00 C
|
| 1067 |
+
ATOM 1066 O ALA A 133 -0.078 -4.583 7.535 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 N SER A 134 -1.834 -5.344 8.758 1.00 0.00 N
|
| 1069 |
+
ATOM 1068 CA SER A 134 -1.464 -6.745 8.578 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 C SER A 134 -2.692 -7.648 8.603 1.00 0.00 C
|
| 1071 |
+
ATOM 1070 CB SER A 134 -0.476 -7.182 9.660 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 O SER A 134 -3.788 -7.205 8.954 1.00 0.00 O
|
| 1073 |
+
ATOM 1072 OG SER A 134 -1.067 -7.093 10.946 1.00 0.00 O
|
| 1074 |
+
ATOM 1073 N TYR A 135 -2.505 -8.875 8.131 1.00 0.00 N
|
| 1075 |
+
ATOM 1074 CA TYR A 135 -3.550 -9.883 8.272 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 C TYR A 135 -2.983 -11.183 8.828 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CB TYR A 135 -4.231 -10.144 6.924 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 O TYR A 135 -1.795 -11.468 8.668 1.00 0.00 O
|
| 1079 |
+
ATOM 1078 CG TYR A 135 -3.313 -10.745 5.888 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 CD1 TYR A 135 -2.610 -9.937 4.997 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 CD2 TYR A 135 -3.148 -12.124 5.795 1.00 0.00 C
|
| 1082 |
+
ATOM 1081 CE1 TYR A 135 -1.766 -10.487 4.039 1.00 0.00 C
|
| 1083 |
+
ATOM 1082 CE2 TYR A 135 -2.306 -12.685 4.841 1.00 0.00 C
|
| 1084 |
+
ATOM 1083 OH TYR A 135 -0.785 -12.410 3.022 1.00 0.00 O
|
| 1085 |
+
ATOM 1084 CZ TYR A 135 -1.620 -11.859 3.970 1.00 0.00 C
|
| 1086 |
+
ATOM 1085 N THR A 136 -3.762 -11.914 9.504 1.00 0.00 N
|
| 1087 |
+
ATOM 1086 CA THR A 136 -3.460 -13.237 10.039 1.00 0.00 C
|
| 1088 |
+
ATOM 1087 C THR A 136 -4.676 -14.153 9.935 1.00 0.00 C
|
| 1089 |
+
ATOM 1088 CB THR A 136 -3.001 -13.154 11.507 1.00 0.00 C
|
| 1090 |
+
ATOM 1089 O THR A 136 -5.802 -13.682 9.760 1.00 0.00 O
|
| 1091 |
+
ATOM 1090 CG2 THR A 136 -4.152 -12.743 12.420 1.00 0.00 C
|
| 1092 |
+
ATOM 1091 OG1 THR A 136 -2.511 -14.434 11.921 1.00 0.00 O
|
| 1093 |
+
ATOM 1092 N MET A 137 -4.435 -15.475 9.958 1.00 0.00 N
|
| 1094 |
+
ATOM 1093 CA MET A 137 -5.512 -16.452 10.106 1.00 0.00 C
|
| 1095 |
+
ATOM 1094 C MET A 137 -5.798 -16.726 11.578 1.00 0.00 C
|
| 1096 |
+
ATOM 1095 CB MET A 137 -5.157 -17.756 9.390 1.00 0.00 C
|
| 1097 |
+
ATOM 1096 O MET A 137 -4.873 -16.845 12.384 1.00 0.00 O
|
| 1098 |
+
ATOM 1097 CG MET A 137 -4.907 -17.590 7.900 1.00 0.00 C
|
| 1099 |
+
ATOM 1098 SD MET A 137 -6.330 -16.825 7.030 1.00 0.00 S
|
| 1100 |
+
ATOM 1099 CE MET A 137 -7.616 -18.059 7.373 1.00 0.00 C
|
| 1101 |
+
ATOM 1100 N ILE A 138 -7.132 -16.812 11.899 1.00 0.00 N
|
| 1102 |
+
ATOM 1101 CA ILE A 138 -7.449 -17.115 13.290 1.00 0.00 C
|
| 1103 |
+
ATOM 1102 C ILE A 138 -8.343 -18.351 13.357 1.00 0.00 C
|
| 1104 |
+
ATOM 1103 CB ILE A 138 -8.134 -15.919 13.988 1.00 0.00 C
|
| 1105 |
+
ATOM 1104 O ILE A 138 -9.066 -18.655 12.404 1.00 0.00 O
|
| 1106 |
+
ATOM 1105 CG1 ILE A 138 -9.440 -15.559 13.270 1.00 0.00 C
|
| 1107 |
+
ATOM 1106 CG2 ILE A 138 -7.190 -14.715 14.045 1.00 0.00 C
|
| 1108 |
+
ATOM 1107 CD1 ILE A 138 -10.313 -14.572 14.033 1.00 0.00 C
|
| 1109 |
+
ATOM 1108 OXT ILE A 138 -7.869 -18.543 14.457 1.00 0.00 O
|
| 1110 |
+
TER 1109 ILE A 138
|
| 1111 |
+
END
|
6qls/6qls_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N PRO A 1 6.393 4.688 10.211 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA PRO A 1 5.014 4.828 9.735 1.00 0.00 C
|
| 4 |
+
ATOM 3 C PRO A 1 4.863 4.478 8.257 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB PRO A 1 4.705 6.306 9.981 1.00 0.00 C
|
| 6 |
+
ATOM 5 O PRO A 1 5.761 4.755 7.457 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG PRO A 1 5.913 6.840 10.680 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD PRO A 1 6.986 5.789 10.646 1.00 0.00 C
|
| 9 |
+
ATOM 8 N LEU A 2 3.791 3.820 7.819 1.00 0.00 N
|
| 10 |
+
ATOM 9 CA LEU A 2 3.458 3.489 6.438 1.00 0.00 C
|
| 11 |
+
ATOM 10 C LEU A 2 2.867 4.697 5.718 1.00 0.00 C
|
| 12 |
+
ATOM 11 CB LEU A 2 2.473 2.318 6.389 1.00 0.00 C
|
| 13 |
+
ATOM 12 O LEU A 2 2.175 5.513 6.330 1.00 0.00 O
|
| 14 |
+
ATOM 13 CG LEU A 2 2.954 1.002 7.001 1.00 0.00 C
|
| 15 |
+
ATOM 14 CD1 LEU A 2 1.809 -0.004 7.060 1.00 0.00 C
|
| 16 |
+
ATOM 15 CD2 LEU A 2 4.127 0.440 6.207 1.00 0.00 C
|
| 17 |
+
ATOM 16 N ILE A 3 3.162 4.827 4.552 1.00 0.00 N
|
| 18 |
+
ATOM 17 CA ILE A 3 2.702 5.963 3.759 1.00 0.00 C
|
| 19 |
+
ATOM 18 C ILE A 3 1.250 5.745 3.341 1.00 0.00 C
|
| 20 |
+
ATOM 19 CB ILE A 3 3.592 6.181 2.514 1.00 0.00 C
|
| 21 |
+
ATOM 20 O ILE A 3 0.913 4.711 2.757 1.00 0.00 O
|
| 22 |
+
ATOM 21 CG1 ILE A 3 5.026 6.515 2.937 1.00 0.00 C
|
| 23 |
+
ATOM 22 CG2 ILE A 3 3.012 7.282 1.623 1.00 0.00 C
|
| 24 |
+
ATOM 23 CD1 ILE A 3 6.013 6.578 1.779 1.00 0.00 C
|
| 25 |
+
ATOM 24 N VAL A 4 0.399 6.708 3.507 1.00 0.00 N
|
| 26 |
+
ATOM 25 CA VAL A 4 -1.013 6.677 3.143 1.00 0.00 C
|
| 27 |
+
ATOM 26 C VAL A 4 -1.248 7.545 1.910 1.00 0.00 C
|
| 28 |
+
ATOM 27 CB VAL A 4 -1.911 7.151 4.308 1.00 0.00 C
|
| 29 |
+
ATOM 28 O VAL A 4 -0.736 8.665 1.825 1.00 0.00 O
|
| 30 |
+
ATOM 29 CG1 VAL A 4 -3.374 7.208 3.874 1.00 0.00 C
|
| 31 |
+
ATOM 30 CG2 VAL A 4 -1.744 6.233 5.517 1.00 0.00 C
|
| 32 |
+
ATOM 31 N PRO A 5 -1.900 7.100 0.991 1.00 0.00 N
|
| 33 |
+
ATOM 32 CA PRO A 5 -2.697 5.872 0.938 1.00 0.00 C
|
| 34 |
+
ATOM 33 C PRO A 5 -1.835 4.612 0.881 1.00 0.00 C
|
| 35 |
+
ATOM 34 CB PRO A 5 -3.510 6.036 -0.348 1.00 0.00 C
|
| 36 |
+
ATOM 35 O PRO A 5 -0.727 4.642 0.341 1.00 0.00 O
|
| 37 |
+
ATOM 36 CG PRO A 5 -2.649 6.868 -1.242 1.00 0.00 C
|
| 38 |
+
ATOM 37 CD PRO A 5 -1.877 7.837 -0.394 1.00 0.00 C
|
| 39 |
+
ATOM 38 N TYR A 6 -2.268 3.641 1.469 1.00 0.00 N
|
| 40 |
+
ATOM 39 CA TYR A 6 -1.580 2.358 1.573 1.00 0.00 C
|
| 41 |
+
ATOM 40 C TYR A 6 -2.439 1.231 1.012 1.00 0.00 C
|
| 42 |
+
ATOM 41 CB TYR A 6 -1.215 2.061 3.030 1.00 0.00 C
|
| 43 |
+
ATOM 42 O TYR A 6 -3.656 1.213 1.209 1.00 0.00 O
|
| 44 |
+
ATOM 43 CG TYR A 6 -0.401 0.801 3.206 1.00 0.00 C
|
| 45 |
+
ATOM 44 CD1 TYR A 6 0.960 0.781 2.910 1.00 0.00 C
|
| 46 |
+
ATOM 45 CD2 TYR A 6 -0.991 -0.370 3.669 1.00 0.00 C
|
| 47 |
+
ATOM 46 CE1 TYR A 6 1.714 -0.377 3.069 1.00 0.00 C
|
| 48 |
+
ATOM 47 CE2 TYR A 6 -0.247 -1.534 3.833 1.00 0.00 C
|
| 49 |
+
ATOM 48 OH TYR A 6 1.843 -2.677 3.691 1.00 0.00 O
|
| 50 |
+
ATOM 49 CZ TYR A 6 1.102 -1.528 3.531 1.00 0.00 C
|
| 51 |
+
ATOM 50 N ASN A 7 -1.860 0.359 0.359 1.00 0.00 N
|
| 52 |
+
ATOM 51 CA ASN A 7 -2.513 -0.850 -0.134 1.00 0.00 C
|
| 53 |
+
ATOM 52 C ASN A 7 -1.935 -2.103 0.517 1.00 0.00 C
|
| 54 |
+
ATOM 53 CB ASN A 7 -2.397 -0.939 -1.657 1.00 0.00 C
|
| 55 |
+
ATOM 54 O ASN A 7 -0.753 -2.406 0.348 1.00 0.00 O
|
| 56 |
+
ATOM 55 CG ASN A 7 -3.236 0.103 -2.369 1.00 0.00 C
|
| 57 |
+
ATOM 56 ND2 ASN A 7 -2.680 0.695 -3.420 1.00 0.00 N
|
| 58 |
+
ATOM 57 OD1 ASN A 7 -4.374 0.375 -1.978 1.00 0.00 O
|
| 59 |
+
ATOM 58 N LEU A 8 -2.728 -2.753 1.275 1.00 0.00 N
|
| 60 |
+
ATOM 59 CA LEU A 8 -2.350 -4.049 1.830 1.00 0.00 C
|
| 61 |
+
ATOM 60 C LEU A 8 -2.715 -5.178 0.872 1.00 0.00 C
|
| 62 |
+
ATOM 61 CB LEU A 8 -3.032 -4.274 3.182 1.00 0.00 C
|
| 63 |
+
ATOM 62 O LEU A 8 -3.896 -5.439 0.634 1.00 0.00 O
|
| 64 |
+
ATOM 63 CG LEU A 8 -2.732 -5.599 3.883 1.00 0.00 C
|
| 65 |
+
ATOM 64 CD1 LEU A 8 -1.260 -5.669 4.277 1.00 0.00 C
|
| 66 |
+
ATOM 65 CD2 LEU A 8 -3.628 -5.776 5.103 1.00 0.00 C
|
| 67 |
+
ATOM 66 N PRO A 9 -1.662 -5.774 0.256 1.00 0.00 N
|
| 68 |
+
ATOM 67 CA PRO A 9 -1.996 -6.898 -0.621 1.00 0.00 C
|
| 69 |
+
ATOM 68 C PRO A 9 -2.608 -8.075 0.135 1.00 0.00 C
|
| 70 |
+
ATOM 69 CB PRO A 9 -0.645 -7.283 -1.230 1.00 0.00 C
|
| 71 |
+
ATOM 70 O PRO A 9 -2.192 -8.376 1.257 1.00 0.00 O
|
| 72 |
+
ATOM 71 CG PRO A 9 0.245 -6.114 -0.955 1.00 0.00 C
|
| 73 |
+
ATOM 72 CD PRO A 9 -0.264 -5.403 0.266 1.00 0.00 C
|
| 74 |
+
ATOM 73 N LEU A 10 -3.601 -8.665 -0.358 1.00 0.00 N
|
| 75 |
+
ATOM 74 CA LEU A 10 -4.270 -9.870 0.119 1.00 0.00 C
|
| 76 |
+
ATOM 75 C LEU A 10 -4.211 -10.975 -0.931 1.00 0.00 C
|
| 77 |
+
ATOM 76 CB LEU A 10 -5.728 -9.571 0.478 1.00 0.00 C
|
| 78 |
+
ATOM 77 O LEU A 10 -5.215 -11.278 -1.578 1.00 0.00 O
|
| 79 |
+
ATOM 78 CG LEU A 10 -5.956 -8.490 1.536 1.00 0.00 C
|
| 80 |
+
ATOM 79 CD1 LEU A 10 -7.412 -8.036 1.524 1.00 0.00 C
|
| 81 |
+
ATOM 80 CD2 LEU A 10 -5.562 -9.001 2.917 1.00 0.00 C
|
| 82 |
+
ATOM 81 N PRO A 11 -2.900 -11.573 -1.027 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA PRO A 11 -2.730 -12.594 -2.064 1.00 0.00 C
|
| 84 |
+
ATOM 83 C PRO A 11 -3.646 -13.799 -1.860 1.00 0.00 C
|
| 85 |
+
ATOM 84 CB PRO A 11 -1.260 -12.994 -1.928 1.00 0.00 C
|
| 86 |
+
ATOM 85 O PRO A 11 -3.749 -14.319 -0.746 1.00 0.00 O
|
| 87 |
+
ATOM 86 CG PRO A 11 -0.904 -12.666 -0.514 1.00 0.00 C
|
| 88 |
+
ATOM 87 CD PRO A 11 -1.764 -11.523 -0.058 1.00 0.00 C
|
| 89 |
+
ATOM 88 N GLY A 12 -4.514 -14.158 -2.878 1.00 0.00 N
|
| 90 |
+
ATOM 89 CA GLY A 12 -5.489 -15.234 -2.805 1.00 0.00 C
|
| 91 |
+
ATOM 90 C GLY A 12 -6.858 -14.769 -2.346 1.00 0.00 C
|
| 92 |
+
ATOM 91 O GLY A 12 -7.776 -15.577 -2.197 1.00 0.00 O
|
| 93 |
+
ATOM 92 N GLY A 13 -6.948 -13.465 -2.034 1.00 0.00 N
|
| 94 |
+
ATOM 93 CA GLY A 13 -8.235 -12.935 -1.610 1.00 0.00 C
|
| 95 |
+
ATOM 94 C GLY A 13 -8.489 -13.106 -0.124 1.00 0.00 C
|
| 96 |
+
ATOM 95 O GLY A 13 -7.630 -13.604 0.606 1.00 0.00 O
|
| 97 |
+
ATOM 96 N VAL A 14 -9.591 -12.588 0.302 1.00 0.00 N
|
| 98 |
+
ATOM 97 CA VAL A 14 -9.930 -12.797 1.707 1.00 0.00 C
|
| 99 |
+
ATOM 98 C VAL A 14 -10.647 -14.135 1.871 1.00 0.00 C
|
| 100 |
+
ATOM 99 CB VAL A 14 -10.808 -11.650 2.254 1.00 0.00 C
|
| 101 |
+
ATOM 100 O VAL A 14 -11.296 -14.618 0.941 1.00 0.00 O
|
| 102 |
+
ATOM 101 CG1 VAL A 14 -10.073 -10.314 2.159 1.00 0.00 C
|
| 103 |
+
ATOM 102 CG2 VAL A 14 -12.136 -11.590 1.502 1.00 0.00 C
|
| 104 |
+
ATOM 103 N VAL A 15 -10.505 -14.725 3.034 1.00 0.00 N
|
| 105 |
+
ATOM 104 CA VAL A 15 -11.135 -16.001 3.357 1.00 0.00 C
|
| 106 |
+
ATOM 105 C VAL A 15 -11.680 -15.962 4.784 1.00 0.00 C
|
| 107 |
+
ATOM 106 CB VAL A 15 -10.149 -17.179 3.194 1.00 0.00 C
|
| 108 |
+
ATOM 107 O VAL A 15 -11.200 -15.189 5.617 1.00 0.00 O
|
| 109 |
+
ATOM 108 CG1 VAL A 15 -9.712 -17.320 1.738 1.00 0.00 C
|
| 110 |
+
ATOM 109 CG2 VAL A 15 -8.936 -16.988 4.103 1.00 0.00 C
|
| 111 |
+
ATOM 110 N PRO A 16 -12.731 -16.783 5.016 1.00 0.00 N
|
| 112 |
+
ATOM 111 CA PRO A 16 -13.229 -16.849 6.392 1.00 0.00 C
|
| 113 |
+
ATOM 112 C PRO A 16 -12.129 -17.160 7.405 1.00 0.00 C
|
| 114 |
+
ATOM 113 CB PRO A 16 -14.259 -17.981 6.340 1.00 0.00 C
|
| 115 |
+
ATOM 114 O PRO A 16 -11.232 -17.957 7.121 1.00 0.00 O
|
| 116 |
+
ATOM 115 CG PRO A 16 -14.780 -17.960 4.940 1.00 0.00 C
|
| 117 |
+
ATOM 116 CD PRO A 16 -13.644 -17.634 4.013 1.00 0.00 C
|
| 118 |
+
ATOM 117 N ARG A 17 -12.202 -16.419 8.546 1.00 0.00 N
|
| 119 |
+
ATOM 118 CA ARG A 17 -11.327 -16.543 9.706 1.00 0.00 C
|
| 120 |
+
ATOM 119 C ARG A 17 -10.066 -15.703 9.532 1.00 0.00 C
|
| 121 |
+
ATOM 120 CB ARG A 17 -10.952 -18.007 9.943 1.00 0.00 C
|
| 122 |
+
ATOM 121 O ARG A 17 -9.164 -15.746 10.373 1.00 0.00 O
|
| 123 |
+
ATOM 122 CG ARG A 17 -12.140 -18.902 10.263 1.00 0.00 C
|
| 124 |
+
ATOM 123 CD ARG A 17 -11.707 -20.333 10.546 1.00 0.00 C
|
| 125 |
+
ATOM 124 NE ARG A 17 -10.854 -20.415 11.729 1.00 0.00 N
|
| 126 |
+
ATOM 125 NH1 ARG A 17 -9.875 -22.422 11.140 1.00 0.00 N
|
| 127 |
+
ATOM 126 NH2 ARG A 17 -9.278 -21.380 13.092 1.00 0.00 N
|
| 128 |
+
ATOM 127 CZ ARG A 17 -10.004 -21.405 11.984 1.00 0.00 C
|
| 129 |
+
ATOM 128 N MET A 18 -10.032 -15.026 8.430 1.00 0.00 N
|
| 130 |
+
ATOM 129 CA MET A 18 -8.983 -14.024 8.270 1.00 0.00 C
|
| 131 |
+
ATOM 130 C MET A 18 -9.263 -12.799 9.134 1.00 0.00 C
|
| 132 |
+
ATOM 131 CB MET A 18 -8.853 -13.610 6.803 1.00 0.00 C
|
| 133 |
+
ATOM 132 O MET A 18 -10.344 -12.211 9.053 1.00 0.00 O
|
| 134 |
+
ATOM 133 CG MET A 18 -7.746 -12.601 6.546 1.00 0.00 C
|
| 135 |
+
ATOM 134 SD MET A 18 -7.636 -12.112 4.781 1.00 0.00 S
|
| 136 |
+
ATOM 135 CE MET A 18 -6.677 -13.504 4.121 1.00 0.00 C
|
| 137 |
+
ATOM 136 N LEU A 19 -8.306 -12.456 10.022 1.00 0.00 N
|
| 138 |
+
ATOM 137 CA LEU A 19 -8.392 -11.250 10.839 1.00 0.00 C
|
| 139 |
+
ATOM 138 C LEU A 19 -7.408 -10.192 10.352 1.00 0.00 C
|
| 140 |
+
ATOM 139 CB LEU A 19 -8.119 -11.579 12.309 1.00 0.00 C
|
| 141 |
+
ATOM 140 O LEU A 19 -6.194 -10.398 10.401 1.00 0.00 O
|
| 142 |
+
ATOM 141 CG LEU A 19 -8.178 -10.406 13.289 1.00 0.00 C
|
| 143 |
+
ATOM 142 CD1 LEU A 19 -9.602 -9.869 13.388 1.00 0.00 C
|
| 144 |
+
ATOM 143 CD2 LEU A 19 -7.663 -10.829 14.661 1.00 0.00 C
|
| 145 |
+
ATOM 144 N ILE A 20 -7.918 -9.066 9.846 1.00 0.00 N
|
| 146 |
+
ATOM 145 CA ILE A 20 -7.126 -7.904 9.455 1.00 0.00 C
|
| 147 |
+
ATOM 146 C ILE A 20 -7.046 -6.919 10.618 1.00 0.00 C
|
| 148 |
+
ATOM 147 CB ILE A 20 -7.716 -7.212 8.206 1.00 0.00 C
|
| 149 |
+
ATOM 148 O ILE A 20 -8.055 -6.631 11.267 1.00 0.00 O
|
| 150 |
+
ATOM 149 CG1 ILE A 20 -7.752 -8.186 7.023 1.00 0.00 C
|
| 151 |
+
ATOM 150 CG2 ILE A 20 -6.916 -5.954 7.857 1.00 0.00 C
|
| 152 |
+
ATOM 151 CD1 ILE A 20 -9.072 -8.930 6.873 1.00 0.00 C
|
| 153 |
+
ATOM 152 N THR A 21 -5.855 -6.409 10.915 1.00 0.00 N
|
| 154 |
+
ATOM 153 CA THR A 21 -5.626 -5.447 11.988 1.00 0.00 C
|
| 155 |
+
ATOM 154 C THR A 21 -4.903 -4.211 11.459 1.00 0.00 C
|
| 156 |
+
ATOM 155 CB THR A 21 -4.810 -6.071 13.134 1.00 0.00 C
|
| 157 |
+
ATOM 156 O THR A 21 -3.869 -4.325 10.799 1.00 0.00 O
|
| 158 |
+
ATOM 157 CG2 THR A 21 -4.633 -5.084 14.283 1.00 0.00 C
|
| 159 |
+
ATOM 158 OG1 THR A 21 -5.492 -7.234 13.619 1.00 0.00 O
|
| 160 |
+
ATOM 159 N ILE A 22 -5.448 -3.071 11.721 1.00 0.00 N
|
| 161 |
+
ATOM 160 CA ILE A 22 -4.920 -1.774 11.310 1.00 0.00 C
|
| 162 |
+
ATOM 161 C ILE A 22 -4.689 -0.898 12.539 1.00 0.00 C
|
| 163 |
+
ATOM 162 CB ILE A 22 -5.869 -1.067 10.317 1.00 0.00 C
|
| 164 |
+
ATOM 163 O ILE A 22 -5.618 -0.639 13.307 1.00 0.00 O
|
| 165 |
+
ATOM 164 CG1 ILE A 22 -6.129 -1.958 9.097 1.00 0.00 C
|
| 166 |
+
ATOM 165 CG2 ILE A 22 -5.294 0.288 9.892 1.00 0.00 C
|
| 167 |
+
ATOM 166 CD1 ILE A 22 -7.367 -1.572 8.301 1.00 0.00 C
|
| 168 |
+
ATOM 167 N LEU A 23 -3.483 -0.455 12.731 1.00 0.00 N
|
| 169 |
+
ATOM 168 CA LEU A 23 -3.108 0.453 13.809 1.00 0.00 C
|
| 170 |
+
ATOM 169 C LEU A 23 -2.678 1.807 13.254 1.00 0.00 C
|
| 171 |
+
ATOM 170 CB LEU A 23 -1.979 -0.150 14.650 1.00 0.00 C
|
| 172 |
+
ATOM 171 O LEU A 23 -1.891 1.872 12.306 1.00 0.00 O
|
| 173 |
+
ATOM 172 CG LEU A 23 -2.266 -1.504 15.299 1.00 0.00 C
|
| 174 |
+
ATOM 173 CD1 LEU A 23 -1.017 -2.032 15.997 1.00 0.00 C
|
| 175 |
+
ATOM 174 CD2 LEU A 23 -3.427 -1.391 16.282 1.00 0.00 C
|
| 176 |
+
ATOM 175 N GLY A 24 -3.164 2.862 13.834 1.00 0.00 N
|
| 177 |
+
ATOM 176 CA GLY A 24 -2.796 4.208 13.427 1.00 0.00 C
|
| 178 |
+
ATOM 177 C GLY A 24 -3.253 5.274 14.405 1.00 0.00 C
|
| 179 |
+
ATOM 178 O GLY A 24 -3.660 4.961 15.526 1.00 0.00 O
|
| 180 |
+
ATOM 179 N THR A 25 -3.088 6.497 14.013 1.00 0.00 N
|
| 181 |
+
ATOM 180 CA THR A 25 -3.530 7.685 14.732 1.00 0.00 C
|
| 182 |
+
ATOM 181 C THR A 25 -4.311 8.617 13.810 1.00 0.00 C
|
| 183 |
+
ATOM 182 CB THR A 25 -2.338 8.445 15.342 1.00 0.00 C
|
| 184 |
+
ATOM 183 O THR A 25 -3.910 8.848 12.667 1.00 0.00 O
|
| 185 |
+
ATOM 184 CG2 THR A 25 -2.811 9.626 16.184 1.00 0.00 C
|
| 186 |
+
ATOM 185 OG1 THR A 25 -1.585 7.552 16.173 1.00 0.00 O
|
| 187 |
+
ATOM 186 N VAL A 26 -5.423 9.062 14.296 1.00 0.00 N
|
| 188 |
+
ATOM 187 CA VAL A 26 -6.189 10.038 13.529 1.00 0.00 C
|
| 189 |
+
ATOM 188 C VAL A 26 -5.472 11.387 13.547 1.00 0.00 C
|
| 190 |
+
ATOM 189 CB VAL A 26 -7.625 10.191 14.077 1.00 0.00 C
|
| 191 |
+
ATOM 190 O VAL A 26 -5.032 11.848 14.603 1.00 0.00 O
|
| 192 |
+
ATOM 191 CG1 VAL A 26 -8.424 11.179 13.230 1.00 0.00 C
|
| 193 |
+
ATOM 192 CG2 VAL A 26 -8.325 8.834 14.123 1.00 0.00 C
|
| 194 |
+
ATOM 193 N LYS A 27 -5.320 12.009 12.362 1.00 0.00 N
|
| 195 |
+
ATOM 194 CA LYS A 27 -4.712 13.334 12.292 1.00 0.00 C
|
| 196 |
+
ATOM 195 C LYS A 27 -5.609 14.385 12.938 1.00 0.00 C
|
| 197 |
+
ATOM 196 CB LYS A 27 -4.421 13.714 10.839 1.00 0.00 C
|
| 198 |
+
ATOM 197 O LYS A 27 -6.825 14.202 13.026 1.00 0.00 O
|
| 199 |
+
ATOM 198 CG LYS A 27 -3.318 12.889 10.192 1.00 0.00 C
|
| 200 |
+
ATOM 199 CD LYS A 27 -3.057 13.332 8.758 1.00 0.00 C
|
| 201 |
+
ATOM 200 CE LYS A 27 -1.904 12.558 8.134 1.00 0.00 C
|
| 202 |
+
ATOM 201 NZ LYS A 27 -1.715 12.909 6.694 1.00 0.00 N
|
| 203 |
+
ATOM 202 N PRO A 28 -4.894 15.510 13.294 1.00 0.00 N
|
| 204 |
+
ATOM 203 CA PRO A 28 -5.726 16.628 13.747 1.00 0.00 C
|
| 205 |
+
ATOM 204 C PRO A 28 -6.600 17.201 12.633 1.00 0.00 C
|
| 206 |
+
ATOM 205 CB PRO A 28 -4.702 17.659 14.224 1.00 0.00 C
|
| 207 |
+
ATOM 206 O PRO A 28 -6.196 17.207 11.468 1.00 0.00 O
|
| 208 |
+
ATOM 207 CG PRO A 28 -3.426 16.894 14.365 1.00 0.00 C
|
| 209 |
+
ATOM 208 CD PRO A 28 -3.457 15.734 13.412 1.00 0.00 C
|
| 210 |
+
ATOM 209 N ASN A 29 -7.818 17.442 12.806 1.00 0.00 N
|
| 211 |
+
ATOM 210 CA ASN A 29 -8.779 18.020 11.873 1.00 0.00 C
|
| 212 |
+
ATOM 211 C ASN A 29 -9.159 17.028 10.777 1.00 0.00 C
|
| 213 |
+
ATOM 212 CB ASN A 29 -8.224 19.306 11.257 1.00 0.00 C
|
| 214 |
+
ATOM 213 O ASN A 29 -9.270 17.401 9.608 1.00 0.00 O
|
| 215 |
+
ATOM 214 CG ASN A 29 -7.848 20.338 12.301 1.00 0.00 C
|
| 216 |
+
ATOM 215 ND2 ASN A 29 -6.680 20.947 12.138 1.00 0.00 N
|
| 217 |
+
ATOM 216 OD1 ASN A 29 -8.600 20.584 13.247 1.00 0.00 O
|
| 218 |
+
ATOM 217 N ALA A 30 -9.241 15.838 11.162 1.00 0.00 N
|
| 219 |
+
ATOM 218 CA ALA A 30 -9.584 14.768 10.228 1.00 0.00 C
|
| 220 |
+
ATOM 219 C ALA A 30 -10.975 14.979 9.640 1.00 0.00 C
|
| 221 |
+
ATOM 220 CB ALA A 30 -9.503 13.411 10.923 1.00 0.00 C
|
| 222 |
+
ATOM 221 O ALA A 30 -11.873 15.487 10.317 1.00 0.00 O
|
| 223 |
+
ATOM 222 N ASN A 31 -11.086 14.659 8.389 1.00 0.00 N
|
| 224 |
+
ATOM 223 CA ASN A 31 -12.359 14.682 7.678 1.00 0.00 C
|
| 225 |
+
ATOM 224 C ASN A 31 -12.896 13.273 7.445 1.00 0.00 C
|
| 226 |
+
ATOM 225 CB ASN A 31 -12.218 15.424 6.348 1.00 0.00 C
|
| 227 |
+
ATOM 226 O ASN A 31 -14.090 13.021 7.621 1.00 0.00 O
|
| 228 |
+
ATOM 227 CG ASN A 31 -13.553 15.690 5.682 1.00 0.00 C
|
| 229 |
+
ATOM 228 ND2 ASN A 31 -13.589 15.582 4.359 1.00 0.00 N
|
| 230 |
+
ATOM 229 OD1 ASN A 31 -14.546 15.990 6.352 1.00 0.00 O
|
| 231 |
+
ATOM 230 N ARG A 32 -12.043 12.384 7.120 1.00 0.00 N
|
| 232 |
+
ATOM 231 CA ARG A 32 -12.523 11.032 6.853 1.00 0.00 C
|
| 233 |
+
ATOM 232 C ARG A 32 -11.387 10.019 6.946 1.00 0.00 C
|
| 234 |
+
ATOM 233 CB ARG A 32 -13.182 10.956 5.474 1.00 0.00 C
|
| 235 |
+
ATOM 234 O ARG A 32 -10.216 10.377 6.801 1.00 0.00 O
|
| 236 |
+
ATOM 235 CG ARG A 32 -12.224 11.214 4.321 1.00 0.00 C
|
| 237 |
+
ATOM 236 CD ARG A 32 -12.942 11.193 2.978 1.00 0.00 C
|
| 238 |
+
ATOM 237 NE ARG A 32 -13.731 12.403 2.769 1.00 0.00 N
|
| 239 |
+
ATOM 238 NH1 ARG A 32 -14.643 11.710 0.763 1.00 0.00 N
|
| 240 |
+
ATOM 239 NH2 ARG A 32 -15.197 13.757 1.632 1.00 0.00 N
|
| 241 |
+
ATOM 240 CZ ARG A 32 -14.522 12.621 1.722 1.00 0.00 C
|
| 242 |
+
ATOM 241 N ILE A 33 -11.695 8.784 7.201 1.00 0.00 N
|
| 243 |
+
ATOM 242 CA ILE A 33 -10.919 7.560 7.048 1.00 0.00 C
|
| 244 |
+
ATOM 243 C ILE A 33 -11.620 6.623 6.067 1.00 0.00 C
|
| 245 |
+
ATOM 244 CB ILE A 33 -10.705 6.852 8.405 1.00 0.00 C
|
| 246 |
+
ATOM 245 O ILE A 33 -12.851 6.562 6.030 1.00 0.00 O
|
| 247 |
+
ATOM 246 CG1 ILE A 33 -10.099 7.824 9.425 1.00 0.00 C
|
| 248 |
+
ATOM 247 CG2 ILE A 33 -9.820 5.614 8.235 1.00 0.00 C
|
| 249 |
+
ATOM 248 CD1 ILE A 33 -10.132 7.315 10.858 1.00 0.00 C
|
| 250 |
+
ATOM 249 N ALA A 34 -10.854 5.885 5.258 1.00 0.00 N
|
| 251 |
+
ATOM 250 CA ALA A 34 -11.486 4.958 4.324 1.00 0.00 C
|
| 252 |
+
ATOM 251 C ALA A 34 -10.702 3.652 4.231 1.00 0.00 C
|
| 253 |
+
ATOM 252 CB ALA A 34 -11.614 5.597 2.943 1.00 0.00 C
|
| 254 |
+
ATOM 253 O ALA A 34 -9.485 3.665 4.031 1.00 0.00 O
|
| 255 |
+
ATOM 254 N LEU A 35 -11.353 2.585 4.413 1.00 0.00 N
|
| 256 |
+
ATOM 255 CA LEU A 35 -10.900 1.232 4.107 1.00 0.00 C
|
| 257 |
+
ATOM 256 C LEU A 35 -11.728 0.625 2.980 1.00 0.00 C
|
| 258 |
+
ATOM 257 CB LEU A 35 -10.982 0.345 5.353 1.00 0.00 C
|
| 259 |
+
ATOM 258 O LEU A 35 -12.958 0.576 3.063 1.00 0.00 O
|
| 260 |
+
ATOM 259 CG LEU A 35 -10.280 0.869 6.606 1.00 0.00 C
|
| 261 |
+
ATOM 260 CD1 LEU A 35 -10.399 -0.141 7.742 1.00 0.00 C
|
| 262 |
+
ATOM 261 CD2 LEU A 35 -8.816 1.179 6.309 1.00 0.00 C
|
| 263 |
+
ATOM 262 N ASP A 36 -11.004 0.166 1.948 1.00 0.00 N
|
| 264 |
+
ATOM 263 CA ASP A 36 -11.668 -0.413 0.784 1.00 0.00 C
|
| 265 |
+
ATOM 264 C ASP A 36 -11.150 -1.820 0.499 1.00 0.00 C
|
| 266 |
+
ATOM 265 CB ASP A 36 -11.472 0.479 -0.445 1.00 0.00 C
|
| 267 |
+
ATOM 266 O ASP A 36 -9.996 -1.994 0.101 1.00 0.00 O
|
| 268 |
+
ATOM 267 CG ASP A 36 -12.275 1.765 -0.378 1.00 0.00 C
|
| 269 |
+
ATOM 268 OD1 ASP A 36 -13.299 1.810 0.338 1.00 0.00 O
|
| 270 |
+
ATOM 269 OD2 ASP A 36 -11.883 2.744 -1.050 1.00 0.00 O
|
| 271 |
+
ATOM 270 N PHE A 37 -12.000 -2.801 0.770 1.00 0.00 N
|
| 272 |
+
ATOM 271 CA PHE A 37 -11.726 -4.152 0.294 1.00 0.00 C
|
| 273 |
+
ATOM 272 C PHE A 37 -12.054 -4.280 -1.189 1.00 0.00 C
|
| 274 |
+
ATOM 273 CB PHE A 37 -12.527 -5.179 1.100 1.00 0.00 C
|
| 275 |
+
ATOM 274 O PHE A 37 -13.220 -4.201 -1.581 1.00 0.00 O
|
| 276 |
+
ATOM 275 CG PHE A 37 -12.047 -5.348 2.516 1.00 0.00 C
|
| 277 |
+
ATOM 276 CD1 PHE A 37 -11.246 -6.428 2.870 1.00 0.00 C
|
| 278 |
+
ATOM 277 CD2 PHE A 37 -12.396 -4.426 3.495 1.00 0.00 C
|
| 279 |
+
ATOM 278 CE1 PHE A 37 -10.800 -6.586 4.179 1.00 0.00 C
|
| 280 |
+
ATOM 279 CE2 PHE A 37 -11.954 -4.578 4.806 1.00 0.00 C
|
| 281 |
+
ATOM 280 CZ PHE A 37 -11.158 -5.659 5.147 1.00 0.00 C
|
| 282 |
+
ATOM 281 N GLN A 38 -11.054 -4.527 -1.980 1.00 0.00 N
|
| 283 |
+
ATOM 282 CA GLN A 38 -11.217 -4.281 -3.409 1.00 0.00 C
|
| 284 |
+
ATOM 283 C GLN A 38 -11.077 -5.573 -4.209 1.00 0.00 C
|
| 285 |
+
ATOM 284 CB GLN A 38 -10.197 -3.250 -3.896 1.00 0.00 C
|
| 286 |
+
ATOM 285 O GLN A 38 -10.205 -6.397 -3.921 1.00 0.00 O
|
| 287 |
+
ATOM 286 CG GLN A 38 -10.402 -1.859 -3.310 1.00 0.00 C
|
| 288 |
+
ATOM 287 CD GLN A 38 -9.389 -0.852 -3.821 1.00 0.00 C
|
| 289 |
+
ATOM 288 NE2 GLN A 38 -9.119 0.175 -3.023 1.00 0.00 N
|
| 290 |
+
ATOM 289 OE1 GLN A 38 -8.852 -0.996 -4.924 1.00 0.00 O
|
| 291 |
+
ATOM 290 N ARG A 39 -11.889 -5.701 -5.120 1.00 0.00 N
|
| 292 |
+
ATOM 291 CA ARG A 39 -11.860 -6.690 -6.193 1.00 0.00 C
|
| 293 |
+
ATOM 292 C ARG A 39 -11.737 -6.015 -7.555 1.00 0.00 C
|
| 294 |
+
ATOM 293 CB ARG A 39 -13.114 -7.565 -6.152 1.00 0.00 C
|
| 295 |
+
ATOM 294 O ARG A 39 -12.729 -5.533 -8.106 1.00 0.00 O
|
| 296 |
+
ATOM 295 CG ARG A 39 -13.126 -8.673 -7.194 1.00 0.00 C
|
| 297 |
+
ATOM 296 CD ARG A 39 -14.501 -9.314 -7.321 1.00 0.00 C
|
| 298 |
+
ATOM 297 NE ARG A 39 -15.432 -8.452 -8.044 1.00 0.00 N
|
| 299 |
+
ATOM 298 NH1 ARG A 39 -17.294 -9.748 -7.606 1.00 0.00 N
|
| 300 |
+
ATOM 299 NH2 ARG A 39 -17.493 -7.829 -8.843 1.00 0.00 N
|
| 301 |
+
ATOM 300 CZ ARG A 39 -16.738 -8.678 -8.162 1.00 0.00 C
|
| 302 |
+
ATOM 301 N GLY A 40 -10.546 -6.071 -8.155 1.00 0.00 N
|
| 303 |
+
ATOM 302 CA GLY A 40 -10.347 -5.228 -9.323 1.00 0.00 C
|
| 304 |
+
ATOM 303 C GLY A 40 -10.763 -3.788 -9.098 1.00 0.00 C
|
| 305 |
+
ATOM 304 O GLY A 40 -10.296 -3.141 -8.158 1.00 0.00 O
|
| 306 |
+
ATOM 305 N ASN A 41 -11.683 -3.308 -9.913 1.00 0.00 N
|
| 307 |
+
ATOM 306 CA ASN A 41 -12.148 -1.927 -9.840 1.00 0.00 C
|
| 308 |
+
ATOM 307 C ASN A 41 -13.331 -1.784 -8.887 1.00 0.00 C
|
| 309 |
+
ATOM 308 CB ASN A 41 -12.521 -1.413 -11.232 1.00 0.00 C
|
| 310 |
+
ATOM 309 O ASN A 41 -13.769 -0.668 -8.599 1.00 0.00 O
|
| 311 |
+
ATOM 310 CG ASN A 41 -11.312 -1.207 -12.122 1.00 0.00 C
|
| 312 |
+
ATOM 311 ND2 ASN A 41 -11.512 -1.323 -13.430 1.00 0.00 N
|
| 313 |
+
ATOM 312 OD1 ASN A 41 -10.207 -0.947 -11.640 1.00 0.00 O
|
| 314 |
+
ATOM 313 N ASP A 42 -13.827 -2.893 -8.441 1.00 0.00 N
|
| 315 |
+
ATOM 314 CA ASP A 42 -14.959 -2.880 -7.519 1.00 0.00 C
|
| 316 |
+
ATOM 315 C ASP A 42 -14.490 -2.722 -6.074 1.00 0.00 C
|
| 317 |
+
ATOM 316 CB ASP A 42 -15.786 -4.159 -7.667 1.00 0.00 C
|
| 318 |
+
ATOM 317 O ASP A 42 -13.336 -3.015 -5.755 1.00 0.00 O
|
| 319 |
+
ATOM 318 CG ASP A 42 -16.491 -4.258 -9.008 1.00 0.00 C
|
| 320 |
+
ATOM 319 OD1 ASP A 42 -16.708 -3.215 -9.662 1.00 0.00 O
|
| 321 |
+
ATOM 320 OD2 ASP A 42 -16.834 -5.389 -9.415 1.00 0.00 O
|
| 322 |
+
ATOM 321 N VAL A 43 -15.318 -2.254 -5.240 1.00 0.00 N
|
| 323 |
+
ATOM 322 CA VAL A 43 -15.131 -2.208 -3.794 1.00 0.00 C
|
| 324 |
+
ATOM 323 C VAL A 43 -16.155 -3.111 -3.111 1.00 0.00 C
|
| 325 |
+
ATOM 324 CB VAL A 43 -15.248 -0.766 -3.252 1.00 0.00 C
|
| 326 |
+
ATOM 325 O VAL A 43 -17.352 -2.816 -3.112 1.00 0.00 O
|
| 327 |
+
ATOM 326 CG1 VAL A 43 -15.059 -0.742 -1.737 1.00 0.00 C
|
| 328 |
+
ATOM 327 CG2 VAL A 43 -14.228 0.145 -3.935 1.00 0.00 C
|
| 329 |
+
ATOM 328 N ALA A 44 -15.663 -4.236 -2.535 1.00 0.00 N
|
| 330 |
+
ATOM 329 CA ALA A 44 -16.538 -5.215 -1.896 1.00 0.00 C
|
| 331 |
+
ATOM 330 C ALA A 44 -17.054 -4.698 -0.557 1.00 0.00 C
|
| 332 |
+
ATOM 331 CB ALA A 44 -15.803 -6.539 -1.704 1.00 0.00 C
|
| 333 |
+
ATOM 332 O ALA A 44 -18.181 -5.001 -0.159 1.00 0.00 O
|
| 334 |
+
ATOM 333 N PHE A 45 -16.270 -3.996 0.128 1.00 0.00 N
|
| 335 |
+
ATOM 334 CA PHE A 45 -16.620 -3.393 1.409 1.00 0.00 C
|
| 336 |
+
ATOM 335 C PHE A 45 -15.896 -2.065 1.598 1.00 0.00 C
|
| 337 |
+
ATOM 336 CB PHE A 45 -16.283 -4.344 2.562 1.00 0.00 C
|
| 338 |
+
ATOM 337 O PHE A 45 -14.665 -2.026 1.659 1.00 0.00 O
|
| 339 |
+
ATOM 338 CG PHE A 45 -16.540 -3.760 3.925 1.00 0.00 C
|
| 340 |
+
ATOM 339 CD1 PHE A 45 -17.549 -2.824 4.117 1.00 0.00 C
|
| 341 |
+
ATOM 340 CD2 PHE A 45 -15.772 -4.148 5.015 1.00 0.00 C
|
| 342 |
+
ATOM 341 CE1 PHE A 45 -17.790 -2.282 5.377 1.00 0.00 C
|
| 343 |
+
ATOM 342 CE2 PHE A 45 -16.006 -3.610 6.277 1.00 0.00 C
|
| 344 |
+
ATOM 343 CZ PHE A 45 -17.014 -2.677 6.456 1.00 0.00 C
|
| 345 |
+
ATOM 344 N HIS A 46 -16.740 -1.068 1.630 1.00 0.00 N
|
| 346 |
+
ATOM 345 CA HIS A 46 -16.289 0.280 1.955 1.00 0.00 C
|
| 347 |
+
ATOM 346 C HIS A 46 -16.636 0.645 3.395 1.00 0.00 C
|
| 348 |
+
ATOM 347 CB HIS A 46 -16.902 1.298 0.993 1.00 0.00 C
|
| 349 |
+
ATOM 348 O HIS A 46 -17.813 0.713 3.756 1.00 0.00 O
|
| 350 |
+
ATOM 349 CG HIS A 46 -16.523 2.713 1.293 1.00 0.00 C
|
| 351 |
+
ATOM 350 CD2 HIS A 46 -17.223 3.719 1.869 1.00 0.00 C
|
| 352 |
+
ATOM 351 ND1 HIS A 46 -15.283 3.232 0.990 1.00 0.00 N
|
| 353 |
+
ATOM 352 CE1 HIS A 46 -15.237 4.498 1.367 1.00 0.00 C
|
| 354 |
+
ATOM 353 NE2 HIS A 46 -16.402 4.818 1.904 1.00 0.00 N
|
| 355 |
+
ATOM 354 N PHE A 47 -15.649 0.864 4.219 1.00 0.00 N
|
| 356 |
+
ATOM 355 CA PHE A 47 -15.759 1.356 5.587 1.00 0.00 C
|
| 357 |
+
ATOM 356 C PHE A 47 -15.222 2.779 5.696 1.00 0.00 C
|
| 358 |
+
ATOM 357 CB PHE A 47 -15.006 0.435 6.553 1.00 0.00 C
|
| 359 |
+
ATOM 358 O PHE A 47 -14.018 3.004 5.565 1.00 0.00 O
|
| 360 |
+
ATOM 359 CG PHE A 47 -15.020 0.912 7.980 1.00 0.00 C
|
| 361 |
+
ATOM 360 CD1 PHE A 47 -16.118 0.671 8.797 1.00 0.00 C
|
| 362 |
+
ATOM 361 CD2 PHE A 47 -13.934 1.600 8.505 1.00 0.00 C
|
| 363 |
+
ATOM 362 CE1 PHE A 47 -16.133 1.110 10.119 1.00 0.00 C
|
| 364 |
+
ATOM 363 CE2 PHE A 47 -13.942 2.042 9.825 1.00 0.00 C
|
| 365 |
+
ATOM 364 CZ PHE A 47 -15.043 1.797 10.630 1.00 0.00 C
|
| 366 |
+
ATOM 365 N ASN A 48 -16.116 3.694 5.955 1.00 0.00 N
|
| 367 |
+
ATOM 366 CA ASN A 48 -15.769 5.099 5.767 1.00 0.00 C
|
| 368 |
+
ATOM 367 C ASN A 48 -16.231 5.953 6.945 1.00 0.00 C
|
| 369 |
+
ATOM 368 CB ASN A 48 -16.364 5.630 4.462 1.00 0.00 C
|
| 370 |
+
ATOM 369 O ASN A 48 -17.292 6.576 6.887 1.00 0.00 O
|
| 371 |
+
ATOM 370 CG ASN A 48 -15.909 7.040 4.141 1.00 0.00 C
|
| 372 |
+
ATOM 371 ND2 ASN A 48 -14.715 7.396 4.604 1.00 0.00 N
|
| 373 |
+
ATOM 372 OD1 ASN A 48 -16.622 7.802 3.484 1.00 0.00 O
|
| 374 |
+
ATOM 373 N PRO A 49 -15.406 6.064 8.067 1.00 0.00 N
|
| 375 |
+
ATOM 374 CA PRO A 49 -15.674 7.053 9.113 1.00 0.00 C
|
| 376 |
+
ATOM 375 C PRO A 49 -15.558 8.491 8.610 1.00 0.00 C
|
| 377 |
+
ATOM 376 CB PRO A 49 -14.601 6.755 10.164 1.00 0.00 C
|
| 378 |
+
ATOM 377 O PRO A 49 -14.519 8.876 8.066 1.00 0.00 O
|
| 379 |
+
ATOM 378 CG PRO A 49 -14.151 5.361 9.866 1.00 0.00 C
|
| 380 |
+
ATOM 379 CD PRO A 49 -14.195 5.153 8.379 1.00 0.00 C
|
| 381 |
+
ATOM 380 N ARG A 50 -16.596 9.182 8.744 1.00 0.00 N
|
| 382 |
+
ATOM 381 CA ARG A 50 -16.693 10.585 8.357 1.00 0.00 C
|
| 383 |
+
ATOM 382 C ARG A 50 -16.877 11.478 9.580 1.00 0.00 C
|
| 384 |
+
ATOM 383 CB ARG A 50 -17.848 10.794 7.376 1.00 0.00 C
|
| 385 |
+
ATOM 384 O ARG A 50 -17.865 11.350 10.305 1.00 0.00 O
|
| 386 |
+
ATOM 385 CG ARG A 50 -17.757 9.935 6.125 1.00 0.00 C
|
| 387 |
+
ATOM 386 CD ARG A 50 -18.953 10.145 5.208 1.00 0.00 C
|
| 388 |
+
ATOM 387 NE ARG A 50 -18.907 9.259 4.049 1.00 0.00 N
|
| 389 |
+
ATOM 388 NH1 ARG A 50 -21.014 9.813 3.281 1.00 0.00 N
|
| 390 |
+
ATOM 389 NH2 ARG A 50 -19.739 8.286 2.142 1.00 0.00 N
|
| 391 |
+
ATOM 390 CZ ARG A 50 -19.886 9.122 3.160 1.00 0.00 C
|
| 392 |
+
ATOM 391 N PHE A 51 -15.997 12.412 9.727 1.00 0.00 N
|
| 393 |
+
ATOM 392 CA PHE A 51 -15.942 13.210 10.946 1.00 0.00 C
|
| 394 |
+
ATOM 393 C PHE A 51 -16.865 14.419 10.844 1.00 0.00 C
|
| 395 |
+
ATOM 394 CB PHE A 51 -14.507 13.668 11.226 1.00 0.00 C
|
| 396 |
+
ATOM 395 O PHE A 51 -17.249 15.000 11.860 1.00 0.00 O
|
| 397 |
+
ATOM 396 CG PHE A 51 -13.583 12.552 11.636 1.00 0.00 C
|
| 398 |
+
ATOM 397 CD1 PHE A 51 -13.132 12.450 12.946 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD2 PHE A 51 -13.165 11.606 10.710 1.00 0.00 C
|
| 400 |
+
ATOM 399 CE1 PHE A 51 -12.278 11.419 13.328 1.00 0.00 C
|
| 401 |
+
ATOM 400 CE2 PHE A 51 -12.311 10.572 11.085 1.00 0.00 C
|
| 402 |
+
ATOM 401 CZ PHE A 51 -11.868 10.482 12.394 1.00 0.00 C
|
| 403 |
+
ATOM 402 N ASN A 52 -17.211 14.788 9.645 1.00 0.00 N
|
| 404 |
+
ATOM 403 CA ASN A 52 -18.075 15.948 9.458 1.00 0.00 C
|
| 405 |
+
ATOM 404 C ASN A 52 -18.954 15.799 8.219 1.00 0.00 C
|
| 406 |
+
ATOM 405 CB ASN A 52 -17.243 17.229 9.366 1.00 0.00 C
|
| 407 |
+
ATOM 406 O ASN A 52 -18.620 16.312 7.150 1.00 0.00 O
|
| 408 |
+
ATOM 407 CG ASN A 52 -18.089 18.484 9.455 1.00 0.00 C
|
| 409 |
+
ATOM 408 ND2 ASN A 52 -17.476 19.631 9.193 1.00 0.00 N
|
| 410 |
+
ATOM 409 OD1 ASN A 52 -19.283 18.421 9.758 1.00 0.00 O
|
| 411 |
+
ATOM 410 N GLU A 53 -19.930 14.888 8.308 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA GLU A 53 -20.963 14.834 7.279 1.00 0.00 C
|
| 413 |
+
ATOM 412 C GLU A 53 -22.213 15.594 7.712 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB GLU A 53 -21.317 13.382 6.949 1.00 0.00 C
|
| 415 |
+
ATOM 414 O GLU A 53 -22.955 15.135 8.584 1.00 0.00 O
|
| 416 |
+
ATOM 415 CG GLU A 53 -22.351 13.238 5.840 1.00 0.00 C
|
| 417 |
+
ATOM 416 CD GLU A 53 -22.689 11.791 5.519 1.00 0.00 C
|
| 418 |
+
ATOM 417 OE1 GLU A 53 -22.136 11.241 4.540 1.00 0.00 O
|
| 419 |
+
ATOM 418 OE2 GLU A 53 -23.515 11.203 6.253 1.00 0.00 O
|
| 420 |
+
ATOM 419 N ASN A 54 -22.569 16.632 7.048 1.00 0.00 N
|
| 421 |
+
ATOM 420 CA ASN A 54 -23.700 17.462 7.448 1.00 0.00 C
|
| 422 |
+
ATOM 421 C ASN A 54 -23.698 17.729 8.950 1.00 0.00 C
|
| 423 |
+
ATOM 422 CB ASN A 54 -25.019 16.811 7.026 1.00 0.00 C
|
| 424 |
+
ATOM 423 O ASN A 54 -24.717 17.550 9.618 1.00 0.00 O
|
| 425 |
+
ATOM 424 CG ASN A 54 -25.131 16.639 5.524 1.00 0.00 C
|
| 426 |
+
ATOM 425 ND2 ASN A 54 -25.716 15.525 5.097 1.00 0.00 N
|
| 427 |
+
ATOM 426 OD1 ASN A 54 -24.694 17.498 4.754 1.00 0.00 O
|
| 428 |
+
ATOM 427 N ASN A 55 -22.612 17.993 9.547 1.00 0.00 N
|
| 429 |
+
ATOM 428 CA ASN A 55 -22.388 18.379 10.937 1.00 0.00 C
|
| 430 |
+
ATOM 429 C ASN A 55 -22.576 17.196 11.883 1.00 0.00 C
|
| 431 |
+
ATOM 430 CB ASN A 55 -23.319 19.527 11.333 1.00 0.00 C
|
| 432 |
+
ATOM 431 O ASN A 55 -22.942 17.377 13.045 1.00 0.00 O
|
| 433 |
+
ATOM 432 CG ASN A 55 -23.004 20.814 10.597 1.00 0.00 C
|
| 434 |
+
ATOM 433 ND2 ASN A 55 -24.021 21.638 10.381 1.00 0.00 N
|
| 435 |
+
ATOM 434 OD1 ASN A 55 -21.854 21.065 10.225 1.00 0.00 O
|
| 436 |
+
ATOM 435 N ARG A 56 -22.411 16.059 11.404 1.00 0.00 N
|
| 437 |
+
ATOM 436 CA ARG A 56 -22.491 14.870 12.247 1.00 0.00 C
|
| 438 |
+
ATOM 437 C ARG A 56 -21.386 13.878 11.901 1.00 0.00 C
|
| 439 |
+
ATOM 438 CB ARG A 56 -23.860 14.201 12.103 1.00 0.00 C
|
| 440 |
+
ATOM 439 O ARG A 56 -20.908 13.845 10.764 1.00 0.00 O
|
| 441 |
+
ATOM 440 CG ARG A 56 -24.142 13.669 10.707 1.00 0.00 C
|
| 442 |
+
ATOM 441 CD ARG A 56 -25.529 13.048 10.610 1.00 0.00 C
|
| 443 |
+
ATOM 442 NE ARG A 56 -25.786 12.509 9.278 1.00 0.00 N
|
| 444 |
+
ATOM 443 NH1 ARG A 56 -27.736 11.421 9.868 1.00 0.00 N
|
| 445 |
+
ATOM 444 NH2 ARG A 56 -26.965 11.312 7.712 1.00 0.00 N
|
| 446 |
+
ATOM 445 CZ ARG A 56 -26.828 11.748 8.956 1.00 0.00 C
|
| 447 |
+
ATOM 446 N ARG A 57 -20.973 13.156 12.869 1.00 0.00 N
|
| 448 |
+
ATOM 447 CA ARG A 57 -20.047 12.046 12.676 1.00 0.00 C
|
| 449 |
+
ATOM 448 C ARG A 57 -20.797 10.752 12.378 1.00 0.00 C
|
| 450 |
+
ATOM 449 CB ARG A 57 -19.160 11.865 13.910 1.00 0.00 C
|
| 451 |
+
ATOM 450 O ARG A 57 -21.763 10.416 13.065 1.00 0.00 O
|
| 452 |
+
ATOM 451 CG ARG A 57 -18.322 13.087 14.251 1.00 0.00 C
|
| 453 |
+
ATOM 452 CD ARG A 57 -17.385 12.821 15.422 1.00 0.00 C
|
| 454 |
+
ATOM 453 NE ARG A 57 -18.124 12.577 16.657 1.00 0.00 N
|
| 455 |
+
ATOM 454 NH1 ARG A 57 -16.243 12.266 17.962 1.00 0.00 N
|
| 456 |
+
ATOM 455 NH2 ARG A 57 -18.330 12.114 18.897 1.00 0.00 N
|
| 457 |
+
ATOM 456 CZ ARG A 57 -17.564 12.320 17.836 1.00 0.00 C
|
| 458 |
+
ATOM 457 N VAL A 58 -20.328 10.024 11.413 1.00 0.00 N
|
| 459 |
+
ATOM 458 CA VAL A 58 -21.011 8.805 10.990 1.00 0.00 C
|
| 460 |
+
ATOM 459 C VAL A 58 -20.022 7.875 10.291 1.00 0.00 C
|
| 461 |
+
ATOM 460 CB VAL A 58 -22.203 9.117 10.056 1.00 0.00 C
|
| 462 |
+
ATOM 461 O VAL A 58 -19.017 8.329 9.740 1.00 0.00 O
|
| 463 |
+
ATOM 462 CG1 VAL A 58 -21.721 9.786 8.770 1.00 0.00 C
|
| 464 |
+
ATOM 463 CG2 VAL A 58 -22.979 7.840 9.740 1.00 0.00 C
|
| 465 |
+
ATOM 464 N ILE A 59 -20.303 6.693 10.371 1.00 0.00 N
|
| 466 |
+
ATOM 465 CA ILE A 59 -19.566 5.727 9.563 1.00 0.00 C
|
| 467 |
+
ATOM 466 C ILE A 59 -20.461 5.204 8.442 1.00 0.00 C
|
| 468 |
+
ATOM 467 CB ILE A 59 -19.042 4.555 10.422 1.00 0.00 C
|
| 469 |
+
ATOM 468 O ILE A 59 -21.552 4.689 8.699 1.00 0.00 O
|
| 470 |
+
ATOM 469 CG1 ILE A 59 -18.094 5.072 11.510 1.00 0.00 C
|
| 471 |
+
ATOM 470 CG2 ILE A 59 -18.348 3.510 9.543 1.00 0.00 C
|
| 472 |
+
ATOM 471 CD1 ILE A 59 -17.748 4.038 12.572 1.00 0.00 C
|
| 473 |
+
ATOM 472 N VAL A 60 -19.965 5.336 7.174 1.00 0.00 N
|
| 474 |
+
ATOM 473 CA VAL A 60 -20.717 4.888 6.007 1.00 0.00 C
|
| 475 |
+
ATOM 474 C VAL A 60 -20.082 3.621 5.438 1.00 0.00 C
|
| 476 |
+
ATOM 475 CB VAL A 60 -20.785 5.984 4.920 1.00 0.00 C
|
| 477 |
+
ATOM 476 O VAL A 60 -18.880 3.591 5.165 1.00 0.00 O
|
| 478 |
+
ATOM 477 CG1 VAL A 60 -21.551 5.484 3.696 1.00 0.00 C
|
| 479 |
+
ATOM 478 CG2 VAL A 60 -21.432 7.249 5.479 1.00 0.00 C
|
| 480 |
+
ATOM 479 N CYS A 61 -20.914 2.610 5.230 1.00 0.00 N
|
| 481 |
+
ATOM 480 CA CYS A 61 -20.496 1.371 4.586 1.00 0.00 C
|
| 482 |
+
ATOM 481 C CYS A 61 -21.268 1.140 3.292 1.00 0.00 C
|
| 483 |
+
ATOM 482 CB CYS A 61 -20.696 0.183 5.528 1.00 0.00 C
|
| 484 |
+
ATOM 483 O CYS A 61 -22.464 1.427 3.219 1.00 0.00 O
|
| 485 |
+
ATOM 484 SG CYS A 61 -19.780 0.322 7.078 1.00 0.00 S
|
| 486 |
+
ATOM 485 N ASN A 62 -20.589 0.686 2.345 1.00 0.00 N
|
| 487 |
+
ATOM 486 CA ASN A 62 -21.215 0.462 1.045 1.00 0.00 C
|
| 488 |
+
ATOM 487 C ASN A 62 -20.406 -0.513 0.194 1.00 0.00 C
|
| 489 |
+
ATOM 488 CB ASN A 62 -21.400 1.788 0.304 1.00 0.00 C
|
| 490 |
+
ATOM 489 O ASN A 62 -19.345 -0.978 0.615 1.00 0.00 O
|
| 491 |
+
ATOM 490 CG ASN A 62 -22.610 1.782 -0.608 1.00 0.00 C
|
| 492 |
+
ATOM 491 ND2 ASN A 62 -23.188 2.957 -0.835 1.00 0.00 N
|
| 493 |
+
ATOM 492 OD1 ASN A 62 -23.024 0.732 -1.105 1.00 0.00 O
|
| 494 |
+
ATOM 493 N THR A 63 -20.932 -0.853 -0.903 1.00 0.00 N
|
| 495 |
+
ATOM 494 CA THR A 63 -20.312 -1.631 -1.970 1.00 0.00 C
|
| 496 |
+
ATOM 495 C THR A 63 -20.393 -0.887 -3.300 1.00 0.00 C
|
| 497 |
+
ATOM 496 CB THR A 63 -20.975 -3.013 -2.110 1.00 0.00 C
|
| 498 |
+
ATOM 497 O THR A 63 -21.423 -0.290 -3.621 1.00 0.00 O
|
| 499 |
+
ATOM 498 CG2 THR A 63 -20.356 -3.807 -3.256 1.00 0.00 C
|
| 500 |
+
ATOM 499 OG1 THR A 63 -20.804 -3.745 -0.890 1.00 0.00 O
|
| 501 |
+
ATOM 500 N LYS A 64 -19.337 -0.947 -3.992 1.00 0.00 N
|
| 502 |
+
ATOM 501 CA LYS A 64 -19.293 -0.327 -5.314 1.00 0.00 C
|
| 503 |
+
ATOM 502 C LYS A 64 -19.045 -1.369 -6.401 1.00 0.00 C
|
| 504 |
+
ATOM 503 CB LYS A 64 -18.209 0.751 -5.365 1.00 0.00 C
|
| 505 |
+
ATOM 504 O LYS A 64 -17.976 -1.982 -6.448 1.00 0.00 O
|
| 506 |
+
ATOM 505 CG LYS A 64 -18.251 1.611 -6.620 1.00 0.00 C
|
| 507 |
+
ATOM 506 CD LYS A 64 -17.156 2.669 -6.609 1.00 0.00 C
|
| 508 |
+
ATOM 507 CE LYS A 64 -17.141 3.473 -7.902 1.00 0.00 C
|
| 509 |
+
ATOM 508 NZ LYS A 64 -15.916 4.320 -8.014 1.00 0.00 N
|
| 510 |
+
ATOM 509 N LEU A 65 -19.955 -1.468 -7.273 1.00 0.00 N
|
| 511 |
+
ATOM 510 CA LEU A 65 -19.854 -2.360 -8.423 1.00 0.00 C
|
| 512 |
+
ATOM 511 C LEU A 65 -20.023 -1.585 -9.727 1.00 0.00 C
|
| 513 |
+
ATOM 512 CB LEU A 65 -20.904 -3.470 -8.336 1.00 0.00 C
|
| 514 |
+
ATOM 513 O LEU A 65 -20.937 -0.768 -9.854 1.00 0.00 O
|
| 515 |
+
ATOM 514 CG LEU A 65 -20.824 -4.383 -7.112 1.00 0.00 C
|
| 516 |
+
ATOM 515 CD1 LEU A 65 -22.024 -5.324 -7.072 1.00 0.00 C
|
| 517 |
+
ATOM 516 CD2 LEU A 65 -19.520 -5.173 -7.119 1.00 0.00 C
|
| 518 |
+
ATOM 517 N ASP A 66 -19.138 -1.881 -10.649 1.00 0.00 N
|
| 519 |
+
ATOM 518 CA ASP A 66 -19.200 -1.241 -11.959 1.00 0.00 C
|
| 520 |
+
ATOM 519 C ASP A 66 -19.353 0.272 -11.825 1.00 0.00 C
|
| 521 |
+
ATOM 520 CB ASP A 66 -20.355 -1.816 -12.783 1.00 0.00 C
|
| 522 |
+
ATOM 521 O ASP A 66 -20.233 0.870 -12.449 1.00 0.00 O
|
| 523 |
+
ATOM 522 CG ASP A 66 -20.165 -3.284 -13.126 1.00 0.00 C
|
| 524 |
+
ATOM 523 OD1 ASP A 66 -19.035 -3.687 -13.476 1.00 0.00 O
|
| 525 |
+
ATOM 524 OD2 ASP A 66 -21.156 -4.042 -13.049 1.00 0.00 O
|
| 526 |
+
ATOM 525 N ASN A 67 -18.688 0.916 -10.961 1.00 0.00 N
|
| 527 |
+
ATOM 526 CA ASN A 67 -18.575 2.350 -10.719 1.00 0.00 C
|
| 528 |
+
ATOM 527 C ASN A 67 -19.867 2.926 -10.147 1.00 0.00 C
|
| 529 |
+
ATOM 528 CB ASN A 67 -18.191 3.085 -12.005 1.00 0.00 C
|
| 530 |
+
ATOM 529 O ASN A 67 -20.114 4.129 -10.246 1.00 0.00 O
|
| 531 |
+
ATOM 530 CG ASN A 67 -16.750 2.842 -12.408 1.00 0.00 C
|
| 532 |
+
ATOM 531 ND2 ASN A 67 -16.479 2.901 -13.706 1.00 0.00 N
|
| 533 |
+
ATOM 532 OD1 ASN A 67 -15.887 2.603 -11.559 1.00 0.00 O
|
| 534 |
+
ATOM 533 N ASN A 68 -20.643 2.028 -9.634 1.00 0.00 N
|
| 535 |
+
ATOM 534 CA ASN A 68 -21.878 2.482 -9.004 1.00 0.00 C
|
| 536 |
+
ATOM 535 C ASN A 68 -21.962 2.032 -7.548 1.00 0.00 C
|
| 537 |
+
ATOM 536 CB ASN A 68 -23.095 1.983 -9.786 1.00 0.00 C
|
| 538 |
+
ATOM 537 O ASN A 68 -21.876 0.837 -7.257 1.00 0.00 O
|
| 539 |
+
ATOM 538 CG ASN A 68 -23.185 2.585 -11.173 1.00 0.00 C
|
| 540 |
+
ATOM 539 ND2 ASN A 68 -23.262 1.730 -12.187 1.00 0.00 N
|
| 541 |
+
ATOM 540 OD1 ASN A 68 -23.182 3.809 -11.335 1.00 0.00 O
|
| 542 |
+
ATOM 541 N TRP A 69 -22.129 2.927 -6.687 1.00 0.00 N
|
| 543 |
+
ATOM 542 CA TRP A 69 -22.359 2.630 -5.278 1.00 0.00 C
|
| 544 |
+
ATOM 543 C TRP A 69 -23.738 2.014 -5.069 1.00 0.00 C
|
| 545 |
+
ATOM 544 CB TRP A 69 -22.217 3.897 -4.430 1.00 0.00 C
|
| 546 |
+
ATOM 545 O TRP A 69 -24.690 2.356 -5.773 1.00 0.00 O
|
| 547 |
+
ATOM 546 CG TRP A 69 -20.808 4.394 -4.305 1.00 0.00 C
|
| 548 |
+
ATOM 547 CD1 TRP A 69 -20.283 5.529 -4.856 1.00 0.00 C
|
| 549 |
+
ATOM 548 CD2 TRP A 69 -19.743 3.765 -3.586 1.00 0.00 C
|
| 550 |
+
ATOM 549 CE2 TRP A 69 -18.597 4.576 -3.743 1.00 0.00 C
|
| 551 |
+
ATOM 550 CE3 TRP A 69 -19.645 2.594 -2.824 1.00 0.00 C
|
| 552 |
+
ATOM 551 NE1 TRP A 69 -18.953 5.645 -4.522 1.00 0.00 N
|
| 553 |
+
ATOM 552 CH2 TRP A 69 -17.299 3.101 -2.424 1.00 0.00 C
|
| 554 |
+
ATOM 553 CZ2 TRP A 69 -17.367 4.252 -3.165 1.00 0.00 C
|
| 555 |
+
ATOM 554 CZ3 TRP A 69 -18.421 2.274 -2.248 1.00 0.00 C
|
| 556 |
+
ATOM 555 N GLY A 70 -23.781 1.149 -4.195 1.00 0.00 N
|
| 557 |
+
ATOM 556 CA GLY A 70 -25.045 0.541 -3.809 1.00 0.00 C
|
| 558 |
+
ATOM 557 C GLY A 70 -25.723 1.254 -2.655 1.00 0.00 C
|
| 559 |
+
ATOM 558 O GLY A 70 -25.522 2.455 -2.456 1.00 0.00 O
|
| 560 |
+
ATOM 559 N ARG A 71 -26.563 0.480 -1.941 1.00 0.00 N
|
| 561 |
+
ATOM 560 CA ARG A 71 -27.255 1.030 -0.779 1.00 0.00 C
|
| 562 |
+
ATOM 561 C ARG A 71 -26.295 1.220 0.390 1.00 0.00 C
|
| 563 |
+
ATOM 562 CB ARG A 71 -28.414 0.121 -0.363 1.00 0.00 C
|
| 564 |
+
ATOM 563 O ARG A 71 -25.628 0.274 0.814 1.00 0.00 O
|
| 565 |
+
ATOM 564 CG ARG A 71 -29.244 0.669 0.786 1.00 0.00 C
|
| 566 |
+
ATOM 565 CD ARG A 71 -30.377 -0.274 1.163 1.00 0.00 C
|
| 567 |
+
ATOM 566 NE ARG A 71 -31.050 0.154 2.387 1.00 0.00 N
|
| 568 |
+
ATOM 567 NH1 ARG A 71 -32.354 -1.744 2.579 1.00 0.00 N
|
| 569 |
+
ATOM 568 NH2 ARG A 71 -32.522 -0.069 4.135 1.00 0.00 N
|
| 570 |
+
ATOM 569 CZ ARG A 71 -31.974 -0.554 3.031 1.00 0.00 C
|
| 571 |
+
ATOM 570 N GLU A 72 -26.314 2.380 0.978 1.00 0.00 N
|
| 572 |
+
ATOM 571 CA GLU A 72 -25.455 2.699 2.114 1.00 0.00 C
|
| 573 |
+
ATOM 572 C GLU A 72 -25.976 2.055 3.397 1.00 0.00 C
|
| 574 |
+
ATOM 573 CB GLU A 72 -25.343 4.215 2.295 1.00 0.00 C
|
| 575 |
+
ATOM 574 O GLU A 72 -27.188 1.954 3.599 1.00 0.00 O
|
| 576 |
+
ATOM 575 CG GLU A 72 -24.608 4.916 1.162 1.00 0.00 C
|
| 577 |
+
ATOM 576 CD GLU A 72 -24.408 6.403 1.406 1.00 0.00 C
|
| 578 |
+
ATOM 577 OE1 GLU A 72 -25.084 6.968 2.295 1.00 0.00 O
|
| 579 |
+
ATOM 578 OE2 GLU A 72 -23.568 7.007 0.701 1.00 0.00 O
|
| 580 |
+
ATOM 579 N GLU A 73 -25.139 1.605 4.185 1.00 0.00 N
|
| 581 |
+
ATOM 580 CA GLU A 73 -25.389 1.294 5.589 1.00 0.00 C
|
| 582 |
+
ATOM 581 C GLU A 73 -24.637 2.252 6.508 1.00 0.00 C
|
| 583 |
+
ATOM 582 CB GLU A 73 -24.995 -0.152 5.899 1.00 0.00 C
|
| 584 |
+
ATOM 583 O GLU A 73 -23.425 2.426 6.374 1.00 0.00 O
|
| 585 |
+
ATOM 584 CG GLU A 73 -25.795 -1.188 5.123 1.00 0.00 C
|
| 586 |
+
ATOM 585 CD GLU A 73 -25.447 -2.619 5.497 1.00 0.00 C
|
| 587 |
+
ATOM 586 OE1 GLU A 73 -24.937 -2.846 6.618 1.00 0.00 O
|
| 588 |
+
ATOM 587 OE2 GLU A 73 -25.684 -3.521 4.664 1.00 0.00 O
|
| 589 |
+
ATOM 588 N ARG A 74 -25.367 2.815 7.464 1.00 0.00 N
|
| 590 |
+
ATOM 589 CA ARG A 74 -24.777 3.866 8.287 1.00 0.00 C
|
| 591 |
+
ATOM 590 C ARG A 74 -24.757 3.463 9.759 1.00 0.00 C
|
| 592 |
+
ATOM 591 CB ARG A 74 -25.545 5.178 8.114 1.00 0.00 C
|
| 593 |
+
ATOM 592 O ARG A 74 -25.740 2.927 10.274 1.00 0.00 O
|
| 594 |
+
ATOM 593 CG ARG A 74 -25.482 5.747 6.706 1.00 0.00 C
|
| 595 |
+
ATOM 594 CD ARG A 74 -26.308 7.020 6.575 1.00 0.00 C
|
| 596 |
+
ATOM 595 NE ARG A 74 -26.174 7.615 5.248 1.00 0.00 N
|
| 597 |
+
ATOM 596 NH1 ARG A 74 -25.007 9.472 5.972 1.00 0.00 N
|
| 598 |
+
ATOM 597 NH2 ARG A 74 -25.497 9.215 3.747 1.00 0.00 N
|
| 599 |
+
ATOM 598 CZ ARG A 74 -25.559 8.765 4.992 1.00 0.00 C
|
| 600 |
+
ATOM 599 N GLN A 75 -23.685 3.727 10.434 1.00 0.00 N
|
| 601 |
+
ATOM 600 CA GLN A 75 -23.435 3.444 11.844 1.00 0.00 C
|
| 602 |
+
ATOM 601 C GLN A 75 -23.183 4.730 12.627 1.00 0.00 C
|
| 603 |
+
ATOM 602 CB GLN A 75 -22.246 2.495 11.999 1.00 0.00 C
|
| 604 |
+
ATOM 603 O GLN A 75 -22.277 5.497 12.295 1.00 0.00 O
|
| 605 |
+
ATOM 604 CG GLN A 75 -21.780 2.321 13.438 1.00 0.00 C
|
| 606 |
+
ATOM 605 CD GLN A 75 -22.837 1.691 14.325 1.00 0.00 C
|
| 607 |
+
ATOM 606 NE2 GLN A 75 -22.597 0.454 14.746 1.00 0.00 N
|
| 608 |
+
ATOM 607 OE1 GLN A 75 -23.860 2.311 14.632 1.00 0.00 O
|
| 609 |
+
ATOM 608 N SER A 76 -24.014 4.895 13.651 1.00 0.00 N
|
| 610 |
+
ATOM 609 CA SER A 76 -23.970 6.166 14.365 1.00 0.00 C
|
| 611 |
+
ATOM 610 C SER A 76 -22.912 6.147 15.462 1.00 0.00 C
|
| 612 |
+
ATOM 611 CB SER A 76 -25.337 6.490 14.969 1.00 0.00 C
|
| 613 |
+
ATOM 612 O SER A 76 -22.428 7.199 15.885 1.00 0.00 O
|
| 614 |
+
ATOM 613 OG SER A 76 -25.773 5.441 15.816 1.00 0.00 O
|
| 615 |
+
ATOM 614 N VAL A 77 -22.557 4.935 16.039 1.00 0.00 N
|
| 616 |
+
ATOM 615 CA VAL A 77 -21.459 4.858 16.996 1.00 0.00 C
|
| 617 |
+
ATOM 616 C VAL A 77 -20.140 5.191 16.300 1.00 0.00 C
|
| 618 |
+
ATOM 617 CB VAL A 77 -21.376 3.462 17.654 1.00 0.00 C
|
| 619 |
+
ATOM 618 O VAL A 77 -19.778 4.556 15.307 1.00 0.00 O
|
| 620 |
+
ATOM 619 CG1 VAL A 77 -20.192 3.387 18.616 1.00 0.00 C
|
| 621 |
+
ATOM 620 CG2 VAL A 77 -22.680 3.137 18.380 1.00 0.00 C
|
| 622 |
+
ATOM 621 N PHE A 78 -19.421 6.104 16.790 1.00 0.00 N
|
| 623 |
+
ATOM 622 CA PHE A 78 -18.246 6.658 16.126 1.00 0.00 C
|
| 624 |
+
ATOM 623 C PHE A 78 -17.043 6.653 17.061 1.00 0.00 C
|
| 625 |
+
ATOM 624 CB PHE A 78 -18.526 8.083 15.638 1.00 0.00 C
|
| 626 |
+
ATOM 625 O PHE A 78 -16.797 7.630 17.771 1.00 0.00 O
|
| 627 |
+
ATOM 626 CG PHE A 78 -17.556 8.570 14.596 1.00 0.00 C
|
| 628 |
+
ATOM 627 CD1 PHE A 78 -17.798 8.350 13.245 1.00 0.00 C
|
| 629 |
+
ATOM 628 CD2 PHE A 78 -16.402 9.246 14.967 1.00 0.00 C
|
| 630 |
+
ATOM 629 CE1 PHE A 78 -16.901 8.799 12.279 1.00 0.00 C
|
| 631 |
+
ATOM 630 CE2 PHE A 78 -15.501 9.698 14.006 1.00 0.00 C
|
| 632 |
+
ATOM 631 CZ PHE A 78 -15.752 9.472 12.662 1.00 0.00 C
|
| 633 |
+
ATOM 632 N PRO A 79 -16.239 5.665 17.074 1.00 0.00 N
|
| 634 |
+
ATOM 633 CA PRO A 79 -15.166 5.480 18.054 1.00 0.00 C
|
| 635 |
+
ATOM 634 C PRO A 79 -13.838 6.079 17.596 1.00 0.00 C
|
| 636 |
+
ATOM 635 CB PRO A 79 -15.063 3.958 18.181 1.00 0.00 C
|
| 637 |
+
ATOM 636 O PRO A 79 -12.772 5.567 17.946 1.00 0.00 O
|
| 638 |
+
ATOM 637 CG PRO A 79 -15.409 3.438 16.822 1.00 0.00 C
|
| 639 |
+
ATOM 638 CD PRO A 79 -16.473 4.316 16.231 1.00 0.00 C
|
| 640 |
+
ATOM 639 N PHE A 80 -13.806 7.075 16.757 1.00 0.00 N
|
| 641 |
+
ATOM 640 CA PHE A 80 -12.600 7.725 16.258 1.00 0.00 C
|
| 642 |
+
ATOM 641 C PHE A 80 -12.500 9.154 16.781 1.00 0.00 C
|
| 643 |
+
ATOM 642 CB PHE A 80 -12.581 7.725 14.726 1.00 0.00 C
|
| 644 |
+
ATOM 643 O PHE A 80 -13.476 9.905 16.739 1.00 0.00 O
|
| 645 |
+
ATOM 644 CG PHE A 80 -12.647 6.350 14.119 1.00 0.00 C
|
| 646 |
+
ATOM 645 CD1 PHE A 80 -11.493 5.593 13.952 1.00 0.00 C
|
| 647 |
+
ATOM 646 CD2 PHE A 80 -13.862 5.814 13.715 1.00 0.00 C
|
| 648 |
+
ATOM 647 CE1 PHE A 80 -11.550 4.320 13.389 1.00 0.00 C
|
| 649 |
+
ATOM 648 CE2 PHE A 80 -13.927 4.542 13.153 1.00 0.00 C
|
| 650 |
+
ATOM 649 CZ PHE A 80 -12.771 3.797 12.990 1.00 0.00 C
|
| 651 |
+
ATOM 650 N GLU A 81 -11.341 9.546 17.273 1.00 0.00 N
|
| 652 |
+
ATOM 651 CA GLU A 81 -11.080 10.888 17.782 1.00 0.00 C
|
| 653 |
+
ATOM 652 C GLU A 81 -9.822 11.482 17.155 1.00 0.00 C
|
| 654 |
+
ATOM 653 CB GLU A 81 -10.948 10.869 19.307 1.00 0.00 C
|
| 655 |
+
ATOM 654 O GLU A 81 -8.771 10.837 17.127 1.00 0.00 O
|
| 656 |
+
ATOM 655 CG GLU A 81 -12.241 10.523 20.031 1.00 0.00 C
|
| 657 |
+
ATOM 656 CD GLU A 81 -12.091 10.485 21.543 1.00 0.00 C
|
| 658 |
+
ATOM 657 OE1 GLU A 81 -11.246 11.233 22.087 1.00 0.00 O
|
| 659 |
+
ATOM 658 OE2 GLU A 81 -12.822 9.703 22.190 1.00 0.00 O
|
| 660 |
+
ATOM 659 N SER A 82 -9.978 12.671 16.764 1.00 0.00 N
|
| 661 |
+
ATOM 660 CA SER A 82 -8.849 13.372 16.160 1.00 0.00 C
|
| 662 |
+
ATOM 661 C SER A 82 -7.651 13.406 17.104 1.00 0.00 C
|
| 663 |
+
ATOM 662 CB SER A 82 -9.246 14.798 15.776 1.00 0.00 C
|
| 664 |
+
ATOM 663 O SER A 82 -7.802 13.677 18.297 1.00 0.00 O
|
| 665 |
+
ATOM 664 OG SER A 82 -10.183 14.790 14.713 1.00 0.00 O
|
| 666 |
+
ATOM 665 N GLY A 83 -6.528 13.110 16.608 1.00 0.00 N
|
| 667 |
+
ATOM 666 CA GLY A 83 -5.286 13.152 17.364 1.00 0.00 C
|
| 668 |
+
ATOM 667 C GLY A 83 -5.062 11.917 18.215 1.00 0.00 C
|
| 669 |
+
ATOM 668 O GLY A 83 -4.056 11.816 18.919 1.00 0.00 O
|
| 670 |
+
ATOM 669 N LYS A 84 -5.964 10.952 18.211 1.00 0.00 N
|
| 671 |
+
ATOM 670 CA LYS A 84 -5.880 9.786 19.085 1.00 0.00 C
|
| 672 |
+
ATOM 671 C LYS A 84 -5.607 8.517 18.281 1.00 0.00 C
|
| 673 |
+
ATOM 672 CB LYS A 84 -7.167 9.626 19.895 1.00 0.00 C
|
| 674 |
+
ATOM 673 O LYS A 84 -5.990 8.421 17.114 1.00 0.00 O
|
| 675 |
+
ATOM 674 CG LYS A 84 -7.491 10.819 20.783 1.00 0.00 C
|
| 676 |
+
ATOM 675 CD LYS A 84 -6.459 10.990 21.889 1.00 0.00 C
|
| 677 |
+
ATOM 676 CE LYS A 84 -6.808 12.154 22.806 1.00 0.00 C
|
| 678 |
+
ATOM 677 NZ LYS A 84 -5.817 12.304 23.913 1.00 0.00 N
|
| 679 |
+
ATOM 678 N PRO A 85 -4.911 7.559 18.918 1.00 0.00 N
|
| 680 |
+
ATOM 679 CA PRO A 85 -4.683 6.280 18.244 1.00 0.00 C
|
| 681 |
+
ATOM 680 C PRO A 85 -5.960 5.456 18.091 1.00 0.00 C
|
| 682 |
+
ATOM 681 CB PRO A 85 -3.682 5.571 19.160 1.00 0.00 C
|
| 683 |
+
ATOM 682 O PRO A 85 -6.927 5.670 18.827 1.00 0.00 O
|
| 684 |
+
ATOM 683 CG PRO A 85 -3.942 6.138 20.519 1.00 0.00 C
|
| 685 |
+
ATOM 684 CD PRO A 85 -4.322 7.583 20.369 1.00 0.00 C
|
| 686 |
+
ATOM 685 N PHE A 86 -5.997 4.614 17.189 1.00 0.00 N
|
| 687 |
+
ATOM 686 CA PHE A 86 -7.072 3.645 17.003 1.00 0.00 C
|
| 688 |
+
ATOM 687 C PHE A 86 -6.512 2.282 16.619 1.00 0.00 C
|
| 689 |
+
ATOM 688 CB PHE A 86 -8.056 4.130 15.933 1.00 0.00 C
|
| 690 |
+
ATOM 689 O PHE A 86 -5.380 2.182 16.138 1.00 0.00 O
|
| 691 |
+
ATOM 690 CG PHE A 86 -7.468 4.181 14.548 1.00 0.00 C
|
| 692 |
+
ATOM 691 CD1 PHE A 86 -6.984 5.374 14.028 1.00 0.00 C
|
| 693 |
+
ATOM 692 CD2 PHE A 86 -7.401 3.035 13.766 1.00 0.00 C
|
| 694 |
+
ATOM 693 CE1 PHE A 86 -6.441 5.425 12.746 1.00 0.00 C
|
| 695 |
+
ATOM 694 CE2 PHE A 86 -6.859 3.078 12.486 1.00 0.00 C
|
| 696 |
+
ATOM 695 CZ PHE A 86 -6.380 4.274 11.977 1.00 0.00 C
|
| 697 |
+
ATOM 696 N LYS A 87 -7.240 1.250 16.867 1.00 0.00 N
|
| 698 |
+
ATOM 697 CA LYS A 87 -7.072 -0.119 16.388 1.00 0.00 C
|
| 699 |
+
ATOM 698 C LYS A 87 -8.340 -0.621 15.703 1.00 0.00 C
|
| 700 |
+
ATOM 699 CB LYS A 87 -6.695 -1.050 17.541 1.00 0.00 C
|
| 701 |
+
ATOM 700 O LYS A 87 -9.386 -0.753 16.343 1.00 0.00 O
|
| 702 |
+
ATOM 701 CG LYS A 87 -6.491 -2.499 17.125 1.00 0.00 C
|
| 703 |
+
ATOM 702 CD LYS A 87 -5.964 -3.343 18.278 1.00 0.00 C
|
| 704 |
+
ATOM 703 CE LYS A 87 -7.037 -3.580 19.334 1.00 0.00 C
|
| 705 |
+
ATOM 704 NZ LYS A 87 -6.617 -4.612 20.329 1.00 0.00 N
|
| 706 |
+
ATOM 705 N ILE A 88 -8.267 -0.821 14.410 1.00 0.00 N
|
| 707 |
+
ATOM 706 CA ILE A 88 -9.370 -1.418 13.665 1.00 0.00 C
|
| 708 |
+
ATOM 707 C ILE A 88 -9.080 -2.895 13.406 1.00 0.00 C
|
| 709 |
+
ATOM 708 CB ILE A 88 -9.615 -0.679 12.330 1.00 0.00 C
|
| 710 |
+
ATOM 709 O ILE A 88 -7.988 -3.250 12.956 1.00 0.00 O
|
| 711 |
+
ATOM 710 CG1 ILE A 88 -9.983 0.786 12.591 1.00 0.00 C
|
| 712 |
+
ATOM 711 CG2 ILE A 88 -10.707 -1.381 11.516 1.00 0.00 C
|
| 713 |
+
ATOM 712 CD1 ILE A 88 -9.990 1.655 11.340 1.00 0.00 C
|
| 714 |
+
ATOM 713 N GLN A 89 -10.043 -3.767 13.655 1.00 0.00 N
|
| 715 |
+
ATOM 714 CA GLN A 89 -10.008 -5.188 13.328 1.00 0.00 C
|
| 716 |
+
ATOM 715 C GLN A 89 -11.191 -5.580 12.449 1.00 0.00 C
|
| 717 |
+
ATOM 716 CB GLN A 89 -9.999 -6.033 14.603 1.00 0.00 C
|
| 718 |
+
ATOM 717 O GLN A 89 -12.337 -5.238 12.750 1.00 0.00 O
|
| 719 |
+
ATOM 718 CG GLN A 89 -8.782 -5.798 15.488 1.00 0.00 C
|
| 720 |
+
ATOM 719 CD GLN A 89 -8.919 -6.440 16.855 1.00 0.00 C
|
| 721 |
+
ATOM 720 NE2 GLN A 89 -8.208 -7.543 17.067 1.00 0.00 N
|
| 722 |
+
ATOM 721 OE1 GLN A 89 -9.656 -5.949 17.716 1.00 0.00 O
|
| 723 |
+
ATOM 722 N VAL A 90 -10.900 -6.236 11.367 1.00 0.00 N
|
| 724 |
+
ATOM 723 CA VAL A 90 -11.927 -6.766 10.478 1.00 0.00 C
|
| 725 |
+
ATOM 724 C VAL A 90 -11.793 -8.284 10.379 1.00 0.00 C
|
| 726 |
+
ATOM 725 CB VAL A 90 -11.845 -6.131 9.072 1.00 0.00 C
|
| 727 |
+
ATOM 726 O VAL A 90 -10.782 -8.793 9.888 1.00 0.00 O
|
| 728 |
+
ATOM 727 CG1 VAL A 90 -12.985 -6.631 8.186 1.00 0.00 C
|
| 729 |
+
ATOM 728 CG2 VAL A 90 -11.872 -4.608 9.173 1.00 0.00 C
|
| 730 |
+
ATOM 729 N LEU A 91 -12.759 -8.955 10.889 1.00 0.00 N
|
| 731 |
+
ATOM 730 CA LEU A 91 -12.823 -10.409 10.796 1.00 0.00 C
|
| 732 |
+
ATOM 731 C LEU A 91 -13.713 -10.841 9.636 1.00 0.00 C
|
| 733 |
+
ATOM 732 CB LEU A 91 -13.344 -11.009 12.105 1.00 0.00 C
|
| 734 |
+
ATOM 733 O LEU A 91 -14.859 -10.397 9.528 1.00 0.00 O
|
| 735 |
+
ATOM 734 CG LEU A 91 -13.462 -12.533 12.154 1.00 0.00 C
|
| 736 |
+
ATOM 735 CD1 LEU A 91 -12.091 -13.176 11.983 1.00 0.00 C
|
| 737 |
+
ATOM 736 CD2 LEU A 91 -14.108 -12.977 13.461 1.00 0.00 C
|
| 738 |
+
ATOM 737 N VAL A 92 -13.145 -11.701 8.754 1.00 0.00 N
|
| 739 |
+
ATOM 738 CA VAL A 92 -13.897 -12.218 7.616 1.00 0.00 C
|
| 740 |
+
ATOM 739 C VAL A 92 -14.633 -13.493 8.021 1.00 0.00 C
|
| 741 |
+
ATOM 740 CB VAL A 92 -12.976 -12.496 6.406 1.00 0.00 C
|
| 742 |
+
ATOM 741 O VAL A 92 -14.006 -14.512 8.323 1.00 0.00 O
|
| 743 |
+
ATOM 742 CG1 VAL A 92 -13.789 -12.988 5.211 1.00 0.00 C
|
| 744 |
+
ATOM 743 CG2 VAL A 92 -12.185 -11.242 6.040 1.00 0.00 C
|
| 745 |
+
ATOM 744 N GLU A 93 -15.906 -13.406 8.068 1.00 0.00 N
|
| 746 |
+
ATOM 745 CA GLU A 93 -16.771 -14.556 8.314 1.00 0.00 C
|
| 747 |
+
ATOM 746 C GLU A 93 -17.405 -15.056 7.018 1.00 0.00 C
|
| 748 |
+
ATOM 747 CB GLU A 93 -17.860 -14.201 9.329 1.00 0.00 C
|
| 749 |
+
ATOM 748 O GLU A 93 -17.310 -14.397 5.980 1.00 0.00 O
|
| 750 |
+
ATOM 749 CG GLU A 93 -17.324 -13.857 10.711 1.00 0.00 C
|
| 751 |
+
ATOM 750 CD GLU A 93 -16.930 -15.081 11.523 1.00 0.00 C
|
| 752 |
+
ATOM 751 OE1 GLU A 93 -17.261 -16.216 11.112 1.00 0.00 O
|
| 753 |
+
ATOM 752 OE2 GLU A 93 -16.287 -14.903 12.581 1.00 0.00 O
|
| 754 |
+
ATOM 753 N PRO A 94 -17.993 -16.192 7.026 1.00 0.00 N
|
| 755 |
+
ATOM 754 CA PRO A 94 -18.586 -16.711 5.791 1.00 0.00 C
|
| 756 |
+
ATOM 755 C PRO A 94 -19.658 -15.787 5.218 1.00 0.00 C
|
| 757 |
+
ATOM 756 CB PRO A 94 -19.195 -18.047 6.227 1.00 0.00 C
|
| 758 |
+
ATOM 757 O PRO A 94 -19.813 -15.698 3.997 1.00 0.00 O
|
| 759 |
+
ATOM 758 CG PRO A 94 -18.323 -18.516 7.347 1.00 0.00 C
|
| 760 |
+
ATOM 759 CD PRO A 94 -17.900 -17.323 8.154 1.00 0.00 C
|
| 761 |
+
ATOM 760 N ASP A 95 -20.324 -15.082 5.998 1.00 0.00 N
|
| 762 |
+
ATOM 761 CA ASP A 95 -21.492 -14.355 5.510 1.00 0.00 C
|
| 763 |
+
ATOM 762 C ASP A 95 -21.298 -12.847 5.650 1.00 0.00 C
|
| 764 |
+
ATOM 763 CB ASP A 95 -22.751 -14.796 6.259 1.00 0.00 C
|
| 765 |
+
ATOM 764 O ASP A 95 -22.096 -12.063 5.131 1.00 0.00 O
|
| 766 |
+
ATOM 765 CG ASP A 95 -23.123 -16.244 5.993 1.00 0.00 C
|
| 767 |
+
ATOM 766 OD1 ASP A 95 -23.003 -16.701 4.836 1.00 0.00 O
|
| 768 |
+
ATOM 767 OD2 ASP A 95 -23.542 -16.933 6.948 1.00 0.00 O
|
| 769 |
+
ATOM 768 N HIS A 96 -20.303 -12.369 6.422 1.00 0.00 N
|
| 770 |
+
ATOM 769 CA HIS A 96 -20.176 -10.937 6.670 1.00 0.00 C
|
| 771 |
+
ATOM 770 C HIS A 96 -18.759 -10.576 7.100 1.00 0.00 C
|
| 772 |
+
ATOM 771 CB HIS A 96 -21.178 -10.488 7.734 1.00 0.00 C
|
| 773 |
+
ATOM 772 O HIS A 96 -17.967 -11.456 7.447 1.00 0.00 O
|
| 774 |
+
ATOM 773 CG HIS A 96 -21.011 -11.182 9.048 1.00 0.00 C
|
| 775 |
+
ATOM 774 CD2 HIS A 96 -20.340 -10.818 10.167 1.00 0.00 C
|
| 776 |
+
ATOM 775 ND1 HIS A 96 -21.573 -12.411 9.317 1.00 0.00 N
|
| 777 |
+
ATOM 776 CE1 HIS A 96 -21.256 -12.773 10.549 1.00 0.00 C
|
| 778 |
+
ATOM 777 NE2 HIS A 96 -20.507 -11.824 11.086 1.00 0.00 N
|
| 779 |
+
ATOM 778 N PHE A 97 -18.492 -9.387 6.992 1.00 0.00 N
|
| 780 |
+
ATOM 779 CA PHE A 97 -17.372 -8.772 7.695 1.00 0.00 C
|
| 781 |
+
ATOM 780 C PHE A 97 -17.789 -8.326 9.092 1.00 0.00 C
|
| 782 |
+
ATOM 781 CB PHE A 97 -16.830 -7.578 6.903 1.00 0.00 C
|
| 783 |
+
ATOM 782 O PHE A 97 -18.866 -7.752 9.271 1.00 0.00 O
|
| 784 |
+
ATOM 783 CG PHE A 97 -16.252 -7.949 5.564 1.00 0.00 C
|
| 785 |
+
ATOM 784 CD1 PHE A 97 -14.968 -8.471 5.467 1.00 0.00 C
|
| 786 |
+
ATOM 785 CD2 PHE A 97 -16.993 -7.777 4.402 1.00 0.00 C
|
| 787 |
+
ATOM 786 CE1 PHE A 97 -14.430 -8.816 4.228 1.00 0.00 C
|
| 788 |
+
ATOM 787 CE2 PHE A 97 -16.463 -8.119 3.162 1.00 0.00 C
|
| 789 |
+
ATOM 788 CZ PHE A 97 -15.180 -8.638 3.078 1.00 0.00 C
|
| 790 |
+
ATOM 789 N LYS A 98 -16.994 -8.633 10.057 1.00 0.00 N
|
| 791 |
+
ATOM 790 CA LYS A 98 -17.162 -8.146 11.423 1.00 0.00 C
|
| 792 |
+
ATOM 791 C LYS A 98 -16.091 -7.119 11.778 1.00 0.00 C
|
| 793 |
+
ATOM 792 CB LYS A 98 -17.120 -9.310 12.415 1.00 0.00 C
|
| 794 |
+
ATOM 793 O LYS A 98 -14.894 -7.409 11.700 1.00 0.00 O
|
| 795 |
+
ATOM 794 CG LYS A 98 -17.609 -8.952 13.811 1.00 0.00 C
|
| 796 |
+
ATOM 795 CD LYS A 98 -17.530 -10.145 14.754 1.00 0.00 C
|
| 797 |
+
ATOM 796 CE LYS A 98 -18.651 -11.142 14.493 1.00 0.00 C
|
| 798 |
+
ATOM 797 NZ LYS A 98 -18.556 -12.330 15.392 1.00 0.00 N
|
| 799 |
+
ATOM 798 N VAL A 99 -16.527 -5.959 12.249 1.00 0.00 N
|
| 800 |
+
ATOM 799 CA VAL A 99 -15.605 -4.860 12.517 1.00 0.00 C
|
| 801 |
+
ATOM 800 C VAL A 99 -15.601 -4.540 14.011 1.00 0.00 C
|
| 802 |
+
ATOM 801 CB VAL A 99 -15.974 -3.599 11.703 1.00 0.00 C
|
| 803 |
+
ATOM 802 O VAL A 99 -16.661 -4.370 14.618 1.00 0.00 O
|
| 804 |
+
ATOM 803 CG1 VAL A 99 -14.946 -2.492 11.929 1.00 0.00 C
|
| 805 |
+
ATOM 804 CG2 VAL A 99 -16.083 -3.936 10.218 1.00 0.00 C
|
| 806 |
+
ATOM 805 N ALA A 100 -14.452 -4.442 14.558 1.00 0.00 N
|
| 807 |
+
ATOM 806 CA ALA A 100 -14.205 -3.926 15.901 1.00 0.00 C
|
| 808 |
+
ATOM 807 C ALA A 100 -13.231 -2.751 15.866 1.00 0.00 C
|
| 809 |
+
ATOM 808 CB ALA A 100 -13.669 -5.032 16.806 1.00 0.00 C
|
| 810 |
+
ATOM 809 O ALA A 100 -12.309 -2.725 15.047 1.00 0.00 O
|
| 811 |
+
ATOM 810 N VAL A 101 -13.456 -1.815 16.715 1.00 0.00 N
|
| 812 |
+
ATOM 811 CA VAL A 101 -12.556 -0.680 16.889 1.00 0.00 C
|
| 813 |
+
ATOM 812 C VAL A 101 -12.178 -0.542 18.362 1.00 0.00 C
|
| 814 |
+
ATOM 813 CB VAL A 101 -13.191 0.632 16.375 1.00 0.00 C
|
| 815 |
+
ATOM 814 O VAL A 101 -13.051 -0.503 19.232 1.00 0.00 O
|
| 816 |
+
ATOM 815 CG1 VAL A 101 -12.234 1.807 16.570 1.00 0.00 C
|
| 817 |
+
ATOM 816 CG2 VAL A 101 -13.581 0.496 14.905 1.00 0.00 C
|
| 818 |
+
ATOM 817 N ASN A 102 -10.940 -0.487 18.537 1.00 0.00 N
|
| 819 |
+
ATOM 818 CA ASN A 102 -10.427 -0.407 19.901 1.00 0.00 C
|
| 820 |
+
ATOM 819 C ASN A 102 -11.007 -1.509 20.783 1.00 0.00 C
|
| 821 |
+
ATOM 820 CB ASN A 102 -10.719 0.967 20.506 1.00 0.00 C
|
| 822 |
+
ATOM 821 O ASN A 102 -11.481 -1.240 21.888 1.00 0.00 O
|
| 823 |
+
ATOM 822 CG ASN A 102 -10.073 2.097 19.729 1.00 0.00 C
|
| 824 |
+
ATOM 823 ND2 ASN A 102 -10.697 3.268 19.754 1.00 0.00 N
|
| 825 |
+
ATOM 824 OD1 ASN A 102 -9.021 1.918 19.109 1.00 0.00 O
|
| 826 |
+
ATOM 825 N ASP A 103 -10.978 -2.637 20.287 1.00 0.00 N
|
| 827 |
+
ATOM 826 CA ASP A 103 -11.288 -3.901 20.949 1.00 0.00 C
|
| 828 |
+
ATOM 827 C ASP A 103 -12.763 -3.969 21.339 1.00 0.00 C
|
| 829 |
+
ATOM 828 CB ASP A 103 -10.407 -4.089 22.185 1.00 0.00 C
|
| 830 |
+
ATOM 829 O ASP A 103 -13.144 -4.750 22.213 1.00 0.00 O
|
| 831 |
+
ATOM 830 CG ASP A 103 -8.931 -4.210 21.849 1.00 0.00 C
|
| 832 |
+
ATOM 831 OD1 ASP A 103 -8.588 -4.848 20.831 1.00 0.00 O
|
| 833 |
+
ATOM 832 OD2 ASP A 103 -8.104 -3.664 22.612 1.00 0.00 O
|
| 834 |
+
ATOM 833 N ALA A 104 -13.531 -3.130 20.731 1.00 0.00 N
|
| 835 |
+
ATOM 834 CA ALA A 104 -14.976 -3.170 20.932 1.00 0.00 C
|
| 836 |
+
ATOM 835 C ALA A 104 -15.707 -3.414 19.615 1.00 0.00 C
|
| 837 |
+
ATOM 836 CB ALA A 104 -15.461 -1.871 21.573 1.00 0.00 C
|
| 838 |
+
ATOM 837 O ALA A 104 -15.391 -2.792 18.598 1.00 0.00 O
|
| 839 |
+
ATOM 838 N HIS A 105 -16.656 -4.361 19.642 1.00 0.00 N
|
| 840 |
+
ATOM 839 CA HIS A 105 -17.479 -4.617 18.465 1.00 0.00 C
|
| 841 |
+
ATOM 840 C HIS A 105 -18.170 -3.345 17.988 1.00 0.00 C
|
| 842 |
+
ATOM 841 CB HIS A 105 -18.518 -5.700 18.762 1.00 0.00 C
|
| 843 |
+
ATOM 842 O HIS A 105 -18.731 -2.599 18.795 1.00 0.00 O
|
| 844 |
+
ATOM 843 CG HIS A 105 -19.488 -5.923 17.646 1.00 0.00 C
|
| 845 |
+
ATOM 844 CD2 HIS A 105 -20.804 -5.623 17.540 1.00 0.00 C
|
| 846 |
+
ATOM 845 ND1 HIS A 105 -19.133 -6.527 16.460 1.00 0.00 N
|
| 847 |
+
ATOM 846 CE1 HIS A 105 -20.192 -6.589 15.669 1.00 0.00 C
|
| 848 |
+
ATOM 847 NE2 HIS A 105 -21.219 -6.048 16.302 1.00 0.00 N
|
| 849 |
+
ATOM 848 N LEU A 106 -18.138 -3.089 16.655 1.00 0.00 N
|
| 850 |
+
ATOM 849 CA LEU A 106 -18.742 -1.876 16.114 1.00 0.00 C
|
| 851 |
+
ATOM 850 C LEU A 106 -19.902 -2.214 15.183 1.00 0.00 C
|
| 852 |
+
ATOM 851 CB LEU A 106 -17.697 -1.044 15.367 1.00 0.00 C
|
| 853 |
+
ATOM 852 O LEU A 106 -21.019 -1.730 15.375 1.00 0.00 O
|
| 854 |
+
ATOM 853 CG LEU A 106 -18.185 0.274 14.763 1.00 0.00 C
|
| 855 |
+
ATOM 854 CD1 LEU A 106 -18.637 1.226 15.867 1.00 0.00 C
|
| 856 |
+
ATOM 855 CD2 LEU A 106 -17.090 0.913 13.916 1.00 0.00 C
|
| 857 |
+
ATOM 856 N LEU A 107 -19.681 -3.024 14.145 1.00 0.00 N
|
| 858 |
+
ATOM 857 CA LEU A 107 -20.725 -3.303 13.165 1.00 0.00 C
|
| 859 |
+
ATOM 858 C LEU A 107 -20.420 -4.583 12.395 1.00 0.00 C
|
| 860 |
+
ATOM 859 CB LEU A 107 -20.875 -2.132 12.192 1.00 0.00 C
|
| 861 |
+
ATOM 860 O LEU A 107 -19.320 -5.131 12.505 1.00 0.00 O
|
| 862 |
+
ATOM 861 CG LEU A 107 -19.643 -1.785 11.354 1.00 0.00 C
|
| 863 |
+
ATOM 862 CD1 LEU A 107 -19.550 -2.706 10.142 1.00 0.00 C
|
| 864 |
+
ATOM 863 CD2 LEU A 107 -19.684 -0.324 10.920 1.00 0.00 C
|
| 865 |
+
ATOM 864 N GLN A 108 -21.307 -5.024 11.693 1.00 0.00 N
|
| 866 |
+
ATOM 865 CA GLN A 108 -21.212 -6.108 10.721 1.00 0.00 C
|
| 867 |
+
ATOM 866 C GLN A 108 -21.705 -5.661 9.348 1.00 0.00 C
|
| 868 |
+
ATOM 867 CB GLN A 108 -22.007 -7.326 11.194 1.00 0.00 C
|
| 869 |
+
ATOM 868 O GLN A 108 -22.616 -4.836 9.249 1.00 0.00 O
|
| 870 |
+
ATOM 869 CG GLN A 108 -21.456 -7.966 12.461 1.00 0.00 C
|
| 871 |
+
ATOM 870 CD GLN A 108 -22.326 -9.099 12.974 1.00 0.00 C
|
| 872 |
+
ATOM 871 NE2 GLN A 108 -22.051 -9.554 14.190 1.00 0.00 N
|
| 873 |
+
ATOM 872 OE1 GLN A 108 -23.238 -9.560 12.281 1.00 0.00 O
|
| 874 |
+
ATOM 873 N TYR A 109 -21.107 -6.152 8.335 1.00 0.00 N
|
| 875 |
+
ATOM 874 CA TYR A 109 -21.474 -5.855 6.955 1.00 0.00 C
|
| 876 |
+
ATOM 875 C TYR A 109 -21.578 -7.133 6.130 1.00 0.00 C
|
| 877 |
+
ATOM 876 CB TYR A 109 -20.452 -4.906 6.319 1.00 0.00 C
|
| 878 |
+
ATOM 877 O TYR A 109 -20.570 -7.789 5.859 1.00 0.00 O
|
| 879 |
+
ATOM 878 CG TYR A 109 -20.866 -4.390 4.962 1.00 0.00 C
|
| 880 |
+
ATOM 879 CD1 TYR A 109 -21.774 -3.341 4.841 1.00 0.00 C
|
| 881 |
+
ATOM 880 CD2 TYR A 109 -20.351 -4.951 3.798 1.00 0.00 C
|
| 882 |
+
ATOM 881 CE1 TYR A 109 -22.160 -2.862 3.593 1.00 0.00 C
|
| 883 |
+
ATOM 882 CE2 TYR A 109 -20.729 -4.482 2.545 1.00 0.00 C
|
| 884 |
+
ATOM 883 OH TYR A 109 -22.010 -2.969 1.214 1.00 0.00 O
|
| 885 |
+
ATOM 884 CZ TYR A 109 -21.632 -3.439 2.452 1.00 0.00 C
|
| 886 |
+
ATOM 885 N ASN A 110 -22.754 -7.482 5.711 1.00 0.00 N
|
| 887 |
+
ATOM 886 CA ASN A 110 -22.961 -8.710 4.950 1.00 0.00 C
|
| 888 |
+
ATOM 887 C ASN A 110 -22.268 -8.649 3.591 1.00 0.00 C
|
| 889 |
+
ATOM 888 CB ASN A 110 -24.455 -8.986 4.771 1.00 0.00 C
|
| 890 |
+
ATOM 889 O ASN A 110 -22.259 -7.603 2.940 1.00 0.00 O
|
| 891 |
+
ATOM 890 CG ASN A 110 -25.132 -9.393 6.065 1.00 0.00 C
|
| 892 |
+
ATOM 891 ND2 ASN A 110 -26.415 -9.072 6.190 1.00 0.00 N
|
| 893 |
+
ATOM 892 OD1 ASN A 110 -24.508 -9.988 6.947 1.00 0.00 O
|
| 894 |
+
ATOM 893 N HIS A 111 -21.678 -9.752 3.195 1.00 0.00 N
|
| 895 |
+
ATOM 894 CA HIS A 111 -21.030 -9.805 1.889 1.00 0.00 C
|
| 896 |
+
ATOM 895 C HIS A 111 -22.025 -9.519 0.769 1.00 0.00 C
|
| 897 |
+
ATOM 896 CB HIS A 111 -20.374 -11.169 1.671 1.00 0.00 C
|
| 898 |
+
ATOM 897 O HIS A 111 -22.970 -10.283 0.562 1.00 0.00 O
|
| 899 |
+
ATOM 898 CG HIS A 111 -19.282 -11.471 2.648 1.00 0.00 C
|
| 900 |
+
ATOM 899 CD2 HIS A 111 -18.974 -12.610 3.313 1.00 0.00 C
|
| 901 |
+
ATOM 900 ND1 HIS A 111 -18.353 -10.532 3.041 1.00 0.00 N
|
| 902 |
+
ATOM 901 CE1 HIS A 111 -17.519 -11.082 3.907 1.00 0.00 C
|
| 903 |
+
ATOM 902 NE2 HIS A 111 -17.873 -12.343 4.089 1.00 0.00 N
|
| 904 |
+
ATOM 903 N ARG A 112 -21.809 -8.467 0.025 1.00 0.00 N
|
| 905 |
+
ATOM 904 CA ARG A 112 -22.565 -8.229 -1.199 1.00 0.00 C
|
| 906 |
+
ATOM 905 C ARG A 112 -21.838 -8.800 -2.412 1.00 0.00 C
|
| 907 |
+
ATOM 906 CB ARG A 112 -22.813 -6.732 -1.396 1.00 0.00 C
|
| 908 |
+
ATOM 907 O ARG A 112 -22.469 -9.154 -3.410 1.00 0.00 O
|
| 909 |
+
ATOM 908 CG ARG A 112 -23.659 -6.099 -0.302 1.00 0.00 C
|
| 910 |
+
ATOM 909 CD ARG A 112 -23.827 -4.601 -0.514 1.00 0.00 C
|
| 911 |
+
ATOM 910 NE ARG A 112 -24.461 -3.961 0.635 1.00 0.00 N
|
| 912 |
+
ATOM 911 NH1 ARG A 112 -24.191 -1.807 -0.153 1.00 0.00 N
|
| 913 |
+
ATOM 912 NH2 ARG A 112 -25.210 -2.173 1.867 1.00 0.00 N
|
| 914 |
+
ATOM 913 CZ ARG A 112 -24.619 -2.648 0.780 1.00 0.00 C
|
| 915 |
+
ATOM 914 N VAL A 113 -20.530 -8.817 -2.283 1.00 0.00 N
|
| 916 |
+
ATOM 915 CA VAL A 113 -19.693 -9.572 -3.210 1.00 0.00 C
|
| 917 |
+
ATOM 916 C VAL A 113 -19.313 -10.913 -2.587 1.00 0.00 C
|
| 918 |
+
ATOM 917 CB VAL A 113 -18.422 -8.783 -3.596 1.00 0.00 C
|
| 919 |
+
ATOM 918 O VAL A 113 -18.570 -10.959 -1.604 1.00 0.00 O
|
| 920 |
+
ATOM 919 CG1 VAL A 113 -17.516 -9.625 -4.492 1.00 0.00 C
|
| 921 |
+
ATOM 920 CG2 VAL A 113 -18.796 -7.474 -4.288 1.00 0.00 C
|
| 922 |
+
ATOM 921 N LYS A 114 -19.778 -11.968 -3.226 1.00 0.00 N
|
| 923 |
+
ATOM 922 CA LYS A 114 -19.720 -13.278 -2.585 1.00 0.00 C
|
| 924 |
+
ATOM 923 C LYS A 114 -18.414 -13.995 -2.917 1.00 0.00 C
|
| 925 |
+
ATOM 924 CB LYS A 114 -20.911 -14.137 -3.011 1.00 0.00 C
|
| 926 |
+
ATOM 925 O LYS A 114 -17.970 -14.866 -2.166 1.00 0.00 O
|
| 927 |
+
ATOM 926 CG LYS A 114 -22.263 -13.564 -2.608 1.00 0.00 C
|
| 928 |
+
ATOM 927 CD LYS A 114 -22.415 -13.502 -1.094 1.00 0.00 C
|
| 929 |
+
ATOM 928 CE LYS A 114 -23.812 -13.052 -0.689 1.00 0.00 C
|
| 930 |
+
ATOM 929 NZ LYS A 114 -23.934 -12.887 0.790 1.00 0.00 N
|
| 931 |
+
ATOM 930 N LYS A 115 -17.880 -13.595 -4.019 1.00 0.00 N
|
| 932 |
+
ATOM 931 CA LYS A 115 -16.609 -14.221 -4.372 1.00 0.00 C
|
| 933 |
+
ATOM 932 C LYS A 115 -15.451 -13.579 -3.613 1.00 0.00 C
|
| 934 |
+
ATOM 933 CB LYS A 115 -16.365 -14.127 -5.878 1.00 0.00 C
|
| 935 |
+
ATOM 934 O LYS A 115 -14.687 -12.796 -4.182 1.00 0.00 O
|
| 936 |
+
ATOM 935 CG LYS A 115 -17.304 -14.986 -6.713 1.00 0.00 C
|
| 937 |
+
ATOM 936 CD LYS A 115 -16.951 -14.924 -8.193 1.00 0.00 C
|
| 938 |
+
ATOM 937 CE LYS A 115 -17.920 -15.745 -9.034 1.00 0.00 C
|
| 939 |
+
ATOM 938 NZ LYS A 115 -17.631 -15.618 -10.494 1.00 0.00 N
|
| 940 |
+
ATOM 939 N LEU A 116 -15.261 -14.071 -2.401 1.00 0.00 N
|
| 941 |
+
ATOM 940 CA LEU A 116 -14.357 -13.438 -1.446 1.00 0.00 C
|
| 942 |
+
ATOM 941 C LEU A 116 -12.904 -13.623 -1.868 1.00 0.00 C
|
| 943 |
+
ATOM 942 CB LEU A 116 -14.570 -14.016 -0.043 1.00 0.00 C
|
| 944 |
+
ATOM 943 O LEU A 116 -12.059 -12.769 -1.588 1.00 0.00 O
|
| 945 |
+
ATOM 944 CG LEU A 116 -15.927 -13.737 0.605 1.00 0.00 C
|
| 946 |
+
ATOM 945 CD1 LEU A 116 -15.982 -14.348 2.001 1.00 0.00 C
|
| 947 |
+
ATOM 946 CD2 LEU A 116 -16.196 -12.237 0.661 1.00 0.00 C
|
| 948 |
+
ATOM 947 N ASN A 117 -12.691 -14.663 -2.581 1.00 0.00 N
|
| 949 |
+
ATOM 948 CA ASN A 117 -11.330 -14.971 -3.008 1.00 0.00 C
|
| 950 |
+
ATOM 949 C ASN A 117 -10.853 -14.011 -4.095 1.00 0.00 C
|
| 951 |
+
ATOM 950 CB ASN A 117 -11.235 -16.417 -3.497 1.00 0.00 C
|
| 952 |
+
ATOM 951 O ASN A 117 -9.685 -14.041 -4.486 1.00 0.00 O
|
| 953 |
+
ATOM 952 CG ASN A 117 -12.113 -16.685 -4.703 1.00 0.00 C
|
| 954 |
+
ATOM 953 ND2 ASN A 117 -11.680 -17.602 -5.561 1.00 0.00 N
|
| 955 |
+
ATOM 954 OD1 ASN A 117 -13.172 -16.071 -4.865 1.00 0.00 O
|
| 956 |
+
ATOM 955 N GLU A 118 -11.701 -13.170 -4.595 1.00 0.00 N
|
| 957 |
+
ATOM 956 CA GLU A 118 -11.331 -12.187 -5.609 1.00 0.00 C
|
| 958 |
+
ATOM 957 C GLU A 118 -11.001 -10.838 -4.976 1.00 0.00 C
|
| 959 |
+
ATOM 958 CB GLU A 118 -12.454 -12.024 -6.637 1.00 0.00 C
|
| 960 |
+
ATOM 959 O GLU A 118 -10.573 -9.910 -5.667 1.00 0.00 O
|
| 961 |
+
ATOM 960 CG GLU A 118 -12.677 -13.255 -7.504 1.00 0.00 C
|
| 962 |
+
ATOM 961 CD GLU A 118 -13.759 -13.061 -8.554 1.00 0.00 C
|
| 963 |
+
ATOM 962 OE1 GLU A 118 -14.383 -11.976 -8.590 1.00 0.00 O
|
| 964 |
+
ATOM 963 OE2 GLU A 118 -13.986 -14.002 -9.346 1.00 0.00 O
|
| 965 |
+
ATOM 964 N ILE A 119 -11.288 -10.716 -3.711 1.00 0.00 N
|
| 966 |
+
ATOM 965 CA ILE A 119 -10.919 -9.496 -3.001 1.00 0.00 C
|
| 967 |
+
ATOM 966 C ILE A 119 -9.427 -9.520 -2.676 1.00 0.00 C
|
| 968 |
+
ATOM 967 CB ILE A 119 -11.747 -9.322 -1.708 1.00 0.00 C
|
| 969 |
+
ATOM 968 O ILE A 119 -9.009 -10.143 -1.696 1.00 0.00 O
|
| 970 |
+
ATOM 969 CG1 ILE A 119 -13.246 -9.362 -2.025 1.00 0.00 C
|
| 971 |
+
ATOM 970 CG2 ILE A 119 -11.371 -8.017 -0.999 1.00 0.00 C
|
| 972 |
+
ATOM 971 CD1 ILE A 119 -14.135 -9.498 -0.796 1.00 0.00 C
|
| 973 |
+
ATOM 972 N SER A 120 -8.618 -8.850 -3.422 1.00 0.00 N
|
| 974 |
+
ATOM 973 CA SER A 120 -7.183 -9.117 -3.419 1.00 0.00 C
|
| 975 |
+
ATOM 974 C SER A 120 -6.409 -7.960 -2.797 1.00 0.00 C
|
| 976 |
+
ATOM 975 CB SER A 120 -6.681 -9.373 -4.839 1.00 0.00 C
|
| 977 |
+
ATOM 976 O SER A 120 -5.185 -8.026 -2.663 1.00 0.00 O
|
| 978 |
+
ATOM 977 OG SER A 120 -6.972 -8.271 -5.682 1.00 0.00 O
|
| 979 |
+
ATOM 978 N LYS A 121 -7.041 -6.907 -2.391 1.00 0.00 N
|
| 980 |
+
ATOM 979 CA LYS A 121 -6.319 -5.788 -1.793 1.00 0.00 C
|
| 981 |
+
ATOM 980 C LYS A 121 -7.212 -5.005 -0.836 1.00 0.00 C
|
| 982 |
+
ATOM 981 CB LYS A 121 -5.775 -4.859 -2.880 1.00 0.00 C
|
| 983 |
+
ATOM 982 O LYS A 121 -8.434 -4.972 -1.005 1.00 0.00 O
|
| 984 |
+
ATOM 983 CG LYS A 121 -6.853 -4.177 -3.709 1.00 0.00 C
|
| 985 |
+
ATOM 984 CD LYS A 121 -6.251 -3.303 -4.801 1.00 0.00 C
|
| 986 |
+
ATOM 985 CE LYS A 121 -7.330 -2.633 -5.641 1.00 0.00 C
|
| 987 |
+
ATOM 986 NZ LYS A 121 -6.743 -1.754 -6.697 1.00 0.00 N
|
| 988 |
+
ATOM 987 N LEU A 122 -6.620 -4.468 0.166 1.00 0.00 N
|
| 989 |
+
ATOM 988 CA LEU A 122 -7.239 -3.525 1.090 1.00 0.00 C
|
| 990 |
+
ATOM 989 C LEU A 122 -6.600 -2.145 0.967 1.00 0.00 C
|
| 991 |
+
ATOM 990 CB LEU A 122 -7.119 -4.029 2.531 1.00 0.00 C
|
| 992 |
+
ATOM 991 O LEU A 122 -5.434 -1.962 1.327 1.00 0.00 O
|
| 993 |
+
ATOM 992 CG LEU A 122 -7.558 -3.059 3.628 1.00 0.00 C
|
| 994 |
+
ATOM 993 CD1 LEU A 122 -9.043 -2.738 3.487 1.00 0.00 C
|
| 995 |
+
ATOM 994 CD2 LEU A 122 -7.260 -3.638 5.006 1.00 0.00 C
|
| 996 |
+
ATOM 995 N GLY A 123 -7.331 -1.199 0.328 1.00 0.00 N
|
| 997 |
+
ATOM 996 CA GLY A 123 -6.908 0.192 0.303 1.00 0.00 C
|
| 998 |
+
ATOM 997 C GLY A 123 -7.196 0.925 1.600 1.00 0.00 C
|
| 999 |
+
ATOM 998 O GLY A 123 -8.317 0.878 2.110 1.00 0.00 O
|
| 1000 |
+
ATOM 999 N ILE A 124 -6.227 1.583 2.172 1.00 0.00 N
|
| 1001 |
+
ATOM 1000 CA ILE A 124 -6.334 2.386 3.385 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 C ILE A 124 -5.990 3.839 3.074 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 CB ILE A 124 -5.416 1.844 4.503 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 O ILE A 124 -4.904 4.132 2.566 1.00 0.00 O
|
| 1005 |
+
ATOM 1004 CG1 ILE A 124 -5.685 0.354 4.741 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 CG2 ILE A 124 -5.604 2.648 5.794 1.00 0.00 C
|
| 1007 |
+
ATOM 1006 CD1 ILE A 124 -4.582 -0.359 5.512 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 N SER A 125 -6.921 4.753 3.307 1.00 0.00 N
|
| 1009 |
+
ATOM 1008 CA SER A 125 -6.691 6.156 2.977 1.00 0.00 C
|
| 1010 |
+
ATOM 1009 C SER A 125 -7.398 7.080 3.963 1.00 0.00 C
|
| 1011 |
+
ATOM 1010 CB SER A 125 -7.165 6.457 1.555 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 O SER A 125 -8.182 6.622 4.798 1.00 0.00 O
|
| 1013 |
+
ATOM 1012 OG SER A 125 -8.566 6.276 1.442 1.00 0.00 O
|
| 1014 |
+
ATOM 1013 N GLY A 126 -7.135 8.286 3.874 1.00 0.00 N
|
| 1015 |
+
ATOM 1014 CA GLY A 126 -7.755 9.304 4.707 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 C GLY A 126 -6.781 9.966 5.663 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 O GLY A 126 -5.566 9.920 5.452 1.00 0.00 O
|
| 1018 |
+
ATOM 1017 N ASP A 127 -7.277 10.626 6.551 1.00 0.00 N
|
| 1019 |
+
ATOM 1018 CA ASP A 127 -6.554 11.538 7.432 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 C ASP A 127 -6.023 10.805 8.663 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 CB ASP A 127 -7.454 12.698 7.859 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 O ASP A 127 -6.418 11.108 9.790 1.00 0.00 O
|
| 1023 |
+
ATOM 1022 CG ASP A 127 -8.008 13.484 6.683 1.00 0.00 C
|
| 1024 |
+
ATOM 1023 OD1 ASP A 127 -7.226 13.880 5.792 1.00 0.00 O
|
| 1025 |
+
ATOM 1024 OD2 ASP A 127 -9.237 13.712 6.649 1.00 0.00 O
|
| 1026 |
+
ATOM 1025 N ILE A 128 -4.996 9.931 8.441 1.00 0.00 N
|
| 1027 |
+
ATOM 1026 CA ILE A 128 -4.435 9.133 9.525 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 C ILE A 128 -2.923 9.012 9.346 1.00 0.00 C
|
| 1029 |
+
ATOM 1028 CB ILE A 128 -5.081 7.731 9.588 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 O ILE A 128 -2.409 9.165 8.235 1.00 0.00 O
|
| 1031 |
+
ATOM 1030 CG1 ILE A 128 -4.812 6.960 8.290 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 CG2 ILE A 128 -6.584 7.840 9.859 1.00 0.00 C
|
| 1033 |
+
ATOM 1032 CD1 ILE A 128 -5.240 5.500 8.337 1.00 0.00 C
|
| 1034 |
+
ATOM 1033 N ASP A 129 -2.233 8.768 10.352 1.00 0.00 N
|
| 1035 |
+
ATOM 1034 CA ASP A 129 -0.880 8.223 10.398 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 C ASP A 129 -0.903 6.718 10.656 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 CB ASP A 129 -0.052 8.929 11.474 1.00 0.00 C
|
| 1038 |
+
ATOM 1037 O ASP A 129 -1.238 6.277 11.757 1.00 0.00 O
|
| 1039 |
+
ATOM 1038 CG ASP A 129 0.122 10.414 11.209 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 OD1 ASP A 129 0.466 10.793 10.069 1.00 0.00 O
|
| 1041 |
+
ATOM 1040 OD2 ASP A 129 -0.083 11.211 12.150 1.00 0.00 O
|
| 1042 |
+
ATOM 1041 N LEU A 130 -0.631 6.029 9.647 1.00 0.00 N
|
| 1043 |
+
ATOM 1042 CA LEU A 130 -0.744 4.575 9.686 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 C LEU A 130 0.510 3.948 10.285 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CB LEU A 130 -0.985 4.019 8.279 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 O LEU A 130 1.613 4.140 9.769 1.00 0.00 O
|
| 1047 |
+
ATOM 1046 CG LEU A 130 -1.204 2.509 8.176 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 CD1 LEU A 130 -2.434 2.096 8.980 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CD2 LEU A 130 -1.346 2.087 6.718 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 N THR A 131 0.362 3.180 11.341 1.00 0.00 N
|
| 1051 |
+
ATOM 1050 CA THR A 131 1.472 2.517 12.020 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 C THR A 131 1.718 1.133 11.429 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 CB THR A 131 1.208 2.395 13.532 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 O THR A 131 2.858 0.778 11.118 1.00 0.00 O
|
| 1055 |
+
ATOM 1054 CG2 THR A 131 2.401 1.771 14.249 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 OG1 THR A 131 0.964 3.698 14.076 1.00 0.00 O
|
| 1057 |
+
ATOM 1056 N SER A 132 0.654 0.362 11.319 1.00 0.00 N
|
| 1058 |
+
ATOM 1057 CA SER A 132 0.778 -0.975 10.746 1.00 0.00 C
|
| 1059 |
+
ATOM 1058 C SER A 132 -0.546 -1.447 10.154 1.00 0.00 C
|
| 1060 |
+
ATOM 1059 CB SER A 132 1.258 -1.970 11.803 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 O SER A 132 -1.611 -0.956 10.533 1.00 0.00 O
|
| 1062 |
+
ATOM 1061 OG SER A 132 0.229 -2.242 12.739 1.00 0.00 O
|
| 1063 |
+
ATOM 1062 N ALA A 133 -0.460 -2.321 9.200 1.00 0.00 N
|
| 1064 |
+
ATOM 1063 CA ALA A 133 -1.559 -3.047 8.570 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 C ALA A 133 -1.165 -4.492 8.273 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 CB ALA A 133 -1.997 -2.344 7.288 1.00 0.00 C
|
| 1067 |
+
ATOM 1066 O ALA A 133 -0.210 -4.741 7.534 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 N SER A 134 -1.927 -5.444 8.941 1.00 0.00 N
|
| 1069 |
+
ATOM 1068 CA SER A 134 -1.541 -6.846 8.820 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 C SER A 134 -2.756 -7.764 8.910 1.00 0.00 C
|
| 1071 |
+
ATOM 1070 CB SER A 134 -0.528 -7.219 9.903 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 O SER A 134 -3.856 -7.315 9.237 1.00 0.00 O
|
| 1073 |
+
ATOM 1072 OG SER A 134 -1.109 -7.112 11.192 1.00 0.00 O
|
| 1074 |
+
ATOM 1073 N TYR A 135 -2.551 -9.018 8.530 1.00 0.00 N
|
| 1075 |
+
ATOM 1074 CA TYR A 135 -3.625 -9.985 8.726 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 C TYR A 135 -3.074 -11.323 9.203 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CB TYR A 135 -4.415 -10.180 7.428 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 O TYR A 135 -1.898 -11.628 8.993 1.00 0.00 O
|
| 1079 |
+
ATOM 1078 CG TYR A 135 -3.577 -10.672 6.274 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 CD1 TYR A 135 -2.993 -9.777 5.380 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 CD2 TYR A 135 -3.368 -12.033 6.074 1.00 0.00 C
|
| 1082 |
+
ATOM 1081 CE1 TYR A 135 -2.220 -10.227 4.314 1.00 0.00 C
|
| 1083 |
+
ATOM 1082 CE2 TYR A 135 -2.597 -12.493 5.012 1.00 0.00 C
|
| 1084 |
+
ATOM 1083 OH TYR A 135 -1.265 -12.035 3.085 1.00 0.00 O
|
| 1085 |
+
ATOM 1084 CZ TYR A 135 -2.028 -11.584 4.138 1.00 0.00 C
|
| 1086 |
+
ATOM 1085 N THR A 136 -3.901 -12.025 9.919 1.00 0.00 N
|
| 1087 |
+
ATOM 1086 CA THR A 136 -3.623 -13.366 10.421 1.00 0.00 C
|
| 1088 |
+
ATOM 1087 C THR A 136 -4.858 -14.255 10.300 1.00 0.00 C
|
| 1089 |
+
ATOM 1088 CB THR A 136 -3.158 -13.327 11.889 1.00 0.00 C
|
| 1090 |
+
ATOM 1089 O THR A 136 -5.979 -13.758 10.188 1.00 0.00 O
|
| 1091 |
+
ATOM 1090 CG2 THR A 136 -4.272 -12.838 12.807 1.00 0.00 C
|
| 1092 |
+
ATOM 1091 OG1 THR A 136 -2.763 -14.644 12.293 1.00 0.00 O
|
| 1093 |
+
ATOM 1092 N MET A 137 -4.642 -15.609 10.261 1.00 0.00 N
|
| 1094 |
+
ATOM 1093 CA MET A 137 -5.740 -16.568 10.332 1.00 0.00 C
|
| 1095 |
+
ATOM 1094 C MET A 137 -6.030 -16.957 11.779 1.00 0.00 C
|
| 1096 |
+
ATOM 1095 CB MET A 137 -5.417 -17.817 9.511 1.00 0.00 C
|
| 1097 |
+
ATOM 1096 O MET A 137 -5.110 -17.253 12.542 1.00 0.00 O
|
| 1098 |
+
ATOM 1097 CG MET A 137 -5.135 -17.530 8.044 1.00 0.00 C
|
| 1099 |
+
ATOM 1098 SD MET A 137 -6.556 -16.737 7.197 1.00 0.00 S
|
| 1100 |
+
ATOM 1099 CE MET A 137 -7.741 -18.112 7.204 1.00 0.00 C
|
| 1101 |
+
ATOM 1100 N ILE A 138 -7.386 -16.904 12.096 1.00 0.00 N
|
| 1102 |
+
ATOM 1101 CA ILE A 138 -7.681 -17.235 13.485 1.00 0.00 C
|
| 1103 |
+
ATOM 1102 C ILE A 138 -8.675 -18.393 13.540 1.00 0.00 C
|
| 1104 |
+
ATOM 1103 CB ILE A 138 -8.237 -16.014 14.251 1.00 0.00 C
|
| 1105 |
+
ATOM 1104 O ILE A 138 -9.408 -18.636 12.579 1.00 0.00 O
|
| 1106 |
+
ATOM 1105 CG1 ILE A 138 -9.549 -15.537 13.615 1.00 0.00 C
|
| 1107 |
+
ATOM 1106 CG2 ILE A 138 -7.204 -14.883 14.289 1.00 0.00 C
|
| 1108 |
+
ATOM 1107 CD1 ILE A 138 -10.314 -14.528 14.460 1.00 0.00 C
|
| 1109 |
+
ATOM 1108 OXT ILE A 138 -8.241 -18.616 14.650 1.00 0.00 O
|
| 1110 |
+
TER 1109 ILE A 138
|
| 1111 |
+
END
|
6qls/6qls_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qls/6qls_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6qls_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 1.415 2.684 -0.214 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 0.145 2.825 -1.011 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 0.318 2.373 -2.453 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 -0.896 1.026 0.032 1.00 0.00 C
|
| 6 |
+
HETATM 5 C5 UNL 1 -3.546 0.899 -1.148 1.00 0.00 C
|
| 7 |
+
HETATM 6 C6 UNL 1 -4.546 0.193 -2.022 1.00 0.00 C
|
| 8 |
+
HETATM 7 C7 UNL 1 -4.760 -1.186 -1.470 1.00 0.00 C
|
| 9 |
+
HETATM 8 C8 UNL 1 -4.793 -1.165 0.016 1.00 0.00 C
|
| 10 |
+
HETATM 9 C9 UNL 1 -4.837 0.181 0.636 1.00 0.00 C
|
| 11 |
+
HETATM 10 C10 UNL 1 -4.474 0.005 2.118 1.00 0.00 C
|
| 12 |
+
HETATM 11 C11 UNL 1 0.452 0.431 0.202 1.00 0.00 C
|
| 13 |
+
HETATM 12 C12 UNL 1 1.436 1.455 0.655 1.00 0.00 C
|
| 14 |
+
HETATM 13 C13 UNL 1 3.206 -0.319 0.812 1.00 0.00 C
|
| 15 |
+
HETATM 14 C14 UNL 1 4.576 -0.304 0.816 1.00 0.00 C
|
| 16 |
+
HETATM 15 C15 UNL 1 5.449 -1.453 0.916 1.00 0.00 C
|
| 17 |
+
HETATM 16 C16 UNL 1 6.822 -1.323 0.910 1.00 0.00 C
|
| 18 |
+
HETATM 17 C17 UNL 1 7.661 -2.416 1.005 1.00 0.00 C
|
| 19 |
+
HETATM 18 C18 UNL 1 7.135 -3.695 1.111 1.00 0.00 C
|
| 20 |
+
HETATM 19 C19 UNL 1 5.760 -3.812 1.116 1.00 0.00 C
|
| 21 |
+
HETATM 20 C20 UNL 1 4.930 -2.717 1.021 1.00 0.00 C
|
| 22 |
+
HETATM 21 N1 UNL 1 2.795 0.957 0.702 1.00 0.00 N
|
| 23 |
+
HETATM 22 N2 UNL 1 4.944 0.965 0.710 1.00 0.00 N
|
| 24 |
+
HETATM 23 N3 UNL 1 3.884 1.729 0.641 1.00 0.00 N
|
| 25 |
+
HETATM 24 O1 UNL 1 2.509 2.626 -1.090 1.00 0.00 O
|
| 26 |
+
HETATM 25 O2 UNL 1 1.471 2.964 -2.970 1.00 0.00 O
|
| 27 |
+
HETATM 26 O3 UNL 1 -0.955 2.304 -0.409 1.00 0.00 O
|
| 28 |
+
HETATM 27 O4 UNL 1 -5.752 0.882 -1.913 1.00 0.00 O
|
| 29 |
+
HETATM 28 O5 UNL 1 -3.709 -1.988 -1.956 1.00 0.00 O
|
| 30 |
+
HETATM 29 O6 UNL 1 -5.958 -1.857 0.421 1.00 0.00 O
|
| 31 |
+
HETATM 30 O7 UNL 1 -5.276 -0.918 2.741 1.00 0.00 O
|
| 32 |
+
HETATM 31 O8 UNL 1 -3.986 1.111 0.124 1.00 0.00 O
|
| 33 |
+
HETATM 32 O9 UNL 1 0.370 -0.541 1.229 1.00 0.00 O
|
| 34 |
+
HETATM 33 S1 UNL 1 -1.963 0.015 -1.069 1.00 0.00 S
|
| 35 |
+
HETATM 34 H1 UNL 1 1.595 3.584 0.428 1.00 0.00 H
|
| 36 |
+
HETATM 35 H2 UNL 1 -0.031 3.941 -1.095 1.00 0.00 H
|
| 37 |
+
HETATM 36 H3 UNL 1 -0.569 2.762 -3.008 1.00 0.00 H
|
| 38 |
+
HETATM 37 H4 UNL 1 0.412 1.298 -2.567 1.00 0.00 H
|
| 39 |
+
HETATM 38 H5 UNL 1 -1.420 0.988 1.034 1.00 0.00 H
|
| 40 |
+
HETATM 39 H6 UNL 1 -3.327 1.905 -1.610 1.00 0.00 H
|
| 41 |
+
HETATM 40 H7 UNL 1 -4.239 0.219 -3.074 1.00 0.00 H
|
| 42 |
+
HETATM 41 H8 UNL 1 -5.691 -1.599 -1.936 1.00 0.00 H
|
| 43 |
+
HETATM 42 H9 UNL 1 -3.948 -1.781 0.392 1.00 0.00 H
|
| 44 |
+
HETATM 43 H10 UNL 1 -5.893 0.576 0.653 1.00 0.00 H
|
| 45 |
+
HETATM 44 H11 UNL 1 -3.420 -0.385 2.154 1.00 0.00 H
|
| 46 |
+
HETATM 45 H12 UNL 1 -4.465 0.961 2.652 1.00 0.00 H
|
| 47 |
+
HETATM 46 H13 UNL 1 0.803 -0.147 -0.691 1.00 0.00 H
|
| 48 |
+
HETATM 47 H14 UNL 1 1.121 1.776 1.689 1.00 0.00 H
|
| 49 |
+
HETATM 48 H15 UNL 1 2.591 -1.178 0.882 1.00 0.00 H
|
| 50 |
+
HETATM 49 H16 UNL 1 7.252 -0.322 0.827 1.00 0.00 H
|
| 51 |
+
HETATM 50 H17 UNL 1 8.738 -2.267 0.997 1.00 0.00 H
|
| 52 |
+
HETATM 51 H18 UNL 1 7.769 -4.562 1.187 1.00 0.00 H
|
| 53 |
+
HETATM 52 H19 UNL 1 5.297 -4.777 1.196 1.00 0.00 H
|
| 54 |
+
HETATM 53 H20 UNL 1 3.843 -2.802 1.024 1.00 0.00 H
|
| 55 |
+
HETATM 54 H21 UNL 1 2.643 1.676 -1.393 1.00 0.00 H
|
| 56 |
+
HETATM 55 H22 UNL 1 1.512 3.932 -2.824 1.00 0.00 H
|
| 57 |
+
HETATM 56 H23 UNL 1 -5.613 1.832 -1.651 1.00 0.00 H
|
| 58 |
+
HETATM 57 H24 UNL 1 -3.671 -2.853 -1.472 1.00 0.00 H
|
| 59 |
+
HETATM 58 H25 UNL 1 -5.775 -2.537 1.090 1.00 0.00 H
|
| 60 |
+
HETATM 59 H26 UNL 1 -4.775 -1.499 3.386 1.00 0.00 H
|
| 61 |
+
HETATM 60 H27 UNL 1 -0.568 -0.673 1.522 1.00 0.00 H
|
| 62 |
+
CONECT 1 2 12 24 34
|
| 63 |
+
CONECT 2 3 26 35
|
| 64 |
+
CONECT 3 25 36 37
|
| 65 |
+
CONECT 4 11 26 33 38
|
| 66 |
+
CONECT 5 6 31 33 39
|
| 67 |
+
CONECT 6 7 27 40
|
| 68 |
+
CONECT 7 8 28 41
|
| 69 |
+
CONECT 8 9 29 42
|
| 70 |
+
CONECT 9 10 31 43
|
| 71 |
+
CONECT 10 30 44 45
|
| 72 |
+
CONECT 11 12 32 46
|
| 73 |
+
CONECT 12 21 47
|
| 74 |
+
CONECT 13 14 14 21 48
|
| 75 |
+
CONECT 14 15 22
|
| 76 |
+
CONECT 15 16 16 20
|
| 77 |
+
CONECT 16 17 49
|
| 78 |
+
CONECT 17 18 18 50
|
| 79 |
+
CONECT 18 19 51
|
| 80 |
+
CONECT 19 20 20 52
|
| 81 |
+
CONECT 20 53
|
| 82 |
+
CONECT 21 23
|
| 83 |
+
CONECT 22 23 23
|
| 84 |
+
CONECT 24 54
|
| 85 |
+
CONECT 25 55
|
| 86 |
+
CONECT 27 56
|
| 87 |
+
CONECT 28 57
|
| 88 |
+
CONECT 29 58
|
| 89 |
+
CONECT 30 59
|
| 90 |
+
CONECT 32 60
|
| 91 |
+
END
|
6qlt/6qlt_ligand.mol2
ADDED
|
@@ -0,0 +1,123 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:16:32 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6qlt_ligand
|
| 7 |
+
52 55 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C20 -12.5560 8.5730 0.4490 C.ar 1 J5W 0.0147
|
| 14 |
+
2 C21 -11.2800 8.7750 -0.0940 C.ar 1 J5W -0.0614
|
| 15 |
+
3 C22 -10.1500 9.1230 0.6250 C.ar 1 J5W -0.0699
|
| 16 |
+
4 C24 -11.4630 9.0220 2.5620 C.ar 1 J5W -0.0320
|
| 17 |
+
5 C28 -17.9610 9.0650 -1.2520 C.3 1 J5W 0.1285
|
| 18 |
+
6 C01 -24.6670 9.0540 -5.8240 C.3 1 J5W -0.0343
|
| 19 |
+
7 C02 -23.6350 9.3430 -4.8860 C.ar 1 J5W -0.0527
|
| 20 |
+
8 C03 -23.0990 8.3260 -4.1350 C.ar 1 J5W -0.0663
|
| 21 |
+
9 C04 -22.1350 8.5620 -3.1760 C.ar 1 J5W -0.0563
|
| 22 |
+
10 C05 -23.1770 10.6490 -4.5820 C.ar 1 J5W -0.0663
|
| 23 |
+
11 C06 -22.1930 10.9060 -3.6070 C.ar 1 J5W -0.0563
|
| 24 |
+
12 C07 -21.6760 9.8630 -2.8550 C.ar 1 J5W 0.0110
|
| 25 |
+
13 C09 -19.3980 8.7470 -1.6450 C.3 1 J5W 0.1452
|
| 26 |
+
14 C11 -19.3010 6.4260 -0.7180 C.3 1 J5W 0.1124
|
| 27 |
+
15 C12 -20.0630 5.5650 0.3240 C.3 1 J5W 0.0730
|
| 28 |
+
16 C14 -17.8110 6.5930 -0.3450 C.3 1 J5W 0.1195
|
| 29 |
+
17 C16 -17.1380 7.7120 -1.3600 C.3 1 J5W 0.1475
|
| 30 |
+
18 C18 -15.0970 8.3180 -0.0590 C.2 1 J5W 0.0867
|
| 31 |
+
19 C19 -13.7230 8.2080 -0.3240 C.2 1 J5W 0.0699
|
| 32 |
+
20 C23 -10.2390 9.2240 1.9900 C.ar 1 J5W -0.0678
|
| 33 |
+
21 C25 -12.5710 8.6820 1.7840 C.ar 1 J5W 0.1350
|
| 34 |
+
22 F30 -13.6820 8.4780 2.4580 F 1 J5W -0.1855
|
| 35 |
+
23 N17 -15.7810 7.8250 -1.1570 N.pl3 1 J5W -0.1597
|
| 36 |
+
24 N26 -13.6890 7.6470 -1.6030 N.2 1 J5W -0.2176
|
| 37 |
+
25 N27 -14.8390 7.4320 -2.0500 N.2 1 J5W -0.0908
|
| 38 |
+
26 O10 -19.9760 7.7440 -0.7630 O.3 1 J5W -0.3530
|
| 39 |
+
27 O13 -21.3840 5.2970 -0.2300 O.3 1 J5W -0.3924
|
| 40 |
+
28 O15 -17.7280 7.0550 0.8950 O.3 1 J5W -0.3857
|
| 41 |
+
29 O29 -17.4680 9.9030 -2.2520 O.3 1 J5W -0.3848
|
| 42 |
+
30 S08 -20.3750 10.1610 -1.6510 S.3 1 J5W -0.0726
|
| 43 |
+
31 H1 -11.1691 8.6483 -1.1648 H 1 J5W 0.0571
|
| 44 |
+
32 H2 -9.2107 9.3125 0.1182 H 1 J5W 0.0572
|
| 45 |
+
33 H3 -11.5754 9.1272 3.6350 H 1 J5W 0.0592
|
| 46 |
+
34 H4 -17.8912 9.5168 -0.2515 H 1 J5W 0.0664
|
| 47 |
+
35 H5 -24.8268 7.9666 -5.8698 H 1 J5W 0.0378
|
| 48 |
+
36 H6 -24.3735 9.4236 -6.8176 H 1 J5W 0.0378
|
| 49 |
+
37 H7 -25.5978 9.5484 -5.5090 H 1 J5W 0.0378
|
| 50 |
+
38 H8 -23.4421 7.3110 -4.2997 H 1 J5W 0.0540
|
| 51 |
+
39 H9 -21.7114 7.7164 -2.6463 H 1 J5W 0.0548
|
| 52 |
+
40 H10 -23.6021 11.4866 -5.1230 H 1 J5W 0.0540
|
| 53 |
+
41 H11 -21.8407 11.9183 -3.4452 H 1 J5W 0.0548
|
| 54 |
+
42 H12 -19.3851 8.3374 -2.6658 H 1 J5W 0.0764
|
| 55 |
+
43 H13 -19.3645 5.9447 -1.7051 H 1 J5W 0.0646
|
| 56 |
+
44 H14 -20.1554 6.1139 1.2727 H 1 J5W 0.0584
|
| 57 |
+
45 H15 -19.5273 4.6201 0.4977 H 1 J5W 0.0584
|
| 58 |
+
46 H16 -17.2854 5.6305 -0.4311 H 1 J5W 0.0655
|
| 59 |
+
47 H17 -17.2654 7.3452 -2.3892 H 1 J5W 0.0746
|
| 60 |
+
48 H18 -15.5451 8.7196 0.8486 H 1 J5W 0.1064
|
| 61 |
+
49 H19 -9.3689 9.4559 2.5935 H 1 J5W 0.0572
|
| 62 |
+
50 H20 -21.8353 6.1191 -0.3817 H 1 J5W 0.2095
|
| 63 |
+
51 H21 -16.8154 7.1932 1.1198 H 1 J5W 0.2100
|
| 64 |
+
52 H22 -17.9328 10.7311 -2.2273 H 1 J5W 0.2101
|
| 65 |
+
@<TRIPOS>BOND
|
| 66 |
+
1 1 2 ar
|
| 67 |
+
2 19 1 1
|
| 68 |
+
3 1 21 ar
|
| 69 |
+
4 2 3 ar
|
| 70 |
+
5 3 20 ar
|
| 71 |
+
6 4 20 ar
|
| 72 |
+
7 21 4 ar
|
| 73 |
+
8 5 13 1
|
| 74 |
+
9 17 5 1
|
| 75 |
+
10 5 29 1
|
| 76 |
+
11 7 6 1
|
| 77 |
+
12 8 7 ar
|
| 78 |
+
13 10 7 ar
|
| 79 |
+
14 9 8 ar
|
| 80 |
+
15 12 9 ar
|
| 81 |
+
16 11 10 ar
|
| 82 |
+
17 12 11 ar
|
| 83 |
+
18 30 12 1
|
| 84 |
+
19 13 26 1
|
| 85 |
+
20 13 30 1
|
| 86 |
+
21 14 15 1
|
| 87 |
+
22 16 14 1
|
| 88 |
+
23 14 26 1
|
| 89 |
+
24 15 27 1
|
| 90 |
+
25 17 16 1
|
| 91 |
+
26 16 28 1
|
| 92 |
+
27 23 17 1
|
| 93 |
+
28 18 19 2
|
| 94 |
+
29 18 23 1
|
| 95 |
+
30 19 24 1
|
| 96 |
+
31 21 22 1
|
| 97 |
+
32 23 25 1
|
| 98 |
+
33 24 25 2
|
| 99 |
+
34 2 31 1
|
| 100 |
+
35 3 32 1
|
| 101 |
+
36 4 33 1
|
| 102 |
+
37 5 34 1
|
| 103 |
+
38 6 35 1
|
| 104 |
+
39 6 36 1
|
| 105 |
+
40 6 37 1
|
| 106 |
+
41 8 38 1
|
| 107 |
+
42 9 39 1
|
| 108 |
+
43 10 40 1
|
| 109 |
+
44 11 41 1
|
| 110 |
+
45 13 42 1
|
| 111 |
+
46 14 43 1
|
| 112 |
+
47 15 44 1
|
| 113 |
+
48 15 45 1
|
| 114 |
+
49 16 46 1
|
| 115 |
+
50 17 47 1
|
| 116 |
+
51 18 48 1
|
| 117 |
+
52 20 49 1
|
| 118 |
+
53 27 50 1
|
| 119 |
+
54 28 51 1
|
| 120 |
+
55 29 52 1
|
| 121 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 122 |
+
1 J5W 1
|
| 123 |
+
|
6qlt/6qlt_ligand.sdf
ADDED
|
@@ -0,0 +1,113 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6qlt_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
52 55 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-12.5560 8.5730 0.4490 C 0 0 0 0 0
|
| 6 |
+
-11.2800 8.7750 -0.0940 C 0 0 0 0 0
|
| 7 |
+
-10.1500 9.1230 0.6250 C 0 0 0 0 0
|
| 8 |
+
-11.4630 9.0220 2.5620 C 0 0 0 0 0
|
| 9 |
+
-17.9610 9.0650 -1.2520 C 0 0 0 0 0
|
| 10 |
+
-24.6670 9.0540 -5.8240 C 0 0 0 0 0
|
| 11 |
+
-23.6350 9.3430 -4.8860 C 0 0 0 0 0
|
| 12 |
+
-23.0990 8.3260 -4.1350 C 0 0 0 0 0
|
| 13 |
+
-22.1350 8.5620 -3.1760 C 0 0 0 0 0
|
| 14 |
+
-23.1770 10.6490 -4.5820 C 0 0 0 0 0
|
| 15 |
+
-22.1930 10.9060 -3.6070 C 0 0 0 0 0
|
| 16 |
+
-21.6760 9.8630 -2.8550 C 0 0 0 0 0
|
| 17 |
+
-19.3980 8.7470 -1.6450 C 0 0 0 0 0
|
| 18 |
+
-19.3010 6.4260 -0.7180 C 0 0 0 0 0
|
| 19 |
+
-20.0630 5.5650 0.3240 C 0 0 0 0 0
|
| 20 |
+
-17.8110 6.5930 -0.3450 C 0 0 0 0 0
|
| 21 |
+
-17.1380 7.7120 -1.3600 C 0 0 0 0 0
|
| 22 |
+
-15.0970 8.3180 -0.0590 C 0 0 0 0 0
|
| 23 |
+
-13.7230 8.2080 -0.3240 C 0 0 0 0 0
|
| 24 |
+
-10.2390 9.2240 1.9900 C 0 0 0 0 0
|
| 25 |
+
-12.5710 8.6820 1.7840 C 0 0 0 0 0
|
| 26 |
+
-13.6820 8.4780 2.4580 F 0 0 0 0 0
|
| 27 |
+
-15.7810 7.8250 -1.1570 N 0 0 0 0 0
|
| 28 |
+
-13.6890 7.6470 -1.6030 N 0 0 0 0 0
|
| 29 |
+
-14.8390 7.4320 -2.0500 N 0 0 0 0 0
|
| 30 |
+
-19.9760 7.7440 -0.7630 O 0 0 0 0 0
|
| 31 |
+
-21.3840 5.2970 -0.2300 O 0 0 0 0 0
|
| 32 |
+
-17.7280 7.0550 0.8950 O 0 0 0 0 0
|
| 33 |
+
-17.4680 9.9030 -2.2520 O 0 0 0 0 0
|
| 34 |
+
-20.3750 10.1610 -1.6510 S 0 0 0 0 0
|
| 35 |
+
-11.1685 8.6476 -1.1708 H 0 0 0 0 0
|
| 36 |
+
-9.2055 9.3136 0.1154 H 0 0 0 0 0
|
| 37 |
+
-11.5760 9.1278 3.6410 H 0 0 0 0 0
|
| 38 |
+
-17.8929 9.5042 -0.2567 H 0 0 0 0 0
|
| 39 |
+
-24.2970 8.3415 -6.5613 H 0 0 0 0 0
|
| 40 |
+
-25.5223 8.6264 -5.3009 H 0 0 0 0 0
|
| 41 |
+
-24.9687 9.9737 -6.3252 H 0 0 0 0 0
|
| 42 |
+
-23.4440 7.3054 -4.3007 H 0 0 0 0 0
|
| 43 |
+
-21.7091 7.7117 -2.6434 H 0 0 0 0 0
|
| 44 |
+
-23.6045 11.4913 -5.1260 H 0 0 0 0 0
|
| 45 |
+
-21.8388 11.9239 -3.4443 H 0 0 0 0 0
|
| 46 |
+
-19.3718 8.3443 -2.6575 H 0 0 0 0 0
|
| 47 |
+
-19.3205 5.9372 -1.6921 H 0 0 0 0 0
|
| 48 |
+
-20.1429 6.0913 1.2751 H 0 0 0 0 0
|
| 49 |
+
-19.5303 4.6343 0.5192 H 0 0 0 0 0
|
| 50 |
+
-17.2948 5.6366 -0.4286 H 0 0 0 0 0
|
| 51 |
+
-17.2135 7.3891 -2.3983 H 0 0 0 0 0
|
| 52 |
+
-15.5455 8.7200 0.8495 H 0 0 0 0 0
|
| 53 |
+
-9.3641 9.4572 2.5968 H 0 0 0 0 0
|
| 54 |
+
-21.8875 4.7639 0.3896 H 0 0 0 0 0
|
| 55 |
+
-16.8045 7.1616 1.1344 H 0 0 0 0 0
|
| 56 |
+
-16.5583 10.1362 -2.0528 H 0 0 0 0 0
|
| 57 |
+
1 2 4 0 0 0
|
| 58 |
+
19 1 1 0 0 0
|
| 59 |
+
1 21 4 0 0 0
|
| 60 |
+
2 3 4 0 0 0
|
| 61 |
+
3 20 4 0 0 0
|
| 62 |
+
4 20 4 0 0 0
|
| 63 |
+
21 4 4 0 0 0
|
| 64 |
+
5 13 1 0 0 0
|
| 65 |
+
17 5 1 0 0 0
|
| 66 |
+
5 29 1 0 0 0
|
| 67 |
+
7 6 1 0 0 0
|
| 68 |
+
8 7 4 0 0 0
|
| 69 |
+
10 7 4 0 0 0
|
| 70 |
+
9 8 4 0 0 0
|
| 71 |
+
12 9 4 0 0 0
|
| 72 |
+
11 10 4 0 0 0
|
| 73 |
+
12 11 4 0 0 0
|
| 74 |
+
30 12 1 0 0 0
|
| 75 |
+
13 26 1 0 0 0
|
| 76 |
+
13 30 1 0 0 0
|
| 77 |
+
14 15 1 0 0 0
|
| 78 |
+
16 14 1 0 0 0
|
| 79 |
+
14 26 1 0 0 0
|
| 80 |
+
15 27 1 0 0 0
|
| 81 |
+
17 16 1 0 0 0
|
| 82 |
+
16 28 1 0 0 0
|
| 83 |
+
23 17 1 0 0 0
|
| 84 |
+
18 19 4 0 0 0
|
| 85 |
+
18 23 4 0 0 0
|
| 86 |
+
19 24 4 0 0 0
|
| 87 |
+
21 22 1 0 0 0
|
| 88 |
+
23 25 4 0 0 0
|
| 89 |
+
24 25 4 0 0 0
|
| 90 |
+
2 31 1 0 0 0
|
| 91 |
+
3 32 1 0 0 0
|
| 92 |
+
4 33 1 0 0 0
|
| 93 |
+
5 34 1 0 0 0
|
| 94 |
+
6 35 1 0 0 0
|
| 95 |
+
6 36 1 0 0 0
|
| 96 |
+
6 37 1 0 0 0
|
| 97 |
+
8 38 1 0 0 0
|
| 98 |
+
9 39 1 0 0 0
|
| 99 |
+
10 40 1 0 0 0
|
| 100 |
+
11 41 1 0 0 0
|
| 101 |
+
13 42 1 0 0 0
|
| 102 |
+
14 43 1 0 0 0
|
| 103 |
+
15 44 1 0 0 0
|
| 104 |
+
15 45 1 0 0 0
|
| 105 |
+
16 46 1 0 0 0
|
| 106 |
+
17 47 1 0 0 0
|
| 107 |
+
18 48 1 0 0 0
|
| 108 |
+
20 49 1 0 0 0
|
| 109 |
+
27 50 1 0 0 0
|
| 110 |
+
28 51 1 0 0 0
|
| 111 |
+
29 52 1 0 0 0
|
| 112 |
+
M END
|
| 113 |
+
$$$$
|
6qlt/6qlt_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-08-19
|
| 2 |
+
ATOM 1 N PRO A 1 6.607 5.377 10.654 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA PRO A 1 5.209 5.474 10.227 1.00 0.00 C
|
| 4 |
+
ATOM 3 C PRO A 1 5.011 5.095 8.762 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB PRO A 1 4.870 6.948 10.461 1.00 0.00 C
|
| 6 |
+
ATOM 5 O PRO A 1 5.891 5.340 7.933 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG PRO A 1 6.186 7.604 10.726 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD PRO A 1 7.214 6.536 10.960 1.00 0.00 C
|
| 9 |
+
ATOM 8 N LEU A 2 3.943 4.398 8.402 1.00 0.00 N
|
| 10 |
+
ATOM 9 CA LEU A 2 3.599 4.091 7.018 1.00 0.00 C
|
| 11 |
+
ATOM 10 C LEU A 2 2.993 5.307 6.326 1.00 0.00 C
|
| 12 |
+
ATOM 11 CB LEU A 2 2.623 2.914 6.956 1.00 0.00 C
|
| 13 |
+
ATOM 12 O LEU A 2 2.262 6.081 6.948 1.00 0.00 O
|
| 14 |
+
ATOM 13 CG LEU A 2 3.113 1.594 7.554 1.00 0.00 C
|
| 15 |
+
ATOM 14 CD1 LEU A 2 1.995 0.557 7.538 1.00 0.00 C
|
| 16 |
+
ATOM 15 CD2 LEU A 2 4.333 1.084 6.795 1.00 0.00 C
|
| 17 |
+
ATOM 16 N ILE A 3 3.262 5.443 5.095 1.00 0.00 N
|
| 18 |
+
ATOM 17 CA ILE A 3 2.784 6.604 4.353 1.00 0.00 C
|
| 19 |
+
ATOM 18 C ILE A 3 1.360 6.352 3.861 1.00 0.00 C
|
| 20 |
+
ATOM 19 CB ILE A 3 3.711 6.935 3.163 1.00 0.00 C
|
| 21 |
+
ATOM 20 O ILE A 3 1.086 5.328 3.233 1.00 0.00 O
|
| 22 |
+
ATOM 21 CG1 ILE A 3 5.126 7.249 3.659 1.00 0.00 C
|
| 23 |
+
ATOM 22 CG2 ILE A 3 3.146 8.100 2.344 1.00 0.00 C
|
| 24 |
+
ATOM 23 CD1 ILE A 3 6.157 7.386 2.546 1.00 0.00 C
|
| 25 |
+
ATOM 24 N VAL A 4 0.473 7.296 4.032 1.00 0.00 N
|
| 26 |
+
ATOM 25 CA VAL A 4 -0.922 7.241 3.608 1.00 0.00 C
|
| 27 |
+
ATOM 26 C VAL A 4 -1.134 8.153 2.403 1.00 0.00 C
|
| 28 |
+
ATOM 27 CB VAL A 4 -1.879 7.640 4.754 1.00 0.00 C
|
| 29 |
+
ATOM 28 O VAL A 4 -0.656 9.290 2.386 1.00 0.00 O
|
| 30 |
+
ATOM 29 CG1 VAL A 4 -3.325 7.677 4.262 1.00 0.00 C
|
| 31 |
+
ATOM 30 CG2 VAL A 4 -1.736 6.676 5.929 1.00 0.00 C
|
| 32 |
+
ATOM 31 N PRO A 5 -1.755 7.694 1.325 1.00 0.00 N
|
| 33 |
+
ATOM 32 CA PRO A 5 -2.482 6.429 1.204 1.00 0.00 C
|
| 34 |
+
ATOM 33 C PRO A 5 -1.555 5.217 1.169 1.00 0.00 C
|
| 35 |
+
ATOM 34 CB PRO A 5 -3.233 6.580 -0.122 1.00 0.00 C
|
| 36 |
+
ATOM 35 O PRO A 5 -0.437 5.304 0.654 1.00 0.00 O
|
| 37 |
+
ATOM 36 CG PRO A 5 -2.399 7.521 -0.929 1.00 0.00 C
|
| 38 |
+
ATOM 37 CD PRO A 5 -1.722 8.481 0.008 1.00 0.00 C
|
| 39 |
+
ATOM 38 N TYR A 6 -2.024 4.151 1.810 1.00 0.00 N
|
| 40 |
+
ATOM 39 CA TYR A 6 -1.280 2.903 1.938 1.00 0.00 C
|
| 41 |
+
ATOM 40 C TYR A 6 -2.052 1.742 1.324 1.00 0.00 C
|
| 42 |
+
ATOM 41 CB TYR A 6 -0.975 2.607 3.410 1.00 0.00 C
|
| 43 |
+
ATOM 42 O TYR A 6 -3.277 1.668 1.450 1.00 0.00 O
|
| 44 |
+
ATOM 43 CG TYR A 6 -0.174 1.345 3.621 1.00 0.00 C
|
| 45 |
+
ATOM 44 CD1 TYR A 6 -0.796 0.162 4.019 1.00 0.00 C
|
| 46 |
+
ATOM 45 CD2 TYR A 6 1.202 1.332 3.428 1.00 0.00 C
|
| 47 |
+
ATOM 46 CE1 TYR A 6 -0.062 -1.003 4.217 1.00 0.00 C
|
| 48 |
+
ATOM 47 CE2 TYR A 6 1.946 0.173 3.623 1.00 0.00 C
|
| 49 |
+
ATOM 48 OH TYR A 6 2.036 -2.138 4.212 1.00 0.00 O
|
| 50 |
+
ATOM 49 CZ TYR A 6 1.305 -0.988 4.017 1.00 0.00 C
|
| 51 |
+
ATOM 50 N ASN A 7 -1.335 0.796 0.674 1.00 0.00 N
|
| 52 |
+
ATOM 51 CA ASN A 7 -1.906 -0.426 0.116 1.00 0.00 C
|
| 53 |
+
ATOM 52 C ASN A 7 -1.308 -1.671 0.763 1.00 0.00 C
|
| 54 |
+
ATOM 53 CB ASN A 7 -1.705 -0.467 -1.400 1.00 0.00 C
|
| 55 |
+
ATOM 54 O ASN A 7 -0.111 -1.933 0.628 1.00 0.00 O
|
| 56 |
+
ATOM 55 CG ASN A 7 -2.551 0.558 -2.130 1.00 0.00 C
|
| 57 |
+
ATOM 56 ND2 ASN A 7 -1.899 1.439 -2.879 1.00 0.00 N
|
| 58 |
+
ATOM 57 OD1 ASN A 7 -3.779 0.558 -2.021 1.00 0.00 O
|
| 59 |
+
ATOM 58 N LEU A 8 -2.146 -2.398 1.422 1.00 0.00 N
|
| 60 |
+
ATOM 59 CA LEU A 8 -1.782 -3.723 1.911 1.00 0.00 C
|
| 61 |
+
ATOM 60 C LEU A 8 -2.144 -4.797 0.890 1.00 0.00 C
|
| 62 |
+
ATOM 61 CB LEU A 8 -2.478 -4.013 3.243 1.00 0.00 C
|
| 63 |
+
ATOM 62 O LEU A 8 -3.325 -5.080 0.673 1.00 0.00 O
|
| 64 |
+
ATOM 63 CG LEU A 8 -2.172 -5.366 3.888 1.00 0.00 C
|
| 65 |
+
ATOM 64 CD1 LEU A 8 -0.689 -5.466 4.231 1.00 0.00 C
|
| 66 |
+
ATOM 65 CD2 LEU A 8 -3.029 -5.571 5.133 1.00 0.00 C
|
| 67 |
+
ATOM 66 N PRO A 9 -1.134 -5.442 0.282 1.00 0.00 N
|
| 68 |
+
ATOM 67 CA PRO A 9 -1.436 -6.559 -0.615 1.00 0.00 C
|
| 69 |
+
ATOM 68 C PRO A 9 -1.978 -7.780 0.125 1.00 0.00 C
|
| 70 |
+
ATOM 69 CB PRO A 9 -0.083 -6.869 -1.262 1.00 0.00 C
|
| 71 |
+
ATOM 70 O PRO A 9 -1.526 -8.088 1.231 1.00 0.00 O
|
| 72 |
+
ATOM 71 CG PRO A 9 0.931 -6.438 -0.251 1.00 0.00 C
|
| 73 |
+
ATOM 72 CD PRO A 9 0.354 -5.305 0.550 1.00 0.00 C
|
| 74 |
+
ATOM 73 N LEU A 10 -2.927 -8.417 -0.438 1.00 0.00 N
|
| 75 |
+
ATOM 74 CA LEU A 10 -3.519 -9.660 0.044 1.00 0.00 C
|
| 76 |
+
ATOM 75 C LEU A 10 -3.368 -10.771 -0.992 1.00 0.00 C
|
| 77 |
+
ATOM 76 CB LEU A 10 -4.999 -9.456 0.378 1.00 0.00 C
|
| 78 |
+
ATOM 77 O LEU A 10 -4.347 -11.167 -1.630 1.00 0.00 O
|
| 79 |
+
ATOM 78 CG LEU A 10 -5.319 -8.356 1.392 1.00 0.00 C
|
| 80 |
+
ATOM 79 CD1 LEU A 10 -6.824 -8.124 1.464 1.00 0.00 C
|
| 81 |
+
ATOM 80 CD2 LEU A 10 -4.762 -8.718 2.765 1.00 0.00 C
|
| 82 |
+
ATOM 81 N PRO A 11 -2.179 -11.314 -0.988 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA PRO A 11 -1.938 -12.343 -2.003 1.00 0.00 C
|
| 84 |
+
ATOM 83 C PRO A 11 -2.873 -13.542 -1.863 1.00 0.00 C
|
| 85 |
+
ATOM 84 CB PRO A 11 -0.484 -12.752 -1.750 1.00 0.00 C
|
| 86 |
+
ATOM 85 O PRO A 11 -3.052 -14.064 -0.759 1.00 0.00 O
|
| 87 |
+
ATOM 86 CG PRO A 11 -0.185 -12.267 -0.368 1.00 0.00 C
|
| 88 |
+
ATOM 87 CD PRO A 11 -1.207 -11.232 0.005 1.00 0.00 C
|
| 89 |
+
ATOM 88 N GLY A 12 -3.591 -13.913 -2.800 1.00 0.00 N
|
| 90 |
+
ATOM 89 CA GLY A 12 -4.545 -15.010 -2.795 1.00 0.00 C
|
| 91 |
+
ATOM 90 C GLY A 12 -5.942 -14.586 -2.382 1.00 0.00 C
|
| 92 |
+
ATOM 91 O GLY A 12 -6.835 -15.424 -2.245 1.00 0.00 O
|
| 93 |
+
ATOM 92 N GLY A 13 -6.036 -13.360 -2.111 1.00 0.00 N
|
| 94 |
+
ATOM 93 CA GLY A 13 -7.309 -12.793 -1.696 1.00 0.00 C
|
| 95 |
+
ATOM 94 C GLY A 13 -7.588 -12.968 -0.217 1.00 0.00 C
|
| 96 |
+
ATOM 95 O GLY A 13 -6.708 -13.382 0.542 1.00 0.00 O
|
| 97 |
+
ATOM 96 N VAL A 14 -8.832 -12.531 0.203 1.00 0.00 N
|
| 98 |
+
ATOM 97 CA VAL A 14 -9.231 -12.766 1.586 1.00 0.00 C
|
| 99 |
+
ATOM 98 C VAL A 14 -9.911 -14.128 1.705 1.00 0.00 C
|
| 100 |
+
ATOM 99 CB VAL A 14 -10.173 -11.655 2.101 1.00 0.00 C
|
| 101 |
+
ATOM 100 O VAL A 14 -10.586 -14.575 0.775 1.00 0.00 O
|
| 102 |
+
ATOM 101 CG1 VAL A 14 -9.472 -10.298 2.073 1.00 0.00 C
|
| 103 |
+
ATOM 102 CG2 VAL A 14 -11.455 -11.616 1.272 1.00 0.00 C
|
| 104 |
+
ATOM 103 N VAL A 15 -9.752 -14.756 2.878 1.00 0.00 N
|
| 105 |
+
ATOM 104 CA VAL A 15 -10.361 -16.052 3.166 1.00 0.00 C
|
| 106 |
+
ATOM 105 C VAL A 15 -10.986 -16.031 4.559 1.00 0.00 C
|
| 107 |
+
ATOM 106 CB VAL A 15 -9.332 -17.199 3.059 1.00 0.00 C
|
| 108 |
+
ATOM 107 O VAL A 15 -10.561 -15.264 5.426 1.00 0.00 O
|
| 109 |
+
ATOM 108 CG1 VAL A 15 -8.836 -17.348 1.622 1.00 0.00 C
|
| 110 |
+
ATOM 109 CG2 VAL A 15 -8.161 -16.953 4.009 1.00 0.00 C
|
| 111 |
+
ATOM 110 N PRO A 16 -12.059 -16.854 4.764 1.00 0.00 N
|
| 112 |
+
ATOM 111 CA PRO A 16 -12.620 -16.916 6.115 1.00 0.00 C
|
| 113 |
+
ATOM 112 C PRO A 16 -11.553 -17.125 7.188 1.00 0.00 C
|
| 114 |
+
ATOM 113 CB PRO A 16 -13.569 -18.116 6.048 1.00 0.00 C
|
| 115 |
+
ATOM 114 O PRO A 16 -10.609 -17.893 6.984 1.00 0.00 O
|
| 116 |
+
ATOM 115 CG PRO A 16 -14.037 -18.153 4.629 1.00 0.00 C
|
| 117 |
+
ATOM 116 CD PRO A 16 -12.883 -17.798 3.736 1.00 0.00 C
|
| 118 |
+
ATOM 117 N ARG A 17 -11.671 -16.475 8.278 1.00 0.00 N
|
| 119 |
+
ATOM 118 CA ARG A 17 -10.828 -16.511 9.469 1.00 0.00 C
|
| 120 |
+
ATOM 119 C ARG A 17 -9.556 -15.695 9.265 1.00 0.00 C
|
| 121 |
+
ATOM 120 CB ARG A 17 -10.472 -17.954 9.833 1.00 0.00 C
|
| 122 |
+
ATOM 121 O ARG A 17 -8.666 -15.698 10.119 1.00 0.00 O
|
| 123 |
+
ATOM 122 CG ARG A 17 -11.674 -18.815 10.186 1.00 0.00 C
|
| 124 |
+
ATOM 123 CD ARG A 17 -11.256 -20.148 10.792 1.00 0.00 C
|
| 125 |
+
ATOM 124 NE ARG A 17 -10.440 -19.962 11.988 1.00 0.00 N
|
| 126 |
+
ATOM 125 NH1 ARG A 17 -11.837 -21.165 13.380 1.00 0.00 N
|
| 127 |
+
ATOM 126 NH2 ARG A 17 -9.920 -20.221 14.211 1.00 0.00 N
|
| 128 |
+
ATOM 127 CZ ARG A 17 -10.735 -20.450 13.191 1.00 0.00 C
|
| 129 |
+
ATOM 128 N MET A 18 -9.444 -15.034 8.203 1.00 0.00 N
|
| 130 |
+
ATOM 129 CA MET A 18 -8.412 -14.009 8.068 1.00 0.00 C
|
| 131 |
+
ATOM 130 C MET A 18 -8.754 -12.779 8.903 1.00 0.00 C
|
| 132 |
+
ATOM 131 CB MET A 18 -8.236 -13.613 6.601 1.00 0.00 C
|
| 133 |
+
ATOM 132 O MET A 18 -9.856 -12.238 8.796 1.00 0.00 O
|
| 134 |
+
ATOM 133 CG MET A 18 -7.111 -12.620 6.364 1.00 0.00 C
|
| 135 |
+
ATOM 134 SD MET A 18 -6.954 -12.141 4.600 1.00 0.00 S
|
| 136 |
+
ATOM 135 CE MET A 18 -6.226 -13.657 3.920 1.00 0.00 C
|
| 137 |
+
ATOM 136 N LEU A 19 -7.793 -12.378 9.755 1.00 0.00 N
|
| 138 |
+
ATOM 137 CA LEU A 19 -7.909 -11.186 10.587 1.00 0.00 C
|
| 139 |
+
ATOM 138 C LEU A 19 -6.959 -10.093 10.109 1.00 0.00 C
|
| 140 |
+
ATOM 139 CB LEU A 19 -7.620 -11.524 12.052 1.00 0.00 C
|
| 141 |
+
ATOM 140 O LEU A 19 -5.742 -10.289 10.086 1.00 0.00 O
|
| 142 |
+
ATOM 141 CG LEU A 19 -7.732 -10.370 13.050 1.00 0.00 C
|
| 143 |
+
ATOM 142 CD1 LEU A 19 -9.177 -9.893 13.148 1.00 0.00 C
|
| 144 |
+
ATOM 143 CD2 LEU A 19 -7.209 -10.794 14.418 1.00 0.00 C
|
| 145 |
+
ATOM 144 N ILE A 20 -7.468 -8.962 9.732 1.00 0.00 N
|
| 146 |
+
ATOM 145 CA ILE A 20 -6.688 -7.786 9.364 1.00 0.00 C
|
| 147 |
+
ATOM 146 C ILE A 20 -6.640 -6.810 10.538 1.00 0.00 C
|
| 148 |
+
ATOM 147 CB ILE A 20 -7.270 -7.092 8.112 1.00 0.00 C
|
| 149 |
+
ATOM 148 O ILE A 20 -7.673 -6.499 11.136 1.00 0.00 O
|
| 150 |
+
ATOM 149 CG1 ILE A 20 -7.294 -8.062 6.926 1.00 0.00 C
|
| 151 |
+
ATOM 150 CG2 ILE A 20 -6.468 -5.832 7.773 1.00 0.00 C
|
| 152 |
+
ATOM 151 CD1 ILE A 20 -8.638 -8.743 6.710 1.00 0.00 C
|
| 153 |
+
ATOM 152 N THR A 21 -5.458 -6.352 10.884 1.00 0.00 N
|
| 154 |
+
ATOM 153 CA THR A 21 -5.251 -5.418 11.983 1.00 0.00 C
|
| 155 |
+
ATOM 154 C THR A 21 -4.596 -4.132 11.485 1.00 0.00 C
|
| 156 |
+
ATOM 155 CB THR A 21 -4.384 -6.042 13.093 1.00 0.00 C
|
| 157 |
+
ATOM 156 O THR A 21 -3.570 -4.177 10.803 1.00 0.00 O
|
| 158 |
+
ATOM 157 CG2 THR A 21 -4.274 -5.109 14.295 1.00 0.00 C
|
| 159 |
+
ATOM 158 OG1 THR A 21 -4.975 -7.277 13.514 1.00 0.00 O
|
| 160 |
+
ATOM 159 N ILE A 22 -5.219 -3.008 11.795 1.00 0.00 N
|
| 161 |
+
ATOM 160 CA ILE A 22 -4.727 -1.678 11.452 1.00 0.00 C
|
| 162 |
+
ATOM 161 C ILE A 22 -4.518 -0.862 12.726 1.00 0.00 C
|
| 163 |
+
ATOM 162 CB ILE A 22 -5.695 -0.944 10.498 1.00 0.00 C
|
| 164 |
+
ATOM 163 O ILE A 22 -5.445 -0.696 13.523 1.00 0.00 O
|
| 165 |
+
ATOM 164 CG1 ILE A 22 -5.908 -1.763 9.220 1.00 0.00 C
|
| 166 |
+
ATOM 165 CG2 ILE A 22 -5.173 0.457 10.172 1.00 0.00 C
|
| 167 |
+
ATOM 166 CD1 ILE A 22 -7.289 -1.597 8.601 1.00 0.00 C
|
| 168 |
+
ATOM 167 N LEU A 23 -3.341 -0.387 12.944 1.00 0.00 N
|
| 169 |
+
ATOM 168 CA LEU A 23 -2.975 0.485 14.055 1.00 0.00 C
|
| 170 |
+
ATOM 169 C LEU A 23 -2.592 1.872 13.553 1.00 0.00 C
|
| 171 |
+
ATOM 170 CB LEU A 23 -1.817 -0.121 14.851 1.00 0.00 C
|
| 172 |
+
ATOM 171 O LEU A 23 -1.861 2.002 12.568 1.00 0.00 O
|
| 173 |
+
ATOM 172 CG LEU A 23 -2.049 -1.517 15.432 1.00 0.00 C
|
| 174 |
+
ATOM 173 CD1 LEU A 23 -0.808 -1.994 16.178 1.00 0.00 C
|
| 175 |
+
ATOM 174 CD2 LEU A 23 -3.266 -1.517 16.352 1.00 0.00 C
|
| 176 |
+
ATOM 175 N GLY A 24 -3.077 2.853 14.224 1.00 0.00 N
|
| 177 |
+
ATOM 176 CA GLY A 24 -2.740 4.223 13.875 1.00 0.00 C
|
| 178 |
+
ATOM 177 C GLY A 24 -3.241 5.237 14.885 1.00 0.00 C
|
| 179 |
+
ATOM 178 O GLY A 24 -3.710 4.867 15.964 1.00 0.00 O
|
| 180 |
+
ATOM 179 N THR A 25 -3.093 6.537 14.521 1.00 0.00 N
|
| 181 |
+
ATOM 180 CA THR A 25 -3.625 7.675 15.262 1.00 0.00 C
|
| 182 |
+
ATOM 181 C THR A 25 -4.475 8.561 14.356 1.00 0.00 C
|
| 183 |
+
ATOM 182 CB THR A 25 -2.494 8.512 15.887 1.00 0.00 C
|
| 184 |
+
ATOM 183 O THR A 25 -4.091 8.846 13.220 1.00 0.00 O
|
| 185 |
+
ATOM 184 CG2 THR A 25 -3.054 9.644 16.742 1.00 0.00 C
|
| 186 |
+
ATOM 185 OG1 THR A 25 -1.679 7.667 16.708 1.00 0.00 O
|
| 187 |
+
ATOM 186 N VAL A 26 -5.640 8.904 14.892 1.00 0.00 N
|
| 188 |
+
ATOM 187 CA VAL A 26 -6.458 9.871 14.168 1.00 0.00 C
|
| 189 |
+
ATOM 188 C VAL A 26 -5.791 11.245 14.208 1.00 0.00 C
|
| 190 |
+
ATOM 189 CB VAL A 26 -7.887 9.955 14.749 1.00 0.00 C
|
| 191 |
+
ATOM 190 O VAL A 26 -5.437 11.738 15.281 1.00 0.00 O
|
| 192 |
+
ATOM 191 CG1 VAL A 26 -8.728 10.966 13.973 1.00 0.00 C
|
| 193 |
+
ATOM 192 CG2 VAL A 26 -8.551 8.579 14.734 1.00 0.00 C
|
| 194 |
+
ATOM 193 N LYS A 27 -5.553 11.881 13.005 1.00 0.00 N
|
| 195 |
+
ATOM 194 CA LYS A 27 -4.942 13.206 12.990 1.00 0.00 C
|
| 196 |
+
ATOM 195 C LYS A 27 -5.839 14.233 13.674 1.00 0.00 C
|
| 197 |
+
ATOM 196 CB LYS A 27 -4.644 13.644 11.555 1.00 0.00 C
|
| 198 |
+
ATOM 197 O LYS A 27 -7.066 14.105 13.656 1.00 0.00 O
|
| 199 |
+
ATOM 198 CG LYS A 27 -3.498 12.887 10.901 1.00 0.00 C
|
| 200 |
+
ATOM 199 CD LYS A 27 -3.259 13.357 9.473 1.00 0.00 C
|
| 201 |
+
ATOM 200 CE LYS A 27 -2.106 12.606 8.821 1.00 0.00 C
|
| 202 |
+
ATOM 201 NZ LYS A 27 -1.940 12.984 7.386 1.00 0.00 N
|
| 203 |
+
ATOM 202 N PRO A 28 -5.148 15.286 14.215 1.00 0.00 N
|
| 204 |
+
ATOM 203 CA PRO A 28 -5.973 16.398 14.695 1.00 0.00 C
|
| 205 |
+
ATOM 204 C PRO A 28 -6.860 16.989 13.602 1.00 0.00 C
|
| 206 |
+
ATOM 205 CB PRO A 28 -4.941 17.421 15.175 1.00 0.00 C
|
| 207 |
+
ATOM 206 O PRO A 28 -6.435 17.100 12.449 1.00 0.00 O
|
| 208 |
+
ATOM 207 CG PRO A 28 -3.696 16.627 15.408 1.00 0.00 C
|
| 209 |
+
ATOM 208 CD PRO A 28 -3.652 15.505 14.411 1.00 0.00 C
|
| 210 |
+
ATOM 209 N ASN A 29 -8.070 17.282 13.730 1.00 0.00 N
|
| 211 |
+
ATOM 210 CA ASN A 29 -9.050 17.873 12.827 1.00 0.00 C
|
| 212 |
+
ATOM 211 C ASN A 29 -9.406 16.924 11.685 1.00 0.00 C
|
| 213 |
+
ATOM 212 CB ASN A 29 -8.536 19.202 12.270 1.00 0.00 C
|
| 214 |
+
ATOM 213 O ASN A 29 -9.587 17.356 10.546 1.00 0.00 O
|
| 215 |
+
ATOM 214 CG ASN A 29 -8.225 20.209 13.360 1.00 0.00 C
|
| 216 |
+
ATOM 215 ND2 ASN A 29 -7.171 20.992 13.162 1.00 0.00 N
|
| 217 |
+
ATOM 216 OD1 ASN A 29 -8.929 20.284 14.372 1.00 0.00 O
|
| 218 |
+
ATOM 217 N ALA A 30 -9.237 15.655 11.910 1.00 0.00 N
|
| 219 |
+
ATOM 218 CA ALA A 30 -9.589 14.641 10.919 1.00 0.00 C
|
| 220 |
+
ATOM 219 C ALA A 30 -10.993 14.875 10.372 1.00 0.00 C
|
| 221 |
+
ATOM 220 CB ALA A 30 -9.482 13.244 11.526 1.00 0.00 C
|
| 222 |
+
ATOM 221 O ALA A 30 -11.903 15.246 11.116 1.00 0.00 O
|
| 223 |
+
ATOM 222 N ASN A 31 -11.157 14.614 9.096 1.00 0.00 N
|
| 224 |
+
ATOM 223 CA ASN A 31 -12.473 14.655 8.468 1.00 0.00 C
|
| 225 |
+
ATOM 224 C ASN A 31 -12.965 13.256 8.106 1.00 0.00 C
|
| 226 |
+
ATOM 225 CB ASN A 31 -12.449 15.547 7.225 1.00 0.00 C
|
| 227 |
+
ATOM 226 O ASN A 31 -14.150 12.954 8.253 1.00 0.00 O
|
| 228 |
+
ATOM 227 CG ASN A 31 -13.835 15.967 6.779 1.00 0.00 C
|
| 229 |
+
ATOM 228 ND2 ASN A 31 -13.947 16.418 5.535 1.00 0.00 N
|
| 230 |
+
ATOM 229 OD1 ASN A 31 -14.797 15.886 7.546 1.00 0.00 O
|
| 231 |
+
ATOM 230 N ARG A 32 -12.088 12.432 7.605 1.00 0.00 N
|
| 232 |
+
ATOM 231 CA ARG A 32 -12.534 11.104 7.196 1.00 0.00 C
|
| 233 |
+
ATOM 232 C ARG A 32 -11.374 10.115 7.188 1.00 0.00 C
|
| 234 |
+
ATOM 233 CB ARG A 32 -13.185 11.158 5.812 1.00 0.00 C
|
| 235 |
+
ATOM 234 O ARG A 32 -10.226 10.498 6.952 1.00 0.00 O
|
| 236 |
+
ATOM 235 CG ARG A 32 -12.212 11.466 4.685 1.00 0.00 C
|
| 237 |
+
ATOM 236 CD ARG A 32 -12.911 11.510 3.333 1.00 0.00 C
|
| 238 |
+
ATOM 237 NE ARG A 32 -11.971 11.788 2.250 1.00 0.00 N
|
| 239 |
+
ATOM 238 NH1 ARG A 32 -13.576 11.813 0.589 1.00 0.00 N
|
| 240 |
+
ATOM 239 NH2 ARG A 32 -11.374 12.177 0.067 1.00 0.00 N
|
| 241 |
+
ATOM 240 CZ ARG A 32 -12.309 11.926 0.971 1.00 0.00 C
|
| 242 |
+
ATOM 241 N ILE A 33 -11.632 8.852 7.384 1.00 0.00 N
|
| 243 |
+
ATOM 242 CA ILE A 33 -10.801 7.672 7.171 1.00 0.00 C
|
| 244 |
+
ATOM 243 C ILE A 33 -11.503 6.714 6.210 1.00 0.00 C
|
| 245 |
+
ATOM 244 CB ILE A 33 -10.482 6.957 8.502 1.00 0.00 C
|
| 246 |
+
ATOM 245 O ILE A 33 -12.732 6.629 6.196 1.00 0.00 O
|
| 247 |
+
ATOM 246 CG1 ILE A 33 -9.823 7.931 9.486 1.00 0.00 C
|
| 248 |
+
ATOM 247 CG2 ILE A 33 -9.589 5.737 8.259 1.00 0.00 C
|
| 249 |
+
ATOM 248 CD1 ILE A 33 -9.774 7.424 10.921 1.00 0.00 C
|
| 250 |
+
ATOM 249 N ALA A 34 -10.703 5.973 5.425 1.00 0.00 N
|
| 251 |
+
ATOM 250 CA ALA A 34 -11.324 4.970 4.564 1.00 0.00 C
|
| 252 |
+
ATOM 251 C ALA A 34 -10.481 3.699 4.507 1.00 0.00 C
|
| 253 |
+
ATOM 252 CB ALA A 34 -11.533 5.530 3.159 1.00 0.00 C
|
| 254 |
+
ATOM 253 O ALA A 34 -9.257 3.764 4.362 1.00 0.00 O
|
| 255 |
+
ATOM 254 N LEU A 35 -11.099 2.587 4.658 1.00 0.00 N
|
| 256 |
+
ATOM 255 CA LEU A 35 -10.608 1.250 4.348 1.00 0.00 C
|
| 257 |
+
ATOM 256 C LEU A 35 -11.374 0.648 3.174 1.00 0.00 C
|
| 258 |
+
ATOM 257 CB LEU A 35 -10.728 0.336 5.572 1.00 0.00 C
|
| 259 |
+
ATOM 258 O LEU A 35 -12.582 0.423 3.265 1.00 0.00 O
|
| 260 |
+
ATOM 259 CG LEU A 35 -9.994 0.794 6.833 1.00 0.00 C
|
| 261 |
+
ATOM 260 CD1 LEU A 35 -10.261 -0.174 7.981 1.00 0.00 C
|
| 262 |
+
ATOM 261 CD2 LEU A 35 -8.498 0.917 6.567 1.00 0.00 C
|
| 263 |
+
ATOM 262 N ASP A 36 -10.688 0.402 2.078 1.00 0.00 N
|
| 264 |
+
ATOM 263 CA ASP A 36 -11.268 -0.185 0.873 1.00 0.00 C
|
| 265 |
+
ATOM 264 C ASP A 36 -10.715 -1.585 0.623 1.00 0.00 C
|
| 266 |
+
ATOM 265 CB ASP A 36 -11.005 0.710 -0.340 1.00 0.00 C
|
| 267 |
+
ATOM 266 O ASP A 36 -9.549 -1.740 0.255 1.00 0.00 O
|
| 268 |
+
ATOM 267 CG ASP A 36 -11.843 1.977 -0.336 1.00 0.00 C
|
| 269 |
+
ATOM 268 OD1 ASP A 36 -12.967 1.963 0.210 1.00 0.00 O
|
| 270 |
+
ATOM 269 OD2 ASP A 36 -11.374 2.998 -0.884 1.00 0.00 O
|
| 271 |
+
ATOM 270 N PHE A 37 -11.528 -2.623 0.816 1.00 0.00 N
|
| 272 |
+
ATOM 271 CA PHE A 37 -11.230 -3.977 0.366 1.00 0.00 C
|
| 273 |
+
ATOM 272 C PHE A 37 -11.522 -4.130 -1.122 1.00 0.00 C
|
| 274 |
+
ATOM 273 CB PHE A 37 -12.041 -5.002 1.167 1.00 0.00 C
|
| 275 |
+
ATOM 274 O PHE A 37 -12.683 -4.152 -1.534 1.00 0.00 O
|
| 276 |
+
ATOM 275 CG PHE A 37 -11.584 -5.157 2.592 1.00 0.00 C
|
| 277 |
+
ATOM 276 CD1 PHE A 37 -10.863 -6.278 2.987 1.00 0.00 C
|
| 278 |
+
ATOM 277 CD2 PHE A 37 -11.876 -4.183 3.538 1.00 0.00 C
|
| 279 |
+
ATOM 278 CE1 PHE A 37 -10.439 -6.424 4.306 1.00 0.00 C
|
| 280 |
+
ATOM 279 CE2 PHE A 37 -11.454 -4.322 4.857 1.00 0.00 C
|
| 281 |
+
ATOM 280 CZ PHE A 37 -10.737 -5.445 5.239 1.00 0.00 C
|
| 282 |
+
ATOM 281 N GLN A 38 -10.460 -4.274 -1.907 1.00 0.00 N
|
| 283 |
+
ATOM 282 CA GLN A 38 -10.553 -4.040 -3.344 1.00 0.00 C
|
| 284 |
+
ATOM 283 C GLN A 38 -10.463 -5.349 -4.122 1.00 0.00 C
|
| 285 |
+
ATOM 284 CB GLN A 38 -9.457 -3.078 -3.805 1.00 0.00 C
|
| 286 |
+
ATOM 285 O GLN A 38 -9.620 -6.198 -3.823 1.00 0.00 O
|
| 287 |
+
ATOM 286 CG GLN A 38 -9.583 -1.676 -3.224 1.00 0.00 C
|
| 288 |
+
ATOM 287 CD GLN A 38 -8.467 -0.752 -3.672 1.00 0.00 C
|
| 289 |
+
ATOM 288 NE2 GLN A 38 -8.775 0.535 -3.791 1.00 0.00 N
|
| 290 |
+
ATOM 289 OE1 GLN A 38 -7.337 -1.191 -3.908 1.00 0.00 O
|
| 291 |
+
ATOM 290 N ARG A 39 -11.330 -5.523 -5.125 1.00 0.00 N
|
| 292 |
+
ATOM 291 CA ARG A 39 -11.363 -6.519 -6.192 1.00 0.00 C
|
| 293 |
+
ATOM 292 C ARG A 39 -11.230 -5.860 -7.561 1.00 0.00 C
|
| 294 |
+
ATOM 293 CB ARG A 39 -12.655 -7.336 -6.126 1.00 0.00 C
|
| 295 |
+
ATOM 294 O ARG A 39 -12.225 -5.431 -8.149 1.00 0.00 O
|
| 296 |
+
ATOM 295 CG ARG A 39 -12.825 -8.312 -7.280 1.00 0.00 C
|
| 297 |
+
ATOM 296 CD ARG A 39 -14.218 -8.926 -7.297 1.00 0.00 C
|
| 298 |
+
ATOM 297 NE ARG A 39 -14.457 -9.686 -8.520 1.00 0.00 N
|
| 299 |
+
ATOM 298 NH1 ARG A 39 -16.746 -9.815 -8.240 1.00 0.00 N
|
| 300 |
+
ATOM 299 NH2 ARG A 39 -15.755 -10.778 -10.069 1.00 0.00 N
|
| 301 |
+
ATOM 300 CZ ARG A 39 -15.652 -10.091 -8.940 1.00 0.00 C
|
| 302 |
+
ATOM 301 N GLY A 40 -9.994 -5.835 -8.078 1.00 0.00 N
|
| 303 |
+
ATOM 302 CA GLY A 40 -9.749 -5.002 -9.244 1.00 0.00 C
|
| 304 |
+
ATOM 303 C GLY A 40 -10.082 -3.539 -9.014 1.00 0.00 C
|
| 305 |
+
ATOM 304 O GLY A 40 -9.508 -2.899 -8.130 1.00 0.00 O
|
| 306 |
+
ATOM 305 N ASN A 41 -11.058 -3.045 -9.814 1.00 0.00 N
|
| 307 |
+
ATOM 306 CA ASN A 41 -11.493 -1.658 -9.690 1.00 0.00 C
|
| 308 |
+
ATOM 307 C ASN A 41 -12.686 -1.527 -8.746 1.00 0.00 C
|
| 309 |
+
ATOM 308 CB ASN A 41 -11.836 -1.076 -11.063 1.00 0.00 C
|
| 310 |
+
ATOM 309 O ASN A 41 -13.098 -0.415 -8.411 1.00 0.00 O
|
| 311 |
+
ATOM 310 CG ASN A 41 -10.616 -0.913 -11.949 1.00 0.00 C
|
| 312 |
+
ATOM 311 ND2 ASN A 41 -10.829 -0.921 -13.259 1.00 0.00 N
|
| 313 |
+
ATOM 312 OD1 ASN A 41 -9.491 -0.783 -11.459 1.00 0.00 O
|
| 314 |
+
ATOM 313 N ASP A 42 -13.204 -2.616 -8.358 1.00 0.00 N
|
| 315 |
+
ATOM 314 CA ASP A 42 -14.353 -2.658 -7.459 1.00 0.00 C
|
| 316 |
+
ATOM 315 C ASP A 42 -13.911 -2.595 -5.999 1.00 0.00 C
|
| 317 |
+
ATOM 316 CB ASP A 42 -15.181 -3.921 -7.703 1.00 0.00 C
|
| 318 |
+
ATOM 317 O ASP A 42 -12.749 -2.864 -5.684 1.00 0.00 O
|
| 319 |
+
ATOM 318 CG ASP A 42 -15.936 -3.889 -9.021 1.00 0.00 C
|
| 320 |
+
ATOM 319 OD1 ASP A 42 -16.118 -2.793 -9.594 1.00 0.00 O
|
| 321 |
+
ATOM 320 OD2 ASP A 42 -16.355 -4.970 -9.490 1.00 0.00 O
|
| 322 |
+
ATOM 321 N VAL A 43 -14.820 -2.171 -5.141 1.00 0.00 N
|
| 323 |
+
ATOM 322 CA VAL A 43 -14.660 -2.181 -3.691 1.00 0.00 C
|
| 324 |
+
ATOM 323 C VAL A 43 -15.674 -3.135 -3.065 1.00 0.00 C
|
| 325 |
+
ATOM 324 CB VAL A 43 -14.821 -0.765 -3.093 1.00 0.00 C
|
| 326 |
+
ATOM 325 O VAL A 43 -16.873 -2.850 -3.044 1.00 0.00 O
|
| 327 |
+
ATOM 326 CG1 VAL A 43 -14.643 -0.796 -1.576 1.00 0.00 C
|
| 328 |
+
ATOM 327 CG2 VAL A 43 -13.825 0.200 -3.732 1.00 0.00 C
|
| 329 |
+
ATOM 328 N ALA A 44 -15.195 -4.251 -2.500 1.00 0.00 N
|
| 330 |
+
ATOM 329 CA ALA A 44 -16.050 -5.278 -1.911 1.00 0.00 C
|
| 331 |
+
ATOM 330 C ALA A 44 -16.617 -4.819 -0.571 1.00 0.00 C
|
| 332 |
+
ATOM 331 CB ALA A 44 -15.272 -6.581 -1.737 1.00 0.00 C
|
| 333 |
+
ATOM 332 O ALA A 44 -17.759 -5.136 -0.232 1.00 0.00 O
|
| 334 |
+
ATOM 333 N PHE A 45 -15.866 -4.063 0.145 1.00 0.00 N
|
| 335 |
+
ATOM 334 CA PHE A 45 -16.247 -3.484 1.427 1.00 0.00 C
|
| 336 |
+
ATOM 335 C PHE A 45 -15.538 -2.153 1.653 1.00 0.00 C
|
| 337 |
+
ATOM 336 CB PHE A 45 -15.927 -4.450 2.573 1.00 0.00 C
|
| 338 |
+
ATOM 337 O PHE A 45 -14.308 -2.105 1.727 1.00 0.00 O
|
| 339 |
+
ATOM 338 CG PHE A 45 -16.161 -3.869 3.941 1.00 0.00 C
|
| 340 |
+
ATOM 339 CD1 PHE A 45 -15.309 -4.173 4.995 1.00 0.00 C
|
| 341 |
+
ATOM 340 CD2 PHE A 45 -17.234 -3.017 4.172 1.00 0.00 C
|
| 342 |
+
ATOM 341 CE1 PHE A 45 -15.523 -3.637 6.263 1.00 0.00 C
|
| 343 |
+
ATOM 342 CE2 PHE A 45 -17.454 -2.478 5.437 1.00 0.00 C
|
| 344 |
+
ATOM 343 CZ PHE A 45 -16.598 -2.790 6.480 1.00 0.00 C
|
| 345 |
+
ATOM 344 N HIS A 46 -16.312 -1.090 1.719 1.00 0.00 N
|
| 346 |
+
ATOM 345 CA HIS A 46 -15.914 0.267 2.078 1.00 0.00 C
|
| 347 |
+
ATOM 346 C HIS A 46 -16.289 0.587 3.521 1.00 0.00 C
|
| 348 |
+
ATOM 347 CB HIS A 46 -16.556 1.282 1.131 1.00 0.00 C
|
| 349 |
+
ATOM 348 O HIS A 46 -17.470 0.579 3.876 1.00 0.00 O
|
| 350 |
+
ATOM 349 CG HIS A 46 -16.170 2.698 1.418 1.00 0.00 C
|
| 351 |
+
ATOM 350 CD2 HIS A 46 -16.884 3.729 1.929 1.00 0.00 C
|
| 352 |
+
ATOM 351 ND1 HIS A 46 -14.906 3.189 1.170 1.00 0.00 N
|
| 353 |
+
ATOM 352 CE1 HIS A 46 -14.859 4.464 1.520 1.00 0.00 C
|
| 354 |
+
ATOM 353 NE2 HIS A 46 -16.047 4.816 1.983 1.00 0.00 N
|
| 355 |
+
ATOM 354 N PHE A 47 -15.336 0.791 4.361 1.00 0.00 N
|
| 356 |
+
ATOM 355 CA PHE A 47 -15.504 1.233 5.740 1.00 0.00 C
|
| 357 |
+
ATOM 356 C PHE A 47 -14.996 2.659 5.917 1.00 0.00 C
|
| 358 |
+
ATOM 357 CB PHE A 47 -14.772 0.292 6.701 1.00 0.00 C
|
| 359 |
+
ATOM 358 O PHE A 47 -13.797 2.916 5.791 1.00 0.00 O
|
| 360 |
+
ATOM 359 CG PHE A 47 -14.871 0.702 8.145 1.00 0.00 C
|
| 361 |
+
ATOM 360 CD1 PHE A 47 -13.812 1.347 8.774 1.00 0.00 C
|
| 362 |
+
ATOM 361 CD2 PHE A 47 -16.023 0.442 8.876 1.00 0.00 C
|
| 363 |
+
ATOM 362 CE1 PHE A 47 -13.901 1.728 10.111 1.00 0.00 C
|
| 364 |
+
ATOM 363 CE2 PHE A 47 -16.119 0.818 10.212 1.00 0.00 C
|
| 365 |
+
ATOM 364 CZ PHE A 47 -15.058 1.461 10.827 1.00 0.00 C
|
| 366 |
+
ATOM 365 N ASN A 48 -15.917 3.564 6.242 1.00 0.00 N
|
| 367 |
+
ATOM 366 CA ASN A 48 -15.610 4.983 6.089 1.00 0.00 C
|
| 368 |
+
ATOM 367 C ASN A 48 -16.144 5.802 7.260 1.00 0.00 C
|
| 369 |
+
ATOM 368 CB ASN A 48 -16.173 5.514 4.769 1.00 0.00 C
|
| 370 |
+
ATOM 369 O ASN A 48 -17.212 6.410 7.163 1.00 0.00 O
|
| 371 |
+
ATOM 370 CG ASN A 48 -15.778 6.953 4.503 1.00 0.00 C
|
| 372 |
+
ATOM 371 ND2 ASN A 48 -14.570 7.321 4.911 1.00 0.00 N
|
| 373 |
+
ATOM 372 OD1 ASN A 48 -16.554 7.728 3.938 1.00 0.00 O
|
| 374 |
+
ATOM 373 N PRO A 49 -15.419 5.869 8.407 1.00 0.00 N
|
| 375 |
+
ATOM 374 CA PRO A 49 -15.691 6.845 9.465 1.00 0.00 C
|
| 376 |
+
ATOM 375 C PRO A 49 -15.564 8.288 8.983 1.00 0.00 C
|
| 377 |
+
ATOM 376 CB PRO A 49 -14.629 6.527 10.521 1.00 0.00 C
|
| 378 |
+
ATOM 377 O PRO A 49 -14.547 8.659 8.393 1.00 0.00 O
|
| 379 |
+
ATOM 378 CG PRO A 49 -14.230 5.114 10.246 1.00 0.00 C
|
| 380 |
+
ATOM 379 CD PRO A 49 -14.290 4.879 8.763 1.00 0.00 C
|
| 381 |
+
ATOM 380 N ARG A 50 -16.570 9.102 9.174 1.00 0.00 N
|
| 382 |
+
ATOM 381 CA ARG A 50 -16.642 10.526 8.865 1.00 0.00 C
|
| 383 |
+
ATOM 382 C ARG A 50 -16.793 11.355 10.134 1.00 0.00 C
|
| 384 |
+
ATOM 383 CB ARG A 50 -17.805 10.811 7.911 1.00 0.00 C
|
| 385 |
+
ATOM 384 O ARG A 50 -17.774 11.207 10.866 1.00 0.00 O
|
| 386 |
+
ATOM 385 CG ARG A 50 -17.743 10.025 6.611 1.00 0.00 C
|
| 387 |
+
ATOM 386 CD ARG A 50 -18.965 10.279 5.739 1.00 0.00 C
|
| 388 |
+
ATOM 387 NE ARG A 50 -18.908 9.515 4.496 1.00 0.00 N
|
| 389 |
+
ATOM 388 NH1 ARG A 50 -21.009 10.147 3.770 1.00 0.00 N
|
| 390 |
+
ATOM 389 NH2 ARG A 50 -19.724 8.742 2.493 1.00 0.00 N
|
| 391 |
+
ATOM 390 CZ ARG A 50 -19.880 9.470 3.589 1.00 0.00 C
|
| 392 |
+
ATOM 391 N PHE A 51 -15.921 12.193 10.347 1.00 0.00 N
|
| 393 |
+
ATOM 392 CA PHE A 51 -15.846 12.945 11.593 1.00 0.00 C
|
| 394 |
+
ATOM 393 C PHE A 51 -16.762 14.162 11.546 1.00 0.00 C
|
| 395 |
+
ATOM 394 CB PHE A 51 -14.405 13.384 11.871 1.00 0.00 C
|
| 396 |
+
ATOM 395 O PHE A 51 -17.129 14.711 12.588 1.00 0.00 O
|
| 397 |
+
ATOM 396 CG PHE A 51 -13.491 12.255 12.262 1.00 0.00 C
|
| 398 |
+
ATOM 397 CD1 PHE A 51 -13.165 12.034 13.595 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD2 PHE A 51 -12.957 11.412 11.296 1.00 0.00 C
|
| 400 |
+
ATOM 399 CE1 PHE A 51 -12.319 10.990 13.959 1.00 0.00 C
|
| 401 |
+
ATOM 400 CE2 PHE A 51 -12.111 10.366 11.652 1.00 0.00 C
|
| 402 |
+
ATOM 401 CZ PHE A 51 -11.793 10.157 12.985 1.00 0.00 C
|
| 403 |
+
ATOM 402 N ASN A 52 -17.023 14.558 10.327 1.00 0.00 N
|
| 404 |
+
ATOM 403 CA ASN A 52 -17.959 15.655 10.107 1.00 0.00 C
|
| 405 |
+
ATOM 404 C ASN A 52 -18.728 15.481 8.799 1.00 0.00 C
|
| 406 |
+
ATOM 405 CB ASN A 52 -17.225 16.998 10.116 1.00 0.00 C
|
| 407 |
+
ATOM 406 O ASN A 52 -18.222 15.817 7.727 1.00 0.00 O
|
| 408 |
+
ATOM 407 CG ASN A 52 -18.172 18.181 10.081 1.00 0.00 C
|
| 409 |
+
ATOM 408 ND2 ASN A 52 -17.622 19.375 9.898 1.00 0.00 N
|
| 410 |
+
ATOM 409 OD1 ASN A 52 -19.388 18.023 10.218 1.00 0.00 O
|
| 411 |
+
ATOM 410 N GLU A 53 -19.888 14.876 8.831 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA GLU A 53 -20.893 14.856 7.773 1.00 0.00 C
|
| 413 |
+
ATOM 412 C GLU A 53 -22.153 15.608 8.194 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB GLU A 53 -21.244 13.414 7.392 1.00 0.00 C
|
| 415 |
+
ATOM 414 O GLU A 53 -22.976 15.080 8.943 1.00 0.00 O
|
| 416 |
+
ATOM 415 CG GLU A 53 -22.182 13.306 6.200 1.00 0.00 C
|
| 417 |
+
ATOM 416 CD GLU A 53 -22.501 11.869 5.818 1.00 0.00 C
|
| 418 |
+
ATOM 417 OE1 GLU A 53 -23.448 11.284 6.393 1.00 0.00 O
|
| 419 |
+
ATOM 418 OE2 GLU A 53 -21.799 11.323 4.938 1.00 0.00 O
|
| 420 |
+
ATOM 419 N ASN A 54 -22.283 16.812 7.729 1.00 0.00 N
|
| 421 |
+
ATOM 420 CA ASN A 54 -23.370 17.694 8.139 1.00 0.00 C
|
| 422 |
+
ATOM 421 C ASN A 54 -23.427 17.848 9.656 1.00 0.00 C
|
| 423 |
+
ATOM 422 CB ASN A 54 -24.709 17.179 7.608 1.00 0.00 C
|
| 424 |
+
ATOM 423 O ASN A 54 -24.477 17.641 10.267 1.00 0.00 O
|
| 425 |
+
ATOM 424 CG ASN A 54 -24.724 17.040 6.098 1.00 0.00 C
|
| 426 |
+
ATOM 425 ND2 ASN A 54 -25.463 16.055 5.600 1.00 0.00 N
|
| 427 |
+
ATOM 426 OD1 ASN A 54 -24.076 17.810 5.385 1.00 0.00 O
|
| 428 |
+
ATOM 427 N ASN A 55 -22.305 18.053 10.294 1.00 0.00 N
|
| 429 |
+
ATOM 428 CA ASN A 55 -22.087 18.270 11.721 1.00 0.00 C
|
| 430 |
+
ATOM 429 C ASN A 55 -22.358 17.004 12.528 1.00 0.00 C
|
| 431 |
+
ATOM 430 CB ASN A 55 -22.962 19.420 12.229 1.00 0.00 C
|
| 432 |
+
ATOM 431 O ASN A 55 -22.679 17.076 13.716 1.00 0.00 O
|
| 433 |
+
ATOM 432 CG ASN A 55 -22.584 20.754 11.616 1.00 0.00 C
|
| 434 |
+
ATOM 433 ND2 ASN A 55 -23.554 21.654 11.512 1.00 0.00 N
|
| 435 |
+
ATOM 434 OD1 ASN A 55 -21.430 20.974 11.239 1.00 0.00 O
|
| 436 |
+
ATOM 435 N ARG A 56 -22.314 15.846 11.935 1.00 0.00 N
|
| 437 |
+
ATOM 436 CA ARG A 56 -22.504 14.560 12.597 1.00 0.00 C
|
| 438 |
+
ATOM 437 C ARG A 56 -21.321 13.631 12.341 1.00 0.00 C
|
| 439 |
+
ATOM 438 CB ARG A 56 -23.801 13.897 12.125 1.00 0.00 C
|
| 440 |
+
ATOM 439 O ARG A 56 -20.731 13.653 11.259 1.00 0.00 O
|
| 441 |
+
ATOM 440 CG ARG A 56 -25.058 14.666 12.502 1.00 0.00 C
|
| 442 |
+
ATOM 441 CD ARG A 56 -26.315 13.979 11.987 1.00 0.00 C
|
| 443 |
+
ATOM 442 NE ARG A 56 -27.506 14.431 12.700 1.00 0.00 N
|
| 444 |
+
ATOM 443 NH1 ARG A 56 -28.985 13.175 11.447 1.00 0.00 N
|
| 445 |
+
ATOM 444 NH2 ARG A 56 -29.758 14.513 13.140 1.00 0.00 N
|
| 446 |
+
ATOM 445 CZ ARG A 56 -28.747 14.038 12.427 1.00 0.00 C
|
| 447 |
+
ATOM 446 N ARG A 57 -21.012 12.866 13.322 1.00 0.00 N
|
| 448 |
+
ATOM 447 CA ARG A 57 -20.086 11.746 13.178 1.00 0.00 C
|
| 449 |
+
ATOM 448 C ARG A 57 -20.827 10.470 12.797 1.00 0.00 C
|
| 450 |
+
ATOM 449 CB ARG A 57 -19.301 11.529 14.473 1.00 0.00 C
|
| 451 |
+
ATOM 450 O ARG A 57 -21.818 10.106 13.435 1.00 0.00 O
|
| 452 |
+
ATOM 451 CG ARG A 57 -18.442 12.716 14.880 1.00 0.00 C
|
| 453 |
+
ATOM 452 CD ARG A 57 -17.749 12.480 16.213 1.00 0.00 C
|
| 454 |
+
ATOM 453 NE ARG A 57 -17.066 13.682 16.686 1.00 0.00 N
|
| 455 |
+
ATOM 454 NH1 ARG A 57 -16.251 12.710 18.618 1.00 0.00 N
|
| 456 |
+
ATOM 455 NH2 ARG A 57 -15.790 14.906 18.151 1.00 0.00 N
|
| 457 |
+
ATOM 456 CZ ARG A 57 -16.371 13.763 17.817 1.00 0.00 C
|
| 458 |
+
ATOM 457 N VAL A 58 -20.384 9.844 11.757 1.00 0.00 N
|
| 459 |
+
ATOM 458 CA VAL A 58 -21.084 8.666 11.257 1.00 0.00 C
|
| 460 |
+
ATOM 459 C VAL A 58 -20.088 7.713 10.598 1.00 0.00 C
|
| 461 |
+
ATOM 460 CB VAL A 58 -22.196 9.049 10.256 1.00 0.00 C
|
| 462 |
+
ATOM 461 O VAL A 58 -19.053 8.145 10.085 1.00 0.00 O
|
| 463 |
+
ATOM 462 CG1 VAL A 58 -21.629 9.884 9.110 1.00 0.00 C
|
| 464 |
+
ATOM 463 CG2 VAL A 58 -22.883 7.794 9.716 1.00 0.00 C
|
| 465 |
+
ATOM 464 N ILE A 59 -20.336 6.452 10.676 1.00 0.00 N
|
| 466 |
+
ATOM 465 CA ILE A 59 -19.611 5.466 9.881 1.00 0.00 C
|
| 467 |
+
ATOM 466 C ILE A 59 -20.482 5.002 8.716 1.00 0.00 C
|
| 468 |
+
ATOM 467 CB ILE A 59 -19.174 4.258 10.739 1.00 0.00 C
|
| 469 |
+
ATOM 468 O ILE A 59 -21.624 4.583 8.915 1.00 0.00 O
|
| 470 |
+
ATOM 469 CG1 ILE A 59 -18.289 4.720 11.902 1.00 0.00 C
|
| 471 |
+
ATOM 470 CG2 ILE A 59 -18.451 3.217 9.879 1.00 0.00 C
|
| 472 |
+
ATOM 471 CD1 ILE A 59 -17.852 3.597 12.832 1.00 0.00 C
|
| 473 |
+
ATOM 472 N VAL A 60 -19.972 5.137 7.540 1.00 0.00 N
|
| 474 |
+
ATOM 473 CA VAL A 60 -20.658 4.703 6.327 1.00 0.00 C
|
| 475 |
+
ATOM 474 C VAL A 60 -19.972 3.460 5.763 1.00 0.00 C
|
| 476 |
+
ATOM 475 CB VAL A 60 -20.691 5.822 5.263 1.00 0.00 C
|
| 477 |
+
ATOM 476 O VAL A 60 -18.763 3.468 5.517 1.00 0.00 O
|
| 478 |
+
ATOM 477 CG1 VAL A 60 -21.333 5.320 3.971 1.00 0.00 C
|
| 479 |
+
ATOM 478 CG2 VAL A 60 -21.439 7.042 5.796 1.00 0.00 C
|
| 480 |
+
ATOM 479 N CYS A 61 -20.748 2.357 5.542 1.00 0.00 N
|
| 481 |
+
ATOM 480 CA CYS A 61 -20.300 1.151 4.857 1.00 0.00 C
|
| 482 |
+
ATOM 481 C CYS A 61 -21.013 0.986 3.520 1.00 0.00 C
|
| 483 |
+
ATOM 482 CB CYS A 61 -20.542 -0.082 5.729 1.00 0.00 C
|
| 484 |
+
ATOM 483 O CYS A 61 -22.197 1.304 3.400 1.00 0.00 O
|
| 485 |
+
ATOM 484 SG CYS A 61 -19.685 -0.029 7.318 1.00 0.00 S
|
| 486 |
+
ATOM 485 N ASN A 62 -20.301 0.543 2.529 1.00 0.00 N
|
| 487 |
+
ATOM 486 CA ASN A 62 -20.903 0.338 1.217 1.00 0.00 C
|
| 488 |
+
ATOM 487 C ASN A 62 -20.074 -0.616 0.361 1.00 0.00 C
|
| 489 |
+
ATOM 488 CB ASN A 62 -21.089 1.674 0.495 1.00 0.00 C
|
| 490 |
+
ATOM 489 O ASN A 62 -19.007 -1.064 0.782 1.00 0.00 O
|
| 491 |
+
ATOM 490 CG ASN A 62 -22.248 1.655 -0.482 1.00 0.00 C
|
| 492 |
+
ATOM 491 ND2 ASN A 62 -22.676 2.835 -0.917 1.00 0.00 N
|
| 493 |
+
ATOM 492 OD1 ASN A 62 -22.754 0.589 -0.842 1.00 0.00 O
|
| 494 |
+
ATOM 493 N THR A 63 -20.599 -1.007 -0.726 1.00 0.00 N
|
| 495 |
+
ATOM 494 CA THR A 63 -19.941 -1.767 -1.784 1.00 0.00 C
|
| 496 |
+
ATOM 495 C THR A 63 -20.031 -1.030 -3.117 1.00 0.00 C
|
| 497 |
+
ATOM 496 CB THR A 63 -20.556 -3.171 -1.927 1.00 0.00 C
|
| 498 |
+
ATOM 497 O THR A 63 -21.082 -0.482 -3.459 1.00 0.00 O
|
| 499 |
+
ATOM 498 CG2 THR A 63 -19.927 -3.930 -3.092 1.00 0.00 C
|
| 500 |
+
ATOM 499 OG1 THR A 63 -20.338 -3.908 -0.718 1.00 0.00 O
|
| 501 |
+
ATOM 500 N LYS A 64 -18.910 -0.952 -3.843 1.00 0.00 N
|
| 502 |
+
ATOM 501 CA LYS A 64 -18.876 -0.414 -5.200 1.00 0.00 C
|
| 503 |
+
ATOM 502 C LYS A 64 -18.689 -1.526 -6.228 1.00 0.00 C
|
| 504 |
+
ATOM 503 CB LYS A 64 -17.760 0.623 -5.339 1.00 0.00 C
|
| 505 |
+
ATOM 504 O LYS A 64 -17.674 -2.225 -6.215 1.00 0.00 O
|
| 506 |
+
ATOM 505 CG LYS A 64 -17.767 1.366 -6.667 1.00 0.00 C
|
| 507 |
+
ATOM 506 CD LYS A 64 -16.549 2.269 -6.809 1.00 0.00 C
|
| 508 |
+
ATOM 507 CE LYS A 64 -16.568 3.031 -8.126 1.00 0.00 C
|
| 509 |
+
ATOM 508 NZ LYS A 64 -15.310 3.811 -8.333 1.00 0.00 N
|
| 510 |
+
ATOM 509 N LEU A 65 -19.657 -1.685 -7.123 1.00 0.00 N
|
| 511 |
+
ATOM 510 CA LEU A 65 -19.607 -2.640 -8.223 1.00 0.00 C
|
| 512 |
+
ATOM 511 C LEU A 65 -19.857 -1.945 -9.557 1.00 0.00 C
|
| 513 |
+
ATOM 512 CB LEU A 65 -20.638 -3.753 -8.014 1.00 0.00 C
|
| 514 |
+
ATOM 513 O LEU A 65 -20.761 -1.115 -9.670 1.00 0.00 O
|
| 515 |
+
ATOM 514 CG LEU A 65 -20.435 -4.642 -6.786 1.00 0.00 C
|
| 516 |
+
ATOM 515 CD1 LEU A 65 -21.610 -5.602 -6.626 1.00 0.00 C
|
| 517 |
+
ATOM 516 CD2 LEU A 65 -19.122 -5.412 -6.893 1.00 0.00 C
|
| 518 |
+
ATOM 517 N ASP A 66 -19.017 -2.233 -10.532 1.00 0.00 N
|
| 519 |
+
ATOM 518 CA ASP A 66 -19.124 -1.689 -11.882 1.00 0.00 C
|
| 520 |
+
ATOM 519 C ASP A 66 -19.211 -0.164 -11.855 1.00 0.00 C
|
| 521 |
+
ATOM 520 CB ASP A 66 -20.342 -2.272 -12.601 1.00 0.00 C
|
| 522 |
+
ATOM 521 O ASP A 66 -20.105 0.423 -12.467 1.00 0.00 O
|
| 523 |
+
ATOM 522 CG ASP A 66 -20.220 -3.764 -12.861 1.00 0.00 C
|
| 524 |
+
ATOM 523 OD1 ASP A 66 -19.104 -4.241 -13.157 1.00 0.00 O
|
| 525 |
+
ATOM 524 OD2 ASP A 66 -21.250 -4.466 -12.773 1.00 0.00 O
|
| 526 |
+
ATOM 525 N ASN A 67 -18.425 0.362 -11.005 1.00 0.00 N
|
| 527 |
+
ATOM 526 CA ASN A 67 -18.240 1.795 -10.798 1.00 0.00 C
|
| 528 |
+
ATOM 527 C ASN A 67 -19.456 2.426 -10.125 1.00 0.00 C
|
| 529 |
+
ATOM 528 CB ASN A 67 -17.946 2.495 -12.126 1.00 0.00 C
|
| 530 |
+
ATOM 529 O ASN A 67 -19.505 3.643 -9.937 1.00 0.00 O
|
| 531 |
+
ATOM 530 CG ASN A 67 -16.511 2.306 -12.580 1.00 0.00 C
|
| 532 |
+
ATOM 531 ND2 ASN A 67 -16.309 2.235 -13.890 1.00 0.00 N
|
| 533 |
+
ATOM 532 OD1 ASN A 67 -15.593 2.223 -11.760 1.00 0.00 O
|
| 534 |
+
ATOM 533 N ASN A 68 -20.400 1.619 -9.643 1.00 0.00 N
|
| 535 |
+
ATOM 534 CA ASN A 68 -21.584 2.110 -8.948 1.00 0.00 C
|
| 536 |
+
ATOM 535 C ASN A 68 -21.557 1.743 -7.467 1.00 0.00 C
|
| 537 |
+
ATOM 536 CB ASN A 68 -22.855 1.571 -9.606 1.00 0.00 C
|
| 538 |
+
ATOM 537 O ASN A 68 -21.365 0.578 -7.115 1.00 0.00 O
|
| 539 |
+
ATOM 538 CG ASN A 68 -23.065 2.113 -11.006 1.00 0.00 C
|
| 540 |
+
ATOM 539 ND2 ASN A 68 -22.969 1.239 -12.001 1.00 0.00 N
|
| 541 |
+
ATOM 540 OD1 ASN A 68 -23.308 3.308 -11.191 1.00 0.00 O
|
| 542 |
+
ATOM 541 N TRP A 69 -21.765 2.801 -6.659 1.00 0.00 N
|
| 543 |
+
ATOM 542 CA TRP A 69 -21.963 2.555 -5.234 1.00 0.00 C
|
| 544 |
+
ATOM 543 C TRP A 69 -23.360 2.006 -4.966 1.00 0.00 C
|
| 545 |
+
ATOM 544 CB TRP A 69 -21.743 3.841 -4.431 1.00 0.00 C
|
| 546 |
+
ATOM 545 O TRP A 69 -24.349 2.522 -5.492 1.00 0.00 O
|
| 547 |
+
ATOM 546 CG TRP A 69 -20.311 4.278 -4.361 1.00 0.00 C
|
| 548 |
+
ATOM 547 CD1 TRP A 69 -19.713 5.264 -5.095 1.00 0.00 C
|
| 549 |
+
ATOM 548 CD2 TRP A 69 -19.295 3.737 -3.512 1.00 0.00 C
|
| 550 |
+
ATOM 549 CE2 TRP A 69 -18.103 4.446 -3.783 1.00 0.00 C
|
| 551 |
+
ATOM 550 CE3 TRP A 69 -19.276 2.723 -2.545 1.00 0.00 C
|
| 552 |
+
ATOM 551 NE1 TRP A 69 -18.385 5.371 -4.752 1.00 0.00 N
|
| 553 |
+
ATOM 552 CH2 TRP A 69 -16.912 3.173 -2.182 1.00 0.00 C
|
| 554 |
+
ATOM 553 CZ2 TRP A 69 -16.903 4.170 -3.122 1.00 0.00 C
|
| 555 |
+
ATOM 554 CZ3 TRP A 69 -18.080 2.451 -1.888 1.00 0.00 C
|
| 556 |
+
ATOM 555 N GLY A 70 -23.350 0.923 -4.145 1.00 0.00 N
|
| 557 |
+
ATOM 556 CA GLY A 70 -24.627 0.406 -3.678 1.00 0.00 C
|
| 558 |
+
ATOM 557 C GLY A 70 -25.263 1.267 -2.604 1.00 0.00 C
|
| 559 |
+
ATOM 558 O GLY A 70 -24.898 2.434 -2.439 1.00 0.00 O
|
| 560 |
+
ATOM 559 N ARG A 71 -26.323 0.692 -1.913 1.00 0.00 N
|
| 561 |
+
ATOM 560 CA ARG A 71 -26.971 1.356 -0.786 1.00 0.00 C
|
| 562 |
+
ATOM 561 C ARG A 71 -26.021 1.469 0.402 1.00 0.00 C
|
| 563 |
+
ATOM 562 CB ARG A 71 -28.237 0.603 -0.374 1.00 0.00 C
|
| 564 |
+
ATOM 563 O ARG A 71 -25.403 0.482 0.807 1.00 0.00 O
|
| 565 |
+
ATOM 564 CG ARG A 71 -29.008 1.266 0.757 1.00 0.00 C
|
| 566 |
+
ATOM 565 CD ARG A 71 -30.289 0.511 1.084 1.00 0.00 C
|
| 567 |
+
ATOM 566 NE ARG A 71 -30.968 1.081 2.244 1.00 0.00 N
|
| 568 |
+
ATOM 567 NH1 ARG A 71 -32.612 -0.539 2.337 1.00 0.00 N
|
| 569 |
+
ATOM 568 NH2 ARG A 71 -32.594 1.170 3.865 1.00 0.00 N
|
| 570 |
+
ATOM 569 CZ ARG A 71 -32.057 0.570 2.813 1.00 0.00 C
|
| 571 |
+
ATOM 570 N GLU A 72 -25.965 2.592 1.012 1.00 0.00 N
|
| 572 |
+
ATOM 571 CA GLU A 72 -25.148 2.817 2.202 1.00 0.00 C
|
| 573 |
+
ATOM 572 C GLU A 72 -25.773 2.165 3.431 1.00 0.00 C
|
| 574 |
+
ATOM 573 CB GLU A 72 -24.952 4.316 2.443 1.00 0.00 C
|
| 575 |
+
ATOM 574 O GLU A 72 -26.985 2.258 3.642 1.00 0.00 O
|
| 576 |
+
ATOM 575 CG GLU A 72 -24.098 5.002 1.387 1.00 0.00 C
|
| 577 |
+
ATOM 576 CD GLU A 72 -23.775 6.449 1.724 1.00 0.00 C
|
| 578 |
+
ATOM 577 OE1 GLU A 72 -22.886 7.041 1.070 1.00 0.00 O
|
| 579 |
+
ATOM 578 OE2 GLU A 72 -24.416 6.995 2.649 1.00 0.00 O
|
| 580 |
+
ATOM 579 N GLU A 73 -25.014 1.542 4.233 1.00 0.00 N
|
| 581 |
+
ATOM 580 CA GLU A 73 -25.310 1.207 5.623 1.00 0.00 C
|
| 582 |
+
ATOM 581 C GLU A 73 -24.626 2.176 6.582 1.00 0.00 C
|
| 583 |
+
ATOM 582 CB GLU A 73 -24.883 -0.231 5.932 1.00 0.00 C
|
| 584 |
+
ATOM 583 O GLU A 73 -23.446 2.493 6.415 1.00 0.00 O
|
| 585 |
+
ATOM 584 CG GLU A 73 -25.669 -1.285 5.166 1.00 0.00 C
|
| 586 |
+
ATOM 585 CD GLU A 73 -25.200 -2.704 5.445 1.00 0.00 C
|
| 587 |
+
ATOM 586 OE1 GLU A 73 -25.208 -3.540 4.514 1.00 0.00 O
|
| 588 |
+
ATOM 587 OE2 GLU A 73 -24.820 -2.981 6.605 1.00 0.00 O
|
| 589 |
+
ATOM 588 N ARG A 74 -25.266 2.738 7.540 1.00 0.00 N
|
| 590 |
+
ATOM 589 CA ARG A 74 -24.784 3.818 8.395 1.00 0.00 C
|
| 591 |
+
ATOM 590 C ARG A 74 -24.884 3.437 9.867 1.00 0.00 C
|
| 592 |
+
ATOM 591 CB ARG A 74 -25.570 5.104 8.131 1.00 0.00 C
|
| 593 |
+
ATOM 592 O ARG A 74 -25.929 2.969 10.323 1.00 0.00 O
|
| 594 |
+
ATOM 593 CG ARG A 74 -25.388 5.662 6.729 1.00 0.00 C
|
| 595 |
+
ATOM 594 CD ARG A 74 -26.169 6.954 6.529 1.00 0.00 C
|
| 596 |
+
ATOM 595 NE ARG A 74 -25.745 7.659 5.323 1.00 0.00 N
|
| 597 |
+
ATOM 596 NH1 ARG A 74 -25.473 9.703 6.365 1.00 0.00 N
|
| 598 |
+
ATOM 597 NH2 ARG A 74 -25.052 9.489 4.121 1.00 0.00 N
|
| 599 |
+
ATOM 598 CZ ARG A 74 -25.425 8.949 5.272 1.00 0.00 C
|
| 600 |
+
ATOM 599 N GLN A 75 -23.844 3.627 10.502 1.00 0.00 N
|
| 601 |
+
ATOM 600 CA GLN A 75 -23.746 3.387 11.937 1.00 0.00 C
|
| 602 |
+
ATOM 601 C GLN A 75 -23.524 4.690 12.699 1.00 0.00 C
|
| 603 |
+
ATOM 602 CB GLN A 75 -22.615 2.402 12.242 1.00 0.00 C
|
| 604 |
+
ATOM 603 O GLN A 75 -22.653 5.485 12.340 1.00 0.00 O
|
| 605 |
+
ATOM 604 CG GLN A 75 -22.998 1.315 13.236 1.00 0.00 C
|
| 606 |
+
ATOM 605 CD GLN A 75 -24.442 0.871 13.095 1.00 0.00 C
|
| 607 |
+
ATOM 606 NE2 GLN A 75 -24.842 -0.110 13.897 1.00 0.00 N
|
| 608 |
+
ATOM 607 OE1 GLN A 75 -25.191 1.406 12.270 1.00 0.00 O
|
| 609 |
+
ATOM 608 N SER A 76 -24.256 4.875 13.865 1.00 0.00 N
|
| 610 |
+
ATOM 609 CA SER A 76 -24.167 6.102 14.651 1.00 0.00 C
|
| 611 |
+
ATOM 610 C SER A 76 -23.134 5.971 15.765 1.00 0.00 C
|
| 612 |
+
ATOM 611 CB SER A 76 -25.530 6.456 15.247 1.00 0.00 C
|
| 613 |
+
ATOM 612 O SER A 76 -22.618 6.974 16.262 1.00 0.00 O
|
| 614 |
+
ATOM 613 OG SER A 76 -26.053 5.367 15.988 1.00 0.00 O
|
| 615 |
+
ATOM 614 N VAL A 77 -22.926 4.732 16.190 1.00 0.00 N
|
| 616 |
+
ATOM 615 CA VAL A 77 -21.836 4.512 17.135 1.00 0.00 C
|
| 617 |
+
ATOM 616 C VAL A 77 -20.502 4.855 16.473 1.00 0.00 C
|
| 618 |
+
ATOM 617 CB VAL A 77 -21.816 3.055 17.649 1.00 0.00 C
|
| 619 |
+
ATOM 618 O VAL A 77 -20.145 4.275 15.445 1.00 0.00 O
|
| 620 |
+
ATOM 619 CG1 VAL A 77 -20.682 2.851 18.651 1.00 0.00 C
|
| 621 |
+
ATOM 620 CG2 VAL A 77 -23.161 2.696 18.279 1.00 0.00 C
|
| 622 |
+
ATOM 621 N PHE A 78 -19.726 5.782 17.053 1.00 0.00 N
|
| 623 |
+
ATOM 622 CA PHE A 78 -18.523 6.347 16.454 1.00 0.00 C
|
| 624 |
+
ATOM 623 C PHE A 78 -17.348 6.265 17.420 1.00 0.00 C
|
| 625 |
+
ATOM 624 CB PHE A 78 -18.761 7.803 16.039 1.00 0.00 C
|
| 626 |
+
ATOM 625 O PHE A 78 -17.135 7.171 18.228 1.00 0.00 O
|
| 627 |
+
ATOM 626 CG PHE A 78 -17.726 8.338 15.087 1.00 0.00 C
|
| 628 |
+
ATOM 627 CD1 PHE A 78 -16.619 9.032 15.560 1.00 0.00 C
|
| 629 |
+
ATOM 628 CD2 PHE A 78 -17.861 8.148 13.718 1.00 0.00 C
|
| 630 |
+
ATOM 629 CE1 PHE A 78 -15.660 9.529 14.680 1.00 0.00 C
|
| 631 |
+
ATOM 630 CE2 PHE A 78 -16.907 8.641 12.833 1.00 0.00 C
|
| 632 |
+
ATOM 631 CZ PHE A 78 -15.807 9.333 13.316 1.00 0.00 C
|
| 633 |
+
ATOM 632 N PRO A 79 -16.516 5.297 17.371 1.00 0.00 N
|
| 634 |
+
ATOM 633 CA PRO A 79 -15.538 4.992 18.417 1.00 0.00 C
|
| 635 |
+
ATOM 634 C PRO A 79 -14.215 5.730 18.223 1.00 0.00 C
|
| 636 |
+
ATOM 635 CB PRO A 79 -15.342 3.478 18.286 1.00 0.00 C
|
| 637 |
+
ATOM 636 O PRO A 79 -13.291 5.572 19.026 1.00 0.00 O
|
| 638 |
+
ATOM 637 CG PRO A 79 -15.538 3.193 16.833 1.00 0.00 C
|
| 639 |
+
ATOM 638 CD PRO A 79 -16.626 4.089 16.313 1.00 0.00 C
|
| 640 |
+
ATOM 639 N PHE A 80 -14.036 6.638 17.190 1.00 0.00 N
|
| 641 |
+
ATOM 640 CA PHE A 80 -12.790 7.327 16.874 1.00 0.00 C
|
| 642 |
+
ATOM 641 C PHE A 80 -12.758 8.709 17.518 1.00 0.00 C
|
| 643 |
+
ATOM 642 CB PHE A 80 -12.610 7.450 15.358 1.00 0.00 C
|
| 644 |
+
ATOM 643 O PHE A 80 -13.776 9.403 17.557 1.00 0.00 O
|
| 645 |
+
ATOM 644 CG PHE A 80 -12.598 6.127 14.640 1.00 0.00 C
|
| 646 |
+
ATOM 645 CD1 PHE A 80 -11.437 5.367 14.575 1.00 0.00 C
|
| 647 |
+
ATOM 646 CD2 PHE A 80 -13.749 5.646 14.028 1.00 0.00 C
|
| 648 |
+
ATOM 647 CE1 PHE A 80 -11.423 4.143 13.911 1.00 0.00 C
|
| 649 |
+
ATOM 648 CE2 PHE A 80 -13.741 4.423 13.362 1.00 0.00 C
|
| 650 |
+
ATOM 649 CZ PHE A 80 -12.577 3.674 13.304 1.00 0.00 C
|
| 651 |
+
ATOM 650 N GLU A 81 -11.650 9.071 17.998 1.00 0.00 N
|
| 652 |
+
ATOM 651 CA GLU A 81 -11.428 10.393 18.577 1.00 0.00 C
|
| 653 |
+
ATOM 652 C GLU A 81 -10.198 11.061 17.969 1.00 0.00 C
|
| 654 |
+
ATOM 653 CB GLU A 81 -11.278 10.297 20.097 1.00 0.00 C
|
| 655 |
+
ATOM 654 O GLU A 81 -9.133 10.448 17.879 1.00 0.00 O
|
| 656 |
+
ATOM 655 CG GLU A 81 -12.578 9.986 20.824 1.00 0.00 C
|
| 657 |
+
ATOM 656 CD GLU A 81 -12.412 9.884 22.333 1.00 0.00 C
|
| 658 |
+
ATOM 657 OE1 GLU A 81 -12.728 8.818 22.907 1.00 0.00 O
|
| 659 |
+
ATOM 658 OE2 GLU A 81 -11.963 10.880 22.944 1.00 0.00 O
|
| 660 |
+
ATOM 659 N SER A 82 -10.317 12.290 17.578 1.00 0.00 N
|
| 661 |
+
ATOM 660 CA SER A 82 -9.216 13.049 16.993 1.00 0.00 C
|
| 662 |
+
ATOM 661 C SER A 82 -8.035 13.139 17.952 1.00 0.00 C
|
| 663 |
+
ATOM 662 CB SER A 82 -9.680 14.454 16.608 1.00 0.00 C
|
| 664 |
+
ATOM 663 O SER A 82 -8.216 13.375 19.148 1.00 0.00 O
|
| 665 |
+
ATOM 664 OG SER A 82 -10.653 14.400 15.579 1.00 0.00 O
|
| 666 |
+
ATOM 665 N GLY A 83 -6.937 12.898 17.362 1.00 0.00 N
|
| 667 |
+
ATOM 666 CA GLY A 83 -5.701 12.973 18.124 1.00 0.00 C
|
| 668 |
+
ATOM 667 C GLY A 83 -5.426 11.724 18.940 1.00 0.00 C
|
| 669 |
+
ATOM 668 O GLY A 83 -4.421 11.647 19.648 1.00 0.00 O
|
| 670 |
+
ATOM 669 N LYS A 84 -6.251 10.704 18.912 1.00 0.00 N
|
| 671 |
+
ATOM 670 CA LYS A 84 -6.102 9.509 19.738 1.00 0.00 C
|
| 672 |
+
ATOM 671 C LYS A 84 -5.718 8.300 18.891 1.00 0.00 C
|
| 673 |
+
ATOM 672 CB LYS A 84 -7.394 9.223 20.505 1.00 0.00 C
|
| 674 |
+
ATOM 673 O LYS A 84 -6.110 8.202 17.726 1.00 0.00 O
|
| 675 |
+
ATOM 674 CG LYS A 84 -7.781 10.311 21.495 1.00 0.00 C
|
| 676 |
+
ATOM 675 CD LYS A 84 -6.801 10.382 22.659 1.00 0.00 C
|
| 677 |
+
ATOM 676 CE LYS A 84 -7.250 11.389 23.708 1.00 0.00 C
|
| 678 |
+
ATOM 677 NZ LYS A 84 -6.326 11.417 24.882 1.00 0.00 N
|
| 679 |
+
ATOM 678 N PRO A 85 -4.922 7.394 19.526 1.00 0.00 N
|
| 680 |
+
ATOM 679 CA PRO A 85 -4.649 6.121 18.857 1.00 0.00 C
|
| 681 |
+
ATOM 680 C PRO A 85 -5.899 5.262 18.687 1.00 0.00 C
|
| 682 |
+
ATOM 681 CB PRO A 85 -3.641 5.442 19.788 1.00 0.00 C
|
| 683 |
+
ATOM 682 O PRO A 85 -6.853 5.396 19.460 1.00 0.00 O
|
| 684 |
+
ATOM 683 CG PRO A 85 -3.946 5.991 21.145 1.00 0.00 C
|
| 685 |
+
ATOM 684 CD PRO A 85 -4.429 7.404 20.990 1.00 0.00 C
|
| 686 |
+
ATOM 685 N PHE A 86 -5.888 4.434 17.661 1.00 0.00 N
|
| 687 |
+
ATOM 686 CA PHE A 86 -6.951 3.460 17.444 1.00 0.00 C
|
| 688 |
+
ATOM 687 C PHE A 86 -6.379 2.131 16.966 1.00 0.00 C
|
| 689 |
+
ATOM 688 CB PHE A 86 -7.967 3.990 16.427 1.00 0.00 C
|
| 690 |
+
ATOM 689 O PHE A 86 -5.283 2.087 16.405 1.00 0.00 O
|
| 691 |
+
ATOM 690 CG PHE A 86 -7.417 4.121 15.032 1.00 0.00 C
|
| 692 |
+
ATOM 691 CD1 PHE A 86 -6.972 5.349 14.557 1.00 0.00 C
|
| 693 |
+
ATOM 692 CD2 PHE A 86 -7.346 3.015 14.195 1.00 0.00 C
|
| 694 |
+
ATOM 693 CE1 PHE A 86 -6.463 5.472 13.267 1.00 0.00 C
|
| 695 |
+
ATOM 694 CE2 PHE A 86 -6.839 3.131 12.903 1.00 0.00 C
|
| 696 |
+
ATOM 695 CZ PHE A 86 -6.399 4.360 12.441 1.00 0.00 C
|
| 697 |
+
ATOM 696 N LYS A 87 -7.068 1.065 17.265 1.00 0.00 N
|
| 698 |
+
ATOM 697 CA LYS A 87 -6.912 -0.269 16.690 1.00 0.00 C
|
| 699 |
+
ATOM 698 C LYS A 87 -8.181 -0.708 15.966 1.00 0.00 C
|
| 700 |
+
ATOM 699 CB LYS A 87 -6.551 -1.283 17.777 1.00 0.00 C
|
| 701 |
+
ATOM 700 O LYS A 87 -9.244 -0.821 16.580 1.00 0.00 O
|
| 702 |
+
ATOM 701 CG LYS A 87 -6.376 -2.704 17.264 1.00 0.00 C
|
| 703 |
+
ATOM 702 CD LYS A 87 -5.889 -3.640 18.363 1.00 0.00 C
|
| 704 |
+
ATOM 703 CE LYS A 87 -7.051 -4.320 19.075 1.00 0.00 C
|
| 705 |
+
ATOM 704 NZ LYS A 87 -6.576 -5.325 20.073 1.00 0.00 N
|
| 706 |
+
ATOM 705 N ILE A 88 -8.125 -0.901 14.626 1.00 0.00 N
|
| 707 |
+
ATOM 706 CA ILE A 88 -9.205 -1.518 13.863 1.00 0.00 C
|
| 708 |
+
ATOM 707 C ILE A 88 -8.867 -2.980 13.579 1.00 0.00 C
|
| 709 |
+
ATOM 708 CB ILE A 88 -9.466 -0.761 12.542 1.00 0.00 C
|
| 710 |
+
ATOM 709 O ILE A 88 -7.751 -3.295 13.160 1.00 0.00 O
|
| 711 |
+
ATOM 710 CG1 ILE A 88 -9.795 0.709 12.824 1.00 0.00 C
|
| 712 |
+
ATOM 711 CG2 ILE A 88 -10.593 -1.431 11.751 1.00 0.00 C
|
| 713 |
+
ATOM 712 CD1 ILE A 88 -9.768 1.598 11.589 1.00 0.00 C
|
| 714 |
+
ATOM 713 N GLN A 89 -9.814 -3.858 13.813 1.00 0.00 N
|
| 715 |
+
ATOM 714 CA GLN A 89 -9.741 -5.258 13.406 1.00 0.00 C
|
| 716 |
+
ATOM 715 C GLN A 89 -10.903 -5.625 12.486 1.00 0.00 C
|
| 717 |
+
ATOM 716 CB GLN A 89 -9.733 -6.173 14.632 1.00 0.00 C
|
| 718 |
+
ATOM 717 O GLN A 89 -12.062 -5.355 12.805 1.00 0.00 O
|
| 719 |
+
ATOM 718 CG GLN A 89 -8.485 -6.035 15.494 1.00 0.00 C
|
| 720 |
+
ATOM 719 CD GLN A 89 -8.527 -6.911 16.731 1.00 0.00 C
|
| 721 |
+
ATOM 720 NE2 GLN A 89 -7.690 -7.944 16.755 1.00 0.00 N
|
| 722 |
+
ATOM 721 OE1 GLN A 89 -9.304 -6.663 17.659 1.00 0.00 O
|
| 723 |
+
ATOM 722 N VAL A 90 -10.587 -6.189 11.315 1.00 0.00 N
|
| 724 |
+
ATOM 723 CA VAL A 90 -11.589 -6.708 10.388 1.00 0.00 C
|
| 725 |
+
ATOM 724 C VAL A 90 -11.425 -8.219 10.244 1.00 0.00 C
|
| 726 |
+
ATOM 725 CB VAL A 90 -11.488 -6.027 9.005 1.00 0.00 C
|
| 727 |
+
ATOM 726 O VAL A 90 -10.416 -8.693 9.718 1.00 0.00 O
|
| 728 |
+
ATOM 727 CG1 VAL A 90 -12.626 -6.485 8.094 1.00 0.00 C
|
| 729 |
+
ATOM 728 CG2 VAL A 90 -11.502 -4.507 9.156 1.00 0.00 C
|
| 730 |
+
ATOM 729 N LEU A 91 -12.369 -8.966 10.754 1.00 0.00 N
|
| 731 |
+
ATOM 730 CA LEU A 91 -12.397 -10.416 10.596 1.00 0.00 C
|
| 732 |
+
ATOM 731 C LEU A 91 -13.235 -10.815 9.386 1.00 0.00 C
|
| 733 |
+
ATOM 732 CB LEU A 91 -12.950 -11.083 11.857 1.00 0.00 C
|
| 734 |
+
ATOM 733 O LEU A 91 -14.398 -10.422 9.274 1.00 0.00 O
|
| 735 |
+
ATOM 734 CG LEU A 91 -13.038 -12.609 11.835 1.00 0.00 C
|
| 736 |
+
ATOM 735 CD1 LEU A 91 -11.647 -13.218 11.692 1.00 0.00 C
|
| 737 |
+
ATOM 736 CD2 LEU A 91 -13.726 -13.125 13.095 1.00 0.00 C
|
| 738 |
+
ATOM 737 N VAL A 92 -12.647 -11.629 8.521 1.00 0.00 N
|
| 739 |
+
ATOM 738 CA VAL A 92 -13.368 -12.179 7.378 1.00 0.00 C
|
| 740 |
+
ATOM 739 C VAL A 92 -14.143 -13.423 7.806 1.00 0.00 C
|
| 741 |
+
ATOM 740 CB VAL A 92 -12.409 -12.521 6.215 1.00 0.00 C
|
| 742 |
+
ATOM 741 O VAL A 92 -13.550 -14.404 8.261 1.00 0.00 O
|
| 743 |
+
ATOM 742 CG1 VAL A 92 -13.193 -12.991 4.991 1.00 0.00 C
|
| 744 |
+
ATOM 743 CG2 VAL A 92 -11.542 -11.313 5.866 1.00 0.00 C
|
| 745 |
+
ATOM 744 N GLU A 93 -15.444 -13.347 7.666 1.00 0.00 N
|
| 746 |
+
ATOM 745 CA GLU A 93 -16.329 -14.490 7.870 1.00 0.00 C
|
| 747 |
+
ATOM 746 C GLU A 93 -16.918 -14.975 6.549 1.00 0.00 C
|
| 748 |
+
ATOM 747 CB GLU A 93 -17.452 -14.132 8.847 1.00 0.00 C
|
| 749 |
+
ATOM 748 O GLU A 93 -16.814 -14.292 5.528 1.00 0.00 O
|
| 750 |
+
ATOM 749 CG GLU A 93 -16.965 -13.798 10.249 1.00 0.00 C
|
| 751 |
+
ATOM 750 CD GLU A 93 -16.530 -15.021 11.041 1.00 0.00 C
|
| 752 |
+
ATOM 751 OE1 GLU A 93 -16.158 -14.875 12.227 1.00 0.00 O
|
| 753 |
+
ATOM 752 OE2 GLU A 93 -16.560 -16.133 10.470 1.00 0.00 O
|
| 754 |
+
ATOM 753 N PRO A 94 -17.500 -16.179 6.484 1.00 0.00 N
|
| 755 |
+
ATOM 754 CA PRO A 94 -17.998 -16.736 5.224 1.00 0.00 C
|
| 756 |
+
ATOM 755 C PRO A 94 -19.053 -15.850 4.564 1.00 0.00 C
|
| 757 |
+
ATOM 756 CB PRO A 94 -18.599 -18.079 5.646 1.00 0.00 C
|
| 758 |
+
ATOM 757 O PRO A 94 -19.162 -15.826 3.336 1.00 0.00 O
|
| 759 |
+
ATOM 758 CG PRO A 94 -17.795 -18.502 6.831 1.00 0.00 C
|
| 760 |
+
ATOM 759 CD PRO A 94 -17.468 -17.284 7.646 1.00 0.00 C
|
| 761 |
+
ATOM 760 N ASP A 95 -19.769 -15.067 5.408 1.00 0.00 N
|
| 762 |
+
ATOM 761 CA ASP A 95 -20.914 -14.365 4.836 1.00 0.00 C
|
| 763 |
+
ATOM 762 C ASP A 95 -20.863 -12.874 5.163 1.00 0.00 C
|
| 764 |
+
ATOM 763 CB ASP A 95 -22.224 -14.970 5.348 1.00 0.00 C
|
| 765 |
+
ATOM 764 O ASP A 95 -21.688 -12.098 4.678 1.00 0.00 O
|
| 766 |
+
ATOM 765 CG ASP A 95 -22.322 -14.979 6.863 1.00 0.00 C
|
| 767 |
+
ATOM 766 OD1 ASP A 95 -21.328 -14.640 7.540 1.00 0.00 O
|
| 768 |
+
ATOM 767 OD2 ASP A 95 -23.403 -15.328 7.383 1.00 0.00 O
|
| 769 |
+
ATOM 768 N HIS A 96 -19.965 -12.416 5.969 1.00 0.00 N
|
| 770 |
+
ATOM 769 CA HIS A 96 -19.872 -11.006 6.333 1.00 0.00 C
|
| 771 |
+
ATOM 770 C HIS A 96 -18.450 -10.632 6.732 1.00 0.00 C
|
| 772 |
+
ATOM 771 CB HIS A 96 -20.840 -10.683 7.473 1.00 0.00 C
|
| 773 |
+
ATOM 772 O HIS A 96 -17.622 -11.508 6.990 1.00 0.00 O
|
| 774 |
+
ATOM 773 CG HIS A 96 -20.551 -11.432 8.735 1.00 0.00 C
|
| 775 |
+
ATOM 774 CD2 HIS A 96 -19.863 -11.074 9.843 1.00 0.00 C
|
| 776 |
+
ATOM 775 ND1 HIS A 96 -20.993 -12.719 8.954 1.00 0.00 N
|
| 777 |
+
ATOM 776 CE1 HIS A 96 -20.587 -13.120 10.146 1.00 0.00 C
|
| 778 |
+
ATOM 777 NE2 HIS A 96 -19.899 -12.141 10.707 1.00 0.00 N
|
| 779 |
+
ATOM 778 N PHE A 97 -18.146 -9.320 6.666 1.00 0.00 N
|
| 780 |
+
ATOM 779 CA PHE A 97 -17.048 -8.736 7.429 1.00 0.00 C
|
| 781 |
+
ATOM 780 C PHE A 97 -17.505 -8.359 8.833 1.00 0.00 C
|
| 782 |
+
ATOM 781 CB PHE A 97 -16.488 -7.504 6.712 1.00 0.00 C
|
| 783 |
+
ATOM 782 O PHE A 97 -18.558 -7.741 9.005 1.00 0.00 O
|
| 784 |
+
ATOM 783 CG PHE A 97 -15.837 -7.814 5.391 1.00 0.00 C
|
| 785 |
+
ATOM 784 CD1 PHE A 97 -14.605 -8.454 5.340 1.00 0.00 C
|
| 786 |
+
ATOM 785 CD2 PHE A 97 -16.460 -7.466 4.198 1.00 0.00 C
|
| 787 |
+
ATOM 786 CE1 PHE A 97 -14.001 -8.742 4.119 1.00 0.00 C
|
| 788 |
+
ATOM 787 CE2 PHE A 97 -15.861 -7.751 2.974 1.00 0.00 C
|
| 789 |
+
ATOM 788 CZ PHE A 97 -14.632 -8.389 2.936 1.00 0.00 C
|
| 790 |
+
ATOM 789 N LYS A 98 -16.689 -8.739 9.830 1.00 0.00 N
|
| 791 |
+
ATOM 790 CA LYS A 98 -16.899 -8.296 11.205 1.00 0.00 C
|
| 792 |
+
ATOM 791 C LYS A 98 -15.847 -7.269 11.619 1.00 0.00 C
|
| 793 |
+
ATOM 792 CB LYS A 98 -16.873 -9.487 12.163 1.00 0.00 C
|
| 794 |
+
ATOM 793 O LYS A 98 -14.646 -7.527 11.515 1.00 0.00 O
|
| 795 |
+
ATOM 794 CG LYS A 98 -17.484 -9.199 13.527 1.00 0.00 C
|
| 796 |
+
ATOM 795 CD LYS A 98 -17.467 -10.434 14.419 1.00 0.00 C
|
| 797 |
+
ATOM 796 CE LYS A 98 -18.501 -10.333 15.533 1.00 0.00 C
|
| 798 |
+
ATOM 797 NZ LYS A 98 -18.565 -11.586 16.344 1.00 0.00 N
|
| 799 |
+
ATOM 798 N VAL A 99 -16.339 -6.062 12.106 1.00 0.00 N
|
| 800 |
+
ATOM 799 CA VAL A 99 -15.426 -4.980 12.460 1.00 0.00 C
|
| 801 |
+
ATOM 800 C VAL A 99 -15.465 -4.743 13.968 1.00 0.00 C
|
| 802 |
+
ATOM 801 CB VAL A 99 -15.772 -3.677 11.707 1.00 0.00 C
|
| 803 |
+
ATOM 802 O VAL A 99 -16.542 -4.631 14.558 1.00 0.00 O
|
| 804 |
+
ATOM 803 CG1 VAL A 99 -14.756 -2.582 12.026 1.00 0.00 C
|
| 805 |
+
ATOM 804 CG2 VAL A 99 -15.832 -3.931 10.201 1.00 0.00 C
|
| 806 |
+
ATOM 805 N ALA A 100 -14.288 -4.699 14.597 1.00 0.00 N
|
| 807 |
+
ATOM 806 CA ALA A 100 -14.081 -4.216 15.960 1.00 0.00 C
|
| 808 |
+
ATOM 807 C ALA A 100 -13.143 -3.013 15.979 1.00 0.00 C
|
| 809 |
+
ATOM 808 CB ALA A 100 -13.527 -5.333 16.840 1.00 0.00 C
|
| 810 |
+
ATOM 809 O ALA A 100 -12.210 -2.932 15.176 1.00 0.00 O
|
| 811 |
+
ATOM 810 N VAL A 101 -13.405 -2.091 16.831 1.00 0.00 N
|
| 812 |
+
ATOM 811 CA VAL A 101 -12.527 -0.952 17.083 1.00 0.00 C
|
| 813 |
+
ATOM 812 C VAL A 101 -12.180 -0.884 18.568 1.00 0.00 C
|
| 814 |
+
ATOM 813 CB VAL A 101 -13.175 0.375 16.625 1.00 0.00 C
|
| 815 |
+
ATOM 814 O VAL A 101 -13.068 -0.944 19.422 1.00 0.00 O
|
| 816 |
+
ATOM 815 CG1 VAL A 101 -12.235 1.551 16.881 1.00 0.00 C
|
| 817 |
+
ATOM 816 CG2 VAL A 101 -13.554 0.301 15.146 1.00 0.00 C
|
| 818 |
+
ATOM 817 N ASN A 102 -10.863 -0.857 18.827 1.00 0.00 N
|
| 819 |
+
ATOM 818 CA ASN A 102 -10.324 -0.841 20.182 1.00 0.00 C
|
| 820 |
+
ATOM 819 C ASN A 102 -10.864 -2.001 21.014 1.00 0.00 C
|
| 821 |
+
ATOM 820 CB ASN A 102 -10.630 0.491 20.868 1.00 0.00 C
|
| 822 |
+
ATOM 821 O ASN A 102 -11.366 -1.797 22.120 1.00 0.00 O
|
| 823 |
+
ATOM 822 CG ASN A 102 -10.024 1.675 20.142 1.00 0.00 C
|
| 824 |
+
ATOM 823 ND2 ASN A 102 -10.662 2.834 20.259 1.00 0.00 N
|
| 825 |
+
ATOM 824 OD1 ASN A 102 -8.990 1.550 19.479 1.00 0.00 O
|
| 826 |
+
ATOM 825 N ASP A 103 -10.897 -3.150 20.347 1.00 0.00 N
|
| 827 |
+
ATOM 826 CA ASP A 103 -11.213 -4.466 20.894 1.00 0.00 C
|
| 828 |
+
ATOM 827 C ASP A 103 -12.698 -4.579 21.232 1.00 0.00 C
|
| 829 |
+
ATOM 828 CB ASP A 103 -10.367 -4.747 22.137 1.00 0.00 C
|
| 830 |
+
ATOM 829 O ASP A 103 -13.125 -5.552 21.857 1.00 0.00 O
|
| 831 |
+
ATOM 830 CG ASP A 103 -8.874 -4.673 21.869 1.00 0.00 C
|
| 832 |
+
ATOM 831 OD1 ASP A 103 -8.413 -5.209 20.839 1.00 0.00 O
|
| 833 |
+
ATOM 832 OD2 ASP A 103 -8.153 -4.076 22.698 1.00 0.00 O
|
| 834 |
+
ATOM 833 N ALA A 104 -13.570 -3.636 20.823 1.00 0.00 N
|
| 835 |
+
ATOM 834 CA ALA A 104 -15.024 -3.682 20.951 1.00 0.00 C
|
| 836 |
+
ATOM 835 C ALA A 104 -15.687 -3.927 19.598 1.00 0.00 C
|
| 837 |
+
ATOM 836 CB ALA A 104 -15.546 -2.387 21.569 1.00 0.00 C
|
| 838 |
+
ATOM 837 O ALA A 104 -15.347 -3.277 18.608 1.00 0.00 O
|
| 839 |
+
ATOM 838 N HIS A 105 -16.665 -4.861 19.633 1.00 0.00 N
|
| 840 |
+
ATOM 839 CA HIS A 105 -17.442 -5.085 18.419 1.00 0.00 C
|
| 841 |
+
ATOM 840 C HIS A 105 -18.157 -3.812 17.979 1.00 0.00 C
|
| 842 |
+
ATOM 841 CB HIS A 105 -18.457 -6.209 18.633 1.00 0.00 C
|
| 843 |
+
ATOM 842 O HIS A 105 -18.800 -3.143 18.792 1.00 0.00 O
|
| 844 |
+
ATOM 843 CG HIS A 105 -19.362 -6.432 17.463 1.00 0.00 C
|
| 845 |
+
ATOM 844 CD2 HIS A 105 -20.669 -6.130 17.280 1.00 0.00 C
|
| 846 |
+
ATOM 845 ND1 HIS A 105 -18.939 -7.038 16.300 1.00 0.00 N
|
| 847 |
+
ATOM 846 CE1 HIS A 105 -19.950 -7.099 15.450 1.00 0.00 C
|
| 848 |
+
ATOM 847 NE2 HIS A 105 -21.011 -6.555 16.019 1.00 0.00 N
|
| 849 |
+
ATOM 848 N LEU A 106 -18.044 -3.517 16.629 1.00 0.00 N
|
| 850 |
+
ATOM 849 CA LEU A 106 -18.661 -2.298 16.116 1.00 0.00 C
|
| 851 |
+
ATOM 850 C LEU A 106 -19.800 -2.628 15.158 1.00 0.00 C
|
| 852 |
+
ATOM 851 CB LEU A 106 -17.619 -1.427 15.409 1.00 0.00 C
|
| 853 |
+
ATOM 852 O LEU A 106 -20.922 -2.145 15.332 1.00 0.00 O
|
| 854 |
+
ATOM 853 CG LEU A 106 -18.127 -0.112 14.815 1.00 0.00 C
|
| 855 |
+
ATOM 854 CD1 LEU A 106 -18.642 0.805 15.919 1.00 0.00 C
|
| 856 |
+
ATOM 855 CD2 LEU A 106 -17.026 0.572 14.012 1.00 0.00 C
|
| 857 |
+
ATOM 856 N LEU A 107 -19.488 -3.468 14.120 1.00 0.00 N
|
| 858 |
+
ATOM 857 CA LEU A 107 -20.517 -3.768 13.130 1.00 0.00 C
|
| 859 |
+
ATOM 858 C LEU A 107 -20.193 -5.059 12.387 1.00 0.00 C
|
| 860 |
+
ATOM 859 CB LEU A 107 -20.657 -2.614 12.135 1.00 0.00 C
|
| 861 |
+
ATOM 860 O LEU A 107 -19.084 -5.586 12.503 1.00 0.00 O
|
| 862 |
+
ATOM 861 CG LEU A 107 -19.420 -2.286 11.298 1.00 0.00 C
|
| 863 |
+
ATOM 862 CD1 LEU A 107 -19.324 -3.225 10.101 1.00 0.00 C
|
| 864 |
+
ATOM 863 CD2 LEU A 107 -19.453 -0.831 10.841 1.00 0.00 C
|
| 865 |
+
ATOM 864 N GLN A 108 -21.221 -5.581 11.691 1.00 0.00 N
|
| 866 |
+
ATOM 865 CA GLN A 108 -21.084 -6.596 10.653 1.00 0.00 C
|
| 867 |
+
ATOM 866 C GLN A 108 -21.565 -6.071 9.303 1.00 0.00 C
|
| 868 |
+
ATOM 867 CB GLN A 108 -21.860 -7.859 11.030 1.00 0.00 C
|
| 869 |
+
ATOM 868 O GLN A 108 -22.567 -5.358 9.230 1.00 0.00 O
|
| 870 |
+
ATOM 869 CG GLN A 108 -21.308 -8.577 12.255 1.00 0.00 C
|
| 871 |
+
ATOM 870 CD GLN A 108 -22.126 -9.796 12.639 1.00 0.00 C
|
| 872 |
+
ATOM 871 NE2 GLN A 108 -21.787 -10.405 13.771 1.00 0.00 N
|
| 873 |
+
ATOM 872 OE1 GLN A 108 -23.056 -10.186 11.926 1.00 0.00 O
|
| 874 |
+
ATOM 873 N TYR A 109 -20.838 -6.360 8.292 1.00 0.00 N
|
| 875 |
+
ATOM 874 CA TYR A 109 -21.220 -6.003 6.930 1.00 0.00 C
|
| 876 |
+
ATOM 875 C TYR A 109 -21.370 -7.246 6.062 1.00 0.00 C
|
| 877 |
+
ATOM 876 CB TYR A 109 -20.187 -5.055 6.313 1.00 0.00 C
|
| 878 |
+
ATOM 877 O TYR A 109 -20.378 -7.898 5.724 1.00 0.00 O
|
| 879 |
+
ATOM 878 CG TYR A 109 -20.575 -4.540 4.950 1.00 0.00 C
|
| 880 |
+
ATOM 879 CD1 TYR A 109 -20.103 -5.151 3.791 1.00 0.00 C
|
| 881 |
+
ATOM 880 CD2 TYR A 109 -21.415 -3.438 4.816 1.00 0.00 C
|
| 882 |
+
ATOM 881 CE1 TYR A 109 -20.457 -4.677 2.531 1.00 0.00 C
|
| 883 |
+
ATOM 882 CE2 TYR A 109 -21.776 -2.956 3.562 1.00 0.00 C
|
| 884 |
+
ATOM 883 OH TYR A 109 -21.646 -3.109 1.183 1.00 0.00 O
|
| 885 |
+
ATOM 884 CZ TYR A 109 -21.293 -3.581 2.428 1.00 0.00 C
|
| 886 |
+
ATOM 885 N ASN A 110 -22.636 -7.558 5.657 1.00 0.00 N
|
| 887 |
+
ATOM 886 CA ASN A 110 -22.894 -8.742 4.843 1.00 0.00 C
|
| 888 |
+
ATOM 887 C ASN A 110 -22.273 -8.613 3.456 1.00 0.00 C
|
| 889 |
+
ATOM 888 CB ASN A 110 -24.398 -8.999 4.731 1.00 0.00 C
|
| 890 |
+
ATOM 889 O ASN A 110 -22.430 -7.585 2.793 1.00 0.00 O
|
| 891 |
+
ATOM 890 CG ASN A 110 -25.018 -9.423 6.048 1.00 0.00 C
|
| 892 |
+
ATOM 891 ND2 ASN A 110 -26.293 -9.102 6.234 1.00 0.00 N
|
| 893 |
+
ATOM 892 OD1 ASN A 110 -24.356 -10.033 6.892 1.00 0.00 O
|
| 894 |
+
ATOM 893 N HIS A 111 -21.580 -9.683 3.081 1.00 0.00 N
|
| 895 |
+
ATOM 894 CA HIS A 111 -20.923 -9.680 1.779 1.00 0.00 C
|
| 896 |
+
ATOM 895 C HIS A 111 -21.930 -9.461 0.655 1.00 0.00 C
|
| 897 |
+
ATOM 896 CB HIS A 111 -20.166 -10.991 1.558 1.00 0.00 C
|
| 898 |
+
ATOM 897 O HIS A 111 -22.912 -10.199 0.542 1.00 0.00 O
|
| 899 |
+
ATOM 898 CG HIS A 111 -19.059 -11.218 2.537 1.00 0.00 C
|
| 900 |
+
ATOM 899 CD2 HIS A 111 -18.659 -12.339 3.183 1.00 0.00 C
|
| 901 |
+
ATOM 900 ND1 HIS A 111 -18.219 -10.210 2.956 1.00 0.00 N
|
| 902 |
+
ATOM 901 CE1 HIS A 111 -17.346 -10.702 3.819 1.00 0.00 C
|
| 903 |
+
ATOM 902 NE2 HIS A 111 -17.591 -11.992 3.973 1.00 0.00 N
|
| 904 |
+
ATOM 903 N ARG A 112 -21.631 -8.567 -0.204 1.00 0.00 N
|
| 905 |
+
ATOM 904 CA ARG A 112 -22.377 -8.378 -1.444 1.00 0.00 C
|
| 906 |
+
ATOM 905 C ARG A 112 -21.609 -8.938 -2.636 1.00 0.00 C
|
| 907 |
+
ATOM 906 CB ARG A 112 -22.682 -6.894 -1.667 1.00 0.00 C
|
| 908 |
+
ATOM 907 O ARG A 112 -22.172 -9.104 -3.721 1.00 0.00 O
|
| 909 |
+
ATOM 908 CG ARG A 112 -23.536 -6.271 -0.573 1.00 0.00 C
|
| 910 |
+
ATOM 909 CD ARG A 112 -23.833 -4.805 -0.859 1.00 0.00 C
|
| 911 |
+
ATOM 910 NE ARG A 112 -24.503 -4.163 0.268 1.00 0.00 N
|
| 912 |
+
ATOM 911 NH1 ARG A 112 -24.443 -2.040 -0.639 1.00 0.00 N
|
| 913 |
+
ATOM 912 NH2 ARG A 112 -25.392 -2.385 1.419 1.00 0.00 N
|
| 914 |
+
ATOM 913 CZ ARG A 112 -24.778 -2.863 0.347 1.00 0.00 C
|
| 915 |
+
ATOM 914 N VAL A 113 -20.350 -9.178 -2.379 1.00 0.00 N
|
| 916 |
+
ATOM 915 CA VAL A 113 -19.453 -9.850 -3.313 1.00 0.00 C
|
| 917 |
+
ATOM 916 C VAL A 113 -19.182 -11.275 -2.837 1.00 0.00 C
|
| 918 |
+
ATOM 917 CB VAL A 113 -18.122 -9.081 -3.476 1.00 0.00 C
|
| 919 |
+
ATOM 918 O VAL A 113 -18.741 -11.485 -1.705 1.00 0.00 O
|
| 920 |
+
ATOM 919 CG1 VAL A 113 -17.173 -9.835 -4.406 1.00 0.00 C
|
| 921 |
+
ATOM 920 CG2 VAL A 113 -18.382 -7.671 -4.001 1.00 0.00 C
|
| 922 |
+
ATOM 921 N LYS A 114 -19.378 -12.236 -3.722 1.00 0.00 N
|
| 923 |
+
ATOM 922 CA LYS A 114 -19.282 -13.639 -3.330 1.00 0.00 C
|
| 924 |
+
ATOM 923 C LYS A 114 -17.870 -14.176 -3.549 1.00 0.00 C
|
| 925 |
+
ATOM 924 CB LYS A 114 -20.292 -14.484 -4.108 1.00 0.00 C
|
| 926 |
+
ATOM 925 O LYS A 114 -17.420 -15.065 -2.824 1.00 0.00 O
|
| 927 |
+
ATOM 926 CG LYS A 114 -21.744 -14.161 -3.793 1.00 0.00 C
|
| 928 |
+
ATOM 927 CD LYS A 114 -22.552 -15.423 -3.523 1.00 0.00 C
|
| 929 |
+
ATOM 928 CE LYS A 114 -24.017 -15.104 -3.256 1.00 0.00 C
|
| 930 |
+
ATOM 929 NZ LYS A 114 -24.793 -16.327 -2.892 1.00 0.00 N
|
| 931 |
+
ATOM 930 N LYS A 115 -17.170 -13.686 -4.484 1.00 0.00 N
|
| 932 |
+
ATOM 931 CA LYS A 115 -15.823 -14.158 -4.792 1.00 0.00 C
|
| 933 |
+
ATOM 932 C LYS A 115 -14.783 -13.464 -3.917 1.00 0.00 C
|
| 934 |
+
ATOM 933 CB LYS A 115 -15.499 -13.930 -6.270 1.00 0.00 C
|
| 935 |
+
ATOM 934 O LYS A 115 -14.011 -12.634 -4.400 1.00 0.00 O
|
| 936 |
+
ATOM 935 CG LYS A 115 -16.364 -14.739 -7.224 1.00 0.00 C
|
| 937 |
+
ATOM 936 CD LYS A 115 -15.952 -14.518 -8.675 1.00 0.00 C
|
| 938 |
+
ATOM 937 CE LYS A 115 -16.850 -15.286 -9.634 1.00 0.00 C
|
| 939 |
+
ATOM 938 NZ LYS A 115 -16.470 -15.048 -11.059 1.00 0.00 N
|
| 940 |
+
ATOM 939 N LEU A 116 -14.624 -13.913 -2.660 1.00 0.00 N
|
| 941 |
+
ATOM 940 CA LEU A 116 -13.803 -13.290 -1.629 1.00 0.00 C
|
| 942 |
+
ATOM 941 C LEU A 116 -12.322 -13.378 -1.985 1.00 0.00 C
|
| 943 |
+
ATOM 942 CB LEU A 116 -14.053 -13.951 -0.271 1.00 0.00 C
|
| 944 |
+
ATOM 943 O LEU A 116 -11.557 -12.451 -1.711 1.00 0.00 O
|
| 945 |
+
ATOM 944 CG LEU A 116 -15.471 -13.832 0.290 1.00 0.00 C
|
| 946 |
+
ATOM 945 CD1 LEU A 116 -15.550 -14.472 1.672 1.00 0.00 C
|
| 947 |
+
ATOM 946 CD2 LEU A 116 -15.905 -12.372 0.345 1.00 0.00 C
|
| 948 |
+
ATOM 947 N ASN A 117 -12.011 -14.504 -2.614 1.00 0.00 N
|
| 949 |
+
ATOM 948 CA ASN A 117 -10.626 -14.769 -2.989 1.00 0.00 C
|
| 950 |
+
ATOM 949 C ASN A 117 -10.127 -13.776 -4.034 1.00 0.00 C
|
| 951 |
+
ATOM 950 CB ASN A 117 -10.475 -16.202 -3.503 1.00 0.00 C
|
| 952 |
+
ATOM 951 O ASN A 117 -8.924 -13.682 -4.284 1.00 0.00 O
|
| 953 |
+
ATOM 952 CG ASN A 117 -11.266 -16.454 -4.772 1.00 0.00 C
|
| 954 |
+
ATOM 953 ND2 ASN A 117 -10.641 -17.114 -5.740 1.00 0.00 N
|
| 955 |
+
ATOM 954 OD1 ASN A 117 -12.429 -16.058 -4.882 1.00 0.00 O
|
| 956 |
+
ATOM 955 N GLU A 118 -11.015 -13.039 -4.621 1.00 0.00 N
|
| 957 |
+
ATOM 956 CA GLU A 118 -10.633 -12.031 -5.604 1.00 0.00 C
|
| 958 |
+
ATOM 957 C GLU A 118 -10.364 -10.685 -4.939 1.00 0.00 C
|
| 959 |
+
ATOM 958 CB GLU A 118 -11.721 -11.883 -6.672 1.00 0.00 C
|
| 960 |
+
ATOM 959 O GLU A 118 -9.871 -9.756 -5.582 1.00 0.00 O
|
| 961 |
+
ATOM 960 CG GLU A 118 -11.880 -13.105 -7.564 1.00 0.00 C
|
| 962 |
+
ATOM 961 CD GLU A 118 -12.971 -12.947 -8.609 1.00 0.00 C
|
| 963 |
+
ATOM 962 OE1 GLU A 118 -13.293 -13.938 -9.306 1.00 0.00 O
|
| 964 |
+
ATOM 963 OE2 GLU A 118 -13.508 -11.825 -8.735 1.00 0.00 O
|
| 965 |
+
ATOM 964 N ILE A 119 -10.702 -10.535 -3.696 1.00 0.00 N
|
| 966 |
+
ATOM 965 CA ILE A 119 -10.358 -9.343 -2.930 1.00 0.00 C
|
| 967 |
+
ATOM 966 C ILE A 119 -8.862 -9.339 -2.624 1.00 0.00 C
|
| 968 |
+
ATOM 967 CB ILE A 119 -11.172 -9.258 -1.619 1.00 0.00 C
|
| 969 |
+
ATOM 968 O ILE A 119 -8.421 -9.946 -1.646 1.00 0.00 O
|
| 970 |
+
ATOM 969 CG1 ILE A 119 -12.673 -9.372 -1.914 1.00 0.00 C
|
| 971 |
+
ATOM 970 CG2 ILE A 119 -10.858 -7.960 -0.870 1.00 0.00 C
|
| 972 |
+
ATOM 971 CD1 ILE A 119 -13.542 -9.484 -0.669 1.00 0.00 C
|
| 973 |
+
ATOM 972 N SER A 120 -8.083 -8.623 -3.397 1.00 0.00 N
|
| 974 |
+
ATOM 973 CA SER A 120 -6.642 -8.842 -3.472 1.00 0.00 C
|
| 975 |
+
ATOM 974 C SER A 120 -5.876 -7.709 -2.798 1.00 0.00 C
|
| 976 |
+
ATOM 975 CB SER A 120 -6.196 -8.975 -4.928 1.00 0.00 C
|
| 977 |
+
ATOM 976 O SER A 120 -4.651 -7.775 -2.664 1.00 0.00 O
|
| 978 |
+
ATOM 977 OG SER A 120 -6.541 -7.817 -5.669 1.00 0.00 O
|
| 979 |
+
ATOM 978 N LYS A 121 -6.595 -6.686 -2.343 1.00 0.00 N
|
| 980 |
+
ATOM 979 CA LYS A 121 -5.926 -5.503 -1.811 1.00 0.00 C
|
| 981 |
+
ATOM 980 C LYS A 121 -6.807 -4.785 -0.791 1.00 0.00 C
|
| 982 |
+
ATOM 981 CB LYS A 121 -5.547 -4.545 -2.942 1.00 0.00 C
|
| 983 |
+
ATOM 982 O LYS A 121 -8.021 -4.685 -0.975 1.00 0.00 O
|
| 984 |
+
ATOM 983 CG LYS A 121 -4.771 -3.319 -2.481 1.00 0.00 C
|
| 985 |
+
ATOM 984 CD LYS A 121 -4.368 -2.439 -3.656 1.00 0.00 C
|
| 986 |
+
ATOM 985 CE LYS A 121 -5.570 -1.715 -4.251 1.00 0.00 C
|
| 987 |
+
ATOM 986 NZ LYS A 121 -5.173 -0.813 -5.373 1.00 0.00 N
|
| 988 |
+
ATOM 987 N LEU A 122 -6.133 -4.291 0.268 1.00 0.00 N
|
| 989 |
+
ATOM 988 CA LEU A 122 -6.744 -3.298 1.147 1.00 0.00 C
|
| 990 |
+
ATOM 989 C LEU A 122 -6.097 -1.930 0.953 1.00 0.00 C
|
| 991 |
+
ATOM 990 CB LEU A 122 -6.621 -3.730 2.610 1.00 0.00 C
|
| 992 |
+
ATOM 991 O LEU A 122 -4.911 -1.753 1.239 1.00 0.00 O
|
| 993 |
+
ATOM 992 CG LEU A 122 -6.983 -2.678 3.660 1.00 0.00 C
|
| 994 |
+
ATOM 993 CD1 LEU A 122 -8.459 -2.307 3.551 1.00 0.00 C
|
| 995 |
+
ATOM 994 CD2 LEU A 122 -6.658 -3.187 5.060 1.00 0.00 C
|
| 996 |
+
ATOM 995 N GLY A 123 -6.852 -0.954 0.427 1.00 0.00 N
|
| 997 |
+
ATOM 996 CA GLY A 123 -6.449 0.443 0.411 1.00 0.00 C
|
| 998 |
+
ATOM 997 C GLY A 123 -6.797 1.179 1.691 1.00 0.00 C
|
| 999 |
+
ATOM 998 O GLY A 123 -7.934 1.112 2.162 1.00 0.00 O
|
| 1000 |
+
ATOM 999 N ILE A 124 -5.920 1.849 2.342 1.00 0.00 N
|
| 1001 |
+
ATOM 1000 CA ILE A 124 -6.071 2.670 3.538 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 C ILE A 124 -5.783 4.132 3.201 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 CB ILE A 124 -5.141 2.189 4.676 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 O ILE A 124 -4.731 4.451 2.641 1.00 0.00 O
|
| 1005 |
+
ATOM 1004 CG1 ILE A 124 -5.329 0.687 4.920 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 CG2 ILE A 124 -5.396 2.989 5.957 1.00 0.00 C
|
| 1007 |
+
ATOM 1006 CD1 ILE A 124 -4.273 0.072 5.828 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 N SER A 125 -6.719 5.029 3.512 1.00 0.00 N
|
| 1009 |
+
ATOM 1008 CA SER A 125 -6.571 6.438 3.166 1.00 0.00 C
|
| 1010 |
+
ATOM 1009 C SER A 125 -7.296 7.332 4.166 1.00 0.00 C
|
| 1011 |
+
ATOM 1010 CB SER A 125 -7.101 6.703 1.756 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 O SER A 125 -8.101 6.852 4.967 1.00 0.00 O
|
| 1013 |
+
ATOM 1012 OG SER A 125 -8.488 6.419 1.679 1.00 0.00 O
|
| 1014 |
+
ATOM 1013 N GLY A 126 -7.024 8.676 4.065 1.00 0.00 N
|
| 1015 |
+
ATOM 1014 CA GLY A 126 -7.669 9.664 4.916 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 C GLY A 126 -6.733 10.266 5.947 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 O GLY A 126 -5.528 10.378 5.709 1.00 0.00 O
|
| 1018 |
+
ATOM 1017 N ASP A 127 -7.295 10.757 7.045 1.00 0.00 N
|
| 1019 |
+
ATOM 1018 CA ASP A 127 -6.625 11.653 7.982 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 C ASP A 127 -6.102 10.886 9.195 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 CB ASP A 127 -7.574 12.765 8.432 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 O ASP A 127 -6.523 11.141 10.325 1.00 0.00 O
|
| 1023 |
+
ATOM 1022 CG ASP A 127 -8.135 13.571 7.274 1.00 0.00 C
|
| 1024 |
+
ATOM 1023 OD1 ASP A 127 -7.352 14.025 6.412 1.00 0.00 O
|
| 1025 |
+
ATOM 1024 OD2 ASP A 127 -9.370 13.755 7.224 1.00 0.00 O
|
| 1026 |
+
ATOM 1025 N ILE A 128 -5.108 10.022 8.972 1.00 0.00 N
|
| 1027 |
+
ATOM 1026 CA ILE A 128 -4.530 9.200 10.030 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 C ILE A 128 -3.009 9.175 9.892 1.00 0.00 C
|
| 1029 |
+
ATOM 1028 CB ILE A 128 -5.094 7.761 10.000 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 O ILE A 128 -2.477 9.335 8.792 1.00 0.00 O
|
| 1031 |
+
ATOM 1030 CG1 ILE A 128 -4.777 7.091 8.658 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 CG2 ILE A 128 -6.603 7.767 10.266 1.00 0.00 C
|
| 1033 |
+
ATOM 1032 CD1 ILE A 128 -5.093 5.602 8.621 1.00 0.00 C
|
| 1034 |
+
ATOM 1033 N ASP A 129 -2.353 9.030 10.932 1.00 0.00 N
|
| 1035 |
+
ATOM 1034 CA ASP A 129 -0.980 8.538 10.978 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 C ASP A 129 -0.947 7.024 11.175 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 CB ASP A 129 -0.199 9.231 12.097 1.00 0.00 C
|
| 1038 |
+
ATOM 1037 O ASP A 129 -1.233 6.528 12.267 1.00 0.00 O
|
| 1039 |
+
ATOM 1038 CG ASP A 129 -0.066 10.729 11.886 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 OD1 ASP A 129 0.133 11.167 10.733 1.00 0.00 O
|
| 1041 |
+
ATOM 1040 OD2 ASP A 129 -0.157 11.477 12.883 1.00 0.00 O
|
| 1042 |
+
ATOM 1041 N LEU A 130 -0.611 6.262 10.086 1.00 0.00 N
|
| 1043 |
+
ATOM 1042 CA LEU A 130 -0.669 4.804 10.082 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 C LEU A 130 0.590 4.207 10.702 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CB LEU A 130 -0.847 4.279 8.654 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 O LEU A 130 1.704 4.509 10.268 1.00 0.00 O
|
| 1047 |
+
ATOM 1046 CG LEU A 130 -1.016 2.766 8.505 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 CD1 LEU A 130 -2.280 2.301 9.219 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CD2 LEU A 130 -1.054 2.375 7.032 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 N THR A 131 0.383 3.401 11.687 1.00 0.00 N
|
| 1051 |
+
ATOM 1050 CA THR A 131 1.490 2.757 12.386 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 C THR A 131 1.771 1.378 11.797 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 CB THR A 131 1.199 2.626 13.892 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 O THR A 131 2.922 1.045 11.505 1.00 0.00 O
|
| 1055 |
+
ATOM 1054 CG2 THR A 131 2.398 2.044 14.634 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 OG1 THR A 131 0.901 3.920 14.430 1.00 0.00 O
|
| 1057 |
+
ATOM 1056 N SER A 132 0.804 0.583 11.647 1.00 0.00 N
|
| 1058 |
+
ATOM 1057 CA SER A 132 0.962 -0.747 11.068 1.00 0.00 C
|
| 1059 |
+
ATOM 1058 C SER A 132 -0.330 -1.221 10.412 1.00 0.00 C
|
| 1060 |
+
ATOM 1059 CB SER A 132 1.398 -1.749 12.137 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 O SER A 132 -1.419 -0.775 10.780 1.00 0.00 O
|
| 1062 |
+
ATOM 1061 OG SER A 132 0.329 -2.039 13.021 1.00 0.00 O
|
| 1063 |
+
ATOM 1062 N ALA A 133 -0.199 -2.002 9.422 1.00 0.00 N
|
| 1064 |
+
ATOM 1063 CA ALA A 133 -1.261 -2.777 8.785 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 C ALA A 133 -0.781 -4.185 8.442 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 CB ALA A 133 -1.756 -2.067 7.528 1.00 0.00 C
|
| 1067 |
+
ATOM 1066 O ALA A 133 0.235 -4.353 7.763 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 N SER A 134 -1.519 -5.176 8.948 1.00 0.00 N
|
| 1069 |
+
ATOM 1068 CA SER A 134 -1.118 -6.565 8.742 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 C SER A 134 -2.327 -7.493 8.733 1.00 0.00 C
|
| 1071 |
+
ATOM 1070 CB SER A 134 -0.134 -7.005 9.826 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 O SER A 134 -3.436 -7.081 9.081 1.00 0.00 O
|
| 1073 |
+
ATOM 1072 OG SER A 134 -0.740 -6.957 11.107 1.00 0.00 O
|
| 1074 |
+
ATOM 1073 N TYR A 135 -2.110 -8.706 8.237 1.00 0.00 N
|
| 1075 |
+
ATOM 1074 CA TYR A 135 -3.135 -9.738 8.343 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 C TYR A 135 -2.548 -11.038 8.877 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CB TYR A 135 -3.795 -9.983 6.982 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 O TYR A 135 -1.352 -11.295 8.725 1.00 0.00 O
|
| 1079 |
+
ATOM 1078 CG TYR A 135 -2.853 -10.542 5.944 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 CD1 TYR A 135 -2.157 -9.700 5.080 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 CD2 TYR A 135 -2.659 -11.915 5.824 1.00 0.00 C
|
| 1082 |
+
ATOM 1081 CE1 TYR A 135 -1.291 -10.211 4.120 1.00 0.00 C
|
| 1083 |
+
ATOM 1082 CE2 TYR A 135 -1.794 -12.437 4.867 1.00 0.00 C
|
| 1084 |
+
ATOM 1083 OH TYR A 135 -0.259 -12.091 3.073 1.00 0.00 O
|
| 1085 |
+
ATOM 1084 CZ TYR A 135 -1.115 -11.579 4.022 1.00 0.00 C
|
| 1086 |
+
ATOM 1085 N THR A 136 -3.319 -11.800 9.528 1.00 0.00 N
|
| 1087 |
+
ATOM 1086 CA THR A 136 -2.995 -13.127 10.038 1.00 0.00 C
|
| 1088 |
+
ATOM 1087 C THR A 136 -4.191 -14.066 9.900 1.00 0.00 C
|
| 1089 |
+
ATOM 1088 CB THR A 136 -2.555 -13.067 11.513 1.00 0.00 C
|
| 1090 |
+
ATOM 1089 O THR A 136 -5.325 -13.614 9.721 1.00 0.00 O
|
| 1091 |
+
ATOM 1090 CG2 THR A 136 -3.725 -12.700 12.421 1.00 0.00 C
|
| 1092 |
+
ATOM 1091 OG1 THR A 136 -2.043 -14.346 11.905 1.00 0.00 O
|
| 1093 |
+
ATOM 1092 N MET A 137 -3.924 -15.383 9.897 1.00 0.00 N
|
| 1094 |
+
ATOM 1093 CA MET A 137 -4.981 -16.384 10.011 1.00 0.00 C
|
| 1095 |
+
ATOM 1094 C MET A 137 -5.278 -16.697 11.473 1.00 0.00 C
|
| 1096 |
+
ATOM 1095 CB MET A 137 -4.591 -17.665 9.271 1.00 0.00 C
|
| 1097 |
+
ATOM 1096 O MET A 137 -4.361 -16.814 12.287 1.00 0.00 O
|
| 1098 |
+
ATOM 1097 CG MET A 137 -4.328 -17.461 7.788 1.00 0.00 C
|
| 1099 |
+
ATOM 1098 SD MET A 137 -5.757 -16.706 6.918 1.00 0.00 S
|
| 1100 |
+
ATOM 1099 CE MET A 137 -7.020 -17.973 7.218 1.00 0.00 C
|
| 1101 |
+
ATOM 1100 N ILE A 138 -6.614 -16.816 11.776 1.00 0.00 N
|
| 1102 |
+
ATOM 1101 CA ILE A 138 -6.940 -17.157 13.156 1.00 0.00 C
|
| 1103 |
+
ATOM 1102 C ILE A 138 -7.810 -18.412 13.186 1.00 0.00 C
|
| 1104 |
+
ATOM 1103 CB ILE A 138 -7.658 -15.990 13.872 1.00 0.00 C
|
| 1105 |
+
ATOM 1104 O ILE A 138 -8.515 -18.710 12.219 1.00 0.00 O
|
| 1106 |
+
ATOM 1105 CG1 ILE A 138 -8.963 -15.641 13.147 1.00 0.00 C
|
| 1107 |
+
ATOM 1106 CG2 ILE A 138 -6.740 -14.769 13.967 1.00 0.00 C
|
| 1108 |
+
ATOM 1107 CD1 ILE A 138 -9.865 -14.689 13.921 1.00 0.00 C
|
| 1109 |
+
ATOM 1108 OXT ILE A 138 -7.345 -18.618 14.287 1.00 0.00 O
|
| 1110 |
+
TER 1109 ILE A 138
|
| 1111 |
+
END
|
6qlt/6qlt_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N PRO A 1 6.516 5.109 10.611 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA PRO A 1 5.137 5.223 10.127 1.00 0.00 C
|
| 4 |
+
ATOM 3 C PRO A 1 5.005 4.894 8.642 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB PRO A 1 4.791 6.690 10.394 1.00 0.00 C
|
| 6 |
+
ATOM 5 O PRO A 1 5.901 5.205 7.854 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG PRO A 1 5.981 7.241 11.110 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD PRO A 1 7.079 6.217 11.067 1.00 0.00 C
|
| 9 |
+
ATOM 8 N LEU A 2 3.952 4.218 8.187 1.00 0.00 N
|
| 10 |
+
ATOM 9 CA LEU A 2 3.636 3.901 6.798 1.00 0.00 C
|
| 11 |
+
ATOM 10 C LEU A 2 3.022 5.107 6.093 1.00 0.00 C
|
| 12 |
+
ATOM 11 CB LEU A 2 2.680 2.709 6.723 1.00 0.00 C
|
| 13 |
+
ATOM 12 O LEU A 2 2.306 5.896 6.712 1.00 0.00 O
|
| 14 |
+
ATOM 13 CG LEU A 2 3.188 1.395 7.317 1.00 0.00 C
|
| 15 |
+
ATOM 14 CD1 LEU A 2 2.067 0.360 7.352 1.00 0.00 C
|
| 16 |
+
ATOM 15 CD2 LEU A 2 4.379 0.873 6.523 1.00 0.00 C
|
| 17 |
+
ATOM 16 N ILE A 3 3.321 5.263 4.931 1.00 0.00 N
|
| 18 |
+
ATOM 17 CA ILE A 3 2.840 6.399 4.153 1.00 0.00 C
|
| 19 |
+
ATOM 18 C ILE A 3 1.397 6.154 3.721 1.00 0.00 C
|
| 20 |
+
ATOM 19 CB ILE A 3 3.733 6.658 2.919 1.00 0.00 C
|
| 21 |
+
ATOM 20 O ILE A 3 1.089 5.122 3.118 1.00 0.00 O
|
| 22 |
+
ATOM 21 CG1 ILE A 3 5.157 7.019 3.357 1.00 0.00 C
|
| 23 |
+
ATOM 22 CG2 ILE A 3 3.134 7.760 2.040 1.00 0.00 C
|
| 24 |
+
ATOM 23 CD1 ILE A 3 6.150 7.125 2.207 1.00 0.00 C
|
| 25 |
+
ATOM 24 N VAL A 4 0.523 7.094 3.896 1.00 0.00 N
|
| 26 |
+
ATOM 25 CA VAL A 4 -0.886 7.035 3.521 1.00 0.00 C
|
| 27 |
+
ATOM 26 C VAL A 4 -1.133 7.917 2.300 1.00 0.00 C
|
| 28 |
+
ATOM 27 CB VAL A 4 -1.803 7.469 4.687 1.00 0.00 C
|
| 29 |
+
ATOM 28 O VAL A 4 -0.648 9.050 2.236 1.00 0.00 O
|
| 30 |
+
ATOM 29 CG1 VAL A 4 -3.264 7.498 4.243 1.00 0.00 C
|
| 31 |
+
ATOM 30 CG2 VAL A 4 -1.623 6.536 5.883 1.00 0.00 C
|
| 32 |
+
ATOM 31 N PRO A 5 -1.768 7.472 1.369 1.00 0.00 N
|
| 33 |
+
ATOM 32 CA PRO A 5 -2.535 6.226 1.291 1.00 0.00 C
|
| 34 |
+
ATOM 33 C PRO A 5 -1.643 4.988 1.220 1.00 0.00 C
|
| 35 |
+
ATOM 34 CB PRO A 5 -3.343 6.391 0.002 1.00 0.00 C
|
| 36 |
+
ATOM 35 O PRO A 5 -0.532 5.053 0.689 1.00 0.00 O
|
| 37 |
+
ATOM 36 CG PRO A 5 -2.496 7.258 -0.873 1.00 0.00 C
|
| 38 |
+
ATOM 37 CD PRO A 5 -1.753 8.231 -0.004 1.00 0.00 C
|
| 39 |
+
ATOM 38 N TYR A 6 -2.057 3.997 1.789 1.00 0.00 N
|
| 40 |
+
ATOM 39 CA TYR A 6 -1.339 2.730 1.879 1.00 0.00 C
|
| 41 |
+
ATOM 40 C TYR A 6 -2.167 1.592 1.294 1.00 0.00 C
|
| 42 |
+
ATOM 41 CB TYR A 6 -0.977 2.418 3.333 1.00 0.00 C
|
| 43 |
+
ATOM 42 O TYR A 6 -3.385 1.542 1.481 1.00 0.00 O
|
| 44 |
+
ATOM 43 CG TYR A 6 -0.135 1.176 3.496 1.00 0.00 C
|
| 45 |
+
ATOM 44 CD1 TYR A 6 1.228 1.192 3.209 1.00 0.00 C
|
| 46 |
+
ATOM 45 CD2 TYR A 6 -0.700 -0.017 3.935 1.00 0.00 C
|
| 47 |
+
ATOM 46 CE1 TYR A 6 2.008 0.050 3.355 1.00 0.00 C
|
| 48 |
+
ATOM 47 CE2 TYR A 6 0.070 -1.165 4.086 1.00 0.00 C
|
| 49 |
+
ATOM 48 OH TYR A 6 2.188 -2.256 3.941 1.00 0.00 O
|
| 50 |
+
ATOM 49 CZ TYR A 6 1.421 -1.122 3.795 1.00 0.00 C
|
| 51 |
+
ATOM 50 N ASN A 7 -1.563 0.744 0.630 1.00 0.00 N
|
| 52 |
+
ATOM 51 CA ASN A 7 -2.183 -0.471 0.113 1.00 0.00 C
|
| 53 |
+
ATOM 52 C ASN A 7 -1.580 -1.721 0.749 1.00 0.00 C
|
| 54 |
+
ATOM 53 CB ASN A 7 -2.055 -0.534 -1.410 1.00 0.00 C
|
| 55 |
+
ATOM 54 O ASN A 7 -0.390 -1.993 0.584 1.00 0.00 O
|
| 56 |
+
ATOM 55 CG ASN A 7 -2.913 0.500 -2.111 1.00 0.00 C
|
| 57 |
+
ATOM 56 ND2 ASN A 7 -2.364 1.122 -3.149 1.00 0.00 N
|
| 58 |
+
ATOM 57 OD1 ASN A 7 -4.060 0.738 -1.724 1.00 0.00 O
|
| 59 |
+
ATOM 58 N LEU A 8 -2.363 -2.402 1.491 1.00 0.00 N
|
| 60 |
+
ATOM 59 CA LEU A 8 -1.959 -3.697 2.027 1.00 0.00 C
|
| 61 |
+
ATOM 60 C LEU A 8 -2.289 -4.819 1.049 1.00 0.00 C
|
| 62 |
+
ATOM 61 CB LEU A 8 -2.644 -3.959 3.371 1.00 0.00 C
|
| 63 |
+
ATOM 62 O LEU A 8 -3.463 -5.103 0.799 1.00 0.00 O
|
| 64 |
+
ATOM 63 CG LEU A 8 -2.317 -5.289 4.053 1.00 0.00 C
|
| 65 |
+
ATOM 64 CD1 LEU A 8 -0.847 -5.330 4.457 1.00 0.00 C
|
| 66 |
+
ATOM 65 CD2 LEU A 8 -3.217 -5.506 5.264 1.00 0.00 C
|
| 67 |
+
ATOM 66 N PRO A 9 -1.218 -5.380 0.432 1.00 0.00 N
|
| 68 |
+
ATOM 67 CA PRO A 9 -1.519 -6.497 -0.465 1.00 0.00 C
|
| 69 |
+
ATOM 68 C PRO A 9 -2.108 -7.700 0.267 1.00 0.00 C
|
| 70 |
+
ATOM 69 CB PRO A 9 -0.155 -6.840 -1.070 1.00 0.00 C
|
| 71 |
+
ATOM 70 O PRO A 9 -1.694 -8.009 1.387 1.00 0.00 O
|
| 72 |
+
ATOM 71 CG PRO A 9 0.704 -5.655 -0.770 1.00 0.00 C
|
| 73 |
+
ATOM 72 CD PRO A 9 0.170 -4.976 0.458 1.00 0.00 C
|
| 74 |
+
ATOM 73 N LEU A 10 -3.084 -8.305 -0.242 1.00 0.00 N
|
| 75 |
+
ATOM 74 CA LEU A 10 -3.727 -9.534 0.211 1.00 0.00 C
|
| 76 |
+
ATOM 75 C LEU A 10 -3.634 -10.620 -0.856 1.00 0.00 C
|
| 77 |
+
ATOM 76 CB LEU A 10 -5.194 -9.275 0.564 1.00 0.00 C
|
| 78 |
+
ATOM 77 O LEU A 10 -4.627 -10.936 -1.516 1.00 0.00 O
|
| 79 |
+
ATOM 78 CG LEU A 10 -5.456 -8.216 1.637 1.00 0.00 C
|
| 80 |
+
ATOM 79 CD1 LEU A 10 -6.922 -7.798 1.621 1.00 0.00 C
|
| 81 |
+
ATOM 80 CD2 LEU A 10 -5.059 -8.741 3.012 1.00 0.00 C
|
| 82 |
+
ATOM 81 N PRO A 11 -2.309 -11.185 -0.952 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA PRO A 11 -2.108 -12.185 -2.004 1.00 0.00 C
|
| 84 |
+
ATOM 83 C PRO A 11 -2.996 -13.414 -1.826 1.00 0.00 C
|
| 85 |
+
ATOM 84 CB PRO A 11 -0.630 -12.552 -1.863 1.00 0.00 C
|
| 86 |
+
ATOM 85 O PRO A 11 -3.095 -13.954 -0.721 1.00 0.00 O
|
| 87 |
+
ATOM 86 CG PRO A 11 -0.291 -12.239 -0.442 1.00 0.00 C
|
| 88 |
+
ATOM 87 CD PRO A 11 -1.182 -11.124 0.026 1.00 0.00 C
|
| 89 |
+
ATOM 88 N GLY A 12 -3.848 -13.777 -2.856 1.00 0.00 N
|
| 90 |
+
ATOM 89 CA GLY A 12 -4.798 -14.877 -2.807 1.00 0.00 C
|
| 91 |
+
ATOM 90 C GLY A 12 -6.181 -14.453 -2.351 1.00 0.00 C
|
| 92 |
+
ATOM 91 O GLY A 12 -7.080 -15.285 -2.222 1.00 0.00 O
|
| 93 |
+
ATOM 92 N GLY A 13 -6.304 -13.156 -2.019 1.00 0.00 N
|
| 94 |
+
ATOM 93 CA GLY A 13 -7.606 -12.664 -1.596 1.00 0.00 C
|
| 95 |
+
ATOM 94 C GLY A 13 -7.867 -12.864 -0.115 1.00 0.00 C
|
| 96 |
+
ATOM 95 O GLY A 13 -7.001 -13.354 0.613 1.00 0.00 O
|
| 97 |
+
ATOM 96 N VAL A 14 -8.984 -12.380 0.311 1.00 0.00 N
|
| 98 |
+
ATOM 97 CA VAL A 14 -9.327 -12.619 1.710 1.00 0.00 C
|
| 99 |
+
ATOM 98 C VAL A 14 -10.013 -13.976 1.847 1.00 0.00 C
|
| 100 |
+
ATOM 99 CB VAL A 14 -10.236 -11.502 2.269 1.00 0.00 C
|
| 101 |
+
ATOM 100 O VAL A 14 -10.644 -14.459 0.905 1.00 0.00 O
|
| 102 |
+
ATOM 101 CG1 VAL A 14 -9.532 -10.148 2.200 1.00 0.00 C
|
| 103 |
+
ATOM 102 CG2 VAL A 14 -11.560 -11.461 1.508 1.00 0.00 C
|
| 104 |
+
ATOM 103 N VAL A 15 -9.865 -14.581 3.002 1.00 0.00 N
|
| 105 |
+
ATOM 104 CA VAL A 15 -10.467 -15.876 3.300 1.00 0.00 C
|
| 106 |
+
ATOM 105 C VAL A 15 -11.022 -15.873 4.724 1.00 0.00 C
|
| 107 |
+
ATOM 106 CB VAL A 15 -9.452 -17.028 3.126 1.00 0.00 C
|
| 108 |
+
ATOM 107 O VAL A 15 -10.567 -15.103 5.572 1.00 0.00 O
|
| 109 |
+
ATOM 108 CG1 VAL A 15 -9.002 -17.136 1.671 1.00 0.00 C
|
| 110 |
+
ATOM 109 CG2 VAL A 15 -8.250 -16.823 4.047 1.00 0.00 C
|
| 111 |
+
ATOM 110 N PRO A 16 -12.056 -16.723 4.935 1.00 0.00 N
|
| 112 |
+
ATOM 111 CA PRO A 16 -12.562 -16.822 6.306 1.00 0.00 C
|
| 113 |
+
ATOM 112 C PRO A 16 -11.461 -17.124 7.321 1.00 0.00 C
|
| 114 |
+
ATOM 113 CB PRO A 16 -13.564 -17.978 6.229 1.00 0.00 C
|
| 115 |
+
ATOM 114 O PRO A 16 -10.543 -17.895 7.031 1.00 0.00 O
|
| 116 |
+
ATOM 115 CG PRO A 16 -14.076 -17.947 4.825 1.00 0.00 C
|
| 117 |
+
ATOM 116 CD PRO A 16 -12.941 -17.579 3.912 1.00 0.00 C
|
| 118 |
+
ATOM 117 N ARG A 17 -11.560 -16.403 8.473 1.00 0.00 N
|
| 119 |
+
ATOM 118 CA ARG A 17 -10.690 -16.525 9.638 1.00 0.00 C
|
| 120 |
+
ATOM 119 C ARG A 17 -9.448 -15.652 9.487 1.00 0.00 C
|
| 121 |
+
ATOM 120 CB ARG A 17 -10.283 -17.983 9.855 1.00 0.00 C
|
| 122 |
+
ATOM 121 O ARG A 17 -8.552 -15.688 10.334 1.00 0.00 O
|
| 123 |
+
ATOM 122 CG ARG A 17 -11.451 -18.911 10.151 1.00 0.00 C
|
| 124 |
+
ATOM 123 CD ARG A 17 -10.986 -20.336 10.415 1.00 0.00 C
|
| 125 |
+
ATOM 124 NE ARG A 17 -10.140 -20.416 11.603 1.00 0.00 N
|
| 126 |
+
ATOM 125 NH1 ARG A 17 -9.109 -22.390 10.989 1.00 0.00 N
|
| 127 |
+
ATOM 126 NH2 ARG A 17 -8.551 -21.365 12.962 1.00 0.00 N
|
| 128 |
+
ATOM 127 CZ ARG A 17 -9.268 -21.390 11.848 1.00 0.00 C
|
| 129 |
+
ATOM 128 N MET A 18 -9.423 -14.958 8.396 1.00 0.00 N
|
| 130 |
+
ATOM 129 CA MET A 18 -8.397 -13.928 8.260 1.00 0.00 C
|
| 131 |
+
ATOM 130 C MET A 18 -8.712 -12.725 9.141 1.00 0.00 C
|
| 132 |
+
ATOM 131 CB MET A 18 -8.267 -13.488 6.801 1.00 0.00 C
|
| 133 |
+
ATOM 132 O MET A 18 -9.806 -12.161 9.061 1.00 0.00 O
|
| 134 |
+
ATOM 133 CG MET A 18 -7.182 -12.449 6.567 1.00 0.00 C
|
| 135 |
+
ATOM 134 SD MET A 18 -7.071 -11.929 4.811 1.00 0.00 S
|
| 136 |
+
ATOM 135 CE MET A 18 -6.075 -13.288 4.136 1.00 0.00 C
|
| 137 |
+
ATOM 136 N LEU A 19 -7.770 -12.373 10.042 1.00 0.00 N
|
| 138 |
+
ATOM 137 CA LEU A 19 -7.890 -11.183 10.877 1.00 0.00 C
|
| 139 |
+
ATOM 138 C LEU A 19 -6.928 -10.094 10.414 1.00 0.00 C
|
| 140 |
+
ATOM 139 CB LEU A 19 -7.620 -11.529 12.344 1.00 0.00 C
|
| 141 |
+
ATOM 140 O LEU A 19 -5.710 -10.272 10.469 1.00 0.00 O
|
| 142 |
+
ATOM 141 CG LEU A 19 -7.713 -10.374 13.341 1.00 0.00 C
|
| 143 |
+
ATOM 142 CD1 LEU A 19 -9.150 -9.872 13.438 1.00 0.00 C
|
| 144 |
+
ATOM 143 CD2 LEU A 19 -7.198 -10.806 14.710 1.00 0.00 C
|
| 145 |
+
ATOM 144 N ILE A 20 -7.461 -8.972 9.922 1.00 0.00 N
|
| 146 |
+
ATOM 145 CA ILE A 20 -6.694 -7.786 9.555 1.00 0.00 C
|
| 147 |
+
ATOM 146 C ILE A 20 -6.646 -6.818 10.735 1.00 0.00 C
|
| 148 |
+
ATOM 147 CB ILE A 20 -7.292 -7.088 8.314 1.00 0.00 C
|
| 149 |
+
ATOM 148 O ILE A 20 -7.666 -6.565 11.381 1.00 0.00 O
|
| 150 |
+
ATOM 149 CG1 ILE A 20 -7.297 -8.043 7.115 1.00 0.00 C
|
| 151 |
+
ATOM 150 CG2 ILE A 20 -6.519 -5.807 7.990 1.00 0.00 C
|
| 152 |
+
ATOM 151 CD1 ILE A 20 -8.597 -8.816 6.943 1.00 0.00 C
|
| 153 |
+
ATOM 152 N THR A 21 -5.469 -6.285 11.048 1.00 0.00 N
|
| 154 |
+
ATOM 153 CA THR A 21 -5.271 -5.335 12.138 1.00 0.00 C
|
| 155 |
+
ATOM 154 C THR A 21 -4.574 -4.074 11.634 1.00 0.00 C
|
| 156 |
+
ATOM 155 CB THR A 21 -4.449 -5.958 13.280 1.00 0.00 C
|
| 157 |
+
ATOM 156 O THR A 21 -3.533 -4.153 10.980 1.00 0.00 O
|
| 158 |
+
ATOM 157 CG2 THR A 21 -4.303 -4.986 14.446 1.00 0.00 C
|
| 159 |
+
ATOM 158 OG1 THR A 21 -5.106 -7.145 13.741 1.00 0.00 O
|
| 160 |
+
ATOM 159 N ILE A 22 -5.148 -2.951 11.910 1.00 0.00 N
|
| 161 |
+
ATOM 160 CA ILE A 22 -4.648 -1.636 11.524 1.00 0.00 C
|
| 162 |
+
ATOM 161 C ILE A 22 -4.447 -0.775 12.768 1.00 0.00 C
|
| 163 |
+
ATOM 162 CB ILE A 22 -5.607 -0.936 10.535 1.00 0.00 C
|
| 164 |
+
ATOM 163 O ILE A 22 -5.387 -0.550 13.533 1.00 0.00 O
|
| 165 |
+
ATOM 164 CG1 ILE A 22 -5.836 -1.813 9.299 1.00 0.00 C
|
| 166 |
+
ATOM 165 CG2 ILE A 22 -5.062 0.439 10.136 1.00 0.00 C
|
| 167 |
+
ATOM 166 CD1 ILE A 22 -7.078 -1.444 8.500 1.00 0.00 C
|
| 168 |
+
ATOM 167 N LEU A 23 -3.252 -0.307 12.976 1.00 0.00 N
|
| 169 |
+
ATOM 168 CA LEU A 23 -2.907 0.593 14.071 1.00 0.00 C
|
| 170 |
+
ATOM 169 C LEU A 23 -2.505 1.966 13.541 1.00 0.00 C
|
| 171 |
+
ATOM 170 CB LEU A 23 -1.770 0.004 14.911 1.00 0.00 C
|
| 172 |
+
ATOM 171 O LEU A 23 -1.714 2.064 12.600 1.00 0.00 O
|
| 173 |
+
ATOM 172 CG LEU A 23 -2.029 -1.367 15.536 1.00 0.00 C
|
| 174 |
+
ATOM 173 CD1 LEU A 23 -0.773 -1.876 16.235 1.00 0.00 C
|
| 175 |
+
ATOM 174 CD2 LEU A 23 -3.199 -1.298 16.512 1.00 0.00 C
|
| 176 |
+
ATOM 175 N GLY A 24 -3.020 3.000 14.134 1.00 0.00 N
|
| 177 |
+
ATOM 176 CA GLY A 24 -2.681 4.360 13.751 1.00 0.00 C
|
| 178 |
+
ATOM 177 C GLY A 24 -3.171 5.399 14.743 1.00 0.00 C
|
| 179 |
+
ATOM 178 O GLY A 24 -3.578 5.058 15.856 1.00 0.00 O
|
| 180 |
+
ATOM 179 N THR A 25 -3.032 6.631 14.371 1.00 0.00 N
|
| 181 |
+
ATOM 180 CA THR A 25 -3.508 7.797 15.105 1.00 0.00 C
|
| 182 |
+
ATOM 181 C THR A 25 -4.304 8.725 14.192 1.00 0.00 C
|
| 183 |
+
ATOM 182 CB THR A 25 -2.338 8.575 15.737 1.00 0.00 C
|
| 184 |
+
ATOM 183 O THR A 25 -3.900 8.983 13.057 1.00 0.00 O
|
| 185 |
+
ATOM 184 CG2 THR A 25 -2.845 9.731 16.593 1.00 0.00 C
|
| 186 |
+
ATOM 185 OG1 THR A 25 -1.570 7.687 16.559 1.00 0.00 O
|
| 187 |
+
ATOM 186 N VAL A 26 -5.430 9.136 14.678 1.00 0.00 N
|
| 188 |
+
ATOM 187 CA VAL A 26 -6.214 10.106 13.920 1.00 0.00 C
|
| 189 |
+
ATOM 188 C VAL A 26 -5.528 11.471 13.966 1.00 0.00 C
|
| 190 |
+
ATOM 189 CB VAL A 26 -7.656 10.216 14.460 1.00 0.00 C
|
| 191 |
+
ATOM 190 O VAL A 26 -5.107 11.925 15.032 1.00 0.00 O
|
| 192 |
+
ATOM 191 CG1 VAL A 26 -8.473 11.198 13.623 1.00 0.00 C
|
| 193 |
+
ATOM 192 CG2 VAL A 26 -8.324 8.842 14.480 1.00 0.00 C
|
| 194 |
+
ATOM 193 N LYS A 27 -5.383 12.115 12.792 1.00 0.00 N
|
| 195 |
+
ATOM 194 CA LYS A 27 -4.806 13.455 12.747 1.00 0.00 C
|
| 196 |
+
ATOM 195 C LYS A 27 -5.733 14.474 13.403 1.00 0.00 C
|
| 197 |
+
ATOM 196 CB LYS A 27 -4.514 13.866 11.302 1.00 0.00 C
|
| 198 |
+
ATOM 197 O LYS A 27 -6.944 14.261 13.479 1.00 0.00 O
|
| 199 |
+
ATOM 198 CG LYS A 27 -3.388 13.077 10.651 1.00 0.00 C
|
| 200 |
+
ATOM 199 CD LYS A 27 -3.128 13.548 9.226 1.00 0.00 C
|
| 201 |
+
ATOM 200 CE LYS A 27 -1.952 12.812 8.598 1.00 0.00 C
|
| 202 |
+
ATOM 201 NZ LYS A 27 -1.761 13.191 7.165 1.00 0.00 N
|
| 203 |
+
ATOM 202 N PRO A 28 -5.047 15.610 13.782 1.00 0.00 N
|
| 204 |
+
ATOM 203 CA PRO A 28 -5.909 16.700 14.246 1.00 0.00 C
|
| 205 |
+
ATOM 204 C PRO A 28 -6.788 17.271 13.135 1.00 0.00 C
|
| 206 |
+
ATOM 205 CB PRO A 28 -4.913 17.748 14.748 1.00 0.00 C
|
| 207 |
+
ATOM 206 O PRO A 28 -6.376 17.305 11.973 1.00 0.00 O
|
| 208 |
+
ATOM 207 CG PRO A 28 -3.620 17.011 14.886 1.00 0.00 C
|
| 209 |
+
ATOM 208 CD PRO A 28 -3.617 15.866 13.914 1.00 0.00 C
|
| 210 |
+
ATOM 209 N ASN A 29 -8.013 17.480 13.304 1.00 0.00 N
|
| 211 |
+
ATOM 210 CA ASN A 29 -8.981 18.049 12.372 1.00 0.00 C
|
| 212 |
+
ATOM 211 C ASN A 29 -9.330 17.066 11.258 1.00 0.00 C
|
| 213 |
+
ATOM 212 CB ASN A 29 -8.452 19.358 11.781 1.00 0.00 C
|
| 214 |
+
ATOM 213 O ASN A 29 -9.441 17.456 10.094 1.00 0.00 O
|
| 215 |
+
ATOM 214 CG ASN A 29 -8.108 20.381 12.844 1.00 0.00 C
|
| 216 |
+
ATOM 215 ND2 ASN A 29 -6.954 21.021 12.699 1.00 0.00 N
|
| 217 |
+
ATOM 216 OD1 ASN A 29 -8.872 20.595 13.788 1.00 0.00 O
|
| 218 |
+
ATOM 217 N ALA A 30 -9.385 15.869 11.623 1.00 0.00 N
|
| 219 |
+
ATOM 218 CA ALA A 30 -9.696 14.806 10.671 1.00 0.00 C
|
| 220 |
+
ATOM 219 C ALA A 30 -11.088 14.994 10.075 1.00 0.00 C
|
| 221 |
+
ATOM 220 CB ALA A 30 -9.588 13.441 11.344 1.00 0.00 C
|
| 222 |
+
ATOM 221 O ALA A 30 -12.002 15.469 10.754 1.00 0.00 O
|
| 223 |
+
ATOM 222 N ASN A 31 -11.182 14.692 8.819 1.00 0.00 N
|
| 224 |
+
ATOM 223 CA ASN A 31 -12.451 14.696 8.099 1.00 0.00 C
|
| 225 |
+
ATOM 224 C ASN A 31 -12.952 13.278 7.839 1.00 0.00 C
|
| 226 |
+
ATOM 225 CB ASN A 31 -12.318 15.461 6.781 1.00 0.00 C
|
| 227 |
+
ATOM 226 O ASN A 31 -14.141 12.995 8.002 1.00 0.00 O
|
| 228 |
+
ATOM 227 CG ASN A 31 -13.655 15.707 6.110 1.00 0.00 C
|
| 229 |
+
ATOM 228 ND2 ASN A 31 -13.678 15.620 4.785 1.00 0.00 N
|
| 230 |
+
ATOM 229 OD1 ASN A 31 -14.659 15.972 6.777 1.00 0.00 O
|
| 231 |
+
ATOM 230 N ARG A 32 -12.077 12.414 7.507 1.00 0.00 N
|
| 232 |
+
ATOM 231 CA ARG A 32 -12.522 11.056 7.215 1.00 0.00 C
|
| 233 |
+
ATOM 232 C ARG A 32 -11.363 10.069 7.299 1.00 0.00 C
|
| 234 |
+
ATOM 233 CB ARG A 32 -13.169 10.987 5.830 1.00 0.00 C
|
| 235 |
+
ATOM 234 O ARG A 32 -10.200 10.457 7.169 1.00 0.00 O
|
| 236 |
+
ATOM 235 CG ARG A 32 -12.210 11.286 4.688 1.00 0.00 C
|
| 237 |
+
ATOM 236 CD ARG A 32 -12.917 11.270 3.339 1.00 0.00 C
|
| 238 |
+
ATOM 237 NE ARG A 32 -13.734 12.463 3.144 1.00 0.00 N
|
| 239 |
+
ATOM 238 NH1 ARG A 32 -14.615 11.782 1.121 1.00 0.00 N
|
| 240 |
+
ATOM 239 NH2 ARG A 32 -15.223 13.801 2.018 1.00 0.00 N
|
| 241 |
+
ATOM 240 CZ ARG A 32 -14.523 12.680 2.095 1.00 0.00 C
|
| 242 |
+
ATOM 241 N ILE A 33 -11.643 8.823 7.533 1.00 0.00 N
|
| 243 |
+
ATOM 242 CA ILE A 33 -10.837 7.621 7.366 1.00 0.00 C
|
| 244 |
+
ATOM 243 C ILE A 33 -11.509 6.684 6.365 1.00 0.00 C
|
| 245 |
+
ATOM 244 CB ILE A 33 -10.616 6.896 8.713 1.00 0.00 C
|
| 246 |
+
ATOM 245 O ILE A 33 -12.738 6.593 6.319 1.00 0.00 O
|
| 247 |
+
ATOM 246 CG1 ILE A 33 -10.041 7.865 9.753 1.00 0.00 C
|
| 248 |
+
ATOM 247 CG2 ILE A 33 -9.700 5.683 8.530 1.00 0.00 C
|
| 249 |
+
ATOM 248 CD1 ILE A 33 -10.072 7.333 11.178 1.00 0.00 C
|
| 250 |
+
ATOM 249 N ALA A 34 -10.720 5.976 5.550 1.00 0.00 N
|
| 251 |
+
ATOM 250 CA ALA A 34 -11.324 5.050 4.597 1.00 0.00 C
|
| 252 |
+
ATOM 251 C ALA A 34 -10.508 3.764 4.489 1.00 0.00 C
|
| 253 |
+
ATOM 252 CB ALA A 34 -11.456 5.708 3.226 1.00 0.00 C
|
| 254 |
+
ATOM 253 O ALA A 34 -9.290 3.809 4.299 1.00 0.00 O
|
| 255 |
+
ATOM 254 N LEU A 35 -11.134 2.679 4.650 1.00 0.00 N
|
| 256 |
+
ATOM 255 CA LEU A 35 -10.648 1.343 4.326 1.00 0.00 C
|
| 257 |
+
ATOM 256 C LEU A 35 -11.453 0.734 3.183 1.00 0.00 C
|
| 258 |
+
ATOM 257 CB LEU A 35 -10.717 0.434 5.556 1.00 0.00 C
|
| 259 |
+
ATOM 258 O LEU A 35 -12.682 0.655 3.256 1.00 0.00 O
|
| 260 |
+
ATOM 259 CG LEU A 35 -10.036 0.955 6.822 1.00 0.00 C
|
| 261 |
+
ATOM 260 CD1 LEU A 35 -10.139 -0.076 7.941 1.00 0.00 C
|
| 262 |
+
ATOM 261 CD2 LEU A 35 -8.578 1.303 6.542 1.00 0.00 C
|
| 263 |
+
ATOM 262 N ASP A 36 -10.711 0.309 2.149 1.00 0.00 N
|
| 264 |
+
ATOM 263 CA ASP A 36 -11.353 -0.266 0.971 1.00 0.00 C
|
| 265 |
+
ATOM 264 C ASP A 36 -10.799 -1.656 0.668 1.00 0.00 C
|
| 266 |
+
ATOM 265 CB ASP A 36 -11.169 0.650 -0.242 1.00 0.00 C
|
| 267 |
+
ATOM 266 O ASP A 36 -9.639 -1.796 0.276 1.00 0.00 O
|
| 268 |
+
ATOM 267 CG ASP A 36 -12.003 1.915 -0.160 1.00 0.00 C
|
| 269 |
+
ATOM 268 OD1 ASP A 36 -13.032 1.924 0.549 1.00 0.00 O
|
| 270 |
+
ATOM 269 OD2 ASP A 36 -11.630 2.913 -0.814 1.00 0.00 O
|
| 271 |
+
ATOM 270 N PHE A 37 -11.628 -2.661 0.917 1.00 0.00 N
|
| 272 |
+
ATOM 271 CA PHE A 37 -11.319 -3.997 0.422 1.00 0.00 C
|
| 273 |
+
ATOM 272 C PHE A 37 -11.632 -4.110 -1.066 1.00 0.00 C
|
| 274 |
+
ATOM 273 CB PHE A 37 -12.100 -5.056 1.205 1.00 0.00 C
|
| 275 |
+
ATOM 274 O PHE A 37 -12.797 -4.051 -1.466 1.00 0.00 O
|
| 276 |
+
ATOM 275 CG PHE A 37 -11.626 -5.236 2.621 1.00 0.00 C
|
| 277 |
+
ATOM 276 CD1 PHE A 37 -10.803 -6.302 2.964 1.00 0.00 C
|
| 278 |
+
ATOM 277 CD2 PHE A 37 -12.004 -4.339 3.612 1.00 0.00 C
|
| 279 |
+
ATOM 278 CE1 PHE A 37 -10.362 -6.471 4.274 1.00 0.00 C
|
| 280 |
+
ATOM 279 CE2 PHE A 37 -11.568 -4.501 4.924 1.00 0.00 C
|
| 281 |
+
ATOM 280 CZ PHE A 37 -10.748 -5.568 5.253 1.00 0.00 C
|
| 282 |
+
ATOM 281 N GLN A 38 -10.621 -4.320 -1.853 1.00 0.00 N
|
| 283 |
+
ATOM 282 CA GLN A 38 -10.780 -4.055 -3.279 1.00 0.00 C
|
| 284 |
+
ATOM 283 C GLN A 38 -10.604 -5.330 -4.099 1.00 0.00 C
|
| 285 |
+
ATOM 284 CB GLN A 38 -9.782 -2.992 -3.743 1.00 0.00 C
|
| 286 |
+
ATOM 285 O GLN A 38 -9.715 -6.137 -3.817 1.00 0.00 O
|
| 287 |
+
ATOM 286 CG GLN A 38 -10.024 -1.616 -3.136 1.00 0.00 C
|
| 288 |
+
ATOM 287 CD GLN A 38 -9.032 -0.577 -3.623 1.00 0.00 C
|
| 289 |
+
ATOM 288 NE2 GLN A 38 -8.792 0.443 -2.807 1.00 0.00 N
|
| 290 |
+
ATOM 289 OE1 GLN A 38 -8.484 -0.691 -4.724 1.00 0.00 O
|
| 291 |
+
ATOM 290 N ARG A 39 -11.407 -5.463 -5.018 1.00 0.00 N
|
| 292 |
+
ATOM 291 CA ARG A 39 -11.346 -6.433 -6.106 1.00 0.00 C
|
| 293 |
+
ATOM 292 C ARG A 39 -11.230 -5.734 -7.456 1.00 0.00 C
|
| 294 |
+
ATOM 293 CB ARG A 39 -12.579 -7.339 -6.088 1.00 0.00 C
|
| 295 |
+
ATOM 294 O ARG A 39 -12.229 -5.266 -8.006 1.00 0.00 O
|
| 296 |
+
ATOM 295 CG ARG A 39 -12.558 -8.429 -7.147 1.00 0.00 C
|
| 297 |
+
ATOM 296 CD ARG A 39 -13.916 -9.100 -7.294 1.00 0.00 C
|
| 298 |
+
ATOM 297 NE ARG A 39 -14.863 -8.250 -8.011 1.00 0.00 N
|
| 299 |
+
ATOM 298 NH1 ARG A 39 -16.697 -9.596 -7.607 1.00 0.00 N
|
| 300 |
+
ATOM 299 NH2 ARG A 39 -16.932 -7.663 -8.815 1.00 0.00 N
|
| 301 |
+
ATOM 300 CZ ARG A 39 -16.162 -8.505 -8.143 1.00 0.00 C
|
| 302 |
+
ATOM 301 N GLY A 40 -10.034 -5.752 -8.048 1.00 0.00 N
|
| 303 |
+
ATOM 302 CA GLY A 40 -9.847 -4.886 -9.201 1.00 0.00 C
|
| 304 |
+
ATOM 303 C GLY A 40 -10.298 -3.460 -8.956 1.00 0.00 C
|
| 305 |
+
ATOM 304 O GLY A 40 -9.854 -2.817 -8.003 1.00 0.00 O
|
| 306 |
+
ATOM 305 N ASN A 41 -11.224 -2.988 -9.770 1.00 0.00 N
|
| 307 |
+
ATOM 306 CA ASN A 41 -11.722 -1.621 -9.679 1.00 0.00 C
|
| 308 |
+
ATOM 307 C ASN A 41 -12.915 -1.521 -8.733 1.00 0.00 C
|
| 309 |
+
ATOM 308 CB ASN A 41 -12.098 -1.093 -11.065 1.00 0.00 C
|
| 310 |
+
ATOM 309 O ASN A 41 -13.382 -0.420 -8.430 1.00 0.00 O
|
| 311 |
+
ATOM 310 CG ASN A 41 -10.887 -0.844 -11.943 1.00 0.00 C
|
| 312 |
+
ATOM 311 ND2 ASN A 41 -11.075 -0.944 -13.254 1.00 0.00 N
|
| 313 |
+
ATOM 312 OD1 ASN A 41 -9.792 -0.566 -11.448 1.00 0.00 O
|
| 314 |
+
ATOM 313 N ASP A 42 -13.388 -2.648 -8.307 1.00 0.00 N
|
| 315 |
+
ATOM 314 CA ASP A 42 -14.526 -2.677 -7.394 1.00 0.00 C
|
| 316 |
+
ATOM 315 C ASP A 42 -14.071 -2.532 -5.944 1.00 0.00 C
|
| 317 |
+
ATOM 316 CB ASP A 42 -15.321 -3.973 -7.569 1.00 0.00 C
|
| 318 |
+
ATOM 317 O ASP A 42 -12.912 -2.801 -5.621 1.00 0.00 O
|
| 319 |
+
ATOM 318 CG ASP A 42 -16.014 -4.067 -8.916 1.00 0.00 C
|
| 320 |
+
ATOM 319 OD1 ASP A 42 -16.251 -3.019 -9.555 1.00 0.00 O
|
| 321 |
+
ATOM 320 OD2 ASP A 42 -16.327 -5.199 -9.344 1.00 0.00 O
|
| 322 |
+
ATOM 321 N VAL A 43 -14.916 -2.097 -5.108 1.00 0.00 N
|
| 323 |
+
ATOM 322 CA VAL A 43 -14.739 -2.069 -3.660 1.00 0.00 C
|
| 324 |
+
ATOM 323 C VAL A 43 -15.747 -3.007 -3.000 1.00 0.00 C
|
| 325 |
+
ATOM 324 CB VAL A 43 -14.894 -0.639 -3.096 1.00 0.00 C
|
| 326 |
+
ATOM 325 O VAL A 43 -16.950 -2.740 -3.005 1.00 0.00 O
|
| 327 |
+
ATOM 326 CG1 VAL A 43 -14.717 -0.635 -1.580 1.00 0.00 C
|
| 328 |
+
ATOM 327 CG2 VAL A 43 -13.892 0.306 -3.758 1.00 0.00 C
|
| 329 |
+
ATOM 328 N ALA A 44 -15.232 -4.129 -2.437 1.00 0.00 N
|
| 330 |
+
ATOM 329 CA ALA A 44 -16.088 -5.138 -1.820 1.00 0.00 C
|
| 331 |
+
ATOM 330 C ALA A 44 -16.626 -4.656 -0.477 1.00 0.00 C
|
| 332 |
+
ATOM 331 CB ALA A 44 -15.324 -6.448 -1.644 1.00 0.00 C
|
| 333 |
+
ATOM 332 O ALA A 44 -17.748 -4.992 -0.093 1.00 0.00 O
|
| 334 |
+
ATOM 333 N PHE A 45 -15.864 -3.946 0.225 1.00 0.00 N
|
| 335 |
+
ATOM 334 CA PHE A 45 -16.237 -3.373 1.512 1.00 0.00 C
|
| 336 |
+
ATOM 335 C PHE A 45 -15.545 -2.031 1.728 1.00 0.00 C
|
| 337 |
+
ATOM 336 CB PHE A 45 -15.885 -4.333 2.652 1.00 0.00 C
|
| 338 |
+
ATOM 337 O PHE A 45 -14.316 -1.964 1.798 1.00 0.00 O
|
| 339 |
+
ATOM 338 CG PHE A 45 -16.166 -3.777 4.022 1.00 0.00 C
|
| 340 |
+
ATOM 339 CD1 PHE A 45 -17.198 -2.870 4.222 1.00 0.00 C
|
| 341 |
+
ATOM 340 CD2 PHE A 45 -15.396 -4.165 5.112 1.00 0.00 C
|
| 342 |
+
ATOM 341 CE1 PHE A 45 -17.460 -2.354 5.489 1.00 0.00 C
|
| 343 |
+
ATOM 342 CE2 PHE A 45 -15.652 -3.653 6.381 1.00 0.00 C
|
| 344 |
+
ATOM 343 CZ PHE A 45 -16.683 -2.747 6.567 1.00 0.00 C
|
| 345 |
+
ATOM 344 N HIS A 46 -16.413 -1.055 1.769 1.00 0.00 N
|
| 346 |
+
ATOM 345 CA HIS A 46 -15.997 0.298 2.119 1.00 0.00 C
|
| 347 |
+
ATOM 346 C HIS A 46 -16.363 0.631 3.562 1.00 0.00 C
|
| 348 |
+
ATOM 347 CB HIS A 46 -16.628 1.317 1.168 1.00 0.00 C
|
| 349 |
+
ATOM 348 O HIS A 46 -17.544 0.666 3.915 1.00 0.00 O
|
| 350 |
+
ATOM 349 CG HIS A 46 -16.284 2.735 1.494 1.00 0.00 C
|
| 351 |
+
ATOM 350 CD2 HIS A 46 -17.012 3.715 2.081 1.00 0.00 C
|
| 352 |
+
ATOM 351 ND1 HIS A 46 -15.054 3.288 1.208 1.00 0.00 N
|
| 353 |
+
ATOM 352 CE1 HIS A 46 -15.042 4.549 1.606 1.00 0.00 C
|
| 354 |
+
ATOM 353 NE2 HIS A 46 -16.218 4.833 2.139 1.00 0.00 N
|
| 355 |
+
ATOM 354 N PHE A 47 -15.387 0.861 4.396 1.00 0.00 N
|
| 356 |
+
ATOM 355 CA PHE A 47 -15.518 1.328 5.772 1.00 0.00 C
|
| 357 |
+
ATOM 356 C PHE A 47 -15.016 2.761 5.906 1.00 0.00 C
|
| 358 |
+
ATOM 357 CB PHE A 47 -14.751 0.410 6.728 1.00 0.00 C
|
| 359 |
+
ATOM 358 O PHE A 47 -13.816 3.017 5.788 1.00 0.00 O
|
| 360 |
+
ATOM 359 CG PHE A 47 -14.786 0.863 8.163 1.00 0.00 C
|
| 361 |
+
ATOM 360 CD1 PHE A 47 -15.883 0.583 8.967 1.00 0.00 C
|
| 362 |
+
ATOM 361 CD2 PHE A 47 -13.720 1.568 8.706 1.00 0.00 C
|
| 363 |
+
ATOM 362 CE1 PHE A 47 -15.918 1.000 10.296 1.00 0.00 C
|
| 364 |
+
ATOM 363 CE2 PHE A 47 -13.748 1.989 10.033 1.00 0.00 C
|
| 365 |
+
ATOM 364 CZ PHE A 47 -14.848 1.705 10.826 1.00 0.00 C
|
| 366 |
+
ATOM 365 N ASN A 48 -15.933 3.651 6.174 1.00 0.00 N
|
| 367 |
+
ATOM 366 CA ASN A 48 -15.619 5.066 6.011 1.00 0.00 C
|
| 368 |
+
ATOM 367 C ASN A 48 -16.109 5.890 7.199 1.00 0.00 C
|
| 369 |
+
ATOM 368 CB ASN A 48 -16.217 5.604 4.710 1.00 0.00 C
|
| 370 |
+
ATOM 369 O ASN A 48 -17.184 6.489 7.143 1.00 0.00 O
|
| 371 |
+
ATOM 370 CG ASN A 48 -15.793 7.029 4.415 1.00 0.00 C
|
| 372 |
+
ATOM 371 ND2 ASN A 48 -14.611 7.406 4.892 1.00 0.00 N
|
| 373 |
+
ATOM 372 OD1 ASN A 48 -16.520 7.784 3.765 1.00 0.00 O
|
| 374 |
+
ATOM 373 N PRO A 49 -15.295 6.002 8.328 1.00 0.00 N
|
| 375 |
+
ATOM 374 CA PRO A 49 -15.593 6.968 9.387 1.00 0.00 C
|
| 376 |
+
ATOM 375 C PRO A 49 -15.508 8.416 8.908 1.00 0.00 C
|
| 377 |
+
ATOM 376 CB PRO A 49 -14.521 6.679 10.442 1.00 0.00 C
|
| 378 |
+
ATOM 377 O PRO A 49 -14.475 8.835 8.379 1.00 0.00 O
|
| 379 |
+
ATOM 378 CG PRO A 49 -14.036 5.300 10.125 1.00 0.00 C
|
| 380 |
+
ATOM 379 CD PRO A 49 -14.065 5.116 8.635 1.00 0.00 C
|
| 381 |
+
ATOM 380 N ARG A 50 -16.563 9.080 9.046 1.00 0.00 N
|
| 382 |
+
ATOM 381 CA ARG A 50 -16.690 10.487 8.681 1.00 0.00 C
|
| 383 |
+
ATOM 382 C ARG A 50 -16.905 11.356 9.916 1.00 0.00 C
|
| 384 |
+
ATOM 383 CB ARG A 50 -17.843 10.684 7.694 1.00 0.00 C
|
| 385 |
+
ATOM 384 O ARG A 50 -17.894 11.192 10.632 1.00 0.00 O
|
| 386 |
+
ATOM 385 CG ARG A 50 -17.723 9.848 6.431 1.00 0.00 C
|
| 387 |
+
ATOM 386 CD ARG A 50 -18.918 10.044 5.508 1.00 0.00 C
|
| 388 |
+
ATOM 387 NE ARG A 50 -18.842 9.178 4.336 1.00 0.00 N
|
| 389 |
+
ATOM 388 NH1 ARG A 50 -20.956 9.695 3.561 1.00 0.00 N
|
| 390 |
+
ATOM 389 NH2 ARG A 50 -19.637 8.216 2.407 1.00 0.00 N
|
| 391 |
+
ATOM 390 CZ ARG A 50 -19.812 9.032 3.437 1.00 0.00 C
|
| 392 |
+
ATOM 391 N PHE A 51 -16.048 12.308 10.085 1.00 0.00 N
|
| 393 |
+
ATOM 392 CA PHE A 51 -16.020 13.087 11.316 1.00 0.00 C
|
| 394 |
+
ATOM 393 C PHE A 51 -16.971 14.275 11.227 1.00 0.00 C
|
| 395 |
+
ATOM 394 CB PHE A 51 -14.599 13.574 11.615 1.00 0.00 C
|
| 396 |
+
ATOM 395 O PHE A 51 -17.376 14.831 12.249 1.00 0.00 O
|
| 397 |
+
ATOM 396 CG PHE A 51 -13.651 12.474 12.014 1.00 0.00 C
|
| 398 |
+
ATOM 397 CD1 PHE A 51 -13.208 12.362 13.325 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD2 PHE A 51 -13.205 11.553 11.075 1.00 0.00 C
|
| 400 |
+
ATOM 399 CE1 PHE A 51 -12.332 11.345 13.697 1.00 0.00 C
|
| 401 |
+
ATOM 400 CE2 PHE A 51 -12.329 10.534 11.440 1.00 0.00 C
|
| 402 |
+
ATOM 401 CZ PHE A 51 -11.893 10.433 12.751 1.00 0.00 C
|
| 403 |
+
ATOM 402 N ASN A 52 -17.318 14.655 10.031 1.00 0.00 N
|
| 404 |
+
ATOM 403 CA ASN A 52 -18.208 15.797 9.857 1.00 0.00 C
|
| 405 |
+
ATOM 404 C ASN A 52 -19.074 15.647 8.609 1.00 0.00 C
|
| 406 |
+
ATOM 405 CB ASN A 52 -17.405 17.099 9.791 1.00 0.00 C
|
| 407 |
+
ATOM 406 O ASN A 52 -18.745 16.185 7.550 1.00 0.00 O
|
| 408 |
+
ATOM 407 CG ASN A 52 -18.282 18.331 9.894 1.00 0.00 C
|
| 409 |
+
ATOM 408 ND2 ASN A 52 -17.694 19.497 9.655 1.00 0.00 N
|
| 410 |
+
ATOM 409 OD1 ASN A 52 -19.476 18.236 10.187 1.00 0.00 O
|
| 411 |
+
ATOM 410 N GLU A 53 -20.028 14.712 8.676 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA GLU A 53 -21.053 14.650 7.639 1.00 0.00 C
|
| 413 |
+
ATOM 412 C GLU A 53 -22.324 15.373 8.074 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB GLU A 53 -21.370 13.196 7.283 1.00 0.00 C
|
| 415 |
+
ATOM 414 O GLU A 53 -23.060 14.883 8.934 1.00 0.00 O
|
| 416 |
+
ATOM 415 CG GLU A 53 -22.392 13.045 6.164 1.00 0.00 C
|
| 417 |
+
ATOM 416 CD GLU A 53 -22.694 11.596 5.818 1.00 0.00 C
|
| 418 |
+
ATOM 417 OE1 GLU A 53 -22.121 11.075 4.835 1.00 0.00 O
|
| 419 |
+
ATOM 418 OE2 GLU A 53 -23.511 10.977 6.537 1.00 0.00 O
|
| 420 |
+
ATOM 419 N ASN A 54 -22.699 16.413 7.425 1.00 0.00 N
|
| 421 |
+
ATOM 420 CA ASN A 54 -23.853 17.210 7.829 1.00 0.00 C
|
| 422 |
+
ATOM 421 C ASN A 54 -23.868 17.453 9.335 1.00 0.00 C
|
| 423 |
+
ATOM 422 CB ASN A 54 -25.153 16.535 7.387 1.00 0.00 C
|
| 424 |
+
ATOM 423 O ASN A 54 -24.887 17.239 9.993 1.00 0.00 O
|
| 425 |
+
ATOM 424 CG ASN A 54 -25.250 16.384 5.882 1.00 0.00 C
|
| 426 |
+
ATOM 425 ND2 ASN A 54 -25.806 15.264 5.433 1.00 0.00 N
|
| 427 |
+
ATOM 426 OD1 ASN A 54 -24.829 17.265 5.129 1.00 0.00 O
|
| 428 |
+
ATOM 427 N ASN A 55 -22.793 17.733 9.945 1.00 0.00 N
|
| 429 |
+
ATOM 428 CA ASN A 55 -22.588 18.101 11.342 1.00 0.00 C
|
| 430 |
+
ATOM 429 C ASN A 55 -22.754 16.899 12.267 1.00 0.00 C
|
| 431 |
+
ATOM 430 CB ASN A 55 -23.548 19.220 11.749 1.00 0.00 C
|
| 432 |
+
ATOM 431 O ASN A 55 -23.133 17.052 13.429 1.00 0.00 O
|
| 433 |
+
ATOM 432 CG ASN A 55 -23.259 20.526 11.036 1.00 0.00 C
|
| 434 |
+
ATOM 433 ND2 ASN A 55 -24.294 21.329 10.825 1.00 0.00 N
|
| 435 |
+
ATOM 434 OD1 ASN A 55 -22.112 20.811 10.677 1.00 0.00 O
|
| 436 |
+
ATOM 435 N ARG A 56 -22.559 15.774 11.772 1.00 0.00 N
|
| 437 |
+
ATOM 436 CA ARG A 56 -22.617 14.570 12.595 1.00 0.00 C
|
| 438 |
+
ATOM 437 C ARG A 56 -21.485 13.611 12.241 1.00 0.00 C
|
| 439 |
+
ATOM 438 CB ARG A 56 -23.967 13.871 12.431 1.00 0.00 C
|
| 440 |
+
ATOM 439 O ARG A 56 -20.999 13.607 11.108 1.00 0.00 O
|
| 441 |
+
ATOM 440 CG ARG A 56 -24.227 13.355 11.024 1.00 0.00 C
|
| 442 |
+
ATOM 441 CD ARG A 56 -25.598 12.703 10.907 1.00 0.00 C
|
| 443 |
+
ATOM 442 NE ARG A 56 -25.833 12.180 9.565 1.00 0.00 N
|
| 444 |
+
ATOM 443 NH1 ARG A 56 -27.761 11.037 10.123 1.00 0.00 N
|
| 445 |
+
ATOM 444 NH2 ARG A 56 -26.973 10.981 7.972 1.00 0.00 N
|
| 446 |
+
ATOM 445 CZ ARG A 56 -26.855 11.400 9.223 1.00 0.00 C
|
| 447 |
+
ATOM 446 N ARG A 57 -21.062 12.883 13.201 1.00 0.00 N
|
| 448 |
+
ATOM 447 CA ARG A 57 -20.109 11.798 12.997 1.00 0.00 C
|
| 449 |
+
ATOM 448 C ARG A 57 -20.825 10.492 12.673 1.00 0.00 C
|
| 450 |
+
ATOM 449 CB ARG A 57 -19.226 11.619 14.235 1.00 0.00 C
|
| 451 |
+
ATOM 450 O ARG A 57 -21.788 10.122 13.348 1.00 0.00 O
|
| 452 |
+
ATOM 451 CG ARG A 57 -18.420 12.854 14.601 1.00 0.00 C
|
| 453 |
+
ATOM 452 CD ARG A 57 -17.486 12.592 15.775 1.00 0.00 C
|
| 454 |
+
ATOM 453 NE ARG A 57 -18.226 12.311 17.000 1.00 0.00 N
|
| 455 |
+
ATOM 454 NH1 ARG A 57 -16.348 12.024 18.315 1.00 0.00 N
|
| 456 |
+
ATOM 455 NH2 ARG A 57 -18.438 11.807 19.231 1.00 0.00 N
|
| 457 |
+
ATOM 456 CZ ARG A 57 -17.669 12.048 18.179 1.00 0.00 C
|
| 458 |
+
ATOM 457 N VAL A 58 -20.333 9.790 11.700 1.00 0.00 N
|
| 459 |
+
ATOM 458 CA VAL A 58 -20.983 8.563 11.253 1.00 0.00 C
|
| 460 |
+
ATOM 459 C VAL A 58 -19.968 7.668 10.546 1.00 0.00 C
|
| 461 |
+
ATOM 460 CB VAL A 58 -22.176 8.861 10.316 1.00 0.00 C
|
| 462 |
+
ATOM 461 O VAL A 58 -18.970 8.155 10.010 1.00 0.00 O
|
| 463 |
+
ATOM 462 CG1 VAL A 58 -21.701 9.562 9.044 1.00 0.00 C
|
| 464 |
+
ATOM 463 CG2 VAL A 58 -22.919 7.571 9.973 1.00 0.00 C
|
| 465 |
+
ATOM 464 N ILE A 59 -20.221 6.478 10.606 1.00 0.00 N
|
| 466 |
+
ATOM 465 CA ILE A 59 -19.456 5.544 9.788 1.00 0.00 C
|
| 467 |
+
ATOM 466 C ILE A 59 -20.330 5.017 8.652 1.00 0.00 C
|
| 468 |
+
ATOM 467 CB ILE A 59 -18.910 4.371 10.632 1.00 0.00 C
|
| 469 |
+
ATOM 468 O ILE A 59 -21.411 4.473 8.893 1.00 0.00 O
|
| 470 |
+
ATOM 469 CG1 ILE A 59 -17.982 4.892 11.735 1.00 0.00 C
|
| 471 |
+
ATOM 470 CG2 ILE A 59 -18.185 3.356 9.742 1.00 0.00 C
|
| 472 |
+
ATOM 471 CD1 ILE A 59 -17.619 3.850 12.783 1.00 0.00 C
|
| 473 |
+
ATOM 472 N VAL A 60 -19.829 5.182 7.390 1.00 0.00 N
|
| 474 |
+
ATOM 473 CA VAL A 60 -20.561 4.734 6.211 1.00 0.00 C
|
| 475 |
+
ATOM 474 C VAL A 60 -19.893 3.492 5.627 1.00 0.00 C
|
| 476 |
+
ATOM 475 CB VAL A 60 -20.648 5.846 5.141 1.00 0.00 C
|
| 477 |
+
ATOM 476 O VAL A 60 -18.688 3.495 5.361 1.00 0.00 O
|
| 478 |
+
ATOM 477 CG1 VAL A 60 -21.393 5.347 3.904 1.00 0.00 C
|
| 479 |
+
ATOM 478 CG2 VAL A 60 -21.329 7.086 5.715 1.00 0.00 C
|
| 480 |
+
ATOM 479 N CYS A 61 -20.699 2.465 5.396 1.00 0.00 N
|
| 481 |
+
ATOM 480 CA CYS A 61 -20.247 1.246 4.736 1.00 0.00 C
|
| 482 |
+
ATOM 481 C CYS A 61 -21.004 1.019 3.433 1.00 0.00 C
|
| 483 |
+
ATOM 482 CB CYS A 61 -20.425 0.040 5.657 1.00 0.00 C
|
| 484 |
+
ATOM 483 O CYS A 61 -22.206 1.278 3.355 1.00 0.00 O
|
| 485 |
+
ATOM 484 SG CYS A 61 -19.523 0.175 7.216 1.00 0.00 S
|
| 486 |
+
ATOM 485 N ASN A 62 -20.308 0.596 2.484 1.00 0.00 N
|
| 487 |
+
ATOM 486 CA ASN A 62 -20.919 0.378 1.176 1.00 0.00 C
|
| 488 |
+
ATOM 487 C ASN A 62 -20.081 -0.563 0.316 1.00 0.00 C
|
| 489 |
+
ATOM 488 CB ASN A 62 -21.131 1.711 0.454 1.00 0.00 C
|
| 490 |
+
ATOM 489 O ASN A 62 -19.013 -1.010 0.736 1.00 0.00 O
|
| 491 |
+
ATOM 490 CG ASN A 62 -22.334 1.691 -0.467 1.00 0.00 C
|
| 492 |
+
ATOM 491 ND2 ASN A 62 -22.938 2.855 -0.679 1.00 0.00 N
|
| 493 |
+
ATOM 492 OD1 ASN A 62 -22.720 0.639 -0.983 1.00 0.00 O
|
| 494 |
+
ATOM 493 N THR A 63 -20.592 -0.898 -0.791 1.00 0.00 N
|
| 495 |
+
ATOM 494 CA THR A 63 -19.946 -1.644 -1.866 1.00 0.00 C
|
| 496 |
+
ATOM 495 C THR A 63 -20.035 -0.881 -3.184 1.00 0.00 C
|
| 497 |
+
ATOM 496 CB THR A 63 -20.575 -3.039 -2.033 1.00 0.00 C
|
| 498 |
+
ATOM 497 O THR A 63 -21.077 -0.303 -3.503 1.00 0.00 O
|
| 499 |
+
ATOM 498 CG2 THR A 63 -19.929 -3.799 -3.186 1.00 0.00 C
|
| 500 |
+
ATOM 499 OG1 THR A 63 -20.395 -3.786 -0.823 1.00 0.00 O
|
| 501 |
+
ATOM 500 N LYS A 64 -18.973 -0.905 -3.869 1.00 0.00 N
|
| 502 |
+
ATOM 501 CA LYS A 64 -18.934 -0.263 -5.181 1.00 0.00 C
|
| 503 |
+
ATOM 502 C LYS A 64 -18.655 -1.282 -6.282 1.00 0.00 C
|
| 504 |
+
ATOM 503 CB LYS A 64 -17.877 0.841 -5.206 1.00 0.00 C
|
| 505 |
+
ATOM 504 O LYS A 64 -17.571 -1.868 -6.331 1.00 0.00 O
|
| 506 |
+
ATOM 505 CG LYS A 64 -17.929 1.720 -6.448 1.00 0.00 C
|
| 507 |
+
ATOM 506 CD LYS A 64 -16.860 2.803 -6.412 1.00 0.00 C
|
| 508 |
+
ATOM 507 CE LYS A 64 -16.855 3.627 -7.692 1.00 0.00 C
|
| 509 |
+
ATOM 508 NZ LYS A 64 -15.650 4.505 -7.782 1.00 0.00 N
|
| 510 |
+
ATOM 509 N LEU A 65 -19.556 -1.388 -7.163 1.00 0.00 N
|
| 511 |
+
ATOM 510 CA LEU A 65 -19.425 -2.258 -8.326 1.00 0.00 C
|
| 512 |
+
ATOM 511 C LEU A 65 -19.604 -1.467 -9.619 1.00 0.00 C
|
| 513 |
+
ATOM 512 CB LEU A 65 -20.450 -3.394 -8.264 1.00 0.00 C
|
| 514 |
+
ATOM 513 O LEU A 65 -20.536 -0.670 -9.740 1.00 0.00 O
|
| 515 |
+
ATOM 514 CG LEU A 65 -20.356 -4.325 -7.054 1.00 0.00 C
|
| 516 |
+
ATOM 515 CD1 LEU A 65 -21.534 -5.294 -7.039 1.00 0.00 C
|
| 517 |
+
ATOM 516 CD2 LEU A 65 -19.033 -5.084 -7.064 1.00 0.00 C
|
| 518 |
+
ATOM 517 N ASP A 66 -18.705 -1.727 -10.538 1.00 0.00 N
|
| 519 |
+
ATOM 518 CA ASP A 66 -18.774 -1.068 -11.839 1.00 0.00 C
|
| 520 |
+
ATOM 519 C ASP A 66 -18.964 0.439 -11.682 1.00 0.00 C
|
| 521 |
+
ATOM 520 CB ASP A 66 -19.908 -1.657 -12.680 1.00 0.00 C
|
| 522 |
+
ATOM 521 O ASP A 66 -19.853 1.026 -12.303 1.00 0.00 O
|
| 523 |
+
ATOM 522 CG ASP A 66 -19.682 -3.114 -13.045 1.00 0.00 C
|
| 524 |
+
ATOM 523 OD1 ASP A 66 -18.540 -3.485 -13.393 1.00 0.00 O
|
| 525 |
+
ATOM 524 OD2 ASP A 66 -20.655 -3.897 -12.988 1.00 0.00 O
|
| 526 |
+
ATOM 525 N ASN A 67 -18.320 1.084 -10.803 1.00 0.00 N
|
| 527 |
+
ATOM 526 CA ASN A 67 -18.243 2.517 -10.537 1.00 0.00 C
|
| 528 |
+
ATOM 527 C ASN A 67 -19.552 3.052 -9.966 1.00 0.00 C
|
| 529 |
+
ATOM 528 CB ASN A 67 -17.867 3.281 -11.808 1.00 0.00 C
|
| 530 |
+
ATOM 529 O ASN A 67 -19.827 4.251 -10.047 1.00 0.00 O
|
| 531 |
+
ATOM 530 CG ASN A 67 -16.418 3.079 -12.205 1.00 0.00 C
|
| 532 |
+
ATOM 531 ND2 ASN A 67 -16.140 3.165 -13.500 1.00 0.00 N
|
| 533 |
+
ATOM 532 OD1 ASN A 67 -15.555 2.847 -11.353 1.00 0.00 O
|
| 534 |
+
ATOM 533 N ASN A 68 -20.310 2.128 -9.473 1.00 0.00 N
|
| 535 |
+
ATOM 534 CA ASN A 68 -21.560 2.543 -8.844 1.00 0.00 C
|
| 536 |
+
ATOM 535 C ASN A 68 -21.644 2.068 -7.396 1.00 0.00 C
|
| 537 |
+
ATOM 536 CB ASN A 68 -22.759 2.028 -9.643 1.00 0.00 C
|
| 538 |
+
ATOM 537 O ASN A 68 -21.531 0.871 -7.124 1.00 0.00 O
|
| 539 |
+
ATOM 538 CG ASN A 68 -22.853 2.650 -11.021 1.00 0.00 C
|
| 540 |
+
ATOM 539 ND2 ASN A 68 -22.904 1.810 -12.049 1.00 0.00 N
|
| 541 |
+
ATOM 540 OD1 ASN A 68 -22.879 3.876 -11.164 1.00 0.00 O
|
| 542 |
+
ATOM 541 N TRP A 69 -21.837 2.944 -6.523 1.00 0.00 N
|
| 543 |
+
ATOM 542 CA TRP A 69 -22.070 2.620 -5.120 1.00 0.00 C
|
| 544 |
+
ATOM 543 C TRP A 69 -23.435 1.968 -4.931 1.00 0.00 C
|
| 545 |
+
ATOM 544 CB TRP A 69 -21.965 3.876 -4.251 1.00 0.00 C
|
| 546 |
+
ATOM 545 O TRP A 69 -24.391 2.298 -5.637 1.00 0.00 O
|
| 547 |
+
ATOM 546 CG TRP A 69 -20.569 4.403 -4.108 1.00 0.00 C
|
| 548 |
+
ATOM 547 CD1 TRP A 69 -20.067 5.560 -4.637 1.00 0.00 C
|
| 549 |
+
ATOM 548 CD2 TRP A 69 -19.494 3.789 -3.392 1.00 0.00 C
|
| 550 |
+
ATOM 549 CE2 TRP A 69 -18.367 4.629 -3.527 1.00 0.00 C
|
| 551 |
+
ATOM 550 CE3 TRP A 69 -19.373 2.608 -2.647 1.00 0.00 C
|
| 552 |
+
ATOM 551 NE1 TRP A 69 -18.742 5.702 -4.292 1.00 0.00 N
|
| 553 |
+
ATOM 552 CH2 TRP A 69 -17.044 3.164 -2.222 1.00 0.00 C
|
| 554 |
+
ATOM 553 CZ2 TRP A 69 -17.134 4.325 -2.945 1.00 0.00 C
|
| 555 |
+
ATOM 554 CZ3 TRP A 69 -18.146 2.308 -2.067 1.00 0.00 C
|
| 556 |
+
ATOM 555 N GLY A 70 -23.465 1.088 -4.072 1.00 0.00 N
|
| 557 |
+
ATOM 556 CA GLY A 70 -24.716 0.444 -3.705 1.00 0.00 C
|
| 558 |
+
ATOM 557 C GLY A 70 -25.419 1.123 -2.545 1.00 0.00 C
|
| 559 |
+
ATOM 558 O GLY A 70 -25.248 2.324 -2.325 1.00 0.00 O
|
| 560 |
+
ATOM 559 N ARG A 71 -26.245 0.317 -1.849 1.00 0.00 N
|
| 561 |
+
ATOM 560 CA ARG A 71 -26.958 0.832 -0.684 1.00 0.00 C
|
| 562 |
+
ATOM 561 C ARG A 71 -26.011 1.026 0.495 1.00 0.00 C
|
| 563 |
+
ATOM 562 CB ARG A 71 -28.098 -0.110 -0.291 1.00 0.00 C
|
| 564 |
+
ATOM 563 O ARG A 71 -25.325 0.089 0.909 1.00 0.00 O
|
| 565 |
+
ATOM 564 CG ARG A 71 -28.949 0.399 0.861 1.00 0.00 C
|
| 566 |
+
ATOM 565 CD ARG A 71 -30.062 -0.576 1.215 1.00 0.00 C
|
| 567 |
+
ATOM 566 NE ARG A 71 -30.753 -0.185 2.439 1.00 0.00 N
|
| 568 |
+
ATOM 567 NH1 ARG A 71 -32.013 -2.115 2.592 1.00 0.00 N
|
| 569 |
+
ATOM 568 NH2 ARG A 71 -32.232 -0.470 4.174 1.00 0.00 N
|
| 570 |
+
ATOM 569 CZ ARG A 71 -31.664 -0.924 3.065 1.00 0.00 C
|
| 571 |
+
ATOM 570 N GLU A 72 -26.062 2.176 1.101 1.00 0.00 N
|
| 572 |
+
ATOM 571 CA GLU A 72 -25.219 2.497 2.249 1.00 0.00 C
|
| 573 |
+
ATOM 572 C GLU A 72 -25.733 1.820 3.517 1.00 0.00 C
|
| 574 |
+
ATOM 573 CB GLU A 72 -25.144 4.011 2.454 1.00 0.00 C
|
| 575 |
+
ATOM 574 O GLU A 72 -26.944 1.687 3.709 1.00 0.00 O
|
| 576 |
+
ATOM 575 CG GLU A 72 -24.418 4.748 1.338 1.00 0.00 C
|
| 577 |
+
ATOM 576 CD GLU A 72 -24.255 6.235 1.607 1.00 0.00 C
|
| 578 |
+
ATOM 577 OE1 GLU A 72 -24.950 6.770 2.500 1.00 0.00 O
|
| 579 |
+
ATOM 578 OE2 GLU A 72 -23.425 6.870 0.918 1.00 0.00 O
|
| 580 |
+
ATOM 579 N GLU A 73 -24.891 1.378 4.304 1.00 0.00 N
|
| 581 |
+
ATOM 580 CA GLU A 73 -25.144 1.038 5.701 1.00 0.00 C
|
| 582 |
+
ATOM 581 C GLU A 73 -24.421 1.998 6.641 1.00 0.00 C
|
| 583 |
+
ATOM 582 CB GLU A 73 -24.717 -0.403 5.991 1.00 0.00 C
|
| 584 |
+
ATOM 583 O GLU A 73 -23.212 2.203 6.519 1.00 0.00 O
|
| 585 |
+
ATOM 584 CG GLU A 73 -25.487 -1.445 5.193 1.00 0.00 C
|
| 586 |
+
ATOM 585 CD GLU A 73 -25.108 -2.874 5.547 1.00 0.00 C
|
| 587 |
+
ATOM 586 OE1 GLU A 73 -24.600 -3.106 6.668 1.00 0.00 O
|
| 588 |
+
ATOM 587 OE2 GLU A 73 -25.318 -3.768 4.697 1.00 0.00 O
|
| 589 |
+
ATOM 588 N ARG A 74 -25.171 2.528 7.600 1.00 0.00 N
|
| 590 |
+
ATOM 589 CA ARG A 74 -24.612 3.580 8.444 1.00 0.00 C
|
| 591 |
+
ATOM 590 C ARG A 74 -24.593 3.154 9.909 1.00 0.00 C
|
| 592 |
+
ATOM 591 CB ARG A 74 -25.410 4.877 8.287 1.00 0.00 C
|
| 593 |
+
ATOM 592 O ARG A 74 -25.567 2.586 10.409 1.00 0.00 O
|
| 594 |
+
ATOM 593 CG ARG A 74 -25.351 5.469 6.888 1.00 0.00 C
|
| 595 |
+
ATOM 594 CD ARG A 74 -26.206 6.724 6.771 1.00 0.00 C
|
| 596 |
+
ATOM 595 NE ARG A 74 -26.077 7.343 5.455 1.00 0.00 N
|
| 597 |
+
ATOM 596 NH1 ARG A 74 -24.959 9.216 6.217 1.00 0.00 N
|
| 598 |
+
ATOM 597 NH2 ARG A 74 -25.427 8.983 3.985 1.00 0.00 N
|
| 599 |
+
ATOM 598 CZ ARG A 74 -25.488 8.512 5.222 1.00 0.00 C
|
| 600 |
+
ATOM 599 N GLN A 75 -23.532 3.432 10.597 1.00 0.00 N
|
| 601 |
+
ATOM 600 CA GLN A 75 -23.285 3.133 12.004 1.00 0.00 C
|
| 602 |
+
ATOM 601 C GLN A 75 -23.069 4.412 12.809 1.00 0.00 C
|
| 603 |
+
ATOM 602 CB GLN A 75 -22.075 2.210 12.152 1.00 0.00 C
|
| 604 |
+
ATOM 603 O GLN A 75 -22.179 5.206 12.496 1.00 0.00 O
|
| 605 |
+
ATOM 604 CG GLN A 75 -21.615 2.024 13.592 1.00 0.00 C
|
| 606 |
+
ATOM 605 CD GLN A 75 -22.663 1.355 14.461 1.00 0.00 C
|
| 607 |
+
ATOM 606 NE2 GLN A 75 -22.397 0.117 14.864 1.00 0.00 N
|
| 608 |
+
ATOM 607 OE1 GLN A 75 -23.702 1.946 14.770 1.00 0.00 O
|
| 609 |
+
ATOM 608 N SER A 76 -23.911 4.540 13.829 1.00 0.00 N
|
| 610 |
+
ATOM 609 CA SER A 76 -23.902 5.800 14.563 1.00 0.00 C
|
| 611 |
+
ATOM 610 C SER A 76 -22.852 5.789 15.668 1.00 0.00 C
|
| 612 |
+
ATOM 611 CB SER A 76 -25.281 6.082 15.162 1.00 0.00 C
|
| 613 |
+
ATOM 612 O SER A 76 -22.397 6.846 16.111 1.00 0.00 O
|
| 614 |
+
ATOM 613 OG SER A 76 -25.698 5.010 15.990 1.00 0.00 O
|
| 615 |
+
ATOM 614 N VAL A 77 -22.472 4.577 16.228 1.00 0.00 N
|
| 616 |
+
ATOM 615 CA VAL A 77 -21.379 4.510 17.192 1.00 0.00 C
|
| 617 |
+
ATOM 616 C VAL A 77 -20.064 4.886 16.512 1.00 0.00 C
|
| 618 |
+
ATOM 617 CB VAL A 77 -21.268 3.106 17.828 1.00 0.00 C
|
| 619 |
+
ATOM 618 O VAL A 77 -19.680 4.275 15.511 1.00 0.00 O
|
| 620 |
+
ATOM 619 CG1 VAL A 77 -20.089 3.044 18.798 1.00 0.00 C
|
| 621 |
+
ATOM 620 CG2 VAL A 77 -22.569 2.739 18.540 1.00 0.00 C
|
| 622 |
+
ATOM 621 N PHE A 78 -19.370 5.807 17.021 1.00 0.00 N
|
| 623 |
+
ATOM 622 CA PHE A 78 -18.204 6.400 16.375 1.00 0.00 C
|
| 624 |
+
ATOM 623 C PHE A 78 -17.008 6.408 17.318 1.00 0.00 C
|
| 625 |
+
ATOM 624 CB PHE A 78 -18.515 7.826 15.908 1.00 0.00 C
|
| 626 |
+
ATOM 625 O PHE A 78 -16.790 7.379 18.045 1.00 0.00 O
|
| 627 |
+
ATOM 626 CG PHE A 78 -17.549 8.351 14.880 1.00 0.00 C
|
| 628 |
+
ATOM 627 CD1 PHE A 78 -17.776 8.148 13.524 1.00 0.00 C
|
| 629 |
+
ATOM 628 CD2 PHE A 78 -16.414 9.049 15.271 1.00 0.00 C
|
| 630 |
+
ATOM 629 CE1 PHE A 78 -16.884 8.633 12.572 1.00 0.00 C
|
| 631 |
+
ATOM 630 CE2 PHE A 78 -15.518 9.538 14.324 1.00 0.00 C
|
| 632 |
+
ATOM 631 CZ PHE A 78 -15.754 9.328 12.974 1.00 0.00 C
|
| 633 |
+
ATOM 632 N PRO A 79 -16.181 5.440 17.322 1.00 0.00 N
|
| 634 |
+
ATOM 633 CA PRO A 79 -15.110 5.264 18.306 1.00 0.00 C
|
| 635 |
+
ATOM 634 C PRO A 79 -13.794 5.902 17.868 1.00 0.00 C
|
| 636 |
+
ATOM 635 CB PRO A 79 -14.972 3.743 18.409 1.00 0.00 C
|
| 637 |
+
ATOM 636 O PRO A 79 -12.719 5.410 18.217 1.00 0.00 O
|
| 638 |
+
ATOM 637 CG PRO A 79 -15.296 3.237 17.041 1.00 0.00 C
|
| 639 |
+
ATOM 638 CD PRO A 79 -16.377 4.099 16.456 1.00 0.00 C
|
| 640 |
+
ATOM 639 N PHE A 80 -13.780 6.912 17.045 1.00 0.00 N
|
| 641 |
+
ATOM 640 CA PHE A 80 -12.586 7.598 16.565 1.00 0.00 C
|
| 642 |
+
ATOM 641 C PHE A 80 -12.524 9.020 17.112 1.00 0.00 C
|
| 643 |
+
ATOM 642 CB PHE A 80 -12.557 7.623 15.034 1.00 0.00 C
|
| 644 |
+
ATOM 643 O PHE A 80 -13.517 9.749 17.075 1.00 0.00 O
|
| 645 |
+
ATOM 644 CG PHE A 80 -12.585 6.257 14.404 1.00 0.00 C
|
| 646 |
+
ATOM 645 CD1 PHE A 80 -11.413 5.530 14.233 1.00 0.00 C
|
| 647 |
+
ATOM 646 CD2 PHE A 80 -13.785 5.698 13.983 1.00 0.00 C
|
| 648 |
+
ATOM 647 CE1 PHE A 80 -11.436 4.265 13.650 1.00 0.00 C
|
| 649 |
+
ATOM 648 CE2 PHE A 80 -13.815 4.435 13.400 1.00 0.00 C
|
| 650 |
+
ATOM 649 CZ PHE A 80 -12.641 3.720 13.234 1.00 0.00 C
|
| 651 |
+
ATOM 650 N GLU A 81 -11.378 9.431 17.618 1.00 0.00 N
|
| 652 |
+
ATOM 651 CA GLU A 81 -11.152 10.771 18.150 1.00 0.00 C
|
| 653 |
+
ATOM 652 C GLU A 81 -9.904 11.405 17.542 1.00 0.00 C
|
| 654 |
+
ATOM 653 CB GLU A 81 -11.031 10.731 19.675 1.00 0.00 C
|
| 655 |
+
ATOM 654 O GLU A 81 -8.839 10.785 17.512 1.00 0.00 O
|
| 656 |
+
ATOM 655 CG GLU A 81 -12.320 10.342 20.384 1.00 0.00 C
|
| 657 |
+
ATOM 656 CD GLU A 81 -12.180 10.284 21.897 1.00 0.00 C
|
| 658 |
+
ATOM 657 OE1 GLU A 81 -11.357 11.043 22.459 1.00 0.00 O
|
| 659 |
+
ATOM 658 OE2 GLU A 81 -12.896 9.474 22.526 1.00 0.00 O
|
| 660 |
+
ATOM 659 N SER A 82 -10.086 12.596 17.168 1.00 0.00 N
|
| 661 |
+
ATOM 660 CA SER A 82 -8.970 13.333 16.585 1.00 0.00 C
|
| 662 |
+
ATOM 661 C SER A 82 -7.780 13.380 17.537 1.00 0.00 C
|
| 663 |
+
ATOM 662 CB SER A 82 -9.398 14.755 16.220 1.00 0.00 C
|
| 664 |
+
ATOM 663 O SER A 82 -7.946 13.628 18.734 1.00 0.00 O
|
| 665 |
+
ATOM 664 OG SER A 82 -10.327 14.742 15.150 1.00 0.00 O
|
| 666 |
+
ATOM 665 N GLY A 83 -6.647 13.119 17.046 1.00 0.00 N
|
| 667 |
+
ATOM 666 CA GLY A 83 -5.412 13.178 17.812 1.00 0.00 C
|
| 668 |
+
ATOM 667 C GLY A 83 -5.164 11.935 18.644 1.00 0.00 C
|
| 669 |
+
ATOM 668 O GLY A 83 -4.161 11.847 19.354 1.00 0.00 O
|
| 670 |
+
ATOM 669 N LYS A 84 -6.043 10.950 18.618 1.00 0.00 N
|
| 671 |
+
ATOM 670 CA LYS A 84 -5.937 9.771 19.474 1.00 0.00 C
|
| 672 |
+
ATOM 671 C LYS A 84 -5.629 8.522 18.652 1.00 0.00 C
|
| 673 |
+
ATOM 672 CB LYS A 84 -7.226 9.569 20.272 1.00 0.00 C
|
| 674 |
+
ATOM 673 O LYS A 84 -6.000 8.436 17.481 1.00 0.00 O
|
| 675 |
+
ATOM 674 CG LYS A 84 -7.584 10.739 21.176 1.00 0.00 C
|
| 676 |
+
ATOM 675 CD LYS A 84 -6.564 10.916 22.292 1.00 0.00 C
|
| 677 |
+
ATOM 676 CE LYS A 84 -6.947 12.057 23.225 1.00 0.00 C
|
| 678 |
+
ATOM 677 NZ LYS A 84 -5.968 12.213 24.342 1.00 0.00 N
|
| 679 |
+
ATOM 678 N PRO A 85 -4.914 7.572 19.279 1.00 0.00 N
|
| 680 |
+
ATOM 679 CA PRO A 85 -4.651 6.309 18.586 1.00 0.00 C
|
| 681 |
+
ATOM 680 C PRO A 85 -5.907 5.458 18.411 1.00 0.00 C
|
| 682 |
+
ATOM 681 CB PRO A 85 -3.640 5.609 19.499 1.00 0.00 C
|
| 683 |
+
ATOM 682 O PRO A 85 -6.884 5.636 19.143 1.00 0.00 O
|
| 684 |
+
ATOM 683 CG PRO A 85 -3.923 6.148 20.864 1.00 0.00 C
|
| 685 |
+
ATOM 684 CD PRO A 85 -4.336 7.586 20.735 1.00 0.00 C
|
| 686 |
+
ATOM 685 N PHE A 86 -5.918 4.629 17.495 1.00 0.00 N
|
| 687 |
+
ATOM 686 CA PHE A 86 -6.968 3.638 17.286 1.00 0.00 C
|
| 688 |
+
ATOM 687 C PHE A 86 -6.373 2.295 16.884 1.00 0.00 C
|
| 689 |
+
ATOM 688 CB PHE A 86 -7.955 4.117 16.217 1.00 0.00 C
|
| 690 |
+
ATOM 689 O PHE A 86 -5.236 2.230 16.411 1.00 0.00 O
|
| 691 |
+
ATOM 690 CG PHE A 86 -7.360 4.204 14.837 1.00 0.00 C
|
| 692 |
+
ATOM 691 CD1 PHE A 86 -6.900 5.417 14.339 1.00 0.00 C
|
| 693 |
+
ATOM 692 CD2 PHE A 86 -7.260 3.073 14.038 1.00 0.00 C
|
| 694 |
+
ATOM 693 CE1 PHE A 86 -6.350 5.501 13.063 1.00 0.00 C
|
| 695 |
+
ATOM 694 CE2 PHE A 86 -6.710 3.149 12.762 1.00 0.00 C
|
| 696 |
+
ATOM 695 CZ PHE A 86 -6.256 4.364 12.275 1.00 0.00 C
|
| 697 |
+
ATOM 696 N LYS A 87 -7.078 1.243 17.111 1.00 0.00 N
|
| 698 |
+
ATOM 697 CA LYS A 87 -6.874 -0.114 16.611 1.00 0.00 C
|
| 699 |
+
ATOM 698 C LYS A 87 -8.125 -0.635 15.909 1.00 0.00 C
|
| 700 |
+
ATOM 699 CB LYS A 87 -6.483 -1.054 17.752 1.00 0.00 C
|
| 701 |
+
ATOM 700 O LYS A 87 -9.172 -0.802 16.539 1.00 0.00 O
|
| 702 |
+
ATOM 701 CG LYS A 87 -6.242 -2.491 17.315 1.00 0.00 C
|
| 703 |
+
ATOM 702 CD LYS A 87 -5.703 -3.341 18.458 1.00 0.00 C
|
| 704 |
+
ATOM 703 CE LYS A 87 -6.778 -3.620 19.502 1.00 0.00 C
|
| 705 |
+
ATOM 704 NZ LYS A 87 -6.340 -4.658 20.483 1.00 0.00 N
|
| 706 |
+
ATOM 705 N ILE A 88 -8.038 -0.813 14.613 1.00 0.00 N
|
| 707 |
+
ATOM 706 CA ILE A 88 -9.122 -1.424 13.851 1.00 0.00 C
|
| 708 |
+
ATOM 707 C ILE A 88 -8.795 -2.889 13.571 1.00 0.00 C
|
| 709 |
+
ATOM 708 CB ILE A 88 -9.375 -0.669 12.526 1.00 0.00 C
|
| 710 |
+
ATOM 709 O ILE A 88 -7.691 -3.211 13.123 1.00 0.00 O
|
| 711 |
+
ATOM 710 CG1 ILE A 88 -9.779 0.783 12.808 1.00 0.00 C
|
| 712 |
+
ATOM 711 CG2 ILE A 88 -10.444 -1.383 11.694 1.00 0.00 C
|
| 713 |
+
ATOM 712 CD1 ILE A 88 -9.798 1.671 11.571 1.00 0.00 C
|
| 714 |
+
ATOM 713 N GLN A 89 -9.739 -3.787 13.799 1.00 0.00 N
|
| 715 |
+
ATOM 714 CA GLN A 89 -9.668 -5.201 13.449 1.00 0.00 C
|
| 716 |
+
ATOM 715 C GLN A 89 -10.835 -5.607 12.555 1.00 0.00 C
|
| 717 |
+
ATOM 716 CB GLN A 89 -9.647 -6.066 14.712 1.00 0.00 C
|
| 718 |
+
ATOM 717 O GLN A 89 -11.990 -5.297 12.854 1.00 0.00 O
|
| 719 |
+
ATOM 718 CG GLN A 89 -8.443 -5.817 15.609 1.00 0.00 C
|
| 720 |
+
ATOM 719 CD GLN A 89 -8.573 -6.484 16.965 1.00 0.00 C
|
| 721 |
+
ATOM 720 NE2 GLN A 89 -7.838 -7.573 17.164 1.00 0.00 N
|
| 722 |
+
ATOM 721 OE1 GLN A 89 -9.328 -6.024 17.828 1.00 0.00 O
|
| 723 |
+
ATOM 722 N VAL A 90 -10.520 -6.239 11.466 1.00 0.00 N
|
| 724 |
+
ATOM 723 CA VAL A 90 -11.529 -6.779 10.561 1.00 0.00 C
|
| 725 |
+
ATOM 724 C VAL A 90 -11.357 -8.291 10.439 1.00 0.00 C
|
| 726 |
+
ATOM 725 CB VAL A 90 -11.452 -6.120 9.165 1.00 0.00 C
|
| 727 |
+
ATOM 726 O VAL A 90 -10.331 -8.768 9.947 1.00 0.00 O
|
| 728 |
+
ATOM 727 CG1 VAL A 90 -12.573 -6.631 8.264 1.00 0.00 C
|
| 729 |
+
ATOM 728 CG2 VAL A 90 -11.515 -4.599 9.291 1.00 0.00 C
|
| 730 |
+
ATOM 729 N LEU A 91 -12.311 -8.993 10.931 1.00 0.00 N
|
| 731 |
+
ATOM 730 CA LEU A 91 -12.339 -10.447 10.815 1.00 0.00 C
|
| 732 |
+
ATOM 731 C LEU A 91 -13.210 -10.881 9.641 1.00 0.00 C
|
| 733 |
+
ATOM 732 CB LEU A 91 -12.855 -11.079 12.110 1.00 0.00 C
|
| 734 |
+
ATOM 733 O LEU A 91 -14.366 -10.462 9.532 1.00 0.00 O
|
| 735 |
+
ATOM 734 CG LEU A 91 -12.938 -12.606 12.134 1.00 0.00 C
|
| 736 |
+
ATOM 735 CD1 LEU A 91 -11.550 -13.214 11.962 1.00 0.00 C
|
| 737 |
+
ATOM 736 CD2 LEU A 91 -13.582 -13.087 13.429 1.00 0.00 C
|
| 738 |
+
ATOM 737 N VAL A 92 -12.616 -11.712 8.750 1.00 0.00 N
|
| 739 |
+
ATOM 738 CA VAL A 92 -13.348 -12.229 7.598 1.00 0.00 C
|
| 740 |
+
ATOM 739 C VAL A 92 -14.056 -13.528 7.977 1.00 0.00 C
|
| 741 |
+
ATOM 740 CB VAL A 92 -12.412 -12.466 6.391 1.00 0.00 C
|
| 742 |
+
ATOM 741 O VAL A 92 -13.407 -14.536 8.268 1.00 0.00 O
|
| 743 |
+
ATOM 742 CG1 VAL A 92 -13.205 -12.957 5.182 1.00 0.00 C
|
| 744 |
+
ATOM 743 CG2 VAL A 92 -11.649 -11.187 6.050 1.00 0.00 C
|
| 745 |
+
ATOM 744 N GLU A 93 -15.331 -13.472 8.017 1.00 0.00 N
|
| 746 |
+
ATOM 745 CA GLU A 93 -16.171 -14.645 8.237 1.00 0.00 C
|
| 747 |
+
ATOM 746 C GLU A 93 -16.783 -15.139 6.929 1.00 0.00 C
|
| 748 |
+
ATOM 747 CB GLU A 93 -17.275 -14.333 9.250 1.00 0.00 C
|
| 749 |
+
ATOM 748 O GLU A 93 -16.697 -14.462 5.902 1.00 0.00 O
|
| 750 |
+
ATOM 749 CG GLU A 93 -16.757 -13.998 10.641 1.00 0.00 C
|
| 751 |
+
ATOM 750 CD GLU A 93 -16.340 -15.225 11.437 1.00 0.00 C
|
| 752 |
+
ATOM 751 OE1 GLU A 93 -16.640 -16.361 11.005 1.00 0.00 O
|
| 753 |
+
ATOM 752 OE2 GLU A 93 -15.708 -15.049 12.502 1.00 0.00 O
|
| 754 |
+
ATOM 753 N PRO A 94 -17.344 -16.289 6.915 1.00 0.00 N
|
| 755 |
+
ATOM 754 CA PRO A 94 -17.916 -16.802 5.668 1.00 0.00 C
|
| 756 |
+
ATOM 755 C PRO A 94 -19.006 -15.894 5.101 1.00 0.00 C
|
| 757 |
+
ATOM 756 CB PRO A 94 -18.496 -18.159 6.077 1.00 0.00 C
|
| 758 |
+
ATOM 757 O PRO A 94 -19.154 -15.789 3.880 1.00 0.00 O
|
| 759 |
+
ATOM 758 CG PRO A 94 -17.620 -18.625 7.196 1.00 0.00 C
|
| 760 |
+
ATOM 759 CD PRO A 94 -17.232 -17.435 8.026 1.00 0.00 C
|
| 761 |
+
ATOM 760 N ASP A 95 -19.693 -15.218 5.887 1.00 0.00 N
|
| 762 |
+
ATOM 761 CA ASP A 95 -20.875 -14.511 5.402 1.00 0.00 C
|
| 763 |
+
ATOM 762 C ASP A 95 -20.718 -13.001 5.567 1.00 0.00 C
|
| 764 |
+
ATOM 763 CB ASP A 95 -22.128 -14.994 6.135 1.00 0.00 C
|
| 765 |
+
ATOM 764 O ASP A 95 -21.531 -12.228 5.056 1.00 0.00 O
|
| 766 |
+
ATOM 765 CG ASP A 95 -22.464 -16.446 5.843 1.00 0.00 C
|
| 767 |
+
ATOM 766 OD1 ASP A 95 -22.325 -16.881 4.680 1.00 0.00 O
|
| 768 |
+
ATOM 767 OD2 ASP A 95 -22.873 -17.160 6.784 1.00 0.00 O
|
| 769 |
+
ATOM 768 N HIS A 96 -19.740 -12.513 6.355 1.00 0.00 N
|
| 770 |
+
ATOM 769 CA HIS A 96 -19.649 -11.082 6.626 1.00 0.00 C
|
| 771 |
+
ATOM 770 C HIS A 96 -18.244 -10.695 7.072 1.00 0.00 C
|
| 772 |
+
ATOM 771 CB HIS A 96 -20.669 -10.674 7.690 1.00 0.00 C
|
| 773 |
+
ATOM 772 O HIS A 96 -17.433 -11.561 7.411 1.00 0.00 O
|
| 774 |
+
ATOM 773 CG HIS A 96 -20.494 -11.385 8.994 1.00 0.00 C
|
| 775 |
+
ATOM 774 CD2 HIS A 96 -19.840 -11.023 10.123 1.00 0.00 C
|
| 776 |
+
ATOM 775 ND1 HIS A 96 -21.029 -12.630 9.240 1.00 0.00 N
|
| 777 |
+
ATOM 776 CE1 HIS A 96 -20.712 -13.005 10.468 1.00 0.00 C
|
| 778 |
+
ATOM 777 NE2 HIS A 96 -19.990 -12.047 11.025 1.00 0.00 N
|
| 779 |
+
ATOM 778 N PHE A 97 -18.004 -9.498 6.986 1.00 0.00 N
|
| 780 |
+
ATOM 779 CA PHE A 97 -16.905 -8.867 7.706 1.00 0.00 C
|
| 781 |
+
ATOM 780 C PHE A 97 -17.342 -8.454 9.107 1.00 0.00 C
|
| 782 |
+
ATOM 781 CB PHE A 97 -16.386 -7.648 6.937 1.00 0.00 C
|
| 783 |
+
ATOM 782 O PHE A 97 -18.433 -7.909 9.287 1.00 0.00 O
|
| 784 |
+
ATOM 783 CG PHE A 97 -15.789 -7.985 5.597 1.00 0.00 C
|
| 785 |
+
ATOM 784 CD1 PHE A 97 -14.492 -8.475 5.501 1.00 0.00 C
|
| 786 |
+
ATOM 785 CD2 PHE A 97 -16.526 -7.811 4.432 1.00 0.00 C
|
| 787 |
+
ATOM 786 CE1 PHE A 97 -13.938 -8.787 4.261 1.00 0.00 C
|
| 788 |
+
ATOM 787 CE2 PHE A 97 -15.979 -8.121 3.191 1.00 0.00 C
|
| 789 |
+
ATOM 788 CZ PHE A 97 -14.684 -8.608 3.108 1.00 0.00 C
|
| 790 |
+
ATOM 789 N LYS A 98 -16.547 -8.758 10.073 1.00 0.00 N
|
| 791 |
+
ATOM 790 CA LYS A 98 -16.735 -8.297 11.446 1.00 0.00 C
|
| 792 |
+
ATOM 791 C LYS A 98 -15.692 -7.251 11.824 1.00 0.00 C
|
| 793 |
+
ATOM 792 CB LYS A 98 -16.673 -9.476 12.419 1.00 0.00 C
|
| 794 |
+
ATOM 793 O LYS A 98 -14.488 -7.511 11.750 1.00 0.00 O
|
| 795 |
+
ATOM 794 CG LYS A 98 -17.180 -9.151 13.816 1.00 0.00 C
|
| 796 |
+
ATOM 795 CD LYS A 98 -17.079 -10.357 14.741 1.00 0.00 C
|
| 797 |
+
ATOM 796 CE LYS A 98 -18.174 -11.376 14.456 1.00 0.00 C
|
| 798 |
+
ATOM 797 NZ LYS A 98 -18.057 -12.576 15.337 1.00 0.00 N
|
| 799 |
+
ATOM 798 N VAL A 99 -16.159 -6.109 12.311 1.00 0.00 N
|
| 800 |
+
ATOM 799 CA VAL A 99 -15.265 -4.993 12.602 1.00 0.00 C
|
| 801 |
+
ATOM 800 C VAL A 99 -15.279 -4.697 14.101 1.00 0.00 C
|
| 802 |
+
ATOM 801 CB VAL A 99 -15.657 -3.728 11.806 1.00 0.00 C
|
| 803 |
+
ATOM 802 O VAL A 99 -16.346 -4.562 14.703 1.00 0.00 O
|
| 804 |
+
ATOM 803 CG1 VAL A 99 -14.658 -2.601 12.057 1.00 0.00 C
|
| 805 |
+
ATOM 804 CG2 VAL A 99 -15.749 -4.044 10.315 1.00 0.00 C
|
| 806 |
+
ATOM 805 N ALA A 100 -14.136 -4.581 14.658 1.00 0.00 N
|
| 807 |
+
ATOM 806 CA ALA A 100 -13.911 -4.080 16.011 1.00 0.00 C
|
| 808 |
+
ATOM 807 C ALA A 100 -12.965 -2.883 16.002 1.00 0.00 C
|
| 809 |
+
ATOM 808 CB ALA A 100 -13.355 -5.188 16.903 1.00 0.00 C
|
| 810 |
+
ATOM 809 O ALA A 100 -12.038 -2.822 15.191 1.00 0.00 O
|
| 811 |
+
ATOM 810 N VAL A 101 -13.218 -1.966 16.864 1.00 0.00 N
|
| 812 |
+
ATOM 811 CA VAL A 101 -12.347 -0.813 17.063 1.00 0.00 C
|
| 813 |
+
ATOM 812 C VAL A 101 -11.982 -0.689 18.540 1.00 0.00 C
|
| 814 |
+
ATOM 813 CB VAL A 101 -13.009 0.491 16.565 1.00 0.00 C
|
| 815 |
+
ATOM 814 O VAL A 101 -12.862 -0.685 19.405 1.00 0.00 O
|
| 816 |
+
ATOM 815 CG1 VAL A 101 -12.082 1.686 16.786 1.00 0.00 C
|
| 817 |
+
ATOM 816 CG2 VAL A 101 -13.386 0.370 15.090 1.00 0.00 C
|
| 818 |
+
ATOM 817 N ASN A 102 -10.747 -0.608 18.726 1.00 0.00 N
|
| 819 |
+
ATOM 818 CA ASN A 102 -10.245 -0.538 20.094 1.00 0.00 C
|
| 820 |
+
ATOM 819 C ASN A 102 -10.806 -1.667 20.954 1.00 0.00 C
|
| 821 |
+
ATOM 820 CB ASN A 102 -10.575 0.819 20.719 1.00 0.00 C
|
| 822 |
+
ATOM 821 O ASN A 102 -11.294 -1.427 22.060 1.00 0.00 O
|
| 823 |
+
ATOM 822 CG ASN A 102 -9.950 1.977 19.965 1.00 0.00 C
|
| 824 |
+
ATOM 823 ND2 ASN A 102 -10.603 3.131 20.004 1.00 0.00 N
|
| 825 |
+
ATOM 824 OD1 ASN A 102 -8.890 1.832 19.350 1.00 0.00 O
|
| 826 |
+
ATOM 825 N ASP A 103 -10.746 -2.787 20.441 1.00 0.00 N
|
| 827 |
+
ATOM 826 CA ASP A 103 -11.031 -4.068 21.080 1.00 0.00 C
|
| 828 |
+
ATOM 827 C ASP A 103 -12.507 -4.177 21.459 1.00 0.00 C
|
| 829 |
+
ATOM 828 CB ASP A 103 -10.155 -4.255 22.320 1.00 0.00 C
|
| 830 |
+
ATOM 829 O ASP A 103 -12.875 -4.981 22.317 1.00 0.00 O
|
| 831 |
+
ATOM 830 CG ASP A 103 -8.674 -4.336 21.993 1.00 0.00 C
|
| 832 |
+
ATOM 831 OD1 ASP A 103 -8.308 -4.948 20.967 1.00 0.00 O
|
| 833 |
+
ATOM 832 OD2 ASP A 103 -7.865 -3.783 22.770 1.00 0.00 O
|
| 834 |
+
ATOM 833 N ALA A 104 -13.290 -3.347 20.858 1.00 0.00 N
|
| 835 |
+
ATOM 834 CA ALA A 104 -14.735 -3.424 21.048 1.00 0.00 C
|
| 836 |
+
ATOM 835 C ALA A 104 -15.451 -3.664 19.722 1.00 0.00 C
|
| 837 |
+
ATOM 836 CB ALA A 104 -15.255 -2.148 21.706 1.00 0.00 C
|
| 838 |
+
ATOM 837 O ALA A 104 -15.142 -3.018 18.717 1.00 0.00 O
|
| 839 |
+
ATOM 838 N HIS A 105 -16.377 -4.634 19.726 1.00 0.00 N
|
| 840 |
+
ATOM 839 CA HIS A 105 -17.185 -4.890 18.540 1.00 0.00 C
|
| 841 |
+
ATOM 840 C HIS A 105 -17.904 -3.627 18.078 1.00 0.00 C
|
| 842 |
+
ATOM 841 CB HIS A 105 -18.200 -6.002 18.812 1.00 0.00 C
|
| 843 |
+
ATOM 842 O HIS A 105 -18.488 -2.907 18.892 1.00 0.00 O
|
| 844 |
+
ATOM 843 CG HIS A 105 -19.157 -6.230 17.686 1.00 0.00 C
|
| 845 |
+
ATOM 844 CD2 HIS A 105 -20.479 -5.959 17.574 1.00 0.00 C
|
| 846 |
+
ATOM 845 ND1 HIS A 105 -18.780 -6.807 16.493 1.00 0.00 N
|
| 847 |
+
ATOM 846 CE1 HIS A 105 -19.831 -6.881 15.693 1.00 0.00 C
|
| 848 |
+
ATOM 847 NE2 HIS A 105 -20.876 -6.374 16.326 1.00 0.00 N
|
| 849 |
+
ATOM 848 N LEU A 106 -17.868 -3.349 16.749 1.00 0.00 N
|
| 850 |
+
ATOM 849 CA LEU A 106 -18.497 -2.143 16.224 1.00 0.00 C
|
| 851 |
+
ATOM 850 C LEU A 106 -19.642 -2.493 15.279 1.00 0.00 C
|
| 852 |
+
ATOM 851 CB LEU A 106 -17.467 -1.274 15.497 1.00 0.00 C
|
| 853 |
+
ATOM 852 O LEU A 106 -20.772 -2.038 15.470 1.00 0.00 O
|
| 854 |
+
ATOM 853 CG LEU A 106 -17.982 0.042 14.911 1.00 0.00 C
|
| 855 |
+
ATOM 854 CD1 LEU A 106 -18.464 0.965 16.026 1.00 0.00 C
|
| 856 |
+
ATOM 855 CD2 LEU A 106 -16.897 0.720 14.082 1.00 0.00 C
|
| 857 |
+
ATOM 856 N LEU A 107 -19.394 -3.280 14.229 1.00 0.00 N
|
| 858 |
+
ATOM 857 CA LEU A 107 -20.424 -3.568 13.238 1.00 0.00 C
|
| 859 |
+
ATOM 858 C LEU A 107 -20.084 -4.829 12.450 1.00 0.00 C
|
| 860 |
+
ATOM 859 CB LEU A 107 -20.595 -2.385 12.282 1.00 0.00 C
|
| 861 |
+
ATOM 860 O LEU A 107 -18.972 -5.352 12.559 1.00 0.00 O
|
| 862 |
+
ATOM 861 CG LEU A 107 -19.366 -1.996 11.459 1.00 0.00 C
|
| 863 |
+
ATOM 862 CD1 LEU A 107 -19.243 -2.895 10.233 1.00 0.00 C
|
| 864 |
+
ATOM 863 CD2 LEU A 107 -19.440 -0.530 11.047 1.00 0.00 C
|
| 865 |
+
ATOM 864 N GLN A 108 -20.955 -5.279 11.734 1.00 0.00 N
|
| 866 |
+
ATOM 865 CA GLN A 108 -20.827 -6.345 10.745 1.00 0.00 C
|
| 867 |
+
ATOM 866 C GLN A 108 -21.322 -5.888 9.377 1.00 0.00 C
|
| 868 |
+
ATOM 867 CB GLN A 108 -21.597 -7.589 11.193 1.00 0.00 C
|
| 869 |
+
ATOM 868 O GLN A 108 -22.251 -5.082 9.284 1.00 0.00 O
|
| 870 |
+
ATOM 869 CG GLN A 108 -21.039 -8.235 12.454 1.00 0.00 C
|
| 871 |
+
ATOM 870 CD GLN A 108 -21.886 -9.397 12.942 1.00 0.00 C
|
| 872 |
+
ATOM 871 NE2 GLN A 108 -21.608 -9.864 14.153 1.00 0.00 N
|
| 873 |
+
ATOM 872 OE1 GLN A 108 -22.782 -9.868 12.236 1.00 0.00 O
|
| 874 |
+
ATOM 873 N TYR A 109 -20.705 -6.347 8.360 1.00 0.00 N
|
| 875 |
+
ATOM 874 CA TYR A 109 -21.069 -6.037 6.982 1.00 0.00 C
|
| 876 |
+
ATOM 875 C TYR A 109 -21.138 -7.304 6.137 1.00 0.00 C
|
| 877 |
+
ATOM 876 CB TYR A 109 -20.066 -5.055 6.369 1.00 0.00 C
|
| 878 |
+
ATOM 877 O TYR A 109 -20.112 -7.931 5.863 1.00 0.00 O
|
| 879 |
+
ATOM 878 CG TYR A 109 -20.483 -4.526 5.017 1.00 0.00 C
|
| 880 |
+
ATOM 879 CD1 TYR A 109 -21.414 -3.498 4.907 1.00 0.00 C
|
| 881 |
+
ATOM 880 CD2 TYR A 109 -19.947 -5.057 3.848 1.00 0.00 C
|
| 882 |
+
ATOM 881 CE1 TYR A 109 -21.803 -3.008 3.664 1.00 0.00 C
|
| 883 |
+
ATOM 882 CE2 TYR A 109 -20.327 -4.576 2.601 1.00 0.00 C
|
| 884 |
+
ATOM 883 OH TYR A 109 -21.634 -3.074 1.285 1.00 0.00 O
|
| 885 |
+
ATOM 884 CZ TYR A 109 -21.254 -3.554 2.517 1.00 0.00 C
|
| 886 |
+
ATOM 885 N ASN A 110 -22.302 -7.674 5.704 1.00 0.00 N
|
| 887 |
+
ATOM 886 CA ASN A 110 -22.474 -8.894 4.921 1.00 0.00 C
|
| 888 |
+
ATOM 887 C ASN A 110 -21.773 -8.795 3.569 1.00 0.00 C
|
| 889 |
+
ATOM 888 CB ASN A 110 -23.960 -9.203 4.727 1.00 0.00 C
|
| 890 |
+
ATOM 889 O ASN A 110 -21.785 -7.739 2.934 1.00 0.00 O
|
| 891 |
+
ATOM 890 CG ASN A 110 -24.636 -9.646 6.010 1.00 0.00 C
|
| 892 |
+
ATOM 891 ND2 ASN A 110 -25.927 -9.358 6.130 1.00 0.00 N
|
| 893 |
+
ATOM 892 OD1 ASN A 110 -24.003 -10.241 6.886 1.00 0.00 O
|
| 894 |
+
ATOM 893 N HIS A 111 -21.154 -9.877 3.160 1.00 0.00 N
|
| 895 |
+
ATOM 894 CA HIS A 111 -20.496 -9.894 1.857 1.00 0.00 C
|
| 896 |
+
ATOM 895 C HIS A 111 -21.490 -9.613 0.735 1.00 0.00 C
|
| 897 |
+
ATOM 896 CB HIS A 111 -19.806 -11.238 1.623 1.00 0.00 C
|
| 898 |
+
ATOM 897 O HIS A 111 -22.415 -10.397 0.510 1.00 0.00 O
|
| 899 |
+
ATOM 898 CG HIS A 111 -18.714 -11.530 2.603 1.00 0.00 C
|
| 900 |
+
ATOM 899 CD2 HIS A 111 -18.384 -12.672 3.252 1.00 0.00 C
|
| 901 |
+
ATOM 900 ND1 HIS A 111 -17.811 -10.576 3.018 1.00 0.00 N
|
| 902 |
+
ATOM 901 CE1 HIS A 111 -16.970 -11.120 3.881 1.00 0.00 C
|
| 903 |
+
ATOM 902 NE2 HIS A 111 -17.295 -12.392 4.040 1.00 0.00 N
|
| 904 |
+
ATOM 903 N ARG A 112 -21.294 -8.545 0.010 1.00 0.00 N
|
| 905 |
+
ATOM 904 CA ARG A 112 -22.046 -8.305 -1.217 1.00 0.00 C
|
| 906 |
+
ATOM 905 C ARG A 112 -21.297 -8.840 -2.433 1.00 0.00 C
|
| 907 |
+
ATOM 906 CB ARG A 112 -22.328 -6.811 -1.391 1.00 0.00 C
|
| 908 |
+
ATOM 907 O ARG A 112 -21.913 -9.193 -3.441 1.00 0.00 O
|
| 909 |
+
ATOM 908 CG ARG A 112 -23.197 -6.217 -0.294 1.00 0.00 C
|
| 910 |
+
ATOM 909 CD ARG A 112 -23.399 -4.720 -0.483 1.00 0.00 C
|
| 911 |
+
ATOM 910 NE ARG A 112 -24.056 -4.113 0.672 1.00 0.00 N
|
| 912 |
+
ATOM 911 NH1 ARG A 112 -23.832 -1.941 -0.081 1.00 0.00 N
|
| 913 |
+
ATOM 912 NH2 ARG A 112 -24.856 -2.364 1.926 1.00 0.00 N
|
| 914 |
+
ATOM 913 CZ ARG A 112 -24.246 -2.807 0.836 1.00 0.00 C
|
| 915 |
+
ATOM 914 N VAL A 113 -19.991 -8.827 -2.294 1.00 0.00 N
|
| 916 |
+
ATOM 915 CA VAL A 113 -19.129 -9.547 -3.226 1.00 0.00 C
|
| 917 |
+
ATOM 916 C VAL A 113 -18.722 -10.889 -2.622 1.00 0.00 C
|
| 918 |
+
ATOM 917 CB VAL A 113 -17.875 -8.722 -3.591 1.00 0.00 C
|
| 919 |
+
ATOM 918 O VAL A 113 -17.985 -10.933 -1.634 1.00 0.00 O
|
| 920 |
+
ATOM 919 CG1 VAL A 113 -16.943 -9.529 -4.494 1.00 0.00 C
|
| 921 |
+
ATOM 920 CG2 VAL A 113 -18.275 -7.412 -4.265 1.00 0.00 C
|
| 922 |
+
ATOM 921 N LYS A 114 -19.157 -11.944 -3.281 1.00 0.00 N
|
| 923 |
+
ATOM 922 CA LYS A 114 -19.073 -13.263 -2.661 1.00 0.00 C
|
| 924 |
+
ATOM 923 C LYS A 114 -17.748 -13.943 -2.995 1.00 0.00 C
|
| 925 |
+
ATOM 924 CB LYS A 114 -20.240 -14.143 -3.109 1.00 0.00 C
|
| 926 |
+
ATOM 925 O LYS A 114 -17.288 -14.815 -2.255 1.00 0.00 O
|
| 927 |
+
ATOM 926 CG LYS A 114 -21.608 -13.609 -2.707 1.00 0.00 C
|
| 928 |
+
ATOM 927 CD LYS A 114 -21.772 -13.574 -1.194 1.00 0.00 C
|
| 929 |
+
ATOM 928 CE LYS A 114 -23.182 -13.164 -0.792 1.00 0.00 C
|
| 930 |
+
ATOM 929 NZ LYS A 114 -23.319 -13.026 0.688 1.00 0.00 N
|
| 931 |
+
ATOM 930 N LYS A 115 -17.216 -13.513 -4.086 1.00 0.00 N
|
| 932 |
+
ATOM 931 CA LYS A 115 -15.928 -14.102 -4.440 1.00 0.00 C
|
| 933 |
+
ATOM 932 C LYS A 115 -14.790 -13.446 -3.663 1.00 0.00 C
|
| 934 |
+
ATOM 933 CB LYS A 115 -15.675 -13.979 -5.943 1.00 0.00 C
|
| 935 |
+
ATOM 934 O LYS A 115 -14.042 -12.636 -4.213 1.00 0.00 O
|
| 936 |
+
ATOM 935 CG LYS A 115 -16.588 -14.847 -6.797 1.00 0.00 C
|
| 937 |
+
ATOM 936 CD LYS A 115 -16.226 -14.753 -8.274 1.00 0.00 C
|
| 938 |
+
ATOM 937 CE LYS A 115 -17.169 -15.583 -9.135 1.00 0.00 C
|
| 939 |
+
ATOM 938 NZ LYS A 115 -16.873 -15.425 -10.591 1.00 0.00 N
|
| 940 |
+
ATOM 939 N LEU A 116 -14.597 -13.952 -2.457 1.00 0.00 N
|
| 941 |
+
ATOM 940 CA LEU A 116 -13.716 -13.314 -1.485 1.00 0.00 C
|
| 942 |
+
ATOM 941 C LEU A 116 -12.255 -13.457 -1.900 1.00 0.00 C
|
| 943 |
+
ATOM 942 CB LEU A 116 -13.925 -13.919 -0.093 1.00 0.00 C
|
| 944 |
+
ATOM 943 O LEU A 116 -11.433 -12.589 -1.600 1.00 0.00 O
|
| 945 |
+
ATOM 944 CG LEU A 116 -15.292 -13.683 0.549 1.00 0.00 C
|
| 946 |
+
ATOM 945 CD1 LEU A 116 -15.343 -14.318 1.935 1.00 0.00 C
|
| 947 |
+
ATOM 946 CD2 LEU A 116 -15.597 -12.191 0.627 1.00 0.00 C
|
| 948 |
+
ATOM 947 N ASN A 117 -12.013 -14.481 -2.627 1.00 0.00 N
|
| 949 |
+
ATOM 948 CA ASN A 117 -10.642 -14.750 -3.049 1.00 0.00 C
|
| 950 |
+
ATOM 949 C ASN A 117 -10.181 -13.761 -4.117 1.00 0.00 C
|
| 951 |
+
ATOM 950 CB ASN A 117 -10.509 -16.185 -3.560 1.00 0.00 C
|
| 952 |
+
ATOM 951 O ASN A 117 -9.009 -13.757 -4.500 1.00 0.00 O
|
| 953 |
+
ATOM 952 CG ASN A 117 -11.372 -16.454 -4.777 1.00 0.00 C
|
| 954 |
+
ATOM 953 ND2 ASN A 117 -10.912 -17.347 -5.646 1.00 0.00 N
|
| 955 |
+
ATOM 954 OD1 ASN A 117 -12.444 -15.863 -4.937 1.00 0.00 O
|
| 956 |
+
ATOM 955 N GLU A 118 -11.044 -12.932 -4.610 1.00 0.00 N
|
| 957 |
+
ATOM 956 CA GLU A 118 -10.691 -11.925 -5.606 1.00 0.00 C
|
| 958 |
+
ATOM 957 C GLU A 118 -10.397 -10.579 -4.949 1.00 0.00 C
|
| 959 |
+
ATOM 958 CB GLU A 118 -11.810 -11.773 -6.639 1.00 0.00 C
|
| 960 |
+
ATOM 959 O GLU A 118 -9.987 -9.630 -5.621 1.00 0.00 O
|
| 961 |
+
ATOM 960 CG GLU A 118 -11.998 -12.994 -7.527 1.00 0.00 C
|
| 962 |
+
ATOM 961 CD GLU A 118 -13.077 -12.809 -8.581 1.00 0.00 C
|
| 963 |
+
ATOM 962 OE1 GLU A 118 -13.726 -11.739 -8.605 1.00 0.00 O
|
| 964 |
+
ATOM 963 OE2 GLU A 118 -13.276 -13.742 -9.390 1.00 0.00 O
|
| 965 |
+
ATOM 964 N ILE A 119 -10.696 -10.484 -3.684 1.00 0.00 N
|
| 966 |
+
ATOM 965 CA ILE A 119 -10.361 -9.267 -2.952 1.00 0.00 C
|
| 967 |
+
ATOM 966 C ILE A 119 -8.872 -9.261 -2.617 1.00 0.00 C
|
| 968 |
+
ATOM 967 CB ILE A 119 -11.202 -9.133 -1.662 1.00 0.00 C
|
| 969 |
+
ATOM 968 O ILE A 119 -8.446 -9.889 -1.644 1.00 0.00 O
|
| 970 |
+
ATOM 969 CG1 ILE A 119 -12.697 -9.204 -1.991 1.00 0.00 C
|
| 971 |
+
ATOM 970 CG2 ILE A 119 -10.862 -7.832 -0.930 1.00 0.00 C
|
| 972 |
+
ATOM 971 CD1 ILE A 119 -13.592 -9.381 -0.771 1.00 0.00 C
|
| 973 |
+
ATOM 972 N SER A 120 -8.074 -8.561 -3.346 1.00 0.00 N
|
| 974 |
+
ATOM 973 CA SER A 120 -6.633 -8.793 -3.336 1.00 0.00 C
|
| 975 |
+
ATOM 974 C SER A 120 -5.890 -7.628 -2.691 1.00 0.00 C
|
| 976 |
+
ATOM 975 CB SER A 120 -6.115 -9.014 -4.757 1.00 0.00 C
|
| 977 |
+
ATOM 976 O SER A 120 -4.666 -7.667 -2.549 1.00 0.00 O
|
| 978 |
+
ATOM 977 OG SER A 120 -6.425 -7.906 -5.584 1.00 0.00 O
|
| 979 |
+
ATOM 978 N LYS A 121 -6.551 -6.597 -2.272 1.00 0.00 N
|
| 980 |
+
ATOM 979 CA LYS A 121 -5.859 -5.471 -1.652 1.00 0.00 C
|
| 981 |
+
ATOM 980 C LYS A 121 -6.778 -4.725 -0.689 1.00 0.00 C
|
| 982 |
+
ATOM 981 CB LYS A 121 -5.330 -4.512 -2.719 1.00 0.00 C
|
| 983 |
+
ATOM 982 O LYS A 121 -7.999 -4.718 -0.866 1.00 0.00 O
|
| 984 |
+
ATOM 983 CG LYS A 121 -6.418 -3.842 -3.545 1.00 0.00 C
|
| 985 |
+
ATOM 984 CD LYS A 121 -5.829 -2.938 -4.619 1.00 0.00 C
|
| 986 |
+
ATOM 985 CE LYS A 121 -6.918 -2.280 -5.456 1.00 0.00 C
|
| 987 |
+
ATOM 986 NZ LYS A 121 -6.345 -1.370 -6.493 1.00 0.00 N
|
| 988 |
+
ATOM 987 N LEU A 122 -6.205 -4.191 0.326 1.00 0.00 N
|
| 989 |
+
ATOM 988 CA LEU A 122 -6.853 -3.277 1.260 1.00 0.00 C
|
| 990 |
+
ATOM 989 C LEU A 122 -6.246 -1.881 1.164 1.00 0.00 C
|
| 991 |
+
ATOM 990 CB LEU A 122 -6.731 -3.801 2.694 1.00 0.00 C
|
| 992 |
+
ATOM 991 O LEU A 122 -5.088 -1.676 1.535 1.00 0.00 O
|
| 993 |
+
ATOM 992 CG LEU A 122 -7.201 -2.859 3.803 1.00 0.00 C
|
| 994 |
+
ATOM 993 CD1 LEU A 122 -8.692 -2.572 3.656 1.00 0.00 C
|
| 995 |
+
ATOM 994 CD2 LEU A 122 -6.899 -3.454 5.174 1.00 0.00 C
|
| 996 |
+
ATOM 995 N GLY A 123 -6.995 -0.942 0.534 1.00 0.00 N
|
| 997 |
+
ATOM 996 CA GLY A 123 -6.605 0.459 0.535 1.00 0.00 C
|
| 998 |
+
ATOM 997 C GLY A 123 -6.919 1.164 1.841 1.00 0.00 C
|
| 999 |
+
ATOM 998 O GLY A 123 -8.043 1.082 2.342 1.00 0.00 O
|
| 1000 |
+
ATOM 999 N ILE A 124 -5.971 1.835 2.431 1.00 0.00 N
|
| 1001 |
+
ATOM 1000 CA ILE A 124 -6.105 2.616 3.656 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 C ILE A 124 -5.793 4.082 3.370 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 CB ILE A 124 -5.182 2.078 4.772 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 O ILE A 124 -4.711 4.408 2.875 1.00 0.00 O
|
| 1005 |
+
ATOM 1004 CG1 ILE A 124 -5.417 0.579 4.984 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 CG2 ILE A 124 -5.398 2.856 6.073 1.00 0.00 C
|
| 1007 |
+
ATOM 1006 CD1 ILE A 124 -4.303 -0.120 5.751 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 N SER A 125 -6.748 4.970 3.611 1.00 0.00 N
|
| 1009 |
+
ATOM 1008 CA SER A 125 -6.549 6.383 3.305 1.00 0.00 C
|
| 1010 |
+
ATOM 1009 C SER A 125 -7.285 7.274 4.300 1.00 0.00 C
|
| 1011 |
+
ATOM 1010 CB SER A 125 -7.020 6.695 1.884 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 O SER A 125 -8.063 6.784 5.122 1.00 0.00 O
|
| 1013 |
+
ATOM 1012 OG SER A 125 -8.415 6.483 1.758 1.00 0.00 O
|
| 1014 |
+
ATOM 1013 N GLY A 126 -7.050 8.486 4.233 1.00 0.00 N
|
| 1015 |
+
ATOM 1014 CA GLY A 126 -7.699 9.477 5.077 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 C GLY A 126 -6.748 10.146 6.050 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 O GLY A 126 -5.531 10.132 5.847 1.00 0.00 O
|
| 1018 |
+
ATOM 1017 N ASP A 127 -7.266 10.780 6.945 1.00 0.00 N
|
| 1019 |
+
ATOM 1018 CA ASP A 127 -6.571 11.694 7.845 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 C ASP A 127 -6.031 10.954 9.068 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 CB ASP A 127 -7.502 12.826 8.285 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 O ASP A 127 -6.442 11.229 10.198 1.00 0.00 O
|
| 1023 |
+
ATOM 1022 CG ASP A 127 -8.065 13.616 7.117 1.00 0.00 C
|
| 1024 |
+
ATOM 1023 OD1 ASP A 127 -7.287 14.045 6.238 1.00 0.00 O
|
| 1025 |
+
ATOM 1024 OD2 ASP A 127 -9.299 13.816 7.077 1.00 0.00 O
|
| 1026 |
+
ATOM 1025 N ILE A 128 -4.983 10.109 8.840 1.00 0.00 N
|
| 1027 |
+
ATOM 1026 CA ILE A 128 -4.410 9.307 9.915 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 C ILE A 128 -2.895 9.225 9.746 1.00 0.00 C
|
| 1029 |
+
ATOM 1028 CB ILE A 128 -5.023 7.889 9.952 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 O ILE A 128 -2.376 9.407 8.641 1.00 0.00 O
|
| 1031 |
+
ATOM 1030 CG1 ILE A 128 -4.727 7.146 8.644 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 CG2 ILE A 128 -6.530 7.958 10.213 1.00 0.00 C
|
| 1033 |
+
ATOM 1032 CD1 ILE A 128 -5.121 5.675 8.664 1.00 0.00 C
|
| 1034 |
+
ATOM 1033 N ASP A 129 -2.206 8.981 10.753 1.00 0.00 N
|
| 1035 |
+
ATOM 1034 CA ASP A 129 -0.841 8.467 10.800 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 C ASP A 129 -0.830 6.958 11.034 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 CB ASP A 129 -0.038 9.175 11.893 1.00 0.00 C
|
| 1038 |
+
ATOM 1037 O ASP A 129 -1.161 6.492 12.126 1.00 0.00 O
|
| 1039 |
+
ATOM 1038 CG ASP A 129 0.103 10.668 11.653 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 OD1 ASP A 129 0.446 11.074 10.522 1.00 0.00 O
|
| 1041 |
+
ATOM 1040 OD2 ASP A 129 -0.128 11.445 12.605 1.00 0.00 O
|
| 1042 |
+
ATOM 1041 N LEU A 130 -0.534 6.292 10.016 1.00 0.00 N
|
| 1043 |
+
ATOM 1042 CA LEU A 130 -0.613 4.835 10.031 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 C LEU A 130 0.651 4.229 10.629 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CB LEU A 130 -0.830 4.296 8.614 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 O LEU A 130 1.753 4.455 10.125 1.00 0.00 O
|
| 1047 |
+
ATOM 1046 CG LEU A 130 -1.013 2.784 8.486 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 CD1 LEU A 130 -2.238 2.329 9.273 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CD2 LEU A 130 -1.135 2.381 7.020 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 N THR A 131 0.515 3.440 11.672 1.00 0.00 N
|
| 1051 |
+
ATOM 1050 CA THR A 131 1.635 2.794 12.349 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 C THR A 131 1.918 1.425 11.737 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 CB THR A 131 1.363 2.640 13.856 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 O THR A 131 3.068 1.102 11.430 1.00 0.00 O
|
| 1055 |
+
ATOM 1054 CG2 THR A 131 2.566 2.034 14.572 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 OG1 THR A 131 1.084 3.928 14.419 1.00 0.00 O
|
| 1057 |
+
ATOM 1056 N SER A 132 0.874 0.631 11.607 1.00 0.00 N
|
| 1058 |
+
ATOM 1057 CA SER A 132 1.033 -0.693 11.014 1.00 0.00 C
|
| 1059 |
+
ATOM 1058 C SER A 132 -0.275 -1.187 10.405 1.00 0.00 C
|
| 1060 |
+
ATOM 1059 CB SER A 132 1.529 -1.693 12.059 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 O SER A 132 -1.354 -0.728 10.784 1.00 0.00 O
|
| 1062 |
+
ATOM 1061 OG SER A 132 0.500 -2.005 12.983 1.00 0.00 O
|
| 1063 |
+
ATOM 1062 N ALA A 133 -0.161 -2.043 9.438 1.00 0.00 N
|
| 1064 |
+
ATOM 1063 CA ALA A 133 -1.239 -2.785 8.788 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 C ALA A 133 -0.808 -4.215 8.472 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 CB ALA A 133 -1.684 -2.072 7.514 1.00 0.00 C
|
| 1067 |
+
ATOM 1066 O ALA A 133 0.158 -4.430 7.736 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 N SER A 134 -1.552 -5.195 9.119 1.00 0.00 N
|
| 1069 |
+
ATOM 1068 CA SER A 134 -1.132 -6.586 8.978 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 C SER A 134 -2.325 -7.533 9.044 1.00 0.00 C
|
| 1071 |
+
ATOM 1070 CB SER A 134 -0.118 -6.952 10.063 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 O SER A 134 -3.438 -7.116 9.371 1.00 0.00 O
|
| 1073 |
+
ATOM 1072 OG SER A 134 -0.711 -6.880 11.349 1.00 0.00 O
|
| 1074 |
+
ATOM 1073 N TYR A 135 -2.088 -8.776 8.646 1.00 0.00 N
|
| 1075 |
+
ATOM 1074 CA TYR A 135 -3.140 -9.772 8.819 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 C TYR A 135 -2.561 -11.103 9.279 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CB TYR A 135 -3.916 -9.964 7.512 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 O TYR A 135 -1.376 -11.377 9.073 1.00 0.00 O
|
| 1079 |
+
ATOM 1078 CG TYR A 135 -3.059 -10.418 6.357 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 CD1 TYR A 135 -2.490 -9.495 5.481 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 CD2 TYR A 135 -2.815 -11.770 6.137 1.00 0.00 C
|
| 1082 |
+
ATOM 1081 CE1 TYR A 135 -1.699 -9.909 4.414 1.00 0.00 C
|
| 1083 |
+
ATOM 1082 CE2 TYR A 135 -2.027 -12.194 5.073 1.00 0.00 C
|
| 1084 |
+
ATOM 1083 OH TYR A 135 -0.693 -11.674 3.164 1.00 0.00 O
|
| 1085 |
+
ATOM 1084 CZ TYR A 135 -1.473 -11.259 4.219 1.00 0.00 C
|
| 1086 |
+
ATOM 1085 N THR A 136 -3.376 -11.836 9.977 1.00 0.00 N
|
| 1087 |
+
ATOM 1086 CA THR A 136 -3.070 -13.178 10.460 1.00 0.00 C
|
| 1088 |
+
ATOM 1087 C THR A 136 -4.282 -14.095 10.316 1.00 0.00 C
|
| 1089 |
+
ATOM 1088 CB THR A 136 -2.615 -13.152 11.932 1.00 0.00 C
|
| 1090 |
+
ATOM 1089 O THR A 136 -5.414 -13.622 10.204 1.00 0.00 O
|
| 1091 |
+
ATOM 1090 CG2 THR A 136 -3.747 -12.705 12.850 1.00 0.00 C
|
| 1092 |
+
ATOM 1091 OG1 THR A 136 -2.192 -14.466 12.318 1.00 0.00 O
|
| 1093 |
+
ATOM 1092 N MET A 137 -4.033 -15.442 10.257 1.00 0.00 N
|
| 1094 |
+
ATOM 1093 CA MET A 137 -5.109 -16.428 10.305 1.00 0.00 C
|
| 1095 |
+
ATOM 1094 C MET A 137 -5.400 -16.846 11.743 1.00 0.00 C
|
| 1096 |
+
ATOM 1095 CB MET A 137 -4.751 -17.656 9.466 1.00 0.00 C
|
| 1097 |
+
ATOM 1096 O MET A 137 -4.478 -17.133 12.509 1.00 0.00 O
|
| 1098 |
+
ATOM 1097 CG MET A 137 -4.465 -17.339 8.006 1.00 0.00 C
|
| 1099 |
+
ATOM 1098 SD MET A 137 -5.899 -16.566 7.162 1.00 0.00 S
|
| 1100 |
+
ATOM 1099 CE MET A 137 -7.051 -17.968 7.138 1.00 0.00 C
|
| 1101 |
+
ATOM 1100 N ILE A 138 -6.759 -16.831 12.051 1.00 0.00 N
|
| 1102 |
+
ATOM 1101 CA ILE A 138 -7.056 -17.191 13.433 1.00 0.00 C
|
| 1103 |
+
ATOM 1102 C ILE A 138 -8.022 -18.373 13.462 1.00 0.00 C
|
| 1104 |
+
ATOM 1103 CB ILE A 138 -7.646 -15.995 14.214 1.00 0.00 C
|
| 1105 |
+
ATOM 1104 O ILE A 138 -8.742 -18.618 12.492 1.00 0.00 O
|
| 1106 |
+
ATOM 1105 CG1 ILE A 138 -8.964 -15.540 13.576 1.00 0.00 C
|
| 1107 |
+
ATOM 1106 CG2 ILE A 138 -6.640 -14.842 14.277 1.00 0.00 C
|
| 1108 |
+
ATOM 1107 CD1 ILE A 138 -9.759 -14.563 14.431 1.00 0.00 C
|
| 1109 |
+
ATOM 1108 OXT ILE A 138 -7.591 -18.603 14.571 1.00 0.00 O
|
| 1110 |
+
TER 1109 ILE A 138
|
| 1111 |
+
END
|
6qlt/6qlt_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qlt/6qlt_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,80 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6qlt_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 5.707 -0.695 -0.211 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 6.000 0.605 -0.508 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 7.293 1.015 -0.759 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 8.007 -1.227 -0.406 1.00 0.00 C
|
| 6 |
+
HETATM 5 C5 UNL 1 0.027 -0.885 -0.865 1.00 0.00 C
|
| 7 |
+
HETATM 6 C6 UNL 1 -8.148 0.672 -0.228 1.00 0.00 C
|
| 8 |
+
HETATM 7 C7 UNL 1 -6.781 0.240 -0.611 1.00 0.00 C
|
| 9 |
+
HETATM 8 C8 UNL 1 -5.978 1.107 -1.311 1.00 0.00 C
|
| 10 |
+
HETATM 9 C9 UNL 1 -4.697 0.729 -1.681 1.00 0.00 C
|
| 11 |
+
HETATM 10 C10 UNL 1 -6.285 -1.027 -0.279 1.00 0.00 C
|
| 12 |
+
HETATM 11 C11 UNL 1 -4.985 -1.380 -0.668 1.00 0.00 C
|
| 13 |
+
HETATM 12 C12 UNL 1 -4.191 -0.509 -1.366 1.00 0.00 C
|
| 14 |
+
HETATM 13 C13 UNL 1 -1.410 -0.522 -0.551 1.00 0.00 C
|
| 15 |
+
HETATM 14 C14 UNL 1 -0.922 0.895 1.108 1.00 0.00 C
|
| 16 |
+
HETATM 15 C15 UNL 1 -1.252 2.191 1.802 1.00 0.00 C
|
| 17 |
+
HETATM 16 C16 UNL 1 0.567 0.717 0.890 1.00 0.00 C
|
| 18 |
+
HETATM 17 C17 UNL 1 0.778 -0.710 0.439 1.00 0.00 C
|
| 19 |
+
HETATM 18 C18 UNL 1 3.218 -0.286 0.034 1.00 0.00 C
|
| 20 |
+
HETATM 19 C19 UNL 1 4.342 -1.086 0.046 1.00 0.00 C
|
| 21 |
+
HETATM 20 C20 UNL 1 8.310 0.085 -0.707 1.00 0.00 C
|
| 22 |
+
HETATM 21 C21 UNL 1 6.708 -1.619 -0.158 1.00 0.00 C
|
| 23 |
+
HETATM 22 F1 UNL 1 6.505 -2.928 0.130 1.00 0.00 F
|
| 24 |
+
HETATM 23 N1 UNL 1 2.175 -1.046 0.322 1.00 0.00 N
|
| 25 |
+
HETATM 24 N2 UNL 1 3.921 -2.305 0.344 1.00 0.00 N
|
| 26 |
+
HETATM 25 N3 UNL 1 2.629 -2.271 0.507 1.00 0.00 N
|
| 27 |
+
HETATM 26 O1 UNL 1 -1.526 0.810 -0.150 1.00 0.00 O
|
| 28 |
+
HETATM 27 O2 UNL 1 -0.598 2.165 3.041 1.00 0.00 O
|
| 29 |
+
HETATM 28 O3 UNL 1 0.916 1.561 -0.173 1.00 0.00 O
|
| 30 |
+
HETATM 29 O4 UNL 1 0.052 -2.201 -1.298 1.00 0.00 O
|
| 31 |
+
HETATM 30 S1 UNL 1 -2.556 -0.980 -1.844 1.00 0.00 S
|
| 32 |
+
HETATM 31 H1 UNL 1 5.233 1.361 -0.558 1.00 0.00 H
|
| 33 |
+
HETATM 32 H2 UNL 1 7.556 2.037 -0.997 1.00 0.00 H
|
| 34 |
+
HETATM 33 H3 UNL 1 8.821 -1.942 -0.370 1.00 0.00 H
|
| 35 |
+
HETATM 34 H4 UNL 1 0.440 -0.206 -1.664 1.00 0.00 H
|
| 36 |
+
HETATM 35 H5 UNL 1 -8.875 0.438 -1.046 1.00 0.00 H
|
| 37 |
+
HETATM 36 H6 UNL 1 -8.207 1.756 -0.032 1.00 0.00 H
|
| 38 |
+
HETATM 37 H7 UNL 1 -8.463 0.133 0.702 1.00 0.00 H
|
| 39 |
+
HETATM 38 H8 UNL 1 -6.359 2.075 -1.563 1.00 0.00 H
|
| 40 |
+
HETATM 39 H9 UNL 1 -4.099 1.456 -2.237 1.00 0.00 H
|
| 41 |
+
HETATM 40 H10 UNL 1 -6.929 -1.688 0.267 1.00 0.00 H
|
| 42 |
+
HETATM 41 H11 UNL 1 -4.672 -2.375 -0.376 1.00 0.00 H
|
| 43 |
+
HETATM 42 H12 UNL 1 -1.677 -1.128 0.365 1.00 0.00 H
|
| 44 |
+
HETATM 43 H13 UNL 1 -1.274 0.042 1.697 1.00 0.00 H
|
| 45 |
+
HETATM 44 H14 UNL 1 -0.880 3.043 1.231 1.00 0.00 H
|
| 46 |
+
HETATM 45 H15 UNL 1 -2.334 2.211 1.979 1.00 0.00 H
|
| 47 |
+
HETATM 46 H16 UNL 1 1.150 0.939 1.805 1.00 0.00 H
|
| 48 |
+
HETATM 47 H17 UNL 1 0.276 -1.364 1.181 1.00 0.00 H
|
| 49 |
+
HETATM 48 H18 UNL 1 3.200 0.763 -0.172 1.00 0.00 H
|
| 50 |
+
HETATM 49 H19 UNL 1 9.348 0.343 -0.894 1.00 0.00 H
|
| 51 |
+
HETATM 50 H20 UNL 1 -0.830 1.314 3.498 1.00 0.00 H
|
| 52 |
+
HETATM 51 H21 UNL 1 1.404 2.359 0.152 1.00 0.00 H
|
| 53 |
+
HETATM 52 H22 UNL 1 -0.661 -2.679 -0.819 1.00 0.00 H
|
| 54 |
+
CONECT 1 2 2 19 21
|
| 55 |
+
CONECT 2 3 31
|
| 56 |
+
CONECT 3 20 20 32
|
| 57 |
+
CONECT 4 20 21 21 33
|
| 58 |
+
CONECT 5 13 17 29 34
|
| 59 |
+
CONECT 6 7 35 36 37
|
| 60 |
+
CONECT 7 8 8 10
|
| 61 |
+
CONECT 8 9 38
|
| 62 |
+
CONECT 9 12 12 39
|
| 63 |
+
CONECT 10 11 11 40
|
| 64 |
+
CONECT 11 12 41
|
| 65 |
+
CONECT 12 30
|
| 66 |
+
CONECT 13 26 30 42
|
| 67 |
+
CONECT 14 15 16 26 43
|
| 68 |
+
CONECT 15 27 44 45
|
| 69 |
+
CONECT 16 17 28 46
|
| 70 |
+
CONECT 17 23 47
|
| 71 |
+
CONECT 18 19 19 23 48
|
| 72 |
+
CONECT 19 24
|
| 73 |
+
CONECT 20 49
|
| 74 |
+
CONECT 21 22
|
| 75 |
+
CONECT 23 25
|
| 76 |
+
CONECT 24 25 25
|
| 77 |
+
CONECT 27 50
|
| 78 |
+
CONECT 28 51
|
| 79 |
+
CONECT 29 52
|
| 80 |
+
END
|
6qlu/6qlu_ligand.mol2
ADDED
|
@@ -0,0 +1,129 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:16:32 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6qlu_ligand
|
| 7 |
+
55 58 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C20 -13.3160 8.6070 0.4240 C.ar 1 J62 -0.0301
|
| 14 |
+
2 C21 -13.4480 8.4790 1.8170 C.ar 1 J62 -0.0681
|
| 15 |
+
3 C22 -12.3850 8.6760 2.6740 C.ar 1 J62 -0.0384
|
| 16 |
+
4 C24 -10.9350 9.1070 0.7540 C.ar 1 J62 -0.0162
|
| 17 |
+
5 C28 -18.5280 9.1910 -1.3590 C.3 1 J62 0.1285
|
| 18 |
+
6 C01 -25.5730 9.0200 -5.7430 C.3 1 J62 -0.0343
|
| 19 |
+
7 C02 -24.4290 9.3220 -4.7280 C.ar 1 J62 -0.0527
|
| 20 |
+
8 C03 -24.0720 10.6380 -4.3900 C.ar 1 J62 -0.0663
|
| 21 |
+
9 C04 -23.0490 10.9400 -3.4760 C.ar 1 J62 -0.0563
|
| 22 |
+
10 C05 -23.6830 8.3300 -4.0780 C.ar 1 J62 -0.0663
|
| 23 |
+
11 C06 -22.6560 8.6320 -3.1560 C.ar 1 J62 -0.0563
|
| 24 |
+
12 C07 -22.3340 9.9510 -2.8430 C.ar 1 J62 0.0110
|
| 25 |
+
13 C09 -19.9700 8.8230 -1.6800 C.3 1 J62 0.1452
|
| 26 |
+
14 C11 -19.8830 6.5950 -0.9160 C.3 1 J62 0.1124
|
| 27 |
+
15 C12 -20.5870 5.6460 0.0850 C.3 1 J62 0.0730
|
| 28 |
+
16 C14 -18.3840 6.7310 -0.6020 C.3 1 J62 0.1195
|
| 29 |
+
17 C16 -17.7920 7.8560 -1.5330 C.3 1 J62 0.1475
|
| 30 |
+
18 C18 -15.7770 8.3940 -0.1380 C.2 1 J62 0.0867
|
| 31 |
+
19 C19 -14.4220 8.3480 -0.4220 C.2 1 J62 0.0657
|
| 32 |
+
20 C23 -11.1530 8.9910 2.1100 C.ar 1 J62 0.1290
|
| 33 |
+
21 C25 -12.0380 8.8990 -0.0640 C.ar 1 J62 -0.0604
|
| 34 |
+
22 C31 -9.6200 9.4500 0.2710 C.3 1 J62 -0.0313
|
| 35 |
+
23 F30 -10.1000 9.1770 2.9750 F 1 J62 -0.1918
|
| 36 |
+
24 N17 -16.4080 7.9880 -1.2910 N.pl3 1 J62 -0.1596
|
| 37 |
+
25 N26 -14.3520 7.9110 -1.7390 N.2 1 J62 -0.2176
|
| 38 |
+
26 N27 -15.4940 7.7090 -2.2290 N.2 1 J62 -0.0907
|
| 39 |
+
27 O10 -20.4810 7.8880 -0.7520 O.3 1 J62 -0.3530
|
| 40 |
+
28 O13 -21.9150 5.4950 -0.3540 O.3 1 J62 -0.3924
|
| 41 |
+
29 O15 -18.1980 7.1150 0.7360 O.3 1 J62 -0.3857
|
| 42 |
+
30 O29 -18.0390 10.0040 -2.4180 O.3 1 J62 -0.3848
|
| 43 |
+
31 S08 -21.0370 10.2850 -1.6710 S.3 1 J62 -0.0726
|
| 44 |
+
32 H1 -14.4150 8.2174 2.2311 H 1 J62 0.0518
|
| 45 |
+
33 H2 -12.5054 8.5885 3.7477 H 1 J62 0.0577
|
| 46 |
+
34 H3 -18.4026 9.6502 -0.3673 H 1 J62 0.0664
|
| 47 |
+
35 H4 -25.9976 9.9664 -6.1091 H 1 J62 0.0378
|
| 48 |
+
36 H5 -26.3594 8.4336 -5.2454 H 1 J62 0.0378
|
| 49 |
+
37 H6 -25.1693 8.4470 -6.5908 H 1 J62 0.0378
|
| 50 |
+
38 H7 -24.6096 11.4564 -4.8550 H 1 J62 0.0540
|
| 51 |
+
39 H8 -22.8178 11.9778 -3.2647 H 1 J62 0.0548
|
| 52 |
+
40 H9 -23.9024 7.2900 -4.2909 H 1 J62 0.0540
|
| 53 |
+
41 H10 -22.1092 7.8237 -2.6840 H 1 J62 0.0548
|
| 54 |
+
42 H11 -19.9945 8.3737 -2.6838 H 1 J62 0.0764
|
| 55 |
+
43 H12 -20.0189 6.2281 -1.9441 H 1 J62 0.0646
|
| 56 |
+
44 H13 -20.5705 6.0825 1.0945 H 1 J62 0.0584
|
| 57 |
+
45 H14 -20.0808 4.6695 0.0993 H 1 J62 0.0584
|
| 58 |
+
46 H15 -17.8741 5.7744 -0.7890 H 1 J62 0.0655
|
| 59 |
+
47 H16 -17.9259 7.5374 -2.5773 H 1 J62 0.0746
|
| 60 |
+
48 H17 -16.2443 8.6893 0.8003 H 1 J62 0.1066
|
| 61 |
+
49 H18 -11.9013 8.9665 -1.1372 H 1 J62 0.0509
|
| 62 |
+
50 H19 -8.9328 9.5573 1.1232 H 1 J62 0.0382
|
| 63 |
+
51 H20 -9.6687 10.3994 -0.2824 H 1 J62 0.0382
|
| 64 |
+
52 H21 -9.2555 8.6550 -0.3961 H 1 J62 0.0382
|
| 65 |
+
53 H22 -22.3411 6.3440 -0.3683 H 1 J62 0.2095
|
| 66 |
+
54 H23 -17.2698 7.2227 0.9073 H 1 J62 0.2100
|
| 67 |
+
55 H24 -17.0981 10.1026 -2.3315 H 1 J62 0.2101
|
| 68 |
+
@<TRIPOS>BOND
|
| 69 |
+
1 1 2 ar
|
| 70 |
+
2 19 1 1
|
| 71 |
+
3 1 21 ar
|
| 72 |
+
4 2 3 ar
|
| 73 |
+
5 3 20 ar
|
| 74 |
+
6 4 20 ar
|
| 75 |
+
7 21 4 ar
|
| 76 |
+
8 4 22 1
|
| 77 |
+
9 5 13 1
|
| 78 |
+
10 17 5 1
|
| 79 |
+
11 5 30 1
|
| 80 |
+
12 7 6 1
|
| 81 |
+
13 8 7 ar
|
| 82 |
+
14 10 7 ar
|
| 83 |
+
15 9 8 ar
|
| 84 |
+
16 12 9 ar
|
| 85 |
+
17 11 10 ar
|
| 86 |
+
18 12 11 ar
|
| 87 |
+
19 31 12 1
|
| 88 |
+
20 13 27 1
|
| 89 |
+
21 13 31 1
|
| 90 |
+
22 14 15 1
|
| 91 |
+
23 16 14 1
|
| 92 |
+
24 14 27 1
|
| 93 |
+
25 15 28 1
|
| 94 |
+
26 17 16 1
|
| 95 |
+
27 16 29 1
|
| 96 |
+
28 24 17 1
|
| 97 |
+
29 18 19 2
|
| 98 |
+
30 18 24 1
|
| 99 |
+
31 19 25 1
|
| 100 |
+
32 20 23 1
|
| 101 |
+
33 24 26 1
|
| 102 |
+
34 25 26 2
|
| 103 |
+
35 2 32 1
|
| 104 |
+
36 3 33 1
|
| 105 |
+
37 5 34 1
|
| 106 |
+
38 6 35 1
|
| 107 |
+
39 6 36 1
|
| 108 |
+
40 6 37 1
|
| 109 |
+
41 8 38 1
|
| 110 |
+
42 9 39 1
|
| 111 |
+
43 10 40 1
|
| 112 |
+
44 11 41 1
|
| 113 |
+
45 13 42 1
|
| 114 |
+
46 14 43 1
|
| 115 |
+
47 15 44 1
|
| 116 |
+
48 15 45 1
|
| 117 |
+
49 16 46 1
|
| 118 |
+
50 17 47 1
|
| 119 |
+
51 18 48 1
|
| 120 |
+
52 21 49 1
|
| 121 |
+
53 22 50 1
|
| 122 |
+
54 22 51 1
|
| 123 |
+
55 22 52 1
|
| 124 |
+
56 28 53 1
|
| 125 |
+
57 29 54 1
|
| 126 |
+
58 30 55 1
|
| 127 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 128 |
+
1 J62 1
|
| 129 |
+
|
6qlu/6qlu_ligand.sdf
ADDED
|
@@ -0,0 +1,119 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6qlu_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-13.3160 8.6070 0.4240 C 0 0 0 0 0
|
| 6 |
+
-13.4480 8.4790 1.8170 C 0 0 0 0 0
|
| 7 |
+
-12.3850 8.6760 2.6740 C 0 0 0 0 0
|
| 8 |
+
-10.9350 9.1070 0.7540 C 0 0 0 0 0
|
| 9 |
+
-18.5280 9.1910 -1.3590 C 0 0 0 0 0
|
| 10 |
+
-25.5730 9.0200 -5.7430 C 0 0 0 0 0
|
| 11 |
+
-24.4290 9.3220 -4.7280 C 0 0 0 0 0
|
| 12 |
+
-24.0720 10.6380 -4.3900 C 0 0 0 0 0
|
| 13 |
+
-23.0490 10.9400 -3.4760 C 0 0 0 0 0
|
| 14 |
+
-23.6830 8.3300 -4.0780 C 0 0 0 0 0
|
| 15 |
+
-22.6560 8.6320 -3.1560 C 0 0 0 0 0
|
| 16 |
+
-22.3340 9.9510 -2.8430 C 0 0 0 0 0
|
| 17 |
+
-19.9700 8.8230 -1.6800 C 0 0 0 0 0
|
| 18 |
+
-19.8830 6.5950 -0.9160 C 0 0 0 0 0
|
| 19 |
+
-20.5870 5.6460 0.0850 C 0 0 0 0 0
|
| 20 |
+
-18.3840 6.7310 -0.6020 C 0 0 0 0 0
|
| 21 |
+
-17.7920 7.8560 -1.5330 C 0 0 0 0 0
|
| 22 |
+
-15.7770 8.3940 -0.1380 C 0 0 0 0 0
|
| 23 |
+
-14.4220 8.3480 -0.4220 C 0 0 0 0 0
|
| 24 |
+
-11.1530 8.9910 2.1100 C 0 0 0 0 0
|
| 25 |
+
-12.0380 8.8990 -0.0640 C 0 0 0 0 0
|
| 26 |
+
-9.6200 9.4500 0.2710 C 0 0 0 0 0
|
| 27 |
+
-10.1000 9.1770 2.9750 F 0 0 0 0 0
|
| 28 |
+
-16.4080 7.9880 -1.2910 N 0 0 0 0 0
|
| 29 |
+
-14.3520 7.9110 -1.7390 N 0 0 0 0 0
|
| 30 |
+
-15.4940 7.7090 -2.2290 N 0 0 0 0 0
|
| 31 |
+
-20.4810 7.8880 -0.7520 O 0 0 0 0 0
|
| 32 |
+
-21.9150 5.4950 -0.3540 O 0 0 0 0 0
|
| 33 |
+
-18.1980 7.1150 0.7360 O 0 0 0 0 0
|
| 34 |
+
-18.0390 10.0040 -2.4180 O 0 0 0 0 0
|
| 35 |
+
-21.0370 10.2850 -1.6710 S 0 0 0 0 0
|
| 36 |
+
-14.4204 8.2159 2.2334 H 0 0 0 0 0
|
| 37 |
+
-12.5061 8.5880 3.7537 H 0 0 0 0 0
|
| 38 |
+
-18.4162 9.6798 -0.3912 H 0 0 0 0 0
|
| 39 |
+
-26.5069 9.4425 -5.3722 H 0 0 0 0 0
|
| 40 |
+
-25.3286 9.4657 -6.7072 H 0 0 0 0 0
|
| 41 |
+
-25.6807 7.9413 -5.8568 H 0 0 0 0 0
|
| 42 |
+
-24.6126 11.4609 -4.8576 H 0 0 0 0 0
|
| 43 |
+
-22.8165 11.9835 -3.2635 H 0 0 0 0 0
|
| 44 |
+
-23.9036 7.2842 -4.2921 H 0 0 0 0 0
|
| 45 |
+
-22.1062 7.8193 -2.6814 H 0 0 0 0 0
|
| 46 |
+
-19.9654 8.3804 -2.6761 H 0 0 0 0 0
|
| 47 |
+
-19.9911 6.2000 -1.9261 H 0 0 0 0 0
|
| 48 |
+
-20.5592 6.0600 1.0929 H 0 0 0 0 0
|
| 49 |
+
-20.0814 4.6811 0.1217 H 0 0 0 0 0
|
| 50 |
+
-17.8877 5.7751 -0.7696 H 0 0 0 0 0
|
| 51 |
+
-17.9406 7.5600 -2.5714 H 0 0 0 0 0
|
| 52 |
+
-16.2447 8.6896 0.8011 H 0 0 0 0 0
|
| 53 |
+
-11.9005 8.9669 -1.1432 H 0 0 0 0 0
|
| 54 |
+
-9.3280 10.4199 0.6736 H 0 0 0 0 0
|
| 55 |
+
-8.9066 8.6916 0.5935 H 0 0 0 0 0
|
| 56 |
+
-9.6351 9.4968 -0.8179 H 0 0 0 0 0
|
| 57 |
+
-22.3844 4.9102 0.2454 H 0 0 0 0 0
|
| 58 |
+
-17.2587 7.1958 0.9169 H 0 0 0 0 0
|
| 59 |
+
-17.1286 10.2493 -2.2374 H 0 0 0 0 0
|
| 60 |
+
1 2 4 0 0 0
|
| 61 |
+
19 1 1 0 0 0
|
| 62 |
+
1 21 4 0 0 0
|
| 63 |
+
2 3 4 0 0 0
|
| 64 |
+
3 20 4 0 0 0
|
| 65 |
+
4 20 4 0 0 0
|
| 66 |
+
21 4 4 0 0 0
|
| 67 |
+
4 22 1 0 0 0
|
| 68 |
+
5 13 1 0 0 0
|
| 69 |
+
17 5 1 0 0 0
|
| 70 |
+
5 30 1 0 0 0
|
| 71 |
+
7 6 1 0 0 0
|
| 72 |
+
8 7 4 0 0 0
|
| 73 |
+
10 7 4 0 0 0
|
| 74 |
+
9 8 4 0 0 0
|
| 75 |
+
12 9 4 0 0 0
|
| 76 |
+
11 10 4 0 0 0
|
| 77 |
+
12 11 4 0 0 0
|
| 78 |
+
31 12 1 0 0 0
|
| 79 |
+
13 27 1 0 0 0
|
| 80 |
+
13 31 1 0 0 0
|
| 81 |
+
14 15 1 0 0 0
|
| 82 |
+
16 14 1 0 0 0
|
| 83 |
+
14 27 1 0 0 0
|
| 84 |
+
15 28 1 0 0 0
|
| 85 |
+
17 16 1 0 0 0
|
| 86 |
+
16 29 1 0 0 0
|
| 87 |
+
24 17 1 0 0 0
|
| 88 |
+
18 19 4 0 0 0
|
| 89 |
+
18 24 4 0 0 0
|
| 90 |
+
19 25 4 0 0 0
|
| 91 |
+
20 23 1 0 0 0
|
| 92 |
+
24 26 4 0 0 0
|
| 93 |
+
25 26 4 0 0 0
|
| 94 |
+
2 32 1 0 0 0
|
| 95 |
+
3 33 1 0 0 0
|
| 96 |
+
5 34 1 0 0 0
|
| 97 |
+
6 35 1 0 0 0
|
| 98 |
+
6 36 1 0 0 0
|
| 99 |
+
6 37 1 0 0 0
|
| 100 |
+
8 38 1 0 0 0
|
| 101 |
+
9 39 1 0 0 0
|
| 102 |
+
10 40 1 0 0 0
|
| 103 |
+
11 41 1 0 0 0
|
| 104 |
+
13 42 1 0 0 0
|
| 105 |
+
14 43 1 0 0 0
|
| 106 |
+
15 44 1 0 0 0
|
| 107 |
+
15 45 1 0 0 0
|
| 108 |
+
16 46 1 0 0 0
|
| 109 |
+
17 47 1 0 0 0
|
| 110 |
+
18 48 1 0 0 0
|
| 111 |
+
21 49 1 0 0 0
|
| 112 |
+
22 50 1 0 0 0
|
| 113 |
+
22 51 1 0 0 0
|
| 114 |
+
22 52 1 0 0 0
|
| 115 |
+
28 53 1 0 0 0
|
| 116 |
+
29 54 1 0 0 0
|
| 117 |
+
30 55 1 0 0 0
|
| 118 |
+
M END
|
| 119 |
+
$$$$
|
6qlu/6qlu_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-08-19
|
| 2 |
+
ATOM 1 N PRO A 1 6.468 4.976 10.159 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA PRO A 1 5.066 5.101 9.752 1.00 0.00 C
|
| 4 |
+
ATOM 3 C PRO A 1 4.839 4.721 8.291 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB PRO A 1 4.764 6.584 9.983 1.00 0.00 C
|
| 6 |
+
ATOM 5 O PRO A 1 5.713 4.942 7.449 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG PRO A 1 6.098 7.212 10.226 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD PRO A 1 7.105 6.122 10.451 1.00 0.00 C
|
| 9 |
+
ATOM 8 N LEU A 2 3.751 4.046 7.950 1.00 0.00 N
|
| 10 |
+
ATOM 9 CA LEU A 2 3.381 3.740 6.572 1.00 0.00 C
|
| 11 |
+
ATOM 10 C LEU A 2 2.792 4.966 5.883 1.00 0.00 C
|
| 12 |
+
ATOM 11 CB LEU A 2 2.378 2.584 6.530 1.00 0.00 C
|
| 13 |
+
ATOM 12 O LEU A 2 2.087 5.759 6.512 1.00 0.00 O
|
| 14 |
+
ATOM 13 CG LEU A 2 2.848 1.257 7.128 1.00 0.00 C
|
| 15 |
+
ATOM 14 CD1 LEU A 2 1.707 0.245 7.132 1.00 0.00 C
|
| 16 |
+
ATOM 15 CD2 LEU A 2 4.045 0.716 6.355 1.00 0.00 C
|
| 17 |
+
ATOM 16 N ILE A 3 3.046 5.090 4.648 1.00 0.00 N
|
| 18 |
+
ATOM 17 CA ILE A 3 2.584 6.258 3.907 1.00 0.00 C
|
| 19 |
+
ATOM 18 C ILE A 3 1.148 6.035 3.437 1.00 0.00 C
|
| 20 |
+
ATOM 19 CB ILE A 3 3.501 6.562 2.702 1.00 0.00 C
|
| 21 |
+
ATOM 20 O ILE A 3 0.842 5.015 2.817 1.00 0.00 O
|
| 22 |
+
ATOM 21 CG1 ILE A 3 4.930 6.848 3.176 1.00 0.00 C
|
| 23 |
+
ATOM 22 CG2 ILE A 3 2.950 7.736 1.886 1.00 0.00 C
|
| 24 |
+
ATOM 23 CD1 ILE A 3 5.947 6.956 2.049 1.00 0.00 C
|
| 25 |
+
ATOM 24 N VAL A 4 0.285 6.999 3.615 1.00 0.00 N
|
| 26 |
+
ATOM 25 CA VAL A 4 -1.117 6.973 3.211 1.00 0.00 C
|
| 27 |
+
ATOM 26 C VAL A 4 -1.326 7.884 2.005 1.00 0.00 C
|
| 28 |
+
ATOM 27 CB VAL A 4 -2.049 7.399 4.369 1.00 0.00 C
|
| 29 |
+
ATOM 28 O VAL A 4 -0.823 9.010 1.975 1.00 0.00 O
|
| 30 |
+
ATOM 29 CG1 VAL A 4 -3.501 7.466 3.897 1.00 0.00 C
|
| 31 |
+
ATOM 30 CG2 VAL A 4 -1.911 6.437 5.546 1.00 0.00 C
|
| 32 |
+
ATOM 31 N PRO A 5 -1.972 7.434 0.938 1.00 0.00 N
|
| 33 |
+
ATOM 32 CA PRO A 5 -2.729 6.185 0.833 1.00 0.00 C
|
| 34 |
+
ATOM 33 C PRO A 5 -1.829 4.953 0.791 1.00 0.00 C
|
| 35 |
+
ATOM 34 CB PRO A 5 -3.495 6.346 -0.483 1.00 0.00 C
|
| 36 |
+
ATOM 35 O PRO A 5 -0.717 5.012 0.260 1.00 0.00 O
|
| 37 |
+
ATOM 36 CG PRO A 5 -2.652 7.265 -1.306 1.00 0.00 C
|
| 38 |
+
ATOM 37 CD PRO A 5 -1.941 8.214 -0.384 1.00 0.00 C
|
| 39 |
+
ATOM 38 N TYR A 6 -2.313 3.901 1.444 1.00 0.00 N
|
| 40 |
+
ATOM 39 CA TYR A 6 -1.595 2.637 1.568 1.00 0.00 C
|
| 41 |
+
ATOM 40 C TYR A 6 -2.401 1.490 0.970 1.00 0.00 C
|
| 42 |
+
ATOM 41 CB TYR A 6 -1.275 2.341 3.037 1.00 0.00 C
|
| 43 |
+
ATOM 42 O TYR A 6 -3.625 1.444 1.114 1.00 0.00 O
|
| 44 |
+
ATOM 43 CG TYR A 6 -0.500 1.062 3.244 1.00 0.00 C
|
| 45 |
+
ATOM 44 CD1 TYR A 6 -1.142 -0.104 3.655 1.00 0.00 C
|
| 46 |
+
ATOM 45 CD2 TYR A 6 0.872 1.018 3.030 1.00 0.00 C
|
| 47 |
+
ATOM 46 CE1 TYR A 6 -0.432 -1.284 3.849 1.00 0.00 C
|
| 48 |
+
ATOM 47 CE2 TYR A 6 1.593 -0.156 3.221 1.00 0.00 C
|
| 49 |
+
ATOM 48 OH TYR A 6 1.641 -2.466 3.821 1.00 0.00 O
|
| 50 |
+
ATOM 49 CZ TYR A 6 0.933 -1.301 3.630 1.00 0.00 C
|
| 51 |
+
ATOM 50 N ASN A 7 -1.715 0.526 0.316 1.00 0.00 N
|
| 52 |
+
ATOM 51 CA ASN A 7 -2.320 -0.686 -0.228 1.00 0.00 C
|
| 53 |
+
ATOM 52 C ASN A 7 -1.741 -1.941 0.417 1.00 0.00 C
|
| 54 |
+
ATOM 53 CB ASN A 7 -2.142 -0.739 -1.747 1.00 0.00 C
|
| 55 |
+
ATOM 54 O ASN A 7 -0.553 -2.230 0.266 1.00 0.00 O
|
| 56 |
+
ATOM 55 CG ASN A 7 -2.975 0.302 -2.470 1.00 0.00 C
|
| 57 |
+
ATOM 56 ND2 ASN A 7 -2.314 1.165 -3.233 1.00 0.00 N
|
| 58 |
+
ATOM 57 OD1 ASN A 7 -4.202 0.330 -2.343 1.00 0.00 O
|
| 59 |
+
ATOM 58 N LEU A 8 -2.585 -2.646 1.091 1.00 0.00 N
|
| 60 |
+
ATOM 59 CA LEU A 8 -2.244 -3.977 1.581 1.00 0.00 C
|
| 61 |
+
ATOM 60 C LEU A 8 -2.644 -5.047 0.571 1.00 0.00 C
|
| 62 |
+
ATOM 61 CB LEU A 8 -2.927 -4.245 2.924 1.00 0.00 C
|
| 63 |
+
ATOM 62 O LEU A 8 -3.834 -5.304 0.372 1.00 0.00 O
|
| 64 |
+
ATOM 63 CG LEU A 8 -2.642 -5.601 3.572 1.00 0.00 C
|
| 65 |
+
ATOM 64 CD1 LEU A 8 -1.157 -5.732 3.894 1.00 0.00 C
|
| 66 |
+
ATOM 65 CD2 LEU A 8 -3.485 -5.781 4.830 1.00 0.00 C
|
| 67 |
+
ATOM 66 N PRO A 9 -1.658 -5.717 -0.048 1.00 0.00 N
|
| 68 |
+
ATOM 67 CA PRO A 9 -1.997 -6.832 -0.935 1.00 0.00 C
|
| 69 |
+
ATOM 68 C PRO A 9 -2.555 -8.037 -0.181 1.00 0.00 C
|
| 70 |
+
ATOM 69 CB PRO A 9 -0.661 -7.174 -1.599 1.00 0.00 C
|
| 71 |
+
ATOM 70 O PRO A 9 -2.094 -8.349 0.920 1.00 0.00 O
|
| 72 |
+
ATOM 71 CG PRO A 9 0.377 -6.761 -0.605 1.00 0.00 C
|
| 73 |
+
ATOM 72 CD PRO A 9 -0.163 -5.612 0.198 1.00 0.00 C
|
| 74 |
+
ATOM 73 N LEU A 10 -3.526 -8.655 -0.727 1.00 0.00 N
|
| 75 |
+
ATOM 74 CA LEU A 10 -4.139 -9.883 -0.232 1.00 0.00 C
|
| 76 |
+
ATOM 75 C LEU A 10 -4.027 -11.001 -1.264 1.00 0.00 C
|
| 77 |
+
ATOM 76 CB LEU A 10 -5.608 -9.644 0.122 1.00 0.00 C
|
| 78 |
+
ATOM 77 O LEU A 10 -5.023 -11.378 -1.886 1.00 0.00 O
|
| 79 |
+
ATOM 78 CG LEU A 10 -5.890 -8.533 1.135 1.00 0.00 C
|
| 80 |
+
ATOM 79 CD1 LEU A 10 -7.389 -8.266 1.228 1.00 0.00 C
|
| 81 |
+
ATOM 80 CD2 LEU A 10 -5.322 -8.900 2.502 1.00 0.00 C
|
| 82 |
+
ATOM 81 N PRO A 11 -2.850 -11.570 -1.274 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA PRO A 11 -2.646 -12.609 -2.287 1.00 0.00 C
|
| 84 |
+
ATOM 83 C PRO A 11 -3.606 -13.786 -2.127 1.00 0.00 C
|
| 85 |
+
ATOM 84 CB PRO A 11 -1.199 -13.049 -2.052 1.00 0.00 C
|
| 86 |
+
ATOM 85 O PRO A 11 -3.781 -14.299 -1.019 1.00 0.00 O
|
| 87 |
+
ATOM 86 CG PRO A 11 -0.869 -12.565 -0.677 1.00 0.00 C
|
| 88 |
+
ATOM 87 CD PRO A 11 -1.862 -11.505 -0.295 1.00 0.00 C
|
| 89 |
+
ATOM 88 N GLY A 12 -4.346 -14.146 -3.053 1.00 0.00 N
|
| 90 |
+
ATOM 89 CA GLY A 12 -5.323 -15.222 -3.029 1.00 0.00 C
|
| 91 |
+
ATOM 90 C GLY A 12 -6.704 -14.765 -2.598 1.00 0.00 C
|
| 92 |
+
ATOM 91 O GLY A 12 -7.614 -15.581 -2.444 1.00 0.00 O
|
| 93 |
+
ATOM 92 N GLY A 13 -6.767 -13.536 -2.332 1.00 0.00 N
|
| 94 |
+
ATOM 93 CA GLY A 13 -8.022 -12.938 -1.902 1.00 0.00 C
|
| 95 |
+
ATOM 94 C GLY A 13 -8.283 -13.100 -0.418 1.00 0.00 C
|
| 96 |
+
ATOM 95 O GLY A 13 -7.402 -13.530 0.330 1.00 0.00 O
|
| 97 |
+
ATOM 96 N VAL A 14 -9.511 -12.634 0.018 1.00 0.00 N
|
| 98 |
+
ATOM 97 CA VAL A 14 -9.895 -12.853 1.407 1.00 0.00 C
|
| 99 |
+
ATOM 98 C VAL A 14 -10.603 -14.199 1.542 1.00 0.00 C
|
| 100 |
+
ATOM 99 CB VAL A 14 -10.806 -11.719 1.930 1.00 0.00 C
|
| 101 |
+
ATOM 100 O VAL A 14 -11.301 -14.636 0.624 1.00 0.00 O
|
| 102 |
+
ATOM 101 CG1 VAL A 14 -10.075 -10.378 1.885 1.00 0.00 C
|
| 103 |
+
ATOM 102 CG2 VAL A 14 -12.098 -11.655 1.118 1.00 0.00 C
|
| 104 |
+
ATOM 103 N VAL A 15 -10.442 -14.825 2.717 1.00 0.00 N
|
| 105 |
+
ATOM 104 CA VAL A 15 -11.075 -16.105 3.019 1.00 0.00 C
|
| 106 |
+
ATOM 105 C VAL A 15 -11.679 -16.065 4.420 1.00 0.00 C
|
| 107 |
+
ATOM 106 CB VAL A 15 -10.073 -17.276 2.903 1.00 0.00 C
|
| 108 |
+
ATOM 107 O VAL A 15 -11.226 -15.303 5.278 1.00 0.00 O
|
| 109 |
+
ATOM 108 CG1 VAL A 15 -9.601 -17.443 1.461 1.00 0.00 C
|
| 110 |
+
ATOM 109 CG2 VAL A 15 -8.884 -17.052 3.835 1.00 0.00 C
|
| 111 |
+
ATOM 110 N PRO A 16 -12.768 -16.862 4.645 1.00 0.00 N
|
| 112 |
+
ATOM 111 CA PRO A 16 -13.311 -16.906 6.004 1.00 0.00 C
|
| 113 |
+
ATOM 112 C PRO A 16 -12.234 -17.133 7.063 1.00 0.00 C
|
| 114 |
+
ATOM 113 CB PRO A 16 -14.287 -18.084 5.957 1.00 0.00 C
|
| 115 |
+
ATOM 114 O PRO A 16 -11.310 -17.923 6.850 1.00 0.00 O
|
| 116 |
+
ATOM 115 CG PRO A 16 -14.776 -18.117 4.545 1.00 0.00 C
|
| 117 |
+
ATOM 116 CD PRO A 16 -13.627 -17.793 3.634 1.00 0.00 C
|
| 118 |
+
ATOM 117 N ARG A 17 -12.321 -16.475 8.152 1.00 0.00 N
|
| 119 |
+
ATOM 118 CA ARG A 17 -11.462 -16.524 9.330 1.00 0.00 C
|
| 120 |
+
ATOM 119 C ARG A 17 -10.176 -15.738 9.105 1.00 0.00 C
|
| 121 |
+
ATOM 120 CB ARG A 17 -11.134 -17.974 9.697 1.00 0.00 C
|
| 122 |
+
ATOM 121 O ARG A 17 -9.275 -15.756 9.946 1.00 0.00 O
|
| 123 |
+
ATOM 122 CG ARG A 17 -12.349 -18.806 10.071 1.00 0.00 C
|
| 124 |
+
ATOM 123 CD ARG A 17 -11.952 -20.145 10.678 1.00 0.00 C
|
| 125 |
+
ATOM 124 NE ARG A 17 -11.115 -19.971 11.861 1.00 0.00 N
|
| 126 |
+
ATOM 125 NH1 ARG A 17 -12.519 -21.137 13.278 1.00 0.00 N
|
| 127 |
+
ATOM 126 NH2 ARG A 17 -10.570 -20.231 14.077 1.00 0.00 N
|
| 128 |
+
ATOM 127 CZ ARG A 17 -11.404 -20.447 13.070 1.00 0.00 C
|
| 129 |
+
ATOM 128 N MET A 18 -10.064 -15.085 8.038 1.00 0.00 N
|
| 130 |
+
ATOM 129 CA MET A 18 -9.012 -14.084 7.883 1.00 0.00 C
|
| 131 |
+
ATOM 130 C MET A 18 -9.314 -12.842 8.716 1.00 0.00 C
|
| 132 |
+
ATOM 131 CB MET A 18 -8.848 -13.699 6.411 1.00 0.00 C
|
| 133 |
+
ATOM 132 O MET A 18 -10.406 -12.277 8.622 1.00 0.00 O
|
| 134 |
+
ATOM 133 CG MET A 18 -7.704 -12.732 6.154 1.00 0.00 C
|
| 135 |
+
ATOM 134 SD MET A 18 -7.563 -12.265 4.386 1.00 0.00 S
|
| 136 |
+
ATOM 135 CE MET A 18 -6.878 -13.800 3.703 1.00 0.00 C
|
| 137 |
+
ATOM 136 N LEU A 19 -8.333 -12.459 9.552 1.00 0.00 N
|
| 138 |
+
ATOM 137 CA LEU A 19 -8.411 -11.260 10.381 1.00 0.00 C
|
| 139 |
+
ATOM 138 C LEU A 19 -7.444 -10.191 9.883 1.00 0.00 C
|
| 140 |
+
ATOM 139 CB LEU A 19 -8.108 -11.598 11.843 1.00 0.00 C
|
| 141 |
+
ATOM 140 O LEU A 19 -6.232 -10.414 9.844 1.00 0.00 O
|
| 142 |
+
ATOM 141 CG LEU A 19 -8.181 -10.438 12.836 1.00 0.00 C
|
| 143 |
+
ATOM 142 CD1 LEU A 19 -9.614 -9.928 12.953 1.00 0.00 C
|
| 144 |
+
ATOM 143 CD2 LEU A 19 -7.648 -10.866 14.199 1.00 0.00 C
|
| 145 |
+
ATOM 144 N ILE A 20 -7.933 -9.051 9.508 1.00 0.00 N
|
| 146 |
+
ATOM 145 CA ILE A 20 -7.132 -7.894 9.123 1.00 0.00 C
|
| 147 |
+
ATOM 146 C ILE A 20 -7.046 -6.914 10.291 1.00 0.00 C
|
| 148 |
+
ATOM 147 CB ILE A 20 -7.716 -7.193 7.876 1.00 0.00 C
|
| 149 |
+
ATOM 148 O ILE A 20 -8.063 -6.578 10.902 1.00 0.00 O
|
| 150 |
+
ATOM 149 CG1 ILE A 20 -7.778 -8.169 6.695 1.00 0.00 C
|
| 151 |
+
ATOM 150 CG2 ILE A 20 -6.891 -5.953 7.519 1.00 0.00 C
|
| 152 |
+
ATOM 151 CD1 ILE A 20 -9.141 -8.820 6.502 1.00 0.00 C
|
| 153 |
+
ATOM 152 N THR A 21 -5.849 -6.481 10.618 1.00 0.00 N
|
| 154 |
+
ATOM 153 CA THR A 21 -5.606 -5.546 11.710 1.00 0.00 C
|
| 155 |
+
ATOM 154 C THR A 21 -4.930 -4.278 11.196 1.00 0.00 C
|
| 156 |
+
ATOM 155 CB THR A 21 -4.738 -6.184 12.810 1.00 0.00 C
|
| 157 |
+
ATOM 156 O THR A 21 -3.915 -4.349 10.500 1.00 0.00 O
|
| 158 |
+
ATOM 157 CG2 THR A 21 -4.589 -5.248 14.006 1.00 0.00 C
|
| 159 |
+
ATOM 158 OG1 THR A 21 -5.350 -7.404 13.246 1.00 0.00 O
|
| 160 |
+
ATOM 159 N ILE A 22 -5.523 -3.139 11.509 1.00 0.00 N
|
| 161 |
+
ATOM 160 CA ILE A 22 -5.007 -1.822 11.153 1.00 0.00 C
|
| 162 |
+
ATOM 161 C ILE A 22 -4.762 -1.005 12.419 1.00 0.00 C
|
| 163 |
+
ATOM 162 CB ILE A 22 -5.972 -1.071 10.209 1.00 0.00 C
|
| 164 |
+
ATOM 163 O ILE A 22 -5.674 -0.815 13.229 1.00 0.00 O
|
| 165 |
+
ATOM 164 CG1 ILE A 22 -6.221 -1.891 8.938 1.00 0.00 C
|
| 166 |
+
ATOM 165 CG2 ILE A 22 -5.424 0.317 9.868 1.00 0.00 C
|
| 167 |
+
ATOM 166 CD1 ILE A 22 -7.607 -1.698 8.338 1.00 0.00 C
|
| 168 |
+
ATOM 167 N LEU A 23 -3.572 -0.555 12.618 1.00 0.00 N
|
| 169 |
+
ATOM 168 CA LEU A 23 -3.170 0.314 13.720 1.00 0.00 C
|
| 170 |
+
ATOM 169 C LEU A 23 -2.764 1.690 13.205 1.00 0.00 C
|
| 171 |
+
ATOM 170 CB LEU A 23 -2.015 -0.314 14.503 1.00 0.00 C
|
| 172 |
+
ATOM 171 O LEU A 23 -2.044 1.798 12.210 1.00 0.00 O
|
| 173 |
+
ATOM 172 CG LEU A 23 -2.270 -1.701 15.093 1.00 0.00 C
|
| 174 |
+
ATOM 173 CD1 LEU A 23 -1.029 -2.203 15.824 1.00 0.00 C
|
| 175 |
+
ATOM 174 CD2 LEU A 23 -3.473 -1.671 16.031 1.00 0.00 C
|
| 176 |
+
ATOM 175 N GLY A 24 -3.218 2.684 13.878 1.00 0.00 N
|
| 177 |
+
ATOM 176 CA GLY A 24 -2.855 4.045 13.518 1.00 0.00 C
|
| 178 |
+
ATOM 177 C GLY A 24 -3.319 5.075 14.530 1.00 0.00 C
|
| 179 |
+
ATOM 178 O GLY A 24 -3.781 4.720 15.617 1.00 0.00 O
|
| 180 |
+
ATOM 179 N THR A 25 -3.148 6.369 14.157 1.00 0.00 N
|
| 181 |
+
ATOM 180 CA THR A 25 -3.643 7.522 14.900 1.00 0.00 C
|
| 182 |
+
ATOM 181 C THR A 25 -4.487 8.422 14.001 1.00 0.00 C
|
| 183 |
+
ATOM 182 CB THR A 25 -2.486 8.337 15.504 1.00 0.00 C
|
| 184 |
+
ATOM 183 O THR A 25 -4.113 8.694 12.859 1.00 0.00 O
|
| 185 |
+
ATOM 184 CG2 THR A 25 -3.008 9.485 16.361 1.00 0.00 C
|
| 186 |
+
ATOM 185 OG1 THR A 25 -1.678 7.478 16.318 1.00 0.00 O
|
| 187 |
+
ATOM 186 N VAL A 26 -5.636 8.794 14.552 1.00 0.00 N
|
| 188 |
+
ATOM 187 CA VAL A 26 -6.443 9.776 13.835 1.00 0.00 C
|
| 189 |
+
ATOM 188 C VAL A 26 -5.745 11.134 13.859 1.00 0.00 C
|
| 190 |
+
ATOM 189 CB VAL A 26 -7.861 9.894 14.436 1.00 0.00 C
|
| 191 |
+
ATOM 190 O VAL A 26 -5.365 11.624 14.924 1.00 0.00 O
|
| 192 |
+
ATOM 191 CG1 VAL A 26 -8.691 10.920 13.666 1.00 0.00 C
|
| 193 |
+
ATOM 192 CG2 VAL A 26 -8.555 8.533 14.436 1.00 0.00 C
|
| 194 |
+
ATOM 193 N LYS A 27 -5.510 11.759 12.649 1.00 0.00 N
|
| 195 |
+
ATOM 194 CA LYS A 27 -4.870 13.071 12.619 1.00 0.00 C
|
| 196 |
+
ATOM 195 C LYS A 27 -5.735 14.121 13.310 1.00 0.00 C
|
| 197 |
+
ATOM 196 CB LYS A 27 -4.583 13.495 11.178 1.00 0.00 C
|
| 198 |
+
ATOM 197 O LYS A 27 -6.964 14.020 13.310 1.00 0.00 O
|
| 199 |
+
ATOM 198 CG LYS A 27 -3.463 12.709 10.512 1.00 0.00 C
|
| 200 |
+
ATOM 199 CD LYS A 27 -3.235 13.168 9.077 1.00 0.00 C
|
| 201 |
+
ATOM 200 CE LYS A 27 -2.108 12.388 8.414 1.00 0.00 C
|
| 202 |
+
ATOM 201 NZ LYS A 27 -1.954 12.755 6.974 1.00 0.00 N
|
| 203 |
+
ATOM 202 N PRO A 28 -5.013 15.160 13.836 1.00 0.00 N
|
| 204 |
+
ATOM 203 CA PRO A 28 -5.806 16.292 14.322 1.00 0.00 C
|
| 205 |
+
ATOM 204 C PRO A 28 -6.695 16.898 13.238 1.00 0.00 C
|
| 206 |
+
ATOM 205 CB PRO A 28 -4.745 17.295 14.782 1.00 0.00 C
|
| 207 |
+
ATOM 206 O PRO A 28 -6.284 16.995 12.080 1.00 0.00 O
|
| 208 |
+
ATOM 207 CG PRO A 28 -3.515 16.475 15.002 1.00 0.00 C
|
| 209 |
+
ATOM 208 CD PRO A 28 -3.510 15.347 14.010 1.00 0.00 C
|
| 210 |
+
ATOM 209 N ASN A 29 -7.896 17.218 13.382 1.00 0.00 N
|
| 211 |
+
ATOM 210 CA ASN A 29 -8.876 17.827 12.490 1.00 0.00 C
|
| 212 |
+
ATOM 211 C ASN A 29 -9.268 16.881 11.359 1.00 0.00 C
|
| 213 |
+
ATOM 212 CB ASN A 29 -8.340 19.142 11.920 1.00 0.00 C
|
| 214 |
+
ATOM 213 O ASN A 29 -9.456 17.312 10.219 1.00 0.00 O
|
| 215 |
+
ATOM 214 CG ASN A 29 -7.992 20.147 13.000 1.00 0.00 C
|
| 216 |
+
ATOM 215 ND2 ASN A 29 -6.923 20.905 12.783 1.00 0.00 N
|
| 217 |
+
ATOM 216 OD1 ASN A 29 -8.679 20.242 14.021 1.00 0.00 O
|
| 218 |
+
ATOM 217 N ALA A 30 -9.125 15.609 11.587 1.00 0.00 N
|
| 219 |
+
ATOM 218 CA ALA A 30 -9.513 14.599 10.606 1.00 0.00 C
|
| 220 |
+
ATOM 219 C ALA A 30 -10.919 14.861 10.078 1.00 0.00 C
|
| 221 |
+
ATOM 220 CB ALA A 30 -9.429 13.203 11.218 1.00 0.00 C
|
| 222 |
+
ATOM 221 O ALA A 30 -11.811 15.255 10.833 1.00 0.00 O
|
| 223 |
+
ATOM 222 N ASN A 31 -11.107 14.598 8.805 1.00 0.00 N
|
| 224 |
+
ATOM 223 CA ASN A 31 -12.430 14.665 8.196 1.00 0.00 C
|
| 225 |
+
ATOM 224 C ASN A 31 -12.959 13.276 7.848 1.00 0.00 C
|
| 226 |
+
ATOM 225 CB ASN A 31 -12.404 15.551 6.949 1.00 0.00 C
|
| 227 |
+
ATOM 226 O ASN A 31 -14.148 13.001 8.014 1.00 0.00 O
|
| 228 |
+
ATOM 227 CG ASN A 31 -13.787 15.999 6.520 1.00 0.00 C
|
| 229 |
+
ATOM 228 ND2 ASN A 31 -13.907 16.447 5.276 1.00 0.00 N
|
| 230 |
+
ATOM 229 OD1 ASN A 31 -14.740 15.943 7.301 1.00 0.00 O
|
| 231 |
+
ATOM 230 N ARG A 32 -12.107 12.430 7.339 1.00 0.00 N
|
| 232 |
+
ATOM 231 CA ARG A 32 -12.589 11.111 6.943 1.00 0.00 C
|
| 233 |
+
ATOM 232 C ARG A 32 -11.451 10.096 6.924 1.00 0.00 C
|
| 234 |
+
ATOM 233 CB ARG A 32 -13.258 11.173 5.568 1.00 0.00 C
|
| 235 |
+
ATOM 234 O ARG A 32 -10.299 10.452 6.670 1.00 0.00 O
|
| 236 |
+
ATOM 235 CG ARG A 32 -12.294 11.454 4.426 1.00 0.00 C
|
| 237 |
+
ATOM 236 CD ARG A 32 -13.011 11.507 3.083 1.00 0.00 C
|
| 238 |
+
ATOM 237 NE ARG A 32 -12.081 11.759 1.986 1.00 0.00 N
|
| 239 |
+
ATOM 238 NH1 ARG A 32 -13.708 11.812 0.348 1.00 0.00 N
|
| 240 |
+
ATOM 239 NH2 ARG A 32 -11.506 12.124 -0.207 1.00 0.00 N
|
| 241 |
+
ATOM 240 CZ ARG A 32 -12.434 11.898 0.711 1.00 0.00 C
|
| 242 |
+
ATOM 241 N ILE A 33 -11.734 8.840 7.130 1.00 0.00 N
|
| 243 |
+
ATOM 242 CA ILE A 33 -10.933 7.641 6.910 1.00 0.00 C
|
| 244 |
+
ATOM 243 C ILE A 33 -11.669 6.694 5.965 1.00 0.00 C
|
| 245 |
+
ATOM 244 CB ILE A 33 -10.611 6.926 8.241 1.00 0.00 C
|
| 246 |
+
ATOM 245 O ILE A 33 -12.900 6.636 5.969 1.00 0.00 O
|
| 247 |
+
ATOM 246 CG1 ILE A 33 -9.916 7.889 9.211 1.00 0.00 C
|
| 248 |
+
ATOM 247 CG2 ILE A 33 -9.749 5.684 7.991 1.00 0.00 C
|
| 249 |
+
ATOM 248 CD1 ILE A 33 -9.858 7.387 10.647 1.00 0.00 C
|
| 250 |
+
ATOM 249 N ALA A 34 -10.897 5.932 5.172 1.00 0.00 N
|
| 251 |
+
ATOM 250 CA ALA A 34 -11.552 4.939 4.325 1.00 0.00 C
|
| 252 |
+
ATOM 251 C ALA A 34 -10.738 3.649 4.262 1.00 0.00 C
|
| 253 |
+
ATOM 252 CB ALA A 34 -11.769 5.497 2.921 1.00 0.00 C
|
| 254 |
+
ATOM 253 O ALA A 34 -9.516 3.687 4.100 1.00 0.00 O
|
| 255 |
+
ATOM 254 N LEU A 35 -11.379 2.552 4.428 1.00 0.00 N
|
| 256 |
+
ATOM 255 CA LEU A 35 -10.922 1.203 4.118 1.00 0.00 C
|
| 257 |
+
ATOM 256 C LEU A 35 -11.717 0.612 2.958 1.00 0.00 C
|
| 258 |
+
ATOM 257 CB LEU A 35 -11.045 0.298 5.348 1.00 0.00 C
|
| 259 |
+
ATOM 258 O LEU A 35 -12.929 0.415 3.067 1.00 0.00 O
|
| 260 |
+
ATOM 259 CG LEU A 35 -10.283 0.745 6.596 1.00 0.00 C
|
| 261 |
+
ATOM 260 CD1 LEU A 35 -10.555 -0.211 7.753 1.00 0.00 C
|
| 262 |
+
ATOM 261 CD2 LEU A 35 -8.788 0.833 6.309 1.00 0.00 C
|
| 263 |
+
ATOM 262 N ASP A 36 -11.053 0.347 1.853 1.00 0.00 N
|
| 264 |
+
ATOM 263 CA ASP A 36 -11.663 -0.233 0.660 1.00 0.00 C
|
| 265 |
+
ATOM 264 C ASP A 36 -11.145 -1.647 0.409 1.00 0.00 C
|
| 266 |
+
ATOM 265 CB ASP A 36 -11.398 0.650 -0.561 1.00 0.00 C
|
| 267 |
+
ATOM 266 O ASP A 36 -9.988 -1.830 0.025 1.00 0.00 O
|
| 268 |
+
ATOM 267 CG ASP A 36 -12.207 1.935 -0.552 1.00 0.00 C
|
| 269 |
+
ATOM 268 OD1 ASP A 36 -13.324 1.949 0.010 1.00 0.00 O
|
| 270 |
+
ATOM 269 OD2 ASP A 36 -11.724 2.942 -1.112 1.00 0.00 O
|
| 271 |
+
ATOM 270 N PHE A 37 -11.977 -2.666 0.619 1.00 0.00 N
|
| 272 |
+
ATOM 271 CA PHE A 37 -11.717 -4.028 0.172 1.00 0.00 C
|
| 273 |
+
ATOM 272 C PHE A 37 -12.032 -4.181 -1.312 1.00 0.00 C
|
| 274 |
+
ATOM 273 CB PHE A 37 -12.538 -5.030 0.989 1.00 0.00 C
|
| 275 |
+
ATOM 274 O PHE A 37 -13.200 -4.180 -1.707 1.00 0.00 O
|
| 276 |
+
ATOM 275 CG PHE A 37 -12.065 -5.189 2.408 1.00 0.00 C
|
| 277 |
+
ATOM 276 CD1 PHE A 37 -11.363 -6.324 2.799 1.00 0.00 C
|
| 278 |
+
ATOM 277 CD2 PHE A 37 -12.321 -4.205 3.352 1.00 0.00 C
|
| 279 |
+
ATOM 278 CE1 PHE A 37 -10.923 -6.473 4.111 1.00 0.00 C
|
| 280 |
+
ATOM 279 CE2 PHE A 37 -11.884 -4.347 4.667 1.00 0.00 C
|
| 281 |
+
ATOM 280 CZ PHE A 37 -11.187 -5.483 5.044 1.00 0.00 C
|
| 282 |
+
ATOM 281 N GLN A 38 -10.985 -4.352 -2.111 1.00 0.00 N
|
| 283 |
+
ATOM 282 CA GLN A 38 -11.094 -4.123 -3.548 1.00 0.00 C
|
| 284 |
+
ATOM 283 C GLN A 38 -11.044 -5.438 -4.320 1.00 0.00 C
|
| 285 |
+
ATOM 284 CB GLN A 38 -9.983 -3.188 -4.029 1.00 0.00 C
|
| 286 |
+
ATOM 285 O GLN A 38 -10.215 -6.303 -4.029 1.00 0.00 O
|
| 287 |
+
ATOM 286 CG GLN A 38 -10.070 -1.781 -3.453 1.00 0.00 C
|
| 288 |
+
ATOM 287 CD GLN A 38 -8.940 -0.884 -3.921 1.00 0.00 C
|
| 289 |
+
ATOM 288 NE2 GLN A 38 -9.221 0.409 -4.043 1.00 0.00 N
|
| 290 |
+
ATOM 289 OE1 GLN A 38 -7.824 -1.349 -4.171 1.00 0.00 O
|
| 291 |
+
ATOM 290 N ARG A 39 -11.929 -5.597 -5.310 1.00 0.00 N
|
| 292 |
+
ATOM 291 CA ARG A 39 -11.998 -6.597 -6.371 1.00 0.00 C
|
| 293 |
+
ATOM 292 C ARG A 39 -11.870 -5.948 -7.745 1.00 0.00 C
|
| 294 |
+
ATOM 293 CB ARG A 39 -13.308 -7.385 -6.283 1.00 0.00 C
|
| 295 |
+
ATOM 294 O ARG A 39 -12.864 -5.500 -8.321 1.00 0.00 O
|
| 296 |
+
ATOM 295 CG ARG A 39 -13.516 -8.362 -7.429 1.00 0.00 C
|
| 297 |
+
ATOM 296 CD ARG A 39 -14.922 -8.945 -7.423 1.00 0.00 C
|
| 298 |
+
ATOM 297 NE ARG A 39 -15.195 -9.705 -8.640 1.00 0.00 N
|
| 299 |
+
ATOM 298 NH1 ARG A 39 -17.482 -9.782 -8.327 1.00 0.00 N
|
| 300 |
+
ATOM 299 NH2 ARG A 39 -16.539 -10.775 -10.165 1.00 0.00 N
|
| 301 |
+
ATOM 300 CZ ARG A 39 -16.405 -10.086 -9.041 1.00 0.00 C
|
| 302 |
+
ATOM 301 N GLY A 40 -10.642 -5.953 -8.280 1.00 0.00 N
|
| 303 |
+
ATOM 302 CA GLY A 40 -10.395 -5.131 -9.454 1.00 0.00 C
|
| 304 |
+
ATOM 303 C GLY A 40 -10.693 -3.660 -9.226 1.00 0.00 C
|
| 305 |
+
ATOM 304 O GLY A 40 -10.092 -3.028 -8.353 1.00 0.00 O
|
| 306 |
+
ATOM 305 N ASN A 41 -11.669 -3.148 -10.015 1.00 0.00 N
|
| 307 |
+
ATOM 306 CA ASN A 41 -12.070 -1.751 -9.891 1.00 0.00 C
|
| 308 |
+
ATOM 307 C ASN A 41 -13.247 -1.589 -8.932 1.00 0.00 C
|
| 309 |
+
ATOM 308 CB ASN A 41 -12.420 -1.168 -11.262 1.00 0.00 C
|
| 310 |
+
ATOM 309 O ASN A 41 -13.630 -0.467 -8.597 1.00 0.00 O
|
| 311 |
+
ATOM 310 CG ASN A 41 -11.209 -1.036 -12.166 1.00 0.00 C
|
| 312 |
+
ATOM 311 ND2 ASN A 41 -11.442 -1.046 -13.473 1.00 0.00 N
|
| 313 |
+
ATOM 312 OD1 ASN A 41 -10.075 -0.928 -11.693 1.00 0.00 O
|
| 314 |
+
ATOM 313 N ASP A 42 -13.784 -2.665 -8.531 1.00 0.00 N
|
| 315 |
+
ATOM 314 CA ASP A 42 -14.921 -2.677 -7.615 1.00 0.00 C
|
| 316 |
+
ATOM 315 C ASP A 42 -14.456 -2.617 -6.162 1.00 0.00 C
|
| 317 |
+
ATOM 316 CB ASP A 42 -15.780 -3.922 -7.842 1.00 0.00 C
|
| 318 |
+
ATOM 317 O ASP A 42 -13.297 -2.910 -5.863 1.00 0.00 O
|
| 319 |
+
ATOM 318 CG ASP A 42 -16.552 -3.879 -9.149 1.00 0.00 C
|
| 320 |
+
ATOM 319 OD1 ASP A 42 -16.718 -2.782 -9.725 1.00 0.00 O
|
| 321 |
+
ATOM 320 OD2 ASP A 42 -17.002 -4.953 -9.606 1.00 0.00 O
|
| 322 |
+
ATOM 321 N VAL A 43 -15.343 -2.169 -5.294 1.00 0.00 N
|
| 323 |
+
ATOM 322 CA VAL A 43 -15.163 -2.175 -3.846 1.00 0.00 C
|
| 324 |
+
ATOM 323 C VAL A 43 -16.189 -3.104 -3.201 1.00 0.00 C
|
| 325 |
+
ATOM 324 CB VAL A 43 -15.285 -0.753 -3.253 1.00 0.00 C
|
| 326 |
+
ATOM 325 O VAL A 43 -17.381 -2.792 -3.165 1.00 0.00 O
|
| 327 |
+
ATOM 326 CG1 VAL A 43 -15.085 -0.781 -1.739 1.00 0.00 C
|
| 328 |
+
ATOM 327 CG2 VAL A 43 -14.276 0.187 -3.911 1.00 0.00 C
|
| 329 |
+
ATOM 328 N ALA A 44 -15.727 -4.227 -2.637 1.00 0.00 N
|
| 330 |
+
ATOM 329 CA ALA A 44 -16.596 -5.232 -2.031 1.00 0.00 C
|
| 331 |
+
ATOM 330 C ALA A 44 -17.133 -4.754 -0.686 1.00 0.00 C
|
| 332 |
+
ATOM 331 CB ALA A 44 -15.845 -6.551 -1.862 1.00 0.00 C
|
| 333 |
+
ATOM 332 O ALA A 44 -18.277 -5.045 -0.329 1.00 0.00 O
|
| 334 |
+
ATOM 333 N PHE A 45 -16.356 -4.012 0.016 1.00 0.00 N
|
| 335 |
+
ATOM 334 CA PHE A 45 -16.706 -3.418 1.301 1.00 0.00 C
|
| 336 |
+
ATOM 335 C PHE A 45 -15.964 -2.103 1.509 1.00 0.00 C
|
| 337 |
+
ATOM 336 CB PHE A 45 -16.391 -4.386 2.446 1.00 0.00 C
|
| 338 |
+
ATOM 337 O PHE A 45 -14.733 -2.081 1.566 1.00 0.00 O
|
| 339 |
+
ATOM 338 CG PHE A 45 -16.592 -3.793 3.814 1.00 0.00 C
|
| 340 |
+
ATOM 339 CD1 PHE A 45 -15.733 -4.111 4.859 1.00 0.00 C
|
| 341 |
+
ATOM 340 CD2 PHE A 45 -17.642 -2.917 4.057 1.00 0.00 C
|
| 342 |
+
ATOM 341 CE1 PHE A 45 -15.916 -3.565 6.126 1.00 0.00 C
|
| 343 |
+
ATOM 342 CE2 PHE A 45 -17.832 -2.367 5.322 1.00 0.00 C
|
| 344 |
+
ATOM 343 CZ PHE A 45 -16.969 -2.693 6.355 1.00 0.00 C
|
| 345 |
+
ATOM 344 N HIS A 46 -16.713 -1.022 1.581 1.00 0.00 N
|
| 346 |
+
ATOM 345 CA HIS A 46 -16.280 0.327 1.928 1.00 0.00 C
|
| 347 |
+
ATOM 346 C HIS A 46 -16.627 0.662 3.374 1.00 0.00 C
|
| 348 |
+
ATOM 347 CB HIS A 46 -16.913 1.352 0.985 1.00 0.00 C
|
| 349 |
+
ATOM 348 O HIS A 46 -17.803 0.682 3.746 1.00 0.00 O
|
| 350 |
+
ATOM 349 CG HIS A 46 -16.492 2.761 1.259 1.00 0.00 C
|
| 351 |
+
ATOM 350 CD2 HIS A 46 -17.175 3.809 1.775 1.00 0.00 C
|
| 352 |
+
ATOM 351 ND1 HIS A 46 -15.221 3.222 0.991 1.00 0.00 N
|
| 353 |
+
ATOM 352 CE1 HIS A 46 -15.141 4.497 1.333 1.00 0.00 C
|
| 354 |
+
ATOM 353 NE2 HIS A 46 -16.314 4.877 1.811 1.00 0.00 N
|
| 355 |
+
ATOM 354 N PHE A 47 -15.659 0.849 4.199 1.00 0.00 N
|
| 356 |
+
ATOM 355 CA PHE A 47 -15.797 1.301 5.578 1.00 0.00 C
|
| 357 |
+
ATOM 356 C PHE A 47 -15.255 2.716 5.741 1.00 0.00 C
|
| 358 |
+
ATOM 357 CB PHE A 47 -15.072 0.349 6.534 1.00 0.00 C
|
| 359 |
+
ATOM 358 O PHE A 47 -14.053 2.946 5.597 1.00 0.00 O
|
| 360 |
+
ATOM 359 CG PHE A 47 -15.142 0.768 7.977 1.00 0.00 C
|
| 361 |
+
ATOM 360 CD1 PHE A 47 -14.060 1.392 8.588 1.00 0.00 C
|
| 362 |
+
ATOM 361 CD2 PHE A 47 -16.289 0.536 8.725 1.00 0.00 C
|
| 363 |
+
ATOM 362 CE1 PHE A 47 -14.122 1.781 9.924 1.00 0.00 C
|
| 364 |
+
ATOM 363 CE2 PHE A 47 -16.358 0.921 10.061 1.00 0.00 C
|
| 365 |
+
ATOM 364 CZ PHE A 47 -15.273 1.543 10.658 1.00 0.00 C
|
| 366 |
+
ATOM 365 N ASN A 48 -16.151 3.644 6.075 1.00 0.00 N
|
| 367 |
+
ATOM 366 CA ASN A 48 -15.815 5.054 5.910 1.00 0.00 C
|
| 368 |
+
ATOM 367 C ASN A 48 -16.314 5.890 7.085 1.00 0.00 C
|
| 369 |
+
ATOM 368 CB ASN A 48 -16.385 5.592 4.595 1.00 0.00 C
|
| 370 |
+
ATOM 369 O ASN A 48 -17.369 6.521 7.000 1.00 0.00 O
|
| 371 |
+
ATOM 370 CG ASN A 48 -15.962 7.021 4.317 1.00 0.00 C
|
| 372 |
+
ATOM 371 ND2 ASN A 48 -14.740 7.363 4.706 1.00 0.00 N
|
| 373 |
+
ATOM 372 OD1 ASN A 48 -16.728 7.809 3.759 1.00 0.00 O
|
| 374 |
+
ATOM 373 N PRO A 49 -15.571 5.947 8.221 1.00 0.00 N
|
| 375 |
+
ATOM 374 CA PRO A 49 -15.807 6.934 9.278 1.00 0.00 C
|
| 376 |
+
ATOM 375 C PRO A 49 -15.655 8.371 8.787 1.00 0.00 C
|
| 377 |
+
ATOM 376 CB PRO A 49 -14.737 6.597 10.320 1.00 0.00 C
|
| 378 |
+
ATOM 377 O PRO A 49 -14.638 8.717 8.180 1.00 0.00 O
|
| 379 |
+
ATOM 378 CG PRO A 49 -14.373 5.174 10.047 1.00 0.00 C
|
| 380 |
+
ATOM 379 CD PRO A 49 -14.459 4.934 8.566 1.00 0.00 C
|
| 381 |
+
ATOM 380 N ARG A 50 -16.640 9.208 8.988 1.00 0.00 N
|
| 382 |
+
ATOM 381 CA ARG A 50 -16.685 10.632 8.672 1.00 0.00 C
|
| 383 |
+
ATOM 382 C ARG A 50 -16.799 11.470 9.940 1.00 0.00 C
|
| 384 |
+
ATOM 383 CB ARG A 50 -17.854 10.938 7.734 1.00 0.00 C
|
| 385 |
+
ATOM 384 O ARG A 50 -17.773 11.347 10.686 1.00 0.00 O
|
| 386 |
+
ATOM 385 CG ARG A 50 -17.828 10.145 6.437 1.00 0.00 C
|
| 387 |
+
ATOM 386 CD ARG A 50 -19.056 10.422 5.581 1.00 0.00 C
|
| 388 |
+
ATOM 387 NE ARG A 50 -19.034 9.651 4.341 1.00 0.00 N
|
| 389 |
+
ATOM 388 NH1 ARG A 50 -21.130 10.326 3.642 1.00 0.00 N
|
| 390 |
+
ATOM 389 NH2 ARG A 50 -19.895 8.887 2.354 1.00 0.00 N
|
| 391 |
+
ATOM 390 CZ ARG A 50 -20.019 9.624 3.449 1.00 0.00 C
|
| 392 |
+
ATOM 391 N PHE A 51 -15.905 12.289 10.136 1.00 0.00 N
|
| 393 |
+
ATOM 392 CA PHE A 51 -15.796 13.046 11.377 1.00 0.00 C
|
| 394 |
+
ATOM 393 C PHE A 51 -16.686 14.282 11.337 1.00 0.00 C
|
| 395 |
+
ATOM 394 CB PHE A 51 -14.342 13.454 11.633 1.00 0.00 C
|
| 396 |
+
ATOM 395 O PHE A 51 -17.025 14.844 12.381 1.00 0.00 O
|
| 397 |
+
ATOM 396 CG PHE A 51 -13.447 12.306 12.016 1.00 0.00 C
|
| 398 |
+
ATOM 397 CD1 PHE A 51 -13.108 12.085 13.345 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD2 PHE A 51 -12.946 11.447 11.047 1.00 0.00 C
|
| 400 |
+
ATOM 399 CE1 PHE A 51 -12.280 11.023 13.703 1.00 0.00 C
|
| 401 |
+
ATOM 400 CE2 PHE A 51 -12.118 10.384 11.396 1.00 0.00 C
|
| 402 |
+
ATOM 401 CZ PHE A 51 -11.786 10.174 12.726 1.00 0.00 C
|
| 403 |
+
ATOM 402 N ASN A 52 -16.954 14.678 10.120 1.00 0.00 N
|
| 404 |
+
ATOM 403 CA ASN A 52 -17.870 15.795 9.907 1.00 0.00 C
|
| 405 |
+
ATOM 404 C ASN A 52 -18.660 15.632 8.612 1.00 0.00 C
|
| 406 |
+
ATOM 405 CB ASN A 52 -17.106 17.121 9.899 1.00 0.00 C
|
| 407 |
+
ATOM 406 O ASN A 52 -18.162 15.951 7.531 1.00 0.00 O
|
| 408 |
+
ATOM 407 CG ASN A 52 -18.027 18.325 9.872 1.00 0.00 C
|
| 409 |
+
ATOM 408 ND2 ASN A 52 -17.453 19.506 9.675 1.00 0.00 N
|
| 410 |
+
ATOM 409 OD1 ASN A 52 -19.244 18.195 10.027 1.00 0.00 O
|
| 411 |
+
ATOM 410 N GLU A 53 -19.833 15.053 8.663 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA GLU A 53 -20.854 15.050 7.619 1.00 0.00 C
|
| 413 |
+
ATOM 412 C GLU A 53 -22.090 15.832 8.054 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB GLU A 53 -21.241 13.615 7.251 1.00 0.00 C
|
| 415 |
+
ATOM 414 O GLU A 53 -22.914 15.326 8.818 1.00 0.00 O
|
| 416 |
+
ATOM 415 CG GLU A 53 -22.199 13.521 6.072 1.00 0.00 C
|
| 417 |
+
ATOM 416 CD GLU A 53 -22.555 12.090 5.702 1.00 0.00 C
|
| 418 |
+
ATOM 417 OE1 GLU A 53 -23.506 11.529 6.293 1.00 0.00 O
|
| 419 |
+
ATOM 418 OE2 GLU A 53 -21.878 11.525 4.815 1.00 0.00 O
|
| 420 |
+
ATOM 419 N ASN A 54 -22.200 17.037 7.585 1.00 0.00 N
|
| 421 |
+
ATOM 420 CA ASN A 54 -23.262 17.945 8.006 1.00 0.00 C
|
| 422 |
+
ATOM 421 C ASN A 54 -23.293 18.106 9.523 1.00 0.00 C
|
| 423 |
+
ATOM 422 CB ASN A 54 -24.619 17.456 7.496 1.00 0.00 C
|
| 424 |
+
ATOM 423 O ASN A 54 -24.339 17.926 10.149 1.00 0.00 O
|
| 425 |
+
ATOM 424 CG ASN A 54 -24.658 17.311 5.987 1.00 0.00 C
|
| 426 |
+
ATOM 425 ND2 ASN A 54 -25.426 16.341 5.505 1.00 0.00 N
|
| 427 |
+
ATOM 426 OD1 ASN A 54 -24.004 18.063 5.262 1.00 0.00 O
|
| 428 |
+
ATOM 427 N ASN A 55 -22.158 18.290 10.144 1.00 0.00 N
|
| 429 |
+
ATOM 428 CA ASN A 55 -21.915 18.509 11.567 1.00 0.00 C
|
| 430 |
+
ATOM 429 C ASN A 55 -22.202 17.252 12.383 1.00 0.00 C
|
| 431 |
+
ATOM 430 CB ASN A 55 -22.757 19.680 12.080 1.00 0.00 C
|
| 432 |
+
ATOM 431 O ASN A 55 -22.505 17.337 13.575 1.00 0.00 O
|
| 433 |
+
ATOM 432 CG ASN A 55 -22.359 21.002 11.456 1.00 0.00 C
|
| 434 |
+
ATOM 433 ND2 ASN A 55 -23.310 21.923 11.361 1.00 0.00 N
|
| 435 |
+
ATOM 434 OD1 ASN A 55 -21.205 21.195 11.062 1.00 0.00 O
|
| 436 |
+
ATOM 435 N ARG A 56 -22.193 16.091 11.796 1.00 0.00 N
|
| 437 |
+
ATOM 436 CA ARG A 56 -22.402 14.813 12.467 1.00 0.00 C
|
| 438 |
+
ATOM 437 C ARG A 56 -21.244 13.857 12.199 1.00 0.00 C
|
| 439 |
+
ATOM 438 CB ARG A 56 -23.720 14.177 12.016 1.00 0.00 C
|
| 440 |
+
ATOM 439 O ARG A 56 -20.669 13.861 11.108 1.00 0.00 O
|
| 441 |
+
ATOM 440 CG ARG A 56 -24.953 14.975 12.407 1.00 0.00 C
|
| 442 |
+
ATOM 441 CD ARG A 56 -26.233 14.314 11.913 1.00 0.00 C
|
| 443 |
+
ATOM 442 NE ARG A 56 -27.403 14.795 12.642 1.00 0.00 N
|
| 444 |
+
ATOM 443 NH1 ARG A 56 -28.927 13.567 11.415 1.00 0.00 N
|
| 445 |
+
ATOM 444 NH2 ARG A 56 -29.647 14.929 13.112 1.00 0.00 N
|
| 446 |
+
ATOM 445 CZ ARG A 56 -28.657 14.429 12.388 1.00 0.00 C
|
| 447 |
+
ATOM 446 N ARG A 57 -20.937 13.089 13.179 1.00 0.00 N
|
| 448 |
+
ATOM 447 CA ARG A 57 -20.039 11.949 13.028 1.00 0.00 C
|
| 449 |
+
ATOM 448 C ARG A 57 -20.814 10.687 12.663 1.00 0.00 C
|
| 450 |
+
ATOM 449 CB ARG A 57 -19.240 11.720 14.312 1.00 0.00 C
|
| 451 |
+
ATOM 450 O ARG A 57 -21.802 10.348 13.317 1.00 0.00 O
|
| 452 |
+
ATOM 451 CG ARG A 57 -18.350 12.890 14.701 1.00 0.00 C
|
| 453 |
+
ATOM 452 CD ARG A 57 -17.643 12.645 16.026 1.00 0.00 C
|
| 454 |
+
ATOM 453 NE ARG A 57 -16.927 13.834 16.483 1.00 0.00 N
|
| 455 |
+
ATOM 454 NH1 ARG A 57 -16.107 12.853 18.408 1.00 0.00 N
|
| 456 |
+
ATOM 455 NH2 ARG A 57 -15.603 15.036 17.923 1.00 0.00 N
|
| 457 |
+
ATOM 456 CZ ARG A 57 -16.214 13.904 17.604 1.00 0.00 C
|
| 458 |
+
ATOM 457 N VAL A 58 -20.399 10.047 11.621 1.00 0.00 N
|
| 459 |
+
ATOM 458 CA VAL A 58 -21.132 8.882 11.136 1.00 0.00 C
|
| 460 |
+
ATOM 459 C VAL A 58 -20.166 7.905 10.468 1.00 0.00 C
|
| 461 |
+
ATOM 460 CB VAL A 58 -22.249 9.285 10.149 1.00 0.00 C
|
| 462 |
+
ATOM 461 O VAL A 58 -19.130 8.311 9.938 1.00 0.00 O
|
| 463 |
+
ATOM 462 CG1 VAL A 58 -21.680 10.102 8.992 1.00 0.00 C
|
| 464 |
+
ATOM 463 CG2 VAL A 58 -22.972 8.044 9.626 1.00 0.00 C
|
| 465 |
+
ATOM 464 N ILE A 59 -20.441 6.649 10.556 1.00 0.00 N
|
| 466 |
+
ATOM 465 CA ILE A 59 -19.750 5.644 9.756 1.00 0.00 C
|
| 467 |
+
ATOM 466 C ILE A 59 -20.647 5.194 8.605 1.00 0.00 C
|
| 468 |
+
ATOM 467 CB ILE A 59 -19.328 4.430 10.614 1.00 0.00 C
|
| 469 |
+
ATOM 468 O ILE A 59 -21.795 4.801 8.823 1.00 0.00 O
|
| 470 |
+
ATOM 469 CG1 ILE A 59 -18.416 4.878 11.761 1.00 0.00 C
|
| 471 |
+
ATOM 470 CG2 ILE A 59 -18.640 3.370 9.749 1.00 0.00 C
|
| 472 |
+
ATOM 471 CD1 ILE A 59 -17.991 3.750 12.691 1.00 0.00 C
|
| 473 |
+
ATOM 472 N VAL A 60 -20.152 5.312 7.422 1.00 0.00 N
|
| 474 |
+
ATOM 473 CA VAL A 60 -20.863 4.887 6.221 1.00 0.00 C
|
| 475 |
+
ATOM 474 C VAL A 60 -20.213 3.627 5.653 1.00 0.00 C
|
| 476 |
+
ATOM 475 CB VAL A 60 -20.887 6.002 5.152 1.00 0.00 C
|
| 477 |
+
ATOM 476 O VAL A 60 -19.009 3.607 5.391 1.00 0.00 O
|
| 478 |
+
ATOM 477 CG1 VAL A 60 -21.559 5.508 3.872 1.00 0.00 C
|
| 479 |
+
ATOM 478 CG2 VAL A 60 -21.601 7.241 5.690 1.00 0.00 C
|
| 480 |
+
ATOM 479 N CYS A 61 -21.017 2.541 5.449 1.00 0.00 N
|
| 481 |
+
ATOM 480 CA CYS A 61 -20.605 1.321 4.764 1.00 0.00 C
|
| 482 |
+
ATOM 481 C CYS A 61 -21.341 1.166 3.438 1.00 0.00 C
|
| 483 |
+
ATOM 482 CB CYS A 61 -20.862 0.098 5.645 1.00 0.00 C
|
| 484 |
+
ATOM 483 O CYS A 61 -22.520 1.510 3.333 1.00 0.00 O
|
| 485 |
+
ATOM 484 SG CYS A 61 -19.982 0.140 7.221 1.00 0.00 S
|
| 486 |
+
ATOM 485 N ASN A 62 -20.653 0.703 2.440 1.00 0.00 N
|
| 487 |
+
ATOM 486 CA ASN A 62 -21.279 0.505 1.137 1.00 0.00 C
|
| 488 |
+
ATOM 487 C ASN A 62 -20.483 -0.471 0.274 1.00 0.00 C
|
| 489 |
+
ATOM 488 CB ASN A 62 -21.445 1.842 0.411 1.00 0.00 C
|
| 490 |
+
ATOM 489 O ASN A 62 -19.420 -0.941 0.682 1.00 0.00 O
|
| 491 |
+
ATOM 490 CG ASN A 62 -22.617 1.844 -0.549 1.00 0.00 C
|
| 492 |
+
ATOM 491 ND2 ASN A 62 -23.026 3.030 -0.984 1.00 0.00 N
|
| 493 |
+
ATOM 492 OD1 ASN A 62 -23.152 0.788 -0.897 1.00 0.00 O
|
| 494 |
+
ATOM 493 N THR A 63 -21.032 -0.855 -0.804 1.00 0.00 N
|
| 495 |
+
ATOM 494 CA THR A 63 -20.406 -1.635 -1.866 1.00 0.00 C
|
| 496 |
+
ATOM 495 C THR A 63 -20.499 -0.902 -3.202 1.00 0.00 C
|
| 497 |
+
ATOM 496 CB THR A 63 -21.053 -3.026 -1.994 1.00 0.00 C
|
| 498 |
+
ATOM 497 O THR A 63 -21.542 -0.333 -3.532 1.00 0.00 O
|
| 499 |
+
ATOM 498 CG2 THR A 63 -20.458 -3.804 -3.164 1.00 0.00 C
|
| 500 |
+
ATOM 499 OG1 THR A 63 -20.835 -3.762 -0.785 1.00 0.00 O
|
| 501 |
+
ATOM 500 N LYS A 64 -19.386 -0.852 -3.944 1.00 0.00 N
|
| 502 |
+
ATOM 501 CA LYS A 64 -19.360 -0.322 -5.304 1.00 0.00 C
|
| 503 |
+
ATOM 502 C LYS A 64 -19.212 -1.443 -6.329 1.00 0.00 C
|
| 504 |
+
ATOM 503 CB LYS A 64 -18.223 0.689 -5.464 1.00 0.00 C
|
| 505 |
+
ATOM 504 O LYS A 64 -18.213 -2.164 -6.327 1.00 0.00 O
|
| 506 |
+
ATOM 505 CG LYS A 64 -18.233 1.426 -6.796 1.00 0.00 C
|
| 507 |
+
ATOM 506 CD LYS A 64 -16.997 2.301 -6.959 1.00 0.00 C
|
| 508 |
+
ATOM 507 CE LYS A 64 -17.018 3.057 -8.280 1.00 0.00 C
|
| 509 |
+
ATOM 508 NZ LYS A 64 -15.746 3.808 -8.509 1.00 0.00 N
|
| 510 |
+
ATOM 509 N LEU A 65 -20.196 -1.584 -7.209 1.00 0.00 N
|
| 511 |
+
ATOM 510 CA LEU A 65 -20.183 -2.546 -8.305 1.00 0.00 C
|
| 512 |
+
ATOM 511 C LEU A 65 -20.436 -1.852 -9.639 1.00 0.00 C
|
| 513 |
+
ATOM 512 CB LEU A 65 -21.235 -3.634 -8.076 1.00 0.00 C
|
| 514 |
+
ATOM 513 O LEU A 65 -21.324 -1.002 -9.744 1.00 0.00 O
|
| 515 |
+
ATOM 514 CG LEU A 65 -21.035 -4.522 -6.847 1.00 0.00 C
|
| 516 |
+
ATOM 515 CD1 LEU A 65 -22.228 -5.454 -6.666 1.00 0.00 C
|
| 517 |
+
ATOM 516 CD2 LEU A 65 -19.741 -5.321 -6.969 1.00 0.00 C
|
| 518 |
+
ATOM 517 N ASP A 66 -19.617 -2.162 -10.625 1.00 0.00 N
|
| 519 |
+
ATOM 518 CA ASP A 66 -19.731 -1.622 -11.976 1.00 0.00 C
|
| 520 |
+
ATOM 519 C ASP A 66 -19.784 -0.096 -11.955 1.00 0.00 C
|
| 521 |
+
ATOM 520 CB ASP A 66 -20.972 -2.182 -12.675 1.00 0.00 C
|
| 522 |
+
ATOM 521 O ASP A 66 -20.673 0.508 -12.558 1.00 0.00 O
|
| 523 |
+
ATOM 522 CG ASP A 66 -20.886 -3.677 -12.929 1.00 0.00 C
|
| 524 |
+
ATOM 523 OD1 ASP A 66 -19.785 -4.180 -13.238 1.00 0.00 O
|
| 525 |
+
ATOM 524 OD2 ASP A 66 -21.930 -4.356 -12.822 1.00 0.00 O
|
| 526 |
+
ATOM 525 N ASN A 67 -18.975 0.417 -11.119 1.00 0.00 N
|
| 527 |
+
ATOM 526 CA ASN A 67 -18.755 1.846 -10.921 1.00 0.00 C
|
| 528 |
+
ATOM 527 C ASN A 67 -19.947 2.507 -10.235 1.00 0.00 C
|
| 529 |
+
ATOM 528 CB ASN A 67 -18.464 2.533 -12.257 1.00 0.00 C
|
| 530 |
+
ATOM 529 O ASN A 67 -19.966 3.725 -10.052 1.00 0.00 O
|
| 531 |
+
ATOM 530 CG ASN A 67 -17.041 2.310 -12.730 1.00 0.00 C
|
| 532 |
+
ATOM 531 ND2 ASN A 67 -16.859 2.228 -14.043 1.00 0.00 N
|
| 533 |
+
ATOM 532 OD1 ASN A 67 -16.113 2.210 -11.923 1.00 0.00 O
|
| 534 |
+
ATOM 533 N ASN A 68 -20.901 1.723 -9.736 1.00 0.00 N
|
| 535 |
+
ATOM 534 CA ASN A 68 -22.064 2.244 -9.026 1.00 0.00 C
|
| 536 |
+
ATOM 535 C ASN A 68 -22.024 1.884 -7.544 1.00 0.00 C
|
| 537 |
+
ATOM 536 CB ASN A 68 -23.357 1.730 -9.663 1.00 0.00 C
|
| 538 |
+
ATOM 537 O ASN A 68 -21.853 0.716 -7.189 1.00 0.00 O
|
| 539 |
+
ATOM 538 CG ASN A 68 -23.574 2.271 -11.063 1.00 0.00 C
|
| 540 |
+
ATOM 539 ND2 ASN A 68 -23.512 1.390 -12.055 1.00 0.00 N
|
| 541 |
+
ATOM 540 OD1 ASN A 68 -23.793 3.469 -11.251 1.00 0.00 O
|
| 542 |
+
ATOM 541 N TRP A 69 -22.197 2.949 -6.738 1.00 0.00 N
|
| 543 |
+
ATOM 542 CA TRP A 69 -22.381 2.715 -5.310 1.00 0.00 C
|
| 544 |
+
ATOM 543 C TRP A 69 -23.786 2.198 -5.019 1.00 0.00 C
|
| 545 |
+
ATOM 544 CB TRP A 69 -22.121 3.999 -4.516 1.00 0.00 C
|
| 546 |
+
ATOM 545 O TRP A 69 -24.770 2.734 -5.534 1.00 0.00 O
|
| 547 |
+
ATOM 546 CG TRP A 69 -20.678 4.404 -4.469 1.00 0.00 C
|
| 548 |
+
ATOM 547 CD1 TRP A 69 -20.070 5.374 -5.216 1.00 0.00 C
|
| 549 |
+
ATOM 548 CD2 TRP A 69 -19.663 3.845 -3.631 1.00 0.00 C
|
| 550 |
+
ATOM 549 CE2 TRP A 69 -18.459 4.526 -3.922 1.00 0.00 C
|
| 551 |
+
ATOM 550 CE3 TRP A 69 -19.652 2.835 -2.660 1.00 0.00 C
|
| 552 |
+
ATOM 551 NE1 TRP A 69 -18.735 5.453 -4.892 1.00 0.00 N
|
| 553 |
+
ATOM 552 CH2 TRP A 69 -17.275 3.235 -2.332 1.00 0.00 C
|
| 554 |
+
ATOM 553 CZ2 TRP A 69 -17.257 4.227 -3.277 1.00 0.00 C
|
| 555 |
+
ATOM 554 CZ3 TRP A 69 -18.454 2.540 -2.019 1.00 0.00 C
|
| 556 |
+
ATOM 555 N GLY A 70 -23.788 1.120 -4.193 1.00 0.00 N
|
| 557 |
+
ATOM 556 CA GLY A 70 -25.069 0.632 -3.706 1.00 0.00 C
|
| 558 |
+
ATOM 557 C GLY A 70 -25.670 1.513 -2.627 1.00 0.00 C
|
| 559 |
+
ATOM 558 O GLY A 70 -25.278 2.672 -2.473 1.00 0.00 O
|
| 560 |
+
ATOM 559 N ARG A 71 -26.733 0.965 -1.918 1.00 0.00 N
|
| 561 |
+
ATOM 560 CA ARG A 71 -27.350 1.648 -0.786 1.00 0.00 C
|
| 562 |
+
ATOM 561 C ARG A 71 -26.381 1.746 0.389 1.00 0.00 C
|
| 563 |
+
ATOM 562 CB ARG A 71 -28.627 0.926 -0.352 1.00 0.00 C
|
| 564 |
+
ATOM 563 O ARG A 71 -25.780 0.747 0.789 1.00 0.00 O
|
| 565 |
+
ATOM 564 CG ARG A 71 -29.366 1.611 0.786 1.00 0.00 C
|
| 566 |
+
ATOM 565 CD ARG A 71 -30.659 0.886 1.136 1.00 0.00 C
|
| 567 |
+
ATOM 566 NE ARG A 71 -31.309 1.477 2.302 1.00 0.00 N
|
| 568 |
+
ATOM 567 NH1 ARG A 71 -32.987 -0.106 2.426 1.00 0.00 N
|
| 569 |
+
ATOM 568 NH2 ARG A 71 -32.909 1.609 3.946 1.00 0.00 N
|
| 570 |
+
ATOM 569 CZ ARG A 71 -32.400 0.992 2.889 1.00 0.00 C
|
| 571 |
+
ATOM 570 N GLU A 72 -26.291 2.870 0.992 1.00 0.00 N
|
| 572 |
+
ATOM 571 CA GLU A 72 -25.453 3.082 2.169 1.00 0.00 C
|
| 573 |
+
ATOM 572 C GLU A 72 -26.075 2.451 3.411 1.00 0.00 C
|
| 574 |
+
ATOM 573 CB GLU A 72 -25.221 4.578 2.400 1.00 0.00 C
|
| 575 |
+
ATOM 574 O GLU A 72 -27.281 2.572 3.638 1.00 0.00 O
|
| 576 |
+
ATOM 575 CG GLU A 72 -24.366 5.240 1.328 1.00 0.00 C
|
| 577 |
+
ATOM 576 CD GLU A 72 -24.007 6.681 1.654 1.00 0.00 C
|
| 578 |
+
ATOM 577 OE1 GLU A 72 -23.114 7.250 0.984 1.00 0.00 O
|
| 579 |
+
ATOM 578 OE2 GLU A 72 -24.622 7.246 2.585 1.00 0.00 O
|
| 580 |
+
ATOM 579 N GLU A 73 -25.318 1.815 4.205 1.00 0.00 N
|
| 581 |
+
ATOM 580 CA GLU A 73 -25.602 1.492 5.600 1.00 0.00 C
|
| 582 |
+
ATOM 581 C GLU A 73 -24.883 2.451 6.545 1.00 0.00 C
|
| 583 |
+
ATOM 582 CB GLU A 73 -25.202 0.047 5.910 1.00 0.00 C
|
| 584 |
+
ATOM 583 O GLU A 73 -23.699 2.741 6.360 1.00 0.00 O
|
| 585 |
+
ATOM 584 CG GLU A 73 -26.022 -0.993 5.161 1.00 0.00 C
|
| 586 |
+
ATOM 585 CD GLU A 73 -25.581 -2.420 5.441 1.00 0.00 C
|
| 587 |
+
ATOM 586 OE1 GLU A 73 -25.621 -3.261 4.513 1.00 0.00 O
|
| 588 |
+
ATOM 587 OE2 GLU A 73 -25.190 -2.701 6.596 1.00 0.00 O
|
| 589 |
+
ATOM 588 N ARG A 74 -25.496 3.032 7.509 1.00 0.00 N
|
| 590 |
+
ATOM 589 CA ARG A 74 -24.978 4.105 8.351 1.00 0.00 C
|
| 591 |
+
ATOM 590 C ARG A 74 -25.066 3.733 9.827 1.00 0.00 C
|
| 592 |
+
ATOM 591 CB ARG A 74 -25.740 5.406 8.092 1.00 0.00 C
|
| 593 |
+
ATOM 592 O ARG A 74 -26.115 3.290 10.300 1.00 0.00 O
|
| 594 |
+
ATOM 593 CG ARG A 74 -25.565 5.954 6.685 1.00 0.00 C
|
| 595 |
+
ATOM 594 CD ARG A 74 -26.320 7.262 6.489 1.00 0.00 C
|
| 596 |
+
ATOM 595 NE ARG A 74 -25.898 7.951 5.274 1.00 0.00 N
|
| 597 |
+
ATOM 596 NH1 ARG A 74 -25.566 9.993 6.302 1.00 0.00 N
|
| 598 |
+
ATOM 597 NH2 ARG A 74 -25.181 9.760 4.054 1.00 0.00 N
|
| 599 |
+
ATOM 598 CZ ARG A 74 -25.550 9.233 5.212 1.00 0.00 C
|
| 600 |
+
ATOM 599 N GLN A 75 -24.013 3.903 10.446 1.00 0.00 N
|
| 601 |
+
ATOM 600 CA GLN A 75 -23.900 3.667 11.881 1.00 0.00 C
|
| 602 |
+
ATOM 601 C GLN A 75 -23.639 4.969 12.632 1.00 0.00 C
|
| 603 |
+
ATOM 602 CB GLN A 75 -22.788 2.659 12.174 1.00 0.00 C
|
| 604 |
+
ATOM 603 O GLN A 75 -22.755 5.742 12.257 1.00 0.00 O
|
| 605 |
+
ATOM 604 CG GLN A 75 -23.180 1.585 13.180 1.00 0.00 C
|
| 606 |
+
ATOM 605 CD GLN A 75 -24.635 1.173 13.060 1.00 0.00 C
|
| 607 |
+
ATOM 606 NE2 GLN A 75 -25.046 0.205 13.873 1.00 0.00 N
|
| 608 |
+
ATOM 607 OE1 GLN A 75 -25.384 1.720 12.244 1.00 0.00 O
|
| 609 |
+
ATOM 608 N SER A 76 -24.350 5.176 13.808 1.00 0.00 N
|
| 610 |
+
ATOM 609 CA SER A 76 -24.222 6.403 14.587 1.00 0.00 C
|
| 611 |
+
ATOM 610 C SER A 76 -23.177 6.254 15.687 1.00 0.00 C
|
| 612 |
+
ATOM 611 CB SER A 76 -25.568 6.790 15.200 1.00 0.00 C
|
| 613 |
+
ATOM 612 O SER A 76 -22.632 7.249 16.171 1.00 0.00 O
|
| 614 |
+
ATOM 613 OG SER A 76 -26.105 5.717 15.953 1.00 0.00 O
|
| 615 |
+
ATOM 614 N VAL A 77 -22.990 5.014 16.114 1.00 0.00 N
|
| 616 |
+
ATOM 615 CA VAL A 77 -21.892 4.774 17.045 1.00 0.00 C
|
| 617 |
+
ATOM 616 C VAL A 77 -20.560 5.084 16.363 1.00 0.00 C
|
| 618 |
+
ATOM 617 CB VAL A 77 -21.898 3.319 17.566 1.00 0.00 C
|
| 619 |
+
ATOM 618 O VAL A 77 -20.231 4.491 15.333 1.00 0.00 O
|
| 620 |
+
ATOM 619 CG1 VAL A 77 -20.753 3.095 18.554 1.00 0.00 C
|
| 621 |
+
ATOM 620 CG2 VAL A 77 -23.240 2.993 18.217 1.00 0.00 C
|
| 622 |
+
ATOM 621 N PHE A 78 -19.756 5.996 16.927 1.00 0.00 N
|
| 623 |
+
ATOM 622 CA PHE A 78 -18.549 6.531 16.309 1.00 0.00 C
|
| 624 |
+
ATOM 623 C PHE A 78 -17.362 6.428 17.258 1.00 0.00 C
|
| 625 |
+
ATOM 624 CB PHE A 78 -18.761 7.990 15.890 1.00 0.00 C
|
| 626 |
+
ATOM 625 O PHE A 78 -17.119 7.333 18.058 1.00 0.00 O
|
| 627 |
+
ATOM 626 CG PHE A 78 -17.728 8.498 14.921 1.00 0.00 C
|
| 628 |
+
ATOM 627 CD1 PHE A 78 -16.599 9.169 15.374 1.00 0.00 C
|
| 629 |
+
ATOM 628 CD2 PHE A 78 -17.886 8.304 13.554 1.00 0.00 C
|
| 630 |
+
ATOM 629 CE1 PHE A 78 -15.642 9.641 14.479 1.00 0.00 C
|
| 631 |
+
ATOM 630 CE2 PHE A 78 -16.934 8.772 12.653 1.00 0.00 C
|
| 632 |
+
ATOM 631 CZ PHE A 78 -15.812 9.442 13.118 1.00 0.00 C
|
| 633 |
+
ATOM 632 N PRO A 79 -16.553 5.441 17.202 1.00 0.00 N
|
| 634 |
+
ATOM 633 CA PRO A 79 -15.567 5.119 18.236 1.00 0.00 C
|
| 635 |
+
ATOM 634 C PRO A 79 -14.232 5.828 18.020 1.00 0.00 C
|
| 636 |
+
ATOM 635 CB PRO A 79 -15.407 3.601 18.110 1.00 0.00 C
|
| 637 |
+
ATOM 636 O PRO A 79 -13.300 5.653 18.810 1.00 0.00 O
|
| 638 |
+
ATOM 637 CG PRO A 79 -15.630 3.313 16.661 1.00 0.00 C
|
| 639 |
+
ATOM 638 CD PRO A 79 -16.705 4.231 16.152 1.00 0.00 C
|
| 640 |
+
ATOM 639 N PHE A 80 -14.047 6.726 16.979 1.00 0.00 N
|
| 641 |
+
ATOM 640 CA PHE A 80 -12.791 7.386 16.643 1.00 0.00 C
|
| 642 |
+
ATOM 641 C PHE A 80 -12.719 8.770 17.279 1.00 0.00 C
|
| 643 |
+
ATOM 642 CB PHE A 80 -12.630 7.498 15.124 1.00 0.00 C
|
| 644 |
+
ATOM 643 O PHE A 80 -13.720 9.487 17.329 1.00 0.00 O
|
| 645 |
+
ATOM 644 CG PHE A 80 -12.657 6.172 14.412 1.00 0.00 C
|
| 646 |
+
ATOM 645 CD1 PHE A 80 -11.514 5.385 14.334 1.00 0.00 C
|
| 647 |
+
ATOM 646 CD2 PHE A 80 -13.826 5.713 13.819 1.00 0.00 C
|
| 648 |
+
ATOM 647 CE1 PHE A 80 -11.537 4.158 13.676 1.00 0.00 C
|
| 649 |
+
ATOM 648 CE2 PHE A 80 -13.856 4.487 13.159 1.00 0.00 C
|
| 650 |
+
ATOM 649 CZ PHE A 80 -12.710 3.712 13.088 1.00 0.00 C
|
| 651 |
+
ATOM 650 N GLU A 81 -11.596 9.109 17.742 1.00 0.00 N
|
| 652 |
+
ATOM 651 CA GLU A 81 -11.337 10.428 18.310 1.00 0.00 C
|
| 653 |
+
ATOM 652 C GLU A 81 -10.101 11.067 17.682 1.00 0.00 C
|
| 654 |
+
ATOM 653 CB GLU A 81 -11.167 10.336 19.829 1.00 0.00 C
|
| 655 |
+
ATOM 654 O GLU A 81 -9.051 10.429 17.580 1.00 0.00 O
|
| 656 |
+
ATOM 655 CG GLU A 81 -12.463 10.058 20.576 1.00 0.00 C
|
| 657 |
+
ATOM 656 CD GLU A 81 -12.278 9.960 22.083 1.00 0.00 C
|
| 658 |
+
ATOM 657 OE1 GLU A 81 -12.610 8.903 22.667 1.00 0.00 O
|
| 659 |
+
ATOM 658 OE2 GLU A 81 -11.799 10.948 22.682 1.00 0.00 O
|
| 660 |
+
ATOM 659 N SER A 82 -10.198 12.296 17.286 1.00 0.00 N
|
| 661 |
+
ATOM 660 CA SER A 82 -9.090 13.028 16.682 1.00 0.00 C
|
| 662 |
+
ATOM 661 C SER A 82 -7.893 13.096 17.624 1.00 0.00 C
|
| 663 |
+
ATOM 662 CB SER A 82 -9.527 14.441 16.297 1.00 0.00 C
|
| 664 |
+
ATOM 663 O SER A 82 -8.052 13.341 18.822 1.00 0.00 O
|
| 665 |
+
ATOM 664 OG SER A 82 -10.515 14.403 15.282 1.00 0.00 O
|
| 666 |
+
ATOM 665 N GLY A 83 -6.810 12.827 17.020 1.00 0.00 N
|
| 667 |
+
ATOM 666 CA GLY A 83 -5.561 12.878 17.764 1.00 0.00 C
|
| 668 |
+
ATOM 667 C GLY A 83 -5.303 11.627 18.582 1.00 0.00 C
|
| 669 |
+
ATOM 668 O GLY A 83 -4.289 11.531 19.277 1.00 0.00 O
|
| 670 |
+
ATOM 669 N LYS A 84 -6.150 10.626 18.571 1.00 0.00 N
|
| 671 |
+
ATOM 670 CA LYS A 84 -6.016 9.432 19.401 1.00 0.00 C
|
| 672 |
+
ATOM 671 C LYS A 84 -5.671 8.210 18.554 1.00 0.00 C
|
| 673 |
+
ATOM 672 CB LYS A 84 -7.303 9.178 20.188 1.00 0.00 C
|
| 674 |
+
ATOM 673 O LYS A 84 -6.081 8.116 17.395 1.00 0.00 O
|
| 675 |
+
ATOM 674 CG LYS A 84 -7.651 10.280 21.177 1.00 0.00 C
|
| 676 |
+
ATOM 675 CD LYS A 84 -6.653 10.334 22.327 1.00 0.00 C
|
| 677 |
+
ATOM 676 CE LYS A 84 -7.065 11.356 23.378 1.00 0.00 C
|
| 678 |
+
ATOM 677 NZ LYS A 84 -6.124 11.369 24.538 1.00 0.00 N
|
| 679 |
+
ATOM 678 N PRO A 85 -4.886 7.291 19.183 1.00 0.00 N
|
| 680 |
+
ATOM 679 CA PRO A 85 -4.651 6.008 18.516 1.00 0.00 C
|
| 681 |
+
ATOM 680 C PRO A 85 -5.922 5.177 18.369 1.00 0.00 C
|
| 682 |
+
ATOM 681 CB PRO A 85 -3.645 5.311 19.437 1.00 0.00 C
|
| 683 |
+
ATOM 682 O PRO A 85 -6.862 5.335 19.154 1.00 0.00 O
|
| 684 |
+
ATOM 683 CG PRO A 85 -3.919 5.873 20.795 1.00 0.00 C
|
| 685 |
+
ATOM 684 CD PRO A 85 -4.372 7.296 20.640 1.00 0.00 C
|
| 686 |
+
ATOM 685 N PHE A 86 -5.943 4.344 17.347 1.00 0.00 N
|
| 687 |
+
ATOM 686 CA PHE A 86 -7.031 3.393 17.150 1.00 0.00 C
|
| 688 |
+
ATOM 687 C PHE A 86 -6.495 2.049 16.670 1.00 0.00 C
|
| 689 |
+
ATOM 688 CB PHE A 86 -8.049 3.940 16.144 1.00 0.00 C
|
| 690 |
+
ATOM 689 O PHE A 86 -5.408 1.978 16.094 1.00 0.00 O
|
| 691 |
+
ATOM 690 CG PHE A 86 -7.517 4.052 14.741 1.00 0.00 C
|
| 692 |
+
ATOM 691 CD1 PHE A 86 -7.051 5.268 14.254 1.00 0.00 C
|
| 693 |
+
ATOM 692 CD2 PHE A 86 -7.482 2.942 13.908 1.00 0.00 C
|
| 694 |
+
ATOM 693 CE1 PHE A 86 -6.558 5.374 12.956 1.00 0.00 C
|
| 695 |
+
ATOM 694 CE2 PHE A 86 -6.991 3.040 12.609 1.00 0.00 C
|
| 696 |
+
ATOM 695 CZ PHE A 86 -6.531 4.257 12.135 1.00 0.00 C
|
| 697 |
+
ATOM 696 N LYS A 87 -7.204 1.000 16.984 1.00 0.00 N
|
| 698 |
+
ATOM 697 CA LYS A 87 -7.085 -0.340 16.414 1.00 0.00 C
|
| 699 |
+
ATOM 698 C LYS A 87 -8.374 -0.754 15.710 1.00 0.00 C
|
| 700 |
+
ATOM 699 CB LYS A 87 -6.732 -1.356 17.500 1.00 0.00 C
|
| 701 |
+
ATOM 700 O LYS A 87 -9.431 -0.840 16.340 1.00 0.00 O
|
| 702 |
+
ATOM 701 CG LYS A 87 -6.595 -2.784 16.992 1.00 0.00 C
|
| 703 |
+
ATOM 702 CD LYS A 87 -6.114 -3.725 18.089 1.00 0.00 C
|
| 704 |
+
ATOM 703 CE LYS A 87 -7.280 -4.375 18.821 1.00 0.00 C
|
| 705 |
+
ATOM 704 NZ LYS A 87 -6.814 -5.386 19.817 1.00 0.00 N
|
| 706 |
+
ATOM 705 N ILE A 88 -8.341 -0.955 14.370 1.00 0.00 N
|
| 707 |
+
ATOM 706 CA ILE A 88 -9.445 -1.551 13.626 1.00 0.00 C
|
| 708 |
+
ATOM 707 C ILE A 88 -9.145 -3.021 13.344 1.00 0.00 C
|
| 709 |
+
ATOM 708 CB ILE A 88 -9.709 -0.794 12.305 1.00 0.00 C
|
| 710 |
+
ATOM 709 O ILE A 88 -8.042 -3.363 12.911 1.00 0.00 O
|
| 711 |
+
ATOM 710 CG1 ILE A 88 -10.000 0.684 12.584 1.00 0.00 C
|
| 712 |
+
ATOM 711 CG2 ILE A 88 -10.862 -1.443 11.533 1.00 0.00 C
|
| 713 |
+
ATOM 712 CD1 ILE A 88 -9.972 1.566 11.344 1.00 0.00 C
|
| 714 |
+
ATOM 713 N GLN A 89 -10.107 -3.877 13.596 1.00 0.00 N
|
| 715 |
+
ATOM 714 CA GLN A 89 -10.071 -5.280 13.195 1.00 0.00 C
|
| 716 |
+
ATOM 715 C GLN A 89 -11.253 -5.625 12.293 1.00 0.00 C
|
| 717 |
+
ATOM 716 CB GLN A 89 -10.066 -6.189 14.425 1.00 0.00 C
|
| 718 |
+
ATOM 717 O GLN A 89 -12.402 -5.328 12.627 1.00 0.00 O
|
| 719 |
+
ATOM 718 CG GLN A 89 -8.803 -6.075 15.269 1.00 0.00 C
|
| 720 |
+
ATOM 719 CD GLN A 89 -8.847 -6.944 16.511 1.00 0.00 C
|
| 721 |
+
ATOM 720 NE2 GLN A 89 -8.033 -7.995 16.529 1.00 0.00 N
|
| 722 |
+
ATOM 721 OE1 GLN A 89 -9.605 -6.675 17.449 1.00 0.00 O
|
| 723 |
+
ATOM 722 N VAL A 90 -10.967 -6.201 11.121 1.00 0.00 N
|
| 724 |
+
ATOM 723 CA VAL A 90 -11.993 -6.702 10.211 1.00 0.00 C
|
| 725 |
+
ATOM 724 C VAL A 90 -11.865 -8.218 10.072 1.00 0.00 C
|
| 726 |
+
ATOM 725 CB VAL A 90 -11.897 -6.030 8.823 1.00 0.00 C
|
| 727 |
+
ATOM 726 O VAL A 90 -10.874 -8.716 9.534 1.00 0.00 O
|
| 728 |
+
ATOM 727 CG1 VAL A 90 -13.057 -6.468 7.931 1.00 0.00 C
|
| 729 |
+
ATOM 728 CG2 VAL A 90 -11.875 -4.510 8.967 1.00 0.00 C
|
| 730 |
+
ATOM 729 N LEU A 91 -12.817 -8.941 10.599 1.00 0.00 N
|
| 731 |
+
ATOM 730 CA LEU A 91 -12.880 -10.391 10.449 1.00 0.00 C
|
| 732 |
+
ATOM 731 C LEU A 91 -13.743 -10.777 9.253 1.00 0.00 C
|
| 733 |
+
ATOM 732 CB LEU A 91 -13.430 -11.039 11.721 1.00 0.00 C
|
| 734 |
+
ATOM 733 O LEU A 91 -14.899 -10.358 9.156 1.00 0.00 O
|
| 735 |
+
ATOM 734 CG LEU A 91 -13.552 -12.563 11.708 1.00 0.00 C
|
| 736 |
+
ATOM 735 CD1 LEU A 91 -12.177 -13.204 11.549 1.00 0.00 C
|
| 737 |
+
ATOM 736 CD2 LEU A 91 -14.233 -13.058 12.980 1.00 0.00 C
|
| 738 |
+
ATOM 737 N VAL A 92 -13.186 -11.607 8.384 1.00 0.00 N
|
| 739 |
+
ATOM 738 CA VAL A 92 -13.935 -12.147 7.254 1.00 0.00 C
|
| 740 |
+
ATOM 739 C VAL A 92 -14.732 -13.372 7.699 1.00 0.00 C
|
| 741 |
+
ATOM 740 CB VAL A 92 -13.001 -12.515 6.079 1.00 0.00 C
|
| 742 |
+
ATOM 741 O VAL A 92 -14.155 -14.364 8.151 1.00 0.00 O
|
| 743 |
+
ATOM 742 CG1 VAL A 92 -13.813 -12.974 4.868 1.00 0.00 C
|
| 744 |
+
ATOM 743 CG2 VAL A 92 -12.112 -11.329 5.711 1.00 0.00 C
|
| 745 |
+
ATOM 744 N GLU A 93 -16.033 -13.267 7.576 1.00 0.00 N
|
| 746 |
+
ATOM 745 CA GLU A 93 -16.940 -14.389 7.799 1.00 0.00 C
|
| 747 |
+
ATOM 746 C GLU A 93 -17.558 -14.868 6.489 1.00 0.00 C
|
| 748 |
+
ATOM 747 CB GLU A 93 -18.041 -14.002 8.790 1.00 0.00 C
|
| 749 |
+
ATOM 748 O GLU A 93 -17.454 -14.192 5.463 1.00 0.00 O
|
| 750 |
+
ATOM 749 CG GLU A 93 -17.526 -13.672 10.183 1.00 0.00 C
|
| 751 |
+
ATOM 750 CD GLU A 93 -17.108 -14.901 10.975 1.00 0.00 C
|
| 752 |
+
ATOM 751 OE1 GLU A 93 -16.716 -14.758 12.155 1.00 0.00 O
|
| 753 |
+
ATOM 752 OE2 GLU A 93 -17.170 -16.015 10.410 1.00 0.00 O
|
| 754 |
+
ATOM 753 N PRO A 94 -18.168 -16.059 6.438 1.00 0.00 N
|
| 755 |
+
ATOM 754 CA PRO A 94 -18.696 -16.610 5.188 1.00 0.00 C
|
| 756 |
+
ATOM 755 C PRO A 94 -19.740 -15.704 4.538 1.00 0.00 C
|
| 757 |
+
ATOM 756 CB PRO A 94 -19.320 -17.938 5.625 1.00 0.00 C
|
| 758 |
+
ATOM 757 O PRO A 94 -19.866 -15.684 3.312 1.00 0.00 O
|
| 759 |
+
ATOM 758 CG PRO A 94 -18.509 -18.373 6.801 1.00 0.00 C
|
| 760 |
+
ATOM 759 CD PRO A 94 -18.143 -17.159 7.606 1.00 0.00 C
|
| 761 |
+
ATOM 760 N ASP A 95 -20.427 -14.902 5.388 1.00 0.00 N
|
| 762 |
+
ATOM 761 CA ASP A 95 -21.564 -14.176 4.830 1.00 0.00 C
|
| 763 |
+
ATOM 762 C ASP A 95 -21.475 -12.685 5.149 1.00 0.00 C
|
| 764 |
+
ATOM 763 CB ASP A 95 -22.879 -14.750 5.363 1.00 0.00 C
|
| 765 |
+
ATOM 764 O ASP A 95 -22.289 -11.894 4.671 1.00 0.00 O
|
| 766 |
+
ATOM 765 CG ASP A 95 -22.956 -14.749 6.879 1.00 0.00 C
|
| 767 |
+
ATOM 766 OD1 ASP A 95 -21.945 -14.430 7.541 1.00 0.00 O
|
| 768 |
+
ATOM 767 OD2 ASP A 95 -24.037 -15.072 7.417 1.00 0.00 O
|
| 769 |
+
ATOM 768 N HIS A 96 -20.555 -12.244 5.939 1.00 0.00 N
|
| 770 |
+
ATOM 769 CA HIS A 96 -20.427 -10.834 6.295 1.00 0.00 C
|
| 771 |
+
ATOM 770 C HIS A 96 -18.990 -10.491 6.672 1.00 0.00 C
|
| 772 |
+
ATOM 771 CB HIS A 96 -21.371 -10.485 7.446 1.00 0.00 C
|
| 773 |
+
ATOM 772 O HIS A 96 -18.179 -11.384 6.923 1.00 0.00 O
|
| 774 |
+
ATOM 773 CG HIS A 96 -21.081 -11.234 8.708 1.00 0.00 C
|
| 775 |
+
ATOM 774 CD2 HIS A 96 -20.368 -10.886 9.805 1.00 0.00 C
|
| 776 |
+
ATOM 775 ND1 HIS A 96 -21.547 -12.510 8.940 1.00 0.00 N
|
| 777 |
+
ATOM 776 CE1 HIS A 96 -21.134 -12.914 10.128 1.00 0.00 C
|
| 778 |
+
ATOM 777 NE2 HIS A 96 -20.416 -11.948 10.675 1.00 0.00 N
|
| 779 |
+
ATOM 778 N PHE A 97 -18.659 -9.185 6.595 1.00 0.00 N
|
| 780 |
+
ATOM 779 CA PHE A 97 -17.537 -8.623 7.340 1.00 0.00 C
|
| 781 |
+
ATOM 780 C PHE A 97 -17.966 -8.230 8.748 1.00 0.00 C
|
| 782 |
+
ATOM 781 CB PHE A 97 -16.961 -7.407 6.608 1.00 0.00 C
|
| 783 |
+
ATOM 782 O PHE A 97 -19.002 -7.587 8.931 1.00 0.00 O
|
| 784 |
+
ATOM 783 CG PHE A 97 -16.336 -7.737 5.279 1.00 0.00 C
|
| 785 |
+
ATOM 784 CD1 PHE A 97 -15.119 -8.405 5.215 1.00 0.00 C
|
| 786 |
+
ATOM 785 CD2 PHE A 97 -16.967 -7.382 4.094 1.00 0.00 C
|
| 787 |
+
ATOM 786 CE1 PHE A 97 -14.538 -8.712 3.987 1.00 0.00 C
|
| 788 |
+
ATOM 787 CE2 PHE A 97 -16.392 -7.685 2.863 1.00 0.00 C
|
| 789 |
+
ATOM 788 CZ PHE A 97 -15.178 -8.350 2.811 1.00 0.00 C
|
| 790 |
+
ATOM 789 N LYS A 98 -17.144 -8.622 9.735 1.00 0.00 N
|
| 791 |
+
ATOM 790 CA LYS A 98 -17.325 -8.168 11.111 1.00 0.00 C
|
| 792 |
+
ATOM 791 C LYS A 98 -16.245 -7.164 11.505 1.00 0.00 C
|
| 793 |
+
ATOM 792 CB LYS A 98 -17.311 -9.356 12.075 1.00 0.00 C
|
| 794 |
+
ATOM 793 O LYS A 98 -15.051 -7.449 11.384 1.00 0.00 O
|
| 795 |
+
ATOM 794 CG LYS A 98 -17.897 -9.048 13.445 1.00 0.00 C
|
| 796 |
+
ATOM 795 CD LYS A 98 -17.895 -10.278 14.343 1.00 0.00 C
|
| 797 |
+
ATOM 796 CE LYS A 98 -18.910 -10.149 15.471 1.00 0.00 C
|
| 798 |
+
ATOM 797 NZ LYS A 98 -18.990 -11.396 16.289 1.00 0.00 N
|
| 799 |
+
ATOM 798 N VAL A 99 -16.703 -5.943 11.993 1.00 0.00 N
|
| 800 |
+
ATOM 799 CA VAL A 99 -15.761 -4.880 12.328 1.00 0.00 C
|
| 801 |
+
ATOM 800 C VAL A 99 -15.773 -4.635 13.835 1.00 0.00 C
|
| 802 |
+
ATOM 801 CB VAL A 99 -16.089 -3.573 11.573 1.00 0.00 C
|
| 803 |
+
ATOM 802 O VAL A 99 -16.839 -4.497 14.439 1.00 0.00 O
|
| 804 |
+
ATOM 803 CG1 VAL A 99 -15.044 -2.500 11.873 1.00 0.00 C
|
| 805 |
+
ATOM 804 CG2 VAL A 99 -16.175 -3.833 10.070 1.00 0.00 C
|
| 806 |
+
ATOM 805 N ALA A 100 -14.587 -4.614 14.447 1.00 0.00 N
|
| 807 |
+
ATOM 806 CA ALA A 100 -14.350 -4.130 15.805 1.00 0.00 C
|
| 808 |
+
ATOM 807 C ALA A 100 -13.386 -2.948 15.804 1.00 0.00 C
|
| 809 |
+
ATOM 808 CB ALA A 100 -13.808 -5.255 16.683 1.00 0.00 C
|
| 810 |
+
ATOM 809 O ALA A 100 -12.462 -2.891 14.988 1.00 0.00 O
|
| 811 |
+
ATOM 810 N VAL A 101 -13.614 -2.016 16.655 1.00 0.00 N
|
| 812 |
+
ATOM 811 CA VAL A 101 -12.709 -0.896 16.889 1.00 0.00 C
|
| 813 |
+
ATOM 812 C VAL A 101 -12.339 -0.828 18.368 1.00 0.00 C
|
| 814 |
+
ATOM 813 CB VAL A 101 -13.333 0.443 16.434 1.00 0.00 C
|
| 815 |
+
ATOM 814 O VAL A 101 -13.215 -0.865 19.235 1.00 0.00 O
|
| 816 |
+
ATOM 815 CG1 VAL A 101 -12.363 1.599 16.670 1.00 0.00 C
|
| 817 |
+
ATOM 816 CG2 VAL A 101 -13.735 0.371 14.961 1.00 0.00 C
|
| 818 |
+
ATOM 817 N ASN A 102 -11.018 -0.830 18.609 1.00 0.00 N
|
| 819 |
+
ATOM 818 CA ASN A 102 -10.459 -0.820 19.956 1.00 0.00 C
|
| 820 |
+
ATOM 819 C ASN A 102 -11.013 -1.964 20.802 1.00 0.00 C
|
| 821 |
+
ATOM 820 CB ASN A 102 -10.726 0.523 20.640 1.00 0.00 C
|
| 822 |
+
ATOM 821 O ASN A 102 -11.495 -1.742 21.913 1.00 0.00 O
|
| 823 |
+
ATOM 822 CG ASN A 102 -10.104 1.689 19.899 1.00 0.00 C
|
| 824 |
+
ATOM 823 ND2 ASN A 102 -10.715 2.863 20.019 1.00 0.00 N
|
| 825 |
+
ATOM 824 OD1 ASN A 102 -9.083 1.538 19.223 1.00 0.00 O
|
| 826 |
+
ATOM 825 N ASP A 103 -11.081 -3.114 20.141 1.00 0.00 N
|
| 827 |
+
ATOM 826 CA ASP A 103 -11.418 -4.420 20.699 1.00 0.00 C
|
| 828 |
+
ATOM 827 C ASP A 103 -12.900 -4.499 21.059 1.00 0.00 C
|
| 829 |
+
ATOM 828 CB ASP A 103 -10.561 -4.714 21.932 1.00 0.00 C
|
| 830 |
+
ATOM 829 O ASP A 103 -13.339 -5.459 21.694 1.00 0.00 O
|
| 831 |
+
ATOM 830 CG ASP A 103 -9.071 -4.675 21.642 1.00 0.00 C
|
| 832 |
+
ATOM 831 OD1 ASP A 103 -8.636 -5.226 20.608 1.00 0.00 O
|
| 833 |
+
ATOM 832 OD2 ASP A 103 -8.325 -4.090 22.457 1.00 0.00 O
|
| 834 |
+
ATOM 833 N ALA A 104 -13.757 -3.538 20.658 1.00 0.00 N
|
| 835 |
+
ATOM 834 CA ALA A 104 -15.210 -3.552 20.806 1.00 0.00 C
|
| 836 |
+
ATOM 835 C ALA A 104 -15.897 -3.788 19.464 1.00 0.00 C
|
| 837 |
+
ATOM 836 CB ALA A 104 -15.694 -2.242 21.425 1.00 0.00 C
|
| 838 |
+
ATOM 837 O ALA A 104 -15.557 -3.150 18.465 1.00 0.00 O
|
| 839 |
+
ATOM 838 N HIS A 105 -16.895 -4.700 19.517 1.00 0.00 N
|
| 840 |
+
ATOM 839 CA HIS A 105 -17.694 -4.912 18.315 1.00 0.00 C
|
| 841 |
+
ATOM 840 C HIS A 105 -18.386 -3.626 17.879 1.00 0.00 C
|
| 842 |
+
ATOM 841 CB HIS A 105 -18.731 -6.013 18.549 1.00 0.00 C
|
| 843 |
+
ATOM 842 O HIS A 105 -19.003 -2.939 18.697 1.00 0.00 O
|
| 844 |
+
ATOM 843 CG HIS A 105 -19.657 -6.220 17.393 1.00 0.00 C
|
| 845 |
+
ATOM 844 CD2 HIS A 105 -20.959 -5.891 17.227 1.00 0.00 C
|
| 846 |
+
ATOM 845 ND1 HIS A 105 -19.264 -6.842 16.228 1.00 0.00 N
|
| 847 |
+
ATOM 846 CE1 HIS A 105 -20.287 -6.884 15.392 1.00 0.00 C
|
| 848 |
+
ATOM 847 NE2 HIS A 105 -21.328 -6.314 15.974 1.00 0.00 N
|
| 849 |
+
ATOM 848 N LEU A 106 -18.286 -3.340 16.526 1.00 0.00 N
|
| 850 |
+
ATOM 849 CA LEU A 106 -18.883 -2.110 16.015 1.00 0.00 C
|
| 851 |
+
ATOM 850 C LEU A 106 -20.043 -2.419 15.075 1.00 0.00 C
|
| 852 |
+
ATOM 851 CB LEU A 106 -17.833 -1.265 15.290 1.00 0.00 C
|
| 853 |
+
ATOM 852 O LEU A 106 -21.152 -1.911 15.263 1.00 0.00 O
|
| 854 |
+
ATOM 853 CG LEU A 106 -18.320 0.057 14.696 1.00 0.00 C
|
| 855 |
+
ATOM 854 CD1 LEU A 106 -18.799 0.991 15.803 1.00 0.00 C
|
| 856 |
+
ATOM 855 CD2 LEU A 106 -17.216 0.714 13.875 1.00 0.00 C
|
| 857 |
+
ATOM 856 N LEU A 107 -19.764 -3.270 14.038 1.00 0.00 N
|
| 858 |
+
ATOM 857 CA LEU A 107 -20.814 -3.552 13.064 1.00 0.00 C
|
| 859 |
+
ATOM 858 C LEU A 107 -20.530 -4.854 12.322 1.00 0.00 C
|
| 860 |
+
ATOM 859 CB LEU A 107 -20.943 -2.400 12.065 1.00 0.00 C
|
| 861 |
+
ATOM 860 O LEU A 107 -19.431 -5.405 12.425 1.00 0.00 O
|
| 862 |
+
ATOM 861 CG LEU A 107 -19.710 -2.104 11.209 1.00 0.00 C
|
| 863 |
+
ATOM 862 CD1 LEU A 107 -19.652 -3.050 10.016 1.00 0.00 C
|
| 864 |
+
ATOM 863 CD2 LEU A 107 -19.718 -0.650 10.746 1.00 0.00 C
|
| 865 |
+
ATOM 864 N GLN A 108 -21.578 -5.356 11.644 1.00 0.00 N
|
| 866 |
+
ATOM 865 CA GLN A 108 -21.479 -6.379 10.609 1.00 0.00 C
|
| 867 |
+
ATOM 866 C GLN A 108 -21.967 -5.849 9.263 1.00 0.00 C
|
| 868 |
+
ATOM 867 CB GLN A 108 -22.277 -7.622 11.004 1.00 0.00 C
|
| 869 |
+
ATOM 868 O GLN A 108 -22.954 -5.114 9.201 1.00 0.00 O
|
| 870 |
+
ATOM 869 CG GLN A 108 -21.724 -8.347 12.224 1.00 0.00 C
|
| 871 |
+
ATOM 870 CD GLN A 108 -22.563 -9.545 12.626 1.00 0.00 C
|
| 872 |
+
ATOM 871 NE2 GLN A 108 -22.222 -10.156 13.755 1.00 0.00 N
|
| 873 |
+
ATOM 872 OE1 GLN A 108 -23.511 -9.917 11.928 1.00 0.00 O
|
| 874 |
+
ATOM 873 N TYR A 109 -21.261 -6.159 8.244 1.00 0.00 N
|
| 875 |
+
ATOM 874 CA TYR A 109 -21.655 -5.800 6.886 1.00 0.00 C
|
| 876 |
+
ATOM 875 C TYR A 109 -21.844 -7.044 6.026 1.00 0.00 C
|
| 877 |
+
ATOM 876 CB TYR A 109 -20.609 -4.879 6.250 1.00 0.00 C
|
| 878 |
+
ATOM 877 O TYR A 109 -20.872 -7.719 5.678 1.00 0.00 O
|
| 879 |
+
ATOM 878 CG TYR A 109 -21.006 -4.361 4.889 1.00 0.00 C
|
| 880 |
+
ATOM 879 CD1 TYR A 109 -20.563 -4.988 3.727 1.00 0.00 C
|
| 881 |
+
ATOM 880 CD2 TYR A 109 -21.823 -3.242 4.761 1.00 0.00 C
|
| 882 |
+
ATOM 881 CE1 TYR A 109 -20.924 -4.512 2.470 1.00 0.00 C
|
| 883 |
+
ATOM 882 CE2 TYR A 109 -22.190 -2.758 3.511 1.00 0.00 C
|
| 884 |
+
ATOM 883 OH TYR A 109 -22.098 -2.924 1.131 1.00 0.00 O
|
| 885 |
+
ATOM 884 CZ TYR A 109 -21.737 -3.399 2.373 1.00 0.00 C
|
| 886 |
+
ATOM 885 N ASN A 110 -23.123 -7.329 5.641 1.00 0.00 N
|
| 887 |
+
ATOM 886 CA ASN A 110 -23.418 -8.511 4.837 1.00 0.00 C
|
| 888 |
+
ATOM 887 C ASN A 110 -22.814 -8.403 3.439 1.00 0.00 C
|
| 889 |
+
ATOM 888 CB ASN A 110 -24.929 -8.735 4.747 1.00 0.00 C
|
| 890 |
+
ATOM 889 O ASN A 110 -22.958 -7.375 2.774 1.00 0.00 O
|
| 891 |
+
ATOM 890 CG ASN A 110 -25.539 -9.139 6.074 1.00 0.00 C
|
| 892 |
+
ATOM 891 ND2 ASN A 110 -26.804 -8.789 6.277 1.00 0.00 N
|
| 893 |
+
ATOM 892 OD1 ASN A 110 -24.879 -9.760 6.912 1.00 0.00 O
|
| 894 |
+
ATOM 893 N HIS A 111 -22.150 -9.489 3.060 1.00 0.00 N
|
| 895 |
+
ATOM 894 CA HIS A 111 -21.512 -9.508 1.749 1.00 0.00 C
|
| 896 |
+
ATOM 895 C HIS A 111 -22.530 -9.271 0.638 1.00 0.00 C
|
| 897 |
+
ATOM 896 CB HIS A 111 -20.788 -10.836 1.524 1.00 0.00 C
|
| 898 |
+
ATOM 897 O HIS A 111 -23.529 -9.987 0.543 1.00 0.00 O
|
| 899 |
+
ATOM 898 CG HIS A 111 -19.673 -11.082 2.489 1.00 0.00 C
|
| 900 |
+
ATOM 899 CD2 HIS A 111 -19.288 -12.209 3.135 1.00 0.00 C
|
| 901 |
+
ATOM 900 ND1 HIS A 111 -18.804 -10.091 2.891 1.00 0.00 N
|
| 902 |
+
ATOM 901 CE1 HIS A 111 -17.930 -10.599 3.744 1.00 0.00 C
|
| 903 |
+
ATOM 902 NE2 HIS A 111 -18.202 -11.882 3.908 1.00 0.00 N
|
| 904 |
+
ATOM 903 N ARG A 112 -22.223 -8.388 -0.229 1.00 0.00 N
|
| 905 |
+
ATOM 904 CA ARG A 112 -22.983 -8.188 -1.459 1.00 0.00 C
|
| 906 |
+
ATOM 905 C ARG A 112 -22.245 -8.771 -2.660 1.00 0.00 C
|
| 907 |
+
ATOM 906 CB ARG A 112 -23.258 -6.699 -1.685 1.00 0.00 C
|
| 908 |
+
ATOM 907 O ARG A 112 -22.826 -8.930 -3.735 1.00 0.00 O
|
| 909 |
+
ATOM 908 CG ARG A 112 -24.082 -6.052 -0.583 1.00 0.00 C
|
| 910 |
+
ATOM 909 CD ARG A 112 -24.350 -4.581 -0.871 1.00 0.00 C
|
| 911 |
+
ATOM 910 NE ARG A 112 -24.991 -3.919 0.262 1.00 0.00 N
|
| 912 |
+
ATOM 911 NH1 ARG A 112 -24.896 -1.802 -0.657 1.00 0.00 N
|
| 913 |
+
ATOM 912 NH2 ARG A 112 -25.823 -2.116 1.415 1.00 0.00 N
|
| 914 |
+
ATOM 913 CZ ARG A 112 -25.235 -2.613 0.337 1.00 0.00 C
|
| 915 |
+
ATOM 914 N VAL A 113 -20.987 -9.038 -2.418 1.00 0.00 N
|
| 916 |
+
ATOM 915 CA VAL A 113 -20.119 -9.734 -3.362 1.00 0.00 C
|
| 917 |
+
ATOM 916 C VAL A 113 -19.873 -11.162 -2.883 1.00 0.00 C
|
| 918 |
+
ATOM 917 CB VAL A 113 -18.773 -8.996 -3.548 1.00 0.00 C
|
| 919 |
+
ATOM 918 O VAL A 113 -19.420 -11.377 -1.756 1.00 0.00 O
|
| 920 |
+
ATOM 919 CG1 VAL A 113 -17.855 -9.775 -4.487 1.00 0.00 C
|
| 921 |
+
ATOM 920 CG2 VAL A 113 -19.010 -7.583 -4.076 1.00 0.00 C
|
| 922 |
+
ATOM 921 N LYS A 114 -20.102 -12.123 -3.760 1.00 0.00 N
|
| 923 |
+
ATOM 922 CA LYS A 114 -20.032 -13.526 -3.362 1.00 0.00 C
|
| 924 |
+
ATOM 923 C LYS A 114 -18.636 -14.095 -3.599 1.00 0.00 C
|
| 925 |
+
ATOM 924 CB LYS A 114 -21.071 -14.352 -4.122 1.00 0.00 C
|
| 926 |
+
ATOM 925 O LYS A 114 -18.195 -14.990 -2.875 1.00 0.00 O
|
| 927 |
+
ATOM 926 CG LYS A 114 -22.512 -13.995 -3.787 1.00 0.00 C
|
| 928 |
+
ATOM 927 CD LYS A 114 -23.344 -15.238 -3.501 1.00 0.00 C
|
| 929 |
+
ATOM 928 CE LYS A 114 -24.797 -14.885 -3.214 1.00 0.00 C
|
| 930 |
+
ATOM 929 NZ LYS A 114 -25.595 -16.088 -2.833 1.00 0.00 N
|
| 931 |
+
ATOM 930 N LYS A 115 -17.938 -13.625 -4.545 1.00 0.00 N
|
| 932 |
+
ATOM 931 CA LYS A 115 -16.607 -14.128 -4.870 1.00 0.00 C
|
| 933 |
+
ATOM 932 C LYS A 115 -15.540 -13.453 -4.013 1.00 0.00 C
|
| 934 |
+
ATOM 933 CB LYS A 115 -16.298 -13.914 -6.354 1.00 0.00 C
|
| 935 |
+
ATOM 934 O LYS A 115 -14.756 -12.643 -4.511 1.00 0.00 O
|
| 936 |
+
ATOM 935 CG LYS A 115 -17.195 -14.708 -7.291 1.00 0.00 C
|
| 937 |
+
ATOM 936 CD LYS A 115 -16.799 -14.504 -8.749 1.00 0.00 C
|
| 938 |
+
ATOM 937 CE LYS A 115 -17.727 -15.256 -9.692 1.00 0.00 C
|
| 939 |
+
ATOM 938 NZ LYS A 115 -17.363 -15.033 -11.123 1.00 0.00 N
|
| 940 |
+
ATOM 939 N LEU A 116 -15.373 -13.900 -2.757 1.00 0.00 N
|
| 941 |
+
ATOM 940 CA LEU A 116 -14.523 -13.290 -1.740 1.00 0.00 C
|
| 942 |
+
ATOM 941 C LEU A 116 -13.050 -13.413 -2.117 1.00 0.00 C
|
| 943 |
+
ATOM 942 CB LEU A 116 -14.769 -13.939 -0.376 1.00 0.00 C
|
| 944 |
+
ATOM 943 O LEU A 116 -12.261 -12.502 -1.858 1.00 0.00 O
|
| 945 |
+
ATOM 944 CG LEU A 116 -16.175 -13.787 0.204 1.00 0.00 C
|
| 946 |
+
ATOM 945 CD1 LEU A 116 -16.249 -14.417 1.590 1.00 0.00 C
|
| 947 |
+
ATOM 946 CD2 LEU A 116 -16.576 -12.316 0.258 1.00 0.00 C
|
| 948 |
+
ATOM 947 N ASN A 117 -12.773 -14.548 -2.745 1.00 0.00 N
|
| 949 |
+
ATOM 948 CA ASN A 117 -11.400 -14.846 -3.138 1.00 0.00 C
|
| 950 |
+
ATOM 949 C ASN A 117 -10.894 -13.869 -4.195 1.00 0.00 C
|
| 951 |
+
ATOM 950 CB ASN A 117 -11.287 -16.285 -3.647 1.00 0.00 C
|
| 952 |
+
ATOM 951 O ASN A 117 -9.692 -13.804 -4.462 1.00 0.00 O
|
| 953 |
+
ATOM 952 CG ASN A 117 -12.102 -16.525 -4.903 1.00 0.00 C
|
| 954 |
+
ATOM 953 ND2 ASN A 117 -11.505 -17.203 -5.876 1.00 0.00 N
|
| 955 |
+
ATOM 954 OD1 ASN A 117 -13.257 -16.104 -4.998 1.00 0.00 O
|
| 956 |
+
ATOM 955 N GLU A 118 -11.773 -13.116 -4.773 1.00 0.00 N
|
| 957 |
+
ATOM 956 CA GLU A 118 -11.383 -12.121 -5.767 1.00 0.00 C
|
| 958 |
+
ATOM 957 C GLU A 118 -11.075 -10.778 -5.112 1.00 0.00 C
|
| 959 |
+
ATOM 958 CB GLU A 118 -12.482 -11.954 -6.819 1.00 0.00 C
|
| 960 |
+
ATOM 959 O GLU A 118 -10.570 -9.863 -5.766 1.00 0.00 O
|
| 961 |
+
ATOM 960 CG GLU A 118 -12.681 -13.176 -7.703 1.00 0.00 C
|
| 962 |
+
ATOM 961 CD GLU A 118 -13.783 -12.999 -8.734 1.00 0.00 C
|
| 963 |
+
ATOM 962 OE1 GLU A 118 -14.137 -13.985 -9.420 1.00 0.00 O
|
| 964 |
+
ATOM 963 OE2 GLU A 118 -14.297 -11.865 -8.858 1.00 0.00 O
|
| 965 |
+
ATOM 964 N ILE A 119 -11.392 -10.615 -3.865 1.00 0.00 N
|
| 966 |
+
ATOM 965 CA ILE A 119 -11.010 -9.427 -3.109 1.00 0.00 C
|
| 967 |
+
ATOM 966 C ILE A 119 -9.510 -9.456 -2.825 1.00 0.00 C
|
| 968 |
+
ATOM 967 CB ILE A 119 -11.804 -9.318 -1.788 1.00 0.00 C
|
| 969 |
+
ATOM 968 O ILE A 119 -9.069 -10.067 -1.850 1.00 0.00 O
|
| 970 |
+
ATOM 969 CG1 ILE A 119 -13.310 -9.400 -2.061 1.00 0.00 C
|
| 971 |
+
ATOM 970 CG2 ILE A 119 -11.450 -8.024 -1.050 1.00 0.00 C
|
| 972 |
+
ATOM 971 CD1 ILE A 119 -14.164 -9.487 -0.804 1.00 0.00 C
|
| 973 |
+
ATOM 972 N SER A 120 -8.727 -8.760 -3.612 1.00 0.00 N
|
| 974 |
+
ATOM 973 CA SER A 120 -7.292 -9.012 -3.706 1.00 0.00 C
|
| 975 |
+
ATOM 974 C SER A 120 -6.492 -7.893 -3.049 1.00 0.00 C
|
| 976 |
+
ATOM 975 CB SER A 120 -6.870 -9.161 -5.169 1.00 0.00 C
|
| 977 |
+
ATOM 976 O SER A 120 -5.267 -7.985 -2.932 1.00 0.00 O
|
| 978 |
+
ATOM 977 OG SER A 120 -7.200 -7.999 -5.910 1.00 0.00 O
|
| 979 |
+
ATOM 978 N LYS A 121 -7.181 -6.851 -2.589 1.00 0.00 N
|
| 980 |
+
ATOM 979 CA LYS A 121 -6.479 -5.681 -2.073 1.00 0.00 C
|
| 981 |
+
ATOM 980 C LYS A 121 -7.329 -4.939 -1.044 1.00 0.00 C
|
| 982 |
+
ATOM 981 CB LYS A 121 -6.094 -4.737 -3.213 1.00 0.00 C
|
| 983 |
+
ATOM 982 O LYS A 121 -8.543 -4.813 -1.212 1.00 0.00 O
|
| 984 |
+
ATOM 983 CG LYS A 121 -5.285 -3.527 -2.770 1.00 0.00 C
|
| 985 |
+
ATOM 984 CD LYS A 121 -4.880 -2.661 -3.955 1.00 0.00 C
|
| 986 |
+
ATOM 985 CE LYS A 121 -6.073 -1.914 -4.536 1.00 0.00 C
|
| 987 |
+
ATOM 986 NZ LYS A 121 -5.673 -1.026 -5.668 1.00 0.00 N
|
| 988 |
+
ATOM 987 N LEU A 122 -6.630 -4.455 0.003 1.00 0.00 N
|
| 989 |
+
ATOM 988 CA LEU A 122 -7.205 -3.445 0.885 1.00 0.00 C
|
| 990 |
+
ATOM 989 C LEU A 122 -6.531 -2.093 0.676 1.00 0.00 C
|
| 991 |
+
ATOM 990 CB LEU A 122 -7.072 -3.872 2.349 1.00 0.00 C
|
| 992 |
+
ATOM 991 O LEU A 122 -5.338 -1.941 0.944 1.00 0.00 O
|
| 993 |
+
ATOM 992 CG LEU A 122 -7.396 -2.808 3.398 1.00 0.00 C
|
| 994 |
+
ATOM 993 CD1 LEU A 122 -8.863 -2.405 3.308 1.00 0.00 C
|
| 995 |
+
ATOM 994 CD2 LEU A 122 -7.061 -3.317 4.797 1.00 0.00 C
|
| 996 |
+
ATOM 995 N GLY A 123 -7.272 -1.103 0.155 1.00 0.00 N
|
| 997 |
+
ATOM 996 CA GLY A 123 -6.838 0.285 0.126 1.00 0.00 C
|
| 998 |
+
ATOM 997 C GLY A 123 -7.151 1.035 1.407 1.00 0.00 C
|
| 999 |
+
ATOM 998 O GLY A 123 -8.283 0.995 1.895 1.00 0.00 O
|
| 1000 |
+
ATOM 999 N ILE A 124 -6.251 1.688 2.043 1.00 0.00 N
|
| 1001 |
+
ATOM 1000 CA ILE A 124 -6.367 2.518 3.237 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 C ILE A 124 -6.051 3.971 2.889 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 CB ILE A 124 -5.431 2.022 4.363 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 O ILE A 124 -5.001 4.264 2.312 1.00 0.00 O
|
| 1005 |
+
ATOM 1004 CG1 ILE A 124 -5.649 0.526 4.618 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 CG2 ILE A 124 -5.651 2.833 5.644 1.00 0.00 C
|
| 1007 |
+
ATOM 1006 CD1 ILE A 124 -4.595 -0.109 5.514 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 N SER A 125 -6.962 4.890 3.208 1.00 0.00 N
|
| 1009 |
+
ATOM 1008 CA SER A 125 -6.789 6.295 2.852 1.00 0.00 C
|
| 1010 |
+
ATOM 1009 C SER A 125 -7.479 7.209 3.859 1.00 0.00 C
|
| 1011 |
+
ATOM 1010 CB SER A 125 -7.333 6.565 1.449 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 O SER A 125 -8.283 6.751 4.673 1.00 0.00 O
|
| 1013 |
+
ATOM 1012 OG SER A 125 -8.727 6.311 1.393 1.00 0.00 O
|
| 1014 |
+
ATOM 1013 N GLY A 126 -7.179 8.546 3.747 1.00 0.00 N
|
| 1015 |
+
ATOM 1014 CA GLY A 126 -7.789 9.552 4.602 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 C GLY A 126 -6.826 10.138 5.616 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 O GLY A 126 -5.623 10.222 5.361 1.00 0.00 O
|
| 1018 |
+
ATOM 1017 N ASP A 127 -7.361 10.646 6.720 1.00 0.00 N
|
| 1019 |
+
ATOM 1018 CA ASP A 127 -6.658 11.531 7.643 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 C ASP A 127 -6.135 10.759 8.853 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 CB ASP A 127 -7.576 12.667 8.100 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 O ASP A 127 -6.534 11.029 9.987 1.00 0.00 O
|
| 1023 |
+
ATOM 1022 CG ASP A 127 -8.136 13.479 6.946 1.00 0.00 C
|
| 1024 |
+
ATOM 1023 OD1 ASP A 127 -7.355 13.912 6.071 1.00 0.00 O
|
| 1025 |
+
ATOM 1024 OD2 ASP A 127 -9.366 13.691 6.913 1.00 0.00 O
|
| 1026 |
+
ATOM 1025 N ILE A 128 -5.164 9.872 8.619 1.00 0.00 N
|
| 1027 |
+
ATOM 1026 CA ILE A 128 -4.590 9.042 9.673 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 C ILE A 128 -3.072 8.983 9.515 1.00 0.00 C
|
| 1029 |
+
ATOM 1028 CB ILE A 128 -5.186 7.617 9.658 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 O ILE A 128 -2.552 9.126 8.405 1.00 0.00 O
|
| 1031 |
+
ATOM 1030 CG1 ILE A 128 -4.903 6.933 8.315 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 CG2 ILE A 128 -6.690 7.657 9.946 1.00 0.00 C
|
| 1033 |
+
ATOM 1032 CD1 ILE A 128 -5.252 5.452 8.290 1.00 0.00 C
|
| 1034 |
+
ATOM 1033 N ASP A 129 -2.404 8.829 10.545 1.00 0.00 N
|
| 1035 |
+
ATOM 1034 CA ASP A 129 -1.042 8.306 10.575 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 C ASP A 129 -1.039 6.793 10.779 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 CB ASP A 129 -0.230 8.987 11.678 1.00 0.00 C
|
| 1038 |
+
ATOM 1037 O ASP A 129 -1.320 6.308 11.877 1.00 0.00 O
|
| 1039 |
+
ATOM 1038 CG ASP A 129 -0.066 10.481 11.458 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 OD1 ASP A 129 0.126 10.909 10.300 1.00 0.00 O
|
| 1041 |
+
ATOM 1040 OD2 ASP A 129 -0.127 11.235 12.453 1.00 0.00 O
|
| 1042 |
+
ATOM 1041 N LEU A 130 -0.736 6.018 9.689 1.00 0.00 N
|
| 1043 |
+
ATOM 1042 CA LEU A 130 -0.827 4.562 9.693 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 C LEU A 130 0.428 3.940 10.298 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CB LEU A 130 -1.036 4.034 8.271 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 O LEU A 130 1.542 4.216 9.847 1.00 0.00 O
|
| 1047 |
+
ATOM 1046 CG LEU A 130 -1.240 2.525 8.131 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 CD1 LEU A 130 -2.505 2.091 8.865 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CD2 LEU A 130 -1.308 2.128 6.661 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 N THR A 131 0.217 3.144 11.290 1.00 0.00 N
|
| 1051 |
+
ATOM 1050 CA THR A 131 1.319 2.479 11.976 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 C THR A 131 1.562 1.091 11.391 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 CB THR A 131 1.047 2.361 13.487 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 O THR A 131 2.701 0.731 11.083 1.00 0.00 O
|
| 1055 |
+
ATOM 1054 CG2 THR A 131 2.243 1.756 14.215 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 OG1 THR A 131 0.786 3.664 14.023 1.00 0.00 O
|
| 1057 |
+
ATOM 1056 N SER A 132 0.575 0.317 11.258 1.00 0.00 N
|
| 1058 |
+
ATOM 1057 CA SER A 132 0.695 -1.019 10.683 1.00 0.00 C
|
| 1059 |
+
ATOM 1058 C SER A 132 -0.617 -1.467 10.049 1.00 0.00 C
|
| 1060 |
+
ATOM 1059 CB SER A 132 1.124 -2.025 11.752 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 O SER A 132 -1.690 -0.995 10.429 1.00 0.00 O
|
| 1062 |
+
ATOM 1061 OG SER A 132 0.062 -2.287 12.652 1.00 0.00 O
|
| 1063 |
+
ATOM 1062 N ALA A 133 -0.517 -2.256 9.061 1.00 0.00 N
|
| 1064 |
+
ATOM 1063 CA ALA A 133 -1.604 -3.010 8.442 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 C ALA A 133 -1.161 -4.430 8.100 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 CB ALA A 133 -2.101 -2.295 7.189 1.00 0.00 C
|
| 1067 |
+
ATOM 1066 O ALA A 133 -0.159 -4.624 7.408 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 N SER A 134 -1.913 -5.402 8.622 1.00 0.00 N
|
| 1069 |
+
ATOM 1068 CA SER A 134 -1.546 -6.800 8.417 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 C SER A 134 -2.775 -7.702 8.430 1.00 0.00 C
|
| 1071 |
+
ATOM 1070 CB SER A 134 -0.556 -7.258 9.489 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 O SER A 134 -3.870 -7.263 8.791 1.00 0.00 O
|
| 1073 |
+
ATOM 1072 OG SER A 134 -1.144 -7.190 10.777 1.00 0.00 O
|
| 1074 |
+
ATOM 1073 N TYR A 135 -2.592 -8.921 7.936 1.00 0.00 N
|
| 1075 |
+
ATOM 1074 CA TYR A 135 -3.639 -9.929 8.062 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 C TYR A 135 -3.073 -11.239 8.595 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CB TYR A 135 -4.323 -10.166 6.712 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 O TYR A 135 -1.885 -11.524 8.427 1.00 0.00 O
|
| 1079 |
+
ATOM 1078 CG TYR A 135 -3.409 -10.751 5.663 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 CD1 TYR A 135 -2.707 -9.929 4.785 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 CD2 TYR A 135 -3.246 -12.128 5.547 1.00 0.00 C
|
| 1082 |
+
ATOM 1081 CE1 TYR A 135 -1.865 -10.464 3.815 1.00 0.00 C
|
| 1083 |
+
ATOM 1082 CE2 TYR A 135 -2.407 -12.675 4.581 1.00 0.00 C
|
| 1084 |
+
ATOM 1083 OH TYR A 135 -0.890 -12.371 2.764 1.00 0.00 O
|
| 1085 |
+
ATOM 1084 CZ TYR A 135 -1.722 -11.835 3.722 1.00 0.00 C
|
| 1086 |
+
ATOM 1085 N THR A 136 -3.851 -11.981 9.260 1.00 0.00 N
|
| 1087 |
+
ATOM 1086 CA THR A 136 -3.550 -13.313 9.772 1.00 0.00 C
|
| 1088 |
+
ATOM 1087 C THR A 136 -4.768 -14.225 9.655 1.00 0.00 C
|
| 1089 |
+
ATOM 1088 CB THR A 136 -3.088 -13.256 11.240 1.00 0.00 C
|
| 1090 |
+
ATOM 1089 O THR A 136 -5.893 -13.749 9.491 1.00 0.00 O
|
| 1091 |
+
ATOM 1090 CG2 THR A 136 -4.236 -12.859 12.163 1.00 0.00 C
|
| 1092 |
+
ATOM 1091 OG1 THR A 136 -2.598 -14.544 11.631 1.00 0.00 O
|
| 1093 |
+
ATOM 1092 N MET A 137 -4.530 -15.548 9.655 1.00 0.00 N
|
| 1094 |
+
ATOM 1093 CA MET A 137 -5.607 -16.525 9.789 1.00 0.00 C
|
| 1095 |
+
ATOM 1094 C MET A 137 -5.891 -16.824 11.257 1.00 0.00 C
|
| 1096 |
+
ATOM 1095 CB MET A 137 -5.257 -17.818 9.050 1.00 0.00 C
|
| 1097 |
+
ATOM 1096 O MET A 137 -4.964 -16.958 12.058 1.00 0.00 O
|
| 1098 |
+
ATOM 1097 CG MET A 137 -5.010 -17.626 7.563 1.00 0.00 C
|
| 1099 |
+
ATOM 1098 SD MET A 137 -6.434 -16.844 6.709 1.00 0.00 S
|
| 1100 |
+
ATOM 1099 CE MET A 137 -7.721 -18.081 7.034 1.00 0.00 C
|
| 1101 |
+
ATOM 1100 N ILE A 138 -7.224 -16.913 11.579 1.00 0.00 N
|
| 1102 |
+
ATOM 1101 CA ILE A 138 -7.538 -17.239 12.966 1.00 0.00 C
|
| 1103 |
+
ATOM 1102 C ILE A 138 -8.435 -18.475 13.014 1.00 0.00 C
|
| 1104 |
+
ATOM 1103 CB ILE A 138 -8.219 -16.054 13.686 1.00 0.00 C
|
| 1105 |
+
ATOM 1104 O ILE A 138 -9.160 -18.761 12.058 1.00 0.00 O
|
| 1106 |
+
ATOM 1105 CG1 ILE A 138 -9.526 -15.679 12.978 1.00 0.00 C
|
| 1107 |
+
ATOM 1106 CG2 ILE A 138 -7.273 -14.853 13.761 1.00 0.00 C
|
| 1108 |
+
ATOM 1107 CD1 ILE A 138 -10.396 -14.704 13.759 1.00 0.00 C
|
| 1109 |
+
ATOM 1108 OXT ILE A 138 -7.959 -18.687 14.109 1.00 0.00 O
|
| 1110 |
+
TER 1109 ILE A 138
|
| 1111 |
+
END
|
6qlu/6qlu_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N PRO A 1 6.364 4.718 10.131 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA PRO A 1 4.982 4.861 9.665 1.00 0.00 C
|
| 4 |
+
ATOM 3 C PRO A 1 4.823 4.529 8.183 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB PRO A 1 4.672 6.335 9.931 1.00 0.00 C
|
| 6 |
+
ATOM 5 O PRO A 1 5.716 4.817 7.382 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG PRO A 1 5.883 6.863 10.629 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD PRO A 1 6.958 5.814 10.576 1.00 0.00 C
|
| 9 |
+
ATOM 8 N LEU A 2 3.750 3.875 7.744 1.00 0.00 N
|
| 10 |
+
ATOM 9 CA LEU A 2 3.409 3.560 6.361 1.00 0.00 C
|
| 11 |
+
ATOM 10 C LEU A 2 2.812 4.776 5.659 1.00 0.00 C
|
| 12 |
+
ATOM 11 CB LEU A 2 2.426 2.388 6.303 1.00 0.00 C
|
| 13 |
+
ATOM 12 O LEU A 2 2.122 5.583 6.285 1.00 0.00 O
|
| 14 |
+
ATOM 13 CG LEU A 2 2.913 1.066 6.896 1.00 0.00 C
|
| 15 |
+
ATOM 14 CD1 LEU A 2 1.770 0.056 6.950 1.00 0.00 C
|
| 16 |
+
ATOM 15 CD2 LEU A 2 4.082 0.515 6.088 1.00 0.00 C
|
| 17 |
+
ATOM 16 N ILE A 3 3.100 4.921 4.493 1.00 0.00 N
|
| 18 |
+
ATOM 17 CA ILE A 3 2.633 6.065 3.717 1.00 0.00 C
|
| 19 |
+
ATOM 18 C ILE A 3 1.179 5.849 3.305 1.00 0.00 C
|
| 20 |
+
ATOM 19 CB ILE A 3 3.515 6.300 2.470 1.00 0.00 C
|
| 21 |
+
ATOM 20 O ILE A 3 0.841 4.823 2.710 1.00 0.00 O
|
| 22 |
+
ATOM 21 CG1 ILE A 3 4.952 6.632 2.888 1.00 0.00 C
|
| 23 |
+
ATOM 22 CG2 ILE A 3 2.929 7.411 1.596 1.00 0.00 C
|
| 24 |
+
ATOM 23 CD1 ILE A 3 5.932 6.711 1.725 1.00 0.00 C
|
| 25 |
+
ATOM 24 N VAL A 4 0.328 6.809 3.488 1.00 0.00 N
|
| 26 |
+
ATOM 25 CA VAL A 4 -1.086 6.780 3.132 1.00 0.00 C
|
| 27 |
+
ATOM 26 C VAL A 4 -1.330 7.663 1.911 1.00 0.00 C
|
| 28 |
+
ATOM 27 CB VAL A 4 -1.978 7.238 4.307 1.00 0.00 C
|
| 29 |
+
ATOM 28 O VAL A 4 -0.821 8.784 1.836 1.00 0.00 O
|
| 30 |
+
ATOM 29 CG1 VAL A 4 -3.444 7.298 3.882 1.00 0.00 C
|
| 31 |
+
ATOM 30 CG2 VAL A 4 -1.803 6.305 5.505 1.00 0.00 C
|
| 32 |
+
ATOM 31 N PRO A 5 -1.987 7.228 0.990 1.00 0.00 N
|
| 33 |
+
ATOM 32 CA PRO A 5 -2.782 5.999 0.926 1.00 0.00 C
|
| 34 |
+
ATOM 33 C PRO A 5 -1.918 4.742 0.849 1.00 0.00 C
|
| 35 |
+
ATOM 34 CB PRO A 5 -3.603 6.177 -0.353 1.00 0.00 C
|
| 36 |
+
ATOM 35 O PRO A 5 -0.813 4.780 0.303 1.00 0.00 O
|
| 37 |
+
ATOM 36 CG PRO A 5 -2.749 7.022 -1.241 1.00 0.00 C
|
| 38 |
+
ATOM 37 CD PRO A 5 -1.973 7.982 -0.386 1.00 0.00 C
|
| 39 |
+
ATOM 38 N TYR A 6 -2.346 3.762 1.427 1.00 0.00 N
|
| 40 |
+
ATOM 39 CA TYR A 6 -1.655 2.480 1.512 1.00 0.00 C
|
| 41 |
+
ATOM 40 C TYR A 6 -2.515 1.359 0.942 1.00 0.00 C
|
| 42 |
+
ATOM 41 CB TYR A 6 -1.281 2.165 2.962 1.00 0.00 C
|
| 43 |
+
ATOM 42 O TYR A 6 -3.731 1.335 1.146 1.00 0.00 O
|
| 44 |
+
ATOM 43 CG TYR A 6 -0.464 0.905 3.119 1.00 0.00 C
|
| 45 |
+
ATOM 44 CD1 TYR A 6 0.895 0.891 2.814 1.00 0.00 C
|
| 46 |
+
ATOM 45 CD2 TYR A 6 -1.049 -0.273 3.571 1.00 0.00 C
|
| 47 |
+
ATOM 46 CE1 TYR A 6 1.652 -0.268 2.955 1.00 0.00 C
|
| 48 |
+
ATOM 47 CE2 TYR A 6 -0.302 -1.437 3.715 1.00 0.00 C
|
| 49 |
+
ATOM 48 OH TYR A 6 1.789 -2.575 3.547 1.00 0.00 O
|
| 50 |
+
ATOM 49 CZ TYR A 6 1.045 -1.425 3.406 1.00 0.00 C
|
| 51 |
+
ATOM 50 N ASN A 7 -1.939 0.495 0.274 1.00 0.00 N
|
| 52 |
+
ATOM 51 CA ASN A 7 -2.592 -0.708 -0.230 1.00 0.00 C
|
| 53 |
+
ATOM 52 C ASN A 7 -2.008 -1.969 0.402 1.00 0.00 C
|
| 54 |
+
ATOM 53 CB ASN A 7 -2.485 -0.779 -1.754 1.00 0.00 C
|
| 55 |
+
ATOM 54 O ASN A 7 -0.826 -2.268 0.223 1.00 0.00 O
|
| 56 |
+
ATOM 55 CG ASN A 7 -3.330 0.271 -2.448 1.00 0.00 C
|
| 57 |
+
ATOM 56 ND2 ASN A 7 -2.781 0.877 -3.495 1.00 0.00 N
|
| 58 |
+
ATOM 57 OD1 ASN A 7 -4.466 0.535 -2.047 1.00 0.00 O
|
| 59 |
+
ATOM 58 N LEU A 8 -2.796 -2.630 1.158 1.00 0.00 N
|
| 60 |
+
ATOM 59 CA LEU A 8 -2.413 -3.932 1.694 1.00 0.00 C
|
| 61 |
+
ATOM 60 C LEU A 8 -2.781 -5.049 0.724 1.00 0.00 C
|
| 62 |
+
ATOM 61 CB LEU A 8 -3.086 -4.174 3.047 1.00 0.00 C
|
| 63 |
+
ATOM 62 O LEU A 8 -3.963 -5.309 0.490 1.00 0.00 O
|
| 64 |
+
ATOM 63 CG LEU A 8 -2.779 -5.508 3.729 1.00 0.00 C
|
| 65 |
+
ATOM 64 CD1 LEU A 8 -1.305 -5.579 4.114 1.00 0.00 C
|
| 66 |
+
ATOM 65 CD2 LEU A 8 -3.668 -5.701 4.953 1.00 0.00 C
|
| 67 |
+
ATOM 66 N PRO A 9 -1.730 -5.636 0.095 1.00 0.00 N
|
| 68 |
+
ATOM 67 CA PRO A 9 -2.067 -6.749 -0.794 1.00 0.00 C
|
| 69 |
+
ATOM 68 C PRO A 9 -2.673 -7.936 -0.049 1.00 0.00 C
|
| 70 |
+
ATOM 69 CB PRO A 9 -0.719 -7.124 -1.415 1.00 0.00 C
|
| 71 |
+
ATOM 70 O PRO A 9 -2.251 -8.251 1.067 1.00 0.00 O
|
| 72 |
+
ATOM 71 CG PRO A 9 0.170 -5.957 -1.131 1.00 0.00 C
|
| 73 |
+
ATOM 72 CD PRO A 9 -0.333 -5.262 0.101 1.00 0.00 C
|
| 74 |
+
ATOM 73 N LEU A 10 -3.668 -8.522 -0.543 1.00 0.00 N
|
| 75 |
+
ATOM 74 CA LEU A 10 -4.332 -9.735 -0.077 1.00 0.00 C
|
| 76 |
+
ATOM 75 C LEU A 10 -4.277 -10.826 -1.141 1.00 0.00 C
|
| 77 |
+
ATOM 76 CB LEU A 10 -5.788 -9.441 0.294 1.00 0.00 C
|
| 78 |
+
ATOM 77 O LEU A 10 -5.285 -11.123 -1.786 1.00 0.00 O
|
| 79 |
+
ATOM 78 CG LEU A 10 -6.012 -8.375 1.366 1.00 0.00 C
|
| 80 |
+
ATOM 79 CD1 LEU A 10 -7.469 -7.924 1.368 1.00 0.00 C
|
| 81 |
+
ATOM 80 CD2 LEU A 10 -5.609 -8.902 2.738 1.00 0.00 C
|
| 82 |
+
ATOM 81 N PRO A 11 -2.966 -11.421 -1.252 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA PRO A 11 -2.801 -12.428 -2.303 1.00 0.00 C
|
| 84 |
+
ATOM 83 C PRO A 11 -3.713 -13.637 -2.109 1.00 0.00 C
|
| 85 |
+
ATOM 84 CB PRO A 11 -1.329 -12.828 -2.180 1.00 0.00 C
|
| 86 |
+
ATOM 85 O PRO A 11 -3.809 -14.171 -1.000 1.00 0.00 O
|
| 87 |
+
ATOM 86 CG PRO A 11 -0.965 -12.516 -0.764 1.00 0.00 C
|
| 88 |
+
ATOM 87 CD PRO A 11 -1.825 -11.381 -0.290 1.00 0.00 C
|
| 89 |
+
ATOM 88 N GLY A 12 -4.586 -13.985 -3.125 1.00 0.00 N
|
| 90 |
+
ATOM 89 CA GLY A 12 -5.559 -15.064 -3.060 1.00 0.00 C
|
| 91 |
+
ATOM 90 C GLY A 12 -6.926 -14.608 -2.588 1.00 0.00 C
|
| 92 |
+
ATOM 91 O GLY A 12 -7.842 -15.419 -2.443 1.00 0.00 O
|
| 93 |
+
ATOM 92 N GLY A 13 -7.016 -13.307 -2.259 1.00 0.00 N
|
| 94 |
+
ATOM 93 CA GLY A 13 -8.302 -12.785 -1.821 1.00 0.00 C
|
| 95 |
+
ATOM 94 C GLY A 13 -8.547 -12.975 -0.336 1.00 0.00 C
|
| 96 |
+
ATOM 95 O GLY A 13 -7.682 -13.481 0.383 1.00 0.00 O
|
| 97 |
+
ATOM 96 N VAL A 14 -9.648 -12.465 0.103 1.00 0.00 N
|
| 98 |
+
ATOM 97 CA VAL A 14 -9.977 -12.691 1.507 1.00 0.00 C
|
| 99 |
+
ATOM 98 C VAL A 14 -10.691 -14.032 1.659 1.00 0.00 C
|
| 100 |
+
ATOM 99 CB VAL A 14 -10.854 -11.553 2.074 1.00 0.00 C
|
| 101 |
+
ATOM 100 O VAL A 14 -11.344 -14.505 0.727 1.00 0.00 O
|
| 102 |
+
ATOM 101 CG1 VAL A 14 -10.123 -10.214 1.991 1.00 0.00 C
|
| 103 |
+
ATOM 102 CG2 VAL A 14 -12.187 -11.485 1.330 1.00 0.00 C
|
| 104 |
+
ATOM 103 N VAL A 15 -10.541 -14.637 2.814 1.00 0.00 N
|
| 105 |
+
ATOM 104 CA VAL A 15 -11.168 -15.917 3.125 1.00 0.00 C
|
| 106 |
+
ATOM 105 C VAL A 15 -11.704 -15.897 4.555 1.00 0.00 C
|
| 107 |
+
ATOM 106 CB VAL A 15 -10.180 -17.091 2.942 1.00 0.00 C
|
| 108 |
+
ATOM 107 O VAL A 15 -11.221 -15.133 5.395 1.00 0.00 O
|
| 109 |
+
ATOM 108 CG1 VAL A 15 -9.751 -17.214 1.481 1.00 0.00 C
|
| 110 |
+
ATOM 109 CG2 VAL A 15 -8.962 -16.909 3.846 1.00 0.00 C
|
| 111 |
+
ATOM 110 N PRO A 16 -12.752 -16.723 4.783 1.00 0.00 N
|
| 112 |
+
ATOM 111 CA PRO A 16 -13.242 -16.806 6.161 1.00 0.00 C
|
| 113 |
+
ATOM 112 C PRO A 16 -12.135 -17.128 7.163 1.00 0.00 C
|
| 114 |
+
ATOM 113 CB PRO A 16 -14.270 -17.940 6.102 1.00 0.00 C
|
| 115 |
+
ATOM 114 O PRO A 16 -11.238 -17.920 6.864 1.00 0.00 O
|
| 116 |
+
ATOM 115 CG PRO A 16 -14.800 -17.902 4.705 1.00 0.00 C
|
| 117 |
+
ATOM 116 CD PRO A 16 -13.670 -17.563 3.775 1.00 0.00 C
|
| 118 |
+
ATOM 117 N ARG A 17 -12.203 -16.401 8.314 1.00 0.00 N
|
| 119 |
+
ATOM 118 CA ARG A 17 -11.321 -16.538 9.468 1.00 0.00 C
|
| 120 |
+
ATOM 119 C ARG A 17 -10.062 -15.693 9.297 1.00 0.00 C
|
| 121 |
+
ATOM 120 CB ARG A 17 -10.943 -18.005 9.684 1.00 0.00 C
|
| 122 |
+
ATOM 121 O ARG A 17 -9.156 -15.745 10.132 1.00 0.00 O
|
| 123 |
+
ATOM 122 CG ARG A 17 -12.126 -18.905 10.000 1.00 0.00 C
|
| 124 |
+
ATOM 123 CD ARG A 17 -11.689 -20.339 10.262 1.00 0.00 C
|
| 125 |
+
ATOM 124 NE ARG A 17 -10.830 -20.434 11.440 1.00 0.00 N
|
| 126 |
+
ATOM 125 NH1 ARG A 17 -9.850 -22.432 10.820 1.00 0.00 N
|
| 127 |
+
ATOM 126 NH2 ARG A 17 -9.244 -21.412 12.781 1.00 0.00 N
|
| 128 |
+
ATOM 127 CZ ARG A 17 -9.977 -21.425 11.678 1.00 0.00 C
|
| 129 |
+
ATOM 128 N MET A 18 -10.036 -15.003 8.203 1.00 0.00 N
|
| 130 |
+
ATOM 129 CA MET A 18 -8.990 -13.997 8.049 1.00 0.00 C
|
| 131 |
+
ATOM 130 C MET A 18 -9.267 -12.784 8.930 1.00 0.00 C
|
| 132 |
+
ATOM 131 CB MET A 18 -8.869 -13.565 6.587 1.00 0.00 C
|
| 133 |
+
ATOM 132 O MET A 18 -10.349 -12.197 8.862 1.00 0.00 O
|
| 134 |
+
ATOM 133 CG MET A 18 -7.765 -12.551 6.335 1.00 0.00 C
|
| 135 |
+
ATOM 134 SD MET A 18 -7.667 -12.040 4.576 1.00 0.00 S
|
| 136 |
+
ATOM 135 CE MET A 18 -6.709 -13.422 3.893 1.00 0.00 C
|
| 137 |
+
ATOM 136 N LEU A 19 -8.306 -12.449 9.817 1.00 0.00 N
|
| 138 |
+
ATOM 137 CA LEU A 19 -8.389 -11.254 10.649 1.00 0.00 C
|
| 139 |
+
ATOM 138 C LEU A 19 -7.409 -10.188 10.169 1.00 0.00 C
|
| 140 |
+
ATOM 139 CB LEU A 19 -8.107 -11.601 12.113 1.00 0.00 C
|
| 141 |
+
ATOM 140 O LEU A 19 -6.194 -10.393 10.208 1.00 0.00 O
|
| 142 |
+
ATOM 141 CG LEU A 19 -8.162 -10.440 13.108 1.00 0.00 C
|
| 143 |
+
ATOM 142 CD1 LEU A 19 -9.586 -9.907 13.222 1.00 0.00 C
|
| 144 |
+
ATOM 143 CD2 LEU A 19 -7.638 -10.879 14.471 1.00 0.00 C
|
| 145 |
+
ATOM 144 N ILE A 20 -7.924 -9.057 9.680 1.00 0.00 N
|
| 146 |
+
ATOM 145 CA ILE A 20 -7.137 -7.889 9.298 1.00 0.00 C
|
| 147 |
+
ATOM 146 C ILE A 20 -7.052 -6.918 10.473 1.00 0.00 C
|
| 148 |
+
ATOM 147 CB ILE A 20 -7.735 -7.182 8.062 1.00 0.00 C
|
| 149 |
+
ATOM 148 O ILE A 20 -8.057 -6.640 11.132 1.00 0.00 O
|
| 150 |
+
ATOM 149 CG1 ILE A 20 -7.777 -8.142 6.867 1.00 0.00 C
|
| 151 |
+
ATOM 150 CG2 ILE A 20 -6.939 -5.919 7.723 1.00 0.00 C
|
| 152 |
+
ATOM 151 CD1 ILE A 20 -9.096 -8.887 6.716 1.00 0.00 C
|
| 153 |
+
ATOM 152 N THR A 21 -5.860 -6.409 10.769 1.00 0.00 N
|
| 154 |
+
ATOM 153 CA THR A 21 -5.627 -5.461 11.853 1.00 0.00 C
|
| 155 |
+
ATOM 154 C THR A 21 -4.908 -4.216 11.335 1.00 0.00 C
|
| 156 |
+
ATOM 155 CB THR A 21 -4.803 -6.097 12.986 1.00 0.00 C
|
| 157 |
+
ATOM 156 O THR A 21 -3.878 -4.321 10.668 1.00 0.00 O
|
| 158 |
+
ATOM 157 CG2 THR A 21 -4.621 -5.124 14.147 1.00 0.00 C
|
| 159 |
+
ATOM 158 OG1 THR A 21 -5.479 -7.268 13.461 1.00 0.00 O
|
| 160 |
+
ATOM 159 N ILE A 22 -5.454 -3.081 11.614 1.00 0.00 N
|
| 161 |
+
ATOM 160 CA ILE A 22 -4.931 -1.778 11.216 1.00 0.00 C
|
| 162 |
+
ATOM 161 C ILE A 22 -4.694 -0.917 12.454 1.00 0.00 C
|
| 163 |
+
ATOM 162 CB ILE A 22 -5.887 -1.060 10.238 1.00 0.00 C
|
| 164 |
+
ATOM 163 O ILE A 22 -5.619 -0.669 13.231 1.00 0.00 O
|
| 165 |
+
ATOM 164 CG1 ILE A 22 -6.152 -1.938 9.008 1.00 0.00 C
|
| 166 |
+
ATOM 165 CG2 ILE A 22 -5.317 0.301 9.826 1.00 0.00 C
|
| 167 |
+
ATOM 166 CD1 ILE A 22 -7.396 -1.544 8.224 1.00 0.00 C
|
| 168 |
+
ATOM 167 N LEU A 23 -3.487 -0.475 12.645 1.00 0.00 N
|
| 169 |
+
ATOM 168 CA LEU A 23 -3.108 0.421 13.732 1.00 0.00 C
|
| 170 |
+
ATOM 169 C LEU A 23 -2.683 1.783 13.192 1.00 0.00 C
|
| 171 |
+
ATOM 170 CB LEU A 23 -1.973 -0.190 14.559 1.00 0.00 C
|
| 172 |
+
ATOM 171 O LEU A 23 -1.902 1.861 12.239 1.00 0.00 O
|
| 173 |
+
ATOM 172 CG LEU A 23 -2.254 -1.552 15.193 1.00 0.00 C
|
| 174 |
+
ATOM 173 CD1 LEU A 23 -1.000 -2.086 15.877 1.00 0.00 C
|
| 175 |
+
ATOM 174 CD2 LEU A 23 -3.409 -1.454 16.184 1.00 0.00 C
|
| 176 |
+
ATOM 175 N GLY A 24 -3.168 2.830 13.787 1.00 0.00 N
|
| 177 |
+
ATOM 176 CA GLY A 24 -2.804 4.181 13.395 1.00 0.00 C
|
| 178 |
+
ATOM 177 C GLY A 24 -3.258 5.234 14.389 1.00 0.00 C
|
| 179 |
+
ATOM 178 O GLY A 24 -3.658 4.906 15.508 1.00 0.00 O
|
| 180 |
+
ATOM 179 N THR A 25 -3.097 6.462 14.010 1.00 0.00 N
|
| 181 |
+
ATOM 180 CA THR A 25 -3.538 7.640 14.746 1.00 0.00 C
|
| 182 |
+
ATOM 181 C THR A 25 -4.326 8.582 13.840 1.00 0.00 C
|
| 183 |
+
ATOM 182 CB THR A 25 -2.343 8.395 15.359 1.00 0.00 C
|
| 184 |
+
ATOM 183 O THR A 25 -3.931 8.828 12.698 1.00 0.00 O
|
| 185 |
+
ATOM 184 CG2 THR A 25 -2.814 9.565 16.218 1.00 0.00 C
|
| 186 |
+
ATOM 185 OG1 THR A 25 -1.584 7.494 16.175 1.00 0.00 O
|
| 187 |
+
ATOM 186 N VAL A 26 -5.436 9.019 14.339 1.00 0.00 N
|
| 188 |
+
ATOM 187 CA VAL A 26 -6.208 10.004 13.588 1.00 0.00 C
|
| 189 |
+
ATOM 188 C VAL A 26 -5.493 11.353 13.619 1.00 0.00 C
|
| 190 |
+
ATOM 189 CB VAL A 26 -7.641 10.147 14.146 1.00 0.00 C
|
| 191 |
+
ATOM 190 O VAL A 26 -5.047 11.802 14.678 1.00 0.00 O
|
| 192 |
+
ATOM 191 CG1 VAL A 26 -8.447 11.144 13.316 1.00 0.00 C
|
| 193 |
+
ATOM 192 CG2 VAL A 26 -8.338 8.788 14.180 1.00 0.00 C
|
| 194 |
+
ATOM 193 N LYS A 27 -5.348 11.990 12.441 1.00 0.00 N
|
| 195 |
+
ATOM 194 CA LYS A 27 -4.743 13.316 12.383 1.00 0.00 C
|
| 196 |
+
ATOM 195 C LYS A 27 -5.639 14.358 13.048 1.00 0.00 C
|
| 197 |
+
ATOM 196 CB LYS A 27 -4.461 13.716 10.933 1.00 0.00 C
|
| 198 |
+
ATOM 197 O LYS A 27 -6.853 14.172 13.140 1.00 0.00 O
|
| 199 |
+
ATOM 198 CG LYS A 27 -3.361 12.901 10.270 1.00 0.00 C
|
| 200 |
+
ATOM 199 CD LYS A 27 -3.110 13.361 8.840 1.00 0.00 C
|
| 201 |
+
ATOM 200 CE LYS A 27 -1.959 12.597 8.199 1.00 0.00 C
|
| 202 |
+
ATOM 201 NZ LYS A 27 -1.778 12.967 6.763 1.00 0.00 N
|
| 203 |
+
ATOM 202 N PRO A 28 -4.924 15.480 13.413 1.00 0.00 N
|
| 204 |
+
ATOM 203 CA PRO A 28 -5.755 16.590 13.885 1.00 0.00 C
|
| 205 |
+
ATOM 204 C PRO A 28 -6.636 17.176 12.783 1.00 0.00 C
|
| 206 |
+
ATOM 205 CB PRO A 28 -4.730 17.618 14.369 1.00 0.00 C
|
| 207 |
+
ATOM 206 O PRO A 28 -6.239 17.197 11.616 1.00 0.00 O
|
| 208 |
+
ATOM 207 CG PRO A 28 -3.452 16.854 14.493 1.00 0.00 C
|
| 209 |
+
ATOM 208 CD PRO A 28 -3.487 15.705 13.526 1.00 0.00 C
|
| 210 |
+
ATOM 209 N ASN A 29 -7.854 17.413 12.967 1.00 0.00 N
|
| 211 |
+
ATOM 210 CA ASN A 29 -8.821 18.000 12.046 1.00 0.00 C
|
| 212 |
+
ATOM 211 C ASN A 29 -9.206 17.021 10.940 1.00 0.00 C
|
| 213 |
+
ATOM 212 CB ASN A 29 -8.272 19.294 11.442 1.00 0.00 C
|
| 214 |
+
ATOM 213 O ASN A 29 -9.324 17.409 9.776 1.00 0.00 O
|
| 215 |
+
ATOM 214 CG ASN A 29 -7.892 20.314 12.497 1.00 0.00 C
|
| 216 |
+
ATOM 215 ND2 ASN A 29 -6.726 20.928 12.335 1.00 0.00 N
|
| 217 |
+
ATOM 216 OD1 ASN A 29 -8.639 20.548 13.451 1.00 0.00 O
|
| 218 |
+
ATOM 217 N ALA A 30 -9.283 15.827 11.311 1.00 0.00 N
|
| 219 |
+
ATOM 218 CA ALA A 30 -9.630 14.767 10.366 1.00 0.00 C
|
| 220 |
+
ATOM 219 C ALA A 30 -11.025 14.983 9.788 1.00 0.00 C
|
| 221 |
+
ATOM 220 CB ALA A 30 -9.542 13.402 11.044 1.00 0.00 C
|
| 222 |
+
ATOM 221 O ALA A 30 -11.920 15.481 10.477 1.00 0.00 O
|
| 223 |
+
ATOM 222 N ASN A 31 -11.142 14.679 8.535 1.00 0.00 N
|
| 224 |
+
ATOM 223 CA ASN A 31 -12.420 14.708 7.831 1.00 0.00 C
|
| 225 |
+
ATOM 224 C ASN A 31 -12.956 13.300 7.584 1.00 0.00 C
|
| 226 |
+
ATOM 225 CB ASN A 31 -12.288 15.466 6.509 1.00 0.00 C
|
| 227 |
+
ATOM 226 O ASN A 31 -14.148 13.044 7.764 1.00 0.00 O
|
| 228 |
+
ATOM 227 CG ASN A 31 -13.628 15.738 5.855 1.00 0.00 C
|
| 229 |
+
ATOM 228 ND2 ASN A 31 -13.671 15.647 4.531 1.00 0.00 N
|
| 230 |
+
ATOM 229 OD1 ASN A 31 -14.617 16.028 6.534 1.00 0.00 O
|
| 231 |
+
ATOM 230 N ARG A 32 -12.104 12.417 7.243 1.00 0.00 N
|
| 232 |
+
ATOM 231 CA ARG A 32 -12.582 11.068 6.962 1.00 0.00 C
|
| 233 |
+
ATOM 232 C ARG A 32 -11.444 10.056 7.036 1.00 0.00 C
|
| 234 |
+
ATOM 233 CB ARG A 32 -13.249 11.008 5.586 1.00 0.00 C
|
| 235 |
+
ATOM 234 O ARG A 32 -10.275 10.418 6.888 1.00 0.00 O
|
| 236 |
+
ATOM 235 CG ARG A 32 -12.299 11.282 4.431 1.00 0.00 C
|
| 237 |
+
ATOM 236 CD ARG A 32 -13.024 11.276 3.092 1.00 0.00 C
|
| 238 |
+
ATOM 237 NE ARG A 32 -13.817 12.487 2.903 1.00 0.00 N
|
| 239 |
+
ATOM 238 NH1 ARG A 32 -14.739 11.817 0.893 1.00 0.00 N
|
| 240 |
+
ATOM 239 NH2 ARG A 32 -15.291 13.852 1.791 1.00 0.00 N
|
| 241 |
+
ATOM 240 CZ ARG A 32 -14.614 12.716 1.863 1.00 0.00 C
|
| 242 |
+
ATOM 241 N ILE A 33 -11.748 8.818 7.278 1.00 0.00 N
|
| 243 |
+
ATOM 242 CA ILE A 33 -10.971 7.597 7.105 1.00 0.00 C
|
| 244 |
+
ATOM 243 C ILE A 33 -11.676 6.671 6.116 1.00 0.00 C
|
| 245 |
+
ATOM 244 CB ILE A 33 -10.748 6.872 8.452 1.00 0.00 C
|
| 246 |
+
ATOM 245 O ILE A 33 -12.908 6.608 6.086 1.00 0.00 O
|
| 247 |
+
ATOM 246 CG1 ILE A 33 -10.138 7.832 9.480 1.00 0.00 C
|
| 248 |
+
ATOM 247 CG2 ILE A 33 -9.861 5.638 8.261 1.00 0.00 C
|
| 249 |
+
ATOM 248 CD1 ILE A 33 -10.162 7.306 10.907 1.00 0.00 C
|
| 250 |
+
ATOM 249 N ALA A 34 -10.913 5.944 5.294 1.00 0.00 N
|
| 251 |
+
ATOM 250 CA ALA A 34 -11.550 5.027 4.352 1.00 0.00 C
|
| 252 |
+
ATOM 251 C ALA A 34 -10.763 3.724 4.239 1.00 0.00 C
|
| 253 |
+
ATOM 252 CB ALA A 34 -11.686 5.684 2.980 1.00 0.00 C
|
| 254 |
+
ATOM 253 O ALA A 34 -9.547 3.742 4.032 1.00 0.00 O
|
| 255 |
+
ATOM 254 N LEU A 35 -11.412 2.653 4.412 1.00 0.00 N
|
| 256 |
+
ATOM 255 CA LEU A 35 -10.958 1.305 4.086 1.00 0.00 C
|
| 257 |
+
ATOM 256 C LEU A 35 -11.792 0.710 2.957 1.00 0.00 C
|
| 258 |
+
ATOM 257 CB LEU A 35 -11.031 0.403 5.321 1.00 0.00 C
|
| 259 |
+
ATOM 258 O LEU A 35 -13.021 0.659 3.046 1.00 0.00 O
|
| 260 |
+
ATOM 259 CG LEU A 35 -10.323 0.913 6.576 1.00 0.00 C
|
| 261 |
+
ATOM 260 CD1 LEU A 35 -10.433 -0.111 7.700 1.00 0.00 C
|
| 262 |
+
ATOM 261 CD2 LEU A 35 -8.861 1.229 6.275 1.00 0.00 C
|
| 263 |
+
ATOM 262 N ASP A 36 -11.073 0.266 1.915 1.00 0.00 N
|
| 264 |
+
ATOM 263 CA ASP A 36 -11.743 -0.299 0.747 1.00 0.00 C
|
| 265 |
+
ATOM 264 C ASP A 36 -11.224 -1.703 0.442 1.00 0.00 C
|
| 266 |
+
ATOM 265 CB ASP A 36 -11.555 0.608 -0.471 1.00 0.00 C
|
| 267 |
+
ATOM 266 O ASP A 36 -10.072 -1.869 0.035 1.00 0.00 O
|
| 268 |
+
ATOM 267 CG ASP A 36 -12.360 1.891 -0.384 1.00 0.00 C
|
| 269 |
+
ATOM 268 OD1 ASP A 36 -13.380 1.925 0.339 1.00 0.00 O
|
| 270 |
+
ATOM 269 OD2 ASP A 36 -11.974 2.879 -1.046 1.00 0.00 O
|
| 271 |
+
ATOM 270 N PHE A 37 -12.071 -2.688 0.706 1.00 0.00 N
|
| 272 |
+
ATOM 271 CA PHE A 37 -11.797 -4.032 0.212 1.00 0.00 C
|
| 273 |
+
ATOM 272 C PHE A 37 -12.133 -4.143 -1.271 1.00 0.00 C
|
| 274 |
+
ATOM 273 CB PHE A 37 -12.591 -5.071 1.010 1.00 0.00 C
|
| 275 |
+
ATOM 274 O PHE A 37 -13.302 -4.061 -1.655 1.00 0.00 O
|
| 276 |
+
ATOM 275 CG PHE A 37 -12.103 -5.256 2.420 1.00 0.00 C
|
| 277 |
+
ATOM 276 CD1 PHE A 37 -11.298 -6.339 2.756 1.00 0.00 C
|
| 278 |
+
ATOM 277 CD2 PHE A 37 -12.448 -4.347 3.413 1.00 0.00 C
|
| 279 |
+
ATOM 278 CE1 PHE A 37 -10.844 -6.513 4.061 1.00 0.00 C
|
| 280 |
+
ATOM 279 CE2 PHE A 37 -11.998 -4.515 4.719 1.00 0.00 C
|
| 281 |
+
ATOM 280 CZ PHE A 37 -11.198 -5.599 5.042 1.00 0.00 C
|
| 282 |
+
ATOM 281 N GLN A 38 -11.138 -4.378 -2.071 1.00 0.00 N
|
| 283 |
+
ATOM 282 CA GLN A 38 -11.310 -4.115 -3.496 1.00 0.00 C
|
| 284 |
+
ATOM 283 C GLN A 38 -11.172 -5.397 -4.312 1.00 0.00 C
|
| 285 |
+
ATOM 284 CB GLN A 38 -10.294 -3.076 -3.976 1.00 0.00 C
|
| 286 |
+
ATOM 285 O GLN A 38 -10.297 -6.222 -4.040 1.00 0.00 O
|
| 287 |
+
ATOM 286 CG GLN A 38 -10.499 -1.693 -3.371 1.00 0.00 C
|
| 288 |
+
ATOM 287 CD GLN A 38 -9.490 -0.677 -3.876 1.00 0.00 C
|
| 289 |
+
ATOM 288 NE2 GLN A 38 -9.217 0.340 -3.067 1.00 0.00 N
|
| 290 |
+
ATOM 289 OE1 GLN A 38 -8.959 -0.807 -4.983 1.00 0.00 O
|
| 291 |
+
ATOM 290 N ARG A 39 -11.989 -5.515 -5.220 1.00 0.00 N
|
| 292 |
+
ATOM 291 CA ARG A 39 -11.964 -6.490 -6.305 1.00 0.00 C
|
| 293 |
+
ATOM 292 C ARG A 39 -11.851 -5.799 -7.660 1.00 0.00 C
|
| 294 |
+
ATOM 293 CB ARG A 39 -13.216 -7.369 -6.268 1.00 0.00 C
|
| 295 |
+
ATOM 294 O ARG A 39 -12.847 -5.311 -8.198 1.00 0.00 O
|
| 296 |
+
ATOM 295 CG ARG A 39 -13.233 -8.463 -7.323 1.00 0.00 C
|
| 297 |
+
ATOM 296 CD ARG A 39 -14.608 -9.105 -7.450 1.00 0.00 C
|
| 298 |
+
ATOM 297 NE ARG A 39 -15.545 -8.236 -8.157 1.00 0.00 N
|
| 299 |
+
ATOM 298 NH1 ARG A 39 -17.402 -9.541 -7.724 1.00 0.00 N
|
| 300 |
+
ATOM 299 NH2 ARG A 39 -17.611 -7.607 -8.936 1.00 0.00 N
|
| 301 |
+
ATOM 300 CZ ARG A 39 -16.850 -8.463 -8.271 1.00 0.00 C
|
| 302 |
+
ATOM 301 N GLY A 40 -10.663 -5.845 -8.267 1.00 0.00 N
|
| 303 |
+
ATOM 302 CA GLY A 40 -10.472 -4.988 -9.426 1.00 0.00 C
|
| 304 |
+
ATOM 303 C GLY A 40 -10.889 -3.551 -9.180 1.00 0.00 C
|
| 305 |
+
ATOM 304 O GLY A 40 -10.418 -2.915 -8.236 1.00 0.00 O
|
| 306 |
+
ATOM 305 N ASN A 41 -11.815 -3.062 -9.984 1.00 0.00 N
|
| 307 |
+
ATOM 306 CA ASN A 41 -12.282 -1.684 -9.892 1.00 0.00 C
|
| 308 |
+
ATOM 307 C ASN A 41 -13.460 -1.554 -8.930 1.00 0.00 C
|
| 309 |
+
ATOM 308 CB ASN A 41 -12.665 -1.153 -11.275 1.00 0.00 C
|
| 310 |
+
ATOM 309 O ASN A 41 -13.898 -0.443 -8.626 1.00 0.00 O
|
| 311 |
+
ATOM 310 CG ASN A 41 -11.461 -0.934 -12.170 1.00 0.00 C
|
| 312 |
+
ATOM 311 ND2 ASN A 41 -11.668 -1.034 -13.477 1.00 0.00 N
|
| 313 |
+
ATOM 312 OD1 ASN A 41 -10.353 -0.678 -11.690 1.00 0.00 O
|
| 314 |
+
ATOM 313 N ASP A 42 -13.952 -2.670 -8.494 1.00 0.00 N
|
| 315 |
+
ATOM 314 CA ASP A 42 -15.078 -2.670 -7.566 1.00 0.00 C
|
| 316 |
+
ATOM 315 C ASP A 42 -14.601 -2.530 -6.122 1.00 0.00 C
|
| 317 |
+
ATOM 316 CB ASP A 42 -15.904 -3.949 -7.725 1.00 0.00 C
|
| 318 |
+
ATOM 317 O ASP A 42 -13.444 -2.824 -5.814 1.00 0.00 O
|
| 319 |
+
ATOM 318 CG ASP A 42 -16.616 -4.033 -9.063 1.00 0.00 C
|
| 320 |
+
ATOM 319 OD1 ASP A 42 -16.839 -2.982 -9.702 1.00 0.00 O
|
| 321 |
+
ATOM 320 OD2 ASP A 42 -16.960 -5.159 -9.482 1.00 0.00 O
|
| 322 |
+
ATOM 321 N VAL A 43 -15.425 -2.073 -5.277 1.00 0.00 N
|
| 323 |
+
ATOM 322 CA VAL A 43 -15.229 -2.044 -3.832 1.00 0.00 C
|
| 324 |
+
ATOM 323 C VAL A 43 -16.248 -2.958 -3.155 1.00 0.00 C
|
| 325 |
+
ATOM 324 CB VAL A 43 -15.345 -0.609 -3.271 1.00 0.00 C
|
| 326 |
+
ATOM 325 O VAL A 43 -17.445 -2.665 -3.145 1.00 0.00 O
|
| 327 |
+
ATOM 326 CG1 VAL A 43 -15.148 -0.604 -1.757 1.00 0.00 C
|
| 328 |
+
ATOM 327 CG2 VAL A 43 -14.332 0.311 -3.950 1.00 0.00 C
|
| 329 |
+
ATOM 328 N ALA A 44 -15.750 -4.089 -2.595 1.00 0.00 N
|
| 330 |
+
ATOM 329 CA ALA A 44 -16.620 -5.077 -1.963 1.00 0.00 C
|
| 331 |
+
ATOM 330 C ALA A 44 -17.129 -4.578 -0.614 1.00 0.00 C
|
| 332 |
+
ATOM 331 CB ALA A 44 -15.882 -6.402 -1.792 1.00 0.00 C
|
| 333 |
+
ATOM 332 O ALA A 44 -18.253 -4.888 -0.214 1.00 0.00 O
|
| 334 |
+
ATOM 333 N PHE A 45 -16.342 -3.883 0.075 1.00 0.00 N
|
| 335 |
+
ATOM 334 CA PHE A 45 -16.686 -3.296 1.364 1.00 0.00 C
|
| 336 |
+
ATOM 335 C PHE A 45 -15.963 -1.969 1.566 1.00 0.00 C
|
| 337 |
+
ATOM 336 CB PHE A 45 -16.340 -4.260 2.503 1.00 0.00 C
|
| 338 |
+
ATOM 337 O PHE A 45 -14.732 -1.929 1.620 1.00 0.00 O
|
| 339 |
+
ATOM 338 CG PHE A 45 -16.591 -3.694 3.875 1.00 0.00 C
|
| 340 |
+
ATOM 339 CD1 PHE A 45 -17.600 -2.763 4.084 1.00 0.00 C
|
| 341 |
+
ATOM 340 CD2 PHE A 45 -15.815 -4.094 4.956 1.00 0.00 C
|
| 342 |
+
ATOM 341 CE1 PHE A 45 -17.834 -2.237 5.353 1.00 0.00 C
|
| 343 |
+
ATOM 342 CE2 PHE A 45 -16.043 -3.572 6.226 1.00 0.00 C
|
| 344 |
+
ATOM 343 CZ PHE A 45 -17.051 -2.644 6.423 1.00 0.00 C
|
| 345 |
+
ATOM 344 N HIS A 46 -16.809 -0.974 1.615 1.00 0.00 N
|
| 346 |
+
ATOM 345 CA HIS A 46 -16.358 0.370 1.954 1.00 0.00 C
|
| 347 |
+
ATOM 346 C HIS A 46 -16.698 0.717 3.400 1.00 0.00 C
|
| 348 |
+
ATOM 347 CB HIS A 46 -16.979 1.399 1.008 1.00 0.00 C
|
| 349 |
+
ATOM 348 O HIS A 46 -17.872 0.778 3.769 1.00 0.00 O
|
| 350 |
+
ATOM 349 CG HIS A 46 -16.600 2.811 1.324 1.00 0.00 C
|
| 351 |
+
ATOM 350 CD2 HIS A 46 -17.299 3.808 1.916 1.00 0.00 C
|
| 352 |
+
ATOM 351 ND1 HIS A 46 -15.362 3.336 1.019 1.00 0.00 N
|
| 353 |
+
ATOM 352 CE1 HIS A 46 -15.317 4.597 1.412 1.00 0.00 C
|
| 354 |
+
ATOM 353 NE2 HIS A 46 -16.479 4.909 1.959 1.00 0.00 N
|
| 355 |
+
ATOM 354 N PHE A 47 -15.706 0.928 4.221 1.00 0.00 N
|
| 356 |
+
ATOM 355 CA PHE A 47 -15.809 1.403 5.596 1.00 0.00 C
|
| 357 |
+
ATOM 356 C PHE A 47 -15.274 2.825 5.719 1.00 0.00 C
|
| 358 |
+
ATOM 357 CB PHE A 47 -15.049 0.471 6.546 1.00 0.00 C
|
| 359 |
+
ATOM 358 O PHE A 47 -14.070 3.054 5.584 1.00 0.00 O
|
| 360 |
+
ATOM 359 CG PHE A 47 -15.055 0.930 7.979 1.00 0.00 C
|
| 361 |
+
ATOM 360 CD1 PHE A 47 -16.147 0.677 8.799 1.00 0.00 C
|
| 362 |
+
ATOM 361 CD2 PHE A 47 -13.967 1.613 8.506 1.00 0.00 C
|
| 363 |
+
ATOM 362 CE1 PHE A 47 -16.156 1.100 10.127 1.00 0.00 C
|
| 364 |
+
ATOM 363 CE2 PHE A 47 -13.968 2.039 9.832 1.00 0.00 C
|
| 365 |
+
ATOM 364 CZ PHE A 47 -15.063 1.783 10.640 1.00 0.00 C
|
| 366 |
+
ATOM 365 N ASN A 48 -16.168 3.735 5.995 1.00 0.00 N
|
| 367 |
+
ATOM 366 CA ASN A 48 -15.824 5.143 5.822 1.00 0.00 C
|
| 368 |
+
ATOM 367 C ASN A 48 -16.281 5.981 7.013 1.00 0.00 C
|
| 369 |
+
ATOM 368 CB ASN A 48 -16.428 5.689 4.527 1.00 0.00 C
|
| 370 |
+
ATOM 369 O ASN A 48 -17.343 6.603 6.969 1.00 0.00 O
|
| 371 |
+
ATOM 370 CG ASN A 48 -15.977 7.103 4.221 1.00 0.00 C
|
| 372 |
+
ATOM 371 ND2 ASN A 48 -14.781 7.456 4.681 1.00 0.00 N
|
| 373 |
+
ATOM 372 OD1 ASN A 48 -16.695 7.872 3.578 1.00 0.00 O
|
| 374 |
+
ATOM 373 N PRO A 49 -15.449 6.080 8.132 1.00 0.00 N
|
| 375 |
+
ATOM 374 CA PRO A 49 -15.713 7.056 9.191 1.00 0.00 C
|
| 376 |
+
ATOM 375 C PRO A 49 -15.602 8.499 8.705 1.00 0.00 C
|
| 377 |
+
ATOM 376 CB PRO A 49 -14.633 6.747 10.232 1.00 0.00 C
|
| 378 |
+
ATOM 377 O PRO A 49 -14.568 8.894 8.160 1.00 0.00 O
|
| 379 |
+
ATOM 378 CG PRO A 49 -14.183 5.357 9.914 1.00 0.00 C
|
| 380 |
+
ATOM 379 CD PRO A 49 -14.235 5.168 8.425 1.00 0.00 C
|
| 381 |
+
ATOM 380 N ARG A 50 -16.640 9.187 8.854 1.00 0.00 N
|
| 382 |
+
ATOM 381 CA ARG A 50 -16.742 10.595 8.485 1.00 0.00 C
|
| 383 |
+
ATOM 382 C ARG A 50 -16.921 11.473 9.719 1.00 0.00 C
|
| 384 |
+
ATOM 383 CB ARG A 50 -17.904 10.814 7.513 1.00 0.00 C
|
| 385 |
+
ATOM 384 O ARG A 50 -17.905 11.333 10.449 1.00 0.00 O
|
| 386 |
+
ATOM 385 CG ARG A 50 -17.819 9.971 6.251 1.00 0.00 C
|
| 387 |
+
ATOM 386 CD ARG A 50 -19.021 10.190 5.344 1.00 0.00 C
|
| 388 |
+
ATOM 387 NE ARG A 50 -18.979 9.318 4.173 1.00 0.00 N
|
| 389 |
+
ATOM 388 NH1 ARG A 50 -21.092 9.878 3.425 1.00 0.00 N
|
| 390 |
+
ATOM 389 NH2 ARG A 50 -19.821 8.367 2.259 1.00 0.00 N
|
| 391 |
+
ATOM 390 CZ ARG A 50 -19.963 9.190 3.289 1.00 0.00 C
|
| 392 |
+
ATOM 391 N PHE A 51 -16.041 12.406 9.873 1.00 0.00 N
|
| 393 |
+
ATOM 392 CA PHE A 51 -15.981 13.189 11.101 1.00 0.00 C
|
| 394 |
+
ATOM 393 C PHE A 51 -16.906 14.398 11.020 1.00 0.00 C
|
| 395 |
+
ATOM 394 CB PHE A 51 -14.545 13.646 11.379 1.00 0.00 C
|
| 396 |
+
ATOM 395 O PHE A 51 -17.285 14.966 12.045 1.00 0.00 O
|
| 397 |
+
ATOM 396 CG PHE A 51 -13.617 12.527 11.770 1.00 0.00 C
|
| 398 |
+
ATOM 397 CD1 PHE A 51 -13.158 12.410 13.076 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD2 PHE A 51 -13.203 11.594 10.829 1.00 0.00 C
|
| 400 |
+
ATOM 399 CE1 PHE A 51 -12.300 11.376 13.440 1.00 0.00 C
|
| 401 |
+
ATOM 400 CE2 PHE A 51 -12.344 10.557 11.186 1.00 0.00 C
|
| 402 |
+
ATOM 401 CZ PHE A 51 -11.893 10.451 12.492 1.00 0.00 C
|
| 403 |
+
ATOM 402 N ASN A 52 -17.261 14.780 9.828 1.00 0.00 N
|
| 404 |
+
ATOM 403 CA ASN A 52 -18.129 15.941 9.659 1.00 0.00 C
|
| 405 |
+
ATOM 404 C ASN A 52 -19.013 15.806 8.425 1.00 0.00 C
|
| 406 |
+
ATOM 405 CB ASN A 52 -17.298 17.225 9.579 1.00 0.00 C
|
| 407 |
+
ATOM 406 O ASN A 52 -18.687 16.333 7.360 1.00 0.00 O
|
| 408 |
+
ATOM 407 CG ASN A 52 -18.146 18.477 9.689 1.00 0.00 C
|
| 409 |
+
ATOM 408 ND2 ASN A 52 -17.536 19.629 9.437 1.00 0.00 N
|
| 410 |
+
ATOM 409 OD1 ASN A 52 -19.338 18.408 9.998 1.00 0.00 O
|
| 411 |
+
ATOM 410 N GLU A 53 -19.987 14.892 8.508 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA GLU A 53 -21.026 14.849 7.484 1.00 0.00 C
|
| 413 |
+
ATOM 412 C GLU A 53 -22.275 15.601 7.934 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB GLU A 53 -21.380 13.401 7.138 1.00 0.00 C
|
| 415 |
+
ATOM 414 O GLU A 53 -23.011 15.130 8.805 1.00 0.00 O
|
| 416 |
+
ATOM 415 CG GLU A 53 -22.420 13.269 6.034 1.00 0.00 C
|
| 417 |
+
ATOM 416 CD GLU A 53 -22.757 11.825 5.697 1.00 0.00 C
|
| 418 |
+
ATOM 417 OE1 GLU A 53 -22.209 11.288 4.708 1.00 0.00 O
|
| 419 |
+
ATOM 418 OE2 GLU A 53 -23.578 11.226 6.429 1.00 0.00 O
|
| 420 |
+
ATOM 419 N ASN A 54 -22.636 16.647 7.285 1.00 0.00 N
|
| 421 |
+
ATOM 420 CA ASN A 54 -23.767 17.470 7.701 1.00 0.00 C
|
| 422 |
+
ATOM 421 C ASN A 54 -23.756 17.718 9.207 1.00 0.00 C
|
| 423 |
+
ATOM 422 CB ASN A 54 -25.087 16.822 7.279 1.00 0.00 C
|
| 424 |
+
ATOM 423 O ASN A 54 -24.772 17.529 9.879 1.00 0.00 O
|
| 425 |
+
ATOM 424 CG ASN A 54 -25.208 16.668 5.776 1.00 0.00 C
|
| 426 |
+
ATOM 425 ND2 ASN A 54 -25.793 15.558 5.339 1.00 0.00 N
|
| 427 |
+
ATOM 426 OD1 ASN A 54 -24.777 17.537 5.014 1.00 0.00 O
|
| 428 |
+
ATOM 427 N ASN A 55 -22.668 17.977 9.801 1.00 0.00 N
|
| 429 |
+
ATOM 428 CA ASN A 55 -22.436 18.346 11.195 1.00 0.00 C
|
| 430 |
+
ATOM 429 C ASN A 55 -22.616 17.151 12.126 1.00 0.00 C
|
| 431 |
+
ATOM 430 CB ASN A 55 -23.367 19.487 11.610 1.00 0.00 C
|
| 432 |
+
ATOM 431 O ASN A 55 -22.976 17.317 13.293 1.00 0.00 O
|
| 433 |
+
ATOM 432 CG ASN A 55 -23.058 20.784 10.888 1.00 0.00 C
|
| 434 |
+
ATOM 433 ND2 ASN A 55 -24.078 21.609 10.687 1.00 0.00 N
|
| 435 |
+
ATOM 434 OD1 ASN A 55 -21.910 21.042 10.512 1.00 0.00 O
|
| 436 |
+
ATOM 435 N ARG A 56 -22.453 16.021 11.632 1.00 0.00 N
|
| 437 |
+
ATOM 436 CA ARG A 56 -22.526 14.821 12.461 1.00 0.00 C
|
| 438 |
+
ATOM 437 C ARG A 56 -21.420 13.836 12.096 1.00 0.00 C
|
| 439 |
+
ATOM 438 CB ARG A 56 -23.893 14.151 12.317 1.00 0.00 C
|
| 440 |
+
ATOM 439 O ARG A 56 -20.949 13.817 10.956 1.00 0.00 O
|
| 441 |
+
ATOM 440 CG ARG A 56 -24.183 13.636 10.916 1.00 0.00 C
|
| 442 |
+
ATOM 441 CD ARG A 56 -25.569 13.014 10.820 1.00 0.00 C
|
| 443 |
+
ATOM 442 NE ARG A 56 -25.833 12.491 9.482 1.00 0.00 N
|
| 444 |
+
ATOM 443 NH1 ARG A 56 -27.778 11.392 10.071 1.00 0.00 N
|
| 445 |
+
ATOM 444 NH2 ARG A 56 -27.020 11.311 7.909 1.00 0.00 N
|
| 446 |
+
ATOM 445 CZ ARG A 56 -26.876 11.732 9.157 1.00 0.00 C
|
| 447 |
+
ATOM 446 N ARG A 57 -21.001 13.102 13.053 1.00 0.00 N
|
| 448 |
+
ATOM 447 CA ARG A 57 -20.074 11.996 12.841 1.00 0.00 C
|
| 449 |
+
ATOM 448 C ARG A 57 -20.823 10.705 12.532 1.00 0.00 C
|
| 450 |
+
ATOM 449 CB ARG A 57 -19.179 11.802 14.068 1.00 0.00 C
|
| 451 |
+
ATOM 450 O ARG A 57 -21.785 10.358 13.220 1.00 0.00 O
|
| 452 |
+
ATOM 451 CG ARG A 57 -18.341 13.021 14.419 1.00 0.00 C
|
| 453 |
+
ATOM 452 CD ARG A 57 -17.397 12.742 15.580 1.00 0.00 C
|
| 454 |
+
ATOM 453 NE ARG A 57 -18.128 12.482 16.817 1.00 0.00 N
|
| 455 |
+
ATOM 454 NH1 ARG A 57 -16.239 12.158 18.108 1.00 0.00 N
|
| 456 |
+
ATOM 455 NH2 ARG A 57 -18.321 11.990 19.053 1.00 0.00 N
|
| 457 |
+
ATOM 456 CZ ARG A 57 -17.561 12.211 17.989 1.00 0.00 C
|
| 458 |
+
ATOM 457 N VAL A 58 -20.359 9.989 11.555 1.00 0.00 N
|
| 459 |
+
ATOM 458 CA VAL A 58 -21.042 8.775 11.121 1.00 0.00 C
|
| 460 |
+
ATOM 459 C VAL A 58 -20.056 7.855 10.404 1.00 0.00 C
|
| 461 |
+
ATOM 460 CB VAL A 58 -22.240 9.096 10.198 1.00 0.00 C
|
| 462 |
+
ATOM 461 O VAL A 58 -19.054 8.318 9.853 1.00 0.00 O
|
| 463 |
+
ATOM 462 CG1 VAL A 58 -21.766 9.781 8.918 1.00 0.00 C
|
| 464 |
+
ATOM 463 CG2 VAL A 58 -23.016 7.821 9.871 1.00 0.00 C
|
| 465 |
+
ATOM 464 N ILE A 59 -20.334 6.671 10.472 1.00 0.00 N
|
| 466 |
+
ATOM 465 CA ILE A 59 -19.600 5.717 9.648 1.00 0.00 C
|
| 467 |
+
ATOM 466 C ILE A 59 -20.501 5.206 8.525 1.00 0.00 C
|
| 468 |
+
ATOM 467 CB ILE A 59 -19.069 4.536 10.489 1.00 0.00 C
|
| 469 |
+
ATOM 468 O ILE A 59 -21.589 4.687 8.783 1.00 0.00 O
|
| 470 |
+
ATOM 469 CG1 ILE A 59 -18.115 5.041 11.577 1.00 0.00 C
|
| 471 |
+
ATOM 470 CG2 ILE A 59 -18.378 3.502 9.593 1.00 0.00 C
|
| 472 |
+
ATOM 471 CD1 ILE A 59 -17.761 3.995 12.625 1.00 0.00 C
|
| 473 |
+
ATOM 472 N VAL A 60 -20.013 5.355 7.256 1.00 0.00 N
|
| 474 |
+
ATOM 473 CA VAL A 60 -20.770 4.920 6.088 1.00 0.00 C
|
| 475 |
+
ATOM 474 C VAL A 60 -20.136 3.661 5.500 1.00 0.00 C
|
| 476 |
+
ATOM 475 CB VAL A 60 -20.847 6.029 5.015 1.00 0.00 C
|
| 477 |
+
ATOM 476 O VAL A 60 -18.935 3.637 5.219 1.00 0.00 O
|
| 478 |
+
ATOM 477 CG1 VAL A 60 -21.619 5.543 3.790 1.00 0.00 C
|
| 479 |
+
ATOM 478 CG2 VAL A 60 -21.492 7.286 5.594 1.00 0.00 C
|
| 480 |
+
ATOM 479 N CYS A 61 -20.968 2.652 5.284 1.00 0.00 N
|
| 481 |
+
ATOM 480 CA CYS A 61 -20.551 1.421 4.623 1.00 0.00 C
|
| 482 |
+
ATOM 481 C CYS A 61 -21.331 1.205 3.331 1.00 0.00 C
|
| 483 |
+
ATOM 482 CB CYS A 61 -20.743 0.221 5.551 1.00 0.00 C
|
| 484 |
+
ATOM 483 O CYS A 61 -22.528 1.490 3.268 1.00 0.00 O
|
| 485 |
+
ATOM 484 SG CYS A 61 -19.819 0.343 7.097 1.00 0.00 S
|
| 486 |
+
ATOM 485 N ASN A 62 -20.656 0.763 2.374 1.00 0.00 N
|
| 487 |
+
ATOM 486 CA ASN A 62 -21.289 0.555 1.075 1.00 0.00 C
|
| 488 |
+
ATOM 487 C ASN A 62 -20.483 -0.408 0.208 1.00 0.00 C
|
| 489 |
+
ATOM 488 CB ASN A 62 -21.481 1.889 0.351 1.00 0.00 C
|
| 490 |
+
ATOM 489 O ASN A 62 -19.420 -0.877 0.616 1.00 0.00 O
|
| 491 |
+
ATOM 490 CG ASN A 62 -22.697 1.892 -0.553 1.00 0.00 C
|
| 492 |
+
ATOM 491 ND2 ASN A 62 -23.278 3.069 -0.762 1.00 0.00 N
|
| 493 |
+
ATOM 492 OD1 ASN A 62 -23.112 0.847 -1.061 1.00 0.00 O
|
| 494 |
+
ATOM 493 N THR A 63 -21.016 -0.736 -0.891 1.00 0.00 N
|
| 495 |
+
ATOM 494 CA THR A 63 -20.400 -1.499 -1.971 1.00 0.00 C
|
| 496 |
+
ATOM 495 C THR A 63 -20.491 -0.739 -3.291 1.00 0.00 C
|
| 497 |
+
ATOM 496 CB THR A 63 -21.062 -2.881 -2.124 1.00 0.00 C
|
| 498 |
+
ATOM 497 O THR A 63 -21.524 -0.140 -3.599 1.00 0.00 O
|
| 499 |
+
ATOM 498 CG2 THR A 63 -20.448 -3.659 -3.284 1.00 0.00 C
|
| 500 |
+
ATOM 499 OG1 THR A 63 -20.883 -3.628 -0.915 1.00 0.00 O
|
| 501 |
+
ATOM 500 N LYS A 64 -19.438 -0.789 -3.989 1.00 0.00 N
|
| 502 |
+
ATOM 501 CA LYS A 64 -19.403 -0.153 -5.304 1.00 0.00 C
|
| 503 |
+
ATOM 502 C LYS A 64 -19.160 -1.181 -6.405 1.00 0.00 C
|
| 504 |
+
ATOM 503 CB LYS A 64 -18.322 0.928 -5.348 1.00 0.00 C
|
| 505 |
+
ATOM 504 O LYS A 64 -18.090 -1.791 -6.466 1.00 0.00 O
|
| 506 |
+
ATOM 505 CG LYS A 64 -18.372 1.803 -6.592 1.00 0.00 C
|
| 507 |
+
ATOM 506 CD LYS A 64 -17.279 2.863 -6.575 1.00 0.00 C
|
| 508 |
+
ATOM 507 CE LYS A 64 -17.273 3.683 -7.858 1.00 0.00 C
|
| 509 |
+
ATOM 508 NZ LYS A 64 -16.050 4.534 -7.967 1.00 0.00 N
|
| 510 |
+
ATOM 509 N LEU A 65 -20.075 -1.270 -7.274 1.00 0.00 N
|
| 511 |
+
ATOM 510 CA LEU A 65 -19.979 -2.148 -8.435 1.00 0.00 C
|
| 512 |
+
ATOM 511 C LEU A 65 -20.157 -1.358 -9.729 1.00 0.00 C
|
| 513 |
+
ATOM 512 CB LEU A 65 -21.027 -3.261 -8.355 1.00 0.00 C
|
| 514 |
+
ATOM 513 O LEU A 65 -21.073 -0.540 -9.840 1.00 0.00 O
|
| 515 |
+
ATOM 514 CG LEU A 65 -20.938 -4.189 -7.143 1.00 0.00 C
|
| 516 |
+
ATOM 515 CD1 LEU A 65 -22.136 -5.132 -7.108 1.00 0.00 C
|
| 517 |
+
ATOM 516 CD2 LEU A 65 -19.632 -4.976 -7.167 1.00 0.00 C
|
| 518 |
+
ATOM 517 N ASP A 66 -19.277 -1.640 -10.659 1.00 0.00 N
|
| 519 |
+
ATOM 518 CA ASP A 66 -19.348 -0.985 -11.961 1.00 0.00 C
|
| 520 |
+
ATOM 519 C ASP A 66 -19.503 0.527 -11.807 1.00 0.00 C
|
| 521 |
+
ATOM 520 CB ASP A 66 -20.506 -1.551 -12.785 1.00 0.00 C
|
| 522 |
+
ATOM 521 O ASP A 66 -20.387 1.131 -12.419 1.00 0.00 O
|
| 523 |
+
ATOM 522 CG ASP A 66 -20.316 -3.014 -13.147 1.00 0.00 C
|
| 524 |
+
ATOM 523 OD1 ASP A 66 -19.188 -3.412 -13.508 1.00 0.00 O
|
| 525 |
+
ATOM 524 OD2 ASP A 66 -21.305 -3.776 -13.074 1.00 0.00 O
|
| 526 |
+
ATOM 525 N ASN A 67 -18.834 1.161 -10.939 1.00 0.00 N
|
| 527 |
+
ATOM 526 CA ASN A 67 -18.722 2.593 -10.680 1.00 0.00 C
|
| 528 |
+
ATOM 527 C ASN A 67 -20.011 3.158 -10.093 1.00 0.00 C
|
| 529 |
+
ATOM 528 CB ASN A 67 -18.347 3.343 -11.959 1.00 0.00 C
|
| 530 |
+
ATOM 529 O ASN A 67 -20.261 4.362 -10.176 1.00 0.00 O
|
| 531 |
+
ATOM 530 CG ASN A 67 -16.907 3.108 -12.373 1.00 0.00 C
|
| 532 |
+
ATOM 531 ND2 ASN A 67 -16.644 3.184 -13.673 1.00 0.00 N
|
| 533 |
+
ATOM 532 OD1 ASN A 67 -16.039 2.861 -11.532 1.00 0.00 O
|
| 534 |
+
ATOM 533 N ASN A 68 -20.783 2.253 -9.587 1.00 0.00 N
|
| 535 |
+
ATOM 534 CA ASN A 68 -22.015 2.697 -8.944 1.00 0.00 C
|
| 536 |
+
ATOM 535 C ASN A 68 -22.090 2.229 -7.493 1.00 0.00 C
|
| 537 |
+
ATOM 536 CB ASN A 68 -23.236 2.206 -9.725 1.00 0.00 C
|
| 538 |
+
ATOM 537 O ASN A 68 -22.000 1.031 -7.217 1.00 0.00 O
|
| 539 |
+
ATOM 538 CG ASN A 68 -23.334 2.825 -11.104 1.00 0.00 C
|
| 540 |
+
ATOM 539 ND2 ASN A 68 -23.417 1.982 -12.128 1.00 0.00 N
|
| 541 |
+
ATOM 540 OD1 ASN A 68 -23.335 4.050 -11.251 1.00 0.00 O
|
| 542 |
+
ATOM 541 N TRP A 69 -22.253 3.113 -6.620 1.00 0.00 N
|
| 543 |
+
ATOM 542 CA TRP A 69 -22.474 2.798 -5.214 1.00 0.00 C
|
| 544 |
+
ATOM 543 C TRP A 69 -23.851 2.177 -5.004 1.00 0.00 C
|
| 545 |
+
ATOM 544 CB TRP A 69 -22.330 4.055 -4.351 1.00 0.00 C
|
| 546 |
+
ATOM 545 O TRP A 69 -24.808 2.526 -5.698 1.00 0.00 O
|
| 547 |
+
ATOM 546 CG TRP A 69 -20.921 4.552 -4.228 1.00 0.00 C
|
| 548 |
+
ATOM 547 CD1 TRP A 69 -20.401 5.696 -4.768 1.00 0.00 C
|
| 549 |
+
ATOM 548 CD2 TRP A 69 -19.850 3.917 -3.524 1.00 0.00 C
|
| 550 |
+
ATOM 549 CE2 TRP A 69 -18.707 4.732 -3.678 1.00 0.00 C
|
| 551 |
+
ATOM 550 CE3 TRP A 69 -19.746 2.737 -2.776 1.00 0.00 C
|
| 552 |
+
ATOM 551 NE1 TRP A 69 -19.069 5.810 -4.441 1.00 0.00 N
|
| 553 |
+
ATOM 552 CH2 TRP A 69 -17.399 3.243 -2.384 1.00 0.00 C
|
| 554 |
+
ATOM 553 CZ2 TRP A 69 -17.473 4.403 -3.110 1.00 0.00 C
|
| 555 |
+
ATOM 554 CZ3 TRP A 69 -18.518 2.412 -2.212 1.00 0.00 C
|
| 556 |
+
ATOM 555 N GLY A 70 -23.888 1.302 -4.141 1.00 0.00 N
|
| 557 |
+
ATOM 556 CA GLY A 70 -25.148 0.686 -3.755 1.00 0.00 C
|
| 558 |
+
ATOM 557 C GLY A 70 -25.821 1.384 -2.589 1.00 0.00 C
|
| 559 |
+
ATOM 558 O GLY A 70 -25.620 2.582 -2.376 1.00 0.00 O
|
| 560 |
+
ATOM 559 N ARG A 71 -26.655 0.599 -1.879 1.00 0.00 N
|
| 561 |
+
ATOM 560 CA ARG A 71 -27.341 1.134 -0.707 1.00 0.00 C
|
| 562 |
+
ATOM 561 C ARG A 71 -26.374 1.311 0.459 1.00 0.00 C
|
| 563 |
+
ATOM 562 CB ARG A 71 -28.496 0.218 -0.295 1.00 0.00 C
|
| 564 |
+
ATOM 563 O ARG A 71 -25.704 0.361 0.867 1.00 0.00 O
|
| 565 |
+
ATOM 564 CG ARG A 71 -29.320 0.750 0.866 1.00 0.00 C
|
| 566 |
+
ATOM 565 CD ARG A 71 -30.449 -0.200 1.238 1.00 0.00 C
|
| 567 |
+
ATOM 566 NE ARG A 71 -31.116 0.212 2.470 1.00 0.00 N
|
| 568 |
+
ATOM 567 NH1 ARG A 71 -32.415 -1.690 2.646 1.00 0.00 N
|
| 569 |
+
ATOM 568 NH2 ARG A 71 -32.577 -0.036 4.225 1.00 0.00 N
|
| 570 |
+
ATOM 569 CZ ARG A 71 -32.034 -0.506 3.111 1.00 0.00 C
|
| 571 |
+
ATOM 570 N GLU A 72 -26.392 2.464 1.061 1.00 0.00 N
|
| 572 |
+
ATOM 571 CA GLU A 72 -25.528 2.770 2.196 1.00 0.00 C
|
| 573 |
+
ATOM 572 C GLU A 72 -26.039 2.110 3.474 1.00 0.00 C
|
| 574 |
+
ATOM 573 CB GLU A 72 -25.417 4.284 2.395 1.00 0.00 C
|
| 575 |
+
ATOM 574 O GLU A 72 -27.250 2.004 3.682 1.00 0.00 O
|
| 576 |
+
ATOM 575 CG GLU A 72 -24.690 5.000 1.267 1.00 0.00 C
|
| 577 |
+
ATOM 576 CD GLU A 72 -24.490 6.485 1.528 1.00 0.00 C
|
| 578 |
+
ATOM 577 OE1 GLU A 72 -25.162 7.038 2.428 1.00 0.00 O
|
| 579 |
+
ATOM 578 OE2 GLU A 72 -23.656 7.099 0.826 1.00 0.00 O
|
| 580 |
+
ATOM 579 N GLU A 73 -25.197 1.652 4.252 1.00 0.00 N
|
| 581 |
+
ATOM 580 CA GLU A 73 -25.438 1.323 5.653 1.00 0.00 C
|
| 582 |
+
ATOM 581 C GLU A 73 -24.683 2.271 6.580 1.00 0.00 C
|
| 583 |
+
ATOM 582 CB GLU A 73 -25.040 -0.126 5.943 1.00 0.00 C
|
| 584 |
+
ATOM 583 O GLU A 73 -23.471 2.449 6.441 1.00 0.00 O
|
| 585 |
+
ATOM 584 CG GLU A 73 -25.842 -1.154 5.159 1.00 0.00 C
|
| 586 |
+
ATOM 585 CD GLU A 73 -25.490 -2.589 5.514 1.00 0.00 C
|
| 587 |
+
ATOM 586 OE1 GLU A 73 -24.973 -2.829 6.629 1.00 0.00 O
|
| 588 |
+
ATOM 587 OE2 GLU A 73 -25.730 -3.481 4.670 1.00 0.00 O
|
| 589 |
+
ATOM 588 N ARG A 74 -25.408 2.820 7.547 1.00 0.00 N
|
| 590 |
+
ATOM 589 CA ARG A 74 -24.815 3.862 8.379 1.00 0.00 C
|
| 591 |
+
ATOM 590 C ARG A 74 -24.786 3.441 9.846 1.00 0.00 C
|
| 592 |
+
ATOM 591 CB ARG A 74 -25.586 5.175 8.227 1.00 0.00 C
|
| 593 |
+
ATOM 592 O ARG A 74 -25.765 2.897 10.360 1.00 0.00 O
|
| 594 |
+
ATOM 593 CG ARG A 74 -25.533 5.762 6.825 1.00 0.00 C
|
| 595 |
+
ATOM 594 CD ARG A 74 -26.362 7.034 6.715 1.00 0.00 C
|
| 596 |
+
ATOM 595 NE ARG A 74 -26.237 7.646 5.395 1.00 0.00 N
|
| 597 |
+
ATOM 596 NH1 ARG A 74 -25.069 9.496 6.135 1.00 0.00 N
|
| 598 |
+
ATOM 597 NH2 ARG A 74 -25.571 9.265 3.910 1.00 0.00 N
|
| 599 |
+
ATOM 598 CZ ARG A 74 -25.625 8.801 5.149 1.00 0.00 C
|
| 600 |
+
ATOM 599 N GLN A 75 -23.710 3.698 10.518 1.00 0.00 N
|
| 601 |
+
ATOM 600 CA GLN A 75 -23.451 3.399 11.923 1.00 0.00 C
|
| 602 |
+
ATOM 601 C GLN A 75 -23.197 4.676 12.720 1.00 0.00 C
|
| 603 |
+
ATOM 602 CB GLN A 75 -22.260 2.450 12.059 1.00 0.00 C
|
| 604 |
+
ATOM 603 O GLN A 75 -22.294 5.449 12.392 1.00 0.00 O
|
| 605 |
+
ATOM 604 CG GLN A 75 -21.785 2.259 13.493 1.00 0.00 C
|
| 606 |
+
ATOM 605 CD GLN A 75 -22.836 1.617 14.378 1.00 0.00 C
|
| 607 |
+
ATOM 606 NE2 GLN A 75 -22.591 0.374 14.782 1.00 0.00 N
|
| 608 |
+
ATOM 607 OE1 GLN A 75 -23.858 2.231 14.699 1.00 0.00 O
|
| 609 |
+
ATOM 608 N SER A 76 -24.022 4.826 13.751 1.00 0.00 N
|
| 610 |
+
ATOM 609 CA SER A 76 -23.976 6.088 14.480 1.00 0.00 C
|
| 611 |
+
ATOM 610 C SER A 76 -22.912 6.058 15.571 1.00 0.00 C
|
| 612 |
+
ATOM 611 CB SER A 76 -25.341 6.403 15.096 1.00 0.00 C
|
| 613 |
+
ATOM 612 O SER A 76 -22.428 7.106 16.004 1.00 0.00 O
|
| 614 |
+
ATOM 613 OG SER A 76 -25.770 5.343 15.933 1.00 0.00 O
|
| 615 |
+
ATOM 614 N VAL A 77 -22.551 4.840 16.130 1.00 0.00 N
|
| 616 |
+
ATOM 615 CA VAL A 77 -21.447 4.753 17.080 1.00 0.00 C
|
| 617 |
+
ATOM 616 C VAL A 77 -20.134 5.097 16.381 1.00 0.00 C
|
| 618 |
+
ATOM 617 CB VAL A 77 -21.358 3.349 17.720 1.00 0.00 C
|
| 619 |
+
ATOM 618 O VAL A 77 -19.776 4.475 15.378 1.00 0.00 O
|
| 620 |
+
ATOM 619 CG1 VAL A 77 -20.169 3.264 18.675 1.00 0.00 C
|
| 621 |
+
ATOM 620 CG2 VAL A 77 -22.658 3.013 18.450 1.00 0.00 C
|
| 622 |
+
ATOM 621 N PHE A 78 -19.413 6.005 16.878 1.00 0.00 N
|
| 623 |
+
ATOM 622 CA PHE A 78 -18.243 6.569 16.214 1.00 0.00 C
|
| 624 |
+
ATOM 623 C PHE A 78 -17.034 6.555 17.141 1.00 0.00 C
|
| 625 |
+
ATOM 624 CB PHE A 78 -18.529 8.000 15.745 1.00 0.00 C
|
| 626 |
+
ATOM 625 O PHE A 78 -16.786 7.523 17.862 1.00 0.00 O
|
| 627 |
+
ATOM 626 CG PHE A 78 -17.565 8.501 14.703 1.00 0.00 C
|
| 628 |
+
ATOM 627 CD1 PHE A 78 -17.814 8.298 13.351 1.00 0.00 C
|
| 629 |
+
ATOM 628 CD2 PHE A 78 -16.410 9.175 15.076 1.00 0.00 C
|
| 630 |
+
ATOM 629 CE1 PHE A 78 -16.925 8.760 12.385 1.00 0.00 C
|
| 631 |
+
ATOM 630 CE2 PHE A 78 -15.516 9.641 14.116 1.00 0.00 C
|
| 632 |
+
ATOM 631 CZ PHE A 78 -15.775 9.431 12.770 1.00 0.00 C
|
| 633 |
+
ATOM 632 N PRO A 79 -16.229 5.569 17.138 1.00 0.00 N
|
| 634 |
+
ATOM 633 CA PRO A 79 -15.150 5.373 18.109 1.00 0.00 C
|
| 635 |
+
ATOM 634 C PRO A 79 -13.826 5.981 17.651 1.00 0.00 C
|
| 636 |
+
ATOM 635 CB PRO A 79 -15.043 3.850 18.216 1.00 0.00 C
|
| 637 |
+
ATOM 636 O PRO A 79 -12.757 5.466 17.988 1.00 0.00 O
|
| 638 |
+
ATOM 637 CG PRO A 79 -15.396 3.346 16.854 1.00 0.00 C
|
| 639 |
+
ATOM 638 CD PRO A 79 -16.466 4.230 16.280 1.00 0.00 C
|
| 640 |
+
ATOM 639 N PHE A 80 -13.800 6.987 16.824 1.00 0.00 N
|
| 641 |
+
ATOM 640 CA PHE A 80 -12.598 7.645 16.326 1.00 0.00 C
|
| 642 |
+
ATOM 641 C PHE A 80 -12.497 9.068 16.866 1.00 0.00 C
|
| 643 |
+
ATOM 642 CB PHE A 80 -12.589 7.664 14.794 1.00 0.00 C
|
| 644 |
+
ATOM 643 O PHE A 80 -13.475 9.818 16.839 1.00 0.00 O
|
| 645 |
+
ATOM 644 CG PHE A 80 -12.655 6.297 14.170 1.00 0.00 C
|
| 646 |
+
ATOM 645 CD1 PHE A 80 -11.501 5.544 13.987 1.00 0.00 C
|
| 647 |
+
ATOM 646 CD2 PHE A 80 -13.872 5.763 13.767 1.00 0.00 C
|
| 648 |
+
ATOM 647 CE1 PHE A 80 -11.559 4.278 13.409 1.00 0.00 C
|
| 649 |
+
ATOM 648 CE2 PHE A 80 -13.938 4.498 13.190 1.00 0.00 C
|
| 650 |
+
ATOM 649 CZ PHE A 80 -12.781 3.757 13.011 1.00 0.00 C
|
| 651 |
+
ATOM 650 N GLU A 81 -11.336 9.455 17.356 1.00 0.00 N
|
| 652 |
+
ATOM 651 CA GLU A 81 -11.075 10.792 17.880 1.00 0.00 C
|
| 653 |
+
ATOM 652 C GLU A 81 -9.821 11.396 17.253 1.00 0.00 C
|
| 654 |
+
ATOM 653 CB GLU A 81 -10.934 10.754 19.404 1.00 0.00 C
|
| 655 |
+
ATOM 654 O GLU A 81 -8.770 10.753 17.211 1.00 0.00 O
|
| 656 |
+
ATOM 655 CG GLU A 81 -12.222 10.397 20.131 1.00 0.00 C
|
| 657 |
+
ATOM 656 CD GLU A 81 -12.063 10.341 21.642 1.00 0.00 C
|
| 658 |
+
ATOM 657 OE1 GLU A 81 -11.216 11.083 22.190 1.00 0.00 O
|
| 659 |
+
ATOM 658 OE2 GLU A 81 -12.789 9.549 22.283 1.00 0.00 O
|
| 660 |
+
ATOM 659 N SER A 82 -9.982 12.589 16.877 1.00 0.00 N
|
| 661 |
+
ATOM 660 CA SER A 82 -8.858 13.300 16.276 1.00 0.00 C
|
| 662 |
+
ATOM 661 C SER A 82 -7.655 13.324 17.213 1.00 0.00 C
|
| 663 |
+
ATOM 662 CB SER A 82 -9.260 14.729 15.912 1.00 0.00 C
|
| 664 |
+
ATOM 663 O SER A 82 -7.799 13.580 18.410 1.00 0.00 O
|
| 665 |
+
ATOM 664 OG SER A 82 -10.202 14.733 14.854 1.00 0.00 O
|
| 666 |
+
ATOM 665 N GLY A 83 -6.534 13.036 16.707 1.00 0.00 N
|
| 667 |
+
ATOM 666 CA GLY A 83 -5.288 13.072 17.457 1.00 0.00 C
|
| 668 |
+
ATOM 667 C GLY A 83 -5.056 11.826 18.290 1.00 0.00 C
|
| 669 |
+
ATOM 668 O GLY A 83 -4.046 11.719 18.988 1.00 0.00 O
|
| 670 |
+
ATOM 669 N LYS A 84 -5.957 10.860 18.280 1.00 0.00 N
|
| 671 |
+
ATOM 670 CA LYS A 84 -5.865 9.683 19.138 1.00 0.00 C
|
| 672 |
+
ATOM 671 C LYS A 84 -5.595 8.425 18.318 1.00 0.00 C
|
| 673 |
+
ATOM 672 CB LYS A 84 -7.147 9.511 19.954 1.00 0.00 C
|
| 674 |
+
ATOM 673 O LYS A 84 -5.984 8.342 17.152 1.00 0.00 O
|
| 675 |
+
ATOM 674 CG LYS A 84 -7.469 10.693 20.858 1.00 0.00 C
|
| 676 |
+
ATOM 675 CD LYS A 84 -6.430 10.851 21.961 1.00 0.00 C
|
| 677 |
+
ATOM 676 CE LYS A 84 -6.776 12.004 22.894 1.00 0.00 C
|
| 678 |
+
ATOM 677 NZ LYS A 84 -5.778 12.142 23.997 1.00 0.00 N
|
| 679 |
+
ATOM 678 N PRO A 85 -4.894 7.461 18.939 1.00 0.00 N
|
| 680 |
+
ATOM 679 CA PRO A 85 -4.667 6.190 18.247 1.00 0.00 C
|
| 681 |
+
ATOM 680 C PRO A 85 -5.943 5.366 18.092 1.00 0.00 C
|
| 682 |
+
ATOM 681 CB PRO A 85 -3.660 5.472 19.149 1.00 0.00 C
|
| 683 |
+
ATOM 682 O PRO A 85 -6.906 5.568 18.837 1.00 0.00 O
|
| 684 |
+
ATOM 683 CG PRO A 85 -3.913 6.021 20.517 1.00 0.00 C
|
| 685 |
+
ATOM 684 CD PRO A 85 -4.296 7.467 20.387 1.00 0.00 C
|
| 686 |
+
ATOM 685 N PHE A 86 -5.985 4.534 17.180 1.00 0.00 N
|
| 687 |
+
ATOM 686 CA PHE A 86 -7.059 3.566 16.988 1.00 0.00 C
|
| 688 |
+
ATOM 687 C PHE A 86 -6.498 2.209 16.584 1.00 0.00 C
|
| 689 |
+
ATOM 688 CB PHE A 86 -8.049 4.062 15.930 1.00 0.00 C
|
| 690 |
+
ATOM 689 O PHE A 86 -5.369 2.117 16.096 1.00 0.00 O
|
| 691 |
+
ATOM 690 CG PHE A 86 -7.470 4.131 14.542 1.00 0.00 C
|
| 692 |
+
ATOM 691 CD1 PHE A 86 -6.991 5.332 14.034 1.00 0.00 C
|
| 693 |
+
ATOM 692 CD2 PHE A 86 -7.406 2.995 13.746 1.00 0.00 C
|
| 694 |
+
ATOM 693 CE1 PHE A 86 -6.456 5.400 12.750 1.00 0.00 C
|
| 695 |
+
ATOM 694 CE2 PHE A 86 -6.871 3.055 12.463 1.00 0.00 C
|
| 696 |
+
ATOM 695 CZ PHE A 86 -6.397 4.258 11.966 1.00 0.00 C
|
| 697 |
+
ATOM 696 N LYS A 87 -7.223 1.173 16.824 1.00 0.00 N
|
| 698 |
+
ATOM 697 CA LYS A 87 -7.056 -0.190 16.326 1.00 0.00 C
|
| 699 |
+
ATOM 698 C LYS A 87 -8.327 -0.686 15.643 1.00 0.00 C
|
| 700 |
+
ATOM 699 CB LYS A 87 -6.671 -1.134 17.466 1.00 0.00 C
|
| 701 |
+
ATOM 700 O LYS A 87 -9.369 -0.828 16.288 1.00 0.00 O
|
| 702 |
+
ATOM 701 CG LYS A 87 -6.466 -2.578 17.031 1.00 0.00 C
|
| 703 |
+
ATOM 702 CD LYS A 87 -5.932 -3.435 18.171 1.00 0.00 C
|
| 704 |
+
ATOM 703 CE LYS A 87 -6.998 -3.687 19.229 1.00 0.00 C
|
| 705 |
+
ATOM 704 NZ LYS A 87 -6.570 -4.730 20.209 1.00 0.00 N
|
| 706 |
+
ATOM 705 N ILE A 88 -8.261 -0.870 14.347 1.00 0.00 N
|
| 707 |
+
ATOM 706 CA ILE A 88 -9.368 -1.460 13.601 1.00 0.00 C
|
| 708 |
+
ATOM 707 C ILE A 88 -9.077 -2.933 13.323 1.00 0.00 C
|
| 709 |
+
ATOM 708 CB ILE A 88 -9.621 -0.705 12.277 1.00 0.00 C
|
| 710 |
+
ATOM 709 O ILE A 88 -7.986 -3.280 12.862 1.00 0.00 O
|
| 711 |
+
ATOM 710 CG1 ILE A 88 -9.990 0.757 12.558 1.00 0.00 C
|
| 712 |
+
ATOM 711 CG2 ILE A 88 -10.717 -1.398 11.461 1.00 0.00 C
|
| 713 |
+
ATOM 712 CD1 ILE A 88 -10.006 1.641 11.318 1.00 0.00 C
|
| 714 |
+
ATOM 713 N GLN A 89 -10.037 -3.809 13.566 1.00 0.00 N
|
| 715 |
+
ATOM 714 CA GLN A 89 -10.001 -5.226 13.221 1.00 0.00 C
|
| 716 |
+
ATOM 715 C GLN A 89 -11.189 -5.609 12.344 1.00 0.00 C
|
| 717 |
+
ATOM 716 CB GLN A 89 -9.983 -6.087 14.486 1.00 0.00 C
|
| 718 |
+
ATOM 717 O GLN A 89 -12.333 -5.273 12.657 1.00 0.00 O
|
| 719 |
+
ATOM 718 CG GLN A 89 -8.761 -5.860 15.367 1.00 0.00 C
|
| 720 |
+
ATOM 719 CD GLN A 89 -8.889 -6.519 16.727 1.00 0.00 C
|
| 721 |
+
ATOM 720 NE2 GLN A 89 -8.175 -7.623 16.921 1.00 0.00 N
|
| 722 |
+
ATOM 721 OE1 GLN A 89 -9.621 -6.040 17.598 1.00 0.00 O
|
| 723 |
+
ATOM 722 N VAL A 90 -10.902 -6.252 11.253 1.00 0.00 N
|
| 724 |
+
ATOM 723 CA VAL A 90 -11.934 -6.773 10.364 1.00 0.00 C
|
| 725 |
+
ATOM 724 C VAL A 90 -11.797 -8.289 10.245 1.00 0.00 C
|
| 726 |
+
ATOM 725 CB VAL A 90 -11.862 -6.120 8.965 1.00 0.00 C
|
| 727 |
+
ATOM 726 O VAL A 90 -10.788 -8.790 9.742 1.00 0.00 O
|
| 728 |
+
ATOM 727 CG1 VAL A 90 -13.006 -6.611 8.080 1.00 0.00 C
|
| 729 |
+
ATOM 728 CG2 VAL A 90 -11.890 -4.598 9.085 1.00 0.00 C
|
| 730 |
+
ATOM 729 N LEU A 91 -12.759 -8.968 10.753 1.00 0.00 N
|
| 731 |
+
ATOM 730 CA LEU A 91 -12.821 -10.421 10.642 1.00 0.00 C
|
| 732 |
+
ATOM 731 C LEU A 91 -13.717 -10.840 9.482 1.00 0.00 C
|
| 733 |
+
ATOM 732 CB LEU A 91 -13.333 -11.038 11.947 1.00 0.00 C
|
| 734 |
+
ATOM 733 O LEU A 91 -14.865 -10.397 9.386 1.00 0.00 O
|
| 735 |
+
ATOM 734 CG LEU A 91 -13.449 -12.562 11.977 1.00 0.00 C
|
| 736 |
+
ATOM 735 CD1 LEU A 91 -12.077 -13.201 11.790 1.00 0.00 C
|
| 737 |
+
ATOM 736 CD2 LEU A 91 -14.087 -13.024 13.283 1.00 0.00 C
|
| 738 |
+
ATOM 737 N VAL A 92 -13.153 -11.688 8.586 1.00 0.00 N
|
| 739 |
+
ATOM 738 CA VAL A 92 -13.911 -12.193 7.446 1.00 0.00 C
|
| 740 |
+
ATOM 739 C VAL A 92 -14.642 -13.474 7.840 1.00 0.00 C
|
| 741 |
+
ATOM 740 CB VAL A 92 -12.997 -12.454 6.228 1.00 0.00 C
|
| 742 |
+
ATOM 741 O VAL A 92 -14.012 -14.495 8.126 1.00 0.00 O
|
| 743 |
+
ATOM 742 CG1 VAL A 92 -13.816 -12.932 5.031 1.00 0.00 C
|
| 744 |
+
ATOM 743 CG2 VAL A 92 -12.210 -11.193 5.872 1.00 0.00 C
|
| 745 |
+
ATOM 744 N GLU A 93 -15.915 -13.390 7.896 1.00 0.00 N
|
| 746 |
+
ATOM 745 CA GLU A 93 -16.777 -14.544 8.132 1.00 0.00 C
|
| 747 |
+
ATOM 746 C GLU A 93 -17.417 -15.029 6.833 1.00 0.00 C
|
| 748 |
+
ATOM 747 CB GLU A 93 -17.861 -14.204 9.157 1.00 0.00 C
|
| 749 |
+
ATOM 748 O GLU A 93 -17.330 -14.357 5.803 1.00 0.00 O
|
| 750 |
+
ATOM 749 CG GLU A 93 -17.317 -13.876 10.540 1.00 0.00 C
|
| 751 |
+
ATOM 750 CD GLU A 93 -16.916 -15.109 11.335 1.00 0.00 C
|
| 752 |
+
ATOM 751 OE1 GLU A 93 -17.248 -16.239 10.912 1.00 0.00 O
|
| 753 |
+
ATOM 752 OE2 GLU A 93 -16.267 -14.942 12.391 1.00 0.00 O
|
| 754 |
+
ATOM 753 N PRO A 94 -18.003 -16.166 6.831 1.00 0.00 N
|
| 755 |
+
ATOM 754 CA PRO A 94 -18.603 -16.671 5.594 1.00 0.00 C
|
| 756 |
+
ATOM 755 C PRO A 94 -19.680 -15.742 5.038 1.00 0.00 C
|
| 757 |
+
ATOM 756 CB PRO A 94 -19.206 -18.014 6.016 1.00 0.00 C
|
| 758 |
+
ATOM 757 O PRO A 94 -19.842 -15.638 3.819 1.00 0.00 O
|
| 759 |
+
ATOM 758 CG PRO A 94 -18.327 -18.495 7.125 1.00 0.00 C
|
| 760 |
+
ATOM 759 CD PRO A 94 -17.902 -17.310 7.945 1.00 0.00 C
|
| 761 |
+
ATOM 760 N ASP A 95 -20.342 -15.047 5.830 1.00 0.00 N
|
| 762 |
+
ATOM 761 CA ASP A 95 -21.514 -14.317 5.358 1.00 0.00 C
|
| 763 |
+
ATOM 762 C ASP A 95 -21.322 -12.810 5.515 1.00 0.00 C
|
| 764 |
+
ATOM 763 CB ASP A 95 -22.768 -14.769 6.109 1.00 0.00 C
|
| 765 |
+
ATOM 764 O ASP A 95 -22.125 -12.022 5.011 1.00 0.00 O
|
| 766 |
+
ATOM 765 CG ASP A 95 -23.139 -16.215 5.827 1.00 0.00 C
|
| 767 |
+
ATOM 766 OD1 ASP A 95 -23.026 -16.657 4.664 1.00 0.00 O
|
| 768 |
+
ATOM 767 OD2 ASP A 95 -23.551 -16.916 6.776 1.00 0.00 O
|
| 769 |
+
ATOM 768 N HIS A 96 -20.324 -12.341 6.288 1.00 0.00 N
|
| 770 |
+
ATOM 769 CA HIS A 96 -20.198 -10.911 6.552 1.00 0.00 C
|
| 771 |
+
ATOM 770 C HIS A 96 -18.778 -10.553 6.979 1.00 0.00 C
|
| 772 |
+
ATOM 771 CB HIS A 96 -21.194 -10.477 7.628 1.00 0.00 C
|
| 773 |
+
ATOM 772 O HIS A 96 -17.983 -11.436 7.310 1.00 0.00 O
|
| 774 |
+
ATOM 773 CG HIS A 96 -21.018 -11.187 8.932 1.00 0.00 C
|
| 775 |
+
ATOM 774 CD2 HIS A 96 -20.341 -10.836 10.052 1.00 0.00 C
|
| 776 |
+
ATOM 775 ND1 HIS A 96 -21.577 -12.420 9.190 1.00 0.00 N
|
| 777 |
+
ATOM 776 CE1 HIS A 96 -21.251 -12.797 10.415 1.00 0.00 C
|
| 778 |
+
ATOM 777 NE2 HIS A 96 -20.502 -11.853 10.959 1.00 0.00 N
|
| 779 |
+
ATOM 778 N PHE A 97 -18.514 -9.363 6.884 1.00 0.00 N
|
| 780 |
+
ATOM 779 CA PHE A 97 -17.392 -8.753 7.588 1.00 0.00 C
|
| 781 |
+
ATOM 780 C PHE A 97 -17.801 -8.325 8.992 1.00 0.00 C
|
| 782 |
+
ATOM 781 CB PHE A 97 -16.856 -7.549 6.808 1.00 0.00 C
|
| 783 |
+
ATOM 782 O PHE A 97 -18.878 -7.756 9.185 1.00 0.00 O
|
| 784 |
+
ATOM 783 CG PHE A 97 -16.285 -7.903 5.461 1.00 0.00 C
|
| 785 |
+
ATOM 784 CD1 PHE A 97 -15.001 -8.421 5.349 1.00 0.00 C
|
| 786 |
+
ATOM 785 CD2 PHE A 97 -17.034 -7.717 4.305 1.00 0.00 C
|
| 787 |
+
ATOM 786 CE1 PHE A 97 -14.470 -8.750 4.104 1.00 0.00 C
|
| 788 |
+
ATOM 787 CE2 PHE A 97 -16.510 -8.043 3.058 1.00 0.00 C
|
| 789 |
+
ATOM 788 CZ PHE A 97 -15.227 -8.558 2.960 1.00 0.00 C
|
| 790 |
+
ATOM 789 N LYS A 98 -17.000 -8.643 9.949 1.00 0.00 N
|
| 791 |
+
ATOM 790 CA LYS A 98 -17.161 -8.174 11.323 1.00 0.00 C
|
| 792 |
+
ATOM 791 C LYS A 98 -16.089 -7.149 11.683 1.00 0.00 C
|
| 793 |
+
ATOM 792 CB LYS A 98 -17.111 -9.350 12.299 1.00 0.00 C
|
| 794 |
+
ATOM 793 O LYS A 98 -14.893 -7.436 11.595 1.00 0.00 O
|
| 795 |
+
ATOM 794 CG LYS A 98 -17.592 -9.010 13.702 1.00 0.00 C
|
| 796 |
+
ATOM 795 CD LYS A 98 -17.505 -10.214 14.630 1.00 0.00 C
|
| 797 |
+
ATOM 796 CE LYS A 98 -18.626 -11.210 14.363 1.00 0.00 C
|
| 798 |
+
ATOM 797 NZ LYS A 98 -18.524 -12.409 15.248 1.00 0.00 N
|
| 799 |
+
ATOM 798 N VAL A 99 -16.525 -5.996 12.171 1.00 0.00 N
|
| 800 |
+
ATOM 799 CA VAL A 99 -15.603 -4.898 12.447 1.00 0.00 C
|
| 801 |
+
ATOM 800 C VAL A 99 -15.591 -4.597 13.945 1.00 0.00 C
|
| 802 |
+
ATOM 801 CB VAL A 99 -15.979 -3.628 11.651 1.00 0.00 C
|
| 803 |
+
ATOM 802 O VAL A 99 -16.647 -4.436 14.560 1.00 0.00 O
|
| 804 |
+
ATOM 803 CG1 VAL A 99 -14.952 -2.522 11.885 1.00 0.00 C
|
| 805 |
+
ATOM 804 CG2 VAL A 99 -16.097 -3.947 10.162 1.00 0.00 C
|
| 806 |
+
ATOM 805 N ALA A 100 -14.439 -4.504 14.486 1.00 0.00 N
|
| 807 |
+
ATOM 806 CA ALA A 100 -14.184 -4.003 15.834 1.00 0.00 C
|
| 808 |
+
ATOM 807 C ALA A 100 -13.213 -2.827 15.809 1.00 0.00 C
|
| 809 |
+
ATOM 808 CB ALA A 100 -13.641 -5.120 16.723 1.00 0.00 C
|
| 810 |
+
ATOM 809 O ALA A 100 -12.296 -2.789 14.984 1.00 0.00 O
|
| 811 |
+
ATOM 810 N VAL A 101 -13.435 -1.902 16.670 1.00 0.00 N
|
| 812 |
+
ATOM 811 CA VAL A 101 -12.536 -0.767 16.853 1.00 0.00 C
|
| 813 |
+
ATOM 812 C VAL A 101 -12.149 -0.646 18.325 1.00 0.00 C
|
| 814 |
+
ATOM 813 CB VAL A 101 -13.176 0.550 16.359 1.00 0.00 C
|
| 815 |
+
ATOM 814 O VAL A 101 -13.018 -0.620 19.201 1.00 0.00 O
|
| 816 |
+
ATOM 815 CG1 VAL A 101 -12.221 1.724 16.563 1.00 0.00 C
|
| 817 |
+
ATOM 816 CG2 VAL A 101 -13.575 0.431 14.889 1.00 0.00 C
|
| 818 |
+
ATOM 817 N ASN A 102 -10.911 -0.591 18.494 1.00 0.00 N
|
| 819 |
+
ATOM 818 CA ASN A 102 -10.389 -0.528 19.855 1.00 0.00 C
|
| 820 |
+
ATOM 819 C ASN A 102 -10.963 -1.641 20.727 1.00 0.00 C
|
| 821 |
+
ATOM 820 CB ASN A 102 -10.681 0.839 20.479 1.00 0.00 C
|
| 822 |
+
ATOM 821 O ASN A 102 -11.431 -1.386 21.838 1.00 0.00 O
|
| 823 |
+
ATOM 822 CG ASN A 102 -10.041 1.979 19.712 1.00 0.00 C
|
| 824 |
+
ATOM 823 ND2 ASN A 102 -10.667 3.148 19.756 1.00 0.00 N
|
| 825 |
+
ATOM 824 OD1 ASN A 102 -8.992 1.810 19.084 1.00 0.00 O
|
| 826 |
+
ATOM 825 N ASP A 103 -10.934 -2.763 20.217 1.00 0.00 N
|
| 827 |
+
ATOM 826 CA ASP A 103 -11.238 -4.036 20.865 1.00 0.00 C
|
| 828 |
+
ATOM 827 C ASP A 103 -12.711 -4.111 21.263 1.00 0.00 C
|
| 829 |
+
ATOM 828 CB ASP A 103 -10.350 -4.237 22.094 1.00 0.00 C
|
| 830 |
+
ATOM 829 O ASP A 103 -13.086 -4.903 22.130 1.00 0.00 O
|
| 831 |
+
ATOM 830 CG ASP A 103 -8.876 -4.352 21.748 1.00 0.00 C
|
| 832 |
+
ATOM 831 OD1 ASP A 103 -8.538 -4.976 20.720 1.00 0.00 O
|
| 833 |
+
ATOM 832 OD2 ASP A 103 -8.045 -3.814 22.512 1.00 0.00 O
|
| 834 |
+
ATOM 833 N ALA A 104 -13.484 -3.266 20.669 1.00 0.00 N
|
| 835 |
+
ATOM 834 CA ALA A 104 -14.928 -3.311 20.879 1.00 0.00 C
|
| 836 |
+
ATOM 835 C ALA A 104 -15.666 -3.540 19.563 1.00 0.00 C
|
| 837 |
+
ATOM 836 CB ALA A 104 -15.411 -2.021 21.538 1.00 0.00 C
|
| 838 |
+
ATOM 837 O ALA A 104 -15.357 -2.905 18.552 1.00 0.00 O
|
| 839 |
+
ATOM 838 N HIS A 105 -16.613 -4.490 19.584 1.00 0.00 N
|
| 840 |
+
ATOM 839 CA HIS A 105 -17.443 -4.732 18.409 1.00 0.00 C
|
| 841 |
+
ATOM 840 C HIS A 105 -18.139 -3.456 17.952 1.00 0.00 C
|
| 842 |
+
ATOM 841 CB HIS A 105 -18.478 -5.820 18.698 1.00 0.00 C
|
| 843 |
+
ATOM 842 O HIS A 105 -18.696 -2.720 18.771 1.00 0.00 O
|
| 844 |
+
ATOM 843 CG HIS A 105 -19.454 -6.031 17.586 1.00 0.00 C
|
| 845 |
+
ATOM 844 CD2 HIS A 105 -20.771 -5.733 17.491 1.00 0.00 C
|
| 846 |
+
ATOM 845 ND1 HIS A 105 -19.105 -6.621 16.390 1.00 0.00 N
|
| 847 |
+
ATOM 846 CE1 HIS A 105 -20.168 -6.675 15.605 1.00 0.00 C
|
| 848 |
+
ATOM 847 NE2 HIS A 105 -21.193 -6.143 16.250 1.00 0.00 N
|
| 849 |
+
ATOM 848 N LEU A 106 -18.115 -3.183 16.621 1.00 0.00 N
|
| 850 |
+
ATOM 849 CA LEU A 106 -18.724 -1.965 16.100 1.00 0.00 C
|
| 851 |
+
ATOM 850 C LEU A 106 -19.889 -2.293 15.171 1.00 0.00 C
|
| 852 |
+
ATOM 851 CB LEU A 106 -17.685 -1.121 15.356 1.00 0.00 C
|
| 853 |
+
ATOM 852 O LEU A 106 -21.006 -1.814 15.375 1.00 0.00 O
|
| 854 |
+
ATOM 853 CG LEU A 106 -18.179 0.203 14.772 1.00 0.00 C
|
| 855 |
+
ATOM 854 CD1 LEU A 106 -18.626 1.140 15.890 1.00 0.00 C
|
| 856 |
+
ATOM 855 CD2 LEU A 106 -17.090 0.854 13.926 1.00 0.00 C
|
| 857 |
+
ATOM 856 N LEU A 107 -19.672 -3.090 14.121 1.00 0.00 N
|
| 858 |
+
ATOM 857 CA LEU A 107 -20.722 -3.359 13.145 1.00 0.00 C
|
| 859 |
+
ATOM 858 C LEU A 107 -20.419 -4.629 12.357 1.00 0.00 C
|
| 860 |
+
ATOM 859 CB LEU A 107 -20.879 -2.176 12.187 1.00 0.00 C
|
| 861 |
+
ATOM 860 O LEU A 107 -19.317 -5.176 12.454 1.00 0.00 O
|
| 862 |
+
ATOM 861 CG LEU A 107 -19.653 -1.817 11.346 1.00 0.00 C
|
| 863 |
+
ATOM 862 CD1 LEU A 107 -19.566 -2.722 10.122 1.00 0.00 C
|
| 864 |
+
ATOM 863 CD2 LEU A 107 -19.700 -0.350 10.930 1.00 0.00 C
|
| 865 |
+
ATOM 864 N GLN A 108 -21.309 -5.063 11.655 1.00 0.00 N
|
| 866 |
+
ATOM 865 CA GLN A 108 -21.218 -6.134 10.668 1.00 0.00 C
|
| 867 |
+
ATOM 866 C GLN A 108 -21.721 -5.672 9.305 1.00 0.00 C
|
| 868 |
+
ATOM 867 CB GLN A 108 -22.008 -7.360 11.131 1.00 0.00 C
|
| 869 |
+
ATOM 868 O GLN A 108 -22.633 -4.847 9.221 1.00 0.00 O
|
| 870 |
+
ATOM 869 CG GLN A 108 -21.449 -8.014 12.387 1.00 0.00 C
|
| 871 |
+
ATOM 870 CD GLN A 108 -22.314 -9.155 12.891 1.00 0.00 C
|
| 872 |
+
ATOM 871 NE2 GLN A 108 -22.030 -9.624 14.100 1.00 0.00 N
|
| 873 |
+
ATOM 872 OE1 GLN A 108 -23.230 -9.609 12.198 1.00 0.00 O
|
| 874 |
+
ATOM 873 N TYR A 109 -21.127 -6.148 8.282 1.00 0.00 N
|
| 875 |
+
ATOM 874 CA TYR A 109 -21.502 -5.835 6.908 1.00 0.00 C
|
| 876 |
+
ATOM 875 C TYR A 109 -21.610 -7.103 6.068 1.00 0.00 C
|
| 877 |
+
ATOM 876 CB TYR A 109 -20.487 -4.877 6.278 1.00 0.00 C
|
| 878 |
+
ATOM 877 O TYR A 109 -20.602 -7.754 5.783 1.00 0.00 O
|
| 879 |
+
ATOM 878 CG TYR A 109 -20.909 -4.345 4.930 1.00 0.00 C
|
| 880 |
+
ATOM 879 CD1 TYR A 109 -21.819 -3.296 4.827 1.00 0.00 C
|
| 881 |
+
ATOM 880 CD2 TYR A 109 -20.400 -4.891 3.756 1.00 0.00 C
|
| 882 |
+
ATOM 881 CE1 TYR A 109 -22.214 -2.803 3.587 1.00 0.00 C
|
| 883 |
+
ATOM 882 CE2 TYR A 109 -20.786 -4.407 2.511 1.00 0.00 C
|
| 884 |
+
ATOM 883 OH TYR A 109 -22.078 -2.880 1.207 1.00 0.00 O
|
| 885 |
+
ATOM 884 CZ TYR A 109 -21.692 -3.364 2.436 1.00 0.00 C
|
| 886 |
+
ATOM 885 N ASN A 110 -22.788 -7.449 5.652 1.00 0.00 N
|
| 887 |
+
ATOM 886 CA ASN A 110 -22.997 -8.668 4.876 1.00 0.00 C
|
| 888 |
+
ATOM 887 C ASN A 110 -22.311 -8.589 3.515 1.00 0.00 C
|
| 889 |
+
ATOM 888 CB ASN A 110 -24.492 -8.945 4.703 1.00 0.00 C
|
| 890 |
+
ATOM 889 O ASN A 110 -22.309 -7.535 2.876 1.00 0.00 O
|
| 891 |
+
ATOM 890 CG ASN A 110 -25.160 -9.369 5.996 1.00 0.00 C
|
| 892 |
+
ATOM 891 ND2 ASN A 110 -26.442 -9.052 6.132 1.00 0.00 N
|
| 893 |
+
ATOM 892 OD1 ASN A 110 -24.529 -9.974 6.866 1.00 0.00 O
|
| 894 |
+
ATOM 893 N HIS A 111 -21.722 -9.686 3.101 1.00 0.00 N
|
| 895 |
+
ATOM 894 CA HIS A 111 -21.082 -9.721 1.791 1.00 0.00 C
|
| 896 |
+
ATOM 895 C HIS A 111 -22.084 -9.423 0.681 1.00 0.00 C
|
| 897 |
+
ATOM 896 CB HIS A 111 -20.424 -11.082 1.552 1.00 0.00 C
|
| 898 |
+
ATOM 897 O HIS A 111 -23.029 -10.187 0.470 1.00 0.00 O
|
| 899 |
+
ATOM 898 CG HIS A 111 -19.326 -11.394 2.519 1.00 0.00 C
|
| 900 |
+
ATOM 899 CD2 HIS A 111 -19.012 -12.541 3.168 1.00 0.00 C
|
| 901 |
+
ATOM 900 ND1 HIS A 111 -18.397 -10.458 2.918 1.00 0.00 N
|
| 902 |
+
ATOM 901 CE1 HIS A 111 -17.557 -11.018 3.773 1.00 0.00 C
|
| 903 |
+
ATOM 902 NE2 HIS A 111 -17.908 -12.281 3.941 1.00 0.00 N
|
| 904 |
+
ATOM 903 N ARG A 112 -21.874 -8.362 -0.052 1.00 0.00 N
|
| 905 |
+
ATOM 904 CA ARG A 112 -22.637 -8.111 -1.269 1.00 0.00 C
|
| 906 |
+
ATOM 905 C ARG A 112 -21.916 -8.666 -2.493 1.00 0.00 C
|
| 907 |
+
ATOM 906 CB ARG A 112 -22.889 -6.611 -1.445 1.00 0.00 C
|
| 908 |
+
ATOM 907 O ARG A 112 -22.553 -9.009 -3.491 1.00 0.00 O
|
| 909 |
+
ATOM 908 CG ARG A 112 -23.730 -5.994 -0.339 1.00 0.00 C
|
| 910 |
+
ATOM 909 CD ARG A 112 -23.902 -4.494 -0.532 1.00 0.00 C
|
| 911 |
+
ATOM 910 NE ARG A 112 -24.530 -3.869 0.630 1.00 0.00 N
|
| 912 |
+
ATOM 911 NH1 ARG A 112 -24.268 -1.705 -0.134 1.00 0.00 N
|
| 913 |
+
ATOM 912 NH2 ARG A 112 -25.275 -2.098 1.888 1.00 0.00 N
|
| 914 |
+
ATOM 913 CZ ARG A 112 -24.689 -2.559 0.792 1.00 0.00 C
|
| 915 |
+
ATOM 914 N VAL A 113 -20.608 -8.681 -2.371 1.00 0.00 N
|
| 916 |
+
ATOM 915 CA VAL A 113 -19.775 -9.423 -3.312 1.00 0.00 C
|
| 917 |
+
ATOM 916 C VAL A 113 -19.389 -10.772 -2.708 1.00 0.00 C
|
| 918 |
+
ATOM 917 CB VAL A 113 -18.508 -8.627 -3.696 1.00 0.00 C
|
| 919 |
+
ATOM 918 O VAL A 113 -18.640 -10.828 -1.730 1.00 0.00 O
|
| 920 |
+
ATOM 919 CG1 VAL A 113 -17.605 -9.457 -4.608 1.00 0.00 C
|
| 921 |
+
ATOM 920 CG2 VAL A 113 -18.888 -7.311 -4.370 1.00 0.00 C
|
| 922 |
+
ATOM 921 N LYS A 114 -19.856 -11.819 -3.357 1.00 0.00 N
|
| 923 |
+
ATOM 922 CA LYS A 114 -19.792 -13.137 -2.733 1.00 0.00 C
|
| 924 |
+
ATOM 923 C LYS A 114 -18.487 -13.848 -3.081 1.00 0.00 C
|
| 925 |
+
ATOM 924 CB LYS A 114 -20.984 -13.993 -3.162 1.00 0.00 C
|
| 926 |
+
ATOM 925 O LYS A 114 -18.036 -14.727 -2.344 1.00 0.00 O
|
| 927 |
+
ATOM 926 CG LYS A 114 -22.334 -13.428 -2.745 1.00 0.00 C
|
| 928 |
+
ATOM 927 CD LYS A 114 -22.478 -13.384 -1.229 1.00 0.00 C
|
| 929 |
+
ATOM 928 CE LYS A 114 -23.873 -12.941 -0.811 1.00 0.00 C
|
| 930 |
+
ATOM 929 NZ LYS A 114 -23.987 -12.796 0.671 1.00 0.00 N
|
| 931 |
+
ATOM 930 N LYS A 115 -17.960 -13.433 -4.181 1.00 0.00 N
|
| 932 |
+
ATOM 931 CA LYS A 115 -16.690 -14.052 -4.550 1.00 0.00 C
|
| 933 |
+
ATOM 932 C LYS A 115 -15.528 -13.417 -3.790 1.00 0.00 C
|
| 934 |
+
ATOM 933 CB LYS A 115 -16.454 -13.939 -6.056 1.00 0.00 C
|
| 935 |
+
ATOM 934 O LYS A 115 -14.769 -12.627 -4.354 1.00 0.00 O
|
| 936 |
+
ATOM 935 CG LYS A 115 -17.397 -14.790 -6.895 1.00 0.00 C
|
| 937 |
+
ATOM 936 CD LYS A 115 -17.053 -14.709 -8.377 1.00 0.00 C
|
| 938 |
+
ATOM 937 CE LYS A 115 -18.025 -15.521 -9.223 1.00 0.00 C
|
| 939 |
+
ATOM 938 NZ LYS A 115 -17.745 -15.375 -10.683 1.00 0.00 N
|
| 940 |
+
ATOM 939 N LEU A 116 -15.330 -13.924 -2.585 1.00 0.00 N
|
| 941 |
+
ATOM 940 CA LEU A 116 -14.422 -13.301 -1.628 1.00 0.00 C
|
| 942 |
+
ATOM 941 C LEU A 116 -12.971 -13.478 -2.060 1.00 0.00 C
|
| 943 |
+
ATOM 942 CB LEU A 116 -14.626 -13.896 -0.230 1.00 0.00 C
|
| 944 |
+
ATOM 943 O LEU A 116 -12.125 -12.626 -1.775 1.00 0.00 O
|
| 945 |
+
ATOM 944 CG LEU A 116 -15.979 -13.628 0.428 1.00 0.00 C
|
| 946 |
+
ATOM 945 CD1 LEU A 116 -16.025 -14.257 1.818 1.00 0.00 C
|
| 947 |
+
ATOM 946 CD2 LEU A 116 -16.250 -12.130 0.505 1.00 0.00 C
|
| 948 |
+
ATOM 947 N ASN A 117 -12.761 -14.509 -2.787 1.00 0.00 N
|
| 949 |
+
ATOM 948 CA ASN A 117 -11.401 -14.809 -3.226 1.00 0.00 C
|
| 950 |
+
ATOM 949 C ASN A 117 -10.933 -13.835 -4.304 1.00 0.00 C
|
| 951 |
+
ATOM 950 CB ASN A 117 -11.307 -16.249 -3.733 1.00 0.00 C
|
| 952 |
+
ATOM 951 O ASN A 117 -9.766 -13.858 -4.702 1.00 0.00 O
|
| 953 |
+
ATOM 952 CG ASN A 117 -12.191 -16.504 -4.938 1.00 0.00 C
|
| 954 |
+
ATOM 953 ND2 ASN A 117 -11.762 -17.409 -5.809 1.00 0.00 N
|
| 955 |
+
ATOM 954 OD1 ASN A 117 -13.252 -15.890 -5.085 1.00 0.00 O
|
| 956 |
+
ATOM 955 N GLU A 118 -11.785 -12.989 -4.789 1.00 0.00 N
|
| 957 |
+
ATOM 956 CA GLU A 118 -11.423 -11.993 -5.792 1.00 0.00 C
|
| 958 |
+
ATOM 957 C GLU A 118 -11.091 -10.652 -5.144 1.00 0.00 C
|
| 959 |
+
ATOM 958 CB GLU A 118 -12.552 -11.820 -6.811 1.00 0.00 C
|
| 960 |
+
ATOM 959 O GLU A 118 -10.669 -9.714 -5.826 1.00 0.00 O
|
| 961 |
+
ATOM 960 CG GLU A 118 -12.777 -13.040 -7.692 1.00 0.00 C
|
| 962 |
+
ATOM 961 CD GLU A 118 -13.866 -12.836 -8.733 1.00 0.00 C
|
| 963 |
+
ATOM 962 OE1 GLU A 118 -14.492 -11.751 -8.752 1.00 0.00 O
|
| 964 |
+
ATOM 963 OE2 GLU A 118 -14.096 -13.767 -9.536 1.00 0.00 O
|
| 965 |
+
ATOM 964 N ILE A 119 -11.371 -10.546 -3.877 1.00 0.00 N
|
| 966 |
+
ATOM 965 CA ILE A 119 -11.000 -9.334 -3.154 1.00 0.00 C
|
| 967 |
+
ATOM 966 C ILE A 119 -9.506 -9.360 -2.838 1.00 0.00 C
|
| 968 |
+
ATOM 967 CB ILE A 119 -11.820 -9.177 -1.854 1.00 0.00 C
|
| 969 |
+
ATOM 968 O ILE A 119 -9.081 -9.993 -1.868 1.00 0.00 O
|
| 970 |
+
ATOM 969 CG1 ILE A 119 -13.321 -9.216 -2.162 1.00 0.00 C
|
| 971 |
+
ATOM 970 CG2 ILE A 119 -11.443 -7.881 -1.131 1.00 0.00 C
|
| 972 |
+
ATOM 971 CD1 ILE A 119 -14.203 -9.369 -0.930 1.00 0.00 C
|
| 973 |
+
ATOM 972 N SER A 120 -8.703 -8.679 -3.580 1.00 0.00 N
|
| 974 |
+
ATOM 973 CA SER A 120 -7.267 -8.943 -3.588 1.00 0.00 C
|
| 975 |
+
ATOM 974 C SER A 120 -6.491 -7.792 -2.957 1.00 0.00 C
|
| 976 |
+
ATOM 975 CB SER A 120 -6.773 -9.181 -5.015 1.00 0.00 C
|
| 977 |
+
ATOM 976 O SER A 120 -5.266 -7.857 -2.831 1.00 0.00 O
|
| 978 |
+
ATOM 977 OG SER A 120 -7.070 -8.069 -5.842 1.00 0.00 O
|
| 979 |
+
ATOM 978 N LYS A 121 -7.123 -6.745 -2.534 1.00 0.00 N
|
| 980 |
+
ATOM 979 CA LYS A 121 -6.399 -5.633 -1.927 1.00 0.00 C
|
| 981 |
+
ATOM 980 C LYS A 121 -7.289 -4.864 -0.955 1.00 0.00 C
|
| 982 |
+
ATOM 981 CB LYS A 121 -5.863 -4.689 -3.005 1.00 0.00 C
|
| 983 |
+
ATOM 982 O LYS A 121 -8.511 -4.830 -1.116 1.00 0.00 O
|
| 984 |
+
ATOM 983 CG LYS A 121 -6.948 -3.999 -3.819 1.00 0.00 C
|
| 985 |
+
ATOM 984 CD LYS A 121 -6.353 -3.111 -4.904 1.00 0.00 C
|
| 986 |
+
ATOM 985 CE LYS A 121 -7.438 -2.432 -5.730 1.00 0.00 C
|
| 987 |
+
ATOM 986 NZ LYS A 121 -6.860 -1.539 -6.778 1.00 0.00 N
|
| 988 |
+
ATOM 987 N LEU A 122 -6.691 -4.338 0.050 1.00 0.00 N
|
| 989 |
+
ATOM 988 CA LEU A 122 -7.306 -3.407 0.989 1.00 0.00 C
|
| 990 |
+
ATOM 989 C LEU A 122 -6.670 -2.025 0.880 1.00 0.00 C
|
| 991 |
+
ATOM 990 CB LEU A 122 -7.177 -3.929 2.423 1.00 0.00 C
|
| 992 |
+
ATOM 991 O LEU A 122 -5.503 -1.844 1.234 1.00 0.00 O
|
| 993 |
+
ATOM 992 CG LEU A 122 -7.612 -2.973 3.534 1.00 0.00 C
|
| 994 |
+
ATOM 993 CD1 LEU A 122 -9.098 -2.653 3.406 1.00 0.00 C
|
| 995 |
+
ATOM 994 CD2 LEU A 122 -7.304 -3.569 4.904 1.00 0.00 C
|
| 996 |
+
ATOM 995 N GLY A 123 -7.407 -1.072 0.256 1.00 0.00 N
|
| 997 |
+
ATOM 996 CA GLY A 123 -6.987 0.320 0.247 1.00 0.00 C
|
| 998 |
+
ATOM 997 C GLY A 123 -7.268 1.036 1.554 1.00 0.00 C
|
| 999 |
+
ATOM 998 O GLY A 123 -8.386 0.981 2.070 1.00 0.00 O
|
| 1000 |
+
ATOM 999 N ILE A 124 -6.298 1.689 2.128 1.00 0.00 N
|
| 1001 |
+
ATOM 1000 CA ILE A 124 -6.398 2.476 3.352 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 C ILE A 124 -6.058 3.934 3.056 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 CB ILE A 124 -5.473 1.923 4.458 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 O ILE A 124 -4.976 4.235 2.546 1.00 0.00 O
|
| 1005 |
+
ATOM 1004 CG1 ILE A 124 -5.737 0.430 4.679 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 CG2 ILE A 124 -5.655 2.710 5.759 1.00 0.00 C
|
| 1007 |
+
ATOM 1006 CD1 ILE A 124 -4.629 -0.291 5.434 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 N SER A 125 -6.990 4.844 3.306 1.00 0.00 N
|
| 1009 |
+
ATOM 1008 CA SER A 125 -6.764 6.251 2.992 1.00 0.00 C
|
| 1010 |
+
ATOM 1009 C SER A 125 -7.467 7.161 3.993 1.00 0.00 C
|
| 1011 |
+
ATOM 1010 CB SER A 125 -7.247 6.569 1.577 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 O SER A 125 -8.245 6.692 4.827 1.00 0.00 O
|
| 1013 |
+
ATOM 1012 OG SER A 125 -8.649 6.387 1.470 1.00 0.00 O
|
| 1014 |
+
ATOM 1013 N GLY A 126 -7.207 8.368 3.918 1.00 0.00 N
|
| 1015 |
+
ATOM 1014 CA GLY A 126 -7.824 9.376 4.767 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 C GLY A 126 -6.845 10.027 5.726 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 O GLY A 126 -5.632 9.986 5.507 1.00 0.00 O
|
| 1018 |
+
ATOM 1017 N ASP A 127 -7.337 10.675 6.624 1.00 0.00 N
|
| 1019 |
+
ATOM 1018 CA ASP A 127 -6.611 11.578 7.512 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 C ASP A 127 -6.071 10.831 8.731 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 CB ASP A 127 -7.511 12.731 7.960 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 O ASP A 127 -6.460 11.118 9.864 1.00 0.00 O
|
| 1023 |
+
ATOM 1022 CG ASP A 127 -8.072 13.530 6.796 1.00 0.00 C
|
| 1024 |
+
ATOM 1023 OD1 ASP A 127 -7.297 13.938 5.905 1.00 0.00 O
|
| 1025 |
+
ATOM 1024 OD2 ASP A 127 -9.302 13.756 6.772 1.00 0.00 O
|
| 1026 |
+
ATOM 1025 N ILE A 128 -5.045 9.961 8.493 1.00 0.00 N
|
| 1027 |
+
ATOM 1026 CA ILE A 128 -4.476 9.151 9.563 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 C ILE A 128 -2.965 9.035 9.374 1.00 0.00 C
|
| 1029 |
+
ATOM 1028 CB ILE A 128 -5.118 7.747 9.613 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 O ILE A 128 -2.457 9.202 8.262 1.00 0.00 O
|
| 1031 |
+
ATOM 1030 CG1 ILE A 128 -4.856 6.993 8.304 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 CG2 ILE A 128 -6.620 7.850 9.894 1.00 0.00 C
|
| 1033 |
+
ATOM 1032 CD1 ILE A 128 -5.281 5.531 8.335 1.00 0.00 C
|
| 1034 |
+
ATOM 1033 N ASP A 129 -2.268 8.780 10.373 1.00 0.00 N
|
| 1035 |
+
ATOM 1034 CA ASP A 129 -0.914 8.237 10.404 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 C ASP A 129 -0.932 6.729 10.643 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 CB ASP A 129 -0.081 8.931 11.484 1.00 0.00 C
|
| 1038 |
+
ATOM 1037 O ASP A 129 -1.260 6.274 11.741 1.00 0.00 O
|
| 1039 |
+
ATOM 1038 CG ASP A 129 0.089 10.419 11.236 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 OD1 ASP A 129 0.426 10.813 10.099 1.00 0.00 O
|
| 1041 |
+
ATOM 1040 OD2 ASP A 129 -0.112 11.204 12.188 1.00 0.00 O
|
| 1042 |
+
ATOM 1041 N LEU A 130 -0.665 6.053 9.625 1.00 0.00 N
|
| 1043 |
+
ATOM 1042 CA LEU A 130 -0.776 4.598 9.646 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 C LEU A 130 0.483 3.966 10.230 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CB LEU A 130 -1.023 4.058 8.234 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 O LEU A 130 1.582 4.167 9.710 1.00 0.00 O
|
| 1047 |
+
ATOM 1046 CG LEU A 130 -1.241 2.550 8.114 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 CD1 LEU A 130 -2.465 2.125 8.919 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CD2 LEU A 130 -1.391 2.145 6.651 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 N THR A 131 0.343 3.185 11.277 1.00 0.00 N
|
| 1051 |
+
ATOM 1050 CA THR A 131 1.457 2.516 11.942 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 C THR A 131 1.703 1.139 11.332 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 CB THR A 131 1.203 2.374 13.453 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 O THR A 131 2.841 0.790 11.011 1.00 0.00 O
|
| 1055 |
+
ATOM 1054 CG2 THR A 131 2.401 1.744 14.156 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 OG1 THR A 131 0.959 3.670 14.015 1.00 0.00 O
|
| 1057 |
+
ATOM 1056 N SER A 132 0.640 0.368 11.219 1.00 0.00 N
|
| 1058 |
+
ATOM 1057 CA SER A 132 0.763 -0.961 10.629 1.00 0.00 C
|
| 1059 |
+
ATOM 1058 C SER A 132 -0.564 -1.429 10.039 1.00 0.00 C
|
| 1060 |
+
ATOM 1059 CB SER A 132 1.250 -1.969 11.670 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 O SER A 132 -1.628 -0.945 10.430 1.00 0.00 O
|
| 1062 |
+
ATOM 1061 OG SER A 132 0.227 -2.255 12.610 1.00 0.00 O
|
| 1063 |
+
ATOM 1062 N ALA A 133 -0.482 -2.291 9.073 1.00 0.00 N
|
| 1064 |
+
ATOM 1063 CA ALA A 133 -1.584 -3.011 8.441 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 C ALA A 133 -1.189 -4.451 8.124 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 CB ALA A 133 -2.030 -2.293 7.170 1.00 0.00 C
|
| 1067 |
+
ATOM 1066 O ALA A 133 -0.238 -4.690 7.377 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 N SER A 134 -1.945 -5.413 8.785 1.00 0.00 N
|
| 1069 |
+
ATOM 1068 CA SER A 134 -1.557 -6.813 8.644 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 C SER A 134 -2.770 -7.734 8.729 1.00 0.00 C
|
| 1071 |
+
ATOM 1070 CB SER A 134 -0.538 -7.197 9.717 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 O SER A 134 -3.869 -7.291 9.069 1.00 0.00 O
|
| 1073 |
+
ATOM 1072 OG SER A 134 -1.111 -7.108 11.010 1.00 0.00 O
|
| 1074 |
+
ATOM 1073 N TYR A 135 -2.565 -8.983 8.333 1.00 0.00 N
|
| 1075 |
+
ATOM 1074 CA TYR A 135 -3.637 -9.954 8.523 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 C TYR A 135 -3.081 -11.297 8.981 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CB TYR A 135 -4.434 -10.135 7.228 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 O TYR A 135 -1.905 -11.597 8.760 1.00 0.00 O
|
| 1079 |
+
ATOM 1078 CG TYR A 135 -3.602 -10.611 6.063 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 CD1 TYR A 135 -3.024 -9.704 5.176 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 CD2 TYR A 135 -3.391 -11.969 5.845 1.00 0.00 C
|
| 1082 |
+
ATOM 1081 CE1 TYR A 135 -2.257 -10.139 4.100 1.00 0.00 C
|
| 1083 |
+
ATOM 1082 CE2 TYR A 135 -2.626 -12.414 4.773 1.00 0.00 C
|
| 1084 |
+
ATOM 1083 OH TYR A 135 -1.306 -11.930 2.844 1.00 0.00 O
|
| 1085 |
+
ATOM 1084 CZ TYR A 135 -2.064 -11.494 3.907 1.00 0.00 C
|
| 1086 |
+
ATOM 1085 N THR A 136 -3.902 -12.009 9.693 1.00 0.00 N
|
| 1087 |
+
ATOM 1086 CA THR A 136 -3.619 -13.356 10.177 1.00 0.00 C
|
| 1088 |
+
ATOM 1087 C THR A 136 -4.852 -14.246 10.052 1.00 0.00 C
|
| 1089 |
+
ATOM 1088 CB THR A 136 -3.145 -13.334 11.642 1.00 0.00 C
|
| 1090 |
+
ATOM 1089 O THR A 136 -5.975 -13.750 9.953 1.00 0.00 O
|
| 1091 |
+
ATOM 1090 CG2 THR A 136 -4.255 -12.859 12.573 1.00 0.00 C
|
| 1092 |
+
ATOM 1091 OG1 THR A 136 -2.745 -14.656 12.028 1.00 0.00 O
|
| 1093 |
+
ATOM 1092 N MET A 137 -4.634 -15.598 9.995 1.00 0.00 N
|
| 1094 |
+
ATOM 1093 CA MET A 137 -5.730 -16.561 10.060 1.00 0.00 C
|
| 1095 |
+
ATOM 1094 C MET A 137 -6.012 -16.967 11.504 1.00 0.00 C
|
| 1096 |
+
ATOM 1095 CB MET A 137 -5.410 -17.799 9.222 1.00 0.00 C
|
| 1097 |
+
ATOM 1096 O MET A 137 -5.086 -17.272 12.259 1.00 0.00 O
|
| 1098 |
+
ATOM 1097 CG MET A 137 -5.137 -17.493 7.757 1.00 0.00 C
|
| 1099 |
+
ATOM 1098 SD MET A 137 -6.565 -16.693 6.929 1.00 0.00 S
|
| 1100 |
+
ATOM 1099 CE MET A 137 -7.747 -18.070 6.925 1.00 0.00 C
|
| 1101 |
+
ATOM 1100 N ILE A 138 -7.366 -16.921 11.829 1.00 0.00 N
|
| 1102 |
+
ATOM 1101 CA ILE A 138 -7.652 -17.270 13.217 1.00 0.00 C
|
| 1103 |
+
ATOM 1102 C ILE A 138 -8.644 -18.430 13.263 1.00 0.00 C
|
| 1104 |
+
ATOM 1103 CB ILE A 138 -8.205 -16.059 14.001 1.00 0.00 C
|
| 1105 |
+
ATOM 1104 O ILE A 138 -9.382 -18.663 12.304 1.00 0.00 O
|
| 1106 |
+
ATOM 1105 CG1 ILE A 138 -9.522 -15.577 13.378 1.00 0.00 C
|
| 1107 |
+
ATOM 1106 CG2 ILE A 138 -7.174 -14.928 14.047 1.00 0.00 C
|
| 1108 |
+
ATOM 1107 CD1 ILE A 138 -10.284 -14.580 14.240 1.00 0.00 C
|
| 1109 |
+
ATOM 1108 OXT ILE A 138 -8.203 -18.665 14.368 1.00 0.00 O
|
| 1110 |
+
TER 1109 ILE A 138
|
| 1111 |
+
END
|
6qlu/6qlu_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qlu/6qlu_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,84 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6qlu_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 4.178 -1.122 0.119 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 4.110 -1.370 -1.234 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 5.075 -2.138 -1.883 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 6.213 -2.429 0.208 1.00 0.00 C
|
| 6 |
+
HETATM 5 C5 UNL 1 -1.018 0.916 0.609 1.00 0.00 C
|
| 7 |
+
HETATM 6 C6 UNL 1 -6.285 -3.554 -0.747 1.00 0.00 C
|
| 8 |
+
HETATM 7 C7 UNL 1 -5.571 -2.233 -0.697 1.00 0.00 C
|
| 9 |
+
HETATM 8 C8 UNL 1 -4.397 -2.032 -1.393 1.00 0.00 C
|
| 10 |
+
HETATM 9 C9 UNL 1 -3.736 -0.799 -1.345 1.00 0.00 C
|
| 11 |
+
HETATM 10 C10 UNL 1 -6.082 -1.196 0.047 1.00 0.00 C
|
| 12 |
+
HETATM 11 C11 UNL 1 -5.419 0.021 0.087 1.00 0.00 C
|
| 13 |
+
HETATM 12 C12 UNL 1 -4.248 0.239 -0.600 1.00 0.00 C
|
| 14 |
+
HETATM 13 C13 UNL 1 -2.179 1.893 0.771 1.00 0.00 C
|
| 15 |
+
HETATM 14 C14 UNL 1 -0.811 3.718 0.249 1.00 0.00 C
|
| 16 |
+
HETATM 15 C15 UNL 1 -1.324 4.320 -1.041 1.00 0.00 C
|
| 17 |
+
HETATM 16 C16 UNL 1 0.369 2.792 0.014 1.00 0.00 C
|
| 18 |
+
HETATM 17 C17 UNL 1 0.206 1.657 1.031 1.00 0.00 C
|
| 19 |
+
HETATM 18 C18 UNL 1 2.071 0.260 0.170 1.00 0.00 C
|
| 20 |
+
HETATM 19 C19 UNL 1 3.165 -0.319 0.783 1.00 0.00 C
|
| 21 |
+
HETATM 20 C20 UNL 1 6.128 -2.665 -1.146 1.00 0.00 C
|
| 22 |
+
HETATM 21 C21 UNL 1 5.237 -1.665 0.801 1.00 0.00 C
|
| 23 |
+
HETATM 22 C22 UNL 1 7.350 -3.005 0.976 1.00 0.00 C
|
| 24 |
+
HETATM 23 F1 UNL 1 7.065 -3.416 -1.799 1.00 0.00 F
|
| 25 |
+
HETATM 24 N1 UNL 1 1.403 0.900 1.126 1.00 0.00 N
|
| 26 |
+
HETATM 25 N2 UNL 1 3.115 -0.004 2.094 1.00 0.00 N
|
| 27 |
+
HETATM 26 N3 UNL 1 2.056 0.726 2.287 1.00 0.00 N
|
| 28 |
+
HETATM 27 O1 UNL 1 -1.775 3.175 1.047 1.00 0.00 O
|
| 29 |
+
HETATM 28 O2 UNL 1 -2.219 5.329 -0.761 1.00 0.00 O
|
| 30 |
+
HETATM 29 O3 UNL 1 0.274 2.228 -1.266 1.00 0.00 O
|
| 31 |
+
HETATM 30 O4 UNL 1 -1.268 -0.242 1.298 1.00 0.00 O
|
| 32 |
+
HETATM 31 S1 UNL 1 -3.374 1.790 -0.565 1.00 0.00 S
|
| 33 |
+
HETATM 32 H1 UNL 1 3.312 -0.979 -1.835 1.00 0.00 H
|
| 34 |
+
HETATM 33 H2 UNL 1 5.011 -2.325 -2.944 1.00 0.00 H
|
| 35 |
+
HETATM 34 H3 UNL 1 -0.920 0.729 -0.496 1.00 0.00 H
|
| 36 |
+
HETATM 35 H4 UNL 1 -6.528 -3.929 0.280 1.00 0.00 H
|
| 37 |
+
HETATM 36 H5 UNL 1 -5.669 -4.325 -1.231 1.00 0.00 H
|
| 38 |
+
HETATM 37 H6 UNL 1 -7.242 -3.436 -1.321 1.00 0.00 H
|
| 39 |
+
HETATM 38 H7 UNL 1 -3.960 -2.821 -1.990 1.00 0.00 H
|
| 40 |
+
HETATM 39 H8 UNL 1 -2.817 -0.675 -1.903 1.00 0.00 H
|
| 41 |
+
HETATM 40 H9 UNL 1 -7.002 -1.364 0.589 1.00 0.00 H
|
| 42 |
+
HETATM 41 H10 UNL 1 -5.825 0.852 0.683 1.00 0.00 H
|
| 43 |
+
HETATM 42 H11 UNL 1 -2.734 1.554 1.698 1.00 0.00 H
|
| 44 |
+
HETATM 43 H12 UNL 1 -0.374 4.591 0.822 1.00 0.00 H
|
| 45 |
+
HETATM 44 H13 UNL 1 -0.433 4.798 -1.526 1.00 0.00 H
|
| 46 |
+
HETATM 45 H14 UNL 1 -1.699 3.568 -1.747 1.00 0.00 H
|
| 47 |
+
HETATM 46 H15 UNL 1 1.339 3.289 0.086 1.00 0.00 H
|
| 48 |
+
HETATM 47 H16 UNL 1 -0.056 2.187 1.985 1.00 0.00 H
|
| 49 |
+
HETATM 48 H17 UNL 1 1.818 0.204 -0.853 1.00 0.00 H
|
| 50 |
+
HETATM 49 H18 UNL 1 5.329 -1.498 1.858 1.00 0.00 H
|
| 51 |
+
HETATM 50 H19 UNL 1 7.078 -3.084 2.044 1.00 0.00 H
|
| 52 |
+
HETATM 51 H20 UNL 1 8.175 -2.235 0.936 1.00 0.00 H
|
| 53 |
+
HETATM 52 H21 UNL 1 7.740 -3.931 0.538 1.00 0.00 H
|
| 54 |
+
HETATM 53 H22 UNL 1 -2.780 5.173 0.030 1.00 0.00 H
|
| 55 |
+
HETATM 54 H23 UNL 1 0.634 2.871 -1.950 1.00 0.00 H
|
| 56 |
+
HETATM 55 H24 UNL 1 -0.708 -0.987 1.015 1.00 0.00 H
|
| 57 |
+
CONECT 1 2 2 19 21
|
| 58 |
+
CONECT 2 3 32
|
| 59 |
+
CONECT 3 20 20 33
|
| 60 |
+
CONECT 4 20 21 21 22
|
| 61 |
+
CONECT 5 13 17 30 34
|
| 62 |
+
CONECT 6 7 35 36 37
|
| 63 |
+
CONECT 7 8 8 10
|
| 64 |
+
CONECT 8 9 38
|
| 65 |
+
CONECT 9 12 12 39
|
| 66 |
+
CONECT 10 11 11 40
|
| 67 |
+
CONECT 11 12 41
|
| 68 |
+
CONECT 12 31
|
| 69 |
+
CONECT 13 27 31 42
|
| 70 |
+
CONECT 14 15 16 27 43
|
| 71 |
+
CONECT 15 28 44 45
|
| 72 |
+
CONECT 16 17 29 46
|
| 73 |
+
CONECT 17 24 47
|
| 74 |
+
CONECT 18 19 19 24 48
|
| 75 |
+
CONECT 19 25
|
| 76 |
+
CONECT 20 23
|
| 77 |
+
CONECT 21 49
|
| 78 |
+
CONECT 22 50 51 52
|
| 79 |
+
CONECT 24 26
|
| 80 |
+
CONECT 25 26 26
|
| 81 |
+
CONECT 28 53
|
| 82 |
+
CONECT 29 54
|
| 83 |
+
CONECT 30 55
|
| 84 |
+
END
|
6qmr/6qmr_ligand.mol2
ADDED
|
@@ -0,0 +1,120 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:16:34 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6qmr_ligand
|
| 7 |
+
51 53 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 5.8690 3.2660 7.6580 C.ar 1 J6T -0.0610
|
| 14 |
+
2 C2 4.8750 4.2710 7.7370 C.ar 1 J6T -0.0263
|
| 15 |
+
3 C3 3.6860 4.0040 8.4350 C.ar 1 J6T -0.0505
|
| 16 |
+
4 C11 -0.2130 2.8920 11.5530 C.ar 1 J6T -0.0391
|
| 17 |
+
5 C12 -1.3940 3.1940 12.2700 C.ar 1 J6T -0.0774
|
| 18 |
+
6 C13 -1.5020 4.4080 12.9630 C.ar 1 J6T -0.0794
|
| 19 |
+
7 C14 -0.4470 5.3440 12.9240 C.ar 1 J6T -0.0671
|
| 20 |
+
8 C15 0.7240 5.0780 12.1790 C.ar 1 J6T -0.0006
|
| 21 |
+
9 C16 1.8780 6.1130 12.2060 C.3 1 J6T 0.0318
|
| 22 |
+
10 C17 2.2720 6.6880 10.8490 C.2 1 J6T 0.0445
|
| 23 |
+
11 C20 5.6990 5.6940 5.8540 C.ar 1 J6T -0.0476
|
| 24 |
+
12 C21 5.9350 6.9490 5.2710 C.ar 1 J6T 0.0070
|
| 25 |
+
13 C22 5.5840 8.1230 5.9690 C.ar 1 J6T -0.0547
|
| 26 |
+
14 C23 4.9540 8.0630 7.2240 C.ar 1 J6T -0.0675
|
| 27 |
+
15 C24 4.7100 6.7920 7.7680 C.ar 1 J6T -0.0610
|
| 28 |
+
16 C25 6.6000 6.9880 3.8750 C.3 1 J6T 0.0328
|
| 29 |
+
17 C27 5.4710 7.1050 2.8000 C.3 1 J6T 0.0965
|
| 30 |
+
18 C4 3.4880 2.7610 9.0710 C.ar 1 J6T -0.0126
|
| 31 |
+
19 C5 4.4780 1.7610 8.9650 C.ar 1 J6T -0.0576
|
| 32 |
+
20 C6 5.6770 2.0050 8.2620 C.ar 1 J6T -0.0677
|
| 33 |
+
21 C7 5.0950 5.6070 7.1110 C.ar 1 J6T -0.0262
|
| 34 |
+
22 C8 2.1690 2.4890 9.8050 C.3 1 J6T 0.1027
|
| 35 |
+
23 O9 2.0350 3.5410 10.7830 O.3 1 J6T -0.3090
|
| 36 |
+
24 C10 0.8510 3.8200 11.4990 C.ar 1 J6T 0.0972
|
| 37 |
+
25 O18 1.5180 6.3630 9.7820 O.co2 1 J6T -0.5667
|
| 38 |
+
26 O19 3.2340 7.4470 10.7290 O.co2 1 J6T -0.5667
|
| 39 |
+
27 N26 7.6400 8.0530 3.7110 N.4 1 J6T 0.2346
|
| 40 |
+
28 O28 5.1140 8.5020 2.6560 O.3 1 J6T -0.3873
|
| 41 |
+
29 H1 6.7914 3.4681 7.1256 H 1 J6T 0.0567
|
| 42 |
+
30 H2 2.9122 4.7614 8.4854 H 1 J6T 0.0561
|
| 43 |
+
31 H3 -0.1234 1.9409 11.0407 H 1 J6T 0.0522
|
| 44 |
+
32 H4 -2.2156 2.4870 12.2838 H 1 J6T 0.0532
|
| 45 |
+
33 H5 -2.3989 4.6282 13.5306 H 1 J6T 0.0506
|
| 46 |
+
34 H6 -0.5355 6.2759 13.4706 H 1 J6T 0.0528
|
| 47 |
+
35 H7 2.7635 5.6231 12.6372 H 1 J6T 0.0565
|
| 48 |
+
36 H8 1.5700 6.9482 12.8521 H 1 J6T 0.0565
|
| 49 |
+
37 H9 5.9859 4.7906 5.3280 H 1 J6T 0.0562
|
| 50 |
+
38 H10 5.8041 9.0892 5.5297 H 1 J6T 0.0561
|
| 51 |
+
39 H11 4.6671 8.9649 7.7524 H 1 J6T 0.0600
|
| 52 |
+
40 H12 4.2083 6.7201 8.7262 H 1 J6T 0.0567
|
| 53 |
+
41 H13 7.1095 6.0244 3.7268 H 1 J6T 0.1038
|
| 54 |
+
42 H14 4.5911 6.5288 3.1222 H 1 J6T 0.0637
|
| 55 |
+
43 H15 5.8332 6.7139 1.8378 H 1 J6T 0.0637
|
| 56 |
+
44 H16 4.3157 0.7947 9.4287 H 1 J6T 0.0559
|
| 57 |
+
45 H17 6.4380 1.2366 8.1871 H 1 J6T 0.0600
|
| 58 |
+
46 H18 2.2027 1.5078 10.3011 H 1 J6T 0.0775
|
| 59 |
+
47 H19 1.3261 2.5140 9.0987 H 1 J6T 0.0775
|
| 60 |
+
48 H20 8.3477 7.9436 4.4204 H 1 J6T 0.2011
|
| 61 |
+
49 H21 7.2097 8.9599 3.8028 H 1 J6T 0.2011
|
| 62 |
+
50 H22 8.0627 7.9724 2.7995 H 1 J6T 0.2011
|
| 63 |
+
51 H23 4.8039 8.8360 3.4895 H 1 J6T 0.2099
|
| 64 |
+
@<TRIPOS>BOND
|
| 65 |
+
1 2 1 ar
|
| 66 |
+
2 20 1 ar
|
| 67 |
+
3 3 2 ar
|
| 68 |
+
4 2 21 1
|
| 69 |
+
5 18 3 ar
|
| 70 |
+
6 4 5 ar
|
| 71 |
+
7 24 4 ar
|
| 72 |
+
8 5 6 ar
|
| 73 |
+
9 7 6 ar
|
| 74 |
+
10 8 7 ar
|
| 75 |
+
11 8 9 1
|
| 76 |
+
12 24 8 ar
|
| 77 |
+
13 9 10 1
|
| 78 |
+
14 10 25 ar
|
| 79 |
+
15 10 26 ar
|
| 80 |
+
16 11 12 ar
|
| 81 |
+
17 21 11 ar
|
| 82 |
+
18 12 13 ar
|
| 83 |
+
19 12 16 1
|
| 84 |
+
20 14 13 ar
|
| 85 |
+
21 15 14 ar
|
| 86 |
+
22 21 15 ar
|
| 87 |
+
23 16 17 1
|
| 88 |
+
24 16 27 1
|
| 89 |
+
25 17 28 1
|
| 90 |
+
26 18 19 ar
|
| 91 |
+
27 22 18 1
|
| 92 |
+
28 19 20 ar
|
| 93 |
+
29 23 22 1
|
| 94 |
+
30 23 24 1
|
| 95 |
+
31 1 29 1
|
| 96 |
+
32 3 30 1
|
| 97 |
+
33 4 31 1
|
| 98 |
+
34 5 32 1
|
| 99 |
+
35 6 33 1
|
| 100 |
+
36 7 34 1
|
| 101 |
+
37 9 35 1
|
| 102 |
+
38 9 36 1
|
| 103 |
+
39 11 37 1
|
| 104 |
+
40 13 38 1
|
| 105 |
+
41 14 39 1
|
| 106 |
+
42 15 40 1
|
| 107 |
+
43 16 41 1
|
| 108 |
+
44 17 42 1
|
| 109 |
+
45 17 43 1
|
| 110 |
+
46 19 44 1
|
| 111 |
+
47 20 45 1
|
| 112 |
+
48 22 46 1
|
| 113 |
+
49 22 47 1
|
| 114 |
+
50 27 48 1
|
| 115 |
+
51 27 49 1
|
| 116 |
+
52 27 50 1
|
| 117 |
+
53 28 51 1
|
| 118 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 119 |
+
1 J6T 1
|
| 120 |
+
|
6qmr/6qmr_ligand.sdf
ADDED
|
@@ -0,0 +1,112 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6qmr_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
52 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.8690 3.2660 7.6580 C 0 0 0 0 0
|
| 6 |
+
4.8750 4.2710 7.7370 C 0 0 0 0 0
|
| 7 |
+
3.6860 4.0040 8.4350 C 0 0 0 0 0
|
| 8 |
+
-0.2130 2.8920 11.5530 C 0 0 0 0 0
|
| 9 |
+
-1.3940 3.1940 12.2700 C 0 0 0 0 0
|
| 10 |
+
-1.5020 4.4080 12.9630 C 0 0 0 0 0
|
| 11 |
+
-0.4470 5.3440 12.9240 C 0 0 0 0 0
|
| 12 |
+
0.7240 5.0780 12.1790 C 0 0 0 0 0
|
| 13 |
+
1.8780 6.1130 12.2060 C 0 0 0 0 0
|
| 14 |
+
2.2720 6.6880 10.8490 C 0 0 0 0 0
|
| 15 |
+
5.6990 5.6940 5.8540 C 0 0 0 0 0
|
| 16 |
+
5.9350 6.9490 5.2710 C 0 0 0 0 0
|
| 17 |
+
5.5840 8.1230 5.9690 C 0 0 0 0 0
|
| 18 |
+
4.9540 8.0630 7.2240 C 0 0 0 0 0
|
| 19 |
+
4.7100 6.7920 7.7680 C 0 0 0 0 0
|
| 20 |
+
6.6000 6.9880 3.8750 C 0 0 0 0 0
|
| 21 |
+
5.4710 7.1050 2.8000 C 0 0 0 0 0
|
| 22 |
+
3.4880 2.7610 9.0710 C 0 0 0 0 0
|
| 23 |
+
4.4780 1.7610 8.9650 C 0 0 0 0 0
|
| 24 |
+
5.6770 2.0050 8.2620 C 0 0 0 0 0
|
| 25 |
+
5.0950 5.6070 7.1110 C 0 0 0 0 0
|
| 26 |
+
2.1690 2.4890 9.8050 C 0 0 0 0 0
|
| 27 |
+
2.0350 3.5410 10.7830 O 0 0 0 0 0
|
| 28 |
+
0.8510 3.8200 11.4990 C 0 0 0 0 0
|
| 29 |
+
1.5180 6.3630 9.7820 O 0 0 0 0 0
|
| 30 |
+
3.2340 7.4470 10.7290 O 0 0 0 0 0
|
| 31 |
+
7.6400 8.0530 3.7110 N 0 3 0 0 0
|
| 32 |
+
5.1140 8.5020 2.6560 O 0 0 0 0 0
|
| 33 |
+
6.7965 3.4692 7.1227 H 0 0 0 0 0
|
| 34 |
+
2.9079 4.7656 8.4857 H 0 0 0 0 0
|
| 35 |
+
-0.1229 1.9356 11.0379 H 0 0 0 0 0
|
| 36 |
+
-2.2201 2.4831 12.2838 H 0 0 0 0 0
|
| 37 |
+
-2.4039 4.6294 13.5337 H 0 0 0 0 0
|
| 38 |
+
-0.5360 6.2811 13.4736 H 0 0 0 0 0
|
| 39 |
+
2.7550 5.5919 12.5900 H 0 0 0 0 0
|
| 40 |
+
1.5309 6.9510 12.8105 H 0 0 0 0 0
|
| 41 |
+
5.9875 4.7856 5.3251 H 0 0 0 0 0
|
| 42 |
+
5.8053 9.0946 5.5272 H 0 0 0 0 0
|
| 43 |
+
4.6655 8.9699 7.7553 H 0 0 0 0 0
|
| 44 |
+
4.2055 6.7197 8.7315 H 0 0 0 0 0
|
| 45 |
+
7.1580 6.0605 3.7465 H 0 0 0 0 0
|
| 46 |
+
4.5997 6.5292 3.1122 H 0 0 0 0 0
|
| 47 |
+
5.8236 6.7115 1.8466 H 0 0 0 0 0
|
| 48 |
+
4.3148 0.7894 9.4313 H 0 0 0 0 0
|
| 49 |
+
6.4422 1.2324 8.1867 H 0 0 0 0 0
|
| 50 |
+
2.1757 1.5074 10.2789 H 0 0 0 0 0
|
| 51 |
+
1.3262 2.4824 9.1138 H 0 0 0 0 0
|
| 52 |
+
0.8174 5.7668 10.0563 H 0 0 0 0 0
|
| 53 |
+
8.0249 8.0082 2.7675 H 0 0 0 0 0
|
| 54 |
+
7.2151 8.9677 3.8631 H 0 0 0 0 0
|
| 55 |
+
8.3858 7.9059 4.3911 H 0 0 0 0 0
|
| 56 |
+
4.4205 8.5877 1.9977 H 0 0 0 0 0
|
| 57 |
+
2 1 4 0 0 0
|
| 58 |
+
20 1 4 0 0 0
|
| 59 |
+
3 2 4 0 0 0
|
| 60 |
+
2 21 1 0 0 0
|
| 61 |
+
18 3 4 0 0 0
|
| 62 |
+
4 5 4 0 0 0
|
| 63 |
+
24 4 4 0 0 0
|
| 64 |
+
5 6 4 0 0 0
|
| 65 |
+
7 6 4 0 0 0
|
| 66 |
+
8 7 4 0 0 0
|
| 67 |
+
8 9 1 0 0 0
|
| 68 |
+
24 8 4 0 0 0
|
| 69 |
+
9 10 1 0 0 0
|
| 70 |
+
10 25 1 0 0 0
|
| 71 |
+
10 26 2 0 0 0
|
| 72 |
+
11 12 4 0 0 0
|
| 73 |
+
21 11 4 0 0 0
|
| 74 |
+
12 13 4 0 0 0
|
| 75 |
+
12 16 1 0 0 0
|
| 76 |
+
14 13 4 0 0 0
|
| 77 |
+
15 14 4 0 0 0
|
| 78 |
+
21 15 4 0 0 0
|
| 79 |
+
16 17 1 0 0 0
|
| 80 |
+
16 27 1 0 0 0
|
| 81 |
+
17 28 1 0 0 0
|
| 82 |
+
18 19 4 0 0 0
|
| 83 |
+
22 18 1 0 0 0
|
| 84 |
+
19 20 4 0 0 0
|
| 85 |
+
23 22 1 0 0 0
|
| 86 |
+
23 24 1 0 0 0
|
| 87 |
+
1 29 1 0 0 0
|
| 88 |
+
3 30 1 0 0 0
|
| 89 |
+
4 31 1 0 0 0
|
| 90 |
+
5 32 1 0 0 0
|
| 91 |
+
6 33 1 0 0 0
|
| 92 |
+
7 34 1 0 0 0
|
| 93 |
+
9 35 1 0 0 0
|
| 94 |
+
9 36 1 0 0 0
|
| 95 |
+
11 37 1 0 0 0
|
| 96 |
+
13 38 1 0 0 0
|
| 97 |
+
14 39 1 0 0 0
|
| 98 |
+
15 40 1 0 0 0
|
| 99 |
+
16 41 1 0 0 0
|
| 100 |
+
17 42 1 0 0 0
|
| 101 |
+
17 43 1 0 0 0
|
| 102 |
+
19 44 1 0 0 0
|
| 103 |
+
20 45 1 0 0 0
|
| 104 |
+
22 46 1 0 0 0
|
| 105 |
+
22 47 1 0 0 0
|
| 106 |
+
25 48 1 0 0 0
|
| 107 |
+
27 49 1 0 0 0
|
| 108 |
+
27 50 1 0 0 0
|
| 109 |
+
27 51 1 0 0 0
|
| 110 |
+
28 52 1 0 0 0
|
| 111 |
+
M END
|
| 112 |
+
$$$$
|
6qmr/6qmr_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qmr/6qmr_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qmr/6qmr_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qmr/6qmr_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6qmr_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 0.671 -0.334 -2.399 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 0.723 0.502 -1.306 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 -0.461 1.109 -0.945 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 -2.736 0.290 1.807 1.00 0.00 C
|
| 6 |
+
HETATM 5 C5 UNL 1 -2.913 -0.349 3.041 1.00 0.00 C
|
| 7 |
+
HETATM 6 C6 UNL 1 -4.137 -0.877 3.389 1.00 0.00 C
|
| 8 |
+
HETATM 7 C7 UNL 1 -5.190 -0.762 2.491 1.00 0.00 C
|
| 9 |
+
HETATM 8 C8 UNL 1 -5.025 -0.137 1.279 1.00 0.00 C
|
| 10 |
+
HETATM 9 C9 UNL 1 -6.167 -0.025 0.330 1.00 0.00 C
|
| 11 |
+
HETATM 10 C10 UNL 1 -5.958 -1.022 -0.747 1.00 0.00 C
|
| 12 |
+
HETATM 11 C11 UNL 1 2.964 -0.235 -0.457 1.00 0.00 C
|
| 13 |
+
HETATM 12 C12 UNL 1 4.135 0.014 0.230 1.00 0.00 C
|
| 14 |
+
HETATM 13 C13 UNL 1 4.340 1.234 0.803 1.00 0.00 C
|
| 15 |
+
HETATM 14 C14 UNL 1 3.368 2.204 0.686 1.00 0.00 C
|
| 16 |
+
HETATM 15 C15 UNL 1 2.190 1.939 -0.011 1.00 0.00 C
|
| 17 |
+
HETATM 16 C16 UNL 1 5.163 -1.051 0.339 1.00 0.00 C
|
| 18 |
+
HETATM 17 C17 UNL 1 6.307 -0.775 -0.608 1.00 0.00 C
|
| 19 |
+
HETATM 18 C18 UNL 1 -1.651 0.927 -1.600 1.00 0.00 C
|
| 20 |
+
HETATM 19 C19 UNL 1 -1.690 0.091 -2.690 1.00 0.00 C
|
| 21 |
+
HETATM 20 C20 UNL 1 -0.532 -0.534 -3.084 1.00 0.00 C
|
| 22 |
+
HETATM 21 C21 UNL 1 1.970 0.708 -0.596 1.00 0.00 C
|
| 23 |
+
HETATM 22 C22 UNL 1 -2.851 1.634 -1.101 1.00 0.00 C
|
| 24 |
+
HETATM 23 O1 UNL 1 -3.687 0.996 -0.272 1.00 0.00 O
|
| 25 |
+
HETATM 24 C23 UNL 1 -3.771 0.408 0.913 1.00 0.00 C
|
| 26 |
+
HETATM 25 O2 UNL 1 -6.879 -1.153 -1.799 1.00 0.00 O
|
| 27 |
+
HETATM 26 O3 UNL 1 -4.972 -1.771 -0.760 1.00 0.00 O
|
| 28 |
+
HETATM 27 N1 UNL 1 5.672 -1.144 1.693 1.00 0.00 N1+
|
| 29 |
+
HETATM 28 O4 UNL 1 7.237 -1.808 -0.534 1.00 0.00 O
|
| 30 |
+
HETATM 29 H1 UNL 1 1.583 -0.831 -2.714 1.00 0.00 H
|
| 31 |
+
HETATM 30 H2 UNL 1 -0.410 1.783 -0.071 1.00 0.00 H
|
| 32 |
+
HETATM 31 H3 UNL 1 -1.785 0.709 1.531 1.00 0.00 H
|
| 33 |
+
HETATM 32 H4 UNL 1 -2.070 -0.412 3.698 1.00 0.00 H
|
| 34 |
+
HETATM 33 H5 UNL 1 -4.297 -1.372 4.332 1.00 0.00 H
|
| 35 |
+
HETATM 34 H6 UNL 1 -6.175 -1.167 2.730 1.00 0.00 H
|
| 36 |
+
HETATM 35 H7 UNL 1 -7.107 -0.208 0.904 1.00 0.00 H
|
| 37 |
+
HETATM 36 H8 UNL 1 -6.178 1.025 -0.068 1.00 0.00 H
|
| 38 |
+
HETATM 37 H9 UNL 1 2.799 -1.206 -0.914 1.00 0.00 H
|
| 39 |
+
HETATM 38 H10 UNL 1 5.258 1.431 1.342 1.00 0.00 H
|
| 40 |
+
HETATM 39 H11 UNL 1 3.567 3.158 1.154 1.00 0.00 H
|
| 41 |
+
HETATM 40 H12 UNL 1 1.454 2.728 -0.079 1.00 0.00 H
|
| 42 |
+
HETATM 41 H13 UNL 1 4.702 -2.017 0.064 1.00 0.00 H
|
| 43 |
+
HETATM 42 H14 UNL 1 6.842 0.156 -0.339 1.00 0.00 H
|
| 44 |
+
HETATM 43 H15 UNL 1 5.954 -0.682 -1.647 1.00 0.00 H
|
| 45 |
+
HETATM 44 H16 UNL 1 -2.638 -0.057 -3.217 1.00 0.00 H
|
| 46 |
+
HETATM 45 H17 UNL 1 -0.530 -1.195 -3.934 1.00 0.00 H
|
| 47 |
+
HETATM 46 H18 UNL 1 -3.421 1.908 -2.050 1.00 0.00 H
|
| 48 |
+
HETATM 47 H19 UNL 1 -2.489 2.636 -0.741 1.00 0.00 H
|
| 49 |
+
HETATM 48 H20 UNL 1 -6.659 -1.552 -2.684 1.00 0.00 H
|
| 50 |
+
HETATM 49 H21 UNL 1 4.949 -0.755 2.364 1.00 0.00 H
|
| 51 |
+
HETATM 50 H22 UNL 1 6.534 -0.536 1.803 1.00 0.00 H
|
| 52 |
+
HETATM 51 H23 UNL 1 5.861 -2.113 1.996 1.00 0.00 H
|
| 53 |
+
HETATM 52 H24 UNL 1 8.136 -1.509 -0.266 1.00 0.00 H
|
| 54 |
+
CONECT 1 2 2 20 29
|
| 55 |
+
CONECT 2 3 21
|
| 56 |
+
CONECT 3 18 18 30
|
| 57 |
+
CONECT 4 5 5 24 31
|
| 58 |
+
CONECT 5 6 32
|
| 59 |
+
CONECT 6 7 7 33
|
| 60 |
+
CONECT 7 8 34
|
| 61 |
+
CONECT 8 9 24 24
|
| 62 |
+
CONECT 9 10 35 36
|
| 63 |
+
CONECT 10 25 26 26
|
| 64 |
+
CONECT 11 12 12 21 37
|
| 65 |
+
CONECT 12 13 16
|
| 66 |
+
CONECT 13 14 14 38
|
| 67 |
+
CONECT 14 15 39
|
| 68 |
+
CONECT 15 21 21 40
|
| 69 |
+
CONECT 16 17 27 41
|
| 70 |
+
CONECT 17 28 42 43
|
| 71 |
+
CONECT 18 19 22
|
| 72 |
+
CONECT 19 20 20 44
|
| 73 |
+
CONECT 20 45
|
| 74 |
+
CONECT 22 23 46 47
|
| 75 |
+
CONECT 23 24
|
| 76 |
+
CONECT 25 48
|
| 77 |
+
CONECT 27 49 50 51
|
| 78 |
+
CONECT 28 52
|
| 79 |
+
END
|
6qmt/6qmt_ligand.mol2
ADDED
|
@@ -0,0 +1,112 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:16:34 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6qmt_ligand
|
| 7 |
+
47 49 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -7.4750 6.0020 2.2260 C.ar 1 J7B 0.0563
|
| 14 |
+
2 C2 -7.3700 5.2840 3.4450 C.ar 1 J7B -0.0338
|
| 15 |
+
3 C3 -7.8740 3.9820 3.5820 C.ar 1 J7B -0.0140
|
| 16 |
+
4 C11 -6.2500 11.3390 4.9460 C.ar 1 J7B -0.0717
|
| 17 |
+
5 C12 -5.2400 11.9450 4.1680 C.ar 1 J7B -0.0836
|
| 18 |
+
6 C13 -4.6740 11.2370 3.0890 C.ar 1 J7B -0.0822
|
| 19 |
+
7 C14 -5.1100 9.9250 2.7900 C.ar 1 J7B -0.0471
|
| 20 |
+
8 C15 -7.8020 9.4420 5.5340 C.3 1 J7B 0.0298
|
| 21 |
+
9 C16 -7.4430 8.1200 6.1640 C.2 1 J7B 0.0440
|
| 22 |
+
10 C19 -7.8280 3.2660 4.9030 C.ar 1 J7B -0.0235
|
| 23 |
+
11 C21 -7.7970 1.8530 4.9580 C.ar 1 J7B -0.0478
|
| 24 |
+
12 C22 -7.8130 1.1370 6.1690 C.ar 1 J7B 0.0017
|
| 25 |
+
13 C23 -7.8150 1.8600 7.3670 C.ar 1 J7B -0.0551
|
| 26 |
+
14 C24 -7.8370 3.2730 7.3540 C.ar 1 J7B -0.0676
|
| 27 |
+
15 C25 -7.8900 3.9810 6.1320 C.ar 1 J7B -0.0608
|
| 28 |
+
16 C26 -7.7330 -0.4090 6.1470 C.3 1 J7B -0.0017
|
| 29 |
+
17 C4 -8.4950 3.3960 2.4650 C.ar 1 J7B -0.0500
|
| 30 |
+
18 C5 -8.5540 4.0610 1.2170 C.ar 1 J7B -0.0557
|
| 31 |
+
19 C6 -8.0440 5.3680 1.0970 C.ar 1 J7B -0.0416
|
| 32 |
+
20 C7 -6.9570 7.4220 2.1830 C.2 1 J7B 0.2308
|
| 33 |
+
21 N8 -6.5630 7.9950 3.3350 N.am 1 J7B -0.2359
|
| 34 |
+
22 C9 -6.1220 9.3260 3.5750 C.ar 1 J7B 0.0703
|
| 35 |
+
23 C10 -6.6560 10.0210 4.6790 C.ar 1 J7B -0.0082
|
| 36 |
+
24 O17 -6.3980 7.5260 5.9920 O.co2 1 J7B -0.5668
|
| 37 |
+
25 O18 -8.3550 7.6060 6.9710 O.co2 1 J7B -0.5668
|
| 38 |
+
26 O20 -6.9330 8.0260 1.1200 O.2 1 J7B -0.3738
|
| 39 |
+
27 N27 -7.7520 -0.9920 7.5220 N.4 1 J7B 0.2308
|
| 40 |
+
28 H1 -6.8871 5.7543 4.2939 H 1 J7B 0.0677
|
| 41 |
+
29 H2 -6.7146 11.8934 5.7534 H 1 J7B 0.0516
|
| 42 |
+
30 H3 -4.9019 12.9487 4.3991 H 1 J7B 0.0471
|
| 43 |
+
31 H4 -3.9014 11.6997 2.4857 H 1 J7B 0.0522
|
| 44 |
+
32 H5 -4.6699 9.3809 1.9622 H 1 J7B 0.0481
|
| 45 |
+
33 H6 -8.0430 10.1591 6.3325 H 1 J7B 0.0560
|
| 46 |
+
34 H7 -8.6833 9.2986 4.8916 H 1 J7B 0.0560
|
| 47 |
+
35 H8 -7.7593 1.2981 4.0275 H 1 J7B 0.0562
|
| 48 |
+
36 H9 -7.7995 1.3316 8.3134 H 1 J7B 0.0560
|
| 49 |
+
37 H10 -7.8130 3.8189 8.2902 H 1 J7B 0.0600
|
| 50 |
+
38 H11 -7.9773 5.0615 6.1308 H 1 J7B 0.0567
|
| 51 |
+
39 H12 -6.8000 -0.7089 5.6475 H 1 J7B 0.0979
|
| 52 |
+
40 H13 -8.5928 -0.8007 5.5837 H 1 J7B 0.0979
|
| 53 |
+
41 H14 -8.9390 2.4119 2.5619 H 1 J7B 0.0658
|
| 54 |
+
42 H15 -8.9901 3.5660 0.3568 H 1 J7B 0.0629
|
| 55 |
+
43 H16 -8.0872 5.8850 0.1452 H 1 J7B 0.0668
|
| 56 |
+
44 H17 -6.5831 7.3994 4.1380 H 1 J7B 0.2232
|
| 57 |
+
45 H18 -7.6984 -1.9968 7.4617 H 1 J7B 0.2008
|
| 58 |
+
46 H19 -8.6067 -0.7285 7.9869 H 1 J7B 0.2008
|
| 59 |
+
47 H20 -6.9638 -0.6443 8.0453 H 1 J7B 0.2008
|
| 60 |
+
@<TRIPOS>BOND
|
| 61 |
+
1 1 2 ar
|
| 62 |
+
2 1 19 ar
|
| 63 |
+
3 20 1 1
|
| 64 |
+
4 2 3 ar
|
| 65 |
+
5 3 10 1
|
| 66 |
+
6 3 17 ar
|
| 67 |
+
7 5 4 ar
|
| 68 |
+
8 4 23 ar
|
| 69 |
+
9 6 5 ar
|
| 70 |
+
10 7 6 ar
|
| 71 |
+
11 22 7 ar
|
| 72 |
+
12 8 9 1
|
| 73 |
+
13 23 8 1
|
| 74 |
+
14 9 24 ar
|
| 75 |
+
15 9 25 ar
|
| 76 |
+
16 10 11 ar
|
| 77 |
+
17 10 15 ar
|
| 78 |
+
18 11 12 ar
|
| 79 |
+
19 12 13 ar
|
| 80 |
+
20 12 16 1
|
| 81 |
+
21 14 13 ar
|
| 82 |
+
22 15 14 ar
|
| 83 |
+
23 16 27 1
|
| 84 |
+
24 18 17 ar
|
| 85 |
+
25 19 18 ar
|
| 86 |
+
26 21 20 am
|
| 87 |
+
27 20 26 2
|
| 88 |
+
28 21 22 1
|
| 89 |
+
29 22 23 ar
|
| 90 |
+
30 2 28 1
|
| 91 |
+
31 4 29 1
|
| 92 |
+
32 5 30 1
|
| 93 |
+
33 6 31 1
|
| 94 |
+
34 7 32 1
|
| 95 |
+
35 8 33 1
|
| 96 |
+
36 8 34 1
|
| 97 |
+
37 11 35 1
|
| 98 |
+
38 13 36 1
|
| 99 |
+
39 14 37 1
|
| 100 |
+
40 15 38 1
|
| 101 |
+
41 16 39 1
|
| 102 |
+
42 16 40 1
|
| 103 |
+
43 17 41 1
|
| 104 |
+
44 18 42 1
|
| 105 |
+
45 19 43 1
|
| 106 |
+
46 21 44 1
|
| 107 |
+
47 27 45 1
|
| 108 |
+
48 27 46 1
|
| 109 |
+
49 27 47 1
|
| 110 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 111 |
+
1 J7B 1
|
| 112 |
+
|
6qmt/6qmt_ligand.sdf
ADDED
|
@@ -0,0 +1,104 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6qmt_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
48 50 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.4750 6.0020 2.2260 C 0 0 0 0 0
|
| 6 |
+
-7.3700 5.2840 3.4450 C 0 0 0 0 0
|
| 7 |
+
-7.8740 3.9820 3.5820 C 0 0 0 0 0
|
| 8 |
+
-6.2500 11.3390 4.9460 C 0 0 0 0 0
|
| 9 |
+
-5.2400 11.9450 4.1680 C 0 0 0 0 0
|
| 10 |
+
-4.6740 11.2370 3.0890 C 0 0 0 0 0
|
| 11 |
+
-5.1100 9.9250 2.7900 C 0 0 0 0 0
|
| 12 |
+
-7.8020 9.4420 5.5340 C 0 0 0 0 0
|
| 13 |
+
-7.4430 8.1200 6.1640 C 0 0 0 0 0
|
| 14 |
+
-7.8280 3.2660 4.9030 C 0 0 0 0 0
|
| 15 |
+
-7.7970 1.8530 4.9580 C 0 0 0 0 0
|
| 16 |
+
-7.8130 1.1370 6.1690 C 0 0 0 0 0
|
| 17 |
+
-7.8150 1.8600 7.3670 C 0 0 0 0 0
|
| 18 |
+
-7.8370 3.2730 7.3540 C 0 0 0 0 0
|
| 19 |
+
-7.8900 3.9810 6.1320 C 0 0 0 0 0
|
| 20 |
+
-7.7330 -0.4090 6.1470 C 0 0 0 0 0
|
| 21 |
+
-8.4950 3.3960 2.4650 C 0 0 0 0 0
|
| 22 |
+
-8.5540 4.0610 1.2170 C 0 0 0 0 0
|
| 23 |
+
-8.0440 5.3680 1.0970 C 0 0 0 0 0
|
| 24 |
+
-6.9570 7.4220 2.1830 C 0 0 0 0 0
|
| 25 |
+
-6.5630 7.9950 3.3350 N 0 0 0 0 0
|
| 26 |
+
-6.1220 9.3260 3.5750 C 0 0 0 0 0
|
| 27 |
+
-6.6560 10.0210 4.6790 C 0 0 0 0 0
|
| 28 |
+
-6.3980 7.5260 5.9920 O 0 0 0 0 0
|
| 29 |
+
-8.3550 7.6060 6.9710 O 0 0 0 0 0
|
| 30 |
+
-6.9330 8.0260 1.1200 O 0 0 0 0 0
|
| 31 |
+
-7.7520 -0.9920 7.5220 N 0 3 0 0 0
|
| 32 |
+
-6.8844 5.7569 4.2986 H 0 0 0 0 0
|
| 33 |
+
-6.7171 11.8965 5.7579 H 0 0 0 0 0
|
| 34 |
+
-4.9000 12.9542 4.4004 H 0 0 0 0 0
|
| 35 |
+
-3.8971 11.7023 2.4824 H 0 0 0 0 0
|
| 36 |
+
-4.6675 9.3778 1.9576 H 0 0 0 0 0
|
| 37 |
+
-8.0135 10.1496 6.3356 H 0 0 0 0 0
|
| 38 |
+
-8.6598 9.2809 4.8811 H 0 0 0 0 0
|
| 39 |
+
-7.7591 1.2951 4.0224 H 0 0 0 0 0
|
| 40 |
+
-7.7995 1.3287 8.3186 H 0 0 0 0 0
|
| 41 |
+
-7.8129 3.8220 8.2954 H 0 0 0 0 0
|
| 42 |
+
-7.9778 5.0675 6.1308 H 0 0 0 0 0
|
| 43 |
+
-6.7955 -0.6942 5.6696 H 0 0 0 0 0
|
| 44 |
+
-8.6003 -0.7867 5.6055 H 0 0 0 0 0
|
| 45 |
+
-8.9414 2.4064 2.5624 H 0 0 0 0 0
|
| 46 |
+
-8.9925 3.5633 0.3521 H 0 0 0 0 0
|
| 47 |
+
-8.0875 5.8879 0.1400 H 0 0 0 0 0
|
| 48 |
+
-6.5835 7.3875 4.1541 H 0 0 0 0 0
|
| 49 |
+
-9.1178 8.1881 7.0020 H 0 0 0 0 0
|
| 50 |
+
-7.6977 -2.0086 7.4597 H 0 0 0 0 0
|
| 51 |
+
-6.9540 -0.6394 8.0505 H 0 0 0 0 0
|
| 52 |
+
-8.6172 -0.7247 7.9914 H 0 0 0 0 0
|
| 53 |
+
1 2 4 0 0 0
|
| 54 |
+
1 19 4 0 0 0
|
| 55 |
+
20 1 1 0 0 0
|
| 56 |
+
2 3 4 0 0 0
|
| 57 |
+
3 10 1 0 0 0
|
| 58 |
+
3 17 4 0 0 0
|
| 59 |
+
5 4 4 0 0 0
|
| 60 |
+
4 23 4 0 0 0
|
| 61 |
+
6 5 4 0 0 0
|
| 62 |
+
7 6 4 0 0 0
|
| 63 |
+
22 7 4 0 0 0
|
| 64 |
+
8 9 1 0 0 0
|
| 65 |
+
23 8 1 0 0 0
|
| 66 |
+
9 24 2 0 0 0
|
| 67 |
+
9 25 1 0 0 0
|
| 68 |
+
10 11 4 0 0 0
|
| 69 |
+
10 15 4 0 0 0
|
| 70 |
+
11 12 4 0 0 0
|
| 71 |
+
12 13 4 0 0 0
|
| 72 |
+
12 16 1 0 0 0
|
| 73 |
+
14 13 4 0 0 0
|
| 74 |
+
15 14 4 0 0 0
|
| 75 |
+
16 27 1 0 0 0
|
| 76 |
+
18 17 4 0 0 0
|
| 77 |
+
19 18 4 0 0 0
|
| 78 |
+
21 20 1 0 0 0
|
| 79 |
+
20 26 2 0 0 0
|
| 80 |
+
21 22 1 0 0 0
|
| 81 |
+
22 23 4 0 0 0
|
| 82 |
+
2 28 1 0 0 0
|
| 83 |
+
4 29 1 0 0 0
|
| 84 |
+
5 30 1 0 0 0
|
| 85 |
+
6 31 1 0 0 0
|
| 86 |
+
7 32 1 0 0 0
|
| 87 |
+
8 33 1 0 0 0
|
| 88 |
+
8 34 1 0 0 0
|
| 89 |
+
11 35 1 0 0 0
|
| 90 |
+
13 36 1 0 0 0
|
| 91 |
+
14 37 1 0 0 0
|
| 92 |
+
15 38 1 0 0 0
|
| 93 |
+
16 39 1 0 0 0
|
| 94 |
+
16 40 1 0 0 0
|
| 95 |
+
17 41 1 0 0 0
|
| 96 |
+
18 42 1 0 0 0
|
| 97 |
+
19 43 1 0 0 0
|
| 98 |
+
21 44 1 0 0 0
|
| 99 |
+
25 45 1 0 0 0
|
| 100 |
+
27 46 1 0 0 0
|
| 101 |
+
27 47 1 0 0 0
|
| 102 |
+
27 48 1 0 0 0
|
| 103 |
+
M END
|
| 104 |
+
$$$$
|
6qmt/6qmt_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qmt/6qmt_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qmt/6qmt_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qmt/6qmt_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,74 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6qmt_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 0.359 0.065 -0.693 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 -0.947 0.275 -0.246 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 -2.024 0.369 -1.096 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 6.261 -0.642 1.185 1.00 0.00 C
|
| 6 |
+
HETATM 5 C5 UNL 1 6.167 -0.524 2.555 1.00 0.00 C
|
| 7 |
+
HETATM 6 C6 UNL 1 4.915 -0.304 3.065 1.00 0.00 C
|
| 8 |
+
HETATM 7 C7 UNL 1 3.811 -0.207 2.222 1.00 0.00 C
|
| 9 |
+
HETATM 8 C8 UNL 1 5.367 -0.692 -1.100 1.00 0.00 C
|
| 10 |
+
HETATM 9 C9 UNL 1 5.290 0.591 -1.819 1.00 0.00 C
|
| 11 |
+
HETATM 10 C10 UNL 1 -3.393 0.588 -0.659 1.00 0.00 C
|
| 12 |
+
HETATM 11 C11 UNL 1 -3.864 0.112 0.539 1.00 0.00 C
|
| 13 |
+
HETATM 12 C12 UNL 1 -5.181 0.319 0.967 1.00 0.00 C
|
| 14 |
+
HETATM 13 C13 UNL 1 -6.018 1.021 0.157 1.00 0.00 C
|
| 15 |
+
HETATM 14 C14 UNL 1 -5.602 1.521 -1.051 1.00 0.00 C
|
| 16 |
+
HETATM 15 C15 UNL 1 -4.301 1.302 -1.447 1.00 0.00 C
|
| 17 |
+
HETATM 16 C16 UNL 1 -5.656 -0.212 2.268 1.00 0.00 C
|
| 18 |
+
HETATM 17 C17 UNL 1 -1.776 0.248 -2.446 1.00 0.00 C
|
| 19 |
+
HETATM 18 C18 UNL 1 -0.519 0.042 -2.948 1.00 0.00 C
|
| 20 |
+
HETATM 19 C19 UNL 1 0.537 -0.047 -2.049 1.00 0.00 C
|
| 21 |
+
HETATM 20 C20 UNL 1 1.436 -0.021 0.299 1.00 0.00 C
|
| 22 |
+
HETATM 21 N1 UNL 1 2.787 -0.225 -0.027 1.00 0.00 N
|
| 23 |
+
HETATM 22 C21 UNL 1 3.886 -0.320 0.863 1.00 0.00 C
|
| 24 |
+
HETATM 23 C22 UNL 1 5.172 -0.546 0.356 1.00 0.00 C
|
| 25 |
+
HETATM 24 O1 UNL 1 5.079 1.646 -1.201 1.00 0.00 O
|
| 26 |
+
HETATM 25 O2 UNL 1 5.459 0.588 -3.194 1.00 0.00 O
|
| 27 |
+
HETATM 26 O3 UNL 1 1.109 0.096 1.495 1.00 0.00 O
|
| 28 |
+
HETATM 27 N2 UNL 1 -6.186 -1.538 2.045 1.00 0.00 N1+
|
| 29 |
+
HETATM 28 H1 UNL 1 -1.177 0.375 0.820 1.00 0.00 H
|
| 30 |
+
HETATM 29 H2 UNL 1 7.270 -0.818 0.801 1.00 0.00 H
|
| 31 |
+
HETATM 30 H3 UNL 1 7.028 -0.601 3.200 1.00 0.00 H
|
| 32 |
+
HETATM 31 H4 UNL 1 4.802 -0.207 4.133 1.00 0.00 H
|
| 33 |
+
HETATM 32 H5 UNL 1 2.871 -0.033 2.706 1.00 0.00 H
|
| 34 |
+
HETATM 33 H6 UNL 1 4.598 -1.419 -1.467 1.00 0.00 H
|
| 35 |
+
HETATM 34 H7 UNL 1 6.394 -1.091 -1.306 1.00 0.00 H
|
| 36 |
+
HETATM 35 H8 UNL 1 -3.189 -0.455 1.193 1.00 0.00 H
|
| 37 |
+
HETATM 36 H9 UNL 1 -7.040 1.199 0.455 1.00 0.00 H
|
| 38 |
+
HETATM 37 H10 UNL 1 -6.312 2.070 -1.650 1.00 0.00 H
|
| 39 |
+
HETATM 38 H11 UNL 1 -3.949 1.679 -2.382 1.00 0.00 H
|
| 40 |
+
HETATM 39 H12 UNL 1 -4.871 -0.198 3.053 1.00 0.00 H
|
| 41 |
+
HETATM 40 H13 UNL 1 -6.527 0.422 2.579 1.00 0.00 H
|
| 42 |
+
HETATM 41 H14 UNL 1 -2.606 0.317 -3.165 1.00 0.00 H
|
| 43 |
+
HETATM 42 H15 UNL 1 -0.316 -0.054 -3.990 1.00 0.00 H
|
| 44 |
+
HETATM 43 H16 UNL 1 1.530 -0.209 -2.433 1.00 0.00 H
|
| 45 |
+
HETATM 44 H17 UNL 1 2.967 -0.311 -1.078 1.00 0.00 H
|
| 46 |
+
HETATM 45 H18 UNL 1 5.361 1.417 -3.766 1.00 0.00 H
|
| 47 |
+
HETATM 46 H19 UNL 1 -6.793 -1.820 2.866 1.00 0.00 H
|
| 48 |
+
HETATM 47 H20 UNL 1 -5.429 -2.261 1.996 1.00 0.00 H
|
| 49 |
+
HETATM 48 H21 UNL 1 -6.781 -1.505 1.188 1.00 0.00 H
|
| 50 |
+
CONECT 1 2 2 19 20
|
| 51 |
+
CONECT 2 3 28
|
| 52 |
+
CONECT 3 10 17 17
|
| 53 |
+
CONECT 4 5 5 23 29
|
| 54 |
+
CONECT 5 6 30
|
| 55 |
+
CONECT 6 7 7 31
|
| 56 |
+
CONECT 7 22 32
|
| 57 |
+
CONECT 8 9 23 33 34
|
| 58 |
+
CONECT 9 24 24 25
|
| 59 |
+
CONECT 10 11 11 15
|
| 60 |
+
CONECT 11 12 35
|
| 61 |
+
CONECT 12 13 13 16
|
| 62 |
+
CONECT 13 14 36
|
| 63 |
+
CONECT 14 15 15 37
|
| 64 |
+
CONECT 15 38
|
| 65 |
+
CONECT 16 27 39 40
|
| 66 |
+
CONECT 17 18 41
|
| 67 |
+
CONECT 18 19 19 42
|
| 68 |
+
CONECT 19 43
|
| 69 |
+
CONECT 20 21 26 26
|
| 70 |
+
CONECT 21 22 44
|
| 71 |
+
CONECT 22 23 23
|
| 72 |
+
CONECT 25 45
|
| 73 |
+
CONECT 27 46 47 48
|
| 74 |
+
END
|
6qqq/6qqq_ligand.mol2
ADDED
|
@@ -0,0 +1,94 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:16:34 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6qqq_ligand
|
| 7 |
+
38 40 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C10 -18.4380 -17.9460 12.6080 C.2 1 JDE 0.0151
|
| 14 |
+
2 N12 -19.0220 -15.8290 12.7850 N.pl3 1 JDE -0.2128
|
| 15 |
+
3 C13 -20.1440 -16.5560 12.7750 C.2 1 JDE 0.0740
|
| 16 |
+
4 C15 -22.5470 -21.5800 10.6590 C.ar 1 JDE -0.0596
|
| 17 |
+
5 C17 -21.9090 -23.3290 9.0160 C.ar 1 JDE 0.0054
|
| 18 |
+
6 C20 -20.4900 -25.5330 8.2020 C.ar 1 JDE 0.0109
|
| 19 |
+
7 C21 -20.8070 -25.4150 9.5590 C.ar 1 JDE -0.0338
|
| 20 |
+
8 C22 -21.5330 -24.2870 9.9880 C.ar 1 JDE -0.0352
|
| 21 |
+
9 C01 -26.2690 -18.9360 8.5230 C.3 1 JDE 0.0592
|
| 22 |
+
10 O02 -25.1360 -19.7040 8.0090 O.3 1 JDE -0.3229
|
| 23 |
+
11 C03 -24.3040 -20.2760 8.9320 C.ar 1 JDE 0.0856
|
| 24 |
+
12 C04 -24.1560 -19.7840 10.1590 C.ar 1 JDE -0.0286
|
| 25 |
+
13 C05 -23.2630 -20.4130 11.0640 C.ar 1 JDE -0.0203
|
| 26 |
+
14 C06 -23.0510 -19.9090 12.4460 C.3 1 JDE 0.1070
|
| 27 |
+
15 O07 -22.1460 -18.8030 12.4630 O.3 1 JDE -0.2688
|
| 28 |
+
16 C08 -20.7370 -19.0820 12.6170 C.2 1 JDE 0.2440
|
| 29 |
+
17 C09 -19.7710 -17.8970 12.6610 C.2 1 JDE 0.0770
|
| 30 |
+
18 N11 -18.0070 -16.6730 12.6700 N.2 1 JDE -0.2141
|
| 31 |
+
19 O14 -20.2910 -20.2610 12.6840 O.2 1 JDE -0.3723
|
| 32 |
+
20 C16 -22.7000 -22.0770 9.4290 C.ar 1 JDE -0.0261
|
| 33 |
+
21 C18 -21.5480 -23.5330 7.6860 C.ar 1 JDE 0.0185
|
| 34 |
+
22 N19 -20.8580 -24.6140 7.3240 N.ar 1 JDE -0.2962
|
| 35 |
+
23 C23 -23.5580 -21.4540 8.5330 C.ar 1 JDE -0.0310
|
| 36 |
+
24 H1 -17.8211 -18.8400 12.5300 H 1 JDE 0.0692
|
| 37 |
+
25 H2 -18.9585 -14.8042 12.8668 H 1 JDE 0.2617
|
| 38 |
+
26 H3 -21.1612 -16.1731 12.8432 H 1 JDE 0.1095
|
| 39 |
+
27 H4 -21.8738 -22.0665 11.3556 H 1 JDE 0.0479
|
| 40 |
+
28 H5 -19.9302 -26.3967 7.8618 H 1 JDE 0.0820
|
| 41 |
+
29 H6 -20.5000 -26.1767 10.2666 H 1 JDE 0.0709
|
| 42 |
+
30 H7 -21.7960 -24.1563 11.0314 H 1 JDE 0.0741
|
| 43 |
+
31 H8 -26.8517 -18.5342 7.6810 H 1 JDE 0.0577
|
| 44 |
+
32 H9 -25.8985 -18.1055 9.1419 H 1 JDE 0.0577
|
| 45 |
+
33 H10 -26.9092 -19.5905 9.1327 H 1 JDE 0.0577
|
| 46 |
+
34 H11 -24.7148 -18.9072 10.4656 H 1 JDE 0.0490
|
| 47 |
+
35 H12 -22.6372 -20.7199 13.0635 H 1 JDE 0.0774
|
| 48 |
+
36 H13 -24.0171 -19.5876 12.8622 H 1 JDE 0.0774
|
| 49 |
+
37 H14 -21.8319 -22.8033 6.9363 H 1 JDE 0.0832
|
| 50 |
+
38 H15 -23.6710 -21.8499 7.5302 H 1 JDE 0.0497
|
| 51 |
+
@<TRIPOS>BOND
|
| 52 |
+
1 17 1 1
|
| 53 |
+
2 1 18 2
|
| 54 |
+
3 3 2 1
|
| 55 |
+
4 2 18 1
|
| 56 |
+
5 17 3 2
|
| 57 |
+
6 13 4 ar
|
| 58 |
+
7 4 20 ar
|
| 59 |
+
8 5 8 ar
|
| 60 |
+
9 20 5 1
|
| 61 |
+
10 5 21 ar
|
| 62 |
+
11 7 6 ar
|
| 63 |
+
12 6 22 ar
|
| 64 |
+
13 8 7 ar
|
| 65 |
+
14 10 9 1
|
| 66 |
+
15 11 10 1
|
| 67 |
+
16 12 11 ar
|
| 68 |
+
17 11 23 ar
|
| 69 |
+
18 13 12 ar
|
| 70 |
+
19 14 13 1
|
| 71 |
+
20 15 14 1
|
| 72 |
+
21 16 15 1
|
| 73 |
+
22 16 17 1
|
| 74 |
+
23 16 19 2
|
| 75 |
+
24 20 23 ar
|
| 76 |
+
25 21 22 ar
|
| 77 |
+
26 1 24 1
|
| 78 |
+
27 2 25 1
|
| 79 |
+
28 3 26 1
|
| 80 |
+
29 4 27 1
|
| 81 |
+
30 6 28 1
|
| 82 |
+
31 7 29 1
|
| 83 |
+
32 8 30 1
|
| 84 |
+
33 9 31 1
|
| 85 |
+
34 9 32 1
|
| 86 |
+
35 9 33 1
|
| 87 |
+
36 12 34 1
|
| 88 |
+
37 14 35 1
|
| 89 |
+
38 14 36 1
|
| 90 |
+
39 21 37 1
|
| 91 |
+
40 23 38 1
|
| 92 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 93 |
+
1 JDE 1
|
| 94 |
+
|
6qqq/6qqq_ligand.sdf
ADDED
|
@@ -0,0 +1,82 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6qqq_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
37 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-18.4380 -17.9460 12.6080 C 0 0 0 0 0
|
| 6 |
+
-19.0220 -15.8290 12.7850 N 0 0 0 0 0
|
| 7 |
+
-20.1440 -16.5560 12.7750 C 0 0 0 0 0
|
| 8 |
+
-22.5470 -21.5800 10.6590 C 0 0 0 0 0
|
| 9 |
+
-21.9090 -23.3290 9.0160 C 0 0 0 0 0
|
| 10 |
+
-20.4900 -25.5330 8.2020 C 0 0 0 0 0
|
| 11 |
+
-20.8070 -25.4150 9.5590 C 0 0 0 0 0
|
| 12 |
+
-21.5330 -24.2870 9.9880 C 0 0 0 0 0
|
| 13 |
+
-26.2690 -18.9360 8.5230 C 0 0 0 0 0
|
| 14 |
+
-25.1360 -19.7040 8.0090 O 0 0 0 0 0
|
| 15 |
+
-24.3040 -20.2760 8.9320 C 0 0 0 0 0
|
| 16 |
+
-24.1560 -19.7840 10.1590 C 0 0 0 0 0
|
| 17 |
+
-23.2630 -20.4130 11.0640 C 0 0 0 0 0
|
| 18 |
+
-23.0510 -19.9090 12.4460 C 0 0 0 0 0
|
| 19 |
+
-22.1460 -18.8030 12.4630 O 0 0 0 0 0
|
| 20 |
+
-20.7370 -19.0820 12.6170 C 0 0 0 0 0
|
| 21 |
+
-19.7710 -17.8970 12.6610 C 0 0 0 0 0
|
| 22 |
+
-18.0070 -16.6730 12.6700 N 0 0 0 0 0
|
| 23 |
+
-20.2910 -20.2610 12.6840 O 0 0 0 0 0
|
| 24 |
+
-22.7000 -22.0770 9.4290 C 0 0 0 0 0
|
| 25 |
+
-21.5480 -23.5330 7.6860 C 0 0 0 0 0
|
| 26 |
+
-20.8580 -24.6140 7.3240 N 0 0 0 0 0
|
| 27 |
+
-23.5580 -21.4540 8.5330 C 0 0 0 0 0
|
| 28 |
+
-17.8206 -18.8409 12.5299 H 0 0 0 0 0
|
| 29 |
+
-21.1621 -16.1727 12.8432 H 0 0 0 0 0
|
| 30 |
+
-21.8701 -22.0692 11.3594 H 0 0 0 0 0
|
| 31 |
+
-19.9272 -26.4015 7.8599 H 0 0 0 0 0
|
| 32 |
+
-20.4983 -26.1809 10.2705 H 0 0 0 0 0
|
| 33 |
+
-21.7975 -24.1556 11.0372 H 0 0 0 0 0
|
| 34 |
+
-26.9025 -19.5856 9.1270 H 0 0 0 0 0
|
| 35 |
+
-25.9006 -18.1135 9.1361 H 0 0 0 0 0
|
| 36 |
+
-26.8456 -18.5384 7.6878 H 0 0 0 0 0
|
| 37 |
+
-24.7179 -18.9023 10.4673 H 0 0 0 0 0
|
| 38 |
+
-22.6269 -20.7133 13.0471 H 0 0 0 0 0
|
| 39 |
+
-24.0098 -19.5786 12.8455 H 0 0 0 0 0
|
| 40 |
+
-21.8335 -22.7993 6.9322 H 0 0 0 0 0
|
| 41 |
+
-23.6716 -21.8521 7.5247 H 0 0 0 0 0
|
| 42 |
+
17 1 4 0 0 0
|
| 43 |
+
1 18 4 0 0 0
|
| 44 |
+
3 2 4 0 0 0
|
| 45 |
+
2 18 4 0 0 0
|
| 46 |
+
17 3 4 0 0 0
|
| 47 |
+
13 4 4 0 0 0
|
| 48 |
+
4 20 4 0 0 0
|
| 49 |
+
5 8 4 0 0 0
|
| 50 |
+
20 5 1 0 0 0
|
| 51 |
+
5 21 4 0 0 0
|
| 52 |
+
7 6 4 0 0 0
|
| 53 |
+
6 22 4 0 0 0
|
| 54 |
+
8 7 4 0 0 0
|
| 55 |
+
10 9 1 0 0 0
|
| 56 |
+
11 10 1 0 0 0
|
| 57 |
+
12 11 4 0 0 0
|
| 58 |
+
11 23 4 0 0 0
|
| 59 |
+
13 12 4 0 0 0
|
| 60 |
+
14 13 1 0 0 0
|
| 61 |
+
15 14 1 0 0 0
|
| 62 |
+
16 15 1 0 0 0
|
| 63 |
+
16 17 1 0 0 0
|
| 64 |
+
16 19 2 0 0 0
|
| 65 |
+
20 23 4 0 0 0
|
| 66 |
+
21 22 4 0 0 0
|
| 67 |
+
1 24 1 0 0 0
|
| 68 |
+
3 25 1 0 0 0
|
| 69 |
+
4 26 1 0 0 0
|
| 70 |
+
6 27 1 0 0 0
|
| 71 |
+
7 28 1 0 0 0
|
| 72 |
+
8 29 1 0 0 0
|
| 73 |
+
9 30 1 0 0 0
|
| 74 |
+
9 31 1 0 0 0
|
| 75 |
+
9 32 1 0 0 0
|
| 76 |
+
12 33 1 0 0 0
|
| 77 |
+
14 34 1 0 0 0
|
| 78 |
+
14 35 1 0 0 0
|
| 79 |
+
21 36 1 0 0 0
|
| 80 |
+
23 37 1 0 0 0
|
| 81 |
+
M END
|
| 82 |
+
$$$$
|
6qqq/6qqq_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qqq/6qqq_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qqq/6qqq_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qqq/6qqq_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,59 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6qqq_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 4.347 -2.267 0.645 1.00 0.00 C
|
| 3 |
+
HETATM 2 N1 UNL 1 6.037 -0.961 1.165 1.00 0.00 N
|
| 4 |
+
HETATM 3 C2 UNL 1 5.106 -0.214 0.546 1.00 0.00 C
|
| 5 |
+
HETATM 4 C3 UNL 1 -0.697 0.007 -1.038 1.00 0.00 C
|
| 6 |
+
HETATM 5 C4 UNL 1 -2.791 -1.190 -0.552 1.00 0.00 C
|
| 7 |
+
HETATM 6 C5 UNL 1 -4.494 -3.261 -0.973 1.00 0.00 C
|
| 8 |
+
HETATM 7 C6 UNL 1 -5.007 -2.025 -0.605 1.00 0.00 C
|
| 9 |
+
HETATM 8 C7 UNL 1 -4.133 -0.980 -0.394 1.00 0.00 C
|
| 10 |
+
HETATM 9 C8 UNL 1 -0.825 3.994 1.991 1.00 0.00 C
|
| 11 |
+
HETATM 10 O1 UNL 1 -1.715 2.916 1.776 1.00 0.00 O
|
| 12 |
+
HETATM 11 C9 UNL 1 -1.371 1.942 0.832 1.00 0.00 C
|
| 13 |
+
HETATM 12 C10 UNL 1 -0.198 2.002 0.110 1.00 0.00 C
|
| 14 |
+
HETATM 13 C11 UNL 1 0.164 1.056 -0.825 1.00 0.00 C
|
| 15 |
+
HETATM 14 C12 UNL 1 1.437 1.191 -1.543 1.00 0.00 C
|
| 16 |
+
HETATM 15 O2 UNL 1 2.558 0.663 -0.882 1.00 0.00 O
|
| 17 |
+
HETATM 16 C13 UNL 1 2.783 -0.615 -0.485 1.00 0.00 C
|
| 18 |
+
HETATM 17 C14 UNL 1 4.033 -0.991 0.204 1.00 0.00 C
|
| 19 |
+
HETATM 18 N2 UNL 1 5.564 -2.194 1.216 1.00 0.00 N
|
| 20 |
+
HETATM 19 O3 UNL 1 1.904 -1.479 -0.716 1.00 0.00 O
|
| 21 |
+
HETATM 20 C15 UNL 1 -1.873 -0.063 -0.321 1.00 0.00 C
|
| 22 |
+
HETATM 21 C16 UNL 1 -2.292 -2.430 -0.919 1.00 0.00 C
|
| 23 |
+
HETATM 22 N3 UNL 1 -3.169 -3.425 -1.117 1.00 0.00 N
|
| 24 |
+
HETATM 23 C17 UNL 1 -2.219 0.877 0.599 1.00 0.00 C
|
| 25 |
+
HETATM 24 H1 UNL 1 3.735 -3.153 0.550 1.00 0.00 H
|
| 26 |
+
HETATM 25 H2 UNL 1 6.970 -0.641 1.543 1.00 0.00 H
|
| 27 |
+
HETATM 26 H3 UNL 1 5.194 0.848 0.348 1.00 0.00 H
|
| 28 |
+
HETATM 27 H4 UNL 1 -0.481 -0.780 -1.772 1.00 0.00 H
|
| 29 |
+
HETATM 28 H5 UNL 1 -5.183 -4.090 -1.141 1.00 0.00 H
|
| 30 |
+
HETATM 29 H6 UNL 1 -6.067 -1.865 -0.482 1.00 0.00 H
|
| 31 |
+
HETATM 30 H7 UNL 1 -4.513 0.009 -0.102 1.00 0.00 H
|
| 32 |
+
HETATM 31 H8 UNL 1 -1.357 4.754 2.617 1.00 0.00 H
|
| 33 |
+
HETATM 32 H9 UNL 1 -0.598 4.477 1.021 1.00 0.00 H
|
| 34 |
+
HETATM 33 H10 UNL 1 0.116 3.708 2.463 1.00 0.00 H
|
| 35 |
+
HETATM 34 H11 UNL 1 0.445 2.868 0.329 1.00 0.00 H
|
| 36 |
+
HETATM 35 H12 UNL 1 1.662 2.292 -1.670 1.00 0.00 H
|
| 37 |
+
HETATM 36 H13 UNL 1 1.296 0.743 -2.558 1.00 0.00 H
|
| 38 |
+
HETATM 37 H14 UNL 1 -1.219 -2.553 -1.034 1.00 0.00 H
|
| 39 |
+
HETATM 38 H15 UNL 1 -3.151 0.829 1.174 1.00 0.00 H
|
| 40 |
+
CONECT 1 17 18 18 24
|
| 41 |
+
CONECT 2 3 18 25
|
| 42 |
+
CONECT 3 17 17 26
|
| 43 |
+
CONECT 4 13 13 20 27
|
| 44 |
+
CONECT 5 8 8 20 21
|
| 45 |
+
CONECT 6 7 7 22 28
|
| 46 |
+
CONECT 7 8 29
|
| 47 |
+
CONECT 8 30
|
| 48 |
+
CONECT 9 10 31 32 33
|
| 49 |
+
CONECT 10 11
|
| 50 |
+
CONECT 11 12 12 23
|
| 51 |
+
CONECT 12 13 34
|
| 52 |
+
CONECT 13 14
|
| 53 |
+
CONECT 14 15 35 36
|
| 54 |
+
CONECT 15 16
|
| 55 |
+
CONECT 16 17 19 19
|
| 56 |
+
CONECT 20 23 23
|
| 57 |
+
CONECT 21 22 22 37
|
| 58 |
+
CONECT 23 38
|
| 59 |
+
END
|
6qqt/6qqt_ligand.mol2
ADDED
|
@@ -0,0 +1,103 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:16:34 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6qqt_ligand
|
| 7 |
+
42 45 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C10 -23.3970 21.0180 -11.2690 C.ar 1 JCH 0.0681
|
| 14 |
+
2 C13 -22.1760 23.5710 -9.5640 C.ar 1 JCH -0.0249
|
| 15 |
+
3 C15 -21.9330 23.1340 -7.1480 C.ar 1 JCH -0.0395
|
| 16 |
+
4 C20 -21.0340 24.2830 -9.5380 C.ar 1 JCH -0.0662
|
| 17 |
+
5 C21 -25.1010 22.3060 -10.6320 C.2 1 JCH 0.0266
|
| 18 |
+
6 C22 -25.5710 21.0250 -10.7870 C.2 1 JCH -0.0630
|
| 19 |
+
7 C24 -20.2580 17.3160 -12.1970 C.2 1 JCH -0.0314
|
| 20 |
+
8 N01 -17.9540 16.1970 -12.5710 N.pl3 1 JCH -0.3099
|
| 21 |
+
9 C02 -18.8390 17.3170 -12.5060 C.2 1 JCH 0.1492
|
| 22 |
+
10 N03 -18.4790 18.5980 -12.7050 N.pl3 1 JCH -0.2070
|
| 23 |
+
11 N04 -19.5660 19.3830 -12.5430 N.2 1 JCH -0.2410
|
| 24 |
+
12 C05 -20.6560 18.5930 -12.2800 C.2 1 JCH 0.0069
|
| 25 |
+
13 C06 -22.0210 19.1240 -11.9640 C.ar 1 JCH -0.0336
|
| 26 |
+
14 C07 -23.1080 18.2720 -11.8870 C.ar 1 JCH -0.0717
|
| 27 |
+
15 C08 -24.3590 18.8020 -11.4990 C.ar 1 JCH -0.0745
|
| 28 |
+
16 C09 -24.4810 20.1920 -11.2000 C.ar 1 JCH -0.0272
|
| 29 |
+
17 N11 -23.7970 22.2860 -10.9250 N.pl3 1 JCH -0.2556
|
| 30 |
+
18 C12 -22.8960 23.4410 -10.8910 C.3 1 JCH 0.0804
|
| 31 |
+
19 C14 -22.6620 22.9730 -8.3930 C.ar 1 JCH -0.0662
|
| 32 |
+
20 C16 -20.7730 23.8570 -7.1330 C.ar 1 JCH 0.0837
|
| 33 |
+
21 O17 -20.0500 24.0240 -5.9270 O.3 1 JCH -0.3257
|
| 34 |
+
22 C18 -20.5030 25.1630 -5.1500 C.3 1 JCH 0.0579
|
| 35 |
+
23 C19 -20.2970 24.4390 -8.2930 C.ar 1 JCH -0.0395
|
| 36 |
+
24 C23 -22.1200 20.4970 -11.6520 C.ar 1 JCH -0.0361
|
| 37 |
+
25 H1 -22.3064 22.6835 -6.2355 H 1 JCH 0.0525
|
| 38 |
+
26 H2 -20.6622 24.7415 -10.4472 H 1 JCH 0.0531
|
| 39 |
+
27 H3 -25.6819 23.1753 -10.3274 H 1 JCH 0.0940
|
| 40 |
+
28 H4 -26.5969 20.6982 -10.6239 H 1 JCH 0.0290
|
| 41 |
+
29 H5 -20.8737 16.4528 -11.9483 H 1 JCH 0.0171
|
| 42 |
+
30 H6 -16.9606 16.3384 -12.8034 H 1 JCH 0.1782
|
| 43 |
+
31 H7 -18.3095 15.2483 -12.3855 H 1 JCH 0.1782
|
| 44 |
+
32 H8 -17.5316 18.9256 -12.9416 H 1 JCH 0.2511
|
| 45 |
+
33 H9 -23.0022 17.2186 -12.1197 H 1 JCH 0.0518
|
| 46 |
+
34 H10 -25.2249 18.1536 -11.4286 H 1 JCH 0.0538
|
| 47 |
+
35 H11 -22.1480 23.3294 -11.6897 H 1 JCH 0.0744
|
| 48 |
+
36 H12 -23.4847 24.3538 -11.0648 H 1 JCH 0.0744
|
| 49 |
+
37 H13 -23.5776 22.3932 -8.4170 H 1 JCH 0.0531
|
| 50 |
+
38 H14 -19.9058 25.2397 -4.2294 H 1 JCH 0.0575
|
| 51 |
+
39 H15 -21.5634 25.0306 -4.8892 H 1 JCH 0.0575
|
| 52 |
+
40 H16 -20.3831 26.0821 -5.7424 H 1 JCH 0.0575
|
| 53 |
+
41 H17 -19.3762 25.0107 -8.2752 H 1 JCH 0.0525
|
| 54 |
+
42 H18 -21.2498 21.1415 -11.7013 H 1 JCH 0.0544
|
| 55 |
+
@<TRIPOS>BOND
|
| 56 |
+
1 1 16 ar
|
| 57 |
+
2 17 1 1
|
| 58 |
+
3 1 24 ar
|
| 59 |
+
4 2 4 ar
|
| 60 |
+
5 18 2 1
|
| 61 |
+
6 2 19 ar
|
| 62 |
+
7 19 3 ar
|
| 63 |
+
8 3 20 ar
|
| 64 |
+
9 4 23 ar
|
| 65 |
+
10 5 6 2
|
| 66 |
+
11 17 5 1
|
| 67 |
+
12 6 16 1
|
| 68 |
+
13 7 9 2
|
| 69 |
+
14 12 7 1
|
| 70 |
+
15 9 8 1
|
| 71 |
+
16 10 9 1
|
| 72 |
+
17 11 10 1
|
| 73 |
+
18 12 11 2
|
| 74 |
+
19 13 12 1
|
| 75 |
+
20 13 14 ar
|
| 76 |
+
21 24 13 ar
|
| 77 |
+
22 15 14 ar
|
| 78 |
+
23 16 15 ar
|
| 79 |
+
24 17 18 1
|
| 80 |
+
25 20 21 1
|
| 81 |
+
26 20 23 ar
|
| 82 |
+
27 21 22 1
|
| 83 |
+
28 3 25 1
|
| 84 |
+
29 4 26 1
|
| 85 |
+
30 5 27 1
|
| 86 |
+
31 6 28 1
|
| 87 |
+
32 7 29 1
|
| 88 |
+
33 8 30 1
|
| 89 |
+
34 8 31 1
|
| 90 |
+
35 10 32 1
|
| 91 |
+
36 14 33 1
|
| 92 |
+
37 15 34 1
|
| 93 |
+
38 18 35 1
|
| 94 |
+
39 18 36 1
|
| 95 |
+
40 19 37 1
|
| 96 |
+
41 22 38 1
|
| 97 |
+
42 22 39 1
|
| 98 |
+
43 22 40 1
|
| 99 |
+
44 23 41 1
|
| 100 |
+
45 24 42 1
|
| 101 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 102 |
+
1 JCH 1
|
| 103 |
+
|
6qqt/6qqt_ligand.sdf
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6qqt_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
41 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-23.3970 21.0180 -11.2690 C 0 0 0 0 0
|
| 6 |
+
-22.1760 23.5710 -9.5640 C 0 0 0 0 0
|
| 7 |
+
-21.9330 23.1340 -7.1480 C 0 0 0 0 0
|
| 8 |
+
-21.0340 24.2830 -9.5380 C 0 0 0 0 0
|
| 9 |
+
-25.1010 22.3060 -10.6320 C 0 0 0 0 0
|
| 10 |
+
-25.5710 21.0250 -10.7870 C 0 0 0 0 0
|
| 11 |
+
-20.2580 17.3160 -12.1970 C 0 0 0 0 0
|
| 12 |
+
-17.9540 16.1970 -12.5710 N 0 0 0 0 0
|
| 13 |
+
-18.8390 17.3170 -12.5060 C 0 0 0 0 0
|
| 14 |
+
-18.4790 18.5980 -12.7050 N 0 0 0 0 0
|
| 15 |
+
-19.5660 19.3830 -12.5430 N 0 0 0 0 0
|
| 16 |
+
-20.6560 18.5930 -12.2800 C 0 0 0 0 0
|
| 17 |
+
-22.0210 19.1240 -11.9640 C 0 0 0 0 0
|
| 18 |
+
-23.1080 18.2720 -11.8870 C 0 0 0 0 0
|
| 19 |
+
-24.3590 18.8020 -11.4990 C 0 0 0 0 0
|
| 20 |
+
-24.4810 20.1920 -11.2000 C 0 0 0 0 0
|
| 21 |
+
-23.7970 22.2860 -10.9250 N 0 0 0 0 0
|
| 22 |
+
-22.8960 23.4410 -10.8910 C 0 0 0 0 0
|
| 23 |
+
-22.6620 22.9730 -8.3930 C 0 0 0 0 0
|
| 24 |
+
-20.7730 23.8570 -7.1330 C 0 0 0 0 0
|
| 25 |
+
-20.0500 24.0240 -5.9270 O 0 0 0 0 0
|
| 26 |
+
-20.5030 25.1630 -5.1500 C 0 0 0 0 0
|
| 27 |
+
-20.2970 24.4390 -8.2930 C 0 0 0 0 0
|
| 28 |
+
-22.1200 20.4970 -11.6520 C 0 0 0 0 0
|
| 29 |
+
-22.3084 22.6810 -6.2304 H 0 0 0 0 0
|
| 30 |
+
-20.6602 24.7441 -10.4522 H 0 0 0 0 0
|
| 31 |
+
-25.6824 23.1761 -10.3271 H 0 0 0 0 0
|
| 32 |
+
-26.5979 20.6979 -10.6237 H 0 0 0 0 0
|
| 33 |
+
-20.8742 16.4520 -11.9481 H 0 0 0 0 0
|
| 34 |
+
-18.3061 15.2575 -12.3873 H 0 0 0 0 0
|
| 35 |
+
-16.9702 16.3370 -12.8011 H 0 0 0 0 0
|
| 36 |
+
-23.0016 17.2127 -12.1210 H 0 0 0 0 0
|
| 37 |
+
-25.2297 18.1500 -11.4282 H 0 0 0 0 0
|
| 38 |
+
-22.1460 23.3075 -11.6706 H 0 0 0 0 0
|
| 39 |
+
-23.4936 24.3402 -11.0406 H 0 0 0 0 0
|
| 40 |
+
-23.5827 22.3900 -8.4172 H 0 0 0 0 0
|
| 41 |
+
-20.3837 26.0730 -5.7381 H 0 0 0 0 0
|
| 42 |
+
-21.5538 25.0306 -4.8923 H 0 0 0 0 0
|
| 43 |
+
-19.9106 25.2379 -4.2381 H 0 0 0 0 0
|
| 44 |
+
-19.3711 25.0139 -8.2751 H 0 0 0 0 0
|
| 45 |
+
-21.2450 21.1450 -11.7015 H 0 0 0 0 0
|
| 46 |
+
1 16 4 0 0 0
|
| 47 |
+
17 1 4 0 0 0
|
| 48 |
+
1 24 4 0 0 0
|
| 49 |
+
2 4 4 0 0 0
|
| 50 |
+
18 2 1 0 0 0
|
| 51 |
+
2 19 4 0 0 0
|
| 52 |
+
19 3 4 0 0 0
|
| 53 |
+
3 20 4 0 0 0
|
| 54 |
+
4 23 4 0 0 0
|
| 55 |
+
5 6 4 0 0 0
|
| 56 |
+
17 5 4 0 0 0
|
| 57 |
+
6 16 4 0 0 0
|
| 58 |
+
7 9 4 0 0 0
|
| 59 |
+
12 7 4 0 0 0
|
| 60 |
+
9 8 1 0 0 0
|
| 61 |
+
10 9 4 0 0 0
|
| 62 |
+
11 10 4 0 0 0
|
| 63 |
+
12 11 4 0 0 0
|
| 64 |
+
13 12 1 0 0 0
|
| 65 |
+
13 14 4 0 0 0
|
| 66 |
+
24 13 4 0 0 0
|
| 67 |
+
15 14 4 0 0 0
|
| 68 |
+
16 15 4 0 0 0
|
| 69 |
+
17 18 1 0 0 0
|
| 70 |
+
20 21 1 0 0 0
|
| 71 |
+
20 23 4 0 0 0
|
| 72 |
+
21 22 1 0 0 0
|
| 73 |
+
3 25 1 0 0 0
|
| 74 |
+
4 26 1 0 0 0
|
| 75 |
+
5 27 1 0 0 0
|
| 76 |
+
6 28 1 0 0 0
|
| 77 |
+
7 29 1 0 0 0
|
| 78 |
+
8 30 1 0 0 0
|
| 79 |
+
8 31 1 0 0 0
|
| 80 |
+
14 32 1 0 0 0
|
| 81 |
+
15 33 1 0 0 0
|
| 82 |
+
18 34 1 0 0 0
|
| 83 |
+
18 35 1 0 0 0
|
| 84 |
+
19 36 1 0 0 0
|
| 85 |
+
22 37 1 0 0 0
|
| 86 |
+
22 38 1 0 0 0
|
| 87 |
+
22 39 1 0 0 0
|
| 88 |
+
23 40 1 0 0 0
|
| 89 |
+
24 41 1 0 0 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
|
6qqt/6qqt_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qqt/6qqt_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qqt/6qqt_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qqt/6qqt_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,67 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6qqt_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 -0.716 -1.744 -0.672 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 2.267 -0.483 -1.332 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 4.509 -0.507 -0.448 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 2.091 0.717 -0.681 1.00 0.00 C
|
| 6 |
+
HETATM 5 C5 UNL 1 0.672 -3.345 -1.181 1.00 0.00 C
|
| 7 |
+
HETATM 6 C6 UNL 1 -0.299 -3.881 -0.371 1.00 0.00 C
|
| 8 |
+
HETATM 7 C7 UNL 1 -4.405 1.044 1.076 1.00 0.00 C
|
| 9 |
+
HETATM 8 N1 UNL 1 -5.817 3.094 1.476 1.00 0.00 N
|
| 10 |
+
HETATM 9 C8 UNL 1 -4.706 2.368 0.917 1.00 0.00 C
|
| 11 |
+
HETATM 10 N2 UNL 1 -3.753 2.890 0.124 1.00 0.00 N
|
| 12 |
+
HETATM 11 N3 UNL 1 -2.885 1.949 -0.208 1.00 0.00 N
|
| 13 |
+
HETATM 12 C9 UNL 1 -3.253 0.803 0.358 1.00 0.00 C
|
| 14 |
+
HETATM 13 C10 UNL 1 -2.580 -0.487 0.253 1.00 0.00 C
|
| 15 |
+
HETATM 14 C11 UNL 1 -3.039 -1.618 0.877 1.00 0.00 C
|
| 16 |
+
HETATM 15 C12 UNL 1 -2.337 -2.818 0.728 1.00 0.00 C
|
| 17 |
+
HETATM 16 C13 UNL 1 -1.193 -2.886 -0.033 1.00 0.00 C
|
| 18 |
+
HETATM 17 N4 UNL 1 0.401 -2.023 -1.358 1.00 0.00 N
|
| 19 |
+
HETATM 18 C14 UNL 1 1.192 -1.115 -2.140 1.00 0.00 C
|
| 20 |
+
HETATM 19 C15 UNL 1 3.514 -1.095 -1.200 1.00 0.00 C
|
| 21 |
+
HETATM 20 C16 UNL 1 4.337 0.693 0.205 1.00 0.00 C
|
| 22 |
+
HETATM 21 O1 UNL 1 5.375 1.237 0.948 1.00 0.00 O
|
| 23 |
+
HETATM 22 C17 UNL 1 5.297 2.443 1.642 1.00 0.00 C
|
| 24 |
+
HETATM 23 C18 UNL 1 3.108 1.299 0.077 1.00 0.00 C
|
| 25 |
+
HETATM 24 C19 UNL 1 -1.422 -0.573 -0.513 1.00 0.00 C
|
| 26 |
+
HETATM 25 H1 UNL 1 5.488 -1.000 -0.352 1.00 0.00 H
|
| 27 |
+
HETATM 26 H2 UNL 1 1.138 1.214 -0.765 1.00 0.00 H
|
| 28 |
+
HETATM 27 H3 UNL 1 1.521 -3.836 -1.627 1.00 0.00 H
|
| 29 |
+
HETATM 28 H4 UNL 1 -0.350 -4.901 -0.057 1.00 0.00 H
|
| 30 |
+
HETATM 29 H5 UNL 1 -4.985 0.346 1.664 1.00 0.00 H
|
| 31 |
+
HETATM 30 H6 UNL 1 -6.669 2.609 1.816 1.00 0.00 H
|
| 32 |
+
HETATM 31 H7 UNL 1 -5.753 4.131 1.533 1.00 0.00 H
|
| 33 |
+
HETATM 32 H8 UNL 1 -3.708 3.895 -0.183 1.00 0.00 H
|
| 34 |
+
HETATM 33 H9 UNL 1 -3.939 -1.551 1.472 1.00 0.00 H
|
| 35 |
+
HETATM 34 H10 UNL 1 -2.707 -3.702 1.223 1.00 0.00 H
|
| 36 |
+
HETATM 35 H11 UNL 1 1.623 -1.696 -2.994 1.00 0.00 H
|
| 37 |
+
HETATM 36 H12 UNL 1 0.534 -0.346 -2.627 1.00 0.00 H
|
| 38 |
+
HETATM 37 H13 UNL 1 3.658 -2.052 -1.718 1.00 0.00 H
|
| 39 |
+
HETATM 38 H14 UNL 1 4.297 2.657 2.022 1.00 0.00 H
|
| 40 |
+
HETATM 39 H15 UNL 1 5.566 3.265 0.917 1.00 0.00 H
|
| 41 |
+
HETATM 40 H16 UNL 1 6.071 2.425 2.461 1.00 0.00 H
|
| 42 |
+
HETATM 41 H17 UNL 1 2.922 2.244 0.571 1.00 0.00 H
|
| 43 |
+
HETATM 42 H18 UNL 1 -1.062 0.335 -1.011 1.00 0.00 H
|
| 44 |
+
CONECT 1 16 16 17 24
|
| 45 |
+
CONECT 2 4 4 18 19
|
| 46 |
+
CONECT 3 19 19 20 25
|
| 47 |
+
CONECT 4 23 26
|
| 48 |
+
CONECT 5 6 6 17 27
|
| 49 |
+
CONECT 6 16 28
|
| 50 |
+
CONECT 7 9 9 12 29
|
| 51 |
+
CONECT 8 9 30 31
|
| 52 |
+
CONECT 9 10
|
| 53 |
+
CONECT 10 11 32
|
| 54 |
+
CONECT 11 12 12
|
| 55 |
+
CONECT 12 13
|
| 56 |
+
CONECT 13 14 24 24
|
| 57 |
+
CONECT 14 15 15 33
|
| 58 |
+
CONECT 15 16 34
|
| 59 |
+
CONECT 17 18
|
| 60 |
+
CONECT 18 35 36
|
| 61 |
+
CONECT 19 37
|
| 62 |
+
CONECT 20 21 23 23
|
| 63 |
+
CONECT 21 22
|
| 64 |
+
CONECT 22 38 39 40
|
| 65 |
+
CONECT 23 41
|
| 66 |
+
CONECT 24 42
|
| 67 |
+
END
|
6qqu/6qqu_ligand.mol2
ADDED
|
@@ -0,0 +1,70 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:16:34 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6qqu_ligand
|
| 7 |
+
26 28 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C10 -23.1680 21.3210 -11.4720 C.ar 1 JF8 0.0647
|
| 14 |
+
2 C13 -25.3330 21.2900 -10.8740 C.2 1 JF8 -0.0628
|
| 15 |
+
3 C15 -19.8650 17.6960 -12.6530 C.2 1 JF8 0.1315
|
| 16 |
+
4 N01 -17.5430 16.7910 -13.0680 N.pl3 1 JF8 -0.2931
|
| 17 |
+
5 C02 -18.4950 17.8540 -12.8620 C.2 1 JF8 0.2018
|
| 18 |
+
6 N03 -18.2200 19.1800 -12.8500 N.pl3 1 JF8 -0.1872
|
| 19 |
+
7 N04 -19.3810 19.8450 -12.6210 N.2 1 JF8 -0.2235
|
| 20 |
+
8 C05 -20.3890 18.9810 -12.5420 C.2 1 JF8 0.0479
|
| 21 |
+
9 C06 -21.7920 19.4670 -12.1890 C.ar 1 JF8 -0.0268
|
| 22 |
+
10 C07 -22.8660 18.5660 -11.9880 C.ar 1 JF8 -0.0705
|
| 23 |
+
11 C08 -24.0990 19.0710 -11.5720 C.ar 1 JF8 -0.0740
|
| 24 |
+
12 C09 -24.2390 20.4650 -11.3110 C.ar 1 JF8 -0.0269
|
| 25 |
+
13 N11 -23.5740 22.5960 -11.1650 N.pl3 1 JF8 -0.2793
|
| 26 |
+
14 C12 -24.8650 22.5940 -10.8060 C.2 1 JF8 0.0223
|
| 27 |
+
15 C14 -21.9010 20.8250 -11.8970 C.ar 1 JF8 -0.0350
|
| 28 |
+
16 C16 -20.5290 16.3430 -12.6320 C.1 1 JF8 0.0465
|
| 29 |
+
17 N17 -20.9760 15.2870 -12.6280 N.1 1 JF8 -0.3806
|
| 30 |
+
18 H1 -26.3418 20.9533 -10.6399 H 1 JF8 0.0292
|
| 31 |
+
19 H2 -16.5477 17.0122 -13.2143 H 1 JF8 0.1876
|
| 32 |
+
20 H3 -17.8582 15.8104 -13.0688 H 1 JF8 0.1876
|
| 33 |
+
21 H4 -17.2937 19.6082 -12.9899 H 1 JF8 0.2579
|
| 34 |
+
22 H5 -22.7329 17.5031 -12.1543 H 1 JF8 0.0523
|
| 35 |
+
23 H6 -24.9460 18.4060 -11.4481 H 1 JF8 0.0539
|
| 36 |
+
24 H7 -22.9738 23.4321 -11.2048 H 1 JF8 0.2270
|
| 37 |
+
25 H8 -25.4468 23.4662 -10.5115 H 1 JF8 0.0940
|
| 38 |
+
26 H9 -21.0466 21.4856 -11.9904 H 1 JF8 0.0552
|
| 39 |
+
@<TRIPOS>BOND
|
| 40 |
+
1 1 12 ar
|
| 41 |
+
2 1 13 1
|
| 42 |
+
3 15 1 ar
|
| 43 |
+
4 12 2 1
|
| 44 |
+
5 2 14 2
|
| 45 |
+
6 3 5 2
|
| 46 |
+
7 8 3 1
|
| 47 |
+
8 3 16 1
|
| 48 |
+
9 5 4 1
|
| 49 |
+
10 6 5 1
|
| 50 |
+
11 7 6 1
|
| 51 |
+
12 8 7 2
|
| 52 |
+
13 9 8 1
|
| 53 |
+
14 9 10 ar
|
| 54 |
+
15 9 15 ar
|
| 55 |
+
16 10 11 ar
|
| 56 |
+
17 11 12 ar
|
| 57 |
+
18 13 14 1
|
| 58 |
+
19 16 17 3
|
| 59 |
+
20 2 18 1
|
| 60 |
+
21 4 19 1
|
| 61 |
+
22 4 20 1
|
| 62 |
+
23 6 21 1
|
| 63 |
+
24 10 22 1
|
| 64 |
+
25 11 23 1
|
| 65 |
+
26 13 24 1
|
| 66 |
+
27 14 25 1
|
| 67 |
+
28 15 26 1
|
| 68 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 69 |
+
1 JF8 1
|
| 70 |
+
|
6qqu/6qqu_ligand.sdf
ADDED
|
@@ -0,0 +1,56 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6qqu_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
24 26 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-23.1680 21.3210 -11.4720 C 0 0 0 0 0
|
| 6 |
+
-25.3330 21.2900 -10.8740 C 0 0 0 0 0
|
| 7 |
+
-19.8650 17.6960 -12.6530 C 0 0 0 0 0
|
| 8 |
+
-17.5430 16.7910 -13.0680 N 0 0 0 0 0
|
| 9 |
+
-18.4950 17.8540 -12.8620 C 0 0 0 0 0
|
| 10 |
+
-18.2200 19.1800 -12.8500 N 0 0 0 0 0
|
| 11 |
+
-19.3810 19.8450 -12.6210 N 0 0 0 0 0
|
| 12 |
+
-20.3890 18.9810 -12.5420 C 0 0 0 0 0
|
| 13 |
+
-21.7920 19.4670 -12.1890 C 0 0 0 0 0
|
| 14 |
+
-22.8660 18.5660 -11.9880 C 0 0 0 0 0
|
| 15 |
+
-24.0990 19.0710 -11.5720 C 0 0 0 0 0
|
| 16 |
+
-24.2390 20.4650 -11.3110 C 0 0 0 0 0
|
| 17 |
+
-23.5740 22.5960 -11.1650 N 0 0 0 0 0
|
| 18 |
+
-24.8650 22.5940 -10.8060 C 0 0 0 0 0
|
| 19 |
+
-21.9010 20.8250 -11.8970 C 0 0 0 0 0
|
| 20 |
+
-20.5290 16.3430 -12.6320 C 0 0 0 0 0
|
| 21 |
+
-20.9760 15.2870 -12.6280 N 0 0 0 0 0
|
| 22 |
+
-26.3428 20.9530 -10.6397 H 0 0 0 0 0
|
| 23 |
+
-17.8551 15.8199 -13.0688 H 0 0 0 0 0
|
| 24 |
+
-16.5574 17.0100 -13.2129 H 0 0 0 0 0
|
| 25 |
+
-22.7322 17.4972 -12.1552 H 0 0 0 0 0
|
| 26 |
+
-24.9507 18.4023 -11.4474 H 0 0 0 0 0
|
| 27 |
+
-25.4473 23.4670 -10.5112 H 0 0 0 0 0
|
| 28 |
+
-21.0419 21.4892 -11.9909 H 0 0 0 0 0
|
| 29 |
+
1 12 4 0 0 0
|
| 30 |
+
1 13 4 0 0 0
|
| 31 |
+
15 1 4 0 0 0
|
| 32 |
+
12 2 4 0 0 0
|
| 33 |
+
2 14 4 0 0 0
|
| 34 |
+
3 5 4 0 0 0
|
| 35 |
+
8 3 4 0 0 0
|
| 36 |
+
3 16 1 0 0 0
|
| 37 |
+
5 4 1 0 0 0
|
| 38 |
+
6 5 4 0 0 0
|
| 39 |
+
7 6 4 0 0 0
|
| 40 |
+
8 7 4 0 0 0
|
| 41 |
+
9 8 1 0 0 0
|
| 42 |
+
9 10 4 0 0 0
|
| 43 |
+
9 15 4 0 0 0
|
| 44 |
+
10 11 4 0 0 0
|
| 45 |
+
11 12 4 0 0 0
|
| 46 |
+
13 14 4 0 0 0
|
| 47 |
+
16 17 3 0 0 0
|
| 48 |
+
2 18 1 0 0 0
|
| 49 |
+
4 19 1 0 0 0
|
| 50 |
+
4 20 1 0 0 0
|
| 51 |
+
10 21 1 0 0 0
|
| 52 |
+
11 22 1 0 0 0
|
| 53 |
+
14 23 1 0 0 0
|
| 54 |
+
15 24 1 0 0 0
|
| 55 |
+
M END
|
| 56 |
+
$$$$
|
6qqu/6qqu_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qqu/6qqu_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qqu/6qqu_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6qqu/6qqu_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,43 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6qqu_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 -2.116 0.503 -0.705 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 -4.173 -0.103 -0.002 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 2.338 -0.190 -0.649 1.00 0.00 C
|
| 5 |
+
HETATM 4 N1 UNL 1 4.807 -0.156 -0.895 1.00 0.00 N
|
| 6 |
+
HETATM 5 C4 UNL 1 3.616 -0.049 -0.126 1.00 0.00 C
|
| 7 |
+
HETATM 6 N2 UNL 1 3.478 0.194 1.185 1.00 0.00 N
|
| 8 |
+
HETATM 7 N3 UNL 1 2.204 0.206 1.465 1.00 0.00 N
|
| 9 |
+
HETATM 8 C5 UNL 1 1.441 -0.023 0.383 1.00 0.00 C
|
| 10 |
+
HETATM 9 C6 UNL 1 -0.020 -0.080 0.335 1.00 0.00 C
|
| 11 |
+
HETATM 10 C7 UNL 1 -0.757 -0.767 1.277 1.00 0.00 C
|
| 12 |
+
HETATM 11 C8 UNL 1 -2.134 -0.845 1.268 1.00 0.00 C
|
| 13 |
+
HETATM 12 C9 UNL 1 -2.835 -0.205 0.268 1.00 0.00 C
|
| 14 |
+
HETATM 13 N4 UNL 1 -3.041 1.007 -1.527 1.00 0.00 N
|
| 15 |
+
HETATM 14 C10 UNL 1 -4.297 0.660 -1.131 1.00 0.00 C
|
| 16 |
+
HETATM 15 C11 UNL 1 -0.738 0.564 -0.672 1.00 0.00 C
|
| 17 |
+
HETATM 16 C12 UNL 1 1.971 -0.462 -2.024 1.00 0.00 C
|
| 18 |
+
HETATM 17 N5 UNL 1 1.665 -0.665 -3.115 1.00 0.00 N
|
| 19 |
+
HETATM 18 H1 UNL 1 -4.975 -0.531 0.554 1.00 0.00 H
|
| 20 |
+
HETATM 19 H2 UNL 1 5.681 -0.499 -0.446 1.00 0.00 H
|
| 21 |
+
HETATM 20 H3 UNL 1 4.817 0.104 -1.902 1.00 0.00 H
|
| 22 |
+
HETATM 21 H4 UNL 1 4.297 0.347 1.848 1.00 0.00 H
|
| 23 |
+
HETATM 22 H5 UNL 1 -0.241 -1.278 2.071 1.00 0.00 H
|
| 24 |
+
HETATM 23 H6 UNL 1 -2.711 -1.384 2.007 1.00 0.00 H
|
| 25 |
+
HETATM 24 H7 UNL 1 -2.840 1.587 -2.359 1.00 0.00 H
|
| 26 |
+
HETATM 25 H8 UNL 1 -5.214 0.949 -1.635 1.00 0.00 H
|
| 27 |
+
HETATM 26 H9 UNL 1 -0.221 1.115 -1.434 1.00 0.00 H
|
| 28 |
+
CONECT 1 12 12 13 15
|
| 29 |
+
CONECT 2 12 14 14 18
|
| 30 |
+
CONECT 3 5 5 8 16
|
| 31 |
+
CONECT 4 5 19 20
|
| 32 |
+
CONECT 5 6
|
| 33 |
+
CONECT 6 7 21
|
| 34 |
+
CONECT 7 8 8
|
| 35 |
+
CONECT 8 9
|
| 36 |
+
CONECT 9 10 15 15
|
| 37 |
+
CONECT 10 11 11 22
|
| 38 |
+
CONECT 11 12 23
|
| 39 |
+
CONECT 13 14 24
|
| 40 |
+
CONECT 14 25
|
| 41 |
+
CONECT 15 26
|
| 42 |
+
CONECT 16 17 17 17
|
| 43 |
+
END
|
6qqv/6qqv_ligand.mol2
ADDED
|
@@ -0,0 +1,97 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:16:35 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6qqv_ligand
|
| 7 |
+
39 42 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C13 -22.0980 -19.2040 12.0460 C.ar 1 JEW -0.0062
|
| 14 |
+
2 C15 -24.4490 -18.8760 11.6380 C.ar 1 JEW -0.0737
|
| 15 |
+
3 C17 -25.6520 -21.0970 10.9190 C.2 1 JEW -0.0621
|
| 16 |
+
4 C20 -20.3180 -17.3510 12.3140 C.2 1 JEW -0.0231
|
| 17 |
+
5 C21 -18.9540 -17.3620 12.6110 C.2 1 JEW 0.0818
|
| 18 |
+
6 N01 -23.9430 -20.7320 8.2270 N.1 1 JEW -0.3348
|
| 19 |
+
7 C02 -23.2950 -21.6680 8.3260 C.1 1 JEW 0.0935
|
| 20 |
+
8 C03 -22.4230 -22.9020 8.4420 C.ar 1 JEW 0.0995
|
| 21 |
+
9 C04 -22.2930 -23.6940 9.5930 C.ar 1 JEW 0.0218
|
| 22 |
+
10 C05 -21.4600 -24.8110 9.5560 C.ar 1 JEW -0.0460
|
| 23 |
+
11 C06 -20.7660 -25.1450 8.4110 C.ar 1 JEW -0.0597
|
| 24 |
+
12 C07 -20.8960 -24.3590 7.2820 C.ar 1 JEW -0.0574
|
| 25 |
+
13 C08 -21.7190 -23.2500 7.2980 C.ar 1 JEW -0.0333
|
| 26 |
+
14 C09 -22.9850 -23.4770 10.9290 C.3 1 JEW 0.0924
|
| 27 |
+
15 N10 -23.8550 -22.3490 11.0030 N.pl3 1 JEW -0.2518
|
| 28 |
+
16 C11 -23.4580 -21.0820 11.3580 C.ar 1 JEW 0.0697
|
| 29 |
+
17 C12 -22.1910 -20.5520 11.7160 C.ar 1 JEW -0.0322
|
| 30 |
+
18 C14 -23.2070 -18.3520 11.9990 C.ar 1 JEW -0.0681
|
| 31 |
+
19 C16 -24.5600 -20.2530 11.3220 C.ar 1 JEW -0.0263
|
| 32 |
+
20 C18 -25.1630 -22.3810 10.7420 C.2 1 JEW 0.0278
|
| 33 |
+
21 C19 -20.7350 -18.6650 12.3610 C.2 1 JEW 0.0733
|
| 34 |
+
22 N22 -18.5970 -18.6530 12.7870 N.2 1 JEW -0.2235
|
| 35 |
+
23 N23 -19.6880 -19.4450 12.6230 N.pl3 1 JEW -0.2335
|
| 36 |
+
24 N24 -18.0690 -16.2460 12.7120 N.pl3 1 JEW -0.3373
|
| 37 |
+
25 H1 -25.3221 -18.2347 11.5996 H 1 JEW 0.0540
|
| 38 |
+
26 H2 -26.6847 -20.7815 10.7774 H 1 JEW 0.0293
|
| 39 |
+
27 H3 -20.9306 -16.4790 12.0899 H 1 JEW 0.0316
|
| 40 |
+
28 H4 -21.3556 -25.4276 10.4414 H 1 JEW 0.0582
|
| 41 |
+
29 H5 -20.1234 -26.0179 8.3973 H 1 JEW 0.0671
|
| 42 |
+
30 H6 -20.3502 -24.6137 6.3807 H 1 JEW 0.0584
|
| 43 |
+
31 H7 -21.8163 -22.6433 6.4049 H 1 JEW 0.0699
|
| 44 |
+
32 H8 -22.2063 -23.3531 11.6959 H 1 JEW 0.0793
|
| 45 |
+
33 H9 -23.5788 -24.3759 11.1512 H 1 JEW 0.0793
|
| 46 |
+
34 H10 -21.3119 -21.1861 11.7320 H 1 JEW 0.0554
|
| 47 |
+
35 H11 -23.1029 -17.3002 12.2395 H 1 JEW 0.0525
|
| 48 |
+
36 H12 -25.7400 -23.2554 10.4446 H 1 JEW 0.0946
|
| 49 |
+
37 H13 -19.7030 -20.4727 12.6898 H 1 JEW 0.2442
|
| 50 |
+
38 H14 -17.0757 -16.3954 12.9398 H 1 JEW 0.1678
|
| 51 |
+
39 H15 -18.4239 -15.2916 12.5570 H 1 JEW 0.1678
|
| 52 |
+
@<TRIPOS>BOND
|
| 53 |
+
1 1 17 ar
|
| 54 |
+
2 18 1 ar
|
| 55 |
+
3 1 21 1
|
| 56 |
+
4 2 18 ar
|
| 57 |
+
5 19 2 ar
|
| 58 |
+
6 3 19 1
|
| 59 |
+
7 20 3 2
|
| 60 |
+
8 4 5 1
|
| 61 |
+
9 21 4 2
|
| 62 |
+
10 5 22 2
|
| 63 |
+
11 5 24 1
|
| 64 |
+
12 7 6 3
|
| 65 |
+
13 8 7 1
|
| 66 |
+
14 9 8 ar
|
| 67 |
+
15 8 13 ar
|
| 68 |
+
16 9 10 ar
|
| 69 |
+
17 14 9 1
|
| 70 |
+
18 10 11 ar
|
| 71 |
+
19 11 12 ar
|
| 72 |
+
20 13 12 ar
|
| 73 |
+
21 15 14 1
|
| 74 |
+
22 15 16 1
|
| 75 |
+
23 15 20 1
|
| 76 |
+
24 16 17 ar
|
| 77 |
+
25 16 19 ar
|
| 78 |
+
26 21 23 1
|
| 79 |
+
27 22 23 1
|
| 80 |
+
28 2 25 1
|
| 81 |
+
29 3 26 1
|
| 82 |
+
30 4 27 1
|
| 83 |
+
31 10 28 1
|
| 84 |
+
32 11 29 1
|
| 85 |
+
33 12 30 1
|
| 86 |
+
34 13 31 1
|
| 87 |
+
35 14 32 1
|
| 88 |
+
36 14 33 1
|
| 89 |
+
37 17 34 1
|
| 90 |
+
38 18 35 1
|
| 91 |
+
39 20 36 1
|
| 92 |
+
40 23 37 1
|
| 93 |
+
41 24 38 1
|
| 94 |
+
42 24 39 1
|
| 95 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 96 |
+
1 JEW 1
|
| 97 |
+
|
6qqv/6qqv_ligand.sdf
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6qqv_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
38 41 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-22.0980 -19.2040 12.0460 C 0 0 0 0 0
|
| 6 |
+
-24.4490 -18.8760 11.6380 C 0 0 0 0 0
|
| 7 |
+
-25.6520 -21.0970 10.9190 C 0 0 0 0 0
|
| 8 |
+
-20.3180 -17.3510 12.3140 C 0 0 0 0 0
|
| 9 |
+
-18.9540 -17.3620 12.6110 C 0 0 0 0 0
|
| 10 |
+
-23.9430 -20.7320 8.2270 N 0 0 0 0 0
|
| 11 |
+
-23.2950 -21.6680 8.3260 C 0 0 0 0 0
|
| 12 |
+
-22.4230 -22.9020 8.4420 C 0 0 0 0 0
|
| 13 |
+
-22.2930 -23.6940 9.5930 C 0 0 0 0 0
|
| 14 |
+
-21.4600 -24.8110 9.5560 C 0 0 0 0 0
|
| 15 |
+
-20.7660 -25.1450 8.4110 C 0 0 0 0 0
|
| 16 |
+
-20.8960 -24.3590 7.2820 C 0 0 0 0 0
|
| 17 |
+
-21.7190 -23.2500 7.2980 C 0 0 0 0 0
|
| 18 |
+
-22.9850 -23.4770 10.9290 C 0 0 0 0 0
|
| 19 |
+
-23.8550 -22.3490 11.0030 N 0 0 0 0 0
|
| 20 |
+
-23.4580 -21.0820 11.3580 C 0 0 0 0 0
|
| 21 |
+
-22.1910 -20.5520 11.7160 C 0 0 0 0 0
|
| 22 |
+
-23.2070 -18.3520 11.9990 C 0 0 0 0 0
|
| 23 |
+
-24.5600 -20.2530 11.3220 C 0 0 0 0 0
|
| 24 |
+
-25.1630 -22.3810 10.7420 C 0 0 0 0 0
|
| 25 |
+
-20.7350 -18.6650 12.3610 C 0 0 0 0 0
|
| 26 |
+
-18.5970 -18.6530 12.7870 N 0 0 0 0 0
|
| 27 |
+
-19.6880 -19.4450 12.6230 N 0 0 0 0 0
|
| 28 |
+
-18.0690 -16.2460 12.7120 N 0 0 0 0 0
|
| 29 |
+
-25.3269 -18.2311 11.5994 H 0 0 0 0 0
|
| 30 |
+
-26.6856 -20.7813 10.7773 H 0 0 0 0 0
|
| 31 |
+
-20.9312 -16.4782 12.0897 H 0 0 0 0 0
|
| 32 |
+
-21.3550 -25.4310 10.4463 H 0 0 0 0 0
|
| 33 |
+
-20.1198 -26.0227 8.3973 H 0 0 0 0 0
|
| 34 |
+
-20.3472 -24.6151 6.3757 H 0 0 0 0 0
|
| 35 |
+
-21.8168 -22.6400 6.4000 H 0 0 0 0 0
|
| 36 |
+
-22.1950 -23.3042 11.6598 H 0 0 0 0 0
|
| 37 |
+
-23.6064 -24.3561 11.0996 H 0 0 0 0 0
|
| 38 |
+
-21.3071 -21.1896 11.7320 H 0 0 0 0 0
|
| 39 |
+
-23.1023 -17.2943 12.2409 H 0 0 0 0 0
|
| 40 |
+
-25.7405 -23.2562 10.4443 H 0 0 0 0 0
|
| 41 |
+
-18.4205 -15.3009 12.5585 H 0 0 0 0 0
|
| 42 |
+
-17.0853 -16.3939 12.9376 H 0 0 0 0 0
|
| 43 |
+
1 17 4 0 0 0
|
| 44 |
+
18 1 4 0 0 0
|
| 45 |
+
1 21 1 0 0 0
|
| 46 |
+
2 18 4 0 0 0
|
| 47 |
+
19 2 4 0 0 0
|
| 48 |
+
3 19 4 0 0 0
|
| 49 |
+
20 3 4 0 0 0
|
| 50 |
+
4 5 4 0 0 0
|
| 51 |
+
21 4 4 0 0 0
|
| 52 |
+
5 22 4 0 0 0
|
| 53 |
+
5 24 1 0 0 0
|
| 54 |
+
7 6 3 0 0 0
|
| 55 |
+
8 7 1 0 0 0
|
| 56 |
+
9 8 4 0 0 0
|
| 57 |
+
8 13 4 0 0 0
|
| 58 |
+
9 10 4 0 0 0
|
| 59 |
+
14 9 1 0 0 0
|
| 60 |
+
10 11 4 0 0 0
|
| 61 |
+
11 12 4 0 0 0
|
| 62 |
+
13 12 4 0 0 0
|
| 63 |
+
15 14 1 0 0 0
|
| 64 |
+
15 16 4 0 0 0
|
| 65 |
+
15 20 4 0 0 0
|
| 66 |
+
16 17 4 0 0 0
|
| 67 |
+
16 19 4 0 0 0
|
| 68 |
+
21 23 4 0 0 0
|
| 69 |
+
22 23 4 0 0 0
|
| 70 |
+
2 25 1 0 0 0
|
| 71 |
+
3 26 1 0 0 0
|
| 72 |
+
4 27 1 0 0 0
|
| 73 |
+
10 28 1 0 0 0
|
| 74 |
+
11 29 1 0 0 0
|
| 75 |
+
12 30 1 0 0 0
|
| 76 |
+
13 31 1 0 0 0
|
| 77 |
+
14 32 1 0 0 0
|
| 78 |
+
14 33 1 0 0 0
|
| 79 |
+
17 34 1 0 0 0
|
| 80 |
+
18 35 1 0 0 0
|
| 81 |
+
20 36 1 0 0 0
|
| 82 |
+
24 37 1 0 0 0
|
| 83 |
+
24 38 1 0 0 0
|
| 84 |
+
M END
|
| 85 |
+
$$$$
|