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THU-ATOM
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PDBbind

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linbc20 commited on
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1 Parent(s): 755143d

Add batch 21

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  1. 1cyn/1cyn_ligand.mol2 +408 -0
  2. 1cyn/1cyn_ligand.sdf +398 -0
  3. 1cyn/1cyn_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1cyn/1cyn_protein_processed_fix.pdb +0 -0
  5. 1o34/1o34_ligand.mol2 +80 -0
  6. 1o34/1o34_ligand.sdf +66 -0
  7. 1o34/1o34_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1o34/1o34_protein_processed_fix.pdb +0 -0
  9. 1q54/1q54_ligand.mol2 +67 -0
  10. 1q54/1q54_ligand.sdf +63 -0
  11. 1q54/1q54_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1q54/1q54_protein_processed_fix.pdb +0 -0
  13. 1q6j/1q6j_ligand.mol2 +150 -0
  14. 1q6j/1q6j_ligand.sdf +148 -0
  15. 1q6j/1q6j_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1q6j/1q6j_protein_processed_fix.pdb +0 -0
  17. 1vwl/1vwl_ligand.mol2 +284 -0
  18. 1vwl/1vwl_ligand.sdf +272 -0
  19. 1vwl/1vwl_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1vwl/1vwl_protein_processed_fix.pdb +0 -0
  21. 2c9d/2c9d_ligand.mol2 +131 -0
  22. 2c9d/2c9d_ligand.sdf +125 -0
  23. 2c9d/2c9d_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 2c9d/2c9d_protein_processed_fix.pdb +0 -0
  25. 2e5y/2e5y_ligand.mol2 +104 -0
  26. 2e5y/2e5y_ligand.sdf +102 -0
  27. 2e5y/2e5y_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 2e5y/2e5y_protein_processed_fix.pdb +0 -0
  29. 2f6t/2f6t_ligand.mol2 +113 -0
  30. 2f6t/2f6t_ligand.sdf +105 -0
  31. 2f6t/2f6t_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 2f6t/2f6t_protein_processed_fix.pdb +0 -0
  33. 2kff/2kff_ligand.mol2 +403 -0
  34. 2kff/2kff_ligand.sdf +397 -0
  35. 2kff/2kff_protein_esmfold_aligned_tr_fix.pdb +825 -0
  36. 2kff/2kff_protein_processed_fix.pdb +0 -0
  37. 2oxd/2oxd_ligand.mol2 +49 -0
  38. 2oxd/2oxd_ligand.sdf +39 -0
  39. 2oxd/2oxd_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 2oxd/2oxd_protein_processed_fix.pdb +0 -0
  41. 2vmc/2vmc_ligand.mol2 +76 -0
  42. 2vmc/2vmc_ligand.sdf +66 -0
  43. 2vmc/2vmc_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 2vmc/2vmc_protein_processed_fix.pdb +0 -0
  45. 2ybt/2ybt_ligand.mol2 +117 -0
  46. 2ybt/2ybt_ligand.sdf +107 -0
  47. 2ybt/2ybt_protein_esmfold_aligned_tr_fix.pdb +0 -0
  48. 2ybt/2ybt_protein_processed_fix.pdb +0 -0
  49. 3bm8/3bm8_ligand.mol2 +60 -0
  50. 3bm8/3bm8_ligand.sdf +50 -0
1cyn/1cyn_ligand.mol2 ADDED
@@ -0,0 +1,408 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1cyn_ligand
7
+ 196 196 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 17.7810 21.9410 36.8890 N.am 1 BMT -0.2503
14
+ 2 CN 17.9180 23.2950 37.5310 C.3 1 BMT 0.0255
15
+ 3 CA 18.3340 21.6680 35.5530 C.3 1 BMT 0.1594
16
+ 4 C 19.8550 21.8280 35.4030 C.2 1 BMT 0.2067
17
+ 5 O 20.6020 22.2520 36.3140 O.2 1 BMT -0.3943
18
+ 6 CB 17.6100 22.5300 34.4770 C.3 1 BMT 0.0994
19
+ 7 OG1 18.0560 23.8860 34.6240 O.3 1 BMT -0.3867
20
+ 8 CG2 16.0570 22.4840 34.6490 C.3 1 BMT -0.0069
21
+ 9 CD1 15.5880 21.0390 34.5130 C.3 1 BMT -0.0583
22
+ 10 CD2 15.3500 23.3780 33.6200 C.3 1 BMT -0.0313
23
+ 11 CE 15.5480 22.9180 32.1720 C.2 1 BMT -0.0986
24
+ 12 CZ 15.7520 23.7650 31.1730 C.2 1 BMT -0.1017
25
+ 13 CH 15.9540 23.2840 29.7400 C.3 1 BMT -0.0486
26
+ 14 N 20.3650 21.3770 34.2510 N.am 1 ABA -0.2636
27
+ 15 CA 21.8040 21.3180 34.0550 C.3 1 ABA 0.1309
28
+ 16 C 22.1910 22.1510 32.8410 C.2 1 ABA 0.2059
29
+ 17 O 22.2260 21.6350 31.7190 O.2 1 ABA -0.3942
30
+ 18 CB 22.2330 19.8590 33.8470 C.3 1 ABA -0.0152
31
+ 19 CG 21.8650 18.9070 35.0110 C.3 1 ABA -0.0610
32
+ 20 N 22.4370 23.4550 32.9850 N.am 1 SAR -0.2556
33
+ 21 CA 22.7530 24.2310 31.7840 C.3 1 SAR 0.1227
34
+ 22 C 21.8890 25.4770 31.7220 C.2 1 SAR 0.2032
35
+ 23 O 22.4380 26.5820 31.8240 O.2 1 SAR -0.3945
36
+ 24 CN 22.5040 24.1330 34.3240 C.3 1 SAR 0.0252
37
+ 25 N 20.5610 25.4020 31.5630 N.am 1 MLE -0.2531
38
+ 26 CN 19.8060 24.1180 31.4110 C.3 1 MLE 0.0254
39
+ 27 CA 19.8060 26.6410 31.6360 C.3 1 MLE 0.1336
40
+ 28 CB 18.8020 26.7980 30.4630 C.3 1 MLE -0.0099
41
+ 29 CG 19.2410 26.7740 29.0070 C.3 1 MLE -0.0425
42
+ 30 CD1 18.1090 27.3330 28.2070 C.3 1 MLE -0.0625
43
+ 31 CD2 20.4750 27.6040 28.7660 C.3 1 MLE -0.0625
44
+ 32 C 19.0260 26.6620 32.9400 C.2 1 MLE 0.2041
45
+ 33 O 17.9400 26.0870 33.0190 O.2 1 MLE -0.3944
46
+ 34 N 19.5510 27.2830 33.9870 N.am 1 VAL -0.2635
47
+ 35 CA 18.8550 27.2650 35.2730 C.3 1 VAL 0.1334
48
+ 36 C 17.6390 28.1970 35.1550 C.2 1 VAL 0.2064
49
+ 37 O 17.8230 29.3330 34.6680 O.2 1 VAL -0.3942
50
+ 38 CB 19.8570 27.7120 36.3910 C.3 1 VAL -0.0062
51
+ 39 CG1 19.2480 27.6570 37.7810 C.3 1 VAL -0.0584
52
+ 40 CG2 20.9950 26.7130 36.4350 C.3 1 VAL -0.0584
53
+ 41 N 16.4200 27.7640 35.5270 N.am 1 MLE -0.2529
54
+ 42 CN 16.0990 26.4210 36.1460 C.3 1 MLE 0.0254
55
+ 43 CA 15.3170 28.7060 35.3180 C.3 1 MLE 0.1336
56
+ 44 CB 14.1770 28.0320 34.4760 C.3 1 MLE -0.0099
57
+ 45 CG 14.5560 27.5070 33.0700 C.3 1 MLE -0.0425
58
+ 46 CD1 13.3920 26.7640 32.4830 C.3 1 MLE -0.0625
59
+ 47 CD2 14.9660 28.6610 32.1610 C.3 1 MLE -0.0625
60
+ 48 C 14.7750 29.2460 36.6330 C.2 1 MLE 0.2041
61
+ 49 O 15.3970 29.0760 37.6910 O.2 1 MLE -0.3944
62
+ 50 N 13.6560 29.9590 36.6130 N.am 1 ALA -0.2640
63
+ 51 CA 13.1010 30.4870 37.8450 C.3 1 ALA 0.1282
64
+ 52 C 12.2480 29.4460 38.5560 C.2 1 ALA 0.2036
65
+ 53 O 11.8650 28.4130 37.9930 O.2 1 ALA -0.3944
66
+ 54 CB 12.2330 31.6860 37.5390 C.3 1 ALA -0.0244
67
+ 55 N 11.9290 29.6810 39.8240 N.am 1 DSN -0.2640
68
+ 56 CA 11.0110 28.8140 40.5310 C.3 1 DSN 0.1284
69
+ 57 CB 10.2310 29.6540 41.5470 C.3 1 DSN -0.0244
70
+ 58 C 11.8240 27.7370 41.2330 C.2 1 DSN 0.2059
71
+ 59 O 12.8870 28.0900 41.7540 O.2 1 DSN -0.3942
72
+ 60 N 11.4120 26.4490 41.2480 N.am 1 MLE -0.2529
73
+ 61 CN 10.1460 25.9790 40.5870 C.3 1 MLE 0.0254
74
+ 62 CA 12.1940 25.4390 41.9500 C.3 1 MLE 0.1338
75
+ 63 CB 11.4160 24.9440 43.1690 C.3 1 MLE -0.0099
76
+ 64 CG 11.1370 25.9780 44.2790 C.3 1 MLE -0.0425
77
+ 65 CD1 10.1820 25.3880 45.3080 C.3 1 MLE -0.0625
78
+ 66 CD2 12.4400 26.3920 44.9250 C.3 1 MLE -0.0625
79
+ 67 C 12.4990 24.2780 41.0180 C.2 1 MLE 0.2064
80
+ 68 O 11.9090 23.1940 41.1050 O.2 1 MLE -0.3942
81
+ 69 N 13.4040 24.4830 40.0570 N.am 1 MLE -0.2529
82
+ 70 CN 14.1810 25.7700 39.8510 C.3 1 MLE 0.0254
83
+ 71 CA 13.6890 23.3650 39.1600 C.3 1 MLE 0.1338
84
+ 72 CB 13.5350 23.8540 37.6860 C.3 1 MLE -0.0099
85
+ 73 CG 12.1210 24.3150 37.2570 C.3 1 MLE -0.0425
86
+ 74 CD1 12.1520 24.7230 35.8030 C.3 1 MLE -0.0625
87
+ 75 CD2 11.1100 23.2080 37.4880 C.3 1 MLE -0.0625
88
+ 76 C 15.0710 22.7590 39.4000 C.2 1 MLE 0.2064
89
+ 77 O 15.8570 23.3220 40.1800 O.2 1 MLE -0.3942
90
+ 78 N 15.4250 21.5970 38.8280 N.am 1 MVA -0.2526
91
+ 79 CN 14.4220 20.6910 38.1640 C.3 1 MVA 0.0254
92
+ 80 CA 16.8050 21.1250 39.0330 C.3 1 MVA 0.1359
93
+ 81 CB 16.8680 19.8150 39.8580 C.3 1 MVA -0.0061
94
+ 82 CG1 18.3280 19.5720 40.2350 C.3 1 MVA -0.0584
95
+ 83 CG2 16.0200 19.8890 41.1280 C.3 1 MVA -0.0584
96
+ 84 C 17.4000 20.8750 37.6340 C.2 1 MVA 0.2067
97
+ 85 O 17.4330 19.7040 37.1720 O.2 1 MVA -0.3942
98
+ 86 H1 18.2335 24.0290 36.7749 H 1 BMT 0.0488
99
+ 87 H2 18.6708 23.2467 38.3316 H 1 BMT 0.0488
100
+ 88 H3 16.9500 23.5991 37.9557 H 1 BMT 0.0488
101
+ 89 H4 18.1102 20.6128 35.3376 H 1 BMT 0.0828
102
+ 90 H5 17.8721 22.1572 33.4759 H 1 BMT 0.0646
103
+ 91 H6 17.6261 24.4316 33.9759 H 1 BMT 0.2101
104
+ 92 H7 15.8032 22.8473 35.6558 H 1 BMT 0.0345
105
+ 93 H8 14.4954 20.9954 34.6325 H 1 BMT 0.0235
106
+ 94 H9 16.0666 20.4236 35.2890 H 1 BMT 0.0235
107
+ 95 H10 15.8637 20.6560 33.5194 H 1 BMT 0.0235
108
+ 96 H11 15.7444 24.4002 33.7175 H 1 BMT 0.0391
109
+ 97 H12 14.2724 23.3781 33.8409 H 1 BMT 0.0391
110
+ 98 H13 15.5200 21.8513 31.9546 H 1 BMT 0.0450
111
+ 99 H14 15.7760 24.8336 31.3813 H 1 BMT 0.0447
112
+ 100 H15 16.1052 24.1510 29.0801 H 1 BMT 0.0353
113
+ 101 H16 15.0655 22.7244 29.4123 H 1 BMT 0.0353
114
+ 102 H17 16.8371 22.6297 29.6938 H 1 BMT 0.0353
115
+ 103 H18 19.7517 21.0784 33.5197 H 1 ABA 0.1883
116
+ 104 H19 22.3087 21.7206 34.9456 H 1 ABA 0.0800
117
+ 105 H20 23.3252 19.8375 33.7184 H 1 ABA 0.0310
118
+ 106 H21 21.7487 19.4860 32.9325 H 1 ABA 0.0310
119
+ 107 H22 22.2095 17.8893 34.7752 H 1 ABA 0.0232
120
+ 108 H23 20.7738 18.9018 35.1495 H 1 ABA 0.0232
121
+ 109 H24 22.3503 19.2533 35.9354 H 1 ABA 0.0232
122
+ 110 H25 22.5650 23.6140 30.8930 H 1 SAR 0.0765
123
+ 111 H26 23.8127 24.5248 31.8097 H 1 SAR 0.0765
124
+ 112 H27 22.2394 23.4135 35.1129 H 1 SAR 0.0488
125
+ 113 H28 21.7971 24.9756 34.3442 H 1 SAR 0.0488
126
+ 114 H29 23.5244 24.5062 34.4954 H 1 SAR 0.0488
127
+ 115 H30 20.5153 23.2781 31.3713 H 1 MLE 0.0488
128
+ 116 H31 19.2184 24.1459 30.4815 H 1 MLE 0.0488
129
+ 117 H32 19.1297 23.9866 32.2685 H 1 MLE 0.0488
130
+ 118 H33 20.5106 27.4854 31.6147 H 1 MLE 0.0802
131
+ 119 H34 18.3014 27.7655 30.6159 H 1 MLE 0.0315
132
+ 120 H35 18.0701 25.9846 30.5755 H 1 MLE 0.0315
133
+ 121 H36 19.4430 25.7365 28.7024 H 1 MLE 0.0298
134
+ 122 H37 18.3800 27.3364 27.1409 H 1 MLE 0.0232
135
+ 123 H38 17.9007 28.3619 28.5356 H 1 MLE 0.0232
136
+ 124 H39 17.2132 26.7121 28.3556 H 1 MLE 0.0232
137
+ 125 H40 21.3114 27.1964 29.3529 H 1 MLE 0.0232
138
+ 126 H41 20.2838 28.6429 29.0728 H 1 MLE 0.0232
139
+ 127 H42 20.7309 27.5786 27.6965 H 1 MLE 0.0232
140
+ 128 H43 20.4232 27.7639 33.8974 H 1 VAL 0.1883
141
+ 129 H44 18.5060 26.2459 35.4956 H 1 VAL 0.0803
142
+ 130 H45 20.2242 28.7260 36.1741 H 1 VAL 0.0343
143
+ 131 H46 19.9945 27.9803 38.5214 H 1 VAL 0.0234
144
+ 132 H47 18.9338 26.6265 38.0032 H 1 VAL 0.0234
145
+ 133 H48 18.3747 28.3243 37.8254 H 1 VAL 0.0234
146
+ 134 H49 21.4982 26.6872 35.4572 H 1 VAL 0.0234
147
+ 135 H50 20.5975 25.7144 36.6692 H 1 VAL 0.0234
148
+ 136 H51 21.7156 27.0120 37.2104 H 1 VAL 0.0234
149
+ 137 H52 17.0220 25.8297 36.2381 H 1 MLE 0.0488
150
+ 138 H53 15.3822 25.8846 35.5069 H 1 MLE 0.0488
151
+ 139 H54 15.6596 26.5724 37.1430 H 1 MLE 0.0488
152
+ 140 H55 15.7068 29.5582 34.7420 H 1 MLE 0.0802
153
+ 141 H56 13.3762 28.7751 34.3476 H 1 MLE 0.0315
154
+ 142 H57 13.7961 27.1790 35.0567 H 1 MLE 0.0315
155
+ 143 H58 15.4065 26.8161 33.1662 H 1 MLE 0.0298
156
+ 144 H59 13.6614 26.3909 31.4839 H 1 MLE 0.0232
157
+ 145 H60 12.5286 27.4407 32.4012 H 1 MLE 0.0232
158
+ 146 H61 13.1327 25.9157 33.1335 H 1 MLE 0.0232
159
+ 147 H62 15.8192 29.1934 32.6066 H 1 MLE 0.0232
160
+ 148 H63 14.1205 29.3551 32.0456 H 1 MLE 0.0232
161
+ 149 H64 15.2541 28.2668 31.1753 H 1 MLE 0.0232
162
+ 150 H65 13.1928 30.1333 35.7440 H 1 ALA 0.1883
163
+ 151 H66 13.9259 30.7906 38.5063 H 1 ALA 0.0797
164
+ 152 H67 11.8139 32.0837 38.4751 H 1 ALA 0.0277
165
+ 153 H68 11.4139 31.3845 36.8696 H 1 ALA 0.0277
166
+ 154 H69 12.8394 32.4624 37.0498 H 1 ALA 0.0277
167
+ 155 H70 12.3283 30.4670 40.2960 H 1 DSN 0.1883
168
+ 156 H71 10.3104 28.3470 39.8232 H 1 DSN 0.0797
169
+ 157 H72 9.5277 29.0085 42.0935 H 1 DSN 0.0277
170
+ 158 H73 9.6722 30.4413 41.0199 H 1 DSN 0.0277
171
+ 159 H74 10.9329 30.1154 42.2572 H 1 DSN 0.0277
172
+ 160 H75 9.6515 26.8297 40.0952 H 1 MLE 0.0488
173
+ 161 H76 9.4731 25.5521 41.3452 H 1 MLE 0.0488
174
+ 162 H77 10.3871 25.2114 39.8369 H 1 MLE 0.0488
175
+ 163 H78 13.1411 25.8866 42.2858 H 1 MLE 0.0802
176
+ 164 H79 11.9891 24.1194 43.6180 H 1 MLE 0.0315
177
+ 165 H80 10.4459 24.5658 42.8143 H 1 MLE 0.0315
178
+ 166 H81 10.6672 26.8658 43.8306 H 1 MLE 0.0298
179
+ 167 H82 9.9877 26.1305 46.0960 H 1 MLE 0.0232
180
+ 168 H83 10.6331 24.4894 45.7541 H 1 MLE 0.0232
181
+ 169 H84 9.2353 25.1180 44.8172 H 1 MLE 0.0232
182
+ 170 H85 13.1100 26.8139 44.1614 H 1 MLE 0.0232
183
+ 171 H86 12.9161 25.5139 45.3858 H 1 MLE 0.0232
184
+ 172 H87 12.2418 27.1494 45.6977 H 1 MLE 0.0232
185
+ 173 H88 13.8608 26.5146 40.5946 H 1 MLE 0.0488
186
+ 174 H89 13.9890 26.1563 38.8391 H 1 MLE 0.0488
187
+ 175 H90 15.2565 25.5721 39.9700 H 1 MLE 0.0488
188
+ 176 H91 12.9429 22.5782 39.3450 H 1 MLE 0.0802
189
+ 177 H92 13.8312 23.0254 37.0260 H 1 MLE 0.0315
190
+ 178 H93 14.2213 24.7014 37.5413 H 1 MLE 0.0315
191
+ 179 H94 11.8309 25.1857 37.8633 H 1 MLE 0.0298
192
+ 180 H95 11.1491 25.0516 35.4930 H 1 MLE 0.0232
193
+ 181 H96 12.4633 23.8657 35.1881 H 1 MLE 0.0232
194
+ 182 H97 12.8661 25.5489 35.6690 H 1 MLE 0.0232
195
+ 183 H98 11.1074 22.9301 38.5523 H 1 MLE 0.0232
196
+ 184 H99 11.3808 22.3316 36.8809 H 1 MLE 0.0232
197
+ 185 H100 10.1087 23.5595 37.1984 H 1 MLE 0.0232
198
+ 186 H101 13.4522 21.2056 38.0953 H 1 MVA 0.0488
199
+ 187 H102 14.3083 19.7721 38.7579 H 1 MVA 0.0488
200
+ 188 H103 14.7728 20.4336 37.1537 H 1 MVA 0.0488
201
+ 189 H104 17.3828 21.9021 39.5548 H 1 MVA 0.0804
202
+ 190 H105 16.5032 18.9826 39.2382 H 1 MVA 0.0343
203
+ 191 H106 18.4055 18.6458 40.8234 H 1 MVA 0.0234
204
+ 192 H107 18.6981 20.4181 40.8327 H 1 MVA 0.0234
205
+ 193 H108 18.9319 19.4770 39.3205 H 1 MVA 0.0234
206
+ 194 H109 14.9684 20.0640 40.8570 H 1 MVA 0.0234
207
+ 195 H110 16.3780 20.7148 41.7603 H 1 MVA 0.0234
208
+ 196 H111 16.1034 18.9414 41.6804 H 1 MVA 0.0234
209
+ @<TRIPOS>BOND
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The diff for this file is too large to render. See raw diff
 
1q6j/1q6j_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
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+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
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+ ###
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+ $$$$
1vwl/1vwl_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1vwl/1vwl_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2c9d/2c9d_ligand.mol2 ADDED
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+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:55 2018
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+ ###
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2c9d/2c9d_protein_processed_fix.pdb ADDED
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The diff for this file is too large to render. See raw diff
 
2f6t/2f6t_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
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109
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110
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111
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112
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113
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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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+ M END
397
+ $$$$
2kff/2kff_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,825 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-21
2
+ ATOM 1 N GLY A 1 -29.054 5.868 -4.042 1.00 0.00 N
3
+ ATOM 2 CA GLY A 1 -29.734 5.380 -5.231 1.00 0.00 C
4
+ ATOM 3 C GLY A 1 -29.324 3.970 -5.615 1.00 0.00 C
5
+ ATOM 4 O GLY A 1 -28.397 3.406 -5.030 1.00 0.00 O
6
+ ATOM 5 N PRO A 2 -30.064 2.955 -6.030 1.00 0.00 N
7
+ ATOM 6 CA PRO A 2 -29.640 1.556 -6.096 1.00 0.00 C
8
+ ATOM 7 C PRO A 2 -28.130 1.405 -6.275 1.00 0.00 C
9
+ ATOM 8 CB PRO A 2 -30.390 1.017 -7.317 1.00 0.00 C
10
+ ATOM 9 O PRO A 2 -27.606 0.291 -6.212 1.00 0.00 O
11
+ ATOM 10 CG PRO A 2 -31.021 2.221 -7.940 1.00 0.00 C
12
+ ATOM 11 CD PRO A 2 -30.789 3.400 -7.038 1.00 0.00 C
13
+ ATOM 12 N LEU A 3 -27.196 2.459 -6.207 1.00 0.00 N
14
+ ATOM 13 CA LEU A 3 -25.775 2.783 -6.145 1.00 0.00 C
15
+ ATOM 14 C LEU A 3 -25.365 3.160 -4.725 1.00 0.00 C
16
+ ATOM 15 CB LEU A 3 -25.444 3.928 -7.106 1.00 0.00 C
17
+ ATOM 16 O LEU A 3 -25.625 4.279 -4.276 1.00 0.00 O
18
+ ATOM 17 CG LEU A 3 -25.660 3.649 -8.595 1.00 0.00 C
19
+ ATOM 18 CD1 LEU A 3 -25.539 4.938 -9.399 1.00 0.00 C
20
+ ATOM 19 CD2 LEU A 3 -24.667 2.606 -9.093 1.00 0.00 C
21
+ ATOM 20 N GLY A 4 -26.005 2.546 -3.652 1.00 0.00 N
22
+ ATOM 21 CA GLY A 4 -25.837 2.435 -2.212 1.00 0.00 C
23
+ ATOM 22 C GLY A 4 -24.948 1.276 -1.802 1.00 0.00 C
24
+ ATOM 23 O GLY A 4 -25.307 0.112 -1.996 1.00 0.00 O
25
+ ATOM 24 N SER A 5 -23.530 1.222 -2.333 1.00 0.00 N
26
+ ATOM 25 CA SER A 5 -22.480 0.646 -1.500 1.00 0.00 C
27
+ ATOM 26 C SER A 5 -21.201 1.473 -1.573 1.00 0.00 C
28
+ ATOM 27 CB SER A 5 -22.190 -0.795 -1.921 1.00 0.00 C
29
+ ATOM 28 O SER A 5 -20.563 1.548 -2.626 1.00 0.00 O
30
+ ATOM 29 OG SER A 5 -21.739 -0.846 -3.263 1.00 0.00 O
31
+ ATOM 30 N ASP A 6 -21.164 2.854 -1.209 1.00 0.00 N
32
+ ATOM 31 CA ASP A 6 -19.932 3.271 -0.547 1.00 0.00 C
33
+ ATOM 32 C ASP A 6 -19.119 2.063 -0.089 1.00 0.00 C
34
+ ATOM 33 CB ASP A 6 -20.244 4.178 0.645 1.00 0.00 C
35
+ ATOM 34 O ASP A 6 -17.979 2.208 0.357 1.00 0.00 O
36
+ ATOM 35 CG ASP A 6 -20.772 5.541 0.230 1.00 0.00 C
37
+ ATOM 36 OD1 ASP A 6 -20.600 5.930 -0.944 1.00 0.00 O
38
+ ATOM 37 OD2 ASP A 6 -21.362 6.233 1.088 1.00 0.00 O
39
+ ATOM 38 N ASP A 7 -19.615 0.833 -0.562 1.00 0.00 N
40
+ ATOM 39 CA ASP A 7 -18.970 -0.373 -0.053 1.00 0.00 C
41
+ ATOM 40 C ASP A 7 -18.170 -1.073 -1.149 1.00 0.00 C
42
+ ATOM 41 CB ASP A 7 -20.010 -1.332 0.532 1.00 0.00 C
43
+ ATOM 42 O ASP A 7 -18.574 -2.126 -1.646 1.00 0.00 O
44
+ ATOM 43 CG ASP A 7 -20.488 -0.918 1.912 1.00 0.00 C
45
+ ATOM 44 OD1 ASP A 7 -19.797 -0.124 2.585 1.00 0.00 O
46
+ ATOM 45 OD2 ASP A 7 -21.567 -1.392 2.330 1.00 0.00 O
47
+ ATOM 46 N VAL A 8 -17.616 -0.382 -2.133 1.00 0.00 N
48
+ ATOM 47 CA VAL A 8 -16.610 -1.219 -2.780 1.00 0.00 C
49
+ ATOM 48 C VAL A 8 -15.811 -1.978 -1.722 1.00 0.00 C
50
+ ATOM 49 CB VAL A 8 -15.662 -0.384 -3.668 1.00 0.00 C
51
+ ATOM 50 O VAL A 8 -15.239 -1.371 -0.815 1.00 0.00 O
52
+ ATOM 51 CG1 VAL A 8 -14.669 -1.289 -4.397 1.00 0.00 C
53
+ ATOM 52 CG2 VAL A 8 -16.463 0.449 -4.668 1.00 0.00 C
54
+ ATOM 53 N GLU A 9 -16.353 -3.138 -1.336 1.00 0.00 N
55
+ ATOM 54 CA GLU A 9 -15.559 -4.014 -0.481 1.00 0.00 C
56
+ ATOM 55 C GLU A 9 -14.065 -3.799 -0.707 1.00 0.00 C
57
+ ATOM 56 CB GLU A 9 -15.922 -5.481 -0.727 1.00 0.00 C
58
+ ATOM 57 O GLU A 9 -13.610 -3.715 -1.850 1.00 0.00 O
59
+ ATOM 58 CG GLU A 9 -15.278 -6.448 0.256 1.00 0.00 C
60
+ ATOM 59 CD GLU A 9 -15.656 -7.899 0.005 1.00 0.00 C
61
+ ATOM 60 OE1 GLU A 9 -16.419 -8.171 -0.950 1.00 0.00 O
62
+ ATOM 61 OE2 GLU A 9 -15.187 -8.771 0.771 1.00 0.00 O
63
+ ATOM 62 N TRP A 10 -13.511 -3.374 0.373 1.00 0.00 N
64
+ ATOM 63 CA TRP A 10 -12.055 -3.281 0.342 1.00 0.00 C
65
+ ATOM 64 C TRP A 10 -11.424 -4.660 0.185 1.00 0.00 C
66
+ ATOM 65 CB TRP A 10 -11.532 -2.609 1.615 1.00 0.00 C
67
+ ATOM 66 O TRP A 10 -11.374 -5.440 1.140 1.00 0.00 O
68
+ ATOM 67 CG TRP A 10 -10.078 -2.245 1.559 1.00 0.00 C
69
+ ATOM 68 CD1 TRP A 10 -9.393 -1.751 0.483 1.00 0.00 C
70
+ ATOM 69 CD2 TRP A 10 -9.128 -2.354 2.623 1.00 0.00 C
71
+ ATOM 70 CE2 TRP A 10 -7.887 -1.906 2.123 1.00 0.00 C
72
+ ATOM 71 CE3 TRP A 10 -9.208 -2.786 3.954 1.00 0.00 C
73
+ ATOM 72 NE1 TRP A 10 -8.075 -1.544 0.817 1.00 0.00 N
74
+ ATOM 73 CH2 TRP A 10 -6.837 -2.307 4.207 1.00 0.00 C
75
+ ATOM 74 CZ2 TRP A 10 -6.731 -1.878 2.908 1.00 0.00 C
76
+ ATOM 75 CZ3 TRP A 10 -8.058 -2.757 4.734 1.00 0.00 C
77
+ ATOM 76 N VAL A 11 -11.116 -5.060 -0.995 1.00 0.00 N
78
+ ATOM 77 CA VAL A 11 -10.691 -6.405 -1.370 1.00 0.00 C
79
+ ATOM 78 C VAL A 11 -9.533 -6.848 -0.478 1.00 0.00 C
80
+ ATOM 79 CB VAL A 11 -10.277 -6.477 -2.856 1.00 0.00 C
81
+ ATOM 80 O VAL A 11 -9.346 -8.044 -0.240 1.00 0.00 O
82
+ ATOM 81 CG1 VAL A 11 -11.477 -6.216 -3.764 1.00 0.00 C
83
+ ATOM 82 CG2 VAL A 11 -9.158 -5.478 -3.146 1.00 0.00 C
84
+ ATOM 83 N VAL A 12 -8.794 -5.911 0.048 1.00 0.00 N
85
+ ATOM 84 CA VAL A 12 -7.630 -6.220 0.872 1.00 0.00 C
86
+ ATOM 85 C VAL A 12 -8.079 -6.578 2.287 1.00 0.00 C
87
+ ATOM 86 CB VAL A 12 -6.633 -5.040 0.912 1.00 0.00 C
88
+ ATOM 87 O VAL A 12 -7.333 -7.208 3.041 1.00 0.00 O
89
+ ATOM 88 CG1 VAL A 12 -5.410 -5.395 1.756 1.00 0.00 C
90
+ ATOM 89 CG2 VAL A 12 -6.215 -4.649 -0.504 1.00 0.00 C
91
+ ATOM 90 N GLY A 13 -9.342 -6.193 2.688 1.00 0.00 N
92
+ ATOM 91 CA GLY A 13 -9.862 -6.324 4.040 1.00 0.00 C
93
+ ATOM 92 C GLY A 13 -9.838 -7.752 4.553 1.00 0.00 C
94
+ ATOM 93 O GLY A 13 -9.572 -7.989 5.733 1.00 0.00 O
95
+ ATOM 94 N LYS A 14 -10.036 -8.684 3.683 1.00 0.00 N
96
+ ATOM 95 CA LYS A 14 -10.104 -10.087 4.081 1.00 0.00 C
97
+ ATOM 96 C LYS A 14 -8.761 -10.572 4.619 1.00 0.00 C
98
+ ATOM 97 CB LYS A 14 -10.542 -10.959 2.903 1.00 0.00 C
99
+ ATOM 98 O LYS A 14 -8.713 -11.373 5.555 1.00 0.00 O
100
+ ATOM 99 CG LYS A 14 -10.711 -12.430 3.251 1.00 0.00 C
101
+ ATOM 100 CD LYS A 14 -11.152 -13.244 2.041 1.00 0.00 C
102
+ ATOM 101 CE LYS A 14 -11.243 -14.729 2.368 1.00 0.00 C
103
+ ATOM 102 NZ LYS A 14 -11.673 -15.530 1.184 1.00 0.00 N
104
+ ATOM 103 N ASP A 15 -7.712 -10.091 4.137 1.00 0.00 N
105
+ ATOM 104 CA ASP A 15 -6.385 -10.564 4.518 1.00 0.00 C
106
+ ATOM 105 C ASP A 15 -5.707 -9.585 5.476 1.00 0.00 C
107
+ ATOM 106 CB ASP A 15 -5.513 -10.776 3.279 1.00 0.00 C
108
+ ATOM 107 O ASP A 15 -4.596 -9.837 5.945 1.00 0.00 O
109
+ ATOM 108 CG ASP A 15 -5.990 -11.924 2.408 1.00 0.00 C
110
+ ATOM 109 OD1 ASP A 15 -6.489 -12.934 2.949 1.00 0.00 O
111
+ ATOM 110 OD2 ASP A 15 -5.864 -11.820 1.168 1.00 0.00 O
112
+ ATOM 111 N LYS A 16 -6.363 -8.519 5.794 1.00 0.00 N
113
+ ATOM 112 CA LYS A 16 -5.754 -7.454 6.584 1.00 0.00 C
114
+ ATOM 113 C LYS A 16 -5.296 -7.970 7.945 1.00 0.00 C
115
+ ATOM 114 CB LYS A 16 -6.733 -6.294 6.766 1.00 0.00 C
116
+ ATOM 115 O LYS A 16 -4.213 -7.616 8.416 1.00 0.00 O
117
+ ATOM 116 CG LYS A 16 -6.157 -5.111 7.532 1.00 0.00 C
118
+ ATOM 117 CD LYS A 16 -7.183 -3.997 7.694 1.00 0.00 C
119
+ ATOM 118 CE LYS A 16 -6.613 -2.820 8.473 1.00 0.00 C
120
+ ATOM 119 NZ LYS A 16 -6.214 -3.213 9.859 1.00 0.00 N
121
+ ATOM 120 N PRO A 17 -6.091 -8.809 8.601 1.00 0.00 N
122
+ ATOM 121 CA PRO A 17 -5.609 -9.277 9.903 1.00 0.00 C
123
+ ATOM 122 C PRO A 17 -4.249 -9.965 9.816 1.00 0.00 C
124
+ ATOM 123 CB PRO A 17 -6.693 -10.263 10.346 1.00 0.00 C
125
+ ATOM 124 O PRO A 17 -3.405 -9.788 10.699 1.00 0.00 O
126
+ ATOM 125 CG PRO A 17 -7.947 -9.767 9.702 1.00 0.00 C
127
+ ATOM 126 CD PRO A 17 -7.604 -9.229 8.342 1.00 0.00 C
128
+ ATOM 127 N THR A 18 -4.035 -10.745 8.824 1.00 0.00 N
129
+ ATOM 128 CA THR A 18 -2.743 -11.394 8.636 1.00 0.00 C
130
+ ATOM 129 C THR A 18 -1.639 -10.357 8.452 1.00 0.00 C
131
+ ATOM 130 CB THR A 18 -2.766 -12.344 7.424 1.00 0.00 C
132
+ ATOM 131 O THR A 18 -0.569 -10.468 9.053 1.00 0.00 O
133
+ ATOM 132 CG2 THR A 18 -1.409 -13.010 7.221 1.00 0.00 C
134
+ ATOM 133 OG1 THR A 18 -3.756 -13.358 7.639 1.00 0.00 O
135
+ ATOM 134 N TYR A 19 -1.885 -9.369 7.722 1.00 0.00 N
136
+ ATOM 135 CA TYR A 19 -0.886 -8.339 7.460 1.00 0.00 C
137
+ ATOM 136 C TYR A 19 -0.677 -7.458 8.685 1.00 0.00 C
138
+ ATOM 137 CB TYR A 19 -1.303 -7.479 6.263 1.00 0.00 C
139
+ ATOM 138 O TYR A 19 0.432 -6.976 8.929 1.00 0.00 O
140
+ ATOM 139 CG TYR A 19 -1.342 -8.234 4.958 1.00 0.00 C
141
+ ATOM 140 CD1 TYR A 19 -0.321 -9.117 4.609 1.00 0.00 C
142
+ ATOM 141 CD2 TYR A 19 -2.398 -8.066 4.067 1.00 0.00 C
143
+ ATOM 142 CE1 TYR A 19 -0.352 -9.813 3.406 1.00 0.00 C
144
+ ATOM 143 CE2 TYR A 19 -2.439 -8.758 2.862 1.00 0.00 C
145
+ ATOM 144 OH TYR A 19 -1.448 -10.315 1.347 1.00 0.00 O
146
+ ATOM 145 CZ TYR A 19 -1.413 -9.628 2.541 1.00 0.00 C
147
+ ATOM 146 N ASP A 20 -1.715 -7.275 9.484 1.00 0.00 N
148
+ ATOM 147 CA ASP A 20 -1.583 -6.533 10.734 1.00 0.00 C
149
+ ATOM 148 C ASP A 20 -0.561 -7.189 11.659 1.00 0.00 C
150
+ ATOM 149 CB ASP A 20 -2.937 -6.425 11.440 1.00 0.00 C
151
+ ATOM 150 O ASP A 20 0.213 -6.499 12.327 1.00 0.00 O
152
+ ATOM 151 CG ASP A 20 -3.870 -5.421 10.784 1.00 0.00 C
153
+ ATOM 152 OD1 ASP A 20 -3.417 -4.649 9.911 1.00 0.00 O
154
+ ATOM 153 OD2 ASP A 20 -5.066 -5.400 11.146 1.00 0.00 O
155
+ ATOM 154 N GLU A 21 -0.642 -8.536 11.696 1.00 0.00 N
156
+ ATOM 155 CA GLU A 21 0.307 -9.249 12.546 1.00 0.00 C
157
+ ATOM 156 C GLU A 21 1.747 -8.909 12.173 1.00 0.00 C
158
+ ATOM 157 CB GLU A 21 0.082 -10.761 12.453 1.00 0.00 C
159
+ ATOM 158 O GLU A 21 2.586 -8.693 13.049 1.00 0.00 O
160
+ ATOM 159 CG GLU A 21 -1.206 -11.233 13.111 1.00 0.00 C
161
+ ATOM 160 CD GLU A 21 -1.485 -12.711 12.892 1.00 0.00 C
162
+ ATOM 161 OE1 GLU A 21 -0.640 -13.405 12.283 1.00 0.00 O
163
+ ATOM 162 OE2 GLU A 21 -2.559 -13.180 13.333 1.00 0.00 O
164
+ ATOM 163 N ILE A 22 2.026 -8.811 10.918 1.00 0.00 N
165
+ ATOM 164 CA ILE A 22 3.360 -8.464 10.442 1.00 0.00 C
166
+ ATOM 165 C ILE A 22 3.642 -6.989 10.723 1.00 0.00 C
167
+ ATOM 166 CB ILE A 22 3.516 -8.761 8.934 1.00 0.00 C
168
+ ATOM 167 O ILE A 22 4.713 -6.640 11.223 1.00 0.00 O
169
+ ATOM 168 CG1 ILE A 22 3.290 -10.253 8.657 1.00 0.00 C
170
+ ATOM 169 CG2 ILE A 22 4.894 -8.315 8.436 1.00 0.00 C
171
+ ATOM 170 CD1 ILE A 22 3.171 -10.596 7.179 1.00 0.00 C
172
+ ATOM 171 N PHE A 23 2.704 -6.107 10.449 1.00 0.00 N
173
+ ATOM 172 CA PHE A 23 2.825 -4.665 10.620 1.00 0.00 C
174
+ ATOM 173 C PHE A 23 3.273 -4.323 12.037 1.00 0.00 C
175
+ ATOM 174 CB PHE A 23 1.495 -3.972 10.309 1.00 0.00 C
176
+ ATOM 175 O PHE A 23 4.163 -3.492 12.229 1.00 0.00 O
177
+ ATOM 176 CG PHE A 23 1.515 -2.485 10.541 1.00 0.00 C
178
+ ATOM 177 CD1 PHE A 23 2.087 -1.630 9.607 1.00 0.00 C
179
+ ATOM 178 CD2 PHE A 23 0.962 -1.943 11.693 1.00 0.00 C
180
+ ATOM 179 CE1 PHE A 23 2.108 -0.253 9.820 1.00 0.00 C
181
+ ATOM 180 CE2 PHE A 23 0.979 -0.569 11.912 1.00 0.00 C
182
+ ATOM 181 CZ PHE A 23 1.553 0.275 10.975 1.00 0.00 C
183
+ ATOM 182 N TYR A 24 2.777 -4.949 13.020 1.00 0.00 N
184
+ ATOM 183 CA TYR A 24 3.067 -4.585 14.403 1.00 0.00 C
185
+ ATOM 184 C TYR A 24 4.439 -5.098 14.825 1.00 0.00 C
186
+ ATOM 185 CB TYR A 24 1.992 -5.139 15.342 1.00 0.00 C
187
+ ATOM 186 O TYR A 24 5.061 -4.548 15.737 1.00 0.00 O
188
+ ATOM 187 CG TYR A 24 0.698 -4.362 15.308 1.00 0.00 C
189
+ ATOM 188 CD1 TYR A 24 0.646 -3.039 15.739 1.00 0.00 C
190
+ ATOM 189 CD2 TYR A 24 -0.475 -4.950 14.846 1.00 0.00 C
191
+ ATOM 190 CE1 TYR A 24 -0.545 -2.320 15.711 1.00 0.00 C
192
+ ATOM 191 CE2 TYR A 24 -1.671 -4.241 14.813 1.00 0.00 C
193
+ ATOM 192 OH TYR A 24 -2.877 -2.222 15.217 1.00 0.00 O
194
+ ATOM 193 CZ TYR A 24 -1.696 -2.928 15.246 1.00 0.00 C
195
+ ATOM 194 N THR A 25 4.938 -6.128 14.118 1.00 0.00 N
196
+ ATOM 195 CA THR A 25 6.294 -6.572 14.420 1.00 0.00 C
197
+ ATOM 196 C THR A 25 7.318 -5.552 13.929 1.00 0.00 C
198
+ ATOM 197 CB THR A 25 6.587 -7.944 13.788 1.00 0.00 C
199
+ ATOM 198 O THR A 25 8.484 -5.597 14.325 1.00 0.00 O
200
+ ATOM 199 CG2 THR A 25 5.527 -8.968 14.179 1.00 0.00 C
201
+ ATOM 200 OG1 THR A 25 6.605 -7.812 12.361 1.00 0.00 O
202
+ ATOM 201 N LEU A 26 6.836 -4.657 13.117 1.00 0.00 N
203
+ ATOM 202 CA LEU A 26 7.748 -3.660 12.566 1.00 0.00 C
204
+ ATOM 203 C LEU A 26 7.779 -2.411 13.439 1.00 0.00 C
205
+ ATOM 204 CB LEU A 26 7.336 -3.289 11.138 1.00 0.00 C
206
+ ATOM 205 O LEU A 26 8.308 -1.374 13.030 1.00 0.00 O
207
+ ATOM 206 CG LEU A 26 7.330 -4.427 10.117 1.00 0.00 C
208
+ ATOM 207 CD1 LEU A 26 6.779 -3.937 8.781 1.00 0.00 C
209
+ ATOM 208 CD2 LEU A 26 8.732 -5.000 9.945 1.00 0.00 C
210
+ ATOM 209 N SER A 27 7.157 -2.406 14.550 1.00 0.00 N
211
+ ATOM 210 CA SER A 27 7.201 -1.399 15.606 1.00 0.00 C
212
+ ATOM 211 C SER A 27 6.728 -0.042 15.096 1.00 0.00 C
213
+ ATOM 212 CB SER A 27 8.617 -1.276 16.172 1.00 0.00 C
214
+ ATOM 213 O SER A 27 7.483 0.932 15.117 1.00 0.00 O
215
+ ATOM 214 OG SER A 27 9.056 -2.514 16.703 1.00 0.00 O
216
+ ATOM 215 N PRO A 28 5.486 0.001 14.681 1.00 0.00 N
217
+ ATOM 216 CA PRO A 28 4.968 1.287 14.209 1.00 0.00 C
218
+ ATOM 217 C PRO A 28 4.975 2.361 15.296 1.00 0.00 C
219
+ ATOM 218 CB PRO A 28 3.536 0.955 13.779 1.00 0.00 C
220
+ ATOM 219 O PRO A 28 4.799 2.050 16.476 1.00 0.00 O
221
+ ATOM 220 CG PRO A 28 3.157 -0.233 14.602 1.00 0.00 C
222
+ ATOM 221 CD PRO A 28 4.392 -1.046 14.864 1.00 0.00 C
223
+ ATOM 222 N VAL A 29 5.269 3.537 14.883 1.00 0.00 N
224
+ ATOM 223 CA VAL A 29 5.177 4.718 15.734 1.00 0.00 C
225
+ ATOM 224 C VAL A 29 3.997 5.582 15.296 1.00 0.00 C
226
+ ATOM 225 CB VAL A 29 6.483 5.543 15.702 1.00 0.00 C
227
+ ATOM 226 O VAL A 29 3.892 5.952 14.125 1.00 0.00 O
228
+ ATOM 227 CG1 VAL A 29 6.367 6.772 16.603 1.00 0.00 C
229
+ ATOM 228 CG2 VAL A 29 7.671 4.679 16.121 1.00 0.00 C
230
+ ATOM 229 N ASN A 30 3.079 5.859 16.242 1.00 0.00 N
231
+ ATOM 230 CA ASN A 30 1.856 6.596 15.940 1.00 0.00 C
232
+ ATOM 231 C ASN A 30 1.082 5.951 14.793 1.00 0.00 C
233
+ ATOM 232 CB ASN A 30 2.175 8.055 15.612 1.00 0.00 C
234
+ ATOM 233 O ASN A 30 0.542 6.650 13.934 1.00 0.00 O
235
+ ATOM 234 CG ASN A 30 2.765 8.803 16.791 1.00 0.00 C
236
+ ATOM 235 ND2 ASN A 30 3.737 9.667 16.519 1.00 0.00 N
237
+ ATOM 236 OD1 ASN A 30 2.353 8.605 17.937 1.00 0.00 O
238
+ ATOM 237 N GLY A 31 1.134 4.620 14.752 1.00 0.00 N
239
+ ATOM 238 CA GLY A 31 0.318 3.848 13.829 1.00 0.00 C
240
+ ATOM 239 C GLY A 31 0.899 3.785 12.429 1.00 0.00 C
241
+ ATOM 240 O GLY A 31 0.217 3.377 11.486 1.00 0.00 O
242
+ ATOM 241 N LYS A 32 2.179 4.224 12.271 1.00 0.00 N
243
+ ATOM 242 CA LYS A 32 2.780 4.269 10.942 1.00 0.00 C
244
+ ATOM 243 C LYS A 32 4.198 3.703 10.961 1.00 0.00 C
245
+ ATOM 244 CB LYS A 32 2.796 5.701 10.408 1.00 0.00 C
246
+ ATOM 245 O LYS A 32 4.904 3.815 11.965 1.00 0.00 O
247
+ ATOM 246 CG LYS A 32 1.415 6.326 10.269 1.00 0.00 C
248
+ ATOM 247 CD LYS A 32 1.489 7.713 9.642 1.00 0.00 C
249
+ ATOM 248 CE LYS A 32 0.110 8.348 9.527 1.00 0.00 C
250
+ ATOM 249 NZ LYS A 32 0.165 9.666 8.825 1.00 0.00 N
251
+ ATOM 250 N ILE A 33 4.609 3.114 9.859 1.00 0.00 N
252
+ ATOM 251 CA ILE A 33 5.979 2.634 9.709 1.00 0.00 C
253
+ ATOM 252 C ILE A 33 6.682 3.418 8.604 1.00 0.00 C
254
+ ATOM 253 CB ILE A 33 6.016 1.120 9.399 1.00 0.00 C
255
+ ATOM 254 O ILE A 33 6.037 3.903 7.671 1.00 0.00 O
256
+ ATOM 255 CG1 ILE A 33 5.260 0.823 8.099 1.00 0.00 C
257
+ ATOM 256 CG2 ILE A 33 5.436 0.316 10.566 1.00 0.00 C
258
+ ATOM 257 CD1 ILE A 33 5.393 -0.617 7.622 1.00 0.00 C
259
+ ATOM 258 N THR A 34 8.002 3.551 8.763 1.00 0.00 N
260
+ ATOM 259 CA THR A 34 8.816 4.274 7.793 1.00 0.00 C
261
+ ATOM 260 C THR A 34 8.992 3.455 6.517 1.00 0.00 C
262
+ ATOM 261 CB THR A 34 10.199 4.625 8.374 1.00 0.00 C
263
+ ATOM 262 O THR A 34 8.715 2.254 6.502 1.00 0.00 O
264
+ ATOM 263 CG2 THR A 34 10.065 5.372 9.698 1.00 0.00 C
265
+ ATOM 264 OG1 THR A 34 10.939 3.418 8.593 1.00 0.00 O
266
+ ATOM 265 N GLY A 35 9.389 4.144 5.444 1.00 0.00 N
267
+ ATOM 266 CA GLY A 35 9.753 3.461 4.213 1.00 0.00 C
268
+ ATOM 267 C GLY A 35 10.833 2.414 4.408 1.00 0.00 C
269
+ ATOM 268 O GLY A 35 10.778 1.339 3.807 1.00 0.00 O
270
+ ATOM 269 N ALA A 36 11.806 2.669 5.267 1.00 0.00 N
271
+ ATOM 270 CA ALA A 36 12.876 1.714 5.545 1.00 0.00 C
272
+ ATOM 271 C ALA A 36 12.319 0.425 6.142 1.00 0.00 C
273
+ ATOM 272 CB ALA A 36 13.907 2.330 6.487 1.00 0.00 C
274
+ ATOM 273 O ALA A 36 12.707 -0.673 5.736 1.00 0.00 O
275
+ ATOM 274 N ASN A 37 11.425 0.539 7.083 1.00 0.00 N
276
+ ATOM 275 CA ASN A 37 10.828 -0.637 7.707 1.00 0.00 C
277
+ ATOM 276 C ASN A 37 9.950 -1.407 6.724 1.00 0.00 C
278
+ ATOM 277 CB ASN A 37 10.018 -0.236 8.941 1.00 0.00 C
279
+ ATOM 278 O ASN A 37 9.965 -2.639 6.706 1.00 0.00 O
280
+ ATOM 279 CG ASN A 37 10.892 0.032 10.151 1.00 0.00 C
281
+ ATOM 280 ND2 ASN A 37 10.291 0.563 11.210 1.00 0.00 N
282
+ ATOM 281 OD1 ASN A 37 12.097 -0.233 10.133 1.00 0.00 O
283
+ ATOM 282 N ALA A 38 9.213 -0.641 5.961 1.00 0.00 N
284
+ ATOM 283 CA ALA A 38 8.384 -1.289 4.949 1.00 0.00 C
285
+ ATOM 284 C ALA A 38 9.241 -2.049 3.941 1.00 0.00 C
286
+ ATOM 285 CB ALA A 38 7.514 -0.259 4.233 1.00 0.00 C
287
+ ATOM 286 O ALA A 38 8.929 -3.187 3.583 1.00 0.00 O
288
+ ATOM 287 N LYS A 39 10.332 -1.440 3.545 1.00 0.00 N
289
+ ATOM 288 CA LYS A 39 11.219 -2.072 2.572 1.00 0.00 C
290
+ ATOM 289 C LYS A 39 11.780 -3.384 3.110 1.00 0.00 C
291
+ ATOM 290 CB LYS A 39 12.362 -1.127 2.195 1.00 0.00 C
292
+ ATOM 291 O LYS A 39 11.849 -4.379 2.385 1.00 0.00 O
293
+ ATOM 292 CG LYS A 39 13.291 -1.677 1.125 1.00 0.00 C
294
+ ATOM 293 CD LYS A 39 14.363 -0.664 0.740 1.00 0.00 C
295
+ ATOM 294 CE LYS A 39 15.300 -1.217 -0.325 1.00 0.00 C
296
+ ATOM 295 NZ LYS A 39 16.330 -0.214 -0.731 1.00 0.00 N
297
+ ATOM 296 N LYS A 40 12.151 -3.442 4.350 1.00 0.00 N
298
+ ATOM 297 CA LYS A 40 12.707 -4.640 4.971 1.00 0.00 C
299
+ ATOM 298 C LYS A 40 11.756 -5.825 4.830 1.00 0.00 C
300
+ ATOM 299 CB LYS A 40 13.012 -4.386 6.448 1.00 0.00 C
301
+ ATOM 300 O LYS A 40 12.194 -6.957 4.616 1.00 0.00 O
302
+ ATOM 301 CG LYS A 40 14.265 -3.555 6.688 1.00 0.00 C
303
+ ATOM 302 CD LYS A 40 14.503 -3.321 8.174 1.00 0.00 C
304
+ ATOM 303 CE LYS A 40 15.706 -2.419 8.412 1.00 0.00 C
305
+ ATOM 304 NZ LYS A 40 15.880 -2.097 9.861 1.00 0.00 N
306
+ ATOM 305 N GLU A 41 10.504 -5.515 4.913 1.00 0.00 N
307
+ ATOM 306 CA GLU A 41 9.502 -6.571 4.808 1.00 0.00 C
308
+ ATOM 307 C GLU A 41 9.181 -6.884 3.349 1.00 0.00 C
309
+ ATOM 308 CB GLU A 41 8.224 -6.176 5.554 1.00 0.00 C
310
+ ATOM 309 O GLU A 41 9.090 -8.052 2.965 1.00 0.00 O
311
+ ATOM 310 CG GLU A 41 7.186 -7.286 5.625 1.00 0.00 C
312
+ ATOM 311 CD GLU A 41 7.703 -8.549 6.297 1.00 0.00 C
313
+ ATOM 312 OE1 GLU A 41 8.665 -8.462 7.093 1.00 0.00 O
314
+ ATOM 313 OE2 GLU A 41 7.140 -9.632 6.025 1.00 0.00 O
315
+ ATOM 314 N MET A 42 9.080 -5.909 2.516 1.00 0.00 N
316
+ ATOM 315 CA MET A 42 8.662 -6.084 1.129 1.00 0.00 C
317
+ ATOM 316 C MET A 42 9.712 -6.854 0.337 1.00 0.00 C
318
+ ATOM 317 CB MET A 42 8.400 -4.728 0.471 1.00 0.00 C
319
+ ATOM 318 O MET A 42 9.374 -7.652 -0.540 1.00 0.00 O
320
+ ATOM 319 CG MET A 42 7.177 -4.008 1.015 1.00 0.00 C
321
+ ATOM 320 SD MET A 42 7.019 -2.300 0.364 1.00 0.00 S
322
+ ATOM 321 CE MET A 42 6.599 -2.652 -1.365 1.00 0.00 C
323
+ ATOM 322 N VAL A 43 10.977 -6.740 0.620 1.00 0.00 N
324
+ ATOM 323 CA VAL A 43 12.060 -7.368 -0.131 1.00 0.00 C
325
+ ATOM 324 C VAL A 43 12.037 -8.878 0.094 1.00 0.00 C
326
+ ATOM 325 CB VAL A 43 13.436 -6.790 0.268 1.00 0.00 C
327
+ ATOM 326 O VAL A 43 12.622 -9.636 -0.682 1.00 0.00 O
328
+ ATOM 327 CG1 VAL A 43 13.532 -5.313 -0.109 1.00 0.00 C
329
+ ATOM 328 CG2 VAL A 43 13.681 -6.981 1.764 1.00 0.00 C
330
+ ATOM 329 N LYS A 44 11.385 -9.313 1.184 1.00 0.00 N
331
+ ATOM 330 CA LYS A 44 11.270 -10.749 1.423 1.00 0.00 C
332
+ ATOM 331 C LYS A 44 10.537 -11.441 0.277 1.00 0.00 C
333
+ ATOM 332 CB LYS A 44 10.550 -11.018 2.745 1.00 0.00 C
334
+ ATOM 333 O LYS A 44 10.632 -12.660 0.118 1.00 0.00 O
335
+ ATOM 334 CG LYS A 44 11.341 -10.602 3.976 1.00 0.00 C
336
+ ATOM 335 CD LYS A 44 10.555 -10.855 5.257 1.00 0.00 C
337
+ ATOM 336 CE LYS A 44 11.337 -10.420 6.488 1.00 0.00 C
338
+ ATOM 337 NZ LYS A 44 10.551 -10.621 7.743 1.00 0.00 N
339
+ ATOM 338 N SER A 45 9.808 -10.680 -0.555 1.00 0.00 N
340
+ ATOM 339 CA SER A 45 9.048 -11.227 -1.674 1.00 0.00 C
341
+ ATOM 340 C SER A 45 9.964 -11.600 -2.835 1.00 0.00 C
342
+ ATOM 341 CB SER A 45 7.994 -10.226 -2.147 1.00 0.00 C
343
+ ATOM 342 O SER A 45 9.564 -12.345 -3.733 1.00 0.00 O
344
+ ATOM 343 OG SER A 45 8.606 -9.094 -2.742 1.00 0.00 O
345
+ ATOM 344 N LYS A 46 11.090 -10.962 -2.871 1.00 0.00 N
346
+ ATOM 345 CA LYS A 46 12.109 -11.190 -3.893 1.00 0.00 C
347
+ ATOM 346 C LYS A 46 11.713 -10.542 -5.217 1.00 0.00 C
348
+ ATOM 347 CB LYS A 46 12.342 -12.688 -4.092 1.00 0.00 C
349
+ ATOM 348 O LYS A 46 12.349 -10.781 -6.245 1.00 0.00 O
350
+ ATOM 349 CG LYS A 46 12.754 -13.425 -2.825 1.00 0.00 C
351
+ ATOM 350 CD LYS A 46 14.055 -12.874 -2.257 1.00 0.00 C
352
+ ATOM 351 CE LYS A 46 14.527 -13.680 -1.054 1.00 0.00 C
353
+ ATOM 352 NZ LYS A 46 15.709 -13.051 -0.394 1.00 0.00 N
354
+ ATOM 353 N LEU A 47 10.708 -9.693 -5.151 1.00 0.00 N
355
+ ATOM 354 CA LEU A 47 10.419 -8.865 -6.318 1.00 0.00 C
356
+ ATOM 355 C LEU A 47 11.515 -7.827 -6.533 1.00 0.00 C
357
+ ATOM 356 CB LEU A 47 9.064 -8.169 -6.158 1.00 0.00 C
358
+ ATOM 357 O LEU A 47 12.169 -7.401 -5.579 1.00 0.00 O
359
+ ATOM 358 CG LEU A 47 7.826 -9.058 -6.283 1.00 0.00 C
360
+ ATOM 359 CD1 LEU A 47 6.571 -8.273 -5.915 1.00 0.00 C
361
+ ATOM 360 CD2 LEU A 47 7.714 -9.623 -7.696 1.00 0.00 C
362
+ ATOM 361 N PRO A 48 11.720 -7.505 -7.810 1.00 0.00 N
363
+ ATOM 362 CA PRO A 48 12.724 -6.473 -8.077 1.00 0.00 C
364
+ ATOM 363 C PRO A 48 12.406 -5.147 -7.387 1.00 0.00 C
365
+ ATOM 364 CB PRO A 48 12.677 -6.321 -9.600 1.00 0.00 C
366
+ ATOM 365 O PRO A 48 11.234 -4.805 -7.211 1.00 0.00 O
367
+ ATOM 366 CG PRO A 48 12.092 -7.604 -10.094 1.00 0.00 C
368
+ ATOM 367 CD PRO A 48 11.129 -8.117 -9.063 1.00 0.00 C
369
+ ATOM 368 N ASN A 49 13.417 -4.408 -7.130 1.00 0.00 N
370
+ ATOM 369 CA ASN A 49 13.276 -3.124 -6.454 1.00 0.00 C
371
+ ATOM 370 C ASN A 49 12.421 -2.154 -7.264 1.00 0.00 C
372
+ ATOM 371 CB ASN A 49 14.649 -2.511 -6.170 1.00 0.00 C
373
+ ATOM 372 O ASN A 49 11.697 -1.334 -6.698 1.00 0.00 O
374
+ ATOM 373 CG ASN A 49 15.363 -3.187 -5.016 1.00 0.00 C
375
+ ATOM 374 ND2 ASN A 49 16.680 -3.030 -4.960 1.00 0.00 N
376
+ ATOM 375 OD1 ASN A 49 14.735 -3.845 -4.182 1.00 0.00 O
377
+ ATOM 376 N THR A 50 12.523 -2.243 -8.495 1.00 0.00 N
378
+ ATOM 377 CA THR A 50 11.739 -1.355 -9.346 1.00 0.00 C
379
+ ATOM 378 C THR A 50 10.246 -1.633 -9.187 1.00 0.00 C
380
+ ATOM 379 CB THR A 50 12.136 -1.504 -10.825 1.00 0.00 C
381
+ ATOM 380 O THR A 50 9.433 -0.707 -9.195 1.00 0.00 O
382
+ ATOM 381 CG2 THR A 50 13.575 -1.051 -11.056 1.00 0.00 C
383
+ ATOM 382 OG1 THR A 50 12.011 -2.878 -11.212 1.00 0.00 O
384
+ ATOM 383 N VAL A 51 9.940 -2.853 -9.027 1.00 0.00 N
385
+ ATOM 384 CA VAL A 51 8.547 -3.239 -8.830 1.00 0.00 C
386
+ ATOM 385 C VAL A 51 8.086 -2.818 -7.438 1.00 0.00 C
387
+ ATOM 386 CB VAL A 51 8.348 -4.759 -9.021 1.00 0.00 C
388
+ ATOM 387 O VAL A 51 6.996 -2.260 -7.280 1.00 0.00 O
389
+ ATOM 388 CG1 VAL A 51 6.938 -5.175 -8.605 1.00 0.00 C
390
+ ATOM 389 CG2 VAL A 51 8.617 -5.155 -10.472 1.00 0.00 C
391
+ ATOM 390 N LEU A 52 8.948 -3.043 -6.488 1.00 0.00 N
392
+ ATOM 391 CA LEU A 52 8.613 -2.670 -5.119 1.00 0.00 C
393
+ ATOM 392 C LEU A 52 8.459 -1.158 -4.989 1.00 0.00 C
394
+ ATOM 393 CB LEU A 52 9.686 -3.170 -4.149 1.00 0.00 C
395
+ ATOM 394 O LEU A 52 7.620 -0.678 -4.224 1.00 0.00 O
396
+ ATOM 395 CG LEU A 52 9.796 -4.687 -3.983 1.00 0.00 C
397
+ ATOM 396 CD1 LEU A 52 10.928 -5.034 -3.024 1.00 0.00 C
398
+ ATOM 397 CD2 LEU A 52 8.474 -5.268 -3.491 1.00 0.00 C
399
+ ATOM 398 N GLY A 53 9.257 -0.367 -5.729 1.00 0.00 N
400
+ ATOM 399 CA GLY A 53 9.084 1.077 -5.777 1.00 0.00 C
401
+ ATOM 400 C GLY A 53 7.728 1.497 -6.312 1.00 0.00 C
402
+ ATOM 401 O GLY A 53 7.105 2.420 -5.784 1.00 0.00 O
403
+ ATOM 402 N LYS A 54 7.250 0.827 -7.323 1.00 0.00 N
404
+ ATOM 403 CA LYS A 54 5.919 1.103 -7.857 1.00 0.00 C
405
+ ATOM 404 C LYS A 54 4.837 0.768 -6.835 1.00 0.00 C
406
+ ATOM 405 CB LYS A 54 5.684 0.317 -9.147 1.00 0.00 C
407
+ ATOM 406 O LYS A 54 3.877 1.523 -6.670 1.00 0.00 O
408
+ ATOM 407 CG LYS A 54 6.472 0.837 -10.341 1.00 0.00 C
409
+ ATOM 408 CD LYS A 54 6.230 -0.013 -11.582 1.00 0.00 C
410
+ ATOM 409 CE LYS A 54 7.090 0.447 -12.752 1.00 0.00 C
411
+ ATOM 410 NZ LYS A 54 6.868 -0.391 -13.967 1.00 0.00 N
412
+ ATOM 411 N ILE A 55 5.066 -0.357 -6.206 1.00 0.00 N
413
+ ATOM 412 CA ILE A 55 4.101 -0.789 -5.201 1.00 0.00 C
414
+ ATOM 413 C ILE A 55 4.066 0.216 -4.053 1.00 0.00 C
415
+ ATOM 414 CB ILE A 55 4.434 -2.201 -4.669 1.00 0.00 C
416
+ ATOM 415 O ILE A 55 2.990 0.593 -3.582 1.00 0.00 O
417
+ ATOM 416 CG1 ILE A 55 4.151 -3.258 -5.744 1.00 0.00 C
418
+ ATOM 417 CG2 ILE A 55 3.645 -2.495 -3.390 1.00 0.00 C
419
+ ATOM 418 CD1 ILE A 55 4.654 -4.651 -5.390 1.00 0.00 C
420
+ ATOM 419 N TRP A 56 5.162 0.745 -3.611 1.00 0.00 N
421
+ ATOM 420 CA TRP A 56 5.230 1.776 -2.580 1.00 0.00 C
422
+ ATOM 421 C TRP A 56 4.457 3.021 -3.004 1.00 0.00 C
423
+ ATOM 422 CB TRP A 56 6.686 2.141 -2.280 1.00 0.00 C
424
+ ATOM 423 O TRP A 56 3.683 3.575 -2.221 1.00 0.00 O
425
+ ATOM 424 CG TRP A 56 6.843 3.341 -1.395 1.00 0.00 C
426
+ ATOM 425 CD1 TRP A 56 7.032 4.637 -1.790 1.00 0.00 C
427
+ ATOM 426 CD2 TRP A 56 6.829 3.355 0.035 1.00 0.00 C
428
+ ATOM 427 CE2 TRP A 56 7.014 4.695 0.442 1.00 0.00 C
429
+ ATOM 428 CE3 TRP A 56 6.677 2.364 1.014 1.00 0.00 C
430
+ ATOM 429 NE1 TRP A 56 7.135 5.455 -0.689 1.00 0.00 N
431
+ ATOM 430 CH2 TRP A 56 6.900 4.080 2.725 1.00 0.00 C
432
+ ATOM 431 CZ2 TRP A 56 7.051 5.069 1.788 1.00 0.00 C
433
+ ATOM 432 CZ3 TRP A 56 6.714 2.738 2.353 1.00 0.00 C
434
+ ATOM 433 N LYS A 57 4.618 3.450 -4.240 1.00 0.00 N
435
+ ATOM 434 CA LYS A 57 3.951 4.655 -4.728 1.00 0.00 C
436
+ ATOM 435 C LYS A 57 2.435 4.485 -4.723 1.00 0.00 C
437
+ ATOM 436 CB LYS A 57 4.436 5.002 -6.137 1.00 0.00 C
438
+ ATOM 437 O LYS A 57 1.702 5.417 -4.386 1.00 0.00 O
439
+ ATOM 438 CG LYS A 57 5.845 5.575 -6.183 1.00 0.00 C
440
+ ATOM 439 CD LYS A 57 6.263 5.915 -7.609 1.00 0.00 C
441
+ ATOM 440 CE LYS A 57 7.690 6.445 -7.662 1.00 0.00 C
442
+ ATOM 441 NZ LYS A 57 8.136 6.695 -9.065 1.00 0.00 N
443
+ ATOM 442 N LEU A 58 2.016 3.275 -5.009 1.00 0.00 N
444
+ ATOM 443 CA LEU A 58 0.586 2.991 -5.029 1.00 0.00 C
445
+ ATOM 444 C LEU A 58 0.036 2.869 -3.612 1.00 0.00 C
446
+ ATOM 445 CB LEU A 58 0.305 1.704 -5.809 1.00 0.00 C
447
+ ATOM 446 O LEU A 58 -1.085 3.302 -3.336 1.00 0.00 O
448
+ ATOM 447 CG LEU A 58 0.515 1.770 -7.323 1.00 0.00 C
449
+ ATOM 448 CD1 LEU A 58 0.466 0.371 -7.926 1.00 0.00 C
450
+ ATOM 449 CD2 LEU A 58 -0.529 2.674 -7.969 1.00 0.00 C
451
+ ATOM 450 N ALA A 59 0.827 2.313 -2.711 1.00 0.00 N
452
+ ATOM 451 CA ALA A 59 0.346 1.976 -1.375 1.00 0.00 C
453
+ ATOM 452 C ALA A 59 0.359 3.198 -0.461 1.00 0.00 C
454
+ ATOM 453 CB ALA A 59 1.192 0.856 -0.772 1.00 0.00 C
455
+ ATOM 454 O ALA A 59 -0.410 3.270 0.501 1.00 0.00 O
456
+ ATOM 455 N ASP A 60 1.378 4.088 -0.641 1.00 0.00 N
457
+ ATOM 456 CA ASP A 60 1.426 5.333 0.120 1.00 0.00 C
458
+ ATOM 457 C ASP A 60 0.374 6.323 -0.378 1.00 0.00 C
459
+ ATOM 458 CB ASP A 60 2.819 5.961 0.038 1.00 0.00 C
460
+ ATOM 459 O ASP A 60 0.714 7.371 -0.931 1.00 0.00 O
461
+ ATOM 460 CG ASP A 60 2.965 7.198 0.906 1.00 0.00 C
462
+ ATOM 461 OD1 ASP A 60 2.204 7.349 1.886 1.00 0.00 O
463
+ ATOM 462 OD2 ASP A 60 3.846 8.032 0.605 1.00 0.00 O
464
+ ATOM 463 N VAL A 61 -0.876 6.029 -0.117 1.00 0.00 N
465
+ ATOM 464 CA VAL A 61 -2.007 6.682 -0.768 1.00 0.00 C
466
+ ATOM 465 C VAL A 61 -2.005 8.173 -0.434 1.00 0.00 C
467
+ ATOM 466 CB VAL A 61 -3.350 6.043 -0.348 1.00 0.00 C
468
+ ATOM 467 O VAL A 61 -2.215 9.012 -1.312 1.00 0.00 O
469
+ ATOM 468 CG1 VAL A 61 -4.525 6.810 -0.953 1.00 0.00 C
470
+ ATOM 469 CG2 VAL A 61 -3.396 4.574 -0.765 1.00 0.00 C
471
+ ATOM 470 N ASP A 62 -1.663 8.590 0.767 1.00 0.00 N
472
+ ATOM 471 CA ASP A 62 -1.720 9.999 1.146 1.00 0.00 C
473
+ ATOM 472 C ASP A 62 -0.362 10.671 0.967 1.00 0.00 C
474
+ ATOM 473 CB ASP A 62 -2.194 10.146 2.593 1.00 0.00 C
475
+ ATOM 474 O ASP A 62 -0.181 11.828 1.349 1.00 0.00 O
476
+ ATOM 475 CG ASP A 62 -1.324 9.387 3.581 1.00 0.00 C
477
+ ATOM 476 OD1 ASP A 62 -0.251 8.884 3.188 1.00 0.00 O
478
+ ATOM 477 OD2 ASP A 62 -1.718 9.291 4.764 1.00 0.00 O
479
+ ATOM 478 N LYS A 63 0.611 9.953 0.468 1.00 0.00 N
480
+ ATOM 479 CA LYS A 63 1.904 10.463 0.021 1.00 0.00 C
481
+ ATOM 480 C LYS A 63 2.674 11.096 1.177 1.00 0.00 C
482
+ ATOM 481 CB LYS A 63 1.721 11.480 -1.106 1.00 0.00 C
483
+ ATOM 482 O LYS A 63 3.239 12.182 1.032 1.00 0.00 O
484
+ ATOM 483 CG LYS A 63 0.936 10.949 -2.296 1.00 0.00 C
485
+ ATOM 484 CD LYS A 63 1.643 9.769 -2.951 1.00 0.00 C
486
+ ATOM 485 CE LYS A 63 0.893 9.278 -4.181 1.00 0.00 C
487
+ ATOM 486 NZ LYS A 63 1.413 7.962 -4.659 1.00 0.00 N
488
+ ATOM 487 N ASP A 64 2.661 10.517 2.352 1.00 0.00 N
489
+ ATOM 488 CA ASP A 64 3.359 11.104 3.492 1.00 0.00 C
490
+ ATOM 489 C ASP A 64 4.651 10.346 3.794 1.00 0.00 C
491
+ ATOM 490 CB ASP A 64 2.456 11.117 4.726 1.00 0.00 C
492
+ ATOM 491 O ASP A 64 5.346 10.655 4.763 1.00 0.00 O
493
+ ATOM 492 CG ASP A 64 2.119 9.723 5.228 1.00 0.00 C
494
+ ATOM 493 OD1 ASP A 64 2.489 8.730 4.567 1.00 0.00 O
495
+ ATOM 494 OD2 ASP A 64 1.474 9.619 6.295 1.00 0.00 O
496
+ ATOM 495 N GLY A 65 5.004 9.429 2.940 1.00 0.00 N
497
+ ATOM 496 CA GLY A 65 6.262 8.706 3.040 1.00 0.00 C
498
+ ATOM 497 C GLY A 65 6.246 7.622 4.100 1.00 0.00 C
499
+ ATOM 498 O GLY A 65 7.288 7.050 4.427 1.00 0.00 O
500
+ ATOM 499 N LEU A 66 5.023 7.429 4.673 1.00 0.00 N
501
+ ATOM 500 CA LEU A 66 4.802 6.413 5.695 1.00 0.00 C
502
+ ATOM 501 C LEU A 66 3.653 5.489 5.305 1.00 0.00 C
503
+ ATOM 502 CB LEU A 66 4.508 7.068 7.048 1.00 0.00 C
504
+ ATOM 503 O LEU A 66 2.853 5.823 4.427 1.00 0.00 O
505
+ ATOM 504 CG LEU A 66 5.551 8.062 7.560 1.00 0.00 C
506
+ ATOM 505 CD1 LEU A 66 5.000 8.843 8.748 1.00 0.00 C
507
+ ATOM 506 CD2 LEU A 66 6.838 7.338 7.941 1.00 0.00 C
508
+ ATOM 507 N LEU A 67 3.631 4.338 5.922 1.00 0.00 N
509
+ ATOM 508 CA LEU A 67 2.488 3.451 5.728 1.00 0.00 C
510
+ ATOM 509 C LEU A 67 1.772 3.190 7.049 1.00 0.00 C
511
+ ATOM 510 CB LEU A 67 2.936 2.127 5.107 1.00 0.00 C
512
+ ATOM 511 O LEU A 67 2.403 2.810 8.038 1.00 0.00 O
513
+ ATOM 512 CG LEU A 67 3.581 2.211 3.723 1.00 0.00 C
514
+ ATOM 513 CD1 LEU A 67 3.905 0.814 3.203 1.00 0.00 C
515
+ ATOM 514 CD2 LEU A 67 2.666 2.950 2.751 1.00 0.00 C
516
+ ATOM 515 N ASP A 68 0.501 3.397 7.116 1.00 0.00 N
517
+ ATOM 516 CA ASP A 68 -0.273 2.858 8.231 1.00 0.00 C
518
+ ATOM 517 C ASP A 68 -0.674 1.409 7.970 1.00 0.00 C
519
+ ATOM 518 CB ASP A 68 -1.519 3.712 8.480 1.00 0.00 C
520
+ ATOM 519 O ASP A 68 -0.259 0.813 6.973 1.00 0.00 O
521
+ ATOM 520 CG ASP A 68 -2.476 3.724 7.301 1.00 0.00 C
522
+ ATOM 521 OD1 ASP A 68 -2.496 2.746 6.522 1.00 0.00 O
523
+ ATOM 522 OD2 ASP A 68 -3.215 4.721 7.148 1.00 0.00 O
524
+ ATOM 523 N ASP A 69 -1.509 0.840 8.811 1.00 0.00 N
525
+ ATOM 524 CA ASP A 69 -1.790 -0.589 8.721 1.00 0.00 C
526
+ ATOM 525 C ASP A 69 -2.617 -0.910 7.477 1.00 0.00 C
527
+ ATOM 526 CB ASP A 69 -2.519 -1.073 9.976 1.00 0.00 C
528
+ ATOM 527 O ASP A 69 -2.432 -1.958 6.855 1.00 0.00 O
529
+ ATOM 528 CG ASP A 69 -3.801 -0.305 10.250 1.00 0.00 C
530
+ ATOM 529 OD1 ASP A 69 -3.942 0.839 9.766 1.00 0.00 O
531
+ ATOM 530 OD2 ASP A 69 -4.676 -0.848 10.957 1.00 0.00 O
532
+ ATOM 531 N GLU A 70 -3.487 -0.023 7.030 1.00 0.00 N
533
+ ATOM 532 CA GLU A 70 -4.272 -0.263 5.823 1.00 0.00 C
534
+ ATOM 533 C GLU A 70 -3.408 -0.147 4.570 1.00 0.00 C
535
+ ATOM 534 CB GLU A 70 -5.448 0.712 5.744 1.00 0.00 C
536
+ ATOM 535 O GLU A 70 -3.520 -0.965 3.655 1.00 0.00 O
537
+ ATOM 536 CG GLU A 70 -6.479 0.525 6.847 1.00 0.00 C
538
+ ATOM 537 CD GLU A 70 -7.640 1.504 6.756 1.00 0.00 C
539
+ ATOM 538 OE1 GLU A 70 -7.507 2.541 6.068 1.00 0.00 O
540
+ ATOM 539 OE2 GLU A 70 -8.690 1.230 7.379 1.00 0.00 O
541
+ ATOM 540 N GLU A 71 -2.499 0.861 4.574 1.00 0.00 N
542
+ ATOM 541 CA GLU A 71 -1.586 1.028 3.448 1.00 0.00 C
543
+ ATOM 542 C GLU A 71 -0.583 -0.119 3.376 1.00 0.00 C
544
+ ATOM 543 CB GLU A 71 -0.848 2.367 3.547 1.00 0.00 C
545
+ ATOM 544 O GLU A 71 -0.231 -0.576 2.286 1.00 0.00 O
546
+ ATOM 545 CG GLU A 71 -1.730 3.577 3.276 1.00 0.00 C
547
+ ATOM 546 CD GLU A 71 -1.008 4.900 3.464 1.00 0.00 C
548
+ ATOM 547 OE1 GLU A 71 -0.136 4.994 4.357 1.00 0.00 O
549
+ ATOM 548 OE2 GLU A 71 -1.316 5.852 2.713 1.00 0.00 O
550
+ ATOM 549 N PHE A 72 -0.177 -0.597 4.522 1.00 0.00 N
551
+ ATOM 550 CA PHE A 72 0.719 -1.746 4.556 1.00 0.00 C
552
+ ATOM 551 C PHE A 72 0.023 -2.991 4.018 1.00 0.00 C
553
+ ATOM 552 CB PHE A 72 1.217 -1.998 5.983 1.00 0.00 C
554
+ ATOM 553 O PHE A 72 0.622 -3.771 3.275 1.00 0.00 O
555
+ ATOM 554 CG PHE A 72 2.152 -3.172 6.101 1.00 0.00 C
556
+ ATOM 555 CD1 PHE A 72 3.471 -3.074 5.678 1.00 0.00 C
557
+ ATOM 556 CD2 PHE A 72 1.709 -4.376 6.635 1.00 0.00 C
558
+ ATOM 557 CE1 PHE A 72 4.338 -4.159 5.787 1.00 0.00 C
559
+ ATOM 558 CE2 PHE A 72 2.569 -5.464 6.746 1.00 0.00 C
560
+ ATOM 559 CZ PHE A 72 3.883 -5.354 6.320 1.00 0.00 C
561
+ ATOM 560 N ALA A 73 -1.247 -3.167 4.374 1.00 0.00 N
562
+ ATOM 561 CA ALA A 73 -2.022 -4.289 3.852 1.00 0.00 C
563
+ ATOM 562 C ALA A 73 -2.172 -4.193 2.336 1.00 0.00 C
564
+ ATOM 563 CB ALA A 73 -3.395 -4.344 4.516 1.00 0.00 C
565
+ ATOM 564 O ALA A 73 -2.052 -5.196 1.629 1.00 0.00 O
566
+ ATOM 565 N LEU A 74 -2.379 -3.016 1.863 1.00 0.00 N
567
+ ATOM 566 CA LEU A 74 -2.465 -2.790 0.425 1.00 0.00 C
568
+ ATOM 567 C LEU A 74 -1.146 -3.133 -0.259 1.00 0.00 C
569
+ ATOM 568 CB LEU A 74 -2.841 -1.335 0.132 1.00 0.00 C
570
+ ATOM 569 O LEU A 74 -1.136 -3.800 -1.297 1.00 0.00 O
571
+ ATOM 570 CG LEU A 74 -2.819 -0.912 -1.338 1.00 0.00 C
572
+ ATOM 571 CD1 LEU A 74 -3.774 -1.777 -2.153 1.00 0.00 C
573
+ ATOM 572 CD2 LEU A 74 -3.177 0.565 -1.474 1.00 0.00 C
574
+ ATOM 573 N ALA A 75 -0.046 -2.688 0.275 1.00 0.00 N
575
+ ATOM 574 CA ALA A 75 1.259 -3.010 -0.296 1.00 0.00 C
576
+ ATOM 575 C ALA A 75 1.441 -4.520 -0.431 1.00 0.00 C
577
+ ATOM 576 CB ALA A 75 2.376 -2.416 0.557 1.00 0.00 C
578
+ ATOM 577 O ALA A 75 1.866 -5.009 -1.479 1.00 0.00 O
579
+ ATOM 578 N ASN A 76 1.079 -5.248 0.595 1.00 0.00 N
580
+ ATOM 579 CA ASN A 76 1.236 -6.698 0.586 1.00 0.00 C
581
+ ATOM 580 C ASN A 76 0.288 -7.358 -0.413 1.00 0.00 C
582
+ ATOM 581 CB ASN A 76 1.014 -7.271 1.987 1.00 0.00 C
583
+ ATOM 582 O ASN A 76 0.648 -8.345 -1.056 1.00 0.00 O
584
+ ATOM 583 CG ASN A 76 2.231 -7.123 2.878 1.00 0.00 C
585
+ ATOM 584 ND2 ASN A 76 2.133 -6.254 3.876 1.00 0.00 N
586
+ ATOM 585 OD1 ASN A 76 3.252 -7.784 2.670 1.00 0.00 O
587
+ ATOM 586 N HIS A 77 -0.879 -6.819 -0.497 1.00 0.00 N
588
+ ATOM 587 CA HIS A 77 -1.809 -7.319 -1.503 1.00 0.00 C
589
+ ATOM 588 C HIS A 77 -1.245 -7.149 -2.909 1.00 0.00 C
590
+ ATOM 589 CB HIS A 77 -3.158 -6.605 -1.389 1.00 0.00 C
591
+ ATOM 590 O HIS A 77 -1.331 -8.064 -3.732 1.00 0.00 O
592
+ ATOM 591 CG HIS A 77 -4.164 -7.056 -2.400 1.00 0.00 C
593
+ ATOM 592 CD2 HIS A 77 -4.487 -6.555 -3.615 1.00 0.00 C
594
+ ATOM 593 ND1 HIS A 77 -4.978 -8.150 -2.203 1.00 0.00 N
595
+ ATOM 594 CE1 HIS A 77 -5.760 -8.305 -3.258 1.00 0.00 C
596
+ ATOM 595 NE2 HIS A 77 -5.482 -7.350 -4.129 1.00 0.00 N
597
+ ATOM 596 N LEU A 78 -0.694 -5.989 -3.195 1.00 0.00 N
598
+ ATOM 597 CA LEU A 78 -0.121 -5.717 -4.509 1.00 0.00 C
599
+ ATOM 598 C LEU A 78 1.083 -6.614 -4.774 1.00 0.00 C
600
+ ATOM 599 CB LEU A 78 0.290 -4.247 -4.620 1.00 0.00 C
601
+ ATOM 600 O LEU A 78 1.285 -7.073 -5.901 1.00 0.00 O
602
+ ATOM 601 CG LEU A 78 -0.848 -3.224 -4.637 1.00 0.00 C
603
+ ATOM 602 CD1 LEU A 78 -0.287 -1.807 -4.583 1.00 0.00 C
604
+ ATOM 603 CD2 LEU A 78 -1.718 -3.413 -5.875 1.00 0.00 C
605
+ ATOM 604 N ILE A 79 1.868 -6.880 -3.774 1.00 0.00 N
606
+ ATOM 605 CA ILE A 79 2.968 -7.831 -3.898 1.00 0.00 C
607
+ ATOM 606 C ILE A 79 2.423 -9.203 -4.285 1.00 0.00 C
608
+ ATOM 607 CB ILE A 79 3.782 -7.928 -2.588 1.00 0.00 C
609
+ ATOM 608 O ILE A 79 2.935 -9.845 -5.205 1.00 0.00 O
610
+ ATOM 609 CG1 ILE A 79 4.635 -6.669 -2.395 1.00 0.00 C
611
+ ATOM 610 CG2 ILE A 79 4.655 -9.186 -2.586 1.00 0.00 C
612
+ ATOM 611 CD1 ILE A 79 5.252 -6.546 -1.008 1.00 0.00 C
613
+ ATOM 612 N LYS A 80 1.382 -9.652 -3.601 1.00 0.00 N
614
+ ATOM 613 CA LYS A 80 0.775 -10.948 -3.889 1.00 0.00 C
615
+ ATOM 614 C LYS A 80 0.252 -11.005 -5.320 1.00 0.00 C
616
+ ATOM 615 CB LYS A 80 -0.358 -11.241 -2.904 1.00 0.00 C
617
+ ATOM 616 O LYS A 80 0.458 -11.996 -6.024 1.00 0.00 O
618
+ ATOM 617 CG LYS A 80 -1.007 -12.603 -3.095 1.00 0.00 C
619
+ ATOM 618 CD LYS A 80 -2.071 -12.869 -2.038 1.00 0.00 C
620
+ ATOM 619 CE LYS A 80 -2.782 -14.194 -2.279 1.00 0.00 C
621
+ ATOM 620 NZ LYS A 80 -3.870 -14.429 -1.281 1.00 0.00 N
622
+ ATOM 621 N VAL A 81 -0.374 -9.972 -5.758 1.00 0.00 N
623
+ ATOM 622 CA VAL A 81 -0.925 -9.895 -7.107 1.00 0.00 C
624
+ ATOM 623 C VAL A 81 0.203 -9.991 -8.132 1.00 0.00 C
625
+ ATOM 624 CB VAL A 81 -1.726 -8.591 -7.318 1.00 0.00 C
626
+ ATOM 625 O VAL A 81 0.090 -10.717 -9.123 1.00 0.00 O
627
+ ATOM 626 CG1 VAL A 81 -1.998 -8.358 -8.803 1.00 0.00 C
628
+ ATOM 627 CG2 VAL A 81 -3.037 -8.639 -6.534 1.00 0.00 C
629
+ ATOM 628 N LYS A 82 1.246 -9.256 -7.845 1.00 0.00 N
630
+ ATOM 629 CA LYS A 82 2.382 -9.286 -8.763 1.00 0.00 C
631
+ ATOM 630 C LYS A 82 3.030 -10.667 -8.790 1.00 0.00 C
632
+ ATOM 631 CB LYS A 82 3.415 -8.229 -8.373 1.00 0.00 C
633
+ ATOM 632 O LYS A 82 3.384 -11.172 -9.857 1.00 0.00 O
634
+ ATOM 633 CG LYS A 82 4.587 -8.124 -9.338 1.00 0.00 C
635
+ ATOM 634 CD LYS A 82 4.121 -7.808 -10.753 1.00 0.00 C
636
+ ATOM 635 CE LYS A 82 5.296 -7.646 -11.706 1.00 0.00 C
637
+ ATOM 636 NZ LYS A 82 4.850 -7.594 -13.131 1.00 0.00 N
638
+ ATOM 637 N LEU A 83 3.205 -11.323 -7.667 1.00 0.00 N
639
+ ATOM 638 CA LEU A 83 3.794 -12.655 -7.585 1.00 0.00 C
640
+ ATOM 639 C LEU A 83 2.927 -13.678 -8.313 1.00 0.00 C
641
+ ATOM 640 CB LEU A 83 3.977 -13.072 -6.124 1.00 0.00 C
642
+ ATOM 641 O LEU A 83 3.437 -14.679 -8.824 1.00 0.00 O
643
+ ATOM 642 CG LEU A 83 5.101 -12.374 -5.356 1.00 0.00 C
644
+ ATOM 643 CD1 LEU A 83 5.017 -12.711 -3.871 1.00 0.00 C
645
+ ATOM 644 CD2 LEU A 83 6.461 -12.768 -5.922 1.00 0.00 C
646
+ ATOM 645 N GLU A 84 1.620 -13.461 -8.408 1.00 0.00 N
647
+ ATOM 646 CA GLU A 84 0.706 -14.361 -9.107 1.00 0.00 C
648
+ ATOM 647 C GLU A 84 0.746 -14.126 -10.615 1.00 0.00 C
649
+ ATOM 648 CB GLU A 84 -0.722 -14.188 -8.585 1.00 0.00 C
650
+ ATOM 649 O GLU A 84 0.047 -14.802 -11.371 1.00 0.00 O
651
+ ATOM 650 CG GLU A 84 -0.929 -14.716 -7.173 1.00 0.00 C
652
+ ATOM 651 CD GLU A 84 -2.302 -14.390 -6.607 1.00 0.00 C
653
+ ATOM 652 OE1 GLU A 84 -3.071 -13.652 -7.263 1.00 0.00 O
654
+ ATOM 653 OE2 GLU A 84 -2.611 -14.877 -5.496 1.00 0.00 O
655
+ ATOM 654 N GLY A 85 1.500 -13.133 -11.014 1.00 0.00 N
656
+ ATOM 655 CA GLY A 85 1.735 -12.949 -12.437 1.00 0.00 C
657
+ ATOM 656 C GLY A 85 0.872 -11.862 -13.050 1.00 0.00 C
658
+ ATOM 657 O GLY A 85 0.849 -11.695 -14.270 1.00 0.00 O
659
+ ATOM 658 N HIS A 86 0.223 -11.125 -12.228 1.00 0.00 N
660
+ ATOM 659 CA HIS A 86 -0.643 -10.067 -12.736 1.00 0.00 C
661
+ ATOM 660 C HIS A 86 0.087 -8.729 -12.774 1.00 0.00 C
662
+ ATOM 661 CB HIS A 86 -1.905 -9.952 -11.880 1.00 0.00 C
663
+ ATOM 662 O HIS A 86 1.060 -8.526 -12.044 1.00 0.00 O
664
+ ATOM 663 CG HIS A 86 -2.700 -11.216 -11.809 1.00 0.00 C
665
+ ATOM 664 CD2 HIS A 86 -2.828 -12.133 -10.820 1.00 0.00 C
666
+ ATOM 665 ND1 HIS A 86 -3.485 -11.661 -12.851 1.00 0.00 N
667
+ ATOM 666 CE1 HIS A 86 -4.063 -12.799 -12.505 1.00 0.00 C
668
+ ATOM 667 NE2 HIS A 86 -3.681 -13.107 -11.278 1.00 0.00 N
669
+ ATOM 668 N GLU A 87 -0.391 -7.843 -13.594 1.00 0.00 N
670
+ ATOM 669 CA GLU A 87 0.198 -6.511 -13.698 1.00 0.00 C
671
+ ATOM 670 C GLU A 87 -0.334 -5.586 -12.608 1.00 0.00 C
672
+ ATOM 671 CB GLU A 87 -0.075 -5.909 -15.079 1.00 0.00 C
673
+ ATOM 672 O GLU A 87 -1.490 -5.703 -12.197 1.00 0.00 O
674
+ ATOM 673 CG GLU A 87 0.640 -6.627 -16.215 1.00 0.00 C
675
+ ATOM 674 CD GLU A 87 2.155 -6.532 -16.126 1.00 0.00 C
676
+ ATOM 675 OE1 GLU A 87 2.679 -5.427 -15.865 1.00 0.00 O
677
+ ATOM 676 OE2 GLU A 87 2.821 -7.573 -16.321 1.00 0.00 O
678
+ ATOM 677 N LEU A 88 0.523 -4.768 -12.151 1.00 0.00 N
679
+ ATOM 678 CA LEU A 88 0.095 -3.718 -11.234 1.00 0.00 C
680
+ ATOM 679 C LEU A 88 -0.688 -2.637 -11.971 1.00 0.00 C
681
+ ATOM 680 CB LEU A 88 1.305 -3.097 -10.530 1.00 0.00 C
682
+ ATOM 681 O LEU A 88 -0.397 -2.334 -13.130 1.00 0.00 O
683
+ ATOM 682 CG LEU A 88 2.099 -4.020 -9.605 1.00 0.00 C
684
+ ATOM 683 CD1 LEU A 88 3.392 -3.345 -9.164 1.00 0.00 C
685
+ ATOM 684 CD2 LEU A 88 1.257 -4.417 -8.396 1.00 0.00 C
686
+ ATOM 685 N PRO A 89 -1.723 -2.108 -11.394 1.00 0.00 N
687
+ ATOM 686 CA PRO A 89 -2.414 -0.985 -12.032 1.00 0.00 C
688
+ ATOM 687 C PRO A 89 -1.557 0.278 -12.089 1.00 0.00 C
689
+ ATOM 688 CB PRO A 89 -3.641 -0.773 -11.141 1.00 0.00 C
690
+ ATOM 689 O PRO A 89 -0.657 0.456 -11.265 1.00 0.00 O
691
+ ATOM 690 CG PRO A 89 -3.202 -1.206 -9.779 1.00 0.00 C
692
+ ATOM 691 CD PRO A 89 -2.232 -2.343 -9.929 1.00 0.00 C
693
+ ATOM 692 N ALA A 90 -1.805 1.171 -13.093 1.00 0.00 N
694
+ ATOM 693 CA ALA A 90 -1.133 2.465 -13.169 1.00 0.00 C
695
+ ATOM 694 C ALA A 90 -1.593 3.389 -12.046 1.00 0.00 C
696
+ ATOM 695 CB ALA A 90 -1.384 3.117 -14.527 1.00 0.00 C
697
+ ATOM 696 O ALA A 90 -0.797 4.154 -11.497 1.00 0.00 O
698
+ ATOM 697 N ASP A 91 -2.875 3.347 -11.688 1.00 0.00 N
699
+ ATOM 698 CA ASP A 91 -3.509 4.070 -10.590 1.00 0.00 C
700
+ ATOM 699 C ASP A 91 -4.390 3.142 -9.757 1.00 0.00 C
701
+ ATOM 700 CB ASP A 91 -4.337 5.241 -11.124 1.00 0.00 C
702
+ ATOM 701 O ASP A 91 -4.974 2.192 -10.285 1.00 0.00 O
703
+ ATOM 702 CG ASP A 91 -3.496 6.284 -11.838 1.00 0.00 C
704
+ ATOM 703 OD1 ASP A 91 -2.575 6.856 -11.216 1.00 0.00 O
705
+ ATOM 704 OD2 ASP A 91 -3.759 6.539 -13.034 1.00 0.00 O
706
+ ATOM 705 N LEU A 92 -4.475 3.495 -8.559 1.00 0.00 N
707
+ ATOM 706 CA LEU A 92 -5.212 2.626 -7.649 1.00 0.00 C
708
+ ATOM 707 C LEU A 92 -6.709 2.684 -7.935 1.00 0.00 C
709
+ ATOM 708 CB LEU A 92 -4.942 3.020 -6.195 1.00 0.00 C
710
+ ATOM 709 O LEU A 92 -7.324 3.749 -7.833 1.00 0.00 O
711
+ ATOM 710 CG LEU A 92 -5.332 1.993 -5.130 1.00 0.00 C
712
+ ATOM 711 CD1 LEU A 92 -4.474 0.740 -5.264 1.00 0.00 C
713
+ ATOM 712 CD2 LEU A 92 -5.198 2.593 -3.735 1.00 0.00 C
714
+ ATOM 713 N PRO A 93 -7.307 1.542 -8.400 1.00 0.00 N
715
+ ATOM 714 CA PRO A 93 -8.765 1.529 -8.541 1.00 0.00 C
716
+ ATOM 715 C PRO A 93 -9.487 1.708 -7.207 1.00 0.00 C
717
+ ATOM 716 CB PRO A 93 -9.051 0.147 -9.135 1.00 0.00 C
718
+ ATOM 717 O PRO A 93 -8.938 1.373 -6.154 1.00 0.00 O
719
+ ATOM 718 CG PRO A 93 -7.876 -0.689 -8.740 1.00 0.00 C
720
+ ATOM 719 CD PRO A 93 -6.688 0.212 -8.558 1.00 0.00 C
721
+ ATOM 720 N PRO A 94 -10.718 2.191 -7.191 1.00 0.00 N
722
+ ATOM 721 CA PRO A 94 -11.470 2.526 -5.980 1.00 0.00 C
723
+ ATOM 722 C PRO A 94 -11.579 1.353 -5.009 1.00 0.00 C
724
+ ATOM 723 CB PRO A 94 -12.848 2.920 -6.518 1.00 0.00 C
725
+ ATOM 724 O PRO A 94 -11.529 1.547 -3.792 1.00 0.00 O
726
+ ATOM 725 CG PRO A 94 -12.578 3.514 -7.862 1.00 0.00 C
727
+ ATOM 726 CD PRO A 94 -11.427 2.779 -8.487 1.00 0.00 C
728
+ ATOM 727 N HIS A 95 -11.641 0.126 -5.442 1.00 0.00 N
729
+ ATOM 728 CA HIS A 95 -11.841 -1.018 -4.558 1.00 0.00 C
730
+ ATOM 729 C HIS A 95 -10.550 -1.385 -3.832 1.00 0.00 C
731
+ ATOM 730 CB HIS A 95 -12.360 -2.221 -5.347 1.00 0.00 C
732
+ ATOM 731 O HIS A 95 -10.569 -2.180 -2.889 1.00 0.00 O
733
+ ATOM 732 CG HIS A 95 -11.413 -2.700 -6.402 1.00 0.00 C
734
+ ATOM 733 CD2 HIS A 95 -10.451 -3.651 -6.367 1.00 0.00 C
735
+ ATOM 734 ND1 HIS A 95 -11.395 -2.178 -7.678 1.00 0.00 N
736
+ ATOM 735 CE1 HIS A 95 -10.460 -2.791 -8.384 1.00 0.00 C
737
+ ATOM 736 NE2 HIS A 95 -9.872 -3.689 -7.611 1.00 0.00 N
738
+ ATOM 737 N LEU A 96 -9.473 -0.767 -4.284 1.00 0.00 N
739
+ ATOM 738 CA LEU A 96 -8.217 -1.042 -3.594 1.00 0.00 C
740
+ ATOM 739 C LEU A 96 -7.867 0.088 -2.632 1.00 0.00 C
741
+ ATOM 740 CB LEU A 96 -7.083 -1.239 -4.604 1.00 0.00 C
742
+ ATOM 741 O LEU A 96 -6.981 -0.062 -1.787 1.00 0.00 O
743
+ ATOM 742 CG LEU A 96 -7.099 -2.547 -5.395 1.00 0.00 C
744
+ ATOM 743 CD1 LEU A 96 -5.934 -2.586 -6.379 1.00 0.00 C
745
+ ATOM 744 CD2 LEU A 96 -7.049 -3.744 -4.451 1.00 0.00 C
746
+ ATOM 745 N VAL A 97 -8.574 1.248 -2.777 1.00 0.00 N
747
+ ATOM 746 CA VAL A 97 -8.292 2.375 -1.894 1.00 0.00 C
748
+ ATOM 747 C VAL A 97 -8.741 2.042 -0.473 1.00 0.00 C
749
+ ATOM 748 CB VAL A 97 -8.985 3.666 -2.383 1.00 0.00 C
750
+ ATOM 749 O VAL A 97 -9.900 1.685 -0.248 1.00 0.00 O
751
+ ATOM 750 CG1 VAL A 97 -8.708 4.824 -1.424 1.00 0.00 C
752
+ ATOM 751 CG2 VAL A 97 -8.521 4.017 -3.796 1.00 0.00 C
753
+ ATOM 752 N PRO A 98 -7.798 2.153 0.460 1.00 0.00 N
754
+ ATOM 753 CA PRO A 98 -8.187 1.905 1.851 1.00 0.00 C
755
+ ATOM 754 C PRO A 98 -9.340 2.795 2.308 1.00 0.00 C
756
+ ATOM 755 CB PRO A 98 -6.911 2.218 2.635 1.00 0.00 C
757
+ ATOM 756 O PRO A 98 -9.406 3.969 1.933 1.00 0.00 O
758
+ ATOM 757 CG PRO A 98 -5.799 1.989 1.663 1.00 0.00 C
759
+ ATOM 758 CD PRO A 98 -6.266 2.406 0.298 1.00 0.00 C
760
+ ATOM 759 N PRO A 99 -10.218 2.224 3.110 1.00 0.00 N
761
+ ATOM 760 CA PRO A 99 -11.392 2.993 3.527 1.00 0.00 C
762
+ ATOM 761 C PRO A 99 -11.025 4.306 4.216 1.00 0.00 C
763
+ ATOM 762 CB PRO A 99 -12.107 2.048 4.497 1.00 0.00 C
764
+ ATOM 763 O PRO A 99 -11.682 5.326 4.001 1.00 0.00 O
765
+ ATOM 764 CG PRO A 99 -11.733 0.677 4.037 1.00 0.00 C
766
+ ATOM 765 CD PRO A 99 -10.323 0.712 3.525 1.00 0.00 C
767
+ ATOM 766 N SER A 100 -10.010 4.314 5.010 1.00 0.00 N
768
+ ATOM 767 CA SER A 100 -9.618 5.508 5.750 1.00 0.00 C
769
+ ATOM 768 C SER A 100 -9.137 6.608 4.809 1.00 0.00 C
770
+ ATOM 769 CB SER A 100 -8.520 5.175 6.762 1.00 0.00 C
771
+ ATOM 770 O SER A 100 -9.029 7.770 5.208 1.00 0.00 O
772
+ ATOM 771 OG SER A 100 -7.330 4.782 6.101 1.00 0.00 O
773
+ ATOM 772 N LYS A 101 -8.834 6.212 3.542 1.00 0.00 N
774
+ ATOM 773 CA LYS A 101 -8.284 7.180 2.598 1.00 0.00 C
775
+ ATOM 774 C LYS A 101 -9.312 7.561 1.537 1.00 0.00 C
776
+ ATOM 775 CB LYS A 101 -7.024 6.625 1.932 1.00 0.00 C
777
+ ATOM 776 O LYS A 101 -9.024 8.359 0.643 1.00 0.00 O
778
+ ATOM 777 CG LYS A 101 -5.976 6.120 2.913 1.00 0.00 C
779
+ ATOM 778 CD LYS A 101 -5.504 7.229 3.845 1.00 0.00 C
780
+ ATOM 779 CE LYS A 101 -4.432 6.735 4.807 1.00 0.00 C
781
+ ATOM 780 NZ LYS A 101 -4.004 7.804 5.758 1.00 0.00 N
782
+ ATOM 781 N ARG A 102 -10.443 6.970 1.629 1.00 0.00 N
783
+ ATOM 782 CA ARG A 102 -11.466 7.303 0.644 1.00 0.00 C
784
+ ATOM 783 C ARG A 102 -12.050 8.687 0.907 1.00 0.00 C
785
+ ATOM 784 CB ARG A 102 -12.581 6.254 0.650 1.00 0.00 C
786
+ ATOM 785 O ARG A 102 -12.157 9.113 2.059 1.00 0.00 O
787
+ ATOM 786 CG ARG A 102 -12.134 4.877 0.185 1.00 0.00 C
788
+ ATOM 787 CD ARG A 102 -13.275 3.871 0.225 1.00 0.00 C
789
+ ATOM 788 NE ARG A 102 -12.807 2.514 -0.045 1.00 0.00 N
790
+ ATOM 789 NH1 ARG A 102 -14.757 1.484 0.640 1.00 0.00 N
791
+ ATOM 790 NH2 ARG A 102 -12.998 0.227 -0.122 1.00 0.00 N
792
+ ATOM 791 CZ ARG A 102 -13.522 1.411 0.158 1.00 0.00 C
793
+ ATOM 792 N ARG A 103 -12.077 9.501 -0.053 1.00 0.00 N
794
+ ATOM 793 CA ARG A 103 -12.675 10.828 0.049 1.00 0.00 C
795
+ ATOM 794 C ARG A 103 -14.192 10.737 0.168 1.00 0.00 C
796
+ ATOM 795 CB ARG A 103 -12.296 11.683 -1.162 1.00 0.00 C
797
+ ATOM 796 O ARG A 103 -14.823 9.906 -0.488 1.00 0.00 O
798
+ ATOM 797 CG ARG A 103 -10.812 12.000 -1.252 1.00 0.00 C
799
+ ATOM 798 CD ARG A 103 -10.500 12.921 -2.424 1.00 0.00 C
800
+ ATOM 799 NE ARG A 103 -9.065 13.145 -2.568 1.00 0.00 N
801
+ ATOM 800 NH1 ARG A 103 -9.265 14.652 -4.306 1.00 0.00 N
802
+ ATOM 801 NH2 ARG A 103 -7.193 14.092 -3.502 1.00 0.00 N
803
+ ATOM 802 CZ ARG A 103 -8.510 13.963 -3.458 1.00 0.00 C
804
+ ATOM 803 N HIS A 104 -14.785 11.236 1.296 1.00 0.00 N
805
+ ATOM 804 CA HIS A 104 -16.219 11.428 1.485 1.00 0.00 C
806
+ ATOM 805 C HIS A 104 -16.724 12.626 0.690 1.00 0.00 C
807
+ ATOM 806 CB HIS A 104 -16.543 11.608 2.969 1.00 0.00 C
808
+ ATOM 807 O HIS A 104 -16.080 13.678 0.665 1.00 0.00 O
809
+ ATOM 808 CG HIS A 104 -16.187 10.423 3.809 1.00 0.00 C
810
+ ATOM 809 CD2 HIS A 104 -15.202 10.243 4.721 1.00 0.00 C
811
+ ATOM 810 ND1 HIS A 104 -16.885 9.236 3.758 1.00 0.00 N
812
+ ATOM 811 CE1 HIS A 104 -16.344 8.377 4.603 1.00 0.00 C
813
+ ATOM 812 NE2 HIS A 104 -15.321 8.963 5.201 1.00 0.00 N
814
+ ATOM 813 N GLU A 105 -17.168 12.369 -0.539 1.00 0.00 N
815
+ ATOM 814 CA GLU A 105 -17.902 13.520 -1.056 1.00 0.00 C
816
+ ATOM 815 C GLU A 105 -19.103 13.851 -0.175 1.00 0.00 C
817
+ ATOM 816 CB GLU A 105 -18.361 13.262 -2.495 1.00 0.00 C
818
+ ATOM 817 O GLU A 105 -19.759 12.951 0.353 1.00 0.00 O
819
+ ATOM 818 CG GLU A 105 -17.238 13.327 -3.519 1.00 0.00 C
820
+ ATOM 819 CD GLU A 105 -17.717 13.123 -4.947 1.00 0.00 C
821
+ ATOM 820 OE1 GLU A 105 -18.922 12.848 -5.151 1.00 0.00 O
822
+ ATOM 821 OE2 GLU A 105 -16.880 13.239 -5.871 1.00 0.00 O
823
+ ATOM 822 OXT GLU A 105 -18.868 15.014 -0.409 1.00 0.00 O
824
+ TER 823 GLU A 105
825
+ END
2kff/2kff_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2oxd/2oxd_ligand.mol2 ADDED
@@ -0,0 +1,49 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:56 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2oxd_ligand
7
+ 16 17 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 BR1 20.8110 6.8790 22.6790 Br 1 K32 -0.0612
14
+ 2 C5 21.2880 7.4110 20.9220 C.ar 1 K32 0.0350
15
+ 3 C2 20.6760 8.5010 20.2990 C.ar 1 K32 0.0051
16
+ 4 BR2 19.3420 9.4560 21.2260 Br 1 K32 -0.0614
17
+ 5 C7 22.2620 6.6750 20.2730 C.ar 1 K32 0.1096
18
+ 6 N14 22.9720 5.6030 20.6600 N.am 1 K32 -0.2145
19
+ 7 C13 23.7530 5.3520 19.6020 C.2 1 K32 0.3118
20
+ 8 O10 24.5850 4.3650 19.6250 O.2 1 K32 -0.3928
21
+ 9 N6 23.6080 6.1890 18.5520 N.am 1 K32 -0.2145
22
+ 10 C8 22.6460 7.0410 18.9780 C.ar 1 K32 0.1096
23
+ 11 C4 22.0190 8.1310 18.3790 C.ar 1 K32 0.0350
24
+ 12 BR3 22.5890 8.5760 16.6590 Br 1 K32 -0.0612
25
+ 13 C3 21.0250 8.8860 19.0070 C.ar 1 K32 0.0051
26
+ 14 BR4 20.1640 10.3830 18.1410 Br 1 K32 -0.0614
27
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2oxd/2oxd_ligand.sdf ADDED
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1
+ 2oxd_ligand
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4
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+ $$$$
2oxd/2oxd_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2oxd/2oxd_protein_processed_fix.pdb ADDED
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2vmc/2vmc_ligand.mol2 ADDED
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1
+ ###
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+ ### Created by X-TOOL on Tue Oct 16 15:17:24 2018
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+ ###
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+
5
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+ $$$$
2vmc/2vmc_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2vmc/2vmc_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2ybt/2ybt_ligand.mol2 ADDED
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+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:13:06 2018
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+ ###
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2ybt/2ybt_ligand.sdf ADDED
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+ 22 48 1 0 0 0
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+ 22 49 1 0 0 0
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+ M END
107
+ $$$$
2ybt/2ybt_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2ybt/2ybt_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
3bm8/3bm8_ligand.mol2 ADDED
@@ -0,0 +1,60 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:57 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
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+ 3bm8_ligand
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+ 22 22 1 0 0
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+ SMALL
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+ GAST_HUCK
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+
11
+
12
+ @<TRIPOS>ATOM
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+ 1 C1 47.6480 16.1380 23.0830 C.ar 1 PSY -0.0729
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+ 2 C2 46.5230 15.6800 23.8190 C.ar 1 PSY -0.0706
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+ 3 C3 47.7110 17.5210 22.7470 C.ar 1 PSY -0.0706
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+ 4 C4 45.4860 16.5800 24.2100 C.ar 1 PSY -0.0307
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+ 5 C5 46.6850 18.4270 23.1310 C.ar 1 PSY -0.0307
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+ 6 C6 45.5750 17.9570 23.8600 C.ar 1 PSY 0.1230
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+ 7 O1 44.5980 18.8760 24.2310 O.3 1 PSY -0.1699
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+ 8 S 43.3370 19.3980 23.3640 S.o2 1 PSY 0.1001
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+ 9 O2 42.6230 20.3770 24.1500 O.2 1 PSY -0.1433
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+ 10 O3 43.7780 20.0330 22.1480 O.2 1 PSY -0.1433
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+ 11 C7 42.3740 18.3780 23.0350 C.3 1 PSY 0.0940
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+ 12 C8 41.3400 18.7630 22.0890 C.3 1 PSY -0.0430
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+ 13 H1 48.4357 15.4552 22.7856 H 1 PSY 0.0523
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+ 14 H2 46.4507 14.6323 24.0877 H 1 PSY 0.0589
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+ 15 H3 48.5611 17.8911 22.1854 H 1 PSY 0.0589
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+ 16 H4 44.6334 16.2159 24.7717 H 1 PSY 0.0543
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+ 17 H5 46.7565 19.4752 22.8639 H 1 PSY 0.0543
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+ 18 H6 41.8793 18.0681 23.9673 H 1 PSY 0.0526
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+ 19 H7 42.9201 17.5239 22.6082 H 1 PSY 0.0526
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+ 20 H8 40.6668 17.9107 21.9147 H 1 PSY 0.0246
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+ 21 H9 41.8057 19.0627 21.1386 H 1 PSY 0.0246
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+ 22 H10 40.7649 19.6069 22.4977 H 1 PSY 0.0246
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+ @<TRIPOS>BOND
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+ 1 1 2 ar
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+ 21 12 21 1
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+ 22 12 22 1
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+ @<TRIPOS>SUBSTRUCTURE
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+ 1 PSY 1
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+
3bm8/3bm8_ligand.sdf ADDED
@@ -0,0 +1,50 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 3bm8_ligand
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+ -I-interpret-
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+
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+ 22 22 0 0 0 0 0 0 0 0999 V2000
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+ 45.4860 16.5800 24.2100 C 0 0 0 0 0
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+ 42.3740 18.3780 23.0350 C 0 0 0 0 0
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+ 12 21 1 0 0 0
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+ 12 22 1 0 0 0
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+ M END
50
+ $$$$