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linbc20 commited on
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1 Parent(s): 40e43e4

Add batch 137

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  1. 1a5g/1a5g_ligand.mol2 +193 -0
  2. 1a5g/1a5g_ligand.sdf +181 -0
  3. 1a5g/1a5g_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1a5g/1a5g_protein_processed_fix.pdb +0 -0
  5. 1avd/1avd_ligand.mol2 +79 -0
  6. 1avd/1avd_ligand.sdf +71 -0
  7. 1avd/1avd_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1avd/1avd_protein_processed_fix.pdb +0 -0
  9. 1br8/1br8_ligand.mol2 +325 -0
  10. 1br8/1br8_ligand.sdf +319 -0
  11. 1br8/1br8_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1br8/1br8_protein_processed_fix.pdb +0 -0
  13. 1eb2/1eb2_ligand.mol2 +147 -0
  14. 1eb2/1eb2_ligand.sdf +135 -0
  15. 1eb2/1eb2_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1eb2/1eb2_protein_processed_fix.pdb +0 -0
  17. 1f0r/1f0r_ligand.mol2 +120 -0
  18. 1f0r/1f0r_ligand.sdf +110 -0
  19. 1f0r/1f0r_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1f0r/1f0r_protein_processed_fix.pdb +0 -0
  21. 1g46/1g46_ligand.mol2 +85 -0
  22. 1g46/1g46_ligand.sdf +75 -0
  23. 1g46/1g46_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1g46/1g46_protein_processed_fix.pdb +0 -0
  25. 1hyv/1hyv_ligand.mol2 +109 -0
  26. 1hyv/1hyv_ligand.sdf +99 -0
  27. 1hyv/1hyv_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1hyv/1hyv_protein_processed_fix.pdb +0 -0
  29. 1j14/1j14_ligand.mol2 +52 -0
  30. 1j14/1j14_ligand.sdf +40 -0
  31. 1j14/1j14_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1j14/1j14_protein_processed_fix.pdb +0 -0
  33. 1juf/1juf_ligand.mol2 +312 -0
  34. 1juf/1juf_ligand.sdf +302 -0
  35. 1juf/1juf_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1juf/1juf_protein_processed_fix.pdb +0 -0
  37. 1nfw/1nfw_ligand.mol2 +109 -0
  38. 1nfw/1nfw_ligand.sdf +97 -0
  39. 1nfw/1nfw_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 1nfw/1nfw_protein_processed_fix.pdb +0 -0
  41. 1qan/1qan_ligand.mol2 +110 -0
  42. 1qan/1qan_ligand.sdf +102 -0
  43. 1qan/1qan_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 1qan/1qan_protein_processed_fix.pdb +0 -0
  45. 1t08/1t08_ligand.mol2 +450 -0
  46. 1t08/1t08_ligand.sdf +448 -0
  47. 1t08/1t08_protein_esmfold_aligned_tr_fix.pdb +0 -0
  48. 1t08/1t08_protein_processed_fix.pdb +0 -0
  49. 2am1/2am1_ligand.mol2 +119 -0
  50. 2am1/2am1_ligand.sdf +109 -0
1a5g/1a5g_ligand.mol2 ADDED
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+ 40 86 1 0 0 0
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+ M END
181
+ $$$$
1a5g/1a5g_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1a5g/1a5g_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1avd/1avd_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
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+
5
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+
1avd/1avd_ligand.sdf ADDED
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1
+ 1avd_ligand
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+ -I-interpret-
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+ 16 32 1 0 0 0
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+ M END
71
+ $$$$
1avd/1avd_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1avd/1avd_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1br8/1br8_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1br8_ligand
7
+ 155 154 1 0 0
8
+ BIOPOLYMER
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 31.2460 9.5370 86.9010 N.4 1 SER 0.2396
14
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15
+ 3 C 29.2540 10.6170 85.8580 C.2 1 SER 0.2290
16
+ 4 O 28.6810 11.1420 86.8130 O.2 1 SER -0.3906
17
+ 5 CB 29.2040 8.2080 86.6080 C.3 1 SER 0.1041
18
+ 6 OG 28.1610 7.8700 85.7190 O.3 1 SER -0.3870
19
+ 7 N 29.1700 11.0870 84.6150 N.am 1 GLU -0.2608
20
+ 8 CA 28.4420 12.3170 84.2860 C.3 1 GLU 0.1326
21
+ 9 C 27.6410 12.1320 83.0300 C.2 1 GLU 0.2040
22
+ 10 O 28.1660 11.6550 82.0180 O.2 1 GLU -0.3944
23
+ 11 CB 29.4210 13.4500 84.0500 C.3 1 GLU -0.0008
24
+ 12 CG 28.8240 14.6120 83.2720 C.3 1 GLU 0.0044
25
+ 13 CD 29.8460 15.7100 82.9890 C.2 1 GLU 0.0350
26
+ 14 OE1 31.0650 15.4280 83.1050 O.co2 1 GLU -0.5690
27
+ 15 OE2 29.4300 16.8820 82.7980 O.co2 1 GLU -0.5690
28
+ 16 N 26.3790 12.5490 83.0740 N.am 1 ALA -0.2640
29
+ 17 CA 25.4760 12.3740 81.9470 C.3 1 ALA 0.1282
30
+ 18 C 24.4420 13.4650 81.8450 C.2 1 ALA 0.2036
31
+ 19 O 24.1440 14.1610 82.8120 O.2 1 ALA -0.3944
32
+ 20 CB 24.7830 11.0100 82.0460 C.3 1 ALA -0.0244
33
+ 21 N 23.8770 13.5970 80.6600 N.am 1 ALA -0.2640
34
+ 22 CA 22.8860 14.6170 80.4040 C.3 1 ALA 0.1282
35
+ 23 C 22.1380 14.2850 79.1290 C.2 1 ALA 0.2036
36
+ 24 O 22.6010 13.4840 78.3090 O.2 1 ALA -0.3944
37
+ 25 CB 23.5660 15.9770 80.2790 C.3 1 ALA -0.0244
38
+ 26 N 20.9810 14.9000 78.9580 N.am 1 ALA -0.2640
39
+ 27 CA 20.1850 14.6650 77.7810 C.3 1 ALA 0.1282
40
+ 28 C 19.0790 15.7000 77.6680 C.2 1 ALA 0.2037
41
+ 29 O 18.7170 16.3590 78.6490 O.2 1 ALA -0.3944
42
+ 30 CB 19.6080 13.2590 77.8070 C.3 1 ALA -0.0244
43
+ 31 N 18.5490 15.8450 76.4610 N.am 1 SER -0.2616
44
+ 32 CA 17.4760 16.7840 76.2140 C.3 1 SER 0.1539
45
+ 33 C 16.4970 16.1890 75.2160 C.2 1 SER 0.2063
46
+ 34 O 16.8620 15.3480 74.3940 O.2 1 SER -0.3943
47
+ 35 CB 18.0220 18.1020 75.6780 C.3 1 SER 0.0843
48
+ 36 OG 16.9680 19.0290 75.4720 O.3 1 SER -0.3903
49
+ 37 N 15.2570 16.6530 75.2720 N.am 1 THR -0.2613
50
+ 38 CA 14.2200 16.1780 74.3710 C.3 1 THR 0.1565
51
+ 39 C 13.3620 17.3520 73.9110 C.2 1 THR 0.2065
52
+ 40 O 12.6400 17.9720 74.6990 O.2 1 THR -0.3943
53
+ 41 CB 13.3460 15.1430 75.0500 C.3 1 THR 0.0924
54
+ 42 OG1 14.1550 14.0360 75.4610 O.3 1 THR -0.3874
55
+ 43 CG2 12.2620 14.6560 74.1080 C.3 1 THR -0.0346
56
+ 44 N 13.4970 17.6890 72.6370 N.am 1 ALA -0.2639
57
+ 45 CA 12.7610 18.7910 72.0600 C.3 1 ALA 0.1282
58
+ 46 C 11.5900 18.2700 71.2690 C.2 1 ALA 0.2036
59
+ 47 O 11.6960 17.2370 70.6210 O.2 1 ALA -0.3944
60
+ 48 CB 13.6650 19.6040 71.1610 C.3 1 ALA -0.0244
61
+ 49 N 10.4980 19.0310 71.2680 N.am 1 VAL -0.2635
62
+ 50 CA 9.2910 18.6720 70.5220 C.3 1 VAL 0.1332
63
+ 51 C 8.7620 19.8960 69.7570 C.2 1 VAL 0.2042
64
+ 52 O 8.1540 20.7900 70.3480 O.2 1 VAL -0.3944
65
+ 53 CB 8.1780 18.1370 71.4670 C.3 1 VAL -0.0063
66
+ 54 CG1 6.8210 18.2550 70.8140 C.3 1 VAL -0.0584
67
+ 55 CG2 8.4470 16.6940 71.8540 C.3 1 VAL -0.0584
68
+ 56 N 9.0060 19.9330 68.4440 N.am 1 VAL -0.2635
69
+ 57 CA 8.5490 21.0540 67.6130 C.3 1 VAL 0.1332
70
+ 58 C 7.1090 20.8600 67.1090 C.2 1 VAL 0.2042
71
+ 59 O 6.7870 19.8300 66.5030 O.2 1 VAL -0.3944
72
+ 60 CB 9.5020 21.3210 66.4200 C.3 1 VAL -0.0063
73
+ 61 CG1 10.9510 21.2270 66.8590 C.3 1 VAL -0.0584
74
+ 62 CG2 9.2150 20.3760 65.2740 C.3 1 VAL -0.0584
75
+ 63 N 6.2510 21.8440 67.3940 N.am 1 ILE -0.2635
76
+ 64 CA 4.8320 21.8210 66.9850 C.3 1 ILE 0.1335
77
+ 65 C 4.5420 22.8200 65.8440 C.2 1 ILE 0.2036
78
+ 66 O 5.1280 23.9070 65.8050 O.2 1 ILE -0.3944
79
+ 67 CB 3.8930 22.0390 68.1760 C.3 1 ILE -0.0037
80
+ 68 CG1 3.9230 20.8150 69.1000 C.3 1 ILE -0.0491
81
+ 69 CG2 2.4770 22.3260 67.6980 C.3 1 ILE -0.0582
82
+ 70 CD1 3.0700 20.9610 70.3430 C.3 1 ILE -0.0648
83
+ 71 N 3.6350 22.4600 64.9300 N.am 1 ALA -0.2697
84
+ 72 CA 3.3700 23.3020 63.7610 C.3 1 ALA 0.0916
85
+ 73 C 1.9140 23.6020 63.4420 C.2 1 ALA 0.0598
86
+ 74 O 1.6048 24.6653 62.8409 O.co2 1 ALA -0.5666
87
+ 75 CB 4.0500 22.6880 62.5350 C.3 1 ALA -0.0300
88
+ 76 O 1.0109 22.7357 63.5882 O.co2 1 ALA -0.5666
89
+ 77 H 31.2619 10.4929 87.2205 H 1 SER 0.2016
90
+ 78 HA 30.4401 9.0167 85.0500 H 1 SER 0.1122
91
+ 79 HB3 28.7679 8.5415 87.5612 H 1 SER 0.0640
92
+ 80 HB2 29.8286 7.3193 86.7816 H 1 SER 0.0640
93
+ 81 HG 27.6370 7.1738 86.0975 H 1 SER 0.2099
94
+ 82 H 29.6201 10.5825 83.8782 H 1 GLU 0.1885
95
+ 83 HA 27.7702 12.5738 85.1183 H 1 GLU 0.0801
96
+ 84 HNCAP 31.1922 8.9109 87.7044 H 1 SER 0.2016
97
+ 85 HB3 30.2795 13.0571 83.4856 H 1 GLU 0.0330
98
+ 86 HB2 29.7639 13.8235 85.0262 H 1 GLU 0.0330
99
+ 87 HG3 27.9975 15.0413 83.8573 H 1 GLU 0.0433
100
+ 88 HG2 28.4373 14.2341 82.3141 H 1 GLU 0.0433
101
+ 89 H 26.0420 12.9945 83.9034 H 1 ALA 0.1883
102
+ 90 HA 26.0780 12.3935 81.0266 H 1 ALA 0.0797
103
+ 91 HB3 24.2102 10.9570 82.9836 H 1 ALA 0.0277
104
+ 92 HB2 25.5402 10.2122 82.0334 H 1 ALA 0.0277
105
+ 93 HB1 24.1015 10.8821 81.1921 H 1 ALA 0.0277
106
+ 94 H 24.1408 12.9765 79.9215 H 1 ALA 0.1883
107
+ 95 HA 22.1736 14.6476 81.2416 H 1 ALA 0.0797
108
+ 96 HB3 24.2859 15.9519 79.4477 H 1 ALA 0.0277
109
+ 97 HB2 24.0948 16.2100 81.2150 H 1 ALA 0.0277
110
+ 98 HB1 22.8077 16.7496 80.0843 H 1 ALA 0.0277
111
+ 99 H 20.6536 15.5374 79.6555 H 1 ALA 0.1883
112
+ 100 HA 20.8350 14.7565 76.8983 H 1 ALA 0.0797
113
+ 101 HB3 18.9751 13.1389 78.6986 H 1 ALA 0.0277
114
+ 102 HB2 20.4281 12.5266 77.8381 H 1 ALA 0.0277
115
+ 103 HB1 19.0032 13.0940 76.9031 H 1 ALA 0.0277
116
+ 104 H 18.8989 15.2928 75.7042 H 1 SER 0.1884
117
+ 105 HA 16.9496 16.9777 77.1602 H 1 SER 0.0823
118
+ 106 HB3 18.5354 17.9194 74.7225 H 1 SER 0.0606
119
+ 107 HB2 18.7354 18.5202 76.4034 H 1 SER 0.0606
120
+ 108 HG 16.5242 19.1905 76.2963 H 1 SER 0.2097
121
+ 109 H 15.0284 17.3490 75.9527 H 1 THR 0.1884
122
+ 110 HA 14.6973 15.7175 73.4935 H 1 THR 0.0826
123
+ 111 HB 12.8746 15.5962 75.9345 H 1 THR 0.0639
124
+ 112 HG1 14.8334 14.3428 76.0510 H 1 THR 0.2101
125
+ 113 HG22 12.1113 13.5756 74.2497 H 1 THR 0.0257
126
+ 114 HG21 12.5648 14.8507 73.0686 H 1 THR 0.0257
127
+ 115 HG23 11.3236 15.1884 74.3223 H 1 THR 0.0257
128
+ 116 H 14.1247 17.1672 72.0593 H 1 ALA 0.1883
129
+ 117 HA 12.3882 19.4350 72.8701 H 1 ALA 0.0797
130
+ 118 HB3 14.0503 18.9643 70.3533 H 1 ALA 0.0277
131
+ 119 HB2 14.5066 19.9997 71.7484 H 1 ALA 0.0277
132
+ 120 HB1 13.0958 20.4394 70.7273 H 1 ALA 0.0277
133
+ 121 H 10.5024 19.8798 71.7967 H 1 VAL 0.1883
134
+ 122 HA 9.5484 17.8834 69.7996 H 1 VAL 0.0802
135
+ 123 HB 8.1783 18.7480 72.3817 H 1 VAL 0.0343
136
+ 124 HG13 6.6108 19.3120 70.5937 H 1 VAL 0.0234
137
+ 125 HG12 6.0512 17.8622 71.4945 H 1 VAL 0.0234
138
+ 126 HG11 6.8128 17.6768 69.8783 H 1 VAL 0.0234
139
+ 127 HG23 8.4629 16.0686 70.9492 H 1 VAL 0.0234
140
+ 128 HG22 7.6536 16.3415 72.5294 H 1 VAL 0.0234
141
+ 129 HG21 9.4194 16.6262 72.3638 H 1 VAL 0.0234
142
+ 130 H 9.5103 19.1817 68.0183 H 1 VAL 0.1883
143
+ 131 HA 8.5569 21.9513 68.2493 H 1 VAL 0.0802
144
+ 132 HB 9.3218 22.3464 66.0649 H 1 VAL 0.0343
145
+ 133 HG13 11.1483 21.9803 67.6359 H 1 VAL 0.0234
146
+ 134 HG12 11.6082 21.4095 65.9960 H 1 VAL 0.0234
147
+ 135 HG11 11.1472 20.2231 67.2635 H 1 VAL 0.0234
148
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149
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150
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151
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152
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153
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154
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155
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157
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160
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163
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164
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165
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1br8/1br8_ligand.sdf ADDED
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1eb2/1eb2_protein_processed_fix.pdb ADDED
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20
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21
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22
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23
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24
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25
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26
+ 7.8620 44.5340 -7.2500 C 0 0 0 0 0
27
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28
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29
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30
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31
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32
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33
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34
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35
+ 5.9137 47.2400 -7.9075 H 0 0 0 0 0
36
+ 3.9103 48.1818 -6.7737 H 0 0 0 0 0
37
+ 1.7225 48.2903 -8.0522 H 0 0 0 0 0
38
+ 1.5947 47.4780 -10.4446 H 0 0 0 0 0
39
+ 3.6027 46.5500 -11.5809 H 0 0 0 0 0
40
+ 8.4508 48.2749 -10.2115 H 0 0 0 0 0
41
+ 10.0582 49.5239 -11.8349 H 0 0 0 0 0
42
+ 9.9829 48.9979 -14.2907 H 0 0 0 0 0
43
+ 8.4407 47.2964 -15.2593 H 0 0 0 0 0
44
+ 6.8875 46.0530 -13.7215 H 0 0 0 0 0
45
+ 5.9248 45.3683 -7.9215 H 0 0 0 0 0
46
+ 7.5244 44.3279 -6.2343 H 0 0 0 0 0
47
+ 9.7629 43.7894 -6.8315 H 0 0 0 0 0
48
+ 10.7416 44.2090 -9.1309 H 0 0 0 0 0
49
+ 9.1145 45.2800 -10.9106 H 0 0 0 0 0
50
+ 1 2 1 0 0 0
51
+ 1 8 1 0 0 0
52
+ 1 14 1 0 0 0
53
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54
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55
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56
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57
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58
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59
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60
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61
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62
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63
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64
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65
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66
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67
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68
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69
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70
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71
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72
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73
+ 20 25 4 0 0 0
74
+ 21 22 4 0 0 0
75
+ 22 23 4 0 0 0
76
+ 23 24 4 0 0 0
77
+ 24 25 4 0 0 0
78
+ 3 26 1 0 0 0
79
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80
+ 5 28 1 0 0 0
81
+ 6 29 1 0 0 0
82
+ 7 30 1 0 0 0
83
+ 9 31 1 0 0 0
84
+ 10 32 1 0 0 0
85
+ 11 33 1 0 0 0
86
+ 12 34 1 0 0 0
87
+ 13 35 1 0 0 0
88
+ 15 36 1 0 0 0
89
+ 16 37 1 0 0 0
90
+ 17 38 1 0 0 0
91
+ 18 39 1 0 0 0
92
+ 19 40 1 0 0 0
93
+ 21 41 1 0 0 0
94
+ 22 42 1 0 0 0
95
+ 23 43 1 0 0 0
96
+ 24 44 1 0 0 0
97
+ 25 45 1 0 0 0
98
+ M END
99
+ $$$$
1hyv/1hyv_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1hyv/1hyv_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1j14/1j14_ligand.mol2 ADDED
@@ -0,0 +1,52 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1j14_ligand
7
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8
+ SMALL
9
+ GAST_HUCK
10
+
11
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12
+ @<TRIPOS>ATOM
13
+ 1 C1 7.7230 50.4040 55.5330 C.ar 1 BEN 0.0260
14
+ 2 C2 7.7130 49.2610 54.7110 C.ar 1 BEN -0.0565
15
+ 3 C3 7.8590 47.9780 55.2700 C.ar 1 BEN -0.0618
16
+ 4 C4 8.0070 47.8330 56.6610 C.ar 1 BEN -0.0618
17
+ 5 C5 8.0120 48.9710 57.4870 C.ar 1 BEN -0.0618
18
+ 6 C6 7.8750 50.2500 56.9220 C.ar 1 BEN -0.0565
19
+ 7 C 7.5690 51.7870 54.9280 C.cat 1 BEN 0.2356
20
+ 8 N1 7.2160 52.7920 55.6900 N.pl3 1 BEN -0.2721
21
+ 9 N2 7.8020 51.9530 53.6580 N.pl3 1 BEN -0.2721
22
+ 10 H1 7.5919 49.3702 53.6393 H 1 BEN 0.0617
23
+ 11 H2 7.8574 47.1032 54.6298 H 1 BEN 0.0618
24
+ 12 H3 8.1170 46.8460 57.0955 H 1 BEN 0.0618
25
+ 13 H4 8.1216 48.8614 58.5599 H 1 BEN 0.0618
26
+ 14 H5 7.8866 51.1248 57.5621 H 1 BEN 0.0617
27
+ 15 H6 7.1099 53.7330 55.2849 H 1 BEN 0.3181
28
+ 16 H7 7.0445 52.6414 56.6944 H 1 BEN 0.3181
29
+ 17 H8 8.0786 51.1496 53.0758 H 1 BEN 0.3181
30
+ 18 H9 7.7098 52.8878 53.2354 H 1 BEN 0.3181
31
+ @<TRIPOS>BOND
32
+ 1 1 7 1
33
+ 2 1 6 ar
34
+ 3 1 2 ar
35
+ 4 2 3 ar
36
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37
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38
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39
+ 8 7 9 ar
40
+ 9 7 8 ar
41
+ 10 2 10 1
42
+ 11 3 11 1
43
+ 12 4 12 1
44
+ 13 5 13 1
45
+ 14 6 14 1
46
+ 15 8 15 1
47
+ 16 8 16 1
48
+ 17 9 17 1
49
+ 18 9 18 1
50
+ @<TRIPOS>SUBSTRUCTURE
51
+ 1 BEN 1
52
+
1j14/1j14_ligand.sdf ADDED
@@ -0,0 +1,40 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1j14_ligand
2
+ -I-interpret-
3
+
4
+ 17 17 0 0 0 0 0 0 0 0999 V2000
5
+ 7.7230 50.4040 55.5330 C 0 0 0 0 0
6
+ 7.7130 49.2610 54.7110 C 0 0 0 0 0
7
+ 7.8590 47.9780 55.2700 C 0 0 0 0 0
8
+ 8.0070 47.8330 56.6610 C 0 0 0 0 0
9
+ 8.0120 48.9710 57.4870 C 0 0 0 0 0
10
+ 7.8750 50.2500 56.9220 C 0 0 0 0 0
11
+ 7.5690 51.7870 54.9280 C 0 0 0 0 0
12
+ 7.2160 52.7920 55.6900 N 0 0 0 0 0
13
+ 7.8020 51.9530 53.6580 N 0 0 0 0 0
14
+ 7.5912 49.3708 53.6334 H 0 0 0 0 0
15
+ 7.8574 47.0984 54.6263 H 0 0 0 0 0
16
+ 8.1176 46.8405 57.0979 H 0 0 0 0 0
17
+ 8.1222 48.8608 58.5658 H 0 0 0 0 0
18
+ 7.8867 51.1296 57.5656 H 0 0 0 0 0
19
+ 7.1192 53.7255 55.2905 H 0 0 0 0 0
20
+ 7.0379 52.6412 56.6829 H 0 0 0 0 0
21
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22
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23
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24
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32
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34
+ 5 13 1 0 0 0
35
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36
+ 8 15 1 0 0 0
37
+ 8 16 1 0 0 0
38
+ 9 17 1 0 0 0
39
+ M END
40
+ $$$$
1j14/1j14_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1j14/1j14_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1juf/1juf_ligand.mol2 ADDED
@@ -0,0 +1,312 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1juf_ligand
7
+ 147 149 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 33.4650 7.3440 -3.2500 N.4 1 SER 0.2396
14
+ 2 CA 33.3600 8.7370 -3.7800 C.3 1 SER 0.0885
15
+ 3 C 31.9140 8.9970 -4.2080 C.2 1 SER 0.2290
16
+ 4 O 31.3730 8.3000 -5.0800 O.2 1 SER -0.3906
17
+ 5 CB 34.3270 8.9180 -4.9490 C.3 1 SER 0.1041
18
+ 6 OG 34.3640 10.2670 -5.3800 O.3 1 SER -0.3870
19
+ 7 N 31.3060 9.9960 -3.5720 N.am 1 SER -0.2588
20
+ 8 CA 29.9060 10.3530 -3.7800 C.3 1 SER 0.1540
21
+ 9 C 29.6070 11.0700 -5.0770 C.2 1 SER 0.2062
22
+ 10 O 30.4570 11.7320 -5.6320 O.2 1 SER -0.3943
23
+ 11 CB 29.3980 11.2090 -2.6100 C.3 1 SER 0.0843
24
+ 12 OG 30.1850 12.3820 -2.4440 O.3 1 SER -0.3903
25
+ 13 N 28.3750 10.9070 -5.5450 N.am 1 VAL -0.2634
26
+ 14 CA 27.9130 11.5280 -6.7760 C.3 1 VAL 0.1333
27
+ 15 C 27.3040 12.8490 -6.3720 C.2 1 VAL 0.2042
28
+ 16 O 26.8420 13.0110 -5.2390 O.2 1 VAL -0.3944
29
+ 17 CB 26.8190 10.6520 -7.4750 C.3 1 VAL -0.0063
30
+ 18 CG1 25.6040 10.5210 -6.5610 C.3 1 VAL -0.0584
31
+ 19 CG2 26.4290 11.2470 -8.8190 C.3 1 VAL -0.0584
32
+ 20 N 27.2990 13.8040 -7.2870 N.am 1 ILE -0.2635
33
+ 21 CA 26.7040 15.1000 -6.9930 C.3 1 ILE 0.1335
34
+ 22 C 25.5450 15.3860 -7.9580 C.2 1 ILE 0.2040
35
+ 23 O 25.4910 14.8300 -9.0700 O.2 1 ILE -0.3944
36
+ 24 CB 27.7250 16.2330 -7.1480 C.3 1 ILE -0.0037
37
+ 25 CG1 28.1140 16.3730 -8.6060 C.3 1 ILE -0.0491
38
+ 26 CG2 28.9800 15.9490 -6.2960 C.3 1 ILE -0.0582
39
+ 27 CD1 28.8970 17.6230 -8.8800 C.3 1 ILE -0.0648
40
+ 28 N 24.6150 16.2240 -7.5220 N.am 1 GLY -0.2664
41
+ 29 CA 23.5120 16.6020 -8.3890 C.3 1 GLY 0.1201
42
+ 30 C 23.9160 17.8690 -9.1210 C.2 1 GLY 0.2008
43
+ 31 O 24.7030 18.6740 -8.6110 O.2 1 GLY -0.3947
44
+ 32 N 23.4070 18.0350 -10.3360 N.am 1 VAL -0.2637
45
+ 33 CA 23.6880 19.2260 -11.1260 C.3 1 VAL 0.1332
46
+ 34 C 22.3150 19.8560 -11.3490 C.2 1 VAL 0.2042
47
+ 35 O 21.9080 20.7260 -10.5940 O.2 1 VAL -0.3944
48
+ 36 CB 24.3430 18.8460 -12.4600 C.3 1 VAL -0.0063
49
+ 37 CG1 24.6240 20.1010 -13.2740 C.3 1 VAL -0.0584
50
+ 38 CG2 25.6320 18.0830 -12.1990 C.3 1 VAL -0.0584
51
+ 39 N 21.5700 19.3760 -12.3440 N.am 1 TRP -0.2627
52
+ 40 CA 20.2170 19.8970 -12.5900 C.3 1 TRP 0.1352
53
+ 41 C 19.3320 19.5210 -11.4020 C.2 1 TRP 0.2053
54
+ 42 O 19.4300 18.4110 -10.8670 O.2 1 TRP -0.3942
55
+ 43 CB 19.6480 19.2950 -13.8840 C.3 1 TRP 0.0042
56
+ 44 CG 20.6200 19.6350 -14.9990 C.2 1 TRP -0.0418
57
+ 45 CD1 20.6610 20.7700 -15.7010 C.2 1 TRP 0.0167
58
+ 46 CD2 21.6650 18.7940 -15.4440 C.ar 1 TRP -0.0214
59
+ 47 NE1 21.7840 20.6760 -16.5740 N.pl3 1 TRP -0.2890
60
+ 48 CE2 22.3720 19.5150 -16.3950 C.ar 1 TRP 0.0603
61
+ 49 CE3 22.0880 17.5000 -15.1120 C.ar 1 TRP -0.0747
62
+ 50 CZ2 23.5270 19.0310 -17.0160 C.ar 1 TRP -0.0443
63
+ 51 CZ3 23.2400 17.0110 -15.7610 C.ar 1 TRP -0.0792
64
+ 52 CH2 23.9280 17.7450 -16.6650 C.ar 1 TRP -0.0768
65
+ 53 N 18.4530 20.4320 -10.9920 N.am 1 TYR -0.2620
66
+ 54 CA 17.5910 20.1620 -9.8440 C.3 1 TYR 0.1390
67
+ 55 C 16.3600 19.3740 -10.2490 C.2 1 TYR 0.2052
68
+ 56 O 16.0540 19.2640 -11.4390 O.2 1 TYR -0.3943
69
+ 57 CB 17.1300 21.4730 -9.2010 C.3 1 TYR 0.0163
70
+ 58 CG 18.2600 22.4110 -8.8780 C.ar 1 TYR -0.0493
71
+ 59 CD1 18.4760 23.5630 -9.6350 C.ar 1 TYR -0.0685
72
+ 60 CD2 19.1230 22.1450 -7.7990 C.ar 1 TYR -0.0685
73
+ 61 CE1 19.5280 24.4430 -9.3190 C.ar 1 TYR -0.0398
74
+ 62 CE2 20.1610 22.9970 -7.4850 C.ar 1 TYR -0.0398
75
+ 63 CZ 20.3600 24.1450 -8.2360 C.ar 1 TYR 0.0805
76
+ 64 OH 21.3610 25.0190 -7.8740 O.3 1 TYR -0.3376
77
+ 65 N 15.6660 18.8090 -9.2630 N.am 1 LEU -0.2693
78
+ 66 CA 14.4280 18.0940 -9.5590 C.3 1 LEU 0.0946
79
+ 67 C 13.4160 19.1260 -10.0810 C.2 1 LEU 0.0601
80
+ 68 O 13.6490 20.3310 -9.8050 O.co2 1 LEU -0.5666
81
+ 69 CB 13.8460 17.4770 -8.2990 C.3 1 LEU -0.0156
82
+ 70 CG 14.6880 16.3990 -7.6270 C.3 1 LEU -0.0431
83
+ 71 CD1 13.9690 15.9650 -6.3440 C.3 1 LEU -0.0625
84
+ 72 CD2 14.8850 15.2600 -8.5820 C.3 1 LEU -0.0625
85
+ 73 OXT 12.4020 18.7070 -10.7050 O.co2 1 LEU -0.5666
86
+ 74 H1 34.4150 7.1636 -2.9653 H 1 SER 0.2016
87
+ 75 H2 33.1999 6.6898 -3.9696 H 1 SER 0.2016
88
+ 76 H3 32.8511 7.2388 -2.4575 H 1 SER 0.2016
89
+ 77 H4 33.6296 9.4481 -2.9853 H 1 SER 0.1122
90
+ 78 H5 34.0009 8.2830 -5.7859 H 1 SER 0.0640
91
+ 79 H6 35.3355 8.6155 -4.6304 H 1 SER 0.0640
92
+ 80 H7 33.4960 10.5326 -5.6604 H 1 SER 0.2099
93
+ 81 H8 31.8376 10.5313 -2.9156 H 1 SER 0.1885
94
+ 82 H9 29.3348 9.4130 -3.7904 H 1 SER 0.0823
95
+ 83 H10 29.4430 10.6143 -1.6857 H 1 SER 0.0606
96
+ 84 H11 28.3563 11.5021 -2.8071 H 1 SER 0.0606
97
+ 85 H12 31.0856 12.1356 -2.2688 H 1 SER 0.2097
98
+ 86 H13 27.7385 10.3333 -5.0294 H 1 VAL 0.1883
99
+ 87 H14 28.7570 11.6837 -7.4640 H 1 VAL 0.0802
100
+ 88 H15 27.2338 9.6483 -7.6497 H 1 VAL 0.0343
101
+ 89 H16 24.8381 9.9053 -7.0552 H 1 VAL 0.0234
102
+ 90 H17 25.1929 11.5197 -6.3521 H 1 VAL 0.0234
103
+ 91 H18 25.9051 10.0436 -5.6169 H 1 VAL 0.0234
104
+ 92 H19 27.3218 11.3299 -9.4562 H 1 VAL 0.0234
105
+ 93 H20 25.9941 12.2456 -8.6656 H 1 VAL 0.0234
106
+ 94 H21 25.6891 10.5959 -9.3075 H 1 VAL 0.0234
107
+ 95 H22 27.7057 13.6352 -8.1848 H 1 ILE 0.1883
108
+ 96 H23 26.3273 15.0895 -5.9596 H 1 ILE 0.0803
109
+ 97 H24 27.2684 17.1737 -6.8065 H 1 ILE 0.0345
110
+ 98 H25 27.1977 16.3916 -9.2143 H 1 ILE 0.0267
111
+ 99 H26 28.7262 15.5049 -8.8916 H 1 ILE 0.0267
112
+ 100 H27 28.6908 15.8485 -5.2395 H 1 ILE 0.0235
113
+ 101 H28 29.6922 16.7804 -6.4037 H 1 ILE 0.0235
114
+ 102 H29 29.4515 15.0157 -6.6374 H 1 ILE 0.0235
115
+ 103 H30 29.1501 17.6701 -9.9495 H 1 ILE 0.0230
116
+ 104 H31 29.8218 17.6144 -8.2844 H 1 ILE 0.0230
117
+ 105 H32 28.2933 18.5011 -8.6071 H 1 ILE 0.0230
118
+ 106 H33 24.6726 16.5963 -6.5957 H 1 GLY 0.1881
119
+ 107 H34 22.6095 16.7877 -7.7882 H 1 GLY 0.0763
120
+ 108 H35 23.3117 15.7984 -9.1130 H 1 GLY 0.0763
121
+ 109 H36 22.8160 17.3246 -10.7182 H 1 VAL 0.1883
122
+ 110 H37 24.3477 19.9136 -10.5765 H 1 VAL 0.0802
123
+ 111 H38 23.6553 18.2009 -13.0264 H 1 VAL 0.0343
124
+ 112 H39 25.0934 19.8213 -14.2287 H 1 VAL 0.0234
125
+ 113 H40 25.3021 20.7591 -12.7110 H 1 VAL 0.0234
126
+ 114 H41 23.6796 20.6296 -13.4707 H 1 VAL 0.0234
127
+ 115 H42 25.4110 17.1803 -11.6105 H 1 VAL 0.0234
128
+ 116 H43 26.3303 18.7232 -11.6400 H 1 VAL 0.0234
129
+ 117 H44 26.0872 17.7934 -13.1576 H 1 VAL 0.0234
130
+ 118 H45 21.9352 18.6530 -12.9304 H 1 TRP 0.1884
131
+ 119 H46 20.2564 20.9920 -12.6872 H 1 TRP 0.0815
132
+ 120 H47 18.6602 19.7284 -14.0994 H 1 TRP 0.0397
133
+ 121 H48 19.5556 18.2035 -13.7837 H 1 TRP 0.0397
134
+ 122 H49 19.9691 21.6072 -15.6218 H 1 TRP 0.0795
135
+ 123 H50 22.0861 21.4023 -17.2389 H 1 TRP 0.2216
136
+ 124 H51 21.5515 16.8997 -14.3861 H 1 TRP 0.0540
137
+ 125 H52 24.0812 19.6257 -17.7331 H 1 TRP 0.0541
138
+ 126 H53 23.5868 16.0109 -15.5271 H 1 TRP 0.0510
139
+ 127 H54 24.8126 17.3219 -17.1271 H 1 TRP 0.0530
140
+ 128 H55 18.3821 21.3062 -11.4724 H 1 TYR 0.1885
141
+ 129 H56 18.1625 19.5792 -9.1066 H 1 TYR 0.0821
142
+ 130 H57 16.5972 21.2353 -8.2685 H 1 TYR 0.0453
143
+ 131 H58 16.4444 21.9798 -9.8961 H 1 TYR 0.0453
144
+ 132 H59 17.8270 23.7825 -10.4750 H 1 TYR 0.0530
145
+ 133 H60 18.9690 21.2529 -7.2028 H 1 TYR 0.0530
146
+ 134 H61 19.6907 25.3390 -9.9070 H 1 TYR 0.0525
147
+ 135 H62 20.8189 22.7698 -6.6539 H 1 TYR 0.0525
148
+ 136 H63 22.1975 24.5695 -7.9013 H 1 TYR 0.2458
149
+ 137 H64 15.9927 18.8744 -8.3201 H 1 LEU 0.1875
150
+ 138 H65 14.6125 17.3131 -10.3114 H 1 LEU 0.0726
151
+ 139 H66 12.8758 17.0300 -8.5614 H 1 LEU 0.0308
152
+ 140 H67 13.6919 18.2858 -7.5695 H 1 LEU 0.0308
153
+ 141 H68 15.6725 16.8121 -7.3624 H 1 LEU 0.0297
154
+ 142 H69 14.5584 15.1854 -5.8392 H 1 LEU 0.0232
155
+ 143 H70 12.9753 15.5671 -6.5972 H 1 LEU 0.0232
156
+ 144 H71 13.8577 16.8311 -5.6751 H 1 LEU 0.0232
157
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1juf/1juf_protein_processed_fix.pdb ADDED
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The diff for this file is too large to render. See raw diff
 
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+ @<TRIPOS>MOLECULE
6
+ 1t08_ligand
7
+ 216 218 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 40.5030 21.4910 54.2940 N.4 1 ASP 0.2391
14
+ 2 CA 39.2300 21.5250 53.5170 C.3 1 ASP 0.0764
15
+ 3 C 38.9850 22.9260 52.9520 C.2 1 ASP 0.2284
16
+ 4 O 38.1470 23.6750 53.4570 O.2 1 ASP -0.3906
17
+ 5 CB 38.0540 21.1160 54.4180 C.3 1 ASP 0.0607
18
+ 6 CG 36.7490 20.9270 53.6420 C.2 1 ASP 0.0425
19
+ 7 OD1 36.3530 21.8350 52.8750 O.co2 1 ASP -0.5686
20
+ 8 OD2 36.1100 19.8670 53.8070 O.co2 1 ASP -0.5686
21
+ 9 N 39.7230 23.2820 51.9060 N.am 1 ALA -0.2612
22
+ 10 CA 39.5610 24.5920 51.2830 C.3 1 ALA 0.1283
23
+ 11 C 38.3490 24.5570 50.3590 C.2 1 ALA 0.2037
24
+ 12 O 37.8210 23.4830 50.0640 O.2 1 ALA -0.3944
25
+ 13 CB 40.8120 24.9560 50.4940 C.3 1 ALA -0.0244
26
+ 14 N 37.9060 25.7260 49.9070 N.am 1 ASP -0.2622
27
+ 15 CA 36.7590 25.8000 49.0080 C.3 1 ASP 0.1423
28
+ 16 C 37.1600 25.2760 47.6310 C.2 1 ASP 0.2057
29
+ 17 O 38.2780 25.5140 47.1720 O.2 1 ASP -0.3943
30
+ 18 CB 36.2610 27.2410 48.8930 C.3 1 ASP 0.0406
31
+ 19 CG 35.9070 27.8480 50.2420 C.2 1 ASP 0.0393
32
+ 20 OD1 35.6110 27.0910 51.1940 O.co2 1 ASP -0.5688
33
+ 21 OD2 35.9090 29.0910 50.3420 O.co2 1 ASP -0.5688
34
+ 22 N 36.2460 24.5710 46.9720 N.am 1 THR -0.2612
35
+ 23 CA 36.5290 23.9950 45.6610 C.3 1 THR 0.1565
36
+ 24 C 35.7180 24.5790 44.4990 C.2 1 THR 0.2065
37
+ 25 O 34.6200 25.1090 44.6830 O.2 1 THR -0.3943
38
+ 26 CB 36.3160 22.4640 45.6820 C.3 1 THR 0.0924
39
+ 27 OG1 34.9630 22.1710 46.0560 O.3 1 THR -0.3874
40
+ 28 CG2 37.2600 21.8120 46.6780 C.3 1 THR -0.0346
41
+ 29 N 36.2800 24.4590 43.2990 N.am 1 LEU -0.2636
42
+ 30 CA 35.6590 24.9550 42.0730 C.3 1 LEU 0.1312
43
+ 31 C 35.0140 23.8460 41.2480 C.2 1 LEU 0.2039
44
+ 32 O 35.4810 22.7050 41.2440 O.2 1 LEU -0.3944
45
+ 33 CB 36.7050 25.6490 41.1930 C.3 1 LEU -0.0101
46
+ 34 CG 37.2250 27.0280 41.5870 C.3 1 LEU -0.0425
47
+ 35 CD1 38.3710 27.4300 40.6640 C.3 1 LEU -0.0625
48
+ 36 CD2 36.0860 28.0340 41.5030 C.3 1 LEU -0.0625
49
+ 37 N 33.9350 24.1940 40.5520 N.am 1 LEU -0.2637
50
+ 38 CA 33.2410 23.2620 39.6740 C.3 1 LEU 0.1312
51
+ 39 C 33.4980 23.8020 38.2700 C.2 1 LEU 0.2040
52
+ 40 O 33.2340 24.9720 37.9870 O.2 1 LEU -0.3944
53
+ 41 CB 31.7370 23.2350 39.9760 C.3 1 LEU -0.0101
54
+ 42 CG 31.3180 22.6360 41.3240 C.3 1 LEU -0.0425
55
+ 43 CD1 29.8380 22.8940 41.5690 C.3 1 LEU -0.0625
56
+ 44 CD2 31.6260 21.1370 41.3400 C.3 1 LEU -0.0625
57
+ 45 N 34.0270 22.9520 37.3980 N.am 1 HIS -0.2625
58
+ 46 CA 34.3530 23.3550 36.0350 C.3 1 HIS 0.1369
59
+ 47 C 33.2730 22.9840 35.0340 C.2 1 HIS 0.2055
60
+ 48 O 32.9790 21.8080 34.8150 O.2 1 HIS -0.3942
61
+ 49 CB 35.6910 22.7350 35.6380 C.3 1 HIS 0.0145
62
+ 50 CG 36.7770 23.0010 36.6310 C.2 1 HIS -0.0027
63
+ 51 ND1 37.2610 24.2680 36.8780 N.2 1 HIS -0.3252
64
+ 52 CD2 37.4250 22.1760 37.4870 C.2 1 HIS 0.0291
65
+ 53 CE1 38.1600 24.2130 37.8450 C.2 1 HIS 0.0907
66
+ 54 NE2 38.2780 22.9550 38.2320 N.pl3 1 HIS -0.2752
67
+ 55 N 32.6810 24.0080 34.4310 N.am 1 PHE -0.2618
68
+ 56 CA 31.6230 23.8180 33.4530 C.3 1 PHE 0.1404
69
+ 57 C 32.0620 24.3370 32.0940 C.2 1 PHE 0.2059
70
+ 58 O 32.8520 25.2770 31.9990 O.2 1 PHE -0.3942
71
+ 59 CB 30.3650 24.5540 33.9090 C.3 1 PHE 0.0214
72
+ 60 CG 29.8140 24.0550 35.2140 C.ar 1 PHE -0.0386
73
+ 61 CD1 29.0120 22.9170 35.2570 C.ar 1 PHE -0.0601
74
+ 62 CD2 30.1100 24.7120 36.4050 C.ar 1 PHE -0.0601
75
+ 63 CE1 28.5100 22.4410 36.4690 C.ar 1 PHE -0.0686
76
+ 64 CE2 29.6150 24.2460 37.6200 C.ar 1 PHE -0.0686
77
+ 65 CZ 28.8130 23.1060 37.6520 C.ar 1 PHE -0.0687
78
+ 66 N 31.5510 23.7080 31.0430 N.am 1 ALA -0.2639
79
+ 67 CA 31.8770 24.1060 29.6820 C.3 1 ALA 0.1282
80
+ 68 C 30.7170 23.7670 28.7600 C.2 1 ALA 0.2037
81
+ 69 O 30.7670 22.7930 28.0100 O.2 1 ALA -0.3944
82
+ 70 CB 33.1510 23.4040 29.2140 C.3 1 ALA -0.0244
83
+ 71 N 29.6640 24.5730 28.8350 N.am 1 THR -0.2613
84
+ 72 CA 28.4810 24.3890 28.0000 C.3 1 THR 0.1565
85
+ 73 C 28.6060 25.3390 26.8040 C.2 1 THR 0.2065
86
+ 74 O 28.3500 26.5360 26.9340 O.2 1 THR -0.3943
87
+ 75 CB 27.1950 24.7280 28.7940 C.3 1 THR 0.0924
88
+ 76 OG1 27.1970 24.0130 30.0370 O.3 1 THR -0.3874
89
+ 77 CG2 25.9540 24.3490 27.9990 C.3 1 THR -0.0346
90
+ 78 N 29.0170 24.8100 25.6500 N.am 1 GLU -0.2635
91
+ 79 CA 29.1810 25.6260 24.4430 C.3 1 GLU 0.1325
92
+ 80 C 27.8920 25.7160 23.6300 C.2 1 GLU 0.2041
93
+ 81 O 27.7060 26.6410 22.8330 O.2 1 GLU -0.3944
94
+ 82 CB 30.3070 25.0720 23.5600 C.3 1 GLU -0.0008
95
+ 83 CG 30.4860 25.8320 22.2450 C.3 1 GLU 0.0044
96
+ 84 CD 31.6700 25.3440 21.4210 C.2 1 GLU 0.0350
97
+ 85 OE1 31.8640 24.1130 21.3100 O.co2 1 GLU -0.5690
98
+ 86 OE2 32.4000 26.1940 20.8690 O.co2 1 GLU -0.5690
99
+ 87 N 27.0060 24.7470 23.8280 N.am 1 SER -0.2616
100
+ 88 CA 25.7330 24.7380 23.1260 C.3 1 SER 0.1539
101
+ 89 C 24.6160 24.5350 24.1390 C.2 1 SER 0.2063
102
+ 90 O 24.1300 25.4940 24.7420 O.2 1 SER -0.3943
103
+ 91 CB 25.7050 23.6210 22.0820 C.3 1 SER 0.0843
104
+ 92 OG 25.9570 22.3630 22.6770 O.3 1 SER -0.3903
105
+ 93 N 24.2230 23.2800 24.3300 N.am 1 THR -0.2613
106
+ 94 CA 23.1660 22.9380 25.2700 C.3 1 THR 0.1567
107
+ 95 C 23.5400 21.6710 26.0300 C.2 1 THR 0.2090
108
+ 96 O 23.7420 20.6140 25.4290 O.2 1 THR -0.3941
109
+ 97 CB 21.8300 22.6980 24.5410 C.3 1 THR 0.0924
110
+ 98 OG1 21.4710 23.8730 23.8020 O.3 1 THR -0.3874
111
+ 99 CG2 20.7270 22.3750 25.5410 C.3 1 THR -0.0346
112
+ 100 N 23.6300 21.7590 27.3680 N.am 1 PRO -0.2498
113
+ 101 CA 23.9870 20.5850 28.1690 C.3 1 PRO 0.1337
114
+ 102 C 23.0050 19.4420 27.9340 C.2 1 PRO 0.2036
115
+ 103 O 21.7930 19.6570 27.8450 O.2 1 PRO -0.3944
116
+ 104 CB 23.9450 21.1170 29.6010 C.3 1 PRO -0.0104
117
+ 105 CG 22.8700 22.1560 29.5340 C.3 1 PRO -0.0281
118
+ 106 CD 23.1840 22.8670 28.2330 C.3 1 PRO 0.0369
119
+ 107 N 23.5340 18.2290 27.8240 N.am 1 ASP -0.2679
120
+ 108 CA 22.6940 17.0650 27.5890 C.3 1 ASP 0.1057
121
+ 109 C 23.5350 15.7970 27.7130 C.2 1 ASP 0.0618
122
+ 110 O 24.7730 15.9260 27.8370 O.co2 1 ASP -0.5665
123
+ 111 CB 22.0740 17.1610 26.1900 C.3 1 ASP 0.0351
124
+ 112 CG 20.9010 16.2220 26.0040 C.2 1 ASP 0.0387
125
+ 113 OD1 19.9280 16.3260 26.7820 O.co2 1 ASP -0.5688
126
+ 114 OD2 20.9470 15.3850 25.0770 O.co2 1 ASP -0.5688
127
+ 115 OXT 22.9520 14.6910 27.6860 O.co2 1 ASP -0.5665
128
+ 116 H1 40.6493 20.5627 54.6587 H 1 ASP 0.2016
129
+ 117 H2 40.4484 22.1471 55.0573 H 1 ASP 0.2016
130
+ 118 H3 41.2714 21.7401 53.6911 H 1 ASP 0.2016
131
+ 119 H4 39.3049 20.8129 52.6820 H 1 ASP 0.1117
132
+ 120 H5 37.9022 21.8997 55.1748 H 1 ASP 0.0512
133
+ 121 H6 38.3065 20.1686 54.9167 H 1 ASP 0.0512
134
+ 122 H7 40.3995 22.6429 51.5401 H 1 ALA 0.1884
135
+ 123 H8 39.3984 25.3478 52.0655 H 1 ALA 0.0797
136
+ 124 H9 40.6780 25.9441 50.0297 H 1 ALA 0.0277
137
+ 125 H10 40.9835 24.2030 49.7107 H 1 ALA 0.0277
138
+ 126 H11 41.6779 24.9838 51.1718 H 1 ALA 0.0277
139
+ 127 H12 38.3662 26.5683 50.1876 H 1 ASP 0.1884
140
+ 128 H13 35.9484 25.1742 49.4094 H 1 ASP 0.0819
141
+ 129 H14 35.3650 27.2541 48.2550 H 1 ASP 0.0478
142
+ 130 H15 37.0505 27.8504 48.4290 H 1 ASP 0.0478
143
+ 131 H16 35.3451 24.4322 47.3832 H 1 THR 0.1884
144
+ 132 H17 37.5904 24.1915 45.4493 H 1 THR 0.0826
145
+ 133 H18 36.5128 22.0591 44.6783 H 1 THR 0.0639
146
+ 134 H19 34.8357 21.2296 46.0679 H 1 THR 0.2101
147
+ 135 H20 37.0959 20.7243 46.6808 H 1 THR 0.0257
148
+ 136 H21 37.0673 22.2144 47.6834 H 1 THR 0.0257
149
+ 137 H22 38.3003 22.0251 46.3909 H 1 THR 0.0257
150
+ 138 H23 37.1700 24.0078 43.2330 H 1 LEU 0.1883
151
+ 139 H24 34.8824 25.6824 42.3518 H 1 LEU 0.0800
152
+ 140 H25 36.2639 25.7483 40.1902 H 1 LEU 0.0315
153
+ 141 H26 37.5771 24.9803 41.1454 H 1 LEU 0.0315
154
+ 142 H27 37.5965 26.9929 42.6218 H 1 LEU 0.0298
155
+ 143 H28 38.7422 28.4246 40.9522 H 1 LEU 0.0232
156
+ 144 H29 38.0117 27.4597 39.6248 H 1 LEU 0.0232
157
+ 145 H30 39.1855 26.6957 40.7495 H 1 LEU 0.0232
158
+ 146 H31 35.2727 27.7240 42.1756 H 1 LEU 0.0232
159
+ 147 H32 35.7108 28.0777 40.4699 H 1 LEU 0.0232
160
+ 148 H33 36.4512 29.0273 41.8028 H 1 LEU 0.0232
161
+ 149 H34 33.5883 25.1283 40.6346 H 1 LEU 0.1883
162
+ 150 H35 33.6531 22.2479 39.7822 H 1 LEU 0.0800
163
+ 151 H36 31.2480 22.6488 39.1840 H 1 LEU 0.0315
164
+ 152 H37 31.3714 24.2720 39.9436 H 1 LEU 0.0315
165
+ 153 H38 31.8957 23.1219 42.1241 H 1 LEU 0.0298
166
+ 154 H39 29.5458 22.4615 42.5373 H 1 LEU 0.0232
167
+ 155 H40 29.2469 22.4289 40.7663 H 1 LEU 0.0232
168
+ 156 H41 29.6517 23.9780 41.5806 H 1 LEU 0.0232
169
+ 157 H42 32.7001 20.9815 41.1607 H 1 LEU 0.0232
170
+ 158 H43 31.0462 20.6351 40.5514 H 1 LEU 0.0232
171
+ 159 H44 31.3532 20.7170 42.3194 H 1 LEU 0.0232
172
+ 160 H45 34.2066 22.0106 37.6834 H 1 HIS 0.1885
173
+ 161 H46 34.4593 24.4498 36.0210 H 1 HIS 0.0817
174
+ 162 H47 35.9953 23.1510 34.6662 H 1 HIS 0.0420
175
+ 163 H48 35.5593 21.6468 35.5460 H 1 HIS 0.0420
176
+ 164 H49 37.2949 21.0980 37.5697 H 1 HIS 0.0729
177
+ 165 H50 38.7097 25.0598 38.2532 H 1 HIS 0.1199
178
+ 166 H51 38.9074 22.6134 38.9723 H 1 HIS 0.2361
179
+ 167 H52 32.9718 24.9378 34.6565 H 1 PHE 0.1885
180
+ 168 H53 31.4008 22.7439 33.3701 H 1 PHE 0.0823
181
+ 169 H54 29.5918 24.4321 33.1362 H 1 PHE 0.0474
182
+ 170 H55 30.6077 25.6211 34.0198 H 1 PHE 0.0474
183
+ 171 H56 28.7748 22.3945 34.3374 H 1 PHE 0.0557
184
+ 172 H57 30.7341 25.5981 36.3862 H 1 PHE 0.0557
185
+ 173 H58 27.8855 21.5552 36.4882 H 1 PHE 0.0599
186
+ 174 H59 29.8527 24.7686 38.5395 H 1 PHE 0.0599
187
+ 175 H60 28.4269 22.7392 38.5962 H 1 PHE 0.0559
188
+ 176 H61 30.9262 22.9412 31.1902 H 1 ALA 0.1883
189
+ 177 H62 32.0439 25.1930 29.6592 H 1 ALA 0.0797
190
+ 178 H63 33.3839 23.7148 28.1848 H 1 ALA 0.0277
191
+ 179 H64 33.0012 22.3146 29.2430 H 1 ALA 0.0277
192
+ 180 H65 33.9850 23.6773 29.8771 H 1 ALA 0.0277
193
+ 181 H66 29.6823 25.3320 29.4859 H 1 THR 0.1884
194
+ 182 H67 28.4308 23.3474 27.6500 H 1 THR 0.0826
195
+ 183 H68 27.1745 25.8089 28.9969 H 1 THR 0.0639
196
+ 184 H69 27.9590 24.2656 30.5451 H 1 THR 0.2101
197
+ 185 H70 25.0550 24.5985 28.5817 H 1 THR 0.0257
198
+ 186 H71 25.9677 23.2690 27.7905 H 1 THR 0.0257
199
+ 187 H72 25.9421 24.9056 27.0503 H 1 THR 0.0257
200
+ 188 H73 29.2184 23.8314 25.6073 H 1 GLU 0.1883
201
+ 189 H74 29.4571 26.6429 24.7587 H 1 GLU 0.0801
202
+ 190 H75 30.0801 24.0214 23.3260 H 1 GLU 0.0330
203
+ 191 H76 31.2498 25.1267 24.1240 H 1 GLU 0.0330
204
+ 192 H77 30.6369 26.8969 22.4754 H 1 GLU 0.0433
205
+ 193 H78 29.5713 25.7125 21.6458 H 1 GLU 0.0433
206
+ 194 H79 27.2180 24.0110 24.4709 H 1 SER 0.1884
207
+ 195 H80 25.5925 25.7041 22.6191 H 1 SER 0.0823
208
+ 196 H81 26.4750 23.8199 21.3220 H 1 SER 0.0606
209
+ 197 H82 24.7146 23.6005 21.6039 H 1 SER 0.0606
210
+ 198 H83 26.8133 22.3743 23.0883 H 1 SER 0.2097
211
+ 199 H84 24.6669 22.5486 23.8123 H 1 THR 0.1884
212
+ 200 H85 23.0426 23.7670 25.9825 H 1 THR 0.0826
213
+ 201 H86 21.9458 21.8526 23.8468 H 1 THR 0.0639
214
+ 202 H87 20.6472 23.7239 23.3529 H 1 THR 0.2101
215
+ 203 H88 19.7822 22.2070 25.0032 H 1 THR 0.0257
216
+ 204 H89 20.6069 23.2166 26.2390 H 1 THR 0.0257
217
+ 205 H90 20.9954 21.4681 26.1027 H 1 THR 0.0257
218
+ 206 H91 25.0006 20.2379 27.9198 H 1 PRO 0.0802
219
+ 207 H92 24.9094 21.5619 29.8874 H 1 PRO 0.0313
220
+ 208 H93 23.6829 20.3203 30.3127 H 1 PRO 0.0313
221
+ 209 H94 22.9296 22.8458 30.3887 H 1 PRO 0.0287
222
+ 210 H95 21.8720 21.6945 29.5042 H 1 PRO 0.0287
223
+ 211 H96 22.2898 23.3581 27.8218 H 1 PRO 0.0524
224
+ 212 H97 23.9818 23.6120 28.3689 H 1 PRO 0.0524
225
+ 213 H98 24.5242 18.1141 27.9039 H 1 ASP 0.1876
226
+ 214 H99 21.8898 17.0387 28.3390 H 1 ASP 0.0745
227
+ 215 H100 22.8449 16.9124 25.4458 H 1 ASP 0.0471
228
+ 216 H101 21.7277 18.1925 26.0287 H 1 ASP 0.0471
229
+ @<TRIPOS>BOND
230
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231
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232
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233
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234
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235
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236
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237
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244
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245
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+ $$$$
1t08/1t08_protein_esmfold_aligned_tr_fix.pdb ADDED
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1t08/1t08_protein_processed_fix.pdb ADDED
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+ $$$$