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THU-ATOM
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PDBbind_test

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Add batch 21

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  1. 6om4/6om4_ligand.mol2 +292 -0
  2. 6om4/6om4_ligand.sdf +284 -0
  3. 6om4/6om4_protein_alphafold_aligned_tr_fix.pdb +0 -0
  4. 6om4/6om4_protein_esmfold_aligned_tr_fix.pdb +0 -0
  5. 6om4/6om4_protein_processed_fix.pdb +0 -0
  6. 6om4/6om4_rdkit_ligand.pdb +205 -0
  7. 6ooy/6ooy_ligand.mol2 +94 -0
  8. 6ooy/6ooy_ligand.sdf +84 -0
  9. 6ooy/6ooy_protein_alphafold_aligned_tr_fix.pdb +0 -0
  10. 6ooy/6ooy_protein_esmfold_aligned_tr_fix.pdb +0 -0
  11. 6ooy/6ooy_protein_processed_fix.pdb +0 -0
  12. 6ooy/6ooy_rdkit_ligand.pdb +58 -0
  13. 6ooz/6ooz_ligand.mol2 +113 -0
  14. 6ooz/6ooz_ligand.sdf +103 -0
  15. 6ooz/6ooz_protein_alphafold_aligned_tr_fix.pdb +0 -0
  16. 6ooz/6ooz_protein_esmfold_aligned_tr_fix.pdb +0 -0
  17. 6ooz/6ooz_protein_processed_fix.pdb +0 -0
  18. 6ooz/6ooz_rdkit_ligand.pdb +72 -0
  19. 6op0/6op0_ligand.mol2 +134 -0
  20. 6op0/6op0_ligand.sdf +124 -0
  21. 6op0/6op0_protein_alphafold_aligned_tr_fix.pdb +0 -0
  22. 6op0/6op0_protein_esmfold_aligned_tr_fix.pdb +0 -0
  23. 6op0/6op0_protein_processed_fix.pdb +0 -0
  24. 6op0/6op0_rdkit_ligand.pdb +91 -0
  25. 6op9/6op9_ligand.mol2 +153 -0
  26. 6op9/6op9_ligand.sdf +143 -0
  27. 6op9/6op9_protein_alphafold_aligned_tr_fix.pdb +0 -0
  28. 6op9/6op9_protein_esmfold_aligned_tr_fix.pdb +0 -0
  29. 6op9/6op9_protein_processed_fix.pdb +0 -0
  30. 6op9/6op9_rdkit_ligand.pdb +101 -0
  31. 6os5/6os5_ligand.mol2 +71 -0
  32. 6os5/6os5_ligand.sdf +61 -0
  33. 6os5/6os5_protein_alphafold_aligned_tr_fix.pdb +0 -0
  34. 6os5/6os5_protein_esmfold_aligned_tr_fix.pdb +0 -0
  35. 6os5/6os5_protein_processed_fix.pdb +0 -0
  36. 6os5/6os5_rdkit_ligand.pdb +42 -0
  37. 6os6/6os6_ligand.mol2 +71 -0
  38. 6os6/6os6_ligand.sdf +61 -0
  39. 6os6/6os6_protein_alphafold_aligned_tr_fix.pdb +0 -0
  40. 6os6/6os6_protein_esmfold_aligned_tr_fix.pdb +0 -0
  41. 6os6/6os6_protein_processed_fix.pdb +0 -0
  42. 6os6/6os6_rdkit_ligand.pdb +42 -0
  43. 6ott/6ott_ligand.mol2 +110 -0
  44. 6ott/6ott_ligand.sdf +112 -0
  45. 6ott/6ott_protein_alphafold_aligned_tr_fix.pdb +0 -0
  46. 6ott/6ott_protein_esmfold_aligned_tr_fix.pdb +0 -0
  47. 6ott/6ott_protein_processed_fix.pdb +0 -0
  48. 6ott/6ott_rdkit_ligand.pdb +83 -0
  49. 6ovz/6ovz_ligand.mol2 +62 -0
  50. 6ovz/6ovz_ligand.sdf +52 -0
6om4/6om4_ligand.mol2 ADDED
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+ M END
284
+ $$$$
6om4/6om4_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6om4/6om4_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6om4/6om4_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6om4/6om4_rdkit_ligand.pdb ADDED
@@ -0,0 +1,205 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6om4_ligand
2
+ HETATM 1 N1 UNL 1 -11.134 -0.106 -1.709 1.00 0.00 N
3
+ HETATM 2 C1 UNL 1 -11.073 -0.945 -2.873 1.00 0.00 C
4
+ HETATM 3 O1 UNL 1 -10.394 -0.521 -3.832 1.00 0.00 O
5
+ HETATM 4 C2 UNL 1 -10.466 1.171 -1.602 1.00 0.00 C
6
+ HETATM 5 C3 UNL 1 -11.379 2.338 -1.561 1.00 0.00 C
7
+ HETATM 6 C4 UNL 1 -12.365 2.440 -0.475 1.00 0.00 C
8
+ HETATM 7 S1 UNL 1 -13.554 1.133 -0.311 1.00 0.00 S
9
+ HETATM 8 C5 UNL 1 -14.727 1.400 1.041 1.00 0.00 C
10
+ HETATM 9 C6 UNL 1 -9.401 1.158 -0.573 1.00 0.00 C
11
+ HETATM 10 O2 UNL 1 -8.768 2.220 -0.339 1.00 0.00 O
12
+ HETATM 11 N2 UNL 1 -9.042 0.011 0.175 1.00 0.00 N
13
+ HETATM 12 C7 UNL 1 -8.017 -0.055 1.187 1.00 0.00 C
14
+ HETATM 13 C8 UNL 1 -6.846 -0.837 0.727 1.00 0.00 C
15
+ HETATM 14 O3 UNL 1 -5.857 -1.083 1.474 1.00 0.00 O
16
+ HETATM 15 C9 UNL 1 -8.494 -0.451 2.541 1.00 0.00 C
17
+ HETATM 16 C10 UNL 1 -9.161 -1.782 2.634 1.00 0.00 C
18
+ HETATM 17 C11 UNL 1 -9.575 -2.014 4.092 1.00 0.00 C
19
+ HETATM 18 N3 UNL 1 -10.478 -1.014 4.574 1.00 0.00 N
20
+ HETATM 19 C12 UNL 1 -11.826 -0.932 4.062 1.00 0.00 C
21
+ HETATM 20 N4 UNL 1 -12.495 0.319 3.989 1.00 0.00 N
22
+ HETATM 21 N5 UNL 1 -12.439 -1.987 3.664 1.00 0.00 N
23
+ HETATM 22 N6 UNL 1 -6.765 -1.348 -0.586 1.00 0.00 N
24
+ HETATM 23 C13 UNL 1 -5.655 -2.101 -1.120 1.00 0.00 C
25
+ HETATM 24 C14 UNL 1 -4.848 -1.262 -2.049 1.00 0.00 C
26
+ HETATM 25 O4 UNL 1 -3.887 -1.783 -2.618 1.00 0.00 O
27
+ HETATM 26 C15 UNL 1 -6.168 -3.327 -1.809 1.00 0.00 C
28
+ HETATM 27 O5 UNL 1 -7.028 -2.930 -2.846 1.00 0.00 O
29
+ HETATM 28 C16 UNL 1 -6.985 -4.123 -0.804 1.00 0.00 C
30
+ HETATM 29 N7 UNL 1 -5.161 0.097 -2.282 1.00 0.00 N
31
+ HETATM 30 C17 UNL 1 -4.433 0.971 -3.145 1.00 0.00 C
32
+ HETATM 31 C18 UNL 1 -3.032 1.236 -2.804 1.00 0.00 C
33
+ HETATM 32 O6 UNL 1 -2.394 2.022 -3.584 1.00 0.00 O
34
+ HETATM 33 N8 UNL 1 -2.301 0.717 -1.703 1.00 0.00 N
35
+ HETATM 34 C19 UNL 1 -0.928 1.128 -1.555 1.00 0.00 C
36
+ HETATM 35 C20 UNL 1 0.057 0.119 -2.054 1.00 0.00 C
37
+ HETATM 36 O7 UNL 1 -0.195 -1.062 -2.339 1.00 0.00 O
38
+ HETATM 37 C21 UNL 1 -0.592 1.424 -0.105 1.00 0.00 C
39
+ HETATM 38 C22 UNL 1 -1.390 2.493 0.500 1.00 0.00 C
40
+ HETATM 39 O8 UNL 1 -2.294 3.115 -0.154 1.00 0.00 O
41
+ HETATM 40 N9 UNL 1 -1.190 2.878 1.838 1.00 0.00 N
42
+ HETATM 41 N10 UNL 1 1.395 0.575 -2.216 1.00 0.00 N
43
+ HETATM 42 C23 UNL 1 2.504 -0.215 -2.674 1.00 0.00 C
44
+ HETATM 43 C24 UNL 1 3.785 0.041 -2.000 1.00 0.00 C
45
+ HETATM 44 O9 UNL 1 4.790 -0.575 -2.427 1.00 0.00 O
46
+ HETATM 45 C25 UNL 1 2.668 -0.087 -4.199 1.00 0.00 C
47
+ HETATM 46 N11 UNL 1 3.928 0.934 -0.918 1.00 0.00 N
48
+ HETATM 47 C26 UNL 1 5.117 1.281 -0.211 1.00 0.00 C
49
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50
+ HETATM 49 O10 UNL 1 6.472 1.256 -2.254 1.00 0.00 O
51
+ HETATM 50 C28 UNL 1 5.355 0.439 1.006 1.00 0.00 C
52
+ HETATM 51 C29 UNL 1 5.479 -0.997 0.685 1.00 0.00 C
53
+ HETATM 52 O11 UNL 1 4.517 -1.791 0.573 1.00 0.00 O
54
+ HETATM 53 O12 UNL 1 6.762 -1.552 0.483 1.00 0.00 O
55
+ HETATM 54 O13 UNL 1 9.299 1.146 -2.190 1.00 0.00 O
56
+ HETATM 55 P1 UNL 1 9.023 2.130 -1.112 1.00 0.00 P
57
+ HETATM 56 O14 UNL 1 9.051 3.704 -1.786 1.00 0.00 O
58
+ HETATM 57 N12 UNL 1 7.505 1.888 -0.306 1.00 0.00 N
59
+ HETATM 58 O15 UNL 1 10.239 2.141 0.086 1.00 0.00 O
60
+ HETATM 59 C30 UNL 1 10.975 0.980 -0.031 1.00 0.00 C
61
+ HETATM 60 C31 UNL 1 11.922 0.775 1.104 1.00 0.00 C
62
+ HETATM 61 C32 UNL 1 13.104 1.763 1.088 1.00 0.00 C
63
+ HETATM 62 O16 UNL 1 12.727 3.044 1.393 1.00 0.00 O
64
+ HETATM 63 C33 UNL 1 13.937 1.105 2.211 1.00 0.00 C
65
+ HETATM 64 O17 UNL 1 13.317 1.546 3.399 1.00 0.00 O
66
+ HETATM 65 C34 UNL 1 13.620 -0.335 1.990 1.00 0.00 C
67
+ HETATM 66 O18 UNL 1 12.649 -0.413 0.979 1.00 0.00 O
68
+ HETATM 67 N13 UNL 1 14.725 -1.175 1.660 1.00 0.00 N
69
+ HETATM 68 C35 UNL 1 15.905 -0.846 1.120 1.00 0.00 C
70
+ HETATM 69 C36 UNL 1 16.657 -2.004 0.985 1.00 0.00 C
71
+ HETATM 70 N14 UNL 1 15.902 -3.024 1.455 1.00 0.00 N
72
+ HETATM 71 C37 UNL 1 14.735 -2.529 1.864 1.00 0.00 C
73
+ HETATM 72 N15 UNL 1 16.443 0.302 0.722 1.00 0.00 N
74
+ HETATM 73 C38 UNL 1 17.679 0.337 0.205 1.00 0.00 C
75
+ HETATM 74 N16 UNL 1 18.416 -0.795 0.072 1.00 0.00 N
76
+ HETATM 75 C39 UNL 1 17.924 -1.968 0.454 1.00 0.00 C
77
+ HETATM 76 N17 UNL 1 18.691 -3.179 0.315 1.00 0.00 N
78
+ HETATM 77 H1 UNL 1 -11.714 -0.519 -0.923 1.00 0.00 H
79
+ HETATM 78 H2 UNL 1 -11.579 -1.886 -2.929 1.00 0.00 H
80
+ HETATM 79 H3 UNL 1 -9.896 1.276 -2.581 1.00 0.00 H
81
+ HETATM 80 H4 UNL 1 -10.782 3.306 -1.526 1.00 0.00 H
82
+ HETATM 81 H5 UNL 1 -11.882 2.409 -2.568 1.00 0.00 H
83
+ HETATM 82 H6 UNL 1 -11.880 2.601 0.530 1.00 0.00 H
84
+ HETATM 83 H7 UNL 1 -12.946 3.396 -0.648 1.00 0.00 H
85
+ HETATM 84 H8 UNL 1 -14.276 2.131 1.737 1.00 0.00 H
86
+ HETATM 85 H9 UNL 1 -14.968 0.452 1.543 1.00 0.00 H
87
+ HETATM 86 H10 UNL 1 -15.633 1.891 0.604 1.00 0.00 H
88
+ HETATM 87 H11 UNL 1 -9.586 -0.864 -0.045 1.00 0.00 H
89
+ HETATM 88 H12 UNL 1 -7.592 0.997 1.326 1.00 0.00 H
90
+ HETATM 89 H13 UNL 1 -9.154 0.340 2.989 1.00 0.00 H
91
+ HETATM 90 H14 UNL 1 -7.591 -0.467 3.206 1.00 0.00 H
92
+ HETATM 91 H15 UNL 1 -8.410 -2.566 2.377 1.00 0.00 H
93
+ HETATM 92 H16 UNL 1 -10.069 -1.878 2.032 1.00 0.00 H
94
+ HETATM 93 H17 UNL 1 -8.670 -2.067 4.745 1.00 0.00 H
95
+ HETATM 94 H18 UNL 1 -10.096 -2.984 4.132 1.00 0.00 H
96
+ HETATM 95 H19 UNL 1 -10.213 -0.313 5.299 1.00 0.00 H
97
+ HETATM 96 H20 UNL 1 -12.055 1.121 3.513 1.00 0.00 H
98
+ HETATM 97 H21 UNL 1 -13.439 0.442 4.417 1.00 0.00 H
99
+ HETATM 98 H22 UNL 1 -13.394 -1.920 3.303 1.00 0.00 H
100
+ HETATM 99 H23 UNL 1 -7.566 -1.181 -1.245 1.00 0.00 H
101
+ HETATM 100 H24 UNL 1 -4.986 -2.359 -0.280 1.00 0.00 H
102
+ HETATM 101 H25 UNL 1 -5.339 -3.961 -2.215 1.00 0.00 H
103
+ HETATM 102 H26 UNL 1 -7.951 -3.279 -2.710 1.00 0.00 H
104
+ HETATM 103 H27 UNL 1 -8.067 -3.881 -0.840 1.00 0.00 H
105
+ HETATM 104 H28 UNL 1 -6.647 -3.880 0.246 1.00 0.00 H
106
+ HETATM 105 H29 UNL 1 -6.823 -5.218 -0.906 1.00 0.00 H
107
+ HETATM 106 H30 UNL 1 -6.020 0.498 -1.758 1.00 0.00 H
108
+ HETATM 107 H31 UNL 1 -4.950 1.984 -3.098 1.00 0.00 H
109
+ HETATM 108 H32 UNL 1 -4.551 0.692 -4.228 1.00 0.00 H
110
+ HETATM 109 H33 UNL 1 -2.773 0.071 -1.038 1.00 0.00 H
111
+ HETATM 110 H34 UNL 1 -0.738 2.020 -2.151 1.00 0.00 H
112
+ HETATM 111 H35 UNL 1 -0.914 0.471 0.443 1.00 0.00 H
113
+ HETATM 112 H36 UNL 1 0.469 1.588 0.086 1.00 0.00 H
114
+ HETATM 113 H37 UNL 1 -0.849 3.809 2.134 1.00 0.00 H
115
+ HETATM 114 H38 UNL 1 -1.400 2.185 2.589 1.00 0.00 H
116
+ HETATM 115 H39 UNL 1 1.588 1.599 -1.986 1.00 0.00 H
117
+ HETATM 116 H40 UNL 1 2.190 -1.281 -2.540 1.00 0.00 H
118
+ HETATM 117 H41 UNL 1 2.726 -1.099 -4.647 1.00 0.00 H
119
+ HETATM 118 H42 UNL 1 1.809 0.437 -4.660 1.00 0.00 H
120
+ HETATM 119 H43 UNL 1 3.619 0.419 -4.470 1.00 0.00 H
121
+ HETATM 120 H44 UNL 1 2.997 1.389 -0.608 1.00 0.00 H
122
+ HETATM 121 H45 UNL 1 4.940 2.352 0.159 1.00 0.00 H
123
+ HETATM 122 H46 UNL 1 6.228 0.753 1.594 1.00 0.00 H
124
+ HETATM 123 H47 UNL 1 4.430 0.520 1.650 1.00 0.00 H
125
+ HETATM 124 H48 UNL 1 6.917 -2.540 0.661 1.00 0.00 H
126
+ HETATM 125 H49 UNL 1 8.218 3.775 -2.327 1.00 0.00 H
127
+ HETATM 126 H50 UNL 1 7.450 2.076 0.726 1.00 0.00 H
128
+ HETATM 127 H51 UNL 1 11.562 0.987 -0.986 1.00 0.00 H
129
+ HETATM 128 H52 UNL 1 10.348 0.051 -0.104 1.00 0.00 H
130
+ HETATM 129 H53 UNL 1 11.453 0.883 2.083 1.00 0.00 H
131
+ HETATM 130 H54 UNL 1 13.600 1.625 0.132 1.00 0.00 H
132
+ HETATM 131 H55 UNL 1 12.926 3.623 0.607 1.00 0.00 H
133
+ HETATM 132 H56 UNL 1 14.980 1.397 2.182 1.00 0.00 H
134
+ HETATM 133 H57 UNL 1 12.930 2.421 3.246 1.00 0.00 H
135
+ HETATM 134 H58 UNL 1 13.091 -0.735 2.907 1.00 0.00 H
136
+ HETATM 135 H59 UNL 1 13.945 -3.121 2.285 1.00 0.00 H
137
+ HETATM 136 H60 UNL 1 18.161 1.242 -0.130 1.00 0.00 H
138
+ HETATM 137 H61 UNL 1 18.265 -4.042 -0.088 1.00 0.00 H
139
+ HETATM 138 H62 UNL 1 19.677 -3.211 0.609 1.00 0.00 H
140
+ CONECT 1 2 4 77
141
+ CONECT 2 3 3 78
142
+ CONECT 4 5 9 79
143
+ CONECT 5 6 80 81
144
+ CONECT 6 7 82 83
145
+ CONECT 7 8
146
+ CONECT 8 84 85 86
147
+ CONECT 9 10 10 11
148
+ CONECT 11 12 87
149
+ CONECT 12 13 15 88
150
+ CONECT 13 14 14 22
151
+ CONECT 15 16 89 90
152
+ CONECT 16 17 91 92
153
+ CONECT 17 18 93 94
154
+ CONECT 18 19 95
155
+ CONECT 19 20 21 21
156
+ CONECT 20 96 97
157
+ CONECT 21 98
158
+ CONECT 22 23 99
159
+ CONECT 23 24 26 100
160
+ CONECT 24 25 25 29
161
+ CONECT 26 27 28 101
162
+ CONECT 27 102
163
+ CONECT 28 103 104 105
164
+ CONECT 29 30 106
165
+ CONECT 30 31 107 108
166
+ CONECT 31 32 32 33
167
+ CONECT 33 34 109
168
+ CONECT 34 35 37 110
169
+ CONECT 35 36 36 41
170
+ CONECT 37 38 111 112
171
+ CONECT 38 39 39 40
172
+ CONECT 40 113 114
173
+ CONECT 41 42 115
174
+ CONECT 42 43 45 116
175
+ CONECT 43 44 44 46
176
+ CONECT 45 117 118 119
177
+ CONECT 46 47 120
178
+ CONECT 47 48 50 121
179
+ CONECT 48 49 49 57
180
+ CONECT 50 51 122 123
181
+ CONECT 51 52 52 53
182
+ CONECT 53 124
183
+ CONECT 54 55 55
184
+ CONECT 55 56 57 58
185
+ CONECT 56 125
186
+ CONECT 57 126
187
+ CONECT 58 59
188
+ CONECT 59 60 127 128
189
+ CONECT 60 61 66 129
190
+ CONECT 61 62 63 130
191
+ CONECT 62 131
192
+ CONECT 63 64 65 132
193
+ CONECT 64 133
194
+ CONECT 65 66 67 134
195
+ CONECT 67 68 71
196
+ CONECT 68 69 69 72
197
+ CONECT 69 70 75
198
+ CONECT 70 71 71
199
+ CONECT 71 135
200
+ CONECT 72 73 73
201
+ CONECT 73 74 136
202
+ CONECT 74 75 75
203
+ CONECT 75 76
204
+ CONECT 76 137 138
205
+ END
6ooy/6ooy_ligand.mol2 ADDED
@@ -0,0 +1,94 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:46 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6ooy_ligand
7
+ 38 40 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 -11.0590 1.8270 -19.9960 C.ar 1 A7M -0.0188
14
+ 2 C2 -10.7980 2.8180 -19.1040 C.ar 1 A7M -0.0630
15
+ 3 C3 -10.6050 4.1330 -19.5450 C.ar 1 A7M -0.0594
16
+ 4 C4 -10.5980 4.4460 -20.9100 C.ar 1 A7M -0.0741
17
+ 5 C5 -10.8100 3.4330 -21.8330 C.ar 1 A7M -0.0735
18
+ 6 C6 -11.0260 2.1120 -21.3760 C.ar 1 A7M -0.0482
19
+ 7 C7 -11.2550 0.3910 -19.5280 C.3 1 A7M 0.0870
20
+ 8 C9 -11.2840 0.9640 -22.3590 C.3 1 A7M -0.0367
21
+ 9 N10 -12.1760 0.2780 -18.3990 N.pl3 1 A7M -0.2202
22
+ 10 C12 -13.9510 0.3530 -17.1410 C.ar 1 A7M 0.0211
23
+ 11 C17 -15.2910 0.6090 -16.9090 C.ar 1 A7M -0.0656
24
+ 12 C18 -16.1010 1.0980 -17.9220 C.ar 1 A7M -0.0786
25
+ 13 C19 -15.5730 1.3710 -19.1730 C.ar 1 A7M -0.0766
26
+ 14 C20 -14.2400 1.1180 -19.4350 C.ar 1 A7M -0.0419
27
+ 15 O16 -10.5830 -1.1210 -15.5130 O.3 1 A7M -0.3729
28
+ 16 C15 -10.5120 -0.6400 -16.8370 C.3 1 A7M 0.1264
29
+ 17 C14 -11.8800 -0.1700 -17.1790 C.2 1 A7M 0.1511
30
+ 18 C11 -13.4450 0.6160 -18.4100 C.ar 1 A7M 0.0831
31
+ 19 N13 -12.9680 -0.1490 -16.3660 N.2 1 A7M -0.3159
32
+ 20 C21 -10.3540 5.2050 -18.5240 C.3 1 A7M -0.0358
33
+ 21 H1 -10.7389 2.5897 -18.0460 H 1 A7M 0.0478
34
+ 22 H2 -10.4294 5.4647 -21.2401 H 1 A7M 0.0482
35
+ 23 H3 -10.8102 3.6515 -22.8948 H 1 A7M 0.0521
36
+ 24 H4 -10.2786 -0.0153 -19.2255 H 1 A7M 0.0750
37
+ 25 H5 -11.6541 -0.1992 -20.3660 H 1 A7M 0.0750
38
+ 26 H6 -11.4252 0.0273 -21.7999 H 1 A7M 0.0363
39
+ 27 H7 -10.4233 0.8606 -23.0361 H 1 A7M 0.0363
40
+ 28 H8 -12.1886 1.1804 -22.9462 H 1 A7M 0.0363
41
+ 29 H9 -15.7109 0.4255 -15.9266 H 1 A7M 0.0535
42
+ 30 H10 -17.1549 1.2679 -17.7338 H 1 A7M 0.0516
43
+ 31 H11 -16.2073 1.7843 -19.9488 H 1 A7M 0.0528
44
+ 32 H12 -13.8231 1.3066 -20.4177 H 1 A7M 0.0541
45
+ 33 H13 -11.2110 -1.8325 -15.4690 H 1 A7M 0.2139
46
+ 34 H14 -10.2033 -1.4454 -17.5197 H 1 A7M 0.0831
47
+ 35 H15 -9.7951 0.1916 -16.9031 H 1 A7M 0.0831
48
+ 36 H16 -10.3994 4.7685 -17.5153 H 1 A7M 0.0377
49
+ 37 H17 -11.1200 5.9887 -18.6192 H 1 A7M 0.0377
50
+ 38 H18 -9.3587 5.6431 -18.6894 H 1 A7M 0.0377
51
+ @<TRIPOS>BOND
52
+ 1 1 2 ar
53
+ 2 1 6 ar
54
+ 3 7 1 1
55
+ 4 2 3 ar
56
+ 5 3 4 ar
57
+ 6 3 20 1
58
+ 7 5 4 ar
59
+ 8 6 5 ar
60
+ 9 6 8 1
61
+ 10 9 7 1
62
+ 11 17 9 1
63
+ 12 9 18 1
64
+ 13 10 11 ar
65
+ 14 18 10 ar
66
+ 15 10 19 1
67
+ 16 11 12 ar
68
+ 17 13 12 ar
69
+ 18 14 13 ar
70
+ 19 18 14 ar
71
+ 20 16 15 1
72
+ 21 16 17 1
73
+ 22 17 19 2
74
+ 23 2 21 1
75
+ 24 4 22 1
76
+ 25 5 23 1
77
+ 26 7 24 1
78
+ 27 7 25 1
79
+ 28 8 26 1
80
+ 29 8 27 1
81
+ 30 8 28 1
82
+ 31 11 29 1
83
+ 32 12 30 1
84
+ 33 13 31 1
85
+ 34 14 32 1
86
+ 35 15 33 1
87
+ 36 16 34 1
88
+ 37 16 35 1
89
+ 38 20 36 1
90
+ 39 20 37 1
91
+ 40 20 38 1
92
+ @<TRIPOS>SUBSTRUCTURE
93
+ 1 A7M 1
94
+
6ooy/6ooy_ligand.sdf ADDED
@@ -0,0 +1,84 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6ooy_ligand
2
+ -I-interpret-
3
+
4
+ 38 40 0 0 0 0 0 0 0 0999 V2000
5
+ -11.0590 1.8270 -19.9960 C 0 0 0 0 0
6
+ -10.7980 2.8180 -19.1040 C 0 0 0 0 0
7
+ -10.6050 4.1330 -19.5450 C 0 0 0 0 0
8
+ -10.5980 4.4460 -20.9100 C 0 0 0 0 0
9
+ -10.8100 3.4330 -21.8330 C 0 0 0 0 0
10
+ -11.0260 2.1120 -21.3760 C 0 0 0 0 0
11
+ -11.2550 0.3910 -19.5280 C 0 0 0 0 0
12
+ -11.2840 0.9640 -22.3590 C 0 0 0 0 0
13
+ -12.1760 0.2780 -18.3990 N 0 0 0 0 0
14
+ -13.9510 0.3530 -17.1410 C 0 0 0 0 0
15
+ -15.2910 0.6090 -16.9090 C 0 0 0 0 0
16
+ -16.1010 1.0980 -17.9220 C 0 0 0 0 0
17
+ -15.5730 1.3710 -19.1730 C 0 0 0 0 0
18
+ -14.2400 1.1180 -19.4350 C 0 0 0 0 0
19
+ -10.5830 -1.1210 -15.5130 O 0 0 0 0 0
20
+ -10.5120 -0.6400 -16.8370 C 0 0 0 0 0
21
+ -11.8800 -0.1700 -17.1790 C 0 0 0 0 0
22
+ -13.4450 0.6160 -18.4100 C 0 0 0 0 0
23
+ -12.9680 -0.1490 -16.3660 N 0 0 0 0 0
24
+ -10.3540 5.2050 -18.5240 C 0 0 0 0 0
25
+ -10.7386 2.5884 -18.0401 H 0 0 0 0 0
26
+ -10.4285 5.4703 -21.2419 H 0 0 0 0 0
27
+ -10.8102 3.6527 -22.9006 H 0 0 0 0 0
28
+ -10.2855 0.0124 -19.2043 H 0 0 0 0 0
29
+ -11.6779 -0.1738 -20.3588 H 0 0 0 0 0
30
+ -10.5334 0.1871 -22.2134 H 0 0 0 0 0
31
+ -12.2764 0.5503 -22.1801 H 0 0 0 0 0
32
+ -11.2249 1.3413 -23.3799 H 0 0 0 0 0
33
+ -15.7132 0.4245 -15.9212 H 0 0 0 0 0
34
+ -17.1608 1.2689 -17.7328 H 0 0 0 0 0
35
+ -16.2108 1.7866 -19.9531 H 0 0 0 0 0
36
+ -13.8208 1.3076 -20.4231 H 0 0 0 0 0
37
+ -9.7184 -1.4386 -15.2423 H 0 0 0 0 0
38
+ -10.1810 -1.4204 -17.5222 H 0 0 0 0 0
39
+ -9.7850 0.1674 -16.9242 H 0 0 0 0 0
40
+ -11.2032 5.2624 -17.8430 H 0 0 0 0 0
41
+ -9.4514 4.9654 -17.9619 H 0 0 0 0 0
42
+ -10.2259 6.1627 -19.0285 H 0 0 0 0 0
43
+ 1 2 4 0 0 0
44
+ 1 6 4 0 0 0
45
+ 7 1 1 0 0 0
46
+ 2 3 4 0 0 0
47
+ 3 4 4 0 0 0
48
+ 3 20 1 0 0 0
49
+ 5 4 4 0 0 0
50
+ 6 5 4 0 0 0
51
+ 6 8 1 0 0 0
52
+ 9 7 1 0 0 0
53
+ 17 9 4 0 0 0
54
+ 9 18 4 0 0 0
55
+ 10 11 4 0 0 0
56
+ 18 10 4 0 0 0
57
+ 10 19 4 0 0 0
58
+ 11 12 4 0 0 0
59
+ 13 12 4 0 0 0
60
+ 14 13 4 0 0 0
61
+ 18 14 4 0 0 0
62
+ 16 15 1 0 0 0
63
+ 16 17 1 0 0 0
64
+ 17 19 4 0 0 0
65
+ 2 21 1 0 0 0
66
+ 4 22 1 0 0 0
67
+ 5 23 1 0 0 0
68
+ 7 24 1 0 0 0
69
+ 7 25 1 0 0 0
70
+ 8 26 1 0 0 0
71
+ 8 27 1 0 0 0
72
+ 8 28 1 0 0 0
73
+ 11 29 1 0 0 0
74
+ 12 30 1 0 0 0
75
+ 13 31 1 0 0 0
76
+ 14 32 1 0 0 0
77
+ 15 33 1 0 0 0
78
+ 16 34 1 0 0 0
79
+ 16 35 1 0 0 0
80
+ 20 36 1 0 0 0
81
+ 20 37 1 0 0 0
82
+ 20 38 1 0 0 0
83
+ M END
84
+ $$$$
6ooy/6ooy_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ooy/6ooy_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ooy/6ooy_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ooy/6ooy_rdkit_ligand.pdb ADDED
@@ -0,0 +1,58 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6ooy_ligand
2
+ HETATM 1 C1 UNL 1 -1.274 0.423 0.218 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -1.905 -0.694 0.815 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -3.009 -1.311 0.323 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -3.562 -0.828 -0.833 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -3.002 0.250 -1.459 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -1.856 0.866 -0.920 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -0.114 0.925 0.886 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -1.358 2.064 -1.665 1.00 0.00 C
10
+ HETATM 9 N1 UNL 1 1.215 0.681 0.476 1.00 0.00 N
11
+ HETATM 10 C9 UNL 1 3.186 -0.357 0.100 1.00 0.00 C
12
+ HETATM 11 C10 UNL 1 4.140 -1.355 0.117 1.00 0.00 C
13
+ HETATM 12 C11 UNL 1 3.788 -2.533 0.728 1.00 0.00 C
14
+ HETATM 13 C12 UNL 1 2.538 -2.684 1.288 1.00 0.00 C
15
+ HETATM 14 C13 UNL 1 1.593 -1.645 1.251 1.00 0.00 C
16
+ HETATM 15 O1 UNL 1 1.605 3.063 -1.966 1.00 0.00 O
17
+ HETATM 16 C14 UNL 1 1.868 2.935 -0.637 1.00 0.00 C
18
+ HETATM 17 C15 UNL 1 2.019 1.513 -0.172 1.00 0.00 C
19
+ HETATM 18 C16 UNL 1 1.937 -0.482 0.649 1.00 0.00 C
20
+ HETATM 19 N2 UNL 1 3.220 0.877 -0.402 1.00 0.00 N
21
+ HETATM 20 C17 UNL 1 -3.653 -2.492 0.977 1.00 0.00 C
22
+ HETATM 21 H1 UNL 1 -1.502 -1.079 1.742 1.00 0.00 H
23
+ HETATM 22 H2 UNL 1 -4.453 -1.328 -1.231 1.00 0.00 H
24
+ HETATM 23 H3 UNL 1 -3.446 0.634 -2.382 1.00 0.00 H
25
+ HETATM 24 H4 UNL 1 -0.232 2.068 0.903 1.00 0.00 H
26
+ HETATM 25 H5 UNL 1 -0.132 0.716 2.011 1.00 0.00 H
27
+ HETATM 26 H6 UNL 1 -0.652 1.767 -2.433 1.00 0.00 H
28
+ HETATM 27 H7 UNL 1 -0.931 2.816 -1.009 1.00 0.00 H
29
+ HETATM 28 H8 UNL 1 -2.244 2.516 -2.188 1.00 0.00 H
30
+ HETATM 29 H9 UNL 1 5.114 -1.250 -0.315 1.00 0.00 H
31
+ HETATM 30 H10 UNL 1 4.522 -3.342 0.757 1.00 0.00 H
32
+ HETATM 31 H11 UNL 1 2.292 -3.617 1.759 1.00 0.00 H
33
+ HETATM 32 H12 UNL 1 0.642 -1.786 1.694 1.00 0.00 H
34
+ HETATM 33 H13 UNL 1 1.255 3.972 -2.127 1.00 0.00 H
35
+ HETATM 34 H14 UNL 1 2.832 3.482 -0.404 1.00 0.00 H
36
+ HETATM 35 H15 UNL 1 1.116 3.476 -0.015 1.00 0.00 H
37
+ HETATM 36 H16 UNL 1 -4.091 -3.148 0.204 1.00 0.00 H
38
+ HETATM 37 H17 UNL 1 -4.505 -2.103 1.599 1.00 0.00 H
39
+ HETATM 38 H18 UNL 1 -2.964 -3.010 1.660 1.00 0.00 H
40
+ CONECT 1 2 2 6 7
41
+ CONECT 2 3 21
42
+ CONECT 3 4 4 20
43
+ CONECT 4 5 22
44
+ CONECT 5 6 6 23
45
+ CONECT 6 8
46
+ CONECT 7 9 24 25
47
+ CONECT 8 26 27 28
48
+ CONECT 9 17 18
49
+ CONECT 10 11 11 18 19
50
+ CONECT 11 12 29
51
+ CONECT 12 13 13 30
52
+ CONECT 13 14 31
53
+ CONECT 14 18 18 32
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+ CONECT 15 16 33
55
+ CONECT 16 17 34 35
56
+ CONECT 17 19 19
57
+ CONECT 20 36 37 38
58
+ END
6ooz/6ooz_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:46 2021
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+ ###
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+
6ooz/6ooz_ligand.sdf ADDED
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+ 6ooz_ligand
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+ M END
103
+ $$$$
6ooz/6ooz_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ooz/6ooz_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ooz/6ooz_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ooz/6ooz_rdkit_ligand.pdb ADDED
@@ -0,0 +1,72 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6ooz_ligand
2
+ HETATM 1 C1 UNL 1 -1.330 -2.827 0.732 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -1.481 -4.135 0.294 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 2.849 0.466 -1.804 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -0.401 -4.734 -0.314 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 0.780 -4.040 -0.471 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 0.930 -2.723 -0.029 1.00 0.00 C
8
+ HETATM 7 N1 UNL 1 1.935 -1.852 -0.054 1.00 0.00 N
9
+ HETATM 8 C7 UNL 1 3.570 0.923 -2.903 1.00 0.00 C
10
+ HETATM 9 C8 UNL 1 4.956 2.154 -1.519 1.00 0.00 C
11
+ HETATM 10 C9 UNL 1 -0.576 0.078 1.530 1.00 0.00 C
12
+ HETATM 11 C10 UNL 1 -2.512 2.561 -0.542 1.00 0.00 C
13
+ HETATM 12 C11 UNL 1 -1.580 0.832 0.866 1.00 0.00 C
14
+ HETATM 13 C12 UNL 1 -1.435 1.904 0.032 1.00 0.00 C
15
+ HETATM 14 C13 UNL 1 -3.795 2.161 -0.296 1.00 0.00 C
16
+ HETATM 15 C14 UNL 1 -2.923 0.460 1.088 1.00 0.00 C
17
+ HETATM 16 C15 UNL 1 -5.388 0.609 0.840 1.00 0.00 C
18
+ HETATM 17 O1 UNL 1 3.589 0.003 1.539 1.00 0.00 O
19
+ HETATM 18 C16 UNL 1 2.498 0.442 0.711 1.00 0.00 C
20
+ HETATM 19 C17 UNL 1 3.180 0.855 -0.539 1.00 0.00 C
21
+ HETATM 20 N2 UNL 1 4.611 1.757 -2.756 1.00 0.00 N
22
+ HETATM 21 C18 UNL 1 4.253 1.713 -0.404 1.00 0.00 C
23
+ HETATM 22 C19 UNL 1 1.546 -0.678 0.528 1.00 0.00 C
24
+ HETATM 23 N3 UNL 1 0.273 -0.862 0.906 1.00 0.00 N
25
+ HETATM 24 C20 UNL 1 -0.147 -2.129 0.575 1.00 0.00 C
26
+ HETATM 25 C21 UNL 1 -0.088 2.407 -0.275 1.00 0.00 C
27
+ HETATM 26 C22 UNL 1 -4.000 1.089 0.537 1.00 0.00 C
28
+ HETATM 27 H1 UNL 1 -2.154 -2.372 1.201 1.00 0.00 H
29
+ HETATM 28 H2 UNL 1 -2.384 -4.713 0.397 1.00 0.00 H
30
+ HETATM 29 H3 UNL 1 2.012 -0.204 -1.917 1.00 0.00 H
31
+ HETATM 30 H4 UNL 1 -0.477 -5.771 -0.677 1.00 0.00 H
32
+ HETATM 31 H5 UNL 1 1.659 -4.476 -0.946 1.00 0.00 H
33
+ HETATM 32 H6 UNL 1 3.294 0.605 -3.896 1.00 0.00 H
34
+ HETATM 33 H7 UNL 1 5.803 2.829 -1.432 1.00 0.00 H
35
+ HETATM 34 H8 UNL 1 0.109 0.828 2.060 1.00 0.00 H
36
+ HETATM 35 H9 UNL 1 -1.005 -0.467 2.440 1.00 0.00 H
37
+ HETATM 36 H10 UNL 1 -2.378 3.407 -1.200 1.00 0.00 H
38
+ HETATM 37 H11 UNL 1 -4.662 2.656 -0.730 1.00 0.00 H
39
+ HETATM 38 H12 UNL 1 -3.099 -0.368 1.754 1.00 0.00 H
40
+ HETATM 39 H13 UNL 1 -5.649 -0.177 0.111 1.00 0.00 H
41
+ HETATM 40 H14 UNL 1 -5.347 0.132 1.849 1.00 0.00 H
42
+ HETATM 41 H15 UNL 1 -6.117 1.434 0.849 1.00 0.00 H
43
+ HETATM 42 H16 UNL 1 3.638 -0.964 1.360 1.00 0.00 H
44
+ HETATM 43 H17 UNL 1 2.116 1.318 1.218 1.00 0.00 H
45
+ HETATM 44 H18 UNL 1 4.602 2.083 0.551 1.00 0.00 H
46
+ HETATM 45 H19 UNL 1 0.451 2.792 0.593 1.00 0.00 H
47
+ HETATM 46 H20 UNL 1 0.482 1.693 -0.899 1.00 0.00 H
48
+ HETATM 47 H21 UNL 1 -0.208 3.302 -0.960 1.00 0.00 H
49
+ CONECT 1 2 2 24 27
50
+ CONECT 2 4 28
51
+ CONECT 3 8 8 19 29
52
+ CONECT 4 5 5 30
53
+ CONECT 5 6 31
54
+ CONECT 6 7 24 24
55
+ CONECT 7 22 22
56
+ CONECT 8 20 32
57
+ CONECT 9 20 20 21 33
58
+ CONECT 10 12 23 34 35
59
+ CONECT 11 13 13 14 36
60
+ CONECT 12 13 15 15
61
+ CONECT 13 25
62
+ CONECT 14 26 26 37
63
+ CONECT 15 26 38
64
+ CONECT 16 26 39 40 41
65
+ CONECT 17 18 42
66
+ CONECT 18 19 22 43
67
+ CONECT 19 21 21
68
+ CONECT 21 44
69
+ CONECT 22 23
70
+ CONECT 23 24
71
+ CONECT 25 45 46 47
72
+ END
6op0/6op0_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:47 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
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+ 6op0_ligand
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+ 57 61 1 0 0
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+
11
+
12
+ @<TRIPOS>ATOM
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+ 7 C22 -10.1310 -2.2700 15.1620 C.ar 1 A7A 0.0038
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+ 8 C21 -10.7260 -1.0670 15.5800 C.ar 1 A7A -0.0270
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+ 9 C8 -12.1200 0.4820 17.5720 C.2 1 A7A 0.1669
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+ 10 N1 -13.2080 0.4230 16.7990 N.2 1 A7A -0.3150
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+ 13 N -12.4050 -0.1110 18.7960 N.pl3 1 A7A -0.2199
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+ 14 C7 -11.4940 -0.2290 19.9570 C.3 1 A7A 0.0867
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+ 17 C5 -11.3530 -0.9040 22.7150 C.3 1 A7A -0.0367
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+ 19 C2 -10.6300 -4.2500 21.1390 C.ar 1 A7A -0.0741
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+ 20 C25 -10.9490 -2.6670 19.3920 C.ar 1 A7A -0.0630
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+ 21 C1 -10.6660 -3.9580 19.8040 C.ar 1 A7A -0.0594
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+ 22 C -10.3950 -5.0770 18.8120 C.3 1 A7A -0.0358
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+ 24 C12 -15.8450 -1.3690 19.4430 C.ar 1 A7A -0.0492
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+ 25 C11 -16.3440 -1.0340 18.1950 C.ar 1 A7A -0.0770
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+ 28 C18 -16.3060 -3.1270 21.1830 C.2 1 A7A 0.0612
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+ 29 N3 -17.4010 -3.4940 21.8500 N.pl3 1 A7A -0.2071
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+ 30 C17 -17.6650 -4.5280 22.8790 C.3 1 A7A 0.0610
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55
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56
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57
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58
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62
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63
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70
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72
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+ @<TRIPOS>SUBSTRUCTURE
133
+ 1 A7A 1
134
+
6op0/6op0_ligand.sdf ADDED
@@ -0,0 +1,124 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6op0_ligand
2
+ -I-interpret-
3
+
4
+ 57 61 0 0 0 0 0 0 0 0999 V2000
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+ -10.9990 1.8150 16.0150 O 0 0 0 0 0
6
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+ 30 56 1 0 0 0
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+ 32 57 1 0 0 0
123
+ M END
124
+ $$$$
6op0/6op0_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6op0/6op0_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6op0/6op0_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6op0/6op0_rdkit_ligand.pdb ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6op0_ligand
2
+ HETATM 1 O1 UNL 1 -3.219 0.915 0.539 1.00 0.00 O
3
+ HETATM 2 C1 UNL 1 -2.393 1.851 1.217 1.00 0.00 C
4
+ HETATM 3 C2 UNL 1 -2.921 3.173 0.810 1.00 0.00 C
5
+ HETATM 4 C3 UNL 1 -3.149 4.200 1.695 1.00 0.00 C
6
+ HETATM 5 C4 UNL 1 -3.641 5.409 1.259 1.00 0.00 C
7
+ HETATM 6 N1 UNL 1 -3.912 5.619 -0.045 1.00 0.00 N
8
+ HETATM 7 C5 UNL 1 -3.707 4.654 -0.941 1.00 0.00 C
9
+ HETATM 8 C6 UNL 1 -3.219 3.448 -0.527 1.00 0.00 C
10
+ HETATM 9 C7 UNL 1 -1.040 1.624 0.651 1.00 0.00 C
11
+ HETATM 10 N2 UNL 1 -0.432 2.561 -0.129 1.00 0.00 N
12
+ HETATM 11 C8 UNL 1 0.739 2.067 -0.502 1.00 0.00 C
13
+ HETATM 12 C9 UNL 1 0.853 0.821 0.052 1.00 0.00 C
14
+ HETATM 13 N3 UNL 1 -0.285 0.547 0.788 1.00 0.00 N
15
+ HETATM 14 C10 UNL 1 -0.366 -0.663 1.533 1.00 0.00 C
16
+ HETATM 15 C11 UNL 1 -1.149 -1.763 0.999 1.00 0.00 C
17
+ HETATM 16 C12 UNL 1 -2.398 -2.074 1.457 1.00 0.00 C
18
+ HETATM 17 C13 UNL 1 -2.975 -1.499 2.683 1.00 0.00 C
19
+ HETATM 18 C14 UNL 1 -3.178 -3.064 0.831 1.00 0.00 C
20
+ HETATM 19 C15 UNL 1 -2.696 -3.739 -0.249 1.00 0.00 C
21
+ HETATM 20 C16 UNL 1 -0.685 -2.463 -0.094 1.00 0.00 C
22
+ HETATM 21 C17 UNL 1 -1.439 -3.428 -0.706 1.00 0.00 C
23
+ HETATM 22 C18 UNL 1 -0.929 -4.180 -1.893 1.00 0.00 C
24
+ HETATM 23 C19 UNL 1 2.002 0.108 -0.203 1.00 0.00 C
25
+ HETATM 24 C20 UNL 1 3.005 0.643 -0.997 1.00 0.00 C
26
+ HETATM 25 C21 UNL 1 2.885 1.903 -1.554 1.00 0.00 C
27
+ HETATM 26 C22 UNL 1 1.743 2.619 -1.305 1.00 0.00 C
28
+ HETATM 27 C23 UNL 1 4.199 -0.149 -1.256 1.00 0.00 C
29
+ HETATM 28 C24 UNL 1 4.805 -1.069 -0.434 1.00 0.00 C
30
+ HETATM 29 N4 UNL 1 5.886 -1.588 -1.059 1.00 0.00 N
31
+ HETATM 30 C25 UNL 1 6.795 -2.580 -0.560 1.00 0.00 C
32
+ HETATM 31 N5 UNL 1 5.969 -1.017 -2.245 1.00 0.00 N
33
+ HETATM 32 C26 UNL 1 4.959 -0.136 -2.400 1.00 0.00 C
34
+ HETATM 33 H1 UNL 1 -2.846 0.832 -0.369 1.00 0.00 H
35
+ HETATM 34 H2 UNL 1 -2.461 1.757 2.302 1.00 0.00 H
36
+ HETATM 35 H3 UNL 1 -2.946 4.083 2.755 1.00 0.00 H
37
+ HETATM 36 H4 UNL 1 -3.834 6.234 1.925 1.00 0.00 H
38
+ HETATM 37 H5 UNL 1 -3.930 4.835 -1.985 1.00 0.00 H
39
+ HETATM 38 H6 UNL 1 -3.043 2.656 -1.226 1.00 0.00 H
40
+ HETATM 39 H7 UNL 1 -0.694 -0.377 2.582 1.00 0.00 H
41
+ HETATM 40 H8 UNL 1 0.673 -1.061 1.724 1.00 0.00 H
42
+ HETATM 41 H9 UNL 1 -2.188 -1.323 3.472 1.00 0.00 H
43
+ HETATM 42 H10 UNL 1 -3.625 -0.654 2.502 1.00 0.00 H
44
+ HETATM 43 H11 UNL 1 -3.630 -2.281 3.169 1.00 0.00 H
45
+ HETATM 44 H12 UNL 1 -4.167 -3.310 1.185 1.00 0.00 H
46
+ HETATM 45 H13 UNL 1 -3.309 -4.516 -0.737 1.00 0.00 H
47
+ HETATM 46 H14 UNL 1 0.293 -2.235 -0.469 1.00 0.00 H
48
+ HETATM 47 H15 UNL 1 -0.087 -4.810 -1.517 1.00 0.00 H
49
+ HETATM 48 H16 UNL 1 -1.715 -4.820 -2.302 1.00 0.00 H
50
+ HETATM 49 H17 UNL 1 -0.584 -3.485 -2.686 1.00 0.00 H
51
+ HETATM 50 H18 UNL 1 2.117 -0.890 0.234 1.00 0.00 H
52
+ HETATM 51 H19 UNL 1 3.704 2.286 -2.177 1.00 0.00 H
53
+ HETATM 52 H20 UNL 1 1.645 3.612 -1.741 1.00 0.00 H
54
+ HETATM 53 H21 UNL 1 4.471 -1.331 0.553 1.00 0.00 H
55
+ HETATM 54 H22 UNL 1 7.331 -3.062 -1.425 1.00 0.00 H
56
+ HETATM 55 H23 UNL 1 7.593 -2.022 0.007 1.00 0.00 H
57
+ HETATM 56 H24 UNL 1 6.313 -3.324 0.096 1.00 0.00 H
58
+ HETATM 57 H25 UNL 1 4.815 0.459 -3.286 1.00 0.00 H
59
+ CONECT 1 2 33
60
+ CONECT 2 3 9 34
61
+ CONECT 3 4 4 8
62
+ CONECT 4 5 35
63
+ CONECT 5 6 6 36
64
+ CONECT 6 7
65
+ CONECT 7 8 8 37
66
+ CONECT 8 38
67
+ CONECT 9 10 10 13
68
+ CONECT 10 11
69
+ CONECT 11 12 12 26
70
+ CONECT 12 13 23
71
+ CONECT 13 14
72
+ CONECT 14 15 39 40
73
+ CONECT 15 16 16 20
74
+ CONECT 16 17 18
75
+ CONECT 17 41 42 43
76
+ CONECT 18 19 19 44
77
+ CONECT 19 21 45
78
+ CONECT 20 21 21 46
79
+ CONECT 21 22
80
+ CONECT 22 47 48 49
81
+ CONECT 23 24 24 50
82
+ CONECT 24 25 27
83
+ CONECT 25 26 26 51
84
+ CONECT 26 52
85
+ CONECT 27 28 28 32
86
+ CONECT 28 29 53
87
+ CONECT 29 30 31
88
+ CONECT 30 54 55 56
89
+ CONECT 31 32 32
90
+ CONECT 32 57
91
+ END
6op9/6op9_ligand.mol2 ADDED
@@ -0,0 +1,153 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:47 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6op9_ligand
7
+ 67 70 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 CAA -52.5580 -16.3930 13.3490 C.3 1 DB8 0.0581
14
+ 2 O02 -43.5090 -15.6330 12.9320 O.3 1 DB8 -0.3228
15
+ 3 CAC -55.9110 -12.3080 14.4150 C.3 1 DB8 -0.0290
16
+ 4 NAD -45.2170 -13.0730 10.0350 N.1 1 DB8 -0.3470
17
+ 5 CL1 -42.5190 -17.3270 10.8120 Cl 1 DB8 -0.0883
18
+ 6 CL2 -47.6290 -17.1700 8.9250 Cl 1 DB8 -0.0884
19
+ 7 CAG -46.2440 -13.0370 10.5110 C.1 1 DB8 0.0848
20
+ 8 CAH -47.8280 -11.7700 11.2840 C.ar 1 DB8 0.0167
21
+ 9 CAI -45.2270 -17.1300 10.0000 C.ar 1 DB8 -0.0510
22
+ 10 CAJ -45.7970 -15.5080 12.2040 C.ar 1 DB8 -0.0078
23
+ 11 CAK -51.2030 -11.7780 12.8050 C.ar 1 DB8 -0.0186
24
+ 12 CAL -50.6990 -14.5300 12.5300 C.ar 1 DB8 -0.0192
25
+ 13 CAM -55.4490 -11.2870 13.3650 C.3 1 DB8 0.0154
26
+ 14 CAN -53.9170 -11.2070 13.3770 C.3 1 DB8 0.0758
27
+ 15 CAO -59.4780 -10.5040 18.3510 C.3 1 DB8 -0.0427
28
+ 16 CAP -56.9320 -12.6050 16.5370 C.3 1 DB8 0.0094
29
+ 17 CAQ -57.7590 -10.9100 15.0260 C.3 1 DB8 0.0094
30
+ 18 CAR -57.7360 -11.9740 17.6750 C.3 1 DB8 0.0092
31
+ 19 CAS -58.5440 -10.2490 16.1670 C.3 1 DB8 0.0092
32
+ 20 NAT -49.0020 -11.3030 11.8340 N.ar 1 DB8 -0.3220
33
+ 21 NAU -48.1770 -15.4030 11.3740 N.pl3 1 DB8 -0.2555
34
+ 22 OAV -52.8770 -15.0320 13.5200 O.3 1 DB8 -0.3205
35
+ 23 OAW -53.4000 -12.4500 13.7800 O.3 1 DB8 -0.3133
36
+ 24 CAX -44.5180 -15.9730 12.0160 C.ar 1 DB8 0.0967
37
+ 25 CAY -44.2260 -16.7870 10.9350 C.ar 1 DB8 0.0570
38
+ 26 CAZ -46.5160 -16.6380 10.2100 C.ar 1 DB8 0.0530
39
+ 27 CBA -47.6240 -13.1670 11.1530 C.ar 1 DB8 0.1345
40
+ 28 CBB -46.7870 -15.8360 11.3000 C.ar 1 DB8 0.0731
41
+ 29 CBC -51.9040 -14.1060 13.0800 C.ar 1 DB8 0.1307
42
+ 30 CBD -52.1470 -12.7260 13.2140 C.ar 1 DB8 0.1315
43
+ 31 CBE -48.5800 -14.0230 11.5770 C.ar 1 DB8 0.1193
44
+ 32 CBF -49.9750 -12.2040 12.2490 C.ar 1 DB8 0.0210
45
+ 33 CBG -49.7490 -13.5650 12.1230 C.ar 1 DB8 0.0290
46
+ 34 NBH -56.5840 -11.6260 15.5170 N.4 1 DB8 0.2428
47
+ 35 NBI -58.8820 -11.2000 17.2180 N.4 1 DB8 0.2405
48
+ 36 C01 -43.9140 -14.7900 13.9790 C.3 1 DB8 0.0595
49
+ 37 H1 -53.3846 -17.0134 13.7255 H 1 DB8 0.0575
50
+ 38 H2 -51.6398 -16.6274 13.9075 H 1 DB8 0.0575
51
+ 39 H3 -52.4005 -16.6013 12.2805 H 1 DB8 0.0575
52
+ 40 H4 -55.0369 -12.8514 14.8032 H 1 DB8 0.0815
53
+ 41 H5 -56.6077 -13.0199 13.9482 H 1 DB8 0.0815
54
+ 42 H6 -47.0655 -11.0739 10.9537 H 1 DB8 0.0842
55
+ 43 H7 -45.0010 -17.7566 9.1448 H 1 DB8 0.0576
56
+ 44 H8 -46.0281 -14.8849 13.0604 H 1 DB8 0.0462
57
+ 45 H9 -51.4125 -10.7200 12.9141 H 1 DB8 0.0495
58
+ 46 H10 -50.4906 -15.5875 12.4147 H 1 DB8 0.0544
59
+ 47 H11 -55.8706 -10.2991 13.6024 H 1 DB8 0.0343
60
+ 48 H12 -55.7928 -11.6027 12.3690 H 1 DB8 0.0343
61
+ 49 H13 -53.5934 -10.4265 14.0813 H 1 DB8 0.0617
62
+ 50 H14 -53.5519 -10.9647 12.3681 H 1 DB8 0.0617
63
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+ @<TRIPOS>SUBSTRUCTURE
152
+ 1 DB8 1
153
+
6op9/6op9_ligand.sdf ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6op9_ligand
2
+ -I-interpret-
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+ 36 67 1 0 0 0
142
+ M END
143
+ $$$$
6op9/6op9_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6op9/6op9_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6op9/6op9_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6op9/6op9_rdkit_ligand.pdb ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6op9_ligand
2
+ HETATM 1 C1 UNL 1 1.494 -0.672 2.888 1.00 0.00 C
3
+ HETATM 2 O1 UNL 1 6.008 -1.361 4.271 1.00 0.00 O
4
+ HETATM 3 C2 UNL 1 -3.884 0.906 -2.288 1.00 0.00 C
5
+ HETATM 4 N1 UNL 1 7.350 2.196 -2.517 1.00 0.00 N
6
+ HETATM 5 CL1 UNL 1 7.174 -3.784 3.161 1.00 0.00 CL
7
+ HETATM 6 CL2 UNL 1 6.474 -1.424 -1.673 1.00 0.00 CL
8
+ HETATM 7 C3 UNL 1 6.231 1.858 -2.379 1.00 0.00 C
9
+ HETATM 8 C4 UNL 1 3.951 1.539 -3.236 1.00 0.00 C
10
+ HETATM 9 C5 UNL 1 6.747 -2.416 0.828 1.00 0.00 C
11
+ HETATM 10 C6 UNL 1 5.693 -0.291 2.109 1.00 0.00 C
12
+ HETATM 11 C7 UNL 1 0.859 0.449 -1.745 1.00 0.00 C
13
+ HETATM 12 C8 UNL 1 2.510 0.232 0.389 1.00 0.00 C
14
+ HETATM 13 C9 UNL 1 -2.565 0.980 -1.531 1.00 0.00 C
15
+ HETATM 14 C10 UNL 1 -2.118 -0.362 -1.055 1.00 0.00 C
16
+ HETATM 15 C11 UNL 1 -7.609 -1.187 0.949 1.00 0.00 C
17
+ HETATM 16 C12 UNL 1 -5.419 -0.898 -1.972 1.00 0.00 C
18
+ HETATM 17 C13 UNL 1 -6.098 1.261 -1.374 1.00 0.00 C
19
+ HETATM 18 C14 UNL 1 -6.163 -1.541 -0.826 1.00 0.00 C
20
+ HETATM 19 C15 UNL 1 -6.939 0.683 -0.255 1.00 0.00 C
21
+ HETATM 20 N2 UNL 1 2.657 1.213 -3.099 1.00 0.00 N
22
+ HETATM 21 N3 UNL 1 5.299 0.891 0.065 1.00 0.00 N
23
+ HETATM 22 O2 UNL 1 0.654 -0.543 1.762 1.00 0.00 O
24
+ HETATM 23 O3 UNL 1 -0.950 -0.315 -0.364 1.00 0.00 O
25
+ HETATM 24 C16 UNL 1 6.108 -1.347 2.875 1.00 0.00 C
26
+ HETATM 25 C17 UNL 1 6.645 -2.426 2.202 1.00 0.00 C
27
+ HETATM 26 C18 UNL 1 6.322 -1.340 0.075 1.00 0.00 C
28
+ HETATM 27 C19 UNL 1 4.856 1.458 -2.205 1.00 0.00 C
29
+ HETATM 28 C20 UNL 1 5.785 -0.255 0.712 1.00 0.00 C
30
+ HETATM 29 C21 UNL 1 1.187 -0.102 0.560 1.00 0.00 C
31
+ HETATM 30 C22 UNL 1 0.331 0.013 -0.553 1.00 0.00 C
32
+ HETATM 31 C23 UNL 1 4.367 1.007 -0.964 1.00 0.00 C
33
+ HETATM 32 C24 UNL 1 2.213 0.785 -1.899 1.00 0.00 C
34
+ HETATM 33 C25 UNL 1 3.053 0.673 -0.809 1.00 0.00 C
35
+ HETATM 34 N4 UNL 1 -4.935 0.378 -1.477 1.00 0.00 N1+
36
+ HETATM 35 N5 UNL 1 -7.236 -0.706 -0.393 1.00 0.00 N1+
37
+ HETATM 36 C26 UNL 1 5.450 -0.228 4.914 1.00 0.00 C
38
+ HETATM 37 H1 UNL 1 2.482 -1.147 2.625 1.00 0.00 H
39
+ HETATM 38 H2 UNL 1 1.056 -1.404 3.626 1.00 0.00 H
40
+ HETATM 39 H3 UNL 1 1.726 0.278 3.389 1.00 0.00 H
41
+ HETATM 40 H4 UNL 1 -4.156 1.961 -2.545 1.00 0.00 H
42
+ HETATM 41 H5 UNL 1 -3.762 0.379 -3.265 1.00 0.00 H
43
+ HETATM 42 H6 UNL 1 4.350 1.891 -4.191 1.00 0.00 H
44
+ HETATM 43 H7 UNL 1 7.175 -3.278 0.320 1.00 0.00 H
45
+ HETATM 44 H8 UNL 1 5.261 0.577 2.635 1.00 0.00 H
46
+ HETATM 45 H9 UNL 1 0.257 0.547 -2.639 1.00 0.00 H
47
+ HETATM 46 H10 UNL 1 3.162 0.158 1.228 1.00 0.00 H
48
+ HETATM 47 H11 UNL 1 -2.728 1.651 -0.660 1.00 0.00 H
49
+ HETATM 48 H12 UNL 1 -1.835 1.388 -2.241 1.00 0.00 H
50
+ HETATM 49 H13 UNL 1 -2.900 -0.827 -0.371 1.00 0.00 H
51
+ HETATM 50 H14 UNL 1 -2.087 -1.097 -1.904 1.00 0.00 H
52
+ HETATM 51 H15 UNL 1 -6.694 -0.993 1.572 1.00 0.00 H
53
+ HETATM 52 H16 UNL 1 -8.453 -0.605 1.354 1.00 0.00 H
54
+ HETATM 53 H17 UNL 1 -7.756 -2.272 0.942 1.00 0.00 H
55
+ HETATM 54 H18 UNL 1 -4.611 -1.548 -2.358 1.00 0.00 H
56
+ HETATM 55 H19 UNL 1 -6.159 -0.658 -2.788 1.00 0.00 H
57
+ HETATM 56 H20 UNL 1 -6.667 1.286 -2.312 1.00 0.00 H
58
+ HETATM 57 H21 UNL 1 -5.738 2.251 -1.036 1.00 0.00 H
59
+ HETATM 58 H22 UNL 1 -5.428 -1.703 -0.008 1.00 0.00 H
60
+ HETATM 59 H23 UNL 1 -6.617 -2.518 -1.148 1.00 0.00 H
61
+ HETATM 60 H24 UNL 1 -7.881 1.230 -0.104 1.00 0.00 H
62
+ HETATM 61 H25 UNL 1 -6.341 0.858 0.686 1.00 0.00 H
63
+ HETATM 62 H26 UNL 1 5.727 1.808 0.440 1.00 0.00 H
64
+ HETATM 63 H27 UNL 1 -4.643 0.216 -0.480 1.00 0.00 H
65
+ HETATM 64 H28 UNL 1 -8.070 -0.805 -1.018 1.00 0.00 H
66
+ HETATM 65 H29 UNL 1 5.930 0.714 4.552 1.00 0.00 H
67
+ HETATM 66 H30 UNL 1 4.385 -0.177 4.548 1.00 0.00 H
68
+ HETATM 67 H31 UNL 1 5.516 -0.292 6.007 1.00 0.00 H
69
+ CONECT 1 22 37 38 39
70
+ CONECT 2 24 36
71
+ CONECT 3 13 34 40 41
72
+ CONECT 4 7 7 7
73
+ CONECT 5 25
74
+ CONECT 6 26
75
+ CONECT 7 27
76
+ CONECT 8 20 20 27 42
77
+ CONECT 9 25 25 26 43
78
+ CONECT 10 24 24 28 44
79
+ CONECT 11 30 32 32 45
80
+ CONECT 12 29 33 33 46
81
+ CONECT 13 14 47 48
82
+ CONECT 14 23 49 50
83
+ CONECT 15 35 51 52 53
84
+ CONECT 16 18 34 54 55
85
+ CONECT 17 19 34 56 57
86
+ CONECT 18 35 58 59
87
+ CONECT 19 35 60 61
88
+ CONECT 20 32
89
+ CONECT 21 28 31 62
90
+ CONECT 22 29
91
+ CONECT 23 30
92
+ CONECT 24 25
93
+ CONECT 26 28 28
94
+ CONECT 27 31 31
95
+ CONECT 29 30 30
96
+ CONECT 31 33
97
+ CONECT 32 33
98
+ CONECT 34 63
99
+ CONECT 35 64
100
+ CONECT 36 65 66 67
101
+ END
6os5/6os5_ligand.mol2 ADDED
@@ -0,0 +1,71 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:12:05 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6os5_ligand
7
+ 27 28 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N -0.8320 32.0430 21.8230 N.4 1 TRP 0.2336
14
+ 2 CA -0.3850 30.7120 21.3840 C.3 1 TRP 0.0324
15
+ 3 C -1.5990 29.7870 21.4360 C.2 1 TRP 0.0858
16
+ 4 O -1.5430 28.6370 20.9800 O.co2 1 TRP -0.5642
17
+ 5 CB 0.7750 30.1780 22.2460 C.3 1 TRP 0.0190
18
+ 6 CG 0.5280 30.3010 23.7110 C.2 1 TRP -0.0392
19
+ 7 CD1 0.8800 31.3480 24.5170 C.2 1 TRP 0.0167
20
+ 8 CD2 -0.1470 29.3590 24.5510 C.ar 1 TRP -0.0213
21
+ 9 NE1 0.4470 31.1230 25.8000 N.pl3 1 TRP -0.2890
22
+ 10 CE2 -0.1730 29.9030 25.8510 C.ar 1 TRP 0.0603
23
+ 11 CE3 -0.7230 28.1100 24.3310 C.ar 1 TRP -0.0747
24
+ 12 CZ2 -0.7580 29.2470 26.9200 C.ar 1 TRP -0.0443
25
+ 13 CZ3 -1.3090 27.4560 25.3990 C.ar 1 TRP -0.0792
26
+ 14 CH2 -1.3180 28.0270 26.6790 C.ar 1 TRP -0.0768
27
+ 15 OXT -2.6740 30.1930 21.9190 O.co2 1 TRP -0.5642
28
+ 16 H1 -0.0535 32.6829 21.8014 H 1 TRP 0.2011
29
+ 17 H2 -1.1920 31.9836 22.7626 H 1 TRP 0.2011
30
+ 18 H3 -1.5567 32.3746 21.2058 H 1 TRP 0.2011
31
+ 19 H4 -0.0323 30.7802 20.3443 H 1 TRP 0.1040
32
+ 20 H5 1.6844 30.7445 21.9968 H 1 TRP 0.0423
33
+ 21 H6 0.9276 29.1154 22.0060 H 1 TRP 0.0423
34
+ 22 H7 1.4247 32.2320 24.1887 H 1 TRP 0.0795
35
+ 23 H8 0.5686 31.7668 26.5948 H 1 TRP 0.2216
36
+ 24 H9 -0.7121 27.6608 23.3445 H 1 TRP 0.0540
37
+ 25 H10 -0.7706 29.6861 27.9110 H 1 TRP 0.0541
38
+ 26 H11 -1.7686 26.4866 25.2440 H 1 TRP 0.0510
39
+ 27 H12 -1.7809 27.4863 27.4966 H 1 TRP 0.0530
40
+ @<TRIPOS>BOND
41
+ 1 1 2 1
42
+ 2 2 3 1
43
+ 3 2 5 1
44
+ 4 3 4 ar
45
+ 5 3 15 ar
46
+ 6 5 6 1
47
+ 7 6 7 2
48
+ 8 6 8 1
49
+ 9 7 9 1
50
+ 10 8 10 ar
51
+ 11 8 11 ar
52
+ 12 9 10 1
53
+ 13 10 12 ar
54
+ 14 11 13 ar
55
+ 15 12 14 ar
56
+ 16 13 14 ar
57
+ 17 1 16 1
58
+ 18 1 17 1
59
+ 19 1 18 1
60
+ 20 2 19 1
61
+ 21 5 20 1
62
+ 22 5 21 1
63
+ 23 7 22 1
64
+ 24 9 23 1
65
+ 25 11 24 1
66
+ 26 12 25 1
67
+ 27 13 26 1
68
+ 28 14 27 1
69
+ @<TRIPOS>SUBSTRUCTURE
70
+ 1 TRP 1
71
+
6os5/6os5_ligand.sdf ADDED
@@ -0,0 +1,61 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6os5_ligand
2
+ -I-interpret-
3
+
4
+ 27 28 0 0 0 0 0 0 0 0999 V2000
5
+ -0.8320 32.0430 21.8230 N 0 3 0 0 0
6
+ -0.3850 30.7120 21.3840 C 0 0 0 0 0
7
+ -1.5990 29.7870 21.4360 C 0 0 0 0 0
8
+ -1.5430 28.6370 20.9800 O 0 0 0 0 0
9
+ 0.7750 30.1780 22.2460 C 0 0 0 0 0
10
+ 0.5280 30.3010 23.7110 C 0 0 0 0 0
11
+ 0.8800 31.3480 24.5170 C 0 0 0 0 0
12
+ -0.1470 29.3590 24.5510 C 0 0 0 0 0
13
+ 0.4470 31.1230 25.8000 N 0 0 0 0 0
14
+ -0.1730 29.9030 25.8510 C 0 0 0 0 0
15
+ -0.7230 28.1100 24.3310 C 0 0 0 0 0
16
+ -0.7580 29.2470 26.9200 C 0 0 0 0 0
17
+ -1.3090 27.4560 25.3990 C 0 0 0 0 0
18
+ -1.3180 28.0270 26.6790 C 0 0 0 0 0
19
+ -2.6740 30.1930 21.9190 O 0 0 0 0 0
20
+ -1.5981 32.3567 21.2271 H 0 0 0 0 0
21
+ -1.1514 31.9911 22.7903 H 0 0 0 0 0
22
+ -0.0554 32.7007 21.7549 H 0 0 0 0 0
23
+ 0.0086 30.7661 20.3690 H 0 0 0 0 0
24
+ 1.6593 30.7702 22.0107 H 0 0 0 0 0
25
+ 0.8919 29.1181 22.0200 H 0 0 0 0 0
26
+ 1.4252 32.2328 24.1884 H 0 0 0 0 0
27
+ -0.7120 27.6583 23.3391 H 0 0 0 0 0
28
+ -0.7707 29.6885 27.9165 H 0 0 0 0 0
29
+ -1.7712 26.4812 25.2431 H 0 0 0 0 0
30
+ -1.7835 27.4833 27.5011 H 0 0 0 0 0
31
+ -2.5637 31.0947 22.2295 H 0 0 0 0 0
32
+ 1 2 1 0 0 0
33
+ 2 3 1 0 0 0
34
+ 2 5 1 0 0 0
35
+ 3 4 2 0 0 0
36
+ 3 15 1 0 0 0
37
+ 5 6 1 0 0 0
38
+ 6 7 4 0 0 0
39
+ 6 8 4 0 0 0
40
+ 7 9 4 0 0 0
41
+ 8 10 4 0 0 0
42
+ 8 11 4 0 0 0
43
+ 9 10 4 0 0 0
44
+ 10 12 4 0 0 0
45
+ 11 13 4 0 0 0
46
+ 12 14 4 0 0 0
47
+ 13 14 4 0 0 0
48
+ 1 16 1 0 0 0
49
+ 1 17 1 0 0 0
50
+ 1 18 1 0 0 0
51
+ 2 19 1 0 0 0
52
+ 5 20 1 0 0 0
53
+ 5 21 1 0 0 0
54
+ 7 22 1 0 0 0
55
+ 11 23 1 0 0 0
56
+ 12 24 1 0 0 0
57
+ 13 25 1 0 0 0
58
+ 14 26 1 0 0 0
59
+ 15 27 1 0 0 0
60
+ M END
61
+ $$$$
6os5/6os5_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6os5/6os5_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6os5/6os5_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6os5/6os5_rdkit_ligand.pdb ADDED
@@ -0,0 +1,42 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6os5_ligand
2
+ HETATM 1 N1 UNL 1 -2.820 -0.874 0.187 1.00 0.00 N1+
3
+ HETATM 2 C1 UNL 1 -2.362 0.498 0.064 1.00 0.00 C
4
+ HETATM 3 C2 UNL 1 -2.064 0.766 -1.337 1.00 0.00 C
5
+ HETATM 4 O1 UNL 1 -2.082 2.083 -1.834 1.00 0.00 O1-
6
+ HETATM 5 C3 UNL 1 -1.336 0.871 1.062 1.00 0.00 C
7
+ HETATM 6 C4 UNL 1 -0.095 0.075 1.024 1.00 0.00 C
8
+ HETATM 7 C5 UNL 1 0.232 -0.984 1.841 1.00 0.00 C
9
+ HETATM 8 C6 UNL 1 0.968 0.204 0.166 1.00 0.00 C
10
+ HETATM 9 N2 UNL 1 1.429 -1.464 1.488 1.00 0.00 N
11
+ HETATM 10 C7 UNL 1 1.934 -0.762 0.449 1.00 0.00 C
12
+ HETATM 11 C8 UNL 1 1.280 1.059 -0.878 1.00 0.00 C
13
+ HETATM 12 C9 UNL 1 3.108 -0.850 -0.265 1.00 0.00 C
14
+ HETATM 13 C10 UNL 1 2.443 0.979 -1.593 1.00 0.00 C
15
+ HETATM 14 C11 UNL 1 3.360 0.022 -1.286 1.00 0.00 C
16
+ HETATM 15 O2 UNL 1 -1.777 -0.127 -2.185 1.00 0.00 O
17
+ HETATM 16 H1 UNL 1 -2.858 -1.129 1.199 1.00 0.00 H
18
+ HETATM 17 H2 UNL 1 -2.256 -1.537 -0.389 1.00 0.00 H
19
+ HETATM 18 H3 UNL 1 -3.798 -0.915 -0.172 1.00 0.00 H
20
+ HETATM 19 H4 UNL 1 -3.277 1.121 0.314 1.00 0.00 H
21
+ HETATM 20 H5 UNL 1 -1.830 0.803 2.076 1.00 0.00 H
22
+ HETATM 21 H6 UNL 1 -1.097 1.949 0.910 1.00 0.00 H
23
+ HETATM 22 H7 UNL 1 -0.349 -1.414 2.665 1.00 0.00 H
24
+ HETATM 23 H8 UNL 1 1.948 -2.265 1.917 1.00 0.00 H
25
+ HETATM 24 H9 UNL 1 0.555 1.827 -1.116 1.00 0.00 H
26
+ HETATM 25 H10 UNL 1 3.832 -1.599 -0.028 1.00 0.00 H
27
+ HETATM 26 H11 UNL 1 2.621 1.694 -2.409 1.00 0.00 H
28
+ HETATM 27 H12 UNL 1 4.292 -0.030 -1.871 1.00 0.00 H
29
+ CONECT 1 2 16 17 18
30
+ CONECT 2 3 5 19
31
+ CONECT 3 4 15 15
32
+ CONECT 5 6 20 21
33
+ CONECT 6 7 7 8
34
+ CONECT 7 9 22
35
+ CONECT 8 10 10 11
36
+ CONECT 9 10 23
37
+ CONECT 10 12
38
+ CONECT 11 13 13 24
39
+ CONECT 12 14 14 25
40
+ CONECT 13 14 26
41
+ CONECT 14 27
42
+ END
6os6/6os6_ligand.mol2 ADDED
@@ -0,0 +1,71 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:12:05 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6os6_ligand
7
+ 27 28 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 45.0680 11.1760 20.5080 N.4 1 TRP 0.2336
14
+ 2 CA 44.5330 11.9460 19.3830 C.3 1 TRP 0.0324
15
+ 3 C 45.2460 13.2800 19.2760 C.2 1 TRP 0.0858
16
+ 4 O 44.9860 14.0370 18.3290 O.co2 1 TRP -0.5642
17
+ 5 CB 43.0170 12.1270 19.5160 C.3 1 TRP 0.0190
18
+ 6 CG 42.5720 12.5660 20.8650 C.2 1 TRP -0.0392
19
+ 7 CD1 42.1210 11.7690 21.8810 C.2 1 TRP 0.0167
20
+ 8 CD2 42.5680 13.9040 21.3770 C.ar 1 TRP -0.0213
21
+ 9 NE1 41.8320 12.5250 22.9840 N.pl3 1 TRP -0.2890
22
+ 10 CE2 42.1030 13.8380 22.7040 C.ar 1 TRP 0.0603
23
+ 11 CE3 42.9030 15.1510 20.8420 C.ar 1 TRP -0.0747
24
+ 12 CZ2 41.9460 14.9760 23.4990 C.ar 1 TRP -0.0443
25
+ 13 CZ3 42.7570 16.2730 21.6390 C.ar 1 TRP -0.0792
26
+ 14 CH2 42.2820 16.1760 22.9490 C.ar 1 TRP -0.0768
27
+ 15 OXT 46.1010 13.5560 20.1200 O.co2 1 TRP -0.5642
28
+ 16 H1 44.5870 10.2923 20.5692 H 1 TRP 0.2011
29
+ 17 H2 44.9325 11.6922 21.3631 H 1 TRP 0.2011
30
+ 18 H3 46.0526 11.0135 20.3660 H 1 TRP 0.2011
31
+ 19 H4 44.7260 11.3817 18.4587 H 1 TRP 0.1040
32
+ 20 H5 42.5335 11.1654 19.2892 H 1 TRP 0.0423
33
+ 21 H6 42.6940 12.8816 18.7837 H 1 TRP 0.0423
34
+ 22 H7 42.0081 10.6875 21.8206 H 1 TRP 0.0795
35
+ 23 H8 41.4698 12.1655 23.8787 H 1 TRP 0.2216
36
+ 24 H9 43.2691 15.2374 19.8253 H 1 TRP 0.0540
37
+ 25 H10 41.5714 14.9067 24.5139 H 1 TRP 0.0541
38
+ 26 H11 43.0164 17.2464 21.2387 H 1 TRP 0.0510
39
+ 27 H12 42.1783 17.0774 23.5422 H 1 TRP 0.0530
40
+ @<TRIPOS>BOND
41
+ 1 1 2 1
42
+ 2 2 3 1
43
+ 3 2 5 1
44
+ 4 3 4 ar
45
+ 5 3 15 ar
46
+ 6 5 6 1
47
+ 7 6 7 2
48
+ 8 6 8 1
49
+ 9 7 9 1
50
+ 10 8 10 ar
51
+ 11 8 11 ar
52
+ 12 9 10 1
53
+ 13 10 12 ar
54
+ 14 11 13 ar
55
+ 15 12 14 ar
56
+ 16 13 14 ar
57
+ 17 1 16 1
58
+ 18 1 17 1
59
+ 19 1 18 1
60
+ 20 2 19 1
61
+ 21 5 20 1
62
+ 22 5 21 1
63
+ 23 7 22 1
64
+ 24 9 23 1
65
+ 25 11 24 1
66
+ 26 12 25 1
67
+ 27 13 26 1
68
+ 28 14 27 1
69
+ @<TRIPOS>SUBSTRUCTURE
70
+ 1 TRP 1
71
+
6os6/6os6_ligand.sdf ADDED
@@ -0,0 +1,61 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6os6_ligand
2
+ -I-interpret-
3
+
4
+ 27 28 0 0 0 0 0 0 0 0999 V2000
5
+ 45.0680 11.1760 20.5080 N 0 3 0 0 0
6
+ 44.5330 11.9460 19.3830 C 0 0 0 0 0
7
+ 45.2460 13.2800 19.2760 C 0 0 0 0 0
8
+ 44.9860 14.0370 18.3290 O 0 0 0 0 0
9
+ 43.0170 12.1270 19.5160 C 0 0 0 0 0
10
+ 42.5720 12.5660 20.8650 C 0 0 0 0 0
11
+ 42.1210 11.7690 21.8810 C 0 0 0 0 0
12
+ 42.5680 13.9040 21.3770 C 0 0 0 0 0
13
+ 41.8320 12.5250 22.9840 N 0 0 0 0 0
14
+ 42.1030 13.8380 22.7040 C 0 0 0 0 0
15
+ 42.9030 15.1510 20.8420 C 0 0 0 0 0
16
+ 41.9460 14.9760 23.4990 C 0 0 0 0 0
17
+ 42.7570 16.2730 21.6390 C 0 0 0 0 0
18
+ 42.2820 16.1760 22.9490 C 0 0 0 0 0
19
+ 46.1010 13.5560 20.1200 O 0 0 0 0 0
20
+ 46.0763 11.0694 20.3966 H 0 0 0 0 0
21
+ 44.8711 11.6681 21.3795 H 0 0 0 0 0
22
+ 44.6279 10.2561 20.5287 H 0 0 0 0 0
23
+ 44.7135 11.3917 18.4620 H 0 0 0 0 0
24
+ 44.2968 13.6453 17.7876 H 0 0 0 0 0
25
+ 42.5592 11.1561 19.3263 H 0 0 0 0 0
26
+ 42.7228 12.9047 18.8113 H 0 0 0 0 0
27
+ 42.0080 10.6866 21.8205 H 0 0 0 0 0
28
+ 43.2711 15.2379 19.8197 H 0 0 0 0 0
29
+ 41.5694 14.9064 24.5195 H 0 0 0 0 0
30
+ 43.0179 17.2518 21.2365 H 0 0 0 0 0
31
+ 42.1777 17.0823 23.5455 H 0 0 0 0 0
32
+ 1 2 1 0 0 0
33
+ 2 3 1 0 0 0
34
+ 2 5 1 0 0 0
35
+ 3 4 1 0 0 0
36
+ 3 15 2 0 0 0
37
+ 5 6 1 0 0 0
38
+ 6 7 4 0 0 0
39
+ 6 8 4 0 0 0
40
+ 7 9 4 0 0 0
41
+ 8 10 4 0 0 0
42
+ 8 11 4 0 0 0
43
+ 9 10 4 0 0 0
44
+ 10 12 4 0 0 0
45
+ 11 13 4 0 0 0
46
+ 12 14 4 0 0 0
47
+ 13 14 4 0 0 0
48
+ 1 16 1 0 0 0
49
+ 1 17 1 0 0 0
50
+ 1 18 1 0 0 0
51
+ 2 19 1 0 0 0
52
+ 4 20 1 0 0 0
53
+ 5 21 1 0 0 0
54
+ 5 22 1 0 0 0
55
+ 7 23 1 0 0 0
56
+ 11 24 1 0 0 0
57
+ 12 25 1 0 0 0
58
+ 13 26 1 0 0 0
59
+ 14 27 1 0 0 0
60
+ M END
61
+ $$$$
6os6/6os6_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6os6/6os6_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6os6/6os6_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6os6/6os6_rdkit_ligand.pdb ADDED
@@ -0,0 +1,42 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6os6_ligand
2
+ HETATM 1 N1 UNL 1 -1.733 0.228 1.849 1.00 0.00 N1+
3
+ HETATM 2 C1 UNL 1 -2.331 0.517 0.587 1.00 0.00 C
4
+ HETATM 3 C2 UNL 1 -3.047 -0.683 0.030 1.00 0.00 C
5
+ HETATM 4 O1 UNL 1 -2.740 -1.964 0.414 1.00 0.00 O1-
6
+ HETATM 5 C3 UNL 1 -1.438 1.114 -0.445 1.00 0.00 C
7
+ HETATM 6 C4 UNL 1 -0.272 0.321 -0.829 1.00 0.00 C
8
+ HETATM 7 C5 UNL 1 -0.154 -0.504 -1.954 1.00 0.00 C
9
+ HETATM 8 C6 UNL 1 0.930 0.194 -0.175 1.00 0.00 C
10
+ HETATM 9 N2 UNL 1 1.064 -1.074 -1.937 1.00 0.00 N
11
+ HETATM 10 C7 UNL 1 1.752 -0.666 -0.861 1.00 0.00 C
12
+ HETATM 11 C8 UNL 1 1.428 0.768 0.995 1.00 0.00 C
13
+ HETATM 12 C9 UNL 1 3.014 -0.934 -0.383 1.00 0.00 C
14
+ HETATM 13 C10 UNL 1 2.684 0.511 1.481 1.00 0.00 C
15
+ HETATM 14 C11 UNL 1 3.494 -0.356 0.781 1.00 0.00 C
16
+ HETATM 15 O2 UNL 1 -3.969 -0.508 -0.827 1.00 0.00 O
17
+ HETATM 16 H1 UNL 1 -1.423 1.104 2.302 1.00 0.00 H
18
+ HETATM 17 H2 UNL 1 -2.499 -0.179 2.453 1.00 0.00 H
19
+ HETATM 18 H3 UNL 1 -1.002 -0.500 1.784 1.00 0.00 H
20
+ HETATM 19 H4 UNL 1 -3.179 1.238 0.820 1.00 0.00 H
21
+ HETATM 20 H5 UNL 1 -1.084 2.103 -0.037 1.00 0.00 H
22
+ HETATM 21 H6 UNL 1 -2.005 1.402 -1.363 1.00 0.00 H
23
+ HETATM 22 H7 UNL 1 -0.897 -0.677 -2.727 1.00 0.00 H
24
+ HETATM 23 H8 UNL 1 1.451 -1.747 -2.651 1.00 0.00 H
25
+ HETATM 24 H9 UNL 1 0.802 1.456 1.556 1.00 0.00 H
26
+ HETATM 25 H10 UNL 1 3.677 -1.619 -0.922 1.00 0.00 H
27
+ HETATM 26 H11 UNL 1 3.004 0.997 2.404 1.00 0.00 H
28
+ HETATM 27 H12 UNL 1 4.473 -0.543 1.185 1.00 0.00 H
29
+ CONECT 1 2 16 17 18
30
+ CONECT 2 3 5 19
31
+ CONECT 3 4 15 15
32
+ CONECT 5 6 20 21
33
+ CONECT 6 7 7 8
34
+ CONECT 7 9 22
35
+ CONECT 8 10 10 11
36
+ CONECT 9 10 23
37
+ CONECT 10 12
38
+ CONECT 11 13 13 24
39
+ CONECT 12 14 14 25
40
+ CONECT 13 14 26
41
+ CONECT 14 27
42
+ END
6ott/6ott_ligand.mol2 ADDED
@@ -0,0 +1,110 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:49 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6ott_ligand
7
+ 46 48 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O3 57.8690 32.3300 -28.7600 O.3 1 N7Y -0.1548
14
+ 2 C4 55.7970 25.6400 -31.4170 C.2 1 N7Y 0.1123
15
+ 3 C5 57.1260 27.7880 -31.6340 C.3 1 N7Y 0.2014
16
+ 4 O4 55.1970 31.6410 -28.8850 O.co2 1 N7Y -0.5891
17
+ 5 C6 56.4310 28.5340 -30.4850 C.3 1 N7Y 0.1439
18
+ 6 N1 55.2630 25.3850 -35.7950 N.ar 1 N7Y -0.2698
19
+ 7 C7 57.6140 28.8340 -29.5670 C.3 1 N7Y 0.1547
20
+ 8 C8 58.4840 27.5990 -29.7370 C.3 1 N7Y 0.1243
21
+ 9 N2 56.4260 27.0790 -34.5400 N.ar 1 N7Y -0.2714
22
+ 10 C9 58.0430 26.3970 -28.9400 C.3 1 N7Y 0.1135
23
+ 11 O5 55.9050 33.8540 -27.9060 O.co2 1 N7Y -0.5891
24
+ 12 O6 56.3170 31.7220 -26.6280 O.co2 1 N7Y -0.5891
25
+ 13 N3 55.1710 24.7460 -32.1440 N.2 1 N7Y -0.2958
26
+ 14 O7 59.4450 30.7040 -27.6250 O.co2 1 N7Y -0.5556
27
+ 15 O8 58.4930 26.5290 -27.5740 O.3 1 N7Y -0.2436
28
+ 16 N4 56.3640 26.6510 -32.1490 N.pl3 1 N7Y -0.1919
29
+ 17 N 54.1960 23.5850 -34.8340 N.pl3 1 N7Y -0.3152
30
+ 18 C 54.9180 24.6940 -34.6870 C.ar 1 N7Y 0.1298
31
+ 19 O 55.8410 29.7410 -30.9570 O.3 1 N7Y -0.3832
32
+ 20 C1 55.9760 26.5050 -35.6580 C.ar 1 N7Y 0.0533
33
+ 21 C2 56.0750 26.3740 -33.4590 C.ar 1 N7Y 0.1613
34
+ 22 C3 55.3390 25.1970 -33.4450 C.ar 1 N7Y 0.1045
35
+ 23 O1 58.3230 30.0410 -29.9210 O.3 1 N7Y -0.2374
36
+ 24 O10 60.9620 26.9750 -25.3380 O.co2 1 N7Y -0.5891
37
+ 25 O11 59.9950 26.9820 -23.0100 O.co2 1 N7Y -0.5891
38
+ 26 O12 59.7420 29.0110 -24.4870 O.co2 1 N7Y -0.5891
39
+ 27 O13 57.0520 28.2510 -26.4610 O.co2 1 N7Y -0.5556
40
+ 28 O14 56.4080 25.7880 -26.3910 O.co2 1 N7Y -0.5556
41
+ 29 O15 58.3680 27.3080 -31.1450 O.3 1 N7Y -0.3360
42
+ 30 O2 60.1120 31.8830 -29.7860 O.co2 1 N7Y -0.5556
43
+ 31 O9 58.4100 26.6310 -25.1180 O.3 1 N7Y -0.1548
44
+ 32 P 59.0630 31.2770 -28.9340 P.3 1 N7Y 0.3279
45
+ 33 P1 56.1780 32.3670 -27.9890 P.3 1 N7Y 0.2069
46
+ 34 P2 57.4610 26.8320 -26.3920 P.3 1 N7Y 0.3276
47
+ 35 P3 59.8750 27.5050 -24.4270 P.3 1 N7Y 0.2069
48
+ 36 H1 55.8606 25.5844 -30.3313 H 1 N7Y 0.1349
49
+ 37 H2 57.2989 28.4950 -32.4588 H 1 N7Y 0.0996
50
+ 38 H3 55.6725 27.9111 -29.9885 H 1 N7Y 0.0680
51
+ 39 H4 57.2726 28.9250 -28.5253 H 1 N7Y 0.0712
52
+ 40 H5 59.5241 27.8359 -29.4685 H 1 N7Y 0.0655
53
+ 41 H6 58.4750 25.4867 -29.3812 H 1 N7Y 0.0648
54
+ 42 H7 56.9453 26.3282 -28.9586 H 1 N7Y 0.0648
55
+ 43 H8 53.9184 23.0378 -34.0067 H 1 N7Y 0.1820
56
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+ 45 H10 55.5344 30.2525 -30.2176 H 1 N7Y 0.2101
58
+ 46 H11 56.2233 27.0184 -36.5802 H 1 N7Y 0.0996
59
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+ @<TRIPOS>SUBSTRUCTURE
109
+ 1 N7Y 1
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+
6ott/6ott_ligand.sdf ADDED
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1
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+ 24 49 1 0 0 0
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+ 25 50 1 0 0 0
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+ 28 51 1 0 0 0
110
+ 30 52 1 0 0 0
111
+ M END
112
+ $$$$
6ott/6ott_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ott/6ott_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ott/6ott_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6ott/6ott_rdkit_ligand.pdb ADDED
@@ -0,0 +1,83 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6ott_ligand
2
+ HETATM 1 O1 UNL 1 -1.445 4.825 -0.600 1.00 0.00 O
3
+ HETATM 2 C1 UNL 1 -3.509 -1.688 -0.751 1.00 0.00 C
4
+ HETATM 3 C2 UNL 1 -1.402 -0.985 -1.894 1.00 0.00 C
5
+ HETATM 4 O2 UNL 1 -3.873 4.389 0.647 1.00 0.00 O
6
+ HETATM 5 C3 UNL 1 -1.858 0.431 -1.960 1.00 0.00 C
7
+ HETATM 6 N1 UNL 1 -1.380 -4.736 1.687 1.00 0.00 N
8
+ HETATM 7 C4 UNL 1 -0.678 1.153 -1.340 1.00 0.00 C
9
+ HETATM 8 C5 UNL 1 0.443 0.270 -1.868 1.00 0.00 C
10
+ HETATM 9 N2 UNL 1 -0.510 -3.252 0.074 1.00 0.00 N
11
+ HETATM 10 C6 UNL 1 1.739 0.518 -1.165 1.00 0.00 C
12
+ HETATM 11 O3 UNL 1 -2.506 6.770 1.057 1.00 0.00 O
13
+ HETATM 12 O4 UNL 1 -1.663 4.499 2.011 1.00 0.00 O
14
+ HETATM 13 N3 UNL 1 -3.885 -2.588 0.193 1.00 0.00 N
15
+ HETATM 14 O5 UNL 1 -0.944 2.695 0.853 1.00 0.00 O
16
+ HETATM 15 O6 UNL 1 2.644 -0.456 -1.570 1.00 0.00 O
17
+ HETATM 16 N4 UNL 1 -2.185 -1.767 -0.971 1.00 0.00 N
18
+ HETATM 17 N5 UNL 1 -3.682 -4.820 2.281 1.00 0.00 N
19
+ HETATM 18 C7 UNL 1 -2.625 -4.263 1.513 1.00 0.00 C
20
+ HETATM 19 O7 UNL 1 -1.983 0.880 -3.272 1.00 0.00 O
21
+ HETATM 20 C8 UNL 1 -0.337 -4.236 0.975 1.00 0.00 C
22
+ HETATM 21 C9 UNL 1 -1.735 -2.734 -0.148 1.00 0.00 C
23
+ HETATM 22 C10 UNL 1 -2.789 -3.255 0.586 1.00 0.00 C
24
+ HETATM 23 O8 UNL 1 -0.565 2.457 -1.763 1.00 0.00 O
25
+ HETATM 24 O9 UNL 1 6.336 -2.633 1.532 1.00 0.00 O
26
+ HETATM 25 O10 UNL 1 5.344 -0.540 2.975 1.00 0.00 O
27
+ HETATM 26 O11 UNL 1 6.634 -0.210 0.686 1.00 0.00 O
28
+ HETATM 27 O12 UNL 1 5.244 -0.546 -1.707 1.00 0.00 O
29
+ HETATM 28 O13 UNL 1 4.301 1.459 -0.390 1.00 0.00 O
30
+ HETATM 29 O14 UNL 1 -0.067 -1.005 -1.548 1.00 0.00 O
31
+ HETATM 30 O15 UNL 1 1.105 3.983 -0.158 1.00 0.00 O
32
+ HETATM 31 O16 UNL 1 4.171 -1.170 0.567 1.00 0.00 O
33
+ HETATM 32 P1 UNL 1 -0.496 3.442 -0.378 1.00 0.00 P
34
+ HETATM 33 P2 UNL 1 -2.340 5.118 0.803 1.00 0.00 P
35
+ HETATM 34 P3 UNL 1 4.119 -0.172 -0.770 1.00 0.00 P
36
+ HETATM 35 P4 UNL 1 5.634 -1.096 1.390 1.00 0.00 P
37
+ HETATM 36 H1 UNL 1 -4.158 -0.983 -1.280 1.00 0.00 H
38
+ HETATM 37 H2 UNL 1 -1.461 -1.403 -2.942 1.00 0.00 H
39
+ HETATM 38 H3 UNL 1 -3.773 3.437 0.924 1.00 0.00 H
40
+ HETATM 39 H4 UNL 1 -2.802 0.632 -1.425 1.00 0.00 H
41
+ HETATM 40 H5 UNL 1 -0.696 1.061 -0.240 1.00 0.00 H
42
+ HETATM 41 H6 UNL 1 0.527 0.335 -2.955 1.00 0.00 H
43
+ HETATM 42 H7 UNL 1 1.577 0.538 -0.072 1.00 0.00 H
44
+ HETATM 43 H8 UNL 1 2.097 1.525 -1.462 1.00 0.00 H
45
+ HETATM 44 H9 UNL 1 -3.302 7.066 0.519 1.00 0.00 H
46
+ HETATM 45 H10 UNL 1 -4.650 -4.971 1.869 1.00 0.00 H
47
+ HETATM 46 H11 UNL 1 -3.572 -5.109 3.281 1.00 0.00 H
48
+ HETATM 47 H12 UNL 1 -2.230 0.089 -3.822 1.00 0.00 H
49
+ HETATM 48 H13 UNL 1 0.643 -4.653 1.155 1.00 0.00 H
50
+ HETATM 49 H14 UNL 1 5.601 -3.294 1.538 1.00 0.00 H
51
+ HETATM 50 H15 UNL 1 4.980 -1.261 3.528 1.00 0.00 H
52
+ HETATM 51 H16 UNL 1 4.850 1.614 0.411 1.00 0.00 H
53
+ HETATM 52 H17 UNL 1 1.114 4.639 0.571 1.00 0.00 H
54
+ CONECT 1 32 33
55
+ CONECT 2 13 13 16 36
56
+ CONECT 3 5 16 29 37
57
+ CONECT 4 33 38
58
+ CONECT 5 7 19 39
59
+ CONECT 6 18 20 20
60
+ CONECT 7 8 23 40
61
+ CONECT 8 10 29 41
62
+ CONECT 9 20 21 21
63
+ CONECT 10 15 42 43
64
+ CONECT 11 33 44
65
+ CONECT 12 33 33
66
+ CONECT 13 22
67
+ CONECT 14 32 32
68
+ CONECT 15 34
69
+ CONECT 16 21
70
+ CONECT 17 18 45 46
71
+ CONECT 18 22 22
72
+ CONECT 19 47
73
+ CONECT 20 48
74
+ CONECT 21 22
75
+ CONECT 23 32
76
+ CONECT 24 35 49
77
+ CONECT 25 35 50
78
+ CONECT 26 35 35
79
+ CONECT 27 34 34
80
+ CONECT 28 34 51
81
+ CONECT 30 32 52
82
+ CONECT 31 34 35
83
+ END
6ovz/6ovz_ligand.mol2 ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:11:38 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6ovz_ligand
7
+ 23 23 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 CAA 1.5250 -11.6780 -32.0060 C.ar 1 N9M -0.0685
14
+ 2 CAB 1.2690 -11.2540 -30.7020 C.ar 1 N9M -0.0687
15
+ 3 CAC 2.3180 -11.0420 -29.8110 C.ar 1 N9M -0.0685
16
+ 4 CAD 3.6230 -11.2720 -30.2340 C.ar 1 N9M -0.0578
17
+ 5 CAE 3.8830 -11.7030 -31.5390 C.ar 1 N9M -0.0130
18
+ 6 CAF 2.8350 -11.9070 -32.4300 C.ar 1 N9M -0.0578
19
+ 7 CAG 5.2010 -11.9240 -31.9370 C.3 1 N9M 0.1112
20
+ 8 CAI 7.3780 -11.4410 -31.2560 C.2 1 N9M 0.3504
21
+ 9 CAM 10.3650 -9.7000 -31.1290 C.2 1 N9M 0.2605
22
+ 10 NAK 8.2670 -10.4450 -31.3900 N.am 1 N9M -0.1078
23
+ 11 OAH 6.0590 -11.1350 -31.0940 O.3 1 N9M -0.2493
24
+ 12 OAJ 7.7480 -12.6170 -31.2530 O.2 1 N9M -0.3776
25
+ 13 OAL 9.6820 -10.7820 -31.5730 O.3 1 N9M -0.1441
26
+ 14 OAN 11.5990 -9.6740 -31.1610 O.2 1 N9M -0.3532
27
+ 15 H1 0.7016 -11.8306 -32.6943 H 1 N9M 0.0599
28
+ 16 H2 0.2472 -11.0885 -30.3802 H 1 N9M 0.0559
29
+ 17 H3 2.1201 -10.7021 -28.8008 H 1 N9M 0.0599
30
+ 18 H4 4.4460 -11.1158 -29.5460 H 1 N9M 0.0557
31
+ 19 H5 3.0332 -12.2401 -33.4423 H 1 N9M 0.0557
32
+ 20 H6 5.3294 -11.6221 -32.9869 H 1 N9M 0.0776
33
+ 21 H7 5.4497 -12.9901 -31.8290 H 1 N9M 0.0776
34
+ 22 H8 9.8190 -8.8423 -30.7389 H 1 N9M 0.1723
35
+ 23 H9 7.9699 -9.4905 -31.3655 H 1 N9M 0.2294
36
+ @<TRIPOS>BOND
37
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38
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39
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40
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41
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42
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43
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44
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45
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47
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48
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49
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50
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51
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52
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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
+ 22 9 22 1
59
+ 23 10 23 1
60
+ @<TRIPOS>SUBSTRUCTURE
61
+ 1 N9M 1
62
+
6ovz/6ovz_ligand.sdf ADDED
@@ -0,0 +1,52 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6ovz_ligand
2
+ -I-interpret-
3
+
4
+ 23 23 0 0 0 0 0 0 0 0999 V2000
5
+ 1.5250 -11.6780 -32.0060 C 0 0 0 0 0
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+ 1.2690 -11.2540 -30.7020 C 0 0 0 0 0
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+ 2.3180 -11.0420 -29.8110 C 0 0 0 0 0
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+ 3.8830 -11.7030 -31.5390 C 0 0 0 0 0
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+ 5.2010 -11.9240 -31.9370 C 0 0 0 0 0
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+ 7.3780 -11.4410 -31.2560 C 0 0 0 0 0
13
+ 10.3650 -9.7000 -31.1290 C 0 0 0 0 0
14
+ 8.2670 -10.4450 -31.3900 N 0 0 0 0 0
15
+ 6.0590 -11.1350 -31.0940 O 0 0 0 0 0
16
+ 7.7480 -12.6170 -31.2530 O 0 0 0 0 0
17
+ 9.6820 -10.7820 -31.5730 O 0 0 0 0 0
18
+ 11.5990 -9.6740 -31.1610 O 0 0 0 0 0
19
+ 0.6970 -11.8314 -32.6981 H 0 0 0 0 0
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+ 4.4505 -11.1149 -29.5422 H 0 0 0 0 0
23
+ 3.0343 -12.2419 -33.4479 H 0 0 0 0 0
24
+ 5.3320 -11.6376 -32.9805 H 0 0 0 0 0
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+ 5.4501 -12.9810 -31.8434 H 0 0 0 0 0
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+ 9.8185 -8.8415 -30.7386 H 0 0 0 0 0
27
+ 7.9639 -9.4714 -31.3650 H 0 0 0 0 0
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+ 1 2 4 0 0 0
29
+ 6 1 4 0 0 0
30
+ 3 2 4 0 0 0
31
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32
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33
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34
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42
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44
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45
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46
+ 6 19 1 0 0 0
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+ 7 20 1 0 0 0
48
+ 7 21 1 0 0 0
49
+ 9 22 1 0 0 0
50
+ 10 23 1 0 0 0
51
+ M END
52
+ $$$$