Add batch 26
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1g35/1g35_ligand.mol2 +190 -0
- 1g35/1g35_ligand.sdf +180 -0
- 1g35/1g35_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1g35/1g35_protein_processed_fix.pdb +0 -0
- 1h08/1h08_ligand.mol2 +126 -0
- 1h08/1h08_ligand.sdf +116 -0
- 1h08/1h08_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1h08/1h08_protein_processed_fix.pdb +0 -0
- 1ikw/1ikw_ligand.mol2 +78 -0
- 1ikw/1ikw_ligand.sdf +68 -0
- 1ikw/1ikw_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ikw/1ikw_protein_processed_fix.pdb +0 -0
- 1o4m/1o4m_ligand.mol2 +33 -0
- 1o4m/1o4m_ligand.sdf +27 -0
- 1o4m/1o4m_protein_esmfold_aligned_tr_fix.pdb +850 -0
- 1o4m/1o4m_protein_processed_fix.pdb +0 -0
- 1om9/1om9_ligand.mol2 +309 -0
- 1om9/1om9_ligand.sdf +307 -0
- 1om9/1om9_protein_esmfold_aligned_tr_fix.pdb +1116 -0
- 1om9/1om9_protein_processed_fix.pdb +0 -0
- 1s26/1s26_ligand.mol2 +108 -0
- 1s26/1s26_ligand.sdf +106 -0
- 1s26/1s26_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1s26/1s26_protein_processed_fix.pdb +0 -0
- 1t7d/1t7d_ligand.mol2 +194 -0
- 1t7d/1t7d_ligand.sdf +186 -0
- 1t7d/1t7d_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1t7d/1t7d_protein_processed_fix.pdb +0 -0
- 1w3l/1w3l_ligand.mol2 +146 -0
- 1w3l/1w3l_ligand.sdf +136 -0
- 1w3l/1w3l_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1w3l/1w3l_protein_processed_fix.pdb +0 -0
- 1xbc/1xbc_ligand.mol2 +147 -0
- 1xbc/1xbc_ligand.sdf +137 -0
- 1xbc/1xbc_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1xbc/1xbc_protein_processed_fix.pdb +0 -0
- 1xn2/1xn2_ligand.mol2 +388 -0
- 1xn2/1xn2_ligand.sdf +380 -0
- 1xn2/1xn2_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1xn2/1xn2_protein_processed_fix.pdb +0 -0
- 1ykr/1ykr_ligand.mol2 +107 -0
- 1ykr/1ykr_ligand.sdf +97 -0
- 1ykr/1ykr_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ykr/1ykr_protein_processed_fix.pdb +0 -0
- 2aod/2aod_ligand.mol2 +267 -0
- 2aod/2aod_ligand.sdf +255 -0
- 2aod/2aod_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2aod/2aod_protein_processed_fix.pdb +0 -0
- 2cgu/2cgu_ligand.mol2 +90 -0
- 2cgu/2cgu_ligand.sdf +84 -0
1g35/1g35_ligand.mol2
ADDED
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@@ -0,0 +1,190 @@
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1g35_ligand
|
| 7 |
+
85 89 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N01 11.5940 23.9220 6.1630 N.am 1 AHF -0.2034
|
| 14 |
+
2 S02 11.9410 22.2880 6.4770 S.o2 1 AHF 0.1247
|
| 15 |
+
3 N03 13.6100 22.4220 6.2590 N.am 1 AHF -0.2017
|
| 16 |
+
4 C04 14.0230 22.3010 4.8410 C.3 1 AHF 0.1003
|
| 17 |
+
5 C05 14.1580 23.7760 4.2980 C.3 1 AHF 0.1054
|
| 18 |
+
6 C06 13.1870 24.8630 4.8690 C.3 1 AHF 0.1054
|
| 19 |
+
7 C07 11.6810 24.6340 4.8560 C.3 1 AHF 0.1000
|
| 20 |
+
8 C08 10.3120 24.2390 6.7270 C.3 1 AHF 0.0619
|
| 21 |
+
9 C09 9.7360 25.4500 7.3510 C.ar 1 AHF -0.0310
|
| 22 |
+
10 C10 8.3410 25.7480 7.1780 C.ar 1 AHF -0.0652
|
| 23 |
+
11 C11 7.7670 26.9120 7.7710 C.ar 1 AHF -0.0646
|
| 24 |
+
12 C12 8.6140 27.8160 8.5670 C.ar 1 AHF -0.0245
|
| 25 |
+
13 C13 10.0490 27.5180 8.7510 C.ar 1 AHF -0.0646
|
| 26 |
+
14 C14 10.6010 26.3260 8.1350 C.ar 1 AHF -0.0652
|
| 27 |
+
15 O15 11.3080 21.4690 5.4610 O.2 1 AHF -0.1349
|
| 28 |
+
16 O16 15.0160 20.4680 3.5760 O.3 1 AHF -0.3160
|
| 29 |
+
17 C17 15.9550 19.4950 3.2610 C.ar 1 AHF 0.0912
|
| 30 |
+
18 C18 16.1570 19.1200 1.8770 C.ar 1 AHF -0.0331
|
| 31 |
+
19 C19 17.1490 18.0940 1.5230 C.ar 1 AHF -0.0706
|
| 32 |
+
20 C20 17.9430 17.4410 2.5640 C.ar 1 AHF -0.0729
|
| 33 |
+
21 C21 17.7530 17.8010 3.9510 C.ar 1 AHF -0.0706
|
| 34 |
+
22 C22 16.7620 18.8250 4.3050 C.ar 1 AHF -0.0331
|
| 35 |
+
23 C23 14.5080 22.8020 7.4110 C.3 1 AHF 0.0673
|
| 36 |
+
24 C24 15.4130 21.9020 8.1780 C.ar 1 AHF -0.0194
|
| 37 |
+
25 C25 14.8810 20.9530 9.1430 C.ar 1 AHF -0.0526
|
| 38 |
+
26 C26 15.8050 20.0760 9.9020 C.ar 1 AHF -0.0471
|
| 39 |
+
27 C27 17.2700 20.1600 9.6870 C.ar 1 AHF 0.0549
|
| 40 |
+
28 C28 17.7940 21.1320 8.6980 C.ar 1 AHF -0.0471
|
| 41 |
+
29 C29 16.8630 21.9900 7.9570 C.ar 1 AHF -0.0526
|
| 42 |
+
30 O30 15.4240 24.3250 4.5120 O.3 1 AHF -0.3872
|
| 43 |
+
31 O31 13.4210 26.0160 4.1760 O.3 1 AHF -0.3872
|
| 44 |
+
32 C32 11.1270 23.8230 3.6070 C.3 1 AHF 0.0929
|
| 45 |
+
33 O33 9.7070 23.7250 3.7470 O.3 1 AHF -0.3160
|
| 46 |
+
34 C34 8.7690 24.4600 3.1760 C.ar 1 AHF 0.0912
|
| 47 |
+
35 C35 9.0910 25.5560 2.2410 C.ar 1 AHF -0.0331
|
| 48 |
+
36 C36 8.0400 26.3370 1.6340 C.ar 1 AHF -0.0706
|
| 49 |
+
37 C37 6.6590 26.0340 1.9530 C.ar 1 AHF -0.0729
|
| 50 |
+
38 C38 6.3380 24.9610 2.8700 C.ar 1 AHF -0.0706
|
| 51 |
+
39 C39 7.3950 24.1770 3.4790 C.ar 1 AHF -0.0331
|
| 52 |
+
40 O40 11.7370 22.0060 7.8330 O.2 1 AHF -0.1349
|
| 53 |
+
41 C41 15.3360 21.4790 4.6100 C.3 1 AHF 0.0929
|
| 54 |
+
42 C42 18.1060 19.3720 10.3740 C.2 1 AHF 0.2578
|
| 55 |
+
43 O43 17.7020 18.8050 11.5520 O.3 1 AHF -0.2818
|
| 56 |
+
44 O44 19.3410 19.1480 9.9160 O.2 1 AHF -0.3602
|
| 57 |
+
45 C45 18.5400 18.0000 12.2860 C.3 1 AHF 0.0645
|
| 58 |
+
46 C46 8.1470 28.8530 9.1110 C.3 1 AHF 0.0751
|
| 59 |
+
47 O47 7.6480 29.6750 8.1760 O.3 1 AHF -0.3836
|
| 60 |
+
48 H1 13.2190 21.7910 4.2902 H 1 AHF 0.0570
|
| 61 |
+
49 H2 13.9828 23.7118 3.2140 H 1 AHF 0.0640
|
| 62 |
+
50 H3 13.4704 25.0110 5.9215 H 1 AHF 0.0640
|
| 63 |
+
51 H4 11.1391 25.5905 4.8933 H 1 AHF 0.0570
|
| 64 |
+
52 H5 10.1883 23.4744 7.5081 H 1 AHF 0.0628
|
| 65 |
+
53 H6 9.6183 24.0326 5.8987 H 1 AHF 0.0628
|
| 66 |
+
54 H7 7.7186 25.0820 6.5913 H 1 AHF 0.0540
|
| 67 |
+
55 H8 6.7136 27.1295 7.6363 H 1 AHF 0.0540
|
| 68 |
+
56 H9 10.6787 28.1784 9.3361 H 1 AHF 0.0540
|
| 69 |
+
57 H10 11.6513 26.0870 8.2565 H 1 AHF 0.0540
|
| 70 |
+
58 H11 15.5740 19.5980 1.0981 H 1 AHF 0.0542
|
| 71 |
+
59 H12 17.2929 17.8197 0.4842 H 1 AHF 0.0589
|
| 72 |
+
60 H13 18.6739 16.6870 2.2951 H 1 AHF 0.0523
|
| 73 |
+
61 H14 18.3385 17.3180 4.7250 H 1 AHF 0.0589
|
| 74 |
+
62 H15 16.6195 19.0939 5.3454 H 1 AHF 0.0542
|
| 75 |
+
63 H16 13.8338 23.2347 8.1648 H 1 AHF 0.0652
|
| 76 |
+
64 H17 15.1641 23.5890 7.0109 H 1 AHF 0.0652
|
| 77 |
+
65 H18 13.8115 20.8869 9.3071 H 1 AHF 0.0571
|
| 78 |
+
66 H19 15.4065 19.3680 10.6196 H 1 AHF 0.0655
|
| 79 |
+
67 H20 18.8611 21.2085 8.5230 H 1 AHF 0.0655
|
| 80 |
+
68 H21 17.2507 22.6999 7.2353 H 1 AHF 0.0571
|
| 81 |
+
69 H22 15.4469 25.2096 4.1664 H 1 AHF 0.2100
|
| 82 |
+
70 H23 14.3260 26.2785 4.2967 H 1 AHF 0.2100
|
| 83 |
+
71 H24 11.5716 22.8171 3.5864 H 1 AHF 0.0634
|
| 84 |
+
72 H25 11.3759 24.3531 2.6758 H 1 AHF 0.0634
|
| 85 |
+
73 H26 10.1265 25.7763 2.0081 H 1 AHF 0.0542
|
| 86 |
+
74 H27 8.2806 27.1407 0.9476 H 1 AHF 0.0589
|
| 87 |
+
75 H28 5.8620 26.6142 1.5023 H 1 AHF 0.0523
|
| 88 |
+
76 H29 5.3021 24.7424 3.1027 H 1 AHF 0.0589
|
| 89 |
+
77 H30 7.1467 23.3751 4.1649 H 1 AHF 0.0542
|
| 90 |
+
78 H31 15.6454 20.9851 5.5429 H 1 AHF 0.0634
|
| 91 |
+
79 H32 16.1427 22.1398 4.2599 H 1 AHF 0.0634
|
| 92 |
+
80 H33 18.0170 17.6534 13.1895 H 1 AHF 0.0575
|
| 93 |
+
81 H34 19.4348 18.5701 12.5763 H 1 AHF 0.0575
|
| 94 |
+
82 H35 18.8388 17.1322 11.6797 H 1 AHF 0.0575
|
| 95 |
+
83 H36 8.9484 29.3692 9.6599 H 1 AHF 0.0708
|
| 96 |
+
84 H37 7.3473 28.5689 9.8109 H 1 AHF 0.0708
|
| 97 |
+
85 H38 7.2985 30.4532 8.5940 H 1 AHF 0.2124
|
| 98 |
+
@<TRIPOS>BOND
|
| 99 |
+
1 1 8 1
|
| 100 |
+
2 1 7 1
|
| 101 |
+
3 1 2 am
|
| 102 |
+
4 2 40 2
|
| 103 |
+
5 2 15 2
|
| 104 |
+
6 2 3 am
|
| 105 |
+
7 3 23 1
|
| 106 |
+
8 3 4 1
|
| 107 |
+
9 4 41 1
|
| 108 |
+
10 4 5 1
|
| 109 |
+
11 5 30 1
|
| 110 |
+
12 5 6 1
|
| 111 |
+
13 6 31 1
|
| 112 |
+
14 6 7 1
|
| 113 |
+
15 7 32 1
|
| 114 |
+
16 32 33 1
|
| 115 |
+
17 33 34 1
|
| 116 |
+
18 34 39 ar
|
| 117 |
+
19 34 35 ar
|
| 118 |
+
20 35 36 ar
|
| 119 |
+
21 36 37 ar
|
| 120 |
+
22 37 38 ar
|
| 121 |
+
23 38 39 ar
|
| 122 |
+
24 41 16 1
|
| 123 |
+
25 16 17 1
|
| 124 |
+
26 17 22 ar
|
| 125 |
+
27 17 18 ar
|
| 126 |
+
28 18 19 ar
|
| 127 |
+
29 19 20 ar
|
| 128 |
+
30 20 21 ar
|
| 129 |
+
31 21 22 ar
|
| 130 |
+
32 23 24 1
|
| 131 |
+
33 24 29 ar
|
| 132 |
+
34 24 25 ar
|
| 133 |
+
35 25 26 ar
|
| 134 |
+
36 26 27 ar
|
| 135 |
+
37 27 42 1
|
| 136 |
+
38 27 28 ar
|
| 137 |
+
39 28 29 ar
|
| 138 |
+
40 42 44 2
|
| 139 |
+
41 42 43 1
|
| 140 |
+
42 43 45 1
|
| 141 |
+
43 8 9 1
|
| 142 |
+
44 9 14 ar
|
| 143 |
+
45 9 10 ar
|
| 144 |
+
46 10 11 ar
|
| 145 |
+
47 11 12 ar
|
| 146 |
+
48 12 46 1
|
| 147 |
+
49 12 13 ar
|
| 148 |
+
50 13 14 ar
|
| 149 |
+
51 46 47 1
|
| 150 |
+
52 4 48 1
|
| 151 |
+
53 5 49 1
|
| 152 |
+
54 6 50 1
|
| 153 |
+
55 7 51 1
|
| 154 |
+
56 8 52 1
|
| 155 |
+
57 8 53 1
|
| 156 |
+
58 10 54 1
|
| 157 |
+
59 11 55 1
|
| 158 |
+
60 13 56 1
|
| 159 |
+
61 14 57 1
|
| 160 |
+
62 18 58 1
|
| 161 |
+
63 19 59 1
|
| 162 |
+
64 20 60 1
|
| 163 |
+
65 21 61 1
|
| 164 |
+
66 22 62 1
|
| 165 |
+
67 23 63 1
|
| 166 |
+
68 23 64 1
|
| 167 |
+
69 25 65 1
|
| 168 |
+
70 26 66 1
|
| 169 |
+
71 28 67 1
|
| 170 |
+
72 29 68 1
|
| 171 |
+
73 30 69 1
|
| 172 |
+
74 31 70 1
|
| 173 |
+
75 32 71 1
|
| 174 |
+
76 32 72 1
|
| 175 |
+
77 35 73 1
|
| 176 |
+
78 36 74 1
|
| 177 |
+
79 37 75 1
|
| 178 |
+
80 38 76 1
|
| 179 |
+
81 39 77 1
|
| 180 |
+
82 41 78 1
|
| 181 |
+
83 41 79 1
|
| 182 |
+
84 45 80 1
|
| 183 |
+
85 45 81 1
|
| 184 |
+
86 45 82 1
|
| 185 |
+
87 46 83 1
|
| 186 |
+
88 46 84 1
|
| 187 |
+
89 47 85 1
|
| 188 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 189 |
+
1 AHF 1
|
| 190 |
+
|
1g35/1g35_ligand.sdf
ADDED
|
@@ -0,0 +1,180 @@
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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 |
+
1g35_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
85 89 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
11.5940 23.9220 6.1630 N 0 0 0 0 0
|
| 6 |
+
11.9410 22.2880 6.4770 S 0 0 0 0 0
|
| 7 |
+
13.6100 22.4220 6.2590 N 0 0 0 0 0
|
| 8 |
+
14.0230 22.3010 4.8410 C 0 0 0 0 0
|
| 9 |
+
14.1580 23.7760 4.2980 C 0 0 0 0 0
|
| 10 |
+
13.1870 24.8630 4.8690 C 0 0 0 0 0
|
| 11 |
+
11.6810 24.6340 4.8560 C 0 0 0 0 0
|
| 12 |
+
10.3120 24.2390 6.7270 C 0 0 0 0 0
|
| 13 |
+
9.7360 25.4500 7.3510 C 0 0 0 0 0
|
| 14 |
+
8.3410 25.7480 7.1780 C 0 0 0 0 0
|
| 15 |
+
7.7670 26.9120 7.7710 C 0 0 0 0 0
|
| 16 |
+
8.6140 27.8160 8.5670 C 0 0 0 0 0
|
| 17 |
+
10.0490 27.5180 8.7510 C 0 0 0 0 0
|
| 18 |
+
10.6010 26.3260 8.1350 C 0 0 0 0 0
|
| 19 |
+
11.3080 21.4690 5.4610 O 0 0 0 0 0
|
| 20 |
+
15.0160 20.4680 3.5760 O 0 0 0 0 0
|
| 21 |
+
15.9550 19.4950 3.2610 C 0 0 0 0 0
|
| 22 |
+
16.1570 19.1200 1.8770 C 0 0 0 0 0
|
| 23 |
+
17.1490 18.0940 1.5230 C 0 0 0 0 0
|
| 24 |
+
17.9430 17.4410 2.5640 C 0 0 0 0 0
|
| 25 |
+
17.7530 17.8010 3.9510 C 0 0 0 0 0
|
| 26 |
+
16.7620 18.8250 4.3050 C 0 0 0 0 0
|
| 27 |
+
14.5080 22.8020 7.4110 C 0 0 0 0 0
|
| 28 |
+
15.4130 21.9020 8.1780 C 0 0 0 0 0
|
| 29 |
+
14.8810 20.9530 9.1430 C 0 0 0 0 0
|
| 30 |
+
15.8050 20.0760 9.9020 C 0 0 0 0 0
|
| 31 |
+
17.2700 20.1600 9.6870 C 0 0 0 0 0
|
| 32 |
+
17.7940 21.1320 8.6980 C 0 0 0 0 0
|
| 33 |
+
16.8630 21.9900 7.9570 C 0 0 0 0 0
|
| 34 |
+
15.4240 24.3250 4.5120 O 0 0 0 0 0
|
| 35 |
+
13.4210 26.0160 4.1760 O 0 0 0 0 0
|
| 36 |
+
11.1270 23.8230 3.6070 C 0 0 0 0 0
|
| 37 |
+
9.7070 23.7250 3.7470 O 0 0 0 0 0
|
| 38 |
+
8.7690 24.4600 3.1760 C 0 0 0 0 0
|
| 39 |
+
9.0910 25.5560 2.2410 C 0 0 0 0 0
|
| 40 |
+
8.0400 26.3370 1.6340 C 0 0 0 0 0
|
| 41 |
+
6.6590 26.0340 1.9530 C 0 0 0 0 0
|
| 42 |
+
6.3380 24.9610 2.8700 C 0 0 0 0 0
|
| 43 |
+
7.3950 24.1770 3.4790 C 0 0 0 0 0
|
| 44 |
+
11.7370 22.0060 7.8330 O 0 0 0 0 0
|
| 45 |
+
15.3360 21.4790 4.6100 C 0 0 0 0 0
|
| 46 |
+
18.1060 19.3720 10.3740 C 0 0 0 0 0
|
| 47 |
+
17.7020 18.8050 11.5520 O 0 0 0 0 0
|
| 48 |
+
19.3410 19.1480 9.9160 O 0 0 0 0 0
|
| 49 |
+
18.5400 18.0000 12.2860 C 0 0 0 0 0
|
| 50 |
+
8.1470 28.8530 9.1110 C 0 0 0 0 0
|
| 51 |
+
7.6480 29.6750 8.1760 O 0 0 0 0 0
|
| 52 |
+
13.2710 21.7278 4.2988 H 0 0 0 0 0
|
| 53 |
+
13.9144 23.5909 3.2518 H 0 0 0 0 0
|
| 54 |
+
13.4248 24.8634 5.9327 H 0 0 0 0 0
|
| 55 |
+
11.0623 25.5252 4.7506 H 0 0 0 0 0
|
| 56 |
+
10.3560 23.6014 7.6099 H 0 0 0 0 0
|
| 57 |
+
9.7193 24.2248 5.8123 H 0 0 0 0 0
|
| 58 |
+
7.7152 25.0784 6.5880 H 0 0 0 0 0
|
| 59 |
+
6.7078 27.1307 7.6356 H 0 0 0 0 0
|
| 60 |
+
10.6822 28.1821 9.3393 H 0 0 0 0 0
|
| 61 |
+
11.6571 26.0857 8.2572 H 0 0 0 0 0
|
| 62 |
+
15.5708 19.6007 1.0938 H 0 0 0 0 0
|
| 63 |
+
17.2937 17.8182 0.4785 H 0 0 0 0 0
|
| 64 |
+
18.6780 16.6829 2.2936 H 0 0 0 0 0
|
| 65 |
+
18.3417 17.3153 4.7292 H 0 0 0 0 0
|
| 66 |
+
16.6187 19.0954 5.3512 H 0 0 0 0 0
|
| 67 |
+
13.7784 23.0761 8.1730 H 0 0 0 0 0
|
| 68 |
+
15.2236 23.4611 6.9195 H 0 0 0 0 0
|
| 69 |
+
13.8056 20.8865 9.3080 H 0 0 0 0 0
|
| 70 |
+
15.4043 19.3640 10.6236 H 0 0 0 0 0
|
| 71 |
+
18.8670 21.2089 8.5220 H 0 0 0 0 0
|
| 72 |
+
17.2529 22.7038 7.2313 H 0 0 0 0 0
|
| 73 |
+
16.0936 23.7183 4.1879 H 0 0 0 0 0
|
| 74 |
+
14.3642 26.1941 4.1626 H 0 0 0 0 0
|
| 75 |
+
11.5740 22.8295 3.5714 H 0 0 0 0 0
|
| 76 |
+
11.3821 24.3348 2.6791 H 0 0 0 0 0
|
| 77 |
+
10.1323 25.7775 2.0068 H 0 0 0 0 0
|
| 78 |
+
8.2820 27.1452 0.9438 H 0 0 0 0 0
|
| 79 |
+
5.8576 26.6175 1.4998 H 0 0 0 0 0
|
| 80 |
+
5.2963 24.7412 3.1040 H 0 0 0 0 0
|
| 81 |
+
7.1454 23.3707 4.1687 H 0 0 0 0 0
|
| 82 |
+
15.6693 21.0044 5.5329 H 0 0 0 0 0
|
| 83 |
+
16.1520 22.1256 4.2873 H 0 0 0 0 0
|
| 84 |
+
18.8353 17.1405 11.6842 H 0 0 0 0 0
|
| 85 |
+
19.4262 18.5660 12.5729 H 0 0 0 0 0
|
| 86 |
+
18.0207 17.6573 13.1810 H 0 0 0 0 0
|
| 87 |
+
8.9435 29.3649 9.6511 H 0 0 0 0 0
|
| 88 |
+
7.3523 28.5696 9.8011 H 0 0 0 0 0
|
| 89 |
+
7.2948 30.4614 8.5984 H 0 0 0 0 0
|
| 90 |
+
1 8 1 0 0 0
|
| 91 |
+
1 7 1 0 0 0
|
| 92 |
+
1 2 1 0 0 0
|
| 93 |
+
2 40 2 0 0 0
|
| 94 |
+
2 15 2 0 0 0
|
| 95 |
+
2 3 1 0 0 0
|
| 96 |
+
3 23 1 0 0 0
|
| 97 |
+
3 4 1 0 0 0
|
| 98 |
+
4 41 1 0 0 0
|
| 99 |
+
4 5 1 0 0 0
|
| 100 |
+
5 30 1 0 0 0
|
| 101 |
+
5 6 1 0 0 0
|
| 102 |
+
6 31 1 0 0 0
|
| 103 |
+
6 7 1 0 0 0
|
| 104 |
+
7 32 1 0 0 0
|
| 105 |
+
32 33 1 0 0 0
|
| 106 |
+
33 34 1 0 0 0
|
| 107 |
+
34 39 4 0 0 0
|
| 108 |
+
34 35 4 0 0 0
|
| 109 |
+
35 36 4 0 0 0
|
| 110 |
+
36 37 4 0 0 0
|
| 111 |
+
37 38 4 0 0 0
|
| 112 |
+
38 39 4 0 0 0
|
| 113 |
+
41 16 1 0 0 0
|
| 114 |
+
16 17 1 0 0 0
|
| 115 |
+
17 22 4 0 0 0
|
| 116 |
+
17 18 4 0 0 0
|
| 117 |
+
18 19 4 0 0 0
|
| 118 |
+
19 20 4 0 0 0
|
| 119 |
+
20 21 4 0 0 0
|
| 120 |
+
21 22 4 0 0 0
|
| 121 |
+
23 24 1 0 0 0
|
| 122 |
+
24 29 4 0 0 0
|
| 123 |
+
24 25 4 0 0 0
|
| 124 |
+
25 26 4 0 0 0
|
| 125 |
+
26 27 4 0 0 0
|
| 126 |
+
27 42 1 0 0 0
|
| 127 |
+
27 28 4 0 0 0
|
| 128 |
+
28 29 4 0 0 0
|
| 129 |
+
42 44 2 0 0 0
|
| 130 |
+
42 43 1 0 0 0
|
| 131 |
+
43 45 1 0 0 0
|
| 132 |
+
8 9 1 0 0 0
|
| 133 |
+
9 14 4 0 0 0
|
| 134 |
+
9 10 4 0 0 0
|
| 135 |
+
10 11 4 0 0 0
|
| 136 |
+
11 12 4 0 0 0
|
| 137 |
+
12 46 1 0 0 0
|
| 138 |
+
12 13 4 0 0 0
|
| 139 |
+
13 14 4 0 0 0
|
| 140 |
+
46 47 1 0 0 0
|
| 141 |
+
4 48 1 0 0 0
|
| 142 |
+
5 49 1 0 0 0
|
| 143 |
+
6 50 1 0 0 0
|
| 144 |
+
7 51 1 0 0 0
|
| 145 |
+
8 52 1 0 0 0
|
| 146 |
+
8 53 1 0 0 0
|
| 147 |
+
10 54 1 0 0 0
|
| 148 |
+
11 55 1 0 0 0
|
| 149 |
+
13 56 1 0 0 0
|
| 150 |
+
14 57 1 0 0 0
|
| 151 |
+
18 58 1 0 0 0
|
| 152 |
+
19 59 1 0 0 0
|
| 153 |
+
20 60 1 0 0 0
|
| 154 |
+
21 61 1 0 0 0
|
| 155 |
+
22 62 1 0 0 0
|
| 156 |
+
23 63 1 0 0 0
|
| 157 |
+
23 64 1 0 0 0
|
| 158 |
+
25 65 1 0 0 0
|
| 159 |
+
26 66 1 0 0 0
|
| 160 |
+
28 67 1 0 0 0
|
| 161 |
+
29 68 1 0 0 0
|
| 162 |
+
30 69 1 0 0 0
|
| 163 |
+
31 70 1 0 0 0
|
| 164 |
+
32 71 1 0 0 0
|
| 165 |
+
32 72 1 0 0 0
|
| 166 |
+
35 73 1 0 0 0
|
| 167 |
+
36 74 1 0 0 0
|
| 168 |
+
37 75 1 0 0 0
|
| 169 |
+
38 76 1 0 0 0
|
| 170 |
+
39 77 1 0 0 0
|
| 171 |
+
41 78 1 0 0 0
|
| 172 |
+
41 79 1 0 0 0
|
| 173 |
+
45 80 1 0 0 0
|
| 174 |
+
45 81 1 0 0 0
|
| 175 |
+
45 82 1 0 0 0
|
| 176 |
+
46 83 1 0 0 0
|
| 177 |
+
46 84 1 0 0 0
|
| 178 |
+
47 85 1 0 0 0
|
| 179 |
+
M END
|
| 180 |
+
$$$$
|
1g35/1g35_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1g35/1g35_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1h08/1h08_ligand.mol2
ADDED
|
@@ -0,0 +1,126 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
1h08_ligand
|
| 7 |
+
54 56 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C22 8.6630 -9.9020 5.9770 C.3 1 BYP 0.0989
|
| 14 |
+
2 N1 11.4800 -10.7260 14.2040 N.ar 1 BYP -0.2659
|
| 15 |
+
3 C2 12.5810 -10.2190 14.8120 C.ar 1 BYP 0.0108
|
| 16 |
+
4 C6 11.2560 -10.3670 12.9290 C.ar 1 BYP 0.1957
|
| 17 |
+
5 C4 13.1270 -9.0150 12.7770 C.ar 1 BYP 0.1426
|
| 18 |
+
6 C3 13.4660 -9.3270 14.1210 C.ar 1 BYP 0.0707
|
| 19 |
+
7 N5 12.0310 -9.5390 12.2250 N.ar 1 BYP -0.2323
|
| 20 |
+
8 C11 13.9900 -6.3230 8.1010 C.ar 1 BYP -0.0732
|
| 21 |
+
9 C10 14.4830 -5.6150 9.2260 C.ar 1 BYP -0.0713
|
| 22 |
+
10 C9 14.4700 -6.2250 10.5100 C.ar 1 BYP -0.0380
|
| 23 |
+
11 C8 13.9660 -7.5490 10.6790 C.ar 1 BYP 0.0647
|
| 24 |
+
12 C12 13.4830 -7.6400 8.2510 C.ar 1 BYP -0.0713
|
| 25 |
+
13 C17 7.9800 -11.6300 9.2030 C.ar 1 BYP -0.0418
|
| 26 |
+
14 C16 8.5330 -11.7500 10.5060 C.ar 1 BYP -0.0459
|
| 27 |
+
15 C13 13.4690 -8.2530 9.5340 C.ar 1 BYP -0.0380
|
| 28 |
+
16 C15 9.4910 -10.8060 10.9570 C.ar 1 BYP 0.0555
|
| 29 |
+
17 C18 8.3860 -10.5570 8.3360 C.ar 1 BYP 0.0799
|
| 30 |
+
18 C19 9.3490 -9.6100 8.7970 C.ar 1 BYP -0.0418
|
| 31 |
+
19 C20 9.8960 -9.7320 10.0930 C.ar 1 BYP -0.0459
|
| 32 |
+
20 O21 7.8090 -10.4640 7.0410 O.3 1 BYP -0.3224
|
| 33 |
+
21 N7 13.9800 -8.1050 12.0260 N.pl3 1 BYP -0.2545
|
| 34 |
+
22 N14 10.0780 -10.9250 12.2940 N.pl3 1 BYP -0.2490
|
| 35 |
+
23 BR 15.0190 -8.6080 14.9720 Br 1 BYP -0.0543
|
| 36 |
+
24 C23 7.7590 -9.4630 4.7860 C.3 1 BYP 0.1219
|
| 37 |
+
25 C24 6.5950 -10.4980 4.5810 C.3 1 BYP -0.0032
|
| 38 |
+
26 N25 5.9320 -10.5250 3.2220 N.4 1 BYP 0.2328
|
| 39 |
+
27 C26 5.0380 -9.3710 2.9190 C.3 1 BYP -0.0433
|
| 40 |
+
28 C27 6.7980 -10.9330 2.0780 C.3 1 BYP -0.0433
|
| 41 |
+
29 O28 7.2130 -8.1780 5.0690 O.3 1 BYP -0.3839
|
| 42 |
+
30 H1 9.3788 -10.6645 5.6362 H 1 BYP 0.0637
|
| 43 |
+
31 H2 9.2119 -9.0312 6.3649 H 1 BYP 0.0637
|
| 44 |
+
32 H3 12.7959 -10.4929 15.8386 H 1 BYP 0.0878
|
| 45 |
+
33 H4 14.0003 -5.8566 7.1225 H 1 BYP 0.0520
|
| 46 |
+
34 H5 14.8696 -4.6093 9.1072 H 1 BYP 0.0588
|
| 47 |
+
35 H6 14.8462 -5.6796 11.3679 H 1 BYP 0.0537
|
| 48 |
+
36 H7 13.1068 -8.1781 7.3884 H 1 BYP 0.0588
|
| 49 |
+
37 H8 7.2475 -12.3517 8.8602 H 1 BYP 0.0516
|
| 50 |
+
38 H9 8.2234 -12.5616 11.1545 H 1 BYP 0.0513
|
| 51 |
+
39 H10 13.0802 -9.2586 9.6466 H 1 BYP 0.0537
|
| 52 |
+
40 H11 9.6607 -8.7966 8.1518 H 1 BYP 0.0516
|
| 53 |
+
41 H12 10.6269 -9.0100 10.4386 H 1 BYP 0.0513
|
| 54 |
+
42 H13 14.7848 -7.7759 12.5781 H 1 BYP 0.2171
|
| 55 |
+
43 H14 9.5359 -11.5386 12.9189 H 1 BYP 0.2157
|
| 56 |
+
44 H15 8.3636 -9.4107 3.8685 H 1 BYP 0.0674
|
| 57 |
+
45 H16 5.8168 -10.2741 5.3255 H 1 BYP 0.0841
|
| 58 |
+
46 H17 7.0055 -11.5009 4.7699 H 1 BYP 0.0841
|
| 59 |
+
47 H18 5.2886 -11.2964 3.3055 H 1 BYP 0.2029
|
| 60 |
+
48 H19 4.6117 -9.4919 1.9122 H 1 BYP 0.0777
|
| 61 |
+
49 H20 5.6175 -8.4370 2.9620 H 1 BYP 0.0777
|
| 62 |
+
50 H21 4.2251 -9.3326 3.6591 H 1 BYP 0.0777
|
| 63 |
+
51 H22 7.4248 -11.7856 2.3785 H 1 BYP 0.0777
|
| 64 |
+
52 H23 7.4413 -10.0898 1.7862 H 1 BYP 0.0777
|
| 65 |
+
53 H24 6.1665 -11.2246 1.2258 H 1 BYP 0.0777
|
| 66 |
+
54 H25 6.6892 -8.2250 5.8601 H 1 BYP 0.2101
|
| 67 |
+
@<TRIPOS>BOND
|
| 68 |
+
1 20 1 1
|
| 69 |
+
2 1 24 1
|
| 70 |
+
3 2 3 ar
|
| 71 |
+
4 4 2 ar
|
| 72 |
+
5 3 6 ar
|
| 73 |
+
6 7 4 ar
|
| 74 |
+
7 9 8 ar
|
| 75 |
+
8 12 8 ar
|
| 76 |
+
9 10 9 ar
|
| 77 |
+
10 11 10 ar
|
| 78 |
+
11 11 15 ar
|
| 79 |
+
12 15 12 ar
|
| 80 |
+
13 14 13 ar
|
| 81 |
+
14 16 19 ar
|
| 82 |
+
15 18 17 ar
|
| 83 |
+
16 17 20 1
|
| 84 |
+
17 19 18 ar
|
| 85 |
+
18 22 16 1
|
| 86 |
+
19 24 25 1
|
| 87 |
+
20 24 29 1
|
| 88 |
+
21 25 26 1
|
| 89 |
+
22 26 27 1
|
| 90 |
+
23 26 28 1
|
| 91 |
+
24 6 23 1
|
| 92 |
+
25 4 22 1
|
| 93 |
+
26 21 11 1
|
| 94 |
+
27 5 21 1
|
| 95 |
+
28 13 17 ar
|
| 96 |
+
29 16 14 ar
|
| 97 |
+
30 7 5 ar
|
| 98 |
+
31 6 5 ar
|
| 99 |
+
32 1 30 1
|
| 100 |
+
33 1 31 1
|
| 101 |
+
34 3 32 1
|
| 102 |
+
35 8 33 1
|
| 103 |
+
36 9 34 1
|
| 104 |
+
37 10 35 1
|
| 105 |
+
38 12 36 1
|
| 106 |
+
39 13 37 1
|
| 107 |
+
40 14 38 1
|
| 108 |
+
41 15 39 1
|
| 109 |
+
42 18 40 1
|
| 110 |
+
43 19 41 1
|
| 111 |
+
44 21 42 1
|
| 112 |
+
45 22 43 1
|
| 113 |
+
46 24 44 1
|
| 114 |
+
47 25 45 1
|
| 115 |
+
48 25 46 1
|
| 116 |
+
49 26 47 1
|
| 117 |
+
50 27 48 1
|
| 118 |
+
51 27 49 1
|
| 119 |
+
52 27 50 1
|
| 120 |
+
53 28 51 1
|
| 121 |
+
54 28 52 1
|
| 122 |
+
55 28 53 1
|
| 123 |
+
56 29 54 1
|
| 124 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 125 |
+
1 BYP 1
|
| 126 |
+
|
1h08/1h08_ligand.sdf
ADDED
|
@@ -0,0 +1,116 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1h08_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
54 56 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
8.6630 -9.9020 5.9770 C 0 0 0 0 0
|
| 6 |
+
11.4800 -10.7260 14.2040 N 0 0 0 0 0
|
| 7 |
+
12.5810 -10.2190 14.8120 C 0 0 0 0 0
|
| 8 |
+
11.2560 -10.3670 12.9290 C 0 0 0 0 0
|
| 9 |
+
13.1270 -9.0150 12.7770 C 0 0 0 0 0
|
| 10 |
+
13.4660 -9.3270 14.1210 C 0 0 0 0 0
|
| 11 |
+
12.0310 -9.5390 12.2250 N 0 0 0 0 0
|
| 12 |
+
13.9900 -6.3230 8.1010 C 0 0 0 0 0
|
| 13 |
+
14.4830 -5.6150 9.2260 C 0 0 0 0 0
|
| 14 |
+
14.4700 -6.2250 10.5100 C 0 0 0 0 0
|
| 15 |
+
13.9660 -7.5490 10.6790 C 0 0 0 0 0
|
| 16 |
+
13.4830 -7.6400 8.2510 C 0 0 0 0 0
|
| 17 |
+
7.9800 -11.6300 9.2030 C 0 0 0 0 0
|
| 18 |
+
8.5330 -11.7500 10.5060 C 0 0 0 0 0
|
| 19 |
+
13.4690 -8.2530 9.5340 C 0 0 0 0 0
|
| 20 |
+
9.4910 -10.8060 10.9570 C 0 0 0 0 0
|
| 21 |
+
8.3860 -10.5570 8.3360 C 0 0 0 0 0
|
| 22 |
+
9.3490 -9.6100 8.7970 C 0 0 0 0 0
|
| 23 |
+
9.8960 -9.7320 10.0930 C 0 0 0 0 0
|
| 24 |
+
7.8090 -10.4640 7.0410 O 0 0 0 0 0
|
| 25 |
+
13.9800 -8.1050 12.0260 N 0 0 0 0 0
|
| 26 |
+
10.0780 -10.9250 12.2940 N 0 0 0 0 0
|
| 27 |
+
15.0190 -8.6080 14.9720 Br 0 0 0 0 0
|
| 28 |
+
7.7590 -9.4630 4.7860 C 0 0 0 0 0
|
| 29 |
+
6.5950 -10.4980 4.5810 C 0 0 0 0 0
|
| 30 |
+
5.9320 -10.5250 3.2220 N 0 3 0 0 0
|
| 31 |
+
5.0380 -9.3710 2.9190 C 0 0 0 0 0
|
| 32 |
+
6.7980 -10.9330 2.0780 C 0 0 0 0 0
|
| 33 |
+
7.2130 -8.1780 5.0690 O 0 0 0 0 0
|
| 34 |
+
9.3770 -10.6539 5.6409 H 0 0 0 0 0
|
| 35 |
+
9.2122 -9.0420 6.3601 H 0 0 0 0 0
|
| 36 |
+
12.7971 -10.4944 15.8443 H 0 0 0 0 0
|
| 37 |
+
14.0004 -5.8540 7.1171 H 0 0 0 0 0
|
| 38 |
+
14.8717 -4.6037 9.1065 H 0 0 0 0 0
|
| 39 |
+
14.8483 -5.6766 11.3727 H 0 0 0 0 0
|
| 40 |
+
13.1047 -8.1811 7.3837 H 0 0 0 0 0
|
| 41 |
+
7.2434 -12.3557 8.8583 H 0 0 0 0 0
|
| 42 |
+
8.2217 -12.5660 11.1581 H 0 0 0 0 0
|
| 43 |
+
13.0780 -9.2641 9.6472 H 0 0 0 0 0
|
| 44 |
+
9.6624 -8.7921 8.1483 H 0 0 0 0 0
|
| 45 |
+
10.6310 -9.0060 10.4405 H 0 0 0 0 0
|
| 46 |
+
14.7770 -7.7791 12.5727 H 0 0 0 0 0
|
| 47 |
+
9.5411 -11.5326 12.9128 H 0 0 0 0 0
|
| 48 |
+
8.3549 -9.4208 3.8743 H 0 0 0 0 0
|
| 49 |
+
5.8151 -10.2126 5.2870 H 0 0 0 0 0
|
| 50 |
+
7.0451 -11.4820 4.7122 H 0 0 0 0 0
|
| 51 |
+
5.2942 -11.3135 3.3308 H 0 0 0 0 0
|
| 52 |
+
4.2331 -9.3341 3.6530 H 0 0 0 0 0
|
| 53 |
+
5.6134 -8.4462 2.9620 H 0 0 0 0 0
|
| 54 |
+
4.6163 -9.4920 1.9212 H 0 0 0 0 0
|
| 55 |
+
7.6352 -10.2402 1.9926 H 0 0 0 0 0
|
| 56 |
+
7.1751 -11.9410 2.2508 H 0 0 0 0 0
|
| 57 |
+
6.2143 -10.9149 1.1576 H 0 0 0 0 0
|
| 58 |
+
7.9270 -7.5485 5.1936 H 0 0 0 0 0
|
| 59 |
+
20 1 1 0 0 0
|
| 60 |
+
1 24 1 0 0 0
|
| 61 |
+
2 3 4 0 0 0
|
| 62 |
+
4 2 4 0 0 0
|
| 63 |
+
3 6 4 0 0 0
|
| 64 |
+
7 4 4 0 0 0
|
| 65 |
+
9 8 4 0 0 0
|
| 66 |
+
12 8 4 0 0 0
|
| 67 |
+
10 9 4 0 0 0
|
| 68 |
+
11 10 4 0 0 0
|
| 69 |
+
11 15 4 0 0 0
|
| 70 |
+
15 12 4 0 0 0
|
| 71 |
+
14 13 4 0 0 0
|
| 72 |
+
16 19 4 0 0 0
|
| 73 |
+
18 17 4 0 0 0
|
| 74 |
+
17 20 1 0 0 0
|
| 75 |
+
19 18 4 0 0 0
|
| 76 |
+
22 16 1 0 0 0
|
| 77 |
+
24 25 1 0 0 0
|
| 78 |
+
24 29 1 0 0 0
|
| 79 |
+
25 26 1 0 0 0
|
| 80 |
+
26 27 1 0 0 0
|
| 81 |
+
26 28 1 0 0 0
|
| 82 |
+
6 23 1 0 0 0
|
| 83 |
+
4 22 1 0 0 0
|
| 84 |
+
21 11 1 0 0 0
|
| 85 |
+
5 21 1 0 0 0
|
| 86 |
+
13 17 4 0 0 0
|
| 87 |
+
16 14 4 0 0 0
|
| 88 |
+
7 5 4 0 0 0
|
| 89 |
+
6 5 4 0 0 0
|
| 90 |
+
1 30 1 0 0 0
|
| 91 |
+
1 31 1 0 0 0
|
| 92 |
+
3 32 1 0 0 0
|
| 93 |
+
8 33 1 0 0 0
|
| 94 |
+
9 34 1 0 0 0
|
| 95 |
+
10 35 1 0 0 0
|
| 96 |
+
12 36 1 0 0 0
|
| 97 |
+
13 37 1 0 0 0
|
| 98 |
+
14 38 1 0 0 0
|
| 99 |
+
15 39 1 0 0 0
|
| 100 |
+
18 40 1 0 0 0
|
| 101 |
+
19 41 1 0 0 0
|
| 102 |
+
21 42 1 0 0 0
|
| 103 |
+
22 43 1 0 0 0
|
| 104 |
+
24 44 1 0 0 0
|
| 105 |
+
25 45 1 0 0 0
|
| 106 |
+
25 46 1 0 0 0
|
| 107 |
+
26 47 1 0 0 0
|
| 108 |
+
27 48 1 0 0 0
|
| 109 |
+
27 49 1 0 0 0
|
| 110 |
+
27 50 1 0 0 0
|
| 111 |
+
28 51 1 0 0 0
|
| 112 |
+
28 52 1 0 0 0
|
| 113 |
+
28 53 1 0 0 0
|
| 114 |
+
29 54 1 0 0 0
|
| 115 |
+
M END
|
| 116 |
+
$$$$
|
1h08/1h08_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1h08/1h08_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ikw/1ikw_ligand.mol2
ADDED
|
@@ -0,0 +1,78 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ikw_ligand
|
| 7 |
+
30 32 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CL -7.0580 146.0360 175.8400 Cl 1 EFZ -0.0730
|
| 14 |
+
2 F1 -12.0580 145.1600 174.8030 F 1 EFZ -0.1783
|
| 15 |
+
3 F2 -11.9300 144.5790 172.6110 F 1 EFZ -0.1783
|
| 16 |
+
4 F3 -13.2680 143.4330 173.9990 F 1 EFZ -0.1783
|
| 17 |
+
5 O1 -10.8650 141.1570 171.3080 O.2 1 EFZ -0.3579
|
| 18 |
+
6 O2 -10.9920 141.8560 173.4180 O.3 1 EFZ -0.2819
|
| 19 |
+
7 N -9.3010 142.7160 171.8850 N.am 1 EFZ -0.1817
|
| 20 |
+
8 C1 -8.7220 143.5640 172.8590 C.ar 1 EFZ 0.1092
|
| 21 |
+
9 C2 -7.4330 144.1570 172.6480 C.ar 1 EFZ -0.0056
|
| 22 |
+
10 C3 -6.8570 145.0020 173.6550 C.ar 1 EFZ -0.0323
|
| 23 |
+
11 C4 -7.5710 145.2540 174.8720 C.ar 1 EFZ 0.0535
|
| 24 |
+
12 C5 -8.8540 144.6570 175.0620 C.ar 1 EFZ -0.0357
|
| 25 |
+
13 C6 -9.4650 143.8010 174.0690 C.ar 1 EFZ 0.0186
|
| 26 |
+
14 C7 -10.8690 143.0970 174.2060 C.3 1 EFZ 0.2204
|
| 27 |
+
15 C8 -10.9970 142.5760 175.5730 C.1 1 EFZ -0.1135
|
| 28 |
+
16 C9 -11.2010 142.0780 176.8030 C.1 1 EFZ -0.1095
|
| 29 |
+
17 C10 -11.3910 141.4730 178.1030 C.3 1 EFZ 0.0197
|
| 30 |
+
18 C11 -10.7410 140.2320 178.5780 C.3 1 EFZ -0.0382
|
| 31 |
+
19 C12 -10.1040 141.6150 178.9340 C.3 1 EFZ -0.0382
|
| 32 |
+
20 C13 -12.0590 144.1020 173.9050 C.3 1 EFZ 0.3959
|
| 33 |
+
21 C14 -10.4100 141.8780 172.1860 C.2 1 EFZ 0.3598
|
| 34 |
+
22 H1 -8.9202 142.7058 170.9604 H 1 EFZ 0.2526
|
| 35 |
+
23 H2 -6.8935 143.9668 171.7272 H 1 EFZ 0.0600
|
| 36 |
+
24 H3 -5.8826 145.4493 173.4953 H 1 EFZ 0.0805
|
| 37 |
+
25 H4 -9.3896 144.8524 175.9839 H 1 EFZ 0.0777
|
| 38 |
+
26 H5 -12.3883 141.7171 178.4976 H 1 EFZ 0.0433
|
| 39 |
+
27 H6 -10.2398 139.5663 177.8599 H 1 EFZ 0.0277
|
| 40 |
+
28 H7 -11.2185 139.6297 179.3649 H 1 EFZ 0.0277
|
| 41 |
+
29 H8 -10.1440 141.9995 179.9638 H 1 EFZ 0.0277
|
| 42 |
+
30 H9 -9.1653 141.9361 178.4589 H 1 EFZ 0.0277
|
| 43 |
+
@<TRIPOS>BOND
|
| 44 |
+
1 11 1 1
|
| 45 |
+
2 20 2 1
|
| 46 |
+
3 20 3 1
|
| 47 |
+
4 20 4 1
|
| 48 |
+
5 21 5 2
|
| 49 |
+
6 14 6 1
|
| 50 |
+
7 6 21 1
|
| 51 |
+
8 8 7 1
|
| 52 |
+
9 21 7 am
|
| 53 |
+
10 8 9 ar
|
| 54 |
+
11 13 8 ar
|
| 55 |
+
12 9 10 ar
|
| 56 |
+
13 11 10 ar
|
| 57 |
+
14 12 11 ar
|
| 58 |
+
15 13 12 ar
|
| 59 |
+
16 14 13 1
|
| 60 |
+
17 14 15 1
|
| 61 |
+
18 14 20 1
|
| 62 |
+
19 15 16 3
|
| 63 |
+
20 16 17 1
|
| 64 |
+
21 17 18 1
|
| 65 |
+
22 17 19 1
|
| 66 |
+
23 18 19 1
|
| 67 |
+
24 7 22 1
|
| 68 |
+
25 9 23 1
|
| 69 |
+
26 10 24 1
|
| 70 |
+
27 12 25 1
|
| 71 |
+
28 17 26 1
|
| 72 |
+
29 18 27 1
|
| 73 |
+
30 18 28 1
|
| 74 |
+
31 19 29 1
|
| 75 |
+
32 19 30 1
|
| 76 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 77 |
+
1 EFZ 1
|
| 78 |
+
|
1ikw/1ikw_ligand.sdf
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ikw_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
30 32 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.0580 146.0360 175.8400 Cl 0 0 0 0 0
|
| 6 |
+
-12.0580 145.1600 174.8030 F 0 0 0 0 0
|
| 7 |
+
-11.9300 144.5790 172.6110 F 0 0 0 0 0
|
| 8 |
+
-13.2680 143.4330 173.9990 F 0 0 0 0 0
|
| 9 |
+
-10.8650 141.1570 171.3080 O 0 0 0 0 0
|
| 10 |
+
-10.9920 141.8560 173.4180 O 0 0 0 0 0
|
| 11 |
+
-9.3010 142.7160 171.8850 N 0 0 0 0 0
|
| 12 |
+
-8.7220 143.5640 172.8590 C 0 0 0 0 0
|
| 13 |
+
-7.4330 144.1570 172.6480 C 0 0 0 0 0
|
| 14 |
+
-6.8570 145.0020 173.6550 C 0 0 0 0 0
|
| 15 |
+
-7.5710 145.2540 174.8720 C 0 0 0 0 0
|
| 16 |
+
-8.8540 144.6570 175.0620 C 0 0 0 0 0
|
| 17 |
+
-9.4650 143.8010 174.0690 C 0 0 0 0 0
|
| 18 |
+
-10.8690 143.0970 174.2060 C 0 0 0 0 0
|
| 19 |
+
-10.9970 142.5760 175.5730 C 0 0 0 0 0
|
| 20 |
+
-11.2010 142.0780 176.8030 C 0 0 0 0 0
|
| 21 |
+
-11.3910 141.4730 178.1030 C 0 0 0 0 0
|
| 22 |
+
-10.7410 140.2320 178.5780 C 0 0 0 0 0
|
| 23 |
+
-10.1040 141.6150 178.9340 C 0 0 0 0 0
|
| 24 |
+
-12.0590 144.1020 173.9050 C 0 0 0 0 0
|
| 25 |
+
-10.4100 141.8780 172.1860 C 0 0 0 0 0
|
| 26 |
+
-8.9125 142.7056 170.9419 H 0 0 0 0 0
|
| 27 |
+
-6.8905 143.9657 171.7221 H 0 0 0 0 0
|
| 28 |
+
-5.8772 145.4518 173.4944 H 0 0 0 0 0
|
| 29 |
+
-9.3926 144.8535 175.9891 H 0 0 0 0 0
|
| 30 |
+
-12.4521 141.7206 178.1313 H 0 0 0 0 0
|
| 31 |
+
-10.4236 139.2733 178.1677 H 0 0 0 0 0
|
| 32 |
+
-11.0235 139.3122 179.0901 H 0 0 0 0 0
|
| 33 |
+
-9.7092 142.1657 179.7878 H 0 0 0 0 0
|
| 34 |
+
-9.1429 142.1290 178.9171 H 0 0 0 0 0
|
| 35 |
+
11 1 1 0 0 0
|
| 36 |
+
20 2 1 0 0 0
|
| 37 |
+
20 3 1 0 0 0
|
| 38 |
+
20 4 1 0 0 0
|
| 39 |
+
21 5 2 0 0 0
|
| 40 |
+
14 6 1 0 0 0
|
| 41 |
+
6 21 1 0 0 0
|
| 42 |
+
8 7 1 0 0 0
|
| 43 |
+
21 7 1 0 0 0
|
| 44 |
+
8 9 4 0 0 0
|
| 45 |
+
13 8 4 0 0 0
|
| 46 |
+
9 10 4 0 0 0
|
| 47 |
+
11 10 4 0 0 0
|
| 48 |
+
12 11 4 0 0 0
|
| 49 |
+
13 12 4 0 0 0
|
| 50 |
+
14 13 1 0 0 0
|
| 51 |
+
14 15 1 0 0 0
|
| 52 |
+
14 20 1 0 0 0
|
| 53 |
+
15 16 3 0 0 0
|
| 54 |
+
16 17 1 0 0 0
|
| 55 |
+
17 18 1 0 0 0
|
| 56 |
+
17 19 1 0 0 0
|
| 57 |
+
18 19 1 0 0 0
|
| 58 |
+
7 22 1 0 0 0
|
| 59 |
+
9 23 1 0 0 0
|
| 60 |
+
10 24 1 0 0 0
|
| 61 |
+
12 25 1 0 0 0
|
| 62 |
+
17 26 1 0 0 0
|
| 63 |
+
18 27 1 0 0 0
|
| 64 |
+
18 28 1 0 0 0
|
| 65 |
+
19 29 1 0 0 0
|
| 66 |
+
19 30 1 0 0 0
|
| 67 |
+
M END
|
| 68 |
+
$$$$
|
1ikw/1ikw_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ikw/1ikw_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o4m/1o4m_ligand.mol2
ADDED
|
@@ -0,0 +1,33 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:05 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o4m_ligand
|
| 7 |
+
9 8 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 15.2370 28.6760 17.6000 C.2 1 NON 0.0480
|
| 14 |
+
2 O1A 15.0440 28.3250 18.8650 O.co2 1 NON -0.5669
|
| 15 |
+
3 O1B 14.3330 28.8070 16.8260 O.co2 1 NON -0.5669
|
| 16 |
+
4 C2 16.6990 28.9370 17.2790 C.3 1 NON 0.0528
|
| 17 |
+
5 C3 17.4570 27.6520 16.9270 C.2 1 NON 0.0480
|
| 18 |
+
6 O3A 17.7230 27.2710 15.6590 O.co2 1 NON -0.5669
|
| 19 |
+
7 O3B 17.9020 26.9620 17.7940 O.co2 1 NON -0.5669
|
| 20 |
+
8 H1 17.1761 29.4001 18.1553 H 1 NON 0.0595
|
| 21 |
+
9 H2 16.7556 29.6263 16.4236 H 1 NON 0.0595
|
| 22 |
+
@<TRIPOS>BOND
|
| 23 |
+
1 1 2 ar
|
| 24 |
+
2 1 3 ar
|
| 25 |
+
3 1 4 1
|
| 26 |
+
4 4 5 1
|
| 27 |
+
5 5 6 ar
|
| 28 |
+
6 5 7 ar
|
| 29 |
+
7 4 8 1
|
| 30 |
+
8 4 9 1
|
| 31 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 32 |
+
1 NON 1
|
| 33 |
+
|
1o4m/1o4m_ligand.sdf
ADDED
|
@@ -0,0 +1,27 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1o4m_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
11 10 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
15.2370 28.6760 17.6000 C 0 0 0 0 0
|
| 6 |
+
15.0440 28.3250 18.8650 O 0 0 0 0 0
|
| 7 |
+
14.3330 28.8070 16.8260 O 0 0 0 0 0
|
| 8 |
+
16.6990 28.9370 17.2790 C 0 0 0 0 0
|
| 9 |
+
17.4570 27.6520 16.9270 C 0 0 0 0 0
|
| 10 |
+
17.7230 27.2710 15.6590 O 0 0 0 0 0
|
| 11 |
+
17.9020 26.9620 17.7940 O 0 0 0 0 0
|
| 12 |
+
15.8906 28.2752 19.3148 H 0 0 0 0 0
|
| 13 |
+
17.1659 29.3734 18.1619 H 0 0 0 0 0
|
| 14 |
+
16.7419 29.6015 16.4161 H 0 0 0 0 0
|
| 15 |
+
17.3202 27.8925 15.0482 H 0 0 0 0 0
|
| 16 |
+
1 2 1 0 0 0
|
| 17 |
+
1 3 2 0 0 0
|
| 18 |
+
1 4 1 0 0 0
|
| 19 |
+
4 5 1 0 0 0
|
| 20 |
+
5 6 1 0 0 0
|
| 21 |
+
5 7 2 0 0 0
|
| 22 |
+
2 8 1 0 0 0
|
| 23 |
+
4 9 1 0 0 0
|
| 24 |
+
4 10 1 0 0 0
|
| 25 |
+
6 11 1 0 0 0
|
| 26 |
+
M END
|
| 27 |
+
$$$$
|
1o4m/1o4m_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,850 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
ATOM 1 C SER A 1 2.212 15.787 7.310 1.00 84.67 C
|
| 2 |
+
ATOM 2 CA SER A 1 1.923 15.326 5.885 1.00 83.43 C
|
| 3 |
+
ATOM 3 CB SER A 1 1.033 16.350 5.180 1.00 75.15 C
|
| 4 |
+
ATOM 4 N SER A 1 1.296 14.008 5.873 1.00 80.41 N
|
| 5 |
+
ATOM 5 O SER A 1 1.414 15.551 8.218 1.00 79.08 O
|
| 6 |
+
ATOM 6 OG SER A 1 1.560 17.657 5.323 1.00 57.60 O
|
| 7 |
+
ATOM 7 C ILE A 2 2.809 17.751 9.448 1.00 89.55 C
|
| 8 |
+
ATOM 8 CA ILE A 2 3.807 16.715 8.937 1.00 89.14 C
|
| 9 |
+
ATOM 9 CB ILE A 2 5.230 17.314 8.903 1.00 84.98 C
|
| 10 |
+
ATOM 10 CD1 ILE A 2 7.236 17.810 10.419 1.00 65.76 C
|
| 11 |
+
ATOM 11 CG1 ILE A 2 5.733 17.578 10.327 1.00 67.88 C
|
| 12 |
+
ATOM 12 CG2 ILE A 2 5.256 18.598 8.066 1.00 68.13 C
|
| 13 |
+
ATOM 13 N ILE A 2 3.395 16.243 7.619 1.00 87.08 N
|
| 14 |
+
ATOM 14 O ILE A 2 2.590 17.868 10.657 1.00 88.43 O
|
| 15 |
+
ATOM 15 C GLN A 3 -0.034 18.958 9.600 1.00 89.01 C
|
| 16 |
+
ATOM 16 CA GLN A 3 1.190 19.516 8.880 1.00 89.09 C
|
| 17 |
+
ATOM 17 CB GLN A 3 0.760 20.267 7.619 1.00 84.07 C
|
| 18 |
+
ATOM 18 CD GLN A 3 1.448 21.745 5.682 1.00 67.33 C
|
| 19 |
+
ATOM 19 CG GLN A 3 1.878 21.077 6.975 1.00 71.09 C
|
| 20 |
+
ATOM 20 N GLN A 3 2.134 18.453 8.548 1.00 86.98 N
|
| 21 |
+
ATOM 21 NE2 GLN A 3 2.324 22.573 5.123 1.00 58.86 N
|
| 22 |
+
ATOM 22 O GLN A 3 -0.741 19.693 10.294 1.00 87.32 O
|
| 23 |
+
ATOM 23 OE1 GLN A 3 0.338 21.518 5.190 1.00 69.15 O
|
| 24 |
+
ATOM 24 C ALA A 4 -1.159 16.699 11.469 1.00 91.80 C
|
| 25 |
+
ATOM 25 CA ALA A 4 -1.419 17.104 10.020 1.00 91.74 C
|
| 26 |
+
ATOM 26 CB ALA A 4 -1.867 15.894 9.205 1.00 89.51 C
|
| 27 |
+
ATOM 27 N ALA A 4 -0.231 17.710 9.424 1.00 91.39 N
|
| 28 |
+
ATOM 28 O ALA A 4 -2.088 16.335 12.194 1.00 90.59 O
|
| 29 |
+
ATOM 29 C GLU A 5 0.052 17.364 14.154 1.00 94.57 C
|
| 30 |
+
ATOM 30 CA GLU A 5 0.433 16.294 13.136 1.00 94.73 C
|
| 31 |
+
ATOM 31 CB GLU A 5 1.928 15.980 13.236 1.00 93.94 C
|
| 32 |
+
ATOM 32 CD GLU A 5 1.816 13.498 12.707 1.00 87.04 C
|
| 33 |
+
ATOM 33 CG GLU A 5 2.384 14.854 12.320 1.00 90.87 C
|
| 34 |
+
ATOM 34 N GLU A 5 0.086 16.708 11.779 1.00 94.36 N
|
| 35 |
+
ATOM 35 O GLU A 5 0.327 18.549 13.950 1.00 93.88 O
|
| 36 |
+
ATOM 36 OE1 GLU A 5 1.436 13.314 13.886 1.00 87.20 O
|
| 37 |
+
ATOM 37 OE2 GLU A 5 1.751 12.612 11.826 1.00 87.54 O
|
| 38 |
+
ATOM 38 C GLU A 6 0.211 18.554 17.020 1.00 95.02 C
|
| 39 |
+
ATOM 39 CA GLU A 6 -0.977 17.847 16.372 1.00 94.86 C
|
| 40 |
+
ATOM 40 CB GLU A 6 -1.784 17.096 17.434 1.00 93.24 C
|
| 41 |
+
ATOM 41 CD GLU A 6 -3.936 15.875 18.010 1.00 76.43 C
|
| 42 |
+
ATOM 42 CG GLU A 6 -3.128 16.584 16.935 1.00 82.37 C
|
| 43 |
+
ATOM 43 N GLU A 6 -0.538 16.935 15.320 1.00 94.77 N
|
| 44 |
+
ATOM 44 O GLU A 6 0.089 19.691 17.480 1.00 94.44 O
|
| 45 |
+
ATOM 45 OE1 GLU A 6 -3.363 15.518 19.064 1.00 74.94 O
|
| 46 |
+
ATOM 46 OE2 GLU A 6 -5.153 15.675 17.797 1.00 72.09 O
|
| 47 |
+
ATOM 47 C TRP A 7 3.259 19.378 16.822 1.00 95.37 C
|
| 48 |
+
ATOM 48 CA TRP A 7 2.491 18.424 17.731 1.00 95.83 C
|
| 49 |
+
ATOM 49 CB TRP A 7 3.407 17.283 18.184 1.00 95.25 C
|
| 50 |
+
ATOM 50 CD1 TRP A 7 2.989 14.991 17.105 1.00 87.78 C
|
| 51 |
+
ATOM 51 CD2 TRP A 7 4.474 16.267 16.019 1.00 89.01 C
|
| 52 |
+
ATOM 52 CE2 TRP A 7 4.338 15.043 15.327 1.00 90.81 C
|
| 53 |
+
ATOM 53 CE3 TRP A 7 5.356 17.235 15.519 1.00 90.88 C
|
| 54 |
+
ATOM 54 CG TRP A 7 3.602 16.212 17.152 1.00 93.03 C
|
| 55 |
+
ATOM 55 CH2 TRP A 7 5.912 15.723 13.696 1.00 89.54 C
|
| 56 |
+
ATOM 56 CZ2 TRP A 7 5.055 14.761 14.162 1.00 90.97 C
|
| 57 |
+
ATOM 57 CZ3 TRP A 7 6.068 16.952 14.360 1.00 90.38 C
|
| 58 |
+
ATOM 58 N TRP A 7 1.311 17.896 17.054 1.00 95.19 N
|
| 59 |
+
ATOM 59 NE1 TRP A 7 3.429 14.283 16.011 1.00 92.65 N
|
| 60 |
+
ATOM 60 O TRP A 7 4.254 19.976 17.237 1.00 94.26 O
|
| 61 |
+
ATOM 61 C TYR A 8 2.984 21.830 14.704 1.00 94.83 C
|
| 62 |
+
ATOM 62 CA TYR A 8 3.597 20.436 14.662 1.00 95.38 C
|
| 63 |
+
ATOM 63 CB TYR A 8 3.553 19.889 13.232 1.00 94.82 C
|
| 64 |
+
ATOM 64 CD1 TYR A 8 5.611 20.900 12.171 1.00 90.25 C
|
| 65 |
+
ATOM 65 CD2 TYR A 8 3.471 21.518 11.307 1.00 90.02 C
|
| 66 |
+
ATOM 66 CE1 TYR A 8 6.232 21.727 11.241 1.00 90.30 C
|
| 67 |
+
ATOM 67 CE2 TYR A 8 4.082 22.347 10.371 1.00 90.32 C
|
| 68 |
+
ATOM 68 CG TYR A 8 4.223 20.785 12.218 1.00 93.39 C
|
| 69 |
+
ATOM 69 CZ TYR A 8 5.461 22.444 10.346 1.00 89.58 C
|
| 70 |
+
ATOM 70 N TYR A 8 2.907 19.533 15.576 1.00 95.28 N
|
| 71 |
+
ATOM 71 O TYR A 8 1.815 22.011 14.355 1.00 93.68 O
|
| 72 |
+
ATOM 72 OH TYR A 8 6.072 23.263 9.423 1.00 82.70 O
|
| 73 |
+
ATOM 73 C PHE A 9 3.736 25.122 14.226 1.00 92.83 C
|
| 74 |
+
ATOM 74 CA PHE A 9 3.242 24.170 15.308 1.00 93.97 C
|
| 75 |
+
ATOM 75 CB PHE A 9 3.644 24.692 16.691 1.00 93.57 C
|
| 76 |
+
ATOM 76 CD1 PHE A 9 2.030 25.098 18.577 1.00 90.74 C
|
| 77 |
+
ATOM 77 CD2 PHE A 9 2.659 22.845 18.084 1.00 90.48 C
|
| 78 |
+
ATOM 78 CE1 PHE A 9 1.210 24.649 19.611 1.00 90.20 C
|
| 79 |
+
ATOM 79 CE2 PHE A 9 1.843 22.388 19.114 1.00 90.64 C
|
| 80 |
+
ATOM 80 CG PHE A 9 2.760 24.203 17.806 1.00 92.95 C
|
| 81 |
+
ATOM 81 CZ PHE A 9 1.120 23.292 19.877 1.00 89.78 C
|
| 82 |
+
ATOM 82 N PHE A 9 3.763 22.825 15.095 1.00 94.09 N
|
| 83 |
+
ATOM 83 O PHE A 9 3.402 26.308 14.235 1.00 90.72 O
|
| 84 |
+
ATOM 84 C GLY A 10 5.889 26.509 12.596 1.00 92.90 C
|
| 85 |
+
ATOM 85 CA GLY A 10 4.968 25.370 12.199 1.00 92.97 C
|
| 86 |
+
ATOM 86 N GLY A 10 4.521 24.576 13.332 1.00 93.23 N
|
| 87 |
+
ATOM 87 O GLY A 10 6.865 26.301 13.321 1.00 91.62 O
|
| 88 |
+
ATOM 88 C LYS A 11 6.077 29.664 13.531 1.00 91.42 C
|
| 89 |
+
ATOM 89 CA LYS A 11 6.436 28.893 12.264 1.00 92.03 C
|
| 90 |
+
ATOM 90 CB LYS A 11 6.378 29.822 11.051 1.00 90.29 C
|
| 91 |
+
ATOM 91 CD LYS A 11 6.904 30.203 8.618 1.00 79.39 C
|
| 92 |
+
ATOM 92 CE LYS A 11 7.426 29.581 7.331 1.00 73.25 C
|
| 93 |
+
ATOM 93 CG LYS A 11 6.950 29.216 9.778 1.00 83.74 C
|
| 94 |
+
ATOM 94 N LYS A 11 5.549 27.749 12.075 1.00 92.16 N
|
| 95 |
+
ATOM 95 NZ LYS A 11 7.341 30.529 6.181 1.00 63.12 N
|
| 96 |
+
ATOM 96 O LYS A 11 5.313 30.630 13.481 1.00 89.37 O
|
| 97 |
+
ATOM 97 C ILE A 12 7.613 30.196 16.470 1.00 92.72 C
|
| 98 |
+
ATOM 98 CA ILE A 12 6.226 29.941 15.885 1.00 92.81 C
|
| 99 |
+
ATOM 99 CB ILE A 12 5.331 29.225 16.923 1.00 91.92 C
|
| 100 |
+
ATOM 100 CD1 ILE A 12 5.408 27.363 18.680 1.00 84.81 C
|
| 101 |
+
ATOM 101 CG1 ILE A 12 5.992 27.925 17.391 1.00 88.74 C
|
| 102 |
+
ATOM 102 CG2 ILE A 12 3.940 28.954 16.340 1.00 88.61 C
|
| 103 |
+
ATOM 103 N ILE A 12 6.344 29.164 14.656 1.00 92.89 N
|
| 104 |
+
ATOM 104 O ILE A 12 8.531 29.396 16.277 1.00 91.72 O
|
| 105 |
+
ATOM 105 C THR A 13 9.399 30.885 18.935 1.00 92.81 C
|
| 106 |
+
ATOM 106 CA THR A 13 9.071 31.717 17.699 1.00 92.47 C
|
| 107 |
+
ATOM 107 CB THR A 13 9.087 33.213 18.065 1.00 91.32 C
|
| 108 |
+
ATOM 108 CG2 THR A 13 8.694 34.076 16.870 1.00 84.72 C
|
| 109 |
+
ATOM 109 N THR A 13 7.783 31.324 17.138 1.00 92.34 N
|
| 110 |
+
ATOM 110 O THR A 13 8.509 30.282 19.538 1.00 92.30 O
|
| 111 |
+
ATOM 111 OG1 THR A 13 8.163 33.448 19.134 1.00 85.26 O
|
| 112 |
+
ATOM 112 C ARG A 14 10.381 30.813 21.635 1.00 92.21 C
|
| 113 |
+
ATOM 113 CA ARG A 14 11.124 30.250 20.429 1.00 92.42 C
|
| 114 |
+
ATOM 114 CB ARG A 14 12.632 30.450 20.603 1.00 91.05 C
|
| 115 |
+
ATOM 115 CD ARG A 14 14.706 29.985 21.954 1.00 82.68 C
|
| 116 |
+
ATOM 116 CG ARG A 14 13.194 29.829 21.871 1.00 85.28 C
|
| 117 |
+
ATOM 117 CZ ARG A 14 16.140 28.424 23.227 1.00 75.34 C
|
| 118 |
+
ATOM 118 N ARG A 14 10.663 30.871 19.192 1.00 92.36 N
|
| 119 |
+
ATOM 119 NE ARG A 14 15.241 29.405 23.181 1.00 78.94 N
|
| 120 |
+
ATOM 120 NH1 ARG A 14 16.621 27.893 22.110 1.00 66.46 N
|
| 121 |
+
ATOM 121 NH2 ARG A 14 16.559 27.970 24.400 1.00 64.65 N
|
| 122 |
+
ATOM 122 O ARG A 14 9.933 30.060 22.503 1.00 91.32 O
|
| 123 |
+
ATOM 123 C ARG A 15 8.104 32.332 22.946 1.00 92.66 C
|
| 124 |
+
ATOM 124 CA ARG A 15 9.569 32.744 22.846 1.00 92.40 C
|
| 125 |
+
ATOM 125 CB ARG A 15 9.676 34.263 22.698 1.00 90.62 C
|
| 126 |
+
ATOM 126 CD ARG A 15 9.362 36.538 23.733 1.00 75.54 C
|
| 127 |
+
ATOM 127 CG ARG A 15 9.182 35.036 23.910 1.00 80.15 C
|
| 128 |
+
ATOM 128 CZ ARG A 15 8.927 38.602 25.023 1.00 65.97 C
|
| 129 |
+
ATOM 129 N ARG A 15 10.228 32.073 21.731 1.00 92.42 N
|
| 130 |
+
ATOM 130 NE ARG A 15 8.856 37.281 24.883 1.00 69.89 N
|
| 131 |
+
ATOM 131 NH1 ARG A 15 9.486 39.354 24.083 1.00 53.05 N
|
| 132 |
+
ATOM 132 NH2 ARG A 15 8.435 39.175 26.113 1.00 48.23 N
|
| 133 |
+
ATOM 133 O ARG A 15 7.588 32.113 24.043 1.00 91.96 O
|
| 134 |
+
ATOM 134 C GLU A 16 5.861 30.425 22.259 1.00 93.30 C
|
| 135 |
+
ATOM 135 CA GLU A 16 5.994 31.881 21.821 1.00 92.93 C
|
| 136 |
+
ATOM 136 CB GLU A 16 5.376 32.072 20.433 1.00 91.23 C
|
| 137 |
+
ATOM 137 CD GLU A 16 3.026 32.484 21.306 1.00 75.06 C
|
| 138 |
+
ATOM 138 CG GLU A 16 3.906 31.687 20.357 1.00 80.69 C
|
| 139 |
+
ATOM 139 N GLU A 16 7.390 32.307 21.823 1.00 93.01 N
|
| 140 |
+
ATOM 140 O GLU A 16 4.943 30.077 23.004 1.00 92.62 O
|
| 141 |
+
ATOM 141 OE1 GLU A 16 3.511 33.481 21.889 1.00 70.38 O
|
| 142 |
+
ATOM 142 OE2 GLU A 16 1.844 32.110 21.469 1.00 68.47 O
|
| 143 |
+
ATOM 143 C SER A 17 6.976 28.094 23.739 1.00 93.63 C
|
| 144 |
+
ATOM 144 CA SER A 17 6.794 28.209 22.229 1.00 93.95 C
|
| 145 |
+
ATOM 145 CB SER A 17 7.879 27.401 21.514 1.00 93.07 C
|
| 146 |
+
ATOM 146 N SER A 17 6.824 29.602 21.797 1.00 93.79 N
|
| 147 |
+
ATOM 147 O SER A 17 6.312 27.285 24.390 1.00 92.73 O
|
| 148 |
+
ATOM 148 OG SER A 17 9.168 27.784 21.962 1.00 82.54 O
|
| 149 |
+
ATOM 149 C GLU A 18 6.794 29.300 26.483 1.00 92.21 C
|
| 150 |
+
ATOM 150 CA GLU A 18 8.046 28.848 25.736 1.00 92.74 C
|
| 151 |
+
ATOM 151 CB GLU A 18 9.231 29.742 26.108 1.00 91.84 C
|
| 152 |
+
ATOM 152 CD GLU A 18 11.735 30.135 25.938 1.00 86.66 C
|
| 153 |
+
ATOM 153 CG GLU A 18 10.582 29.173 25.700 1.00 88.69 C
|
| 154 |
+
ATOM 154 N GLU A 18 7.831 28.856 24.293 1.00 92.85 N
|
| 155 |
+
ATOM 155 O GLU A 18 6.421 28.707 27.498 1.00 91.08 O
|
| 156 |
+
ATOM 156 OE1 GLU A 18 11.483 31.305 26.305 1.00 84.67 O
|
| 157 |
+
ATOM 157 OE2 GLU A 18 12.900 29.716 25.753 1.00 84.68 O
|
| 158 |
+
ATOM 158 C ARG A 19 3.910 29.717 26.703 1.00 91.58 C
|
| 159 |
+
ATOM 159 CA ARG A 19 4.967 30.814 26.638 1.00 91.60 C
|
| 160 |
+
ATOM 160 CB ARG A 19 4.420 32.025 25.881 1.00 90.21 C
|
| 161 |
+
ATOM 161 CD ARG A 19 2.663 33.823 25.723 1.00 77.95 C
|
| 162 |
+
ATOM 162 CG ARG A 19 3.268 32.724 26.586 1.00 82.67 C
|
| 163 |
+
ATOM 163 CZ ARG A 19 0.781 32.767 24.514 1.00 69.07 C
|
| 164 |
+
ATOM 164 N ARG A 19 6.191 30.325 26.011 1.00 91.94 N
|
| 165 |
+
ATOM 165 NE ARG A 19 2.009 33.279 24.537 1.00 71.86 N
|
| 166 |
+
ATOM 166 NH1 ARG A 19 0.047 32.720 25.620 1.00 54.05 N
|
| 167 |
+
ATOM 167 NH2 ARG A 19 0.284 32.300 23.379 1.00 49.34 N
|
| 168 |
+
ATOM 168 O ARG A 19 3.233 29.559 27.722 1.00 90.57 O
|
| 169 |
+
ATOM 169 C LEU A 20 3.159 26.705 26.533 1.00 92.21 C
|
| 170 |
+
ATOM 170 CA LEU A 20 2.760 27.866 25.627 1.00 92.30 C
|
| 171 |
+
ATOM 171 CB LEU A 20 2.594 27.373 24.188 1.00 91.68 C
|
| 172 |
+
ATOM 172 CD1 LEU A 20 2.081 27.825 21.776 1.00 87.08 C
|
| 173 |
+
ATOM 173 CD2 LEU A 20 0.515 28.634 23.563 1.00 86.80 C
|
| 174 |
+
ATOM 174 CG LEU A 20 1.971 28.359 23.200 1.00 89.74 C
|
| 175 |
+
ATOM 175 N LEU A 20 3.749 28.937 25.689 1.00 92.30 N
|
| 176 |
+
ATOM 176 O LEU A 20 2.315 26.141 27.233 1.00 91.41 O
|
| 177 |
+
ATOM 177 C LEU A 21 5.029 25.448 28.756 1.00 91.82 C
|
| 178 |
+
ATOM 178 CA LEU A 21 4.884 25.199 27.258 1.00 92.87 C
|
| 179 |
+
ATOM 179 CB LEU A 21 6.219 24.731 26.675 1.00 92.55 C
|
| 180 |
+
ATOM 180 CD1 LEU A 21 7.561 23.942 24.709 1.00 90.96 C
|
| 181 |
+
ATOM 181 CD2 LEU A 21 5.504 22.685 25.408 1.00 90.69 C
|
| 182 |
+
ATOM 182 CG LEU A 21 6.161 24.057 25.303 1.00 92.40 C
|
| 183 |
+
ATOM 183 N LEU A 21 4.420 26.401 26.574 1.00 92.86 N
|
| 184 |
+
ATOM 184 O LEU A 21 4.983 24.508 29.553 1.00 90.10 O
|
| 185 |
+
ATOM 185 C LEU A 22 4.127 27.214 31.263 1.00 88.45 C
|
| 186 |
+
ATOM 186 CA LEU A 22 5.458 27.020 30.545 1.00 89.77 C
|
| 187 |
+
ATOM 187 CB LEU A 22 6.316 28.281 30.687 1.00 88.66 C
|
| 188 |
+
ATOM 188 CD1 LEU A 22 8.479 29.503 30.350 1.00 82.49 C
|
| 189 |
+
ATOM 189 CD2 LEU A 22 8.491 27.160 31.248 1.00 82.17 C
|
| 190 |
+
ATOM 190 CG LEU A 22 7.792 28.143 30.313 1.00 86.33 C
|
| 191 |
+
ATOM 191 N LEU A 22 5.247 26.701 29.137 1.00 90.54 N
|
| 192 |
+
ATOM 192 O LEU A 22 4.100 27.547 32.451 1.00 85.54 O
|
| 193 |
+
ATOM 193 C ASN A 23 1.790 25.877 32.413 1.00 86.43 C
|
| 194 |
+
ATOM 194 CA ASN A 23 1.787 26.916 31.295 1.00 86.51 C
|
| 195 |
+
ATOM 195 CB ASN A 23 0.639 26.647 30.322 1.00 84.55 C
|
| 196 |
+
ATOM 196 CG ASN A 23 -0.724 26.807 30.966 1.00 77.46 C
|
| 197 |
+
ATOM 197 N ASN A 23 3.062 26.945 30.587 1.00 87.60 N
|
| 198 |
+
ATOM 198 ND2 ASN A 23 -1.726 27.141 30.162 1.00 69.28 N
|
| 199 |
+
ATOM 199 O ASN A 23 2.148 24.719 32.189 1.00 84.08 O
|
| 200 |
+
ATOM 200 OD1 ASN A 23 -0.875 26.632 32.179 1.00 71.11 O
|
| 201 |
+
ATOM 201 C ALA A 24 0.776 24.145 34.719 1.00 81.74 C
|
| 202 |
+
ATOM 202 CA ALA A 24 1.595 25.426 34.856 1.00 81.17 C
|
| 203 |
+
ATOM 203 CB ALA A 24 1.146 26.212 36.085 1.00 76.16 C
|
| 204 |
+
ATOM 204 N ALA A 24 1.485 26.250 33.656 1.00 81.35 N
|
| 205 |
+
ATOM 205 O ALA A 24 1.076 23.137 35.364 1.00 78.47 O
|
| 206 |
+
ATOM 206 C GLU A 25 -0.343 21.845 32.922 1.00 85.43 C
|
| 207 |
+
ATOM 207 CA GLU A 25 -1.006 22.912 33.789 1.00 84.06 C
|
| 208 |
+
ATOM 208 CB GLU A 25 -2.360 23.306 33.192 1.00 80.20 C
|
| 209 |
+
ATOM 209 CD GLU A 25 -4.578 24.493 33.544 1.00 68.62 C
|
| 210 |
+
ATOM 210 CG GLU A 25 -3.194 24.199 34.100 1.00 71.78 C
|
| 211 |
+
ATOM 211 N GLU A 25 -0.147 24.083 33.933 1.00 84.04 N
|
| 212 |
+
ATOM 212 O GLU A 25 -0.792 20.698 32.887 1.00 83.41 O
|
| 213 |
+
ATOM 213 OE1 GLU A 25 -4.826 24.207 32.351 1.00 66.48 O
|
| 214 |
+
ATOM 214 OE2 GLU A 25 -5.421 25.013 34.308 1.00 61.99 O
|
| 215 |
+
ATOM 215 C ASN A 26 2.322 20.361 32.241 1.00 86.18 C
|
| 216 |
+
ATOM 216 CA ASN A 26 1.423 21.290 31.431 1.00 87.02 C
|
| 217 |
+
ATOM 217 CB ASN A 26 2.233 21.997 30.342 1.00 85.65 C
|
| 218 |
+
ATOM 218 CG ASN A 26 1.355 22.633 29.281 1.00 84.83 C
|
| 219 |
+
ATOM 219 N ASN A 26 0.751 22.265 32.284 1.00 86.50 N
|
| 220 |
+
ATOM 220 ND2 ASN A 26 1.898 23.617 28.575 1.00 84.00 N
|
| 221 |
+
ATOM 221 O ASN A 26 3.164 20.823 33.014 1.00 83.71 O
|
| 222 |
+
ATOM 222 OD1 ASN A 26 0.199 22.243 29.100 1.00 83.96 O
|
| 223 |
+
ATOM 223 C PRO A 27 4.354 18.197 32.176 1.00 89.30 C
|
| 224 |
+
ATOM 224 CA PRO A 27 2.960 18.170 32.796 1.00 88.81 C
|
| 225 |
+
ATOM 225 CB PRO A 27 2.301 16.801 32.604 1.00 87.51 C
|
| 226 |
+
ATOM 226 CD PRO A 27 1.049 18.322 31.178 1.00 84.25 C
|
| 227 |
+
ATOM 227 CG PRO A 27 1.553 16.915 31.315 1.00 84.63 C
|
| 228 |
+
ATOM 228 N PRO A 27 2.028 19.088 32.135 1.00 88.61 N
|
| 229 |
+
ATOM 229 O PRO A 27 4.530 18.697 31.062 1.00 88.67 O
|
| 230 |
+
ATOM 230 C ARG A 28 6.577 16.608 31.230 1.00 90.94 C
|
| 231 |
+
ATOM 231 CA ARG A 28 6.603 17.504 32.463 1.00 90.16 C
|
| 232 |
+
ATOM 232 CB ARG A 28 7.474 16.873 33.552 1.00 88.60 C
|
| 233 |
+
ATOM 233 CD ARG A 28 9.778 16.231 34.340 1.00 80.27 C
|
| 234 |
+
ATOM 234 CG ARG A 28 8.955 16.837 33.212 1.00 82.80 C
|
| 235 |
+
ATOM 235 CZ ARG A 28 12.135 15.579 34.707 1.00 72.85 C
|
| 236 |
+
ATOM 236 N ARG A 28 5.254 17.748 32.963 1.00 89.78 N
|
| 237 |
+
ATOM 237 NE ARG A 28 11.207 16.260 34.041 1.00 75.12 N
|
| 238 |
+
ATOM 238 NH1 ARG A 28 11.801 14.801 35.730 1.00 62.02 N
|
| 239 |
+
ATOM 239 NH2 ARG A 28 13.407 15.678 34.350 1.00 59.07 N
|
| 240 |
+
ATOM 240 O ARG A 28 5.820 15.636 31.179 1.00 90.43 O
|
| 241 |
+
ATOM 241 C GLY A 29 6.457 16.770 27.872 1.00 93.18 C
|
| 242 |
+
ATOM 242 CA GLY A 29 7.428 16.281 28.930 1.00 92.78 C
|
| 243 |
+
ATOM 243 N GLY A 29 7.379 17.062 30.156 1.00 92.15 N
|
| 244 |
+
ATOM 244 O GLY A 29 6.364 16.187 26.789 1.00 92.71 O
|
| 245 |
+
ATOM 245 C THR A 30 5.747 19.042 26.062 1.00 94.70 C
|
| 246 |
+
ATOM 246 CA THR A 30 4.864 18.474 27.169 1.00 94.37 C
|
| 247 |
+
ATOM 247 CB THR A 30 3.989 19.596 27.758 1.00 93.46 C
|
| 248 |
+
ATOM 248 CG2 THR A 30 3.117 20.235 26.682 1.00 89.26 C
|
| 249 |
+
ATOM 249 N THR A 30 5.676 17.840 28.202 1.00 94.04 N
|
| 250 |
+
ATOM 250 O THR A 30 6.778 19.659 26.336 1.00 94.49 O
|
| 251 |
+
ATOM 251 OG1 THR A 30 3.146 19.050 28.779 1.00 88.13 O
|
| 252 |
+
ATOM 252 C PHE A 31 5.586 19.701 22.520 1.00 95.69 C
|
| 253 |
+
ATOM 253 CA PHE A 31 6.303 19.173 23.757 1.00 95.77 C
|
| 254 |
+
ATOM 254 CB PHE A 31 7.137 17.940 23.395 1.00 95.56 C
|
| 255 |
+
ATOM 255 CD1 PHE A 31 5.588 15.959 23.338 1.00 94.09 C
|
| 256 |
+
ATOM 256 CD2 PHE A 31 6.419 16.813 21.265 1.00 93.84 C
|
| 257 |
+
ATOM 257 CE1 PHE A 31 4.873 14.978 22.652 1.00 93.37 C
|
| 258 |
+
ATOM 258 CE2 PHE A 31 5.708 15.838 20.573 1.00 93.53 C
|
| 259 |
+
ATOM 259 CG PHE A 31 6.366 16.882 22.652 1.00 95.09 C
|
| 260 |
+
ATOM 260 CZ PHE A 31 4.936 14.920 21.269 1.00 92.80 C
|
| 261 |
+
ATOM 261 N PHE A 31 5.348 18.854 24.812 1.00 95.54 N
|
| 262 |
+
ATOM 262 O PHE A 31 4.375 19.526 22.375 1.00 95.39 O
|
| 263 |
+
ATOM 263 C LEU A 32 7.055 20.697 19.328 1.00 95.66 C
|
| 264 |
+
ATOM 264 CA LEU A 32 5.855 20.626 20.265 1.00 95.65 C
|
| 265 |
+
ATOM 265 CB LEU A 32 5.124 21.972 20.280 1.00 95.07 C
|
| 266 |
+
ATOM 266 CD1 LEU A 32 6.860 23.703 19.752 1.00 86.53 C
|
| 267 |
+
ATOM 267 CD2 LEU A 32 4.966 24.259 21.301 1.00 86.10 C
|
| 268 |
+
ATOM 268 CG LEU A 32 5.914 23.166 20.820 1.00 92.30 C
|
| 269 |
+
ATOM 269 N LEU A 32 6.269 20.256 21.614 1.00 95.55 N
|
| 270 |
+
ATOM 270 O LEU A 32 8.199 20.774 19.783 1.00 95.35 O
|
| 271 |
+
ATOM 271 C VAL A 33 7.540 21.979 16.219 1.00 95.49 C
|
| 272 |
+
ATOM 272 CA VAL A 33 7.825 20.722 17.039 1.00 95.79 C
|
| 273 |
+
ATOM 273 CB VAL A 33 7.866 19.482 16.119 1.00 95.30 C
|
| 274 |
+
ATOM 274 CG1 VAL A 33 8.827 19.707 14.952 1.00 92.73 C
|
| 275 |
+
ATOM 275 CG2 VAL A 33 8.267 18.242 16.914 1.00 92.38 C
|
| 276 |
+
ATOM 276 N VAL A 33 6.820 20.579 18.088 1.00 95.79 N
|
| 277 |
+
ATOM 277 O VAL A 33 6.398 22.222 15.821 1.00 94.83 O
|
| 278 |
+
ATOM 278 C ARG A 34 9.527 24.137 14.215 1.00 94.33 C
|
| 279 |
+
ATOM 279 CA ARG A 34 8.413 23.988 15.246 1.00 94.57 C
|
| 280 |
+
ATOM 280 CB ARG A 34 8.414 25.187 16.197 1.00 94.00 C
|
| 281 |
+
ATOM 281 CD ARG A 34 9.545 26.413 18.084 1.00 90.87 C
|
| 282 |
+
ATOM 282 CG ARG A 34 9.639 25.259 17.095 1.00 92.62 C
|
| 283 |
+
ATOM 283 CZ ARG A 34 11.910 26.912 18.605 1.00 87.40 C
|
| 284 |
+
ATOM 284 N ARG A 34 8.554 22.742 15.992 1.00 94.60 N
|
| 285 |
+
ATOM 285 NE ARG A 34 10.710 26.465 18.963 1.00 89.09 N
|
| 286 |
+
ATOM 286 NH1 ARG A 34 12.128 27.357 17.373 1.00 80.16 N
|
| 287 |
+
ATOM 287 NH2 ARG A 34 12.900 26.916 19.485 1.00 79.45 N
|
| 288 |
+
ATOM 288 O ARG A 34 10.528 23.418 14.266 1.00 93.66 O
|
| 289 |
+
ATOM 289 C GLU A 35 11.457 26.291 13.068 1.00 92.96 C
|
| 290 |
+
ATOM 290 CA GLU A 35 10.405 25.424 12.379 1.00 93.40 C
|
| 291 |
+
ATOM 291 CB GLU A 35 9.836 26.156 11.161 1.00 92.30 C
|
| 292 |
+
ATOM 292 CD GLU A 35 8.354 26.041 9.100 1.00 84.90 C
|
| 293 |
+
ATOM 293 CG GLU A 35 8.931 25.294 10.293 1.00 87.80 C
|
| 294 |
+
ATOM 294 N GLU A 35 9.337 25.057 13.303 1.00 93.52 N
|
| 295 |
+
ATOM 295 O GLU A 35 11.125 27.119 13.918 1.00 91.88 O
|
| 296 |
+
ATOM 296 OE1 GLU A 35 8.988 27.011 8.628 1.00 82.00 O
|
| 297 |
+
ATOM 297 OE2 GLU A 35 7.259 25.652 8.637 1.00 81.81 O
|
| 298 |
+
ATOM 298 C SER A 36 13.719 28.221 12.772 1.00 89.66 C
|
| 299 |
+
ATOM 299 CA SER A 36 13.765 26.789 13.295 1.00 90.19 C
|
| 300 |
+
ATOM 300 CB SER A 36 15.121 26.162 12.969 1.00 89.06 C
|
| 301 |
+
ATOM 301 N SER A 36 12.682 25.987 12.738 1.00 90.53 N
|
| 302 |
+
ATOM 302 O SER A 36 13.495 28.445 11.581 1.00 88.20 O
|
| 303 |
+
ATOM 303 OG SER A 36 16.180 26.995 13.413 1.00 84.72 O
|
| 304 |
+
ATOM 304 C GLU A 37 15.369 30.876 12.633 1.00 86.71 C
|
| 305 |
+
ATOM 305 CA GLU A 37 14.028 30.531 13.277 1.00 87.74 C
|
| 306 |
+
ATOM 306 CB GLU A 37 13.764 31.456 14.467 1.00 86.04 C
|
| 307 |
+
ATOM 307 CD GLU A 37 12.149 32.166 16.296 1.00 79.03 C
|
| 308 |
+
ATOM 308 CG GLU A 37 12.358 31.335 15.039 1.00 80.99 C
|
| 309 |
+
ATOM 309 N GLU A 37 13.988 29.133 13.695 1.00 88.51 N
|
| 310 |
+
ATOM 310 O GLU A 37 15.439 31.746 11.763 1.00 84.27 O
|
| 311 |
+
ATOM 311 OE1 GLU A 37 12.520 31.703 17.399 1.00 75.18 O
|
| 312 |
+
ATOM 312 OE2 GLU A 37 11.608 33.288 16.177 1.00 74.65 O
|
| 313 |
+
ATOM 313 C THR A 38 18.253 29.773 11.465 1.00 85.58 C
|
| 314 |
+
ATOM 314 CA THR A 38 17.703 30.602 12.623 1.00 86.46 C
|
| 315 |
+
ATOM 315 CB THR A 38 18.661 30.508 13.825 1.00 84.81 C
|
| 316 |
+
ATOM 316 CG2 THR A 38 18.240 31.458 14.941 1.00 76.40 C
|
| 317 |
+
ATOM 317 N THR A 38 16.360 30.163 12.982 1.00 87.33 N
|
| 318 |
+
ATOM 318 O THR A 38 19.202 30.185 10.797 1.00 83.12 O
|
| 319 |
+
ATOM 319 OG1 THR A 38 18.656 29.166 14.329 1.00 78.44 O
|
| 320 |
+
ATOM 320 C THR A 39 17.001 27.313 9.337 1.00 84.97 C
|
| 321 |
+
ATOM 321 CA THR A 39 18.147 27.690 10.271 1.00 85.15 C
|
| 322 |
+
ATOM 322 CB THR A 39 18.767 26.413 10.870 1.00 83.77 C
|
| 323 |
+
ATOM 323 CG2 THR A 39 19.416 25.558 9.787 1.00 79.08 C
|
| 324 |
+
ATOM 324 N THR A 39 17.684 28.594 11.318 1.00 85.53 N
|
| 325 |
+
ATOM 325 O THR A 39 16.046 26.652 9.752 1.00 83.37 O
|
| 326 |
+
ATOM 326 OG1 THR A 39 19.761 26.779 11.834 1.00 78.08 O
|
| 327 |
+
ATOM 327 C LYS A 40 15.978 25.976 6.883 1.00 83.87 C
|
| 328 |
+
ATOM 328 CA LYS A 40 16.073 27.476 7.144 1.00 84.03 C
|
| 329 |
+
ATOM 329 CB LYS A 40 16.366 28.218 5.840 1.00 81.74 C
|
| 330 |
+
ATOM 330 CD LYS A 40 15.555 28.963 3.575 1.00 73.53 C
|
| 331 |
+
ATOM 331 CE LYS A 40 14.445 28.859 2.539 1.00 64.80 C
|
| 332 |
+
ATOM 332 CG LYS A 40 15.242 28.137 4.817 1.00 76.18 C
|
| 333 |
+
ATOM 333 N LYS A 40 17.097 27.773 8.143 1.00 84.36 N
|
| 334 |
+
ATOM 334 NZ LYS A 40 14.742 29.678 1.325 1.00 60.41 N
|
| 335 |
+
ATOM 335 O LYS A 40 16.992 25.316 6.643 1.00 81.85 O
|
| 336 |
+
ATOM 336 C GLY A 41 14.707 23.240 7.830 1.00 83.83 C
|
| 337 |
+
ATOM 337 CA GLY A 41 14.499 24.161 6.644 1.00 83.47 C
|
| 338 |
+
ATOM 338 N GLY A 41 14.734 25.562 6.958 1.00 83.63 N
|
| 339 |
+
ATOM 339 O GLY A 41 14.441 22.040 7.746 1.00 82.36 O
|
| 340 |
+
ATOM 340 C ALA A 42 14.323 23.049 11.067 1.00 89.52 C
|
| 341 |
+
ATOM 341 CA ALA A 42 15.522 22.932 10.128 1.00 88.30 C
|
| 342 |
+
ATOM 342 CB ALA A 42 16.798 23.364 10.845 1.00 86.73 C
|
| 343 |
+
ATOM 343 N ALA A 42 15.322 23.727 8.920 1.00 88.11 N
|
| 344 |
+
ATOM 344 O ALA A 42 13.509 23.965 10.932 1.00 89.31 O
|
| 345 |
+
ATOM 345 C TYR A 43 13.685 22.139 14.338 1.00 93.51 C
|
| 346 |
+
ATOM 346 CA TYR A 43 13.106 22.135 12.928 1.00 93.50 C
|
| 347 |
+
ATOM 347 CB TYR A 43 12.201 20.913 12.740 1.00 92.88 C
|
| 348 |
+
ATOM 348 CD1 TYR A 43 10.331 21.497 11.147 1.00 88.79 C
|
| 349 |
+
ATOM 349 CD2 TYR A 43 12.125 20.142 10.338 1.00 88.70 C
|
| 350 |
+
ATOM 350 CE1 TYR A 43 9.717 21.440 9.900 1.00 88.79 C
|
| 351 |
+
ATOM 351 CE2 TYR A 43 11.520 20.079 9.088 1.00 88.96 C
|
| 352 |
+
ATOM 352 CG TYR A 43 11.541 20.849 11.384 1.00 91.42 C
|
| 353 |
+
ATOM 353 CZ TYR A 43 10.318 20.731 8.877 1.00 87.96 C
|
| 354 |
+
ATOM 354 N TYR A 43 14.166 22.148 11.927 1.00 93.12 N
|
| 355 |
+
ATOM 355 O TYR A 43 14.874 21.866 14.528 1.00 93.03 O
|
| 356 |
+
ATOM 356 OH TYR A 43 9.716 20.671 7.642 1.00 84.62 O
|
| 357 |
+
ATOM 357 C CYS A 44 12.192 21.646 17.498 1.00 95.05 C
|
| 358 |
+
ATOM 358 CA CYS A 44 13.243 22.384 16.678 1.00 94.83 C
|
| 359 |
+
ATOM 359 CB CYS A 44 13.414 23.806 17.214 1.00 93.33 C
|
| 360 |
+
ATOM 360 N CYS A 44 12.881 22.410 15.266 1.00 94.69 N
|
| 361 |
+
ATOM 361 O CYS A 44 10.994 21.779 17.243 1.00 94.67 O
|
| 362 |
+
ATOM 362 SG CYS A 44 14.808 24.695 16.488 1.00 64.45 S
|
| 363 |
+
ATOM 363 C LEU A 45 11.912 20.974 20.675 1.00 95.44 C
|
| 364 |
+
ATOM 364 CA LEU A 45 11.837 20.206 19.360 1.00 95.52 C
|
| 365 |
+
ATOM 365 CB LEU A 45 12.291 18.760 19.572 1.00 95.06 C
|
| 366 |
+
ATOM 366 CD1 LEU A 45 10.149 17.748 20.395 1.00 90.33 C
|
| 367 |
+
ATOM 367 CD2 LEU A 45 12.344 16.685 20.985 1.00 90.08 C
|
| 368 |
+
ATOM 368 CG LEU A 45 11.618 17.999 20.717 1.00 93.51 C
|
| 369 |
+
ATOM 369 N LEU A 45 12.649 20.851 18.334 1.00 95.40 N
|
| 370 |
+
ATOM 370 O LEU A 45 13.002 21.199 21.206 1.00 95.02 O
|
| 371 |
+
ATOM 371 C SER A 46 10.003 21.251 23.510 1.00 94.77 C
|
| 372 |
+
ATOM 372 CA SER A 46 10.740 22.104 22.485 1.00 94.94 C
|
| 373 |
+
ATOM 373 CB SER A 46 10.043 23.457 22.338 1.00 94.33 C
|
| 374 |
+
ATOM 374 N SER A 46 10.822 21.428 21.194 1.00 94.82 N
|
| 375 |
+
ATOM 375 O SER A 46 8.897 20.774 23.248 1.00 94.23 O
|
| 376 |
+
ATOM 376 OG SER A 46 10.760 24.300 21.453 1.00 89.32 O
|
| 377 |
+
ATOM 377 C VAL A 47 10.061 20.863 27.014 1.00 93.92 C
|
| 378 |
+
ATOM 378 CA VAL A 47 10.041 20.186 25.646 1.00 94.31 C
|
| 379 |
+
ATOM 379 CB VAL A 47 10.831 18.858 25.697 1.00 93.34 C
|
| 380 |
+
ATOM 380 CG1 VAL A 47 10.127 17.846 26.599 1.00 84.34 C
|
| 381 |
+
ATOM 381 CG2 VAL A 47 11.010 18.290 24.289 1.00 83.70 C
|
| 382 |
+
ATOM 382 N VAL A 47 10.581 21.092 24.638 1.00 94.35 N
|
| 383 |
+
ATOM 383 O VAL A 47 11.076 21.437 27.415 1.00 92.87 O
|
| 384 |
+
ATOM 384 C SER A 48 9.562 20.397 30.063 1.00 91.98 C
|
| 385 |
+
ATOM 385 CA SER A 48 8.881 21.336 29.073 1.00 92.38 C
|
| 386 |
+
ATOM 386 CB SER A 48 7.430 21.568 29.493 1.00 91.01 C
|
| 387 |
+
ATOM 387 N SER A 48 8.943 20.808 27.714 1.00 92.72 N
|
| 388 |
+
ATOM 388 O SER A 48 9.447 19.175 29.947 1.00 90.69 O
|
| 389 |
+
ATOM 389 OG SER A 48 6.729 20.338 29.580 1.00 76.79 O
|
| 390 |
+
ATOM 390 C ASP A 49 10.882 21.032 33.306 1.00 88.72 C
|
| 391 |
+
ATOM 391 CA ASP A 49 10.988 20.282 31.980 1.00 89.87 C
|
| 392 |
+
ATOM 392 CB ASP A 49 12.458 20.051 31.622 1.00 88.88 C
|
| 393 |
+
ATOM 393 CG ASP A 49 13.097 18.935 32.430 1.00 86.53 C
|
| 394 |
+
ATOM 394 N ASP A 49 10.309 21.007 30.910 1.00 90.50 N
|
| 395 |
+
ATOM 395 O ASP A 49 10.511 22.208 33.332 1.00 86.65 O
|
| 396 |
+
ATOM 396 OD1 ASP A 49 12.365 18.153 33.074 1.00 85.23 O
|
| 397 |
+
ATOM 397 OD2 ASP A 49 14.343 18.838 32.425 1.00 84.15 O
|
| 398 |
+
ATOM 398 C PHE A 50 12.279 20.482 36.420 1.00 84.40 C
|
| 399 |
+
ATOM 399 CA PHE A 50 11.025 20.908 35.668 1.00 85.76 C
|
| 400 |
+
ATOM 400 CB PHE A 50 9.776 20.486 36.448 1.00 83.55 C
|
| 401 |
+
ATOM 401 CD1 PHE A 50 9.102 22.356 37.991 1.00 74.12 C
|
| 402 |
+
ATOM 402 CD2 PHE A 50 10.165 20.432 38.931 1.00 74.56 C
|
| 403 |
+
ATOM 403 CE1 PHE A 50 9.011 22.931 39.257 1.00 73.61 C
|
| 404 |
+
ATOM 404 CE2 PHE A 50 10.077 20.999 40.199 1.00 73.79 C
|
| 405 |
+
ATOM 405 CG PHE A 50 9.679 21.104 37.818 1.00 78.83 C
|
| 406 |
+
ATOM 406 CZ PHE A 50 9.500 22.249 40.359 1.00 70.53 C
|
| 407 |
+
ATOM 407 N PHE A 50 11.007 20.337 34.325 1.00 86.19 N
|
| 408 |
+
ATOM 408 O PHE A 50 12.607 19.296 36.471 1.00 81.30 O
|
| 409 |
+
ATOM 409 C ASP A 51 14.157 21.917 38.925 1.00 82.73 C
|
| 410 |
+
ATOM 410 CA ASP A 51 14.324 21.230 37.571 1.00 82.24 C
|
| 411 |
+
ATOM 411 CB ASP A 51 15.583 21.746 36.871 1.00 79.02 C
|
| 412 |
+
ATOM 412 CG ASP A 51 16.838 21.578 37.709 1.00 71.24 C
|
| 413 |
+
ATOM 413 N ASP A 51 13.149 21.436 36.730 1.00 82.40 N
|
| 414 |
+
ATOM 414 O ASP A 51 13.647 23.036 39.000 1.00 80.93 O
|
| 415 |
+
ATOM 415 OD1 ASP A 51 17.151 22.473 38.524 1.00 64.71 O
|
| 416 |
+
ATOM 416 OD2 ASP A 51 17.522 20.544 37.549 1.00 67.74 O
|
| 417 |
+
ATOM 417 C ASN A 52 14.927 23.046 41.643 1.00 79.87 C
|
| 418 |
+
ATOM 418 CA ASN A 52 14.251 21.691 41.460 1.00 80.33 C
|
| 419 |
+
ATOM 419 CB ASN A 52 14.774 20.692 42.493 1.00 76.29 C
|
| 420 |
+
ATOM 420 CG ASN A 52 13.904 19.456 42.603 1.00 70.54 C
|
| 421 |
+
ATOM 421 N ASN A 52 14.440 21.176 40.107 1.00 79.71 N
|
| 422 |
+
ATOM 422 ND2 ASN A 52 14.492 18.354 43.054 1.00 67.39 N
|
| 423 |
+
ATOM 423 O ASN A 52 14.411 23.912 42.352 1.00 77.32 O
|
| 424 |
+
ATOM 424 OD1 ASN A 52 12.712 19.490 42.284 1.00 68.61 O
|
| 425 |
+
ATOM 425 C ALA A 53 16.203 25.512 40.285 1.00 79.94 C
|
| 426 |
+
ATOM 426 CA ALA A 53 16.763 24.401 41.167 1.00 80.63 C
|
| 427 |
+
ATOM 427 CB ALA A 53 18.235 24.158 40.843 1.00 76.62 C
|
| 428 |
+
ATOM 428 N ALA A 53 15.996 23.167 41.007 1.00 80.10 N
|
| 429 |
+
ATOM 429 O ALA A 53 16.066 26.655 40.728 1.00 78.00 O
|
| 430 |
+
ATOM 430 C LYS A 54 13.919 26.466 37.981 1.00 80.07 C
|
| 431 |
+
ATOM 431 CA LYS A 54 15.430 26.315 38.124 1.00 79.81 C
|
| 432 |
+
ATOM 432 CB LYS A 54 16.053 25.969 36.771 1.00 76.95 C
|
| 433 |
+
ATOM 433 CD LYS A 54 18.131 25.713 35.374 1.00 68.60 C
|
| 434 |
+
ATOM 434 CE LYS A 54 19.654 25.713 35.371 1.00 61.10 C
|
| 435 |
+
ATOM 435 CG LYS A 54 17.573 26.040 36.752 1.00 71.11 C
|
| 436 |
+
ATOM 436 N LYS A 54 15.766 25.299 39.118 1.00 80.28 N
|
| 437 |
+
ATOM 437 NZ LYS A 54 20.207 25.308 34.044 1.00 55.10 N
|
| 438 |
+
ATOM 438 O LYS A 54 13.434 27.495 37.507 1.00 77.48 O
|
| 439 |
+
ATOM 439 C GLY A 55 11.389 25.076 36.917 1.00 83.66 C
|
| 440 |
+
ATOM 440 CA GLY A 55 11.762 25.469 38.333 1.00 83.29 C
|
| 441 |
+
ATOM 441 N GLY A 55 13.196 25.446 38.575 1.00 83.03 N
|
| 442 |
+
ATOM 442 O GLY A 55 12.101 24.302 36.274 1.00 81.40 O
|
| 443 |
+
ATOM 443 C LEU A 56 10.616 25.766 34.052 1.00 86.31 C
|
| 444 |
+
ATOM 444 CA LEU A 56 9.744 25.140 35.135 1.00 85.70 C
|
| 445 |
+
ATOM 445 CB LEU A 56 8.301 25.631 34.991 1.00 82.97 C
|
| 446 |
+
ATOM 446 CD1 LEU A 56 5.929 25.615 35.803 1.00 68.36 C
|
| 447 |
+
ATOM 447 CD2 LEU A 56 7.016 23.475 35.073 1.00 68.72 C
|
| 448 |
+
ATOM 448 CG LEU A 56 7.234 24.830 35.739 1.00 75.36 C
|
| 449 |
+
ATOM 449 N LEU A 56 10.260 25.455 36.463 1.00 85.56 N
|
| 450 |
+
ATOM 450 O LEU A 56 10.954 26.950 34.126 1.00 84.51 O
|
| 451 |
+
ATOM 451 C ASN A 57 11.570 24.695 30.718 1.00 90.72 C
|
| 452 |
+
ATOM 452 CA ASN A 57 11.851 25.476 31.998 1.00 89.81 C
|
| 453 |
+
ATOM 453 CB ASN A 57 13.343 25.426 32.334 1.00 88.00 C
|
| 454 |
+
ATOM 454 CG ASN A 57 13.837 24.015 32.588 1.00 81.00 C
|
| 455 |
+
ATOM 455 N ASN A 57 11.058 24.977 33.116 1.00 89.71 N
|
| 456 |
+
ATOM 456 ND2 ASN A 57 14.212 23.733 33.830 1.00 74.93 N
|
| 457 |
+
ATOM 457 O ASN A 57 10.806 23.729 30.730 1.00 90.11 O
|
| 458 |
+
ATOM 458 OD1 ASN A 57 13.883 23.187 31.675 1.00 76.16 O
|
| 459 |
+
ATOM 459 C VAL A 58 13.185 24.263 27.706 1.00 91.92 C
|
| 460 |
+
ATOM 460 CA VAL A 58 11.823 24.540 28.338 1.00 92.09 C
|
| 461 |
+
ATOM 461 CB VAL A 58 10.972 25.426 27.401 1.00 91.16 C
|
| 462 |
+
ATOM 462 CG1 VAL A 58 10.833 24.778 26.024 1.00 86.26 C
|
| 463 |
+
ATOM 463 CG2 VAL A 58 9.597 25.685 28.014 1.00 85.49 C
|
| 464 |
+
ATOM 464 N VAL A 58 12.001 25.161 29.646 1.00 91.68 N
|
| 465 |
+
ATOM 465 O VAL A 58 14.049 25.142 27.666 1.00 91.01 O
|
| 466 |
+
ATOM 466 C LYS A 59 14.351 22.653 25.056 1.00 92.96 C
|
| 467 |
+
ATOM 467 CA LYS A 59 14.625 22.712 26.556 1.00 92.48 C
|
| 468 |
+
ATOM 468 CB LYS A 59 15.163 21.367 27.045 1.00 90.92 C
|
| 469 |
+
ATOM 469 CD LYS A 59 16.728 22.234 28.816 1.00 76.23 C
|
| 470 |
+
ATOM 470 CE LYS A 59 17.101 22.204 30.291 1.00 68.22 C
|
| 471 |
+
ATOM 471 CG LYS A 59 15.527 21.345 28.522 1.00 80.83 C
|
| 472 |
+
ATOM 472 N LYS A 59 13.421 23.081 27.296 1.00 92.45 N
|
| 473 |
+
ATOM 473 NZ LYS A 59 18.299 23.046 30.578 1.00 59.70 N
|
| 474 |
+
ATOM 474 O LYS A 59 13.324 22.121 24.627 1.00 92.51 O
|
| 475 |
+
ATOM 475 C HIS A 60 16.196 22.362 22.215 1.00 92.83 C
|
| 476 |
+
ATOM 476 CA HIS A 60 15.123 23.231 22.864 1.00 93.40 C
|
| 477 |
+
ATOM 477 CB HIS A 60 15.227 24.666 22.345 1.00 92.59 C
|
| 478 |
+
ATOM 478 CD2 HIS A 60 14.427 26.465 24.035 1.00 88.09 C
|
| 479 |
+
ATOM 479 CE1 HIS A 60 12.355 26.644 23.344 1.00 88.56 C
|
| 480 |
+
ATOM 480 CG HIS A 60 14.267 25.610 22.998 1.00 90.93 C
|
| 481 |
+
ATOM 481 N HIS A 60 15.231 23.204 24.317 1.00 93.07 N
|
| 482 |
+
ATOM 482 ND1 HIS A 60 12.959 25.744 22.585 1.00 87.94 N
|
| 483 |
+
ATOM 483 NE2 HIS A 60 13.224 27.096 24.231 1.00 89.60 N
|
| 484 |
+
ATOM 484 O HIS A 60 17.378 22.478 22.544 1.00 91.81 O
|
| 485 |
+
ATOM 485 C TYR A 61 16.541 20.825 19.163 1.00 93.38 C
|
| 486 |
+
ATOM 486 CA TYR A 61 16.646 20.607 20.667 1.00 93.71 C
|
| 487 |
+
ATOM 487 CB TYR A 61 16.345 19.145 21.005 1.00 93.42 C
|
| 488 |
+
ATOM 488 CD1 TYR A 61 17.666 18.430 23.035 1.00 91.92 C
|
| 489 |
+
ATOM 489 CD2 TYR A 61 15.345 18.920 23.311 1.00 91.68 C
|
| 490 |
+
ATOM 490 CE1 TYR A 61 17.772 18.134 24.391 1.00 91.01 C
|
| 491 |
+
ATOM 491 CE2 TYR A 61 15.439 18.626 24.667 1.00 91.12 C
|
| 492 |
+
ATOM 492 CG TYR A 61 16.454 18.826 22.477 1.00 93.01 C
|
| 493 |
+
ATOM 493 CZ TYR A 61 16.655 18.235 25.197 1.00 90.66 C
|
| 494 |
+
ATOM 494 N TYR A 61 15.741 21.496 21.387 1.00 93.61 N
|
| 495 |
+
ATOM 495 O TYR A 61 15.460 20.694 18.583 1.00 92.66 O
|
| 496 |
+
ATOM 496 OH TYR A 61 16.753 17.943 26.539 1.00 88.18 O
|
| 497 |
+
ATOM 497 C LYS A 62 17.479 19.883 16.407 1.00 92.83 C
|
| 498 |
+
ATOM 498 CA LYS A 62 17.639 21.243 17.081 1.00 92.65 C
|
| 499 |
+
ATOM 499 CB LYS A 62 18.929 21.914 16.605 1.00 91.13 C
|
| 500 |
+
ATOM 500 CD LYS A 62 20.148 23.111 14.757 1.00 80.19 C
|
| 501 |
+
ATOM 501 CE LYS A 62 20.095 23.568 13.305 1.00 71.73 C
|
| 502 |
+
ATOM 502 CG LYS A 62 18.927 22.279 15.128 1.00 83.72 C
|
| 503 |
+
ATOM 503 N LYS A 62 17.637 21.113 18.535 1.00 92.67 N
|
| 504 |
+
ATOM 504 NZ LYS A 62 21.243 24.459 12.961 1.00 63.79 N
|
| 505 |
+
ATOM 505 O LYS A 62 18.184 18.930 16.744 1.00 92.18 O
|
| 506 |
+
ATOM 506 C ILE A 63 17.008 18.924 13.275 1.00 92.02 C
|
| 507 |
+
ATOM 507 CA ILE A 63 16.329 18.651 14.617 1.00 93.31 C
|
| 508 |
+
ATOM 508 CB ILE A 63 14.842 18.291 14.401 1.00 92.97 C
|
| 509 |
+
ATOM 509 CD1 ILE A 63 12.628 18.035 15.664 1.00 90.84 C
|
| 510 |
+
ATOM 510 CG1 ILE A 63 14.147 18.058 15.748 1.00 92.14 C
|
| 511 |
+
ATOM 511 CG2 ILE A 63 14.710 17.060 13.498 1.00 91.73 C
|
| 512 |
+
ATOM 512 N ILE A 63 16.475 19.811 15.488 1.00 93.43 N
|
| 513 |
+
ATOM 513 O ILE A 63 16.596 19.821 12.536 1.00 90.05 O
|
| 514 |
+
ATOM 514 C ARG A 64 18.288 17.320 10.754 1.00 89.78 C
|
| 515 |
+
ATOM 515 CA ARG A 64 18.751 18.322 11.808 1.00 89.75 C
|
| 516 |
+
ATOM 516 CB ARG A 64 20.252 18.161 12.058 1.00 87.83 C
|
| 517 |
+
ATOM 517 CD ARG A 64 22.309 18.947 13.282 1.00 79.18 C
|
| 518 |
+
ATOM 518 CG ARG A 64 20.828 19.186 13.023 1.00 80.68 C
|
| 519 |
+
ATOM 519 CZ ARG A 64 24.131 19.979 14.596 1.00 69.40 C
|
| 520 |
+
ATOM 520 N ARG A 64 18.003 18.158 13.050 1.00 90.30 N
|
| 521 |
+
ATOM 521 NE ARG A 64 22.864 19.943 14.194 1.00 72.95 N
|
| 522 |
+
ATOM 522 NH1 ARG A 64 25.004 19.071 14.172 1.00 62.62 N
|
| 523 |
+
ATOM 523 NH2 ARG A 64 24.531 20.929 15.428 1.00 59.97 N
|
| 524 |
+
ATOM 524 O ARG A 64 17.790 16.243 11.091 1.00 88.61 O
|
| 525 |
+
ATOM 525 C LYS A 65 19.299 16.507 7.647 1.00 86.69 C
|
| 526 |
+
ATOM 526 CA LYS A 65 18.042 16.906 8.414 1.00 87.24 C
|
| 527 |
+
ATOM 527 CB LYS A 65 17.069 17.632 7.483 1.00 85.15 C
|
| 528 |
+
ATOM 528 CD LYS A 65 15.444 17.498 5.565 1.00 77.93 C
|
| 529 |
+
ATOM 529 CE LYS A 65 14.850 16.612 4.478 1.00 71.42 C
|
| 530 |
+
ATOM 530 CG LYS A 65 16.491 16.753 6.384 1.00 79.22 C
|
| 531 |
+
ATOM 531 N LYS A 65 18.370 17.743 9.564 1.00 87.87 N
|
| 532 |
+
ATOM 532 NZ LYS A 65 13.925 17.375 3.587 1.00 67.05 N
|
| 533 |
+
ATOM 533 O LYS A 65 20.142 17.353 7.343 1.00 84.65 O
|
| 534 |
+
ATOM 534 C LEU A 66 20.262 15.068 5.080 1.00 85.68 C
|
| 535 |
+
ATOM 535 CA LEU A 66 20.515 14.778 6.555 1.00 86.11 C
|
| 536 |
+
ATOM 536 CB LEU A 66 20.724 13.276 6.763 1.00 84.46 C
|
| 537 |
+
ATOM 537 CD1 LEU A 66 21.084 11.329 8.302 1.00 74.32 C
|
| 538 |
+
ATOM 538 CD2 LEU A 66 22.625 13.306 8.402 1.00 74.37 C
|
| 539 |
+
ATOM 539 CG LEU A 66 21.193 12.842 8.153 1.00 79.46 C
|
| 540 |
+
ATOM 540 N LEU A 66 19.410 15.260 7.377 1.00 86.48 N
|
| 541 |
+
ATOM 541 O LEU A 66 19.112 15.207 4.658 1.00 83.74 O
|
| 542 |
+
ATOM 542 C ASP A 67 20.353 14.190 2.251 1.00 82.29 C
|
| 543 |
+
ATOM 543 CA ASP A 67 21.188 15.320 2.850 1.00 82.90 C
|
| 544 |
+
ATOM 544 CB ASP A 67 22.564 15.367 2.181 1.00 80.04 C
|
| 545 |
+
ATOM 545 CG ASP A 67 23.343 16.626 2.518 1.00 74.19 C
|
| 546 |
+
ATOM 546 N ASP A 67 21.326 15.161 4.295 1.00 82.66 N
|
| 547 |
+
ATOM 547 O ASP A 67 19.617 14.400 1.285 1.00 80.22 O
|
| 548 |
+
ATOM 548 OD1 ASP A 67 22.724 17.646 2.890 1.00 72.15 O
|
| 549 |
+
ATOM 549 OD2 ASP A 67 24.588 16.598 2.408 1.00 76.68 O
|
| 550 |
+
ATOM 550 C SER A 68 18.312 11.889 2.761 1.00 81.95 C
|
| 551 |
+
ATOM 551 CA SER A 68 19.782 11.841 2.358 1.00 82.97 C
|
| 552 |
+
ATOM 552 CB SER A 68 20.422 10.556 2.888 1.00 80.45 C
|
| 553 |
+
ATOM 553 N SER A 68 20.503 13.011 2.846 1.00 83.92 N
|
| 554 |
+
ATOM 554 O SER A 68 17.522 11.035 2.351 1.00 78.68 O
|
| 555 |
+
ATOM 555 OG SER A 68 20.405 10.534 4.305 1.00 72.50 O
|
| 556 |
+
ATOM 556 C GLY A 69 16.264 12.679 5.350 1.00 82.79 C
|
| 557 |
+
ATOM 557 CA GLY A 69 16.556 13.117 3.927 1.00 83.01 C
|
| 558 |
+
ATOM 558 N GLY A 69 17.948 12.936 3.548 1.00 83.02 N
|
| 559 |
+
ATOM 559 O GLY A 69 15.141 12.839 5.835 1.00 79.85 O
|
| 560 |
+
ATOM 560 C GLY A 70 16.957 12.753 8.471 1.00 87.55 C
|
| 561 |
+
ATOM 561 CA GLY A 70 16.925 11.626 7.456 1.00 87.33 C
|
| 562 |
+
ATOM 562 N GLY A 70 17.133 12.080 6.090 1.00 87.04 N
|
| 563 |
+
ATOM 563 O GLY A 70 17.590 13.785 8.240 1.00 85.63 O
|
| 564 |
+
ATOM 564 C PHE A 71 16.844 13.023 11.931 1.00 91.09 C
|
| 565 |
+
ATOM 565 CA PHE A 71 16.158 13.544 10.673 1.00 91.32 C
|
| 566 |
+
ATOM 566 CB PHE A 71 14.706 13.917 10.984 1.00 90.38 C
|
| 567 |
+
ATOM 567 CD1 PHE A 71 14.006 15.916 9.627 1.00 86.34 C
|
| 568 |
+
ATOM 568 CD2 PHE A 71 13.266 13.752 8.931 1.00 86.73 C
|
| 569 |
+
ATOM 569 CE1 PHE A 71 13.333 16.497 8.555 1.00 88.04 C
|
| 570 |
+
ATOM 570 CE2 PHE A 71 12.591 14.325 7.857 1.00 87.97 C
|
| 571 |
+
ATOM 571 CG PHE A 71 13.978 14.541 9.825 1.00 88.94 C
|
| 572 |
+
ATOM 572 CZ PHE A 71 12.625 15.697 7.671 1.00 87.02 C
|
| 573 |
+
ATOM 573 N PHE A 71 16.217 12.555 9.604 1.00 90.37 N
|
| 574 |
+
ATOM 574 O PHE A 71 16.793 11.825 12.220 1.00 90.21 O
|
| 575 |
+
ATOM 575 C TYR A 72 18.272 14.680 14.781 1.00 91.02 C
|
| 576 |
+
ATOM 576 CA TYR A 72 18.047 13.500 13.843 1.00 91.12 C
|
| 577 |
+
ATOM 577 CB TYR A 72 19.377 12.794 13.562 1.00 90.11 C
|
| 578 |
+
ATOM 578 CD1 TYR A 72 20.442 13.965 11.593 1.00 84.48 C
|
| 579 |
+
ATOM 579 CD2 TYR A 72 21.407 14.282 13.755 1.00 85.01 C
|
| 580 |
+
ATOM 580 CE1 TYR A 72 21.408 14.794 11.032 1.00 84.83 C
|
| 581 |
+
ATOM 581 CE2 TYR A 72 22.377 15.112 13.205 1.00 85.43 C
|
| 582 |
+
ATOM 582 CG TYR A 72 20.427 13.696 12.959 1.00 87.83 C
|
| 583 |
+
ATOM 583 CZ TYR A 72 22.370 15.362 11.845 1.00 82.84 C
|
| 584 |
+
ATOM 584 N TYR A 72 17.425 13.935 12.597 1.00 90.73 N
|
| 585 |
+
ATOM 585 O TYR A 72 18.366 15.826 14.336 1.00 90.10 O
|
| 586 |
+
ATOM 586 OH TYR A 72 23.329 16.184 11.296 1.00 78.62 O
|
| 587 |
+
ATOM 587 C ILE A 73 20.128 14.876 17.568 1.00 87.75 C
|
| 588 |
+
ATOM 588 CA ILE A 73 18.698 15.214 17.149 1.00 90.73 C
|
| 589 |
+
ATOM 589 CB ILE A 73 17.757 15.175 18.374 1.00 89.39 C
|
| 590 |
+
ATOM 590 CD1 ILE A 73 15.333 15.580 19.097 1.00 81.65 C
|
| 591 |
+
ATOM 591 CG1 ILE A 73 16.387 15.759 18.013 1.00 84.01 C
|
| 592 |
+
ATOM 592 CG2 ILE A 73 18.378 15.927 19.555 1.00 82.71 C
|
| 593 |
+
ATOM 593 N ILE A 73 18.257 14.292 16.108 1.00 90.71 N
|
| 594 |
+
ATOM 594 O ILE A 73 20.975 15.765 17.680 1.00 83.89 O
|
| 595 |
+
ATOM 595 C THR A 74 22.099 12.194 16.851 1.00 84.89 C
|
| 596 |
+
ATOM 596 CA THR A 74 21.699 13.052 18.048 1.00 84.69 C
|
| 597 |
+
ATOM 597 CB THR A 74 21.770 12.209 19.334 1.00 82.27 C
|
| 598 |
+
ATOM 598 CG2 THR A 74 21.180 12.965 20.521 1.00 71.58 C
|
| 599 |
+
ATOM 599 N THR A 74 20.366 13.615 17.858 1.00 85.77 N
|
| 600 |
+
ATOM 600 O THR A 74 21.272 11.466 16.298 1.00 82.56 O
|
| 601 |
+
ATOM 601 OG1 THR A 74 21.037 10.993 19.144 1.00 71.84 O
|
| 602 |
+
ATOM 602 C SER A 75 23.673 10.096 15.283 1.00 80.03 C
|
| 603 |
+
ATOM 603 CA SER A 75 23.752 11.614 15.160 1.00 79.69 C
|
| 604 |
+
ATOM 604 CB SER A 75 25.183 12.033 14.822 1.00 75.80 C
|
| 605 |
+
ATOM 605 N SER A 75 23.303 12.267 16.386 1.00 79.74 N
|
| 606 |
+
ATOM 606 O SER A 75 23.705 9.385 14.277 1.00 77.03 O
|
| 607 |
+
ATOM 607 OG SER A 75 26.057 11.756 15.903 1.00 68.31 O
|
| 608 |
+
ATOM 608 C ARG A 76 22.175 7.461 16.219 1.00 82.67 C
|
| 609 |
+
ATOM 609 CA ARG A 76 23.521 8.079 16.578 1.00 82.29 C
|
| 610 |
+
ATOM 610 CB ARG A 76 23.883 7.741 18.026 1.00 78.87 C
|
| 611 |
+
ATOM 611 CD ARG A 76 25.642 7.676 19.828 1.00 67.64 C
|
| 612 |
+
ATOM 612 CG ARG A 76 25.311 8.103 18.405 1.00 70.84 C
|
| 613 |
+
ATOM 613 CZ ARG A 76 27.501 7.947 21.436 1.00 60.24 C
|
| 614 |
+
ATOM 614 N ARG A 76 23.506 9.524 16.377 1.00 82.62 N
|
| 615 |
+
ATOM 615 NE ARG A 76 26.979 8.110 20.224 1.00 58.37 N
|
| 616 |
+
ATOM 616 NH1 ARG A 76 26.805 7.354 22.400 1.00 46.08 N
|
| 617 |
+
ATOM 617 NH2 ARG A 76 28.728 8.380 21.688 1.00 41.49 N
|
| 618 |
+
ATOM 618 O ARG A 76 22.094 6.270 15.912 1.00 80.20 O
|
| 619 |
+
ATOM 619 C THR A 77 19.213 8.622 14.877 1.00 86.08 C
|
| 620 |
+
ATOM 620 CA THR A 77 19.909 7.754 15.921 1.00 85.88 C
|
| 621 |
+
ATOM 621 CB THR A 77 19.053 7.701 17.200 1.00 83.31 C
|
| 622 |
+
ATOM 622 CG2 THR A 77 17.731 6.984 16.950 1.00 74.42 C
|
| 623 |
+
ATOM 623 N THR A 77 21.250 8.256 16.202 1.00 85.63 N
|
| 624 |
+
ATOM 624 O THR A 77 18.942 9.799 15.121 1.00 84.38 O
|
| 625 |
+
ATOM 625 OG1 THR A 77 19.776 7.004 18.224 1.00 76.05 O
|
| 626 |
+
ATOM 626 C GLN A 78 16.967 8.213 12.302 1.00 90.38 C
|
| 627 |
+
ATOM 627 CA GLN A 78 18.356 8.753 12.631 1.00 89.94 C
|
| 628 |
+
ATOM 628 CB GLN A 78 19.255 8.680 11.395 1.00 87.60 C
|
| 629 |
+
ATOM 629 CD GLN A 78 21.571 9.006 10.429 1.00 74.09 C
|
| 630 |
+
ATOM 630 CG GLN A 78 20.660 9.218 11.623 1.00 78.29 C
|
| 631 |
+
ATOM 631 N GLN A 78 18.955 8.023 13.744 1.00 89.51 N
|
| 632 |
+
ATOM 632 NE2 GLN A 78 22.861 9.264 10.614 1.00 65.07 N
|
| 633 |
+
ATOM 633 O GLN A 78 16.697 7.025 12.488 1.00 89.36 O
|
| 634 |
+
ATOM 634 OE1 GLN A 78 21.119 8.613 9.349 1.00 71.61 O
|
| 635 |
+
ATOM 635 C PHE A 79 14.440 9.259 10.002 1.00 91.20 C
|
| 636 |
+
ATOM 636 CA PHE A 79 14.829 8.768 11.392 1.00 91.43 C
|
| 637 |
+
ATOM 637 CB PHE A 79 13.861 9.334 12.437 1.00 91.04 C
|
| 638 |
+
ATOM 638 CD1 PHE A 79 13.784 7.766 14.403 1.00 88.83 C
|
| 639 |
+
ATOM 639 CD2 PHE A 79 14.979 9.824 14.634 1.00 88.87 C
|
| 640 |
+
ATOM 640 CE1 PHE A 79 14.110 7.425 15.714 1.00 88.99 C
|
| 641 |
+
ATOM 641 CE2 PHE A 79 15.309 9.490 15.944 1.00 89.24 C
|
| 642 |
+
ATOM 642 CG PHE A 79 14.215 8.967 13.853 1.00 90.53 C
|
| 643 |
+
ATOM 643 CZ PHE A 79 14.873 8.290 16.483 1.00 88.37 C
|
| 644 |
+
ATOM 644 N PHE A 79 16.201 9.143 11.709 1.00 90.89 N
|
| 645 |
+
ATOM 645 O PHE A 79 14.906 10.310 9.557 1.00 90.40 O
|
| 646 |
+
ATOM 646 C ASN A 80 12.083 9.910 8.020 1.00 91.08 C
|
| 647 |
+
ATOM 647 CA ASN A 80 13.136 8.806 8.044 1.00 91.00 C
|
| 648 |
+
ATOM 648 CB ASN A 80 12.614 7.558 7.330 1.00 89.14 C
|
| 649 |
+
ATOM 649 CG ASN A 80 13.700 6.531 7.077 1.00 80.88 C
|
| 650 |
+
ATOM 650 N ASN A 80 13.542 8.483 9.408 1.00 91.12 N
|
| 651 |
+
ATOM 651 ND2 ASN A 80 13.321 5.259 7.055 1.00 73.16 N
|
| 652 |
+
ATOM 652 O ASN A 80 11.802 10.482 6.965 1.00 89.83 O
|
| 653 |
+
ATOM 653 OD1 ASN A 80 14.872 6.880 6.905 1.00 73.53 O
|
| 654 |
+
ATOM 654 C SER A 81 10.422 11.813 10.599 1.00 92.97 C
|
| 655 |
+
ATOM 655 CA SER A 81 10.476 11.210 9.199 1.00 92.20 C
|
| 656 |
+
ATOM 656 CB SER A 81 9.107 10.638 8.828 1.00 91.17 C
|
| 657 |
+
ATOM 657 N SER A 81 11.503 10.178 9.107 1.00 91.64 N
|
| 658 |
+
ATOM 658 O SER A 81 10.900 11.208 11.560 1.00 92.83 O
|
| 659 |
+
ATOM 659 OG SER A 81 8.659 9.726 9.815 1.00 87.33 O
|
| 660 |
+
ATOM 660 C LEU A 82 8.711 12.850 12.840 1.00 94.33 C
|
| 661 |
+
ATOM 661 CA LEU A 82 9.656 13.668 11.966 1.00 93.86 C
|
| 662 |
+
ATOM 662 CB LEU A 82 9.107 15.087 11.789 1.00 92.33 C
|
| 663 |
+
ATOM 663 CD1 LEU A 82 9.351 17.429 10.929 1.00 73.57 C
|
| 664 |
+
ATOM 664 CD2 LEU A 82 11.220 16.369 12.226 1.00 73.47 C
|
| 665 |
+
ATOM 665 CG LEU A 82 10.083 16.128 11.238 1.00 83.94 C
|
| 666 |
+
ATOM 666 N LEU A 82 9.848 13.029 10.669 1.00 93.23 N
|
| 667 |
+
ATOM 667 O LEU A 82 8.853 12.828 14.064 1.00 94.04 O
|
| 668 |
+
ATOM 668 C GLN A 83 7.493 10.163 13.675 1.00 94.72 C
|
| 669 |
+
ATOM 669 CA GLN A 83 6.761 11.301 12.971 1.00 94.75 C
|
| 670 |
+
ATOM 670 CB GLN A 83 5.700 10.736 12.025 1.00 93.86 C
|
| 671 |
+
ATOM 671 CD GLN A 83 5.164 12.324 10.127 1.00 86.13 C
|
| 672 |
+
ATOM 672 CG GLN A 83 4.740 11.784 11.480 1.00 89.61 C
|
| 673 |
+
ATOM 673 N GLN A 83 7.692 12.157 12.245 1.00 94.55 N
|
| 674 |
+
ATOM 674 NE2 GLN A 83 4.192 12.718 9.313 1.00 83.79 N
|
| 675 |
+
ATOM 675 O GLN A 83 7.227 9.876 14.845 1.00 94.28 O
|
| 676 |
+
ATOM 676 OE1 GLN A 83 6.359 12.386 9.816 1.00 85.04 O
|
| 677 |
+
ATOM 677 C GLN A 84 10.080 9.010 14.703 1.00 94.18 C
|
| 678 |
+
ATOM 678 CA GLN A 84 9.207 8.494 13.563 1.00 94.08 C
|
| 679 |
+
ATOM 679 CB GLN A 84 10.074 7.797 12.512 1.00 92.94 C
|
| 680 |
+
ATOM 680 CD GLN A 84 10.167 6.246 10.514 1.00 81.04 C
|
| 681 |
+
ATOM 681 CG GLN A 84 9.283 6.938 11.534 1.00 85.96 C
|
| 682 |
+
ATOM 682 N GLN A 84 8.437 9.575 12.957 1.00 94.01 N
|
| 683 |
+
ATOM 683 NE2 GLN A 84 9.546 5.559 9.561 1.00 74.62 N
|
| 684 |
+
ATOM 684 O GLN A 84 10.244 8.335 15.721 1.00 93.62 O
|
| 685 |
+
ATOM 685 OE1 GLN A 84 11.398 6.328 10.582 1.00 78.91 O
|
| 686 |
+
ATOM 686 C LEU A 85 10.639 11.057 16.763 1.00 94.44 C
|
| 687 |
+
ATOM 687 CA LEU A 85 11.452 10.806 15.498 1.00 94.18 C
|
| 688 |
+
ATOM 688 CB LEU A 85 12.049 12.120 14.989 1.00 93.23 C
|
| 689 |
+
ATOM 689 CD1 LEU A 85 14.072 13.588 15.188 1.00 79.27 C
|
| 690 |
+
ATOM 690 CD2 LEU A 85 12.171 13.849 16.805 1.00 79.52 C
|
| 691 |
+
ATOM 691 CG LEU A 85 12.969 12.866 15.956 1.00 87.72 C
|
| 692 |
+
ATOM 692 N LEU A 85 10.630 10.185 14.466 1.00 93.83 N
|
| 693 |
+
ATOM 693 O LEU A 85 11.044 10.657 17.857 1.00 94.09 O
|
| 694 |
+
ATOM 694 C VAL A 86 8.143 10.676 18.455 1.00 94.81 C
|
| 695 |
+
ATOM 695 CA VAL A 86 8.613 11.967 17.788 1.00 95.09 C
|
| 696 |
+
ATOM 696 CB VAL A 86 7.399 12.825 17.370 1.00 94.64 C
|
| 697 |
+
ATOM 697 CG1 VAL A 86 6.386 12.919 18.509 1.00 93.10 C
|
| 698 |
+
ATOM 698 CG2 VAL A 86 7.853 14.218 16.937 1.00 92.66 C
|
| 699 |
+
ATOM 699 N VAL A 86 9.466 11.651 16.646 1.00 94.90 N
|
| 700 |
+
ATOM 700 O VAL A 86 8.127 10.575 19.683 1.00 94.17 O
|
| 701 |
+
ATOM 701 C ALA A 87 8.436 7.731 19.041 1.00 94.68 C
|
| 702 |
+
ATOM 702 CA ALA A 87 7.335 8.381 18.207 1.00 94.85 C
|
| 703 |
+
ATOM 703 CB ALA A 87 6.896 7.443 17.086 1.00 94.00 C
|
| 704 |
+
ATOM 704 N ALA A 87 7.777 9.660 17.658 1.00 94.96 N
|
| 705 |
+
ATOM 705 O ALA A 87 8.175 7.204 20.125 1.00 94.00 O
|
| 706 |
+
ATOM 706 C TYR A 88 10.959 7.943 20.578 1.00 94.27 C
|
| 707 |
+
ATOM 707 CA TYR A 88 10.748 7.245 19.240 1.00 94.45 C
|
| 708 |
+
ATOM 708 CB TYR A 88 12.024 7.336 18.397 1.00 93.93 C
|
| 709 |
+
ATOM 709 CD1 TYR A 88 13.551 5.440 19.074 1.00 89.00 C
|
| 710 |
+
ATOM 710 CD2 TYR A 88 14.113 7.654 19.776 1.00 88.74 C
|
| 711 |
+
ATOM 711 CE1 TYR A 88 14.680 4.943 19.716 1.00 88.35 C
|
| 712 |
+
ATOM 712 CE2 TYR A 88 15.244 7.167 20.423 1.00 88.67 C
|
| 713 |
+
ATOM 713 CG TYR A 88 13.251 6.801 19.094 1.00 92.21 C
|
| 714 |
+
ATOM 714 CZ TYR A 88 15.519 5.812 20.386 1.00 86.95 C
|
| 715 |
+
ATOM 715 N TYR A 88 9.618 7.824 18.522 1.00 94.37 N
|
| 716 |
+
ATOM 716 O TYR A 88 11.083 7.286 21.615 1.00 93.60 O
|
| 717 |
+
ATOM 717 OH TYR A 88 16.638 5.325 21.026 1.00 80.98 O
|
| 718 |
+
ATOM 718 C TYR A 89 10.094 9.995 22.775 1.00 93.98 C
|
| 719 |
+
ATOM 719 CA TYR A 89 11.296 9.977 21.839 1.00 94.33 C
|
| 720 |
+
ATOM 720 CB TYR A 89 11.725 11.410 21.512 1.00 93.88 C
|
| 721 |
+
ATOM 721 CD1 TYR A 89 14.208 11.215 21.941 1.00 91.02 C
|
| 722 |
+
ATOM 722 CD2 TYR A 89 13.485 11.951 19.786 1.00 90.78 C
|
| 723 |
+
ATOM 723 CE1 TYR A 89 15.535 11.322 21.540 1.00 90.46 C
|
| 724 |
+
ATOM 724 CE2 TYR A 89 14.808 12.063 19.374 1.00 90.55 C
|
| 725 |
+
ATOM 725 CG TYR A 89 13.164 11.527 21.071 1.00 93.16 C
|
| 726 |
+
ATOM 726 CZ TYR A 89 15.825 11.746 20.256 1.00 89.66 C
|
| 727 |
+
ATOM 727 N TYR A 89 10.993 9.241 20.615 1.00 94.03 N
|
| 728 |
+
ATOM 728 O TYR A 89 10.198 10.442 23.921 1.00 93.10 O
|
| 729 |
+
ATOM 729 OH TYR A 89 17.137 11.855 19.855 1.00 86.24 O
|
| 730 |
+
ATOM 730 C SER A 90 7.979 8.089 23.992 1.00 93.98 C
|
| 731 |
+
ATOM 731 CA SER A 90 7.795 9.346 23.148 1.00 94.78 C
|
| 732 |
+
ATOM 732 CB SER A 90 6.511 9.234 22.325 1.00 93.92 C
|
| 733 |
+
ATOM 733 N SER A 90 8.944 9.570 22.276 1.00 94.89 N
|
| 734 |
+
ATOM 734 O SER A 90 7.354 7.945 25.045 1.00 92.41 O
|
| 735 |
+
ATOM 735 OG SER A 90 6.203 10.470 21.703 1.00 83.61 O
|
| 736 |
+
ATOM 736 C LYS A 91 10.536 6.022 25.000 1.00 92.74 C
|
| 737 |
+
ATOM 737 CA LYS A 91 9.188 5.990 24.285 1.00 93.56 C
|
| 738 |
+
ATOM 738 CB LYS A 91 9.139 4.808 23.314 1.00 92.17 C
|
| 739 |
+
ATOM 739 CD LYS A 91 7.783 3.386 21.741 1.00 80.04 C
|
| 740 |
+
ATOM 740 CE LYS A 91 6.438 3.203 21.051 1.00 72.88 C
|
| 741 |
+
ATOM 741 CG LYS A 91 7.770 4.575 22.691 1.00 84.62 C
|
| 742 |
+
ATOM 742 N LYS A 91 8.937 7.243 23.579 1.00 94.01 N
|
| 743 |
+
ATOM 743 NZ LYS A 91 6.461 2.067 20.083 1.00 66.61 N
|
| 744 |
+
ATOM 744 O LYS A 91 10.736 5.315 25.989 1.00 90.95 O
|
| 745 |
+
ATOM 745 C HIS A 92 13.247 8.403 25.151 1.00 89.33 C
|
| 746 |
+
ATOM 746 CA HIS A 92 12.811 6.955 24.958 1.00 90.62 C
|
| 747 |
+
ATOM 747 CB HIS A 92 13.773 6.238 24.010 1.00 88.29 C
|
| 748 |
+
ATOM 748 CD2 HIS A 92 13.546 3.662 24.205 1.00 72.15 C
|
| 749 |
+
ATOM 749 CE1 HIS A 92 12.309 3.322 22.427 1.00 72.91 C
|
| 750 |
+
ATOM 750 CG HIS A 92 13.323 4.864 23.625 1.00 79.76 C
|
| 751 |
+
ATOM 751 N HIS A 92 11.444 6.879 24.454 1.00 90.67 N
|
| 752 |
+
ATOM 752 ND1 HIS A 92 12.546 4.620 22.513 1.00 69.91 N
|
| 753 |
+
ATOM 753 NE2 HIS A 92 12.904 2.717 23.440 1.00 72.52 N
|
| 754 |
+
ATOM 754 O HIS A 92 13.047 9.240 24.268 1.00 86.78 O
|
| 755 |
+
ATOM 755 C ALA A 93 15.662 10.272 25.681 1.00 85.24 C
|
| 756 |
+
ATOM 756 CA ALA A 93 14.348 10.083 26.433 1.00 86.33 C
|
| 757 |
+
ATOM 757 CB ALA A 93 14.532 10.411 27.913 1.00 84.14 C
|
| 758 |
+
ATOM 758 N ALA A 93 13.841 8.723 26.271 1.00 86.65 N
|
| 759 |
+
ATOM 759 O ALA A 93 15.849 11.273 24.986 1.00 82.19 O
|
| 760 |
+
ATOM 760 C ASP A 94 18.483 10.536 24.632 1.00 86.25 C
|
| 761 |
+
ATOM 761 CA ASP A 94 17.773 9.198 24.831 1.00 86.84 C
|
| 762 |
+
ATOM 762 CB ASP A 94 17.512 8.534 23.478 1.00 83.52 C
|
| 763 |
+
ATOM 763 CG ASP A 94 17.378 7.025 23.574 1.00 74.19 C
|
| 764 |
+
ATOM 764 N ASP A 94 16.525 9.371 25.566 1.00 87.53 N
|
| 765 |
+
ATOM 765 O ASP A 94 18.797 10.915 23.502 1.00 81.11 O
|
| 766 |
+
ATOM 766 OD1 ASP A 94 17.550 6.466 24.678 1.00 64.31 O
|
| 767 |
+
ATOM 767 OD2 ASP A 94 17.100 6.388 22.535 1.00 69.82 O
|
| 768 |
+
ATOM 768 C GLY A 95 18.677 13.741 25.758 1.00 85.73 C
|
| 769 |
+
ATOM 769 CA GLY A 95 19.565 12.529 25.552 1.00 85.05 C
|
| 770 |
+
ATOM 770 N GLY A 95 18.840 11.271 25.620 1.00 85.12 N
|
| 771 |
+
ATOM 771 O GLY A 95 19.171 14.862 25.901 1.00 84.45 O
|
| 772 |
+
ATOM 772 C LEU A 96 16.288 14.791 27.509 1.00 90.09 C
|
| 773 |
+
ATOM 773 CA LEU A 96 16.458 14.639 26.002 1.00 90.71 C
|
| 774 |
+
ATOM 774 CB LEU A 96 15.102 14.369 25.347 1.00 90.05 C
|
| 775 |
+
ATOM 775 CD1 LEU A 96 13.678 14.244 23.287 1.00 86.10 C
|
| 776 |
+
ATOM 776 CD2 LEU A 96 15.958 15.283 23.172 1.00 86.49 C
|
| 777 |
+
ATOM 777 CG LEU A 96 15.104 14.204 23.827 1.00 88.89 C
|
| 778 |
+
ATOM 778 N LEU A 96 17.398 13.568 25.691 1.00 90.06 N
|
| 779 |
+
ATOM 779 O LEU A 96 16.617 13.879 28.272 1.00 88.75 O
|
| 780 |
+
ATOM 780 C CYS A 97 14.458 15.226 29.858 1.00 90.00 C
|
| 781 |
+
ATOM 781 CA CYS A 97 15.525 16.166 29.310 1.00 90.53 C
|
| 782 |
+
ATOM 782 CB CYS A 97 15.089 17.618 29.505 1.00 89.53 C
|
| 783 |
+
ATOM 783 N CYS A 97 15.785 15.895 27.900 1.00 90.19 N
|
| 784 |
+
ATOM 784 O CYS A 97 14.435 14.938 31.056 1.00 88.34 O
|
| 785 |
+
ATOM 785 SG CYS A 97 13.584 18.053 28.606 1.00 90.98 S
|
| 786 |
+
ATOM 786 C HIS A 98 11.909 13.296 28.086 1.00 91.33 C
|
| 787 |
+
ATOM 787 CA HIS A 98 12.487 13.927 29.348 1.00 91.16 C
|
| 788 |
+
ATOM 788 CB HIS A 98 11.388 14.666 30.115 1.00 89.91 C
|
| 789 |
+
ATOM 789 CD2 HIS A 98 10.362 13.467 32.174 1.00 78.85 C
|
| 790 |
+
ATOM 790 CE1 HIS A 98 8.818 12.316 31.128 1.00 80.87 C
|
| 791 |
+
ATOM 791 CG HIS A 98 10.458 13.759 30.855 1.00 84.69 C
|
| 792 |
+
ATOM 792 N HIS A 98 13.586 14.832 29.031 1.00 90.26 N
|
| 793 |
+
ATOM 793 ND1 HIS A 98 9.479 13.022 30.225 1.00 78.53 N
|
| 794 |
+
ATOM 794 NE2 HIS A 98 9.335 12.569 32.318 1.00 81.10 N
|
| 795 |
+
ATOM 795 O HIS A 98 12.047 13.850 26.991 1.00 90.62 O
|
| 796 |
+
ATOM 796 C ARG A 99 9.397 12.553 26.795 1.00 92.96 C
|
| 797 |
+
ATOM 797 CA ARG A 99 10.576 11.652 27.149 1.00 92.67 C
|
| 798 |
+
ATOM 798 CB ARG A 99 10.080 10.239 27.461 1.00 90.49 C
|
| 799 |
+
ATOM 799 CD ARG A 99 8.689 8.737 28.929 1.00 76.07 C
|
| 800 |
+
ATOM 800 CG ARG A 99 9.117 10.169 28.635 1.00 79.77 C
|
| 801 |
+
ATOM 801 CZ ARG A 99 6.558 8.628 30.179 1.00 67.79 C
|
| 802 |
+
ATOM 802 N ARG A 99 11.328 12.192 28.276 1.00 92.21 N
|
| 803 |
+
ATOM 803 NE ARG A 99 7.887 8.654 30.146 1.00 72.38 N
|
| 804 |
+
ATOM 804 NH1 ARG A 99 5.852 8.680 29.056 1.00 57.04 N
|
| 805 |
+
ATOM 805 NH2 ARG A 99 5.930 8.551 31.343 1.00 51.95 N
|
| 806 |
+
ATOM 806 O ARG A 99 8.882 13.275 27.652 1.00 92.39 O
|
| 807 |
+
ATOM 807 C LEU A 100 6.478 12.650 25.517 1.00 92.79 C
|
| 808 |
+
ATOM 808 CA LEU A 100 7.783 13.274 25.031 1.00 94.22 C
|
| 809 |
+
ATOM 809 CB LEU A 100 7.774 13.378 23.504 1.00 93.29 C
|
| 810 |
+
ATOM 810 CD1 LEU A 100 8.951 13.778 21.326 1.00 85.64 C
|
| 811 |
+
ATOM 811 CD2 LEU A 100 9.538 15.157 23.340 1.00 86.15 C
|
| 812 |
+
ATOM 812 CG LEU A 100 9.093 13.785 22.844 1.00 90.77 C
|
| 813 |
+
ATOM 813 N LEU A 100 8.931 12.496 25.484 1.00 93.59 N
|
| 814 |
+
ATOM 814 O LEU A 100 6.123 11.543 25.107 1.00 90.57 O
|
| 815 |
+
ATOM 815 C THR A 101 3.217 13.282 26.487 1.00 92.15 C
|
| 816 |
+
ATOM 816 CA THR A 101 4.534 12.704 26.998 1.00 93.14 C
|
| 817 |
+
ATOM 817 CB THR A 101 4.615 12.877 28.526 1.00 91.39 C
|
| 818 |
+
ATOM 818 CG2 THR A 101 5.820 12.139 29.100 1.00 74.32 C
|
| 819 |
+
ATOM 819 N THR A 101 5.667 13.335 26.332 1.00 93.64 N
|
| 820 |
+
ATOM 820 O THR A 101 2.236 12.553 26.322 1.00 89.62 O
|
| 821 |
+
ATOM 821 OG1 THR A 101 4.730 14.271 28.838 1.00 75.22 O
|
| 822 |
+
ATOM 822 C THR A 102 2.211 16.306 24.860 1.00 93.86 C
|
| 823 |
+
ATOM 823 CA THR A 102 1.950 15.259 25.939 1.00 93.48 C
|
| 824 |
+
ATOM 824 CB THR A 102 1.303 15.931 27.164 1.00 91.58 C
|
| 825 |
+
ATOM 825 CG2 THR A 102 -0.056 16.526 26.812 1.00 70.65 C
|
| 826 |
+
ATOM 826 N THR A 102 3.185 14.572 26.303 1.00 93.35 N
|
| 827 |
+
ATOM 827 O THR A 102 3.164 17.082 24.959 1.00 93.30 O
|
| 828 |
+
ATOM 828 OG1 THR A 102 1.133 14.958 28.202 1.00 71.80 O
|
| 829 |
+
ATOM 829 C VAL A 103 0.963 18.689 23.490 1.00 94.39 C
|
| 830 |
+
ATOM 830 CA VAL A 103 1.422 17.364 22.887 1.00 94.74 C
|
| 831 |
+
ATOM 831 CB VAL A 103 0.563 17.015 21.650 1.00 93.85 C
|
| 832 |
+
ATOM 832 CG1 VAL A 103 0.540 18.182 20.663 1.00 89.44 C
|
| 833 |
+
ATOM 833 CG2 VAL A 103 1.089 15.750 20.975 1.00 88.75 C
|
| 834 |
+
ATOM 834 N VAL A 103 1.358 16.312 23.897 1.00 94.51 N
|
| 835 |
+
ATOM 835 O VAL A 103 -0.018 18.732 24.236 1.00 93.57 O
|
| 836 |
+
ATOM 836 C CYS A 104 -0.021 21.383 23.267 1.00 91.70 C
|
| 837 |
+
ATOM 837 CA CYS A 104 1.376 21.006 23.745 1.00 93.86 C
|
| 838 |
+
ATOM 838 CB CYS A 104 2.387 22.048 23.267 1.00 92.48 C
|
| 839 |
+
ATOM 839 N CYS A 104 1.749 19.677 23.272 1.00 93.81 N
|
| 840 |
+
ATOM 840 O CYS A 104 -0.346 21.214 22.090 1.00 88.08 O
|
| 841 |
+
ATOM 841 SG CYS A 104 2.135 23.687 23.983 1.00 86.20 S
|
| 842 |
+
ATOM 842 C PRO A 105 -2.356 23.448 22.819 1.00 85.61 C
|
| 843 |
+
ATOM 843 CA PRO A 105 -2.323 22.205 23.705 1.00 86.96 C
|
| 844 |
+
ATOM 844 CB PRO A 105 -3.049 22.458 25.027 1.00 84.57 C
|
| 845 |
+
ATOM 845 CD PRO A 105 -0.686 22.107 25.475 1.00 80.83 C
|
| 846 |
+
ATOM 846 CG PRO A 105 -1.960 22.678 26.027 1.00 81.40 C
|
| 847 |
+
ATOM 847 N PRO A 105 -0.967 21.848 24.128 1.00 88.24 N
|
| 848 |
+
ATOM 848 O PRO A 105 -1.479 24.310 22.925 1.00 81.41 O
|
| 849 |
+
TER 849 PRO A 105
|
| 850 |
+
END
|
1o4m/1o4m_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1om9/1om9_ligand.mol2
ADDED
|
@@ -0,0 +1,309 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1om9_ligand
|
| 7 |
+
146 147 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -19.0050 33.3590 54.0100 N.4 1 ASP 0.2391
|
| 14 |
+
2 CA -19.3240 32.7100 52.7110 C.3 1 ASP 0.0764
|
| 15 |
+
3 C -17.9810 32.2460 52.1960 C.2 1 ASP 0.2285
|
| 16 |
+
4 O -17.0970 33.0650 51.9090 O.2 1 ASP -0.3906
|
| 17 |
+
5 CB -19.9680 33.7090 51.7340 C.3 1 ASP 0.0607
|
| 18 |
+
6 CG -20.9270 33.0410 50.7180 C.2 1 ASP 0.0425
|
| 19 |
+
7 OD1 -20.6300 31.9140 50.1630 O.co2 1 ASP -0.5686
|
| 20 |
+
8 OD2 -22.0220 33.6160 50.4120 O.co2 1 ASP -0.5686
|
| 21 |
+
9 N -17.7930 30.9380 52.1040 N.am 1 ASP -0.2594
|
| 22 |
+
10 CA -16.4550 30.4970 51.8040 C.3 1 ASP 0.1424
|
| 23 |
+
11 C -16.2140 30.4960 50.3140 C.2 1 ASP 0.2057
|
| 24 |
+
12 O -17.1610 30.5310 49.5110 O.2 1 ASP -0.3943
|
| 25 |
+
13 CB -16.0840 29.1590 52.4480 C.3 1 ASP 0.0406
|
| 26 |
+
14 CG -14.9300 29.3020 53.4320 C.2 1 ASP 0.0393
|
| 27 |
+
15 OD1 -13.7530 29.3790 52.9860 O.co2 1 ASP -0.5688
|
| 28 |
+
16 OD2 -15.1180 29.3810 54.6630 O.co2 1 ASP -0.5688
|
| 29 |
+
17 N -14.9230 30.5080 49.9760 N.am 1 PHE -0.2618
|
| 30 |
+
18 CA -14.4760 30.7730 48.6280 C.3 1 PHE 0.1404
|
| 31 |
+
19 C -14.4430 29.5290 47.7810 C.2 1 PHE 0.2058
|
| 32 |
+
20 O -14.2060 28.4090 48.2910 O.2 1 PHE -0.3942
|
| 33 |
+
21 CB -13.0830 31.4050 48.6490 C.3 1 PHE 0.0214
|
| 34 |
+
22 CG -13.1100 32.8890 48.7940 C.ar 1 PHE -0.0386
|
| 35 |
+
23 CD1 -13.2150 33.4730 50.0550 C.ar 1 PHE -0.0601
|
| 36 |
+
24 CD2 -13.0990 33.7120 47.6520 C.ar 1 PHE -0.0601
|
| 37 |
+
25 CE1 -13.2470 34.8980 50.1820 C.ar 1 PHE -0.0686
|
| 38 |
+
26 CE2 -13.1600 35.1090 47.7600 C.ar 1 PHE -0.0686
|
| 39 |
+
27 CZ -13.2240 35.7010 49.0260 C.ar 1 PHE -0.0687
|
| 40 |
+
28 N -14.6870 29.7410 46.4800 N.am 1 GLY -0.2663
|
| 41 |
+
29 CA -14.4790 28.7440 45.4600 C.3 1 GLY 0.1201
|
| 42 |
+
30 C -12.9970 28.5110 45.2020 C.2 1 GLY 0.2005
|
| 43 |
+
31 O -12.1270 29.0060 45.9360 O.2 1 GLY -0.3947
|
| 44 |
+
32 N -12.7120 27.7170 44.1640 N.am 1 GLY -0.2666
|
| 45 |
+
33 CA -11.3460 27.4490 43.7580 C.3 1 GLY 0.1201
|
| 46 |
+
34 C -10.9020 28.5970 42.8870 C.2 1 GLY 0.2009
|
| 47 |
+
35 O -11.7430 29.3900 42.4530 O.2 1 GLY -0.3947
|
| 48 |
+
36 N -9.5990 28.6990 42.6570 N.am 1 PHE -0.2622
|
| 49 |
+
37 CA -9.0660 29.6980 41.7520 C.3 1 PHE 0.1404
|
| 50 |
+
38 C -9.2880 29.2510 40.3410 C.2 1 PHE 0.2060
|
| 51 |
+
39 O -8.9880 28.1070 39.9820 O.2 1 PHE -0.3942
|
| 52 |
+
40 CB -7.5640 29.9410 41.9860 C.3 1 PHE 0.0214
|
| 53 |
+
41 CG -7.3000 30.6400 43.2570 C.ar 1 PHE -0.0386
|
| 54 |
+
42 CD1 -7.1400 29.9250 44.4330 C.ar 1 PHE -0.0601
|
| 55 |
+
43 CD2 -7.3410 32.0250 43.3050 C.ar 1 PHE -0.0601
|
| 56 |
+
44 CE1 -6.9360 30.5990 45.6390 C.ar 1 PHE -0.0686
|
| 57 |
+
45 CE2 -7.1490 32.6890 44.4700 C.ar 1 PHE -0.0686
|
| 58 |
+
46 CZ -6.9480 31.9890 45.6510 C.ar 1 PHE -0.0687
|
| 59 |
+
47 N -9.8250 30.1870 39.5690 N.am 1 GLU -0.2635
|
| 60 |
+
48 CA -9.9850 30.0640 38.1500 C.3 1 GLU 0.1325
|
| 61 |
+
49 C -8.8600 30.8220 37.4220 C.2 1 GLU 0.2040
|
| 62 |
+
50 O -8.3710 31.8510 37.8940 O.2 1 GLU -0.3944
|
| 63 |
+
51 CB -11.3420 30.6600 37.7500 C.3 1 GLU -0.0008
|
| 64 |
+
52 CG -12.5770 30.1720 38.5440 C.3 1 GLU 0.0044
|
| 65 |
+
53 CD -12.8910 28.6730 38.3530 C.2 1 GLU 0.0350
|
| 66 |
+
54 OE1 -12.4350 28.0740 37.3560 O.co2 1 GLU -0.5690
|
| 67 |
+
55 OE2 -13.5550 28.0880 39.2320 O.co2 1 GLU -0.5690
|
| 68 |
+
56 N -8.4320 30.2990 36.2820 N.am 1 ALA -0.2640
|
| 69 |
+
57 CA -7.5980 31.0520 35.3580 C.3 1 ALA 0.1282
|
| 70 |
+
58 C -8.1860 30.9220 33.9330 C.2 1 ALA 0.2036
|
| 71 |
+
59 O -9.2900 30.3990 33.7390 O.2 1 ALA -0.3944
|
| 72 |
+
60 CB -6.1570 30.5390 35.4200 C.3 1 ALA -0.0244
|
| 73 |
+
61 N -7.4700 31.4070 32.9390 N.am 1 ALA -0.2640
|
| 74 |
+
62 CA -7.9140 31.2410 31.5820 C.3 1 ALA 0.1282
|
| 75 |
+
63 C -7.2420 30.0410 30.9470 C.2 1 ALA 0.2036
|
| 76 |
+
64 O -6.0910 29.6990 31.3130 O.2 1 ALA -0.3944
|
| 77 |
+
65 CB -7.6270 32.5150 30.7780 C.3 1 ALA -0.0244
|
| 78 |
+
66 N -7.9680 29.4040 29.9990 N.am 1 GLU -0.2636
|
| 79 |
+
67 CA -7.4110 28.3620 29.1000 C.3 1 GLU 0.1325
|
| 80 |
+
68 C -6.1240 28.8690 28.4510 C.2 1 GLU 0.2042
|
| 81 |
+
69 O -6.1760 29.7770 27.6340 O.2 1 GLU -0.3944
|
| 82 |
+
70 CB -8.3800 27.9890 27.9720 C.3 1 GLU -0.0008
|
| 83 |
+
71 CG -9.6690 27.2750 28.4240 C.3 1 GLU 0.0044
|
| 84 |
+
72 CD -10.9490 28.0350 28.0240 C.2 1 GLU 0.0350
|
| 85 |
+
73 OE1 -11.0380 29.2670 28.3590 O.co2 1 GLU -0.5690
|
| 86 |
+
74 OE2 -11.8660 27.4120 27.4120 O.co2 1 GLU -0.5690
|
| 87 |
+
75 N -4.9920 28.3040 28.8540 N.am 1 THR -0.2602
|
| 88 |
+
76 CA -3.6980 28.5150 28.2040 C.3 1 THR 0.1677
|
| 89 |
+
77 C -3.4620 27.4210 27.1690 C.2 1 THR 0.2597
|
| 90 |
+
78 O -3.3740 26.2500 27.5620 O.2 1 THR -0.3679
|
| 91 |
+
79 CB -2.5340 28.4550 29.2680 C.3 1 THR 0.0937
|
| 92 |
+
80 OG1 -2.7280 29.4580 30.2880 O.3 1 THR -0.3873
|
| 93 |
+
81 CG2 -1.1710 28.8070 28.6260 C.3 1 THR -0.0344
|
| 94 |
+
82 O1 -3.3534 27.7167 25.8768 O.3 1 THR -0.2909
|
| 95 |
+
83 H1 -19.8537 33.7032 54.4310 H 1 ASP 0.2016
|
| 96 |
+
84 H2 -18.3712 34.1273 53.8551 H 1 ASP 0.2016
|
| 97 |
+
85 H3 -18.5739 32.6865 54.6247 H 1 ASP 0.2016
|
| 98 |
+
86 H4 -20.0016 31.8562 52.8588 H 1 ASP 0.1117
|
| 99 |
+
87 H5 -19.1676 34.2173 51.1763 H 1 ASP 0.0512
|
| 100 |
+
88 H6 -20.5366 34.4493 52.3160 H 1 ASP 0.0512
|
| 101 |
+
89 H7 -18.5424 30.2892 52.2362 H 1 ASP 0.1886
|
| 102 |
+
90 H8 -15.7750 31.2456 52.2366 H 1 ASP 0.0819
|
| 103 |
+
91 H9 -15.7913 28.4528 51.6571 H 1 ASP 0.0478
|
| 104 |
+
92 H10 -16.9612 28.7668 52.9835 H 1 ASP 0.0478
|
| 105 |
+
93 H11 -14.2391 30.3267 50.6827 H 1 PHE 0.1885
|
| 106 |
+
94 H12 -15.1788 31.4839 48.1689 H 1 PHE 0.0823
|
| 107 |
+
95 H13 -12.5723 31.1556 47.7072 H 1 PHE 0.0474
|
| 108 |
+
96 H14 -12.5205 30.9819 49.4943 H 1 PHE 0.0474
|
| 109 |
+
97 H15 -13.2724 32.8482 50.9390 H 1 PHE 0.0557
|
| 110 |
+
98 H16 -13.0423 33.2570 46.6697 H 1 PHE 0.0557
|
| 111 |
+
99 H17 -13.2887 35.3567 51.1633 H 1 PHE 0.0599
|
| 112 |
+
100 H18 -13.1576 35.7259 46.8686 H 1 PHE 0.0599
|
| 113 |
+
101 H19 -13.2560 36.7807 49.1170 H 1 PHE 0.0559
|
| 114 |
+
102 H20 -15.0314 30.6379 46.2026 H 1 GLY 0.1881
|
| 115 |
+
103 H21 -14.9554 29.0815 44.5277 H 1 GLY 0.0763
|
| 116 |
+
104 H22 -14.9382 27.7988 45.7851 H 1 GLY 0.0763
|
| 117 |
+
105 H23 -13.4621 27.2964 43.6536 H 1 GLY 0.1881
|
| 118 |
+
106 H24 -11.2998 26.5073 43.1914 H 1 GLY 0.0763
|
| 119 |
+
107 H25 -10.6977 27.3762 44.6437 H 1 GLY 0.0763
|
| 120 |
+
108 H26 -8.9707 28.0726 43.1184 H 1 PHE 0.1885
|
| 121 |
+
109 H27 -9.6028 30.6437 41.9178 H 1 PHE 0.0823
|
| 122 |
+
110 H28 -7.1716 30.5511 41.1591 H 1 PHE 0.0474
|
| 123 |
+
111 H29 -7.0473 28.9701 42.0027 H 1 PHE 0.0474
|
| 124 |
+
112 H30 -7.1732 28.8416 44.4169 H 1 PHE 0.0557
|
| 125 |
+
113 H31 -7.5296 32.5851 42.3963 H 1 PHE 0.0557
|
| 126 |
+
114 H32 -6.7701 30.0444 46.5555 H 1 PHE 0.0599
|
| 127 |
+
115 H33 -7.1524 33.7730 44.4796 H 1 PHE 0.0599
|
| 128 |
+
116 H34 -6.8006 32.5252 46.5815 H 1 PHE 0.0559
|
| 129 |
+
117 H35 -10.1377 31.0312 40.0045 H 1 GLU 0.1883
|
| 130 |
+
118 H36 -9.9507 29.0013 37.8679 H 1 GLU 0.0801
|
| 131 |
+
119 H37 -11.5116 30.4206 36.6899 H 1 GLU 0.0330
|
| 132 |
+
120 H38 -11.2762 31.7510 37.8736 H 1 GLU 0.0330
|
| 133 |
+
121 H39 -13.4514 30.7534 38.2163 H 1 GLU 0.0433
|
| 134 |
+
122 H40 -12.3953 30.3542 39.6135 H 1 GLU 0.0433
|
| 135 |
+
123 H41 -8.6894 29.3608 36.0506 H 1 ALA 0.1883
|
| 136 |
+
124 H42 -7.6053 32.1128 35.6488 H 1 ALA 0.0797
|
| 137 |
+
125 H43 -5.5330 31.1129 34.7191 H 1 ALA 0.0277
|
| 138 |
+
126 H44 -6.1345 29.4745 35.1438 H 1 ALA 0.0277
|
| 139 |
+
127 H45 -5.7679 30.6611 36.4416 H 1 ALA 0.0277
|
| 140 |
+
128 H46 -6.6161 31.8915 33.1290 H 1 ALA 0.1883
|
| 141 |
+
129 H47 -9.0004 31.0684 31.5872 H 1 ALA 0.0797
|
| 142 |
+
130 H48 -7.9696 32.3794 29.7416 H 1 ALA 0.0277
|
| 143 |
+
131 H49 -6.5456 32.7161 30.7833 H 1 ALA 0.0277
|
| 144 |
+
132 H50 -8.1600 33.3632 31.2324 H 1 ALA 0.0277
|
| 145 |
+
133 H51 -8.9324 29.6485 29.8985 H 1 GLU 0.1883
|
| 146 |
+
134 H52 -7.1927 27.4643 29.6971 H 1 GLU 0.0801
|
| 147 |
+
135 H53 -7.8499 27.3246 27.2737 H 1 GLU 0.0330
|
| 148 |
+
136 H54 -8.6681 28.9139 27.4510 H 1 GLU 0.0330
|
| 149 |
+
137 H55 -9.6487 27.1744 29.5192 H 1 GLU 0.0433
|
| 150 |
+
138 H56 -9.6962 26.2760 27.9644 H 1 GLU 0.0433
|
| 151 |
+
139 H57 -5.0257 27.6983 29.6490 H 1 THR 0.1885
|
| 152 |
+
140 H58 -3.6949 29.4982 27.7108 H 1 THR 0.0843
|
| 153 |
+
141 H59 -2.5008 27.4503 29.7146 H 1 THR 0.0641
|
| 154 |
+
142 H60 -3.5549 29.3034 30.7294 H 1 THR 0.2101
|
| 155 |
+
143 H61 -0.3817 28.7567 29.3905 H 1 THR 0.0257
|
| 156 |
+
144 H62 -1.2136 29.8242 28.2095 H 1 THR 0.0257
|
| 157 |
+
145 H63 -0.9485 28.0904 27.8217 H 1 THR 0.0257
|
| 158 |
+
146 H64 -4.0353 27.2670 25.3918 H 1 THR 0.2540
|
| 159 |
+
@<TRIPOS>BOND
|
| 160 |
+
1 2 1 1
|
| 161 |
+
2 2 5 1
|
| 162 |
+
3 3 2 1
|
| 163 |
+
4 3 4 2
|
| 164 |
+
5 5 6 1
|
| 165 |
+
6 6 7 ar
|
| 166 |
+
7 6 8 ar
|
| 167 |
+
8 10 9 1
|
| 168 |
+
9 10 13 1
|
| 169 |
+
10 11 10 1
|
| 170 |
+
11 11 12 2
|
| 171 |
+
12 13 14 1
|
| 172 |
+
13 14 15 ar
|
| 173 |
+
14 14 16 ar
|
| 174 |
+
15 9 3 am
|
| 175 |
+
16 18 17 1
|
| 176 |
+
17 18 21 1
|
| 177 |
+
18 19 18 1
|
| 178 |
+
19 19 20 2
|
| 179 |
+
20 21 22 1
|
| 180 |
+
21 22 23 ar
|
| 181 |
+
22 22 24 ar
|
| 182 |
+
23 24 26 ar
|
| 183 |
+
24 26 27 ar
|
| 184 |
+
25 25 27 ar
|
| 185 |
+
26 23 25 ar
|
| 186 |
+
27 17 11 am
|
| 187 |
+
28 29 28 1
|
| 188 |
+
29 30 29 1
|
| 189 |
+
30 30 31 2
|
| 190 |
+
31 28 19 am
|
| 191 |
+
32 33 32 1
|
| 192 |
+
33 34 33 1
|
| 193 |
+
34 34 35 2
|
| 194 |
+
35 32 30 am
|
| 195 |
+
36 37 36 1
|
| 196 |
+
37 37 40 1
|
| 197 |
+
38 38 37 1
|
| 198 |
+
39 38 39 2
|
| 199 |
+
40 40 41 1
|
| 200 |
+
41 41 42 ar
|
| 201 |
+
42 41 43 ar
|
| 202 |
+
43 43 45 ar
|
| 203 |
+
44 45 46 ar
|
| 204 |
+
45 44 46 ar
|
| 205 |
+
46 42 44 ar
|
| 206 |
+
47 36 34 am
|
| 207 |
+
48 48 47 1
|
| 208 |
+
49 48 51 1
|
| 209 |
+
50 49 48 1
|
| 210 |
+
51 49 50 2
|
| 211 |
+
52 51 52 1
|
| 212 |
+
53 52 53 1
|
| 213 |
+
54 53 55 ar
|
| 214 |
+
55 53 54 ar
|
| 215 |
+
56 47 38 am
|
| 216 |
+
57 57 56 1
|
| 217 |
+
58 57 60 1
|
| 218 |
+
59 58 57 1
|
| 219 |
+
60 58 59 2
|
| 220 |
+
61 56 49 am
|
| 221 |
+
62 62 61 1
|
| 222 |
+
63 62 65 1
|
| 223 |
+
64 63 62 1
|
| 224 |
+
65 63 64 2
|
| 225 |
+
66 61 58 am
|
| 226 |
+
67 67 66 1
|
| 227 |
+
68 67 70 1
|
| 228 |
+
69 68 67 1
|
| 229 |
+
70 68 69 2
|
| 230 |
+
71 70 71 1
|
| 231 |
+
72 71 72 1
|
| 232 |
+
73 72 74 ar
|
| 233 |
+
74 72 73 ar
|
| 234 |
+
75 66 63 am
|
| 235 |
+
76 75 76 1
|
| 236 |
+
77 76 79 1
|
| 237 |
+
78 76 77 1
|
| 238 |
+
79 77 78 2
|
| 239 |
+
80 79 81 1
|
| 240 |
+
81 79 80 1
|
| 241 |
+
82 68 75 am
|
| 242 |
+
83 77 82 1
|
| 243 |
+
84 1 83 1
|
| 244 |
+
85 1 84 1
|
| 245 |
+
86 1 85 1
|
| 246 |
+
87 2 86 1
|
| 247 |
+
88 5 87 1
|
| 248 |
+
89 5 88 1
|
| 249 |
+
90 9 89 1
|
| 250 |
+
91 10 90 1
|
| 251 |
+
92 13 91 1
|
| 252 |
+
93 13 92 1
|
| 253 |
+
94 17 93 1
|
| 254 |
+
95 18 94 1
|
| 255 |
+
96 21 95 1
|
| 256 |
+
97 21 96 1
|
| 257 |
+
98 23 97 1
|
| 258 |
+
99 24 98 1
|
| 259 |
+
100 25 99 1
|
| 260 |
+
101 26 100 1
|
| 261 |
+
102 27 101 1
|
| 262 |
+
103 28 102 1
|
| 263 |
+
104 29 103 1
|
| 264 |
+
105 29 104 1
|
| 265 |
+
106 32 105 1
|
| 266 |
+
107 33 106 1
|
| 267 |
+
108 33 107 1
|
| 268 |
+
109 36 108 1
|
| 269 |
+
110 37 109 1
|
| 270 |
+
111 40 110 1
|
| 271 |
+
112 40 111 1
|
| 272 |
+
113 42 112 1
|
| 273 |
+
114 43 113 1
|
| 274 |
+
115 44 114 1
|
| 275 |
+
116 45 115 1
|
| 276 |
+
117 46 116 1
|
| 277 |
+
118 47 117 1
|
| 278 |
+
119 48 118 1
|
| 279 |
+
120 51 119 1
|
| 280 |
+
121 51 120 1
|
| 281 |
+
122 52 121 1
|
| 282 |
+
123 52 122 1
|
| 283 |
+
124 56 123 1
|
| 284 |
+
125 57 124 1
|
| 285 |
+
126 60 125 1
|
| 286 |
+
127 60 126 1
|
| 287 |
+
128 60 127 1
|
| 288 |
+
129 61 128 1
|
| 289 |
+
130 62 129 1
|
| 290 |
+
131 65 130 1
|
| 291 |
+
132 65 131 1
|
| 292 |
+
133 65 132 1
|
| 293 |
+
134 66 133 1
|
| 294 |
+
135 67 134 1
|
| 295 |
+
136 70 135 1
|
| 296 |
+
137 70 136 1
|
| 297 |
+
138 71 137 1
|
| 298 |
+
139 71 138 1
|
| 299 |
+
140 75 139 1
|
| 300 |
+
141 76 140 1
|
| 301 |
+
142 79 141 1
|
| 302 |
+
143 80 142 1
|
| 303 |
+
144 81 143 1
|
| 304 |
+
145 81 144 1
|
| 305 |
+
146 81 145 1
|
| 306 |
+
147 82 146 1
|
| 307 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 308 |
+
1 ASP 1
|
| 309 |
+
|
1om9/1om9_ligand.sdf
ADDED
|
@@ -0,0 +1,307 @@
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|
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|
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| 221 |
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67 66 1 0 0 0
|
| 222 |
+
67 70 1 0 0 0
|
| 223 |
+
68 67 1 0 0 0
|
| 224 |
+
68 69 2 0 0 0
|
| 225 |
+
70 71 1 0 0 0
|
| 226 |
+
71 72 1 0 0 0
|
| 227 |
+
72 74 2 0 0 0
|
| 228 |
+
72 73 1 0 0 0
|
| 229 |
+
66 63 1 0 0 0
|
| 230 |
+
75 76 1 0 0 0
|
| 231 |
+
76 79 1 0 0 0
|
| 232 |
+
76 77 1 0 0 0
|
| 233 |
+
77 78 2 0 0 0
|
| 234 |
+
79 81 1 0 0 0
|
| 235 |
+
79 80 1 0 0 0
|
| 236 |
+
68 75 1 0 0 0
|
| 237 |
+
77 82 1 0 0 0
|
| 238 |
+
1 83 1 0 0 0
|
| 239 |
+
1 84 1 0 0 0
|
| 240 |
+
1 85 1 0 0 0
|
| 241 |
+
2 86 1 0 0 0
|
| 242 |
+
5 87 1 0 0 0
|
| 243 |
+
5 88 1 0 0 0
|
| 244 |
+
7 89 1 0 0 0
|
| 245 |
+
9 90 1 0 0 0
|
| 246 |
+
10 91 1 0 0 0
|
| 247 |
+
13 92 1 0 0 0
|
| 248 |
+
13 93 1 0 0 0
|
| 249 |
+
15 94 1 0 0 0
|
| 250 |
+
17 95 1 0 0 0
|
| 251 |
+
18 96 1 0 0 0
|
| 252 |
+
21 97 1 0 0 0
|
| 253 |
+
21 98 1 0 0 0
|
| 254 |
+
23 99 1 0 0 0
|
| 255 |
+
24100 1 0 0 0
|
| 256 |
+
25101 1 0 0 0
|
| 257 |
+
26102 1 0 0 0
|
| 258 |
+
27103 1 0 0 0
|
| 259 |
+
28104 1 0 0 0
|
| 260 |
+
29105 1 0 0 0
|
| 261 |
+
29106 1 0 0 0
|
| 262 |
+
32107 1 0 0 0
|
| 263 |
+
33108 1 0 0 0
|
| 264 |
+
33109 1 0 0 0
|
| 265 |
+
36110 1 0 0 0
|
| 266 |
+
37111 1 0 0 0
|
| 267 |
+
40112 1 0 0 0
|
| 268 |
+
40113 1 0 0 0
|
| 269 |
+
42114 1 0 0 0
|
| 270 |
+
43115 1 0 0 0
|
| 271 |
+
44116 1 0 0 0
|
| 272 |
+
45117 1 0 0 0
|
| 273 |
+
46118 1 0 0 0
|
| 274 |
+
47119 1 0 0 0
|
| 275 |
+
48120 1 0 0 0
|
| 276 |
+
51121 1 0 0 0
|
| 277 |
+
51122 1 0 0 0
|
| 278 |
+
52123 1 0 0 0
|
| 279 |
+
52124 1 0 0 0
|
| 280 |
+
54125 1 0 0 0
|
| 281 |
+
56126 1 0 0 0
|
| 282 |
+
57127 1 0 0 0
|
| 283 |
+
60128 1 0 0 0
|
| 284 |
+
60129 1 0 0 0
|
| 285 |
+
60130 1 0 0 0
|
| 286 |
+
61131 1 0 0 0
|
| 287 |
+
62132 1 0 0 0
|
| 288 |
+
65133 1 0 0 0
|
| 289 |
+
65134 1 0 0 0
|
| 290 |
+
65135 1 0 0 0
|
| 291 |
+
66136 1 0 0 0
|
| 292 |
+
67137 1 0 0 0
|
| 293 |
+
70138 1 0 0 0
|
| 294 |
+
70139 1 0 0 0
|
| 295 |
+
71140 1 0 0 0
|
| 296 |
+
71141 1 0 0 0
|
| 297 |
+
73142 1 0 0 0
|
| 298 |
+
75143 1 0 0 0
|
| 299 |
+
76144 1 0 0 0
|
| 300 |
+
79145 1 0 0 0
|
| 301 |
+
80146 1 0 0 0
|
| 302 |
+
81147 1 0 0 0
|
| 303 |
+
81148 1 0 0 0
|
| 304 |
+
81149 1 0 0 0
|
| 305 |
+
82150 1 0 0 0
|
| 306 |
+
M END
|
| 307 |
+
$$$$
|
1om9/1om9_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1116 @@
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|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N ALA A 1 -23.916 27.712 28.160 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA ALA A 1 -23.208 28.491 27.146 1.00 0.00 C
|
| 4 |
+
ATOM 3 C ALA A 1 -22.271 29.507 27.791 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB ALA A 1 -24.203 29.197 26.228 1.00 0.00 C
|
| 6 |
+
ATOM 5 O ALA A 1 -22.655 30.207 28.732 1.00 0.00 O
|
| 7 |
+
ATOM 6 N SER A 2 -20.885 29.414 27.543 1.00 0.00 N
|
| 8 |
+
ATOM 7 CA SER A 2 -19.864 30.275 28.132 1.00 0.00 C
|
| 9 |
+
ATOM 8 C SER A 2 -19.954 31.695 27.582 1.00 0.00 C
|
| 10 |
+
ATOM 9 CB SER A 2 -18.467 29.706 27.872 1.00 0.00 C
|
| 11 |
+
ATOM 10 O SER A 2 -20.031 31.892 26.368 1.00 0.00 O
|
| 12 |
+
ATOM 11 OG SER A 2 -17.468 30.579 28.370 1.00 0.00 O
|
| 13 |
+
ATOM 12 N ILE A 3 -20.449 32.658 28.310 1.00 0.00 N
|
| 14 |
+
ATOM 13 CA ILE A 3 -20.519 34.065 27.931 1.00 0.00 C
|
| 15 |
+
ATOM 14 C ILE A 3 -19.112 34.602 27.679 1.00 0.00 C
|
| 16 |
+
ATOM 15 CB ILE A 3 -21.229 34.908 29.014 1.00 0.00 C
|
| 17 |
+
ATOM 16 O ILE A 3 -18.197 34.355 28.467 1.00 0.00 O
|
| 18 |
+
ATOM 17 CG1 ILE A 3 -22.655 34.393 29.241 1.00 0.00 C
|
| 19 |
+
ATOM 18 CG2 ILE A 3 -21.236 36.389 28.627 1.00 0.00 C
|
| 20 |
+
ATOM 19 CD1 ILE A 3 -23.332 34.969 30.478 1.00 0.00 C
|
| 21 |
+
ATOM 20 N THR A 4 -18.850 35.141 26.521 1.00 0.00 N
|
| 22 |
+
ATOM 21 CA THR A 4 -17.631 35.863 26.173 1.00 0.00 C
|
| 23 |
+
ATOM 22 C THR A 4 -17.945 37.308 25.798 1.00 0.00 C
|
| 24 |
+
ATOM 23 CB THR A 4 -16.889 35.177 25.011 1.00 0.00 C
|
| 25 |
+
ATOM 24 O THR A 4 -18.910 37.571 25.077 1.00 0.00 O
|
| 26 |
+
ATOM 25 CG2 THR A 4 -15.608 35.927 24.658 1.00 0.00 C
|
| 27 |
+
ATOM 26 OG1 THR A 4 -16.555 33.836 25.389 1.00 0.00 O
|
| 28 |
+
ATOM 27 N VAL A 5 -17.155 38.184 26.315 1.00 0.00 N
|
| 29 |
+
ATOM 28 CA VAL A 5 -17.330 39.607 26.045 1.00 0.00 C
|
| 30 |
+
ATOM 29 C VAL A 5 -16.096 40.153 25.330 1.00 0.00 C
|
| 31 |
+
ATOM 30 CB VAL A 5 -17.589 40.403 27.344 1.00 0.00 C
|
| 32 |
+
ATOM 31 O VAL A 5 -15.001 40.173 25.897 1.00 0.00 O
|
| 33 |
+
ATOM 32 CG1 VAL A 5 -17.794 41.886 27.037 1.00 0.00 C
|
| 34 |
+
ATOM 33 CG2 VAL A 5 -18.799 39.836 28.084 1.00 0.00 C
|
| 35 |
+
ATOM 34 N PRO A 6 -16.259 40.529 24.105 1.00 0.00 N
|
| 36 |
+
ATOM 35 CA PRO A 6 -15.104 41.114 23.422 1.00 0.00 C
|
| 37 |
+
ATOM 36 C PRO A 6 -14.663 42.439 24.037 1.00 0.00 C
|
| 38 |
+
ATOM 37 CB PRO A 6 -15.606 41.316 21.990 1.00 0.00 C
|
| 39 |
+
ATOM 38 O PRO A 6 -15.504 43.281 24.367 1.00 0.00 O
|
| 40 |
+
ATOM 39 CG PRO A 6 -16.831 40.466 21.891 1.00 0.00 C
|
| 41 |
+
ATOM 40 CD PRO A 6 -17.438 40.342 23.258 1.00 0.00 C
|
| 42 |
+
ATOM 41 N LEU A 7 -13.380 42.552 24.170 1.00 0.00 N
|
| 43 |
+
ATOM 42 CA LEU A 7 -12.794 43.737 24.787 1.00 0.00 C
|
| 44 |
+
ATOM 43 C LEU A 7 -13.273 45.006 24.091 1.00 0.00 C
|
| 45 |
+
ATOM 44 CB LEU A 7 -11.265 43.663 24.745 1.00 0.00 C
|
| 46 |
+
ATOM 45 O LEU A 7 -13.569 46.006 24.748 1.00 0.00 O
|
| 47 |
+
ATOM 46 CG LEU A 7 -10.512 44.828 25.389 1.00 0.00 C
|
| 48 |
+
ATOM 47 CD1 LEU A 7 -10.815 44.895 26.882 1.00 0.00 C
|
| 49 |
+
ATOM 48 CD2 LEU A 7 -9.012 44.693 25.149 1.00 0.00 C
|
| 50 |
+
ATOM 49 N GLU A 8 -13.420 44.995 22.763 1.00 0.00 N
|
| 51 |
+
ATOM 50 CA GLU A 8 -13.758 46.170 21.965 1.00 0.00 C
|
| 52 |
+
ATOM 51 C GLU A 8 -15.199 46.607 22.207 1.00 0.00 C
|
| 53 |
+
ATOM 52 CB GLU A 8 -13.536 45.890 20.476 1.00 0.00 C
|
| 54 |
+
ATOM 53 O GLU A 8 -15.572 47.738 21.890 1.00 0.00 O
|
| 55 |
+
ATOM 54 CG GLU A 8 -14.369 44.737 19.936 1.00 0.00 C
|
| 56 |
+
ATOM 55 CD GLU A 8 -13.652 43.398 19.997 1.00 0.00 C
|
| 57 |
+
ATOM 56 OE1 GLU A 8 -12.766 43.223 20.865 1.00 0.00 O
|
| 58 |
+
ATOM 57 OE2 GLU A 8 -13.977 42.517 19.170 1.00 0.00 O
|
| 59 |
+
ATOM 58 N SER A 9 -16.024 45.774 22.757 1.00 0.00 N
|
| 60 |
+
ATOM 59 CA SER A 9 -17.424 46.100 23.004 1.00 0.00 C
|
| 61 |
+
ATOM 60 C SER A 9 -17.613 46.717 24.385 1.00 0.00 C
|
| 62 |
+
ATOM 61 CB SER A 9 -18.297 44.852 22.871 1.00 0.00 C
|
| 63 |
+
ATOM 62 O SER A 9 -18.710 47.164 24.727 1.00 0.00 O
|
| 64 |
+
ATOM 63 OG SER A 9 -18.071 43.962 23.951 1.00 0.00 O
|
| 65 |
+
ATOM 64 N ILE A 10 -16.616 46.728 25.202 1.00 0.00 N
|
| 66 |
+
ATOM 65 CA ILE A 10 -16.731 47.146 26.595 1.00 0.00 C
|
| 67 |
+
ATOM 66 C ILE A 10 -16.592 48.663 26.692 1.00 0.00 C
|
| 68 |
+
ATOM 67 CB ILE A 10 -15.671 46.453 27.481 1.00 0.00 C
|
| 69 |
+
ATOM 68 O ILE A 10 -15.643 49.242 26.158 1.00 0.00 O
|
| 70 |
+
ATOM 69 CG1 ILE A 10 -15.882 44.934 27.475 1.00 0.00 C
|
| 71 |
+
ATOM 70 CG2 ILE A 10 -15.716 47.006 28.908 1.00 0.00 C
|
| 72 |
+
ATOM 71 CD1 ILE A 10 -14.808 44.158 28.227 1.00 0.00 C
|
| 73 |
+
ATOM 72 N LYS A 11 -17.500 49.285 27.274 1.00 0.00 N
|
| 74 |
+
ATOM 73 CA LYS A 11 -17.473 50.717 27.559 1.00 0.00 C
|
| 75 |
+
ATOM 74 C LYS A 11 -17.162 50.978 29.030 1.00 0.00 C
|
| 76 |
+
ATOM 75 CB LYS A 11 -18.807 51.365 27.183 1.00 0.00 C
|
| 77 |
+
ATOM 76 O LYS A 11 -17.675 50.284 29.911 1.00 0.00 O
|
| 78 |
+
ATOM 77 CG LYS A 11 -19.170 51.223 25.712 1.00 0.00 C
|
| 79 |
+
ATOM 78 CD LYS A 11 -20.504 51.887 25.399 1.00 0.00 C
|
| 80 |
+
ATOM 79 CE LYS A 11 -20.911 51.673 23.948 1.00 0.00 C
|
| 81 |
+
ATOM 80 NZ LYS A 11 -22.252 52.260 23.655 1.00 0.00 N
|
| 82 |
+
ATOM 81 N PRO A 12 -16.350 51.894 29.254 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA PRO A 12 -15.997 52.179 30.646 1.00 0.00 C
|
| 84 |
+
ATOM 83 C PRO A 12 -17.144 52.817 31.427 1.00 0.00 C
|
| 85 |
+
ATOM 84 CB PRO A 12 -14.818 53.148 30.521 1.00 0.00 C
|
| 86 |
+
ATOM 85 O PRO A 12 -17.948 53.558 30.856 1.00 0.00 O
|
| 87 |
+
ATOM 86 CG PRO A 12 -15.007 53.808 29.192 1.00 0.00 C
|
| 88 |
+
ATOM 87 CD PRO A 12 -15.674 52.833 28.265 1.00 0.00 C
|
| 89 |
+
ATOM 88 N SER A 13 -17.246 52.505 32.670 1.00 0.00 N
|
| 90 |
+
ATOM 89 CA SER A 13 -18.144 53.198 33.588 1.00 0.00 C
|
| 91 |
+
ATOM 90 C SER A 13 -17.486 54.446 34.168 1.00 0.00 C
|
| 92 |
+
ATOM 91 CB SER A 13 -18.577 52.266 34.721 1.00 0.00 C
|
| 93 |
+
ATOM 92 O SER A 13 -16.351 54.774 33.820 1.00 0.00 O
|
| 94 |
+
ATOM 93 OG SER A 13 -17.545 52.131 35.682 1.00 0.00 O
|
| 95 |
+
ATOM 94 N ASN A 14 -18.272 55.167 34.978 1.00 0.00 N
|
| 96 |
+
ATOM 95 CA ASN A 14 -17.755 56.352 35.654 1.00 0.00 C
|
| 97 |
+
ATOM 96 C ASN A 14 -17.082 55.995 36.977 1.00 0.00 C
|
| 98 |
+
ATOM 97 CB ASN A 14 -18.874 57.370 35.886 1.00 0.00 C
|
| 99 |
+
ATOM 98 O ASN A 14 -16.652 56.880 37.718 1.00 0.00 O
|
| 100 |
+
ATOM 99 CG ASN A 14 -19.394 57.970 34.594 1.00 0.00 C
|
| 101 |
+
ATOM 100 ND2 ASN A 14 -20.676 58.312 34.573 1.00 0.00 N
|
| 102 |
+
ATOM 101 OD1 ASN A 14 -18.650 58.124 33.623 1.00 0.00 O
|
| 103 |
+
ATOM 102 N ILE A 15 -16.951 54.759 37.185 1.00 0.00 N
|
| 104 |
+
ATOM 103 CA ILE A 15 -16.312 54.292 38.410 1.00 0.00 C
|
| 105 |
+
ATOM 104 C ILE A 15 -14.796 54.278 38.230 1.00 0.00 C
|
| 106 |
+
ATOM 105 CB ILE A 15 -16.817 52.888 38.811 1.00 0.00 C
|
| 107 |
+
ATOM 106 O ILE A 15 -14.289 53.787 37.218 1.00 0.00 O
|
| 108 |
+
ATOM 107 CG1 ILE A 15 -18.328 52.916 39.067 1.00 0.00 C
|
| 109 |
+
ATOM 108 CG2 ILE A 15 -16.063 52.373 40.040 1.00 0.00 C
|
| 110 |
+
ATOM 109 CD1 ILE A 15 -18.935 51.548 39.344 1.00 0.00 C
|
| 111 |
+
ATOM 110 N LEU A 16 -14.119 54.813 39.165 1.00 0.00 N
|
| 112 |
+
ATOM 111 CA LEU A 16 -12.660 54.858 39.122 1.00 0.00 C
|
| 113 |
+
ATOM 112 C LEU A 16 -12.071 53.453 39.195 1.00 0.00 C
|
| 114 |
+
ATOM 113 CB LEU A 16 -12.117 55.712 40.270 1.00 0.00 C
|
| 115 |
+
ATOM 114 O LEU A 16 -12.602 52.588 39.896 1.00 0.00 O
|
| 116 |
+
ATOM 115 CG LEU A 16 -12.434 57.207 40.211 1.00 0.00 C
|
| 117 |
+
ATOM 116 CD1 LEU A 16 -11.937 57.904 41.474 1.00 0.00 C
|
| 118 |
+
ATOM 117 CD2 LEU A 16 -11.815 57.837 38.968 1.00 0.00 C
|
| 119 |
+
ATOM 118 N PRO A 17 -11.069 53.279 38.447 1.00 0.00 N
|
| 120 |
+
ATOM 119 CA PRO A 17 -10.421 51.968 38.524 1.00 0.00 C
|
| 121 |
+
ATOM 120 C PRO A 17 -9.908 51.644 39.925 1.00 0.00 C
|
| 122 |
+
ATOM 121 CB PRO A 17 -9.261 52.090 37.532 1.00 0.00 C
|
| 123 |
+
ATOM 122 O PRO A 17 -9.583 52.553 40.693 1.00 0.00 O
|
| 124 |
+
ATOM 123 CG PRO A 17 -9.606 53.272 36.685 1.00 0.00 C
|
| 125 |
+
ATOM 124 CD PRO A 17 -10.471 54.199 37.488 1.00 0.00 C
|
| 126 |
+
ATOM 125 N VAL A 18 -9.787 50.411 40.238 1.00 0.00 N
|
| 127 |
+
ATOM 126 CA VAL A 18 -9.251 49.913 41.500 1.00 0.00 C
|
| 128 |
+
ATOM 127 C VAL A 18 -7.851 49.344 41.278 1.00 0.00 C
|
| 129 |
+
ATOM 128 CB VAL A 18 -10.170 48.839 42.122 1.00 0.00 C
|
| 130 |
+
ATOM 129 O VAL A 18 -7.637 48.545 40.363 1.00 0.00 O
|
| 131 |
+
ATOM 130 CG1 VAL A 18 -9.489 48.170 43.316 1.00 0.00 C
|
| 132 |
+
ATOM 131 CG2 VAL A 18 -11.503 49.455 42.541 1.00 0.00 C
|
| 133 |
+
ATOM 132 N THR A 19 -6.961 49.807 42.122 1.00 0.00 N
|
| 134 |
+
ATOM 133 CA THR A 19 -5.624 49.225 42.088 1.00 0.00 C
|
| 135 |
+
ATOM 134 C THR A 19 -5.595 47.891 42.830 1.00 0.00 C
|
| 136 |
+
ATOM 135 CB THR A 19 -4.584 50.179 42.704 1.00 0.00 C
|
| 137 |
+
ATOM 136 O THR A 19 -5.828 47.842 44.039 1.00 0.00 O
|
| 138 |
+
ATOM 137 CG2 THR A 19 -3.178 49.597 42.609 1.00 0.00 C
|
| 139 |
+
ATOM 138 OG1 THR A 19 -4.620 51.430 42.006 1.00 0.00 O
|
| 140 |
+
ATOM 139 N VAL A 20 -5.285 46.826 42.137 1.00 0.00 N
|
| 141 |
+
ATOM 140 CA VAL A 20 -5.259 45.476 42.691 1.00 0.00 C
|
| 142 |
+
ATOM 141 C VAL A 20 -3.846 45.138 43.162 1.00 0.00 C
|
| 143 |
+
ATOM 142 CB VAL A 20 -5.742 44.430 41.662 1.00 0.00 C
|
| 144 |
+
ATOM 143 O VAL A 20 -3.667 44.515 44.211 1.00 0.00 O
|
| 145 |
+
ATOM 144 CG1 VAL A 20 -5.539 43.013 42.195 1.00 0.00 C
|
| 146 |
+
ATOM 145 CG2 VAL A 20 -7.210 44.667 41.311 1.00 0.00 C
|
| 147 |
+
ATOM 146 N TYR A 21 -2.889 45.545 42.416 1.00 0.00 N
|
| 148 |
+
ATOM 147 CA TYR A 21 -1.474 45.284 42.649 1.00 0.00 C
|
| 149 |
+
ATOM 148 C TYR A 21 -0.616 46.443 42.155 1.00 0.00 C
|
| 150 |
+
ATOM 149 CB TYR A 21 -1.046 43.986 41.956 1.00 0.00 C
|
| 151 |
+
ATOM 150 O TYR A 21 -0.878 47.008 41.091 1.00 0.00 O
|
| 152 |
+
ATOM 151 CG TYR A 21 0.393 43.608 42.210 1.00 0.00 C
|
| 153 |
+
ATOM 152 CD1 TYR A 21 0.770 42.971 43.390 1.00 0.00 C
|
| 154 |
+
ATOM 153 CD2 TYR A 21 1.380 43.891 41.272 1.00 0.00 C
|
| 155 |
+
ATOM 154 CE1 TYR A 21 2.094 42.622 43.629 1.00 0.00 C
|
| 156 |
+
ATOM 155 CE2 TYR A 21 2.710 43.547 41.500 1.00 0.00 C
|
| 157 |
+
ATOM 156 OH TYR A 21 4.369 42.572 42.910 1.00 0.00 O
|
| 158 |
+
ATOM 157 CZ TYR A 21 3.055 42.914 42.680 1.00 0.00 C
|
| 159 |
+
ATOM 158 N ASP A 22 0.307 46.804 43.023 1.00 0.00 N
|
| 160 |
+
ATOM 159 CA ASP A 22 1.221 47.875 42.639 1.00 0.00 C
|
| 161 |
+
ATOM 160 C ASP A 22 2.565 47.732 43.350 1.00 0.00 C
|
| 162 |
+
ATOM 161 CB ASP A 22 0.606 49.242 42.947 1.00 0.00 C
|
| 163 |
+
ATOM 162 O ASP A 22 2.831 48.428 44.332 1.00 0.00 O
|
| 164 |
+
ATOM 163 CG ASP A 22 1.400 50.396 42.358 1.00 0.00 C
|
| 165 |
+
ATOM 164 OD1 ASP A 22 2.397 50.149 41.647 1.00 0.00 O
|
| 166 |
+
ATOM 165 OD2 ASP A 22 1.025 51.561 42.610 1.00 0.00 O
|
| 167 |
+
ATOM 166 N GLN A 23 3.350 46.814 42.842 1.00 0.00 N
|
| 168 |
+
ATOM 167 CA GLN A 23 4.676 46.548 43.391 1.00 0.00 C
|
| 169 |
+
ATOM 168 C GLN A 23 5.675 46.222 42.283 1.00 0.00 C
|
| 170 |
+
ATOM 169 CB GLN A 23 4.621 45.402 44.402 1.00 0.00 C
|
| 171 |
+
ATOM 170 O GLN A 23 5.286 45.776 41.202 1.00 0.00 O
|
| 172 |
+
ATOM 171 CG GLN A 23 3.564 45.585 45.483 1.00 0.00 C
|
| 173 |
+
ATOM 172 CD GLN A 23 3.662 44.545 46.582 1.00 0.00 C
|
| 174 |
+
ATOM 173 NE2 GLN A 23 2.556 44.319 47.285 1.00 0.00 N
|
| 175 |
+
ATOM 174 OE1 GLN A 23 4.721 43.947 46.797 1.00 0.00 O
|
| 176 |
+
ATOM 175 N HIS A 24 6.989 46.513 42.595 1.00 0.00 N
|
| 177 |
+
ATOM 176 CA HIS A 24 8.128 46.162 41.754 1.00 0.00 C
|
| 178 |
+
ATOM 177 C HIS A 24 7.981 46.751 40.354 1.00 0.00 C
|
| 179 |
+
ATOM 178 CB HIS A 24 8.286 44.644 41.671 1.00 0.00 C
|
| 180 |
+
ATOM 179 O HIS A 24 8.363 46.119 39.367 1.00 0.00 O
|
| 181 |
+
ATOM 180 CG HIS A 24 8.402 43.978 43.005 1.00 0.00 C
|
| 182 |
+
ATOM 181 CD2 HIS A 24 7.591 43.093 43.631 1.00 0.00 C
|
| 183 |
+
ATOM 182 ND1 HIS A 24 9.459 44.206 43.860 1.00 0.00 N
|
| 184 |
+
ATOM 183 CE1 HIS A 24 9.292 43.487 44.957 1.00 0.00 C
|
| 185 |
+
ATOM 184 NE2 HIS A 24 8.167 42.803 44.844 1.00 0.00 N
|
| 186 |
+
ATOM 185 N GLY A 25 7.265 47.903 40.269 1.00 0.00 N
|
| 187 |
+
ATOM 186 CA GLY A 25 7.055 48.541 38.978 1.00 0.00 C
|
| 188 |
+
ATOM 187 C GLY A 25 6.010 47.841 38.131 1.00 0.00 C
|
| 189 |
+
ATOM 188 O GLY A 25 5.937 48.061 36.920 1.00 0.00 O
|
| 190 |
+
ATOM 189 N PHE A 26 5.268 46.955 38.656 1.00 0.00 N
|
| 191 |
+
ATOM 190 CA PHE A 26 4.200 46.190 38.025 1.00 0.00 C
|
| 192 |
+
ATOM 191 C PHE A 26 2.847 46.551 38.628 1.00 0.00 C
|
| 193 |
+
ATOM 192 CB PHE A 26 4.454 44.686 38.171 1.00 0.00 C
|
| 194 |
+
ATOM 193 O PHE A 26 2.650 46.435 39.839 1.00 0.00 O
|
| 195 |
+
ATOM 194 CG PHE A 26 3.470 43.829 37.423 1.00 0.00 C
|
| 196 |
+
ATOM 195 CD1 PHE A 26 2.793 44.326 36.316 1.00 0.00 C
|
| 197 |
+
ATOM 196 CD2 PHE A 26 3.220 42.523 37.827 1.00 0.00 C
|
| 198 |
+
ATOM 197 CE1 PHE A 26 1.882 43.534 35.621 1.00 0.00 C
|
| 199 |
+
ATOM 198 CE2 PHE A 26 2.311 41.726 37.138 1.00 0.00 C
|
| 200 |
+
ATOM 199 CZ PHE A 26 1.642 42.234 36.037 1.00 0.00 C
|
| 201 |
+
ATOM 200 N ARG A 27 1.939 47.008 37.818 1.00 0.00 N
|
| 202 |
+
ATOM 201 CA ARG A 27 0.643 47.486 38.289 1.00 0.00 C
|
| 203 |
+
ATOM 202 C ARG A 27 -0.498 46.728 37.618 1.00 0.00 C
|
| 204 |
+
ATOM 203 CB ARG A 27 0.499 48.987 38.031 1.00 0.00 C
|
| 205 |
+
ATOM 204 O ARG A 27 -0.493 46.541 36.399 1.00 0.00 O
|
| 206 |
+
ATOM 205 CG ARG A 27 -0.804 49.578 38.546 1.00 0.00 C
|
| 207 |
+
ATOM 206 CD ARG A 27 -0.828 51.095 38.410 1.00 0.00 C
|
| 208 |
+
ATOM 207 NE ARG A 27 0.028 51.738 39.402 1.00 0.00 N
|
| 209 |
+
ATOM 208 NH1 ARG A 27 -0.301 53.879 38.599 1.00 0.00 N
|
| 210 |
+
ATOM 209 NH2 ARG A 27 1.057 53.526 40.412 1.00 0.00 N
|
| 211 |
+
ATOM 210 CZ ARG A 27 0.260 53.046 39.468 1.00 0.00 C
|
| 212 |
+
ATOM 211 N ILE A 28 -1.468 46.353 38.387 1.00 0.00 N
|
| 213 |
+
ATOM 212 CA ILE A 28 -2.700 45.732 37.910 1.00 0.00 C
|
| 214 |
+
ATOM 213 C ILE A 28 -3.902 46.547 38.379 1.00 0.00 C
|
| 215 |
+
ATOM 214 CB ILE A 28 -2.820 44.271 38.397 1.00 0.00 C
|
| 216 |
+
ATOM 215 O ILE A 28 -4.034 46.844 39.569 1.00 0.00 O
|
| 217 |
+
ATOM 216 CG1 ILE A 28 -1.620 43.447 37.916 1.00 0.00 C
|
| 218 |
+
ATOM 217 CG2 ILE A 28 -4.137 43.650 37.920 1.00 0.00 C
|
| 219 |
+
ATOM 218 CD1 ILE A 28 -1.721 41.962 38.236 1.00 0.00 C
|
| 220 |
+
ATOM 219 N LEU A 29 -4.824 46.841 37.507 1.00 0.00 N
|
| 221 |
+
ATOM 220 CA LEU A 29 -6.020 47.630 37.784 1.00 0.00 C
|
| 222 |
+
ATOM 221 C LEU A 29 -7.276 46.885 37.344 1.00 0.00 C
|
| 223 |
+
ATOM 222 CB LEU A 29 -5.943 48.986 37.078 1.00 0.00 C
|
| 224 |
+
ATOM 223 O LEU A 29 -7.249 46.135 36.366 1.00 0.00 O
|
| 225 |
+
ATOM 224 CG LEU A 29 -4.769 49.886 37.465 1.00 0.00 C
|
| 226 |
+
ATOM 225 CD1 LEU A 29 -4.678 51.076 36.516 1.00 0.00 C
|
| 227 |
+
ATOM 226 CD2 LEU A 29 -4.908 50.356 38.909 1.00 0.00 C
|
| 228 |
+
ATOM 227 N PHE A 30 -8.332 47.104 38.039 1.00 0.00 N
|
| 229 |
+
ATOM 228 CA PHE A 30 -9.679 46.695 37.660 1.00 0.00 C
|
| 230 |
+
ATOM 229 C PHE A 30 -10.481 47.885 37.147 1.00 0.00 C
|
| 231 |
+
ATOM 230 CB PHE A 30 -10.399 46.049 38.847 1.00 0.00 C
|
| 232 |
+
ATOM 231 O PHE A 30 -10.623 48.892 37.844 1.00 0.00 O
|
| 233 |
+
ATOM 232 CG PHE A 30 -9.974 44.630 39.114 1.00 0.00 C
|
| 234 |
+
ATOM 233 CD1 PHE A 30 -8.958 44.041 38.372 1.00 0.00 C
|
| 235 |
+
ATOM 234 CD2 PHE A 30 -10.592 43.884 40.111 1.00 0.00 C
|
| 236 |
+
ATOM 235 CE1 PHE A 30 -8.563 42.729 38.618 1.00 0.00 C
|
| 237 |
+
ATOM 236 CE2 PHE A 30 -10.203 42.572 40.363 1.00 0.00 C
|
| 238 |
+
ATOM 237 CZ PHE A 30 -9.189 41.995 39.615 1.00 0.00 C
|
| 239 |
+
ATOM 238 N HIS A 31 -10.930 47.759 35.931 1.00 0.00 N
|
| 240 |
+
ATOM 239 CA HIS A 31 -11.858 48.717 35.339 1.00 0.00 C
|
| 241 |
+
ATOM 240 C HIS A 31 -13.255 48.121 35.205 1.00 0.00 C
|
| 242 |
+
ATOM 241 CB HIS A 31 -11.350 49.178 33.972 1.00 0.00 C
|
| 243 |
+
ATOM 242 O HIS A 31 -13.412 46.997 34.723 1.00 0.00 O
|
| 244 |
+
ATOM 243 CG HIS A 31 -9.924 49.628 33.982 1.00 0.00 C
|
| 245 |
+
ATOM 244 CD2 HIS A 31 -8.770 48.925 33.890 1.00 0.00 C
|
| 246 |
+
ATOM 245 ND1 HIS A 31 -9.561 50.952 34.099 1.00 0.00 N
|
| 247 |
+
ATOM 246 CE1 HIS A 31 -8.242 51.045 34.079 1.00 0.00 C
|
| 248 |
+
ATOM 247 NE2 HIS A 31 -7.739 49.829 33.954 1.00 0.00 N
|
| 249 |
+
ATOM 248 N PHE A 32 -14.205 48.883 35.599 1.00 0.00 N
|
| 250 |
+
ATOM 249 CA PHE A 32 -15.559 48.340 35.612 1.00 0.00 C
|
| 251 |
+
ATOM 250 C PHE A 32 -16.342 48.811 34.392 1.00 0.00 C
|
| 252 |
+
ATOM 251 CB PHE A 32 -16.290 48.748 36.895 1.00 0.00 C
|
| 253 |
+
ATOM 252 O PHE A 32 -16.340 50.000 34.068 1.00 0.00 O
|
| 254 |
+
ATOM 253 CG PHE A 32 -15.578 48.338 38.156 1.00 0.00 C
|
| 255 |
+
ATOM 254 CD1 PHE A 32 -15.626 47.023 38.602 1.00 0.00 C
|
| 256 |
+
ATOM 255 CD2 PHE A 32 -14.860 49.269 38.895 1.00 0.00 C
|
| 257 |
+
ATOM 256 CE1 PHE A 32 -14.967 46.642 39.769 1.00 0.00 C
|
| 258 |
+
ATOM 257 CE2 PHE A 32 -14.199 48.895 40.061 1.00 0.00 C
|
| 259 |
+
ATOM 258 CZ PHE A 32 -14.255 47.582 40.498 1.00 0.00 C
|
| 260 |
+
ATOM 259 N ALA A 33 -16.980 47.931 33.764 1.00 0.00 N
|
| 261 |
+
ATOM 260 CA ALA A 33 -17.647 48.190 32.490 1.00 0.00 C
|
| 262 |
+
ATOM 261 C ALA A 33 -19.067 48.705 32.711 1.00 0.00 C
|
| 263 |
+
ATOM 262 CB ALA A 33 -17.670 46.926 31.635 1.00 0.00 C
|
| 264 |
+
ATOM 263 O ALA A 33 -19.719 48.345 33.694 1.00 0.00 O
|
| 265 |
+
ATOM 264 N ARG A 34 -19.464 49.525 31.771 1.00 0.00 N
|
| 266 |
+
ATOM 265 CA ARG A 34 -20.841 50.000 31.688 1.00 0.00 C
|
| 267 |
+
ATOM 266 C ARG A 34 -21.701 49.047 30.864 1.00 0.00 C
|
| 268 |
+
ATOM 267 CB ARG A 34 -20.890 51.405 31.084 1.00 0.00 C
|
| 269 |
+
ATOM 268 O ARG A 34 -21.403 48.787 29.697 1.00 0.00 O
|
| 270 |
+
ATOM 269 CG ARG A 34 -22.287 52.002 31.026 1.00 0.00 C
|
| 271 |
+
ATOM 270 CD ARG A 34 -22.287 53.375 30.368 1.00 0.00 C
|
| 272 |
+
ATOM 271 NE ARG A 34 -21.616 54.371 31.199 1.00 0.00 N
|
| 273 |
+
ATOM 272 NH1 ARG A 34 -21.778 56.075 29.648 1.00 0.00 N
|
| 274 |
+
ATOM 273 NH2 ARG A 34 -20.769 56.453 31.671 1.00 0.00 N
|
| 275 |
+
ATOM 274 CZ ARG A 34 -21.390 55.631 30.837 1.00 0.00 C
|
| 276 |
+
ATOM 275 N ASP A 35 -22.828 48.657 31.532 1.00 0.00 N
|
| 277 |
+
ATOM 276 CA ASP A 35 -23.917 47.905 30.918 1.00 0.00 C
|
| 278 |
+
ATOM 277 C ASP A 35 -23.383 46.893 29.906 1.00 0.00 C
|
| 279 |
+
ATOM 278 CB ASP A 35 -24.909 48.853 30.240 1.00 0.00 C
|
| 280 |
+
ATOM 279 O ASP A 35 -23.857 46.835 28.769 1.00 0.00 O
|
| 281 |
+
ATOM 280 CG ASP A 35 -26.252 48.203 29.958 1.00 0.00 C
|
| 282 |
+
ATOM 281 OD1 ASP A 35 -26.531 47.115 30.507 1.00 0.00 O
|
| 283 |
+
ATOM 282 OD2 ASP A 35 -27.037 48.782 29.176 1.00 0.00 O
|
| 284 |
+
ATOM 283 N PRO A 36 -22.508 45.921 30.303 1.00 0.00 N
|
| 285 |
+
ATOM 284 CA PRO A 36 -21.905 45.114 29.238 1.00 0.00 C
|
| 286 |
+
ATOM 285 C PRO A 36 -22.824 43.994 28.755 1.00 0.00 C
|
| 287 |
+
ATOM 286 CB PRO A 36 -20.648 44.543 29.900 1.00 0.00 C
|
| 288 |
+
ATOM 287 O PRO A 36 -22.664 43.500 27.636 1.00 0.00 O
|
| 289 |
+
ATOM 288 CG PRO A 36 -20.946 44.557 31.364 1.00 0.00 C
|
| 290 |
+
ATOM 289 CD PRO A 36 -21.924 45.663 31.641 1.00 0.00 C
|
| 291 |
+
ATOM 290 N LEU A 37 -23.761 43.403 29.607 1.00 0.00 N
|
| 292 |
+
ATOM 291 CA LEU A 37 -24.569 42.257 29.207 1.00 0.00 C
|
| 293 |
+
ATOM 292 C LEU A 37 -26.050 42.523 29.456 1.00 0.00 C
|
| 294 |
+
ATOM 293 CB LEU A 37 -24.130 41.001 29.966 1.00 0.00 C
|
| 295 |
+
ATOM 294 O LEU A 37 -26.558 42.259 30.547 1.00 0.00 O
|
| 296 |
+
ATOM 295 CG LEU A 37 -22.745 40.450 29.621 1.00 0.00 C
|
| 297 |
+
ATOM 296 CD1 LEU A 37 -22.321 39.405 30.648 1.00 0.00 C
|
| 298 |
+
ATOM 297 CD2 LEU A 37 -22.739 39.860 28.216 1.00 0.00 C
|
| 299 |
+
ATOM 298 N PRO A 38 -26.716 43.176 28.413 1.00 0.00 N
|
| 300 |
+
ATOM 299 CA PRO A 38 -28.125 43.531 28.600 1.00 0.00 C
|
| 301 |
+
ATOM 300 C PRO A 38 -28.960 42.369 29.131 1.00 0.00 C
|
| 302 |
+
ATOM 301 CB PRO A 38 -28.577 43.931 27.192 1.00 0.00 C
|
| 303 |
+
ATOM 302 O PRO A 38 -28.815 41.236 28.665 1.00 0.00 O
|
| 304 |
+
ATOM 303 CG PRO A 38 -27.319 44.313 26.482 1.00 0.00 C
|
| 305 |
+
ATOM 304 CD PRO A 38 -26.187 43.507 27.049 1.00 0.00 C
|
| 306 |
+
ATOM 305 N GLY A 39 -29.645 42.625 30.176 1.00 0.00 N
|
| 307 |
+
ATOM 306 CA GLY A 39 -30.513 41.631 30.788 1.00 0.00 C
|
| 308 |
+
ATOM 307 C GLY A 39 -29.831 40.842 31.890 1.00 0.00 C
|
| 309 |
+
ATOM 308 O GLY A 39 -30.479 40.067 32.597 1.00 0.00 O
|
| 310 |
+
ATOM 309 N ARG A 40 -28.561 41.051 32.005 1.00 0.00 N
|
| 311 |
+
ATOM 310 CA ARG A 40 -27.834 40.321 33.039 1.00 0.00 C
|
| 312 |
+
ATOM 311 C ARG A 40 -27.275 41.272 34.091 1.00 0.00 C
|
| 313 |
+
ATOM 312 CB ARG A 40 -26.702 39.499 32.422 1.00 0.00 C
|
| 314 |
+
ATOM 313 O ARG A 40 -26.060 41.452 34.190 1.00 0.00 O
|
| 315 |
+
ATOM 314 CG ARG A 40 -27.177 38.409 31.474 1.00 0.00 C
|
| 316 |
+
ATOM 315 CD ARG A 40 -28.056 37.389 32.184 1.00 0.00 C
|
| 317 |
+
ATOM 316 NE ARG A 40 -27.337 36.713 33.260 1.00 0.00 N
|
| 318 |
+
ATOM 317 NH1 ARG A 40 -26.499 35.026 31.923 1.00 0.00 N
|
| 319 |
+
ATOM 318 NH2 ARG A 40 -26.001 35.076 34.160 1.00 0.00 N
|
| 320 |
+
ATOM 319 CZ ARG A 40 -26.614 35.607 33.112 1.00 0.00 C
|
| 321 |
+
ATOM 320 N SER A 41 -28.149 41.823 34.856 1.00 0.00 N
|
| 322 |
+
ATOM 321 CA SER A 41 -27.794 42.795 35.885 1.00 0.00 C
|
| 323 |
+
ATOM 322 C SER A 41 -27.070 42.127 37.050 1.00 0.00 C
|
| 324 |
+
ATOM 323 CB SER A 41 -29.042 43.516 36.396 1.00 0.00 C
|
| 325 |
+
ATOM 324 O SER A 41 -26.604 42.804 37.968 1.00 0.00 O
|
| 326 |
+
ATOM 325 OG SER A 41 -29.989 42.587 36.896 1.00 0.00 O
|
| 327 |
+
ATOM 326 N ASP A 42 -26.978 40.788 36.952 1.00 0.00 N
|
| 328 |
+
ATOM 327 CA ASP A 42 -26.268 40.047 37.990 1.00 0.00 C
|
| 329 |
+
ATOM 328 C ASP A 42 -24.805 39.834 37.609 1.00 0.00 C
|
| 330 |
+
ATOM 329 CB ASP A 42 -26.945 38.699 38.246 1.00 0.00 C
|
| 331 |
+
ATOM 330 O ASP A 42 -24.037 39.250 38.375 1.00 0.00 O
|
| 332 |
+
ATOM 331 CG ASP A 42 -26.983 37.810 37.015 1.00 0.00 C
|
| 333 |
+
ATOM 332 OD1 ASP A 42 -27.406 38.280 35.937 1.00 0.00 O
|
| 334 |
+
ATOM 333 OD2 ASP A 42 -26.587 36.629 37.126 1.00 0.00 O
|
| 335 |
+
ATOM 334 N VAL A 43 -24.363 40.315 36.485 1.00 0.00 N
|
| 336 |
+
ATOM 335 CA VAL A 43 -23.009 40.076 35.998 1.00 0.00 C
|
| 337 |
+
ATOM 336 C VAL A 43 -22.252 41.400 35.904 1.00 0.00 C
|
| 338 |
+
ATOM 337 CB VAL A 43 -23.017 39.369 34.624 1.00 0.00 C
|
| 339 |
+
ATOM 338 O VAL A 43 -22.742 42.362 35.310 1.00 0.00 O
|
| 340 |
+
ATOM 339 CG1 VAL A 43 -21.593 39.190 34.100 1.00 0.00 C
|
| 341 |
+
ATOM 340 CG2 VAL A 43 -23.727 38.020 34.723 1.00 0.00 C
|
| 342 |
+
ATOM 341 N LEU A 44 -21.119 41.423 36.459 1.00 0.00 N
|
| 343 |
+
ATOM 342 CA LEU A 44 -20.179 42.536 36.369 1.00 0.00 C
|
| 344 |
+
ATOM 343 C LEU A 44 -19.022 42.195 35.438 1.00 0.00 C
|
| 345 |
+
ATOM 344 CB LEU A 44 -19.644 42.899 37.757 1.00 0.00 C
|
| 346 |
+
ATOM 345 O LEU A 44 -18.387 41.149 35.586 1.00 0.00 O
|
| 347 |
+
ATOM 346 CG LEU A 44 -18.711 44.109 37.828 1.00 0.00 C
|
| 348 |
+
ATOM 347 CD1 LEU A 44 -19.452 45.376 37.417 1.00 0.00 C
|
| 349 |
+
ATOM 348 CD2 LEU A 44 -18.128 44.254 39.229 1.00 0.00 C
|
| 350 |
+
ATOM 349 N VAL A 45 -18.806 42.997 34.476 1.00 0.00 N
|
| 351 |
+
ATOM 350 CA VAL A 45 -17.669 42.868 33.571 1.00 0.00 C
|
| 352 |
+
ATOM 351 C VAL A 45 -16.537 43.786 34.028 1.00 0.00 C
|
| 353 |
+
ATOM 352 CB VAL A 45 -18.063 43.195 32.113 1.00 0.00 C
|
| 354 |
+
ATOM 353 O VAL A 45 -16.733 44.994 34.181 1.00 0.00 O
|
| 355 |
+
ATOM 354 CG1 VAL A 45 -16.846 43.115 31.193 1.00 0.00 C
|
| 356 |
+
ATOM 355 CG2 VAL A 45 -19.162 42.249 31.634 1.00 0.00 C
|
| 357 |
+
ATOM 356 N VAL A 46 -15.440 43.232 34.222 1.00 0.00 N
|
| 358 |
+
ATOM 357 CA VAL A 46 -14.258 43.942 34.699 1.00 0.00 C
|
| 359 |
+
ATOM 358 C VAL A 46 -13.113 43.766 33.705 1.00 0.00 C
|
| 360 |
+
ATOM 359 CB VAL A 46 -13.828 43.451 36.100 1.00 0.00 C
|
| 361 |
+
ATOM 360 O VAL A 46 -12.820 42.646 33.277 1.00 0.00 O
|
| 362 |
+
ATOM 361 CG1 VAL A 46 -12.619 44.239 36.600 1.00 0.00 C
|
| 363 |
+
ATOM 362 CG2 VAL A 46 -14.989 43.568 37.085 1.00 0.00 C
|
| 364 |
+
ATOM 363 N VAL A 47 -12.495 44.833 33.350 1.00 0.00 N
|
| 365 |
+
ATOM 364 CA VAL A 47 -11.271 44.758 32.560 1.00 0.00 C
|
| 366 |
+
ATOM 365 C VAL A 47 -10.055 44.833 33.480 1.00 0.00 C
|
| 367 |
+
ATOM 366 CB VAL A 47 -11.209 45.882 31.502 1.00 0.00 C
|
| 368 |
+
ATOM 367 O VAL A 47 -9.890 45.803 34.225 1.00 0.00 O
|
| 369 |
+
ATOM 368 CG1 VAL A 47 -9.901 45.812 30.715 1.00 0.00 C
|
| 370 |
+
ATOM 369 CG2 VAL A 47 -12.408 45.796 30.560 1.00 0.00 C
|
| 371 |
+
ATOM 370 N VAL A 48 -9.305 43.774 33.443 1.00 0.00 N
|
| 372 |
+
ATOM 371 CA VAL A 48 -8.028 43.732 34.147 1.00 0.00 C
|
| 373 |
+
ATOM 372 C VAL A 48 -6.926 44.299 33.255 1.00 0.00 C
|
| 374 |
+
ATOM 373 CB VAL A 48 -7.669 42.295 34.588 1.00 0.00 C
|
| 375 |
+
ATOM 374 O VAL A 48 -6.699 43.804 32.148 1.00 0.00 O
|
| 376 |
+
ATOM 375 CG1 VAL A 48 -6.385 42.288 35.415 1.00 0.00 C
|
| 377 |
+
ATOM 376 CG2 VAL A 48 -8.822 41.678 35.380 1.00 0.00 C
|
| 378 |
+
ATOM 377 N SER A 49 -6.289 45.314 33.680 1.00 0.00 N
|
| 379 |
+
ATOM 378 CA SER A 49 -5.159 45.862 32.936 1.00 0.00 C
|
| 380 |
+
ATOM 379 C SER A 49 -3.856 45.703 33.714 1.00 0.00 C
|
| 381 |
+
ATOM 380 CB SER A 49 -5.394 47.340 32.618 1.00 0.00 C
|
| 382 |
+
ATOM 381 O SER A 49 -3.812 45.953 34.920 1.00 0.00 O
|
| 383 |
+
ATOM 382 OG SER A 49 -5.369 48.120 33.800 1.00 0.00 O
|
| 384 |
+
ATOM 383 N MET A 50 -2.860 45.263 33.028 1.00 0.00 N
|
| 385 |
+
ATOM 384 CA MET A 50 -1.524 45.071 33.587 1.00 0.00 C
|
| 386 |
+
ATOM 385 C MET A 50 -0.501 45.939 32.863 1.00 0.00 C
|
| 387 |
+
ATOM 386 CB MET A 50 -1.114 43.599 33.505 1.00 0.00 C
|
| 388 |
+
ATOM 387 O MET A 50 -0.378 45.869 31.638 1.00 0.00 O
|
| 389 |
+
ATOM 388 CG MET A 50 -2.166 42.639 34.036 1.00 0.00 C
|
| 390 |
+
ATOM 389 SD MET A 50 -1.677 40.882 33.842 1.00 0.00 S
|
| 391 |
+
ATOM 390 CE MET A 50 -3.272 40.070 34.138 1.00 0.00 C
|
| 392 |
+
ATOM 391 N LEU A 51 0.238 46.732 33.625 1.00 0.00 N
|
| 393 |
+
ATOM 392 CA LEU A 51 1.253 47.642 33.108 1.00 0.00 C
|
| 394 |
+
ATOM 393 C LEU A 51 2.539 47.540 33.921 1.00 0.00 C
|
| 395 |
+
ATOM 394 CB LEU A 51 0.739 49.084 33.124 1.00 0.00 C
|
| 396 |
+
ATOM 395 O LEU A 51 2.502 47.238 35.115 1.00 0.00 O
|
| 397 |
+
ATOM 396 CG LEU A 51 -0.532 49.360 32.319 1.00 0.00 C
|
| 398 |
+
ATOM 397 CD1 LEU A 51 -1.691 49.691 33.253 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD2 LEU A 51 -0.300 50.492 31.324 1.00 0.00 C
|
| 400 |
+
ATOM 399 N SER A 52 3.589 47.835 33.175 1.00 0.00 N
|
| 401 |
+
ATOM 400 CA SER A 52 4.873 47.771 33.867 1.00 0.00 C
|
| 402 |
+
ATOM 401 C SER A 52 5.722 49.004 33.571 1.00 0.00 C
|
| 403 |
+
ATOM 402 CB SER A 52 5.636 46.508 33.467 1.00 0.00 C
|
| 404 |
+
ATOM 403 O SER A 52 5.794 49.454 32.426 1.00 0.00 O
|
| 405 |
+
ATOM 404 OG SER A 52 6.942 46.516 34.015 1.00 0.00 O
|
| 406 |
+
ATOM 405 N THR A 53 6.376 49.555 34.625 1.00 0.00 N
|
| 407 |
+
ATOM 406 CA THR A 53 7.402 50.587 34.523 1.00 0.00 C
|
| 408 |
+
ATOM 407 C THR A 53 8.744 50.069 35.034 1.00 0.00 C
|
| 409 |
+
ATOM 408 CB THR A 53 7.004 51.851 35.308 1.00 0.00 C
|
| 410 |
+
ATOM 409 O THR A 53 9.625 50.855 35.387 1.00 0.00 O
|
| 411 |
+
ATOM 410 CG2 THR A 53 5.752 52.492 34.718 1.00 0.00 C
|
| 412 |
+
ATOM 411 OG1 THR A 53 6.747 51.497 36.673 1.00 0.00 O
|
| 413 |
+
ATOM 412 N ALA A 54 8.860 48.817 35.132 1.00 0.00 N
|
| 414 |
+
ATOM 413 CA ALA A 54 10.097 48.181 35.575 1.00 0.00 C
|
| 415 |
+
ATOM 414 C ALA A 54 11.165 48.242 34.487 1.00 0.00 C
|
| 416 |
+
ATOM 415 CB ALA A 54 9.836 46.732 35.978 1.00 0.00 C
|
| 417 |
+
ATOM 416 O ALA A 54 10.853 48.172 33.297 1.00 0.00 O
|
| 418 |
+
ATOM 417 N PRO A 55 12.447 48.351 34.906 1.00 0.00 N
|
| 419 |
+
ATOM 418 CA PRO A 55 13.535 48.392 33.925 1.00 0.00 C
|
| 420 |
+
ATOM 419 C PRO A 55 13.770 47.043 33.250 1.00 0.00 C
|
| 421 |
+
ATOM 420 CB PRO A 55 14.749 48.803 34.762 1.00 0.00 C
|
| 422 |
+
ATOM 421 O PRO A 55 14.413 46.979 32.198 1.00 0.00 O
|
| 423 |
+
ATOM 422 CG PRO A 55 14.405 48.398 36.159 1.00 0.00 C
|
| 424 |
+
ATOM 423 CD PRO A 55 12.920 48.527 36.341 1.00 0.00 C
|
| 425 |
+
ATOM 424 N GLN A 56 13.302 45.945 33.766 1.00 0.00 N
|
| 426 |
+
ATOM 425 CA GLN A 56 13.398 44.602 33.204 1.00 0.00 C
|
| 427 |
+
ATOM 426 C GLN A 56 12.045 44.123 32.688 1.00 0.00 C
|
| 428 |
+
ATOM 427 CB GLN A 56 13.940 43.621 34.246 1.00 0.00 C
|
| 429 |
+
ATOM 428 O GLN A 56 10.999 44.547 33.185 1.00 0.00 O
|
| 430 |
+
ATOM 429 CG GLN A 56 15.313 43.994 34.786 1.00 0.00 C
|
| 431 |
+
ATOM 430 CD GLN A 56 15.812 43.026 35.843 1.00 0.00 C
|
| 432 |
+
ATOM 431 NE2 GLN A 56 16.634 43.523 36.760 1.00 0.00 N
|
| 433 |
+
ATOM 432 OE1 GLN A 56 15.459 41.842 35.834 1.00 0.00 O
|
| 434 |
+
ATOM 433 N PRO A 57 12.122 43.266 31.671 1.00 0.00 N
|
| 435 |
+
ATOM 434 CA PRO A 57 10.868 42.671 31.202 1.00 0.00 C
|
| 436 |
+
ATOM 435 C PRO A 57 10.195 41.802 32.261 1.00 0.00 C
|
| 437 |
+
ATOM 436 CB PRO A 57 11.305 41.829 30.001 1.00 0.00 C
|
| 438 |
+
ATOM 437 O PRO A 57 10.875 41.221 33.111 1.00 0.00 O
|
| 439 |
+
ATOM 438 CG PRO A 57 12.761 41.574 30.222 1.00 0.00 C
|
| 440 |
+
ATOM 439 CD PRO A 57 13.334 42.722 31.002 1.00 0.00 C
|
| 441 |
+
ATOM 440 N ILE A 58 8.924 41.792 32.259 1.00 0.00 N
|
| 442 |
+
ATOM 441 CA ILE A 58 8.123 40.878 33.068 1.00 0.00 C
|
| 443 |
+
ATOM 442 C ILE A 58 7.564 39.764 32.186 1.00 0.00 C
|
| 444 |
+
ATOM 443 CB ILE A 58 6.974 41.620 33.788 1.00 0.00 C
|
| 445 |
+
ATOM 444 O ILE A 58 6.941 40.033 31.156 1.00 0.00 O
|
| 446 |
+
ATOM 445 CG1 ILE A 58 7.533 42.753 34.658 1.00 0.00 C
|
| 447 |
+
ATOM 446 CG2 ILE A 58 6.145 40.644 34.627 1.00 0.00 C
|
| 448 |
+
ATOM 447 CD1 ILE A 58 6.467 43.546 35.398 1.00 0.00 C
|
| 449 |
+
ATOM 448 N ARG A 59 7.746 38.462 32.593 1.00 0.00 N
|
| 450 |
+
ATOM 449 CA ARG A 59 7.348 37.321 31.775 1.00 0.00 C
|
| 451 |
+
ATOM 450 C ARG A 59 6.532 36.322 32.590 1.00 0.00 C
|
| 452 |
+
ATOM 451 CB ARG A 59 8.577 36.630 31.179 1.00 0.00 C
|
| 453 |
+
ATOM 452 O ARG A 59 6.518 36.383 33.821 1.00 0.00 O
|
| 454 |
+
ATOM 453 CG ARG A 59 9.430 37.538 30.308 1.00 0.00 C
|
| 455 |
+
ATOM 454 CD ARG A 59 10.673 36.823 29.796 1.00 0.00 C
|
| 456 |
+
ATOM 455 NE ARG A 59 11.622 37.756 29.195 1.00 0.00 N
|
| 457 |
+
ATOM 456 NH1 ARG A 59 12.960 36.118 28.264 1.00 0.00 N
|
| 458 |
+
ATOM 457 NH2 ARG A 59 13.485 38.331 27.981 1.00 0.00 N
|
| 459 |
+
ATOM 458 CZ ARG A 59 12.687 37.399 28.482 1.00 0.00 C
|
| 460 |
+
ATOM 459 N ASN A 60 5.843 35.453 31.897 1.00 0.00 N
|
| 461 |
+
ATOM 460 CA ASN A 60 5.089 34.355 32.491 1.00 0.00 C
|
| 462 |
+
ATOM 461 C ASN A 60 4.057 34.862 33.495 1.00 0.00 C
|
| 463 |
+
ATOM 462 CB ASN A 60 6.034 33.356 33.162 1.00 0.00 C
|
| 464 |
+
ATOM 463 O ASN A 60 3.967 34.350 34.612 1.00 0.00 O
|
| 465 |
+
ATOM 464 CG ASN A 60 7.064 32.792 32.203 1.00 0.00 C
|
| 466 |
+
ATOM 465 ND2 ASN A 60 8.303 32.673 32.666 1.00 0.00 N
|
| 467 |
+
ATOM 466 OD1 ASN A 60 6.749 32.469 31.054 1.00 0.00 O
|
| 468 |
+
ATOM 467 N ILE A 61 3.358 35.931 33.047 1.00 0.00 N
|
| 469 |
+
ATOM 468 CA ILE A 61 2.334 36.520 33.902 1.00 0.00 C
|
| 470 |
+
ATOM 469 C ILE A 61 1.102 35.617 33.929 1.00 0.00 C
|
| 471 |
+
ATOM 470 CB ILE A 61 1.948 37.938 33.427 1.00 0.00 C
|
| 472 |
+
ATOM 471 O ILE A 61 0.564 35.259 32.878 1.00 0.00 O
|
| 473 |
+
ATOM 472 CG1 ILE A 61 3.158 38.876 33.508 1.00 0.00 C
|
| 474 |
+
ATOM 473 CG2 ILE A 61 0.777 38.483 34.252 1.00 0.00 C
|
| 475 |
+
ATOM 474 CD1 ILE A 61 2.977 40.187 32.754 1.00 0.00 C
|
| 476 |
+
ATOM 475 N VAL A 62 0.636 35.276 35.086 1.00 0.00 N
|
| 477 |
+
ATOM 476 CA VAL A 62 -0.606 34.538 35.294 1.00 0.00 C
|
| 478 |
+
ATOM 477 C VAL A 62 -1.412 35.190 36.416 1.00 0.00 C
|
| 479 |
+
ATOM 478 CB VAL A 62 -0.337 33.053 35.624 1.00 0.00 C
|
| 480 |
+
ATOM 479 O VAL A 62 -0.953 35.261 37.558 1.00 0.00 O
|
| 481 |
+
ATOM 480 CG1 VAL A 62 -1.650 32.299 35.827 1.00 0.00 C
|
| 482 |
+
ATOM 481 CG2 VAL A 62 0.490 32.403 34.516 1.00 0.00 C
|
| 483 |
+
ATOM 482 N PHE A 63 -2.506 35.707 36.055 1.00 0.00 N
|
| 484 |
+
ATOM 483 CA PHE A 63 -3.464 36.271 36.997 1.00 0.00 C
|
| 485 |
+
ATOM 484 C PHE A 63 -4.665 35.348 37.166 1.00 0.00 C
|
| 486 |
+
ATOM 485 CB PHE A 63 -3.927 37.656 36.533 1.00 0.00 C
|
| 487 |
+
ATOM 486 O PHE A 63 -5.346 35.024 36.191 1.00 0.00 O
|
| 488 |
+
ATOM 487 CG PHE A 63 -4.900 38.317 37.472 1.00 0.00 C
|
| 489 |
+
ATOM 488 CD1 PHE A 63 -4.446 39.040 38.568 1.00 0.00 C
|
| 490 |
+
ATOM 489 CD2 PHE A 63 -6.268 38.217 37.258 1.00 0.00 C
|
| 491 |
+
ATOM 490 CE1 PHE A 63 -5.344 39.655 39.440 1.00 0.00 C
|
| 492 |
+
ATOM 491 CE2 PHE A 63 -7.171 38.827 38.123 1.00 0.00 C
|
| 493 |
+
ATOM 492 CZ PHE A 63 -6.707 39.544 39.214 1.00 0.00 C
|
| 494 |
+
ATOM 493 N GLN A 64 -4.934 34.934 38.339 1.00 0.00 N
|
| 495 |
+
ATOM 494 CA GLN A 64 -6.074 34.091 38.685 1.00 0.00 C
|
| 496 |
+
ATOM 495 C GLN A 64 -6.948 34.754 39.745 1.00 0.00 C
|
| 497 |
+
ATOM 496 CB GLN A 64 -5.600 32.722 39.177 1.00 0.00 C
|
| 498 |
+
ATOM 497 O GLN A 64 -6.462 35.558 40.544 1.00 0.00 O
|
| 499 |
+
ATOM 498 CG GLN A 64 -4.784 31.947 38.151 1.00 0.00 C
|
| 500 |
+
ATOM 499 CD GLN A 64 -4.223 30.651 38.704 1.00 0.00 C
|
| 501 |
+
ATOM 500 NE2 GLN A 64 -4.616 29.531 38.106 1.00 0.00 N
|
| 502 |
+
ATOM 501 OE1 GLN A 64 -3.440 30.656 39.660 1.00 0.00 O
|
| 503 |
+
ATOM 502 N SER A 65 -8.224 34.395 39.720 1.00 0.00 N
|
| 504 |
+
ATOM 503 CA SER A 65 -9.179 34.964 40.666 1.00 0.00 C
|
| 505 |
+
ATOM 504 C SER A 65 -10.148 33.905 41.179 1.00 0.00 C
|
| 506 |
+
ATOM 505 CB SER A 65 -9.960 36.108 40.017 1.00 0.00 C
|
| 507 |
+
ATOM 506 O SER A 65 -10.446 32.935 40.477 1.00 0.00 O
|
| 508 |
+
ATOM 507 OG SER A 65 -10.747 35.630 38.938 1.00 0.00 O
|
| 509 |
+
ATOM 508 N ALA A 66 -10.541 34.074 42.349 1.00 0.00 N
|
| 510 |
+
ATOM 509 CA ALA A 66 -11.527 33.214 42.999 1.00 0.00 C
|
| 511 |
+
ATOM 510 C ALA A 66 -12.532 34.040 43.798 1.00 0.00 C
|
| 512 |
+
ATOM 511 CB ALA A 66 -10.833 32.202 43.907 1.00 0.00 C
|
| 513 |
+
ATOM 512 O ALA A 66 -12.203 35.121 44.292 1.00 0.00 O
|
| 514 |
+
ATOM 513 N VAL A 67 -13.785 33.487 43.938 1.00 0.00 N
|
| 515 |
+
ATOM 514 CA VAL A 67 -14.862 34.134 44.681 1.00 0.00 C
|
| 516 |
+
ATOM 515 C VAL A 67 -15.602 33.098 45.523 1.00 0.00 C
|
| 517 |
+
ATOM 516 CB VAL A 67 -15.848 34.858 43.737 1.00 0.00 C
|
| 518 |
+
ATOM 517 O VAL A 67 -15.433 31.893 45.327 1.00 0.00 O
|
| 519 |
+
ATOM 518 CG1 VAL A 67 -15.164 36.031 43.038 1.00 0.00 C
|
| 520 |
+
ATOM 519 CG2 VAL A 67 -16.419 33.880 42.712 1.00 0.00 C
|
| 521 |
+
ATOM 520 N PRO A 68 -16.376 33.537 46.450 1.00 0.00 N
|
| 522 |
+
ATOM 521 CA PRO A 68 -17.180 32.583 47.218 1.00 0.00 C
|
| 523 |
+
ATOM 522 C PRO A 68 -18.112 31.754 46.338 1.00 0.00 C
|
| 524 |
+
ATOM 523 CB PRO A 68 -17.978 33.480 48.168 1.00 0.00 C
|
| 525 |
+
ATOM 524 O PRO A 68 -18.502 32.198 45.255 1.00 0.00 O
|
| 526 |
+
ATOM 525 CG PRO A 68 -17.137 34.703 48.336 1.00 0.00 C
|
| 527 |
+
ATOM 526 CD PRO A 68 -16.462 35.001 47.028 1.00 0.00 C
|
| 528 |
+
ATOM 527 N LYS A 69 -18.548 30.686 46.888 1.00 0.00 N
|
| 529 |
+
ATOM 528 CA LYS A 69 -19.278 29.673 46.131 1.00 0.00 C
|
| 530 |
+
ATOM 529 C LYS A 69 -20.611 30.217 45.625 1.00 0.00 C
|
| 531 |
+
ATOM 530 CB LYS A 69 -19.513 28.429 46.989 1.00 0.00 C
|
| 532 |
+
ATOM 531 O LYS A 69 -21.146 29.732 44.626 1.00 0.00 O
|
| 533 |
+
ATOM 532 CG LYS A 69 -18.267 27.581 47.203 1.00 0.00 C
|
| 534 |
+
ATOM 533 CD LYS A 69 -18.586 26.304 47.972 1.00 0.00 C
|
| 535 |
+
ATOM 534 CE LYS A 69 -17.340 25.455 48.187 1.00 0.00 C
|
| 536 |
+
ATOM 535 NZ LYS A 69 -17.635 24.234 48.995 1.00 0.00 N
|
| 537 |
+
ATOM 536 N VAL A 70 -21.143 31.174 46.298 1.00 0.00 N
|
| 538 |
+
ATOM 537 CA VAL A 70 -22.450 31.713 45.936 1.00 0.00 C
|
| 539 |
+
ATOM 538 C VAL A 70 -22.314 32.618 44.713 1.00 0.00 C
|
| 540 |
+
ATOM 539 CB VAL A 70 -23.088 32.492 47.107 1.00 0.00 C
|
| 541 |
+
ATOM 540 O VAL A 70 -23.314 33.101 44.176 1.00 0.00 O
|
| 542 |
+
ATOM 541 CG1 VAL A 70 -23.407 31.553 48.269 1.00 0.00 C
|
| 543 |
+
ATOM 542 CG2 VAL A 70 -22.163 33.619 47.564 1.00 0.00 C
|
| 544 |
+
ATOM 543 N MET A 71 -21.064 32.843 44.251 1.00 0.00 N
|
| 545 |
+
ATOM 544 CA MET A 71 -20.738 33.623 43.060 1.00 0.00 C
|
| 546 |
+
ATOM 545 C MET A 71 -19.979 32.774 42.045 1.00 0.00 C
|
| 547 |
+
ATOM 546 CB MET A 71 -19.910 34.855 43.434 1.00 0.00 C
|
| 548 |
+
ATOM 547 O MET A 71 -19.554 31.660 42.355 1.00 0.00 O
|
| 549 |
+
ATOM 548 CG MET A 71 -20.600 35.778 44.424 1.00 0.00 C
|
| 550 |
+
ATOM 549 SD MET A 71 -19.565 37.225 44.874 1.00 0.00 S
|
| 551 |
+
ATOM 550 CE MET A 71 -20.565 37.930 46.215 1.00 0.00 C
|
| 552 |
+
ATOM 551 N LYS A 72 -19.881 33.359 40.863 1.00 0.00 N
|
| 553 |
+
ATOM 552 CA LYS A 72 -19.073 32.739 39.818 1.00 0.00 C
|
| 554 |
+
ATOM 553 C LYS A 72 -18.141 33.758 39.168 1.00 0.00 C
|
| 555 |
+
ATOM 554 CB LYS A 72 -19.967 32.096 38.758 1.00 0.00 C
|
| 556 |
+
ATOM 555 O LYS A 72 -18.520 34.913 38.964 1.00 0.00 O
|
| 557 |
+
ATOM 556 CG LYS A 72 -20.804 30.935 39.276 1.00 0.00 C
|
| 558 |
+
ATOM 557 CD LYS A 72 -21.621 30.293 38.161 1.00 0.00 C
|
| 559 |
+
ATOM 558 CE LYS A 72 -22.497 29.165 38.688 1.00 0.00 C
|
| 560 |
+
ATOM 559 NZ LYS A 72 -23.306 28.538 37.599 1.00 0.00 N
|
| 561 |
+
ATOM 560 N VAL A 73 -16.950 33.317 38.880 1.00 0.00 N
|
| 562 |
+
ATOM 561 CA VAL A 73 -15.996 34.188 38.203 1.00 0.00 C
|
| 563 |
+
ATOM 562 C VAL A 73 -15.394 33.461 37.002 1.00 0.00 C
|
| 564 |
+
ATOM 563 CB VAL A 73 -14.876 34.655 39.159 1.00 0.00 C
|
| 565 |
+
ATOM 564 O VAL A 73 -15.102 32.265 37.075 1.00 0.00 O
|
| 566 |
+
ATOM 565 CG1 VAL A 73 -14.073 33.462 39.674 1.00 0.00 C
|
| 567 |
+
ATOM 566 CG2 VAL A 73 -13.959 35.657 38.458 1.00 0.00 C
|
| 568 |
+
ATOM 567 N LYS A 74 -15.262 34.136 35.989 1.00 0.00 N
|
| 569 |
+
ATOM 568 CA LYS A 74 -14.627 33.645 34.770 1.00 0.00 C
|
| 570 |
+
ATOM 569 C LYS A 74 -13.605 34.647 34.240 1.00 0.00 C
|
| 571 |
+
ATOM 570 CB LYS A 74 -15.677 33.352 33.698 1.00 0.00 C
|
| 572 |
+
ATOM 571 O LYS A 74 -13.917 35.828 34.070 1.00 0.00 O
|
| 573 |
+
ATOM 572 CG LYS A 74 -15.106 32.760 32.417 1.00 0.00 C
|
| 574 |
+
ATOM 573 CD LYS A 74 -16.202 32.460 31.402 1.00 0.00 C
|
| 575 |
+
ATOM 574 CE LYS A 74 -15.626 31.937 30.093 1.00 0.00 C
|
| 576 |
+
ATOM 575 NZ LYS A 74 -16.697 31.644 29.095 1.00 0.00 N
|
| 577 |
+
ATOM 576 N LEU A 75 -12.437 34.127 33.992 1.00 0.00 N
|
| 578 |
+
ATOM 577 CA LEU A 75 -11.406 34.922 33.336 1.00 0.00 C
|
| 579 |
+
ATOM 578 C LEU A 75 -11.267 34.528 31.869 1.00 0.00 C
|
| 580 |
+
ATOM 579 CB LEU A 75 -10.063 34.755 34.050 1.00 0.00 C
|
| 581 |
+
ATOM 580 O LEU A 75 -11.053 33.355 31.555 1.00 0.00 O
|
| 582 |
+
ATOM 581 CG LEU A 75 -9.916 35.469 35.395 1.00 0.00 C
|
| 583 |
+
ATOM 582 CD1 LEU A 75 -8.747 34.885 36.180 1.00 0.00 C
|
| 584 |
+
ATOM 583 CD2 LEU A 75 -9.733 36.967 35.187 1.00 0.00 C
|
| 585 |
+
ATOM 584 N GLN A 76 -11.483 35.420 31.014 1.00 0.00 N
|
| 586 |
+
ATOM 585 CA GLN A 76 -11.144 35.189 29.614 1.00 0.00 C
|
| 587 |
+
ATOM 586 C GLN A 76 -9.631 35.198 29.405 1.00 0.00 C
|
| 588 |
+
ATOM 587 CB GLN A 76 -11.802 36.241 28.720 1.00 0.00 C
|
| 589 |
+
ATOM 588 O GLN A 76 -8.883 35.659 30.270 1.00 0.00 O
|
| 590 |
+
ATOM 589 CG GLN A 76 -13.323 36.254 28.805 1.00 0.00 C
|
| 591 |
+
ATOM 590 CD GLN A 76 -13.958 37.206 27.810 1.00 0.00 C
|
| 592 |
+
ATOM 591 NE2 GLN A 76 -13.266 38.301 27.512 1.00 0.00 N
|
| 593 |
+
ATOM 592 OE1 GLN A 76 -15.061 36.960 27.310 1.00 0.00 O
|
| 594 |
+
ATOM 593 N PRO A 77 -9.156 34.638 28.287 1.00 0.00 N
|
| 595 |
+
ATOM 594 CA PRO A 77 -7.713 34.655 28.043 1.00 0.00 C
|
| 596 |
+
ATOM 595 C PRO A 77 -7.139 36.071 27.997 1.00 0.00 C
|
| 597 |
+
ATOM 596 CB PRO A 77 -7.578 33.968 26.681 1.00 0.00 C
|
| 598 |
+
ATOM 597 O PRO A 77 -7.778 36.983 27.468 1.00 0.00 O
|
| 599 |
+
ATOM 598 CG PRO A 77 -8.782 33.089 26.576 1.00 0.00 C
|
| 600 |
+
ATOM 599 CD PRO A 77 -9.938 33.783 27.238 1.00 0.00 C
|
| 601 |
+
ATOM 600 N PRO A 78 -5.959 36.201 28.614 1.00 0.00 N
|
| 602 |
+
ATOM 601 CA PRO A 78 -5.318 37.516 28.539 1.00 0.00 C
|
| 603 |
+
ATOM 602 C PRO A 78 -4.827 37.854 27.134 1.00 0.00 C
|
| 604 |
+
ATOM 603 CB PRO A 78 -4.144 37.391 29.513 1.00 0.00 C
|
| 605 |
+
ATOM 604 O PRO A 78 -4.622 36.955 26.314 1.00 0.00 O
|
| 606 |
+
ATOM 605 CG PRO A 78 -3.782 35.941 29.492 1.00 0.00 C
|
| 607 |
+
ATOM 606 CD PRO A 78 -5.042 35.138 29.337 1.00 0.00 C
|
| 608 |
+
ATOM 607 N SER A 79 -4.573 39.099 26.871 1.00 0.00 N
|
| 609 |
+
ATOM 608 CA SER A 79 -4.078 39.532 25.568 1.00 0.00 C
|
| 610 |
+
ATOM 609 C SER A 79 -2.613 39.153 25.379 1.00 0.00 C
|
| 611 |
+
ATOM 610 CB SER A 79 -4.247 41.043 25.405 1.00 0.00 C
|
| 612 |
+
ATOM 611 O SER A 79 -2.090 39.214 24.265 1.00 0.00 O
|
| 613 |
+
ATOM 612 OG SER A 79 -3.456 41.743 26.352 1.00 0.00 O
|
| 614 |
+
ATOM 613 N GLY A 80 -1.957 38.771 26.388 1.00 0.00 N
|
| 615 |
+
ATOM 614 CA GLY A 80 -0.558 38.378 26.403 1.00 0.00 C
|
| 616 |
+
ATOM 615 C GLY A 80 -0.065 37.976 27.781 1.00 0.00 C
|
| 617 |
+
ATOM 616 O GLY A 80 -0.815 38.039 28.757 1.00 0.00 O
|
| 618 |
+
ATOM 617 N THR A 81 1.205 37.581 27.845 1.00 0.00 N
|
| 619 |
+
ATOM 618 CA THR A 81 1.721 37.107 29.124 1.00 0.00 C
|
| 620 |
+
ATOM 619 C THR A 81 3.096 37.705 29.407 1.00 0.00 C
|
| 621 |
+
ATOM 620 CB THR A 81 1.810 35.570 29.155 1.00 0.00 C
|
| 622 |
+
ATOM 621 O THR A 81 3.817 37.227 30.285 1.00 0.00 O
|
| 623 |
+
ATOM 622 CG2 THR A 81 0.432 34.935 29.003 1.00 0.00 C
|
| 624 |
+
ATOM 623 OG1 THR A 81 2.650 35.124 28.083 1.00 0.00 O
|
| 625 |
+
ATOM 624 N GLU A 82 3.434 38.689 28.639 1.00 0.00 N
|
| 626 |
+
ATOM 625 CA GLU A 82 4.739 39.319 28.811 1.00 0.00 C
|
| 627 |
+
ATOM 626 C GLU A 82 4.652 40.830 28.608 1.00 0.00 C
|
| 628 |
+
ATOM 627 CB GLU A 82 5.761 38.715 27.845 1.00 0.00 C
|
| 629 |
+
ATOM 628 O GLU A 82 3.869 41.307 27.785 1.00 0.00 O
|
| 630 |
+
ATOM 629 CG GLU A 82 5.931 37.210 27.992 1.00 0.00 C
|
| 631 |
+
ATOM 630 CD GLU A 82 7.042 36.644 27.123 1.00 0.00 C
|
| 632 |
+
ATOM 631 OE1 GLU A 82 7.733 37.429 26.434 1.00 0.00 O
|
| 633 |
+
ATOM 632 OE2 GLU A 82 7.222 35.407 27.129 1.00 0.00 O
|
| 634 |
+
ATOM 633 N LEU A 83 5.380 41.574 29.388 1.00 0.00 N
|
| 635 |
+
ATOM 634 CA LEU A 83 5.581 43.013 29.258 1.00 0.00 C
|
| 636 |
+
ATOM 635 C LEU A 83 7.058 43.340 29.063 1.00 0.00 C
|
| 637 |
+
ATOM 636 CB LEU A 83 5.043 43.743 30.492 1.00 0.00 C
|
| 638 |
+
ATOM 637 O LEU A 83 7.912 42.835 29.795 1.00 0.00 O
|
| 639 |
+
ATOM 638 CG LEU A 83 3.526 43.722 30.684 1.00 0.00 C
|
| 640 |
+
ATOM 639 CD1 LEU A 83 3.167 44.132 32.109 1.00 0.00 C
|
| 641 |
+
ATOM 640 CD2 LEU A 83 2.846 44.637 29.671 1.00 0.00 C
|
| 642 |
+
ATOM 641 N PRO A 84 7.398 44.134 28.003 1.00 0.00 N
|
| 643 |
+
ATOM 642 CA PRO A 84 8.798 44.508 27.792 1.00 0.00 C
|
| 644 |
+
ATOM 643 C PRO A 84 9.335 45.424 28.890 1.00 0.00 C
|
| 645 |
+
ATOM 644 CB PRO A 84 8.771 45.229 26.443 1.00 0.00 C
|
| 646 |
+
ATOM 645 O PRO A 84 8.560 45.970 29.678 1.00 0.00 O
|
| 647 |
+
ATOM 646 CG PRO A 84 7.413 45.848 26.367 1.00 0.00 C
|
| 648 |
+
ATOM 647 CD PRO A 84 6.433 44.932 27.044 1.00 0.00 C
|
| 649 |
+
ATOM 648 N ALA A 85 10.646 45.545 28.909 1.00 0.00 N
|
| 650 |
+
ATOM 649 CA ALA A 85 11.279 46.539 29.772 1.00 0.00 C
|
| 651 |
+
ATOM 650 C ALA A 85 10.781 47.944 29.447 1.00 0.00 C
|
| 652 |
+
ATOM 651 CB ALA A 85 12.799 46.472 29.635 1.00 0.00 C
|
| 653 |
+
ATOM 652 O ALA A 85 10.562 48.278 28.280 1.00 0.00 O
|
| 654 |
+
ATOM 653 N PHE A 86 10.562 48.688 30.537 1.00 0.00 N
|
| 655 |
+
ATOM 654 CA PHE A 86 10.047 50.043 30.377 1.00 0.00 C
|
| 656 |
+
ATOM 655 C PHE A 86 10.999 50.889 29.539 1.00 0.00 C
|
| 657 |
+
ATOM 656 CB PHE A 86 9.826 50.700 31.743 1.00 0.00 C
|
| 658 |
+
ATOM 657 O PHE A 86 12.206 50.906 29.790 1.00 0.00 O
|
| 659 |
+
ATOM 658 CG PHE A 86 9.335 52.121 31.661 1.00 0.00 C
|
| 660 |
+
ATOM 659 CD1 PHE A 86 8.074 52.408 31.154 1.00 0.00 C
|
| 661 |
+
ATOM 660 CD2 PHE A 86 10.136 53.169 32.092 1.00 0.00 C
|
| 662 |
+
ATOM 661 CE1 PHE A 86 7.618 53.721 31.077 1.00 0.00 C
|
| 663 |
+
ATOM 662 CE2 PHE A 86 9.687 54.486 32.018 1.00 0.00 C
|
| 664 |
+
ATOM 663 CZ PHE A 86 8.427 54.759 31.509 1.00 0.00 C
|
| 665 |
+
ATOM 664 N ASN A 87 10.457 51.470 28.547 1.00 0.00 N
|
| 666 |
+
ATOM 665 CA ASN A 87 11.102 52.447 27.679 1.00 0.00 C
|
| 667 |
+
ATOM 666 C ASN A 87 10.366 53.784 27.694 1.00 0.00 C
|
| 668 |
+
ATOM 667 CB ASN A 87 11.202 51.913 26.249 1.00 0.00 C
|
| 669 |
+
ATOM 668 O ASN A 87 9.237 53.881 27.210 1.00 0.00 O
|
| 670 |
+
ATOM 669 CG ASN A 87 11.986 52.832 25.334 1.00 0.00 C
|
| 671 |
+
ATOM 670 ND2 ASN A 87 12.503 52.284 24.241 1.00 0.00 N
|
| 672 |
+
ATOM 671 OD1 ASN A 87 12.127 54.028 25.608 1.00 0.00 O
|
| 673 |
+
ATOM 672 N PRO A 88 11.009 54.843 28.293 1.00 0.00 N
|
| 674 |
+
ATOM 673 CA PRO A 88 10.311 56.121 28.448 1.00 0.00 C
|
| 675 |
+
ATOM 674 C PRO A 88 9.974 56.775 27.111 1.00 0.00 C
|
| 676 |
+
ATOM 675 CB PRO A 88 11.307 56.974 29.239 1.00 0.00 C
|
| 677 |
+
ATOM 676 O PRO A 88 9.172 57.711 27.061 1.00 0.00 O
|
| 678 |
+
ATOM 677 CG PRO A 88 12.637 56.343 28.983 1.00 0.00 C
|
| 679 |
+
ATOM 678 CD PRO A 88 12.433 54.871 28.767 1.00 0.00 C
|
| 680 |
+
ATOM 679 N ILE A 89 10.535 56.303 26.001 1.00 0.00 N
|
| 681 |
+
ATOM 680 CA ILE A 89 10.354 56.916 24.689 1.00 0.00 C
|
| 682 |
+
ATOM 681 C ILE A 89 9.112 56.336 24.016 1.00 0.00 C
|
| 683 |
+
ATOM 682 CB ILE A 89 11.596 56.711 23.792 1.00 0.00 C
|
| 684 |
+
ATOM 683 O ILE A 89 8.555 56.943 23.099 1.00 0.00 O
|
| 685 |
+
ATOM 684 CG1 ILE A 89 12.839 57.317 24.455 1.00 0.00 C
|
| 686 |
+
ATOM 685 CG2 ILE A 89 11.365 57.315 22.404 1.00 0.00 C
|
| 687 |
+
ATOM 686 CD1 ILE A 89 14.146 56.963 23.758 1.00 0.00 C
|
| 688 |
+
ATOM 687 N VAL A 90 8.681 55.094 24.382 1.00 0.00 N
|
| 689 |
+
ATOM 688 CA VAL A 90 7.489 54.488 23.799 1.00 0.00 C
|
| 690 |
+
ATOM 689 C VAL A 90 6.407 54.341 24.867 1.00 0.00 C
|
| 691 |
+
ATOM 690 CB VAL A 90 7.802 53.114 23.166 1.00 0.00 C
|
| 692 |
+
ATOM 691 O VAL A 90 6.710 54.279 26.061 1.00 0.00 O
|
| 693 |
+
ATOM 692 CG1 VAL A 90 8.795 53.262 22.016 1.00 0.00 C
|
| 694 |
+
ATOM 693 CG2 VAL A 90 8.343 52.151 24.223 1.00 0.00 C
|
| 695 |
+
ATOM 694 N HIS A 91 5.159 54.337 24.427 1.00 0.00 N
|
| 696 |
+
ATOM 695 CA HIS A 91 4.045 54.123 25.347 1.00 0.00 C
|
| 697 |
+
ATOM 696 C HIS A 91 4.159 52.772 26.045 1.00 0.00 C
|
| 698 |
+
ATOM 697 CB HIS A 91 2.711 54.220 24.606 1.00 0.00 C
|
| 699 |
+
ATOM 698 O HIS A 91 4.517 51.772 25.417 1.00 0.00 O
|
| 700 |
+
ATOM 699 CG HIS A 91 2.406 55.594 24.098 1.00 0.00 C
|
| 701 |
+
ATOM 700 CD2 HIS A 91 2.296 56.072 22.836 1.00 0.00 C
|
| 702 |
+
ATOM 701 ND1 HIS A 91 2.178 56.664 24.937 1.00 0.00 N
|
| 703 |
+
ATOM 702 CE1 HIS A 91 1.938 57.742 24.210 1.00 0.00 C
|
| 704 |
+
ATOM 703 NE2 HIS A 91 2.003 57.410 22.932 1.00 0.00 N
|
| 705 |
+
ATOM 704 N PRO A 92 3.952 52.767 27.269 1.00 0.00 N
|
| 706 |
+
ATOM 705 CA PRO A 92 4.043 51.479 27.959 1.00 0.00 C
|
| 707 |
+
ATOM 706 C PRO A 92 3.076 50.439 27.398 1.00 0.00 C
|
| 708 |
+
ATOM 707 CB PRO A 92 3.690 51.828 29.407 1.00 0.00 C
|
| 709 |
+
ATOM 708 O PRO A 92 1.929 50.765 27.082 1.00 0.00 O
|
| 710 |
+
ATOM 709 CG PRO A 92 3.940 53.297 29.517 1.00 0.00 C
|
| 711 |
+
ATOM 710 CD PRO A 92 3.744 53.917 28.164 1.00 0.00 C
|
| 712 |
+
ATOM 711 N SER A 93 3.593 49.299 27.237 1.00 0.00 N
|
| 713 |
+
ATOM 712 CA SER A 93 2.753 48.176 26.832 1.00 0.00 C
|
| 714 |
+
ATOM 713 C SER A 93 1.810 47.758 27.954 1.00 0.00 C
|
| 715 |
+
ATOM 714 CB SER A 93 3.616 46.986 26.410 1.00 0.00 C
|
| 716 |
+
ATOM 715 O SER A 93 2.121 47.940 29.134 1.00 0.00 O
|
| 717 |
+
ATOM 716 OG SER A 93 4.424 47.321 25.294 1.00 0.00 O
|
| 718 |
+
ATOM 717 N ALA A 94 0.625 47.298 27.535 1.00 0.00 N
|
| 719 |
+
ATOM 718 CA ALA A 94 -0.343 46.825 28.519 1.00 0.00 C
|
| 720 |
+
ATOM 719 C ALA A 94 -0.897 45.457 28.131 1.00 0.00 C
|
| 721 |
+
ATOM 720 CB ALA A 94 -1.480 47.832 28.673 1.00 0.00 C
|
| 722 |
+
ATOM 721 O ALA A 94 -1.026 45.147 26.944 1.00 0.00 O
|
| 723 |
+
ATOM 722 N ILE A 95 -1.117 44.598 29.093 1.00 0.00 N
|
| 724 |
+
ATOM 723 CA ILE A 95 -1.878 43.361 28.949 1.00 0.00 C
|
| 725 |
+
ATOM 724 C ILE A 95 -3.278 43.547 29.526 1.00 0.00 C
|
| 726 |
+
ATOM 725 CB ILE A 95 -1.165 42.176 29.639 1.00 0.00 C
|
| 727 |
+
ATOM 726 O ILE A 95 -3.442 44.138 30.596 1.00 0.00 O
|
| 728 |
+
ATOM 727 CG1 ILE A 95 0.152 41.856 28.925 1.00 0.00 C
|
| 729 |
+
ATOM 728 CG2 ILE A 95 -2.079 40.948 29.681 1.00 0.00 C
|
| 730 |
+
ATOM 729 CD1 ILE A 95 1.084 40.952 29.720 1.00 0.00 C
|
| 731 |
+
ATOM 730 N THR A 96 -4.286 43.083 28.806 1.00 0.00 N
|
| 732 |
+
ATOM 731 CA THR A 96 -5.661 43.171 29.286 1.00 0.00 C
|
| 733 |
+
ATOM 732 C THR A 96 -6.290 41.784 29.385 1.00 0.00 C
|
| 734 |
+
ATOM 733 CB THR A 96 -6.517 44.061 28.365 1.00 0.00 C
|
| 735 |
+
ATOM 734 O THR A 96 -5.905 40.869 28.655 1.00 0.00 O
|
| 736 |
+
ATOM 735 CG2 THR A 96 -6.023 45.504 28.381 1.00 0.00 C
|
| 737 |
+
ATOM 736 OG1 THR A 96 -6.447 43.558 27.025 1.00 0.00 O
|
| 738 |
+
ATOM 737 N GLN A 97 -7.076 41.650 30.268 1.00 0.00 N
|
| 739 |
+
ATOM 738 CA GLN A 97 -7.882 40.451 30.479 1.00 0.00 C
|
| 740 |
+
ATOM 739 C GLN A 97 -9.290 40.809 30.945 1.00 0.00 C
|
| 741 |
+
ATOM 740 CB GLN A 97 -7.212 39.527 31.498 1.00 0.00 C
|
| 742 |
+
ATOM 741 O GLN A 97 -9.478 41.780 31.681 1.00 0.00 O
|
| 743 |
+
ATOM 742 CG GLN A 97 -7.850 38.148 31.590 1.00 0.00 C
|
| 744 |
+
ATOM 743 CD GLN A 97 -7.010 37.163 32.381 1.00 0.00 C
|
| 745 |
+
ATOM 744 NE2 GLN A 97 -7.179 35.877 32.098 1.00 0.00 N
|
| 746 |
+
ATOM 745 OE1 GLN A 97 -6.213 37.557 33.240 1.00 0.00 O
|
| 747 |
+
ATOM 746 N VAL A 98 -10.263 40.092 30.459 1.00 0.00 N
|
| 748 |
+
ATOM 747 CA VAL A 98 -11.638 40.364 30.863 1.00 0.00 C
|
| 749 |
+
ATOM 748 C VAL A 98 -12.060 39.384 31.955 1.00 0.00 C
|
| 750 |
+
ATOM 749 CB VAL A 98 -12.609 40.277 29.664 1.00 0.00 C
|
| 751 |
+
ATOM 750 O VAL A 98 -11.900 38.171 31.804 1.00 0.00 O
|
| 752 |
+
ATOM 751 CG1 VAL A 98 -14.048 40.522 30.115 1.00 0.00 C
|
| 753 |
+
ATOM 752 CG2 VAL A 98 -12.208 41.276 28.580 1.00 0.00 C
|
| 754 |
+
ATOM 753 N LEU A 99 -12.583 39.911 32.991 1.00 0.00 N
|
| 755 |
+
ATOM 754 CA LEU A 99 -13.127 39.180 34.131 1.00 0.00 C
|
| 756 |
+
ATOM 755 C LEU A 99 -14.643 39.324 34.197 1.00 0.00 C
|
| 757 |
+
ATOM 756 CB LEU A 99 -12.499 39.678 35.436 1.00 0.00 C
|
| 758 |
+
ATOM 757 O LEU A 99 -15.166 40.440 34.169 1.00 0.00 O
|
| 759 |
+
ATOM 758 CG LEU A 99 -12.971 38.995 36.720 1.00 0.00 C
|
| 760 |
+
ATOM 759 CD1 LEU A 99 -11.864 39.012 37.768 1.00 0.00 C
|
| 761 |
+
ATOM 760 CD2 LEU A 99 -14.230 39.671 37.253 1.00 0.00 C
|
| 762 |
+
ATOM 761 N LEU A 100 -15.345 38.214 34.193 1.00 0.00 N
|
| 763 |
+
ATOM 762 CA LEU A 100 -16.791 38.197 34.381 1.00 0.00 C
|
| 764 |
+
ATOM 763 C LEU A 100 -17.153 37.679 35.769 1.00 0.00 C
|
| 765 |
+
ATOM 764 CB LEU A 100 -17.461 37.331 33.310 1.00 0.00 C
|
| 766 |
+
ATOM 765 O LEU A 100 -16.745 36.579 36.152 1.00 0.00 O
|
| 767 |
+
ATOM 766 CG LEU A 100 -17.192 37.724 31.857 1.00 0.00 C
|
| 768 |
+
ATOM 767 CD1 LEU A 100 -17.697 36.637 30.913 1.00 0.00 C
|
| 769 |
+
ATOM 768 CD2 LEU A 100 -17.846 39.063 31.535 1.00 0.00 C
|
| 770 |
+
ATOM 769 N LEU A 101 -17.855 38.436 36.464 1.00 0.00 N
|
| 771 |
+
ATOM 770 CA LEU A 101 -18.296 38.087 37.810 1.00 0.00 C
|
| 772 |
+
ATOM 771 C LEU A 101 -19.817 38.002 37.879 1.00 0.00 C
|
| 773 |
+
ATOM 772 CB LEU A 101 -17.783 39.112 38.825 1.00 0.00 C
|
| 774 |
+
ATOM 773 O LEU A 101 -20.510 38.996 37.644 1.00 0.00 O
|
| 775 |
+
ATOM 774 CG LEU A 101 -18.192 38.887 40.282 1.00 0.00 C
|
| 776 |
+
ATOM 775 CD1 LEU A 101 -17.643 37.557 40.787 1.00 0.00 C
|
| 777 |
+
ATOM 776 CD2 LEU A 101 -17.708 40.039 41.156 1.00 0.00 C
|
| 778 |
+
ATOM 777 N ALA A 102 -20.314 36.873 38.178 1.00 0.00 N
|
| 779 |
+
ATOM 778 CA ALA A 102 -21.747 36.668 38.374 1.00 0.00 C
|
| 780 |
+
ATOM 779 C ALA A 102 -22.094 36.615 39.860 1.00 0.00 C
|
| 781 |
+
ATOM 780 CB ALA A 102 -22.202 35.388 37.679 1.00 0.00 C
|
| 782 |
+
ATOM 781 O ALA A 102 -21.466 35.880 40.625 1.00 0.00 O
|
| 783 |
+
ATOM 782 N ASN A 103 -22.969 37.397 40.257 1.00 0.00 N
|
| 784 |
+
ATOM 783 CA ASN A 103 -23.419 37.505 41.641 1.00 0.00 C
|
| 785 |
+
ATOM 784 C ASN A 103 -24.941 37.559 41.733 1.00 0.00 C
|
| 786 |
+
ATOM 785 CB ASN A 103 -22.804 38.736 42.309 1.00 0.00 C
|
| 787 |
+
ATOM 786 O ASN A 103 -25.513 38.610 42.027 1.00 0.00 O
|
| 788 |
+
ATOM 787 CG ASN A 103 -23.128 38.822 43.788 1.00 0.00 C
|
| 789 |
+
ATOM 788 ND2 ASN A 103 -22.860 39.975 44.388 1.00 0.00 N
|
| 790 |
+
ATOM 789 OD1 ASN A 103 -23.615 37.858 44.386 1.00 0.00 O
|
| 791 |
+
ATOM 790 N PRO A 104 -25.678 36.375 41.521 1.00 0.00 N
|
| 792 |
+
ATOM 791 CA PRO A 104 -27.140 36.344 41.457 1.00 0.00 C
|
| 793 |
+
ATOM 792 C PRO A 104 -27.797 36.726 42.781 1.00 0.00 C
|
| 794 |
+
ATOM 793 CB PRO A 104 -27.448 34.890 41.094 1.00 0.00 C
|
| 795 |
+
ATOM 794 O PRO A 104 -28.900 37.280 42.791 1.00 0.00 O
|
| 796 |
+
ATOM 795 CG PRO A 104 -26.189 34.376 40.474 1.00 0.00 C
|
| 797 |
+
ATOM 796 CD PRO A 104 -25.024 35.094 41.094 1.00 0.00 C
|
| 798 |
+
ATOM 797 N GLN A 105 -27.144 36.536 43.889 1.00 0.00 N
|
| 799 |
+
ATOM 798 CA GLN A 105 -27.711 36.779 45.211 1.00 0.00 C
|
| 800 |
+
ATOM 799 C GLN A 105 -27.348 38.171 45.719 1.00 0.00 C
|
| 801 |
+
ATOM 800 CB GLN A 105 -27.233 35.717 46.204 1.00 0.00 C
|
| 802 |
+
ATOM 801 O GLN A 105 -27.672 38.528 46.853 1.00 0.00 O
|
| 803 |
+
ATOM 802 CG GLN A 105 -27.702 34.308 45.871 1.00 0.00 C
|
| 804 |
+
ATOM 803 CD GLN A 105 -27.331 33.298 46.940 1.00 0.00 C
|
| 805 |
+
ATOM 804 NE2 GLN A 105 -27.606 32.025 46.673 1.00 0.00 N
|
| 806 |
+
ATOM 805 OE1 GLN A 105 -26.802 33.657 47.995 1.00 0.00 O
|
| 807 |
+
ATOM 806 N LYS A 106 -26.692 38.911 44.983 1.00 0.00 N
|
| 808 |
+
ATOM 807 CA LYS A 106 -26.340 40.301 45.258 1.00 0.00 C
|
| 809 |
+
ATOM 808 C LYS A 106 -25.625 40.431 46.600 1.00 0.00 C
|
| 810 |
+
ATOM 809 CB LYS A 106 -27.587 41.185 45.241 1.00 0.00 C
|
| 811 |
+
ATOM 810 O LYS A 106 -25.893 41.361 47.365 1.00 0.00 O
|
| 812 |
+
ATOM 811 CG LYS A 106 -28.326 41.188 43.912 1.00 0.00 C
|
| 813 |
+
ATOM 812 CD LYS A 106 -27.528 41.906 42.831 1.00 0.00 C
|
| 814 |
+
ATOM 813 CE LYS A 106 -28.329 42.043 41.542 1.00 0.00 C
|
| 815 |
+
ATOM 814 NZ LYS A 106 -27.558 42.764 40.486 1.00 0.00 N
|
| 816 |
+
ATOM 815 N GLU A 107 -24.720 39.492 46.880 1.00 0.00 N
|
| 817 |
+
ATOM 816 CA GLU A 107 -23.900 39.550 48.087 1.00 0.00 C
|
| 818 |
+
ATOM 817 C GLU A 107 -22.678 40.438 47.882 1.00 0.00 C
|
| 819 |
+
ATOM 818 CB GLU A 107 -23.465 38.144 48.510 1.00 0.00 C
|
| 820 |
+
ATOM 819 O GLU A 107 -22.264 40.682 46.746 1.00 0.00 O
|
| 821 |
+
ATOM 820 CG GLU A 107 -24.624 37.214 48.838 1.00 0.00 C
|
| 822 |
+
ATOM 821 CD GLU A 107 -25.252 37.493 50.195 1.00 0.00 C
|
| 823 |
+
ATOM 822 OE1 GLU A 107 -24.601 38.145 51.043 1.00 0.00 O
|
| 824 |
+
ATOM 823 OE2 GLU A 107 -26.405 37.055 50.411 1.00 0.00 O
|
| 825 |
+
ATOM 824 N LYS A 108 -22.115 40.883 48.967 1.00 0.00 N
|
| 826 |
+
ATOM 825 CA LYS A 108 -20.886 41.667 48.885 1.00 0.00 C
|
| 827 |
+
ATOM 826 C LYS A 108 -19.773 40.875 48.205 1.00 0.00 C
|
| 828 |
+
ATOM 827 CB LYS A 108 -20.438 42.109 50.279 1.00 0.00 C
|
| 829 |
+
ATOM 828 O LYS A 108 -19.528 39.717 48.550 1.00 0.00 O
|
| 830 |
+
ATOM 829 CG LYS A 108 -19.229 43.033 50.276 1.00 0.00 C
|
| 831 |
+
ATOM 830 CD LYS A 108 -18.876 43.497 51.684 1.00 0.00 C
|
| 832 |
+
ATOM 831 CE LYS A 108 -17.656 44.409 51.684 1.00 0.00 C
|
| 833 |
+
ATOM 832 NZ LYS A 108 -17.330 44.897 53.057 1.00 0.00 N
|
| 834 |
+
ATOM 833 N VAL A 109 -19.103 41.545 47.353 1.00 0.00 N
|
| 835 |
+
ATOM 834 CA VAL A 109 -18.066 40.858 46.589 1.00 0.00 C
|
| 836 |
+
ATOM 835 C VAL A 109 -16.759 40.856 47.376 1.00 0.00 C
|
| 837 |
+
ATOM 836 CB VAL A 109 -17.854 41.513 45.205 1.00 0.00 C
|
| 838 |
+
ATOM 837 O VAL A 109 -16.326 41.897 47.876 1.00 0.00 O
|
| 839 |
+
ATOM 838 CG1 VAL A 109 -16.725 40.819 44.447 1.00 0.00 C
|
| 840 |
+
ATOM 839 CG2 VAL A 109 -19.148 41.476 44.394 1.00 0.00 C
|
| 841 |
+
ATOM 840 N ARG A 110 -16.218 39.710 47.475 1.00 0.00 N
|
| 842 |
+
ATOM 841 CA ARG A 110 -14.856 39.496 47.954 1.00 0.00 C
|
| 843 |
+
ATOM 842 C ARG A 110 -14.075 38.596 47.002 1.00 0.00 C
|
| 844 |
+
ATOM 843 CB ARG A 110 -14.869 38.887 49.358 1.00 0.00 C
|
| 845 |
+
ATOM 844 O ARG A 110 -14.339 37.395 46.918 1.00 0.00 O
|
| 846 |
+
ATOM 845 CG ARG A 110 -13.500 38.829 50.017 1.00 0.00 C
|
| 847 |
+
ATOM 846 CD ARG A 110 -13.583 38.313 51.447 1.00 0.00 C
|
| 848 |
+
ATOM 847 NE ARG A 110 -12.270 38.272 52.082 1.00 0.00 N
|
| 849 |
+
ATOM 848 NH1 ARG A 110 -13.043 37.452 54.099 1.00 0.00 N
|
| 850 |
+
ATOM 849 NH2 ARG A 110 -10.807 37.867 53.806 1.00 0.00 N
|
| 851 |
+
ATOM 850 CZ ARG A 110 -12.043 37.864 53.328 1.00 0.00 C
|
| 852 |
+
ATOM 851 N LEU A 111 -13.154 39.190 46.333 1.00 0.00 N
|
| 853 |
+
ATOM 852 CA LEU A 111 -12.382 38.462 45.332 1.00 0.00 C
|
| 854 |
+
ATOM 853 C LEU A 111 -10.964 38.196 45.827 1.00 0.00 C
|
| 855 |
+
ATOM 854 CB LEU A 111 -12.338 39.243 44.016 1.00 0.00 C
|
| 856 |
+
ATOM 855 O LEU A 111 -10.308 39.096 46.357 1.00 0.00 O
|
| 857 |
+
ATOM 856 CG LEU A 111 -11.585 38.582 42.861 1.00 0.00 C
|
| 858 |
+
ATOM 857 CD1 LEU A 111 -12.255 38.914 41.532 1.00 0.00 C
|
| 859 |
+
ATOM 858 CD2 LEU A 111 -10.125 39.022 42.853 1.00 0.00 C
|
| 860 |
+
ATOM 859 N ARG A 112 -10.567 36.997 45.735 1.00 0.00 N
|
| 861 |
+
ATOM 860 CA ARG A 112 -9.182 36.615 45.992 1.00 0.00 C
|
| 862 |
+
ATOM 861 C ARG A 112 -8.414 36.429 44.686 1.00 0.00 C
|
| 863 |
+
ATOM 862 CB ARG A 112 -9.123 35.331 46.821 1.00 0.00 C
|
| 864 |
+
ATOM 863 O ARG A 112 -8.904 35.781 43.759 1.00 0.00 O
|
| 865 |
+
ATOM 864 CG ARG A 112 -7.713 34.898 47.187 1.00 0.00 C
|
| 866 |
+
ATOM 865 CD ARG A 112 -7.707 33.924 48.358 1.00 0.00 C
|
| 867 |
+
ATOM 866 NE ARG A 112 -8.095 34.578 49.604 1.00 0.00 N
|
| 868 |
+
ATOM 867 NH1 ARG A 112 -8.215 32.625 50.833 1.00 0.00 N
|
| 869 |
+
ATOM 868 NH2 ARG A 112 -8.673 34.640 51.826 1.00 0.00 N
|
| 870 |
+
ATOM 869 CZ ARG A 112 -8.326 33.946 50.752 1.00 0.00 C
|
| 871 |
+
ATOM 870 N TYR A 113 -7.224 36.971 44.639 1.00 0.00 N
|
| 872 |
+
ATOM 871 CA TYR A 113 -6.431 36.762 43.433 1.00 0.00 C
|
| 873 |
+
ATOM 872 C TYR A 113 -5.093 36.114 43.765 1.00 0.00 C
|
| 874 |
+
ATOM 873 CB TYR A 113 -6.202 38.089 42.704 1.00 0.00 C
|
| 875 |
+
ATOM 874 O TYR A 113 -4.595 36.242 44.886 1.00 0.00 O
|
| 876 |
+
ATOM 875 CG TYR A 113 -5.262 39.024 43.425 1.00 0.00 C
|
| 877 |
+
ATOM 876 CD1 TYR A 113 -5.750 39.996 44.296 1.00 0.00 C
|
| 878 |
+
ATOM 877 CD2 TYR A 113 -3.887 38.939 43.237 1.00 0.00 C
|
| 879 |
+
ATOM 878 CE1 TYR A 113 -4.889 40.861 44.963 1.00 0.00 C
|
| 880 |
+
ATOM 879 CE2 TYR A 113 -3.017 39.800 43.899 1.00 0.00 C
|
| 881 |
+
ATOM 880 OH TYR A 113 -2.668 41.609 45.415 1.00 0.00 O
|
| 882 |
+
ATOM 881 CZ TYR A 113 -3.526 40.755 44.758 1.00 0.00 C
|
| 883 |
+
ATOM 882 N LYS A 114 -4.624 35.410 42.842 1.00 0.00 N
|
| 884 |
+
ATOM 883 CA LYS A 114 -3.257 34.901 42.777 1.00 0.00 C
|
| 885 |
+
ATOM 884 C LYS A 114 -2.535 35.421 41.536 1.00 0.00 C
|
| 886 |
+
ATOM 885 CB LYS A 114 -3.251 33.372 42.784 1.00 0.00 C
|
| 887 |
+
ATOM 886 O LYS A 114 -3.061 35.335 40.424 1.00 0.00 O
|
| 888 |
+
ATOM 887 CG LYS A 114 -1.860 32.758 42.834 1.00 0.00 C
|
| 889 |
+
ATOM 888 CD LYS A 114 -1.921 31.237 42.869 1.00 0.00 C
|
| 890 |
+
ATOM 889 CE LYS A 114 -0.529 30.620 42.867 1.00 0.00 C
|
| 891 |
+
ATOM 890 NZ LYS A 114 -0.584 29.127 42.866 1.00 0.00 N
|
| 892 |
+
ATOM 891 N LEU A 115 -1.410 35.989 41.731 1.00 0.00 N
|
| 893 |
+
ATOM 892 CA LEU A 115 -0.593 36.576 40.674 1.00 0.00 C
|
| 894 |
+
ATOM 893 C LEU A 115 0.801 35.957 40.660 1.00 0.00 C
|
| 895 |
+
ATOM 894 CB LEU A 115 -0.489 38.092 40.856 1.00 0.00 C
|
| 896 |
+
ATOM 895 O LEU A 115 1.488 35.940 41.684 1.00 0.00 O
|
| 897 |
+
ATOM 896 CG LEU A 115 0.466 38.824 39.911 1.00 0.00 C
|
| 898 |
+
ATOM 897 CD1 LEU A 115 -0.035 38.728 38.473 1.00 0.00 C
|
| 899 |
+
ATOM 898 CD2 LEU A 115 0.621 40.281 40.333 1.00 0.00 C
|
| 900 |
+
ATOM 899 N THR A 116 1.196 35.376 39.555 1.00 0.00 N
|
| 901 |
+
ATOM 900 CA THR A 116 2.542 34.854 39.347 1.00 0.00 C
|
| 902 |
+
ATOM 901 C THR A 116 3.201 35.522 38.143 1.00 0.00 C
|
| 903 |
+
ATOM 902 CB THR A 116 2.524 33.327 39.142 1.00 0.00 C
|
| 904 |
+
ATOM 903 O THR A 116 2.556 35.737 37.115 1.00 0.00 O
|
| 905 |
+
ATOM 904 CG2 THR A 116 3.940 32.769 39.049 1.00 0.00 C
|
| 906 |
+
ATOM 905 OG1 THR A 116 1.850 32.711 40.246 1.00 0.00 O
|
| 907 |
+
ATOM 906 N PHE A 117 4.481 35.847 38.301 1.00 0.00 N
|
| 908 |
+
ATOM 907 CA PHE A 117 5.240 36.419 37.195 1.00 0.00 C
|
| 909 |
+
ATOM 908 C PHE A 117 6.738 36.304 37.449 1.00 0.00 C
|
| 910 |
+
ATOM 909 CB PHE A 117 4.855 37.886 36.978 1.00 0.00 C
|
| 911 |
+
ATOM 910 O PHE A 117 7.162 36.053 38.579 1.00 0.00 O
|
| 912 |
+
ATOM 911 CG PHE A 117 5.193 38.780 38.140 1.00 0.00 C
|
| 913 |
+
ATOM 912 CD1 PHE A 117 4.310 38.926 39.203 1.00 0.00 C
|
| 914 |
+
ATOM 913 CD2 PHE A 117 6.395 39.475 38.169 1.00 0.00 C
|
| 915 |
+
ATOM 914 CE1 PHE A 117 4.622 39.753 40.279 1.00 0.00 C
|
| 916 |
+
ATOM 915 CE2 PHE A 117 6.713 40.304 39.241 1.00 0.00 C
|
| 917 |
+
ATOM 916 CZ PHE A 117 5.824 40.443 40.295 1.00 0.00 C
|
| 918 |
+
ATOM 917 N THR A 118 7.496 36.535 36.385 1.00 0.00 N
|
| 919 |
+
ATOM 918 CA THR A 118 8.952 36.468 36.459 1.00 0.00 C
|
| 920 |
+
ATOM 919 C THR A 118 9.577 37.789 36.020 1.00 0.00 C
|
| 921 |
+
ATOM 920 CB THR A 118 9.504 35.322 35.591 1.00 0.00 C
|
| 922 |
+
ATOM 921 O THR A 118 9.213 38.338 34.979 1.00 0.00 O
|
| 923 |
+
ATOM 922 CG2 THR A 118 11.010 35.170 35.775 1.00 0.00 C
|
| 924 |
+
ATOM 923 OG1 THR A 118 8.861 34.096 35.964 1.00 0.00 O
|
| 925 |
+
ATOM 924 N MET A 119 10.415 38.278 36.805 1.00 0.00 N
|
| 926 |
+
ATOM 925 CA MET A 119 11.240 39.440 36.491 1.00 0.00 C
|
| 927 |
+
ATOM 926 C MET A 119 12.720 39.122 36.674 1.00 0.00 C
|
| 928 |
+
ATOM 927 CB MET A 119 10.849 40.632 37.368 1.00 0.00 C
|
| 929 |
+
ATOM 928 O MET A 119 13.156 38.789 37.778 1.00 0.00 O
|
| 930 |
+
ATOM 929 CG MET A 119 11.450 41.951 36.912 1.00 0.00 C
|
| 931 |
+
ATOM 930 SD MET A 119 10.687 43.396 37.747 1.00 0.00 S
|
| 932 |
+
ATOM 931 CE MET A 119 10.961 42.944 39.483 1.00 0.00 C
|
| 933 |
+
ATOM 932 N GLY A 120 13.444 39.257 35.513 1.00 0.00 N
|
| 934 |
+
ATOM 933 CA GLY A 120 14.789 38.701 35.549 1.00 0.00 C
|
| 935 |
+
ATOM 934 C GLY A 120 14.810 37.211 35.837 1.00 0.00 C
|
| 936 |
+
ATOM 935 O GLY A 120 14.141 36.432 35.156 1.00 0.00 O
|
| 937 |
+
ATOM 936 N ASP A 121 15.589 36.792 36.878 1.00 0.00 N
|
| 938 |
+
ATOM 937 CA ASP A 121 15.690 35.374 37.216 1.00 0.00 C
|
| 939 |
+
ATOM 938 C ASP A 121 14.844 35.040 38.443 1.00 0.00 C
|
| 940 |
+
ATOM 939 CB ASP A 121 17.149 34.984 37.460 1.00 0.00 C
|
| 941 |
+
ATOM 940 O ASP A 121 14.956 33.947 39.000 1.00 0.00 O
|
| 942 |
+
ATOM 941 CG ASP A 121 18.002 35.064 36.207 1.00 0.00 C
|
| 943 |
+
ATOM 942 OD1 ASP A 121 17.472 34.857 35.093 1.00 0.00 O
|
| 944 |
+
ATOM 943 OD2 ASP A 121 19.216 35.336 36.333 1.00 0.00 O
|
| 945 |
+
ATOM 944 N GLN A 122 14.002 35.970 38.760 1.00 0.00 N
|
| 946 |
+
ATOM 945 CA GLN A 122 13.203 35.774 39.965 1.00 0.00 C
|
| 947 |
+
ATOM 946 C GLN A 122 11.725 35.608 39.625 1.00 0.00 C
|
| 948 |
+
ATOM 947 CB GLN A 122 13.390 36.945 40.931 1.00 0.00 C
|
| 949 |
+
ATOM 948 O GLN A 122 11.172 36.384 38.844 1.00 0.00 O
|
| 950 |
+
ATOM 949 CG GLN A 122 12.681 36.761 42.265 1.00 0.00 C
|
| 951 |
+
ATOM 950 CD GLN A 122 13.031 37.843 43.270 1.00 0.00 C
|
| 952 |
+
ATOM 951 NE2 GLN A 122 12.414 37.782 44.446 1.00 0.00 N
|
| 953 |
+
ATOM 952 OE1 GLN A 122 13.849 38.726 42.993 1.00 0.00 O
|
| 954 |
+
ATOM 953 N THR A 123 11.064 34.607 40.202 1.00 0.00 N
|
| 955 |
+
ATOM 954 CA THR A 123 9.626 34.390 40.090 1.00 0.00 C
|
| 956 |
+
ATOM 955 C THR A 123 8.903 34.906 41.330 1.00 0.00 C
|
| 957 |
+
ATOM 956 CB THR A 123 9.301 32.899 39.886 1.00 0.00 C
|
| 958 |
+
ATOM 957 O THR A 123 9.304 34.612 42.458 1.00 0.00 O
|
| 959 |
+
ATOM 958 CG2 THR A 123 7.796 32.671 39.798 1.00 0.00 C
|
| 960 |
+
ATOM 959 OG1 THR A 123 9.913 32.443 38.673 1.00 0.00 O
|
| 961 |
+
ATOM 960 N TYR A 124 7.949 35.635 41.096 1.00 0.00 N
|
| 962 |
+
ATOM 961 CA TYR A 124 7.126 36.192 42.165 1.00 0.00 C
|
| 963 |
+
ATOM 962 C TYR A 124 5.774 35.493 42.233 1.00 0.00 C
|
| 964 |
+
ATOM 963 CB TYR A 124 6.926 37.697 41.961 1.00 0.00 C
|
| 965 |
+
ATOM 964 O TYR A 124 5.159 35.214 41.200 1.00 0.00 O
|
| 966 |
+
ATOM 965 CG TYR A 124 8.208 38.493 42.017 1.00 0.00 C
|
| 967 |
+
ATOM 966 CD1 TYR A 124 8.622 39.102 43.199 1.00 0.00 C
|
| 968 |
+
ATOM 967 CD2 TYR A 124 9.008 38.637 40.887 1.00 0.00 C
|
| 969 |
+
ATOM 968 CE1 TYR A 124 9.801 39.838 43.254 1.00 0.00 C
|
| 970 |
+
ATOM 969 CE2 TYR A 124 10.188 39.370 40.931 1.00 0.00 C
|
| 971 |
+
ATOM 970 OH TYR A 124 11.745 40.692 42.166 1.00 0.00 O
|
| 972 |
+
ATOM 971 CZ TYR A 124 10.577 39.965 42.117 1.00 0.00 C
|
| 973 |
+
ATOM 972 N ASN A 125 5.314 35.163 43.392 1.00 0.00 N
|
| 974 |
+
ATOM 973 CA ASN A 125 3.995 34.627 43.708 1.00 0.00 C
|
| 975 |
+
ATOM 974 C ASN A 125 3.271 35.492 44.737 1.00 0.00 C
|
| 976 |
+
ATOM 975 CB ASN A 125 4.107 33.186 44.212 1.00 0.00 C
|
| 977 |
+
ATOM 976 O ASN A 125 3.666 35.541 45.903 1.00 0.00 O
|
| 978 |
+
ATOM 977 CG ASN A 125 4.675 32.246 43.169 1.00 0.00 C
|
| 979 |
+
ATOM 978 ND2 ASN A 125 5.786 31.595 43.498 1.00 0.00 N
|
| 980 |
+
ATOM 979 OD1 ASN A 125 4.122 32.105 42.075 1.00 0.00 O
|
| 981 |
+
ATOM 980 N GLU A 126 2.325 36.207 44.192 1.00 0.00 N
|
| 982 |
+
ATOM 981 CA GLU A 126 1.591 37.157 45.023 1.00 0.00 C
|
| 983 |
+
ATOM 982 C GLU A 126 0.137 36.727 45.200 1.00 0.00 C
|
| 984 |
+
ATOM 983 CB GLU A 126 1.655 38.562 44.418 1.00 0.00 C
|
| 985 |
+
ATOM 984 O GLU A 126 -0.455 36.135 44.295 1.00 0.00 O
|
| 986 |
+
ATOM 985 CG GLU A 126 3.072 39.055 44.160 1.00 0.00 C
|
| 987 |
+
ATOM 986 CD GLU A 126 3.843 39.359 45.434 1.00 0.00 C
|
| 988 |
+
ATOM 987 OE1 GLU A 126 3.219 39.767 46.439 1.00 0.00 O
|
| 989 |
+
ATOM 988 OE2 GLU A 126 5.083 39.189 45.427 1.00 0.00 O
|
| 990 |
+
ATOM 989 N MET A 127 -0.418 37.006 46.406 1.00 0.00 N
|
| 991 |
+
ATOM 990 CA MET A 127 -1.828 36.769 46.703 1.00 0.00 C
|
| 992 |
+
ATOM 991 C MET A 127 -2.436 37.960 47.437 1.00 0.00 C
|
| 993 |
+
ATOM 992 CB MET A 127 -1.996 35.499 47.537 1.00 0.00 C
|
| 994 |
+
ATOM 993 O MET A 127 -1.739 38.666 48.168 1.00 0.00 O
|
| 995 |
+
ATOM 994 CG MET A 127 -1.557 34.232 46.821 1.00 0.00 C
|
| 996 |
+
ATOM 995 SD MET A 127 -1.762 32.732 47.858 1.00 0.00 S
|
| 997 |
+
ATOM 996 CE MET A 127 -3.566 32.715 48.045 1.00 0.00 C
|
| 998 |
+
ATOM 997 N GLY A 128 -3.706 38.157 47.151 1.00 0.00 N
|
| 999 |
+
ATOM 998 CA GLY A 128 -4.387 39.238 47.845 1.00 0.00 C
|
| 1000 |
+
ATOM 999 C GLY A 128 -5.895 39.190 47.693 1.00 0.00 C
|
| 1001 |
+
ATOM 1000 O GLY A 128 -6.427 38.307 47.018 1.00 0.00 O
|
| 1002 |
+
ATOM 1001 N ASP A 129 -6.516 40.132 48.364 1.00 0.00 N
|
| 1003 |
+
ATOM 1002 CA ASP A 129 -7.969 40.275 48.339 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 C ASP A 129 -8.379 41.634 47.776 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 CB ASP A 129 -8.551 40.088 49.741 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 O ASP A 129 -7.683 42.632 47.983 1.00 0.00 O
|
| 1007 |
+
ATOM 1006 CG ASP A 129 -8.328 38.693 50.296 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 OD1 ASP A 129 -8.724 37.705 49.639 1.00 0.00 O
|
| 1009 |
+
ATOM 1008 OD2 ASP A 129 -7.755 38.579 51.401 1.00 0.00 O
|
| 1010 |
+
ATOM 1009 N VAL A 130 -9.432 41.605 46.987 1.00 0.00 N
|
| 1011 |
+
ATOM 1010 CA VAL A 130 -10.049 42.832 46.496 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 C VAL A 130 -11.519 42.874 46.910 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 CB VAL A 130 -9.924 42.955 44.960 1.00 0.00 C
|
| 1014 |
+
ATOM 1013 O VAL A 130 -12.271 41.933 46.645 1.00 0.00 O
|
| 1015 |
+
ATOM 1014 CG1 VAL A 130 -10.471 44.298 44.480 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 CG2 VAL A 130 -8.469 42.782 44.529 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 N ASP A 131 -11.891 43.951 47.594 1.00 0.00 N
|
| 1018 |
+
ATOM 1017 CA ASP A 131 -13.285 44.047 48.015 1.00 0.00 C
|
| 1019 |
+
ATOM 1018 C ASP A 131 -13.897 45.381 47.593 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 CB ASP A 131 -13.401 43.872 49.531 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 O ASP A 131 -15.010 45.717 48.001 1.00 0.00 O
|
| 1022 |
+
ATOM 1021 CG ASP A 131 -12.570 44.877 50.310 1.00 0.00 C
|
| 1023 |
+
ATOM 1022 OD1 ASP A 131 -11.891 45.721 49.684 1.00 0.00 O
|
| 1024 |
+
ATOM 1023 OD2 ASP A 131 -12.591 44.823 51.558 1.00 0.00 O
|
| 1025 |
+
ATOM 1024 N GLN A 132 -13.153 46.120 46.837 1.00 0.00 N
|
| 1026 |
+
ATOM 1025 CA GLN A 132 -13.591 47.430 46.369 1.00 0.00 C
|
| 1027 |
+
ATOM 1026 C GLN A 132 -14.319 47.321 45.032 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 CB GLN A 132 -12.400 48.381 46.240 1.00 0.00 C
|
| 1029 |
+
ATOM 1028 O GLN A 132 -13.860 47.861 44.023 1.00 0.00 O
|
| 1030 |
+
ATOM 1029 CG GLN A 132 -11.697 48.666 47.562 1.00 0.00 C
|
| 1031 |
+
ATOM 1030 CD GLN A 132 -10.315 49.262 47.374 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 NE2 GLN A 132 -9.889 50.086 48.325 1.00 0.00 N
|
| 1033 |
+
ATOM 1032 OE1 GLN A 132 -9.633 48.983 46.382 1.00 0.00 O
|
| 1034 |
+
ATOM 1033 N PHE A 133 -15.415 46.668 45.004 1.00 0.00 N
|
| 1035 |
+
ATOM 1034 CA PHE A 133 -16.280 46.553 43.836 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 C PHE A 133 -17.504 47.449 43.978 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 CB PHE A 133 -16.716 45.098 43.630 1.00 0.00 C
|
| 1038 |
+
ATOM 1037 O PHE A 133 -17.936 47.746 45.094 1.00 0.00 O
|
| 1039 |
+
ATOM 1038 CG PHE A 133 -15.608 44.195 43.159 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 CD1 PHE A 133 -15.456 43.902 41.809 1.00 0.00 C
|
| 1041 |
+
ATOM 1040 CD2 PHE A 133 -14.719 43.636 44.067 1.00 0.00 C
|
| 1042 |
+
ATOM 1041 CE1 PHE A 133 -14.432 43.066 41.371 1.00 0.00 C
|
| 1043 |
+
ATOM 1042 CE2 PHE A 133 -13.693 42.799 43.637 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 CZ PHE A 133 -13.553 42.515 42.289 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 N PRO A 134 -18.032 47.927 42.878 1.00 0.00 N
|
| 1046 |
+
ATOM 1045 CA PRO A 134 -19.331 48.595 42.990 1.00 0.00 C
|
| 1047 |
+
ATOM 1046 C PRO A 134 -20.395 47.713 43.640 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 CB PRO A 134 -19.693 48.907 41.536 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 O PRO A 134 -20.385 46.493 43.458 1.00 0.00 O
|
| 1050 |
+
ATOM 1049 CG PRO A 134 -18.910 47.923 40.728 1.00 0.00 C
|
| 1051 |
+
ATOM 1050 CD PRO A 134 -17.699 47.515 41.516 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 N PRO A 135 -21.301 48.303 44.435 1.00 0.00 N
|
| 1053 |
+
ATOM 1052 CA PRO A 135 -22.372 47.499 45.029 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 C PRO A 135 -23.168 46.717 43.987 1.00 0.00 C
|
| 1055 |
+
ATOM 1054 CB PRO A 135 -23.255 48.542 45.720 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 O PRO A 135 -23.573 47.277 42.965 1.00 0.00 O
|
| 1057 |
+
ATOM 1056 CG PRO A 135 -22.366 49.728 45.912 1.00 0.00 C
|
| 1058 |
+
ATOM 1057 CD PRO A 135 -21.382 49.776 44.778 1.00 0.00 C
|
| 1059 |
+
ATOM 1058 N PRO A 136 -23.390 45.498 44.231 1.00 0.00 N
|
| 1060 |
+
ATOM 1059 CA PRO A 136 -24.016 44.620 43.241 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 C PRO A 136 -25.364 45.147 42.752 1.00 0.00 C
|
| 1062 |
+
ATOM 1061 CB PRO A 136 -24.190 43.301 43.999 1.00 0.00 C
|
| 1063 |
+
ATOM 1062 O PRO A 136 -25.752 44.893 41.609 1.00 0.00 O
|
| 1064 |
+
ATOM 1063 CG PRO A 136 -23.074 43.283 44.994 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 CD PRO A 136 -22.846 44.685 45.481 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 N GLU A 137 -26.067 45.914 43.607 1.00 0.00 N
|
| 1067 |
+
ATOM 1066 CA GLU A 137 -27.374 46.461 43.256 1.00 0.00 C
|
| 1068 |
+
ATOM 1067 C GLU A 137 -27.260 47.490 42.135 1.00 0.00 C
|
| 1069 |
+
ATOM 1068 CB GLU A 137 -28.040 47.091 44.482 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 O GLU A 137 -28.244 47.791 41.458 1.00 0.00 O
|
| 1071 |
+
ATOM 1070 CG GLU A 137 -28.312 46.105 45.609 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 CD GLU A 137 -27.068 45.747 46.406 1.00 0.00 C
|
| 1073 |
+
ATOM 1072 OE1 GLU A 137 -26.050 46.468 46.299 1.00 0.00 O
|
| 1074 |
+
ATOM 1073 OE2 GLU A 137 -27.111 44.737 47.143 1.00 0.00 O
|
| 1075 |
+
ATOM 1074 N THR A 138 -26.062 47.930 41.877 1.00 0.00 N
|
| 1076 |
+
ATOM 1075 CA THR A 138 -25.888 49.004 40.904 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 C THR A 138 -25.341 48.459 39.589 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 CB THR A 138 -24.945 50.097 41.441 1.00 0.00 C
|
| 1079 |
+
ATOM 1078 O THR A 138 -25.149 49.211 38.631 1.00 0.00 O
|
| 1080 |
+
ATOM 1079 CG2 THR A 138 -25.423 50.619 42.793 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 OG1 THR A 138 -23.628 49.553 41.591 1.00 0.00 O
|
| 1082 |
+
ATOM 1081 N TRP A 139 -25.033 47.166 39.494 1.00 0.00 N
|
| 1083 |
+
ATOM 1082 CA TRP A 139 -24.328 46.612 38.343 1.00 0.00 C
|
| 1084 |
+
ATOM 1083 C TRP A 139 -25.113 46.851 37.057 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 CB TRP A 139 -24.080 45.114 38.532 1.00 0.00 C
|
| 1086 |
+
ATOM 1085 O TRP A 139 -24.527 47.086 35.999 1.00 0.00 O
|
| 1087 |
+
ATOM 1086 CG TRP A 139 -23.051 44.794 39.575 1.00 0.00 C
|
| 1088 |
+
ATOM 1087 CD1 TRP A 139 -22.411 45.677 40.400 1.00 0.00 C
|
| 1089 |
+
ATOM 1088 CD2 TRP A 139 -22.538 43.499 39.901 1.00 0.00 C
|
| 1090 |
+
ATOM 1089 CE2 TRP A 139 -21.590 43.671 40.934 1.00 0.00 C
|
| 1091 |
+
ATOM 1090 CE3 TRP A 139 -22.790 42.206 39.419 1.00 0.00 C
|
| 1092 |
+
ATOM 1091 NE1 TRP A 139 -21.532 45.009 41.219 1.00 0.00 N
|
| 1093 |
+
ATOM 1092 CH2 TRP A 139 -21.158 41.345 41.004 1.00 0.00 C
|
| 1094 |
+
ATOM 1093 CZ2 TRP A 139 -20.893 42.598 41.494 1.00 0.00 C
|
| 1095 |
+
ATOM 1094 CZ3 TRP A 139 -22.094 41.140 39.978 1.00 0.00 C
|
| 1096 |
+
ATOM 1095 N GLY A 140 -26.417 46.908 37.138 1.00 0.00 N
|
| 1097 |
+
ATOM 1096 CA GLY A 140 -27.242 47.086 35.954 1.00 0.00 C
|
| 1098 |
+
ATOM 1097 C GLY A 140 -27.259 48.516 35.449 1.00 0.00 C
|
| 1099 |
+
ATOM 1098 O GLY A 140 -27.710 48.780 34.332 1.00 0.00 O
|
| 1100 |
+
ATOM 1099 N SER A 141 -26.727 49.396 36.253 1.00 0.00 N
|
| 1101 |
+
ATOM 1100 CA SER A 141 -26.821 50.810 35.903 1.00 0.00 C
|
| 1102 |
+
ATOM 1101 C SER A 141 -25.476 51.511 36.067 1.00 0.00 C
|
| 1103 |
+
ATOM 1102 CB SER A 141 -27.877 51.505 36.763 1.00 0.00 C
|
| 1104 |
+
ATOM 1103 O SER A 141 -25.426 52.699 36.392 1.00 0.00 O
|
| 1105 |
+
ATOM 1104 OG SER A 141 -27.550 51.405 38.139 1.00 0.00 O
|
| 1106 |
+
ATOM 1105 N LEU A 142 -24.425 50.770 35.867 1.00 0.00 N
|
| 1107 |
+
ATOM 1106 CA LEU A 142 -23.110 51.391 35.981 1.00 0.00 C
|
| 1108 |
+
ATOM 1107 C LEU A 142 -22.838 52.309 34.794 1.00 0.00 C
|
| 1109 |
+
ATOM 1108 CB LEU A 142 -22.019 50.322 36.076 1.00 0.00 C
|
| 1110 |
+
ATOM 1109 O LEU A 142 -23.247 52.014 33.669 1.00 0.00 O
|
| 1111 |
+
ATOM 1110 CG LEU A 142 -22.035 49.444 37.328 1.00 0.00 C
|
| 1112 |
+
ATOM 1111 CD1 LEU A 142 -20.983 48.346 37.220 1.00 0.00 C
|
| 1113 |
+
ATOM 1112 CD2 LEU A 142 -21.807 50.290 38.577 1.00 0.00 C
|
| 1114 |
+
ATOM 1113 OXT LEU A 142 -22.285 53.042 35.582 1.00 0.00 O
|
| 1115 |
+
TER 1114 LEU A 142
|
| 1116 |
+
END
|
1om9/1om9_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1s26/1s26_ligand.mol2
ADDED
|
@@ -0,0 +1,108 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1s26_ligand
|
| 7 |
+
45 47 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 PG 31.4970 73.4170 44.7920 P.3 1 APC 0.2050
|
| 14 |
+
2 O1G 31.7570 74.8660 44.6250 O.co2 1 APC -0.5889
|
| 15 |
+
3 O2G 30.0670 73.1650 44.7420 O.co2 1 APC -0.5889
|
| 16 |
+
4 O3G 32.0270 72.9320 46.1970 O.co2 1 APC -0.5889
|
| 17 |
+
5 PB 33.6690 71.9200 43.4350 P.3 1 APC 0.2111
|
| 18 |
+
6 O1B 33.8930 71.5410 41.9960 O.co2 1 APC -0.5572
|
| 19 |
+
7 O2B 34.7350 72.8770 43.8550 O.co2 1 APC -0.5572
|
| 20 |
+
8 O3B 32.1730 72.5870 43.5970 O.3 1 APC -0.1814
|
| 21 |
+
9 PA 34.1390 68.7660 43.9930 P.3 1 APC 0.1405
|
| 22 |
+
10 O1A 35.3200 68.2770 44.7710 O.co2 1 APC -0.6193
|
| 23 |
+
11 O2A 32.9750 67.8810 44.3660 O.co2 1 APC -0.6193
|
| 24 |
+
12 C3A 33.7310 70.4530 44.5210 C.3 1 APC 0.1358
|
| 25 |
+
13 O5 34.4510 68.6550 42.4240 O.3 1 APC -0.2758
|
| 26 |
+
14 C5 34.1040 67.4000 41.7830 C.3 1 APC 0.1108
|
| 27 |
+
15 C4 35.1520 66.3290 42.0540 C.3 1 APC 0.1190
|
| 28 |
+
16 O4 34.6570 65.5760 43.2000 O.3 1 APC -0.3364
|
| 29 |
+
17 C3 35.3920 65.3130 40.9150 C.3 1 APC 0.1150
|
| 30 |
+
18 O3 36.7730 65.3250 40.4120 O.3 1 APC -0.3864
|
| 31 |
+
19 C2 34.9270 63.9630 41.5070 C.3 1 APC 0.1385
|
| 32 |
+
20 O2 35.9720 62.9730 41.4960 O.3 1 APC -0.3836
|
| 33 |
+
21 C1 34.5330 64.2210 42.9440 C.3 1 APC 0.2010
|
| 34 |
+
22 N9 33.1590 63.8220 43.3700 N.pl3 1 APC -0.1919
|
| 35 |
+
23 C8 32.0120 64.6090 43.3910 C.2 1 APC 0.1123
|
| 36 |
+
24 N7 30.9310 63.9890 43.8410 N.2 1 APC -0.2958
|
| 37 |
+
25 C5 31.3730 62.6840 44.1450 C.ar 1 APC 0.1045
|
| 38 |
+
26 C6 30.6830 61.5310 44.6850 C.ar 1 APC 0.1298
|
| 39 |
+
27 N6 29.5030 61.4700 44.9850 N.pl3 1 APC -0.3152
|
| 40 |
+
28 N1 31.5350 60.4620 44.8180 N.ar 1 APC -0.2698
|
| 41 |
+
29 C2 32.8870 60.4120 44.5120 C.ar 1 APC 0.0533
|
| 42 |
+
30 N3 33.5240 61.4370 44.0320 N.ar 1 APC -0.2714
|
| 43 |
+
31 C4 32.7410 62.5660 43.8650 C.ar 1 APC 0.1613
|
| 44 |
+
32 H1 32.7299 70.3823 44.9712 H 1 APC 0.0719
|
| 45 |
+
33 H2 34.4670 70.6994 45.3004 H 1 APC 0.0719
|
| 46 |
+
34 H3 34.0296 67.5612 40.6974 H 1 APC 0.0650
|
| 47 |
+
35 H4 33.1333 67.0568 42.1702 H 1 APC 0.0650
|
| 48 |
+
36 H5 36.1072 66.8189 42.2939 H 1 APC 0.0651
|
| 49 |
+
37 H6 34.7404 65.5670 40.0660 H 1 APC 0.0648
|
| 50 |
+
38 H7 37.3686 65.1099 41.1201 H 1 APC 0.2100
|
| 51 |
+
39 H8 34.0651 63.5881 40.9355 H 1 APC 0.0676
|
| 52 |
+
40 H9 36.2536 62.8213 40.6015 H 1 APC 0.2101
|
| 53 |
+
41 H10 35.2440 63.6684 43.5757 H 1 APC 0.0996
|
| 54 |
+
42 H11 32.0034 65.6480 43.0648 H 1 APC 0.1349
|
| 55 |
+
43 H12 29.1123 60.5952 45.3632 H 1 APC 0.1820
|
| 56 |
+
44 H13 28.8967 62.2933 44.8603 H 1 APC 0.1820
|
| 57 |
+
45 H14 33.4291 59.4882 44.6788 H 1 APC 0.0996
|
| 58 |
+
@<TRIPOS>BOND
|
| 59 |
+
1 1 2 ar
|
| 60 |
+
2 1 3 ar
|
| 61 |
+
3 1 4 ar
|
| 62 |
+
4 8 1 1
|
| 63 |
+
5 5 6 ar
|
| 64 |
+
6 5 7 ar
|
| 65 |
+
7 5 8 1
|
| 66 |
+
8 12 5 1
|
| 67 |
+
9 9 10 ar
|
| 68 |
+
10 9 11 ar
|
| 69 |
+
11 9 12 1
|
| 70 |
+
12 9 13 1
|
| 71 |
+
13 13 14 1
|
| 72 |
+
14 14 15 1
|
| 73 |
+
15 15 16 1
|
| 74 |
+
16 15 17 1
|
| 75 |
+
17 16 21 1
|
| 76 |
+
18 17 18 1
|
| 77 |
+
19 17 19 1
|
| 78 |
+
20 19 20 1
|
| 79 |
+
21 19 21 1
|
| 80 |
+
22 21 22 1
|
| 81 |
+
23 22 23 1
|
| 82 |
+
24 22 31 1
|
| 83 |
+
25 23 24 2
|
| 84 |
+
26 24 25 1
|
| 85 |
+
27 25 26 ar
|
| 86 |
+
28 25 31 ar
|
| 87 |
+
29 26 27 1
|
| 88 |
+
30 26 28 ar
|
| 89 |
+
31 28 29 ar
|
| 90 |
+
32 29 30 ar
|
| 91 |
+
33 30 31 ar
|
| 92 |
+
34 12 32 1
|
| 93 |
+
35 12 33 1
|
| 94 |
+
36 14 34 1
|
| 95 |
+
37 14 35 1
|
| 96 |
+
38 15 36 1
|
| 97 |
+
39 17 37 1
|
| 98 |
+
40 18 38 1
|
| 99 |
+
41 19 39 1
|
| 100 |
+
42 20 40 1
|
| 101 |
+
43 21 41 1
|
| 102 |
+
44 23 42 1
|
| 103 |
+
45 27 43 1
|
| 104 |
+
46 27 44 1
|
| 105 |
+
47 29 45 1
|
| 106 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 107 |
+
1 APC 1
|
| 108 |
+
|
1s26/1s26_ligand.sdf
ADDED
|
@@ -0,0 +1,106 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1s26_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
31.4970 73.4170 44.7920 P 0 0 0 0 0
|
| 6 |
+
31.7570 74.8660 44.6250 O 0 0 0 0 0
|
| 7 |
+
30.0670 73.1650 44.7420 O 0 0 0 0 0
|
| 8 |
+
32.0270 72.9320 46.1970 O 0 0 0 0 0
|
| 9 |
+
33.6690 71.9200 43.4350 P 0 0 0 0 0
|
| 10 |
+
33.8930 71.5410 41.9960 O 0 0 0 0 0
|
| 11 |
+
34.7350 72.8770 43.8550 O 0 0 0 0 0
|
| 12 |
+
32.1730 72.5870 43.5970 O 0 0 0 0 0
|
| 13 |
+
34.1390 68.7660 43.9930 P 0 0 0 0 0
|
| 14 |
+
35.3200 68.2770 44.7710 O 0 0 0 0 0
|
| 15 |
+
32.9750 67.8810 44.3660 O 0 0 0 0 0
|
| 16 |
+
33.7310 70.4530 44.5210 C 0 0 0 0 0
|
| 17 |
+
34.4510 68.6550 42.4240 O 0 0 0 0 0
|
| 18 |
+
34.1040 67.4000 41.7830 C 0 0 0 0 0
|
| 19 |
+
35.1520 66.3290 42.0540 C 0 0 0 0 0
|
| 20 |
+
34.6570 65.5760 43.2000 O 0 0 0 0 0
|
| 21 |
+
35.3920 65.3130 40.9150 C 0 0 0 0 0
|
| 22 |
+
36.7730 65.3250 40.4120 O 0 0 0 0 0
|
| 23 |
+
34.9270 63.9630 41.5070 C 0 0 0 0 0
|
| 24 |
+
35.9720 62.9730 41.4960 O 0 0 0 0 0
|
| 25 |
+
34.5330 64.2210 42.9440 C 0 0 0 0 0
|
| 26 |
+
33.1590 63.8220 43.3700 N 0 0 0 0 0
|
| 27 |
+
32.0120 64.6090 43.3910 C 0 0 0 0 0
|
| 28 |
+
30.9310 63.9890 43.8410 N 0 0 0 0 0
|
| 29 |
+
31.3730 62.6840 44.1450 C 0 0 0 0 0
|
| 30 |
+
30.6830 61.5310 44.6850 C 0 0 0 0 0
|
| 31 |
+
29.5030 61.4700 44.9850 N 0 0 0 0 0
|
| 32 |
+
31.5350 60.4620 44.8180 N 0 0 0 0 0
|
| 33 |
+
32.8870 60.4120 44.5120 C 0 0 0 0 0
|
| 34 |
+
33.5240 61.4370 44.0320 N 0 0 0 0 0
|
| 35 |
+
32.7410 62.5660 43.8650 C 0 0 0 0 0
|
| 36 |
+
32.7029 75.0262 44.6589 H 0 0 0 0 0
|
| 37 |
+
32.9724 73.0891 46.2528 H 0 0 0 0 0
|
| 38 |
+
33.2108 70.9252 41.7185 H 0 0 0 0 0
|
| 39 |
+
32.1932 68.1631 43.8856 H 0 0 0 0 0
|
| 40 |
+
32.6896 70.3509 44.8261 H 0 0 0 0 0
|
| 41 |
+
34.5643 70.6931 45.1813 H 0 0 0 0 0
|
| 42 |
+
34.0479 67.5649 40.7070 H 0 0 0 0 0
|
| 43 |
+
33.1493 67.0592 42.1836 H 0 0 0 0 0
|
| 44 |
+
36.1032 66.8423 42.1947 H 0 0 0 0 0
|
| 45 |
+
34.8309 65.5540 40.0121 H 0 0 0 0 0
|
| 46 |
+
36.8621 64.6769 39.7094 H 0 0 0 0 0
|
| 47 |
+
34.1030 63.5798 40.9051 H 0 0 0 0 0
|
| 48 |
+
35.6396 62.1543 41.8712 H 0 0 0 0 0
|
| 49 |
+
35.2080 63.5809 43.5121 H 0 0 0 0 0
|
| 50 |
+
32.0034 65.6489 43.0645 H 0 0 0 0 0
|
| 51 |
+
28.9026 62.2853 44.8615 H 0 0 0 0 0
|
| 52 |
+
29.1161 60.6037 45.3595 H 0 0 0 0 0
|
| 53 |
+
33.4321 59.4831 44.6797 H 0 0 0 0 0
|
| 54 |
+
1 2 1 0 0 0
|
| 55 |
+
1 3 2 0 0 0
|
| 56 |
+
1 4 1 0 0 0
|
| 57 |
+
8 1 1 0 0 0
|
| 58 |
+
5 6 1 0 0 0
|
| 59 |
+
5 7 2 0 0 0
|
| 60 |
+
5 8 1 0 0 0
|
| 61 |
+
12 5 1 0 0 0
|
| 62 |
+
9 10 2 0 0 0
|
| 63 |
+
9 11 1 0 0 0
|
| 64 |
+
9 12 1 0 0 0
|
| 65 |
+
9 13 1 0 0 0
|
| 66 |
+
13 14 1 0 0 0
|
| 67 |
+
14 15 1 0 0 0
|
| 68 |
+
15 16 1 0 0 0
|
| 69 |
+
15 17 1 0 0 0
|
| 70 |
+
16 21 1 0 0 0
|
| 71 |
+
17 18 1 0 0 0
|
| 72 |
+
17 19 1 0 0 0
|
| 73 |
+
19 20 1 0 0 0
|
| 74 |
+
19 21 1 0 0 0
|
| 75 |
+
21 22 1 0 0 0
|
| 76 |
+
22 23 4 0 0 0
|
| 77 |
+
22 31 4 0 0 0
|
| 78 |
+
23 24 4 0 0 0
|
| 79 |
+
24 25 4 0 0 0
|
| 80 |
+
25 26 4 0 0 0
|
| 81 |
+
25 31 4 0 0 0
|
| 82 |
+
26 27 1 0 0 0
|
| 83 |
+
26 28 4 0 0 0
|
| 84 |
+
28 29 4 0 0 0
|
| 85 |
+
29 30 4 0 0 0
|
| 86 |
+
30 31 4 0 0 0
|
| 87 |
+
2 32 1 0 0 0
|
| 88 |
+
4 33 1 0 0 0
|
| 89 |
+
6 34 1 0 0 0
|
| 90 |
+
11 35 1 0 0 0
|
| 91 |
+
12 36 1 0 0 0
|
| 92 |
+
12 37 1 0 0 0
|
| 93 |
+
14 38 1 0 0 0
|
| 94 |
+
14 39 1 0 0 0
|
| 95 |
+
15 40 1 0 0 0
|
| 96 |
+
17 41 1 0 0 0
|
| 97 |
+
18 42 1 0 0 0
|
| 98 |
+
19 43 1 0 0 0
|
| 99 |
+
20 44 1 0 0 0
|
| 100 |
+
21 45 1 0 0 0
|
| 101 |
+
23 46 1 0 0 0
|
| 102 |
+
27 47 1 0 0 0
|
| 103 |
+
27 48 1 0 0 0
|
| 104 |
+
29 49 1 0 0 0
|
| 105 |
+
M END
|
| 106 |
+
$$$$
|
1s26/1s26_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1s26/1s26_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1t7d/1t7d_ligand.mol2
ADDED
|
@@ -0,0 +1,194 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:11 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1t7d_ligand
|
| 7 |
+
88 90 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C48 -2.4720 59.2060 3.8130 C.3 1 NON 0.0260
|
| 14 |
+
2 C46 -2.1830 58.1320 4.8670 C.2 1 NON 0.1775
|
| 15 |
+
3 O47 -1.5180 58.4170 5.8640 O.2 1 NON -0.3970
|
| 16 |
+
4 N1 -2.6670 56.9110 4.6460 N.am 1 NON -0.2527
|
| 17 |
+
5 C49 -3.4100 56.6990 3.3920 C.3 1 NON 0.0254
|
| 18 |
+
6 C2 -2.4040 55.8560 5.6390 C.3 1 NON 0.1561
|
| 19 |
+
7 C3 -1.0990 55.1350 5.2910 C.3 1 NON 0.0845
|
| 20 |
+
8 O4 -1.1850 54.5820 3.9750 O.3 1 NON -0.3903
|
| 21 |
+
9 C5 -3.5330 54.8260 5.7380 C.2 1 NON 0.2064
|
| 22 |
+
10 O6 -4.1460 54.4540 4.7380 O.2 1 NON -0.3943
|
| 23 |
+
11 N7 -3.7850 54.3970 6.9730 N.am 1 NON -0.2639
|
| 24 |
+
12 C8 -4.7950 53.3700 7.2710 C.3 1 NON 0.1282
|
| 25 |
+
13 C9 -5.3270 53.5340 8.6970 C.3 1 NON -0.0244
|
| 26 |
+
14 C10 -4.0880 52.0220 7.1290 C.2 1 NON 0.2034
|
| 27 |
+
15 O11 -2.9230 51.8900 7.5030 O.2 1 NON -0.3944
|
| 28 |
+
16 N12 -4.8020 51.0410 6.5880 N.am 1 NON -0.2664
|
| 29 |
+
17 C13 -4.2350 49.7040 6.3540 C.3 1 NON 0.1204
|
| 30 |
+
18 C14 -3.8270 49.0030 7.6530 C.2 1 NON 0.2046
|
| 31 |
+
19 O15 -4.0050 49.5490 8.7400 O.2 1 NON -0.3944
|
| 32 |
+
20 N16 -3.2370 47.8160 7.5230 N.am 1 NON -0.2439
|
| 33 |
+
21 C17 -2.9920 47.3320 6.1550 C.3 1 NON 0.0273
|
| 34 |
+
22 C18 -2.8490 47.0620 8.7250 C.3 1 NON 0.1616
|
| 35 |
+
23 C26 -1.3300 47.0140 8.9110 C.2 1 NON 0.2141
|
| 36 |
+
24 O27 -0.5570 47.4040 8.0380 O.2 1 NON -0.3918
|
| 37 |
+
25 N28 -0.9630 46.4710 10.0690 N.am 1 NON -0.2626
|
| 38 |
+
26 C29 0.4270 46.2540 10.4960 C.3 1 NON 0.1283
|
| 39 |
+
27 C30 0.9020 47.4170 11.3710 C.3 1 NON -0.0244
|
| 40 |
+
28 C31 0.4280 44.9540 11.3030 C.2 1 NON 0.2032
|
| 41 |
+
29 O32 -0.1200 44.9020 12.4030 O.2 1 NON -0.3944
|
| 42 |
+
30 N33 1.0180 43.9160 10.7180 N.am 1 NON -0.2679
|
| 43 |
+
31 C34 1.0960 42.5810 11.3330 C.3 1 NON 0.1025
|
| 44 |
+
32 C43 2.2350 42.5030 12.3520 C.2 1 NON 0.0619
|
| 45 |
+
33 O45 2.2760 41.5770 13.1610 O.co2 1 NON -0.5665
|
| 46 |
+
34 O44 3.1170 43.3600 12.3710 O.co2 1 NON -0.5665
|
| 47 |
+
35 C35 1.3000 41.5090 10.2570 C.3 1 NON 0.0106
|
| 48 |
+
36 C36 0.1330 41.3990 9.2710 C.ar 1 NON -0.0508
|
| 49 |
+
37 C38 -0.9130 42.3150 9.3010 C.ar 1 NON -0.0629
|
| 50 |
+
38 C37 0.1200 40.3840 8.3160 C.ar 1 NON -0.0695
|
| 51 |
+
39 C39 -0.9310 40.2990 7.4080 C.ar 1 NON -0.0395
|
| 52 |
+
40 C41 -1.9730 41.2220 7.4430 C.ar 1 NON 0.0883
|
| 53 |
+
41 O42 -2.9820 41.1290 6.5380 O.3 1 NON -0.3360
|
| 54 |
+
42 C40 -1.9670 42.2420 8.3950 C.ar 1 NON 0.0009
|
| 55 |
+
43 C22 -2.9220 43.2530 8.4130 C.ar 1 NON 0.0014
|
| 56 |
+
44 C20 -2.4830 44.5690 8.5230 C.ar 1 NON -0.0585
|
| 57 |
+
45 C19 -3.3800 45.6290 8.6170 C.ar 1 NON -0.0105
|
| 58 |
+
46 C21 -4.7470 45.3710 8.5950 C.ar 1 NON -0.0651
|
| 59 |
+
47 C23 -5.1960 44.0580 8.4730 C.ar 1 NON -0.0390
|
| 60 |
+
48 C24 -4.2940 43.0020 8.3800 C.ar 1 NON 0.0886
|
| 61 |
+
49 O25 -4.7620 41.7300 8.2610 O.3 1 NON -0.3358
|
| 62 |
+
50 H1 -3.0742 58.7709 3.0018 H 1 NON 0.0467
|
| 63 |
+
51 H2 -1.5231 59.5828 3.4036 H 1 NON 0.0467
|
| 64 |
+
52 H3 -3.0262 60.0353 4.2769 H 1 NON 0.0467
|
| 65 |
+
53 H4 -3.4641 57.6451 2.8335 H 1 NON 0.0488
|
| 66 |
+
54 H5 -4.4276 56.3510 3.6230 H 1 NON 0.0488
|
| 67 |
+
55 H6 -2.8932 55.9427 2.7829 H 1 NON 0.0488
|
| 68 |
+
56 H7 -2.2924 56.3359 6.6225 H 1 NON 0.0825
|
| 69 |
+
57 H8 -0.9245 54.3262 6.0158 H 1 NON 0.0606
|
| 70 |
+
58 H9 -0.2646 55.8506 5.3321 H 1 NON 0.0606
|
| 71 |
+
59 H10 -1.9049 53.9631 3.9392 H 1 NON 0.2097
|
| 72 |
+
60 H11 -3.2648 54.7902 7.7312 H 1 NON 0.1883
|
| 73 |
+
61 H12 -5.6299 53.4405 6.5583 H 1 NON 0.0797
|
| 74 |
+
62 H13 -6.0796 52.7576 8.8991 H 1 NON 0.0277
|
| 75 |
+
63 H14 -5.7869 54.5274 8.8048 H 1 NON 0.0277
|
| 76 |
+
64 H15 -4.4968 53.4347 9.4118 H 1 NON 0.0277
|
| 77 |
+
65 H16 -5.7527 51.2166 6.3324 H 1 NON 0.1881
|
| 78 |
+
66 H17 -3.3462 49.8051 5.7139 H 1 NON 0.0763
|
| 79 |
+
67 H18 -4.9876 49.0866 5.8417 H 1 NON 0.0763
|
| 80 |
+
68 H19 -3.3706 48.0694 5.4319 H 1 NON 0.0490
|
| 81 |
+
69 H20 -3.5108 46.3734 6.0068 H 1 NON 0.0490
|
| 82 |
+
70 H21 -1.9116 47.1915 6.0037 H 1 NON 0.0490
|
| 83 |
+
71 H22 -3.2963 47.5491 9.6040 H 1 NON 0.0941
|
| 84 |
+
72 H23 -1.6883 46.1889 10.6970 H 1 NON 0.1884
|
| 85 |
+
73 H24 1.0853 46.1605 9.6197 H 1 NON 0.0797
|
| 86 |
+
74 H25 1.9422 47.2406 11.6823 H 1 NON 0.0277
|
| 87 |
+
75 H26 0.2605 47.4918 12.2614 H 1 NON 0.0277
|
| 88 |
+
76 H27 0.8447 48.3542 10.7980 H 1 NON 0.0277
|
| 89 |
+
77 H28 1.4289 44.0488 9.8160 H 1 NON 0.1877
|
| 90 |
+
78 H29 0.1472 42.3833 11.8532 H 1 NON 0.0747
|
| 91 |
+
79 H30 1.4272 40.5364 10.7549 H 1 NON 0.0446
|
| 92 |
+
80 H31 2.2112 41.7533 9.6913 H 1 NON 0.0446
|
| 93 |
+
81 H32 -0.9073 43.1026 10.0458 H 1 NON 0.0516
|
| 94 |
+
82 H33 0.9276 39.6617 8.2806 H 1 NON 0.0522
|
| 95 |
+
83 H34 -0.9386 39.5076 6.6672 H 1 NON 0.0522
|
| 96 |
+
84 H35 -3.6097 41.8252 6.6925 H 1 NON 0.2469
|
| 97 |
+
85 H36 -1.4185 44.7731 8.5358 H 1 NON 0.0521
|
| 98 |
+
86 H37 -5.4576 46.1859 8.6722 H 1 NON 0.0527
|
| 99 |
+
87 H38 -6.2608 43.8562 8.4502 H 1 NON 0.0523
|
| 100 |
+
88 H39 -4.0292 41.1277 8.2089 H 1 NON 0.2470
|
| 101 |
+
@<TRIPOS>BOND
|
| 102 |
+
1 1 2 1
|
| 103 |
+
2 2 3 2
|
| 104 |
+
3 2 4 am
|
| 105 |
+
4 4 5 1
|
| 106 |
+
5 4 6 1
|
| 107 |
+
6 6 7 1
|
| 108 |
+
7 6 9 1
|
| 109 |
+
8 7 8 1
|
| 110 |
+
9 9 10 2
|
| 111 |
+
10 9 11 am
|
| 112 |
+
11 11 12 1
|
| 113 |
+
12 12 13 1
|
| 114 |
+
13 12 14 1
|
| 115 |
+
14 14 15 2
|
| 116 |
+
15 14 16 am
|
| 117 |
+
16 16 17 1
|
| 118 |
+
17 17 18 1
|
| 119 |
+
18 18 19 2
|
| 120 |
+
19 18 20 am
|
| 121 |
+
20 20 21 1
|
| 122 |
+
21 20 22 1
|
| 123 |
+
22 22 23 1
|
| 124 |
+
23 22 45 1
|
| 125 |
+
24 23 24 2
|
| 126 |
+
25 23 25 am
|
| 127 |
+
26 25 26 1
|
| 128 |
+
27 26 27 1
|
| 129 |
+
28 26 28 1
|
| 130 |
+
29 28 29 2
|
| 131 |
+
30 28 30 am
|
| 132 |
+
31 30 31 1
|
| 133 |
+
32 31 32 1
|
| 134 |
+
33 31 35 1
|
| 135 |
+
34 32 33 ar
|
| 136 |
+
35 32 34 ar
|
| 137 |
+
36 35 36 1
|
| 138 |
+
37 36 37 ar
|
| 139 |
+
38 36 38 ar
|
| 140 |
+
39 37 42 ar
|
| 141 |
+
40 38 39 ar
|
| 142 |
+
41 39 40 ar
|
| 143 |
+
42 40 41 1
|
| 144 |
+
43 40 42 ar
|
| 145 |
+
44 42 43 1
|
| 146 |
+
45 43 44 ar
|
| 147 |
+
46 43 48 ar
|
| 148 |
+
47 44 45 ar
|
| 149 |
+
48 45 46 ar
|
| 150 |
+
49 46 47 ar
|
| 151 |
+
50 47 48 ar
|
| 152 |
+
51 48 49 1
|
| 153 |
+
52 1 50 1
|
| 154 |
+
53 1 51 1
|
| 155 |
+
54 1 52 1
|
| 156 |
+
55 5 53 1
|
| 157 |
+
56 5 54 1
|
| 158 |
+
57 5 55 1
|
| 159 |
+
58 6 56 1
|
| 160 |
+
59 7 57 1
|
| 161 |
+
60 7 58 1
|
| 162 |
+
61 8 59 1
|
| 163 |
+
62 11 60 1
|
| 164 |
+
63 12 61 1
|
| 165 |
+
64 13 62 1
|
| 166 |
+
65 13 63 1
|
| 167 |
+
66 13 64 1
|
| 168 |
+
67 16 65 1
|
| 169 |
+
68 17 66 1
|
| 170 |
+
69 17 67 1
|
| 171 |
+
70 21 68 1
|
| 172 |
+
71 21 69 1
|
| 173 |
+
72 21 70 1
|
| 174 |
+
73 22 71 1
|
| 175 |
+
74 25 72 1
|
| 176 |
+
75 26 73 1
|
| 177 |
+
76 27 74 1
|
| 178 |
+
77 27 75 1
|
| 179 |
+
78 27 76 1
|
| 180 |
+
79 30 77 1
|
| 181 |
+
80 31 78 1
|
| 182 |
+
81 35 79 1
|
| 183 |
+
82 35 80 1
|
| 184 |
+
83 37 81 1
|
| 185 |
+
84 38 82 1
|
| 186 |
+
85 39 83 1
|
| 187 |
+
86 41 84 1
|
| 188 |
+
87 44 85 1
|
| 189 |
+
88 46 86 1
|
| 190 |
+
89 47 87 1
|
| 191 |
+
90 49 88 1
|
| 192 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 193 |
+
1 NON 1
|
| 194 |
+
|
1t7d/1t7d_ligand.sdf
ADDED
|
@@ -0,0 +1,186 @@
|
|
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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 |
+
1t7d_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
89 91 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.4720 59.2060 3.8130 C 0 0 0 0 0
|
| 6 |
+
-2.1830 58.1320 4.8670 C 0 0 0 0 0
|
| 7 |
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-1.5180 58.4170 5.8640 O 0 0 0 0 0
|
| 8 |
+
-2.6670 56.9110 4.6460 N 0 0 0 0 0
|
| 9 |
+
-3.4100 56.6990 3.3920 C 0 0 0 0 0
|
| 10 |
+
-2.4040 55.8560 5.6390 C 0 0 0 0 0
|
| 11 |
+
-1.0990 55.1350 5.2910 C 0 0 0 0 0
|
| 12 |
+
-1.1850 54.5820 3.9750 O 0 0 0 0 0
|
| 13 |
+
-3.5330 54.8260 5.7380 C 0 0 0 0 0
|
| 14 |
+
-4.1460 54.4540 4.7380 O 0 0 0 0 0
|
| 15 |
+
-3.7850 54.3970 6.9730 N 0 0 0 0 0
|
| 16 |
+
-4.7950 53.3700 7.2710 C 0 0 0 0 0
|
| 17 |
+
-5.3270 53.5340 8.6970 C 0 0 0 0 0
|
| 18 |
+
-4.0880 52.0220 7.1290 C 0 0 0 0 0
|
| 19 |
+
-2.9230 51.8900 7.5030 O 0 0 0 0 0
|
| 20 |
+
-4.8020 51.0410 6.5880 N 0 0 0 0 0
|
| 21 |
+
-4.2350 49.7040 6.3540 C 0 0 0 0 0
|
| 22 |
+
-3.8270 49.0030 7.6530 C 0 0 0 0 0
|
| 23 |
+
-4.0050 49.5490 8.7400 O 0 0 0 0 0
|
| 24 |
+
-3.2370 47.8160 7.5230 N 0 0 0 0 0
|
| 25 |
+
-2.9920 47.3320 6.1550 C 0 0 0 0 0
|
| 26 |
+
-2.8490 47.0620 8.7250 C 0 0 0 0 0
|
| 27 |
+
-1.3300 47.0140 8.9110 C 0 0 0 0 0
|
| 28 |
+
-0.5570 47.4040 8.0380 O 0 0 0 0 0
|
| 29 |
+
-0.9630 46.4710 10.0690 N 0 0 0 0 0
|
| 30 |
+
0.4270 46.2540 10.4960 C 0 0 0 0 0
|
| 31 |
+
0.9020 47.4170 11.3710 C 0 0 0 0 0
|
| 32 |
+
0.4280 44.9540 11.3030 C 0 0 0 0 0
|
| 33 |
+
-0.1200 44.9020 12.4030 O 0 0 0 0 0
|
| 34 |
+
1.0180 43.9160 10.7180 N 0 0 0 0 0
|
| 35 |
+
1.0960 42.5810 11.3330 C 0 0 0 0 0
|
| 36 |
+
2.2350 42.5030 12.3520 C 0 0 0 0 0
|
| 37 |
+
2.2760 41.5770 13.1610 O 0 0 0 0 0
|
| 38 |
+
3.1170 43.3600 12.3710 O 0 0 0 0 0
|
| 39 |
+
1.3000 41.5090 10.2570 C 0 0 0 0 0
|
| 40 |
+
0.1330 41.3990 9.2710 C 0 0 0 0 0
|
| 41 |
+
-0.9130 42.3150 9.3010 C 0 0 0 0 0
|
| 42 |
+
0.1200 40.3840 8.3160 C 0 0 0 0 0
|
| 43 |
+
-0.9310 40.2990 7.4080 C 0 0 0 0 0
|
| 44 |
+
-1.9730 41.2220 7.4430 C 0 0 0 0 0
|
| 45 |
+
-2.9820 41.1290 6.5380 O 0 0 0 0 0
|
| 46 |
+
-1.9670 42.2420 8.3950 C 0 0 0 0 0
|
| 47 |
+
-2.9220 43.2530 8.4130 C 0 0 0 0 0
|
| 48 |
+
-2.4830 44.5690 8.5230 C 0 0 0 0 0
|
| 49 |
+
-3.3800 45.6290 8.6170 C 0 0 0 0 0
|
| 50 |
+
-4.7470 45.3710 8.5950 C 0 0 0 0 0
|
| 51 |
+
-5.1960 44.0580 8.4730 C 0 0 0 0 0
|
| 52 |
+
-4.2940 43.0020 8.3800 C 0 0 0 0 0
|
| 53 |
+
-4.7620 41.7300 8.2610 O 0 0 0 0 0
|
| 54 |
+
-3.0211 60.0271 4.2739 H 0 0 0 0 0
|
| 55 |
+
-1.5310 59.5785 3.4082 H 0 0 0 0 0
|
| 56 |
+
-3.0687 58.7737 3.0098 H 0 0 0 0 0
|
| 57 |
+
-2.8970 55.9494 2.7895 H 0 0 0 0 0
|
| 58 |
+
-4.4180 56.3541 3.6223 H 0 0 0 0 0
|
| 59 |
+
-3.4629 57.6371 2.8395 H 0 0 0 0 0
|
| 60 |
+
-2.3306 56.3502 6.6077 H 0 0 0 0 0
|
| 61 |
+
-0.9294 54.3319 6.0082 H 0 0 0 0 0
|
| 62 |
+
-0.2739 55.8463 5.3291 H 0 0 0 0 0
|
| 63 |
+
-0.3638 54.1319 3.7640 H 0 0 0 0 0
|
| 64 |
+
-3.2544 54.7981 7.7463 H 0 0 0 0 0
|
| 65 |
+
-5.6465 53.4512 6.5954 H 0 0 0 0 0
|
| 66 |
+
-4.5035 53.4355 9.4042 H 0 0 0 0 0
|
| 67 |
+
-5.7824 54.5187 8.8025 H 0 0 0 0 0
|
| 68 |
+
-6.0726 52.7642 8.8960 H 0 0 0 0 0
|
| 69 |
+
-5.7717 51.2201 6.3273 H 0 0 0 0 0
|
| 70 |
+
-3.3416 49.8208 5.7405 H 0 0 0 0 0
|
| 71 |
+
-4.9986 49.0955 5.8695 H 0 0 0 0 0
|
| 72 |
+
-3.9412 47.2451 5.6263 H 0 0 0 0 0
|
| 73 |
+
-2.3464 48.0372 5.6316 H 0 0 0 0 0
|
| 74 |
+
-2.5076 46.3565 6.1974 H 0 0 0 0 0
|
| 75 |
+
-3.2784 47.5729 9.5868 H 0 0 0 0 0
|
| 76 |
+
-1.7028 46.1832 10.7096 H 0 0 0 0 0
|
| 77 |
+
1.0989 46.1930 9.6399 H 0 0 0 0 0
|
| 78 |
+
0.8447 48.3450 10.8021 H 0 0 0 0 0
|
| 79 |
+
0.2656 47.4900 12.2529 H 0 0 0 0 0
|
| 80 |
+
1.9327 47.2411 11.6788 H 0 0 0 0 0
|
| 81 |
+
1.4371 44.0514 9.7980 H 0 0 0 0 0
|
| 82 |
+
0.1542 42.4022 11.8517 H 0 0 0 0 0
|
| 83 |
+
1.5246 40.9965 13.0196 H 0 0 0 0 0
|
| 84 |
+
1.3896 40.5490 10.7653 H 0 0 0 0 0
|
| 85 |
+
2.1859 41.7848 9.6850 H 0 0 0 0 0
|
| 86 |
+
-0.9072 43.1069 10.0500 H 0 0 0 0 0
|
| 87 |
+
0.9320 39.6577 8.2804 H 0 0 0 0 0
|
| 88 |
+
-0.9387 39.5033 6.6631 H 0 0 0 0 0
|
| 89 |
+
-3.6162 41.8325 6.6941 H 0 0 0 0 0
|
| 90 |
+
-1.4126 44.7742 8.5358 H 0 0 0 0 0
|
| 91 |
+
-5.4615 46.1904 8.6727 H 0 0 0 0 0
|
| 92 |
+
-6.2667 43.8551 8.4501 H 0 0 0 0 0
|
| 93 |
+
-5.7219 41.7427 8.2550 H 0 0 0 0 0
|
| 94 |
+
1 2 1 0 0 0
|
| 95 |
+
2 3 2 0 0 0
|
| 96 |
+
2 4 1 0 0 0
|
| 97 |
+
4 5 1 0 0 0
|
| 98 |
+
4 6 1 0 0 0
|
| 99 |
+
6 7 1 0 0 0
|
| 100 |
+
6 9 1 0 0 0
|
| 101 |
+
7 8 1 0 0 0
|
| 102 |
+
9 10 2 0 0 0
|
| 103 |
+
9 11 1 0 0 0
|
| 104 |
+
11 12 1 0 0 0
|
| 105 |
+
12 13 1 0 0 0
|
| 106 |
+
12 14 1 0 0 0
|
| 107 |
+
14 15 2 0 0 0
|
| 108 |
+
14 16 1 0 0 0
|
| 109 |
+
16 17 1 0 0 0
|
| 110 |
+
17 18 1 0 0 0
|
| 111 |
+
18 19 2 0 0 0
|
| 112 |
+
18 20 1 0 0 0
|
| 113 |
+
20 21 1 0 0 0
|
| 114 |
+
20 22 1 0 0 0
|
| 115 |
+
22 23 1 0 0 0
|
| 116 |
+
22 45 1 0 0 0
|
| 117 |
+
23 24 2 0 0 0
|
| 118 |
+
23 25 1 0 0 0
|
| 119 |
+
25 26 1 0 0 0
|
| 120 |
+
26 27 1 0 0 0
|
| 121 |
+
26 28 1 0 0 0
|
| 122 |
+
28 29 2 0 0 0
|
| 123 |
+
28 30 1 0 0 0
|
| 124 |
+
30 31 1 0 0 0
|
| 125 |
+
31 32 1 0 0 0
|
| 126 |
+
31 35 1 0 0 0
|
| 127 |
+
32 33 1 0 0 0
|
| 128 |
+
32 34 2 0 0 0
|
| 129 |
+
35 36 1 0 0 0
|
| 130 |
+
36 37 4 0 0 0
|
| 131 |
+
36 38 4 0 0 0
|
| 132 |
+
37 42 4 0 0 0
|
| 133 |
+
38 39 4 0 0 0
|
| 134 |
+
39 40 4 0 0 0
|
| 135 |
+
40 41 1 0 0 0
|
| 136 |
+
40 42 4 0 0 0
|
| 137 |
+
42 43 1 0 0 0
|
| 138 |
+
43 44 4 0 0 0
|
| 139 |
+
43 48 4 0 0 0
|
| 140 |
+
44 45 4 0 0 0
|
| 141 |
+
45 46 4 0 0 0
|
| 142 |
+
46 47 4 0 0 0
|
| 143 |
+
47 48 4 0 0 0
|
| 144 |
+
48 49 1 0 0 0
|
| 145 |
+
1 50 1 0 0 0
|
| 146 |
+
1 51 1 0 0 0
|
| 147 |
+
1 52 1 0 0 0
|
| 148 |
+
5 53 1 0 0 0
|
| 149 |
+
5 54 1 0 0 0
|
| 150 |
+
5 55 1 0 0 0
|
| 151 |
+
6 56 1 0 0 0
|
| 152 |
+
7 57 1 0 0 0
|
| 153 |
+
7 58 1 0 0 0
|
| 154 |
+
8 59 1 0 0 0
|
| 155 |
+
11 60 1 0 0 0
|
| 156 |
+
12 61 1 0 0 0
|
| 157 |
+
13 62 1 0 0 0
|
| 158 |
+
13 63 1 0 0 0
|
| 159 |
+
13 64 1 0 0 0
|
| 160 |
+
16 65 1 0 0 0
|
| 161 |
+
17 66 1 0 0 0
|
| 162 |
+
17 67 1 0 0 0
|
| 163 |
+
21 68 1 0 0 0
|
| 164 |
+
21 69 1 0 0 0
|
| 165 |
+
21 70 1 0 0 0
|
| 166 |
+
22 71 1 0 0 0
|
| 167 |
+
25 72 1 0 0 0
|
| 168 |
+
26 73 1 0 0 0
|
| 169 |
+
27 74 1 0 0 0
|
| 170 |
+
27 75 1 0 0 0
|
| 171 |
+
27 76 1 0 0 0
|
| 172 |
+
30 77 1 0 0 0
|
| 173 |
+
31 78 1 0 0 0
|
| 174 |
+
33 79 1 0 0 0
|
| 175 |
+
35 80 1 0 0 0
|
| 176 |
+
35 81 1 0 0 0
|
| 177 |
+
37 82 1 0 0 0
|
| 178 |
+
38 83 1 0 0 0
|
| 179 |
+
39 84 1 0 0 0
|
| 180 |
+
41 85 1 0 0 0
|
| 181 |
+
44 86 1 0 0 0
|
| 182 |
+
46 87 1 0 0 0
|
| 183 |
+
47 88 1 0 0 0
|
| 184 |
+
49 89 1 0 0 0
|
| 185 |
+
M END
|
| 186 |
+
$$$$
|
1t7d/1t7d_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1t7d/1t7d_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1w3l/1w3l_ligand.mol2
ADDED
|
@@ -0,0 +1,146 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
1w3l_ligand
|
| 7 |
+
64 66 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C2 57.2280 50.5890 39.1650 C.3 1 BGC 0.1341
|
| 14 |
+
2 C3 56.0560 51.4800 38.7980 C.3 1 BGC 0.1141
|
| 15 |
+
3 C4 56.4420 52.5320 37.7770 C.3 1 BGC 0.1119
|
| 16 |
+
4 C5 57.1650 51.8770 36.6160 C.3 1 BGC 0.1130
|
| 17 |
+
5 C6 57.6590 52.8670 35.5900 C.3 1 BGC 0.0730
|
| 18 |
+
6 C1 57.8970 50.0560 37.9120 C.3 1 BGC 0.1884
|
| 19 |
+
7 O2 56.8190 49.5010 39.9810 O.3 1 BGC -0.3841
|
| 20 |
+
8 O3 55.5610 52.0680 39.9820 O.3 1 BGC -0.3864
|
| 21 |
+
9 O4 55.2880 53.1980 37.3160 O.3 1 BGC -0.3865
|
| 22 |
+
10 O5 58.2780 51.1210 37.0700 O.3 1 BGC -0.3405
|
| 23 |
+
11 O6 58.5850 53.7430 36.1960 O.3 1 BGC -0.3924
|
| 24 |
+
12 C2 61.8010 47.7810 36.3460 C.3 1 BGC 0.1341
|
| 25 |
+
13 C3 61.1670 48.7420 37.3450 C.3 1 BGC 0.1144
|
| 26 |
+
14 C4 59.6650 48.5070 37.3740 C.3 1 BGC 0.1184
|
| 27 |
+
15 C5 59.4320 47.0430 37.7410 C.3 1 BGC 0.1134
|
| 28 |
+
16 C6 57.9890 46.6360 37.8660 C.3 1 BGC 0.0730
|
| 29 |
+
17 C1 61.4160 46.3450 36.6790 C.3 1 BGC 0.1884
|
| 30 |
+
18 O2 63.2090 47.8930 36.3430 O.3 1 BGC -0.3841
|
| 31 |
+
19 O3 61.4410 50.0790 36.9650 O.3 1 BGC -0.3864
|
| 32 |
+
20 O4 59.0730 49.3700 38.3380 O.3 1 BGC -0.3401
|
| 33 |
+
21 O5 60.0060 46.2230 36.7320 O.3 1 BGC -0.3405
|
| 34 |
+
22 O6 57.3350 46.8230 36.6200 O.3 1 BGC -0.3924
|
| 35 |
+
23 C6 63.7750 43.9770 37.3560 C.3 1 OXZ 0.0782
|
| 36 |
+
24 C5 63.1240 43.5370 36.0590 C.3 1 OXZ 0.1538
|
| 37 |
+
25 C4 61.7440 44.1490 35.8230 C.3 1 OXZ 0.1259
|
| 38 |
+
26 C3 61.1750 43.5330 34.5440 C.3 1 OXZ 0.1245
|
| 39 |
+
27 C2 61.1970 42.0050 34.6670 C.3 1 OXZ 0.0256
|
| 40 |
+
28 O6 62.9190 43.7010 38.4670 O.3 1 OXZ -0.3922
|
| 41 |
+
29 O5 63.0070 42.1210 36.1800 O.3 1 OXZ -0.3215
|
| 42 |
+
30 O4 61.8560 45.5440 35.6470 O.3 1 OXZ -0.3398
|
| 43 |
+
31 O3 59.8120 43.8900 34.3420 O.3 1 OXZ -0.3838
|
| 44 |
+
32 N1 62.5530 41.5600 34.9400 N.4 1 OXZ 0.3939
|
| 45 |
+
33 H1 57.9577 51.1911 39.7262 H 1 BGC 0.0671
|
| 46 |
+
34 H2 55.2651 50.8549 38.3579 H 1 BGC 0.0648
|
| 47 |
+
35 H3 57.1129 53.2639 38.2505 H 1 BGC 0.0647
|
| 48 |
+
36 H4 56.4554 51.1963 36.1230 H 1 BGC 0.0647
|
| 49 |
+
37 H5 56.8091 53.4447 35.1976 H 1 BGC 0.0584
|
| 50 |
+
38 H6 58.1483 52.3283 34.7652 H 1 BGC 0.0584
|
| 51 |
+
39 H7 57.2204 49.3746 37.3754 H 1 BGC 0.0938
|
| 52 |
+
40 H8 57.5788 48.9841 40.2219 H 1 BGC 0.2101
|
| 53 |
+
41 H9 56.2303 52.6255 40.3612 H 1 BGC 0.2100
|
| 54 |
+
42 H10 54.8434 53.6042 38.0507 H 1 BGC 0.2100
|
| 55 |
+
43 H11 58.8972 54.3672 35.5515 H 1 BGC 0.2095
|
| 56 |
+
44 H12 61.4264 48.0266 35.3413 H 1 BGC 0.0671
|
| 57 |
+
45 H13 61.5846 48.5572 38.3457 H 1 BGC 0.0648
|
| 58 |
+
46 H14 59.2325 48.7144 36.3841 H 1 BGC 0.0651
|
| 59 |
+
47 H15 59.9305 46.8503 38.7024 H 1 BGC 0.0647
|
| 60 |
+
48 H16 57.4991 47.2532 38.6335 H 1 BGC 0.0584
|
| 61 |
+
49 H17 57.9306 45.5763 38.1553 H 1 BGC 0.0584
|
| 62 |
+
50 H18 61.8659 46.0386 37.6349 H 1 BGC 0.0938
|
| 63 |
+
51 H19 63.4540 48.7872 36.1357 H 1 BGC 0.2101
|
| 64 |
+
52 H20 62.3809 50.2164 36.9496 H 1 BGC 0.2100
|
| 65 |
+
53 H21 57.7589 46.2896 35.9579 H 1 BGC 0.2095
|
| 66 |
+
54 H22 63.9736 45.0580 37.3124 H 1 BGC 0.0586
|
| 67 |
+
55 H23 64.7232 43.4350 37.4868 H 1 BGC 0.0586
|
| 68 |
+
56 H24 63.7744 43.7987 35.2114 H 1 BGC 0.0702
|
| 69 |
+
57 H25 61.0847 43.9328 36.6766 H 1 BGC 0.0654
|
| 70 |
+
58 H26 61.7789 43.8586 33.6842 H 1 BGC 0.0674
|
| 71 |
+
59 H27 60.8465 41.5564 33.7258 H 1 BGC 0.0850
|
| 72 |
+
60 H28 60.5365 41.6939 35.4898 H 1 BGC 0.0850
|
| 73 |
+
61 H29 62.1000 44.1698 38.3584 H 1 BGC 0.2095
|
| 74 |
+
62 H30 59.4917 43.4764 33.5489 H 1 BGC 0.2101
|
| 75 |
+
63 H31 63.1607 41.8607 34.1941 H 1 BGC 0.2348
|
| 76 |
+
64 H32 62.5692 40.5540 35.0018 H 1 BGC 0.2348
|
| 77 |
+
@<TRIPOS>BOND
|
| 78 |
+
1 1 2 1
|
| 79 |
+
2 6 1 1
|
| 80 |
+
3 1 7 1
|
| 81 |
+
4 2 3 1
|
| 82 |
+
5 2 8 1
|
| 83 |
+
6 4 3 1
|
| 84 |
+
7 3 9 1
|
| 85 |
+
8 4 5 1
|
| 86 |
+
9 10 4 1
|
| 87 |
+
10 5 11 1
|
| 88 |
+
11 6 10 1
|
| 89 |
+
12 20 6 1
|
| 90 |
+
13 12 13 1
|
| 91 |
+
14 17 12 1
|
| 92 |
+
15 12 18 1
|
| 93 |
+
16 13 14 1
|
| 94 |
+
17 13 19 1
|
| 95 |
+
18 15 14 1
|
| 96 |
+
19 14 20 1
|
| 97 |
+
20 15 16 1
|
| 98 |
+
21 21 15 1
|
| 99 |
+
22 16 22 1
|
| 100 |
+
23 17 21 1
|
| 101 |
+
24 30 17 1
|
| 102 |
+
25 24 23 1
|
| 103 |
+
26 23 28 1
|
| 104 |
+
27 25 24 1
|
| 105 |
+
28 24 29 1
|
| 106 |
+
29 25 26 1
|
| 107 |
+
30 25 30 1
|
| 108 |
+
31 26 27 1
|
| 109 |
+
32 26 31 1
|
| 110 |
+
33 27 32 1
|
| 111 |
+
34 29 32 1
|
| 112 |
+
35 1 33 1
|
| 113 |
+
36 2 34 1
|
| 114 |
+
37 3 35 1
|
| 115 |
+
38 4 36 1
|
| 116 |
+
39 5 37 1
|
| 117 |
+
40 5 38 1
|
| 118 |
+
41 6 39 1
|
| 119 |
+
42 7 40 1
|
| 120 |
+
43 8 41 1
|
| 121 |
+
44 9 42 1
|
| 122 |
+
45 11 43 1
|
| 123 |
+
46 12 44 1
|
| 124 |
+
47 13 45 1
|
| 125 |
+
48 14 46 1
|
| 126 |
+
49 15 47 1
|
| 127 |
+
50 16 48 1
|
| 128 |
+
51 16 49 1
|
| 129 |
+
52 17 50 1
|
| 130 |
+
53 18 51 1
|
| 131 |
+
54 19 52 1
|
| 132 |
+
55 22 53 1
|
| 133 |
+
56 23 54 1
|
| 134 |
+
57 23 55 1
|
| 135 |
+
58 24 56 1
|
| 136 |
+
59 25 57 1
|
| 137 |
+
60 26 58 1
|
| 138 |
+
61 27 59 1
|
| 139 |
+
62 27 60 1
|
| 140 |
+
63 28 61 1
|
| 141 |
+
64 31 62 1
|
| 142 |
+
65 32 63 1
|
| 143 |
+
66 32 64 1
|
| 144 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 145 |
+
1 BGC 1
|
| 146 |
+
|
1w3l/1w3l_ligand.sdf
ADDED
|
@@ -0,0 +1,136 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1w3l_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
64 66 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
57.2280 50.5890 39.1650 C 0 0 0 0 0
|
| 6 |
+
56.0560 51.4800 38.7980 C 0 0 0 0 0
|
| 7 |
+
56.4420 52.5320 37.7770 C 0 0 0 0 0
|
| 8 |
+
57.1650 51.8770 36.6160 C 0 0 0 0 0
|
| 9 |
+
57.6590 52.8670 35.5900 C 0 0 0 0 0
|
| 10 |
+
57.8970 50.0560 37.9120 C 0 0 0 0 0
|
| 11 |
+
56.8190 49.5010 39.9810 O 0 0 0 0 0
|
| 12 |
+
55.5610 52.0680 39.9820 O 0 0 0 0 0
|
| 13 |
+
55.2880 53.1980 37.3160 O 0 0 0 0 0
|
| 14 |
+
58.2780 51.1210 37.0700 O 0 0 0 0 0
|
| 15 |
+
58.5850 53.7430 36.1960 O 0 0 0 0 0
|
| 16 |
+
61.8010 47.7810 36.3460 C 0 0 0 0 0
|
| 17 |
+
61.1670 48.7420 37.3450 C 0 0 0 0 0
|
| 18 |
+
59.6650 48.5070 37.3740 C 0 0 0 0 0
|
| 19 |
+
59.4320 47.0430 37.7410 C 0 0 0 0 0
|
| 20 |
+
57.9890 46.6360 37.8660 C 0 0 0 0 0
|
| 21 |
+
61.4160 46.3450 36.6790 C 0 0 0 0 0
|
| 22 |
+
63.2090 47.8930 36.3430 O 0 0 0 0 0
|
| 23 |
+
61.4410 50.0790 36.9650 O 0 0 0 0 0
|
| 24 |
+
59.0730 49.3700 38.3380 O 0 0 0 0 0
|
| 25 |
+
60.0060 46.2230 36.7320 O 0 0 0 0 0
|
| 26 |
+
57.3350 46.8230 36.6200 O 0 0 0 0 0
|
| 27 |
+
63.7750 43.9770 37.3560 C 0 0 0 0 0
|
| 28 |
+
63.1240 43.5370 36.0590 C 0 0 0 0 0
|
| 29 |
+
61.7440 44.1490 35.8230 C 0 0 0 0 0
|
| 30 |
+
61.1750 43.5330 34.5440 C 0 0 0 0 0
|
| 31 |
+
61.1970 42.0050 34.6670 C 0 0 0 0 0
|
| 32 |
+
62.9190 43.7010 38.4670 O 0 0 0 0 0
|
| 33 |
+
63.0070 42.1210 36.1800 O 0 0 0 0 0
|
| 34 |
+
61.8560 45.5440 35.6470 O 0 0 0 0 0
|
| 35 |
+
59.8120 43.8900 34.3420 O 0 0 0 0 0
|
| 36 |
+
62.5530 41.5600 34.9400 N 0 3 0 0 0
|
| 37 |
+
57.9366 51.1955 39.7291 H 0 0 0 0 0
|
| 38 |
+
55.2776 50.8778 38.3294 H 0 0 0 0 0
|
| 39 |
+
57.1060 53.2596 38.2436 H 0 0 0 0 0
|
| 40 |
+
56.4260 51.2297 36.1438 H 0 0 0 0 0
|
| 41 |
+
56.8172 53.4388 35.1994 H 0 0 0 0 0
|
| 42 |
+
58.1425 52.3339 34.7714 H 0 0 0 0 0
|
| 43 |
+
57.2168 49.4048 37.3631 H 0 0 0 0 0
|
| 44 |
+
56.3957 49.8385 40.7738 H 0 0 0 0 0
|
| 45 |
+
55.3261 51.3779 40.6067 H 0 0 0 0 0
|
| 46 |
+
54.8387 53.6085 38.0585 H 0 0 0 0 0
|
| 47 |
+
58.9005 54.3738 35.5447 H 0 0 0 0 0
|
| 48 |
+
61.4284 48.0452 35.3563 H 0 0 0 0 0
|
| 49 |
+
61.5823 48.5678 38.3376 H 0 0 0 0 0
|
| 50 |
+
59.2132 48.7200 36.4052 H 0 0 0 0 0
|
| 51 |
+
59.8880 46.9171 38.7230 H 0 0 0 0 0
|
| 52 |
+
57.5036 47.2476 38.6265 H 0 0 0 0 0
|
| 53 |
+
57.9312 45.5860 38.1527 H 0 0 0 0 0
|
| 54 |
+
61.8524 46.0614 37.6367 H 0 0 0 0 0
|
| 55 |
+
63.5766 47.2766 35.7054 H 0 0 0 0 0
|
| 56 |
+
61.0393 50.6790 37.5977 H 0 0 0 0 0
|
| 57 |
+
56.4144 46.5630 36.7009 H 0 0 0 0 0
|
| 58 |
+
63.9614 45.0500 37.3116 H 0 0 0 0 0
|
| 59 |
+
64.7093 43.4307 37.4855 H 0 0 0 0 0
|
| 60 |
+
63.7246 43.8636 35.2101 H 0 0 0 0 0
|
| 61 |
+
61.0970 43.9522 36.6778 H 0 0 0 0 0
|
| 62 |
+
61.7843 43.8990 33.7177 H 0 0 0 0 0
|
| 63 |
+
60.8498 41.5606 33.7342 H 0 0 0 0 0
|
| 64 |
+
60.5426 41.6969 35.4824 H 0 0 0 0 0
|
| 65 |
+
63.3470 43.9858 39.2778 H 0 0 0 0 0
|
| 66 |
+
59.4930 43.4852 33.5321 H 0 0 0 0 0
|
| 67 |
+
63.1673 41.8666 34.1857 H 0 0 0 0 0
|
| 68 |
+
62.5678 40.5421 35.0044 H 0 0 0 0 0
|
| 69 |
+
1 2 1 0 0 0
|
| 70 |
+
6 1 1 0 0 0
|
| 71 |
+
1 7 1 0 0 0
|
| 72 |
+
2 3 1 0 0 0
|
| 73 |
+
2 8 1 0 0 0
|
| 74 |
+
4 3 1 0 0 0
|
| 75 |
+
3 9 1 0 0 0
|
| 76 |
+
4 5 1 0 0 0
|
| 77 |
+
10 4 1 0 0 0
|
| 78 |
+
5 11 1 0 0 0
|
| 79 |
+
6 10 1 0 0 0
|
| 80 |
+
20 6 1 0 0 0
|
| 81 |
+
12 13 1 0 0 0
|
| 82 |
+
17 12 1 0 0 0
|
| 83 |
+
12 18 1 0 0 0
|
| 84 |
+
13 14 1 0 0 0
|
| 85 |
+
13 19 1 0 0 0
|
| 86 |
+
15 14 1 0 0 0
|
| 87 |
+
14 20 1 0 0 0
|
| 88 |
+
15 16 1 0 0 0
|
| 89 |
+
21 15 1 0 0 0
|
| 90 |
+
16 22 1 0 0 0
|
| 91 |
+
17 21 1 0 0 0
|
| 92 |
+
30 17 1 0 0 0
|
| 93 |
+
24 23 1 0 0 0
|
| 94 |
+
23 28 1 0 0 0
|
| 95 |
+
25 24 1 0 0 0
|
| 96 |
+
24 29 1 0 0 0
|
| 97 |
+
25 26 1 0 0 0
|
| 98 |
+
25 30 1 0 0 0
|
| 99 |
+
26 27 1 0 0 0
|
| 100 |
+
26 31 1 0 0 0
|
| 101 |
+
27 32 1 0 0 0
|
| 102 |
+
29 32 1 0 0 0
|
| 103 |
+
1 33 1 0 0 0
|
| 104 |
+
2 34 1 0 0 0
|
| 105 |
+
3 35 1 0 0 0
|
| 106 |
+
4 36 1 0 0 0
|
| 107 |
+
5 37 1 0 0 0
|
| 108 |
+
5 38 1 0 0 0
|
| 109 |
+
6 39 1 0 0 0
|
| 110 |
+
7 40 1 0 0 0
|
| 111 |
+
8 41 1 0 0 0
|
| 112 |
+
9 42 1 0 0 0
|
| 113 |
+
11 43 1 0 0 0
|
| 114 |
+
12 44 1 0 0 0
|
| 115 |
+
13 45 1 0 0 0
|
| 116 |
+
14 46 1 0 0 0
|
| 117 |
+
15 47 1 0 0 0
|
| 118 |
+
16 48 1 0 0 0
|
| 119 |
+
16 49 1 0 0 0
|
| 120 |
+
17 50 1 0 0 0
|
| 121 |
+
18 51 1 0 0 0
|
| 122 |
+
19 52 1 0 0 0
|
| 123 |
+
22 53 1 0 0 0
|
| 124 |
+
23 54 1 0 0 0
|
| 125 |
+
23 55 1 0 0 0
|
| 126 |
+
24 56 1 0 0 0
|
| 127 |
+
25 57 1 0 0 0
|
| 128 |
+
26 58 1 0 0 0
|
| 129 |
+
27 59 1 0 0 0
|
| 130 |
+
27 60 1 0 0 0
|
| 131 |
+
28 61 1 0 0 0
|
| 132 |
+
31 62 1 0 0 0
|
| 133 |
+
32 63 1 0 0 0
|
| 134 |
+
32 64 1 0 0 0
|
| 135 |
+
M END
|
| 136 |
+
$$$$
|
1w3l/1w3l_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1w3l/1w3l_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1xbc/1xbc_ligand.mol2
ADDED
|
@@ -0,0 +1,147 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1xbc_ligand
|
| 7 |
+
62 69 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 6.0430 3.6690 12.5560 C.ar 1 STU -0.0696
|
| 14 |
+
2 C2 6.3950 4.7720 11.7760 C.ar 1 STU -0.0759
|
| 15 |
+
3 C3 5.4350 5.4420 11.0070 C.ar 1 STU -0.0739
|
| 16 |
+
4 C4 4.0950 5.0400 10.9830 C.ar 1 STU -0.0408
|
| 17 |
+
5 C5 3.6630 3.9390 11.7300 C.ar 1 STU 0.0695
|
| 18 |
+
6 N6 2.4570 3.3470 11.9160 N.pl3 1 STU -0.2292
|
| 19 |
+
7 C7 2.5470 2.3070 12.7690 C.ar 1 STU 0.0978
|
| 20 |
+
8 C8 1.6340 1.4040 13.3240 C.ar 1 STU 0.0952
|
| 21 |
+
9 N9 0.2450 1.2880 13.0930 N.pl3 1 STU -0.2376
|
| 22 |
+
10 C10 -0.2510 0.2190 13.8730 C.ar 1 STU 0.0681
|
| 23 |
+
11 C11 -1.5470 -0.2800 13.9900 C.ar 1 STU -0.0404
|
| 24 |
+
12 C12 -1.7380 -1.3670 14.8540 C.ar 1 STU -0.0732
|
| 25 |
+
13 C13 -0.6820 -1.9480 15.5800 C.ar 1 STU -0.0750
|
| 26 |
+
14 C14 0.6320 -1.4730 15.4890 C.ar 1 STU -0.0685
|
| 27 |
+
15 C15 0.8460 -0.4050 14.6310 C.ar 1 STU -0.0072
|
| 28 |
+
16 C16 2.0590 0.3580 14.2780 C.ar 1 STU -0.0018
|
| 29 |
+
17 C17 3.4820 0.2660 14.6600 C.ar 1 STU 0.0320
|
| 30 |
+
18 C18 4.2400 -0.6050 15.5820 C.2 1 STU 0.1871
|
| 31 |
+
19 N19 5.5020 -0.1520 15.6180 N.am 1 STU -0.2790
|
| 32 |
+
20 C20 5.8020 0.9420 14.6740 C.3 1 STU 0.0603
|
| 33 |
+
21 C21 4.4300 1.2250 14.1040 C.ar 1 STU -0.0168
|
| 34 |
+
22 C22 3.9800 2.1920 13.2040 C.ar 1 STU 0.0011
|
| 35 |
+
23 C23 4.7130 3.2710 12.5110 C.ar 1 STU -0.0075
|
| 36 |
+
24 C24 1.1240 3.8070 11.4150 C.3 1 STU 0.2020
|
| 37 |
+
25 C25 0.5130 4.7680 12.4570 C.3 1 STU 0.1556
|
| 38 |
+
26 C26 -0.9940 4.5980 12.4890 C.3 1 STU 0.0141
|
| 39 |
+
27 C27 -1.3200 3.1870 12.9850 C.3 1 STU 0.0455
|
| 40 |
+
28 C28 -0.5530 2.1140 12.1830 C.3 1 STU 0.1668
|
| 41 |
+
29 O29 0.2880 2.6620 11.1590 O.3 1 STU -0.3149
|
| 42 |
+
30 O30 3.7620 -1.5520 16.1890 O.2 1 STU -0.3964
|
| 43 |
+
31 N31 -1.5810 5.6430 13.3080 N.4 1 STU 0.2291
|
| 44 |
+
32 C32 -1.4970 7.0250 12.8450 C.3 1 STU -0.0445
|
| 45 |
+
33 O33 0.9760 4.5220 13.7920 O.3 1 STU -0.3686
|
| 46 |
+
34 C34 1.8980 5.4880 14.2970 C.3 1 STU 0.0373
|
| 47 |
+
35 C35 1.2270 4.4960 10.0540 C.3 1 STU -0.0059
|
| 48 |
+
36 H1 6.7719 3.1487 13.1668 H 1 STU 0.0566
|
| 49 |
+
37 H2 7.4236 5.1140 11.7654 H 1 STU 0.0516
|
| 50 |
+
38 H3 5.7389 6.2966 10.4134 H 1 STU 0.0561
|
| 51 |
+
39 H4 3.3825 5.5888 10.3778 H 1 STU 0.0538
|
| 52 |
+
40 H5 -2.3719 0.1539 13.4366 H 1 STU 0.0539
|
| 53 |
+
41 H6 -2.7359 -1.7750 14.9670 H 1 STU 0.0568
|
| 54 |
+
42 H7 -0.8923 -2.7896 16.2300 H 1 STU 0.0516
|
| 55 |
+
43 H8 1.4398 -1.9170 16.0595 H 1 STU 0.0576
|
| 56 |
+
44 H9 6.1895 -0.5282 16.2392 H 1 STU 0.1863
|
| 57 |
+
45 H10 6.5041 0.6179 13.8917 H 1 STU 0.0679
|
| 58 |
+
46 H11 6.2116 1.8210 15.1931 H 1 STU 0.0679
|
| 59 |
+
47 H12 0.7667 5.7995 12.1714 H 1 STU 0.0710
|
| 60 |
+
48 H13 -1.3878 4.7031 11.4673 H 1 STU 0.0880
|
| 61 |
+
49 H14 -2.4002 3.0105 12.8759 H 1 STU 0.0372
|
| 62 |
+
50 H15 -1.0408 3.1077 14.0460 H 1 STU 0.0372
|
| 63 |
+
51 H16 -1.2972 1.4690 11.6930 H 1 STU 0.0933
|
| 64 |
+
52 H17 -1.1295 5.6035 14.2084 H 1 STU 0.2014
|
| 65 |
+
53 H18 -2.5593 5.4239 13.4128 H 1 STU 0.2014
|
| 66 |
+
54 H19 -1.9863 7.6866 13.5750 H 1 STU 0.0777
|
| 67 |
+
55 H20 -2.0009 7.1169 11.8715 H 1 STU 0.0777
|
| 68 |
+
56 H21 -0.4406 7.3129 12.7397 H 1 STU 0.0777
|
| 69 |
+
57 H22 2.1925 5.2136 15.3207 H 1 STU 0.0524
|
| 70 |
+
58 H23 1.4220 6.4796 14.3058 H 1 STU 0.0524
|
| 71 |
+
59 H24 2.7898 5.5150 13.6537 H 1 STU 0.0524
|
| 72 |
+
60 H25 0.2261 4.8154 9.7281 H 1 STU 0.0284
|
| 73 |
+
61 H26 1.6454 3.7936 9.3181 H 1 STU 0.0284
|
| 74 |
+
62 H27 1.8834 5.3748 10.1366 H 1 STU 0.0284
|
| 75 |
+
@<TRIPOS>BOND
|
| 76 |
+
1 1 2 ar
|
| 77 |
+
2 1 23 ar
|
| 78 |
+
3 2 3 ar
|
| 79 |
+
4 3 4 ar
|
| 80 |
+
5 4 5 ar
|
| 81 |
+
6 5 6 1
|
| 82 |
+
7 5 23 ar
|
| 83 |
+
8 6 7 1
|
| 84 |
+
9 6 24 1
|
| 85 |
+
10 7 8 ar
|
| 86 |
+
11 7 22 ar
|
| 87 |
+
12 8 9 1
|
| 88 |
+
13 8 16 ar
|
| 89 |
+
14 9 10 1
|
| 90 |
+
15 9 28 1
|
| 91 |
+
16 10 11 ar
|
| 92 |
+
17 10 15 ar
|
| 93 |
+
18 11 12 ar
|
| 94 |
+
19 12 13 ar
|
| 95 |
+
20 13 14 ar
|
| 96 |
+
21 14 15 ar
|
| 97 |
+
22 15 16 1
|
| 98 |
+
23 16 17 ar
|
| 99 |
+
24 17 18 1
|
| 100 |
+
25 17 21 ar
|
| 101 |
+
26 18 19 am
|
| 102 |
+
27 18 30 2
|
| 103 |
+
28 19 20 1
|
| 104 |
+
29 20 21 1
|
| 105 |
+
30 21 22 ar
|
| 106 |
+
31 22 23 1
|
| 107 |
+
32 24 25 1
|
| 108 |
+
33 24 29 1
|
| 109 |
+
34 24 35 1
|
| 110 |
+
35 25 26 1
|
| 111 |
+
36 25 33 1
|
| 112 |
+
37 26 27 1
|
| 113 |
+
38 26 31 1
|
| 114 |
+
39 27 28 1
|
| 115 |
+
40 28 29 1
|
| 116 |
+
41 31 32 1
|
| 117 |
+
42 33 34 1
|
| 118 |
+
43 1 36 1
|
| 119 |
+
44 2 37 1
|
| 120 |
+
45 3 38 1
|
| 121 |
+
46 4 39 1
|
| 122 |
+
47 11 40 1
|
| 123 |
+
48 12 41 1
|
| 124 |
+
49 13 42 1
|
| 125 |
+
50 14 43 1
|
| 126 |
+
51 19 44 1
|
| 127 |
+
52 20 45 1
|
| 128 |
+
53 20 46 1
|
| 129 |
+
54 25 47 1
|
| 130 |
+
55 26 48 1
|
| 131 |
+
56 27 49 1
|
| 132 |
+
57 27 50 1
|
| 133 |
+
58 28 51 1
|
| 134 |
+
59 31 52 1
|
| 135 |
+
60 31 53 1
|
| 136 |
+
61 32 54 1
|
| 137 |
+
62 32 55 1
|
| 138 |
+
63 32 56 1
|
| 139 |
+
64 34 57 1
|
| 140 |
+
65 34 58 1
|
| 141 |
+
66 34 59 1
|
| 142 |
+
67 35 60 1
|
| 143 |
+
68 35 61 1
|
| 144 |
+
69 35 62 1
|
| 145 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 146 |
+
1 STU 1
|
| 147 |
+
|
1xbc/1xbc_ligand.sdf
ADDED
|
@@ -0,0 +1,137 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1xbc_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
62 69 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.0430 3.6690 12.5560 C 0 0 0 0 0
|
| 6 |
+
6.3950 4.7720 11.7760 C 0 0 0 0 0
|
| 7 |
+
5.4350 5.4420 11.0070 C 0 0 0 0 0
|
| 8 |
+
4.0950 5.0400 10.9830 C 0 0 0 0 0
|
| 9 |
+
3.6630 3.9390 11.7300 C 0 0 0 0 0
|
| 10 |
+
2.4570 3.3470 11.9160 N 0 0 0 0 0
|
| 11 |
+
2.5470 2.3070 12.7690 C 0 0 0 0 0
|
| 12 |
+
1.6340 1.4040 13.3240 C 0 0 0 0 0
|
| 13 |
+
0.2450 1.2880 13.0930 N 0 0 0 0 0
|
| 14 |
+
-0.2510 0.2190 13.8730 C 0 0 0 0 0
|
| 15 |
+
-1.5470 -0.2800 13.9900 C 0 0 0 0 0
|
| 16 |
+
-1.7380 -1.3670 14.8540 C 0 0 0 0 0
|
| 17 |
+
-0.6820 -1.9480 15.5800 C 0 0 0 0 0
|
| 18 |
+
0.6320 -1.4730 15.4890 C 0 0 0 0 0
|
| 19 |
+
0.8460 -0.4050 14.6310 C 0 0 0 0 0
|
| 20 |
+
2.0590 0.3580 14.2780 C 0 0 0 0 0
|
| 21 |
+
3.4820 0.2660 14.6600 C 0 0 0 0 0
|
| 22 |
+
4.2400 -0.6050 15.5820 C 0 0 0 0 0
|
| 23 |
+
5.5020 -0.1520 15.6180 N 0 0 0 0 0
|
| 24 |
+
5.8020 0.9420 14.6740 C 0 0 0 0 0
|
| 25 |
+
4.4300 1.2250 14.1040 C 0 0 0 0 0
|
| 26 |
+
3.9800 2.1920 13.2040 C 0 0 0 0 0
|
| 27 |
+
4.7130 3.2710 12.5110 C 0 0 0 0 0
|
| 28 |
+
1.1240 3.8070 11.4150 C 0 0 0 0 0
|
| 29 |
+
0.5130 4.7680 12.4570 C 0 0 0 0 0
|
| 30 |
+
-0.9940 4.5980 12.4890 C 0 0 0 0 0
|
| 31 |
+
-1.3200 3.1870 12.9850 C 0 0 0 0 0
|
| 32 |
+
-0.5530 2.1140 12.1830 C 0 0 0 0 0
|
| 33 |
+
0.2880 2.6620 11.1590 O 0 0 0 0 0
|
| 34 |
+
3.7620 -1.5520 16.1890 O 0 0 0 0 0
|
| 35 |
+
-1.5810 5.6430 13.3080 N 0 3 0 0 0
|
| 36 |
+
-1.4970 7.0250 12.8450 C 0 0 0 0 0
|
| 37 |
+
0.9760 4.5220 13.7920 O 0 0 0 0 0
|
| 38 |
+
1.8980 5.4880 14.2970 C 0 0 0 0 0
|
| 39 |
+
1.2270 4.4960 10.0540 C 0 0 0 0 0
|
| 40 |
+
6.7759 3.1458 13.1702 H 0 0 0 0 0
|
| 41 |
+
7.4293 5.1159 11.7653 H 0 0 0 0 0
|
| 42 |
+
5.7406 6.3013 10.4101 H 0 0 0 0 0
|
| 43 |
+
3.3786 5.5918 10.3744 H 0 0 0 0 0
|
| 44 |
+
-2.3765 0.1563 13.4335 H 0 0 0 0 0
|
| 45 |
+
-2.7414 -1.7773 14.9677 H 0 0 0 0 0
|
| 46 |
+
-0.8935 -2.7943 16.2336 H 0 0 0 0 0
|
| 47 |
+
1.4442 -1.9195 16.0627 H 0 0 0 0 0
|
| 48 |
+
6.2032 -0.5357 16.2516 H 0 0 0 0 0
|
| 49 |
+
6.5444 0.6796 13.9203 H 0 0 0 0 0
|
| 50 |
+
6.2700 1.8084 15.1413 H 0 0 0 0 0
|
| 51 |
+
0.8166 5.7692 12.1511 H 0 0 0 0 0
|
| 52 |
+
-1.4258 4.7011 11.4935 H 0 0 0 0 0
|
| 53 |
+
-2.3888 3.0147 12.8579 H 0 0 0 0 0
|
| 54 |
+
-1.0250 3.1122 14.0316 H 0 0 0 0 0
|
| 55 |
+
-1.3038 1.5060 11.6782 H 0 0 0 0 0
|
| 56 |
+
-1.0546 5.6231 14.1814 H 0 0 0 0 0
|
| 57 |
+
-2.5785 5.4316 13.3335 H 0 0 0 0 0
|
| 58 |
+
-0.4498 7.3090 12.7411 H 0 0 0 0 0
|
| 59 |
+
-1.9966 7.1147 11.8804 H 0 0 0 0 0
|
| 60 |
+
-1.9821 7.6795 13.5691 H 0 0 0 0 0
|
| 61 |
+
2.7812 5.5138 13.6587 H 0 0 0 0 0
|
| 62 |
+
1.4252 6.4701 14.3052 H 0 0 0 0 0
|
| 63 |
+
2.1891 5.2150 15.3113 H 0 0 0 0 0
|
| 64 |
+
0.2323 4.7948 9.7232 H 0 0 0 0 0
|
| 65 |
+
1.8622 5.3775 10.1416 H 0 0 0 0 0
|
| 66 |
+
1.6597 3.8052 9.3303 H 0 0 0 0 0
|
| 67 |
+
1 2 4 0 0 0
|
| 68 |
+
1 23 4 0 0 0
|
| 69 |
+
2 3 4 0 0 0
|
| 70 |
+
3 4 4 0 0 0
|
| 71 |
+
4 5 4 0 0 0
|
| 72 |
+
5 6 4 0 0 0
|
| 73 |
+
5 23 4 0 0 0
|
| 74 |
+
6 7 4 0 0 0
|
| 75 |
+
6 24 1 0 0 0
|
| 76 |
+
7 8 4 0 0 0
|
| 77 |
+
7 22 4 0 0 0
|
| 78 |
+
8 9 4 0 0 0
|
| 79 |
+
8 16 4 0 0 0
|
| 80 |
+
9 10 4 0 0 0
|
| 81 |
+
9 28 1 0 0 0
|
| 82 |
+
10 11 4 0 0 0
|
| 83 |
+
10 15 4 0 0 0
|
| 84 |
+
11 12 4 0 0 0
|
| 85 |
+
12 13 4 0 0 0
|
| 86 |
+
13 14 4 0 0 0
|
| 87 |
+
14 15 4 0 0 0
|
| 88 |
+
15 16 4 0 0 0
|
| 89 |
+
16 17 4 0 0 0
|
| 90 |
+
17 18 1 0 0 0
|
| 91 |
+
17 21 4 0 0 0
|
| 92 |
+
18 19 1 0 0 0
|
| 93 |
+
18 30 2 0 0 0
|
| 94 |
+
19 20 1 0 0 0
|
| 95 |
+
20 21 1 0 0 0
|
| 96 |
+
21 22 4 0 0 0
|
| 97 |
+
22 23 4 0 0 0
|
| 98 |
+
24 25 1 0 0 0
|
| 99 |
+
24 29 1 0 0 0
|
| 100 |
+
24 35 1 0 0 0
|
| 101 |
+
25 26 1 0 0 0
|
| 102 |
+
25 33 1 0 0 0
|
| 103 |
+
26 27 1 0 0 0
|
| 104 |
+
26 31 1 0 0 0
|
| 105 |
+
27 28 1 0 0 0
|
| 106 |
+
28 29 1 0 0 0
|
| 107 |
+
31 32 1 0 0 0
|
| 108 |
+
33 34 1 0 0 0
|
| 109 |
+
1 36 1 0 0 0
|
| 110 |
+
2 37 1 0 0 0
|
| 111 |
+
3 38 1 0 0 0
|
| 112 |
+
4 39 1 0 0 0
|
| 113 |
+
11 40 1 0 0 0
|
| 114 |
+
12 41 1 0 0 0
|
| 115 |
+
13 42 1 0 0 0
|
| 116 |
+
14 43 1 0 0 0
|
| 117 |
+
19 44 1 0 0 0
|
| 118 |
+
20 45 1 0 0 0
|
| 119 |
+
20 46 1 0 0 0
|
| 120 |
+
25 47 1 0 0 0
|
| 121 |
+
26 48 1 0 0 0
|
| 122 |
+
27 49 1 0 0 0
|
| 123 |
+
27 50 1 0 0 0
|
| 124 |
+
28 51 1 0 0 0
|
| 125 |
+
31 52 1 0 0 0
|
| 126 |
+
31 53 1 0 0 0
|
| 127 |
+
32 54 1 0 0 0
|
| 128 |
+
32 55 1 0 0 0
|
| 129 |
+
32 56 1 0 0 0
|
| 130 |
+
34 57 1 0 0 0
|
| 131 |
+
34 58 1 0 0 0
|
| 132 |
+
34 59 1 0 0 0
|
| 133 |
+
35 60 1 0 0 0
|
| 134 |
+
35 61 1 0 0 0
|
| 135 |
+
35 62 1 0 0 0
|
| 136 |
+
M END
|
| 137 |
+
$$$$
|
1xbc/1xbc_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1xbc/1xbc_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1xn2/1xn2_ligand.mol2
ADDED
|
@@ -0,0 +1,388 @@
|
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|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1xn2_ligand
|
| 7 |
+
184 188 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 54.7560 76.4020 62.9760 N.4 1 TRP 0.2388
|
| 14 |
+
2 CA 54.2810 77.2200 61.8300 C.3 1 TRP 0.0691
|
| 15 |
+
3 C 53.4330 76.3290 60.9300 C.2 1 TRP 0.2281
|
| 16 |
+
4 O 52.5960 76.8090 60.1630 O.2 1 TRP -0.3906
|
| 17 |
+
5 CB 55.4770 77.7310 61.0290 C.3 1 TRP 0.0245
|
| 18 |
+
6 CG 55.1000 78.4880 59.7820 C.2 1 TRP -0.0386
|
| 19 |
+
7 CD1 55.7530 78.4610 58.5760 C.2 1 TRP 0.0168
|
| 20 |
+
8 CD2 54.0220 79.4280 59.6320 C.ar 1 TRP -0.0213
|
| 21 |
+
9 NE1 55.1520 79.3260 57.6890 N.pl3 1 TRP -0.2890
|
| 22 |
+
10 CE2 54.0880 79.9330 58.3080 C.ar 1 TRP 0.0603
|
| 23 |
+
11 CE3 53.0090 79.8940 60.4870 C.ar 1 TRP -0.0747
|
| 24 |
+
12 CZ2 53.1760 80.8860 57.8170 C.ar 1 TRP -0.0443
|
| 25 |
+
13 CZ3 52.1000 80.8420 59.9970 C.ar 1 TRP -0.0792
|
| 26 |
+
14 CH2 52.1940 81.3250 58.6740 C.ar 1 TRP -0.0768
|
| 27 |
+
15 N 53.6510 75.0240 61.0530 N.am 1 TRP -0.2598
|
| 28 |
+
16 CA 52.9600 74.0590 60.2190 C.3 1 TRP 0.1353
|
| 29 |
+
17 C 51.4380 74.1090 60.1310 C.2 1 TRP 0.2052
|
| 30 |
+
18 O 50.7010 73.8180 61.0780 O.2 1 TRP -0.3942
|
| 31 |
+
19 CB 53.4200 72.6410 60.5610 C.3 1 TRP 0.0042
|
| 32 |
+
20 CG 52.9980 72.1040 61.8820 C.2 1 TRP -0.0418
|
| 33 |
+
21 CD1 51.8050 71.5050 62.1830 C.2 1 TRP 0.0167
|
| 34 |
+
22 CD2 53.8110 71.9920 63.0530 C.ar 1 TRP -0.0214
|
| 35 |
+
23 NE1 51.8300 71.0130 63.4640 N.pl3 1 TRP -0.2890
|
| 36 |
+
24 CE2 53.0490 71.2980 64.0240 C.ar 1 TRP 0.0603
|
| 37 |
+
25 CE3 55.1130 72.4070 63.3770 C.ar 1 TRP -0.0747
|
| 38 |
+
26 CZ2 53.5480 71.0040 65.3040 C.ar 1 TRP -0.0443
|
| 39 |
+
27 CZ3 55.6110 72.1160 64.6500 C.ar 1 TRP -0.0792
|
| 40 |
+
28 CH2 54.8260 71.4190 65.5970 C.ar 1 TRP -0.0768
|
| 41 |
+
29 N 50.9900 74.4940 58.9440 N.am 1 SER -0.2615
|
| 42 |
+
30 CA 49.5830 74.5820 58.6150 C.3 1 SER 0.1539
|
| 43 |
+
31 C 49.1080 73.1620 58.3380 C.2 1 SER 0.2062
|
| 44 |
+
32 O 49.9080 72.2440 58.2430 O.2 1 SER -0.3943
|
| 45 |
+
33 CB 49.4210 75.4480 57.3570 C.3 1 SER 0.0843
|
| 46 |
+
34 OG 48.2300 75.1420 56.6600 O.3 1 SER -0.3903
|
| 47 |
+
35 N 47.8020 72.9960 58.2040 N.am 1 GLU -0.2636
|
| 48 |
+
36 CA 47.2140 71.7100 57.9020 C.3 1 GLU 0.1325
|
| 49 |
+
37 C 45.8070 71.9710 57.3770 C.2 1 GLU 0.2040
|
| 50 |
+
38 O 45.0570 72.7250 57.9890 O.2 1 GLU -0.3944
|
| 51 |
+
39 CB 47.1370 70.8740 59.1590 C.3 1 GLU -0.0008
|
| 52 |
+
40 CG 46.7470 69.4430 58.9180 C.3 1 GLU 0.0044
|
| 53 |
+
41 CD 46.5790 68.6730 60.2260 C.2 1 GLU 0.0350
|
| 54 |
+
42 OE1 47.4960 68.7700 61.0930 O.co2 1 GLU -0.5690
|
| 55 |
+
43 OE2 45.5360 67.9800 60.3710 O.co2 1 GLU -0.5690
|
| 56 |
+
44 N 45.4450 71.3840 56.2400 N.am 1 VAL -0.2635
|
| 57 |
+
45 CA 44.0940 71.5930 55.7270 C.3 1 VAL 0.1333
|
| 58 |
+
46 C 43.2540 70.3670 56.0040 C.2 1 VAL 0.2043
|
| 59 |
+
47 O 43.7480 69.2470 55.9920 O.2 1 VAL -0.3944
|
| 60 |
+
48 CB 44.0610 71.8790 54.2020 C.3 1 VAL -0.0063
|
| 61 |
+
49 CG1 44.3680 73.3350 53.9470 C.3 1 VAL -0.0584
|
| 62 |
+
50 CG2 45.0630 70.9880 53.4750 C.3 1 VAL -0.0584
|
| 63 |
+
51 N 41.9730 70.5870 56.2800 N.am 1 ASN -0.2616
|
| 64 |
+
52 CA 41.0550 69.4940 56.5500 C.3 1 ASN 0.1474
|
| 65 |
+
53 C 39.7470 69.9730 55.9510 C.2 1 ASN 0.2043
|
| 66 |
+
54 O 38.8090 70.3030 56.6790 O.2 1 ASN -0.3944
|
| 67 |
+
55 CB 40.9230 69.2760 58.0670 C.3 1 ASN 0.0773
|
| 68 |
+
56 CG 42.0870 68.4590 58.6390 C.2 1 ASN 0.1780
|
| 69 |
+
57 OD1 42.1550 67.2520 58.4240 O.2 1 ASN -0.3970
|
| 70 |
+
58 ND2 43.0250 69.1250 59.3210 N.am 1 ASN -0.3007
|
| 71 |
+
59 N 39.6970 70.0170 54.6210 N.am 1 1OL -0.2794
|
| 72 |
+
60 CA 38.5190 70.4880 53.9130 C.3 1 1OL 0.0683
|
| 73 |
+
61 CB 38.9200 71.5880 52.9080 C.3 1 1OL -0.0251
|
| 74 |
+
62 CG 39.6150 72.7830 53.5890 C.3 1 1OL -0.0446
|
| 75 |
+
63 CD1 40.3130 73.6500 52.5440 C.3 1 1OL -0.0626
|
| 76 |
+
64 CD2 38.6020 73.6180 54.3780 C.3 1 1OL -0.0626
|
| 77 |
+
65 C 37.7770 69.3510 53.2330 C.3 1 1OL 0.0804
|
| 78 |
+
66 O 38.5890 68.7550 52.2040 O.3 1 1OL -0.3894
|
| 79 |
+
67 CM 37.4110 68.2910 54.2610 C.3 1 1OL -0.0052
|
| 80 |
+
68 CA 36.1840 67.4730 53.8810 C.3 1 1OL 0.0483
|
| 81 |
+
69 CB 36.2590 66.0920 54.5400 C.3 1 1OL -0.0452
|
| 82 |
+
70 C 34.9290 68.2140 54.3560 C.2 1 1OL 0.1811
|
| 83 |
+
71 O 34.8800 68.6880 55.4850 O.2 1 1OL -0.3966
|
| 84 |
+
72 N 33.9320 68.3330 53.4880 N.am 1 ALA -0.2657
|
| 85 |
+
73 CA 32.6900 68.9910 53.8950 C.3 1 ALA 0.1281
|
| 86 |
+
74 C 31.9690 68.1440 54.9420 C.2 1 ALA 0.2036
|
| 87 |
+
75 O 32.0080 66.9090 54.8840 O.2 1 ALA -0.3944
|
| 88 |
+
76 CB 31.7710 69.2010 52.6820 C.3 1 ALA -0.0244
|
| 89 |
+
77 N 31.3360 68.8070 55.9110 N.am 1 GLU -0.2636
|
| 90 |
+
78 CA 30.5650 68.0970 56.9340 C.3 1 GLU 0.1324
|
| 91 |
+
79 C 29.2090 67.8250 56.2930 C.2 1 GLU 0.2036
|
| 92 |
+
80 O 28.6930 68.6720 55.5600 O.2 1 GLU -0.3944
|
| 93 |
+
81 CB 30.4010 68.9580 58.1890 C.3 1 GLU -0.0008
|
| 94 |
+
82 CG 31.7330 69.4320 58.7730 C.3 1 GLU 0.0044
|
| 95 |
+
83 CD 31.6950 69.6710 60.2850 C.2 1 GLU 0.0350
|
| 96 |
+
84 OE1 30.8930 70.5130 60.7500 O.co2 1 GLU -0.5690
|
| 97 |
+
85 OE2 32.4810 69.0100 61.0090 O.co2 1 GLU -0.5690
|
| 98 |
+
86 N 28.6410 66.6460 56.5390 N.am 1 PHE -0.2677
|
| 99 |
+
87 CA 27.3400 66.2910 55.9550 C.3 1 PHE 0.1039
|
| 100 |
+
88 C 26.4750 65.4220 56.8710 C.2 1 PHE 0.0621
|
| 101 |
+
89 O 25.3460 65.8600 57.1950 O.co2 1 PHE -0.5664
|
| 102 |
+
90 CB 27.5350 65.5490 54.6320 C.3 1 PHE 0.0159
|
| 103 |
+
91 CG 26.2570 65.0020 54.0410 C.ar 1 PHE -0.0392
|
| 104 |
+
92 CD1 25.4330 65.8040 53.2620 C.ar 1 PHE -0.0602
|
| 105 |
+
93 CD2 25.8970 63.6710 54.2400 C.ar 1 PHE -0.0602
|
| 106 |
+
94 CE1 24.2730 65.2890 52.6830 C.ar 1 PHE -0.0686
|
| 107 |
+
95 CE2 24.7390 63.1450 53.6670 C.ar 1 PHE -0.0686
|
| 108 |
+
96 CZ 23.9270 63.9570 52.8840 C.ar 1 PHE -0.0687
|
| 109 |
+
97 OXT 26.9240 64.3030 57.2280 O.co2 1 PHE -0.5664
|
| 110 |
+
98 H1 55.3203 76.9732 63.5854 H 1 TRP 0.2016
|
| 111 |
+
99 H2 55.3070 75.6308 62.6329 H 1 TRP 0.2016
|
| 112 |
+
100 H3 53.9630 76.0472 63.4871 H 1 TRP 0.2016
|
| 113 |
+
101 H4 53.6847 78.0692 62.1951 H 1 TRP 0.1114
|
| 114 |
+
102 H5 56.0923 76.8673 60.7367 H 1 TRP 0.0430
|
| 115 |
+
103 H6 56.0659 78.3991 61.6746 H 1 TRP 0.0430
|
| 116 |
+
104 H7 56.6220 77.8440 58.3521 H 1 TRP 0.0795
|
| 117 |
+
105 H8 55.4525 79.4909 56.7177 H 1 TRP 0.2216
|
| 118 |
+
106 H9 52.9320 79.5280 61.5044 H 1 TRP 0.0540
|
| 119 |
+
107 H10 53.2450 81.2598 56.8018 H 1 TRP 0.0541
|
| 120 |
+
108 H11 51.3123 81.2100 60.6444 H 1 TRP 0.0510
|
| 121 |
+
109 H12 51.4759 82.0585 58.3256 H 1 TRP 0.0530
|
| 122 |
+
110 H13 54.3060 74.6999 61.7357 H 1 TRP 0.1886
|
| 123 |
+
111 H14 53.3097 74.2667 59.1970 H 1 TRP 0.0815
|
| 124 |
+
112 H15 54.5196 72.6310 60.5327 H 1 TRP 0.0397
|
| 125 |
+
113 H16 53.0271 71.9667 59.7858 H 1 TRP 0.0397
|
| 126 |
+
114 H17 50.9573 71.4295 61.5035 H 1 TRP 0.0795
|
| 127 |
+
115 H18 51.0594 70.5118 63.9287 H 1 TRP 0.2216
|
| 128 |
+
116 H19 55.7191 72.9419 62.6547 H 1 TRP 0.0540
|
| 129 |
+
117 H20 52.9486 70.4705 66.0328 H 1 TRP 0.0541
|
| 130 |
+
118 H21 56.6142 72.4294 64.9153 H 1 TRP 0.0510
|
| 131 |
+
119 H22 55.2407 71.2070 66.5758 H 1 TRP 0.0530
|
| 132 |
+
120 H23 51.6580 74.7359 58.2402 H 1 SER 0.1884
|
| 133 |
+
121 H24 49.0157 75.0206 59.4491 H 1 SER 0.0823
|
| 134 |
+
122 H25 50.2786 75.2726 56.6909 H 1 SER 0.0606
|
| 135 |
+
123 H26 49.3979 76.5069 57.6540 H 1 SER 0.0606
|
| 136 |
+
124 H27 48.2448 74.2298 56.3953 H 1 SER 0.2097
|
| 137 |
+
125 H28 47.2009 73.7874 58.3155 H 1 GLU 0.1883
|
| 138 |
+
126 H29 47.8135 71.1862 57.1430 H 1 GLU 0.0801
|
| 139 |
+
127 H30 46.3929 71.3269 59.8307 H 1 GLU 0.0330
|
| 140 |
+
128 H31 48.1243 70.8865 59.6438 H 1 GLU 0.0330
|
| 141 |
+
129 H32 47.5296 68.9571 58.3168 H 1 GLU 0.0433
|
| 142 |
+
130 H33 45.7950 69.4213 58.3673 H 1 GLU 0.0433
|
| 143 |
+
131 H34 46.0910 70.8057 55.7417 H 1 VAL 0.1883
|
| 144 |
+
132 H35 43.6566 72.4553 56.2515 H 1 VAL 0.0802
|
| 145 |
+
133 H36 43.0527 71.6581 53.8218 H 1 VAL 0.0343
|
| 146 |
+
134 H37 44.3430 73.5309 52.8649 H 1 VAL 0.0234
|
| 147 |
+
135 H38 45.3675 73.5733 54.3397 H 1 VAL 0.0234
|
| 148 |
+
136 H39 43.6172 73.9617 54.4505 H 1 VAL 0.0234
|
| 149 |
+
137 H40 44.8248 69.9322 53.6715 H 1 VAL 0.0234
|
| 150 |
+
138 H41 46.0786 71.2080 53.8358 H 1 VAL 0.0234
|
| 151 |
+
139 H42 45.0082 71.1811 52.3935 H 1 VAL 0.0234
|
| 152 |
+
140 H43 41.6329 71.5271 56.3024 H 1 ASN 0.1885
|
| 153 |
+
141 H44 41.3915 68.5635 56.0695 H 1 ASN 0.0826
|
| 154 |
+
142 H45 39.9829 68.7411 58.2674 H 1 ASN 0.0551
|
| 155 |
+
143 H46 40.9003 70.2565 58.5650 H 1 ASN 0.0551
|
| 156 |
+
144 H47 43.8028 68.6330 59.7122 H 1 ASN 0.1814
|
| 157 |
+
145 H48 42.9486 70.1150 59.4398 H 1 ASN 0.1814
|
| 158 |
+
146 H49 40.4928 69.7174 54.0947 H 1 1OL 0.1856
|
| 159 |
+
147 H50 37.8366 70.9350 54.6509 H 1 1OL 0.0582
|
| 160 |
+
148 H51 38.0137 71.9494 52.4000 H 1 1OL 0.0291
|
| 161 |
+
149 H52 39.6079 71.1552 52.1668 H 1 1OL 0.0291
|
| 162 |
+
150 H53 40.3712 72.3969 54.2884 H 1 1OL 0.0296
|
| 163 |
+
151 H54 40.8050 74.4989 53.0413 H 1 1OL 0.0232
|
| 164 |
+
152 H55 39.5707 74.0265 51.8248 H 1 1OL 0.0232
|
| 165 |
+
153 H56 41.0662 73.0494 52.0131 H 1 1OL 0.0232
|
| 166 |
+
154 H57 38.1067 72.9822 55.1267 H 1 1OL 0.0232
|
| 167 |
+
155 H58 37.8488 74.0278 53.6890 H 1 1OL 0.0232
|
| 168 |
+
156 H59 39.1229 74.4435 54.8850 H 1 1OL 0.0232
|
| 169 |
+
157 H60 36.8570 69.7471 52.7785 H 1 1OL 0.0618
|
| 170 |
+
158 H61 38.8066 69.4122 51.5535 H 1 1OL 0.2099
|
| 171 |
+
159 H62 37.2125 68.7907 55.2206 H 1 1OL 0.0318
|
| 172 |
+
160 H63 38.2644 67.6062 54.3738 H 1 1OL 0.0318
|
| 173 |
+
161 H64 36.1466 67.3524 52.7883 H 1 1OL 0.0536
|
| 174 |
+
162 H65 35.3711 65.5048 54.2629 H 1 1OL 0.0257
|
| 175 |
+
163 H66 36.2948 66.2088 55.6332 H 1 1OL 0.0257
|
| 176 |
+
164 H67 37.1649 65.5708 54.1971 H 1 1OL 0.0257
|
| 177 |
+
165 H68 34.0292 67.9744 52.5596 H 1 ALA 0.1883
|
| 178 |
+
166 H69 32.9336 69.9706 54.3320 H 1 ALA 0.0797
|
| 179 |
+
167 H70 30.8436 69.6960 53.0060 H 1 ALA 0.0277
|
| 180 |
+
168 H71 31.5288 68.2267 52.2324 H 1 ALA 0.0277
|
| 181 |
+
169 H72 32.2824 69.8307 51.9391 H 1 ALA 0.0277
|
| 182 |
+
170 H73 31.3887 69.8052 55.9394 H 1 GLU 0.1883
|
| 183 |
+
171 H74 31.0610 67.1525 57.2019 H 1 GLU 0.0801
|
| 184 |
+
172 H75 29.8753 68.3661 58.9528 H 1 GLU 0.0330
|
| 185 |
+
173 H76 29.7985 69.8413 57.9307 H 1 GLU 0.0330
|
| 186 |
+
174 H77 32.0120 70.3748 58.2798 H 1 GLU 0.0433
|
| 187 |
+
175 H78 32.4957 68.6680 58.5618 H 1 GLU 0.0433
|
| 188 |
+
176 H79 29.1083 65.9902 57.1320 H 1 PHE 0.1877
|
| 189 |
+
177 H80 26.7957 67.2264 55.7582 H 1 PHE 0.0749
|
| 190 |
+
178 H81 28.2237 64.7088 54.8047 H 1 PHE 0.0467
|
| 191 |
+
179 H82 27.9810 66.2457 53.9070 H 1 PHE 0.0467
|
| 192 |
+
180 H83 25.6947 66.8437 53.1018 H 1 PHE 0.0557
|
| 193 |
+
181 H84 26.5270 63.0337 54.8500 H 1 PHE 0.0557
|
| 194 |
+
182 H85 23.6410 65.9273 52.0762 H 1 PHE 0.0599
|
| 195 |
+
183 H86 24.4735 62.1070 53.8318 H 1 PHE 0.0599
|
| 196 |
+
184 H87 23.0280 63.5539 52.4320 H 1 PHE 0.0559
|
| 197 |
+
@<TRIPOS>BOND
|
| 198 |
+
1 1 2 1
|
| 199 |
+
2 2 3 1
|
| 200 |
+
3 2 5 1
|
| 201 |
+
4 3 4 2
|
| 202 |
+
5 3 15 am
|
| 203 |
+
6 5 6 1
|
| 204 |
+
7 6 7 2
|
| 205 |
+
8 6 8 1
|
| 206 |
+
9 7 9 1
|
| 207 |
+
10 8 10 ar
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@<TRIPOS>SUBSTRUCTURE
|
| 387 |
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1 TRP 1
|
| 388 |
+
|
1xn2/1xn2_ligand.sdf
ADDED
|
@@ -0,0 +1,380 @@
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| 1 |
+
1xn2_ligand
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| 2 |
+
-I-interpret-
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| 3 |
+
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| 4 |
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| 55 |
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41.9730 70.5870 56.2800 N 0 0 0 0 0
|
| 56 |
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41.0550 69.4940 56.5500 C 0 0 0 0 0
|
| 57 |
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39.7470 69.9730 55.9510 C 0 0 0 0 0
|
| 58 |
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38.8090 70.3030 56.6790 O 0 0 0 0 0
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| 59 |
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40.9230 69.2760 58.0670 C 0 0 0 0 0
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| 60 |
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42.0870 68.4590 58.6390 C 0 0 0 0 0
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| 61 |
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42.1550 67.2520 58.4240 O 0 0 0 0 0
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| 62 |
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43.0250 69.1250 59.3210 N 0 0 0 0 0
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| 63 |
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39.6970 70.0170 54.6210 N 0 0 0 0 0
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| 64 |
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38.5190 70.4880 53.9130 C 0 0 0 0 0
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| 65 |
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38.9200 71.5880 52.9080 C 0 0 0 0 0
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| 66 |
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| 67 |
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| 68 |
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| 120 |
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| 121 |
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| 122 |
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| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 127 |
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| 128 |
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| 129 |
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| 130 |
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| 131 |
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| 132 |
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| 133 |
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| 134 |
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46.1039 70.7942 55.7318 H 0 0 0 0 0
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| 135 |
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| 136 |
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| 137 |
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| 138 |
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| 139 |
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44.3430 73.5279 52.8745 H 0 0 0 0 0
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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| 144 |
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| 145 |
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| 146 |
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| 147 |
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| 174 |
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| 175 |
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| 176 |
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| 177 |
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| 178 |
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| 179 |
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33.0059 68.4246 60.4582 H 0 0 0 0 0
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| 180 |
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| 181 |
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| 182 |
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28.1891 64.6999 54.8305 H 0 0 0 0 0
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| 183 |
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| 184 |
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| 185 |
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|
| 186 |
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23.6375 65.9308 52.0728 H 0 0 0 0 0
|
| 187 |
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24.4720 62.1013 53.8327 H 0 0 0 0 0
|
| 188 |
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23.0230 63.5517 52.4295 H 0 0 0 0 0
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| 189 |
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27.8034 64.1811 56.8629 H 0 0 0 0 0
|
| 190 |
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1 2 1 0 0 0
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| 191 |
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| 192 |
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| 327 |
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49134 1 0 0 0
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| 328 |
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49135 1 0 0 0
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| 329 |
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50136 1 0 0 0
|
| 330 |
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50137 1 0 0 0
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| 331 |
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50138 1 0 0 0
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| 332 |
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| 333 |
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| 334 |
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55141 1 0 0 0
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| 335 |
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55142 1 0 0 0
|
| 336 |
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58143 1 0 0 0
|
| 337 |
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58144 1 0 0 0
|
| 338 |
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59145 1 0 0 0
|
| 339 |
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60146 1 0 0 0
|
| 340 |
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61147 1 0 0 0
|
| 341 |
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61148 1 0 0 0
|
| 342 |
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62149 1 0 0 0
|
| 343 |
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63150 1 0 0 0
|
| 344 |
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63151 1 0 0 0
|
| 345 |
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63152 1 0 0 0
|
| 346 |
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64153 1 0 0 0
|
| 347 |
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64154 1 0 0 0
|
| 348 |
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64155 1 0 0 0
|
| 349 |
+
65156 1 0 0 0
|
| 350 |
+
66157 1 0 0 0
|
| 351 |
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67158 1 0 0 0
|
| 352 |
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67159 1 0 0 0
|
| 353 |
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68160 1 0 0 0
|
| 354 |
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69161 1 0 0 0
|
| 355 |
+
69162 1 0 0 0
|
| 356 |
+
69163 1 0 0 0
|
| 357 |
+
72164 1 0 0 0
|
| 358 |
+
73165 1 0 0 0
|
| 359 |
+
76166 1 0 0 0
|
| 360 |
+
76167 1 0 0 0
|
| 361 |
+
76168 1 0 0 0
|
| 362 |
+
77169 1 0 0 0
|
| 363 |
+
78170 1 0 0 0
|
| 364 |
+
81171 1 0 0 0
|
| 365 |
+
81172 1 0 0 0
|
| 366 |
+
82173 1 0 0 0
|
| 367 |
+
82174 1 0 0 0
|
| 368 |
+
85175 1 0 0 0
|
| 369 |
+
86176 1 0 0 0
|
| 370 |
+
87177 1 0 0 0
|
| 371 |
+
90178 1 0 0 0
|
| 372 |
+
90179 1 0 0 0
|
| 373 |
+
92180 1 0 0 0
|
| 374 |
+
93181 1 0 0 0
|
| 375 |
+
94182 1 0 0 0
|
| 376 |
+
95183 1 0 0 0
|
| 377 |
+
96184 1 0 0 0
|
| 378 |
+
97185 1 0 0 0
|
| 379 |
+
M END
|
| 380 |
+
$$$$
|
1xn2/1xn2_protein_esmfold_aligned_tr_fix.pdb
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|
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1xn2/1xn2_protein_processed_fix.pdb
ADDED
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1ykr/1ykr_ligand.mol2
ADDED
|
@@ -0,0 +1,107 @@
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:55 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ykr_ligand
|
| 7 |
+
44 47 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -1.2410 31.4100 9.7620 C.2 1 628 0.0678
|
| 14 |
+
2 C2 -0.5560 30.3480 9.1260 C.2 1 628 0.0989
|
| 15 |
+
3 N3 0.4010 30.5900 8.2500 N.pl3 1 628 -0.2118
|
| 16 |
+
4 C4 0.7650 31.8510 7.8860 C.2 1 628 0.1314
|
| 17 |
+
5 C5 0.1480 33.0090 8.4460 C.2 1 628 -0.0185
|
| 18 |
+
6 C6 -0.8890 32.7610 9.4030 C.2 1 628 -0.0471
|
| 19 |
+
7 C10 1.0960 29.6550 7.5990 C.2 1 628 0.0695
|
| 20 |
+
8 C11 1.9670 30.4360 6.8060 C.2 1 628 0.0886
|
| 21 |
+
9 N12 1.7880 31.7880 6.9660 N.2 1 628 -0.3189
|
| 22 |
+
10 S1 6.9510 25.4950 7.4530 S.o2 1 628 0.0602
|
| 23 |
+
11 C14 5.7450 26.7150 7.0990 C.ar 1 628 0.0950
|
| 24 |
+
12 C15 5.6520 27.1910 5.7520 C.ar 1 628 -0.0463
|
| 25 |
+
13 C16 4.7040 28.1660 5.4230 C.ar 1 628 -0.0389
|
| 26 |
+
14 C17 3.8370 28.6750 6.4330 C.ar 1 628 0.0549
|
| 27 |
+
15 C18 3.9300 28.1940 7.8030 C.ar 1 628 -0.0389
|
| 28 |
+
16 C19 4.8930 27.2040 8.1400 C.ar 1 628 -0.0463
|
| 29 |
+
17 C23 -2.2950 31.1080 10.7750 C.2 1 628 0.1551
|
| 30 |
+
18 C24 -2.4620 29.6710 11.2620 C.ar 1 628 0.0589
|
| 31 |
+
19 C25 -1.4430 28.9950 12.1060 C.ar 1 628 0.0591
|
| 32 |
+
20 C26 -1.6360 27.6710 12.5460 C.ar 1 628 -0.0421
|
| 33 |
+
21 C27 -2.7880 26.9430 12.1700 C.ar 1 628 -0.0565
|
| 34 |
+
22 C28 -3.7930 27.5370 11.3550 C.ar 1 628 -0.0421
|
| 35 |
+
23 C29 -3.6400 28.8750 10.8850 C.ar 1 628 0.0591
|
| 36 |
+
24 O33 -3.0090 31.9910 11.2560 O.2 1 628 -0.3755
|
| 37 |
+
25 O34 7.5810 25.1800 6.1970 O.2 1 628 -0.1521
|
| 38 |
+
26 N35 2.8940 29.6640 5.9640 N.pl3 1 628 -0.2819
|
| 39 |
+
27 CL2 -0.3020 29.6390 12.5070 Cl 1 628 -0.0647
|
| 40 |
+
28 CL1 -4.6260 29.4180 10.1010 Cl 1 628 -0.0647
|
| 41 |
+
29 N1 6.2290 24.1310 7.9880 N.am 1 628 -0.2623
|
| 42 |
+
30 O1 7.7810 25.9560 8.5380 O.2 1 628 -0.1521
|
| 43 |
+
31 H1 -0.8216 29.3186 9.3621 H 1 628 0.1289
|
| 44 |
+
32 H2 0.4464 34.0176 8.1639 H 1 628 0.0566
|
| 45 |
+
33 H3 -1.4141 33.5976 9.8616 H 1 628 0.0647
|
| 46 |
+
34 H4 1.0134 28.5710 7.6624 H 1 628 0.0632
|
| 47 |
+
35 H5 6.3140 26.7972 4.9893 H 1 628 0.0603
|
| 48 |
+
36 H6 4.6294 28.5322 4.4055 H 1 628 0.0525
|
| 49 |
+
37 H7 3.2672 28.5892 8.5643 H 1 628 0.0525
|
| 50 |
+
38 H8 4.9794 26.8309 9.1541 H 1 628 0.0603
|
| 51 |
+
39 H9 -0.8917 27.2043 13.1810 H 1 628 0.0636
|
| 52 |
+
40 H10 -2.9077 25.9195 12.5065 H 1 628 0.0653
|
| 53 |
+
41 H11 -4.6782 26.9700 11.0905 H 1 628 0.0636
|
| 54 |
+
42 H12 2.8685 29.8446 4.9503 H 1 628 0.2039
|
| 55 |
+
43 H13 6.7829 23.3357 8.2344 H 1 628 0.1633
|
| 56 |
+
44 H14 5.2331 24.0912 8.0692 H 1 628 0.1633
|
| 57 |
+
@<TRIPOS>BOND
|
| 58 |
+
1 2 1 2
|
| 59 |
+
2 6 1 1
|
| 60 |
+
3 1 17 1
|
| 61 |
+
4 3 2 1
|
| 62 |
+
5 4 3 1
|
| 63 |
+
6 7 3 1
|
| 64 |
+
7 4 5 1
|
| 65 |
+
8 9 4 2
|
| 66 |
+
9 5 6 2
|
| 67 |
+
10 8 7 2
|
| 68 |
+
11 8 9 1
|
| 69 |
+
12 26 8 1
|
| 70 |
+
13 11 10 1
|
| 71 |
+
14 10 25 2
|
| 72 |
+
15 10 29 am
|
| 73 |
+
16 10 30 2
|
| 74 |
+
17 12 11 ar
|
| 75 |
+
18 11 16 ar
|
| 76 |
+
19 13 12 ar
|
| 77 |
+
20 14 13 ar
|
| 78 |
+
21 14 15 ar
|
| 79 |
+
22 14 26 1
|
| 80 |
+
23 15 16 ar
|
| 81 |
+
24 17 18 1
|
| 82 |
+
25 17 24 2
|
| 83 |
+
26 18 19 ar
|
| 84 |
+
27 18 23 ar
|
| 85 |
+
28 19 20 ar
|
| 86 |
+
29 19 27 1
|
| 87 |
+
30 20 21 ar
|
| 88 |
+
31 21 22 ar
|
| 89 |
+
32 22 23 ar
|
| 90 |
+
33 23 28 1
|
| 91 |
+
34 2 31 1
|
| 92 |
+
35 5 32 1
|
| 93 |
+
36 6 33 1
|
| 94 |
+
37 7 34 1
|
| 95 |
+
38 12 35 1
|
| 96 |
+
39 13 36 1
|
| 97 |
+
40 15 37 1
|
| 98 |
+
41 16 38 1
|
| 99 |
+
42 20 39 1
|
| 100 |
+
43 21 40 1
|
| 101 |
+
44 22 41 1
|
| 102 |
+
45 26 42 1
|
| 103 |
+
46 29 43 1
|
| 104 |
+
47 29 44 1
|
| 105 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 106 |
+
1 628 1
|
| 107 |
+
|
1ykr/1ykr_ligand.sdf
ADDED
|
@@ -0,0 +1,97 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ykr_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
44 47 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.2410 31.4100 9.7620 C 0 0 0 0 0
|
| 6 |
+
-0.5560 30.3480 9.1260 C 0 0 0 0 0
|
| 7 |
+
0.4010 30.5900 8.2500 N 0 0 0 0 0
|
| 8 |
+
0.7650 31.8510 7.8860 C 0 0 0 0 0
|
| 9 |
+
0.1480 33.0090 8.4460 C 0 0 0 0 0
|
| 10 |
+
-0.8890 32.7610 9.4030 C 0 0 0 0 0
|
| 11 |
+
1.0960 29.6550 7.5990 C 0 0 0 0 0
|
| 12 |
+
1.9670 30.4360 6.8060 C 0 0 0 0 0
|
| 13 |
+
1.7880 31.7880 6.9660 N 0 0 0 0 0
|
| 14 |
+
6.9510 25.4950 7.4530 S 0 0 0 0 0
|
| 15 |
+
5.7450 26.7150 7.0990 C 0 0 0 0 0
|
| 16 |
+
5.6520 27.1910 5.7520 C 0 0 0 0 0
|
| 17 |
+
4.7040 28.1660 5.4230 C 0 0 0 0 0
|
| 18 |
+
3.8370 28.6750 6.4330 C 0 0 0 0 0
|
| 19 |
+
3.9300 28.1940 7.8030 C 0 0 0 0 0
|
| 20 |
+
4.8930 27.2040 8.1400 C 0 0 0 0 0
|
| 21 |
+
-2.2950 31.1080 10.7750 C 0 0 0 0 0
|
| 22 |
+
-2.4620 29.6710 11.2620 C 0 0 0 0 0
|
| 23 |
+
-1.4430 28.9950 12.1060 C 0 0 0 0 0
|
| 24 |
+
-1.6360 27.6710 12.5460 C 0 0 0 0 0
|
| 25 |
+
-2.7880 26.9430 12.1700 C 0 0 0 0 0
|
| 26 |
+
-3.7930 27.5370 11.3550 C 0 0 0 0 0
|
| 27 |
+
-3.6400 28.8750 10.8850 C 0 0 0 0 0
|
| 28 |
+
-3.0090 31.9910 11.2560 O 0 0 0 0 0
|
| 29 |
+
7.5810 25.1800 6.1970 O 0 0 0 0 0
|
| 30 |
+
2.8940 29.6640 5.9640 N 0 0 0 0 0
|
| 31 |
+
-0.3020 29.6390 12.5070 Cl 0 0 0 0 0
|
| 32 |
+
-4.6260 29.4180 10.1010 Cl 0 0 0 0 0
|
| 33 |
+
6.2290 24.1310 7.9880 N 0 0 0 0 0
|
| 34 |
+
7.7810 25.9560 8.5380 O 0 0 0 0 0
|
| 35 |
+
-0.8218 29.3177 9.3623 H 0 0 0 0 0
|
| 36 |
+
0.4466 34.0186 8.1637 H 0 0 0 0 0
|
| 37 |
+
-1.4146 33.5983 9.8621 H 0 0 0 0 0
|
| 38 |
+
1.0133 28.5700 7.6625 H 0 0 0 0 0
|
| 39 |
+
6.3177 26.7950 4.9851 H 0 0 0 0 0
|
| 40 |
+
4.6290 28.5342 4.3998 H 0 0 0 0 0
|
| 41 |
+
3.2635 28.5914 8.5685 H 0 0 0 0 0
|
| 42 |
+
4.9799 26.8289 9.1597 H 0 0 0 0 0
|
| 43 |
+
-0.8876 27.2017 13.1846 H 0 0 0 0 0
|
| 44 |
+
-2.9084 25.9139 12.5083 H 0 0 0 0 0
|
| 45 |
+
-4.6831 26.9669 11.0891 H 0 0 0 0 0
|
| 46 |
+
2.8687 29.8428 4.9601 H 0 0 0 0 0
|
| 47 |
+
6.2870 23.2739 7.4381 H 0 0 0 0 0
|
| 48 |
+
5.7201 24.1364 8.8720 H 0 0 0 0 0
|
| 49 |
+
2 1 4 0 0 0
|
| 50 |
+
6 1 4 0 0 0
|
| 51 |
+
1 17 1 0 0 0
|
| 52 |
+
3 2 4 0 0 0
|
| 53 |
+
4 3 4 0 0 0
|
| 54 |
+
7 3 4 0 0 0
|
| 55 |
+
4 5 4 0 0 0
|
| 56 |
+
9 4 4 0 0 0
|
| 57 |
+
5 6 4 0 0 0
|
| 58 |
+
8 7 4 0 0 0
|
| 59 |
+
8 9 4 0 0 0
|
| 60 |
+
26 8 1 0 0 0
|
| 61 |
+
11 10 1 0 0 0
|
| 62 |
+
10 25 2 0 0 0
|
| 63 |
+
10 29 1 0 0 0
|
| 64 |
+
10 30 2 0 0 0
|
| 65 |
+
12 11 4 0 0 0
|
| 66 |
+
11 16 4 0 0 0
|
| 67 |
+
13 12 4 0 0 0
|
| 68 |
+
14 13 4 0 0 0
|
| 69 |
+
14 15 4 0 0 0
|
| 70 |
+
14 26 1 0 0 0
|
| 71 |
+
15 16 4 0 0 0
|
| 72 |
+
17 18 1 0 0 0
|
| 73 |
+
17 24 2 0 0 0
|
| 74 |
+
18 19 4 0 0 0
|
| 75 |
+
18 23 4 0 0 0
|
| 76 |
+
19 20 4 0 0 0
|
| 77 |
+
19 27 1 0 0 0
|
| 78 |
+
20 21 4 0 0 0
|
| 79 |
+
21 22 4 0 0 0
|
| 80 |
+
22 23 4 0 0 0
|
| 81 |
+
23 28 1 0 0 0
|
| 82 |
+
2 31 1 0 0 0
|
| 83 |
+
5 32 1 0 0 0
|
| 84 |
+
6 33 1 0 0 0
|
| 85 |
+
7 34 1 0 0 0
|
| 86 |
+
12 35 1 0 0 0
|
| 87 |
+
13 36 1 0 0 0
|
| 88 |
+
15 37 1 0 0 0
|
| 89 |
+
16 38 1 0 0 0
|
| 90 |
+
20 39 1 0 0 0
|
| 91 |
+
21 40 1 0 0 0
|
| 92 |
+
22 41 1 0 0 0
|
| 93 |
+
26 42 1 0 0 0
|
| 94 |
+
29 43 1 0 0 0
|
| 95 |
+
29 44 1 0 0 0
|
| 96 |
+
M END
|
| 97 |
+
$$$$
|
1ykr/1ykr_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ykr/1ykr_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2aod/2aod_ligand.mol2
ADDED
|
@@ -0,0 +1,267 @@
|
|
|
|
|
|
|
|
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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 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2aod_ligand
|
| 7 |
+
126 125 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C 23.6900 24.4910 19.8030 C.2 1 2NC 0.1752
|
| 14 |
+
2 O 23.3550 24.9480 20.9000 O.2 1 2NC -0.3972
|
| 15 |
+
3 CH3 24.3740 23.1370 19.6660 C.3 1 2NC 0.0258
|
| 16 |
+
4 N 23.4670 25.1940 18.7010 N.am 1 2NC -0.2635
|
| 17 |
+
5 CA 22.9260 26.5240 18.6150 C.3 1 2NC 0.1566
|
| 18 |
+
6 C 21.5390 26.6160 17.9360 C.2 1 2NC 0.2065
|
| 19 |
+
7 O 20.8480 27.6270 17.9900 O.2 1 2NC -0.3943
|
| 20 |
+
8 CB 23.8890 27.4460 17.8340 C.3 1 2NC 0.0955
|
| 21 |
+
9 OG1 24.1220 26.9880 16.4930 O.3 1 2NC -0.3754
|
| 22 |
+
10 CG2 25.2650 27.4890 18.5050 C.3 1 2NC -0.0343
|
| 23 |
+
11 CD1 24.6460 26.0750 15.5440 C.3 1 2NC 0.0371
|
| 24 |
+
12 N 21.0470 25.5770 17.2940 N.am 1 2NC -0.2634
|
| 25 |
+
13 CA 19.7260 25.5600 16.6670 C.3 1 2NC 0.1334
|
| 26 |
+
14 C 18.8840 24.4780 17.2950 C.2 1 2NC 0.2023
|
| 27 |
+
15 O 18.8860 23.3300 16.8310 O.2 1 2NC -0.3945
|
| 28 |
+
16 CB 19.8430 25.3580 15.1460 C.3 1 2NC -0.0037
|
| 29 |
+
17 CG1 20.8810 26.2700 14.5090 C.3 1 2NC -0.0491
|
| 30 |
+
18 CG2 18.5020 25.4860 14.4760 C.3 1 2NC -0.0582
|
| 31 |
+
19 CD1 20.6860 27.7510 14.6040 C.3 1 2NC -0.0648
|
| 32 |
+
20 N 18.1720 24.8230 18.3390 N.am 1 2NC -0.2769
|
| 33 |
+
21 CA 17.4150 23.8220 19.0930 C.3 1 2NC 0.0817
|
| 34 |
+
22 C 15.9130 23.8710 18.8590 C.3 1 2NC -0.0081
|
| 35 |
+
23 CB 17.7040 23.9740 20.5970 C.3 1 2NC -0.0249
|
| 36 |
+
24 CG 19.1900 24.0820 20.9290 C.3 1 2NC -0.0510
|
| 37 |
+
25 CD 19.9510 22.8410 20.5530 C.3 1 2NC -0.0558
|
| 38 |
+
26 CE 19.3540 21.5400 21.0950 C.3 1 2NC -0.0653
|
| 39 |
+
27 N 15.5820 23.6670 17.4830 N.4 1 2NC 0.2477
|
| 40 |
+
28 CA 14.3430 23.0170 17.0760 C.3 1 2NC 0.0668
|
| 41 |
+
29 C 14.3180 21.5580 17.5440 C.2 1 2NC 0.2268
|
| 42 |
+
30 O 15.2830 20.7940 17.5200 O.2 1 2NC -0.3907
|
| 43 |
+
31 CB 14.1100 23.0340 15.5790 C.3 1 2NC 0.0079
|
| 44 |
+
32 CG 13.0460 22.2360 14.8760 C.3 1 2NC -0.0460
|
| 45 |
+
33 CD 13.5680 21.0860 14.0360 C.3 1 2NC -0.0556
|
| 46 |
+
34 CE 14.5360 21.4330 12.9140 C.3 1 2NC -0.0653
|
| 47 |
+
35 N 13.1460 21.1070 17.9520 N.am 1 2NC -0.2609
|
| 48 |
+
36 CA 13.0210 19.7060 18.3690 C.3 1 2NC 0.1331
|
| 49 |
+
37 C 11.5960 19.2560 18.0150 C.2 1 2NC 0.2040
|
| 50 |
+
38 O 10.5890 19.9200 18.2910 O.2 1 2NC -0.3944
|
| 51 |
+
39 CB 13.3990 19.4790 19.8310 C.3 1 2NC 0.0045
|
| 52 |
+
40 CG 13.2350 18.0900 20.3770 C.3 1 2NC 0.0412
|
| 53 |
+
41 CD 11.8560 17.7810 20.8890 C.2 1 2NC 0.1737
|
| 54 |
+
42 OE1 11.1500 18.7020 21.2310 O.2 1 2NC -0.3973
|
| 55 |
+
43 NE2 11.3750 16.5690 20.8720 N.am 1 2NC -0.3009
|
| 56 |
+
44 N 11.5170 18.0500 17.4710 N.am 1 2NC -0.2637
|
| 57 |
+
45 CA 10.2320 17.4600 17.0810 C.3 1 2NC 0.1307
|
| 58 |
+
46 C 10.1360 16.0780 17.7140 C.2 1 2NC 0.1992
|
| 59 |
+
47 O 11.1010 15.3060 17.6730 O.2 1 2NC -0.3947
|
| 60 |
+
48 CB 10.1140 17.3700 15.5750 C.3 1 2NC -0.0092
|
| 61 |
+
49 CG 10.1780 18.6100 14.7340 C.3 1 2NC -0.0156
|
| 62 |
+
50 CD 9.9060 18.3160 13.2640 C.3 1 2NC 0.0627
|
| 63 |
+
51 NE 8.7370 18.9770 12.6640 N.pl3 1 2NC -0.2723
|
| 64 |
+
52 CZ 8.1570 18.5960 11.5270 C.cat 1 2NC 0.2882
|
| 65 |
+
53 NH1 8.6190 17.5450 10.8390 N.pl3 1 2NC -0.2849
|
| 66 |
+
54 NH2 7.1000 19.1970 10.9830 N.pl3 1 2NC -0.2849
|
| 67 |
+
55 N 8.9390 15.6170 18.3610 N.am 1 2NC -0.2990
|
| 68 |
+
56 H1 24.5790 22.9356 18.6042 H 1 2NC 0.0467
|
| 69 |
+
57 H2 23.7168 22.3518 20.0679 H 1 2NC 0.0467
|
| 70 |
+
58 H3 25.3202 23.1458 20.2268 H 1 2NC 0.0467
|
| 71 |
+
59 H4 23.7004 24.7512 17.8353 H 1 2NC 0.1883
|
| 72 |
+
60 H5 22.8257 26.9048 19.6421 H 1 2NC 0.0826
|
| 73 |
+
61 H6 23.4568 28.4571 17.8056 H 1 2NC 0.0642
|
| 74 |
+
62 H7 25.9318 28.1503 17.9321 H 1 2NC 0.0257
|
| 75 |
+
63 H8 25.6907 26.4751 18.5341 H 1 2NC 0.0257
|
| 76 |
+
64 H9 25.1610 27.8726 19.5307 H 1 2NC 0.0257
|
| 77 |
+
65 H10 24.4005 26.4201 14.5288 H 1 2NC 0.0524
|
| 78 |
+
66 H11 24.2056 25.0807 15.7097 H 1 2NC 0.0524
|
| 79 |
+
67 H12 25.7386 26.0156 15.6568 H 1 2NC 0.0524
|
| 80 |
+
68 H13 21.6090 24.7522 17.2316 H 1 2NC 0.1883
|
| 81 |
+
69 H14 19.2401 26.5300 16.8488 H 1 2NC 0.0802
|
| 82 |
+
70 H15 20.1868 24.3254 14.9863 H 1 2NC 0.0345
|
| 83 |
+
71 H16 20.9235 26.0162 13.4395 H 1 2NC 0.0267
|
| 84 |
+
72 H17 21.8482 26.0392 14.9793 H 1 2NC 0.0267
|
| 85 |
+
73 H18 17.7823 24.8127 14.9645 H 1 2NC 0.0235
|
| 86 |
+
74 H19 18.5953 25.2148 13.4141 H 1 2NC 0.0235
|
| 87 |
+
75 H20 18.1479 26.5241 14.5596 H 1 2NC 0.0235
|
| 88 |
+
76 H21 21.5170 28.2635 14.0973 H 1 2NC 0.0230
|
| 89 |
+
77 H22 20.6613 28.0505 15.6621 H 1 2NC 0.0230
|
| 90 |
+
78 H23 19.7365 28.0275 14.1223 H 1 2NC 0.0230
|
| 91 |
+
79 H24 18.1452 25.7811 18.6243 H 1 2NC 0.1857
|
| 92 |
+
80 H25 17.7676 22.8311 18.7709 H 1 2NC 0.0609
|
| 93 |
+
81 H26 15.5357 24.8552 19.1736 H 1 2NC 0.0837
|
| 94 |
+
82 H27 15.4333 23.0850 19.4607 H 1 2NC 0.0837
|
| 95 |
+
83 H28 17.2944 23.0970 21.1196 H 1 2NC 0.0289
|
| 96 |
+
84 H29 17.2009 24.8835 20.9570 H 1 2NC 0.0289
|
| 97 |
+
85 H30 19.2994 24.2498 22.0106 H 1 2NC 0.0266
|
| 98 |
+
86 H31 19.6137 24.9363 20.3807 H 1 2NC 0.0266
|
| 99 |
+
87 H32 20.9760 22.9361 20.9408 H 1 2NC 0.0263
|
| 100 |
+
88 H33 19.9789 22.7747 19.4554 H 1 2NC 0.0263
|
| 101 |
+
89 H34 19.9730 20.6900 20.7719 H 1 2NC 0.0230
|
| 102 |
+
90 H35 18.3315 21.4168 20.7086 H 1 2NC 0.0230
|
| 103 |
+
91 H36 19.3286 21.5781 22.1940 H 1 2NC 0.0230
|
| 104 |
+
92 H37 16.3309 23.1179 17.0908 H 1 2NC 0.2036
|
| 105 |
+
93 H38 15.5754 24.5800 17.0558 H 1 2NC 0.2036
|
| 106 |
+
94 H39 13.5127 23.5552 17.5565 H 1 2NC 0.1099
|
| 107 |
+
95 H40 15.0626 22.7204 15.1272 H 1 2NC 0.0346
|
| 108 |
+
96 H41 13.9106 24.0848 15.3220 H 1 2NC 0.0346
|
| 109 |
+
97 H42 12.4872 22.9161 14.2164 H 1 2NC 0.0269
|
| 110 |
+
98 H43 12.3675 21.8238 15.6374 H 1 2NC 0.0269
|
| 111 |
+
99 H44 12.6998 20.5858 13.5822 H 1 2NC 0.0263
|
| 112 |
+
100 H45 14.0814 20.3872 14.7127 H 1 2NC 0.0263
|
| 113 |
+
101 H46 14.8335 20.5133 12.3889 H 1 2NC 0.0230
|
| 114 |
+
102 H47 15.4279 21.9188 13.3364 H 1 2NC 0.0230
|
| 115 |
+
103 H48 14.0463 22.1175 12.2058 H 1 2NC 0.0230
|
| 116 |
+
104 H49 12.3518 21.7141 17.9765 H 1 2NC 0.1885
|
| 117 |
+
105 H50 13.7215 19.1089 17.7667 H 1 2NC 0.0801
|
| 118 |
+
106 H51 12.7762 20.1495 20.4413 H 1 2NC 0.0337
|
| 119 |
+
107 H52 14.4573 19.7562 19.9456 H 1 2NC 0.0337
|
| 120 |
+
108 H53 13.9464 17.9603 21.2059 H 1 2NC 0.0504
|
| 121 |
+
109 H54 13.4720 17.3753 19.5751 H 1 2NC 0.0504
|
| 122 |
+
110 H55 10.4541 16.3916 21.2191 H 1 2NC 0.1814
|
| 123 |
+
111 H56 11.9271 15.8170 20.5119 H 1 2NC 0.1814
|
| 124 |
+
112 H57 12.3568 17.5278 17.3223 H 1 2NC 0.1883
|
| 125 |
+
113 H58 9.4144 18.0901 17.4610 H 1 2NC 0.0800
|
| 126 |
+
114 H59 9.1456 16.8937 15.3620 H 1 2NC 0.0313
|
| 127 |
+
115 H60 10.9283 16.7142 15.2331 H 1 2NC 0.0313
|
| 128 |
+
116 H61 11.1809 19.0520 14.8283 H 1 2NC 0.0301
|
| 129 |
+
117 H62 9.4262 19.3256 15.0982 H 1 2NC 0.0301
|
| 130 |
+
118 H63 9.7638 17.2300 13.1619 H 1 2NC 0.0689
|
| 131 |
+
119 H64 10.7936 18.6250 12.6924 H 1 2NC 0.0689
|
| 132 |
+
120 H65 8.3399 19.7898 13.1565 H 1 2NC 0.2642
|
| 133 |
+
121 H66 8.1602 17.2620 9.9613 H 1 2NC 0.2615
|
| 134 |
+
122 H67 9.4333 17.0191 11.1872 H 1 2NC 0.2615
|
| 135 |
+
123 H68 6.6783 20.0152 11.4452 H 1 2NC 0.2615
|
| 136 |
+
124 H69 6.7044 18.8435 10.1001 H 1 2NC 0.2615
|
| 137 |
+
125 H70 8.9100 14.7034 18.7666 H 1 2NC 0.1815
|
| 138 |
+
126 H71 8.1348 16.2097 18.4058 H 1 2NC 0.1815
|
| 139 |
+
@<TRIPOS>BOND
|
| 140 |
+
1 1 2 2
|
| 141 |
+
2 1 3 1
|
| 142 |
+
3 1 4 am
|
| 143 |
+
4 4 5 1
|
| 144 |
+
5 5 6 1
|
| 145 |
+
6 5 8 1
|
| 146 |
+
7 6 7 2
|
| 147 |
+
8 6 12 am
|
| 148 |
+
9 8 9 1
|
| 149 |
+
10 8 10 1
|
| 150 |
+
11 9 11 1
|
| 151 |
+
12 12 13 1
|
| 152 |
+
13 13 14 1
|
| 153 |
+
14 13 16 1
|
| 154 |
+
15 14 15 2
|
| 155 |
+
16 14 20 am
|
| 156 |
+
17 16 17 1
|
| 157 |
+
18 16 18 1
|
| 158 |
+
19 17 19 1
|
| 159 |
+
20 20 21 1
|
| 160 |
+
21 21 22 1
|
| 161 |
+
22 21 23 1
|
| 162 |
+
23 22 27 1
|
| 163 |
+
24 23 24 1
|
| 164 |
+
25 24 25 1
|
| 165 |
+
26 25 26 1
|
| 166 |
+
27 27 28 1
|
| 167 |
+
28 28 29 1
|
| 168 |
+
29 28 31 1
|
| 169 |
+
30 29 30 2
|
| 170 |
+
31 29 35 am
|
| 171 |
+
32 31 32 1
|
| 172 |
+
33 32 33 1
|
| 173 |
+
34 33 34 1
|
| 174 |
+
35 35 36 1
|
| 175 |
+
36 36 37 1
|
| 176 |
+
37 36 39 1
|
| 177 |
+
38 37 38 2
|
| 178 |
+
39 37 44 am
|
| 179 |
+
40 39 40 1
|
| 180 |
+
41 40 41 1
|
| 181 |
+
42 41 42 2
|
| 182 |
+
43 41 43 am
|
| 183 |
+
44 44 45 1
|
| 184 |
+
45 45 46 1
|
| 185 |
+
46 45 48 1
|
| 186 |
+
47 46 47 2
|
| 187 |
+
48 46 55 am
|
| 188 |
+
49 48 49 1
|
| 189 |
+
50 49 50 1
|
| 190 |
+
51 50 51 1
|
| 191 |
+
52 51 52 ar
|
| 192 |
+
53 52 53 ar
|
| 193 |
+
54 52 54 ar
|
| 194 |
+
55 3 56 1
|
| 195 |
+
56 3 57 1
|
| 196 |
+
57 3 58 1
|
| 197 |
+
58 4 59 1
|
| 198 |
+
59 5 60 1
|
| 199 |
+
60 8 61 1
|
| 200 |
+
61 10 62 1
|
| 201 |
+
62 10 63 1
|
| 202 |
+
63 10 64 1
|
| 203 |
+
64 11 65 1
|
| 204 |
+
65 11 66 1
|
| 205 |
+
66 11 67 1
|
| 206 |
+
67 12 68 1
|
| 207 |
+
68 13 69 1
|
| 208 |
+
69 16 70 1
|
| 209 |
+
70 17 71 1
|
| 210 |
+
71 17 72 1
|
| 211 |
+
72 18 73 1
|
| 212 |
+
73 18 74 1
|
| 213 |
+
74 18 75 1
|
| 214 |
+
75 19 76 1
|
| 215 |
+
76 19 77 1
|
| 216 |
+
77 19 78 1
|
| 217 |
+
78 20 79 1
|
| 218 |
+
79 21 80 1
|
| 219 |
+
80 22 81 1
|
| 220 |
+
81 22 82 1
|
| 221 |
+
82 23 83 1
|
| 222 |
+
83 23 84 1
|
| 223 |
+
84 24 85 1
|
| 224 |
+
85 24 86 1
|
| 225 |
+
86 25 87 1
|
| 226 |
+
87 25 88 1
|
| 227 |
+
88 26 89 1
|
| 228 |
+
89 26 90 1
|
| 229 |
+
90 26 91 1
|
| 230 |
+
91 27 92 1
|
| 231 |
+
92 27 93 1
|
| 232 |
+
93 28 94 1
|
| 233 |
+
94 31 95 1
|
| 234 |
+
95 31 96 1
|
| 235 |
+
96 32 97 1
|
| 236 |
+
97 32 98 1
|
| 237 |
+
98 33 99 1
|
| 238 |
+
99 33 100 1
|
| 239 |
+
100 34 101 1
|
| 240 |
+
101 34 102 1
|
| 241 |
+
102 34 103 1
|
| 242 |
+
103 35 104 1
|
| 243 |
+
104 36 105 1
|
| 244 |
+
105 39 106 1
|
| 245 |
+
106 39 107 1
|
| 246 |
+
107 40 108 1
|
| 247 |
+
108 40 109 1
|
| 248 |
+
109 43 110 1
|
| 249 |
+
110 43 111 1
|
| 250 |
+
111 44 112 1
|
| 251 |
+
112 45 113 1
|
| 252 |
+
113 48 114 1
|
| 253 |
+
114 48 115 1
|
| 254 |
+
115 49 116 1
|
| 255 |
+
116 49 117 1
|
| 256 |
+
117 50 118 1
|
| 257 |
+
118 50 119 1
|
| 258 |
+
119 51 120 1
|
| 259 |
+
120 53 121 1
|
| 260 |
+
121 53 122 1
|
| 261 |
+
122 54 123 1
|
| 262 |
+
123 54 124 1
|
| 263 |
+
124 55 125 1
|
| 264 |
+
125 55 126 1
|
| 265 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 266 |
+
1 2NC 1
|
| 267 |
+
|
2aod/2aod_ligand.sdf
ADDED
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| 1 |
+
2aod_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
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125124 0 0 0 0 0 0 0 0999 V2000
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34101 1 0 0 0
|
| 230 |
+
34102 1 0 0 0
|
| 231 |
+
34103 1 0 0 0
|
| 232 |
+
35104 1 0 0 0
|
| 233 |
+
36105 1 0 0 0
|
| 234 |
+
39106 1 0 0 0
|
| 235 |
+
39107 1 0 0 0
|
| 236 |
+
40108 1 0 0 0
|
| 237 |
+
40109 1 0 0 0
|
| 238 |
+
43110 1 0 0 0
|
| 239 |
+
43111 1 0 0 0
|
| 240 |
+
44112 1 0 0 0
|
| 241 |
+
45113 1 0 0 0
|
| 242 |
+
48114 1 0 0 0
|
| 243 |
+
48115 1 0 0 0
|
| 244 |
+
49116 1 0 0 0
|
| 245 |
+
49117 1 0 0 0
|
| 246 |
+
50118 1 0 0 0
|
| 247 |
+
50119 1 0 0 0
|
| 248 |
+
51120 1 0 0 0
|
| 249 |
+
53121 1 0 0 0
|
| 250 |
+
53122 1 0 0 0
|
| 251 |
+
54123 1 0 0 0
|
| 252 |
+
55124 1 0 0 0
|
| 253 |
+
55125 1 0 0 0
|
| 254 |
+
M END
|
| 255 |
+
$$$$
|
2aod/2aod_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2aod/2aod_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2cgu/2cgu_ligand.mol2
ADDED
|
@@ -0,0 +1,90 @@
|
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|
|
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|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2cgu_ligand
|
| 7 |
+
36 38 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O24 -3.3680 -1.9540 21.9200 O.co2 1 3A3 -0.5662
|
| 14 |
+
2 C11 -3.3780 -3.1910 21.6220 C.2 1 3A3 0.0653
|
| 15 |
+
3 O14 -4.4110 -3.9000 21.4150 O.co2 1 3A3 -0.5662
|
| 16 |
+
4 C19 -2.0060 -3.8760 21.4890 C.3 1 3A3 0.1222
|
| 17 |
+
5 O17 -1.0300 -2.8420 21.0860 O.3 1 3A3 -0.3054
|
| 18 |
+
6 C15 0.0240 -3.3490 20.3630 C.ar 1 3A3 0.0900
|
| 19 |
+
7 C10 1.2810 -2.7170 20.4040 C.ar 1 3A3 -0.0312
|
| 20 |
+
8 C22 -0.1650 -4.5070 19.5810 C.ar 1 3A3 -0.0360
|
| 21 |
+
9 C8 0.8690 -5.0540 18.8410 C.ar 1 3A3 -0.0696
|
| 22 |
+
10 C4 2.1080 -4.4510 18.9040 C.ar 1 3A3 -0.0393
|
| 23 |
+
11 C3 2.3180 -3.2910 19.6700 C.ar 1 3A3 -0.0153
|
| 24 |
+
12 C1 3.6440 -2.9340 19.4740 C.2 1 3A3 0.0925
|
| 25 |
+
13 N6 4.2350 -1.8370 19.9770 N.2 1 3A3 -0.1084
|
| 26 |
+
14 O23 5.5570 -1.5710 19.6830 O.3 1 3A3 -0.2211
|
| 27 |
+
15 C2 4.2430 -3.8460 18.6050 C.ar 1 3A3 -0.0153
|
| 28 |
+
16 C9 5.5150 -3.9250 18.0640 C.ar 1 3A3 -0.0312
|
| 29 |
+
17 C5 3.2800 -4.7880 18.2540 C.ar 1 3A3 -0.0393
|
| 30 |
+
18 C7 3.5780 -5.8390 17.3750 C.ar 1 3A3 -0.0696
|
| 31 |
+
19 C21 4.8720 -5.9330 16.8480 C.ar 1 3A3 -0.0360
|
| 32 |
+
20 C16 5.8300 -4.9620 17.1920 C.ar 1 3A3 0.0900
|
| 33 |
+
21 O18 7.1020 -4.9720 16.7000 O.3 1 3A3 -0.3054
|
| 34 |
+
22 C20 7.3670 -5.9790 15.8070 C.3 1 3A3 0.1222
|
| 35 |
+
23 C12 8.7820 -6.0440 15.1760 C.2 1 3A3 0.0653
|
| 36 |
+
24 O25 9.6300 -5.1360 15.5110 O.co2 1 3A3 -0.5662
|
| 37 |
+
25 O13 8.9700 -7.0130 14.3740 O.co2 1 3A3 -0.5662
|
| 38 |
+
26 H1 -2.0532 -4.6659 20.7249 H 1 3A3 0.0784
|
| 39 |
+
27 H2 -1.7107 -4.3156 22.4531 H 1 3A3 0.0784
|
| 40 |
+
28 H3 1.4372 -1.8158 20.9858 H 1 3A3 0.0526
|
| 41 |
+
29 H4 -1.1407 -4.9788 19.5589 H 1 3A3 0.0524
|
| 42 |
+
30 H5 0.7092 -5.9335 18.2278 H 1 3A3 0.0580
|
| 43 |
+
31 H6 5.8199 -0.7656 20.1127 H 1 3A3 0.3010
|
| 44 |
+
32 H7 6.2621 -3.1821 18.3188 H 1 3A3 0.0526
|
| 45 |
+
33 H8 2.8198 -6.5662 17.1080 H 1 3A3 0.0580
|
| 46 |
+
34 H9 5.1331 -6.7466 16.1810 H 1 3A3 0.0524
|
| 47 |
+
35 H10 6.6460 -5.8817 14.9820 H 1 3A3 0.0784
|
| 48 |
+
36 H11 7.1990 -6.9318 16.3303 H 1 3A3 0.0784
|
| 49 |
+
@<TRIPOS>BOND
|
| 50 |
+
1 1 2 ar
|
| 51 |
+
2 2 3 ar
|
| 52 |
+
3 2 4 1
|
| 53 |
+
4 4 5 1
|
| 54 |
+
5 5 6 1
|
| 55 |
+
6 6 7 ar
|
| 56 |
+
7 6 8 ar
|
| 57 |
+
8 7 11 ar
|
| 58 |
+
9 8 9 ar
|
| 59 |
+
10 9 10 ar
|
| 60 |
+
11 10 11 ar
|
| 61 |
+
12 10 17 1
|
| 62 |
+
13 11 12 1
|
| 63 |
+
14 12 13 2
|
| 64 |
+
15 12 15 1
|
| 65 |
+
16 13 14 1
|
| 66 |
+
17 15 16 ar
|
| 67 |
+
18 15 17 ar
|
| 68 |
+
19 16 20 ar
|
| 69 |
+
20 17 18 ar
|
| 70 |
+
21 18 19 ar
|
| 71 |
+
22 19 20 ar
|
| 72 |
+
23 20 21 1
|
| 73 |
+
24 21 22 1
|
| 74 |
+
25 22 23 1
|
| 75 |
+
26 23 24 ar
|
| 76 |
+
27 23 25 ar
|
| 77 |
+
28 4 26 1
|
| 78 |
+
29 4 27 1
|
| 79 |
+
30 7 28 1
|
| 80 |
+
31 8 29 1
|
| 81 |
+
32 9 30 1
|
| 82 |
+
33 14 31 1
|
| 83 |
+
34 16 32 1
|
| 84 |
+
35 18 33 1
|
| 85 |
+
36 19 34 1
|
| 86 |
+
37 22 35 1
|
| 87 |
+
38 22 36 1
|
| 88 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 89 |
+
1 3A3 1
|
| 90 |
+
|
2cgu/2cgu_ligand.sdf
ADDED
|
@@ -0,0 +1,84 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2cgu_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
38 40 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-3.3680 -1.9540 21.9200 O 0 0 0 0 0
|
| 6 |
+
-3.3780 -3.1910 21.6220 C 0 0 0 0 0
|
| 7 |
+
-4.4110 -3.9000 21.4150 O 0 0 0 0 0
|
| 8 |
+
-2.0060 -3.8760 21.4890 C 0 0 0 0 0
|
| 9 |
+
-1.0300 -2.8420 21.0860 O 0 0 0 0 0
|
| 10 |
+
0.0240 -3.3490 20.3630 C 0 0 0 0 0
|
| 11 |
+
1.2810 -2.7170 20.4040 C 0 0 0 0 0
|
| 12 |
+
-0.1650 -4.5070 19.5810 C 0 0 0 0 0
|
| 13 |
+
0.8690 -5.0540 18.8410 C 0 0 0 0 0
|
| 14 |
+
2.1080 -4.4510 18.9040 C 0 0 0 0 0
|
| 15 |
+
2.3180 -3.2910 19.6700 C 0 0 0 0 0
|
| 16 |
+
3.6440 -2.9340 19.4740 C 0 0 0 0 0
|
| 17 |
+
4.2350 -1.8370 19.9770 N 0 0 0 0 0
|
| 18 |
+
5.5570 -1.5710 19.6830 O 0 0 0 0 0
|
| 19 |
+
4.2430 -3.8460 18.6050 C 0 0 0 0 0
|
| 20 |
+
5.5150 -3.9250 18.0640 C 0 0 0 0 0
|
| 21 |
+
3.2800 -4.7880 18.2540 C 0 0 0 0 0
|
| 22 |
+
3.5780 -5.8390 17.3750 C 0 0 0 0 0
|
| 23 |
+
4.8720 -5.9330 16.8480 C 0 0 0 0 0
|
| 24 |
+
5.8300 -4.9620 17.1920 C 0 0 0 0 0
|
| 25 |
+
7.1020 -4.9720 16.7000 O 0 0 0 0 0
|
| 26 |
+
7.3670 -5.9790 15.8070 C 0 0 0 0 0
|
| 27 |
+
8.7820 -6.0440 15.1760 C 0 0 0 0 0
|
| 28 |
+
9.6300 -5.1360 15.5110 O 0 0 0 0 0
|
| 29 |
+
8.9700 -7.0130 14.3740 O 0 0 0 0 0
|
| 30 |
+
-2.4606 -1.6582 22.0232 H 0 0 0 0 0
|
| 31 |
+
-2.0477 -4.6713 20.7448 H 0 0 0 0 0
|
| 32 |
+
-1.7126 -4.3284 22.4363 H 0 0 0 0 0
|
| 33 |
+
1.4381 -1.8108 20.9890 H 0 0 0 0 0
|
| 34 |
+
-1.1461 -4.9814 19.5587 H 0 0 0 0 0
|
| 35 |
+
0.7083 -5.9384 18.2244 H 0 0 0 0 0
|
| 36 |
+
5.8227 -0.7571 20.1172 H 0 0 0 0 0
|
| 37 |
+
6.2662 -3.1779 18.3202 H 0 0 0 0 0
|
| 38 |
+
2.8156 -6.5703 17.1065 H 0 0 0 0 0
|
| 39 |
+
5.1345 -6.7511 16.1773 H 0 0 0 0 0
|
| 40 |
+
6.6871 -5.8096 14.9721 H 0 0 0 0 0
|
| 41 |
+
7.2629 -6.9029 16.3759 H 0 0 0 0 0
|
| 42 |
+
9.2194 -4.5298 16.1319 H 0 0 0 0 0
|
| 43 |
+
1 2 1 0 0 0
|
| 44 |
+
2 3 2 0 0 0
|
| 45 |
+
2 4 1 0 0 0
|
| 46 |
+
4 5 1 0 0 0
|
| 47 |
+
5 6 1 0 0 0
|
| 48 |
+
6 7 4 0 0 0
|
| 49 |
+
6 8 4 0 0 0
|
| 50 |
+
7 11 4 0 0 0
|
| 51 |
+
8 9 4 0 0 0
|
| 52 |
+
9 10 4 0 0 0
|
| 53 |
+
10 11 4 0 0 0
|
| 54 |
+
10 17 1 0 0 0
|
| 55 |
+
11 12 1 0 0 0
|
| 56 |
+
12 13 2 0 0 0
|
| 57 |
+
12 15 1 0 0 0
|
| 58 |
+
13 14 1 0 0 0
|
| 59 |
+
15 16 4 0 0 0
|
| 60 |
+
15 17 4 0 0 0
|
| 61 |
+
16 20 4 0 0 0
|
| 62 |
+
17 18 4 0 0 0
|
| 63 |
+
18 19 4 0 0 0
|
| 64 |
+
19 20 4 0 0 0
|
| 65 |
+
20 21 1 0 0 0
|
| 66 |
+
21 22 1 0 0 0
|
| 67 |
+
22 23 1 0 0 0
|
| 68 |
+
23 24 1 0 0 0
|
| 69 |
+
23 25 2 0 0 0
|
| 70 |
+
1 26 1 0 0 0
|
| 71 |
+
4 27 1 0 0 0
|
| 72 |
+
4 28 1 0 0 0
|
| 73 |
+
7 29 1 0 0 0
|
| 74 |
+
8 30 1 0 0 0
|
| 75 |
+
9 31 1 0 0 0
|
| 76 |
+
14 32 1 0 0 0
|
| 77 |
+
16 33 1 0 0 0
|
| 78 |
+
18 34 1 0 0 0
|
| 79 |
+
19 35 1 0 0 0
|
| 80 |
+
22 36 1 0 0 0
|
| 81 |
+
22 37 1 0 0 0
|
| 82 |
+
24 38 1 0 0 0
|
| 83 |
+
M END
|
| 84 |
+
$$$$
|