Add batch 71
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1ayu/1ayu_ligand.mol2 +189 -0
- 1ayu/1ayu_ligand.sdf +179 -0
- 1ayu/1ayu_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ayu/1ayu_protein_processed_fix.pdb +0 -0
- 1fzm/1fzm_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1fzm/1fzm_protein_processed_fix.pdb +0 -0
- 1gym/1gym_ligand.mol2 +111 -0
- 1gym/1gym_ligand.sdf +101 -0
- 1gym/1gym_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1gym/1gym_protein_processed_fix.pdb +0 -0
- 1hyo/1hyo_ligand.mol2 +51 -0
- 1hyo/1hyo_ligand.sdf +45 -0
- 1hyo/1hyo_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1hyo/1hyo_protein_processed_fix.pdb +0 -0
- 1iih/1iih_ligand.mol2 +45 -0
- 1iih/1iih_ligand.sdf +41 -0
- 1iih/1iih_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1iih/1iih_protein_processed_fix.pdb +0 -0
- 1maw/1maw_ligand.mol2 +104 -0
- 1maw/1maw_ligand.sdf +102 -0
- 1maw/1maw_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1maw/1maw_protein_processed_fix.pdb +0 -0
- 1n0t/1n0t_ligand.mol2 +92 -0
- 1n0t/1n0t_ligand.sdf +88 -0
- 1n0t/1n0t_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1n0t/1n0t_protein_processed_fix.pdb +0 -0
- 1o0n/1o0n_ligand.mol2 +81 -0
- 1o0n/1o0n_ligand.sdf +75 -0
- 1o0n/1o0n_protein_esmfold_aligned_tr_fix.pdb +962 -0
- 1o0n/1o0n_protein_processed_fix.pdb +0 -0
- 1oim/1oim_ligand.mol2 +66 -0
- 1oim/1oim_ligand.sdf +56 -0
- 1oim/1oim_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1oim/1oim_protein_processed_fix.pdb +0 -0
- 1sri/1sri_ligand.mol2 +83 -0
- 1sri/1sri_ligand.sdf +75 -0
- 1sri/1sri_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1sri/1sri_protein_processed_fix.pdb +0 -0
- 1tl9/1tl9_ligand.mol2 +157 -0
- 1tl9/1tl9_ligand.sdf +145 -0
- 1tl9/1tl9_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1tl9/1tl9_protein_processed_fix.pdb +0 -0
- 1xap/1xap_ligand.mol2 +124 -0
- 1xap/1xap_ligand.sdf +116 -0
- 1xap/1xap_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1xap/1xap_protein_processed_fix.pdb +0 -0
- 1y3a/1y3a_ligand.mol2 +435 -0
- 1y3a/1y3a_ligand.sdf +429 -0
- 1y3a/1y3a_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1y3a/1y3a_protein_processed_fix.pdb +0 -0
1ayu/1ayu_ligand.mol2
ADDED
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@@ -0,0 +1,189 @@
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ayu_ligand
|
| 7 |
+
86 87 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -28.2820 -9.3100 55.9360 C.ar 1 INA -0.0687
|
| 14 |
+
2 C2 -28.0700 -9.0330 57.3050 C.ar 1 INA -0.0685
|
| 15 |
+
3 C3 -27.1110 -9.7750 58.0320 C.ar 1 INA -0.0578
|
| 16 |
+
4 C4 -26.3680 -10.7820 57.4040 C.ar 1 INA -0.0130
|
| 17 |
+
5 C5 -26.5940 -11.0480 56.0460 C.ar 1 INA -0.0578
|
| 18 |
+
6 C6 -27.5420 -10.3210 55.3100 C.ar 1 INA -0.0685
|
| 19 |
+
7 C7 -25.3120 -11.5370 58.1580 C.3 1 INA 0.1113
|
| 20 |
+
8 O8 -24.1910 -11.6800 57.2390 O.3 1 INA -0.2506
|
| 21 |
+
9 C9 -23.2880 -12.7900 57.2000 C.2 1 INA 0.3239
|
| 22 |
+
10 O10 -22.4970 -12.9940 58.1330 O.2 1 INA -0.3773
|
| 23 |
+
11 C11 -22.4530 -14.7080 55.8770 C.3 1 INA 0.1373
|
| 24 |
+
12 C12 -21.0470 -14.4730 56.4770 C.3 1 INA -0.0099
|
| 25 |
+
13 C13 -20.1070 -13.3840 55.9210 C.3 1 INA -0.0425
|
| 26 |
+
14 C14 -19.1460 -12.9150 57.0060 C.3 1 INA -0.0625
|
| 27 |
+
15 C15 -20.8270 -12.1730 55.2290 C.3 1 INA -0.0625
|
| 28 |
+
16 C16 -23.0030 -16.0560 56.3450 C.2 1 INA 0.2389
|
| 29 |
+
17 O17 -24.1580 -16.1470 56.7540 O.2 1 INA -0.3898
|
| 30 |
+
18 N18 -22.1920 -17.1740 56.3040 N.am 1 INA -0.2435
|
| 31 |
+
19 N19 -22.6240 -18.5340 56.7420 N.4 1 INA 0.4136
|
| 32 |
+
20 N20 -23.3360 -13.5520 56.1020 N.am 1 INA -0.2409
|
| 33 |
+
21 C21 -22.0890 -18.8520 58.1360 C.3 1 INA 0.1595
|
| 34 |
+
22 O22 -22.1020 -17.8040 58.7500 O.3 1 INA -0.3109
|
| 35 |
+
23 C23 -12.7780 -27.3050 59.7650 C.ar 1 INA -0.0687
|
| 36 |
+
24 C24 -13.7500 -26.7990 60.6230 C.ar 1 INA -0.0685
|
| 37 |
+
25 C25 -14.6140 -25.7910 60.1720 C.ar 1 INA -0.0578
|
| 38 |
+
26 C26 -14.5160 -25.2870 58.8790 C.ar 1 INA -0.0130
|
| 39 |
+
27 C27 -13.5360 -25.8050 58.0310 C.ar 1 INA -0.0578
|
| 40 |
+
28 C28 -12.6670 -26.8090 58.4710 C.ar 1 INA -0.0685
|
| 41 |
+
29 C29 -15.4520 -24.2110 58.4000 C.3 1 INA 0.1113
|
| 42 |
+
30 O30 -16.5230 -24.5800 57.4870 O.3 1 INA -0.2506
|
| 43 |
+
31 C31 -17.5580 -23.6630 57.0520 C.2 1 INA 0.3239
|
| 44 |
+
32 O32 -17.3200 -22.7410 56.2670 O.2 1 INA -0.3773
|
| 45 |
+
33 C33 -19.9480 -23.0860 57.1840 C.3 1 INA 0.1373
|
| 46 |
+
34 C34 -21.2310 -23.9020 57.3480 C.3 1 INA -0.0099
|
| 47 |
+
35 C35 -21.1050 -25.2520 58.0350 C.3 1 INA -0.0425
|
| 48 |
+
36 C36 -22.3150 -25.5920 58.8880 C.3 1 INA -0.0625
|
| 49 |
+
37 C37 -20.8400 -26.3110 56.9880 C.3 1 INA -0.0625
|
| 50 |
+
38 C38 -20.0660 -21.8310 58.0300 C.2 1 INA 0.2389
|
| 51 |
+
39 O39 -19.7360 -21.8580 59.2160 O.2 1 INA -0.3898
|
| 52 |
+
40 N40 -20.5580 -20.7030 57.4300 N.am 1 INA -0.2435
|
| 53 |
+
41 N41 -20.7040 -19.4360 58.2090 N.4 1 INA 0.4136
|
| 54 |
+
42 N42 -18.7790 -23.8960 57.5410 N.am 1 INA -0.2409
|
| 55 |
+
43 H1 -29.0140 -8.7427 55.3727 H 1 INA 0.0559
|
| 56 |
+
44 H2 -28.6410 -8.2537 57.7966 H 1 INA 0.0599
|
| 57 |
+
45 H3 -26.9498 -9.5629 59.0828 H 1 INA 0.0557
|
| 58 |
+
46 H4 -26.0257 -11.8300 55.5555 H 1 INA 0.0557
|
| 59 |
+
47 H5 -27.7011 -10.5411 54.2606 H 1 INA 0.0599
|
| 60 |
+
48 H6 -25.6892 -12.5257 58.4582 H 1 INA 0.0776
|
| 61 |
+
49 H7 -25.0045 -10.9749 59.0521 H 1 INA 0.0776
|
| 62 |
+
50 H8 -22.3295 -14.7871 54.7868 H 1 INA 0.0801
|
| 63 |
+
51 H9 -20.5065 -15.4266 56.3847 H 1 INA 0.0315
|
| 64 |
+
52 H10 -21.1985 -14.2389 57.5411 H 1 INA 0.0315
|
| 65 |
+
53 H11 -19.5016 -13.8665 55.1395 H 1 INA 0.0298
|
| 66 |
+
54 H12 -18.4818 -12.1393 56.5972 H 1 INA 0.0232
|
| 67 |
+
55 H13 -18.5437 -13.7665 57.3554 H 1 INA 0.0232
|
| 68 |
+
56 H14 -19.7186 -12.5005 57.8488 H 1 INA 0.0232
|
| 69 |
+
57 H15 -21.5111 -12.5477 54.4534 H 1 INA 0.0232
|
| 70 |
+
58 H16 -20.0760 -11.5144 54.7683 H 1 INA 0.0232
|
| 71 |
+
59 H17 -21.3985 -11.6082 55.9802 H 1 INA 0.0232
|
| 72 |
+
60 H18 -21.2593 -17.0654 55.9601 H 1 INA 0.2386
|
| 73 |
+
61 H19 -22.2732 -19.2179 56.0898 H 1 INA 0.2385
|
| 74 |
+
62 H20 -23.6312 -18.5711 56.7585 H 1 INA 0.2385
|
| 75 |
+
63 H21 -24.0072 -13.3244 55.3966 H 1 INA 0.1899
|
| 76 |
+
64 H22 -22.7767 -19.5677 58.6101 H 1 INA 0.1868
|
| 77 |
+
65 H23 -21.7757 -17.9499 59.6302 H 1 INA 0.2213
|
| 78 |
+
66 H24 -12.1076 -28.0857 60.1056 H 1 INA 0.0559
|
| 79 |
+
67 H25 -13.8385 -27.1817 61.6333 H 1 INA 0.0599
|
| 80 |
+
68 H26 -15.3705 -25.3981 60.8416 H 1 INA 0.0557
|
| 81 |
+
69 H27 -13.4472 -25.4249 57.0197 H 1 INA 0.0557
|
| 82 |
+
70 H28 -11.9076 -27.2000 57.8035 H 1 INA 0.0599
|
| 83 |
+
71 H29 -14.8403 -23.4503 57.8928 H 1 INA 0.0776
|
| 84 |
+
72 H30 -15.9223 -23.7691 59.2908 H 1 INA 0.0776
|
| 85 |
+
73 H31 -19.8477 -22.7876 56.1300 H 1 INA 0.0801
|
| 86 |
+
74 H32 -21.6436 -24.0777 56.3436 H 1 INA 0.0315
|
| 87 |
+
75 H33 -21.9376 -23.2959 57.9339 H 1 INA 0.0315
|
| 88 |
+
76 H34 -20.2338 -25.2097 58.7052 H 1 INA 0.0298
|
| 89 |
+
77 H35 -22.1675 -26.5755 59.3580 H 1 INA 0.0232
|
| 90 |
+
78 H36 -23.2140 -25.6194 58.2548 H 1 INA 0.0232
|
| 91 |
+
79 H37 -22.4396 -24.8274 59.6689 H 1 INA 0.0232
|
| 92 |
+
80 H38 -19.9586 -26.0271 56.3942 H 1 INA 0.0232
|
| 93 |
+
81 H39 -21.7145 -26.3998 56.3267 H 1 INA 0.0232
|
| 94 |
+
82 H40 -20.6540 -27.2763 57.4816 H 1 INA 0.0232
|
| 95 |
+
83 H41 -20.8210 -20.7270 56.4655 H 1 INA 0.2386
|
| 96 |
+
84 H42 -20.4872 -19.6269 59.1747 H 1 INA 0.2385
|
| 97 |
+
85 H43 -20.0513 -18.7593 57.8454 H 1 INA 0.2385
|
| 98 |
+
86 H44 -18.9013 -24.6565 58.1788 H 1 INA 0.1899
|
| 99 |
+
@<TRIPOS>BOND
|
| 100 |
+
1 2 1 ar
|
| 101 |
+
2 6 1 ar
|
| 102 |
+
3 3 2 ar
|
| 103 |
+
4 4 3 ar
|
| 104 |
+
5 4 5 ar
|
| 105 |
+
6 7 4 1
|
| 106 |
+
7 5 6 ar
|
| 107 |
+
8 8 7 1
|
| 108 |
+
9 9 8 1
|
| 109 |
+
10 9 10 2
|
| 110 |
+
11 20 9 am
|
| 111 |
+
12 11 12 1
|
| 112 |
+
13 16 11 1
|
| 113 |
+
14 11 20 1
|
| 114 |
+
15 12 13 1
|
| 115 |
+
16 13 14 1
|
| 116 |
+
17 13 15 1
|
| 117 |
+
18 16 17 2
|
| 118 |
+
19 18 16 am
|
| 119 |
+
20 19 18 1
|
| 120 |
+
21 21 19 1
|
| 121 |
+
22 21 22 1
|
| 122 |
+
23 41 21 1
|
| 123 |
+
24 24 23 ar
|
| 124 |
+
25 28 23 ar
|
| 125 |
+
26 25 24 ar
|
| 126 |
+
27 26 25 ar
|
| 127 |
+
28 26 27 ar
|
| 128 |
+
29 29 26 1
|
| 129 |
+
30 27 28 ar
|
| 130 |
+
31 30 29 1
|
| 131 |
+
32 31 30 1
|
| 132 |
+
33 31 32 2
|
| 133 |
+
34 42 31 am
|
| 134 |
+
35 33 34 1
|
| 135 |
+
36 38 33 1
|
| 136 |
+
37 33 42 1
|
| 137 |
+
38 34 35 1
|
| 138 |
+
39 35 36 1
|
| 139 |
+
40 35 37 1
|
| 140 |
+
41 38 39 2
|
| 141 |
+
42 40 38 am
|
| 142 |
+
43 40 41 1
|
| 143 |
+
44 1 43 1
|
| 144 |
+
45 2 44 1
|
| 145 |
+
46 3 45 1
|
| 146 |
+
47 5 46 1
|
| 147 |
+
48 6 47 1
|
| 148 |
+
49 7 48 1
|
| 149 |
+
50 7 49 1
|
| 150 |
+
51 11 50 1
|
| 151 |
+
52 12 51 1
|
| 152 |
+
53 12 52 1
|
| 153 |
+
54 13 53 1
|
| 154 |
+
55 14 54 1
|
| 155 |
+
56 14 55 1
|
| 156 |
+
57 14 56 1
|
| 157 |
+
58 15 57 1
|
| 158 |
+
59 15 58 1
|
| 159 |
+
60 15 59 1
|
| 160 |
+
61 18 60 1
|
| 161 |
+
62 19 61 1
|
| 162 |
+
63 19 62 1
|
| 163 |
+
64 20 63 1
|
| 164 |
+
65 21 64 1
|
| 165 |
+
66 22 65 1
|
| 166 |
+
67 23 66 1
|
| 167 |
+
68 24 67 1
|
| 168 |
+
69 25 68 1
|
| 169 |
+
70 27 69 1
|
| 170 |
+
71 28 70 1
|
| 171 |
+
72 29 71 1
|
| 172 |
+
73 29 72 1
|
| 173 |
+
74 33 73 1
|
| 174 |
+
75 34 74 1
|
| 175 |
+
76 34 75 1
|
| 176 |
+
77 35 76 1
|
| 177 |
+
78 36 77 1
|
| 178 |
+
79 36 78 1
|
| 179 |
+
80 36 79 1
|
| 180 |
+
81 37 80 1
|
| 181 |
+
82 37 81 1
|
| 182 |
+
83 37 82 1
|
| 183 |
+
84 40 83 1
|
| 184 |
+
85 41 84 1
|
| 185 |
+
86 41 85 1
|
| 186 |
+
87 42 86 1
|
| 187 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 188 |
+
1 INA 1
|
| 189 |
+
|
1ayu/1ayu_ligand.sdf
ADDED
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@@ -0,0 +1,179 @@
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|
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|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ayu_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
86 87 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-28.2820 -9.3100 55.9360 C 0 0 0 0 0
|
| 6 |
+
-28.0700 -9.0330 57.3050 C 0 0 0 0 0
|
| 7 |
+
-27.1110 -9.7750 58.0320 C 0 0 0 0 0
|
| 8 |
+
-26.3680 -10.7820 57.4040 C 0 0 0 0 0
|
| 9 |
+
-26.5940 -11.0480 56.0460 C 0 0 0 0 0
|
| 10 |
+
-27.5420 -10.3210 55.3100 C 0 0 0 0 0
|
| 11 |
+
-25.3120 -11.5370 58.1580 C 0 0 0 0 0
|
| 12 |
+
-24.1910 -11.6800 57.2390 O 0 0 0 0 0
|
| 13 |
+
-23.2880 -12.7900 57.2000 C 0 0 0 0 0
|
| 14 |
+
-22.4970 -12.9940 58.1330 O 0 0 0 0 0
|
| 15 |
+
-22.4530 -14.7080 55.8770 C 0 0 0 0 0
|
| 16 |
+
-21.0470 -14.4730 56.4770 C 0 0 0 0 0
|
| 17 |
+
-20.1070 -13.3840 55.9210 C 0 0 0 0 0
|
| 18 |
+
-19.1460 -12.9150 57.0060 C 0 0 0 0 0
|
| 19 |
+
-20.8270 -12.1730 55.2290 C 0 0 0 0 0
|
| 20 |
+
-23.0030 -16.0560 56.3450 C 0 0 0 0 0
|
| 21 |
+
-24.1580 -16.1470 56.7540 O 0 0 0 0 0
|
| 22 |
+
-22.1920 -17.1740 56.3040 N 0 0 0 0 0
|
| 23 |
+
-22.6240 -18.5340 56.7420 N 0 3 0 0 0
|
| 24 |
+
-23.3360 -13.5520 56.1020 N 0 0 0 0 0
|
| 25 |
+
-22.0890 -18.8520 58.1360 C 0 0 0 0 0
|
| 26 |
+
-22.1020 -17.8040 58.7500 O 0 0 0 0 0
|
| 27 |
+
-12.7780 -27.3050 59.7650 C 0 0 0 0 0
|
| 28 |
+
-13.7500 -26.7990 60.6230 C 0 0 0 0 0
|
| 29 |
+
-14.6140 -25.7910 60.1720 C 0 0 0 0 0
|
| 30 |
+
-14.5160 -25.2870 58.8790 C 0 0 0 0 0
|
| 31 |
+
-13.5360 -25.8050 58.0310 C 0 0 0 0 0
|
| 32 |
+
-12.6670 -26.8090 58.4710 C 0 0 0 0 0
|
| 33 |
+
-15.4520 -24.2110 58.4000 C 0 0 0 0 0
|
| 34 |
+
-16.5230 -24.5800 57.4870 O 0 0 0 0 0
|
| 35 |
+
-17.5580 -23.6630 57.0520 C 0 0 0 0 0
|
| 36 |
+
-17.3200 -22.7410 56.2670 O 0 0 0 0 0
|
| 37 |
+
-19.9480 -23.0860 57.1840 C 0 0 0 0 0
|
| 38 |
+
-21.2310 -23.9020 57.3480 C 0 0 0 0 0
|
| 39 |
+
-21.1050 -25.2520 58.0350 C 0 0 0 0 0
|
| 40 |
+
-22.3150 -25.5920 58.8880 C 0 0 0 0 0
|
| 41 |
+
-20.8400 -26.3110 56.9880 C 0 0 0 0 0
|
| 42 |
+
-20.0660 -21.8310 58.0300 C 0 0 0 0 0
|
| 43 |
+
-19.7360 -21.8580 59.2160 O 0 0 0 0 0
|
| 44 |
+
-20.5580 -20.7030 57.4300 N 0 0 0 0 0
|
| 45 |
+
-20.7040 -19.4360 58.2090 N 0 3 0 0 0
|
| 46 |
+
-18.7790 -23.8960 57.5410 N 0 0 0 0 0
|
| 47 |
+
-29.0181 -8.7395 55.3696 H 0 0 0 0 0
|
| 48 |
+
-28.6442 -8.2494 57.7994 H 0 0 0 0 0
|
| 49 |
+
-26.9489 -9.5617 59.0886 H 0 0 0 0 0
|
| 50 |
+
-26.0225 -11.8343 55.5528 H 0 0 0 0 0
|
| 51 |
+
-27.7019 -10.5423 54.2548 H 0 0 0 0 0
|
| 52 |
+
-25.6797 -12.5086 58.4880 H 0 0 0 0 0
|
| 53 |
+
-25.0165 -11.0066 59.0632 H 0 0 0 0 0
|
| 54 |
+
-22.3883 -14.7796 54.7913 H 0 0 0 0 0
|
| 55 |
+
-20.5175 -15.4036 56.2729 H 0 0 0 0 0
|
| 56 |
+
-21.2500 -14.1464 57.4969 H 0 0 0 0 0
|
| 57 |
+
-19.5490 -13.8603 55.1148 H 0 0 0 0 0
|
| 58 |
+
-19.7145 -12.5045 57.8405 H 0 0 0 0 0
|
| 59 |
+
-18.5498 -13.7596 57.3514 H 0 0 0 0 0
|
| 60 |
+
-18.4884 -12.1465 56.5997 H 0 0 0 0 0
|
| 61 |
+
-21.4169 -12.5355 54.3871 H 0 0 0 0 0
|
| 62 |
+
-21.4821 -11.6820 55.9486 H 0 0 0 0 0
|
| 63 |
+
-20.0803 -11.4635 54.8724 H 0 0 0 0 0
|
| 64 |
+
-21.2406 -17.0632 55.9532 H 0 0 0 0 0
|
| 65 |
+
-22.2574 -19.2225 56.0847 H 0 0 0 0 0
|
| 66 |
+
-23.6433 -18.5624 56.7672 H 0 0 0 0 0
|
| 67 |
+
-24.0207 -13.3198 55.3825 H 0 0 0 0 0
|
| 68 |
+
-22.7286 -19.6332 58.5468 H 0 0 0 0 0
|
| 69 |
+
-21.7722 -17.9514 59.6395 H 0 0 0 0 0
|
| 70 |
+
-12.1039 -28.0901 60.1075 H 0 0 0 0 0
|
| 71 |
+
-13.8390 -27.1838 61.6389 H 0 0 0 0 0
|
| 72 |
+
-15.3747 -25.3959 60.8453 H 0 0 0 0 0
|
| 73 |
+
-13.4467 -25.4228 57.0141 H 0 0 0 0 0
|
| 74 |
+
-11.9034 -27.2021 57.7998 H 0 0 0 0 0
|
| 75 |
+
-14.8258 -23.5168 57.8396 H 0 0 0 0 0
|
| 76 |
+
-15.9540 -23.8492 59.2973 H 0 0 0 0 0
|
| 77 |
+
-19.8112 -22.7891 56.1442 H 0 0 0 0 0
|
| 78 |
+
-21.5814 -24.1131 56.3377 H 0 0 0 0 0
|
| 79 |
+
-21.8854 -23.3044 57.9826 H 0 0 0 0 0
|
| 80 |
+
-20.2658 -25.2094 58.7292 H 0 0 0 0 0
|
| 81 |
+
-22.4374 -24.8337 59.6613 H 0 0 0 0 0
|
| 82 |
+
-23.2051 -25.6187 58.2594 H 0 0 0 0 0
|
| 83 |
+
-22.1677 -26.5667 59.3532 H 0 0 0 0 0
|
| 84 |
+
-21.6671 -26.3335 56.2784 H 0 0 0 0 0
|
| 85 |
+
-19.9146 -26.0765 56.4620 H 0 0 0 0 0
|
| 86 |
+
-20.7481 -27.2834 57.4718 H 0 0 0 0 0
|
| 87 |
+
-20.8263 -20.7275 56.4462 H 0 0 0 0 0
|
| 88 |
+
-20.5099 -19.6503 59.1872 H 0 0 0 0 0
|
| 89 |
+
-20.0590 -18.7528 57.8120 H 0 0 0 0 0
|
| 90 |
+
-18.9037 -24.6717 58.1915 H 0 0 0 0 0
|
| 91 |
+
2 1 4 0 0 0
|
| 92 |
+
6 1 4 0 0 0
|
| 93 |
+
3 2 4 0 0 0
|
| 94 |
+
4 3 4 0 0 0
|
| 95 |
+
4 5 4 0 0 0
|
| 96 |
+
7 4 1 0 0 0
|
| 97 |
+
5 6 4 0 0 0
|
| 98 |
+
8 7 1 0 0 0
|
| 99 |
+
9 8 1 0 0 0
|
| 100 |
+
9 10 2 0 0 0
|
| 101 |
+
20 9 1 0 0 0
|
| 102 |
+
11 12 1 0 0 0
|
| 103 |
+
16 11 1 0 0 0
|
| 104 |
+
11 20 1 0 0 0
|
| 105 |
+
12 13 1 0 0 0
|
| 106 |
+
13 14 1 0 0 0
|
| 107 |
+
13 15 1 0 0 0
|
| 108 |
+
16 17 2 0 0 0
|
| 109 |
+
18 16 1 0 0 0
|
| 110 |
+
19 18 1 0 0 0
|
| 111 |
+
21 19 1 0 0 0
|
| 112 |
+
21 22 1 0 0 0
|
| 113 |
+
41 21 1 0 0 0
|
| 114 |
+
24 23 4 0 0 0
|
| 115 |
+
28 23 4 0 0 0
|
| 116 |
+
25 24 4 0 0 0
|
| 117 |
+
26 25 4 0 0 0
|
| 118 |
+
26 27 4 0 0 0
|
| 119 |
+
29 26 1 0 0 0
|
| 120 |
+
27 28 4 0 0 0
|
| 121 |
+
30 29 1 0 0 0
|
| 122 |
+
31 30 1 0 0 0
|
| 123 |
+
31 32 2 0 0 0
|
| 124 |
+
42 31 1 0 0 0
|
| 125 |
+
33 34 1 0 0 0
|
| 126 |
+
38 33 1 0 0 0
|
| 127 |
+
33 42 1 0 0 0
|
| 128 |
+
34 35 1 0 0 0
|
| 129 |
+
35 36 1 0 0 0
|
| 130 |
+
35 37 1 0 0 0
|
| 131 |
+
38 39 2 0 0 0
|
| 132 |
+
40 38 1 0 0 0
|
| 133 |
+
40 41 1 0 0 0
|
| 134 |
+
1 43 1 0 0 0
|
| 135 |
+
2 44 1 0 0 0
|
| 136 |
+
3 45 1 0 0 0
|
| 137 |
+
5 46 1 0 0 0
|
| 138 |
+
6 47 1 0 0 0
|
| 139 |
+
7 48 1 0 0 0
|
| 140 |
+
7 49 1 0 0 0
|
| 141 |
+
11 50 1 0 0 0
|
| 142 |
+
12 51 1 0 0 0
|
| 143 |
+
12 52 1 0 0 0
|
| 144 |
+
13 53 1 0 0 0
|
| 145 |
+
14 54 1 0 0 0
|
| 146 |
+
14 55 1 0 0 0
|
| 147 |
+
14 56 1 0 0 0
|
| 148 |
+
15 57 1 0 0 0
|
| 149 |
+
15 58 1 0 0 0
|
| 150 |
+
15 59 1 0 0 0
|
| 151 |
+
18 60 1 0 0 0
|
| 152 |
+
19 61 1 0 0 0
|
| 153 |
+
19 62 1 0 0 0
|
| 154 |
+
20 63 1 0 0 0
|
| 155 |
+
21 64 1 0 0 0
|
| 156 |
+
22 65 1 0 0 0
|
| 157 |
+
23 66 1 0 0 0
|
| 158 |
+
24 67 1 0 0 0
|
| 159 |
+
25 68 1 0 0 0
|
| 160 |
+
27 69 1 0 0 0
|
| 161 |
+
28 70 1 0 0 0
|
| 162 |
+
29 71 1 0 0 0
|
| 163 |
+
29 72 1 0 0 0
|
| 164 |
+
33 73 1 0 0 0
|
| 165 |
+
34 74 1 0 0 0
|
| 166 |
+
34 75 1 0 0 0
|
| 167 |
+
35 76 1 0 0 0
|
| 168 |
+
36 77 1 0 0 0
|
| 169 |
+
36 78 1 0 0 0
|
| 170 |
+
36 79 1 0 0 0
|
| 171 |
+
37 80 1 0 0 0
|
| 172 |
+
37 81 1 0 0 0
|
| 173 |
+
37 82 1 0 0 0
|
| 174 |
+
40 83 1 0 0 0
|
| 175 |
+
41 84 1 0 0 0
|
| 176 |
+
41 85 1 0 0 0
|
| 177 |
+
42 86 1 0 0 0
|
| 178 |
+
M END
|
| 179 |
+
$$$$
|
1ayu/1ayu_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ayu/1ayu_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fzm/1fzm_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fzm/1fzm_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1gym/1gym_ligand.mol2
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1gym_ligand
|
| 7 |
+
47 48 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 20.4290 26.7150 102.5950 C.3 1 MYG 0.1122
|
| 14 |
+
2 C2 20.1660 28.2550 102.7730 C.3 1 MYG 0.1118
|
| 15 |
+
3 C3 21.5110 28.9830 103.0620 C.3 1 MYG 0.1118
|
| 16 |
+
4 C4 22.5160 28.6770 101.9330 C.3 1 MYG 0.1118
|
| 17 |
+
5 C5 22.8180 27.1660 101.9440 C.3 1 MYG 0.1122
|
| 18 |
+
6 C6 21.5410 26.3840 101.5720 C.3 1 MYG 0.1184
|
| 19 |
+
7 C7 22.0200 24.3300 100.4230 C.3 1 MYG 0.2058
|
| 20 |
+
8 C8 21.0080 23.1530 100.3160 C.3 1 MYG 0.0567
|
| 21 |
+
9 C9 21.4950 21.9460 101.1790 C.3 1 MYG 0.1304
|
| 22 |
+
10 C10 22.8820 21.5390 100.6840 C.3 1 MYG 0.1147
|
| 23 |
+
11 C11 23.8470 22.7000 100.9730 C.3 1 MYG 0.1132
|
| 24 |
+
12 C12 25.2970 22.4020 100.4690 C.3 1 MYG 0.0730
|
| 25 |
+
13 N8 19.6650 23.6200 100.7570 N.4 1 MYG 0.2263
|
| 26 |
+
14 O1 19.2480 26.0810 102.2030 O.3 1 MYG -0.3865
|
| 27 |
+
15 O2 19.5620 28.7880 101.6150 O.3 1 MYG -0.3865
|
| 28 |
+
16 O3 21.3050 30.4000 103.2310 O.3 1 MYG -0.3865
|
| 29 |
+
17 O4 23.7330 29.3690 102.1830 O.3 1 MYG -0.3865
|
| 30 |
+
18 O5 23.8800 26.8750 101.0440 O.3 1 MYG -0.3865
|
| 31 |
+
19 O6 21.8140 24.9840 101.6680 O.3 1 MYG -0.3377
|
| 32 |
+
20 O9 20.6040 20.8210 101.0780 O.3 1 MYG -0.3834
|
| 33 |
+
21 O10 23.3210 20.3570 101.3410 O.3 1 MYG -0.3864
|
| 34 |
+
22 O11 23.3960 23.8700 100.2470 O.3 1 MYG -0.3381
|
| 35 |
+
23 O12 26.1150 21.6710 101.5470 O.3 1 MYG -0.3924
|
| 36 |
+
24 H1 20.7382 26.3128 103.5710 H 1 MYG 0.0647
|
| 37 |
+
25 H2 19.4884 28.4046 103.6265 H 1 MYG 0.0647
|
| 38 |
+
26 H3 21.9226 28.5880 104.0025 H 1 MYG 0.0647
|
| 39 |
+
27 H4 22.0984 28.9789 100.9611 H 1 MYG 0.0647
|
| 40 |
+
28 H5 23.1280 26.8720 102.9576 H 1 MYG 0.0647
|
| 41 |
+
29 H6 21.2176 26.6453 100.5536 H 1 MYG 0.0651
|
| 42 |
+
30 H7 21.8047 25.0483 99.6182 H 1 MYG 0.0970
|
| 43 |
+
31 H8 20.9438 22.8306 99.2663 H 1 MYG 0.0927
|
| 44 |
+
32 H9 21.5556 22.2577 102.2321 H 1 MYG 0.0679
|
| 45 |
+
33 H10 22.8445 21.3532 99.6005 H 1 MYG 0.0648
|
| 46 |
+
34 H11 23.8624 22.8999 102.0546 H 1 MYG 0.0647
|
| 47 |
+
35 H12 25.7944 23.3515 100.2220 H 1 MYG 0.0584
|
| 48 |
+
36 H13 25.2428 21.7715 99.5692 H 1 MYG 0.0584
|
| 49 |
+
37 H14 19.3751 24.3977 100.1849 H 1 MYG 0.2000
|
| 50 |
+
38 H15 19.7102 23.9106 101.7211 H 1 MYG 0.2000
|
| 51 |
+
39 H16 19.0003 22.8680 100.6635 H 1 MYG 0.2000
|
| 52 |
+
40 H17 18.5605 26.2804 102.8276 H 1 MYG 0.2100
|
| 53 |
+
41 H18 18.7431 28.3359 101.4497 H 1 MYG 0.2100
|
| 54 |
+
42 H19 20.6819 30.5468 103.9330 H 1 MYG 0.2100
|
| 55 |
+
43 H20 24.0761 29.1082 103.0296 H 1 MYG 0.2100
|
| 56 |
+
44 H21 24.0736 25.9454 101.0744 H 1 MYG 0.2100
|
| 57 |
+
45 H22 20.9352 20.1074 101.6105 H 1 MYG 0.2102
|
| 58 |
+
46 H23 22.7161 19.6487 101.1539 H 1 MYG 0.2100
|
| 59 |
+
47 H24 25.6909 20.8483 101.7611 H 1 MYG 0.2095
|
| 60 |
+
@<TRIPOS>BOND
|
| 61 |
+
1 1 2 1
|
| 62 |
+
2 6 1 1
|
| 63 |
+
3 1 14 1
|
| 64 |
+
4 2 3 1
|
| 65 |
+
5 2 15 1
|
| 66 |
+
6 4 3 1
|
| 67 |
+
7 3 16 1
|
| 68 |
+
8 5 4 1
|
| 69 |
+
9 4 17 1
|
| 70 |
+
10 6 5 1
|
| 71 |
+
11 5 18 1
|
| 72 |
+
12 19 6 1
|
| 73 |
+
13 7 8 1
|
| 74 |
+
14 19 7 1
|
| 75 |
+
15 7 22 1
|
| 76 |
+
16 8 9 1
|
| 77 |
+
17 8 13 1
|
| 78 |
+
18 9 10 1
|
| 79 |
+
19 9 20 1
|
| 80 |
+
20 10 11 1
|
| 81 |
+
21 10 21 1
|
| 82 |
+
22 11 12 1
|
| 83 |
+
23 11 22 1
|
| 84 |
+
24 12 23 1
|
| 85 |
+
25 1 24 1
|
| 86 |
+
26 2 25 1
|
| 87 |
+
27 3 26 1
|
| 88 |
+
28 4 27 1
|
| 89 |
+
29 5 28 1
|
| 90 |
+
30 6 29 1
|
| 91 |
+
31 7 30 1
|
| 92 |
+
32 8 31 1
|
| 93 |
+
33 9 32 1
|
| 94 |
+
34 10 33 1
|
| 95 |
+
35 11 34 1
|
| 96 |
+
36 12 35 1
|
| 97 |
+
37 12 36 1
|
| 98 |
+
38 13 37 1
|
| 99 |
+
39 13 38 1
|
| 100 |
+
40 13 39 1
|
| 101 |
+
41 14 40 1
|
| 102 |
+
42 15 41 1
|
| 103 |
+
43 16 42 1
|
| 104 |
+
44 17 43 1
|
| 105 |
+
45 18 44 1
|
| 106 |
+
46 20 45 1
|
| 107 |
+
47 21 46 1
|
| 108 |
+
48 23 47 1
|
| 109 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 110 |
+
1 MYG 1
|
| 111 |
+
|
1gym/1gym_ligand.sdf
ADDED
|
@@ -0,0 +1,101 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1gym_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
47 48 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
20.4290 26.7150 102.5950 C 0 0 0 0 0
|
| 6 |
+
20.1660 28.2550 102.7730 C 0 0 0 0 0
|
| 7 |
+
21.5110 28.9830 103.0620 C 0 0 0 0 0
|
| 8 |
+
22.5160 28.6770 101.9330 C 0 0 0 0 0
|
| 9 |
+
22.8180 27.1660 101.9440 C 0 0 0 0 0
|
| 10 |
+
21.5410 26.3840 101.5720 C 0 0 0 0 0
|
| 11 |
+
22.0200 24.3300 100.4230 C 0 0 0 0 0
|
| 12 |
+
21.0080 23.1530 100.3160 C 0 0 0 0 0
|
| 13 |
+
21.4950 21.9460 101.1790 C 0 0 0 0 0
|
| 14 |
+
22.8820 21.5390 100.6840 C 0 0 0 0 0
|
| 15 |
+
23.8470 22.7000 100.9730 C 0 0 0 0 0
|
| 16 |
+
25.2970 22.4020 100.4690 C 0 0 0 0 0
|
| 17 |
+
19.6650 23.6200 100.7570 N 0 3 0 0 0
|
| 18 |
+
19.2480 26.0810 102.2030 O 0 0 0 0 0
|
| 19 |
+
19.5620 28.7880 101.6150 O 0 0 0 0 0
|
| 20 |
+
21.3050 30.4000 103.2310 O 0 0 0 0 0
|
| 21 |
+
23.7330 29.3690 102.1830 O 0 0 0 0 0
|
| 22 |
+
23.8800 26.8750 101.0440 O 0 0 0 0 0
|
| 23 |
+
21.8140 24.9840 101.6680 O 0 0 0 0 0
|
| 24 |
+
20.6040 20.8210 101.0780 O 0 0 0 0 0
|
| 25 |
+
23.3210 20.3570 101.3410 O 0 0 0 0 0
|
| 26 |
+
23.3960 23.8700 100.2470 O 0 0 0 0 0
|
| 27 |
+
26.1150 21.6710 101.5470 O 0 0 0 0 0
|
| 28 |
+
20.7725 26.3511 103.5634 H 0 0 0 0 0
|
| 29 |
+
19.4885 28.4053 103.6136 H 0 0 0 0 0
|
| 30 |
+
21.9269 28.6124 103.9989 H 0 0 0 0 0
|
| 31 |
+
22.0973 28.9863 100.9754 H 0 0 0 0 0
|
| 32 |
+
23.1317 26.8610 102.9423 H 0 0 0 0 0
|
| 33 |
+
21.2291 26.6530 100.5628 H 0 0 0 0 0
|
| 34 |
+
21.8488 25.0456 99.6188 H 0 0 0 0 0
|
| 35 |
+
20.9402 22.8177 99.2811 H 0 0 0 0 0
|
| 36 |
+
21.5208 22.2504 102.2253 H 0 0 0 0 0
|
| 37 |
+
22.8504 21.3300 99.6147 H 0 0 0 0 0
|
| 38 |
+
23.8596 22.8478 102.0529 H 0 0 0 0 0
|
| 39 |
+
25.7883 23.3471 100.2378 H 0 0 0 0 0
|
| 40 |
+
25.2367 21.7672 99.5850 H 0 0 0 0 0
|
| 41 |
+
18.9992 22.8504 100.6880 H 0 0 0 0 0
|
| 42 |
+
19.7181 23.9395 101.7242 H 0 0 0 0 0
|
| 43 |
+
19.3608 24.3890 100.1599 H 0 0 0 0 0
|
| 44 |
+
18.5533 26.2825 102.8342 H 0 0 0 0 0
|
| 45 |
+
18.7344 28.3311 101.4479 H 0 0 0 0 0
|
| 46 |
+
20.6754 30.5483 103.9403 H 0 0 0 0 0
|
| 47 |
+
23.5683 30.3148 102.1807 H 0 0 0 0 0
|
| 48 |
+
24.6596 27.3739 101.2987 H 0 0 0 0 0
|
| 49 |
+
20.9358 20.1017 101.6203 H 0 0 0 0 0
|
| 50 |
+
24.1925 20.1173 101.0176 H 0 0 0 0 0
|
| 51 |
+
26.9992 21.4996 101.2148 H 0 0 0 0 0
|
| 52 |
+
1 2 1 0 0 0
|
| 53 |
+
6 1 1 0 0 0
|
| 54 |
+
1 14 1 0 0 0
|
| 55 |
+
2 3 1 0 0 0
|
| 56 |
+
2 15 1 0 0 0
|
| 57 |
+
4 3 1 0 0 0
|
| 58 |
+
3 16 1 0 0 0
|
| 59 |
+
5 4 1 0 0 0
|
| 60 |
+
4 17 1 0 0 0
|
| 61 |
+
6 5 1 0 0 0
|
| 62 |
+
5 18 1 0 0 0
|
| 63 |
+
19 6 1 0 0 0
|
| 64 |
+
7 8 1 0 0 0
|
| 65 |
+
19 7 1 0 0 0
|
| 66 |
+
7 22 1 0 0 0
|
| 67 |
+
8 9 1 0 0 0
|
| 68 |
+
8 13 1 0 0 0
|
| 69 |
+
9 10 1 0 0 0
|
| 70 |
+
9 20 1 0 0 0
|
| 71 |
+
10 11 1 0 0 0
|
| 72 |
+
10 21 1 0 0 0
|
| 73 |
+
11 12 1 0 0 0
|
| 74 |
+
11 22 1 0 0 0
|
| 75 |
+
12 23 1 0 0 0
|
| 76 |
+
1 24 1 0 0 0
|
| 77 |
+
2 25 1 0 0 0
|
| 78 |
+
3 26 1 0 0 0
|
| 79 |
+
4 27 1 0 0 0
|
| 80 |
+
5 28 1 0 0 0
|
| 81 |
+
6 29 1 0 0 0
|
| 82 |
+
7 30 1 0 0 0
|
| 83 |
+
8 31 1 0 0 0
|
| 84 |
+
9 32 1 0 0 0
|
| 85 |
+
10 33 1 0 0 0
|
| 86 |
+
11 34 1 0 0 0
|
| 87 |
+
12 35 1 0 0 0
|
| 88 |
+
12 36 1 0 0 0
|
| 89 |
+
13 37 1 0 0 0
|
| 90 |
+
13 38 1 0 0 0
|
| 91 |
+
13 39 1 0 0 0
|
| 92 |
+
14 40 1 0 0 0
|
| 93 |
+
15 41 1 0 0 0
|
| 94 |
+
16 42 1 0 0 0
|
| 95 |
+
17 43 1 0 0 0
|
| 96 |
+
18 44 1 0 0 0
|
| 97 |
+
20 45 1 0 0 0
|
| 98 |
+
21 46 1 0 0 0
|
| 99 |
+
23 47 1 0 0 0
|
| 100 |
+
M END
|
| 101 |
+
$$$$
|
1gym/1gym_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1gym/1gym_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1hyo/1hyo_ligand.mol2
ADDED
|
@@ -0,0 +1,51 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:02 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1hyo_ligand
|
| 7 |
+
18 17 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O1 47.4330 44.7450 61.8840 O.co2 1 NON -0.5660
|
| 14 |
+
2 C2 47.6030 43.5510 62.1160 C.2 1 NON 0.0530
|
| 15 |
+
3 O3 47.1170 43.1040 63.1270 O.co2 1 NON -0.5660
|
| 16 |
+
4 C4 48.3800 42.7230 61.1120 C.3 1 NON 0.0751
|
| 17 |
+
5 C5 47.9740 42.9670 59.6700 C.2 1 NON 0.1353
|
| 18 |
+
6 O8 48.0730 43.9910 59.0670 O.2 1 NON -0.3875
|
| 19 |
+
7 C9 47.3170 41.8060 58.9220 C.3 1 NON 0.0874
|
| 20 |
+
8 P10 45.4820 42.0780 58.9770 P.3 1 NON -0.0006
|
| 21 |
+
9 O13 45.1150 43.0380 57.9080 O.co2 1 NON -0.6176
|
| 22 |
+
10 O14 45.1120 42.5280 60.3260 O.co2 1 NON -0.6176
|
| 23 |
+
11 C15 44.8680 40.5860 58.7290 C.3 1 NON 0.0041
|
| 24 |
+
12 H1 48.2197 41.6593 61.3419 H 1 NON 0.0658
|
| 25 |
+
13 H2 49.4482 42.9639 61.2168 H 1 NON 0.0658
|
| 26 |
+
14 H3 47.5706 40.8531 59.4095 H 1 NON 0.0699
|
| 27 |
+
15 H4 47.6632 41.7874 57.8781 H 1 NON 0.0699
|
| 28 |
+
16 H5 43.7692 40.6348 58.7427 H 1 NON 0.0430
|
| 29 |
+
17 H6 45.2149 39.9098 59.5243 H 1 NON 0.0430
|
| 30 |
+
18 H7 45.2060 40.2080 57.7529 H 1 NON 0.0430
|
| 31 |
+
@<TRIPOS>BOND
|
| 32 |
+
1 2 1 ar
|
| 33 |
+
2 2 4 1
|
| 34 |
+
3 2 3 ar
|
| 35 |
+
4 4 5 1
|
| 36 |
+
5 5 7 1
|
| 37 |
+
6 5 6 2
|
| 38 |
+
7 7 8 1
|
| 39 |
+
8 8 11 1
|
| 40 |
+
9 8 10 ar
|
| 41 |
+
10 8 9 ar
|
| 42 |
+
11 4 12 1
|
| 43 |
+
12 4 13 1
|
| 44 |
+
13 7 14 1
|
| 45 |
+
14 7 15 1
|
| 46 |
+
15 11 16 1
|
| 47 |
+
16 11 17 1
|
| 48 |
+
17 11 18 1
|
| 49 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 50 |
+
1 NON 1
|
| 51 |
+
|
1hyo/1hyo_ligand.sdf
ADDED
|
@@ -0,0 +1,45 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1hyo_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
20 19 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
47.4330 44.7450 61.8840 O 0 0 0 0 0
|
| 6 |
+
47.6030 43.5510 62.1160 C 0 0 0 0 0
|
| 7 |
+
47.1170 43.1040 63.1270 O 0 0 0 0 0
|
| 8 |
+
48.3800 42.7230 61.1120 C 0 0 0 0 0
|
| 9 |
+
47.9740 42.9670 59.6700 C 0 0 0 0 0
|
| 10 |
+
48.0730 43.9910 59.0670 O 0 0 0 0 0
|
| 11 |
+
47.3170 41.8060 58.9220 C 0 0 0 0 0
|
| 12 |
+
45.4820 42.0780 58.9770 P 0 0 0 0 0
|
| 13 |
+
45.1150 43.0380 57.9080 O 0 0 0 0 0
|
| 14 |
+
45.1120 42.5280 60.3260 O 0 0 0 0 0
|
| 15 |
+
44.8680 40.5860 58.7290 C 0 0 0 0 0
|
| 16 |
+
47.8652 44.9740 61.0580 H 0 0 0 0 0
|
| 17 |
+
48.1805 41.6743 61.3324 H 0 0 0 0 0
|
| 18 |
+
49.4298 43.0010 61.2051 H 0 0 0 0 0
|
| 19 |
+
47.5765 40.8555 59.3882 H 0 0 0 0 0
|
| 20 |
+
47.6670 41.7693 57.8904 H 0 0 0 0 0
|
| 21 |
+
45.3832 42.6849 57.0565 H 0 0 0 0 0
|
| 22 |
+
45.2747 39.8991 59.4712 H 0 0 0 0 0
|
| 23 |
+
43.7825 40.6213 58.8210 H 0 0 0 0 0
|
| 24 |
+
45.1383 40.2448 57.7297 H 0 0 0 0 0
|
| 25 |
+
2 1 1 0 0 0
|
| 26 |
+
2 4 1 0 0 0
|
| 27 |
+
2 3 2 0 0 0
|
| 28 |
+
4 5 1 0 0 0
|
| 29 |
+
5 7 1 0 0 0
|
| 30 |
+
5 6 2 0 0 0
|
| 31 |
+
7 8 1 0 0 0
|
| 32 |
+
8 11 1 0 0 0
|
| 33 |
+
8 10 2 0 0 0
|
| 34 |
+
8 9 1 0 0 0
|
| 35 |
+
1 12 1 0 0 0
|
| 36 |
+
4 13 1 0 0 0
|
| 37 |
+
4 14 1 0 0 0
|
| 38 |
+
7 15 1 0 0 0
|
| 39 |
+
7 16 1 0 0 0
|
| 40 |
+
9 17 1 0 0 0
|
| 41 |
+
11 18 1 0 0 0
|
| 42 |
+
11 19 1 0 0 0
|
| 43 |
+
11 20 1 0 0 0
|
| 44 |
+
M END
|
| 45 |
+
$$$$
|
1hyo/1hyo_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1hyo/1hyo_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1iih/1iih_ligand.mol2
ADDED
|
@@ -0,0 +1,45 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1iih_ligand
|
| 7 |
+
15 14 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 46.4510 15.2650 -8.7440 C.2 1 3PG 0.0659
|
| 14 |
+
2 O1 47.3220 15.8050 -8.0570 O.co2 1 3PG -0.5663
|
| 15 |
+
3 O2 45.2700 15.2200 -8.4480 O.co2 1 3PG -0.5663
|
| 16 |
+
4 C2 46.8730 14.6890 -10.0830 C.3 1 3PG 0.1348
|
| 17 |
+
5 O3 47.2570 13.3250 -10.0540 O.3 1 3PG -0.3751
|
| 18 |
+
6 C3 48.0670 15.5450 -10.4800 C.3 1 3PG 0.1159
|
| 19 |
+
7 O1P 47.6780 16.7860 -11.1160 O.3 1 3PG -0.2718
|
| 20 |
+
8 P 47.7670 16.9710 -12.7130 P.3 1 3PG 0.2009
|
| 21 |
+
9 O2P 49.2390 16.7440 -12.9640 O.co2 1 3PG -0.5537
|
| 22 |
+
10 O3P 46.8860 15.8500 -13.2130 O.co2 1 3PG -0.5537
|
| 23 |
+
11 O4P 47.3480 18.3830 -12.9890 O.co2 1 3PG -0.5537
|
| 24 |
+
12 H1 46.0538 14.8041 -10.8080 H 1 3PG 0.0790
|
| 25 |
+
13 H2 47.9557 13.2073 -9.4211 H 1 3PG 0.2125
|
| 26 |
+
14 H3 48.6935 14.9723 -11.1797 H 1 3PG 0.0657
|
| 27 |
+
15 H4 48.6477 15.7800 -9.5758 H 1 3PG 0.0657
|
| 28 |
+
@<TRIPOS>BOND
|
| 29 |
+
1 1 4 1
|
| 30 |
+
2 1 3 ar
|
| 31 |
+
3 1 2 ar
|
| 32 |
+
4 4 6 1
|
| 33 |
+
5 4 5 1
|
| 34 |
+
6 6 7 1
|
| 35 |
+
7 7 8 1
|
| 36 |
+
8 8 11 ar
|
| 37 |
+
9 8 10 ar
|
| 38 |
+
10 8 9 ar
|
| 39 |
+
11 4 12 1
|
| 40 |
+
12 5 13 1
|
| 41 |
+
13 6 14 1
|
| 42 |
+
14 6 15 1
|
| 43 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 44 |
+
1 3PG 1
|
| 45 |
+
|
1iih/1iih_ligand.sdf
ADDED
|
@@ -0,0 +1,41 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1iih_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
18 17 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
46.4510 15.2650 -8.7440 C 0 0 0 0 0
|
| 6 |
+
47.3220 15.8050 -8.0570 O 0 0 0 0 0
|
| 7 |
+
45.2700 15.2200 -8.4480 O 0 0 0 0 0
|
| 8 |
+
46.8730 14.6890 -10.0830 C 0 0 0 0 0
|
| 9 |
+
47.2570 13.3250 -10.0540 O 0 0 0 0 0
|
| 10 |
+
48.0670 15.5450 -10.4800 C 0 0 0 0 0
|
| 11 |
+
47.6780 16.7860 -11.1160 O 0 0 0 0 0
|
| 12 |
+
47.7670 16.9710 -12.7130 P 0 0 0 0 0
|
| 13 |
+
49.2390 16.7440 -12.9640 O 0 0 0 0 0
|
| 14 |
+
46.8860 15.8500 -13.2130 O 0 0 0 0 0
|
| 15 |
+
47.3480 18.3830 -12.9890 O 0 0 0 0 0
|
| 16 |
+
48.1731 15.7136 -8.4916 H 0 0 0 0 0
|
| 17 |
+
46.0327 14.7110 -10.7769 H 0 0 0 0 0
|
| 18 |
+
46.5027 12.7866 -9.8034 H 0 0 0 0 0
|
| 19 |
+
48.6641 14.9764 -11.1929 H 0 0 0 0 0
|
| 20 |
+
48.6179 15.7923 -9.5726 H 0 0 0 0 0
|
| 21 |
+
49.4575 15.8287 -12.7739 H 0 0 0 0 0
|
| 22 |
+
47.2729 15.0065 -12.9672 H 0 0 0 0 0
|
| 23 |
+
1 4 1 0 0 0
|
| 24 |
+
1 3 2 0 0 0
|
| 25 |
+
1 2 1 0 0 0
|
| 26 |
+
4 6 1 0 0 0
|
| 27 |
+
4 5 1 0 0 0
|
| 28 |
+
6 7 1 0 0 0
|
| 29 |
+
7 8 1 0 0 0
|
| 30 |
+
8 11 2 0 0 0
|
| 31 |
+
8 10 1 0 0 0
|
| 32 |
+
8 9 1 0 0 0
|
| 33 |
+
2 12 1 0 0 0
|
| 34 |
+
4 13 1 0 0 0
|
| 35 |
+
5 14 1 0 0 0
|
| 36 |
+
6 15 1 0 0 0
|
| 37 |
+
6 16 1 0 0 0
|
| 38 |
+
9 17 1 0 0 0
|
| 39 |
+
10 18 1 0 0 0
|
| 40 |
+
M END
|
| 41 |
+
$$$$
|
1iih/1iih_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1iih/1iih_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1maw/1maw_ligand.mol2
ADDED
|
@@ -0,0 +1,104 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1maw_ligand
|
| 7 |
+
43 45 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 PG 33.0600 -6.4860 51.7170 P.3 1 ATP 0.1879
|
| 14 |
+
2 O1G 33.5700 -6.2970 50.3050 O.co2 1 ATP -0.6091
|
| 15 |
+
3 O2G 31.5580 -6.5400 51.8110 O.co2 1 ATP -0.6091
|
| 16 |
+
4 O3G 33.6930 -7.6950 52.3250 O.co2 1 ATP -0.6091
|
| 17 |
+
5 PB 34.5260 -5.0680 53.9480 P.3 1 ATP 0.3553
|
| 18 |
+
6 O1B 34.5290 -3.8140 54.6480 O.co2 1 ATP -0.5652
|
| 19 |
+
7 O2B 35.2590 -6.2320 54.4430 O.co2 1 ATP -0.5652
|
| 20 |
+
8 O3B 33.5230 -5.2290 52.6880 O.3 1 ATP -0.1546
|
| 21 |
+
9 PA 35.8300 -3.5530 51.7140 P.3 1 ATP 0.3266
|
| 22 |
+
10 O1A 35.9180 -4.1990 50.4090 O.co2 1 ATP -0.5692
|
| 23 |
+
11 O2A 35.6370 -2.1020 51.9010 O.co2 1 ATP -0.5692
|
| 24 |
+
12 O3A 35.8010 -4.5060 52.9600 O.3 1 ATP -0.1171
|
| 25 |
+
13 O5 37.2890 -3.6120 51.5040 O.3 1 ATP -0.2441
|
| 26 |
+
14 C5 38.5200 -3.4550 51.7370 C.3 1 ATP 0.1131
|
| 27 |
+
15 C4 39.6130 -2.5430 52.0910 C.3 1 ATP 0.1189
|
| 28 |
+
16 O4 39.1900 -2.1990 53.4570 O.3 1 ATP -0.3364
|
| 29 |
+
17 C3 40.6670 -3.6020 52.0640 C.3 1 ATP 0.1149
|
| 30 |
+
18 O3 41.5870 -3.5460 50.9440 O.3 1 ATP -0.3864
|
| 31 |
+
19 C2 41.2850 -3.4640 53.4990 C.3 1 ATP 0.1385
|
| 32 |
+
20 O2 42.5030 -2.7400 53.4480 O.3 1 ATP -0.3836
|
| 33 |
+
21 C1 40.1890 -2.7390 54.3820 C.3 1 ATP 0.2010
|
| 34 |
+
22 N9 39.4560 -3.6560 55.3400 N.pl3 1 ATP -0.1919
|
| 35 |
+
23 C8 38.0970 -4.0010 55.3870 C.2 1 ATP 0.1123
|
| 36 |
+
24 N7 37.7910 -4.8040 56.3610 N.2 1 ATP -0.2958
|
| 37 |
+
25 C5 39.0200 -5.0050 56.9990 C.ar 1 ATP 0.1045
|
| 38 |
+
26 C6 39.4090 -5.7640 58.1550 C.ar 1 ATP 0.1298
|
| 39 |
+
27 N6 38.5370 -6.4930 58.8490 N.pl3 1 ATP -0.3152
|
| 40 |
+
28 N1 40.7590 -5.7470 58.5540 N.ar 1 ATP -0.2698
|
| 41 |
+
29 C2 41.6550 -5.0280 57.8450 C.ar 1 ATP 0.0533
|
| 42 |
+
30 N3 41.4150 -4.2890 56.7490 N.ar 1 ATP -0.2714
|
| 43 |
+
31 C4 40.0250 -4.3090 56.3810 C.ar 1 ATP 0.1613
|
| 44 |
+
32 H1 38.9287 -3.8626 50.8006 H 1 ATP 0.0648
|
| 45 |
+
33 H2 38.6413 -4.1943 52.5425 H 1 ATP 0.0648
|
| 46 |
+
34 H3 39.8020 -1.6759 51.4411 H 1 ATP 0.0651
|
| 47 |
+
35 H4 40.1750 -4.5833 51.9933 H 1 ATP 0.0648
|
| 48 |
+
36 H5 42.0452 -2.7138 50.9533 H 1 ATP 0.2100
|
| 49 |
+
37 H6 41.4880 -4.4619 53.9148 H 1 ATP 0.0676
|
| 50 |
+
38 H7 43.1193 -3.1983 52.8889 H 1 ATP 0.2101
|
| 51 |
+
39 H8 40.6651 -1.9286 54.9535 H 1 ATP 0.0996
|
| 52 |
+
40 H9 37.3649 -3.6292 54.6716 H 1 ATP 0.1349
|
| 53 |
+
41 H10 38.8512 -7.0250 59.6731 H 1 ATP 0.1820
|
| 54 |
+
42 H11 37.5484 -6.5248 58.5616 H 1 ATP 0.1820
|
| 55 |
+
43 H12 42.6795 -5.0492 58.1985 H 1 ATP 0.0996
|
| 56 |
+
@<TRIPOS>BOND
|
| 57 |
+
1 1 2 ar
|
| 58 |
+
2 1 3 ar
|
| 59 |
+
3 1 4 ar
|
| 60 |
+
4 8 1 1
|
| 61 |
+
5 5 6 ar
|
| 62 |
+
6 5 7 ar
|
| 63 |
+
7 5 8 1
|
| 64 |
+
8 12 5 1
|
| 65 |
+
9 9 10 ar
|
| 66 |
+
10 9 11 ar
|
| 67 |
+
11 9 12 1
|
| 68 |
+
12 9 13 1
|
| 69 |
+
13 13 14 1
|
| 70 |
+
14 14 15 1
|
| 71 |
+
15 15 16 1
|
| 72 |
+
16 15 17 1
|
| 73 |
+
17 16 21 1
|
| 74 |
+
18 17 18 1
|
| 75 |
+
19 17 19 1
|
| 76 |
+
20 19 20 1
|
| 77 |
+
21 19 21 1
|
| 78 |
+
22 21 22 1
|
| 79 |
+
23 22 23 1
|
| 80 |
+
24 22 31 1
|
| 81 |
+
25 23 24 2
|
| 82 |
+
26 24 25 1
|
| 83 |
+
27 25 26 ar
|
| 84 |
+
28 25 31 ar
|
| 85 |
+
29 26 27 1
|
| 86 |
+
30 26 28 ar
|
| 87 |
+
31 28 29 ar
|
| 88 |
+
32 29 30 ar
|
| 89 |
+
33 30 31 ar
|
| 90 |
+
34 14 32 1
|
| 91 |
+
35 14 33 1
|
| 92 |
+
36 15 34 1
|
| 93 |
+
37 17 35 1
|
| 94 |
+
38 18 36 1
|
| 95 |
+
39 19 37 1
|
| 96 |
+
40 20 38 1
|
| 97 |
+
41 21 39 1
|
| 98 |
+
42 23 40 1
|
| 99 |
+
43 27 41 1
|
| 100 |
+
44 27 42 1
|
| 101 |
+
45 29 43 1
|
| 102 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 103 |
+
1 ATP 1
|
| 104 |
+
|
1maw/1maw_ligand.sdf
ADDED
|
@@ -0,0 +1,102 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1maw_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
47 49 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
33.0600 -6.4860 51.7170 P 0 0 0 0 0
|
| 6 |
+
33.5700 -6.2970 50.3050 O 0 0 0 0 0
|
| 7 |
+
31.5580 -6.5400 51.8110 O 0 0 0 0 0
|
| 8 |
+
33.6930 -7.6950 52.3250 O 0 0 0 0 0
|
| 9 |
+
34.5260 -5.0680 53.9480 P 0 0 0 0 0
|
| 10 |
+
34.5290 -3.8140 54.6480 O 0 0 0 0 0
|
| 11 |
+
35.2590 -6.2320 54.4430 O 0 0 0 0 0
|
| 12 |
+
33.5230 -5.2290 52.6880 O 0 0 0 0 0
|
| 13 |
+
35.8300 -3.5530 51.7140 P 0 0 0 0 0
|
| 14 |
+
35.9180 -4.1990 50.4090 O 0 0 0 0 0
|
| 15 |
+
35.6370 -2.1020 51.9010 O 0 0 0 0 0
|
| 16 |
+
35.8010 -4.5060 52.9600 O 0 0 0 0 0
|
| 17 |
+
37.2890 -3.6120 51.5040 O 0 0 0 0 0
|
| 18 |
+
38.5200 -3.4550 51.7370 C 0 0 0 0 0
|
| 19 |
+
39.6130 -2.5430 52.0910 C 0 0 0 0 0
|
| 20 |
+
39.1900 -2.1990 53.4570 O 0 0 0 0 0
|
| 21 |
+
40.6670 -3.6020 52.0640 C 0 0 0 0 0
|
| 22 |
+
41.5870 -3.5460 50.9440 O 0 0 0 0 0
|
| 23 |
+
41.2850 -3.4640 53.4990 C 0 0 0 0 0
|
| 24 |
+
42.5030 -2.7400 53.4480 O 0 0 0 0 0
|
| 25 |
+
40.1890 -2.7390 54.3820 C 0 0 0 0 0
|
| 26 |
+
39.4560 -3.6560 55.3400 N 0 0 0 0 0
|
| 27 |
+
38.0970 -4.0010 55.3870 C 0 0 0 0 0
|
| 28 |
+
37.7910 -4.8040 56.3610 N 0 0 0 0 0
|
| 29 |
+
39.0200 -5.0050 56.9990 C 0 0 0 0 0
|
| 30 |
+
39.4090 -5.7640 58.1550 C 0 0 0 0 0
|
| 31 |
+
38.5370 -6.4930 58.8490 N 0 0 0 0 0
|
| 32 |
+
40.7590 -5.7470 58.5540 N 0 0 0 0 0
|
| 33 |
+
41.6550 -5.0280 57.8450 C 0 0 0 0 0
|
| 34 |
+
41.4150 -4.2890 56.7490 N 0 0 0 0 0
|
| 35 |
+
40.0250 -4.3090 56.3810 C 0 0 0 0 0
|
| 36 |
+
33.1602 -5.5192 49.9194 H 0 0 0 0 0
|
| 37 |
+
31.1850 -5.7505 51.4122 H 0 0 0 0 0
|
| 38 |
+
35.1335 -6.9681 53.8396 H 0 0 0 0 0
|
| 39 |
+
35.6089 -1.9024 52.8396 H 0 0 0 0 0
|
| 40 |
+
38.8129 -3.5326 50.6900 H 0 0 0 0 0
|
| 41 |
+
38.4776 -3.9196 52.7221 H 0 0 0 0 0
|
| 42 |
+
39.8822 -1.6415 51.5407 H 0 0 0 0 0
|
| 43 |
+
40.2801 -4.6026 51.8714 H 0 0 0 0 0
|
| 44 |
+
42.2215 -4.2628 51.0164 H 0 0 0 0 0
|
| 45 |
+
41.5350 -4.4328 53.9315 H 0 0 0 0 0
|
| 46 |
+
42.8668 -2.6651 54.3333 H 0 0 0 0 0
|
| 47 |
+
40.7009 -1.9883 54.9841 H 0 0 0 0 0
|
| 48 |
+
37.3642 -3.6289 54.6710 H 0 0 0 0 0
|
| 49 |
+
37.5580 -6.5245 58.5644 H 0 0 0 0 0
|
| 50 |
+
38.8481 -7.0198 59.6651 H 0 0 0 0 0
|
| 51 |
+
42.6852 -5.0494 58.2004 H 0 0 0 0 0
|
| 52 |
+
1 2 1 0 0 0
|
| 53 |
+
1 3 1 0 0 0
|
| 54 |
+
1 4 2 0 0 0
|
| 55 |
+
8 1 1 0 0 0
|
| 56 |
+
5 6 2 0 0 0
|
| 57 |
+
5 7 1 0 0 0
|
| 58 |
+
5 8 1 0 0 0
|
| 59 |
+
12 5 1 0 0 0
|
| 60 |
+
9 10 2 0 0 0
|
| 61 |
+
9 11 1 0 0 0
|
| 62 |
+
9 12 1 0 0 0
|
| 63 |
+
9 13 1 0 0 0
|
| 64 |
+
13 14 1 0 0 0
|
| 65 |
+
14 15 1 0 0 0
|
| 66 |
+
15 16 1 0 0 0
|
| 67 |
+
15 17 1 0 0 0
|
| 68 |
+
16 21 1 0 0 0
|
| 69 |
+
17 18 1 0 0 0
|
| 70 |
+
17 19 1 0 0 0
|
| 71 |
+
19 20 1 0 0 0
|
| 72 |
+
19 21 1 0 0 0
|
| 73 |
+
21 22 1 0 0 0
|
| 74 |
+
22 23 4 0 0 0
|
| 75 |
+
22 31 4 0 0 0
|
| 76 |
+
23 24 4 0 0 0
|
| 77 |
+
24 25 4 0 0 0
|
| 78 |
+
25 26 4 0 0 0
|
| 79 |
+
25 31 4 0 0 0
|
| 80 |
+
26 27 1 0 0 0
|
| 81 |
+
26 28 4 0 0 0
|
| 82 |
+
28 29 4 0 0 0
|
| 83 |
+
29 30 4 0 0 0
|
| 84 |
+
30 31 4 0 0 0
|
| 85 |
+
2 32 1 0 0 0
|
| 86 |
+
3 33 1 0 0 0
|
| 87 |
+
7 34 1 0 0 0
|
| 88 |
+
11 35 1 0 0 0
|
| 89 |
+
14 36 1 0 0 0
|
| 90 |
+
14 37 1 0 0 0
|
| 91 |
+
15 38 1 0 0 0
|
| 92 |
+
17 39 1 0 0 0
|
| 93 |
+
18 40 1 0 0 0
|
| 94 |
+
19 41 1 0 0 0
|
| 95 |
+
20 42 1 0 0 0
|
| 96 |
+
21 43 1 0 0 0
|
| 97 |
+
23 44 1 0 0 0
|
| 98 |
+
27 45 1 0 0 0
|
| 99 |
+
27 46 1 0 0 0
|
| 100 |
+
29 47 1 0 0 0
|
| 101 |
+
M END
|
| 102 |
+
$$$$
|
1maw/1maw_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1maw/1maw_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1n0t/1n0t_ligand.mol2
ADDED
|
@@ -0,0 +1,92 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1n0t_ligand
|
| 7 |
+
38 38 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 8.0150 32.9430 -2.9770 N.4 1 AT1 0.2349
|
| 14 |
+
2 C 6.8140 30.7370 -2.6580 C.3 1 AT1 0.0583
|
| 15 |
+
3 O 8.4400 32.1850 -5.4490 O.co2 1 AT1 -0.5641
|
| 16 |
+
4 C1 8.0960 31.4250 -3.1610 C.3 1 AT1 0.0429
|
| 17 |
+
5 C2 8.3520 31.1560 -4.6900 C.2 1 AT1 0.0877
|
| 18 |
+
6 O1 8.4580 29.9620 -5.0600 O.co2 1 AT1 -0.5641
|
| 19 |
+
7 O2 6.2840 30.7320 1.0260 O.3 1 AT1 -0.1588
|
| 20 |
+
8 O3 8.3920 28.9040 -1.0120 O.3 1 AT1 -0.2854
|
| 21 |
+
9 N1 7.2870 29.7450 0.8810 N.2 1 AT1 -0.0623
|
| 22 |
+
10 C3 4.8570 32.3230 -0.0980 C.3 1 AT1 -0.0364
|
| 23 |
+
11 C4 9.1760 27.9820 -0.1920 C.3 1 AT1 0.1385
|
| 24 |
+
12 C5 7.5080 29.7090 -0.4080 C.2 1 AT1 0.2368
|
| 25 |
+
13 C6 6.7050 30.6280 -1.1620 C.2 1 AT1 0.0787
|
| 26 |
+
14 C7 5.9460 31.2470 -0.1910 C.2 1 AT1 0.1218
|
| 27 |
+
15 C9 3.5040 31.5980 0.0510 C.3 1 AT1 -0.0985
|
| 28 |
+
16 C10 5.0920 33.2060 1.1300 C.3 1 AT1 -0.0985
|
| 29 |
+
17 C11 4.7750 33.2270 -1.3290 C.3 1 AT1 -0.0985
|
| 30 |
+
18 P 10.8860 28.5520 -0.1840 P.3 1 AT1 0.0891
|
| 31 |
+
19 O4 10.9570 29.9690 0.2740 O.co2 1 AT1 -0.5605
|
| 32 |
+
20 O5 11.6020 27.5460 0.6740 O.co2 1 AT1 -0.5605
|
| 33 |
+
21 O6 11.3900 28.3560 -1.6550 O.co2 1 AT1 -0.5605
|
| 34 |
+
22 H1 7.8509 33.1554 -2.0054 H 1 AT1 0.2012
|
| 35 |
+
23 H2 7.2583 33.3090 -3.5333 H 1 AT1 0.2012
|
| 36 |
+
24 H3 8.8824 33.3639 -3.2711 H 1 AT1 0.2012
|
| 37 |
+
25 H4 5.9505 31.3121 -3.0235 H 1 AT1 0.0584
|
| 38 |
+
26 H5 6.7826 29.7212 -3.0788 H 1 AT1 0.0584
|
| 39 |
+
27 H6 8.9458 31.0350 -2.5816 H 1 AT1 0.1060
|
| 40 |
+
28 H7 8.7824 27.9702 0.8351 H 1 AT1 0.0800
|
| 41 |
+
29 H8 9.1230 26.9687 -0.6167 H 1 AT1 0.0800
|
| 42 |
+
30 H9 2.6957 32.3408 0.1209 H 1 AT1 0.0081
|
| 43 |
+
31 H10 3.5162 30.9826 0.9626 H 1 AT1 0.0081
|
| 44 |
+
32 H11 3.3349 30.9536 -0.8243 H 1 AT1 0.0081
|
| 45 |
+
33 H12 6.0562 33.7257 1.0288 H 1 AT1 0.0081
|
| 46 |
+
34 H13 5.1060 32.5801 2.0344 H 1 AT1 0.0081
|
| 47 |
+
35 H14 4.2828 33.9468 1.2092 H 1 AT1 0.0081
|
| 48 |
+
36 H15 5.7299 33.7574 -1.4586 H 1 AT1 0.0081
|
| 49 |
+
37 H16 3.9648 33.9585 -1.1934 H 1 AT1 0.0081
|
| 50 |
+
38 H17 4.5714 32.6153 -2.2203 H 1 AT1 0.0081
|
| 51 |
+
@<TRIPOS>BOND
|
| 52 |
+
1 4 1 1
|
| 53 |
+
2 4 5 1
|
| 54 |
+
3 5 6 ar
|
| 55 |
+
4 7 9 1
|
| 56 |
+
5 14 7 1
|
| 57 |
+
6 12 9 2
|
| 58 |
+
7 13 12 1
|
| 59 |
+
8 13 14 2
|
| 60 |
+
9 18 19 ar
|
| 61 |
+
10 18 20 ar
|
| 62 |
+
11 18 21 ar
|
| 63 |
+
12 11 18 1
|
| 64 |
+
13 10 17 1
|
| 65 |
+
14 10 16 1
|
| 66 |
+
15 10 15 1
|
| 67 |
+
16 14 10 1
|
| 68 |
+
17 2 13 1
|
| 69 |
+
18 12 8 1
|
| 70 |
+
19 8 11 1
|
| 71 |
+
20 5 3 ar
|
| 72 |
+
21 4 2 1
|
| 73 |
+
22 1 22 1
|
| 74 |
+
23 1 23 1
|
| 75 |
+
24 1 24 1
|
| 76 |
+
25 2 25 1
|
| 77 |
+
26 2 26 1
|
| 78 |
+
27 4 27 1
|
| 79 |
+
28 11 28 1
|
| 80 |
+
29 11 29 1
|
| 81 |
+
30 15 30 1
|
| 82 |
+
31 15 31 1
|
| 83 |
+
32 15 32 1
|
| 84 |
+
33 16 33 1
|
| 85 |
+
34 16 34 1
|
| 86 |
+
35 16 35 1
|
| 87 |
+
36 17 36 1
|
| 88 |
+
37 17 37 1
|
| 89 |
+
38 17 38 1
|
| 90 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 91 |
+
1 AT1 1
|
| 92 |
+
|
1n0t/1n0t_ligand.sdf
ADDED
|
@@ -0,0 +1,88 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1n0t_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
41 41 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
8.0150 32.9430 -2.9770 N 0 3 0 0 0
|
| 6 |
+
6.8140 30.7370 -2.6580 C 0 0 0 0 0
|
| 7 |
+
8.4400 32.1850 -5.4490 O 0 0 0 0 0
|
| 8 |
+
8.0960 31.4250 -3.1610 C 0 0 0 0 0
|
| 9 |
+
8.3520 31.1560 -4.6900 C 0 0 0 0 0
|
| 10 |
+
8.4580 29.9620 -5.0600 O 0 0 0 0 0
|
| 11 |
+
6.2840 30.7320 1.0260 O 0 0 0 0 0
|
| 12 |
+
8.3920 28.9040 -1.0120 O 0 0 0 0 0
|
| 13 |
+
7.2870 29.7450 0.8810 N 0 0 0 0 0
|
| 14 |
+
4.8570 32.3230 -0.0980 C 0 0 0 0 0
|
| 15 |
+
9.1760 27.9820 -0.1920 C 0 0 0 0 0
|
| 16 |
+
7.5080 29.7090 -0.4080 C 0 0 0 0 0
|
| 17 |
+
6.7050 30.6280 -1.1620 C 0 0 0 0 0
|
| 18 |
+
5.9460 31.2470 -0.1910 C 0 0 0 0 0
|
| 19 |
+
3.5040 31.5980 0.0510 C 0 0 0 0 0
|
| 20 |
+
5.0920 33.2060 1.1300 C 0 0 0 0 0
|
| 21 |
+
4.7750 33.2270 -1.3290 C 0 0 0 0 0
|
| 22 |
+
10.8860 28.5520 -0.1840 P 0 0 0 0 0
|
| 23 |
+
10.9570 29.9690 0.2740 O 0 0 0 0 0
|
| 24 |
+
11.6020 27.5460 0.6740 O 0 0 0 0 0
|
| 25 |
+
11.3900 28.3560 -1.6550 O 0 0 0 0 0
|
| 26 |
+
8.8754 33.3720 -3.3178 H 0 0 0 0 0
|
| 27 |
+
7.2207 33.3062 -3.5039 H 0 0 0 0 0
|
| 28 |
+
7.8951 33.1584 -1.9872 H 0 0 0 0 0
|
| 29 |
+
5.9745 31.3458 -2.9938 H 0 0 0 0 0
|
| 30 |
+
6.8248 29.7201 -3.0503 H 0 0 0 0 0
|
| 31 |
+
8.3230 32.9798 -4.9235 H 0 0 0 0 0
|
| 32 |
+
8.9098 31.0046 -2.5702 H 0 0 0 0 0
|
| 33 |
+
8.7839 27.9581 0.8247 H 0 0 0 0 0
|
| 34 |
+
9.1186 26.9738 -0.6022 H 0 0 0 0 0
|
| 35 |
+
2.7104 32.3346 0.1761 H 0 0 0 0 0
|
| 36 |
+
3.3118 31.0030 -0.8418 H 0 0 0 0 0
|
| 37 |
+
3.5369 30.9457 0.9237 H 0 0 0 0 0
|
| 38 |
+
6.0244 33.7570 1.0067 H 0 0 0 0 0
|
| 39 |
+
4.2648 33.9080 1.2348 H 0 0 0 0 0
|
| 40 |
+
5.1536 32.5796 2.0199 H 0 0 0 0 0
|
| 41 |
+
3.9498 33.9289 -1.2084 H 0 0 0 0 0
|
| 42 |
+
5.7094 33.7778 -1.4366 H 0 0 0 0 0
|
| 43 |
+
4.6076 32.6163 -2.2162 H 0 0 0 0 0
|
| 44 |
+
11.4958 26.6705 0.2948 H 0 0 0 0 0
|
| 45 |
+
11.3216 27.4289 -1.8946 H 0 0 0 0 0
|
| 46 |
+
4 1 1 0 0 0
|
| 47 |
+
4 5 1 0 0 0
|
| 48 |
+
5 6 2 0 0 0
|
| 49 |
+
7 9 4 0 0 0
|
| 50 |
+
14 7 4 0 0 0
|
| 51 |
+
12 9 4 0 0 0
|
| 52 |
+
13 12 4 0 0 0
|
| 53 |
+
13 14 4 0 0 0
|
| 54 |
+
18 19 2 0 0 0
|
| 55 |
+
18 20 1 0 0 0
|
| 56 |
+
18 21 1 0 0 0
|
| 57 |
+
11 18 1 0 0 0
|
| 58 |
+
10 17 1 0 0 0
|
| 59 |
+
10 16 1 0 0 0
|
| 60 |
+
10 15 1 0 0 0
|
| 61 |
+
14 10 1 0 0 0
|
| 62 |
+
2 13 1 0 0 0
|
| 63 |
+
12 8 1 0 0 0
|
| 64 |
+
8 11 1 0 0 0
|
| 65 |
+
5 3 1 0 0 0
|
| 66 |
+
4 2 1 0 0 0
|
| 67 |
+
1 22 1 0 0 0
|
| 68 |
+
1 23 1 0 0 0
|
| 69 |
+
1 24 1 0 0 0
|
| 70 |
+
2 25 1 0 0 0
|
| 71 |
+
2 26 1 0 0 0
|
| 72 |
+
3 27 1 0 0 0
|
| 73 |
+
4 28 1 0 0 0
|
| 74 |
+
11 29 1 0 0 0
|
| 75 |
+
11 30 1 0 0 0
|
| 76 |
+
15 31 1 0 0 0
|
| 77 |
+
15 32 1 0 0 0
|
| 78 |
+
15 33 1 0 0 0
|
| 79 |
+
16 34 1 0 0 0
|
| 80 |
+
16 35 1 0 0 0
|
| 81 |
+
16 36 1 0 0 0
|
| 82 |
+
17 37 1 0 0 0
|
| 83 |
+
17 38 1 0 0 0
|
| 84 |
+
17 39 1 0 0 0
|
| 85 |
+
20 40 1 0 0 0
|
| 86 |
+
21 41 1 0 0 0
|
| 87 |
+
M END
|
| 88 |
+
$$$$
|
1n0t/1n0t_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1n0t/1n0t_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o0n/1o0n_ligand.mol2
ADDED
|
@@ -0,0 +1,81 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
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|
|
|
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|
|
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|
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|
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|
|
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|
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|
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|
|
|
|
|
|
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|
|
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|
|
|
|
|
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|
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|
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|
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|
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|
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|
|
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|
|
|
|
|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o0n_ligand
|
| 7 |
+
32 33 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 36.4670 -2.1580 11.9650 N.am 1 U3P -0.1592
|
| 14 |
+
2 C2 35.3090 -2.2720 11.2030 C.2 1 U3P 0.3328
|
| 15 |
+
3 N3 34.6430 -3.4670 11.3380 N.am 1 U3P -0.1865
|
| 16 |
+
4 C4 35.0020 -4.5360 12.1370 C.2 1 U3P 0.1822
|
| 17 |
+
5 C5 36.2080 -4.3460 12.8810 C.2 1 U3P 0.0062
|
| 18 |
+
6 C6 36.8850 -3.1960 12.7710 C.2 1 U3P 0.0591
|
| 19 |
+
7 O2 34.8970 -1.3810 10.4690 O.2 1 U3P -0.3815
|
| 20 |
+
8 O4 34.2850 -5.5360 12.1690 O.2 1 U3P -0.4124
|
| 21 |
+
9 P 38.4720 3.3630 13.0140 P.3 1 U3P 0.2013
|
| 22 |
+
10 O1P 37.4380 3.5170 14.1220 O.co2 1 U3P -0.5537
|
| 23 |
+
11 O2P 38.3210 4.3830 11.8990 O.co2 1 U3P -0.5537
|
| 24 |
+
12 O3P 39.8960 3.2260 13.5350 O.co2 1 U3P -0.5537
|
| 25 |
+
13 O5' 39.5890 -1.7090 14.3630 O.3 1 U3P -0.3924
|
| 26 |
+
14 C5' 40.3340 -0.9420 13.3980 C.3 1 U3P 0.0734
|
| 27 |
+
15 C4' 39.3940 -0.2170 12.4600 C.3 1 U3P 0.1182
|
| 28 |
+
16 O4' 38.5950 -1.1950 11.7380 O.3 1 U3P -0.3363
|
| 29 |
+
17 C3' 38.4090 0.7440 13.1230 C.3 1 U3P 0.1483
|
| 30 |
+
18 O3' 38.2390 1.9200 12.3410 O.3 1 U3P -0.2675
|
| 31 |
+
19 C2' 37.1140 -0.0620 13.1650 C.3 1 U3P 0.1433
|
| 32 |
+
20 O2' 35.9550 0.7430 13.1160 O.3 1 U3P -0.3833
|
| 33 |
+
21 C1' 37.2220 -0.8950 11.8900 C.3 1 U3P 0.2062
|
| 34 |
+
22 H1 33.8075 -3.5745 10.7992 H 1 U3P 0.2259
|
| 35 |
+
23 H2 36.5752 -5.1349 13.5358 H 1 U3P 0.0258
|
| 36 |
+
24 H3 37.8044 -3.0753 13.3421 H 1 U3P 0.1178
|
| 37 |
+
25 H4 39.0499 -2.3471 13.9106 H 1 U3P 0.2095
|
| 38 |
+
26 H5 40.9765 -1.6186 12.8154 H 1 U3P 0.0584
|
| 39 |
+
27 H6 40.9590 -0.2059 13.9248 H 1 U3P 0.0584
|
| 40 |
+
28 H7 40.0068 0.3556 11.7483 H 1 U3P 0.0650
|
| 41 |
+
29 H8 38.7415 1.0171 14.1353 H 1 U3P 0.0704
|
| 42 |
+
30 H9 37.0773 -0.6980 14.0617 H 1 U3P 0.0680
|
| 43 |
+
31 H10 35.1842 0.1885 13.1452 H 1 U3P 0.2101
|
| 44 |
+
32 H11 36.8586 -0.3087 11.0332 H 1 U3P 0.0997
|
| 45 |
+
@<TRIPOS>BOND
|
| 46 |
+
1 1 2 am
|
| 47 |
+
2 1 6 am
|
| 48 |
+
3 21 1 1
|
| 49 |
+
4 2 3 am
|
| 50 |
+
5 2 7 2
|
| 51 |
+
6 3 4 am
|
| 52 |
+
7 5 4 1
|
| 53 |
+
8 4 8 2
|
| 54 |
+
9 6 5 2
|
| 55 |
+
10 9 10 ar
|
| 56 |
+
11 9 11 ar
|
| 57 |
+
12 9 12 ar
|
| 58 |
+
13 18 9 1
|
| 59 |
+
14 14 13 1
|
| 60 |
+
15 15 14 1
|
| 61 |
+
16 15 16 1
|
| 62 |
+
17 17 15 1
|
| 63 |
+
18 16 21 1
|
| 64 |
+
19 17 18 1
|
| 65 |
+
20 17 19 1
|
| 66 |
+
21 19 20 1
|
| 67 |
+
22 19 21 1
|
| 68 |
+
23 3 22 1
|
| 69 |
+
24 5 23 1
|
| 70 |
+
25 6 24 1
|
| 71 |
+
26 13 25 1
|
| 72 |
+
27 14 26 1
|
| 73 |
+
28 14 27 1
|
| 74 |
+
29 15 28 1
|
| 75 |
+
30 17 29 1
|
| 76 |
+
31 19 30 1
|
| 77 |
+
32 20 31 1
|
| 78 |
+
33 21 32 1
|
| 79 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 80 |
+
1 U3P 1
|
| 81 |
+
|
1o0n/1o0n_ligand.sdf
ADDED
|
@@ -0,0 +1,75 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1o0n_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
34 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
36.4670 -2.1580 11.9650 N 0 0 0 0 0
|
| 6 |
+
35.3090 -2.2720 11.2030 C 0 0 0 0 0
|
| 7 |
+
34.6430 -3.4670 11.3380 N 0 0 0 0 0
|
| 8 |
+
35.0020 -4.5360 12.1370 C 0 0 0 0 0
|
| 9 |
+
36.2080 -4.3460 12.8810 C 0 0 0 0 0
|
| 10 |
+
36.8850 -3.1960 12.7710 C 0 0 0 0 0
|
| 11 |
+
34.8970 -1.3810 10.4690 O 0 0 0 0 0
|
| 12 |
+
34.2850 -5.5360 12.1690 O 0 0 0 0 0
|
| 13 |
+
38.4720 3.3630 13.0140 P 0 0 0 0 0
|
| 14 |
+
37.4380 3.5170 14.1220 O 0 0 0 0 0
|
| 15 |
+
38.3210 4.3830 11.8990 O 0 0 0 0 0
|
| 16 |
+
39.8960 3.2260 13.5350 O 0 0 0 0 0
|
| 17 |
+
39.5890 -1.7090 14.3630 O 0 0 0 0 0
|
| 18 |
+
40.3340 -0.9420 13.3980 C 0 0 0 0 0
|
| 19 |
+
39.3940 -0.2170 12.4600 C 0 0 0 0 0
|
| 20 |
+
38.5950 -1.1950 11.7380 O 0 0 0 0 0
|
| 21 |
+
38.4090 0.7440 13.1230 C 0 0 0 0 0
|
| 22 |
+
38.2390 1.9200 12.3410 O 0 0 0 0 0
|
| 23 |
+
37.1140 -0.0620 13.1650 C 0 0 0 0 0
|
| 24 |
+
35.9550 0.7430 13.1160 O 0 0 0 0 0
|
| 25 |
+
37.2220 -0.8950 11.8900 C 0 0 0 0 0
|
| 26 |
+
33.7908 -3.5767 10.7884 H 0 0 0 0 0
|
| 27 |
+
36.5756 -5.1356 13.5364 H 0 0 0 0 0
|
| 28 |
+
37.8052 -3.0752 13.3426 H 0 0 0 0 0
|
| 29 |
+
37.5869 2.8463 14.7925 H 0 0 0 0 0
|
| 30 |
+
39.9179 2.5683 14.2340 H 0 0 0 0 0
|
| 31 |
+
40.1990 -2.1622 14.9497 H 0 0 0 0 0
|
| 32 |
+
40.9632 -1.6170 12.8178 H 0 0 0 0 0
|
| 33 |
+
40.9458 -0.2089 13.9236 H 0 0 0 0 0
|
| 34 |
+
40.0478 0.3792 11.8235 H 0 0 0 0 0
|
| 35 |
+
38.7408 1.0832 14.1043 H 0 0 0 0 0
|
| 36 |
+
37.0125 -0.6312 14.0890 H 0 0 0 0 0
|
| 37 |
+
35.1761 0.1826 13.1455 H 0 0 0 0 0
|
| 38 |
+
36.8054 -0.3327 11.0544 H 0 0 0 0 0
|
| 39 |
+
1 2 1 0 0 0
|
| 40 |
+
1 6 1 0 0 0
|
| 41 |
+
21 1 1 0 0 0
|
| 42 |
+
2 3 1 0 0 0
|
| 43 |
+
2 7 2 0 0 0
|
| 44 |
+
3 4 1 0 0 0
|
| 45 |
+
5 4 1 0 0 0
|
| 46 |
+
4 8 2 0 0 0
|
| 47 |
+
6 5 2 0 0 0
|
| 48 |
+
9 10 1 0 0 0
|
| 49 |
+
9 11 2 0 0 0
|
| 50 |
+
9 12 1 0 0 0
|
| 51 |
+
18 9 1 0 0 0
|
| 52 |
+
14 13 1 0 0 0
|
| 53 |
+
15 14 1 0 0 0
|
| 54 |
+
15 16 1 0 0 0
|
| 55 |
+
17 15 1 0 0 0
|
| 56 |
+
16 21 1 0 0 0
|
| 57 |
+
17 18 1 0 0 0
|
| 58 |
+
17 19 1 0 0 0
|
| 59 |
+
19 20 1 0 0 0
|
| 60 |
+
19 21 1 0 0 0
|
| 61 |
+
3 22 1 0 0 0
|
| 62 |
+
5 23 1 0 0 0
|
| 63 |
+
6 24 1 0 0 0
|
| 64 |
+
10 25 1 0 0 0
|
| 65 |
+
12 26 1 0 0 0
|
| 66 |
+
13 27 1 0 0 0
|
| 67 |
+
14 28 1 0 0 0
|
| 68 |
+
14 29 1 0 0 0
|
| 69 |
+
15 30 1 0 0 0
|
| 70 |
+
17 31 1 0 0 0
|
| 71 |
+
19 32 1 0 0 0
|
| 72 |
+
20 33 1 0 0 0
|
| 73 |
+
21 34 1 0 0 0
|
| 74 |
+
M END
|
| 75 |
+
$$$$
|
1o0n/1o0n_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,962 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
|
|
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|
|
|
|
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|
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|
|
|
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|
|
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|
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|
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|
|
|
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|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
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|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N LYS A 1 36.600 20.762 10.361 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA LYS A 1 37.012 19.474 10.914 1.00 0.00 C
|
| 4 |
+
ATOM 3 C LYS A 1 35.805 18.578 11.177 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB LYS A 1 37.807 19.674 12.205 1.00 0.00 C
|
| 6 |
+
ATOM 5 O LYS A 1 34.798 19.029 11.726 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG LYS A 1 38.635 18.465 12.615 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD LYS A 1 39.505 18.768 13.828 1.00 0.00 C
|
| 9 |
+
ATOM 8 CE LYS A 1 40.307 17.548 14.262 1.00 0.00 C
|
| 10 |
+
ATOM 9 NZ LYS A 1 41.187 17.851 15.429 1.00 0.00 N
|
| 11 |
+
ATOM 10 N GLU A 2 35.706 17.355 10.615 1.00 0.00 N
|
| 12 |
+
ATOM 11 CA GLU A 2 34.578 16.437 10.750 1.00 0.00 C
|
| 13 |
+
ATOM 12 C GLU A 2 34.448 15.930 12.184 1.00 0.00 C
|
| 14 |
+
ATOM 13 CB GLU A 2 34.725 15.258 9.786 1.00 0.00 C
|
| 15 |
+
ATOM 14 O GLU A 2 35.451 15.634 12.836 1.00 0.00 O
|
| 16 |
+
ATOM 15 CG GLU A 2 33.532 14.314 9.782 1.00 0.00 C
|
| 17 |
+
ATOM 16 CD GLU A 2 33.704 13.133 8.840 1.00 0.00 C
|
| 18 |
+
ATOM 17 OE1 GLU A 2 34.841 12.627 8.702 1.00 0.00 O
|
| 19 |
+
ATOM 18 OE2 GLU A 2 32.694 12.711 8.233 1.00 0.00 O
|
| 20 |
+
ATOM 19 N THR A 3 33.273 15.972 12.787 1.00 0.00 N
|
| 21 |
+
ATOM 20 CA THR A 3 33.036 15.427 14.120 1.00 0.00 C
|
| 22 |
+
ATOM 21 C THR A 3 33.213 13.912 14.124 1.00 0.00 C
|
| 23 |
+
ATOM 22 CB THR A 3 31.626 15.784 14.627 1.00 0.00 C
|
| 24 |
+
ATOM 23 O THR A 3 33.187 13.276 13.068 1.00 0.00 O
|
| 25 |
+
ATOM 24 CG2 THR A 3 31.379 17.288 14.552 1.00 0.00 C
|
| 26 |
+
ATOM 25 OG1 THR A 3 30.651 15.111 13.821 1.00 0.00 O
|
| 27 |
+
ATOM 26 N ALA A 4 33.455 13.352 15.363 1.00 0.00 N
|
| 28 |
+
ATOM 27 CA ALA A 4 33.558 11.900 15.490 1.00 0.00 C
|
| 29 |
+
ATOM 28 C ALA A 4 32.303 11.213 14.961 1.00 0.00 C
|
| 30 |
+
ATOM 29 CB ALA A 4 33.801 11.510 16.946 1.00 0.00 C
|
| 31 |
+
ATOM 30 O ALA A 4 32.388 10.175 14.298 1.00 0.00 O
|
| 32 |
+
ATOM 31 N ALA A 5 31.111 11.738 15.230 1.00 0.00 N
|
| 33 |
+
ATOM 32 CA ALA A 5 29.852 11.178 14.743 1.00 0.00 C
|
| 34 |
+
ATOM 33 C ALA A 5 29.773 11.250 13.221 1.00 0.00 C
|
| 35 |
+
ATOM 34 CB ALA A 5 28.667 11.908 15.369 1.00 0.00 C
|
| 36 |
+
ATOM 35 O ALA A 5 29.342 10.296 12.569 1.00 0.00 O
|
| 37 |
+
ATOM 36 N ALA A 6 30.159 12.353 12.682 1.00 0.00 N
|
| 38 |
+
ATOM 37 CA ALA A 6 30.151 12.506 11.229 1.00 0.00 C
|
| 39 |
+
ATOM 38 C ALA A 6 31.139 11.545 10.572 1.00 0.00 C
|
| 40 |
+
ATOM 39 CB ALA A 6 30.478 13.947 10.844 1.00 0.00 C
|
| 41 |
+
ATOM 40 O ALA A 6 30.848 10.972 9.520 1.00 0.00 O
|
| 42 |
+
ATOM 41 N LYS A 7 32.266 11.453 11.224 1.00 0.00 N
|
| 43 |
+
ATOM 42 CA LYS A 7 33.253 10.497 10.731 1.00 0.00 C
|
| 44 |
+
ATOM 43 C LYS A 7 32.700 9.074 10.756 1.00 0.00 C
|
| 45 |
+
ATOM 44 CB LYS A 7 34.536 10.576 11.559 1.00 0.00 C
|
| 46 |
+
ATOM 45 O LYS A 7 32.887 8.314 9.803 1.00 0.00 O
|
| 47 |
+
ATOM 46 CG LYS A 7 35.650 9.666 11.063 1.00 0.00 C
|
| 48 |
+
ATOM 47 CD LYS A 7 36.909 9.811 11.908 1.00 0.00 C
|
| 49 |
+
ATOM 48 CE LYS A 7 38.025 8.902 11.412 1.00 0.00 C
|
| 50 |
+
ATOM 49 NZ LYS A 7 39.266 9.051 12.229 1.00 0.00 N
|
| 51 |
+
ATOM 50 N PHE A 8 31.998 8.668 11.840 1.00 0.00 N
|
| 52 |
+
ATOM 51 CA PHE A 8 31.354 7.363 11.930 1.00 0.00 C
|
| 53 |
+
ATOM 52 C PHE A 8 30.383 7.158 10.773 1.00 0.00 C
|
| 54 |
+
ATOM 53 CB PHE A 8 30.617 7.217 13.265 1.00 0.00 C
|
| 55 |
+
ATOM 54 O PHE A 8 30.405 6.115 10.115 1.00 0.00 O
|
| 56 |
+
ATOM 55 CG PHE A 8 29.843 5.933 13.394 1.00 0.00 C
|
| 57 |
+
ATOM 56 CD1 PHE A 8 30.420 4.815 13.985 1.00 0.00 C
|
| 58 |
+
ATOM 57 CD2 PHE A 8 28.539 5.843 12.925 1.00 0.00 C
|
| 59 |
+
ATOM 58 CE1 PHE A 8 29.706 3.624 14.105 1.00 0.00 C
|
| 60 |
+
ATOM 59 CE2 PHE A 8 27.821 4.657 13.042 1.00 0.00 C
|
| 61 |
+
ATOM 60 CZ PHE A 8 28.406 3.548 13.632 1.00 0.00 C
|
| 62 |
+
ATOM 61 N GLU A 9 29.555 8.122 10.521 1.00 0.00 N
|
| 63 |
+
ATOM 62 CA GLU A 9 28.548 8.005 9.470 1.00 0.00 C
|
| 64 |
+
ATOM 63 C GLU A 9 29.199 7.858 8.098 1.00 0.00 C
|
| 65 |
+
ATOM 64 CB GLU A 9 27.613 9.217 9.483 1.00 0.00 C
|
| 66 |
+
ATOM 65 O GLU A 9 28.801 7.002 7.305 1.00 0.00 O
|
| 67 |
+
ATOM 66 CG GLU A 9 26.715 9.286 10.708 1.00 0.00 C
|
| 68 |
+
ATOM 67 CD GLU A 9 25.744 10.458 10.674 1.00 0.00 C
|
| 69 |
+
ATOM 68 OE1 GLU A 9 25.408 10.934 9.567 1.00 0.00 O
|
| 70 |
+
ATOM 69 OE2 GLU A 9 25.318 10.901 11.764 1.00 0.00 O
|
| 71 |
+
ATOM 70 N ARG A 10 30.154 8.695 7.852 1.00 0.00 N
|
| 72 |
+
ATOM 71 CA ARG A 10 30.851 8.636 6.571 1.00 0.00 C
|
| 73 |
+
ATOM 72 C ARG A 10 31.520 7.280 6.374 1.00 0.00 C
|
| 74 |
+
ATOM 73 CB ARG A 10 31.892 9.753 6.473 1.00 0.00 C
|
| 75 |
+
ATOM 74 O ARG A 10 31.461 6.706 5.285 1.00 0.00 O
|
| 76 |
+
ATOM 75 CG ARG A 10 32.740 9.696 5.212 1.00 0.00 C
|
| 77 |
+
ATOM 76 CD ARG A 10 33.683 10.886 5.112 1.00 0.00 C
|
| 78 |
+
ATOM 77 NE ARG A 10 34.562 10.977 6.274 1.00 0.00 N
|
| 79 |
+
ATOM 78 NH1 ARG A 10 36.034 9.352 5.546 1.00 0.00 N
|
| 80 |
+
ATOM 79 NH2 ARG A 10 36.387 10.410 7.549 1.00 0.00 N
|
| 81 |
+
ATOM 80 CZ ARG A 10 35.659 10.246 6.453 1.00 0.00 C
|
| 82 |
+
ATOM 81 N GLN A 11 32.103 6.730 7.417 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA GLN A 11 32.920 5.526 7.299 1.00 0.00 C
|
| 84 |
+
ATOM 83 C GLN A 11 32.053 4.270 7.317 1.00 0.00 C
|
| 85 |
+
ATOM 84 CB GLN A 11 33.955 5.466 8.421 1.00 0.00 C
|
| 86 |
+
ATOM 85 O GLN A 11 32.424 3.245 6.741 1.00 0.00 O
|
| 87 |
+
ATOM 86 CG GLN A 11 35.035 6.535 8.321 1.00 0.00 C
|
| 88 |
+
ATOM 87 CD GLN A 11 36.143 6.349 9.340 1.00 0.00 C
|
| 89 |
+
ATOM 88 NE2 GLN A 11 37.094 7.277 9.358 1.00 0.00 N
|
| 90 |
+
ATOM 89 OE1 GLN A 11 36.144 5.380 10.105 1.00 0.00 O
|
| 91 |
+
ATOM 90 N HIS A 12 30.794 4.331 7.898 1.00 0.00 N
|
| 92 |
+
ATOM 91 CA HIS A 12 30.172 3.042 8.182 1.00 0.00 C
|
| 93 |
+
ATOM 92 C HIS A 12 28.735 2.999 7.673 1.00 0.00 C
|
| 94 |
+
ATOM 93 CB HIS A 12 30.207 2.750 9.683 1.00 0.00 C
|
| 95 |
+
ATOM 94 O HIS A 12 28.151 1.921 7.538 1.00 0.00 O
|
| 96 |
+
ATOM 95 CG HIS A 12 31.589 2.610 10.236 1.00 0.00 C
|
| 97 |
+
ATOM 96 CD2 HIS A 12 32.333 3.451 10.992 1.00 0.00 C
|
| 98 |
+
ATOM 97 ND1 HIS A 12 32.366 1.493 10.021 1.00 0.00 N
|
| 99 |
+
ATOM 98 CE1 HIS A 12 33.532 1.653 10.625 1.00 0.00 C
|
| 100 |
+
ATOM 99 NE2 HIS A 12 33.538 2.833 11.221 1.00 0.00 N
|
| 101 |
+
ATOM 100 N MET A 13 28.107 4.074 7.401 1.00 0.00 N
|
| 102 |
+
ATOM 101 CA MET A 13 26.689 4.069 7.050 1.00 0.00 C
|
| 103 |
+
ATOM 102 C MET A 13 26.503 4.018 5.537 1.00 0.00 C
|
| 104 |
+
ATOM 103 CB MET A 13 25.989 5.304 7.622 1.00 0.00 C
|
| 105 |
+
ATOM 104 O MET A 13 27.117 4.796 4.806 1.00 0.00 O
|
| 106 |
+
ATOM 105 CG MET A 13 26.068 5.407 9.137 1.00 0.00 C
|
| 107 |
+
ATOM 106 SD MET A 13 25.335 3.952 9.980 1.00 0.00 S
|
| 108 |
+
ATOM 107 CE MET A 13 23.616 4.088 9.414 1.00 0.00 C
|
| 109 |
+
ATOM 108 N ASP A 14 25.732 3.124 5.084 1.00 0.00 N
|
| 110 |
+
ATOM 109 CA ASP A 14 25.244 3.056 3.710 1.00 0.00 C
|
| 111 |
+
ATOM 110 C ASP A 14 23.822 2.501 3.659 1.00 0.00 C
|
| 112 |
+
ATOM 111 CB ASP A 14 26.174 2.197 2.852 1.00 0.00 C
|
| 113 |
+
ATOM 112 O ASP A 14 23.625 1.301 3.454 1.00 0.00 O
|
| 114 |
+
ATOM 113 CG ASP A 14 25.765 2.160 1.389 1.00 0.00 C
|
| 115 |
+
ATOM 114 OD1 ASP A 14 25.064 3.086 0.928 1.00 0.00 O
|
| 116 |
+
ATOM 115 OD2 ASP A 14 26.145 1.193 0.693 1.00 0.00 O
|
| 117 |
+
ATOM 116 N SER A 15 22.816 3.391 3.844 1.00 0.00 N
|
| 118 |
+
ATOM 117 CA SER A 15 21.425 2.954 3.912 1.00 0.00 C
|
| 119 |
+
ATOM 118 C SER A 15 20.864 2.677 2.522 1.00 0.00 C
|
| 120 |
+
ATOM 119 CB SER A 15 20.567 4.005 4.617 1.00 0.00 C
|
| 121 |
+
ATOM 120 O SER A 15 19.750 2.166 2.387 1.00 0.00 O
|
| 122 |
+
ATOM 121 OG SER A 15 20.792 5.291 4.065 1.00 0.00 O
|
| 123 |
+
ATOM 122 N SER A 16 21.583 2.870 1.537 1.00 0.00 N
|
| 124 |
+
ATOM 123 CA SER A 16 21.170 2.586 0.166 1.00 0.00 C
|
| 125 |
+
ATOM 124 C SER A 16 21.558 1.169 -0.245 1.00 0.00 C
|
| 126 |
+
ATOM 125 CB SER A 16 21.792 3.594 -0.801 1.00 0.00 C
|
| 127 |
+
ATOM 126 O SER A 16 22.736 0.808 -0.214 1.00 0.00 O
|
| 128 |
+
ATOM 127 OG SER A 16 21.481 3.260 -2.144 1.00 0.00 O
|
| 129 |
+
ATOM 128 N THR A 17 20.690 0.106 0.047 1.00 0.00 N
|
| 130 |
+
ATOM 129 CA THR A 17 20.834 -1.345 0.005 1.00 0.00 C
|
| 131 |
+
ATOM 130 C THR A 17 21.162 -1.816 -1.409 1.00 0.00 C
|
| 132 |
+
ATOM 131 CB THR A 17 19.556 -2.048 0.498 1.00 0.00 C
|
| 133 |
+
ATOM 132 O THR A 17 21.590 -2.955 -1.607 1.00 0.00 O
|
| 134 |
+
ATOM 133 CG2 THR A 17 19.276 -1.720 1.961 1.00 0.00 C
|
| 135 |
+
ATOM 134 OG1 THR A 17 18.444 -1.619 -0.297 1.00 0.00 O
|
| 136 |
+
ATOM 135 N SER A 18 20.770 -1.177 -2.434 1.00 0.00 N
|
| 137 |
+
ATOM 136 CA SER A 18 20.628 -1.816 -3.738 1.00 0.00 C
|
| 138 |
+
ATOM 137 C SER A 18 21.975 -2.296 -4.267 1.00 0.00 C
|
| 139 |
+
ATOM 138 CB SER A 18 19.992 -0.853 -4.741 1.00 0.00 C
|
| 140 |
+
ATOM 139 O SER A 18 22.051 -3.318 -4.953 1.00 0.00 O
|
| 141 |
+
ATOM 140 OG SER A 18 20.770 0.326 -4.870 1.00 0.00 O
|
| 142 |
+
ATOM 141 N ALA A 19 23.055 -1.804 -3.777 1.00 0.00 N
|
| 143 |
+
ATOM 142 CA ALA A 19 24.335 -2.158 -4.385 1.00 0.00 C
|
| 144 |
+
ATOM 143 C ALA A 19 25.111 -3.130 -3.501 1.00 0.00 C
|
| 145 |
+
ATOM 144 CB ALA A 19 25.165 -0.903 -4.647 1.00 0.00 C
|
| 146 |
+
ATOM 145 O ALA A 19 26.150 -3.656 -3.908 1.00 0.00 O
|
| 147 |
+
ATOM 146 N ALA A 20 24.603 -3.508 -2.425 1.00 0.00 N
|
| 148 |
+
ATOM 147 CA ALA A 20 25.381 -4.359 -1.531 1.00 0.00 C
|
| 149 |
+
ATOM 148 C ALA A 20 25.567 -5.753 -2.123 1.00 0.00 C
|
| 150 |
+
ATOM 149 CB ALA A 20 24.710 -4.450 -0.163 1.00 0.00 C
|
| 151 |
+
ATOM 150 O ALA A 20 26.487 -6.480 -1.741 1.00 0.00 O
|
| 152 |
+
ATOM 151 N SER A 21 24.828 -6.061 -3.217 1.00 0.00 N
|
| 153 |
+
ATOM 152 CA SER A 21 24.929 -7.410 -3.763 1.00 0.00 C
|
| 154 |
+
ATOM 153 C SER A 21 26.048 -7.506 -4.796 1.00 0.00 C
|
| 155 |
+
ATOM 154 CB SER A 21 23.603 -7.834 -4.396 1.00 0.00 C
|
| 156 |
+
ATOM 155 O SER A 21 26.372 -8.597 -5.268 1.00 0.00 O
|
| 157 |
+
ATOM 156 OG SER A 21 23.178 -6.884 -5.358 1.00 0.00 O
|
| 158 |
+
ATOM 157 N SER A 22 26.601 -6.385 -5.012 1.00 0.00 N
|
| 159 |
+
ATOM 158 CA SER A 22 27.665 -6.444 -6.009 1.00 0.00 C
|
| 160 |
+
ATOM 159 C SER A 22 28.983 -6.891 -5.385 1.00 0.00 C
|
| 161 |
+
ATOM 160 CB SER A 22 27.845 -5.081 -6.681 1.00 0.00 C
|
| 162 |
+
ATOM 161 O SER A 22 29.333 -6.459 -4.285 1.00 0.00 O
|
| 163 |
+
ATOM 162 OG SER A 22 29.036 -5.054 -7.450 1.00 0.00 O
|
| 164 |
+
ATOM 163 N SER A 23 29.701 -7.793 -6.046 1.00 0.00 N
|
| 165 |
+
ATOM 164 CA SER A 23 31.014 -8.256 -5.612 1.00 0.00 C
|
| 166 |
+
ATOM 165 C SER A 23 32.019 -7.109 -5.571 1.00 0.00 C
|
| 167 |
+
ATOM 166 CB SER A 23 31.526 -9.362 -6.536 1.00 0.00 C
|
| 168 |
+
ATOM 167 O SER A 23 33.028 -7.185 -4.867 1.00 0.00 O
|
| 169 |
+
ATOM 168 OG SER A 23 31.600 -8.904 -7.876 1.00 0.00 O
|
| 170 |
+
ATOM 169 N ASN A 24 31.665 -6.038 -6.273 1.00 0.00 N
|
| 171 |
+
ATOM 170 CA ASN A 24 32.565 -4.894 -6.349 1.00 0.00 C
|
| 172 |
+
ATOM 171 C ASN A 24 32.197 -3.821 -5.327 1.00 0.00 C
|
| 173 |
+
ATOM 172 CB ASN A 24 32.568 -4.304 -7.760 1.00 0.00 C
|
| 174 |
+
ATOM 173 O ASN A 24 32.728 -2.710 -5.368 1.00 0.00 O
|
| 175 |
+
ATOM 174 CG ASN A 24 33.800 -3.467 -8.041 1.00 0.00 C
|
| 176 |
+
ATOM 175 ND2 ASN A 24 33.647 -2.450 -8.880 1.00 0.00 N
|
| 177 |
+
ATOM 176 OD1 ASN A 24 34.880 -3.732 -7.509 1.00 0.00 O
|
| 178 |
+
ATOM 177 N TYR A 25 31.182 -4.040 -4.533 1.00 0.00 N
|
| 179 |
+
ATOM 178 CA TYR A 25 30.655 -3.071 -3.578 1.00 0.00 C
|
| 180 |
+
ATOM 179 C TYR A 25 31.775 -2.463 -2.744 1.00 0.00 C
|
| 181 |
+
ATOM 180 CB TYR A 25 29.619 -3.730 -2.661 1.00 0.00 C
|
| 182 |
+
ATOM 181 O TYR A 25 31.904 -1.239 -2.664 1.00 0.00 O
|
| 183 |
+
ATOM 182 CG TYR A 25 29.195 -2.861 -1.503 1.00 0.00 C
|
| 184 |
+
ATOM 183 CD1 TYR A 25 29.817 -2.970 -0.261 1.00 0.00 C
|
| 185 |
+
ATOM 184 CD2 TYR A 25 28.173 -1.929 -1.646 1.00 0.00 C
|
| 186 |
+
ATOM 185 CE1 TYR A 25 29.429 -2.173 0.811 1.00 0.00 C
|
| 187 |
+
ATOM 186 CE2 TYR A 25 27.776 -1.127 -0.581 1.00 0.00 C
|
| 188 |
+
ATOM 187 OH TYR A 25 28.021 -0.464 1.699 1.00 0.00 O
|
| 189 |
+
ATOM 188 CZ TYR A 25 28.410 -1.255 0.642 1.00 0.00 C
|
| 190 |
+
ATOM 189 N CYS A 26 32.545 -3.348 -2.143 1.00 0.00 N
|
| 191 |
+
ATOM 190 CA CYS A 26 33.572 -2.867 -1.225 1.00 0.00 C
|
| 192 |
+
ATOM 191 C CYS A 26 34.595 -2.007 -1.956 1.00 0.00 C
|
| 193 |
+
ATOM 192 CB CYS A 26 34.273 -4.042 -0.544 1.00 0.00 C
|
| 194 |
+
ATOM 193 O CYS A 26 34.981 -0.943 -1.466 1.00 0.00 O
|
| 195 |
+
ATOM 194 SG CYS A 26 33.317 -4.783 0.797 1.00 0.00 S
|
| 196 |
+
ATOM 195 N ASN A 27 35.062 -2.446 -3.151 1.00 0.00 N
|
| 197 |
+
ATOM 196 CA ASN A 27 36.034 -1.648 -3.889 1.00 0.00 C
|
| 198 |
+
ATOM 197 C ASN A 27 35.495 -0.256 -4.203 1.00 0.00 C
|
| 199 |
+
ATOM 198 CB ASN A 27 36.447 -2.362 -5.178 1.00 0.00 C
|
| 200 |
+
ATOM 199 O ASN A 27 36.213 0.737 -4.074 1.00 0.00 O
|
| 201 |
+
ATOM 200 CG ASN A 27 37.274 -3.606 -4.919 1.00 0.00 C
|
| 202 |
+
ATOM 201 ND2 ASN A 27 37.159 -4.589 -5.804 1.00 0.00 N
|
| 203 |
+
ATOM 202 OD1 ASN A 27 38.009 -3.683 -3.930 1.00 0.00 O
|
| 204 |
+
ATOM 203 N GLN A 28 34.257 -0.172 -4.560 1.00 0.00 N
|
| 205 |
+
ATOM 204 CA GLN A 28 33.629 1.097 -4.913 1.00 0.00 C
|
| 206 |
+
ATOM 205 C GLN A 28 33.418 1.969 -3.677 1.00 0.00 C
|
| 207 |
+
ATOM 206 CB GLN A 28 32.294 0.858 -5.620 1.00 0.00 C
|
| 208 |
+
ATOM 207 O GLN A 28 33.762 3.153 -3.680 1.00 0.00 O
|
| 209 |
+
ATOM 208 CG GLN A 28 32.434 0.253 -7.011 1.00 0.00 C
|
| 210 |
+
ATOM 209 CD GLN A 28 31.096 0.008 -7.681 1.00 0.00 C
|
| 211 |
+
ATOM 210 NE2 GLN A 28 31.126 -0.628 -8.847 1.00 0.00 N
|
| 212 |
+
ATOM 211 OE1 GLN A 28 30.044 0.384 -7.156 1.00 0.00 O
|
| 213 |
+
ATOM 212 N MET A 29 32.925 1.350 -2.637 1.00 0.00 N
|
| 214 |
+
ATOM 213 CA MET A 29 32.539 2.136 -1.468 1.00 0.00 C
|
| 215 |
+
ATOM 214 C MET A 29 33.771 2.612 -0.704 1.00 0.00 C
|
| 216 |
+
ATOM 215 CB MET A 29 31.635 1.319 -0.544 1.00 0.00 C
|
| 217 |
+
ATOM 216 O MET A 29 33.810 3.748 -0.225 1.00 0.00 O
|
| 218 |
+
ATOM 217 CG MET A 29 30.216 1.155 -1.064 1.00 0.00 C
|
| 219 |
+
ATOM 218 SD MET A 29 29.325 2.754 -1.193 1.00 0.00 S
|
| 220 |
+
ATOM 219 CE MET A 29 28.983 3.072 0.560 1.00 0.00 C
|
| 221 |
+
ATOM 220 N MET A 30 34.817 1.696 -0.560 1.00 0.00 N
|
| 222 |
+
ATOM 221 CA MET A 30 36.039 2.108 0.125 1.00 0.00 C
|
| 223 |
+
ATOM 222 C MET A 30 36.660 3.324 -0.554 1.00 0.00 C
|
| 224 |
+
ATOM 223 CB MET A 30 37.048 0.959 0.166 1.00 0.00 C
|
| 225 |
+
ATOM 224 O MET A 30 37.087 4.265 0.118 1.00 0.00 O
|
| 226 |
+
ATOM 225 CG MET A 30 36.545 -0.273 0.902 1.00 0.00 C
|
| 227 |
+
ATOM 226 SD MET A 30 36.415 -0.004 2.713 1.00 0.00 S
|
| 228 |
+
ATOM 227 CE MET A 30 38.162 -0.144 3.183 1.00 0.00 C
|
| 229 |
+
ATOM 228 N LYS A 31 36.622 3.370 -1.836 1.00 0.00 N
|
| 230 |
+
ATOM 229 CA LYS A 31 37.179 4.478 -2.606 1.00 0.00 C
|
| 231 |
+
ATOM 230 C LYS A 31 36.285 5.711 -2.522 1.00 0.00 C
|
| 232 |
+
ATOM 231 CB LYS A 31 37.375 4.070 -4.067 1.00 0.00 C
|
| 233 |
+
ATOM 232 O LYS A 31 36.762 6.813 -2.245 1.00 0.00 O
|
| 234 |
+
ATOM 233 CG LYS A 31 38.098 5.113 -4.908 1.00 0.00 C
|
| 235 |
+
ATOM 234 CD LYS A 31 38.357 4.608 -6.323 1.00 0.00 C
|
| 236 |
+
ATOM 235 CE LYS A 31 39.083 5.649 -7.164 1.00 0.00 C
|
| 237 |
+
ATOM 236 NZ LYS A 31 39.365 5.148 -8.543 1.00 0.00 N
|
| 238 |
+
ATOM 237 N SER A 32 34.973 5.592 -2.718 1.00 0.00 N
|
| 239 |
+
ATOM 238 CA SER A 32 34.054 6.724 -2.771 1.00 0.00 C
|
| 240 |
+
ATOM 239 C SER A 32 33.966 7.426 -1.420 1.00 0.00 C
|
| 241 |
+
ATOM 240 CB SER A 32 32.663 6.266 -3.208 1.00 0.00 C
|
| 242 |
+
ATOM 241 O SER A 32 33.709 8.630 -1.355 1.00 0.00 O
|
| 243 |
+
ATOM 242 OG SER A 32 32.022 5.542 -2.171 1.00 0.00 O
|
| 244 |
+
ATOM 243 N ARG A 33 34.244 6.660 -0.346 1.00 0.00 N
|
| 245 |
+
ATOM 244 CA ARG A 33 34.171 7.246 0.988 1.00 0.00 C
|
| 246 |
+
ATOM 245 C ARG A 33 35.549 7.691 1.467 1.00 0.00 C
|
| 247 |
+
ATOM 246 CB ARG A 33 33.568 6.250 1.980 1.00 0.00 C
|
| 248 |
+
ATOM 247 O ARG A 33 35.729 8.012 2.643 1.00 0.00 O
|
| 249 |
+
ATOM 248 CG ARG A 33 32.148 5.824 1.640 1.00 0.00 C
|
| 250 |
+
ATOM 249 CD ARG A 33 31.164 6.977 1.785 1.00 0.00 C
|
| 251 |
+
ATOM 250 NE ARG A 33 29.792 6.548 1.533 1.00 0.00 N
|
| 252 |
+
ATOM 251 NH1 ARG A 33 29.029 7.040 3.658 1.00 0.00 N
|
| 253 |
+
ATOM 252 NH2 ARG A 33 27.596 6.172 2.093 1.00 0.00 N
|
| 254 |
+
ATOM 253 CZ ARG A 33 28.808 6.587 2.429 1.00 0.00 C
|
| 255 |
+
ATOM 254 N ASN A 34 36.494 7.706 0.547 1.00 0.00 N
|
| 256 |
+
ATOM 255 CA ASN A 34 37.848 8.187 0.803 1.00 0.00 C
|
| 257 |
+
ATOM 256 C ASN A 34 38.506 7.424 1.949 1.00 0.00 C
|
| 258 |
+
ATOM 257 CB ASN A 34 37.836 9.688 1.103 1.00 0.00 C
|
| 259 |
+
ATOM 258 O ASN A 34 39.230 8.010 2.757 1.00 0.00 O
|
| 260 |
+
ATOM 259 CG ASN A 34 37.563 10.527 -0.130 1.00 0.00 C
|
| 261 |
+
ATOM 260 ND2 ASN A 34 36.739 11.557 0.024 1.00 0.00 N
|
| 262 |
+
ATOM 261 OD1 ASN A 34 38.088 10.252 -1.212 1.00 0.00 O
|
| 263 |
+
ATOM 262 N LEU A 35 38.282 6.134 2.035 1.00 0.00 N
|
| 264 |
+
ATOM 263 CA LEU A 35 38.872 5.305 3.080 1.00 0.00 C
|
| 265 |
+
ATOM 264 C LEU A 35 40.199 4.712 2.619 1.00 0.00 C
|
| 266 |
+
ATOM 265 CB LEU A 35 37.910 4.183 3.481 1.00 0.00 C
|
| 267 |
+
ATOM 266 O LEU A 35 40.890 4.048 3.395 1.00 0.00 O
|
| 268 |
+
ATOM 267 CG LEU A 35 36.549 4.619 4.026 1.00 0.00 C
|
| 269 |
+
ATOM 268 CD1 LEU A 35 35.696 3.399 4.357 1.00 0.00 C
|
| 270 |
+
ATOM 269 CD2 LEU A 35 36.724 5.505 5.256 1.00 0.00 C
|
| 271 |
+
ATOM 270 N THR A 36 40.557 4.997 1.378 1.00 0.00 N
|
| 272 |
+
ATOM 271 CA THR A 36 41.796 4.487 0.800 1.00 0.00 C
|
| 273 |
+
ATOM 272 C THR A 36 42.665 5.632 0.288 1.00 0.00 C
|
| 274 |
+
ATOM 273 CB THR A 36 41.512 3.501 -0.349 1.00 0.00 C
|
| 275 |
+
ATOM 274 O THR A 36 43.485 5.441 -0.613 1.00 0.00 O
|
| 276 |
+
ATOM 275 CG2 THR A 36 40.726 2.291 0.145 1.00 0.00 C
|
| 277 |
+
ATOM 276 OG1 THR A 36 40.752 4.168 -1.365 1.00 0.00 O
|
| 278 |
+
ATOM 277 N LYS A 37 42.408 6.869 0.728 1.00 0.00 N
|
| 279 |
+
ATOM 278 CA LYS A 37 43.109 8.054 0.239 1.00 0.00 C
|
| 280 |
+
ATOM 279 C LYS A 37 44.608 7.953 0.504 1.00 0.00 C
|
| 281 |
+
ATOM 280 CB LYS A 37 42.545 9.318 0.891 1.00 0.00 C
|
| 282 |
+
ATOM 281 O LYS A 37 45.420 8.277 -0.366 1.00 0.00 O
|
| 283 |
+
ATOM 282 CG LYS A 37 43.144 10.610 0.355 1.00 0.00 C
|
| 284 |
+
ATOM 283 CD LYS A 37 42.532 11.831 1.029 1.00 0.00 C
|
| 285 |
+
ATOM 284 CE LYS A 37 43.210 13.118 0.579 1.00 0.00 C
|
| 286 |
+
ATOM 285 NZ LYS A 37 42.619 14.318 1.244 1.00 0.00 N
|
| 287 |
+
ATOM 286 N ASP A 38 45.117 7.459 1.583 1.00 0.00 N
|
| 288 |
+
ATOM 287 CA ASP A 38 46.528 7.452 1.956 1.00 0.00 C
|
| 289 |
+
ATOM 288 C ASP A 38 47.085 6.030 1.973 1.00 0.00 C
|
| 290 |
+
ATOM 289 CB ASP A 38 46.725 8.110 3.324 1.00 0.00 C
|
| 291 |
+
ATOM 290 O ASP A 38 48.261 5.815 1.677 1.00 0.00 O
|
| 292 |
+
ATOM 291 CG ASP A 38 46.398 9.593 3.321 1.00 0.00 C
|
| 293 |
+
ATOM 292 OD1 ASP A 38 46.808 10.306 2.380 1.00 0.00 O
|
| 294 |
+
ATOM 293 OD2 ASP A 38 45.725 10.052 4.270 1.00 0.00 O
|
| 295 |
+
ATOM 294 N ARG A 39 46.379 5.079 2.286 1.00 0.00 N
|
| 296 |
+
ATOM 295 CA ARG A 39 46.722 3.664 2.373 1.00 0.00 C
|
| 297 |
+
ATOM 296 C ARG A 39 45.485 2.790 2.198 1.00 0.00 C
|
| 298 |
+
ATOM 297 CB ARG A 39 47.398 3.355 3.711 1.00 0.00 C
|
| 299 |
+
ATOM 298 O ARG A 39 44.356 3.279 2.274 1.00 0.00 O
|
| 300 |
+
ATOM 299 CG ARG A 39 46.494 3.550 4.917 1.00 0.00 C
|
| 301 |
+
ATOM 300 CD ARG A 39 47.224 3.261 6.222 1.00 0.00 C
|
| 302 |
+
ATOM 301 NE ARG A 39 46.351 3.439 7.378 1.00 0.00 N
|
| 303 |
+
ATOM 302 NH1 ARG A 39 47.726 2.307 8.850 1.00 0.00 N
|
| 304 |
+
ATOM 303 NH2 ARG A 39 45.744 3.199 9.581 1.00 0.00 N
|
| 305 |
+
ATOM 304 CZ ARG A 39 46.609 2.981 8.600 1.00 0.00 C
|
| 306 |
+
ATOM 305 N CYS A 40 45.731 1.605 1.927 1.00 0.00 N
|
| 307 |
+
ATOM 306 CA CYS A 40 44.614 0.668 1.909 1.00 0.00 C
|
| 308 |
+
ATOM 307 C CYS A 40 44.148 0.344 3.323 1.00 0.00 C
|
| 309 |
+
ATOM 308 CB CYS A 40 45.006 -0.620 1.184 1.00 0.00 C
|
| 310 |
+
ATOM 309 O CYS A 40 44.913 -0.195 4.124 1.00 0.00 O
|
| 311 |
+
ATOM 310 SG CYS A 40 45.507 -0.366 -0.532 1.00 0.00 S
|
| 312 |
+
ATOM 311 N LYS A 41 42.922 0.770 3.690 1.00 0.00 N
|
| 313 |
+
ATOM 312 CA LYS A 41 42.355 0.402 4.983 1.00 0.00 C
|
| 314 |
+
ATOM 313 C LYS A 41 42.086 -1.099 5.058 1.00 0.00 C
|
| 315 |
+
ATOM 314 CB LYS A 41 41.063 1.179 5.245 1.00 0.00 C
|
| 316 |
+
ATOM 315 O LYS A 41 41.342 -1.643 4.240 1.00 0.00 O
|
| 317 |
+
ATOM 316 CG LYS A 41 40.481 0.962 6.634 1.00 0.00 C
|
| 318 |
+
ATOM 317 CD LYS A 41 39.313 1.904 6.903 1.00 0.00 C
|
| 319 |
+
ATOM 318 CE LYS A 41 38.710 1.667 8.282 1.00 0.00 C
|
| 320 |
+
ATOM 319 NZ LYS A 41 37.643 2.663 8.597 1.00 0.00 N
|
| 321 |
+
ATOM 320 N PRO A 42 42.638 -1.781 6.003 1.00 0.00 N
|
| 322 |
+
ATOM 321 CA PRO A 42 42.579 -3.244 5.991 1.00 0.00 C
|
| 323 |
+
ATOM 322 C PRO A 42 41.154 -3.779 6.124 1.00 0.00 C
|
| 324 |
+
ATOM 323 CB PRO A 42 43.426 -3.642 7.203 1.00 0.00 C
|
| 325 |
+
ATOM 324 O PRO A 42 40.812 -4.792 5.509 1.00 0.00 O
|
| 326 |
+
ATOM 325 CG PRO A 42 44.397 -2.518 7.375 1.00 0.00 C
|
| 327 |
+
ATOM 326 CD PRO A 42 43.733 -1.244 6.940 1.00 0.00 C
|
| 328 |
+
ATOM 327 N VAL A 43 40.332 -3.117 6.923 1.00 0.00 N
|
| 329 |
+
ATOM 328 CA VAL A 43 38.980 -3.614 7.150 1.00 0.00 C
|
| 330 |
+
ATOM 329 C VAL A 43 38.034 -2.444 7.402 1.00 0.00 C
|
| 331 |
+
ATOM 330 CB VAL A 43 38.930 -4.605 8.335 1.00 0.00 C
|
| 332 |
+
ATOM 331 O VAL A 43 38.421 -1.444 8.012 1.00 0.00 O
|
| 333 |
+
ATOM 332 CG1 VAL A 43 37.495 -5.053 8.605 1.00 0.00 C
|
| 334 |
+
ATOM 333 CG2 VAL A 43 39.826 -5.811 8.059 1.00 0.00 C
|
| 335 |
+
ATOM 334 N ASN A 44 36.825 -2.585 6.930 1.00 0.00 N
|
| 336 |
+
ATOM 335 CA ASN A 44 35.721 -1.681 7.233 1.00 0.00 C
|
| 337 |
+
ATOM 336 C ASN A 44 34.375 -2.397 7.165 1.00 0.00 C
|
| 338 |
+
ATOM 337 CB ASN A 44 35.733 -0.482 6.282 1.00 0.00 C
|
| 339 |
+
ATOM 338 O ASN A 44 34.241 -3.411 6.475 1.00 0.00 O
|
| 340 |
+
ATOM 339 CG ASN A 44 34.872 0.664 6.777 1.00 0.00 C
|
| 341 |
+
ATOM 340 ND2 ASN A 44 33.671 0.785 6.222 1.00 0.00 N
|
| 342 |
+
ATOM 341 OD1 ASN A 44 35.283 1.434 7.648 1.00 0.00 O
|
| 343 |
+
ATOM 342 N THR A 45 33.439 -1.916 7.907 1.00 0.00 N
|
| 344 |
+
ATOM 343 CA THR A 45 32.078 -2.442 7.883 1.00 0.00 C
|
| 345 |
+
ATOM 344 C THR A 45 31.081 -1.346 7.520 1.00 0.00 C
|
| 346 |
+
ATOM 345 CB THR A 45 31.694 -3.059 9.241 1.00 0.00 C
|
| 347 |
+
ATOM 346 O THR A 45 31.105 -0.260 8.102 1.00 0.00 O
|
| 348 |
+
ATOM 347 CG2 THR A 45 30.282 -3.635 9.204 1.00 0.00 C
|
| 349 |
+
ATOM 348 OG1 THR A 45 32.617 -4.108 9.561 1.00 0.00 O
|
| 350 |
+
ATOM 349 N PHE A 46 30.228 -1.600 6.571 1.00 0.00 N
|
| 351 |
+
ATOM 350 CA PHE A 46 29.126 -0.704 6.237 1.00 0.00 C
|
| 352 |
+
ATOM 351 C PHE A 46 27.803 -1.258 6.753 1.00 0.00 C
|
| 353 |
+
ATOM 352 CB PHE A 46 29.049 -0.484 4.723 1.00 0.00 C
|
| 354 |
+
ATOM 353 O PHE A 46 27.487 -2.429 6.535 1.00 0.00 O
|
| 355 |
+
ATOM 354 CG PHE A 46 30.227 0.263 4.158 1.00 0.00 C
|
| 356 |
+
ATOM 355 CD1 PHE A 46 30.327 1.641 4.301 1.00 0.00 C
|
| 357 |
+
ATOM 356 CD2 PHE A 46 31.233 -0.414 3.481 1.00 0.00 C
|
| 358 |
+
ATOM 357 CE1 PHE A 46 31.416 2.336 3.779 1.00 0.00 C
|
| 359 |
+
ATOM 358 CE2 PHE A 46 32.324 0.272 2.957 1.00 0.00 C
|
| 360 |
+
ATOM 359 CZ PHE A 46 32.413 1.647 3.106 1.00 0.00 C
|
| 361 |
+
ATOM 360 N VAL A 47 27.093 -0.415 7.474 1.00 0.00 N
|
| 362 |
+
ATOM 361 CA VAL A 47 25.784 -0.775 8.010 1.00 0.00 C
|
| 363 |
+
ATOM 362 C VAL A 47 24.687 -0.256 7.083 1.00 0.00 C
|
| 364 |
+
ATOM 363 CB VAL A 47 25.583 -0.220 9.437 1.00 0.00 C
|
| 365 |
+
ATOM 364 O VAL A 47 24.675 0.923 6.723 1.00 0.00 O
|
| 366 |
+
ATOM 365 CG1 VAL A 47 24.254 -0.698 10.021 1.00 0.00 C
|
| 367 |
+
ATOM 366 CG2 VAL A 47 26.745 -0.633 10.338 1.00 0.00 C
|
| 368 |
+
ATOM 367 N HIS A 48 23.739 -1.082 6.724 1.00 0.00 N
|
| 369 |
+
ATOM 368 CA HIS A 48 22.771 -0.750 5.686 1.00 0.00 C
|
| 370 |
+
ATOM 369 C HIS A 48 21.431 -0.345 6.291 1.00 0.00 C
|
| 371 |
+
ATOM 370 CB HIS A 48 22.580 -1.930 4.732 1.00 0.00 C
|
| 372 |
+
ATOM 371 O HIS A 48 20.467 -0.091 5.564 1.00 0.00 O
|
| 373 |
+
ATOM 372 CG HIS A 48 23.829 -2.323 4.008 1.00 0.00 C
|
| 374 |
+
ATOM 373 CD2 HIS A 48 24.512 -3.491 3.983 1.00 0.00 C
|
| 375 |
+
ATOM 374 ND1 HIS A 48 24.518 -1.456 3.188 1.00 0.00 N
|
| 376 |
+
ATOM 375 CE1 HIS A 48 25.574 -2.075 2.689 1.00 0.00 C
|
| 377 |
+
ATOM 376 NE2 HIS A 48 25.593 -3.313 3.156 1.00 0.00 N
|
| 378 |
+
ATOM 377 N GLU A 49 21.401 -0.201 7.592 1.00 0.00 N
|
| 379 |
+
ATOM 378 CA GLU A 49 20.224 0.281 8.307 1.00 0.00 C
|
| 380 |
+
ATOM 379 C GLU A 49 20.163 1.807 8.305 1.00 0.00 C
|
| 381 |
+
ATOM 380 CB GLU A 49 20.215 -0.244 9.745 1.00 0.00 C
|
| 382 |
+
ATOM 381 O GLU A 49 21.130 2.471 7.929 1.00 0.00 O
|
| 383 |
+
ATOM 382 CG GLU A 49 20.298 -1.759 9.847 1.00 0.00 C
|
| 384 |
+
ATOM 383 CD GLU A 49 19.113 -2.469 9.210 1.00 0.00 C
|
| 385 |
+
ATOM 384 OE1 GLU A 49 18.018 -1.867 9.127 1.00 0.00 O
|
| 386 |
+
ATOM 385 OE2 GLU A 49 19.280 -3.636 8.793 1.00 0.00 O
|
| 387 |
+
ATOM 386 N SER A 50 19.015 2.303 8.670 1.00 0.00 N
|
| 388 |
+
ATOM 387 CA SER A 50 18.900 3.753 8.784 1.00 0.00 C
|
| 389 |
+
ATOM 388 C SER A 50 19.791 4.292 9.898 1.00 0.00 C
|
| 390 |
+
ATOM 389 CB SER A 50 17.449 4.158 9.041 1.00 0.00 C
|
| 391 |
+
ATOM 390 O SER A 50 20.102 3.576 10.853 1.00 0.00 O
|
| 392 |
+
ATOM 391 OG SER A 50 17.053 3.807 10.355 1.00 0.00 O
|
| 393 |
+
ATOM 392 N LEU A 51 20.224 5.482 9.730 1.00 0.00 N
|
| 394 |
+
ATOM 393 CA LEU A 51 21.028 6.132 10.759 1.00 0.00 C
|
| 395 |
+
ATOM 394 C LEU A 51 20.292 6.149 12.094 1.00 0.00 C
|
| 396 |
+
ATOM 395 CB LEU A 51 21.382 7.561 10.339 1.00 0.00 C
|
| 397 |
+
ATOM 396 O LEU A 51 20.901 5.940 13.147 1.00 0.00 O
|
| 398 |
+
ATOM 397 CG LEU A 51 22.186 8.384 11.346 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD1 LEU A 51 23.491 7.673 11.691 1.00 0.00 C
|
| 400 |
+
ATOM 399 CD2 LEU A 51 22.462 9.781 10.799 1.00 0.00 C
|
| 401 |
+
ATOM 400 N ALA A 52 18.988 6.399 12.058 1.00 0.00 N
|
| 402 |
+
ATOM 401 CA ALA A 52 18.185 6.418 13.277 1.00 0.00 C
|
| 403 |
+
ATOM 402 C ALA A 52 18.252 5.076 13.998 1.00 0.00 C
|
| 404 |
+
ATOM 403 CB ALA A 52 16.737 6.775 12.954 1.00 0.00 C
|
| 405 |
+
ATOM 404 O ALA A 52 18.367 5.028 15.225 1.00 0.00 O
|
| 406 |
+
ATOM 405 N ASP A 53 18.187 3.981 13.258 1.00 0.00 N
|
| 407 |
+
ATOM 406 CA ASP A 53 18.261 2.649 13.849 1.00 0.00 C
|
| 408 |
+
ATOM 407 C ASP A 53 19.630 2.402 14.477 1.00 0.00 C
|
| 409 |
+
ATOM 408 CB ASP A 53 17.962 1.577 12.799 1.00 0.00 C
|
| 410 |
+
ATOM 409 O ASP A 53 19.727 1.816 15.557 1.00 0.00 O
|
| 411 |
+
ATOM 410 CG ASP A 53 16.500 1.539 12.389 1.00 0.00 C
|
| 412 |
+
ATOM 411 OD1 ASP A 53 15.633 1.963 13.183 1.00 0.00 O
|
| 413 |
+
ATOM 412 OD2 ASP A 53 16.212 1.077 11.264 1.00 0.00 O
|
| 414 |
+
ATOM 413 N VAL A 54 20.675 2.871 13.825 1.00 0.00 N
|
| 415 |
+
ATOM 414 CA VAL A 54 22.023 2.661 14.344 1.00 0.00 C
|
| 416 |
+
ATOM 415 C VAL A 54 22.249 3.544 15.569 1.00 0.00 C
|
| 417 |
+
ATOM 416 CB VAL A 54 23.096 2.955 13.272 1.00 0.00 C
|
| 418 |
+
ATOM 417 O VAL A 54 22.861 3.113 16.549 1.00 0.00 O
|
| 419 |
+
ATOM 418 CG1 VAL A 54 24.497 2.879 13.874 1.00 0.00 C
|
| 420 |
+
ATOM 419 CG2 VAL A 54 22.960 1.981 12.102 1.00 0.00 C
|
| 421 |
+
ATOM 420 N GLN A 55 21.715 4.737 15.589 1.00 0.00 N
|
| 422 |
+
ATOM 421 CA GLN A 55 21.831 5.613 16.750 1.00 0.00 C
|
| 423 |
+
ATOM 422 C GLN A 55 21.084 5.038 17.950 1.00 0.00 C
|
| 424 |
+
ATOM 423 CB GLN A 55 21.302 7.011 16.423 1.00 0.00 C
|
| 425 |
+
ATOM 424 O GLN A 55 21.508 5.214 19.094 1.00 0.00 O
|
| 426 |
+
ATOM 425 CG GLN A 55 22.231 7.827 15.535 1.00 0.00 C
|
| 427 |
+
ATOM 426 CD GLN A 55 21.633 9.162 15.131 1.00 0.00 C
|
| 428 |
+
ATOM 427 NE2 GLN A 55 22.493 10.121 14.802 1.00 0.00 N
|
| 429 |
+
ATOM 428 OE1 GLN A 55 20.410 9.330 15.115 1.00 0.00 O
|
| 430 |
+
ATOM 429 N ALA A 56 20.005 4.362 17.645 1.00 0.00 N
|
| 431 |
+
ATOM 430 CA ALA A 56 19.198 3.776 18.711 1.00 0.00 C
|
| 432 |
+
ATOM 431 C ALA A 56 19.973 2.689 19.452 1.00 0.00 C
|
| 433 |
+
ATOM 432 CB ALA A 56 17.899 3.207 18.145 1.00 0.00 C
|
| 434 |
+
ATOM 433 O ALA A 56 19.612 2.312 20.569 1.00 0.00 O
|
| 435 |
+
ATOM 434 N VAL A 57 21.053 2.128 18.855 1.00 0.00 N
|
| 436 |
+
ATOM 435 CA VAL A 57 21.859 1.084 19.477 1.00 0.00 C
|
| 437 |
+
ATOM 436 C VAL A 57 22.489 1.613 20.764 1.00 0.00 C
|
| 438 |
+
ATOM 437 CB VAL A 57 22.957 0.567 18.520 1.00 0.00 C
|
| 439 |
+
ATOM 438 O VAL A 57 22.718 0.854 21.709 1.00 0.00 O
|
| 440 |
+
ATOM 439 CG1 VAL A 57 23.884 -0.412 19.240 1.00 0.00 C
|
| 441 |
+
ATOM 440 CG2 VAL A 57 22.328 -0.092 17.294 1.00 0.00 C
|
| 442 |
+
ATOM 441 N CYS A 58 22.720 2.915 20.862 1.00 0.00 N
|
| 443 |
+
ATOM 442 CA CYS A 58 23.399 3.548 21.988 1.00 0.00 C
|
| 444 |
+
ATOM 443 C CYS A 58 22.557 3.454 23.255 1.00 0.00 C
|
| 445 |
+
ATOM 444 CB CYS A 58 23.706 5.011 21.675 1.00 0.00 C
|
| 446 |
+
ATOM 445 O CYS A 58 23.040 3.752 24.349 1.00 0.00 O
|
| 447 |
+
ATOM 446 SG CYS A 58 25.057 5.237 20.498 1.00 0.00 S
|
| 448 |
+
ATOM 447 N SER A 59 21.358 3.037 23.206 1.00 0.00 N
|
| 449 |
+
ATOM 448 CA SER A 59 20.503 2.865 24.376 1.00 0.00 C
|
| 450 |
+
ATOM 449 C SER A 59 20.118 1.402 24.569 1.00 0.00 C
|
| 451 |
+
ATOM 450 CB SER A 59 19.241 3.719 24.249 1.00 0.00 C
|
| 452 |
+
ATOM 451 O SER A 59 19.133 1.097 25.244 1.00 0.00 O
|
| 453 |
+
ATOM 452 OG SER A 59 19.576 5.083 24.052 1.00 0.00 O
|
| 454 |
+
ATOM 453 N GLN A 60 20.850 0.513 23.946 1.00 0.00 N
|
| 455 |
+
ATOM 454 CA GLN A 60 20.505 -0.901 24.038 1.00 0.00 C
|
| 456 |
+
ATOM 455 C GLN A 60 21.419 -1.628 25.020 1.00 0.00 C
|
| 457 |
+
ATOM 456 CB GLN A 60 20.581 -1.564 22.661 1.00 0.00 C
|
| 458 |
+
ATOM 457 O GLN A 60 21.586 -1.191 26.160 1.00 0.00 O
|
| 459 |
+
ATOM 458 CG GLN A 60 19.570 -1.020 21.661 1.00 0.00 C
|
| 460 |
+
ATOM 459 CD GLN A 60 19.599 -1.760 20.336 1.00 0.00 C
|
| 461 |
+
ATOM 460 NE2 GLN A 60 19.022 -1.152 19.305 1.00 0.00 N
|
| 462 |
+
ATOM 461 OE1 GLN A 60 20.137 -2.868 20.240 1.00 0.00 O
|
| 463 |
+
ATOM 462 N LYS A 61 21.989 -2.821 24.603 1.00 0.00 N
|
| 464 |
+
ATOM 463 CA LYS A 61 22.769 -3.635 25.530 1.00 0.00 C
|
| 465 |
+
ATOM 464 C LYS A 61 24.180 -3.077 25.698 1.00 0.00 C
|
| 466 |
+
ATOM 465 CB LYS A 61 22.834 -5.086 25.048 1.00 0.00 C
|
| 467 |
+
ATOM 466 O LYS A 61 24.978 -3.099 24.759 1.00 0.00 O
|
| 468 |
+
ATOM 467 CG LYS A 61 23.562 -6.022 26.001 1.00 0.00 C
|
| 469 |
+
ATOM 468 CD LYS A 61 23.645 -7.436 25.439 1.00 0.00 C
|
| 470 |
+
ATOM 469 CE LYS A 61 24.466 -8.349 26.339 1.00 0.00 C
|
| 471 |
+
ATOM 470 NZ LYS A 61 24.607 -9.718 25.759 1.00 0.00 N
|
| 472 |
+
ATOM 471 N ASN A 62 24.458 -2.607 26.909 1.00 0.00 N
|
| 473 |
+
ATOM 472 CA ASN A 62 25.803 -2.133 27.221 1.00 0.00 C
|
| 474 |
+
ATOM 473 C ASN A 62 26.793 -3.290 27.331 1.00 0.00 C
|
| 475 |
+
ATOM 474 CB ASN A 62 25.797 -1.315 28.513 1.00 0.00 C
|
| 476 |
+
ATOM 475 O ASN A 62 26.537 -4.265 28.039 1.00 0.00 O
|
| 477 |
+
ATOM 476 CG ASN A 62 27.142 -0.683 28.810 1.00 0.00 C
|
| 478 |
+
ATOM 477 ND2 ASN A 62 27.569 0.235 27.951 1.00 0.00 N
|
| 479 |
+
ATOM 478 OD1 ASN A 62 27.793 -1.016 29.804 1.00 0.00 O
|
| 480 |
+
ATOM 479 N VAL A 63 27.979 -3.208 26.621 1.00 0.00 N
|
| 481 |
+
ATOM 480 CA VAL A 63 29.016 -4.234 26.607 1.00 0.00 C
|
| 482 |
+
ATOM 481 C VAL A 63 30.392 -3.579 26.693 1.00 0.00 C
|
| 483 |
+
ATOM 482 CB VAL A 63 28.924 -5.119 25.344 1.00 0.00 C
|
| 484 |
+
ATOM 483 O VAL A 63 30.533 -2.379 26.441 1.00 0.00 O
|
| 485 |
+
ATOM 484 CG1 VAL A 63 27.583 -5.848 25.292 1.00 0.00 C
|
| 486 |
+
ATOM 485 CG2 VAL A 63 29.126 -4.275 24.087 1.00 0.00 C
|
| 487 |
+
ATOM 486 N ALA A 64 31.394 -4.366 27.069 1.00 0.00 N
|
| 488 |
+
ATOM 487 CA ALA A 64 32.766 -3.865 27.083 1.00 0.00 C
|
| 489 |
+
ATOM 488 C ALA A 64 33.318 -3.739 25.666 1.00 0.00 C
|
| 490 |
+
ATOM 489 CB ALA A 64 33.658 -4.780 27.919 1.00 0.00 C
|
| 491 |
+
ATOM 490 O ALA A 64 33.148 -4.642 24.844 1.00 0.00 O
|
| 492 |
+
ATOM 491 N CYS A 65 33.923 -2.551 25.408 1.00 0.00 N
|
| 493 |
+
ATOM 492 CA CYS A 65 34.591 -2.370 24.125 1.00 0.00 C
|
| 494 |
+
ATOM 493 C CYS A 65 35.813 -3.273 24.014 1.00 0.00 C
|
| 495 |
+
ATOM 494 CB CYS A 65 35.005 -0.911 23.936 1.00 0.00 C
|
| 496 |
+
ATOM 495 O CYS A 65 36.331 -3.751 25.024 1.00 0.00 O
|
| 497 |
+
ATOM 496 SG CYS A 65 33.667 0.268 24.222 1.00 0.00 S
|
| 498 |
+
ATOM 497 N LYS A 66 36.331 -3.544 22.743 1.00 0.00 N
|
| 499 |
+
ATOM 498 CA LYS A 66 37.527 -4.350 22.518 1.00 0.00 C
|
| 500 |
+
ATOM 499 C LYS A 66 38.723 -3.782 23.276 1.00 0.00 C
|
| 501 |
+
ATOM 500 CB LYS A 66 37.846 -4.434 21.025 1.00 0.00 C
|
| 502 |
+
ATOM 501 O LYS A 66 39.592 -4.532 23.726 1.00 0.00 O
|
| 503 |
+
ATOM 502 CG LYS A 66 36.942 -5.385 20.251 1.00 0.00 C
|
| 504 |
+
ATOM 503 CD LYS A 66 37.365 -5.494 18.792 1.00 0.00 C
|
| 505 |
+
ATOM 504 CE LYS A 66 36.474 -6.457 18.022 1.00 0.00 C
|
| 506 |
+
ATOM 505 NZ LYS A 66 36.789 -6.458 16.562 1.00 0.00 N
|
| 507 |
+
ATOM 506 N ASN A 67 38.757 -2.411 23.465 1.00 0.00 N
|
| 508 |
+
ATOM 507 CA ASN A 67 39.881 -1.771 24.140 1.00 0.00 C
|
| 509 |
+
ATOM 508 C ASN A 67 39.645 -1.665 25.644 1.00 0.00 C
|
| 510 |
+
ATOM 509 CB ASN A 67 40.146 -0.386 23.546 1.00 0.00 C
|
| 511 |
+
ATOM 510 O ASN A 67 40.439 -1.051 26.359 1.00 0.00 O
|
| 512 |
+
ATOM 511 CG ASN A 67 38.980 0.564 23.735 1.00 0.00 C
|
| 513 |
+
ATOM 512 ND2 ASN A 67 39.073 1.744 23.134 1.00 0.00 N
|
| 514 |
+
ATOM 513 OD1 ASN A 67 38.003 0.240 24.417 1.00 0.00 O
|
| 515 |
+
ATOM 514 N GLY A 68 38.454 -2.159 26.100 1.00 0.00 N
|
| 516 |
+
ATOM 515 CA GLY A 68 38.187 -2.196 27.529 1.00 0.00 C
|
| 517 |
+
ATOM 516 C GLY A 68 37.318 -1.048 28.003 1.00 0.00 C
|
| 518 |
+
ATOM 517 O GLY A 68 36.875 -1.031 29.153 1.00 0.00 O
|
| 519 |
+
ATOM 518 N GLN A 69 37.039 -0.061 27.151 1.00 0.00 N
|
| 520 |
+
ATOM 519 CA GLN A 69 36.139 1.030 27.511 1.00 0.00 C
|
| 521 |
+
ATOM 520 C GLN A 69 34.721 0.518 27.750 1.00 0.00 C
|
| 522 |
+
ATOM 521 CB GLN A 69 36.133 2.102 26.421 1.00 0.00 C
|
| 523 |
+
ATOM 522 O GLN A 69 34.361 -0.566 27.286 1.00 0.00 O
|
| 524 |
+
ATOM 523 CG GLN A 69 37.476 2.796 26.233 1.00 0.00 C
|
| 525 |
+
ATOM 524 CD GLN A 69 37.464 3.798 25.094 1.00 0.00 C
|
| 526 |
+
ATOM 525 NE2 GLN A 69 37.960 5.002 25.358 1.00 0.00 N
|
| 527 |
+
ATOM 526 OE1 GLN A 69 37.015 3.493 23.985 1.00 0.00 O
|
| 528 |
+
ATOM 527 N THR A 70 33.936 1.326 28.464 1.00 0.00 N
|
| 529 |
+
ATOM 528 CA THR A 70 32.631 0.846 28.904 1.00 0.00 C
|
| 530 |
+
ATOM 529 C THR A 70 31.511 1.570 28.164 1.00 0.00 C
|
| 531 |
+
ATOM 530 CB THR A 70 32.452 1.031 30.422 1.00 0.00 C
|
| 532 |
+
ATOM 531 O THR A 70 30.351 1.522 28.581 1.00 0.00 O
|
| 533 |
+
ATOM 532 CG2 THR A 70 33.478 0.217 31.201 1.00 0.00 C
|
| 534 |
+
ATOM 533 OG1 THR A 70 32.608 2.417 30.750 1.00 0.00 O
|
| 535 |
+
ATOM 534 N ASN A 71 31.823 2.278 27.114 1.00 0.00 N
|
| 536 |
+
ATOM 535 CA ASN A 71 30.794 3.038 26.411 1.00 0.00 C
|
| 537 |
+
ATOM 536 C ASN A 71 30.383 2.355 25.111 1.00 0.00 C
|
| 538 |
+
ATOM 537 CB ASN A 71 31.275 4.464 26.134 1.00 0.00 C
|
| 539 |
+
ATOM 538 O ASN A 71 30.008 3.022 24.145 1.00 0.00 O
|
| 540 |
+
ATOM 539 CG ASN A 71 32.476 4.505 25.210 1.00 0.00 C
|
| 541 |
+
ATOM 540 ND2 ASN A 71 32.580 5.565 24.418 1.00 0.00 N
|
| 542 |
+
ATOM 541 OD1 ASN A 71 33.306 3.590 25.208 1.00 0.00 O
|
| 543 |
+
ATOM 542 N CYS A 72 30.470 1.013 25.090 1.00 0.00 N
|
| 544 |
+
ATOM 543 CA CYS A 72 30.055 0.279 23.900 1.00 0.00 C
|
| 545 |
+
ATOM 544 C CYS A 72 28.694 -0.375 24.110 1.00 0.00 C
|
| 546 |
+
ATOM 545 CB CYS A 72 31.092 -0.784 23.535 1.00 0.00 C
|
| 547 |
+
ATOM 546 O CYS A 72 28.364 -0.786 25.223 1.00 0.00 O
|
| 548 |
+
ATOM 547 SG CYS A 72 32.540 -0.123 22.683 1.00 0.00 S
|
| 549 |
+
ATOM 548 N TYR A 73 27.930 -0.408 23.048 1.00 0.00 N
|
| 550 |
+
ATOM 549 CA TYR A 73 26.578 -0.956 23.063 1.00 0.00 C
|
| 551 |
+
ATOM 550 C TYR A 73 26.361 -1.905 21.891 1.00 0.00 C
|
| 552 |
+
ATOM 551 CB TYR A 73 25.541 0.172 23.020 1.00 0.00 C
|
| 553 |
+
ATOM 552 O TYR A 73 26.811 -1.637 20.774 1.00 0.00 O
|
| 554 |
+
ATOM 553 CG TYR A 73 25.649 1.139 24.173 1.00 0.00 C
|
| 555 |
+
ATOM 554 CD1 TYR A 73 24.822 1.021 25.287 1.00 0.00 C
|
| 556 |
+
ATOM 555 CD2 TYR A 73 26.579 2.173 24.151 1.00 0.00 C
|
| 557 |
+
ATOM 556 CE1 TYR A 73 24.916 1.913 26.351 1.00 0.00 C
|
| 558 |
+
ATOM 557 CE2 TYR A 73 26.682 3.071 25.209 1.00 0.00 C
|
| 559 |
+
ATOM 558 OH TYR A 73 25.946 3.816 27.353 1.00 0.00 O
|
| 560 |
+
ATOM 559 CZ TYR A 73 25.848 2.932 26.303 1.00 0.00 C
|
| 561 |
+
ATOM 560 N GLN A 74 25.696 -2.981 22.161 1.00 0.00 N
|
| 562 |
+
ATOM 561 CA GLN A 74 25.365 -4.001 21.171 1.00 0.00 C
|
| 563 |
+
ATOM 562 C GLN A 74 23.893 -3.927 20.774 1.00 0.00 C
|
| 564 |
+
ATOM 563 CB GLN A 74 25.696 -5.395 21.705 1.00 0.00 C
|
| 565 |
+
ATOM 564 O GLN A 74 23.019 -3.802 21.634 1.00 0.00 O
|
| 566 |
+
ATOM 565 CG GLN A 74 25.331 -6.522 20.749 1.00 0.00 C
|
| 567 |
+
ATOM 566 CD GLN A 74 25.660 -7.895 21.306 1.00 0.00 C
|
| 568 |
+
ATOM 567 NE2 GLN A 74 24.995 -8.921 20.786 1.00 0.00 N
|
| 569 |
+
ATOM 568 OE1 GLN A 74 26.505 -8.032 22.196 1.00 0.00 O
|
| 570 |
+
ATOM 569 N SER A 75 23.633 -4.008 19.504 1.00 0.00 N
|
| 571 |
+
ATOM 570 CA SER A 75 22.258 -3.990 19.015 1.00 0.00 C
|
| 572 |
+
ATOM 571 C SER A 75 21.487 -5.217 19.489 1.00 0.00 C
|
| 573 |
+
ATOM 572 CB SER A 75 22.231 -3.919 17.488 1.00 0.00 C
|
| 574 |
+
ATOM 573 O SER A 75 22.056 -6.303 19.618 1.00 0.00 O
|
| 575 |
+
ATOM 574 OG SER A 75 22.818 -5.079 16.921 1.00 0.00 O
|
| 576 |
+
ATOM 575 N TYR A 76 20.195 -5.028 19.783 1.00 0.00 N
|
| 577 |
+
ATOM 576 CA TYR A 76 19.325 -6.127 20.185 1.00 0.00 C
|
| 578 |
+
ATOM 577 C TYR A 76 19.035 -7.051 19.009 1.00 0.00 C
|
| 579 |
+
ATOM 578 CB TYR A 76 18.013 -5.592 20.765 1.00 0.00 C
|
| 580 |
+
ATOM 579 O TYR A 76 18.944 -8.270 19.176 1.00 0.00 O
|
| 581 |
+
ATOM 580 CG TYR A 76 18.145 -5.054 22.170 1.00 0.00 C
|
| 582 |
+
ATOM 581 CD1 TYR A 76 19.028 -5.634 23.079 1.00 0.00 C
|
| 583 |
+
ATOM 582 CD2 TYR A 76 17.388 -3.966 22.591 1.00 0.00 C
|
| 584 |
+
ATOM 583 CE1 TYR A 76 19.150 -5.144 24.375 1.00 0.00 C
|
| 585 |
+
ATOM 584 CE2 TYR A 76 17.503 -3.467 23.885 1.00 0.00 C
|
| 586 |
+
ATOM 585 OH TYR A 76 18.504 -3.571 26.049 1.00 0.00 O
|
| 587 |
+
ATOM 586 CZ TYR A 76 18.386 -4.062 24.767 1.00 0.00 C
|
| 588 |
+
ATOM 587 N SER A 77 18.890 -6.524 17.842 1.00 0.00 N
|
| 589 |
+
ATOM 588 CA SER A 77 18.604 -7.286 16.631 1.00 0.00 C
|
| 590 |
+
ATOM 589 C SER A 77 19.768 -7.221 15.649 1.00 0.00 C
|
| 591 |
+
ATOM 590 CB SER A 77 17.330 -6.768 15.960 1.00 0.00 C
|
| 592 |
+
ATOM 591 O SER A 77 20.605 -6.320 15.728 1.00 0.00 O
|
| 593 |
+
ATOM 592 OG SER A 77 17.475 -5.409 15.587 1.00 0.00 O
|
| 594 |
+
ATOM 593 N THR A 78 19.815 -8.230 14.805 1.00 0.00 N
|
| 595 |
+
ATOM 594 CA THR A 78 20.830 -8.196 13.758 1.00 0.00 C
|
| 596 |
+
ATOM 595 C THR A 78 20.533 -7.088 12.753 1.00 0.00 C
|
| 597 |
+
ATOM 596 CB THR A 78 20.921 -9.548 13.024 1.00 0.00 C
|
| 598 |
+
ATOM 597 O THR A 78 19.377 -6.696 12.577 1.00 0.00 O
|
| 599 |
+
ATOM 598 CG2 THR A 78 21.282 -10.673 13.988 1.00 0.00 C
|
| 600 |
+
ATOM 599 OG1 THR A 78 19.657 -9.841 12.417 1.00 0.00 O
|
| 601 |
+
ATOM 600 N MET A 79 21.554 -6.596 12.276 1.00 0.00 N
|
| 602 |
+
ATOM 601 CA MET A 79 21.485 -5.565 11.244 1.00 0.00 C
|
| 603 |
+
ATOM 602 C MET A 79 22.198 -6.018 9.974 1.00 0.00 C
|
| 604 |
+
ATOM 603 CB MET A 79 22.095 -4.257 11.748 1.00 0.00 C
|
| 605 |
+
ATOM 604 O MET A 79 23.148 -6.801 10.035 1.00 0.00 O
|
| 606 |
+
ATOM 605 CG MET A 79 21.380 -3.672 12.957 1.00 0.00 C
|
| 607 |
+
ATOM 606 SD MET A 79 22.054 -2.039 13.450 1.00 0.00 S
|
| 608 |
+
ATOM 607 CE MET A 79 20.877 -1.589 14.755 1.00 0.00 C
|
| 609 |
+
ATOM 608 N SER A 80 21.642 -5.589 8.819 1.00 0.00 N
|
| 610 |
+
ATOM 609 CA SER A 80 22.278 -5.887 7.540 1.00 0.00 C
|
| 611 |
+
ATOM 610 C SER A 80 23.577 -5.105 7.373 1.00 0.00 C
|
| 612 |
+
ATOM 611 CB SER A 80 21.330 -5.569 6.383 1.00 0.00 C
|
| 613 |
+
ATOM 612 O SER A 80 23.585 -3.877 7.471 1.00 0.00 O
|
| 614 |
+
ATOM 613 OG SER A 80 21.912 -5.930 5.142 1.00 0.00 O
|
| 615 |
+
ATOM 614 N ILE A 81 24.751 -5.862 7.169 1.00 0.00 N
|
| 616 |
+
ATOM 615 CA ILE A 81 26.048 -5.205 7.055 1.00 0.00 C
|
| 617 |
+
ATOM 616 C ILE A 81 26.831 -5.807 5.891 1.00 0.00 C
|
| 618 |
+
ATOM 617 CB ILE A 81 26.858 -5.323 8.366 1.00 0.00 C
|
| 619 |
+
ATOM 618 O ILE A 81 26.514 -6.903 5.423 1.00 0.00 O
|
| 620 |
+
ATOM 619 CG1 ILE A 81 27.150 -6.794 8.682 1.00 0.00 C
|
| 621 |
+
ATOM 620 CG2 ILE A 81 26.116 -4.650 9.523 1.00 0.00 C
|
| 622 |
+
ATOM 621 CD1 ILE A 81 28.264 -7.000 9.698 1.00 0.00 C
|
| 623 |
+
ATOM 622 N THR A 82 27.772 -5.078 5.405 1.00 0.00 N
|
| 624 |
+
ATOM 623 CA THR A 82 28.800 -5.571 4.494 1.00 0.00 C
|
| 625 |
+
ATOM 624 C THR A 82 30.190 -5.377 5.094 1.00 0.00 C
|
| 626 |
+
ATOM 625 CB THR A 82 28.723 -4.863 3.130 1.00 0.00 C
|
| 627 |
+
ATOM 626 O THR A 82 30.573 -4.258 5.439 1.00 0.00 O
|
| 628 |
+
ATOM 627 CG2 THR A 82 29.819 -5.357 2.191 1.00 0.00 C
|
| 629 |
+
ATOM 628 OG1 THR A 82 27.445 -5.123 2.534 1.00 0.00 O
|
| 630 |
+
ATOM 629 N ASP A 83 30.921 -6.456 5.286 1.00 0.00 N
|
| 631 |
+
ATOM 630 CA ASP A 83 32.318 -6.425 5.708 1.00 0.00 C
|
| 632 |
+
ATOM 631 C ASP A 83 33.254 -6.355 4.503 1.00 0.00 C
|
| 633 |
+
ATOM 632 CB ASP A 83 32.649 -7.651 6.561 1.00 0.00 C
|
| 634 |
+
ATOM 633 O ASP A 83 33.141 -7.159 3.575 1.00 0.00 O
|
| 635 |
+
ATOM 634 CG ASP A 83 32.047 -7.584 7.953 1.00 0.00 C
|
| 636 |
+
ATOM 635 OD1 ASP A 83 32.064 -6.500 8.574 1.00 0.00 O
|
| 637 |
+
ATOM 636 OD2 ASP A 83 31.556 -8.628 8.436 1.00 0.00 O
|
| 638 |
+
ATOM 637 N CYS A 84 34.008 -5.367 4.500 1.00 0.00 N
|
| 639 |
+
ATOM 638 CA CYS A 84 35.051 -5.180 3.497 1.00 0.00 C
|
| 640 |
+
ATOM 639 C CYS A 84 36.423 -5.517 4.067 1.00 0.00 C
|
| 641 |
+
ATOM 640 CB CYS A 84 35.043 -3.741 2.979 1.00 0.00 C
|
| 642 |
+
ATOM 641 O CYS A 84 36.893 -4.857 4.996 1.00 0.00 O
|
| 643 |
+
ATOM 642 SG CYS A 84 33.491 -3.259 2.192 1.00 0.00 S
|
| 644 |
+
ATOM 643 N ARG A 85 37.057 -6.501 3.522 1.00 0.00 N
|
| 645 |
+
ATOM 644 CA ARG A 85 38.379 -6.915 3.979 1.00 0.00 C
|
| 646 |
+
ATOM 645 C ARG A 85 39.388 -6.886 2.835 1.00 0.00 C
|
| 647 |
+
ATOM 646 CB ARG A 85 38.322 -8.316 4.591 1.00 0.00 C
|
| 648 |
+
ATOM 647 O ARG A 85 39.141 -7.451 1.768 1.00 0.00 O
|
| 649 |
+
ATOM 648 CG ARG A 85 39.646 -8.789 5.172 1.00 0.00 C
|
| 650 |
+
ATOM 649 CD ARG A 85 39.506 -10.133 5.872 1.00 0.00 C
|
| 651 |
+
ATOM 650 NE ARG A 85 38.713 -10.025 7.094 1.00 0.00 N
|
| 652 |
+
ATOM 651 NH1 ARG A 85 40.531 -9.768 8.496 1.00 0.00 N
|
| 653 |
+
ATOM 652 NH2 ARG A 85 38.406 -9.768 9.355 1.00 0.00 N
|
| 654 |
+
ATOM 653 CZ ARG A 85 39.219 -9.854 8.312 1.00 0.00 C
|
| 655 |
+
ATOM 654 N GLU A 86 40.459 -6.245 3.112 1.00 0.00 N
|
| 656 |
+
ATOM 655 CA GLU A 86 41.533 -6.167 2.126 1.00 0.00 C
|
| 657 |
+
ATOM 656 C GLU A 86 42.026 -7.558 1.736 1.00 0.00 C
|
| 658 |
+
ATOM 657 CB GLU A 86 42.696 -5.329 2.664 1.00 0.00 C
|
| 659 |
+
ATOM 658 O GLU A 86 42.215 -8.419 2.597 1.00 0.00 O
|
| 660 |
+
ATOM 659 CG GLU A 86 43.773 -5.037 1.629 1.00 0.00 C
|
| 661 |
+
ATOM 660 CD GLU A 86 44.942 -4.241 2.188 1.00 0.00 C
|
| 662 |
+
ATOM 661 OE1 GLU A 86 45.087 -4.166 3.429 1.00 0.00 O
|
| 663 |
+
ATOM 662 OE2 GLU A 86 45.718 -3.687 1.378 1.00 0.00 O
|
| 664 |
+
ATOM 663 N THR A 87 42.177 -7.768 0.411 1.00 0.00 N
|
| 665 |
+
ATOM 664 CA THR A 87 42.614 -9.061 -0.105 1.00 0.00 C
|
| 666 |
+
ATOM 665 C THR A 87 44.135 -9.122 -0.194 1.00 0.00 C
|
| 667 |
+
ATOM 666 CB THR A 87 42.004 -9.344 -1.490 1.00 0.00 C
|
| 668 |
+
ATOM 667 O THR A 87 44.810 -8.094 -0.108 1.00 0.00 O
|
| 669 |
+
ATOM 668 CG2 THR A 87 40.489 -9.168 -1.472 1.00 0.00 C
|
| 670 |
+
ATOM 669 OG1 THR A 87 42.567 -8.439 -2.448 1.00 0.00 O
|
| 671 |
+
ATOM 670 N GLY A 88 44.667 -10.407 -0.355 1.00 0.00 N
|
| 672 |
+
ATOM 671 CA GLY A 88 46.098 -10.617 -0.513 1.00 0.00 C
|
| 673 |
+
ATOM 672 C GLY A 88 46.665 -9.953 -1.752 1.00 0.00 C
|
| 674 |
+
ATOM 673 O GLY A 88 47.870 -9.700 -1.830 1.00 0.00 O
|
| 675 |
+
ATOM 674 N SER A 89 45.841 -9.644 -2.697 1.00 0.00 N
|
| 676 |
+
ATOM 675 CA SER A 89 46.285 -9.052 -3.955 1.00 0.00 C
|
| 677 |
+
ATOM 676 C SER A 89 46.265 -7.528 -3.886 1.00 0.00 C
|
| 678 |
+
ATOM 677 CB SER A 89 45.409 -9.530 -5.113 1.00 0.00 C
|
| 679 |
+
ATOM 678 O SER A 89 46.618 -6.853 -4.855 1.00 0.00 O
|
| 680 |
+
ATOM 679 OG SER A 89 44.063 -9.126 -4.926 1.00 0.00 O
|
| 681 |
+
ATOM 680 N SER A 90 45.952 -6.963 -2.818 1.00 0.00 N
|
| 682 |
+
ATOM 681 CA SER A 90 45.834 -5.518 -2.657 1.00 0.00 C
|
| 683 |
+
ATOM 682 C SER A 90 47.206 -4.852 -2.621 1.00 0.00 C
|
| 684 |
+
ATOM 683 CB SER A 90 45.061 -5.180 -1.383 1.00 0.00 C
|
| 685 |
+
ATOM 684 O SER A 90 48.101 -5.301 -1.903 1.00 0.00 O
|
| 686 |
+
ATOM 685 OG SER A 90 44.843 -3.784 -1.280 1.00 0.00 O
|
| 687 |
+
ATOM 686 N LYS A 91 47.337 -3.777 -3.358 1.00 0.00 N
|
| 688 |
+
ATOM 687 CA LYS A 91 48.507 -2.904 -3.392 1.00 0.00 C
|
| 689 |
+
ATOM 688 C LYS A 91 48.096 -1.441 -3.538 1.00 0.00 C
|
| 690 |
+
ATOM 689 CB LYS A 91 49.442 -3.302 -4.534 1.00 0.00 C
|
| 691 |
+
ATOM 690 O LYS A 91 47.438 -1.069 -4.512 1.00 0.00 O
|
| 692 |
+
ATOM 691 CG LYS A 91 50.813 -2.646 -4.471 1.00 0.00 C
|
| 693 |
+
ATOM 692 CD LYS A 91 51.741 -3.183 -5.553 1.00 0.00 C
|
| 694 |
+
ATOM 693 CE LYS A 91 53.106 -2.512 -5.502 1.00 0.00 C
|
| 695 |
+
ATOM 694 NZ LYS A 91 54.042 -3.084 -6.517 1.00 0.00 N
|
| 696 |
+
ATOM 695 N TYR A 92 48.590 -0.640 -2.614 1.00 0.00 N
|
| 697 |
+
ATOM 696 CA TYR A 92 48.281 0.781 -2.726 1.00 0.00 C
|
| 698 |
+
ATOM 697 C TYR A 92 48.918 1.381 -3.973 1.00 0.00 C
|
| 699 |
+
ATOM 698 CB TYR A 92 48.758 1.535 -1.480 1.00 0.00 C
|
| 700 |
+
ATOM 699 O TYR A 92 50.094 1.138 -4.255 1.00 0.00 O
|
| 701 |
+
ATOM 700 CG TYR A 92 48.464 3.015 -1.517 1.00 0.00 C
|
| 702 |
+
ATOM 701 CD1 TYR A 92 47.206 3.503 -1.169 1.00 0.00 C
|
| 703 |
+
ATOM 702 CD2 TYR A 92 49.441 3.927 -1.900 1.00 0.00 C
|
| 704 |
+
ATOM 703 CE1 TYR A 92 46.930 4.866 -1.203 1.00 0.00 C
|
| 705 |
+
ATOM 704 CE2 TYR A 92 49.176 5.292 -1.937 1.00 0.00 C
|
| 706 |
+
ATOM 705 OH TYR A 92 47.651 7.101 -1.622 1.00 0.00 O
|
| 707 |
+
ATOM 706 CZ TYR A 92 47.919 5.752 -1.587 1.00 0.00 C
|
| 708 |
+
ATOM 707 N PRO A 93 48.171 2.155 -4.665 1.00 0.00 N
|
| 709 |
+
ATOM 708 CA PRO A 93 46.850 2.728 -4.398 1.00 0.00 C
|
| 710 |
+
ATOM 709 C PRO A 93 45.716 1.894 -4.986 1.00 0.00 C
|
| 711 |
+
ATOM 710 CB PRO A 93 46.922 4.104 -5.067 1.00 0.00 C
|
| 712 |
+
ATOM 711 O PRO A 93 44.563 2.334 -4.999 1.00 0.00 O
|
| 713 |
+
ATOM 712 CG PRO A 93 47.811 3.905 -6.252 1.00 0.00 C
|
| 714 |
+
ATOM 713 CD PRO A 93 48.877 2.914 -5.889 1.00 0.00 C
|
| 715 |
+
ATOM 714 N ASN A 94 46.033 0.708 -5.566 1.00 0.00 N
|
| 716 |
+
ATOM 715 CA ASN A 94 45.014 -0.194 -6.093 1.00 0.00 C
|
| 717 |
+
ATOM 716 C ASN A 94 44.517 -1.164 -5.024 1.00 0.00 C
|
| 718 |
+
ATOM 717 CB ASN A 94 45.550 -0.964 -7.301 1.00 0.00 C
|
| 719 |
+
ATOM 718 O ASN A 94 44.875 -2.343 -5.036 1.00 0.00 O
|
| 720 |
+
ATOM 719 CG ASN A 94 45.987 -0.051 -8.429 1.00 0.00 C
|
| 721 |
+
ATOM 720 ND2 ASN A 94 47.119 -0.368 -9.046 1.00 0.00 N
|
| 722 |
+
ATOM 721 OD1 ASN A 94 45.312 0.933 -8.744 1.00 0.00 O
|
| 723 |
+
ATOM 722 N CYS A 95 43.725 -0.668 -4.158 1.00 0.00 N
|
| 724 |
+
ATOM 723 CA CYS A 95 43.214 -1.454 -3.041 1.00 0.00 C
|
| 725 |
+
ATOM 724 C CYS A 95 42.112 -2.402 -3.499 1.00 0.00 C
|
| 726 |
+
ATOM 725 CB CYS A 95 42.685 -0.538 -1.938 1.00 0.00 C
|
| 727 |
+
ATOM 726 O CYS A 95 41.229 -2.009 -4.266 1.00 0.00 O
|
| 728 |
+
ATOM 727 SG CYS A 95 43.893 0.673 -1.357 1.00 0.00 S
|
| 729 |
+
ATOM 728 N ALA A 96 42.182 -3.664 -3.170 1.00 0.00 N
|
| 730 |
+
ATOM 729 CA ALA A 96 41.209 -4.701 -3.505 1.00 0.00 C
|
| 731 |
+
ATOM 730 C ALA A 96 40.603 -5.311 -2.245 1.00 0.00 C
|
| 732 |
+
ATOM 731 CB ALA A 96 41.861 -5.786 -4.358 1.00 0.00 C
|
| 733 |
+
ATOM 732 O ALA A 96 41.323 -5.650 -1.304 1.00 0.00 O
|
| 734 |
+
ATOM 733 N TYR A 97 39.282 -5.456 -2.282 1.00 0.00 N
|
| 735 |
+
ATOM 734 CA TYR A 97 38.593 -5.896 -1.074 1.00 0.00 C
|
| 736 |
+
ATOM 735 C TYR A 97 37.624 -7.031 -1.382 1.00 0.00 C
|
| 737 |
+
ATOM 736 CB TYR A 97 37.842 -4.730 -0.426 1.00 0.00 C
|
| 738 |
+
ATOM 737 O TYR A 97 36.973 -7.034 -2.429 1.00 0.00 O
|
| 739 |
+
ATOM 738 CG TYR A 97 38.744 -3.626 0.068 1.00 0.00 C
|
| 740 |
+
ATOM 739 CD1 TYR A 97 39.241 -3.636 1.369 1.00 0.00 C
|
| 741 |
+
ATOM 740 CD2 TYR A 97 39.102 -2.571 -0.764 1.00 0.00 C
|
| 742 |
+
ATOM 741 CE1 TYR A 97 40.072 -2.620 1.830 1.00 0.00 C
|
| 743 |
+
ATOM 742 CE2 TYR A 97 39.932 -1.549 -0.314 1.00 0.00 C
|
| 744 |
+
ATOM 743 OH TYR A 97 41.234 -0.574 1.432 1.00 0.00 O
|
| 745 |
+
ATOM 744 CZ TYR A 97 40.412 -1.583 0.982 1.00 0.00 C
|
| 746 |
+
ATOM 745 N LYS A 98 37.566 -7.960 -0.477 1.00 0.00 N
|
| 747 |
+
ATOM 746 CA LYS A 98 36.502 -8.958 -0.446 1.00 0.00 C
|
| 748 |
+
ATOM 747 C LYS A 98 35.230 -8.385 0.173 1.00 0.00 C
|
| 749 |
+
ATOM 748 CB LYS A 98 36.949 -10.197 0.331 1.00 0.00 C
|
| 750 |
+
ATOM 749 O LYS A 98 35.281 -7.731 1.217 1.00 0.00 O
|
| 751 |
+
ATOM 750 CG LYS A 98 35.943 -11.337 0.312 1.00 0.00 C
|
| 752 |
+
ATOM 751 CD LYS A 98 36.455 -12.548 1.079 1.00 0.00 C
|
| 753 |
+
ATOM 752 CE LYS A 98 35.438 -13.683 1.081 1.00 0.00 C
|
| 754 |
+
ATOM 753 NZ LYS A 98 35.918 -14.856 1.872 1.00 0.00 N
|
| 755 |
+
ATOM 754 N THR A 99 34.121 -8.623 -0.485 1.00 0.00 N
|
| 756 |
+
ATOM 755 CA THR A 99 32.803 -8.177 -0.047 1.00 0.00 C
|
| 757 |
+
ATOM 756 C THR A 99 32.034 -9.324 0.604 1.00 0.00 C
|
| 758 |
+
ATOM 757 CB THR A 99 31.986 -7.610 -1.222 1.00 0.00 C
|
| 759 |
+
ATOM 758 O THR A 99 31.805 -10.360 -0.024 1.00 0.00 O
|
| 760 |
+
ATOM 759 CG2 THR A 99 30.605 -7.154 -0.762 1.00 0.00 C
|
| 761 |
+
ATOM 760 OG1 THR A 99 32.684 -6.491 -1.784 1.00 0.00 O
|
| 762 |
+
ATOM 761 N THR A 100 31.736 -9.153 1.861 1.00 0.00 N
|
| 763 |
+
ATOM 762 CA THR A 100 30.967 -10.164 2.577 1.00 0.00 C
|
| 764 |
+
ATOM 763 C THR A 100 29.724 -9.547 3.213 1.00 0.00 C
|
| 765 |
+
ATOM 764 CB THR A 100 31.816 -10.848 3.665 1.00 0.00 C
|
| 766 |
+
ATOM 765 O THR A 100 29.830 -8.705 4.108 1.00 0.00 O
|
| 767 |
+
ATOM 766 CG2 THR A 100 31.040 -11.972 4.343 1.00 0.00 C
|
| 768 |
+
ATOM 767 OG1 THR A 100 32.999 -11.392 3.066 1.00 0.00 O
|
| 769 |
+
ATOM 768 N GLN A 101 28.623 -9.962 2.800 1.00 0.00 N
|
| 770 |
+
ATOM 769 CA GLN A 101 27.361 -9.522 3.384 1.00 0.00 C
|
| 771 |
+
ATOM 770 C GLN A 101 26.906 -10.469 4.491 1.00 0.00 C
|
| 772 |
+
ATOM 771 CB GLN A 101 26.279 -9.417 2.307 1.00 0.00 C
|
| 773 |
+
ATOM 772 O GLN A 101 27.085 -11.684 4.388 1.00 0.00 O
|
| 774 |
+
ATOM 773 CG GLN A 101 26.554 -8.344 1.262 1.00 0.00 C
|
| 775 |
+
ATOM 774 CD GLN A 101 25.481 -8.278 0.192 1.00 0.00 C
|
| 776 |
+
ATOM 775 NE2 GLN A 101 25.512 -7.223 -0.616 1.00 0.00 N
|
| 777 |
+
ATOM 776 OE1 GLN A 101 24.631 -9.168 0.091 1.00 0.00 O
|
| 778 |
+
ATOM 777 N ALA A 102 26.302 -9.841 5.485 1.00 0.00 N
|
| 779 |
+
ATOM 778 CA ALA A 102 25.812 -10.653 6.595 1.00 0.00 C
|
| 780 |
+
ATOM 779 C ALA A 102 24.798 -9.881 7.434 1.00 0.00 C
|
| 781 |
+
ATOM 780 CB ALA A 102 26.975 -11.120 7.467 1.00 0.00 C
|
| 782 |
+
ATOM 781 O ALA A 102 24.705 -8.655 7.334 1.00 0.00 O
|
| 783 |
+
ATOM 782 N ASN A 103 24.018 -10.621 8.142 1.00 0.00 N
|
| 784 |
+
ATOM 783 CA ASN A 103 23.197 -10.085 9.223 1.00 0.00 C
|
| 785 |
+
ATOM 784 C ASN A 103 23.796 -10.398 10.590 1.00 0.00 C
|
| 786 |
+
ATOM 785 CB ASN A 103 21.768 -10.625 9.132 1.00 0.00 C
|
| 787 |
+
ATOM 786 O ASN A 103 23.846 -11.560 10.999 1.00 0.00 O
|
| 788 |
+
ATOM 787 CG ASN A 103 21.029 -10.118 7.909 1.00 0.00 C
|
| 789 |
+
ATOM 788 ND2 ASN A 103 20.271 -10.998 7.268 1.00 0.00 N
|
| 790 |
+
ATOM 789 OD1 ASN A 103 21.139 -8.944 7.545 1.00 0.00 O
|
| 791 |
+
ATOM 790 N LYS A 104 24.286 -9.424 11.220 1.00 0.00 N
|
| 792 |
+
ATOM 791 CA LYS A 104 24.967 -9.600 12.500 1.00 0.00 C
|
| 793 |
+
ATOM 792 C LYS A 104 24.553 -8.522 13.496 1.00 0.00 C
|
| 794 |
+
ATOM 793 CB LYS A 104 26.485 -9.579 12.308 1.00 0.00 C
|
| 795 |
+
ATOM 794 O LYS A 104 24.077 -7.455 13.102 1.00 0.00 O
|
| 796 |
+
ATOM 795 CG LYS A 104 27.023 -10.752 11.500 1.00 0.00 C
|
| 797 |
+
ATOM 796 CD LYS A 104 28.546 -10.770 11.490 1.00 0.00 C
|
| 798 |
+
ATOM 797 CE LYS A 104 29.085 -12.009 10.785 1.00 0.00 C
|
| 799 |
+
ATOM 798 NZ LYS A 104 30.576 -12.073 10.845 1.00 0.00 N
|
| 800 |
+
ATOM 799 N HIS A 105 24.728 -8.780 14.758 1.00 0.00 N
|
| 801 |
+
ATOM 800 CA HIS A 105 24.680 -7.711 15.748 1.00 0.00 C
|
| 802 |
+
ATOM 801 C HIS A 105 25.914 -6.819 15.657 1.00 0.00 C
|
| 803 |
+
ATOM 802 CB HIS A 105 24.556 -8.292 17.158 1.00 0.00 C
|
| 804 |
+
ATOM 803 O HIS A 105 27.016 -7.303 15.381 1.00 0.00 O
|
| 805 |
+
ATOM 804 CG HIS A 105 23.329 -9.123 17.359 1.00 0.00 C
|
| 806 |
+
ATOM 805 CD2 HIS A 105 23.140 -10.461 17.283 1.00 0.00 C
|
| 807 |
+
ATOM 806 ND1 HIS A 105 22.104 -8.578 17.678 1.00 0.00 N
|
| 808 |
+
ATOM 807 CE1 HIS A 105 21.213 -9.548 17.790 1.00 0.00 C
|
| 809 |
+
ATOM 808 NE2 HIS A 105 21.815 -10.701 17.555 1.00 0.00 N
|
| 810 |
+
ATOM 809 N ILE A 106 25.723 -5.585 15.865 1.00 0.00 N
|
| 811 |
+
ATOM 810 CA ILE A 106 26.861 -4.674 15.826 1.00 0.00 C
|
| 812 |
+
ATOM 811 C ILE A 106 27.115 -4.105 17.221 1.00 0.00 C
|
| 813 |
+
ATOM 812 CB ILE A 106 26.637 -3.529 14.813 1.00 0.00 C
|
| 814 |
+
ATOM 813 O ILE A 106 26.198 -4.026 18.041 1.00 0.00 O
|
| 815 |
+
ATOM 814 CG1 ILE A 106 25.440 -2.669 15.236 1.00 0.00 C
|
| 816 |
+
ATOM 815 CG2 ILE A 106 26.436 -4.089 13.401 1.00 0.00 C
|
| 817 |
+
ATOM 816 CD1 ILE A 106 25.340 -1.342 14.497 1.00 0.00 C
|
| 818 |
+
ATOM 817 N ILE A 107 28.320 -3.833 17.465 1.00 0.00 N
|
| 819 |
+
ATOM 818 CA ILE A 107 28.765 -3.132 18.666 1.00 0.00 C
|
| 820 |
+
ATOM 819 C ILE A 107 29.380 -1.789 18.280 1.00 0.00 C
|
| 821 |
+
ATOM 820 CB ILE A 107 29.779 -3.976 19.469 1.00 0.00 C
|
| 822 |
+
ATOM 821 O ILE A 107 30.304 -1.733 17.465 1.00 0.00 O
|
| 823 |
+
ATOM 822 CG1 ILE A 107 29.138 -5.294 19.922 1.00 0.00 C
|
| 824 |
+
ATOM 823 CG2 ILE A 107 30.308 -3.185 20.669 1.00 0.00 C
|
| 825 |
+
ATOM 824 CD1 ILE A 107 30.108 -6.254 20.595 1.00 0.00 C
|
| 826 |
+
ATOM 825 N VAL A 108 28.887 -0.673 18.834 1.00 0.00 N
|
| 827 |
+
ATOM 826 CA VAL A 108 29.391 0.668 18.558 1.00 0.00 C
|
| 828 |
+
ATOM 827 C VAL A 108 29.735 1.371 19.868 1.00 0.00 C
|
| 829 |
+
ATOM 828 CB VAL A 108 28.368 1.504 17.757 1.00 0.00 C
|
| 830 |
+
ATOM 829 O VAL A 108 29.134 1.091 20.907 1.00 0.00 O
|
| 831 |
+
ATOM 830 CG1 VAL A 108 28.125 0.887 16.380 1.00 0.00 C
|
| 832 |
+
ATOM 831 CG2 VAL A 108 27.056 1.625 18.530 1.00 0.00 C
|
| 833 |
+
ATOM 832 N ALA A 109 30.713 2.251 19.802 1.00 0.00 N
|
| 834 |
+
ATOM 833 CA ALA A 109 31.023 3.155 20.908 1.00 0.00 C
|
| 835 |
+
ATOM 834 C ALA A 109 30.229 4.452 20.793 1.00 0.00 C
|
| 836 |
+
ATOM 835 CB ALA A 109 32.520 3.452 20.949 1.00 0.00 C
|
| 837 |
+
ATOM 836 O ALA A 109 30.142 5.041 19.714 1.00 0.00 O
|
| 838 |
+
ATOM 837 N CYS A 110 29.609 4.818 21.834 1.00 0.00 N
|
| 839 |
+
ATOM 838 CA CYS A 110 28.723 5.977 21.810 1.00 0.00 C
|
| 840 |
+
ATOM 839 C CYS A 110 29.239 7.076 22.731 1.00 0.00 C
|
| 841 |
+
ATOM 840 CB CYS A 110 27.306 5.576 22.222 1.00 0.00 C
|
| 842 |
+
ATOM 841 O CYS A 110 29.783 6.793 23.800 1.00 0.00 O
|
| 843 |
+
ATOM 842 SG CYS A 110 26.578 4.298 21.175 1.00 0.00 S
|
| 844 |
+
ATOM 843 N GLU A 111 29.161 8.260 22.264 1.00 0.00 N
|
| 845 |
+
ATOM 844 CA GLU A 111 29.631 9.398 23.047 1.00 0.00 C
|
| 846 |
+
ATOM 845 C GLU A 111 28.841 10.661 22.715 1.00 0.00 C
|
| 847 |
+
ATOM 846 CB GLU A 111 31.125 9.634 22.812 1.00 0.00 C
|
| 848 |
+
ATOM 847 O GLU A 111 28.122 10.704 21.715 1.00 0.00 O
|
| 849 |
+
ATOM 848 CG GLU A 111 32.007 8.472 23.245 1.00 0.00 C
|
| 850 |
+
ATOM 849 CD GLU A 111 33.484 8.707 22.974 1.00 0.00 C
|
| 851 |
+
ATOM 850 OE1 GLU A 111 33.864 9.848 22.629 1.00 0.00 O
|
| 852 |
+
ATOM 851 OE2 GLU A 111 34.269 7.740 23.108 1.00 0.00 O
|
| 853 |
+
ATOM 852 N GLY A 112 29.037 11.673 23.537 1.00 0.00 N
|
| 854 |
+
ATOM 853 CA GLY A 112 28.546 13.010 23.240 1.00 0.00 C
|
| 855 |
+
ATOM 854 C GLY A 112 27.113 13.230 23.683 1.00 0.00 C
|
| 856 |
+
ATOM 855 O GLY A 112 26.483 12.327 24.239 1.00 0.00 O
|
| 857 |
+
ATOM 856 N ASN A 113 26.641 14.365 23.549 1.00 0.00 N
|
| 858 |
+
ATOM 857 CA ASN A 113 25.269 14.844 23.672 1.00 0.00 C
|
| 859 |
+
ATOM 858 C ASN A 113 24.776 15.475 22.373 1.00 0.00 C
|
| 860 |
+
ATOM 859 CB ASN A 113 25.151 15.843 24.826 1.00 0.00 C
|
| 861 |
+
ATOM 860 O ASN A 113 25.142 16.606 22.048 1.00 0.00 O
|
| 862 |
+
ATOM 861 CG ASN A 113 23.712 16.181 25.160 1.00 0.00 C
|
| 863 |
+
ATOM 862 ND2 ASN A 113 23.521 17.044 26.152 1.00 0.00 N
|
| 864 |
+
ATOM 863 OD1 ASN A 113 22.779 15.670 24.535 1.00 0.00 O
|
| 865 |
+
ATOM 864 N PRO A 114 24.007 14.839 21.667 1.00 0.00 N
|
| 866 |
+
ATOM 865 CA PRO A 114 23.302 13.584 21.937 1.00 0.00 C
|
| 867 |
+
ATOM 866 C PRO A 114 24.235 12.375 21.954 1.00 0.00 C
|
| 868 |
+
ATOM 867 CB PRO A 114 22.300 13.487 20.784 1.00 0.00 C
|
| 869 |
+
ATOM 868 O PRO A 114 25.360 12.452 21.451 1.00 0.00 O
|
| 870 |
+
ATOM 869 CG PRO A 114 22.955 14.200 19.647 1.00 0.00 C
|
| 871 |
+
ATOM 870 CD PRO A 114 23.780 15.326 20.202 1.00 0.00 C
|
| 872 |
+
ATOM 871 N TYR A 115 23.805 11.405 22.613 1.00 0.00 N
|
| 873 |
+
ATOM 872 CA TYR A 115 24.519 10.142 22.762 1.00 0.00 C
|
| 874 |
+
ATOM 873 C TYR A 115 24.411 9.301 21.496 1.00 0.00 C
|
| 875 |
+
ATOM 874 CB TYR A 115 23.975 9.355 23.958 1.00 0.00 C
|
| 876 |
+
ATOM 875 O TYR A 115 23.367 8.701 21.228 1.00 0.00 O
|
| 877 |
+
ATOM 876 CG TYR A 115 24.905 8.270 24.444 1.00 0.00 C
|
| 878 |
+
ATOM 877 CD1 TYR A 115 26.191 8.573 24.884 1.00 0.00 C
|
| 879 |
+
ATOM 878 CD2 TYR A 115 24.500 6.939 24.462 1.00 0.00 C
|
| 880 |
+
ATOM 879 CE1 TYR A 115 27.052 7.576 25.332 1.00 0.00 C
|
| 881 |
+
ATOM 880 CE2 TYR A 115 25.353 5.934 24.906 1.00 0.00 C
|
| 882 |
+
ATOM 881 OH TYR A 115 27.473 5.271 25.780 1.00 0.00 O
|
| 883 |
+
ATOM 882 CZ TYR A 115 26.625 6.262 25.339 1.00 0.00 C
|
| 884 |
+
ATOM 883 N VAL A 116 25.487 9.370 20.563 1.00 0.00 N
|
| 885 |
+
ATOM 884 CA VAL A 116 25.439 8.816 19.215 1.00 0.00 C
|
| 886 |
+
ATOM 885 C VAL A 116 26.697 7.992 18.948 1.00 0.00 C
|
| 887 |
+
ATOM 886 CB VAL A 116 25.295 9.926 18.150 1.00 0.00 C
|
| 888 |
+
ATOM 887 O VAL A 116 27.713 8.165 19.624 1.00 0.00 O
|
| 889 |
+
ATOM 888 CG1 VAL A 116 23.924 10.594 18.249 1.00 0.00 C
|
| 890 |
+
ATOM 889 CG2 VAL A 116 26.408 10.960 18.304 1.00 0.00 C
|
| 891 |
+
ATOM 890 N PRO A 117 26.593 7.065 17.952 1.00 0.00 N
|
| 892 |
+
ATOM 891 CA PRO A 117 27.760 6.256 17.596 1.00 0.00 C
|
| 893 |
+
ATOM 892 C PRO A 117 28.919 7.096 17.063 1.00 0.00 C
|
| 894 |
+
ATOM 893 CB PRO A 117 27.224 5.316 16.514 1.00 0.00 C
|
| 895 |
+
ATOM 894 O PRO A 117 28.711 7.984 16.233 1.00 0.00 O
|
| 896 |
+
ATOM 895 CG PRO A 117 25.741 5.326 16.701 1.00 0.00 C
|
| 897 |
+
ATOM 896 CD PRO A 117 25.329 6.689 17.177 1.00 0.00 C
|
| 898 |
+
ATOM 897 N VAL A 118 30.192 6.812 17.564 1.00 0.00 N
|
| 899 |
+
ATOM 898 CA VAL A 118 31.373 7.555 17.138 1.00 0.00 C
|
| 900 |
+
ATOM 899 C VAL A 118 32.458 6.582 16.680 1.00 0.00 C
|
| 901 |
+
ATOM 900 CB VAL A 118 31.912 8.459 18.269 1.00 0.00 C
|
| 902 |
+
ATOM 901 O VAL A 118 33.459 6.992 16.088 1.00 0.00 O
|
| 903 |
+
ATOM 902 CG1 VAL A 118 30.903 9.552 18.614 1.00 0.00 C
|
| 904 |
+
ATOM 903 CG2 VAL A 118 32.246 7.626 19.505 1.00 0.00 C
|
| 905 |
+
ATOM 904 N HIS A 119 32.246 5.290 16.917 1.00 0.00 N
|
| 906 |
+
ATOM 905 CA HIS A 119 33.205 4.268 16.513 1.00 0.00 C
|
| 907 |
+
ATOM 906 C HIS A 119 32.526 2.913 16.340 1.00 0.00 C
|
| 908 |
+
ATOM 907 CB HIS A 119 34.337 4.161 17.536 1.00 0.00 C
|
| 909 |
+
ATOM 908 O HIS A 119 31.683 2.528 17.153 1.00 0.00 O
|
| 910 |
+
ATOM 909 CG HIS A 119 35.326 3.082 17.227 1.00 0.00 C
|
| 911 |
+
ATOM 910 CD2 HIS A 119 36.463 3.103 16.493 1.00 0.00 C
|
| 912 |
+
ATOM 911 ND1 HIS A 119 35.191 1.794 17.696 1.00 0.00 N
|
| 913 |
+
ATOM 912 CE1 HIS A 119 36.207 1.066 17.262 1.00 0.00 C
|
| 914 |
+
ATOM 913 NE2 HIS A 119 36.993 1.837 16.530 1.00 0.00 N
|
| 915 |
+
ATOM 914 N PHE A 120 32.862 2.262 15.273 1.00 0.00 N
|
| 916 |
+
ATOM 915 CA PHE A 120 32.433 0.886 15.051 1.00 0.00 C
|
| 917 |
+
ATOM 916 C PHE A 120 33.380 -0.094 15.736 1.00 0.00 C
|
| 918 |
+
ATOM 917 CB PHE A 120 32.356 0.580 13.551 1.00 0.00 C
|
| 919 |
+
ATOM 918 O PHE A 120 34.533 -0.240 15.325 1.00 0.00 O
|
| 920 |
+
ATOM 919 CG PHE A 120 31.581 -0.668 13.226 1.00 0.00 C
|
| 921 |
+
ATOM 920 CD1 PHE A 120 32.156 -1.922 13.386 1.00 0.00 C
|
| 922 |
+
ATOM 921 CD2 PHE A 120 30.276 -0.585 12.758 1.00 0.00 C
|
| 923 |
+
ATOM 922 CE1 PHE A 120 31.440 -3.079 13.084 1.00 0.00 C
|
| 924 |
+
ATOM 923 CE2 PHE A 120 29.555 -1.736 12.455 1.00 0.00 C
|
| 925 |
+
ATOM 924 CZ PHE A 120 30.139 -2.982 12.618 1.00 0.00 C
|
| 926 |
+
ATOM 925 N ASP A 121 32.873 -0.848 16.718 1.00 0.00 N
|
| 927 |
+
ATOM 926 CA ASP A 121 33.770 -1.664 17.533 1.00 0.00 C
|
| 928 |
+
ATOM 927 C ASP A 121 33.861 -3.088 16.990 1.00 0.00 C
|
| 929 |
+
ATOM 928 CB ASP A 121 33.301 -1.685 18.990 1.00 0.00 C
|
| 930 |
+
ATOM 929 O ASP A 121 34.951 -3.656 16.903 1.00 0.00 O
|
| 931 |
+
ATOM 930 CG ASP A 121 34.354 -2.221 19.942 1.00 0.00 C
|
| 932 |
+
ATOM 931 OD1 ASP A 121 35.433 -1.604 20.071 1.00 0.00 O
|
| 933 |
+
ATOM 932 OD2 ASP A 121 34.104 -3.273 20.570 1.00 0.00 O
|
| 934 |
+
ATOM 933 N ALA A 122 32.692 -3.620 16.650 1.00 0.00 N
|
| 935 |
+
ATOM 934 CA ALA A 122 32.708 -4.988 16.140 1.00 0.00 C
|
| 936 |
+
ATOM 935 C ALA A 122 31.351 -5.372 15.555 1.00 0.00 C
|
| 937 |
+
ATOM 936 CB ALA A 122 33.102 -5.963 17.247 1.00 0.00 C
|
| 938 |
+
ATOM 937 O ALA A 122 30.365 -4.656 15.740 1.00 0.00 O
|
| 939 |
+
ATOM 938 N SER A 123 31.341 -6.387 14.784 1.00 0.00 N
|
| 940 |
+
ATOM 939 CA SER A 123 30.135 -7.121 14.417 1.00 0.00 C
|
| 941 |
+
ATOM 940 C SER A 123 30.184 -8.556 14.931 1.00 0.00 C
|
| 942 |
+
ATOM 941 CB SER A 123 29.948 -7.121 12.899 1.00 0.00 C
|
| 943 |
+
ATOM 942 O SER A 123 31.236 -9.197 14.901 1.00 0.00 O
|
| 944 |
+
ATOM 943 OG SER A 123 31.014 -7.802 12.261 1.00 0.00 O
|
| 945 |
+
ATOM 944 N VAL A 124 29.026 -9.001 15.503 1.00 0.00 N
|
| 946 |
+
ATOM 945 CA VAL A 124 29.009 -10.324 16.119 1.00 0.00 C
|
| 947 |
+
ATOM 946 C VAL A 124 27.752 -11.077 15.689 1.00 0.00 C
|
| 948 |
+
ATOM 947 CB VAL A 124 29.076 -10.235 17.660 1.00 0.00 C
|
| 949 |
+
ATOM 948 O VAL A 124 26.735 -10.463 15.360 1.00 0.00 O
|
| 950 |
+
ATOM 949 CG1 VAL A 124 30.405 -9.631 18.109 1.00 0.00 C
|
| 951 |
+
ATOM 950 CG2 VAL A 124 27.904 -9.414 18.197 1.00 0.00 C
|
| 952 |
+
ATOM 951 OXT VAL A 124 28.383 -12.095 15.877 1.00 0.00 O
|
| 953 |
+
TER 952 VAL A 124
|
| 954 |
+
CONECT 194 642
|
| 955 |
+
CONECT 310 727
|
| 956 |
+
CONECT 446 842
|
| 957 |
+
CONECT 496 547
|
| 958 |
+
CONECT 547 496
|
| 959 |
+
CONECT 642 194
|
| 960 |
+
CONECT 727 310
|
| 961 |
+
CONECT 842 446
|
| 962 |
+
END
|
1o0n/1o0n_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1oim/1oim_ligand.mol2
ADDED
|
@@ -0,0 +1,66 @@
|
|
|
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|
|
|
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|
|
|
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|
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|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1oim_ligand
|
| 7 |
+
25 25 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -0.3660 10.9440 10.7940 C.3 1 NOJ -0.0040
|
| 14 |
+
2 C2 0.5220 11.6790 9.7710 C.3 1 NOJ 0.1231
|
| 15 |
+
3 O2 0.9600 12.8910 10.3390 O.3 1 NOJ -0.3838
|
| 16 |
+
4 C3 -0.1110 11.9170 8.3970 C.3 1 NOJ 0.1171
|
| 17 |
+
5 O3 1.0000 12.1960 7.5150 O.3 1 NOJ -0.3862
|
| 18 |
+
6 C4 -0.9790 10.6840 8.0220 C.3 1 NOJ 0.1280
|
| 19 |
+
7 O4 -1.3350 10.7820 6.6500 O.3 1 NOJ -0.3835
|
| 20 |
+
8 C5 -2.1680 10.6310 9.0120 C.3 1 NOJ 0.0301
|
| 21 |
+
9 N5 -1.7200 10.5370 10.4240 N.4 1 NOJ 0.2346
|
| 22 |
+
10 C6 -3.1220 9.4430 8.8140 C.3 1 NOJ 0.0893
|
| 23 |
+
11 O6 -2.4070 8.2240 8.9100 O.3 1 NOJ -0.3894
|
| 24 |
+
12 H1 -0.4605 11.6065 11.6670 H 1 NOJ 0.0840
|
| 25 |
+
13 H2 0.1727 10.0298 11.0840 H 1 NOJ 0.0840
|
| 26 |
+
14 H3 1.4062 11.0468 9.6023 H 1 NOJ 0.0674
|
| 27 |
+
15 H4 0.2070 13.4276 10.5570 H 1 NOJ 0.2101
|
| 28 |
+
16 H5 -0.7678 12.7988 8.4290 H 1 NOJ 0.0649
|
| 29 |
+
17 H6 0.6738 12.3546 6.6370 H 1 NOJ 0.2100
|
| 30 |
+
18 H7 -0.3863 9.7665 8.1520 H 1 NOJ 0.0678
|
| 31 |
+
19 H8 -1.8667 10.0330 6.4077 H 1 NOJ 0.2102
|
| 32 |
+
20 H9 -2.7396 11.5614 8.8796 H 1 NOJ 0.0900
|
| 33 |
+
21 H10 -2.3521 11.1039 10.9673 H 1 NOJ 0.2019
|
| 34 |
+
22 H11 -1.8171 9.5711 10.6955 H 1 NOJ 0.2019
|
| 35 |
+
23 H12 -3.5896 9.5133 7.8208 H 1 NOJ 0.0614
|
| 36 |
+
24 H13 -3.9019 9.4694 9.5892 H 1 NOJ 0.0614
|
| 37 |
+
25 H14 -1.7340 8.1993 8.2400 H 1 NOJ 0.2097
|
| 38 |
+
@<TRIPOS>BOND
|
| 39 |
+
1 1 2 1
|
| 40 |
+
2 1 9 1
|
| 41 |
+
3 2 3 1
|
| 42 |
+
4 2 4 1
|
| 43 |
+
5 4 5 1
|
| 44 |
+
6 4 6 1
|
| 45 |
+
7 6 7 1
|
| 46 |
+
8 6 8 1
|
| 47 |
+
9 8 9 1
|
| 48 |
+
10 8 10 1
|
| 49 |
+
11 10 11 1
|
| 50 |
+
12 1 12 1
|
| 51 |
+
13 1 13 1
|
| 52 |
+
14 2 14 1
|
| 53 |
+
15 3 15 1
|
| 54 |
+
16 4 16 1
|
| 55 |
+
17 5 17 1
|
| 56 |
+
18 6 18 1
|
| 57 |
+
19 7 19 1
|
| 58 |
+
20 8 20 1
|
| 59 |
+
21 9 21 1
|
| 60 |
+
22 9 22 1
|
| 61 |
+
23 10 23 1
|
| 62 |
+
24 10 24 1
|
| 63 |
+
25 11 25 1
|
| 64 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 65 |
+
1 NOJ 1
|
| 66 |
+
|
1oim/1oim_ligand.sdf
ADDED
|
@@ -0,0 +1,56 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1oim_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
25 25 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.3660 10.9440 10.7940 C 0 0 0 0 0
|
| 6 |
+
0.5220 11.6790 9.7710 C 0 0 0 0 0
|
| 7 |
+
0.9600 12.8910 10.3390 O 0 0 0 0 0
|
| 8 |
+
-0.1110 11.9170 8.3970 C 0 0 0 0 0
|
| 9 |
+
1.0000 12.1960 7.5150 O 0 0 0 0 0
|
| 10 |
+
-0.9790 10.6840 8.0220 C 0 0 0 0 0
|
| 11 |
+
-1.3350 10.7820 6.6500 O 0 0 0 0 0
|
| 12 |
+
-2.1680 10.6310 9.0120 C 0 0 0 0 0
|
| 13 |
+
-1.7200 10.5370 10.4240 N 0 3 0 0 0
|
| 14 |
+
-3.1220 9.4430 8.8140 C 0 0 0 0 0
|
| 15 |
+
-2.4070 8.2240 8.9100 O 0 0 0 0 0
|
| 16 |
+
-0.5077 11.6640 11.6000 H 0 0 0 0 0
|
| 17 |
+
0.1575 10.0077 10.9875 H 0 0 0 0 0
|
| 18 |
+
1.3595 11.0136 9.5613 H 0 0 0 0 0
|
| 19 |
+
1.3523 12.7173 11.1978 H 0 0 0 0 0
|
| 20 |
+
-0.8036 12.7571 8.3461 H 0 0 0 0 0
|
| 21 |
+
1.4705 12.9711 7.8302 H 0 0 0 0 0
|
| 22 |
+
-0.4519 9.7349 8.1192 H 0 0 0 0 0
|
| 23 |
+
-0.5384 10.8088 6.1150 H 0 0 0 0 0
|
| 24 |
+
-2.6900 11.5639 8.7993 H 0 0 0 0 0
|
| 25 |
+
-2.3260 11.1860 10.9260 H 0 0 0 0 0
|
| 26 |
+
-1.7512 9.5393 10.6340 H 0 0 0 0 0
|
| 27 |
+
-3.5802 9.5125 7.8274 H 0 0 0 0 0
|
| 28 |
+
-3.8908 9.4688 9.5862 H 0 0 0 0 0
|
| 29 |
+
-3.0117 7.4889 8.7849 H 0 0 0 0 0
|
| 30 |
+
1 2 1 0 0 0
|
| 31 |
+
1 9 1 0 0 0
|
| 32 |
+
2 3 1 0 0 0
|
| 33 |
+
2 4 1 0 0 0
|
| 34 |
+
4 5 1 0 0 0
|
| 35 |
+
4 6 1 0 0 0
|
| 36 |
+
6 7 1 0 0 0
|
| 37 |
+
6 8 1 0 0 0
|
| 38 |
+
8 9 1 0 0 0
|
| 39 |
+
8 10 1 0 0 0
|
| 40 |
+
10 11 1 0 0 0
|
| 41 |
+
1 12 1 0 0 0
|
| 42 |
+
1 13 1 0 0 0
|
| 43 |
+
2 14 1 0 0 0
|
| 44 |
+
3 15 1 0 0 0
|
| 45 |
+
4 16 1 0 0 0
|
| 46 |
+
5 17 1 0 0 0
|
| 47 |
+
6 18 1 0 0 0
|
| 48 |
+
7 19 1 0 0 0
|
| 49 |
+
8 20 1 0 0 0
|
| 50 |
+
9 21 1 0 0 0
|
| 51 |
+
9 22 1 0 0 0
|
| 52 |
+
10 23 1 0 0 0
|
| 53 |
+
10 24 1 0 0 0
|
| 54 |
+
11 25 1 0 0 0
|
| 55 |
+
M END
|
| 56 |
+
$$$$
|
1oim/1oim_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1oim/1oim_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1sri/1sri_ligand.mol2
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1sri_ligand
|
| 7 |
+
33 34 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 18.7390 4.7560 11.9850 C.ar 1 DMB 0.0875
|
| 14 |
+
2 C2 17.5190 5.1370 11.4530 C.ar 1 DMB 0.0372
|
| 15 |
+
3 C3 17.2730 5.0360 10.0610 C.ar 1 DMB -0.0427
|
| 16 |
+
4 C4 18.2830 4.5460 9.2380 C.ar 1 DMB -0.0551
|
| 17 |
+
5 C5 19.5110 4.1590 9.7820 C.ar 1 DMB -0.0541
|
| 18 |
+
6 C6 19.7490 4.2570 11.1420 C.ar 1 DMB -0.0307
|
| 19 |
+
7 C1' 20.5890 4.0840 15.0770 C.ar 1 DMB 0.0572
|
| 20 |
+
8 C2' 20.2280 4.8620 16.1810 C.ar 1 DMB -0.0440
|
| 21 |
+
9 C3' 21.1340 5.0440 17.2360 C.ar 1 DMB -0.0140
|
| 22 |
+
10 C4' 22.3960 4.4560 17.1770 C.ar 1 DMB 0.0991
|
| 23 |
+
11 C5' 22.7640 3.6660 16.0850 C.ar 1 DMB -0.0140
|
| 24 |
+
12 C6' 21.8520 3.4780 15.0380 C.ar 1 DMB -0.0440
|
| 25 |
+
13 C 16.3980 5.7470 12.3030 C.2 1 DMB 0.0662
|
| 26 |
+
14 CM3 20.7660 5.9060 18.4480 C.3 1 DMB -0.0330
|
| 27 |
+
15 CM5 24.1600 3.0170 16.0630 C.3 1 DMB -0.0330
|
| 28 |
+
16 N1 18.9980 4.8460 13.4470 N.2 1 DMB -0.1796
|
| 29 |
+
17 N1' 19.6300 3.8870 13.9750 N.2 1 DMB -0.1855
|
| 30 |
+
18 O 15.3260 6.3100 11.5340 O.co2 1 DMB -0.5601
|
| 31 |
+
19 OXT 16.4080 5.8770 13.4910 O.co2 1 DMB -0.5601
|
| 32 |
+
20 O4' 23.3190 4.6550 18.2530 O.3 1 DMB -0.3348
|
| 33 |
+
21 H1 16.3173 5.3344 9.6455 H 1 DMB 0.0661
|
| 34 |
+
22 H2 18.1164 4.4641 8.1700 H 1 DMB 0.0650
|
| 35 |
+
23 H3 20.2878 3.7768 9.1297 H 1 DMB 0.0647
|
| 36 |
+
24 H4 20.7044 3.9522 11.5537 H 1 DMB 0.0671
|
| 37 |
+
25 H5 19.2484 5.3243 16.2216 H 1 DMB 0.0536
|
| 38 |
+
26 H6 22.1255 2.8590 14.1912 H 1 DMB 0.0536
|
| 39 |
+
27 H7 19.7410 6.2872 18.3292 H 1 DMB 0.0368
|
| 40 |
+
28 H8 21.4654 6.7518 18.5224 H 1 DMB 0.0368
|
| 41 |
+
29 H9 20.8273 5.2980 19.3626 H 1 DMB 0.0368
|
| 42 |
+
30 H10 24.7075 3.2939 16.9760 H 1 DMB 0.0368
|
| 43 |
+
31 H11 24.7148 3.3704 15.1814 H 1 DMB 0.0368
|
| 44 |
+
32 H12 24.0551 1.9230 16.0160 H 1 DMB 0.0368
|
| 45 |
+
33 H13 24.1277 4.1935 18.0645 H 1 DMB 0.2467
|
| 46 |
+
@<TRIPOS>BOND
|
| 47 |
+
1 1 16 1
|
| 48 |
+
2 1 6 ar
|
| 49 |
+
3 1 2 ar
|
| 50 |
+
4 2 13 1
|
| 51 |
+
5 2 3 ar
|
| 52 |
+
6 3 4 ar
|
| 53 |
+
7 4 5 ar
|
| 54 |
+
8 5 6 ar
|
| 55 |
+
9 13 19 ar
|
| 56 |
+
10 13 18 ar
|
| 57 |
+
11 16 17 2
|
| 58 |
+
12 17 7 1
|
| 59 |
+
13 7 12 ar
|
| 60 |
+
14 7 8 ar
|
| 61 |
+
15 8 9 ar
|
| 62 |
+
16 9 14 1
|
| 63 |
+
17 9 10 ar
|
| 64 |
+
18 10 20 1
|
| 65 |
+
19 10 11 ar
|
| 66 |
+
20 11 15 1
|
| 67 |
+
21 11 12 ar
|
| 68 |
+
22 3 21 1
|
| 69 |
+
23 4 22 1
|
| 70 |
+
24 5 23 1
|
| 71 |
+
25 6 24 1
|
| 72 |
+
26 8 25 1
|
| 73 |
+
27 12 26 1
|
| 74 |
+
28 14 27 1
|
| 75 |
+
29 14 28 1
|
| 76 |
+
30 14 29 1
|
| 77 |
+
31 15 30 1
|
| 78 |
+
32 15 31 1
|
| 79 |
+
33 15 32 1
|
| 80 |
+
34 20 33 1
|
| 81 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 82 |
+
1 DMB 1
|
| 83 |
+
|
1sri/1sri_ligand.sdf
ADDED
|
@@ -0,0 +1,75 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1sri_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
34 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
18.7390 4.7560 11.9850 C 0 0 0 0 0
|
| 6 |
+
17.5190 5.1370 11.4530 C 0 0 0 0 0
|
| 7 |
+
17.2730 5.0360 10.0610 C 0 0 0 0 0
|
| 8 |
+
18.2830 4.5460 9.2380 C 0 0 0 0 0
|
| 9 |
+
19.5110 4.1590 9.7820 C 0 0 0 0 0
|
| 10 |
+
19.7490 4.2570 11.1420 C 0 0 0 0 0
|
| 11 |
+
20.5890 4.0840 15.0770 C 0 0 0 0 0
|
| 12 |
+
20.2280 4.8620 16.1810 C 0 0 0 0 0
|
| 13 |
+
21.1340 5.0440 17.2360 C 0 0 0 0 0
|
| 14 |
+
22.3960 4.4560 17.1770 C 0 0 0 0 0
|
| 15 |
+
22.7640 3.6660 16.0850 C 0 0 0 0 0
|
| 16 |
+
21.8520 3.4780 15.0380 C 0 0 0 0 0
|
| 17 |
+
16.3980 5.7470 12.3030 C 0 0 0 0 0
|
| 18 |
+
20.7660 5.9060 18.4480 C 0 0 0 0 0
|
| 19 |
+
24.1600 3.0170 16.0630 C 0 0 0 0 0
|
| 20 |
+
18.9980 4.8460 13.4470 N 0 0 0 0 0
|
| 21 |
+
19.6300 3.8870 13.9750 N 0 0 0 0 0
|
| 22 |
+
15.3260 6.3100 11.5340 O 0 0 0 0 0
|
| 23 |
+
16.4080 5.8770 13.4910 O 0 0 0 0 0
|
| 24 |
+
23.3190 4.6550 18.2530 O 0 0 0 0 0
|
| 25 |
+
16.3120 5.3360 9.6432 H 0 0 0 0 0
|
| 26 |
+
18.1155 4.4637 8.1641 H 0 0 0 0 0
|
| 27 |
+
20.2921 3.7747 9.1261 H 0 0 0 0 0
|
| 28 |
+
20.7096 3.9505 11.5560 H 0 0 0 0 0
|
| 29 |
+
19.2430 5.3269 16.2218 H 0 0 0 0 0
|
| 30 |
+
22.1270 2.8555 14.1865 H 0 0 0 0 0
|
| 31 |
+
20.5509 6.9222 18.1176 H 0 0 0 0 0
|
| 32 |
+
19.8859 5.4874 18.9362 H 0 0 0 0 0
|
| 33 |
+
21.6003 5.9195 19.1494 H 0 0 0 0 0
|
| 34 |
+
24.9219 3.7954 16.1043 H 0 0 0 0 0
|
| 35 |
+
24.2660 2.3570 16.9240 H 0 0 0 0 0
|
| 36 |
+
24.2769 2.4407 15.1452 H 0 0 0 0 0
|
| 37 |
+
15.4660 6.1184 10.6038 H 0 0 0 0 0
|
| 38 |
+
24.1362 4.1886 18.0625 H 0 0 0 0 0
|
| 39 |
+
1 16 1 0 0 0
|
| 40 |
+
1 6 4 0 0 0
|
| 41 |
+
1 2 4 0 0 0
|
| 42 |
+
2 13 1 0 0 0
|
| 43 |
+
2 3 4 0 0 0
|
| 44 |
+
3 4 4 0 0 0
|
| 45 |
+
4 5 4 0 0 0
|
| 46 |
+
5 6 4 0 0 0
|
| 47 |
+
13 19 2 0 0 0
|
| 48 |
+
13 18 1 0 0 0
|
| 49 |
+
16 17 2 0 0 0
|
| 50 |
+
17 7 1 0 0 0
|
| 51 |
+
7 12 4 0 0 0
|
| 52 |
+
7 8 4 0 0 0
|
| 53 |
+
8 9 4 0 0 0
|
| 54 |
+
9 14 1 0 0 0
|
| 55 |
+
9 10 4 0 0 0
|
| 56 |
+
10 20 1 0 0 0
|
| 57 |
+
10 11 4 0 0 0
|
| 58 |
+
11 15 1 0 0 0
|
| 59 |
+
11 12 4 0 0 0
|
| 60 |
+
3 21 1 0 0 0
|
| 61 |
+
4 22 1 0 0 0
|
| 62 |
+
5 23 1 0 0 0
|
| 63 |
+
6 24 1 0 0 0
|
| 64 |
+
8 25 1 0 0 0
|
| 65 |
+
12 26 1 0 0 0
|
| 66 |
+
14 27 1 0 0 0
|
| 67 |
+
14 28 1 0 0 0
|
| 68 |
+
14 29 1 0 0 0
|
| 69 |
+
15 30 1 0 0 0
|
| 70 |
+
15 31 1 0 0 0
|
| 71 |
+
15 32 1 0 0 0
|
| 72 |
+
18 33 1 0 0 0
|
| 73 |
+
20 34 1 0 0 0
|
| 74 |
+
M END
|
| 75 |
+
$$$$
|
1sri/1sri_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1sri/1sri_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tl9/1tl9_ligand.mol2
ADDED
|
@@ -0,0 +1,157 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1tl9_ligand
|
| 7 |
+
71 70 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C 37.3180 21.4640 37.1170 C.2 1 ACE 0.1751
|
| 14 |
+
2 O 37.2960 20.3850 36.5090 O.2 1 ACE -0.3972
|
| 15 |
+
3 CH3 38.5750 22.2710 37.1810 C.3 1 ACE 0.0258
|
| 16 |
+
4 N 36.2640 21.9710 37.7650 N.am 1 LEU -0.2658
|
| 17 |
+
5 CA 34.9630 21.3030 37.7850 C.3 1 LEU 0.1311
|
| 18 |
+
6 C 34.3090 21.3980 36.4170 C.2 1 LEU 0.2039
|
| 19 |
+
7 O 34.3570 22.4410 35.7560 O.2 1 LEU -0.3944
|
| 20 |
+
8 CB 34.0460 21.9010 38.8580 C.3 1 LEU -0.0101
|
| 21 |
+
9 CG 34.5150 21.8090 40.3170 C.3 1 LEU -0.0425
|
| 22 |
+
10 CD1 33.5760 22.6050 41.1970 C.3 1 LEU -0.0625
|
| 23 |
+
11 CD2 34.5980 20.3630 40.7980 C.3 1 LEU -0.0625
|
| 24 |
+
12 N 33.7890 20.2620 35.9670 N.am 1 LEU -0.2637
|
| 25 |
+
13 CA 33.1490 20.1560 34.6660 C.3 1 LEU 0.1311
|
| 26 |
+
14 C 31.6410 20.0940 34.8260 C.2 1 LEU 0.2020
|
| 27 |
+
15 O 31.1330 19.5310 35.7990 O.2 1 LEU -0.3945
|
| 28 |
+
16 CB 33.6580 18.9070 33.9270 C.3 1 LEU -0.0101
|
| 29 |
+
17 CG 35.1790 18.6790 33.8550 C.3 1 LEU -0.0425
|
| 30 |
+
18 CD1 35.4780 17.3340 33.2600 C.3 1 LEU -0.0625
|
| 31 |
+
19 CD2 35.8730 19.7860 33.0730 C.3 1 LEU -0.0625
|
| 32 |
+
20 N 30.9380 20.7050 33.8780 N.am 1 AR7 -0.2798
|
| 33 |
+
21 CA 29.4810 20.7220 33.8810 C.3 1 AR7 0.0652
|
| 34 |
+
22 C 28.8010 19.7290 32.7490 C.3 1 AR7 0.0671
|
| 35 |
+
23 O 27.6190 19.4090 32.4930 O.3 1 AR7 -0.3927
|
| 36 |
+
24 CB 28.9370 22.1390 33.7810 C.3 1 AR7 -0.0246
|
| 37 |
+
25 CG 28.7760 22.8230 35.1170 C.3 1 AR7 -0.0176
|
| 38 |
+
26 CD 28.0290 24.1320 34.9590 C.3 1 AR7 0.0626
|
| 39 |
+
27 NE 26.6650 23.9540 34.4680 N.pl3 1 AR7 -0.2723
|
| 40 |
+
28 CZ 25.5760 24.0550 35.2260 C.cat 1 AR7 0.2882
|
| 41 |
+
29 NH1 24.3790 23.8740 34.6860 N.pl3 1 AR7 -0.2849
|
| 42 |
+
30 NH2 25.6790 24.3290 36.5210 N.pl3 1 AR7 -0.2849
|
| 43 |
+
31 H1 38.3929 23.1879 37.7609 H 1 ACE 0.0467
|
| 44 |
+
32 H2 38.8914 22.5384 36.1620 H 1 ACE 0.0467
|
| 45 |
+
33 H3 39.3655 21.6805 37.6673 H 1 ACE 0.0467
|
| 46 |
+
34 H4 36.3689 22.8374 38.2532 H 1 LEU 0.1882
|
| 47 |
+
35 H5 35.1233 20.2409 38.0222 H 1 LEU 0.0800
|
| 48 |
+
36 H6 33.0770 21.3849 38.7894 H 1 LEU 0.0315
|
| 49 |
+
37 H7 33.9114 22.9667 38.6210 H 1 LEU 0.0315
|
| 50 |
+
38 H8 35.5201 22.2507 40.3858 H 1 LEU 0.0298
|
| 51 |
+
39 H9 33.9105 22.5403 42.2429 H 1 LEU 0.0232
|
| 52 |
+
40 H10 32.5584 22.1962 41.1115 H 1 LEU 0.0232
|
| 53 |
+
41 H11 33.5766 23.6572 40.8764 H 1 LEU 0.0232
|
| 54 |
+
42 H12 35.2837 19.7993 40.1483 H 1 LEU 0.0232
|
| 55 |
+
43 H13 33.5982 19.9060 40.7601 H 1 LEU 0.0232
|
| 56 |
+
44 H14 34.9721 20.3415 41.8322 H 1 LEU 0.0232
|
| 57 |
+
45 H15 33.8396 19.4479 36.5455 H 1 LEU 0.1883
|
| 58 |
+
46 H16 33.4046 21.0463 34.0727 H 1 LEU 0.0800
|
| 59 |
+
47 H17 33.2867 18.9647 32.8932 H 1 LEU 0.0315
|
| 60 |
+
48 H18 33.2192 18.0303 34.4259 H 1 LEU 0.0315
|
| 61 |
+
49 H19 35.5732 18.6934 34.8818 H 1 LEU 0.0298
|
| 62 |
+
50 H20 36.5672 17.1867 33.2156 H 1 LEU 0.0232
|
| 63 |
+
51 H21 35.0591 17.2810 32.2443 H 1 LEU 0.0232
|
| 64 |
+
52 H22 35.0269 16.5485 33.8841 H 1 LEU 0.0232
|
| 65 |
+
53 H23 35.6382 20.7593 33.5285 H 1 LEU 0.0232
|
| 66 |
+
54 H24 35.5214 19.7746 32.0308 H 1 LEU 0.0232
|
| 67 |
+
55 H25 36.9608 19.6239 33.0948 H 1 LEU 0.0232
|
| 68 |
+
56 H26 31.4252 21.1686 33.1379 H 1 AR7 0.1855
|
| 69 |
+
57 H27 29.1697 20.3317 34.8612 H 1 AR7 0.0579
|
| 70 |
+
58 H28 29.2904 18.7615 32.9345 H 1 AR7 0.0580
|
| 71 |
+
59 H29 29.1619 20.1460 31.7972 H 1 AR7 0.0580
|
| 72 |
+
60 H30 27.1221 20.1878 32.2716 H 1 AR7 0.2095
|
| 73 |
+
61 H31 27.9533 22.0995 33.2904 H 1 AR7 0.0289
|
| 74 |
+
62 H32 29.6292 22.7342 33.1674 H 1 AR7 0.0289
|
| 75 |
+
63 H33 29.7702 23.0232 35.5429 H 1 AR7 0.0300
|
| 76 |
+
64 H34 28.2126 22.1647 35.7947 H 1 AR7 0.0300
|
| 77 |
+
65 H35 28.5782 24.7655 34.2469 H 1 AR7 0.0689
|
| 78 |
+
66 H36 27.9869 24.6321 35.9378 H 1 AR7 0.0689
|
| 79 |
+
67 H37 26.5377 23.7360 33.4694 H 1 AR7 0.2642
|
| 80 |
+
68 H38 23.5338 23.9514 35.2695 H 1 AR7 0.2615
|
| 81 |
+
69 H39 24.2942 23.6560 33.6829 H 1 AR7 0.2615
|
| 82 |
+
70 H40 26.6068 24.4705 36.9453 H 1 AR7 0.2615
|
| 83 |
+
71 H41 24.8311 24.4001 37.1014 H 1 AR7 0.2615
|
| 84 |
+
@<TRIPOS>BOND
|
| 85 |
+
1 1 2 2
|
| 86 |
+
2 1 3 1
|
| 87 |
+
3 1 4 am
|
| 88 |
+
4 4 5 1
|
| 89 |
+
5 5 6 1
|
| 90 |
+
6 5 8 1
|
| 91 |
+
7 6 7 2
|
| 92 |
+
8 6 12 am
|
| 93 |
+
9 8 9 1
|
| 94 |
+
10 9 10 1
|
| 95 |
+
11 9 11 1
|
| 96 |
+
12 12 13 1
|
| 97 |
+
13 13 14 1
|
| 98 |
+
14 13 16 1
|
| 99 |
+
15 14 15 2
|
| 100 |
+
16 14 20 am
|
| 101 |
+
17 16 17 1
|
| 102 |
+
18 17 18 1
|
| 103 |
+
19 17 19 1
|
| 104 |
+
20 20 21 1
|
| 105 |
+
21 21 22 1
|
| 106 |
+
22 21 24 1
|
| 107 |
+
23 22 23 1
|
| 108 |
+
24 24 25 1
|
| 109 |
+
25 25 26 1
|
| 110 |
+
26 26 27 1
|
| 111 |
+
27 27 28 ar
|
| 112 |
+
28 28 29 ar
|
| 113 |
+
29 28 30 ar
|
| 114 |
+
30 3 31 1
|
| 115 |
+
31 3 32 1
|
| 116 |
+
32 3 33 1
|
| 117 |
+
33 4 34 1
|
| 118 |
+
34 5 35 1
|
| 119 |
+
35 8 36 1
|
| 120 |
+
36 8 37 1
|
| 121 |
+
37 9 38 1
|
| 122 |
+
38 10 39 1
|
| 123 |
+
39 10 40 1
|
| 124 |
+
40 10 41 1
|
| 125 |
+
41 11 42 1
|
| 126 |
+
42 11 43 1
|
| 127 |
+
43 11 44 1
|
| 128 |
+
44 12 45 1
|
| 129 |
+
45 13 46 1
|
| 130 |
+
46 16 47 1
|
| 131 |
+
47 16 48 1
|
| 132 |
+
48 17 49 1
|
| 133 |
+
49 18 50 1
|
| 134 |
+
50 18 51 1
|
| 135 |
+
51 18 52 1
|
| 136 |
+
52 19 53 1
|
| 137 |
+
53 19 54 1
|
| 138 |
+
54 19 55 1
|
| 139 |
+
55 20 56 1
|
| 140 |
+
56 21 57 1
|
| 141 |
+
57 22 58 1
|
| 142 |
+
58 22 59 1
|
| 143 |
+
59 23 60 1
|
| 144 |
+
60 24 61 1
|
| 145 |
+
61 24 62 1
|
| 146 |
+
62 25 63 1
|
| 147 |
+
63 25 64 1
|
| 148 |
+
64 26 65 1
|
| 149 |
+
65 26 66 1
|
| 150 |
+
66 27 67 1
|
| 151 |
+
67 29 68 1
|
| 152 |
+
68 29 69 1
|
| 153 |
+
69 30 70 1
|
| 154 |
+
70 30 71 1
|
| 155 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 156 |
+
1 ACE 1
|
| 157 |
+
|
1tl9/1tl9_ligand.sdf
ADDED
|
@@ -0,0 +1,145 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1tl9_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
70 69 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
37.3180 21.4640 37.1170 C 0 0 0 0 0
|
| 6 |
+
37.2960 20.3850 36.5090 O 0 0 0 0 0
|
| 7 |
+
38.5750 22.2710 37.1810 C 0 0 0 0 0
|
| 8 |
+
36.2640 21.9710 37.7650 N 0 0 0 0 0
|
| 9 |
+
34.9630 21.3030 37.7850 C 0 0 0 0 0
|
| 10 |
+
34.3090 21.3980 36.4170 C 0 0 0 0 0
|
| 11 |
+
34.3570 22.4410 35.7560 O 0 0 0 0 0
|
| 12 |
+
34.0460 21.9010 38.8580 C 0 0 0 0 0
|
| 13 |
+
34.5150 21.8090 40.3170 C 0 0 0 0 0
|
| 14 |
+
33.5760 22.6050 41.1970 C 0 0 0 0 0
|
| 15 |
+
34.5980 20.3630 40.7980 C 0 0 0 0 0
|
| 16 |
+
33.7890 20.2620 35.9670 N 0 0 0 0 0
|
| 17 |
+
33.1490 20.1560 34.6660 C 0 0 0 0 0
|
| 18 |
+
31.6410 20.0940 34.8260 C 0 0 0 0 0
|
| 19 |
+
31.1330 19.5310 35.7990 O 0 0 0 0 0
|
| 20 |
+
33.6580 18.9070 33.9270 C 0 0 0 0 0
|
| 21 |
+
35.1790 18.6790 33.8550 C 0 0 0 0 0
|
| 22 |
+
35.4780 17.3340 33.2600 C 0 0 0 0 0
|
| 23 |
+
35.8730 19.7860 33.0730 C 0 0 0 0 0
|
| 24 |
+
30.9380 20.7050 33.8780 N 0 0 0 0 0
|
| 25 |
+
29.4810 20.7220 33.8810 C 0 0 0 0 0
|
| 26 |
+
28.8010 19.7290 32.7490 C 0 0 0 0 0
|
| 27 |
+
27.6190 19.4090 32.4930 O 0 0 0 0 0
|
| 28 |
+
28.9370 22.1390 33.7810 C 0 0 0 0 0
|
| 29 |
+
28.7760 22.8230 35.1170 C 0 0 0 0 0
|
| 30 |
+
28.0290 24.1320 34.9590 C 0 0 0 0 0
|
| 31 |
+
26.6650 23.9540 34.4680 N 0 0 0 0 0
|
| 32 |
+
25.5760 24.0550 35.2260 C 0 0 0 0 0
|
| 33 |
+
24.3790 23.8740 34.6860 N 0 0 0 0 0
|
| 34 |
+
25.6790 24.3290 36.5210 N 0 0 0 0 0
|
| 35 |
+
39.3574 21.6848 37.6630 H 0 0 0 0 0
|
| 36 |
+
38.8874 22.5353 36.1707 H 0 0 0 0 0
|
| 37 |
+
38.3933 23.1791 37.7558 H 0 0 0 0 0
|
| 38 |
+
36.3710 22.8548 38.2629 H 0 0 0 0 0
|
| 39 |
+
35.1236 20.2536 38.0321 H 0 0 0 0 0
|
| 40 |
+
33.1210 21.3264 38.8089 H 0 0 0 0 0
|
| 41 |
+
33.9859 22.9661 38.6342 H 0 0 0 0 0
|
| 42 |
+
35.5202 22.2259 40.3788 H 0 0 0 0 0
|
| 43 |
+
33.5774 23.6474 40.8783 H 0 0 0 0 0
|
| 44 |
+
32.5681 22.1989 41.1114 H 0 0 0 0 0
|
| 45 |
+
33.9085 22.5401 42.2330 H 0 0 0 0 0
|
| 46 |
+
33.6138 19.9002 40.7253 H 0 0 0 0 0
|
| 47 |
+
35.3056 19.8146 40.1761 H 0 0 0 0 0
|
| 48 |
+
34.9337 20.3450 41.8349 H 0 0 0 0 0
|
| 49 |
+
33.8406 19.4316 36.5570 H 0 0 0 0 0
|
| 50 |
+
33.4006 21.0386 34.0779 H 0 0 0 0 0
|
| 51 |
+
33.3351 19.0311 32.8933 H 0 0 0 0 0
|
| 52 |
+
33.2649 18.0591 34.4879 H 0 0 0 0 0
|
| 53 |
+
35.5711 18.7038 34.8717 H 0 0 0 0 0
|
| 54 |
+
35.0305 16.5566 33.8792 H 0 0 0 0 0
|
| 55 |
+
35.0624 17.2828 32.2536 H 0 0 0 0 0
|
| 56 |
+
36.5575 17.1892 33.2165 H 0 0 0 0 0
|
| 57 |
+
35.4792 19.8132 32.0570 H 0 0 0 0 0
|
| 58 |
+
35.6898 20.7434 33.5608 H 0 0 0 0 0
|
| 59 |
+
36.9450 19.5911 33.0434 H 0 0 0 0 0
|
| 60 |
+
31.4350 21.1778 33.1231 H 0 0 0 0 0
|
| 61 |
+
29.1850 20.3129 34.8470 H 0 0 0 0 0
|
| 62 |
+
29.1632 18.7703 33.1201 H 0 0 0 0 0
|
| 63 |
+
29.0201 20.3115 31.8541 H 0 0 0 0 0
|
| 64 |
+
27.6072 18.7990 31.7518 H 0 0 0 0 0
|
| 65 |
+
27.9488 22.0773 33.3253 H 0 0 0 0 0
|
| 66 |
+
29.6517 22.7222 33.2003 H 0 0 0 0 0
|
| 67 |
+
29.7636 23.0274 35.5306 H 0 0 0 0 0
|
| 68 |
+
28.2095 22.1709 35.7818 H 0 0 0 0 0
|
| 69 |
+
28.5684 24.7366 34.2300 H 0 0 0 0 0
|
| 70 |
+
27.9702 24.6017 35.9408 H 0 0 0 0 0
|
| 71 |
+
26.5389 23.7381 33.4791 H 0 0 0 0 0
|
| 72 |
+
24.2950 23.6581 33.6927 H 0 0 0 0 0
|
| 73 |
+
24.8393 24.3994 37.0958 H 0 0 0 0 0
|
| 74 |
+
26.5978 24.4691 36.9411 H 0 0 0 0 0
|
| 75 |
+
1 2 2 0 0 0
|
| 76 |
+
1 3 1 0 0 0
|
| 77 |
+
1 4 1 0 0 0
|
| 78 |
+
4 5 1 0 0 0
|
| 79 |
+
5 6 1 0 0 0
|
| 80 |
+
5 8 1 0 0 0
|
| 81 |
+
6 7 2 0 0 0
|
| 82 |
+
6 12 1 0 0 0
|
| 83 |
+
8 9 1 0 0 0
|
| 84 |
+
9 10 1 0 0 0
|
| 85 |
+
9 11 1 0 0 0
|
| 86 |
+
12 13 1 0 0 0
|
| 87 |
+
13 14 1 0 0 0
|
| 88 |
+
13 16 1 0 0 0
|
| 89 |
+
14 15 2 0 0 0
|
| 90 |
+
14 20 1 0 0 0
|
| 91 |
+
16 17 1 0 0 0
|
| 92 |
+
17 18 1 0 0 0
|
| 93 |
+
17 19 1 0 0 0
|
| 94 |
+
20 21 1 0 0 0
|
| 95 |
+
21 22 1 0 0 0
|
| 96 |
+
21 24 1 0 0 0
|
| 97 |
+
22 23 1 0 0 0
|
| 98 |
+
24 25 1 0 0 0
|
| 99 |
+
25 26 1 0 0 0
|
| 100 |
+
26 27 1 0 0 0
|
| 101 |
+
27 28 1 0 0 0
|
| 102 |
+
28 29 2 0 0 0
|
| 103 |
+
28 30 1 0 0 0
|
| 104 |
+
3 31 1 0 0 0
|
| 105 |
+
3 32 1 0 0 0
|
| 106 |
+
3 33 1 0 0 0
|
| 107 |
+
4 34 1 0 0 0
|
| 108 |
+
5 35 1 0 0 0
|
| 109 |
+
8 36 1 0 0 0
|
| 110 |
+
8 37 1 0 0 0
|
| 111 |
+
9 38 1 0 0 0
|
| 112 |
+
10 39 1 0 0 0
|
| 113 |
+
10 40 1 0 0 0
|
| 114 |
+
10 41 1 0 0 0
|
| 115 |
+
11 42 1 0 0 0
|
| 116 |
+
11 43 1 0 0 0
|
| 117 |
+
11 44 1 0 0 0
|
| 118 |
+
12 45 1 0 0 0
|
| 119 |
+
13 46 1 0 0 0
|
| 120 |
+
16 47 1 0 0 0
|
| 121 |
+
16 48 1 0 0 0
|
| 122 |
+
17 49 1 0 0 0
|
| 123 |
+
18 50 1 0 0 0
|
| 124 |
+
18 51 1 0 0 0
|
| 125 |
+
18 52 1 0 0 0
|
| 126 |
+
19 53 1 0 0 0
|
| 127 |
+
19 54 1 0 0 0
|
| 128 |
+
19 55 1 0 0 0
|
| 129 |
+
20 56 1 0 0 0
|
| 130 |
+
21 57 1 0 0 0
|
| 131 |
+
22 58 1 0 0 0
|
| 132 |
+
22 59 1 0 0 0
|
| 133 |
+
23 60 1 0 0 0
|
| 134 |
+
24 61 1 0 0 0
|
| 135 |
+
24 62 1 0 0 0
|
| 136 |
+
25 63 1 0 0 0
|
| 137 |
+
25 64 1 0 0 0
|
| 138 |
+
26 65 1 0 0 0
|
| 139 |
+
26 66 1 0 0 0
|
| 140 |
+
27 67 1 0 0 0
|
| 141 |
+
29 68 1 0 0 0
|
| 142 |
+
30 69 1 0 0 0
|
| 143 |
+
30 70 1 0 0 0
|
| 144 |
+
M END
|
| 145 |
+
$$$$
|
1tl9/1tl9_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tl9/1tl9_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1xap/1xap_ligand.mol2
ADDED
|
@@ -0,0 +1,124 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
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|
|
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|
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|
|
|
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|
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|
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|
|
|
|
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|
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|
|
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|
|
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|
|
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|
|
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|
|
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|
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|
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|
|
|
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|
|
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|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1xap_ligand
|
| 7 |
+
53 55 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C 41.9000 20.3100 101.3100 C.3 1 TTB -0.0196
|
| 14 |
+
2 C2 42.5580 21.6170 100.8350 C.2 1 TTB 0.0030
|
| 15 |
+
3 C3 42.0980 22.9050 101.0410 C.2 1 TTB -0.0270
|
| 16 |
+
4 C4 40.8980 23.4660 101.7400 C.ar 1 TTB -0.0109
|
| 17 |
+
5 C5 40.4810 24.7890 101.3780 C.ar 1 TTB -0.0459
|
| 18 |
+
6 C6 39.3570 25.4000 101.9780 C.ar 1 TTB -0.0432
|
| 19 |
+
7 C7 38.5920 24.7080 102.9640 C.ar 1 TTB 0.0137
|
| 20 |
+
8 C8 37.3890 25.3380 103.5950 C.2 1 TTB 0.0650
|
| 21 |
+
9 O 37.0460 26.4750 103.2510 O.co2 1 TTB -0.5599
|
| 22 |
+
10 O1 36.7500 24.7070 104.4460 O.co2 1 TTB -0.5599
|
| 23 |
+
11 C9 39.0060 23.3980 103.3350 C.ar 1 TTB -0.0432
|
| 24 |
+
12 C10 40.1360 22.7910 102.7300 C.ar 1 TTB -0.0459
|
| 25 |
+
13 C11 43.8370 21.4640 100.0480 C.ar 1 TTB 0.0461
|
| 26 |
+
14 C12 44.8810 22.4150 100.1500 C.ar 1 TTB -0.0036
|
| 27 |
+
15 C13 46.0590 22.2660 99.4060 C.ar 1 TTB -0.0263
|
| 28 |
+
16 C14 46.2720 21.1570 98.5230 C.ar 1 TTB -0.0565
|
| 29 |
+
17 C15 45.2180 20.1710 98.4020 C.ar 1 TTB -0.0360
|
| 30 |
+
18 C16 44.0310 20.3570 99.1750 C.ar 1 TTB -0.0004
|
| 31 |
+
19 C17 45.3510 18.9280 97.4770 C.3 1 TTB -0.0348
|
| 32 |
+
20 C18 44.7910 17.6850 98.2070 C.3 1 TTB -0.0803
|
| 33 |
+
21 C19 44.5550 19.0970 96.1590 C.3 1 TTB -0.0803
|
| 34 |
+
22 C20 46.8350 18.6340 97.1030 C.3 1 TTB -0.0782
|
| 35 |
+
23 C21 47.6340 19.8930 96.6890 C.3 1 TTB -0.0884
|
| 36 |
+
24 C22 47.6100 21.0590 97.7340 C.3 1 TTB -0.0567
|
| 37 |
+
25 C23 47.8830 22.3810 96.9760 C.3 1 TTB -0.0939
|
| 38 |
+
26 C24 48.7720 20.8130 98.7170 C.3 1 TTB -0.0939
|
| 39 |
+
27 H1 40.9818 20.5438 101.8687 H 1 TTB 0.0425
|
| 40 |
+
28 H2 42.5974 19.7644 101.9626 H 1 TTB 0.0425
|
| 41 |
+
29 H3 41.6502 19.6873 100.4383 H 1 TTB 0.0425
|
| 42 |
+
30 H4 42.7407 23.6685 100.6052 H 1 TTB 0.0731
|
| 43 |
+
31 H5 41.0411 25.3334 100.6264 H 1 TTB 0.0661
|
| 44 |
+
32 H6 39.0730 26.4046 101.6863 H 1 TTB 0.0661
|
| 45 |
+
33 H7 38.4495 22.8561 104.0911 H 1 TTB 0.0661
|
| 46 |
+
34 H8 40.4243 21.7900 103.0299 H 1 TTB 0.0661
|
| 47 |
+
35 H9 44.7678 23.2671 100.8104 H 1 TTB 0.0868
|
| 48 |
+
36 H10 46.8363 23.0155 99.5015 H 1 TTB 0.0908
|
| 49 |
+
37 H11 43.2405 19.6198 99.0926 H 1 TTB 0.1064
|
| 50 |
+
38 H12 44.8838 16.8040 97.5549 H 1 TTB 0.0146
|
| 51 |
+
39 H13 43.7314 17.8499 98.4518 H 1 TTB 0.0146
|
| 52 |
+
40 H14 45.3595 17.5168 99.1335 H 1 TTB 0.0146
|
| 53 |
+
41 H15 44.9303 19.9758 95.6141 H 1 TTB 0.0146
|
| 54 |
+
42 H16 43.4886 19.2367 96.3900 H 1 TTB 0.0146
|
| 55 |
+
43 H17 44.6808 18.1986 95.5369 H 1 TTB 0.0146
|
| 56 |
+
44 H18 46.8472 17.9235 96.2634 H 1 TTB 0.0171
|
| 57 |
+
45 H19 47.3293 18.1802 97.9746 H 1 TTB 0.0171
|
| 58 |
+
46 H20 47.2131 20.2705 95.7454 H 1 TTB 0.0130
|
| 59 |
+
47 H21 48.6815 19.5969 96.5308 H 1 TTB 0.0130
|
| 60 |
+
48 H22 47.8721 23.2203 97.6870 H 1 TTB 0.0101
|
| 61 |
+
49 H23 47.1038 22.5350 96.2150 H 1 TTB 0.0101
|
| 62 |
+
50 H24 48.8671 22.3271 96.4875 H 1 TTB 0.0101
|
| 63 |
+
51 H25 48.5957 19.8762 99.2660 H 1 TTB 0.0101
|
| 64 |
+
52 H26 48.8333 21.6493 99.4290 H 1 TTB 0.0101
|
| 65 |
+
53 H27 49.7160 20.7379 98.1574 H 1 TTB 0.0101
|
| 66 |
+
@<TRIPOS>BOND
|
| 67 |
+
1 1 2 1
|
| 68 |
+
2 2 3 2
|
| 69 |
+
3 2 13 1
|
| 70 |
+
4 3 4 1
|
| 71 |
+
5 4 5 ar
|
| 72 |
+
6 4 12 ar
|
| 73 |
+
7 5 6 ar
|
| 74 |
+
8 6 7 ar
|
| 75 |
+
9 7 8 1
|
| 76 |
+
10 7 11 ar
|
| 77 |
+
11 8 9 ar
|
| 78 |
+
12 8 10 ar
|
| 79 |
+
13 11 12 ar
|
| 80 |
+
14 13 14 ar
|
| 81 |
+
15 13 18 ar
|
| 82 |
+
16 14 15 ar
|
| 83 |
+
17 15 16 ar
|
| 84 |
+
18 16 17 ar
|
| 85 |
+
19 16 24 1
|
| 86 |
+
20 17 18 ar
|
| 87 |
+
21 17 19 1
|
| 88 |
+
22 19 20 1
|
| 89 |
+
23 19 21 1
|
| 90 |
+
24 19 22 1
|
| 91 |
+
25 22 23 1
|
| 92 |
+
26 23 24 1
|
| 93 |
+
27 24 25 1
|
| 94 |
+
28 24 26 1
|
| 95 |
+
29 1 27 1
|
| 96 |
+
30 1 28 1
|
| 97 |
+
31 1 29 1
|
| 98 |
+
32 3 30 1
|
| 99 |
+
33 5 31 1
|
| 100 |
+
34 6 32 1
|
| 101 |
+
35 11 33 1
|
| 102 |
+
36 12 34 1
|
| 103 |
+
37 14 35 1
|
| 104 |
+
38 15 36 1
|
| 105 |
+
39 18 37 1
|
| 106 |
+
40 20 38 1
|
| 107 |
+
41 20 39 1
|
| 108 |
+
42 20 40 1
|
| 109 |
+
43 21 41 1
|
| 110 |
+
44 21 42 1
|
| 111 |
+
45 21 43 1
|
| 112 |
+
46 22 44 1
|
| 113 |
+
47 22 45 1
|
| 114 |
+
48 23 46 1
|
| 115 |
+
49 23 47 1
|
| 116 |
+
50 25 48 1
|
| 117 |
+
51 25 49 1
|
| 118 |
+
52 25 50 1
|
| 119 |
+
53 26 51 1
|
| 120 |
+
54 26 52 1
|
| 121 |
+
55 26 53 1
|
| 122 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 123 |
+
1 TTB 1
|
| 124 |
+
|
1xap/1xap_ligand.sdf
ADDED
|
@@ -0,0 +1,116 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1xap_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
54 56 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
41.9000 20.3100 101.3100 C 0 0 0 0 0
|
| 6 |
+
42.5580 21.6170 100.8350 C 0 0 0 0 0
|
| 7 |
+
42.0980 22.9050 101.0410 C 0 0 0 0 0
|
| 8 |
+
40.8980 23.4660 101.7400 C 0 0 0 0 0
|
| 9 |
+
40.4810 24.7890 101.3780 C 0 0 0 0 0
|
| 10 |
+
39.3570 25.4000 101.9780 C 0 0 0 0 0
|
| 11 |
+
38.5920 24.7080 102.9640 C 0 0 0 0 0
|
| 12 |
+
37.3890 25.3380 103.5950 C 0 0 0 0 0
|
| 13 |
+
37.0460 26.4750 103.2510 O 0 0 0 0 0
|
| 14 |
+
36.7500 24.7070 104.4460 O 0 0 0 0 0
|
| 15 |
+
39.0060 23.3980 103.3350 C 0 0 0 0 0
|
| 16 |
+
40.1360 22.7910 102.7300 C 0 0 0 0 0
|
| 17 |
+
43.8370 21.4640 100.0480 C 0 0 0 0 0
|
| 18 |
+
44.8810 22.4150 100.1500 C 0 0 0 0 0
|
| 19 |
+
46.0590 22.2660 99.4060 C 0 0 0 0 0
|
| 20 |
+
46.2720 21.1570 98.5230 C 0 0 0 0 0
|
| 21 |
+
45.2180 20.1710 98.4020 C 0 0 0 0 0
|
| 22 |
+
44.0310 20.3570 99.1750 C 0 0 0 0 0
|
| 23 |
+
45.3510 18.9280 97.4770 C 0 0 0 0 0
|
| 24 |
+
44.7910 17.6850 98.2070 C 0 0 0 0 0
|
| 25 |
+
44.5550 19.0970 96.1590 C 0 0 0 0 0
|
| 26 |
+
46.8350 18.6340 97.1030 C 0 0 0 0 0
|
| 27 |
+
47.6340 19.8930 96.6890 C 0 0 0 0 0
|
| 28 |
+
47.6100 21.0590 97.7340 C 0 0 0 0 0
|
| 29 |
+
47.8830 22.3810 96.9760 C 0 0 0 0 0
|
| 30 |
+
48.7720 20.8130 98.7170 C 0 0 0 0 0
|
| 31 |
+
41.8268 20.3159 102.3975 H 0 0 0 0 0
|
| 32 |
+
40.9026 20.2289 100.8779 H 0 0 0 0 0
|
| 33 |
+
42.5060 19.4624 100.9900 H 0 0 0 0 0
|
| 34 |
+
42.7413 23.6692 100.6048 H 0 0 0 0 0
|
| 35 |
+
41.0442 25.3364 100.6222 H 0 0 0 0 0
|
| 36 |
+
39.0714 26.4102 101.6847 H 0 0 0 0 0
|
| 37 |
+
37.1613 23.8505 104.5834 H 0 0 0 0 0
|
| 38 |
+
38.4464 22.8531 104.0953 H 0 0 0 0 0
|
| 39 |
+
40.4259 21.7844 103.0315 H 0 0 0 0 0
|
| 40 |
+
44.7672 23.2718 100.8141 H 0 0 0 0 0
|
| 41 |
+
46.8406 23.0196 99.5020 H 0 0 0 0 0
|
| 42 |
+
43.2362 19.6157 99.0922 H 0 0 0 0 0
|
| 43 |
+
45.3551 17.5195 99.1249 H 0 0 0 0 0
|
| 44 |
+
43.7410 17.8497 98.4490 H 0 0 0 0 0
|
| 45 |
+
44.8835 16.8128 97.5598 H 0 0 0 0 0
|
| 46 |
+
43.4991 19.2389 96.3894 H 0 0 0 0 0
|
| 47 |
+
44.9302 19.9659 95.6183 H 0 0 0 0 0
|
| 48 |
+
44.6775 18.2047 95.5451 H 0 0 0 0 0
|
| 49 |
+
46.8276 17.9573 96.2485 H 0 0 0 0 0
|
| 50 |
+
47.3176 18.2182 97.9875 H 0 0 0 0 0
|
| 51 |
+
47.1731 20.2749 95.7780 H 0 0 0 0 0
|
| 52 |
+
48.6743 19.5862 96.5810 H 0 0 0 0 0
|
| 53 |
+
47.0692 22.5720 96.2765 H 0 0 0 0 0
|
| 54 |
+
47.9493 23.2012 97.6909 H 0 0 0 0 0
|
| 55 |
+
48.8220 22.2974 96.4289 H 0 0 0 0 0
|
| 56 |
+
48.8279 21.6394 99.4256 H 0 0 0 0 0
|
| 57 |
+
48.5992 19.8815 99.2561 H 0 0 0 0 0
|
| 58 |
+
49.7076 20.7448 98.1619 H 0 0 0 0 0
|
| 59 |
+
1 2 1 0 0 0
|
| 60 |
+
2 3 2 0 0 0
|
| 61 |
+
2 13 1 0 0 0
|
| 62 |
+
3 4 1 0 0 0
|
| 63 |
+
4 5 4 0 0 0
|
| 64 |
+
4 12 4 0 0 0
|
| 65 |
+
5 6 4 0 0 0
|
| 66 |
+
6 7 4 0 0 0
|
| 67 |
+
7 8 1 0 0 0
|
| 68 |
+
7 11 4 0 0 0
|
| 69 |
+
8 9 2 0 0 0
|
| 70 |
+
8 10 1 0 0 0
|
| 71 |
+
11 12 4 0 0 0
|
| 72 |
+
13 14 4 0 0 0
|
| 73 |
+
13 18 4 0 0 0
|
| 74 |
+
14 15 4 0 0 0
|
| 75 |
+
15 16 4 0 0 0
|
| 76 |
+
16 17 4 0 0 0
|
| 77 |
+
16 24 1 0 0 0
|
| 78 |
+
17 18 4 0 0 0
|
| 79 |
+
17 19 1 0 0 0
|
| 80 |
+
19 20 1 0 0 0
|
| 81 |
+
19 21 1 0 0 0
|
| 82 |
+
19 22 1 0 0 0
|
| 83 |
+
22 23 1 0 0 0
|
| 84 |
+
23 24 1 0 0 0
|
| 85 |
+
24 25 1 0 0 0
|
| 86 |
+
24 26 1 0 0 0
|
| 87 |
+
1 27 1 0 0 0
|
| 88 |
+
1 28 1 0 0 0
|
| 89 |
+
1 29 1 0 0 0
|
| 90 |
+
3 30 1 0 0 0
|
| 91 |
+
5 31 1 0 0 0
|
| 92 |
+
6 32 1 0 0 0
|
| 93 |
+
10 33 1 0 0 0
|
| 94 |
+
11 34 1 0 0 0
|
| 95 |
+
12 35 1 0 0 0
|
| 96 |
+
14 36 1 0 0 0
|
| 97 |
+
15 37 1 0 0 0
|
| 98 |
+
18 38 1 0 0 0
|
| 99 |
+
20 39 1 0 0 0
|
| 100 |
+
20 40 1 0 0 0
|
| 101 |
+
20 41 1 0 0 0
|
| 102 |
+
21 42 1 0 0 0
|
| 103 |
+
21 43 1 0 0 0
|
| 104 |
+
21 44 1 0 0 0
|
| 105 |
+
22 45 1 0 0 0
|
| 106 |
+
22 46 1 0 0 0
|
| 107 |
+
23 47 1 0 0 0
|
| 108 |
+
23 48 1 0 0 0
|
| 109 |
+
25 49 1 0 0 0
|
| 110 |
+
25 50 1 0 0 0
|
| 111 |
+
25 51 1 0 0 0
|
| 112 |
+
26 52 1 0 0 0
|
| 113 |
+
26 53 1 0 0 0
|
| 114 |
+
26 54 1 0 0 0
|
| 115 |
+
M END
|
| 116 |
+
$$$$
|
1xap/1xap_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1xap/1xap_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1y3a/1y3a_ligand.mol2
ADDED
|
@@ -0,0 +1,435 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1y3a_ligand
|
| 7 |
+
208 211 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 36.3940 -14.5560 -2.2170 N.4 1 SER 0.2396
|
| 14 |
+
2 CA 36.0000 -15.5870 -1.2150 C.3 1 SER 0.0885
|
| 15 |
+
3 C 34.7340 -15.1690 -0.4700 C.2 1 SER 0.2290
|
| 16 |
+
4 O 34.1920 -15.9440 0.3210 O.2 1 SER -0.3906
|
| 17 |
+
5 CB 37.1360 -15.8200 -0.2150 C.3 1 SER 0.1041
|
| 18 |
+
6 OG 36.8250 -16.8760 0.6820 O.3 1 SER -0.3870
|
| 19 |
+
7 N 34.2810 -13.9400 -0.7110 N.am 1 ARG -0.2609
|
| 20 |
+
8 CA 33.0600 -13.4310 -0.0880 C.3 1 ARG 0.1312
|
| 21 |
+
9 C 31.9970 -13.2340 -1.1640 C.2 1 ARG 0.2039
|
| 22 |
+
10 O 32.3110 -12.8580 -2.2940 O.2 1 ARG -0.3944
|
| 23 |
+
11 CB 33.3080 -12.1030 0.6240 C.3 1 ARG -0.0092
|
| 24 |
+
12 CG 34.1630 -12.1950 1.8740 C.3 1 ARG -0.0156
|
| 25 |
+
13 CD 33.9420 -10.9740 2.7530 C.3 1 ARG 0.0627
|
| 26 |
+
14 NE 33.7920 -9.7630 1.9490 N.pl3 1 ARG -0.2723
|
| 27 |
+
15 CZ 33.3870 -8.5860 2.4220 C.cat 1 ARG 0.2882
|
| 28 |
+
16 NH1 33.0870 -8.4480 3.7100 N.pl3 1 ARG -0.2849
|
| 29 |
+
17 NH2 33.2680 -7.5470 1.6010 N.pl3 1 ARG -0.2849
|
| 30 |
+
18 N 30.7390 -13.4860 -0.8140 N.am 1 VAL -0.2635
|
| 31 |
+
19 CA 29.6540 -13.3480 -1.7800 C.3 1 VAL 0.1333
|
| 32 |
+
20 C 28.3220 -12.9430 -1.1370 C.2 1 VAL 0.2042
|
| 33 |
+
21 O 28.1510 -13.0440 0.0760 O.2 1 VAL -0.3944
|
| 34 |
+
22 CB 29.4330 -14.6790 -2.5460 C.3 1 VAL -0.0063
|
| 35 |
+
23 CG1 28.5580 -14.4350 -3.7510 C.3 1 VAL -0.0584
|
| 36 |
+
24 CG2 30.7620 -15.2760 -2.9770 C.3 1 VAL -0.0584
|
| 37 |
+
25 N 27.3860 -12.4790 -1.9630 N.am 1 THR -0.2613
|
| 38 |
+
26 CA 26.0590 -12.0910 -1.4890 C.3 1 THR 0.1565
|
| 39 |
+
27 C 25.3300 -13.3750 -1.1330 C.2 1 THR 0.2066
|
| 40 |
+
28 O 25.8520 -14.4620 -1.3770 O.2 1 THR -0.3943
|
| 41 |
+
29 CB 25.2440 -11.3760 -2.5820 C.3 1 THR 0.0924
|
| 42 |
+
30 OG1 25.1960 -12.1940 -3.7580 O.3 1 THR -0.3874
|
| 43 |
+
31 CG2 25.8610 -10.0390 -2.9190 C.3 1 THR -0.0346
|
| 44 |
+
32 N 24.1340 -13.2660 -0.5600 N.am 1 TRP -0.2626
|
| 45 |
+
33 CA 23.3930 -14.4730 -0.2210 C.3 1 TRP 0.1352
|
| 46 |
+
34 C 22.7240 -15.0430 -1.4610 C.2 1 TRP 0.2053
|
| 47 |
+
35 O 22.4350 -16.2320 -1.5210 O.2 1 TRP -0.3942
|
| 48 |
+
36 CB 22.3520 -14.2170 0.8850 C.3 1 TRP 0.0042
|
| 49 |
+
37 CG 21.2460 -13.2390 0.5740 C.2 1 TRP -0.0418
|
| 50 |
+
38 CD1 21.0690 -12.0030 1.1270 C.2 1 TRP 0.0167
|
| 51 |
+
39 CD2 20.1370 -13.4430 -0.3070 C.ar 1 TRP -0.0214
|
| 52 |
+
40 NE1 19.9200 -11.4280 0.6510 N.pl3 1 TRP -0.2890
|
| 53 |
+
41 CE2 19.3270 -12.2900 -0.2320 C.ar 1 TRP 0.0603
|
| 54 |
+
42 CE3 19.7480 -14.4880 -1.1540 C.ar 1 TRP -0.0747
|
| 55 |
+
43 CZ2 18.1510 -12.1530 -0.9720 C.ar 1 TRP -0.0443
|
| 56 |
+
44 CZ3 18.5830 -14.3520 -1.8900 C.ar 1 TRP -0.0792
|
| 57 |
+
45 CH2 17.7980 -13.1920 -1.7950 C.ar 1 TRP -0.0768
|
| 58 |
+
46 N 22.4870 -14.1910 -2.4540 N.am 1 TYR -0.2620
|
| 59 |
+
47 CA 21.8640 -14.6320 -3.6890 C.3 1 TYR 0.1390
|
| 60 |
+
48 C 22.7920 -15.5500 -4.4610 C.2 1 TYR 0.2058
|
| 61 |
+
49 O 22.3820 -16.6250 -4.8790 O.2 1 TYR -0.3942
|
| 62 |
+
50 CB 21.5000 -13.4510 -4.5830 C.3 1 TYR 0.0163
|
| 63 |
+
51 CG 20.9440 -13.8830 -5.9280 C.ar 1 TYR -0.0493
|
| 64 |
+
52 CD1 19.6300 -14.3330 -6.0480 C.ar 1 TYR -0.0685
|
| 65 |
+
53 CD2 21.7480 -13.8890 -7.0700 C.ar 1 TYR -0.0685
|
| 66 |
+
54 CE1 19.1290 -14.7800 -7.2670 C.ar 1 TYR -0.0398
|
| 67 |
+
55 CE2 21.2580 -14.3340 -8.2940 C.ar 1 TYR -0.0398
|
| 68 |
+
56 CZ 19.9460 -14.7800 -8.3870 C.ar 1 TYR 0.0805
|
| 69 |
+
57 OH 19.4520 -15.2410 -9.5920 O.3 1 TYR -0.3376
|
| 70 |
+
58 N 24.0380 -15.1280 -4.6650 N.am 1 ASP -0.2620
|
| 71 |
+
59 CA 24.9910 -15.9550 -5.4050 C.3 1 ASP 0.1423
|
| 72 |
+
60 C 25.3120 -17.2270 -4.6290 C.2 1 ASP 0.2057
|
| 73 |
+
61 O 25.6350 -18.2540 -5.2140 O.2 1 ASP -0.3943
|
| 74 |
+
62 CB 26.2820 -15.1830 -5.6970 C.3 1 ASP 0.0406
|
| 75 |
+
63 CG 26.0690 -14.0070 -6.6370 C.2 1 ASP 0.0393
|
| 76 |
+
64 OD1 25.4710 -14.2000 -7.7230 O.co2 1 ASP -0.5688
|
| 77 |
+
65 OD2 26.5130 -12.8900 -6.2890 O.co2 1 ASP -0.5688
|
| 78 |
+
66 N 25.2140 -17.1450 -3.3070 N.am 1 PHE -0.2618
|
| 79 |
+
67 CA 25.4630 -18.2820 -2.4290 C.3 1 PHE 0.1404
|
| 80 |
+
68 C 24.4440 -19.3970 -2.6620 C.2 1 PHE 0.2060
|
| 81 |
+
69 O 24.7930 -20.5750 -2.6470 O.2 1 PHE -0.3942
|
| 82 |
+
70 CB 25.3970 -17.8270 -0.9730 C.3 1 PHE 0.0214
|
| 83 |
+
71 CG 25.2870 -18.9480 0.0100 C.ar 1 PHE -0.0386
|
| 84 |
+
72 CD1 26.3170 -19.8680 0.1560 C.ar 1 PHE -0.0601
|
| 85 |
+
73 CD2 24.1540 -19.0800 0.7970 C.ar 1 PHE -0.0601
|
| 86 |
+
74 CE1 26.2190 -20.9040 1.0770 C.ar 1 PHE -0.0686
|
| 87 |
+
75 CE2 24.0450 -20.1070 1.7160 C.ar 1 PHE -0.0686
|
| 88 |
+
76 CZ 25.0780 -21.0220 1.8590 C.ar 1 PHE -0.0687
|
| 89 |
+
77 N 23.1850 -19.0180 -2.8670 N.am 1 LEU -0.2636
|
| 90 |
+
78 CA 22.1140 -19.9830 -3.1080 C.3 1 LEU 0.1312
|
| 91 |
+
79 C 22.1100 -20.4330 -4.5720 C.2 1 LEU 0.2039
|
| 92 |
+
80 O 21.7820 -21.5760 -4.8820 O.2 1 LEU -0.3944
|
| 93 |
+
81 CB 20.7500 -19.3660 -2.7730 C.3 1 LEU -0.0101
|
| 94 |
+
82 CG 20.4930 -18.7390 -1.3980 C.3 1 LEU -0.0425
|
| 95 |
+
83 CD1 19.1010 -18.1320 -1.3900 C.3 1 LEU -0.0625
|
| 96 |
+
84 CD2 20.6190 -19.7730 -0.2960 C.3 1 LEU -0.0625
|
| 97 |
+
85 N 22.4770 -19.5210 -5.4650 N.am 1 MET -0.2637
|
| 98 |
+
86 CA 22.5140 -19.7940 -6.8970 C.3 1 MET 0.1317
|
| 99 |
+
87 C 23.6650 -20.7220 -7.2790 C.2 1 MET 0.2039
|
| 100 |
+
88 O 23.8590 -21.0300 -8.4550 O.2 1 MET -0.3944
|
| 101 |
+
89 CB 22.6450 -18.4760 -7.6670 C.3 1 MET -0.0034
|
| 102 |
+
90 CG 21.5540 -18.2400 -8.6910 C.3 1 MET -0.0024
|
| 103 |
+
91 SD 19.9040 -18.4140 -7.9850 S.3 1 MET -0.1639
|
| 104 |
+
92 CE 19.3310 -19.8880 -8.8180 C.3 1 MET -0.0181
|
| 105 |
+
93 N 24.4270 -21.1630 -6.2830 N.am 1 GLU -0.2636
|
| 106 |
+
94 CA 25.5590 -22.0530 -6.5190 C.3 1 GLU 0.1324
|
| 107 |
+
95 C 25.1470 -23.4840 -6.8350 C.2 1 GLU 0.2035
|
| 108 |
+
96 O 24.2730 -24.0610 -6.1790 O.2 1 GLU -0.3944
|
| 109 |
+
97 CB 26.4930 -22.0560 -5.3140 C.3 1 GLU -0.0008
|
| 110 |
+
98 CG 27.1710 -20.7330 -5.0790 C.3 1 GLU 0.0044
|
| 111 |
+
99 CD 28.2810 -20.8360 -4.0680 C.2 1 GLU 0.0350
|
| 112 |
+
100 OE1 28.0070 -21.2660 -2.9250 O.co2 1 GLU -0.5690
|
| 113 |
+
101 OE2 29.4270 -20.4890 -4.4240 O.co2 1 GLU -0.5690
|
| 114 |
+
102 N 25.8020 -24.0580 -7.8380 N.am 1 ASP -0.2679
|
| 115 |
+
103 CA 25.5130 -25.4180 -8.2620 C.3 1 ASP 0.1057
|
| 116 |
+
104 C 26.6320 -26.3600 -7.8200 C.2 1 ASP 0.0618
|
| 117 |
+
105 O 26.4810 -27.1130 -6.8550 O.co2 1 ASP -0.5665
|
| 118 |
+
106 CB 25.3560 -25.4540 -9.7850 C.3 1 ASP 0.0351
|
| 119 |
+
107 CG 24.7890 -26.7670 -10.2830 C.2 1 ASP 0.0387
|
| 120 |
+
108 OD1 25.4050 -27.8230 -10.0180 O.co2 1 ASP -0.5688
|
| 121 |
+
109 OD2 23.7270 -26.7410 -10.9430 O.co2 1 ASP -0.5688
|
| 122 |
+
110 OXT 27.7100 -26.3870 -8.4190 O.co2 1 ASP -0.5665
|
| 123 |
+
111 H1 37.2302 -14.8539 -2.6946 H 1 SER 0.2016
|
| 124 |
+
112 H2 36.5686 -13.6810 -1.7480 H 1 SER 0.2016
|
| 125 |
+
113 H3 35.6497 -14.4359 -2.8860 H 1 SER 0.2016
|
| 126 |
+
114 H4 35.7991 -16.5293 -1.7458 H 1 SER 0.1122
|
| 127 |
+
115 H5 37.3012 -14.8976 0.3610 H 1 SER 0.0640
|
| 128 |
+
116 H6 38.0522 -16.0768 -0.7669 H 1 SER 0.0640
|
| 129 |
+
117 H7 36.0364 -16.6579 1.1649 H 1 SER 0.2099
|
| 130 |
+
118 H8 34.7905 -13.3484 -1.3359 H 1 ARG 0.1884
|
| 131 |
+
119 H9 32.7019 -14.1668 0.6471 H 1 ARG 0.0800
|
| 132 |
+
120 H10 32.3328 -11.6809 0.9081 H 1 ARG 0.0313
|
| 133 |
+
121 H11 33.8090 -11.4253 -0.0828 H 1 ARG 0.0313
|
| 134 |
+
122 H12 35.2233 -12.2480 1.5858 H 1 ARG 0.0301
|
| 135 |
+
123 H13 33.8898 -13.1008 2.4352 H 1 ARG 0.0301
|
| 136 |
+
124 H14 34.8053 -10.8542 3.4241 H 1 ARG 0.0689
|
| 137 |
+
125 H15 33.0307 -11.1227 3.3508 H 1 ARG 0.0689
|
| 138 |
+
126 H16 34.0154 -9.8242 0.9454 H 1 ARG 0.2642
|
| 139 |
+
127 H17 32.7742 -7.5355 4.0710 H 1 ARG 0.2615
|
| 140 |
+
128 H18 33.1674 -9.2536 4.3467 H 1 ARG 0.2615
|
| 141 |
+
129 H19 33.4995 -7.6503 0.6027 H 1 ARG 0.2615
|
| 142 |
+
130 H20 32.9443 -6.6388 1.9633 H 1 ARG 0.2615
|
| 143 |
+
131 H21 30.5343 -13.7733 0.1217 H 1 VAL 0.1883
|
| 144 |
+
132 H22 29.9416 -12.5677 -2.5000 H 1 VAL 0.0802
|
| 145 |
+
133 H23 28.9271 -15.3915 -1.8779 H 1 VAL 0.0343
|
| 146 |
+
134 H24 28.4045 -15.3814 -4.2903 H 1 VAL 0.0234
|
| 147 |
+
135 H25 29.0458 -13.7083 -4.4173 H 1 VAL 0.0234
|
| 148 |
+
136 H26 27.5859 -14.0376 -3.4239 H 1 VAL 0.0234
|
| 149 |
+
137 H27 31.3906 -15.4493 -2.0911 H 1 VAL 0.0234
|
| 150 |
+
138 H28 31.2728 -14.5800 -3.6586 H 1 VAL 0.0234
|
| 151 |
+
139 H29 30.5848 -16.2310 -3.4933 H 1 VAL 0.0234
|
| 152 |
+
140 H30 27.5974 -12.3935 -2.9366 H 1 THR 0.1884
|
| 153 |
+
141 H31 26.1517 -11.4381 -0.6086 H 1 THR 0.0826
|
| 154 |
+
142 H32 24.2202 -11.2133 -2.2142 H 1 THR 0.0639
|
| 155 |
+
143 H33 26.0794 -12.3477 -4.0717 H 1 THR 0.2101
|
| 156 |
+
144 H34 25.2640 -9.5462 -3.7005 H 1 THR 0.0257
|
| 157 |
+
145 H35 26.8879 -10.1903 -3.2830 H 1 THR 0.0257
|
| 158 |
+
146 H36 25.8803 -9.4068 -2.0191 H 1 THR 0.0257
|
| 159 |
+
147 H37 23.7480 -12.3645 -0.3642 H 1 TRP 0.1884
|
| 160 |
+
148 H38 24.1104 -15.2169 0.1559 H 1 TRP 0.0815
|
| 161 |
+
149 H39 22.8908 -13.8388 1.7663 H 1 TRP 0.0397
|
| 162 |
+
150 H40 21.8827 -15.1817 1.1282 H 1 TRP 0.0397
|
| 163 |
+
151 H41 21.7450 -11.5401 1.8444 H 1 TRP 0.0795
|
| 164 |
+
152 H42 19.5611 -10.4992 0.9144 H 1 TRP 0.2216
|
| 165 |
+
153 H43 20.3481 -15.3873 -1.2321 H 1 TRP 0.0540
|
| 166 |
+
154 H44 17.5406 -11.2602 -0.8990 H 1 TRP 0.0541
|
| 167 |
+
155 H45 18.2722 -15.1539 -2.5499 H 1 TRP 0.0510
|
| 168 |
+
156 H46 16.8922 -13.1157 -2.3855 H 1 TRP 0.0530
|
| 169 |
+
157 H47 22.7423 -13.2299 -2.3483 H 1 TYR 0.1885
|
| 170 |
+
158 H48 20.9456 -15.1822 -3.4366 H 1 TYR 0.0821
|
| 171 |
+
159 H49 22.4035 -12.8472 -4.7534 H 1 TYR 0.0453
|
| 172 |
+
160 H50 20.7427 -12.8409 -4.0689 H 1 TYR 0.0453
|
| 173 |
+
161 H51 18.9866 -14.3348 -5.1756 H 1 TYR 0.0530
|
| 174 |
+
162 H52 22.7722 -13.5407 -7.0016 H 1 TYR 0.0530
|
| 175 |
+
163 H53 18.1045 -15.1266 -7.3404 H 1 TYR 0.0525
|
| 176 |
+
164 H54 21.8966 -14.3326 -9.1699 H 1 TYR 0.0525
|
| 177 |
+
165 H55 18.5462 -15.5051 -9.4814 H 1 TYR 0.2458
|
| 178 |
+
166 H56 24.3248 -14.2384 -4.3095 H 1 ASP 0.1884
|
| 179 |
+
167 H57 24.5310 -16.2373 -6.3635 H 1 ASP 0.0819
|
| 180 |
+
168 H58 27.0067 -15.8719 -6.1555 H 1 ASP 0.0478
|
| 181 |
+
169 H59 26.6867 -14.8040 -4.7470 H 1 ASP 0.0478
|
| 182 |
+
170 H60 24.9594 -16.2688 -2.8977 H 1 PHE 0.1885
|
| 183 |
+
171 H61 26.4692 -18.6746 -2.6372 H 1 PHE 0.0823
|
| 184 |
+
172 H62 24.5191 -17.1751 -0.8538 H 1 PHE 0.0474
|
| 185 |
+
173 H63 26.3103 -17.2572 -0.7469 H 1 PHE 0.0474
|
| 186 |
+
174 H64 27.2075 -19.7770 -0.4554 H 1 PHE 0.0557
|
| 187 |
+
175 H65 23.3428 -18.3688 0.6906 H 1 PHE 0.0557
|
| 188 |
+
176 H66 27.0291 -21.6162 1.1843 H 1 PHE 0.0599
|
| 189 |
+
177 H67 23.1526 -20.1973 2.3247 H 1 PHE 0.0599
|
| 190 |
+
178 H68 24.9944 -21.8273 2.5798 H 1 PHE 0.0559
|
| 191 |
+
179 H69 22.9648 -18.0426 -2.8558 H 1 LEU 0.1883
|
| 192 |
+
180 H70 22.2786 -20.8599 -2.4646 H 1 LEU 0.0800
|
| 193 |
+
181 H71 20.0041 -20.1646 -2.8989 H 1 LEU 0.0315
|
| 194 |
+
182 H72 20.5707 -18.5761 -3.5173 H 1 LEU 0.0315
|
| 195 |
+
183 H73 21.2339 -17.9450 -1.2228 H 1 LEU 0.0298
|
| 196 |
+
184 H74 18.9045 -17.6783 -0.4074 H 1 LEU 0.0232
|
| 197 |
+
185 H75 18.3570 -18.9181 -1.5863 H 1 LEU 0.0232
|
| 198 |
+
186 H76 19.0332 -17.3598 -2.1705 H 1 LEU 0.0232
|
| 199 |
+
187 H77 21.6306 -20.2048 -0.3123 H 1 LEU 0.0232
|
| 200 |
+
188 H78 19.8776 -20.5700 -0.4544 H 1 LEU 0.0232
|
| 201 |
+
189 H79 20.4404 -19.2943 0.6781 H 1 LEU 0.0232
|
| 202 |
+
190 H80 22.7383 -18.6111 -5.1427 H 1 MET 0.1883
|
| 203 |
+
191 H81 21.5688 -20.2797 -7.1810 H 1 MET 0.0800
|
| 204 |
+
192 H82 23.6130 -18.4772 -8.1894 H 1 MET 0.0320
|
| 205 |
+
193 H83 22.6208 -17.6495 -6.9415 H 1 MET 0.0320
|
| 206 |
+
194 H84 21.6691 -18.9704 -9.5054 H 1 MET 0.0378
|
| 207 |
+
195 H85 21.6609 -17.2220 -9.0937 H 1 MET 0.0378
|
| 208 |
+
196 H86 18.3112 -20.1264 -8.4815 H 1 MET 0.0340
|
| 209 |
+
197 H87 20.0011 -20.7274 -8.5805 H 1 MET 0.0340
|
| 210 |
+
198 H88 19.3280 -19.7174 -9.9047 H 1 MET 0.0340
|
| 211 |
+
199 H89 24.2190 -20.8773 -5.3475 H 1 GLU 0.1883
|
| 212 |
+
200 H90 26.1124 -21.6632 -7.3861 H 1 GLU 0.0801
|
| 213 |
+
201 H91 27.2672 -22.8206 -5.4750 H 1 GLU 0.0330
|
| 214 |
+
202 H92 25.9065 -22.3108 -4.4190 H 1 GLU 0.0330
|
| 215 |
+
203 H93 26.4247 -20.0122 -4.7137 H 1 GLU 0.0433
|
| 216 |
+
204 H94 27.5907 -20.3757 -6.0309 H 1 GLU 0.0433
|
| 217 |
+
205 H95 26.5130 -23.5406 -8.3142 H 1 ASP 0.1876
|
| 218 |
+
206 H96 24.5708 -25.7448 -7.7978 H 1 ASP 0.0745
|
| 219 |
+
207 H97 26.3436 -25.3004 -10.2444 H 1 ASP 0.0471
|
| 220 |
+
208 H98 24.6799 -24.6411 -10.0885 H 1 ASP 0.0471
|
| 221 |
+
@<TRIPOS>BOND
|
| 222 |
+
1 1 2 1
|
| 223 |
+
2 2 3 1
|
| 224 |
+
3 2 5 1
|
| 225 |
+
4 3 4 2
|
| 226 |
+
5 3 7 am
|
| 227 |
+
6 5 6 1
|
| 228 |
+
7 7 8 1
|
| 229 |
+
8 8 9 1
|
| 230 |
+
9 8 11 1
|
| 231 |
+
10 9 10 2
|
| 232 |
+
11 9 18 am
|
| 233 |
+
12 11 12 1
|
| 234 |
+
13 12 13 1
|
| 235 |
+
14 13 14 1
|
| 236 |
+
15 14 15 ar
|
| 237 |
+
16 15 16 ar
|
| 238 |
+
17 15 17 ar
|
| 239 |
+
18 18 19 1
|
| 240 |
+
19 19 20 1
|
| 241 |
+
20 19 22 1
|
| 242 |
+
21 20 21 2
|
| 243 |
+
22 20 25 am
|
| 244 |
+
23 22 23 1
|
| 245 |
+
24 22 24 1
|
| 246 |
+
25 25 26 1
|
| 247 |
+
26 26 27 1
|
| 248 |
+
27 26 29 1
|
| 249 |
+
28 27 28 2
|
| 250 |
+
29 27 32 am
|
| 251 |
+
30 29 30 1
|
| 252 |
+
31 29 31 1
|
| 253 |
+
32 32 33 1
|
| 254 |
+
33 33 34 1
|
| 255 |
+
34 33 36 1
|
| 256 |
+
35 34 35 2
|
| 257 |
+
36 34 46 am
|
| 258 |
+
37 36 37 1
|
| 259 |
+
38 37 38 2
|
| 260 |
+
39 37 39 1
|
| 261 |
+
40 38 40 1
|
| 262 |
+
41 39 41 ar
|
| 263 |
+
42 39 42 ar
|
| 264 |
+
43 40 41 1
|
| 265 |
+
44 41 43 ar
|
| 266 |
+
45 42 44 ar
|
| 267 |
+
46 43 45 ar
|
| 268 |
+
47 44 45 ar
|
| 269 |
+
48 46 47 1
|
| 270 |
+
49 47 48 1
|
| 271 |
+
50 47 50 1
|
| 272 |
+
51 48 49 2
|
| 273 |
+
52 48 58 am
|
| 274 |
+
53 50 51 1
|
| 275 |
+
54 51 52 ar
|
| 276 |
+
55 51 53 ar
|
| 277 |
+
56 52 54 ar
|
| 278 |
+
57 53 55 ar
|
| 279 |
+
58 54 56 ar
|
| 280 |
+
59 55 56 ar
|
| 281 |
+
60 56 57 1
|
| 282 |
+
61 58 59 1
|
| 283 |
+
62 59 60 1
|
| 284 |
+
63 59 62 1
|
| 285 |
+
64 60 61 2
|
| 286 |
+
65 60 66 am
|
| 287 |
+
66 62 63 1
|
| 288 |
+
67 63 64 ar
|
| 289 |
+
68 63 65 ar
|
| 290 |
+
69 66 67 1
|
| 291 |
+
70 67 68 1
|
| 292 |
+
71 67 70 1
|
| 293 |
+
72 68 69 2
|
| 294 |
+
73 68 77 am
|
| 295 |
+
74 70 71 1
|
| 296 |
+
75 71 72 ar
|
| 297 |
+
76 71 73 ar
|
| 298 |
+
77 72 74 ar
|
| 299 |
+
78 73 75 ar
|
| 300 |
+
79 74 76 ar
|
| 301 |
+
80 75 76 ar
|
| 302 |
+
81 77 78 1
|
| 303 |
+
82 78 79 1
|
| 304 |
+
83 78 81 1
|
| 305 |
+
84 79 80 2
|
| 306 |
+
85 79 85 am
|
| 307 |
+
86 81 82 1
|
| 308 |
+
87 82 83 1
|
| 309 |
+
88 82 84 1
|
| 310 |
+
89 85 86 1
|
| 311 |
+
90 86 87 1
|
| 312 |
+
91 86 89 1
|
| 313 |
+
92 87 88 2
|
| 314 |
+
93 87 93 am
|
| 315 |
+
94 89 90 1
|
| 316 |
+
95 90 91 1
|
| 317 |
+
96 91 92 1
|
| 318 |
+
97 93 94 1
|
| 319 |
+
98 94 95 1
|
| 320 |
+
99 94 97 1
|
| 321 |
+
100 95 96 2
|
| 322 |
+
101 95 102 am
|
| 323 |
+
102 97 98 1
|
| 324 |
+
103 98 99 1
|
| 325 |
+
104 99 100 ar
|
| 326 |
+
105 99 101 ar
|
| 327 |
+
106 102 103 1
|
| 328 |
+
107 103 104 1
|
| 329 |
+
108 103 106 1
|
| 330 |
+
109 104 105 ar
|
| 331 |
+
110 104 110 ar
|
| 332 |
+
111 106 107 1
|
| 333 |
+
112 107 108 ar
|
| 334 |
+
113 107 109 ar
|
| 335 |
+
114 1 111 1
|
| 336 |
+
115 1 112 1
|
| 337 |
+
116 1 113 1
|
| 338 |
+
117 2 114 1
|
| 339 |
+
118 5 115 1
|
| 340 |
+
119 5 116 1
|
| 341 |
+
120 6 117 1
|
| 342 |
+
121 7 118 1
|
| 343 |
+
122 8 119 1
|
| 344 |
+
123 11 120 1
|
| 345 |
+
124 11 121 1
|
| 346 |
+
125 12 122 1
|
| 347 |
+
126 12 123 1
|
| 348 |
+
127 13 124 1
|
| 349 |
+
128 13 125 1
|
| 350 |
+
129 14 126 1
|
| 351 |
+
130 16 127 1
|
| 352 |
+
131 16 128 1
|
| 353 |
+
132 17 129 1
|
| 354 |
+
133 17 130 1
|
| 355 |
+
134 18 131 1
|
| 356 |
+
135 19 132 1
|
| 357 |
+
136 22 133 1
|
| 358 |
+
137 23 134 1
|
| 359 |
+
138 23 135 1
|
| 360 |
+
139 23 136 1
|
| 361 |
+
140 24 137 1
|
| 362 |
+
141 24 138 1
|
| 363 |
+
142 24 139 1
|
| 364 |
+
143 25 140 1
|
| 365 |
+
144 26 141 1
|
| 366 |
+
145 29 142 1
|
| 367 |
+
146 30 143 1
|
| 368 |
+
147 31 144 1
|
| 369 |
+
148 31 145 1
|
| 370 |
+
149 31 146 1
|
| 371 |
+
150 32 147 1
|
| 372 |
+
151 33 148 1
|
| 373 |
+
152 36 149 1
|
| 374 |
+
153 36 150 1
|
| 375 |
+
154 38 151 1
|
| 376 |
+
155 40 152 1
|
| 377 |
+
156 42 153 1
|
| 378 |
+
157 43 154 1
|
| 379 |
+
158 44 155 1
|
| 380 |
+
159 45 156 1
|
| 381 |
+
160 46 157 1
|
| 382 |
+
161 47 158 1
|
| 383 |
+
162 50 159 1
|
| 384 |
+
163 50 160 1
|
| 385 |
+
164 52 161 1
|
| 386 |
+
165 53 162 1
|
| 387 |
+
166 54 163 1
|
| 388 |
+
167 55 164 1
|
| 389 |
+
168 57 165 1
|
| 390 |
+
169 58 166 1
|
| 391 |
+
170 59 167 1
|
| 392 |
+
171 62 168 1
|
| 393 |
+
172 62 169 1
|
| 394 |
+
173 66 170 1
|
| 395 |
+
174 67 171 1
|
| 396 |
+
175 70 172 1
|
| 397 |
+
176 70 173 1
|
| 398 |
+
177 72 174 1
|
| 399 |
+
178 73 175 1
|
| 400 |
+
179 74 176 1
|
| 401 |
+
180 75 177 1
|
| 402 |
+
181 76 178 1
|
| 403 |
+
182 77 179 1
|
| 404 |
+
183 78 180 1
|
| 405 |
+
184 81 181 1
|
| 406 |
+
185 81 182 1
|
| 407 |
+
186 82 183 1
|
| 408 |
+
187 83 184 1
|
| 409 |
+
188 83 185 1
|
| 410 |
+
189 83 186 1
|
| 411 |
+
190 84 187 1
|
| 412 |
+
191 84 188 1
|
| 413 |
+
192 84 189 1
|
| 414 |
+
193 85 190 1
|
| 415 |
+
194 86 191 1
|
| 416 |
+
195 89 192 1
|
| 417 |
+
196 89 193 1
|
| 418 |
+
197 90 194 1
|
| 419 |
+
198 90 195 1
|
| 420 |
+
199 92 196 1
|
| 421 |
+
200 92 197 1
|
| 422 |
+
201 92 198 1
|
| 423 |
+
202 93 199 1
|
| 424 |
+
203 94 200 1
|
| 425 |
+
204 97 201 1
|
| 426 |
+
205 97 202 1
|
| 427 |
+
206 98 203 1
|
| 428 |
+
207 98 204 1
|
| 429 |
+
208 102 205 1
|
| 430 |
+
209 103 206 1
|
| 431 |
+
210 106 207 1
|
| 432 |
+
211 106 208 1
|
| 433 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 434 |
+
1 SER 1
|
| 435 |
+
|
1y3a/1y3a_ligand.sdf
ADDED
|
@@ -0,0 +1,429 @@
|
|
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|
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|
|
|
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|
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|
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|
|
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|
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|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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| 1 |
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1y3a_ligand
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20.1356 -15.1758 -10.2628 H 0 0 0 0 0
|
| 168 |
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24.3305 -14.2206 -4.3024 H 0 0 0 0 0
|
| 169 |
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24.5285 -16.2252 -6.3543 H 0 0 0 0 0
|
| 170 |
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26.9794 -15.8700 -6.1763 H 0 0 0 0 0
|
| 171 |
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26.6557 -14.7898 -4.7515 H 0 0 0 0 0
|
| 172 |
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25.2173 -15.1236 -7.7876 H 0 0 0 0 0
|
| 173 |
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24.9543 -16.2513 -2.8895 H 0 0 0 0 0
|
| 174 |
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26.4550 -18.6743 -2.6530 H 0 0 0 0 0
|
| 175 |
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24.5020 -17.2142 -0.8660 H 0 0 0 0 0
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| 176 |
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26.3251 -17.2977 -0.7573 H 0 0 0 0 0
|
| 177 |
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27.2124 -19.7765 -0.4588 H 0 0 0 0 0
|
| 178 |
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23.3383 -18.3649 0.6900 H 0 0 0 0 0
|
| 179 |
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27.0336 -21.6201 1.1848 H 0 0 0 0 0
|
| 180 |
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23.1477 -20.1978 2.3281 H 0 0 0 0 0
|
| 181 |
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24.9939 -21.8318 2.5838 H 0 0 0 0 0
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| 182 |
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22.9604 -18.0231 -2.8556 H 0 0 0 0 0
|
| 183 |
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22.2924 -20.8453 -2.4656 H 0 0 0 0 0
|
| 184 |
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20.0581 -20.2071 -2.8168 H 0 0 0 0 0
|
| 185 |
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20.6555 -18.5324 -3.4689 H 0 0 0 0 0
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| 186 |
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21.2383 -17.9654 -1.2133 H 0 0 0 0 0
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| 187 |
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19.0351 -17.3671 -2.1638 H 0 0 0 0 0
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| 188 |
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| 190 |
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| 191 |
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| 192 |
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| 193 |
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22.7435 -18.5930 -5.1362 H 0 0 0 0 0
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| 194 |
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21.5832 -20.2970 -7.1592 H 0 0 0 0 0
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| 195 |
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23.5901 -18.5141 -8.2088 H 0 0 0 0 0
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| 196 |
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22.5782 -17.6700 -6.9362 H 0 0 0 0 0
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| 197 |
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| 198 |
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21.6561 -17.2214 -9.0653 H 0 0 0 0 0
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| 200 |
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19.9958 -20.7189 -8.5819 H 0 0 0 0 0
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| 201 |
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18.3205 -20.1231 -8.4837 H 0 0 0 0 0
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| 202 |
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24.2148 -20.8716 -5.3288 H 0 0 0 0 0
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| 203 |
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26.0710 -21.6610 -7.3978 H 0 0 0 0 0
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| 204 |
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27.2716 -22.7947 -5.5040 H 0 0 0 0 0
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| 205 |
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25.8911 -22.2776 -4.4327 H 0 0 0 0 0
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| 206 |
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26.4275 -20.0336 -4.6968 H 0 0 0 0 0
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| 207 |
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27.6016 -20.3997 -6.0232 H 0 0 0 0 0
|
| 208 |
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27.0701 -21.4699 -2.8771 H 0 0 0 0 0
|
| 209 |
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26.5272 -23.5302 -8.3237 H 0 0 0 0 0
|
| 210 |
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24.5839 -25.7495 -7.7984 H 0 0 0 0 0
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| 211 |
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26.3445 -25.3273 -10.2265 H 0 0 0 0 0
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| 212 |
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24.6639 -24.6613 -10.0690 H 0 0 0 0 0
|
| 213 |
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26.1891 -27.6146 -9.5049 H 0 0 0 0 0
|
| 214 |
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27.6890 -25.7556 -9.1418 H 0 0 0 0 0
|
| 215 |
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1 2 1 0 0 0
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| 216 |
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| 217 |
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2 5 1 0 0 0
|
| 218 |
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3 4 2 0 0 0
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| 219 |
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| 220 |
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5 6 1 0 0 0
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| 221 |
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7 8 1 0 0 0
|
| 222 |
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8 9 1 0 0 0
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| 223 |
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8 11 1 0 0 0
|
| 224 |
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9 10 2 0 0 0
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| 225 |
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9 18 1 0 0 0
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| 226 |
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11 12 1 0 0 0
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| 227 |
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| 228 |
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| 229 |
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14 15 1 0 0 0
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| 230 |
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15 16 1 0 0 0
|
| 231 |
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| 232 |
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18 19 1 0 0 0
|
| 233 |
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19 20 1 0 0 0
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| 234 |
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| 235 |
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20 21 2 0 0 0
|
| 236 |
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20 25 1 0 0 0
|
| 237 |
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22 23 1 0 0 0
|
| 238 |
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22 24 1 0 0 0
|
| 239 |
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25 26 1 0 0 0
|
| 240 |
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26 27 1 0 0 0
|
| 241 |
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|
| 242 |
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27 28 2 0 0 0
|
| 243 |
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27 32 1 0 0 0
|
| 244 |
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29 30 1 0 0 0
|
| 245 |
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29 31 1 0 0 0
|
| 246 |
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32 33 1 0 0 0
|
| 247 |
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33 34 1 0 0 0
|
| 248 |
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33 36 1 0 0 0
|
| 249 |
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|
| 250 |
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34 46 1 0 0 0
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| 251 |
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36 37 1 0 0 0
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| 252 |
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| 253 |
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| 262 |
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| 263 |
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47 48 1 0 0 0
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| 264 |
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| 265 |
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| 266 |
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67 70 1 0 0 0
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| 300 |
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| 304 |
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86 87 1 0 0 0
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| 305 |
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| 306 |
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| 308 |
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| 318 |
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| 319 |
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102103 1 0 0 0
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| 321 |
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| 322 |
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103106 1 0 0 0
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| 323 |
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104105 2 0 0 0
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| 324 |
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104110 1 0 0 0
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| 325 |
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106107 1 0 0 0
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| 326 |
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107108 1 0 0 0
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107109 2 0 0 0
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1112 1 0 0 0
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| 330 |
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1113 1 0 0 0
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| 333 |
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8119 1 0 0 0
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| 343 |
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24138 1 0 0 0
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| 356 |
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26140 1 0 0 0
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| 358 |
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29141 1 0 0 0
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| 359 |
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30142 1 0 0 0
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| 360 |
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31143 1 0 0 0
|
| 361 |
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31144 1 0 0 0
|
| 362 |
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31145 1 0 0 0
|
| 363 |
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32146 1 0 0 0
|
| 364 |
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33147 1 0 0 0
|
| 365 |
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36148 1 0 0 0
|
| 366 |
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36149 1 0 0 0
|
| 367 |
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38150 1 0 0 0
|
| 368 |
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42151 1 0 0 0
|
| 369 |
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43152 1 0 0 0
|
| 370 |
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44153 1 0 0 0
|
| 371 |
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45154 1 0 0 0
|
| 372 |
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46155 1 0 0 0
|
| 373 |
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47156 1 0 0 0
|
| 374 |
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50157 1 0 0 0
|
| 375 |
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50158 1 0 0 0
|
| 376 |
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52159 1 0 0 0
|
| 377 |
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53160 1 0 0 0
|
| 378 |
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54161 1 0 0 0
|
| 379 |
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55162 1 0 0 0
|
| 380 |
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57163 1 0 0 0
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| 381 |
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58164 1 0 0 0
|
| 382 |
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59165 1 0 0 0
|
| 383 |
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62166 1 0 0 0
|
| 384 |
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62167 1 0 0 0
|
| 385 |
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64168 1 0 0 0
|
| 386 |
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66169 1 0 0 0
|
| 387 |
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67170 1 0 0 0
|
| 388 |
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70171 1 0 0 0
|
| 389 |
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70172 1 0 0 0
|
| 390 |
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72173 1 0 0 0
|
| 391 |
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73174 1 0 0 0
|
| 392 |
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74175 1 0 0 0
|
| 393 |
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75176 1 0 0 0
|
| 394 |
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76177 1 0 0 0
|
| 395 |
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77178 1 0 0 0
|
| 396 |
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78179 1 0 0 0
|
| 397 |
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81180 1 0 0 0
|
| 398 |
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81181 1 0 0 0
|
| 399 |
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82182 1 0 0 0
|
| 400 |
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83183 1 0 0 0
|
| 401 |
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83184 1 0 0 0
|
| 402 |
+
83185 1 0 0 0
|
| 403 |
+
84186 1 0 0 0
|
| 404 |
+
84187 1 0 0 0
|
| 405 |
+
84188 1 0 0 0
|
| 406 |
+
85189 1 0 0 0
|
| 407 |
+
86190 1 0 0 0
|
| 408 |
+
89191 1 0 0 0
|
| 409 |
+
89192 1 0 0 0
|
| 410 |
+
90193 1 0 0 0
|
| 411 |
+
90194 1 0 0 0
|
| 412 |
+
92195 1 0 0 0
|
| 413 |
+
92196 1 0 0 0
|
| 414 |
+
92197 1 0 0 0
|
| 415 |
+
93198 1 0 0 0
|
| 416 |
+
94199 1 0 0 0
|
| 417 |
+
97200 1 0 0 0
|
| 418 |
+
97201 1 0 0 0
|
| 419 |
+
98202 1 0 0 0
|
| 420 |
+
98203 1 0 0 0
|
| 421 |
+
100204 1 0 0 0
|
| 422 |
+
102205 1 0 0 0
|
| 423 |
+
103206 1 0 0 0
|
| 424 |
+
106207 1 0 0 0
|
| 425 |
+
106208 1 0 0 0
|
| 426 |
+
108209 1 0 0 0
|
| 427 |
+
110210 1 0 0 0
|
| 428 |
+
M END
|
| 429 |
+
$$$$
|
1y3a/1y3a_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
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See raw diff
|
|
|
1y3a/1y3a_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|