Hugging Face's logo

Datasets:
THU-ATOM
/
PDBbind

Dataset card Files
xet
 Community
linbc20 commited on
Commit
bb117f0
·
verified ·
1 Parent(s): 95119de

Add batch 158

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 1bwa/1bwa_ligand.mol2 +206 -0
  2. 1bwa/1bwa_ligand.sdf +196 -0
  3. 1bwa/1bwa_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1bwa/1bwa_protein_processed_fix.pdb +0 -0
  5. 1c7e/1c7e_ligand.mol2 +122 -0
  6. 1c7e/1c7e_ligand.sdf +116 -0
  7. 1c7e/1c7e_protein_esmfold_aligned_tr_fix.pdb +1108 -0
  8. 1c7e/1c7e_protein_processed_fix.pdb +0 -0
  9. 1cqp/1cqp_ligand.mol2 +148 -0
  10. 1cqp/1cqp_ligand.sdf +138 -0
  11. 1cqp/1cqp_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1cqp/1cqp_protein_processed_fix.pdb +0 -0
  13. 1els/1els_ligand.mol2 +41 -0
  14. 1els/1els_ligand.sdf +35 -0
  15. 1els/1els_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1els/1els_protein_processed_fix.pdb +0 -0
  17. 1gwm/1gwm_ligand.mol2 +279 -0
  18. 1gwm/1gwm_ligand.sdf +269 -0
  19. 1gwm/1gwm_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1gwm/1gwm_protein_processed_fix.pdb +0 -0
  21. 1jws/1jws_ligand.mol2 +471 -0
  22. 1jws/1jws_ligand.sdf +463 -0
  23. 1jws/1jws_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1jws/1jws_protein_processed_fix.pdb +0 -0
  25. 1k9r/1k9r_ligand.mol2 +197 -0
  26. 1k9r/1k9r_ligand.sdf +189 -0
  27. 1k9r/1k9r_protein_esmfold_aligned_tr_fix.pdb +334 -0
  28. 1k9r/1k9r_protein_processed_fix.pdb +642 -0
  29. 1m5e/1m5e_ligand.mol2 +64 -0
  30. 1m5e/1m5e_ligand.sdf +58 -0
  31. 1m5e/1m5e_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1m5e/1m5e_protein_processed_fix.pdb +0 -0
  33. 1npw/1npw_ligand.mol2 +191 -0
  34. 1npw/1npw_ligand.sdf +181 -0
  35. 1npw/1npw_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1npw/1npw_protein_processed_fix.pdb +0 -0
  37. 1ogz/1ogz_ligand.mol2 +95 -0
  38. 1ogz/1ogz_ligand.sdf +85 -0
  39. 1ogz/1ogz_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 1ogz/1ogz_protein_processed_fix.pdb +0 -0
  41. 1tkx/1tkx_protein_esmfold_aligned_tr_fix.pdb +0 -0
  42. 1tkx/1tkx_protein_processed_fix.pdb +0 -0
  43. 2co0/2co0_ligand.mol2 +199 -0
  44. 2co0/2co0_ligand.sdf +187 -0
  45. 2co0/2co0_protein_esmfold_aligned_tr_fix.pdb +0 -0
  46. 2co0/2co0_protein_processed_fix.pdb +0 -0
  47. 2gmx/2gmx_ligand.mol2 +109 -0
  48. 2gmx/2gmx_ligand.sdf +99 -0
  49. 2gmx/2gmx_protein_esmfold_aligned_tr_fix.pdb +0 -0
  50. 2gmx/2gmx_protein_processed_fix.pdb +0 -0
1bwa/1bwa_ligand.mol2 ADDED
@@ -0,0 +1,206 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1bwa_ligand
7
+ 92 98 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O1 -8.3580 14.3690 27.8590 O.2 1 XV6 -0.4002
14
+ 2 O4 -11.8910 18.7620 28.8900 O.3 1 XV6 -0.3867
15
+ 3 O5 -10.1370 19.7280 26.9430 O.3 1 XV6 -0.3867
16
+ 4 N2 -9.7930 15.7280 28.9200 N.am 1 XV6 -0.2403
17
+ 5 N7 -8.7840 16.2900 26.8400 N.am 1 XV6 -0.2403
18
+ 6 C1 -8.9730 15.4370 27.8730 C.2 1 XV6 0.2671
19
+ 7 C2 -9.6530 14.9090 30.1200 C.3 1 XV6 0.0693
20
+ 8 C3 -10.9500 16.6370 28.8860 C.3 1 XV6 0.0853
21
+ 9 C4 -10.6870 18.1030 28.6250 C.3 1 XV6 0.1081
22
+ 10 C5 -10.2740 18.3520 27.1950 C.3 1 XV6 0.1081
23
+ 11 C6 -8.9120 17.7630 26.9200 C.3 1 XV6 0.0853
24
+ 12 C7 -8.1480 15.7780 25.6230 C.3 1 XV6 0.0693
25
+ 13 C31 -12.0780 16.0090 28.0290 C.3 1 XV6 0.0067
26
+ 14 C32 -12.5890 14.7250 28.6350 C.ar 1 XV6 -0.0408
27
+ 15 C33 -12.1590 13.4760 28.1180 C.ar 1 XV6 -0.0603
28
+ 16 C34 -12.5370 12.2830 28.7720 C.ar 1 XV6 -0.0686
29
+ 17 C35 -13.3440 12.3320 29.9340 C.ar 1 XV6 -0.0687
30
+ 18 C36 -13.7830 13.5790 30.4380 C.ar 1 XV6 -0.0686
31
+ 19 C37 -13.4120 14.7790 29.7860 C.ar 1 XV6 -0.0603
32
+ 20 C61 -7.7630 18.3390 27.7900 C.3 1 XV6 0.0067
33
+ 21 C62 -6.3930 18.2430 27.1510 C.ar 1 XV6 -0.0408
34
+ 22 C63 -6.1140 18.9910 25.9780 C.ar 1 XV6 -0.0603
35
+ 23 C64 -4.8300 18.9310 25.4040 C.ar 1 XV6 -0.0686
36
+ 24 C65 -3.8360 18.1180 26.0040 C.ar 1 XV6 -0.0687
37
+ 25 C66 -4.1140 17.3680 27.1680 C.ar 1 XV6 -0.0686
38
+ 26 C67 -5.4020 17.4330 27.7450 C.ar 1 XV6 -0.0603
39
+ 27 C20 -9.6150 15.6240 31.4390 C.ar 1 XV6 -0.0155
40
+ 28 C21 -10.3830 15.1080 32.4860 C.ar 1 XV6 -0.0381
41
+ 29 C22 -10.3150 15.7180 33.7460 C.ar 1 XV6 0.0516
42
+ 30 C23 -9.4980 16.8440 33.9610 C.ar 1 XV6 -0.0482
43
+ 31 C24 -8.7280 17.3670 32.9040 C.ar 1 XV6 -0.0628
44
+ 32 C25 -8.7880 16.7530 31.6390 C.ar 1 XV6 -0.0541
45
+ 33 C26 -11.0400 15.1270 34.9080 C.2 1 XV6 0.2423
46
+ 34 O26 -11.4380 15.7730 35.8640 O.2 1 XV6 -0.3680
47
+ 35 N26 -11.1630 13.7970 34.8420 N.am 1 XV6 -0.1936
48
+ 36 N27 -11.8210 11.7350 36.0720 N.2 1 XV6 -0.3232
49
+ 37 C27 -11.7640 13.0730 35.9500 C.2 1 XV6 0.2055
50
+ 38 C28 -12.4490 11.3390 37.2270 C.2 1 XV6 -0.0465
51
+ 39 S29 -12.4960 13.8250 37.2690 S.3 1 XV6 0.0111
52
+ 40 C29 -12.9080 12.3870 38.0520 C.2 1 XV6 -0.0078
53
+ 41 C70 -8.8520 16.0600 24.3210 C.ar 1 XV6 -0.0155
54
+ 42 C71 -8.0610 16.4370 23.2340 C.ar 1 XV6 -0.0381
55
+ 43 C72 -8.6740 16.6870 21.9910 C.ar 1 XV6 0.0516
56
+ 44 C73 -10.0620 16.5500 21.8310 C.ar 1 XV6 -0.0482
57
+ 45 C74 -10.8510 16.1590 22.9300 C.ar 1 XV6 -0.0628
58
+ 46 C75 -10.2500 15.9200 24.1780 C.ar 1 XV6 -0.0541
59
+ 47 C76 -7.8340 17.1140 20.8420 C.2 1 XV6 0.2423
60
+ 48 O76 -8.2430 17.7920 19.9120 O.2 1 XV6 -0.3680
61
+ 49 N76 -6.5720 16.6560 20.9400 N.am 1 XV6 -0.1936
62
+ 50 N77 -4.4000 16.0960 19.9120 N.2 1 XV6 -0.3232
63
+ 51 C77 -5.5410 16.8080 19.9110 C.2 1 XV6 0.2055
64
+ 52 C78 -3.6460 16.3330 18.7850 C.2 1 XV6 -0.0465
65
+ 53 S79 -5.6640 17.7690 18.5030 S.3 1 XV6 0.0111
66
+ 54 C79 -4.1910 17.2530 17.8610 C.2 1 XV6 -0.0078
67
+ 55 H1 -11.7769 19.6951 28.7528 H 1 XV6 0.2100
68
+ 56 H2 -10.9677 20.1616 27.0991 H 1 XV6 0.2100
69
+ 57 H3 -8.7161 14.3405 30.0250 H 1 XV6 0.0683
70
+ 58 H4 -10.5038 14.2122 30.1460 H 1 XV6 0.0683
71
+ 59 H5 -11.3367 16.6271 29.9157 H 1 XV6 0.0607
72
+ 60 H6 -9.8963 18.4669 29.2976 H 1 XV6 0.0645
73
+ 61 H7 -11.0238 17.9131 26.5204 H 1 XV6 0.0645
74
+ 62 H8 -8.6922 18.1077 25.8988 H 1 XV6 0.0607
75
+ 63 H9 -8.0624 14.6862 25.7258 H 1 XV6 0.0683
76
+ 64 H10 -7.1428 16.2204 25.5609 H 1 XV6 0.0683
77
+ 65 H11 -11.6860 15.7974 27.0232 H 1 XV6 0.0449
78
+ 66 H12 -12.9102 16.7245 27.9552 H 1 XV6 0.0449
79
+ 67 H13 -11.5439 13.4376 27.2262 H 1 XV6 0.0557
80
+ 68 H14 -12.2080 11.3262 28.3829 H 1 XV6 0.0599
81
+ 69 H15 -13.6256 11.4143 30.4376 H 1 XV6 0.0559
82
+ 70 H16 -14.4047 13.6153 31.3253 H 1 XV6 0.0599
83
+ 71 H17 -13.7560 15.7343 30.1656 H 1 XV6 0.0557
84
+ 72 H18 -7.7397 17.7863 28.7408 H 1 XV6 0.0449
85
+ 73 H19 -7.9780 19.3995 27.9875 H 1 XV6 0.0449
86
+ 74 H20 -6.8849 19.6050 25.5266 H 1 XV6 0.0557
87
+ 75 H21 -4.6034 19.5017 24.5107 H 1 XV6 0.0599
88
+ 76 H22 -2.8470 18.0711 25.5626 H 1 XV6 0.0559
89
+ 77 H23 -3.3456 16.7477 27.6150 H 1 XV6 0.0599
90
+ 78 H24 -5.6277 16.8636 28.6394 H 1 XV6 0.0557
91
+ 79 H25 -11.0227 14.2476 32.3259 H 1 XV6 0.0608
92
+ 80 H26 -9.4615 17.3084 34.9398 H 1 XV6 0.0611
93
+ 81 H27 -8.0959 18.2332 33.0631 H 1 XV6 0.0611
94
+ 82 H28 -8.1998 17.1460 30.8176 H 1 XV6 0.0593
95
+ 83 H29 -10.8429 13.3026 34.0338 H 1 XV6 0.2406
96
+ 84 H30 -12.5832 10.2902 37.4876 H 1 XV6 0.0498
97
+ 85 H31 -13.4255 12.2882 39.0051 H 1 XV6 0.0574
98
+ 86 H32 -6.9873 16.5361 23.3455 H 1 XV6 0.0608
99
+ 87 H33 -10.5228 16.7437 20.8691 H 1 XV6 0.0611
100
+ 88 H34 -11.9224 16.0423 22.8135 H 1 XV6 0.0611
101
+ 89 H35 -10.8573 15.6293 25.0275 H 1 XV6 0.0593
102
+ 90 H36 -6.3191 16.1752 21.7796 H 1 XV6 0.2406
103
+ 91 H37 -2.6888 15.8420 18.6159 H 1 XV6 0.0498
104
+ 92 H38 -3.7468 17.5678 16.9179 H 1 XV6 0.0574
105
+ @<TRIPOS>BOND
106
+ 1 1 6 2
107
+ 2 6 4 am
108
+ 3 6 5 am
109
+ 4 5 11 1
110
+ 5 5 12 1
111
+ 6 12 41 1
112
+ 7 41 46 ar
113
+ 8 41 42 ar
114
+ 9 42 43 ar
115
+ 10 43 47 1
116
+ 11 43 44 ar
117
+ 12 44 45 ar
118
+ 13 45 46 ar
119
+ 14 47 49 am
120
+ 15 47 48 2
121
+ 16 49 51 am
122
+ 17 51 50 2
123
+ 18 51 53 1
124
+ 19 53 54 1
125
+ 20 54 52 2
126
+ 21 52 50 1
127
+ 22 11 20 1
128
+ 23 11 10 1
129
+ 24 10 3 1
130
+ 25 10 9 1
131
+ 26 9 2 1
132
+ 27 9 8 1
133
+ 28 8 4 1
134
+ 29 8 13 1
135
+ 30 13 14 1
136
+ 31 14 19 ar
137
+ 32 14 15 ar
138
+ 33 15 16 ar
139
+ 34 16 17 ar
140
+ 35 17 18 ar
141
+ 36 18 19 ar
142
+ 37 4 7 1
143
+ 38 7 27 1
144
+ 39 27 32 ar
145
+ 40 27 28 ar
146
+ 41 28 29 ar
147
+ 42 29 33 1
148
+ 43 29 30 ar
149
+ 44 30 31 ar
150
+ 45 31 32 ar
151
+ 46 33 35 am
152
+ 47 33 34 2
153
+ 48 35 37 am
154
+ 49 37 36 2
155
+ 50 37 39 1
156
+ 51 39 40 1
157
+ 52 40 38 2
158
+ 53 38 36 1
159
+ 54 20 21 1
160
+ 55 21 26 ar
161
+ 56 21 22 ar
162
+ 57 22 23 ar
163
+ 58 23 24 ar
164
+ 59 24 25 ar
165
+ 60 25 26 ar
166
+ 61 2 55 1
167
+ 62 3 56 1
168
+ 63 7 57 1
169
+ 64 7 58 1
170
+ 65 8 59 1
171
+ 66 9 60 1
172
+ 67 10 61 1
173
+ 68 11 62 1
174
+ 69 12 63 1
175
+ 70 12 64 1
176
+ 71 13 65 1
177
+ 72 13 66 1
178
+ 73 15 67 1
179
+ 74 16 68 1
180
+ 75 17 69 1
181
+ 76 18 70 1
182
+ 77 19 71 1
183
+ 78 20 72 1
184
+ 79 20 73 1
185
+ 80 22 74 1
186
+ 81 23 75 1
187
+ 82 24 76 1
188
+ 83 25 77 1
189
+ 84 26 78 1
190
+ 85 28 79 1
191
+ 86 30 80 1
192
+ 87 31 81 1
193
+ 88 32 82 1
194
+ 89 35 83 1
195
+ 90 38 84 1
196
+ 91 40 85 1
197
+ 92 42 86 1
198
+ 93 44 87 1
199
+ 94 45 88 1
200
+ 95 46 89 1
201
+ 96 49 90 1
202
+ 97 52 91 1
203
+ 98 54 92 1
204
+ @<TRIPOS>SUBSTRUCTURE
205
+ 1 XV6 1
206
+
1bwa/1bwa_ligand.sdf ADDED
@@ -0,0 +1,196 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1bwa_ligand
2
+ -I-interpret-
3
+
4
+ 92 98 0 0 0 0 0 0 0 0999 V2000
5
+ -8.3580 14.3690 27.8590 O 0 0 0 0 0
6
+ -11.8910 18.7620 28.8900 O 0 0 0 0 0
7
+ -10.1370 19.7280 26.9430 O 0 0 0 0 0
8
+ -9.7930 15.7280 28.9200 N 0 0 0 0 0
9
+ -8.7840 16.2900 26.8400 N 0 0 0 0 0
10
+ -8.9730 15.4370 27.8730 C 0 0 0 0 0
11
+ -9.6530 14.9090 30.1200 C 0 0 0 0 0
12
+ -10.9500 16.6370 28.8860 C 0 0 0 0 0
13
+ -10.6870 18.1030 28.6250 C 0 0 0 0 0
14
+ -10.2740 18.3520 27.1950 C 0 0 0 0 0
15
+ -8.9120 17.7630 26.9200 C 0 0 0 0 0
16
+ -8.1480 15.7780 25.6230 C 0 0 0 0 0
17
+ -12.0780 16.0090 28.0290 C 0 0 0 0 0
18
+ -12.5890 14.7250 28.6350 C 0 0 0 0 0
19
+ -12.1590 13.4760 28.1180 C 0 0 0 0 0
20
+ -12.5370 12.2830 28.7720 C 0 0 0 0 0
21
+ -13.3440 12.3320 29.9340 C 0 0 0 0 0
22
+ -13.7830 13.5790 30.4380 C 0 0 0 0 0
23
+ -13.4120 14.7790 29.7860 C 0 0 0 0 0
24
+ -7.7630 18.3390 27.7900 C 0 0 0 0 0
25
+ -6.3930 18.2430 27.1510 C 0 0 0 0 0
26
+ -6.1140 18.9910 25.9780 C 0 0 0 0 0
27
+ -4.8300 18.9310 25.4040 C 0 0 0 0 0
28
+ -3.8360 18.1180 26.0040 C 0 0 0 0 0
29
+ -4.1140 17.3680 27.1680 C 0 0 0 0 0
30
+ -5.4020 17.4330 27.7450 C 0 0 0 0 0
31
+ -9.6150 15.6240 31.4390 C 0 0 0 0 0
32
+ -10.3830 15.1080 32.4860 C 0 0 0 0 0
33
+ -10.3150 15.7180 33.7460 C 0 0 0 0 0
34
+ -9.4980 16.8440 33.9610 C 0 0 0 0 0
35
+ -8.7280 17.3670 32.9040 C 0 0 0 0 0
36
+ -8.7880 16.7530 31.6390 C 0 0 0 0 0
37
+ -11.0400 15.1270 34.9080 C 0 0 0 0 0
38
+ -11.4380 15.7730 35.8640 O 0 0 0 0 0
39
+ -11.1630 13.7970 34.8420 N 0 0 0 0 0
40
+ -11.8210 11.7350 36.0720 N 0 0 0 0 0
41
+ -11.7640 13.0730 35.9500 C 0 0 0 0 0
42
+ -12.4490 11.3390 37.2270 C 0 0 0 0 0
43
+ -12.4960 13.8250 37.2690 S 0 0 0 0 0
44
+ -12.9080 12.3870 38.0520 C 0 0 0 0 0
45
+ -8.8520 16.0600 24.3210 C 0 0 0 0 0
46
+ -8.0610 16.4370 23.2340 C 0 0 0 0 0
47
+ -8.6740 16.6870 21.9910 C 0 0 0 0 0
48
+ -10.0620 16.5500 21.8310 C 0 0 0 0 0
49
+ -10.8510 16.1590 22.9300 C 0 0 0 0 0
50
+ -10.2500 15.9200 24.1780 C 0 0 0 0 0
51
+ -7.8340 17.1140 20.8420 C 0 0 0 0 0
52
+ -8.2430 17.7920 19.9120 O 0 0 0 0 0
53
+ -6.5720 16.6560 20.9400 N 0 0 0 0 0
54
+ -4.4000 16.0960 19.9120 N 0 0 0 0 0
55
+ -5.5410 16.8080 19.9110 C 0 0 0 0 0
56
+ -3.6460 16.3330 18.7850 C 0 0 0 0 0
57
+ -5.6640 17.7690 18.5030 S 0 0 0 0 0
58
+ -4.1910 17.2530 17.8610 C 0 0 0 0 0
59
+ -12.1492 18.6005 29.8004 H 0 0 0 0 0
60
+ -10.9765 20.1662 27.1007 H 0 0 0 0 0
61
+ -8.6885 14.4100 30.0264 H 0 0 0 0 0
62
+ -10.5406 14.2771 30.1518 H 0 0 0 0 0
63
+ -11.2911 16.7154 29.9183 H 0 0 0 0 0
64
+ -9.8705 18.4601 29.2526 H 0 0 0 0 0
65
+ -11.0464 17.9014 26.5717 H 0 0 0 0 0
66
+ -8.7991 18.1109 25.8932 H 0 0 0 0 0
67
+ -8.1319 14.6930 25.7265 H 0 0 0 0 0
68
+ -7.1818 16.2781 25.5562 H 0 0 0 0 0
69
+ -11.6755 15.7864 27.0408 H 0 0 0 0 0
70
+ -12.9048 16.7173 27.9766 H 0 0 0 0 0
71
+ -11.5405 13.4374 27.2213 H 0 0 0 0 0
72
+ -12.2062 11.3209 28.3807 H 0 0 0 0 0
73
+ -13.6271 11.4092 30.4404 H 0 0 0 0 0
74
+ -14.4081 13.6155 31.3302 H 0 0 0 0 0
75
+ -13.7579 15.7396 30.1677 H 0 0 0 0 0
76
+ -7.7311 17.7540 28.7092 H 0 0 0 0 0
77
+ -7.9739 19.3976 27.9417 H 0 0 0 0 0
78
+ -6.8892 19.6084 25.5241 H 0 0 0 0 0
79
+ -4.6021 19.5049 24.5058 H 0 0 0 0 0
80
+ -2.8416 18.0709 25.5602 H 0 0 0 0 0
81
+ -3.3413 16.7442 27.6174 H 0 0 0 0 0
82
+ -5.6290 16.8604 28.6443 H 0 0 0 0 0
83
+ -11.0262 14.2429 32.3250 H 0 0 0 0 0
84
+ -9.4613 17.3110 34.9452 H 0 0 0 0 0
85
+ -8.0924 18.2380 33.0640 H 0 0 0 0 0
86
+ -8.1965 17.1482 30.8131 H 0 0 0 0 0
87
+ -10.8365 13.2927 34.0177 H 0 0 0 0 0
88
+ -12.5833 10.2892 37.4879 H 0 0 0 0 0
89
+ -13.4260 12.2881 39.0059 H 0 0 0 0 0
90
+ -6.9814 16.5367 23.3462 H 0 0 0 0 0
91
+ -10.5253 16.7447 20.8638 H 0 0 0 0 0
92
+ -11.9283 16.0416 22.8128 H 0 0 0 0 0
93
+ -10.8607 15.6277 25.0322 H 0 0 0 0 0
94
+ -6.3141 16.1656 21.7964 H 0 0 0 0 0
95
+ -2.6879 15.8415 18.6157 H 0 0 0 0 0
96
+ -3.7463 17.5681 16.9170 H 0 0 0 0 0
97
+ 1 6 2 0 0 0
98
+ 6 4 1 0 0 0
99
+ 6 5 1 0 0 0
100
+ 5 11 1 0 0 0
101
+ 5 12 1 0 0 0
102
+ 12 41 1 0 0 0
103
+ 41 46 4 0 0 0
104
+ 41 42 4 0 0 0
105
+ 42 43 4 0 0 0
106
+ 43 47 1 0 0 0
107
+ 43 44 4 0 0 0
108
+ 44 45 4 0 0 0
109
+ 45 46 4 0 0 0
110
+ 47 49 1 0 0 0
111
+ 47 48 2 0 0 0
112
+ 49 51 1 0 0 0
113
+ 51 50 4 0 0 0
114
+ 51 53 4 0 0 0
115
+ 53 54 4 0 0 0
116
+ 54 52 4 0 0 0
117
+ 52 50 4 0 0 0
118
+ 11 20 1 0 0 0
119
+ 11 10 1 0 0 0
120
+ 10 3 1 0 0 0
121
+ 10 9 1 0 0 0
122
+ 9 2 1 0 0 0
123
+ 9 8 1 0 0 0
124
+ 8 4 1 0 0 0
125
+ 8 13 1 0 0 0
126
+ 13 14 1 0 0 0
127
+ 14 19 4 0 0 0
128
+ 14 15 4 0 0 0
129
+ 15 16 4 0 0 0
130
+ 16 17 4 0 0 0
131
+ 17 18 4 0 0 0
132
+ 18 19 4 0 0 0
133
+ 4 7 1 0 0 0
134
+ 7 27 1 0 0 0
135
+ 27 32 4 0 0 0
136
+ 27 28 4 0 0 0
137
+ 28 29 4 0 0 0
138
+ 29 33 1 0 0 0
139
+ 29 30 4 0 0 0
140
+ 30 31 4 0 0 0
141
+ 31 32 4 0 0 0
142
+ 33 35 1 0 0 0
143
+ 33 34 2 0 0 0
144
+ 35 37 1 0 0 0
145
+ 37 36 4 0 0 0
146
+ 37 39 4 0 0 0
147
+ 39 40 4 0 0 0
148
+ 40 38 4 0 0 0
149
+ 38 36 4 0 0 0
150
+ 20 21 1 0 0 0
151
+ 21 26 4 0 0 0
152
+ 21 22 4 0 0 0
153
+ 22 23 4 0 0 0
154
+ 23 24 4 0 0 0
155
+ 24 25 4 0 0 0
156
+ 25 26 4 0 0 0
157
+ 2 55 1 0 0 0
158
+ 3 56 1 0 0 0
159
+ 7 57 1 0 0 0
160
+ 7 58 1 0 0 0
161
+ 8 59 1 0 0 0
162
+ 9 60 1 0 0 0
163
+ 10 61 1 0 0 0
164
+ 11 62 1 0 0 0
165
+ 12 63 1 0 0 0
166
+ 12 64 1 0 0 0
167
+ 13 65 1 0 0 0
168
+ 13 66 1 0 0 0
169
+ 15 67 1 0 0 0
170
+ 16 68 1 0 0 0
171
+ 17 69 1 0 0 0
172
+ 18 70 1 0 0 0
173
+ 19 71 1 0 0 0
174
+ 20 72 1 0 0 0
175
+ 20 73 1 0 0 0
176
+ 22 74 1 0 0 0
177
+ 23 75 1 0 0 0
178
+ 24 76 1 0 0 0
179
+ 25 77 1 0 0 0
180
+ 26 78 1 0 0 0
181
+ 28 79 1 0 0 0
182
+ 30 80 1 0 0 0
183
+ 31 81 1 0 0 0
184
+ 32 82 1 0 0 0
185
+ 35 83 1 0 0 0
186
+ 38 84 1 0 0 0
187
+ 40 85 1 0 0 0
188
+ 42 86 1 0 0 0
189
+ 44 87 1 0 0 0
190
+ 45 88 1 0 0 0
191
+ 46 89 1 0 0 0
192
+ 49 90 1 0 0 0
193
+ 52 91 1 0 0 0
194
+ 54 92 1 0 0 0
195
+ M END
196
+ $$$$
1bwa/1bwa_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1bwa/1bwa_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1c7e/1c7e_ligand.mol2 ADDED
@@ -0,0 +1,122 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Sun Sep 9 21:50:02 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1c7e_ligand
7
+ 52 54 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 7.3650 0.1050 0.9520 N.am 1 NON -0.1875
14
+ 2 C2 7.8280 1.3390 0.6770 C.2 1 NON 0.3206
15
+ 3 O2 8.5200 1.7280 -0.4010 O.2 1 NON -0.3857
16
+ 4 N3 7.4050 2.2210 1.5950 N.am 1 NON -0.1901
17
+ 5 C4 6.6640 1.8990 2.6670 C.2 1 NON 0.1976
18
+ 6 O4 6.1150 2.5780 3.7680 O.2 1 NON -0.4219
19
+ 7 C4A 6.2620 0.5010 2.9530 C.2 1 NON 0.1340
20
+ 8 N5 5.5250 0.2380 4.0960 N.pl3 1 NON -0.3171
21
+ 9 C5A 5.1310 -1.1230 4.2360 C.ar 1 NON 0.0554
22
+ 10 C6 4.3260 -1.3870 5.3930 C.ar 1 NON -0.0584
23
+ 11 C7 3.8420 -2.6660 5.6120 C.ar 1 NON -0.0699
24
+ 12 C7M 2.9940 -3.0480 6.7130 C.3 1 NON -0.0427
25
+ 13 C8 4.2120 -3.6860 4.7080 C.ar 1 NON -0.0696
26
+ 14 C8M 3.7040 -4.9900 5.0830 C.3 1 NON -0.0433
27
+ 15 C9 5.0340 -3.3940 3.5920 C.ar 1 NON -0.0557
28
+ 16 C9A 5.5230 -2.0990 3.2870 C.ar 1 NON 0.0731
29
+ 17 N10 6.3380 -1.7940 2.1900 N.pl3 1 NON -0.2416
30
+ 18 C10 6.6570 -0.3760 2.0100 C.2 1 NON 0.1907
31
+ 19 C1 6.8480 -2.5570 1.1590 C.3 1 NON 0.0728
32
+ 20 C2 7.8600 -3.5750 1.6800 C.3 1 NON 0.1065
33
+ 21 O2 9.0460 -2.9350 2.1750 O.3 1 NON -0.3868
34
+ 22 C3 8.2970 -4.4830 0.5000 C.3 1 NON 0.1114
35
+ 23 O3 7.7480 -5.7850 0.7300 O.3 1 NON -0.3865
36
+ 24 C4 9.7370 -4.6270 0.3510 C.3 1 NON 0.1111
37
+ 25 O4 10.1940 -5.4750 -0.7410 O.3 1 NON -0.3865
38
+ 26 C5 10.2430 -5.5260 1.3970 C.3 1 NON 0.1068
39
+ 27 O5 11.5600 -5.6520 0.8190 O.3 1 NON -0.2734
40
+ 28 P 12.5130 -6.7750 1.5300 P.3 1 NON 0.2008
41
+ 29 O1P 12.5040 -6.7960 3.1580 O.co2 1 NON -0.5537
42
+ 30 O2P 14.1010 -6.5040 1.0810 O.co2 1 NON -0.5537
43
+ 31 O3P 12.2360 -8.5170 1.2540 O.co2 1 NON -0.5537
44
+ 32 H1 7.5794 -0.5795 0.2552 H 1 NON 0.2371
45
+ 33 H2 7.6581 3.1807 1.4728 H 1 NON 0.2244
46
+ 34 H3 5.2829 0.9643 4.7851 H 1 NON 0.1796
47
+ 35 H4 4.0977 -0.5904 6.0919 H 1 NON 0.0381
48
+ 36 H5 2.7827 -2.1664 7.3360 H 1 NON 0.0352
49
+ 37 H6 3.5023 -3.8122 7.3194 H 1 NON 0.0352
50
+ 38 H7 2.0498 -3.4568 6.3240 H 1 NON 0.0352
51
+ 39 H8 4.0260 -5.7360 4.3416 H 1 NON 0.0348
52
+ 40 H9 2.6050 -4.9591 5.1185 H 1 NON 0.0348
53
+ 41 H10 4.0953 -5.2650 6.0736 H 1 NON 0.0348
54
+ 42 H11 5.3053 -4.2097 2.9317 H 1 NON 0.0398
55
+ 43 H12 7.3441 -1.8957 0.4334 H 1 NON 0.0584
56
+ 44 H13 6.0231 -3.0907 0.6644 H 1 NON 0.0584
57
+ 45 H14 7.3994 -4.1761 2.4778 H 1 NON 0.0643
58
+ 46 H15 8.8151 -2.3496 2.8867 H 1 NON 0.2100
59
+ 47 H16 7.8900 -4.0647 -0.4324 H 1 NON 0.0647
60
+ 48 H17 8.0006 -6.3638 0.0203 H 1 NON 0.2100
61
+ 49 H18 10.2104 -3.6341 0.3415 H 1 NON 0.0646
62
+ 50 H19 11.1437 -5.4984 -0.7461 H 1 NON 0.2100
63
+ 51 H20 9.7001 -6.4816 1.4425 H 1 NON 0.0639
64
+ 52 H21 10.2536 -5.0624 2.3945 H 1 NON 0.0639
65
+ @<TRIPOS>BOND
66
+ 1 1 2 am
67
+ 2 1 18 am
68
+ 3 2 3 2
69
+ 4 2 4 am
70
+ 5 4 5 am
71
+ 6 5 6 2
72
+ 7 5 7 1
73
+ 8 7 8 1
74
+ 9 7 18 2
75
+ 10 8 9 1
76
+ 11 9 10 ar
77
+ 12 9 16 ar
78
+ 13 10 11 ar
79
+ 14 11 12 1
80
+ 15 11 13 ar
81
+ 16 13 14 1
82
+ 17 13 15 ar
83
+ 18 15 16 ar
84
+ 19 16 17 1
85
+ 20 17 18 1
86
+ 21 17 19 1
87
+ 22 19 20 1
88
+ 23 20 21 1
89
+ 24 20 22 1
90
+ 25 22 23 1
91
+ 26 22 24 1
92
+ 27 24 25 1
93
+ 28 24 26 1
94
+ 29 26 27 1
95
+ 30 27 28 1
96
+ 31 28 29 ar
97
+ 32 28 30 ar
98
+ 33 28 31 ar
99
+ 34 1 32 1
100
+ 35 4 33 1
101
+ 36 8 34 1
102
+ 37 10 35 1
103
+ 38 12 36 1
104
+ 39 12 37 1
105
+ 40 12 38 1
106
+ 41 14 39 1
107
+ 42 14 40 1
108
+ 43 14 41 1
109
+ 44 15 42 1
110
+ 45 19 43 1
111
+ 46 19 44 1
112
+ 47 20 45 1
113
+ 48 21 46 1
114
+ 49 22 47 1
115
+ 50 23 48 1
116
+ 51 24 49 1
117
+ 52 25 50 1
118
+ 53 26 51 1
119
+ 54 26 52 1
120
+ @<TRIPOS>SUBSTRUCTURE
121
+ 1 NON 1
122
+
1c7e/1c7e_ligand.sdf ADDED
@@ -0,0 +1,116 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1c7e_ligand
2
+ -I-interpret-
3
+
4
+ 54 56 0 0 0 0 0 0 0 0999 V2000
5
+ 7.3650 0.1050 0.9520 N 0 0 0 0 0
6
+ 7.8280 1.3390 0.6770 C 0 0 0 0 0
7
+ 8.5200 1.7280 -0.4010 O 0 0 0 0 0
8
+ 7.4050 2.2210 1.5950 N 0 0 0 0 0
9
+ 6.6640 1.8990 2.6670 C 0 0 0 0 0
10
+ 6.1150 2.5780 3.7680 O 0 0 0 0 0
11
+ 6.2620 0.5010 2.9530 C 0 0 0 0 0
12
+ 5.5250 0.2380 4.0960 N 0 0 0 0 0
13
+ 5.1310 -1.1230 4.2360 C 0 0 0 0 0
14
+ 4.3260 -1.3870 5.3930 C 0 0 0 0 0
15
+ 3.8420 -2.6660 5.6120 C 0 0 0 0 0
16
+ 2.9940 -3.0480 6.7130 C 0 0 0 0 0
17
+ 4.2120 -3.6860 4.7080 C 0 0 0 0 0
18
+ 3.7040 -4.9900 5.0830 C 0 0 0 0 0
19
+ 5.0340 -3.3940 3.5920 C 0 0 0 0 0
20
+ 5.5230 -2.0990 3.2870 C 0 0 0 0 0
21
+ 6.3380 -1.7940 2.1900 N 0 0 0 0 0
22
+ 6.6570 -0.3760 2.0100 C 0 0 0 0 0
23
+ 6.8480 -2.5570 1.1590 C 0 0 0 0 0
24
+ 7.8600 -3.5750 1.6800 C 0 0 0 0 0
25
+ 9.0460 -2.9350 2.1750 O 0 0 0 0 0
26
+ 8.2970 -4.4830 0.5000 C 0 0 0 0 0
27
+ 7.7480 -5.7850 0.7300 O 0 0 0 0 0
28
+ 9.7370 -4.6270 0.3510 C 0 0 0 0 0
29
+ 10.1940 -5.4750 -0.7410 O 0 0 0 0 0
30
+ 10.2430 -5.5260 1.3970 C 0 0 0 0 0
31
+ 11.5600 -5.6520 0.8190 O 0 0 0 0 0
32
+ 12.5130 -6.7750 1.5300 P 0 0 0 0 0
33
+ 12.5040 -6.7960 3.1580 O 0 0 0 0 0
34
+ 14.1010 -6.5040 1.0810 O 0 0 0 0 0
35
+ 12.2360 -8.5170 1.2540 O 0 0 0 0 0
36
+ 7.5837 -0.5932 0.2413 H 0 0 0 0 0
37
+ 7.6632 3.1999 1.4703 H 0 0 0 0 0
38
+ 5.2853 0.9572 4.7784 H 0 0 0 0 0
39
+ 4.0965 -0.5860 6.0957 H 0 0 0 0 0
40
+ 3.5092 -2.8491 7.6528 H 0 0 0 0 0
41
+ 2.0696 -2.4717 6.6749 H 0 0 0 0 0
42
+ 2.7642 -4.1111 6.6411 H 0 0 0 0 0
43
+ 4.0924 -5.2613 6.0647 H 0 0 0 0 0
44
+ 2.6150 -4.9580 5.1178 H 0 0 0 0 0
45
+ 4.0237 -5.7283 4.3476 H 0 0 0 0 0
46
+ 5.3068 -4.2142 2.9280 H 0 0 0 0 0
47
+ 7.3489 -1.8973 0.4505 H 0 0 0 0 0
48
+ 6.0275 -3.0926 0.6815 H 0 0 0 0 0
49
+ 7.3864 -4.1362 2.4855 H 0 0 0 0 0
50
+ 9.6588 -3.6017 2.4937 H 0 0 0 0 0
51
+ 7.9348 -4.0108 -0.4132 H 0 0 0 0 0
52
+ 8.0032 -6.3699 0.0128 H 0 0 0 0 0
53
+ 10.0523 -3.5854 0.2897 H 0 0 0 0 0
54
+ 11.1537 -5.4987 -0.7462 H 0 0 0 0 0
55
+ 9.6864 -6.4455 1.5782 H 0 0 0 0 0
56
+ 10.1807 -5.1784 2.4282 H 0 0 0 0 0
57
+ 14.1623 -6.4823 0.1232 H 0 0 0 0 0
58
+ 12.2116 -8.6904 0.3101 H 0 0 0 0 0
59
+ 1 2 1 0 0 0
60
+ 1 18 1 0 0 0
61
+ 2 3 2 0 0 0
62
+ 2 4 1 0 0 0
63
+ 4 5 1 0 0 0
64
+ 5 6 2 0 0 0
65
+ 5 7 1 0 0 0
66
+ 7 8 1 0 0 0
67
+ 7 18 2 0 0 0
68
+ 8 9 1 0 0 0
69
+ 9 10 4 0 0 0
70
+ 9 16 4 0 0 0
71
+ 10 11 4 0 0 0
72
+ 11 12 1 0 0 0
73
+ 11 13 4 0 0 0
74
+ 13 14 1 0 0 0
75
+ 13 15 4 0 0 0
76
+ 15 16 4 0 0 0
77
+ 16 17 1 0 0 0
78
+ 17 18 1 0 0 0
79
+ 17 19 1 0 0 0
80
+ 19 20 1 0 0 0
81
+ 20 21 1 0 0 0
82
+ 20 22 1 0 0 0
83
+ 22 23 1 0 0 0
84
+ 22 24 1 0 0 0
85
+ 24 25 1 0 0 0
86
+ 24 26 1 0 0 0
87
+ 26 27 1 0 0 0
88
+ 27 28 1 0 0 0
89
+ 28 29 2 0 0 0
90
+ 28 30 1 0 0 0
91
+ 28 31 1 0 0 0
92
+ 1 32 1 0 0 0
93
+ 4 33 1 0 0 0
94
+ 8 34 1 0 0 0
95
+ 10 35 1 0 0 0
96
+ 12 36 1 0 0 0
97
+ 12 37 1 0 0 0
98
+ 12 38 1 0 0 0
99
+ 14 39 1 0 0 0
100
+ 14 40 1 0 0 0
101
+ 14 41 1 0 0 0
102
+ 15 42 1 0 0 0
103
+ 19 43 1 0 0 0
104
+ 19 44 1 0 0 0
105
+ 20 45 1 0 0 0
106
+ 21 46 1 0 0 0
107
+ 22 47 1 0 0 0
108
+ 23 48 1 0 0 0
109
+ 24 49 1 0 0 0
110
+ 25 50 1 0 0 0
111
+ 26 51 1 0 0 0
112
+ 26 52 1 0 0 0
113
+ 30 53 1 0 0 0
114
+ 31 54 1 0 0 0
115
+ M END
116
+ $$$$
1c7e/1c7e_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,1108 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N PRO A 1 40.591 -3.387 -3.639 1.00 0.00 N
3
+ ATOM 2 CA PRO A 1 39.732 -2.521 -2.828 1.00 0.00 C
4
+ ATOM 3 C PRO A 1 38.736 -3.307 -1.979 1.00 0.00 C
5
+ ATOM 4 CB PRO A 1 39.006 -1.667 -3.871 1.00 0.00 C
6
+ ATOM 5 O PRO A 1 38.358 -4.425 -2.339 1.00 0.00 O
7
+ ATOM 6 CG PRO A 1 39.033 -2.486 -5.120 1.00 0.00 C
8
+ ATOM 7 CD PRO A 1 40.247 -3.370 -5.086 1.00 0.00 C
9
+ ATOM 8 N LYS A 2 38.332 -2.736 -0.806 1.00 0.00 N
10
+ ATOM 9 CA LYS A 2 37.437 -3.408 0.131 1.00 0.00 C
11
+ ATOM 10 C LYS A 2 36.078 -2.715 0.187 1.00 0.00 C
12
+ ATOM 11 CB LYS A 2 38.059 -3.456 1.528 1.00 0.00 C
13
+ ATOM 12 O LYS A 2 36.005 -1.491 0.315 1.00 0.00 O
14
+ ATOM 13 CG LYS A 2 39.315 -4.310 1.617 1.00 0.00 C
15
+ ATOM 14 CD LYS A 2 39.864 -4.349 3.038 1.00 0.00 C
16
+ ATOM 15 CE LYS A 2 41.115 -5.214 3.131 1.00 0.00 C
17
+ ATOM 16 NZ LYS A 2 41.640 -5.279 4.528 1.00 0.00 N
18
+ ATOM 17 N ALA A 3 35.087 -3.516 0.079 1.00 0.00 N
19
+ ATOM 18 CA ALA A 3 33.727 -2.992 0.190 1.00 0.00 C
20
+ ATOM 19 C ALA A 3 32.974 -3.662 1.335 1.00 0.00 C
21
+ ATOM 20 CB ALA A 3 32.975 -3.185 -1.124 1.00 0.00 C
22
+ ATOM 21 O ALA A 3 33.118 -4.866 1.562 1.00 0.00 O
23
+ ATOM 22 N LEU A 4 32.235 -2.880 2.045 1.00 0.00 N
24
+ ATOM 23 CA LEU A 4 31.308 -3.344 3.071 1.00 0.00 C
25
+ ATOM 24 C LEU A 4 29.864 -3.155 2.624 1.00 0.00 C
26
+ ATOM 25 CB LEU A 4 31.550 -2.599 4.387 1.00 0.00 C
27
+ ATOM 26 O LEU A 4 29.486 -2.073 2.167 1.00 0.00 O
28
+ ATOM 27 CG LEU A 4 30.585 -2.914 5.531 1.00 0.00 C
29
+ ATOM 28 CD1 LEU A 4 30.783 -4.348 6.011 1.00 0.00 C
30
+ ATOM 29 CD2 LEU A 4 30.776 -1.929 6.678 1.00 0.00 C
31
+ ATOM 30 N ILE A 5 29.058 -4.167 2.714 1.00 0.00 N
32
+ ATOM 31 CA ILE A 5 27.618 -4.080 2.504 1.00 0.00 C
33
+ ATOM 32 C ILE A 5 26.885 -4.500 3.777 1.00 0.00 C
34
+ ATOM 33 CB ILE A 5 27.166 -4.954 1.313 1.00 0.00 C
35
+ ATOM 34 O ILE A 5 27.082 -5.610 4.277 1.00 0.00 O
36
+ ATOM 35 CG1 ILE A 5 27.951 -4.583 0.050 1.00 0.00 C
37
+ ATOM 36 CG2 ILE A 5 25.658 -4.815 1.082 1.00 0.00 C
38
+ ATOM 37 CD1 ILE A 5 27.618 -5.442 -1.162 1.00 0.00 C
39
+ ATOM 38 N VAL A 6 26.089 -3.635 4.376 1.00 0.00 N
40
+ ATOM 39 CA VAL A 6 25.236 -3.945 5.519 1.00 0.00 C
41
+ ATOM 40 C VAL A 6 23.770 -3.771 5.132 1.00 0.00 C
42
+ ATOM 41 CB VAL A 6 25.576 -3.056 6.737 1.00 0.00 C
43
+ ATOM 42 O VAL A 6 23.390 -2.752 4.551 1.00 0.00 O
44
+ ATOM 43 CG1 VAL A 6 24.722 -3.445 7.943 1.00 0.00 C
45
+ ATOM 44 CG2 VAL A 6 27.061 -3.160 7.075 1.00 0.00 C
46
+ ATOM 45 N TYR A 7 22.882 -4.697 5.408 1.00 0.00 N
47
+ ATOM 46 CA TYR A 7 21.493 -4.595 4.977 1.00 0.00 C
48
+ ATOM 47 C TYR A 7 20.544 -5.048 6.080 1.00 0.00 C
49
+ ATOM 48 CB TYR A 7 21.260 -5.427 3.713 1.00 0.00 C
50
+ ATOM 49 O TYR A 7 20.905 -5.881 6.914 1.00 0.00 O
51
+ ATOM 50 CG TYR A 7 21.538 -6.899 3.895 1.00 0.00 C
52
+ ATOM 51 CD1 TYR A 7 22.781 -7.438 3.576 1.00 0.00 C
53
+ ATOM 52 CD2 TYR A 7 20.556 -7.754 4.387 1.00 0.00 C
54
+ ATOM 53 CE1 TYR A 7 23.042 -8.795 3.741 1.00 0.00 C
55
+ ATOM 54 CE2 TYR A 7 20.806 -9.112 4.557 1.00 0.00 C
56
+ ATOM 55 OH TYR A 7 22.301 -10.965 4.397 1.00 0.00 O
57
+ ATOM 56 CZ TYR A 7 22.049 -9.622 4.231 1.00 0.00 C
58
+ ATOM 57 N GLY A 8 19.414 -4.437 6.110 1.00 0.00 N
59
+ ATOM 58 CA GLY A 8 18.257 -4.904 6.857 1.00 0.00 C
60
+ ATOM 59 C GLY A 8 17.151 -5.442 5.969 1.00 0.00 C
61
+ ATOM 60 O GLY A 8 16.631 -4.725 5.113 1.00 0.00 O
62
+ ATOM 61 N SER A 9 16.818 -6.676 6.224 1.00 0.00 N
63
+ ATOM 62 CA SER A 9 15.856 -7.343 5.353 1.00 0.00 C
64
+ ATOM 63 C SER A 9 14.837 -8.139 6.161 1.00 0.00 C
65
+ ATOM 64 CB SER A 9 16.574 -8.268 4.369 1.00 0.00 C
66
+ ATOM 65 O SER A 9 15.186 -8.768 7.161 1.00 0.00 O
67
+ ATOM 66 OG SER A 9 15.659 -8.826 3.442 1.00 0.00 O
68
+ ATOM 67 N THR A 10 13.568 -8.067 5.723 1.00 0.00 N
69
+ ATOM 68 CA THR A 10 12.521 -8.839 6.384 1.00 0.00 C
70
+ ATOM 69 C THR A 10 12.121 -10.043 5.536 1.00 0.00 C
71
+ ATOM 70 CB THR A 10 11.281 -7.970 6.664 1.00 0.00 C
72
+ ATOM 71 O THR A 10 12.102 -11.174 6.025 1.00 0.00 O
73
+ ATOM 72 CG2 THR A 10 10.194 -8.775 7.369 1.00 0.00 C
74
+ ATOM 73 OG1 THR A 10 11.656 -6.865 7.495 1.00 0.00 O
75
+ ATOM 74 N THR A 11 11.894 -9.821 4.270 1.00 0.00 N
76
+ ATOM 75 CA THR A 11 11.341 -10.860 3.409 1.00 0.00 C
77
+ ATOM 76 C THR A 11 12.412 -11.411 2.470 1.00 0.00 C
78
+ ATOM 77 CB THR A 11 10.156 -10.329 2.584 1.00 0.00 C
79
+ ATOM 78 O THR A 11 12.117 -12.225 1.593 1.00 0.00 O
80
+ ATOM 79 CG2 THR A 11 9.026 -9.849 3.489 1.00 0.00 C
81
+ ATOM 80 OG1 THR A 11 10.598 -9.235 1.771 1.00 0.00 O
82
+ ATOM 81 N GLY A 12 13.694 -10.994 2.644 1.00 0.00 N
83
+ ATOM 82 CA GLY A 12 14.781 -11.488 1.814 1.00 0.00 C
84
+ ATOM 83 C GLY A 12 15.028 -10.636 0.584 1.00 0.00 C
85
+ ATOM 84 O GLY A 12 15.986 -10.868 -0.157 1.00 0.00 O
86
+ ATOM 85 N ASN A 13 14.171 -9.641 0.242 1.00 0.00 N
87
+ ATOM 86 CA ASN A 13 14.314 -8.817 -0.954 1.00 0.00 C
88
+ ATOM 87 C ASN A 13 15.563 -7.943 -0.888 1.00 0.00 C
89
+ ATOM 88 CB ASN A 13 13.069 -7.950 -1.160 1.00 0.00 C
90
+ ATOM 89 O ASN A 13 16.338 -7.888 -1.844 1.00 0.00 O
91
+ ATOM 90 CG ASN A 13 11.908 -8.726 -1.751 1.00 0.00 C
92
+ ATOM 91 ND2 ASN A 13 10.729 -8.118 -1.754 1.00 0.00 N
93
+ ATOM 92 OD1 ASN A 13 12.071 -9.863 -2.201 1.00 0.00 O
94
+ ATOM 93 N THR A 14 15.751 -7.245 0.259 1.00 0.00 N
95
+ ATOM 94 CA THR A 14 16.936 -6.403 0.385 1.00 0.00 C
96
+ ATOM 95 C THR A 14 18.202 -7.254 0.424 1.00 0.00 C
97
+ ATOM 96 CB THR A 14 16.865 -5.524 1.647 1.00 0.00 C
98
+ ATOM 97 O THR A 14 19.250 -6.840 -0.075 1.00 0.00 O
99
+ ATOM 98 CG2 THR A 14 18.005 -4.512 1.678 1.00 0.00 C
100
+ ATOM 99 OG1 THR A 14 15.616 -4.821 1.664 1.00 0.00 O
101
+ ATOM 100 N GLU A 15 18.104 -8.426 0.962 1.00 0.00 N
102
+ ATOM 101 CA GLU A 15 19.217 -9.371 0.973 1.00 0.00 C
103
+ ATOM 102 C GLU A 15 19.576 -9.817 -0.441 1.00 0.00 C
104
+ ATOM 103 CB GLU A 15 18.880 -10.589 1.839 1.00 0.00 C
105
+ ATOM 104 O GLU A 15 20.756 -9.888 -0.795 1.00 0.00 O
106
+ ATOM 105 CG GLU A 15 19.954 -11.668 1.826 1.00 0.00 C
107
+ ATOM 106 CD GLU A 15 19.666 -12.811 2.786 1.00 0.00 C
108
+ ATOM 107 OE1 GLU A 15 18.524 -12.909 3.289 1.00 0.00 O
109
+ ATOM 108 OE2 GLU A 15 20.591 -13.615 3.038 1.00 0.00 O
110
+ ATOM 109 N TYR A 16 18.565 -10.130 -1.240 1.00 0.00 N
111
+ ATOM 110 CA TYR A 16 18.805 -10.462 -2.640 1.00 0.00 C
112
+ ATOM 111 C TYR A 16 19.531 -9.326 -3.352 1.00 0.00 C
113
+ ATOM 112 CB TYR A 16 17.485 -10.766 -3.354 1.00 0.00 C
114
+ ATOM 113 O TYR A 16 20.485 -9.562 -4.097 1.00 0.00 O
115
+ ATOM 114 CG TYR A 16 17.636 -11.001 -4.837 1.00 0.00 C
116
+ ATOM 115 CD1 TYR A 16 17.904 -12.274 -5.337 1.00 0.00 C
117
+ ATOM 116 CD2 TYR A 16 17.514 -9.951 -5.742 1.00 0.00 C
118
+ ATOM 117 CE1 TYR A 16 18.047 -12.495 -6.703 1.00 0.00 C
119
+ ATOM 118 CE2 TYR A 16 17.655 -10.161 -7.111 1.00 0.00 C
120
+ ATOM 119 OH TYR A 16 18.061 -11.647 -8.933 1.00 0.00 O
121
+ ATOM 120 CZ TYR A 16 17.920 -11.434 -7.579 1.00 0.00 C
122
+ ATOM 121 N THR A 17 19.071 -8.124 -3.103 1.00 0.00 N
123
+ ATOM 122 CA THR A 17 19.707 -6.953 -3.696 1.00 0.00 C
124
+ ATOM 123 C THR A 17 21.160 -6.840 -3.245 1.00 0.00 C
125
+ ATOM 124 CB THR A 17 18.951 -5.662 -3.332 1.00 0.00 C
126
+ ATOM 125 O THR A 17 22.057 -6.634 -4.065 1.00 0.00 O
127
+ ATOM 126 CG2 THR A 17 19.615 -4.440 -3.958 1.00 0.00 C
128
+ ATOM 127 OG1 THR A 17 17.603 -5.755 -3.806 1.00 0.00 O
129
+ ATOM 128 N ALA A 18 21.426 -7.029 -1.957 1.00 0.00 N
130
+ ATOM 129 CA ALA A 18 22.778 -6.977 -1.406 1.00 0.00 C
131
+ ATOM 130 C ALA A 18 23.667 -8.048 -2.033 1.00 0.00 C
132
+ ATOM 131 CB ALA A 18 22.742 -7.142 0.111 1.00 0.00 C
133
+ ATOM 132 O ALA A 18 24.807 -7.771 -2.415 1.00 0.00 O
134
+ ATOM 133 N GLU A 19 23.145 -9.236 -2.199 1.00 0.00 N
135
+ ATOM 134 CA GLU A 19 23.919 -10.342 -2.757 1.00 0.00 C
136
+ ATOM 135 C GLU A 19 24.242 -10.103 -4.229 1.00 0.00 C
137
+ ATOM 136 CB GLU A 19 23.165 -11.663 -2.592 1.00 0.00 C
138
+ ATOM 137 O GLU A 19 25.345 -10.412 -4.686 1.00 0.00 O
139
+ ATOM 138 CG GLU A 19 23.100 -12.160 -1.154 1.00 0.00 C
140
+ ATOM 139 CD GLU A 19 22.261 -13.417 -0.991 1.00 0.00 C
141
+ ATOM 140 OE1 GLU A 19 21.574 -13.817 -1.957 1.00 0.00 O
142
+ ATOM 141 OE2 GLU A 19 22.291 -14.007 0.112 1.00 0.00 O
143
+ ATOM 142 N THR A 20 23.255 -9.571 -4.943 1.00 0.00 N
144
+ ATOM 143 CA THR A 20 23.474 -9.245 -6.347 1.00 0.00 C
145
+ ATOM 144 C THR A 20 24.549 -8.173 -6.493 1.00 0.00 C
146
+ ATOM 145 CB THR A 20 22.174 -8.766 -7.019 1.00 0.00 C
147
+ ATOM 146 O THR A 20 25.454 -8.301 -7.321 1.00 0.00 O
148
+ ATOM 147 CG2 THR A 20 22.405 -8.428 -8.489 1.00 0.00 C
149
+ ATOM 148 OG1 THR A 20 21.187 -9.802 -6.928 1.00 0.00 O
150
+ ATOM 149 N ILE A 21 24.533 -7.161 -5.655 1.00 0.00 N
151
+ ATOM 150 CA ILE A 21 25.539 -6.105 -5.673 1.00 0.00 C
152
+ ATOM 151 C ILE A 21 26.902 -6.683 -5.295 1.00 0.00 C
153
+ ATOM 152 CB ILE A 21 25.162 -4.949 -4.719 1.00 0.00 C
154
+ ATOM 153 O ILE A 21 27.909 -6.386 -5.942 1.00 0.00 O
155
+ ATOM 154 CG1 ILE A 21 23.920 -4.215 -5.234 1.00 0.00 C
156
+ ATOM 155 CG2 ILE A 21 26.339 -3.984 -4.550 1.00 0.00 C
157
+ ATOM 156 CD1 ILE A 21 23.244 -3.335 -4.191 1.00 0.00 C
158
+ ATOM 157 N ALA A 22 26.931 -7.518 -4.261 1.00 0.00 N
159
+ ATOM 158 CA ALA A 22 28.176 -8.110 -3.780 1.00 0.00 C
160
+ ATOM 159 C ALA A 22 28.867 -8.906 -4.882 1.00 0.00 C
161
+ ATOM 160 CB ALA A 22 27.909 -9.002 -2.570 1.00 0.00 C
162
+ ATOM 161 O ALA A 22 30.085 -8.814 -5.054 1.00 0.00 O
163
+ ATOM 162 N ARG A 23 28.093 -9.642 -5.622 1.00 0.00 N
164
+ ATOM 163 CA ARG A 23 28.647 -10.439 -6.712 1.00 0.00 C
165
+ ATOM 164 C ARG A 23 29.249 -9.547 -7.792 1.00 0.00 C
166
+ ATOM 165 CB ARG A 23 27.571 -11.343 -7.318 1.00 0.00 C
167
+ ATOM 166 O ARG A 23 30.336 -9.826 -8.301 1.00 0.00 O
168
+ ATOM 167 CG ARG A 23 28.109 -12.354 -8.318 1.00 0.00 C
169
+ ATOM 168 CD ARG A 23 27.010 -13.270 -8.840 1.00 0.00 C
170
+ ATOM 169 NE ARG A 23 26.503 -14.153 -7.793 1.00 0.00 N
171
+ ATOM 170 NH1 ARG A 23 24.344 -14.225 -8.611 1.00 0.00 N
172
+ ATOM 171 NH2 ARG A 23 24.894 -15.387 -6.714 1.00 0.00 N
173
+ ATOM 172 CZ ARG A 23 25.249 -14.586 -7.709 1.00 0.00 C
174
+ ATOM 173 N GLU A 24 28.539 -8.549 -8.121 1.00 0.00 N
175
+ ATOM 174 CA GLU A 24 29.025 -7.636 -9.150 1.00 0.00 C
176
+ ATOM 175 C GLU A 24 30.318 -6.952 -8.715 1.00 0.00 C
177
+ ATOM 176 CB GLU A 24 27.962 -6.587 -9.485 1.00 0.00 C
178
+ ATOM 177 O GLU A 24 31.245 -6.800 -9.513 1.00 0.00 O
179
+ ATOM 178 CG GLU A 24 26.744 -7.153 -10.201 1.00 0.00 C
180
+ ATOM 179 CD GLU A 24 27.090 -7.888 -11.485 1.00 0.00 C
181
+ ATOM 180 OE1 GLU A 24 27.912 -7.374 -12.277 1.00 0.00 O
182
+ ATOM 181 OE2 GLU A 24 26.534 -8.988 -11.702 1.00 0.00 O
183
+ ATOM 182 N LEU A 25 30.393 -6.551 -7.460 1.00 0.00 N
184
+ ATOM 183 CA LEU A 25 31.603 -5.916 -6.948 1.00 0.00 C
185
+ ATOM 184 C LEU A 25 32.751 -6.915 -6.874 1.00 0.00 C
186
+ ATOM 185 CB LEU A 25 31.345 -5.313 -5.564 1.00 0.00 C
187
+ ATOM 186 O LEU A 25 33.887 -6.590 -7.231 1.00 0.00 O
188
+ ATOM 187 CG LEU A 25 30.463 -4.064 -5.522 1.00 0.00 C
189
+ ATOM 188 CD1 LEU A 25 30.234 -3.625 -4.079 1.00 0.00 C
190
+ ATOM 189 CD2 LEU A 25 31.092 -2.938 -6.335 1.00 0.00 C
191
+ ATOM 190 N ALA A 26 32.478 -8.085 -6.423 1.00 0.00 N
192
+ ATOM 191 CA ALA A 26 33.508 -9.118 -6.353 1.00 0.00 C
193
+ ATOM 192 C ALA A 26 34.074 -9.423 -7.736 1.00 0.00 C
194
+ ATOM 193 CB ALA A 26 32.946 -10.388 -5.719 1.00 0.00 C
195
+ ATOM 194 O ALA A 26 35.289 -9.560 -7.900 1.00 0.00 O
196
+ ATOM 195 N ASP A 27 33.203 -9.475 -8.707 1.00 0.00 N
197
+ ATOM 196 CA ASP A 27 33.617 -9.717 -10.085 1.00 0.00 C
198
+ ATOM 197 C ASP A 27 34.508 -8.588 -10.597 1.00 0.00 C
199
+ ATOM 198 CB ASP A 27 32.395 -9.874 -10.993 1.00 0.00 C
200
+ ATOM 199 O ASP A 27 35.309 -8.789 -11.513 1.00 0.00 O
201
+ ATOM 200 CG ASP A 27 31.683 -11.203 -10.804 1.00 0.00 C
202
+ ATOM 201 OD1 ASP A 27 32.226 -12.092 -10.114 1.00 0.00 O
203
+ ATOM 202 OD2 ASP A 27 30.572 -11.363 -11.354 1.00 0.00 O
204
+ ATOM 203 N ALA A 28 34.379 -7.498 -10.004 1.00 0.00 N
205
+ ATOM 204 CA ALA A 28 35.154 -6.334 -10.426 1.00 0.00 C
206
+ ATOM 205 C ALA A 28 36.441 -6.210 -9.617 1.00 0.00 C
207
+ ATOM 206 CB ALA A 28 34.320 -5.062 -10.290 1.00 0.00 C
208
+ ATOM 207 O ALA A 28 37.180 -5.233 -9.760 1.00 0.00 O
209
+ ATOM 208 N GLY A 29 36.704 -7.150 -8.629 1.00 0.00 N
210
+ ATOM 209 CA GLY A 29 37.993 -7.196 -7.958 1.00 0.00 C
211
+ ATOM 210 C GLY A 29 37.937 -6.709 -6.521 1.00 0.00 C
212
+ ATOM 211 O GLY A 29 38.964 -6.631 -5.846 1.00 0.00 O
213
+ ATOM 212 N TYR A 30 36.721 -6.315 -6.046 1.00 0.00 N
214
+ ATOM 213 CA TYR A 30 36.588 -5.925 -4.647 1.00 0.00 C
215
+ ATOM 214 C TYR A 30 36.631 -7.145 -3.735 1.00 0.00 C
216
+ ATOM 215 CB TYR A 30 35.285 -5.152 -4.424 1.00 0.00 C
217
+ ATOM 216 O TYR A 30 36.158 -8.222 -4.105 1.00 0.00 O
218
+ ATOM 217 CG TYR A 30 35.332 -3.726 -4.918 1.00 0.00 C
219
+ ATOM 218 CD1 TYR A 30 35.444 -2.663 -4.025 1.00 0.00 C
220
+ ATOM 219 CD2 TYR A 30 35.264 -3.441 -6.277 1.00 0.00 C
221
+ ATOM 220 CE1 TYR A 30 35.486 -1.347 -4.476 1.00 0.00 C
222
+ ATOM 221 CE2 TYR A 30 35.305 -2.129 -6.739 1.00 0.00 C
223
+ ATOM 222 OH TYR A 30 35.459 0.209 -6.284 1.00 0.00 O
224
+ ATOM 223 CZ TYR A 30 35.417 -1.091 -5.831 1.00 0.00 C
225
+ ATOM 224 N GLU A 31 37.237 -6.986 -2.624 1.00 0.00 N
226
+ ATOM 225 CA GLU A 31 36.955 -7.831 -1.468 1.00 0.00 C
227
+ ATOM 226 C GLU A 31 35.697 -7.369 -0.740 1.00 0.00 C
228
+ ATOM 227 CB GLU A 31 38.146 -7.840 -0.505 1.00 0.00 C
229
+ ATOM 228 O GLU A 31 35.686 -6.301 -0.124 1.00 0.00 O
230
+ ATOM 229 CG GLU A 31 37.991 -8.811 0.657 1.00 0.00 C
231
+ ATOM 230 CD GLU A 31 39.128 -8.730 1.662 1.00 0.00 C
232
+ ATOM 231 OE1 GLU A 31 40.221 -8.235 1.305 1.00 0.00 O
233
+ ATOM 232 OE2 GLU A 31 38.925 -9.166 2.817 1.00 0.00 O
234
+ ATOM 233 N VAL A 32 34.619 -8.193 -0.812 1.00 0.00 N
235
+ ATOM 234 CA VAL A 32 33.321 -7.738 -0.323 1.00 0.00 C
236
+ ATOM 235 C VAL A 32 32.998 -8.424 1.002 1.00 0.00 C
237
+ ATOM 236 CB VAL A 32 32.200 -8.008 -1.352 1.00 0.00 C
238
+ ATOM 237 O VAL A 32 33.056 -9.652 1.103 1.00 0.00 O
239
+ ATOM 238 CG1 VAL A 32 30.860 -7.487 -0.838 1.00 0.00 C
240
+ ATOM 239 CG2 VAL A 32 32.546 -7.370 -2.696 1.00 0.00 C
241
+ ATOM 240 N ASP A 33 32.769 -7.671 1.970 1.00 0.00 N
242
+ ATOM 241 CA ASP A 33 32.208 -8.082 3.254 1.00 0.00 C
243
+ ATOM 242 C ASP A 33 30.732 -7.703 3.355 1.00 0.00 C
244
+ ATOM 243 CB ASP A 33 32.992 -7.454 4.408 1.00 0.00 C
245
+ ATOM 244 O ASP A 33 30.392 -6.520 3.420 1.00 0.00 O
246
+ ATOM 245 CG ASP A 33 32.621 -8.033 5.761 1.00 0.00 C
247
+ ATOM 246 OD1 ASP A 33 31.618 -8.774 5.853 1.00 0.00 O
248
+ ATOM 247 OD2 ASP A 33 33.336 -7.744 6.745 1.00 0.00 O
249
+ ATOM 248 N SER A 34 29.831 -8.666 3.355 1.00 0.00 N
250
+ ATOM 249 CA SER A 34 28.389 -8.455 3.417 1.00 0.00 C
251
+ ATOM 250 C SER A 34 27.812 -8.960 4.735 1.00 0.00 C
252
+ ATOM 251 CB SER A 34 27.694 -9.152 2.246 1.00 0.00 C
253
+ ATOM 252 O SER A 34 28.067 -10.098 5.135 1.00 0.00 O
254
+ ATOM 253 OG SER A 34 26.305 -8.871 2.247 1.00 0.00 O
255
+ ATOM 254 N ARG A 35 27.085 -8.149 5.381 1.00 0.00 N
256
+ ATOM 255 CA ARG A 35 26.608 -8.471 6.723 1.00 0.00 C
257
+ ATOM 256 C ARG A 35 25.147 -8.073 6.896 1.00 0.00 C
258
+ ATOM 257 CB ARG A 35 27.469 -7.776 7.781 1.00 0.00 C
259
+ ATOM 258 O ARG A 35 24.693 -7.086 6.313 1.00 0.00 O
260
+ ATOM 259 CG ARG A 35 28.959 -8.039 7.631 1.00 0.00 C
261
+ ATOM 260 CD ARG A 35 29.765 -7.357 8.728 1.00 0.00 C
262
+ ATOM 261 NE ARG A 35 31.200 -7.435 8.471 1.00 0.00 N
263
+ ATOM 262 NH1 ARG A 35 31.815 -6.289 10.381 1.00 0.00 N
264
+ ATOM 263 NH2 ARG A 35 33.418 -7.054 8.932 1.00 0.00 N
265
+ ATOM 264 CZ ARG A 35 32.141 -6.926 9.261 1.00 0.00 C
266
+ ATOM 265 N ASP A 36 24.506 -8.853 7.708 1.00 0.00 N
267
+ ATOM 266 CA ASP A 36 23.190 -8.484 8.222 1.00 0.00 C
268
+ ATOM 267 C ASP A 36 23.307 -7.435 9.326 1.00 0.00 C
269
+ ATOM 268 CB ASP A 36 22.453 -9.719 8.748 1.00 0.00 C
270
+ ATOM 269 O ASP A 36 24.188 -7.525 10.183 1.00 0.00 O
271
+ ATOM 270 CG ASP A 36 20.981 -9.461 9.016 1.00 0.00 C
272
+ ATOM 271 OD1 ASP A 36 20.654 -8.750 9.991 1.00 0.00 O
273
+ ATOM 272 OD2 ASP A 36 20.141 -9.977 8.248 1.00 0.00 O
274
+ ATOM 273 N ALA A 37 22.348 -6.444 9.241 1.00 0.00 N
275
+ ATOM 274 CA ALA A 37 22.387 -5.341 10.198 1.00 0.00 C
276
+ ATOM 275 C ALA A 37 22.278 -5.854 11.631 1.00 0.00 C
277
+ ATOM 276 CB ALA A 37 21.269 -4.344 9.905 1.00 0.00 C
278
+ ATOM 277 O ALA A 37 22.795 -5.230 12.561 1.00 0.00 O
279
+ ATOM 278 N ALA A 38 21.636 -6.983 11.854 1.00 0.00 N
280
+ ATOM 279 CA ALA A 38 21.466 -7.544 13.192 1.00 0.00 C
281
+ ATOM 280 C ALA A 38 22.796 -8.038 13.753 1.00 0.00 C
282
+ ATOM 281 CB ALA A 38 20.447 -8.681 13.167 1.00 0.00 C
283
+ ATOM 282 O ALA A 38 22.914 -8.291 14.955 1.00 0.00 O
284
+ ATOM 283 N SER A 39 23.822 -8.174 12.894 1.00 0.00 N
285
+ ATOM 284 CA SER A 39 25.050 -8.837 13.320 1.00 0.00 C
286
+ ATOM 285 C SER A 39 26.203 -7.846 13.432 1.00 0.00 C
287
+ ATOM 286 CB SER A 39 25.421 -9.955 12.345 1.00 0.00 C
288
+ ATOM 287 O SER A 39 27.360 -8.246 13.575 1.00 0.00 O
289
+ ATOM 288 OG SER A 39 25.773 -9.424 11.080 1.00 0.00 O
290
+ ATOM 289 N VAL A 40 25.912 -6.556 13.338 1.00 0.00 N
291
+ ATOM 290 CA VAL A 40 27.011 -5.596 13.317 1.00 0.00 C
292
+ ATOM 291 C VAL A 40 26.923 -4.683 14.538 1.00 0.00 C
293
+ ATOM 292 CB VAL A 40 27.007 -4.755 12.022 1.00 0.00 C
294
+ ATOM 293 O VAL A 40 25.841 -4.486 15.097 1.00 0.00 O
295
+ ATOM 294 CG1 VAL A 40 27.172 -5.652 10.795 1.00 0.00 C
296
+ ATOM 295 CG2 VAL A 40 25.719 -3.939 11.920 1.00 0.00 C
297
+ ATOM 296 N GLU A 41 28.078 -4.230 14.952 1.00 0.00 N
298
+ ATOM 297 CA GLU A 41 28.224 -3.117 15.886 1.00 0.00 C
299
+ ATOM 298 C GLU A 41 28.715 -1.861 15.174 1.00 0.00 C
300
+ ATOM 299 CB GLU A 41 29.184 -3.490 17.019 1.00 0.00 C
301
+ ATOM 300 O GLU A 41 29.551 -1.939 14.272 1.00 0.00 O
302
+ ATOM 301 CG GLU A 41 28.715 -4.669 17.859 1.00 0.00 C
303
+ ATOM 302 CD GLU A 41 27.519 -4.342 18.738 1.00 0.00 C
304
+ ATOM 303 OE1 GLU A 41 27.460 -3.220 19.291 1.00 0.00 O
305
+ ATOM 304 OE2 GLU A 41 26.633 -5.215 18.876 1.00 0.00 O
306
+ ATOM 305 N ALA A 42 28.161 -0.749 15.579 1.00 0.00 N
307
+ ATOM 306 CA ALA A 42 28.384 0.500 14.854 1.00 0.00 C
308
+ ATOM 307 C ALA A 42 29.816 0.993 15.037 1.00 0.00 C
309
+ ATOM 308 CB ALA A 42 27.395 1.566 15.317 1.00 0.00 C
310
+ ATOM 309 O ALA A 42 30.388 1.608 14.134 1.00 0.00 O
311
+ ATOM 310 N GLY A 43 30.477 0.799 16.107 1.00 0.00 N
312
+ ATOM 311 CA GLY A 43 31.792 1.354 16.381 1.00 0.00 C
313
+ ATOM 312 C GLY A 43 32.806 1.050 15.294 1.00 0.00 C
314
+ ATOM 313 O GLY A 43 33.106 -0.115 15.026 1.00 0.00 O
315
+ ATOM 314 N GLY A 44 33.248 2.056 14.676 1.00 0.00 N
316
+ ATOM 315 CA GLY A 44 34.291 1.944 13.669 1.00 0.00 C
317
+ ATOM 316 C GLY A 44 33.920 1.018 12.526 1.00 0.00 C
318
+ ATOM 317 O GLY A 44 34.795 0.506 11.826 1.00 0.00 O
319
+ ATOM 318 N LEU A 45 32.734 0.792 12.255 1.00 0.00 N
320
+ ATOM 319 CA LEU A 45 32.243 -0.196 11.300 1.00 0.00 C
321
+ ATOM 320 C LEU A 45 32.740 0.114 9.892 1.00 0.00 C
322
+ ATOM 321 CB LEU A 45 30.712 -0.241 11.315 1.00 0.00 C
323
+ ATOM 322 O LEU A 45 33.023 -0.800 9.114 1.00 0.00 O
324
+ ATOM 323 CG LEU A 45 30.055 -1.244 10.366 1.00 0.00 C
325
+ ATOM 324 CD1 LEU A 45 30.461 -2.667 10.734 1.00 0.00 C
326
+ ATOM 325 CD2 LEU A 45 28.538 -1.091 10.394 1.00 0.00 C
327
+ ATOM 326 N PHE A 46 32.918 1.342 9.586 1.00 0.00 N
328
+ ATOM 327 CA PHE A 46 33.271 1.732 8.226 1.00 0.00 C
329
+ ATOM 328 C PHE A 46 34.783 1.716 8.035 1.00 0.00 C
330
+ ATOM 329 CB PHE A 46 32.716 3.122 7.903 1.00 0.00 C
331
+ ATOM 330 O PHE A 46 35.271 1.799 6.905 1.00 0.00 O
332
+ ATOM 331 CG PHE A 46 31.219 3.158 7.756 1.00 0.00 C
333
+ ATOM 332 CD1 PHE A 46 30.449 2.041 8.058 1.00 0.00 C
334
+ ATOM 333 CD2 PHE A 46 30.580 4.310 7.315 1.00 0.00 C
335
+ ATOM 334 CE1 PHE A 46 29.063 2.072 7.923 1.00 0.00 C
336
+ ATOM 335 CE2 PHE A 46 29.195 4.348 7.177 1.00 0.00 C
337
+ ATOM 336 CZ PHE A 46 28.439 3.228 7.480 1.00 0.00 C
338
+ ATOM 337 N GLU A 47 35.520 1.674 9.113 1.00 0.00 N
339
+ ATOM 338 CA GLU A 47 36.974 1.788 9.070 1.00 0.00 C
340
+ ATOM 339 C GLU A 47 37.597 0.618 8.313 1.00 0.00 C
341
+ ATOM 340 CB GLU A 47 37.550 1.864 10.486 1.00 0.00 C
342
+ ATOM 341 O GLU A 47 37.209 -0.535 8.514 1.00 0.00 O
343
+ ATOM 342 CG GLU A 47 37.121 3.103 11.259 1.00 0.00 C
344
+ ATOM 343 CD GLU A 47 37.697 3.164 12.665 1.00 0.00 C
345
+ ATOM 344 OE1 GLU A 47 38.562 2.323 13.002 1.00 0.00 O
346
+ ATOM 345 OE2 GLU A 47 37.281 4.058 13.434 1.00 0.00 O
347
+ ATOM 346 N GLY A 48 38.528 0.996 7.379 1.00 0.00 N
348
+ ATOM 347 CA GLY A 48 39.264 -0.017 6.640 1.00 0.00 C
349
+ ATOM 348 C GLY A 48 38.617 -0.377 5.316 1.00 0.00 C
350
+ ATOM 349 O GLY A 48 39.163 -1.170 4.547 1.00 0.00 O
351
+ ATOM 350 N PHE A 49 37.423 0.207 5.093 1.00 0.00 N
352
+ ATOM 351 CA PHE A 49 36.747 -0.068 3.831 1.00 0.00 C
353
+ ATOM 352 C PHE A 49 36.850 1.127 2.890 1.00 0.00 C
354
+ ATOM 353 CB PHE A 49 35.276 -0.420 4.073 1.00 0.00 C
355
+ ATOM 354 O PHE A 49 36.767 2.277 3.326 1.00 0.00 O
356
+ ATOM 355 CG PHE A 49 35.076 -1.706 4.829 1.00 0.00 C
357
+ ATOM 356 CD1 PHE A 49 35.164 -2.931 4.179 1.00 0.00 C
358
+ ATOM 357 CD2 PHE A 49 34.801 -1.689 6.190 1.00 0.00 C
359
+ ATOM 358 CE1 PHE A 49 34.979 -4.123 4.877 1.00 0.00 C
360
+ ATOM 359 CE2 PHE A 49 34.616 -2.876 6.894 1.00 0.00 C
361
+ ATOM 360 CZ PHE A 49 34.704 -4.092 6.235 1.00 0.00 C
362
+ ATOM 361 N ASP A 50 36.979 0.866 1.561 1.00 0.00 N
363
+ ATOM 362 CA ASP A 50 37.048 1.879 0.513 1.00 0.00 C
364
+ ATOM 363 C ASP A 50 35.651 2.327 0.090 1.00 0.00 C
365
+ ATOM 364 CB ASP A 50 37.820 1.349 -0.697 1.00 0.00 C
366
+ ATOM 365 O ASP A 50 35.472 3.451 -0.385 1.00 0.00 O
367
+ ATOM 366 CG ASP A 50 39.234 0.912 -0.354 1.00 0.00 C
368
+ ATOM 367 OD1 ASP A 50 40.044 1.757 0.081 1.00 0.00 O
369
+ ATOM 368 OD2 ASP A 50 39.540 -0.288 -0.525 1.00 0.00 O
370
+ ATOM 369 N LEU A 51 34.706 1.478 0.227 1.00 0.00 N
371
+ ATOM 370 CA LEU A 51 33.314 1.673 -0.169 1.00 0.00 C
372
+ ATOM 371 C LEU A 51 32.369 1.007 0.825 1.00 0.00 C
373
+ ATOM 372 CB LEU A 51 33.074 1.115 -1.574 1.00 0.00 C
374
+ ATOM 373 O LEU A 51 32.601 -0.130 1.243 1.00 0.00 O
375
+ ATOM 374 CG LEU A 51 31.628 1.139 -2.074 1.00 0.00 C
376
+ ATOM 375 CD1 LEU A 51 31.125 2.575 -2.174 1.00 0.00 C
377
+ ATOM 376 CD2 LEU A 51 31.517 0.432 -3.420 1.00 0.00 C
378
+ ATOM 377 N VAL A 52 31.338 1.762 1.191 1.00 0.00 N
379
+ ATOM 378 CA VAL A 52 30.327 1.236 2.103 1.00 0.00 C
380
+ ATOM 379 C VAL A 52 28.942 1.383 1.479 1.00 0.00 C
381
+ ATOM 380 CB VAL A 52 30.373 1.951 3.472 1.00 0.00 C
382
+ ATOM 381 O VAL A 52 28.569 2.467 1.025 1.00 0.00 O
383
+ ATOM 382 CG1 VAL A 52 29.288 1.409 4.401 1.00 0.00 C
384
+ ATOM 383 CG2 VAL A 52 31.753 1.795 4.109 1.00 0.00 C
385
+ ATOM 384 N LEU A 53 28.188 0.310 1.448 1.00 0.00 N
386
+ ATOM 385 CA LEU A 53 26.822 0.281 0.939 1.00 0.00 C
387
+ ATOM 386 C LEU A 53 25.843 -0.133 2.032 1.00 0.00 C
388
+ ATOM 387 CB LEU A 53 26.713 -0.679 -0.250 1.00 0.00 C
389
+ ATOM 388 O LEU A 53 26.033 -1.162 2.685 1.00 0.00 O
390
+ ATOM 389 CG LEU A 53 27.733 -0.486 -1.373 1.00 0.00 C
391
+ ATOM 390 CD1 LEU A 53 27.613 -1.610 -2.396 1.00 0.00 C
392
+ ATOM 391 CD2 LEU A 53 27.545 0.873 -2.038 1.00 0.00 C
393
+ ATOM 392 N LEU A 54 24.833 0.655 2.183 1.00 0.00 N
394
+ ATOM 393 CA LEU A 54 23.817 0.368 3.189 1.00 0.00 C
395
+ ATOM 394 C LEU A 54 22.459 0.126 2.538 1.00 0.00 C
396
+ ATOM 395 CB LEU A 54 23.715 1.519 4.194 1.00 0.00 C
397
+ ATOM 396 O LEU A 54 21.986 0.953 1.754 1.00 0.00 O
398
+ ATOM 397 CG LEU A 54 24.989 1.853 4.971 1.00 0.00 C
399
+ ATOM 398 CD1 LEU A 54 24.721 2.974 5.970 1.00 0.00 C
400
+ ATOM 399 CD2 LEU A 54 25.523 0.614 5.681 1.00 0.00 C
401
+ ATOM 400 N GLY A 55 21.864 -0.976 2.871 1.00 0.00 N
402
+ ATOM 401 CA GLY A 55 20.564 -1.354 2.339 1.00 0.00 C
403
+ ATOM 402 C GLY A 55 19.507 -1.525 3.413 1.00 0.00 C
404
+ ATOM 403 O GLY A 55 19.737 -2.205 4.415 1.00 0.00 O
405
+ ATOM 404 N CYS A 56 18.366 -0.978 3.191 1.00 0.00 N
406
+ ATOM 405 CA CYS A 56 17.306 -1.112 4.185 1.00 0.00 C
407
+ ATOM 406 C CYS A 56 15.931 -1.054 3.528 1.00 0.00 C
408
+ ATOM 407 CB CYS A 56 17.422 -0.016 5.243 1.00 0.00 C
409
+ ATOM 408 O CYS A 56 15.625 -0.104 2.804 1.00 0.00 O
410
+ ATOM 409 SG CYS A 56 16.260 -0.202 6.615 1.00 0.00 S
411
+ ATOM 410 N SER A 57 15.107 -2.015 3.764 1.00 0.00 N
412
+ ATOM 411 CA SER A 57 13.730 -1.945 3.288 1.00 0.00 C
413
+ ATOM 412 C SER A 57 12.924 -0.917 4.076 1.00 0.00 C
414
+ ATOM 413 CB SER A 57 13.058 -3.315 3.386 1.00 0.00 C
415
+ ATOM 414 O SER A 57 13.255 -0.608 5.222 1.00 0.00 O
416
+ ATOM 415 OG SER A 57 13.148 -3.826 4.704 1.00 0.00 O
417
+ ATOM 416 N THR A 58 11.952 -0.370 3.419 1.00 0.00 N
418
+ ATOM 417 CA THR A 58 11.066 0.605 4.044 1.00 0.00 C
419
+ ATOM 418 C THR A 58 9.748 -0.047 4.456 1.00 0.00 C
420
+ ATOM 419 CB THR A 58 10.784 1.789 3.100 1.00 0.00 C
421
+ ATOM 420 O THR A 58 9.142 -0.780 3.674 1.00 0.00 O
422
+ ATOM 421 CG2 THR A 58 9.880 2.821 3.768 1.00 0.00 C
423
+ ATOM 422 OG1 THR A 58 12.022 2.413 2.742 1.00 0.00 O
424
+ ATOM 423 N TRP A 59 9.517 0.221 5.582 1.00 0.00 N
425
+ ATOM 424 CA TRP A 59 8.236 -0.193 6.146 1.00 0.00 C
426
+ ATOM 425 C TRP A 59 7.439 1.013 6.629 1.00 0.00 C
427
+ ATOM 426 CB TRP A 59 8.449 -1.176 7.300 1.00 0.00 C
428
+ ATOM 427 O TRP A 59 7.911 2.151 6.549 1.00 0.00 O
429
+ ATOM 428 CG TRP A 59 9.090 -2.467 6.891 1.00 0.00 C
430
+ ATOM 429 CD1 TRP A 59 10.429 -2.731 6.802 1.00 0.00 C
431
+ ATOM 430 CD2 TRP A 59 8.418 -3.672 6.511 1.00 0.00 C
432
+ ATOM 431 CE2 TRP A 59 9.413 -4.626 6.204 1.00 0.00 C
433
+ ATOM 432 CE3 TRP A 59 7.069 -4.037 6.401 1.00 0.00 C
434
+ ATOM 433 NE1 TRP A 59 10.630 -4.027 6.388 1.00 0.00 N
435
+ ATOM 434 CH2 TRP A 59 7.773 -6.256 5.694 1.00 0.00 C
436
+ ATOM 435 CZ2 TRP A 59 9.100 -5.925 5.793 1.00 0.00 C
437
+ ATOM 436 CZ3 TRP A 59 6.761 -5.329 5.993 1.00 0.00 C
438
+ ATOM 437 N GLY A 60 6.226 0.794 7.014 1.00 0.00 N
439
+ ATOM 438 CA GLY A 60 5.415 1.804 7.675 1.00 0.00 C
440
+ ATOM 439 C GLY A 60 4.344 2.393 6.776 1.00 0.00 C
441
+ ATOM 440 O GLY A 60 4.553 2.546 5.571 1.00 0.00 O
442
+ ATOM 441 N ASP A 61 3.173 2.741 7.368 1.00 0.00 N
443
+ ATOM 442 CA ASP A 61 2.016 3.280 6.660 1.00 0.00 C
444
+ ATOM 443 C ASP A 61 1.927 4.795 6.828 1.00 0.00 C
445
+ ATOM 444 CB ASP A 61 0.727 2.620 7.154 1.00 0.00 C
446
+ ATOM 445 O ASP A 61 1.579 5.510 5.885 1.00 0.00 O
447
+ ATOM 446 CG ASP A 61 0.559 1.196 6.651 1.00 0.00 C
448
+ ATOM 447 OD1 ASP A 61 1.198 0.827 5.641 1.00 0.00 O
449
+ ATOM 448 OD2 ASP A 61 -0.219 0.438 7.267 1.00 0.00 O
450
+ ATOM 449 N ASP A 62 2.291 5.329 7.892 1.00 0.00 N
451
+ ATOM 450 CA ASP A 62 2.019 6.723 8.227 1.00 0.00 C
452
+ ATOM 451 C ASP A 62 3.309 7.538 8.281 1.00 0.00 C
453
+ ATOM 452 CB ASP A 62 1.279 6.819 9.563 1.00 0.00 C
454
+ ATOM 453 O ASP A 62 3.271 8.771 8.288 1.00 0.00 O
455
+ ATOM 454 CG ASP A 62 -0.138 6.280 9.497 1.00 0.00 C
456
+ ATOM 455 OD1 ASP A 62 -0.762 6.335 8.414 1.00 0.00 O
457
+ ATOM 456 OD2 ASP A 62 -0.638 5.799 10.536 1.00 0.00 O
458
+ ATOM 457 N SER A 63 4.440 6.800 8.417 1.00 0.00 N
459
+ ATOM 458 CA SER A 63 5.754 7.434 8.448 1.00 0.00 C
460
+ ATOM 459 C SER A 63 6.833 6.498 7.917 1.00 0.00 C
461
+ ATOM 460 CB SER A 63 6.105 7.873 9.871 1.00 0.00 C
462
+ ATOM 461 O SER A 63 6.589 5.304 7.729 1.00 0.00 O
463
+ ATOM 462 OG SER A 63 6.231 6.751 10.727 1.00 0.00 O
464
+ ATOM 463 N ILE A 64 7.890 7.021 7.661 1.00 0.00 N
465
+ ATOM 464 CA ILE A 64 9.028 6.210 7.242 1.00 0.00 C
466
+ ATOM 465 C ILE A 64 9.460 5.297 8.387 1.00 0.00 C
467
+ ATOM 466 CB ILE A 64 10.211 7.092 6.782 1.00 0.00 C
468
+ ATOM 467 O ILE A 64 9.754 5.769 9.488 1.00 0.00 O
469
+ ATOM 468 CG1 ILE A 64 9.809 7.935 5.567 1.00 0.00 C
470
+ ATOM 469 CG2 ILE A 64 11.437 6.229 6.469 1.00 0.00 C
471
+ ATOM 470 CD1 ILE A 64 10.798 9.040 5.225 1.00 0.00 C
472
+ ATOM 471 N GLU A 65 9.490 4.028 8.136 1.00 0.00 N
473
+ ATOM 472 CA GLU A 65 10.010 3.067 9.105 1.00 0.00 C
474
+ ATOM 473 C GLU A 65 11.120 2.216 8.495 1.00 0.00 C
475
+ ATOM 474 CB GLU A 65 8.885 2.169 9.628 1.00 0.00 C
476
+ ATOM 475 O GLU A 65 10.929 1.595 7.447 1.00 0.00 O
477
+ ATOM 476 CG GLU A 65 7.823 2.915 10.421 1.00 0.00 C
478
+ ATOM 477 CD GLU A 65 6.707 2.012 10.925 1.00 0.00 C
479
+ ATOM 478 OE1 GLU A 65 6.816 0.773 10.780 1.00 0.00 O
480
+ ATOM 479 OE2 GLU A 65 5.716 2.548 11.469 1.00 0.00 O
481
+ ATOM 480 N LEU A 66 12.168 2.224 9.181 1.00 0.00 N
482
+ ATOM 481 CA LEU A 66 13.282 1.353 8.819 1.00 0.00 C
483
+ ATOM 482 C LEU A 66 13.023 -0.078 9.277 1.00 0.00 C
484
+ ATOM 483 CB LEU A 66 14.586 1.870 9.432 1.00 0.00 C
485
+ ATOM 484 O LEU A 66 12.219 -0.309 10.183 1.00 0.00 O
486
+ ATOM 485 CG LEU A 66 15.190 3.119 8.787 1.00 0.00 C
487
+ ATOM 486 CD1 LEU A 66 14.563 4.376 9.379 1.00 0.00 C
488
+ ATOM 487 CD2 LEU A 66 16.704 3.134 8.967 1.00 0.00 C
489
+ ATOM 488 N GLN A 67 13.637 -1.065 8.543 1.00 0.00 N
490
+ ATOM 489 CA GLN A 67 13.626 -2.451 8.999 1.00 0.00 C
491
+ ATOM 490 C GLN A 67 14.209 -2.573 10.404 1.00 0.00 C
492
+ ATOM 491 CB GLN A 67 14.405 -3.342 8.029 1.00 0.00 C
493
+ ATOM 492 O GLN A 67 15.230 -1.956 10.714 1.00 0.00 O
494
+ ATOM 493 CG GLN A 67 14.180 -4.832 8.247 1.00 0.00 C
495
+ ATOM 494 CD GLN A 67 15.090 -5.413 9.314 1.00 0.00 C
496
+ ATOM 495 NE2 GLN A 67 14.644 -6.489 9.953 1.00 0.00 N
497
+ ATOM 496 OE1 GLN A 67 16.186 -4.899 9.561 1.00 0.00 O
498
+ ATOM 497 N ASP A 68 13.592 -3.375 11.260 1.00 0.00 N
499
+ ATOM 498 CA ASP A 68 13.842 -3.381 12.697 1.00 0.00 C
500
+ ATOM 499 C ASP A 68 15.316 -3.642 12.998 1.00 0.00 C
501
+ ATOM 500 CB ASP A 68 12.970 -4.430 13.390 1.00 0.00 C
502
+ ATOM 501 O ASP A 68 15.898 -3.005 13.879 1.00 0.00 O
503
+ ATOM 502 CG ASP A 68 11.527 -3.987 13.556 1.00 0.00 C
504
+ ATOM 503 OD1 ASP A 68 11.225 -2.795 13.330 1.00 0.00 O
505
+ ATOM 504 OD2 ASP A 68 10.684 -4.837 13.917 1.00 0.00 O
506
+ ATOM 505 N ASP A 69 15.903 -4.492 12.341 1.00 0.00 N
507
+ ATOM 506 CA ASP A 69 17.279 -4.875 12.642 1.00 0.00 C
508
+ ATOM 507 C ASP A 69 18.260 -3.793 12.199 1.00 0.00 C
509
+ ATOM 508 CB ASP A 69 17.624 -6.205 11.968 1.00 0.00 C
510
+ ATOM 509 O ASP A 69 19.438 -3.830 12.559 1.00 0.00 O
511
+ ATOM 510 CG ASP A 69 16.892 -7.387 12.579 1.00 0.00 C
512
+ ATOM 511 OD1 ASP A 69 16.504 -7.317 13.765 1.00 0.00 O
513
+ ATOM 512 OD2 ASP A 69 16.703 -8.399 11.869 1.00 0.00 O
514
+ ATOM 513 N PHE A 70 17.780 -2.885 11.376 1.00 0.00 N
515
+ ATOM 514 CA PHE A 70 18.664 -1.830 10.894 1.00 0.00 C
516
+ ATOM 515 C PHE A 70 18.653 -0.639 11.844 1.00 0.00 C
517
+ ATOM 516 CB PHE A 70 18.252 -1.383 9.488 1.00 0.00 C
518
+ ATOM 517 O PHE A 70 19.599 0.152 11.866 1.00 0.00 O
519
+ ATOM 518 CG PHE A 70 19.359 -0.719 8.713 1.00 0.00 C
520
+ ATOM 519 CD1 PHE A 70 19.624 0.635 8.875 1.00 0.00 C
521
+ ATOM 520 CD2 PHE A 70 20.135 -1.451 7.823 1.00 0.00 C
522
+ ATOM 521 CE1 PHE A 70 20.649 1.251 8.159 1.00 0.00 C
523
+ ATOM 522 CE2 PHE A 70 21.160 -0.842 7.105 1.00 0.00 C
524
+ ATOM 523 CZ PHE A 70 21.414 0.509 7.274 1.00 0.00 C
525
+ ATOM 524 N ILE A 71 17.671 -0.501 12.745 1.00 0.00 N
526
+ ATOM 525 CA ILE A 71 17.419 0.676 13.570 1.00 0.00 C
527
+ ATOM 526 C ILE A 71 18.604 0.918 14.501 1.00 0.00 C
528
+ ATOM 527 CB ILE A 71 16.116 0.524 14.387 1.00 0.00 C
529
+ ATOM 528 O ILE A 71 19.083 2.048 14.625 1.00 0.00 O
530
+ ATOM 529 CG1 ILE A 71 14.896 0.562 13.460 1.00 0.00 C
531
+ ATOM 530 CG2 ILE A 71 16.023 1.612 15.460 1.00 0.00 C
532
+ ATOM 531 CD1 ILE A 71 13.580 0.243 14.156 1.00 0.00 C
533
+ ATOM 532 N PRO A 72 19.142 -0.129 15.128 1.00 0.00 N
534
+ ATOM 533 CA PRO A 72 20.282 0.152 16.004 1.00 0.00 C
535
+ ATOM 534 C PRO A 72 21.466 0.758 15.254 1.00 0.00 C
536
+ ATOM 535 CB PRO A 72 20.640 -1.225 16.569 1.00 0.00 C
537
+ ATOM 536 O PRO A 72 22.124 1.668 15.765 1.00 0.00 O
538
+ ATOM 537 CG PRO A 72 19.353 -1.984 16.569 1.00 0.00 C
539
+ ATOM 538 CD PRO A 72 18.586 -1.623 15.329 1.00 0.00 C
540
+ ATOM 539 N LEU A 73 21.821 0.231 14.088 1.00 0.00 N
541
+ ATOM 540 CA LEU A 73 22.876 0.828 13.275 1.00 0.00 C
542
+ ATOM 541 C LEU A 73 22.520 2.260 12.890 1.00 0.00 C
543
+ ATOM 542 CB LEU A 73 23.119 -0.007 12.016 1.00 0.00 C
544
+ ATOM 543 O LEU A 73 23.346 3.165 13.018 1.00 0.00 O
545
+ ATOM 544 CG LEU A 73 24.138 0.550 11.019 1.00 0.00 C
546
+ ATOM 545 CD1 LEU A 73 25.509 0.671 11.676 1.00 0.00 C
547
+ ATOM 546 CD2 LEU A 73 24.210 -0.333 9.779 1.00 0.00 C
548
+ ATOM 547 N PHE A 74 21.288 2.515 12.448 1.00 0.00 N
549
+ ATOM 548 CA PHE A 74 20.856 3.854 12.064 1.00 0.00 C
550
+ ATOM 549 C PHE A 74 21.033 4.832 13.219 1.00 0.00 C
551
+ ATOM 550 CB PHE A 74 19.393 3.837 11.608 1.00 0.00 C
552
+ ATOM 551 O PHE A 74 21.561 5.931 13.035 1.00 0.00 O
553
+ ATOM 552 CG PHE A 74 18.857 5.195 11.243 1.00 0.00 C
554
+ ATOM 553 CD1 PHE A 74 19.119 5.750 9.997 1.00 0.00 C
555
+ ATOM 554 CD2 PHE A 74 18.089 5.917 12.148 1.00 0.00 C
556
+ ATOM 555 CE1 PHE A 74 18.623 7.005 9.655 1.00 0.00 C
557
+ ATOM 556 CE2 PHE A 74 17.590 7.173 11.815 1.00 0.00 C
558
+ ATOM 557 CZ PHE A 74 17.859 7.717 10.568 1.00 0.00 C
559
+ ATOM 558 N ASP A 75 20.680 4.398 14.419 1.00 0.00 N
560
+ ATOM 559 CA ASP A 75 20.715 5.247 15.606 1.00 0.00 C
561
+ ATOM 560 C ASP A 75 22.153 5.550 16.021 1.00 0.00 C
562
+ ATOM 561 CB ASP A 75 19.963 4.584 16.762 1.00 0.00 C
563
+ ATOM 562 O ASP A 75 22.404 6.507 16.758 1.00 0.00 O
564
+ ATOM 563 CG ASP A 75 18.457 4.593 16.570 1.00 0.00 C
565
+ ATOM 564 OD1 ASP A 75 17.957 5.337 15.699 1.00 0.00 O
566
+ ATOM 565 OD2 ASP A 75 17.763 3.851 17.300 1.00 0.00 O
567
+ ATOM 566 N SER A 76 23.049 4.776 15.515 1.00 0.00 N
568
+ ATOM 567 CA SER A 76 24.426 4.913 15.976 1.00 0.00 C
569
+ ATOM 568 C SER A 76 25.378 5.164 14.810 1.00 0.00 C
570
+ ATOM 569 CB SER A 76 24.862 3.662 16.740 1.00 0.00 C
571
+ ATOM 570 O SER A 76 26.572 4.872 14.903 1.00 0.00 O
572
+ ATOM 571 OG SER A 76 24.060 3.471 17.893 1.00 0.00 O
573
+ ATOM 572 N LEU A 77 24.873 5.623 13.716 1.00 0.00 N
574
+ ATOM 573 CA LEU A 77 25.708 5.827 12.536 1.00 0.00 C
575
+ ATOM 574 C LEU A 77 26.873 6.760 12.849 1.00 0.00 C
576
+ ATOM 575 CB LEU A 77 24.878 6.398 11.384 1.00 0.00 C
577
+ ATOM 576 O LEU A 77 27.938 6.659 12.235 1.00 0.00 O
578
+ ATOM 577 CG LEU A 77 24.099 5.385 10.543 1.00 0.00 C
579
+ ATOM 578 CD1 LEU A 77 23.209 6.106 9.535 1.00 0.00 C
580
+ ATOM 579 CD2 LEU A 77 25.055 4.432 9.833 1.00 0.00 C
581
+ ATOM 580 N GLU A 78 26.732 7.660 13.790 1.00 0.00 N
582
+ ATOM 581 CA GLU A 78 27.785 8.601 14.160 1.00 0.00 C
583
+ ATOM 582 C GLU A 78 28.997 7.875 14.736 1.00 0.00 C
584
+ ATOM 583 CB GLU A 78 27.258 9.628 15.167 1.00 0.00 C
585
+ ATOM 584 O GLU A 78 30.093 8.438 14.799 1.00 0.00 O
586
+ ATOM 585 CG GLU A 78 26.830 9.022 16.496 1.00 0.00 C
587
+ ATOM 586 CD GLU A 78 25.379 8.567 16.507 1.00 0.00 C
588
+ ATOM 587 OE1 GLU A 78 24.782 8.414 15.418 1.00 0.00 O
589
+ ATOM 588 OE2 GLU A 78 24.836 8.363 17.616 1.00 0.00 O
590
+ ATOM 589 N GLU A 79 28.866 6.618 15.119 1.00 0.00 N
591
+ ATOM 590 CA GLU A 79 29.941 5.839 15.724 1.00 0.00 C
592
+ ATOM 591 C GLU A 79 30.701 5.036 14.671 1.00 0.00 C
593
+ ATOM 592 CB GLU A 79 29.388 4.901 16.800 1.00 0.00 C
594
+ ATOM 593 O GLU A 79 31.706 4.392 14.980 1.00 0.00 O
595
+ ATOM 594 CG GLU A 79 28.698 5.624 17.948 1.00 0.00 C
596
+ ATOM 595 CD GLU A 79 28.031 4.680 18.936 1.00 0.00 C
597
+ ATOM 596 OE1 GLU A 79 28.279 3.455 18.868 1.00 0.00 O
598
+ ATOM 597 OE2 GLU A 79 27.253 5.170 19.785 1.00 0.00 O
599
+ ATOM 598 N THR A 80 30.309 5.050 13.408 1.00 0.00 N
600
+ ATOM 599 CA THR A 80 30.772 4.087 12.416 1.00 0.00 C
601
+ ATOM 600 C THR A 80 32.096 4.536 11.804 1.00 0.00 C
602
+ ATOM 601 CB THR A 80 29.729 3.888 11.301 1.00 0.00 C
603
+ ATOM 602 O THR A 80 32.786 3.746 11.156 1.00 0.00 O
604
+ ATOM 603 CG2 THR A 80 28.435 3.304 11.857 1.00 0.00 C
605
+ ATOM 604 OG1 THR A 80 29.446 5.153 10.689 1.00 0.00 O
606
+ ATOM 605 N GLY A 81 32.453 5.868 11.949 1.00 0.00 N
607
+ ATOM 606 CA GLY A 81 33.555 6.444 11.194 1.00 0.00 C
608
+ ATOM 607 C GLY A 81 33.159 6.868 9.792 1.00 0.00 C
609
+ ATOM 608 O GLY A 81 33.943 6.726 8.851 1.00 0.00 O
610
+ ATOM 609 N ALA A 82 31.981 7.362 9.623 1.00 0.00 N
611
+ ATOM 610 CA ALA A 82 31.394 7.679 8.323 1.00 0.00 C
612
+ ATOM 611 C ALA A 82 32.077 8.890 7.694 1.00 0.00 C
613
+ ATOM 612 CB ALA A 82 29.895 7.930 8.462 1.00 0.00 C
614
+ ATOM 613 O ALA A 82 32.063 9.054 6.472 1.00 0.00 O
615
+ ATOM 614 N GLN A 83 32.611 9.780 8.392 1.00 0.00 N
616
+ ATOM 615 CA GLN A 83 33.173 11.016 7.856 1.00 0.00 C
617
+ ATOM 616 C GLN A 83 34.183 10.727 6.750 1.00 0.00 C
618
+ ATOM 617 CB GLN A 83 33.832 11.833 8.969 1.00 0.00 C
619
+ ATOM 618 O GLN A 83 35.127 9.959 6.949 1.00 0.00 O
620
+ ATOM 619 CG GLN A 83 34.335 13.196 8.514 1.00 0.00 C
621
+ ATOM 620 CD GLN A 83 34.777 14.073 9.671 1.00 0.00 C
622
+ ATOM 621 NE2 GLN A 83 35.045 15.342 9.383 1.00 0.00 N
623
+ ATOM 622 OE1 GLN A 83 34.878 13.614 10.812 1.00 0.00 O
624
+ ATOM 623 N GLY A 84 33.951 11.354 5.578 1.00 0.00 N
625
+ ATOM 624 CA GLY A 84 34.883 11.256 4.465 1.00 0.00 C
626
+ ATOM 625 C GLY A 84 34.802 9.928 3.736 1.00 0.00 C
627
+ ATOM 626 O GLY A 84 35.500 9.717 2.742 1.00 0.00 O
628
+ ATOM 627 N ARG A 85 33.972 9.036 4.230 1.00 0.00 N
629
+ ATOM 628 CA ARG A 85 33.858 7.730 3.589 1.00 0.00 C
630
+ ATOM 629 C ARG A 85 32.949 7.798 2.366 1.00 0.00 C
631
+ ATOM 630 CB ARG A 85 33.327 6.691 4.580 1.00 0.00 C
632
+ ATOM 631 O ARG A 85 31.998 8.582 2.335 1.00 0.00 O
633
+ ATOM 632 CG ARG A 85 34.250 6.438 5.761 1.00 0.00 C
634
+ ATOM 633 CD ARG A 85 35.579 5.843 5.320 1.00 0.00 C
635
+ ATOM 634 NE ARG A 85 36.437 5.533 6.460 1.00 0.00 N
636
+ ATOM 635 NH1 ARG A 85 38.193 4.735 5.190 1.00 0.00 N
637
+ ATOM 636 NH2 ARG A 85 38.351 4.772 7.475 1.00 0.00 N
638
+ ATOM 637 CZ ARG A 85 37.659 5.014 6.372 1.00 0.00 C
639
+ ATOM 638 N LYS A 86 33.241 7.003 1.394 1.00 0.00 N
640
+ ATOM 639 CA LYS A 86 32.403 6.838 0.210 1.00 0.00 C
641
+ ATOM 640 C LYS A 86 31.275 5.843 0.470 1.00 0.00 C
642
+ ATOM 641 CB LYS A 86 33.244 6.377 -0.981 1.00 0.00 C
643
+ ATOM 642 O LYS A 86 31.528 4.675 0.771 1.00 0.00 O
644
+ ATOM 643 CG LYS A 86 34.270 7.400 -1.447 1.00 0.00 C
645
+ ATOM 644 CD LYS A 86 35.079 6.882 -2.630 1.00 0.00 C
646
+ ATOM 645 CE LYS A 86 36.108 7.904 -3.094 1.00 0.00 C
647
+ ATOM 646 NZ LYS A 86 36.946 7.377 -4.213 1.00 0.00 N
648
+ ATOM 647 N VAL A 87 30.071 6.346 0.293 1.00 0.00 N
649
+ ATOM 648 CA VAL A 87 28.927 5.526 0.682 1.00 0.00 C
650
+ ATOM 649 C VAL A 87 27.850 5.596 -0.398 1.00 0.00 C
651
+ ATOM 650 CB VAL A 87 28.348 5.973 2.043 1.00 0.00 C
652
+ ATOM 651 O VAL A 87 27.758 6.585 -1.129 1.00 0.00 O
653
+ ATOM 652 CG1 VAL A 87 29.418 5.914 3.132 1.00 0.00 C
654
+ ATOM 653 CG2 VAL A 87 27.764 7.380 1.938 1.00 0.00 C
655
+ ATOM 654 N ALA A 88 27.064 4.612 -0.547 1.00 0.00 N
656
+ ATOM 655 CA ALA A 88 25.829 4.571 -1.325 1.00 0.00 C
657
+ ATOM 656 C ALA A 88 24.763 3.739 -0.617 1.00 0.00 C
658
+ ATOM 657 CB ALA A 88 26.098 4.010 -2.719 1.00 0.00 C
659
+ ATOM 658 O ALA A 88 25.082 2.890 0.219 1.00 0.00 O
660
+ ATOM 659 N CYS A 89 23.530 3.984 -0.918 1.00 0.00 N
661
+ ATOM 660 CA CYS A 89 22.430 3.327 -0.221 1.00 0.00 C
662
+ ATOM 661 C CYS A 89 21.484 2.653 -1.208 1.00 0.00 C
663
+ ATOM 662 CB CYS A 89 21.658 4.334 0.632 1.00 0.00 C
664
+ ATOM 663 O CYS A 89 21.395 3.062 -2.366 1.00 0.00 O
665
+ ATOM 664 SG CYS A 89 22.668 5.147 1.890 1.00 0.00 S
666
+ ATOM 665 N PHE A 90 20.818 1.649 -0.780 1.00 0.00 N
667
+ ATOM 666 CA PHE A 90 19.791 0.979 -1.570 1.00 0.00 C
668
+ ATOM 667 C PHE A 90 18.671 0.463 -0.676 1.00 0.00 C
669
+ ATOM 668 CB PHE A 90 20.396 -0.176 -2.373 1.00 0.00 C
670
+ ATOM 669 O PHE A 90 18.861 0.291 0.530 1.00 0.00 O
671
+ ATOM 670 CG PHE A 90 20.988 -1.265 -1.518 1.00 0.00 C
672
+ ATOM 671 CD1 PHE A 90 22.308 -1.192 -1.091 1.00 0.00 C
673
+ ATOM 672 CD2 PHE A 90 20.223 -2.362 -1.142 1.00 0.00 C
674
+ ATOM 673 CE1 PHE A 90 22.859 -2.198 -0.300 1.00 0.00 C
675
+ ATOM 674 CE2 PHE A 90 20.766 -3.371 -0.352 1.00 0.00 C
676
+ ATOM 675 CZ PHE A 90 22.083 -3.288 0.067 1.00 0.00 C
677
+ ATOM 676 N GLY A 91 17.486 0.268 -1.243 1.00 0.00 N
678
+ ATOM 677 CA GLY A 91 16.347 -0.218 -0.483 1.00 0.00 C
679
+ ATOM 678 C GLY A 91 15.259 -0.816 -1.355 1.00 0.00 C
680
+ ATOM 679 O GLY A 91 15.238 -0.598 -2.568 1.00 0.00 O
681
+ ATOM 680 N CYS A 92 14.459 -1.534 -0.749 1.00 0.00 N
682
+ ATOM 681 CA CYS A 92 13.270 -2.132 -1.347 1.00 0.00 C
683
+ ATOM 682 C CYS A 92 12.002 -1.593 -0.694 1.00 0.00 C
684
+ ATOM 683 CB CYS A 92 13.312 -3.654 -1.220 1.00 0.00 C
685
+ ATOM 684 O CYS A 92 11.981 -1.333 0.511 1.00 0.00 O
686
+ ATOM 685 SG CYS A 92 14.724 -4.414 -2.052 1.00 0.00 S
687
+ ATOM 686 N GLY A 93 11.052 -1.393 -1.466 1.00 0.00 N
688
+ ATOM 687 CA GLY A 93 9.759 -0.923 -0.996 1.00 0.00 C
689
+ ATOM 688 C GLY A 93 8.634 -1.190 -1.979 1.00 0.00 C
690
+ ATOM 689 O GLY A 93 8.814 -1.926 -2.951 1.00 0.00 O
691
+ ATOM 690 N GLU A 94 7.503 -0.797 -1.646 1.00 0.00 N
692
+ ATOM 691 CA GLU A 94 6.309 -0.860 -2.486 1.00 0.00 C
693
+ ATOM 692 C GLU A 94 5.781 0.537 -2.800 1.00 0.00 C
694
+ ATOM 693 CB GLU A 94 5.220 -1.695 -1.809 1.00 0.00 C
695
+ ATOM 694 O GLU A 94 5.495 1.317 -1.888 1.00 0.00 O
696
+ ATOM 695 CG GLU A 94 3.971 -1.883 -2.660 1.00 0.00 C
697
+ ATOM 696 CD GLU A 94 3.277 -3.214 -2.420 1.00 0.00 C
698
+ ATOM 697 OE1 GLU A 94 3.257 -3.688 -1.262 1.00 0.00 O
699
+ ATOM 698 OE2 GLU A 94 2.750 -3.788 -3.399 1.00 0.00 O
700
+ ATOM 699 N SER A 95 5.623 0.825 -4.072 1.00 0.00 N
701
+ ATOM 700 CA SER A 95 5.303 2.175 -4.522 1.00 0.00 C
702
+ ATOM 701 C SER A 95 3.866 2.548 -4.175 1.00 0.00 C
703
+ ATOM 702 CB SER A 95 5.521 2.304 -6.031 1.00 0.00 C
704
+ ATOM 703 O SER A 95 3.491 3.720 -4.237 1.00 0.00 O
705
+ ATOM 704 OG SER A 95 4.723 1.368 -6.736 1.00 0.00 O
706
+ ATOM 705 N SER A 96 3.112 1.636 -3.884 1.00 0.00 N
707
+ ATOM 706 CA SER A 96 1.751 1.939 -3.455 1.00 0.00 C
708
+ ATOM 707 C SER A 96 1.741 2.655 -2.108 1.00 0.00 C
709
+ ATOM 708 CB SER A 96 0.919 0.658 -3.367 1.00 0.00 C
710
+ ATOM 709 O SER A 96 0.739 3.262 -1.729 1.00 0.00 O
711
+ ATOM 710 OG SER A 96 1.455 -0.223 -2.395 1.00 0.00 O
712
+ ATOM 711 N TYR A 97 2.850 2.583 -1.387 1.00 0.00 N
713
+ ATOM 712 CA TYR A 97 2.973 3.267 -0.105 1.00 0.00 C
714
+ ATOM 713 C TYR A 97 3.561 4.661 -0.285 1.00 0.00 C
715
+ ATOM 714 CB TYR A 97 3.844 2.453 0.857 1.00 0.00 C
716
+ ATOM 715 O TYR A 97 4.409 4.877 -1.154 1.00 0.00 O
717
+ ATOM 716 CG TYR A 97 3.200 1.168 1.319 1.00 0.00 C
718
+ ATOM 717 CD1 TYR A 97 2.246 1.170 2.334 1.00 0.00 C
719
+ ATOM 718 CD2 TYR A 97 3.545 -0.050 0.743 1.00 0.00 C
720
+ ATOM 719 CE1 TYR A 97 1.652 -0.012 2.765 1.00 0.00 C
721
+ ATOM 720 CE2 TYR A 97 2.958 -1.238 1.166 1.00 0.00 C
722
+ ATOM 721 OH TYR A 97 1.428 -2.382 2.598 1.00 0.00 O
723
+ ATOM 722 CZ TYR A 97 2.013 -1.209 2.175 1.00 0.00 C
724
+ ATOM 723 N GLU A 98 3.083 5.538 0.495 1.00 0.00 N
725
+ ATOM 724 CA GLU A 98 3.445 6.948 0.394 1.00 0.00 C
726
+ ATOM 725 C GLU A 98 4.944 7.149 0.591 1.00 0.00 C
727
+ ATOM 726 CB GLU A 98 2.665 7.778 1.417 1.00 0.00 C
728
+ ATOM 727 O GLU A 98 5.549 8.016 -0.044 1.00 0.00 O
729
+ ATOM 728 CG GLU A 98 2.971 9.268 1.362 1.00 0.00 C
730
+ ATOM 729 CD GLU A 98 2.121 10.090 2.317 1.00 0.00 C
731
+ ATOM 730 OE1 GLU A 98 1.299 9.504 3.056 1.00 0.00 O
732
+ ATOM 731 OE2 GLU A 98 2.278 11.332 2.325 1.00 0.00 O
733
+ ATOM 732 N TYR A 99 5.581 6.424 1.379 1.00 0.00 N
734
+ ATOM 733 CA TYR A 99 6.985 6.640 1.709 1.00 0.00 C
735
+ ATOM 734 C TYR A 99 7.873 5.622 1.003 1.00 0.00 C
736
+ ATOM 735 CB TYR A 99 7.200 6.557 3.223 1.00 0.00 C
737
+ ATOM 736 O TYR A 99 8.851 5.137 1.577 1.00 0.00 O
738
+ ATOM 737 CG TYR A 99 6.374 7.546 4.008 1.00 0.00 C
739
+ ATOM 738 CD1 TYR A 99 6.697 8.901 4.017 1.00 0.00 C
740
+ ATOM 739 CD2 TYR A 99 5.270 7.129 4.743 1.00 0.00 C
741
+ ATOM 740 CE1 TYR A 99 5.940 9.817 4.741 1.00 0.00 C
742
+ ATOM 741 CE2 TYR A 99 4.505 8.035 5.470 1.00 0.00 C
743
+ ATOM 742 OH TYR A 99 4.094 10.277 6.181 1.00 0.00 O
744
+ ATOM 743 CZ TYR A 99 4.848 9.376 5.463 1.00 0.00 C
745
+ ATOM 744 N PHE A 100 7.599 5.369 -0.221 1.00 0.00 N
746
+ ATOM 745 CA PHE A 100 8.333 4.397 -1.023 1.00 0.00 C
747
+ ATOM 746 C PHE A 100 9.837 4.589 -0.862 1.00 0.00 C
748
+ ATOM 747 CB PHE A 100 7.944 4.513 -2.500 1.00 0.00 C
749
+ ATOM 748 O PHE A 100 10.376 5.635 -1.229 1.00 0.00 O
750
+ ATOM 749 CG PHE A 100 8.749 3.627 -3.411 1.00 0.00 C
751
+ ATOM 750 CD1 PHE A 100 8.687 2.245 -3.294 1.00 0.00 C
752
+ ATOM 751 CD2 PHE A 100 9.571 4.179 -4.386 1.00 0.00 C
753
+ ATOM 752 CE1 PHE A 100 9.432 1.423 -4.135 1.00 0.00 C
754
+ ATOM 753 CE2 PHE A 100 10.318 3.364 -5.232 1.00 0.00 C
755
+ ATOM 754 CZ PHE A 100 10.249 1.986 -5.105 1.00 0.00 C
756
+ ATOM 755 N CYS A 101 10.501 3.662 -0.250 1.00 0.00 N
757
+ ATOM 756 CA CYS A 101 11.939 3.600 -0.016 1.00 0.00 C
758
+ ATOM 757 C CYS A 101 12.424 4.837 0.731 1.00 0.00 C
759
+ ATOM 758 CB CYS A 101 12.692 3.464 -1.339 1.00 0.00 C
760
+ ATOM 759 O CYS A 101 13.548 5.296 0.515 1.00 0.00 O
761
+ ATOM 760 SG CYS A 101 12.503 1.847 -2.122 1.00 0.00 S
762
+ ATOM 761 N GLY A 102 11.560 5.332 1.615 1.00 0.00 N
763
+ ATOM 762 CA GLY A 102 11.892 6.456 2.477 1.00 0.00 C
764
+ ATOM 763 C GLY A 102 13.069 6.179 3.393 1.00 0.00 C
765
+ ATOM 764 O GLY A 102 13.733 7.108 3.857 1.00 0.00 O
766
+ ATOM 765 N ALA A 103 13.325 4.904 3.691 1.00 0.00 N
767
+ ATOM 766 CA ALA A 103 14.495 4.535 4.483 1.00 0.00 C
768
+ ATOM 767 C ALA A 103 15.785 4.966 3.790 1.00 0.00 C
769
+ ATOM 768 CB ALA A 103 14.512 3.030 4.740 1.00 0.00 C
770
+ ATOM 769 O ALA A 103 16.731 5.411 4.444 1.00 0.00 O
771
+ ATOM 770 N VAL A 104 15.851 4.836 2.444 1.00 0.00 N
772
+ ATOM 771 CA VAL A 104 17.023 5.253 1.679 1.00 0.00 C
773
+ ATOM 772 C VAL A 104 17.295 6.737 1.919 1.00 0.00 C
774
+ ATOM 773 CB VAL A 104 16.843 4.980 0.169 1.00 0.00 C
775
+ ATOM 774 O VAL A 104 18.424 7.125 2.227 1.00 0.00 O
776
+ ATOM 775 CG1 VAL A 104 18.002 5.574 -0.628 1.00 0.00 C
777
+ ATOM 776 CG2 VAL A 104 16.724 3.480 -0.090 1.00 0.00 C
778
+ ATOM 777 N ASP A 105 16.263 7.578 1.851 1.00 0.00 N
779
+ ATOM 778 CA ASP A 105 16.413 9.014 2.062 1.00 0.00 C
780
+ ATOM 779 C ASP A 105 16.892 9.314 3.480 1.00 0.00 C
781
+ ATOM 780 CB ASP A 105 15.092 9.736 1.789 1.00 0.00 C
782
+ ATOM 781 O ASP A 105 17.785 10.141 3.677 1.00 0.00 O
783
+ ATOM 782 CG ASP A 105 14.650 9.638 0.339 1.00 0.00 C
784
+ ATOM 783 OD1 ASP A 105 15.517 9.581 -0.559 1.00 0.00 O
785
+ ATOM 784 OD2 ASP A 105 13.424 9.620 0.093 1.00 0.00 O
786
+ ATOM 785 N ALA A 106 16.289 8.669 4.441 1.00 0.00 N
787
+ ATOM 786 CA ALA A 106 16.636 8.907 5.840 1.00 0.00 C
788
+ ATOM 787 C ALA A 106 18.097 8.561 6.110 1.00 0.00 C
789
+ ATOM 788 CB ALA A 106 15.722 8.101 6.760 1.00 0.00 C
790
+ ATOM 789 O ALA A 106 18.805 9.309 6.789 1.00 0.00 O
791
+ ATOM 790 N ILE A 107 18.557 7.443 5.574 1.00 0.00 N
792
+ ATOM 791 CA ILE A 107 19.931 6.995 5.780 1.00 0.00 C
793
+ ATOM 792 C ILE A 107 20.894 7.943 5.068 1.00 0.00 C
794
+ ATOM 793 CB ILE A 107 20.133 5.548 5.278 1.00 0.00 C
795
+ ATOM 794 O ILE A 107 21.898 8.366 5.646 1.00 0.00 O
796
+ ATOM 795 CG1 ILE A 107 19.266 4.576 6.087 1.00 0.00 C
797
+ ATOM 796 CG2 ILE A 107 21.611 5.153 5.351 1.00 0.00 C
798
+ ATOM 797 CD1 ILE A 107 19.079 3.217 5.427 1.00 0.00 C
799
+ ATOM 798 N GLU A 108 20.611 8.288 3.845 1.00 0.00 N
800
+ ATOM 799 CA GLU A 108 21.477 9.199 3.101 1.00 0.00 C
801
+ ATOM 800 C GLU A 108 21.591 10.548 3.804 1.00 0.00 C
802
+ ATOM 801 CB GLU A 108 20.955 9.391 1.674 1.00 0.00 C
803
+ ATOM 802 O GLU A 108 22.681 11.117 3.893 1.00 0.00 O
804
+ ATOM 803 CG GLU A 108 21.189 8.192 0.767 1.00 0.00 C
805
+ ATOM 804 CD GLU A 108 20.791 8.445 -0.678 1.00 0.00 C
806
+ ATOM 805 OE1 GLU A 108 20.088 9.447 -0.947 1.00 0.00 O
807
+ ATOM 806 OE2 GLU A 108 21.182 7.636 -1.548 1.00 0.00 O
808
+ ATOM 807 N GLU A 109 20.433 11.081 4.250 1.00 0.00 N
809
+ ATOM 808 CA GLU A 109 20.452 12.359 4.954 1.00 0.00 C
810
+ ATOM 809 C GLU A 109 21.359 12.300 6.180 1.00 0.00 C
811
+ ATOM 810 CB GLU A 109 19.036 12.767 5.367 1.00 0.00 C
812
+ ATOM 811 O GLU A 109 22.169 13.201 6.405 1.00 0.00 O
813
+ ATOM 812 CG GLU A 109 18.960 14.128 6.044 1.00 0.00 C
814
+ ATOM 813 CD GLU A 109 17.548 14.517 6.452 1.00 0.00 C
815
+ ATOM 814 OE1 GLU A 109 16.600 13.754 6.161 1.00 0.00 O
816
+ ATOM 815 OE2 GLU A 109 17.390 15.596 7.067 1.00 0.00 O
817
+ ATOM 816 N LYS A 110 21.211 11.268 6.983 1.00 0.00 N
818
+ ATOM 817 CA LYS A 110 22.043 11.141 8.175 1.00 0.00 C
819
+ ATOM 818 C LYS A 110 23.517 11.005 7.805 1.00 0.00 C
820
+ ATOM 819 CB LYS A 110 21.600 9.941 9.014 1.00 0.00 C
821
+ ATOM 820 O LYS A 110 24.379 11.623 8.432 1.00 0.00 O
822
+ ATOM 821 CG LYS A 110 22.305 9.831 10.358 1.00 0.00 C
823
+ ATOM 822 CD LYS A 110 21.596 8.850 11.282 1.00 0.00 C
824
+ ATOM 823 CE LYS A 110 22.256 8.796 12.654 1.00 0.00 C
825
+ ATOM 824 NZ LYS A 110 21.502 7.916 13.597 1.00 0.00 N
826
+ ATOM 825 N LEU A 111 23.858 10.259 6.785 1.00 0.00 N
827
+ ATOM 826 CA LEU A 111 25.239 10.071 6.356 1.00 0.00 C
828
+ ATOM 827 C LEU A 111 25.833 11.382 5.850 1.00 0.00 C
829
+ ATOM 828 CB LEU A 111 25.321 9.004 5.261 1.00 0.00 C
830
+ ATOM 829 O LEU A 111 26.987 11.701 6.148 1.00 0.00 O
831
+ ATOM 830 CG LEU A 111 25.181 7.551 5.719 1.00 0.00 C
832
+ ATOM 831 CD1 LEU A 111 24.958 6.637 4.519 1.00 0.00 C
833
+ ATOM 832 CD2 LEU A 111 26.412 7.118 6.506 1.00 0.00 C
834
+ ATOM 833 N LYS A 112 25.087 12.150 5.095 1.00 0.00 N
835
+ ATOM 834 CA LYS A 112 25.549 13.453 4.626 1.00 0.00 C
836
+ ATOM 835 C LYS A 112 25.861 14.380 5.797 1.00 0.00 C
837
+ ATOM 836 CB LYS A 112 24.506 14.096 3.711 1.00 0.00 C
838
+ ATOM 837 O LYS A 112 26.884 15.067 5.796 1.00 0.00 O
839
+ ATOM 838 CG LYS A 112 24.440 13.483 2.321 1.00 0.00 C
840
+ ATOM 839 CD LYS A 112 23.338 14.118 1.482 1.00 0.00 C
841
+ ATOM 840 CE LYS A 112 23.184 13.419 0.138 1.00 0.00 C
842
+ ATOM 841 NZ LYS A 112 22.041 13.974 -0.648 1.00 0.00 N
843
+ ATOM 842 N ASN A 113 24.994 14.344 6.776 1.00 0.00 N
844
+ ATOM 843 CA ASN A 113 25.182 15.176 7.959 1.00 0.00 C
845
+ ATOM 844 C ASN A 113 26.417 14.756 8.751 1.00 0.00 C
846
+ ATOM 845 CB ASN A 113 23.938 15.131 8.850 1.00 0.00 C
847
+ ATOM 846 O ASN A 113 27.006 15.568 9.467 1.00 0.00 O
848
+ ATOM 847 CG ASN A 113 22.762 15.872 8.247 1.00 0.00 C
849
+ ATOM 848 ND2 ASN A 113 21.557 15.536 8.696 1.00 0.00 N
850
+ ATOM 849 OD1 ASN A 113 22.932 16.738 7.386 1.00 0.00 O
851
+ ATOM 850 N LEU A 114 26.838 13.520 8.551 1.00 0.00 N
852
+ ATOM 851 CA LEU A 114 28.007 12.996 9.250 1.00 0.00 C
853
+ ATOM 852 C LEU A 114 29.271 13.200 8.422 1.00 0.00 C
854
+ ATOM 853 CB LEU A 114 27.822 11.510 9.564 1.00 0.00 C
855
+ ATOM 854 O LEU A 114 30.366 12.830 8.851 1.00 0.00 O
856
+ ATOM 855 CG LEU A 114 26.752 11.163 10.600 1.00 0.00 C
857
+ ATOM 856 CD1 LEU A 114 26.550 9.653 10.668 1.00 0.00 C
858
+ ATOM 857 CD2 LEU A 114 27.133 11.718 11.969 1.00 0.00 C
859
+ ATOM 858 N GLY A 115 29.092 13.751 7.179 1.00 0.00 N
860
+ ATOM 859 CA GLY A 115 30.246 14.093 6.365 1.00 0.00 C
861
+ ATOM 860 C GLY A 115 30.648 12.989 5.406 1.00 0.00 C
862
+ ATOM 861 O GLY A 115 31.736 13.027 4.827 1.00 0.00 O
863
+ ATOM 862 N ALA A 116 29.807 11.988 5.267 1.00 0.00 N
864
+ ATOM 863 CA ALA A 116 30.084 10.955 4.273 1.00 0.00 C
865
+ ATOM 864 C ALA A 116 29.915 11.498 2.855 1.00 0.00 C
866
+ ATOM 865 CB ALA A 116 29.173 9.750 4.488 1.00 0.00 C
867
+ ATOM 866 O ALA A 116 29.206 12.484 2.643 1.00 0.00 O
868
+ ATOM 867 N GLU A 117 30.566 10.873 1.946 1.00 0.00 N
869
+ ATOM 868 CA GLU A 117 30.416 11.187 0.529 1.00 0.00 C
870
+ ATOM 869 C GLU A 117 29.473 10.203 -0.157 1.00 0.00 C
871
+ ATOM 870 CB GLU A 117 31.778 11.184 -0.169 1.00 0.00 C
872
+ ATOM 871 O GLU A 117 29.828 9.042 -0.375 1.00 0.00 O
873
+ ATOM 872 CG GLU A 117 31.724 11.621 -1.626 1.00 0.00 C
874
+ ATOM 873 CD GLU A 117 33.078 11.582 -2.316 1.00 0.00 C
875
+ ATOM 874 OE1 GLU A 117 34.107 11.413 -1.623 1.00 0.00 O
876
+ ATOM 875 OE2 GLU A 117 33.111 11.721 -3.558 1.00 0.00 O
877
+ ATOM 876 N ILE A 118 28.285 10.678 -0.483 1.00 0.00 N
878
+ ATOM 877 CA ILE A 118 27.346 9.859 -1.242 1.00 0.00 C
879
+ ATOM 878 C ILE A 118 27.794 9.774 -2.699 1.00 0.00 C
880
+ ATOM 879 CB ILE A 118 25.908 10.420 -1.155 1.00 0.00 C
881
+ ATOM 880 O ILE A 118 27.733 10.765 -3.432 1.00 0.00 O
882
+ ATOM 881 CG1 ILE A 118 25.519 10.666 0.307 1.00 0.00 C
883
+ ATOM 882 CG2 ILE A 118 24.917 9.471 -1.835 1.00 0.00 C
884
+ ATOM 883 CD1 ILE A 118 25.493 9.406 1.161 1.00 0.00 C
885
+ ATOM 884 N VAL A 119 28.161 8.550 -3.223 1.00 0.00 N
886
+ ATOM 885 CA VAL A 119 28.855 8.446 -4.503 1.00 0.00 C
887
+ ATOM 886 C VAL A 119 27.855 8.117 -5.609 1.00 0.00 C
888
+ ATOM 887 CB VAL A 119 29.971 7.379 -4.459 1.00 0.00 C
889
+ ATOM 888 O VAL A 119 28.199 8.145 -6.793 1.00 0.00 O
890
+ ATOM 889 CG1 VAL A 119 31.071 7.788 -3.481 1.00 0.00 C
891
+ ATOM 890 CG2 VAL A 119 29.393 6.018 -4.078 1.00 0.00 C
892
+ ATOM 891 N GLN A 120 26.651 7.804 -5.287 1.00 0.00 N
893
+ ATOM 892 CA GLN A 120 25.587 7.471 -6.228 1.00 0.00 C
894
+ ATOM 893 C GLN A 120 24.212 7.662 -5.596 1.00 0.00 C
895
+ ATOM 894 CB GLN A 120 25.741 6.033 -6.727 1.00 0.00 C
896
+ ATOM 895 O GLN A 120 24.033 7.412 -4.401 1.00 0.00 O
897
+ ATOM 896 CG GLN A 120 24.726 5.639 -7.790 1.00 0.00 C
898
+ ATOM 897 CD GLN A 120 24.879 6.436 -9.072 1.00 0.00 C
899
+ ATOM 898 NE2 GLN A 120 24.226 5.980 -10.136 1.00 0.00 N
900
+ ATOM 899 OE1 GLN A 120 25.577 7.454 -9.106 1.00 0.00 O
901
+ ATOM 900 N ASP A 121 23.277 8.181 -6.405 1.00 0.00 N
902
+ ATOM 901 CA ASP A 121 21.890 8.248 -5.954 1.00 0.00 C
903
+ ATOM 902 C ASP A 121 21.390 6.874 -5.511 1.00 0.00 C
904
+ ATOM 903 CB ASP A 121 20.992 8.802 -7.062 1.00 0.00 C
905
+ ATOM 904 O ASP A 121 21.687 5.864 -6.152 1.00 0.00 O
906
+ ATOM 905 CG ASP A 121 21.199 10.286 -7.305 1.00 0.00 C
907
+ ATOM 906 OD1 ASP A 121 21.841 10.958 -6.468 1.00 0.00 O
908
+ ATOM 907 OD2 ASP A 121 20.713 10.790 -8.341 1.00 0.00 O
909
+ ATOM 908 N GLY A 122 20.694 6.859 -4.384 1.00 0.00 N
910
+ ATOM 909 CA GLY A 122 20.244 5.614 -3.782 1.00 0.00 C
911
+ ATOM 910 C GLY A 122 19.388 4.776 -4.713 1.00 0.00 C
912
+ ATOM 911 O GLY A 122 18.537 5.308 -5.429 1.00 0.00 O
913
+ ATOM 912 N LEU A 123 19.613 3.532 -4.835 1.00 0.00 N
914
+ ATOM 913 CA LEU A 123 18.811 2.583 -5.599 1.00 0.00 C
915
+ ATOM 914 C LEU A 123 17.497 2.282 -4.884 1.00 0.00 C
916
+ ATOM 915 CB LEU A 123 19.590 1.284 -5.827 1.00 0.00 C
917
+ ATOM 916 O LEU A 123 17.494 1.935 -3.702 1.00 0.00 O
918
+ ATOM 917 CG LEU A 123 18.844 0.165 -6.555 1.00 0.00 C
919
+ ATOM 918 CD1 LEU A 123 18.541 0.578 -7.992 1.00 0.00 C
920
+ ATOM 919 CD2 LEU A 123 19.654 -1.126 -6.525 1.00 0.00 C
921
+ ATOM 920 N ARG A 124 16.432 2.405 -5.535 1.00 0.00 N
922
+ ATOM 921 CA ARG A 124 15.096 2.149 -5.004 1.00 0.00 C
923
+ ATOM 922 C ARG A 124 14.375 1.086 -5.827 1.00 0.00 C
924
+ ATOM 923 CB ARG A 124 14.272 3.437 -4.975 1.00 0.00 C
925
+ ATOM 924 O ARG A 124 13.988 1.336 -6.971 1.00 0.00 O
926
+ ATOM 925 CG ARG A 124 14.828 4.504 -4.045 1.00 0.00 C
927
+ ATOM 926 CD ARG A 124 14.087 5.825 -4.194 1.00 0.00 C
928
+ ATOM 927 NE ARG A 124 14.561 6.820 -3.237 1.00 0.00 N
929
+ ATOM 928 NH1 ARG A 124 16.495 7.318 -4.400 1.00 0.00 N
930
+ ATOM 929 NH2 ARG A 124 16.031 8.389 -2.428 1.00 0.00 N
931
+ ATOM 930 CZ ARG A 124 15.694 7.507 -3.357 1.00 0.00 C
932
+ ATOM 931 N ILE A 125 14.157 0.001 -5.213 1.00 0.00 N
933
+ ATOM 932 CA ILE A 125 13.561 -1.136 -5.905 1.00 0.00 C
934
+ ATOM 933 C ILE A 125 12.086 -1.255 -5.527 1.00 0.00 C
935
+ ATOM 934 CB ILE A 125 14.305 -2.451 -5.579 1.00 0.00 C
936
+ ATOM 935 O ILE A 125 11.744 -1.295 -4.343 1.00 0.00 O
937
+ ATOM 936 CG1 ILE A 125 15.776 -2.350 -5.999 1.00 0.00 C
938
+ ATOM 937 CG2 ILE A 125 13.621 -3.641 -6.257 1.00 0.00 C
939
+ ATOM 938 CD1 ILE A 125 16.642 -3.499 -5.500 1.00 0.00 C
940
+ ATOM 939 N ASP A 126 11.233 -1.295 -6.546 1.00 0.00 N
941
+ ATOM 940 CA ASP A 126 9.796 -1.489 -6.378 1.00 0.00 C
942
+ ATOM 941 C ASP A 126 9.412 -2.953 -6.582 1.00 0.00 C
943
+ ATOM 942 CB ASP A 126 9.018 -0.601 -7.351 1.00 0.00 C
944
+ ATOM 943 O ASP A 126 9.576 -3.497 -7.676 1.00 0.00 O
945
+ ATOM 944 CG ASP A 126 7.536 -0.521 -7.024 1.00 0.00 C
946
+ ATOM 945 OD1 ASP A 126 7.108 -1.084 -5.994 1.00 0.00 O
947
+ ATOM 946 OD2 ASP A 126 6.792 0.109 -7.806 1.00 0.00 O
948
+ ATOM 947 N GLY A 127 8.871 -3.478 -5.557 1.00 0.00 N
949
+ ATOM 948 CA GLY A 127 8.388 -4.847 -5.645 1.00 0.00 C
950
+ ATOM 949 C GLY A 127 9.498 -5.878 -5.559 1.00 0.00 C
951
+ ATOM 950 O GLY A 127 10.419 -5.740 -4.751 1.00 0.00 O
952
+ ATOM 951 N ASP A 128 9.405 -6.950 -6.379 1.00 0.00 N
953
+ ATOM 952 CA ASP A 128 10.320 -8.087 -6.357 1.00 0.00 C
954
+ ATOM 953 C ASP A 128 11.646 -7.737 -7.027 1.00 0.00 C
955
+ ATOM 954 CB ASP A 128 9.687 -9.299 -7.045 1.00 0.00 C
956
+ ATOM 955 O ASP A 128 11.689 -7.467 -8.229 1.00 0.00 O
957
+ ATOM 956 CG ASP A 128 10.527 -10.558 -6.920 1.00 0.00 C
958
+ ATOM 957 OD1 ASP A 128 11.684 -10.476 -6.452 1.00 0.00 O
959
+ ATOM 958 OD2 ASP A 128 10.031 -11.641 -7.297 1.00 0.00 O
960
+ ATOM 959 N PRO A 129 12.764 -7.705 -6.299 1.00 0.00 N
961
+ ATOM 960 CA PRO A 129 14.052 -7.317 -6.878 1.00 0.00 C
962
+ ATOM 961 C PRO A 129 14.538 -8.294 -7.946 1.00 0.00 C
963
+ ATOM 962 CB PRO A 129 14.994 -7.314 -5.671 1.00 0.00 C
964
+ ATOM 963 O PRO A 129 15.384 -7.943 -8.771 1.00 0.00 O
965
+ ATOM 964 CG PRO A 129 14.347 -8.226 -4.680 1.00 0.00 C
966
+ ATOM 965 CD PRO A 129 12.857 -8.089 -4.807 1.00 0.00 C
967
+ ATOM 966 N ARG A 130 14.128 -9.510 -7.991 1.00 0.00 N
968
+ ATOM 967 CA ARG A 130 14.510 -10.460 -9.029 1.00 0.00 C
969
+ ATOM 968 C ARG A 130 14.079 -9.969 -10.407 1.00 0.00 C
970
+ ATOM 969 CB ARG A 130 13.903 -11.837 -8.750 1.00 0.00 C
971
+ ATOM 970 O ARG A 130 14.768 -10.208 -11.401 1.00 0.00 O
972
+ ATOM 971 CG ARG A 130 14.454 -12.511 -7.503 1.00 0.00 C
973
+ ATOM 972 CD ARG A 130 13.603 -13.702 -7.084 1.00 0.00 C
974
+ ATOM 973 NE ARG A 130 14.049 -14.261 -5.810 1.00 0.00 N
975
+ ATOM 974 NH1 ARG A 130 13.195 -12.544 -4.522 1.00 0.00 N
976
+ ATOM 975 NH2 ARG A 130 14.293 -14.292 -3.527 1.00 0.00 N
977
+ ATOM 976 CZ ARG A 130 13.844 -13.698 -4.623 1.00 0.00 C
978
+ ATOM 977 N ALA A 131 12.981 -9.316 -10.389 1.00 0.00 N
979
+ ATOM 978 CA ALA A 131 12.478 -8.740 -11.634 1.00 0.00 C
980
+ ATOM 979 C ALA A 131 13.270 -7.494 -12.021 1.00 0.00 C
981
+ ATOM 980 CB ALA A 131 10.994 -8.405 -11.503 1.00 0.00 C
982
+ ATOM 981 O ALA A 131 13.124 -6.980 -13.132 1.00 0.00 O
983
+ ATOM 982 N ALA A 132 13.993 -6.914 -11.150 1.00 0.00 N
984
+ ATOM 983 CA ALA A 132 14.749 -5.684 -11.376 1.00 0.00 C
985
+ ATOM 984 C ALA A 132 16.251 -5.953 -11.364 1.00 0.00 C
986
+ ATOM 985 CB ALA A 132 14.390 -4.637 -10.325 1.00 0.00 C
987
+ ATOM 986 O ALA A 132 17.045 -5.060 -11.058 1.00 0.00 O
988
+ ATOM 987 N ARG A 133 16.643 -7.216 -11.638 1.00 0.00 N
989
+ ATOM 988 CA ARG A 133 18.043 -7.611 -11.532 1.00 0.00 C
990
+ ATOM 989 C ARG A 133 18.933 -6.717 -12.388 1.00 0.00 C
991
+ ATOM 990 CB ARG A 133 18.222 -9.075 -11.943 1.00 0.00 C
992
+ ATOM 991 O ARG A 133 19.996 -6.280 -11.943 1.00 0.00 O
993
+ ATOM 992 CG ARG A 133 19.638 -9.597 -11.762 1.00 0.00 C
994
+ ATOM 993 CD ARG A 133 19.756 -11.060 -12.164 1.00 0.00 C
995
+ ATOM 994 NE ARG A 133 21.098 -11.581 -11.919 1.00 0.00 N
996
+ ATOM 995 NH1 ARG A 133 21.972 -10.851 -13.929 1.00 0.00 N
997
+ ATOM 996 NH2 ARG A 133 23.298 -11.981 -12.439 1.00 0.00 N
998
+ ATOM 997 CZ ARG A 133 22.119 -11.470 -12.763 1.00 0.00 C
999
+ ATOM 998 N ASP A 134 18.569 -6.396 -13.617 1.00 0.00 N
1000
+ ATOM 999 CA ASP A 134 19.392 -5.583 -14.507 1.00 0.00 C
1001
+ ATOM 1000 C ASP A 134 19.596 -4.180 -13.937 1.00 0.00 C
1002
+ ATOM 1001 CB ASP A 134 18.756 -5.498 -15.897 1.00 0.00 C
1003
+ ATOM 1002 O ASP A 134 20.675 -3.600 -14.074 1.00 0.00 O
1004
+ ATOM 1003 CG ASP A 134 18.872 -6.793 -16.681 1.00 0.00 C
1005
+ ATOM 1004 OD1 ASP A 134 19.648 -7.684 -16.276 1.00 0.00 O
1006
+ ATOM 1005 OD2 ASP A 134 18.184 -6.922 -17.717 1.00 0.00 O
1007
+ ATOM 1006 N ASP A 135 18.585 -3.638 -13.260 1.00 0.00 N
1008
+ ATOM 1007 CA ASP A 135 18.707 -2.338 -12.607 1.00 0.00 C
1009
+ ATOM 1008 C ASP A 135 19.699 -2.398 -11.446 1.00 0.00 C
1010
+ ATOM 1009 CB ASP A 135 17.343 -1.857 -12.108 1.00 0.00 C
1011
+ ATOM 1010 O ASP A 135 20.487 -1.471 -11.249 1.00 0.00 O
1012
+ ATOM 1011 CG ASP A 135 16.381 -1.530 -13.237 1.00 0.00 C
1013
+ ATOM 1012 OD1 ASP A 135 16.839 -1.243 -14.364 1.00 0.00 O
1014
+ ATOM 1013 OD2 ASP A 135 15.155 -1.557 -12.996 1.00 0.00 O
1015
+ ATOM 1014 N ILE A 136 19.652 -3.481 -10.694 1.00 0.00 N
1016
+ ATOM 1015 CA ILE A 136 20.556 -3.658 -9.563 1.00 0.00 C
1017
+ ATOM 1016 C ILE A 136 21.995 -3.758 -10.064 1.00 0.00 C
1018
+ ATOM 1017 CB ILE A 136 20.188 -4.910 -8.735 1.00 0.00 C
1019
+ ATOM 1018 O ILE A 136 22.889 -3.087 -9.542 1.00 0.00 O
1020
+ ATOM 1019 CG1 ILE A 136 18.763 -4.786 -8.185 1.00 0.00 C
1021
+ ATOM 1020 CG2 ILE A 136 21.197 -5.123 -7.602 1.00 0.00 C
1022
+ ATOM 1021 CD1 ILE A 136 18.200 -6.086 -7.628 1.00 0.00 C
1023
+ ATOM 1022 N VAL A 137 22.223 -4.524 -11.095 1.00 0.00 N
1024
+ ATOM 1023 CA VAL A 137 23.542 -4.703 -11.693 1.00 0.00 C
1025
+ ATOM 1024 C VAL A 137 24.040 -3.373 -12.254 1.00 0.00 C
1026
+ ATOM 1025 CB VAL A 137 23.522 -5.776 -12.803 1.00 0.00 C
1027
+ ATOM 1026 O VAL A 137 25.192 -2.991 -12.033 1.00 0.00 O
1028
+ ATOM 1027 CG1 VAL A 137 24.817 -5.742 -13.612 1.00 0.00 C
1029
+ ATOM 1028 CG2 VAL A 137 23.301 -7.163 -12.200 1.00 0.00 C
1030
+ ATOM 1029 N GLY A 138 23.179 -2.685 -13.023 1.00 0.00 N
1031
+ ATOM 1030 CA GLY A 138 23.538 -1.381 -13.558 1.00 0.00 C
1032
+ ATOM 1031 C GLY A 138 23.931 -0.384 -12.485 1.00 0.00 C
1033
+ ATOM 1032 O GLY A 138 24.905 0.355 -12.643 1.00 0.00 O
1034
+ ATOM 1033 N TRP A 139 23.156 -0.351 -11.420 1.00 0.00 N
1035
+ ATOM 1034 CA TRP A 139 23.456 0.549 -10.312 1.00 0.00 C
1036
+ ATOM 1035 C TRP A 139 24.806 0.213 -9.688 1.00 0.00 C
1037
+ ATOM 1036 CB TRP A 139 22.357 0.478 -9.248 1.00 0.00 C
1038
+ ATOM 1037 O TRP A 139 25.586 1.111 -9.359 1.00 0.00 O
1039
+ ATOM 1038 CG TRP A 139 22.538 1.449 -8.120 1.00 0.00 C
1040
+ ATOM 1039 CD1 TRP A 139 22.204 2.776 -8.113 1.00 0.00 C
1041
+ ATOM 1040 CD2 TRP A 139 23.101 1.171 -6.835 1.00 0.00 C
1042
+ ATOM 1041 CE2 TRP A 139 23.076 2.375 -6.097 1.00 0.00 C
1043
+ ATOM 1042 CE3 TRP A 139 23.622 0.018 -6.233 1.00 0.00 C
1044
+ ATOM 1043 NE1 TRP A 139 22.525 3.338 -6.899 1.00 0.00 N
1045
+ ATOM 1044 CH2 TRP A 139 24.061 1.316 -4.223 1.00 0.00 C
1046
+ ATOM 1045 CZ2 TRP A 139 23.555 2.459 -4.787 1.00 0.00 C
1047
+ ATOM 1046 CZ3 TRP A 139 24.098 0.103 -4.930 1.00 0.00 C
1048
+ ATOM 1047 N ALA A 140 25.116 -1.099 -9.473 1.00 0.00 N
1049
+ ATOM 1048 CA ALA A 140 26.412 -1.509 -8.938 1.00 0.00 C
1050
+ ATOM 1049 C ALA A 140 27.552 -1.013 -9.824 1.00 0.00 C
1051
+ ATOM 1050 CB ALA A 140 26.472 -3.029 -8.800 1.00 0.00 C
1052
+ ATOM 1051 O ALA A 140 28.577 -0.546 -9.322 1.00 0.00 O
1053
+ ATOM 1052 N HIS A 141 27.327 -1.014 -11.133 1.00 0.00 N
1054
+ ATOM 1053 CA HIS A 141 28.332 -0.512 -12.063 1.00 0.00 C
1055
+ ATOM 1054 C HIS A 141 28.498 0.998 -11.933 1.00 0.00 C
1056
+ ATOM 1055 CB HIS A 141 27.961 -0.877 -13.501 1.00 0.00 C
1057
+ ATOM 1056 O HIS A 141 29.619 1.510 -11.979 1.00 0.00 O
1058
+ ATOM 1057 CG HIS A 141 28.122 -2.331 -13.812 1.00 0.00 C
1059
+ ATOM 1058 CD2 HIS A 141 28.483 -3.374 -13.027 1.00 0.00 C
1060
+ ATOM 1059 ND1 HIS A 141 27.905 -2.852 -15.070 1.00 0.00 N
1061
+ ATOM 1060 CE1 HIS A 141 28.125 -4.156 -15.043 1.00 0.00 C
1062
+ ATOM 1061 NE2 HIS A 141 28.477 -4.498 -13.816 1.00 0.00 N
1063
+ ATOM 1062 N ASP A 142 27.436 1.670 -11.749 1.00 0.00 N
1064
+ ATOM 1063 CA ASP A 142 27.502 3.117 -11.574 1.00 0.00 C
1065
+ ATOM 1064 C ASP A 142 28.248 3.483 -10.293 1.00 0.00 C
1066
+ ATOM 1065 CB ASP A 142 26.096 3.721 -11.555 1.00 0.00 C
1067
+ ATOM 1066 O ASP A 142 29.055 4.416 -10.283 1.00 0.00 O
1068
+ ATOM 1067 CG ASP A 142 25.409 3.668 -12.908 1.00 0.00 C
1069
+ ATOM 1068 OD1 ASP A 142 26.099 3.496 -13.936 1.00 0.00 O
1070
+ ATOM 1069 OD2 ASP A 142 24.167 3.804 -12.947 1.00 0.00 O
1071
+ ATOM 1070 N VAL A 143 27.978 2.765 -9.250 1.00 0.00 N
1072
+ ATOM 1071 CA VAL A 143 28.659 3.000 -7.980 1.00 0.00 C
1073
+ ATOM 1072 C VAL A 143 30.163 2.808 -8.157 1.00 0.00 C
1074
+ ATOM 1073 CB VAL A 143 28.129 2.065 -6.870 1.00 0.00 C
1075
+ ATOM 1074 O VAL A 143 30.958 3.648 -7.729 1.00 0.00 O
1076
+ ATOM 1075 CG1 VAL A 143 29.035 2.118 -5.641 1.00 0.00 C
1077
+ ATOM 1076 CG2 VAL A 143 26.696 2.439 -6.497 1.00 0.00 C
1078
+ ATOM 1077 N ARG A 144 30.547 1.782 -8.820 1.00 0.00 N
1079
+ ATOM 1078 CA ARG A 144 31.964 1.526 -9.062 1.00 0.00 C
1080
+ ATOM 1079 C ARG A 144 32.584 2.634 -9.907 1.00 0.00 C
1081
+ ATOM 1080 CB ARG A 144 32.156 0.174 -9.750 1.00 0.00 C
1082
+ ATOM 1081 O ARG A 144 33.710 3.063 -9.648 1.00 0.00 O
1083
+ ATOM 1082 CG ARG A 144 31.907 -1.020 -8.843 1.00 0.00 C
1084
+ ATOM 1083 CD ARG A 144 32.201 -2.337 -9.548 1.00 0.00 C
1085
+ ATOM 1084 NE ARG A 144 32.248 -2.172 -10.998 1.00 0.00 N
1086
+ ATOM 1085 NH1 ARG A 144 33.755 -3.887 -11.352 1.00 0.00 N
1087
+ ATOM 1086 NH2 ARG A 144 32.952 -2.677 -13.125 1.00 0.00 N
1088
+ ATOM 1087 CZ ARG A 144 32.985 -2.912 -11.822 1.00 0.00 C
1089
+ ATOM 1088 N GLY A 145 31.859 3.073 -10.859 1.00 0.00 N
1090
+ ATOM 1089 CA GLY A 145 32.349 4.112 -11.751 1.00 0.00 C
1091
+ ATOM 1090 C GLY A 145 32.551 5.447 -11.059 1.00 0.00 C
1092
+ ATOM 1091 O GLY A 145 33.353 6.268 -11.507 1.00 0.00 O
1093
+ ATOM 1092 N ALA A 146 31.839 5.608 -9.931 1.00 0.00 N
1094
+ ATOM 1093 CA ALA A 146 31.878 6.882 -9.219 1.00 0.00 C
1095
+ ATOM 1094 C ALA A 146 33.082 6.950 -8.283 1.00 0.00 C
1096
+ ATOM 1095 CB ALA A 146 30.585 7.094 -8.435 1.00 0.00 C
1097
+ ATOM 1096 O ALA A 146 33.343 7.989 -7.672 1.00 0.00 O
1098
+ ATOM 1097 N ILE A 147 33.759 5.857 -8.211 1.00 0.00 N
1099
+ ATOM 1098 CA ILE A 147 34.877 5.840 -7.273 1.00 0.00 C
1100
+ ATOM 1099 C ILE A 147 36.196 5.787 -8.042 1.00 0.00 C
1101
+ ATOM 1100 CB ILE A 147 34.778 4.646 -6.297 1.00 0.00 C
1102
+ ATOM 1101 O ILE A 147 37.158 6.467 -7.682 1.00 0.00 O
1103
+ ATOM 1102 CG1 ILE A 147 33.488 4.734 -5.474 1.00 0.00 C
1104
+ ATOM 1103 CG2 ILE A 147 36.007 4.590 -5.385 1.00 0.00 C
1105
+ ATOM 1104 CD1 ILE A 147 33.156 3.463 -4.706 1.00 0.00 C
1106
+ ATOM 1105 OXT ILE A 147 35.685 4.997 -8.783 1.00 0.00 O
1107
+ TER 1106 ILE A 147
1108
+ END
1c7e/1c7e_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1cqp/1cqp_ligand.mol2 ADDED
@@ -0,0 +1,148 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1cqp_ligand
7
+ 65 67 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 52.4970 19.0250 23.0520 C.3 1 803 0.0991
14
+ 2 C2 52.3930 17.4820 22.9710 C.3 1 803 -0.0111
15
+ 3 C3 52.3590 16.8340 24.3770 C.3 1 803 -0.0250
16
+ 4 C21 53.7770 16.4580 24.8570 C.3 1 803 -0.0555
17
+ 5 C4 51.6980 17.6970 25.4280 C.2 1 803 -0.0920
18
+ 6 C24 51.2060 18.9180 25.1890 C.2 1 803 -0.0677
19
+ 7 C5 50.5820 19.6860 26.2740 C.2 1 803 -0.0819
20
+ 8 C6 50.1060 20.9220 26.0850 C.2 1 803 -0.0815
21
+ 9 C7 50.1760 21.6320 24.7610 C.3 1 803 -0.0129
22
+ 10 C20 48.8680 21.5420 23.9490 C.3 1 803 -0.0519
23
+ 11 C8 51.3640 21.0580 23.9710 C.3 1 803 -0.0163
24
+ 12 C9 51.2660 19.5320 23.8230 C.3 1 803 0.0160
25
+ 13 C10 51.4470 21.6940 22.5800 C.3 1 803 -0.0434
26
+ 14 C11 51.6710 23.2090 22.7270 C.3 1 803 -0.0215
27
+ 15 C12 52.1770 23.6960 21.3660 C.3 1 803 0.0901
28
+ 16 C13 52.4360 25.2180 21.4380 C.3 1 803 0.0062
29
+ 17 C14 51.5990 25.9840 20.4090 C.3 1 803 0.0758
30
+ 18 O3 52.1580 25.8210 19.1020 O.3 1 803 -0.3892
31
+ 19 C15 50.1960 25.3740 20.5210 C.3 1 803 0.0748
32
+ 20 C22 50.2820 23.9780 19.9740 C.2 1 803 0.2365
33
+ 21 O2 49.4630 23.5850 19.1560 O.2 1 803 -0.3703
34
+ 22 O1 51.2610 23.1690 20.3890 O.3 1 803 -0.2734
35
+ 23 O4 53.6780 19.4070 23.7720 O.3 1 803 -0.2712
36
+ 24 C23 54.7650 19.3950 22.9950 C.2 1 803 0.2369
37
+ 25 O5 54.7340 19.1020 21.8090 O.2 1 803 -0.3701
38
+ 26 C16 56.0300 19.7780 23.7120 C.3 1 803 0.0570
39
+ 27 C19 57.0590 18.6370 23.6090 C.3 1 803 -0.0440
40
+ 28 C17 56.6070 21.0700 23.1160 C.3 1 803 -0.0350
41
+ 29 C18 55.5920 22.2020 23.3600 C.3 1 803 -0.0629
42
+ 30 H1 52.5204 19.4558 22.0401 H 1 803 0.0672
43
+ 31 H2 53.2635 17.0947 22.4213 H 1 803 0.0319
44
+ 32 H3 51.4713 17.2148 22.4334 H 1 803 0.0319
45
+ 33 H4 51.7720 15.9076 24.2916 H 1 803 0.0426
46
+ 34 H5 53.7169 16.0015 25.8560 H 1 803 0.0253
47
+ 35 H6 54.4001 17.3632 24.9045 H 1 803 0.0253
48
+ 36 H7 54.2245 15.7413 24.1527 H 1 803 0.0253
49
+ 37 H8 51.6176 17.3013 26.4394 H 1 803 0.0428
50
+ 38 H9 50.5043 19.2358 27.2625 H 1 803 0.0405
51
+ 39 H10 49.6473 21.4371 26.9277 H 1 803 0.0629
52
+ 40 H11 50.3699 22.6971 24.9559 H 1 803 0.0478
53
+ 41 H12 48.0398 21.9596 24.5404 H 1 803 0.0259
54
+ 42 H13 48.6550 20.4891 23.7123 H 1 803 0.0259
55
+ 43 H14 48.9761 22.1131 23.0151 H 1 803 0.0259
56
+ 44 H15 52.2867 21.2950 24.5210 H 1 803 0.0351
57
+ 45 H16 50.3544 19.2710 23.2655 H 1 803 0.0452
58
+ 46 H17 50.5083 21.5123 22.0361 H 1 803 0.0272
59
+ 47 H18 52.2854 21.2509 22.0226 H 1 803 0.0272
60
+ 48 H19 52.4197 23.4106 23.5073 H 1 803 0.0294
61
+ 49 H20 50.7273 23.7114 22.9857 H 1 803 0.0294
62
+ 50 H21 53.1532 23.2312 21.1638 H 1 803 0.0650
63
+ 51 H22 53.5018 25.4079 21.2431 H 1 803 0.0320
64
+ 52 H23 52.1779 25.5764 22.4454 H 1 803 0.0320
65
+ 53 H24 51.5674 27.0555 20.6557 H 1 803 0.0620
66
+ 54 H25 52.1653 24.8987 18.8747 H 1 803 0.2100
67
+ 55 H26 49.4781 25.9663 19.9347 H 1 803 0.0544
68
+ 56 H27 49.8774 25.3488 21.5736 H 1 803 0.0544
69
+ 57 H28 55.7977 19.9511 24.7732 H 1 803 0.0551
70
+ 58 H29 57.9805 18.9256 24.1359 H 1 803 0.0258
71
+ 59 H30 57.2872 18.4434 22.5505 H 1 803 0.0258
72
+ 60 H31 56.6445 17.7269 24.0671 H 1 803 0.0258
73
+ 61 H32 56.7708 20.9421 22.0358 H 1 803 0.0291
74
+ 62 H33 57.5617 21.3129 23.6054 H 1 803 0.0291
75
+ 63 H34 55.9826 23.1412 22.9413 H 1 803 0.0231
76
+ 64 H35 55.4297 22.3222 24.4413 H 1 803 0.0231
77
+ 65 H36 54.6387 21.9513 22.8717 H 1 803 0.0231
78
+ @<TRIPOS>BOND
79
+ 1 1 2 1
80
+ 2 1 12 1
81
+ 3 1 23 1
82
+ 4 2 3 1
83
+ 5 3 4 1
84
+ 6 3 5 1
85
+ 7 5 6 2
86
+ 8 6 7 1
87
+ 9 6 12 1
88
+ 10 7 8 2
89
+ 11 8 9 1
90
+ 12 9 10 1
91
+ 13 9 11 1
92
+ 14 11 12 1
93
+ 15 11 13 1
94
+ 16 13 14 1
95
+ 17 14 15 1
96
+ 18 15 16 1
97
+ 19 15 22 1
98
+ 20 16 17 1
99
+ 21 17 18 1
100
+ 22 17 19 1
101
+ 23 19 20 1
102
+ 24 20 21 2
103
+ 25 20 22 1
104
+ 26 23 24 1
105
+ 27 24 25 2
106
+ 28 24 26 1
107
+ 29 26 27 1
108
+ 30 26 28 1
109
+ 31 28 29 1
110
+ 32 1 30 1
111
+ 33 2 31 1
112
+ 34 2 32 1
113
+ 35 3 33 1
114
+ 36 4 34 1
115
+ 37 4 35 1
116
+ 38 4 36 1
117
+ 39 5 37 1
118
+ 40 7 38 1
119
+ 41 8 39 1
120
+ 42 9 40 1
121
+ 43 10 41 1
122
+ 44 10 42 1
123
+ 45 10 43 1
124
+ 46 11 44 1
125
+ 47 12 45 1
126
+ 48 13 46 1
127
+ 49 13 47 1
128
+ 50 14 48 1
129
+ 51 14 49 1
130
+ 52 15 50 1
131
+ 53 16 51 1
132
+ 54 16 52 1
133
+ 55 17 53 1
134
+ 56 18 54 1
135
+ 57 19 55 1
136
+ 58 19 56 1
137
+ 59 26 57 1
138
+ 60 27 58 1
139
+ 61 27 59 1
140
+ 62 27 60 1
141
+ 63 28 61 1
142
+ 64 28 62 1
143
+ 65 29 63 1
144
+ 66 29 64 1
145
+ 67 29 65 1
146
+ @<TRIPOS>SUBSTRUCTURE
147
+ 1 803 1
148
+
1cqp/1cqp_ligand.sdf ADDED
@@ -0,0 +1,138 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1cqp_ligand
2
+ -I-interpret-
3
+
4
+ 65 67 0 0 0 0 0 0 0 0999 V2000
5
+ 52.4970 19.0250 23.0520 C 0 0 0 0 0
6
+ 52.3930 17.4820 22.9710 C 0 0 0 0 0
7
+ 52.3590 16.8340 24.3770 C 0 0 0 0 0
8
+ 53.7770 16.4580 24.8570 C 0 0 0 0 0
9
+ 51.6980 17.6970 25.4280 C 0 0 0 0 0
10
+ 51.2060 18.9180 25.1890 C 0 0 0 0 0
11
+ 50.5820 19.6860 26.2740 C 0 0 0 0 0
12
+ 50.1060 20.9220 26.0850 C 0 0 0 0 0
13
+ 50.1760 21.6320 24.7610 C 0 0 0 0 0
14
+ 48.8680 21.5420 23.9490 C 0 0 0 0 0
15
+ 51.3640 21.0580 23.9710 C 0 0 0 0 0
16
+ 51.2660 19.5320 23.8230 C 0 0 0 0 0
17
+ 51.4470 21.6940 22.5800 C 0 0 0 0 0
18
+ 51.6710 23.2090 22.7270 C 0 0 0 0 0
19
+ 52.1770 23.6960 21.3660 C 0 0 0 0 0
20
+ 52.4360 25.2180 21.4380 C 0 0 0 0 0
21
+ 51.5990 25.9840 20.4090 C 0 0 0 0 0
22
+ 52.1580 25.8210 19.1020 O 0 0 0 0 0
23
+ 50.1960 25.3740 20.5210 C 0 0 0 0 0
24
+ 50.2820 23.9780 19.9740 C 0 0 0 0 0
25
+ 49.4630 23.5850 19.1560 O 0 0 0 0 0
26
+ 51.2610 23.1690 20.3890 O 0 0 0 0 0
27
+ 53.6780 19.4070 23.7720 O 0 0 0 0 0
28
+ 54.7650 19.3950 22.9950 C 0 0 0 0 0
29
+ 54.7340 19.1020 21.8090 O 0 0 0 0 0
30
+ 56.0300 19.7780 23.7120 C 0 0 0 0 0
31
+ 57.0590 18.6370 23.6090 C 0 0 0 0 0
32
+ 56.6070 21.0700 23.1160 C 0 0 0 0 0
33
+ 55.5920 22.2020 23.3600 C 0 0 0 0 0
34
+ 52.5437 19.4479 22.0485 H 0 0 0 0 0
35
+ 53.2688 17.1067 22.4416 H 0 0 0 0 0
36
+ 51.4680 17.2274 22.4537 H 0 0 0 0 0
37
+ 51.7526 15.9360 24.2589 H 0 0 0 0 0
38
+ 54.3605 17.3661 25.0089 H 0 0 0 0 0
39
+ 53.7076 15.9080 25.7955 H 0 0 0 0 0
40
+ 54.2608 15.8354 24.1044 H 0 0 0 0 0
41
+ 51.6176 17.3009 26.4403 H 0 0 0 0 0
42
+ 50.5043 19.2354 27.2634 H 0 0 0 0 0
43
+ 49.6468 21.4376 26.9285 H 0 0 0 0 0
44
+ 50.3198 22.6959 24.9493 H 0 0 0 0 0
45
+ 48.6375 20.4957 23.7487 H 0 0 0 0 0
46
+ 48.0557 21.9915 24.5201 H 0 0 0 0 0
47
+ 48.9897 22.0755 23.0063 H 0 0 0 0 0
48
+ 52.2654 21.2941 24.5366 H 0 0 0 0 0
49
+ 50.3679 19.2550 23.2709 H 0 0 0 0 0
50
+ 50.5178 21.5130 22.0397 H 0 0 0 0 0
51
+ 52.2766 21.2542 22.0263 H 0 0 0 0 0
52
+ 52.3907 23.4265 23.5162 H 0 0 0 0 0
53
+ 50.7499 23.7182 23.0106 H 0 0 0 0 0
54
+ 53.1541 23.3285 21.0525 H 0 0 0 0 0
55
+ 53.4900 25.3976 21.2258 H 0 0 0 0 0
56
+ 52.1603 25.5667 22.4332 H 0 0 0 0 0
57
+ 51.5751 27.0589 20.5882 H 0 0 0 0 0
58
+ 51.6265 26.3045 18.4653 H 0 0 0 0 0
59
+ 49.4717 25.9649 19.9604 H 0 0 0 0 0
60
+ 49.8610 25.3628 21.5582 H 0 0 0 0 0
61
+ 55.8013 19.9520 24.7634 H 0 0 0 0 0
62
+ 56.6471 17.7359 24.0632 H 0 0 0 0 0
63
+ 57.2842 18.4462 22.5597 H 0 0 0 0 0
64
+ 57.9716 18.9242 24.1314 H 0 0 0 0 0
65
+ 56.7827 20.9459 22.0474 H 0 0 0 0 0
66
+ 57.5594 21.3100 23.5887 H 0 0 0 0 0
67
+ 54.6479 21.9524 22.8757 H 0 0 0 0 0
68
+ 55.4320 22.3200 24.4317 H 0 0 0 0 0
69
+ 55.9801 23.1320 22.9447 H 0 0 0 0 0
70
+ 1 2 1 0 0 0
71
+ 1 12 1 0 0 0
72
+ 1 23 1 0 0 0
73
+ 2 3 1 0 0 0
74
+ 3 4 1 0 0 0
75
+ 3 5 1 0 0 0
76
+ 5 6 2 0 0 0
77
+ 6 7 1 0 0 0
78
+ 6 12 1 0 0 0
79
+ 7 8 2 0 0 0
80
+ 8 9 1 0 0 0
81
+ 9 10 1 0 0 0
82
+ 9 11 1 0 0 0
83
+ 11 12 1 0 0 0
84
+ 11 13 1 0 0 0
85
+ 13 14 1 0 0 0
86
+ 14 15 1 0 0 0
87
+ 15 16 1 0 0 0
88
+ 15 22 1 0 0 0
89
+ 16 17 1 0 0 0
90
+ 17 18 1 0 0 0
91
+ 17 19 1 0 0 0
92
+ 19 20 1 0 0 0
93
+ 20 21 2 0 0 0
94
+ 20 22 1 0 0 0
95
+ 23 24 1 0 0 0
96
+ 24 25 2 0 0 0
97
+ 24 26 1 0 0 0
98
+ 26 27 1 0 0 0
99
+ 26 28 1 0 0 0
100
+ 28 29 1 0 0 0
101
+ 1 30 1 0 0 0
102
+ 2 31 1 0 0 0
103
+ 2 32 1 0 0 0
104
+ 3 33 1 0 0 0
105
+ 4 34 1 0 0 0
106
+ 4 35 1 0 0 0
107
+ 4 36 1 0 0 0
108
+ 5 37 1 0 0 0
109
+ 7 38 1 0 0 0
110
+ 8 39 1 0 0 0
111
+ 9 40 1 0 0 0
112
+ 10 41 1 0 0 0
113
+ 10 42 1 0 0 0
114
+ 10 43 1 0 0 0
115
+ 11 44 1 0 0 0
116
+ 12 45 1 0 0 0
117
+ 13 46 1 0 0 0
118
+ 13 47 1 0 0 0
119
+ 14 48 1 0 0 0
120
+ 14 49 1 0 0 0
121
+ 15 50 1 0 0 0
122
+ 16 51 1 0 0 0
123
+ 16 52 1 0 0 0
124
+ 17 53 1 0 0 0
125
+ 18 54 1 0 0 0
126
+ 19 55 1 0 0 0
127
+ 19 56 1 0 0 0
128
+ 26 57 1 0 0 0
129
+ 27 58 1 0 0 0
130
+ 27 59 1 0 0 0
131
+ 27 60 1 0 0 0
132
+ 28 61 1 0 0 0
133
+ 28 62 1 0 0 0
134
+ 29 63 1 0 0 0
135
+ 29 64 1 0 0 0
136
+ 29 65 1 0 0 0
137
+ M END
138
+ $$$$
1cqp/1cqp_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1cqp/1cqp_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1els/1els_ligand.mol2 ADDED
@@ -0,0 +1,41 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1els_ligand
7
+ 13 12 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 96.7260 47.1220 24.8770 C.3 1 PAH 0.1101
14
+ 2 C2 96.8630 47.9920 26.0560 C.2 1 PAH 0.2153
15
+ 3 N3 95.9830 49.1620 26.3950 N.am 1 PAH -0.1631
16
+ 4 O4 95.5950 50.3900 25.8510 O.3 1 PAH -0.2717
17
+ 5 O5 97.3790 47.3690 27.0420 O.2 1 PAH -0.3954
18
+ 6 O6 94.1910 47.2500 24.2970 O.co2 1 PAH -0.5606
19
+ 7 O7 95.7390 46.2080 22.5240 O.co2 1 PAH -0.5606
20
+ 8 O8 94.9280 45.0580 24.6830 O.co2 1 PAH -0.5606
21
+ 9 P9 95.3300 46.2510 24.0130 P.3 1 PAH 0.0776
22
+ 10 H1 97.1538 47.7404 24.0741 H 1 PAH 0.0691
23
+ 11 H2 97.4140 46.2959 25.1098 H 1 PAH 0.0691
24
+ 12 H3 95.5396 49.0184 27.2797 H 1 PAH 0.2217
25
+ 13 H4 96.3622 50.9360 25.7254 H 1 PAH 0.2490
26
+ @<TRIPOS>BOND
27
+ 1 1 9 1
28
+ 2 1 2 1
29
+ 3 2 5 2
30
+ 4 2 3 am
31
+ 5 3 4 1
32
+ 6 9 6 ar
33
+ 7 9 8 ar
34
+ 8 9 7 ar
35
+ 9 1 10 1
36
+ 10 1 11 1
37
+ 11 3 12 1
38
+ 12 4 13 1
39
+ @<TRIPOS>SUBSTRUCTURE
40
+ 1 PAH 1
41
+
1els/1els_ligand.sdf ADDED
@@ -0,0 +1,35 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1els_ligand
2
+ -I-interpret-
3
+
4
+ 15 14 0 0 0 0 0 0 0 0999 V2000
5
+ 96.7260 47.1220 24.8770 C 0 0 0 0 0
6
+ 96.8630 47.9920 26.0560 C 0 0 0 0 0
7
+ 95.9830 49.1620 26.3950 N 0 0 0 0 0
8
+ 95.5950 50.3900 25.8510 O 0 0 0 0 0
9
+ 97.3790 47.3690 27.0420 O 0 0 0 0 0
10
+ 94.1910 47.2500 24.2970 O 0 0 0 0 0
11
+ 95.7390 46.2080 22.5240 O 0 0 0 0 0
12
+ 94.9280 45.0580 24.6830 O 0 0 0 0 0
13
+ 95.3300 46.2510 24.0130 P 0 0 0 0 0
14
+ 96.9382 47.8679 24.1111 H 0 0 0 0 0
15
+ 97.2311 46.2425 25.2764 H 0 0 0 0 0
16
+ 95.5307 49.0155 27.2974 H 0 0 0 0 0
17
+ 94.9852 50.8260 26.4507 H 0 0 0 0 0
18
+ 94.3896 48.0886 23.8741 H 0 0 0 0 0
19
+ 95.9790 47.0910 22.2336 H 0 0 0 0 0
20
+ 1 9 1 0 0 0
21
+ 1 2 1 0 0 0
22
+ 2 5 2 0 0 0
23
+ 2 3 1 0 0 0
24
+ 3 4 1 0 0 0
25
+ 9 6 1 0 0 0
26
+ 9 8 2 0 0 0
27
+ 9 7 1 0 0 0
28
+ 1 10 1 0 0 0
29
+ 1 11 1 0 0 0
30
+ 3 12 1 0 0 0
31
+ 4 13 1 0 0 0
32
+ 6 14 1 0 0 0
33
+ 7 15 1 0 0 0
34
+ M END
35
+ $$$$
1els/1els_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1els/1els_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1gwm/1gwm_ligand.mol2 ADDED
@@ -0,0 +1,279 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Sun Sep 9 21:50:03 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1gwm_ligand
7
+ 129 134 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 25.5600 8.2280 32.3120 C.3 1 NON 0.1854
14
+ 2 C2 26.6230 9.3010 32.4840 C.3 1 NON 0.1339
15
+ 3 C3 27.0380 9.8300 31.1160 C.3 1 NON 0.1144
16
+ 4 C4 27.4220 8.6830 30.2190 C.3 1 NON 0.1184
17
+ 5 C5 26.2730 7.7340 30.0740 C.3 1 NON 0.1134
18
+ 6 C6 26.5920 6.6530 29.0400 C.3 1 NON 0.0730
19
+ 7 O1 24.3810 8.7960 31.8180 O.3 1 NON -0.3649
20
+ 8 O2 26.1600 10.3900 33.2630 O.3 1 NON -0.3841
21
+ 9 O3 28.1260 10.7160 31.2430 O.3 1 NON -0.3864
22
+ 10 O4 27.5820 9.2020 28.9190 O.3 1 NON -0.3401
23
+ 11 O5 26.0790 7.2640 31.3880 O.3 1 NON -0.3407
24
+ 12 O6 27.6620 5.9810 29.6430 O.3 1 NON -0.3924
25
+ 13 C2 28.8520 8.3410 26.7660 C.3 1 NON 0.1341
26
+ 14 C3 30.2720 8.6080 26.1850 C.3 1 NON 0.1144
27
+ 15 C4 30.9030 9.9510 26.6530 C.3 1 NON 0.1184
28
+ 16 C5 30.8230 10.0220 28.1910 C.3 1 NON 0.1134
29
+ 17 C6 31.4820 11.2670 28.7540 C.3 1 NON 0.0730
30
+ 18 C1 28.7930 8.7350 28.2850 C.3 1 NON 0.1884
31
+ 19 O2 28.4730 6.9810 26.4700 O.3 1 NON -0.3841
32
+ 20 O3 30.1980 8.4700 24.7750 O.3 1 NON -0.3864
33
+ 21 O4 32.3120 10.1200 26.3310 O.3 1 NON -0.3401
34
+ 22 O5 29.4900 9.9080 28.6670 O.3 1 NON -0.3405
35
+ 23 O6 30.8340 12.4240 28.2820 O.3 1 NON -0.3924
36
+ 24 C2 34.2070 11.2960 25.5310 C.3 1 NON 0.1341
37
+ 25 C3 34.7790 12.1240 24.3900 C.3 1 NON 0.1144
38
+ 26 C4 34.3730 11.5690 23.0180 C.3 1 NON 0.1184
39
+ 27 C5 32.8650 11.3790 22.9880 C.3 1 NON 0.1134
40
+ 28 C6 32.3490 10.7630 21.6870 C.3 1 NON 0.0730
41
+ 29 C1 32.7230 11.0820 25.3300 C.3 1 NON 0.1884
42
+ 30 O2 34.4700 11.9180 26.7840 O.3 1 NON -0.3841
43
+ 31 O3 36.1750 12.1850 24.5460 O.3 1 NON -0.3864
44
+ 32 O4 34.7150 12.4820 21.9890 O.3 1 NON -0.3401
45
+ 33 O5 32.5120 10.5260 24.0560 O.3 1 NON -0.3405
46
+ 34 O6 33.0490 9.5980 21.3190 O.3 1 NON -0.3924
47
+ 35 C2 35.8640 12.9020 19.9160 C.3 1 NON 0.1341
48
+ 36 C3 37.1290 12.4950 19.1540 C.3 1 NON 0.1144
49
+ 37 C4 38.3790 12.6990 20.0110 C.3 1 NON 0.1184
50
+ 38 C5 38.1890 11.9760 21.3400 C.3 1 NON 0.1134
51
+ 39 C6 39.3480 12.1370 22.3080 C.3 1 NON 0.0730
52
+ 40 C1 35.8480 12.1310 21.2200 C.3 1 NON 0.1884
53
+ 41 O2 34.6970 12.6820 19.1500 O.3 1 NON -0.3841
54
+ 42 O3 37.2880 13.2690 17.9950 O.3 1 NON -0.3864
55
+ 43 O4 39.5000 12.1270 19.3370 O.3 1 NON -0.3401
56
+ 44 O5 37.0090 12.4350 21.9630 O.3 1 NON -0.3405
57
+ 45 O6 39.5750 13.5070 22.5550 O.3 1 NON -0.3924
58
+ 46 C2 41.8160 11.9900 18.9560 C.3 1 NON 0.1341
59
+ 47 C3 43.0800 12.7870 18.7010 C.3 1 NON 0.1144
60
+ 48 C4 42.8260 13.8790 17.6680 C.3 1 NON 0.1184
61
+ 49 C5 41.6380 14.7320 18.0810 C.3 1 NON 0.1134
62
+ 50 C6 41.2550 15.7620 17.0230 C.3 1 NON 0.0730
63
+ 51 C1 40.6780 12.9220 19.2840 C.3 1 NON 0.1884
64
+ 52 O2 42.0560 11.0800 20.0010 O.3 1 NON -0.3841
65
+ 53 O3 44.0780 11.8600 18.2680 O.3 1 NON -0.3864
66
+ 54 O4 43.9530 14.7590 17.5840 O.3 1 NON -0.3401
67
+ 55 O5 40.5040 13.8830 18.2580 O.3 1 NON -0.3405
68
+ 56 O6 40.3330 16.6920 17.5320 O.3 1 NON -0.3924
69
+ 57 C2 45.6340 15.7960 16.2250 C.3 1 NON 0.1341
70
+ 58 C3 46.6750 15.5710 15.1310 C.3 1 NON 0.1141
71
+ 59 C4 47.4500 14.2800 15.3600 C.3 1 NON 0.1119
72
+ 60 C5 46.4840 13.1300 15.6340 C.3 1 NON 0.1130
73
+ 61 C6 47.2220 11.8350 15.9170 C.3 1 NON 0.0730
74
+ 62 C1 44.7830 14.5510 16.4430 C.3 1 NON 0.1884
75
+ 63 O2 44.7970 16.8950 15.9120 O.3 1 NON -0.3841
76
+ 64 O3 47.5840 16.6700 15.0920 O.3 1 NON -0.3864
77
+ 65 O4 48.2700 14.0090 14.2270 O.3 1 NON -0.3865
78
+ 66 O5 45.6310 13.4610 16.7210 O.3 1 NON -0.3405
79
+ 67 O6 47.7640 11.8710 17.2050 O.3 1 NON -0.3924
80
+ 68 H1 25.3535 7.7455 33.2787 H 1 NON 0.0935
81
+ 69 H2 27.4959 8.8539 32.9822 H 1 NON 0.0671
82
+ 70 H3 26.1891 10.3677 30.6686 H 1 NON 0.0648
83
+ 71 H4 28.3280 8.1784 30.5858 H 1 NON 0.0651
84
+ 72 H5 25.3727 8.2702 29.7394 H 1 NON 0.0647
85
+ 73 H6 26.8891 7.0954 28.0777 H 1 NON 0.0584
86
+ 74 H7 25.7343 5.9817 28.8858 H 1 NON 0.0584
87
+ 75 H8 23.7329 8.1138 31.6868 H 1 NON 0.2126
88
+ 76 H9 26.8570 11.0284 33.3586 H 1 NON 0.2101
89
+ 77 H10 28.8664 10.2547 31.6192 H 1 NON 0.2100
90
+ 78 H11 27.3814 5.6265 30.4785 H 1 NON 0.2095
91
+ 79 H12 28.1413 8.9959 26.2407 H 1 NON 0.0671
92
+ 80 H13 30.9336 7.8123 26.5581 H 1 NON 0.0648
93
+ 81 H14 30.3325 10.7766 26.2026 H 1 NON 0.0651
94
+ 82 H15 31.3815 9.1569 28.5779 H 1 NON 0.0647
95
+ 83 H16 32.5368 11.2905 28.4429 H 1 NON 0.0584
96
+ 84 H17 31.4241 11.2422 29.8522 H 1 NON 0.0584
97
+ 85 H18 29.1773 7.8562 28.8236 H 1 NON 0.0938
98
+ 86 H19 29.0539 6.3848 26.9277 H 1 NON 0.2101
99
+ 87 H20 29.8049 7.6323 24.5601 H 1 NON 0.2100
100
+ 88 H21 29.9231 12.4076 28.5513 H 1 NON 0.2095
101
+ 89 H22 34.7004 10.3129 25.5261 H 1 NON 0.0671
102
+ 90 H23 34.3775 13.1452 24.4677 H 1 NON 0.0648
103
+ 91 H24 34.8788 10.6075 22.8457 H 1 NON 0.0651
104
+ 92 H25 32.3855 12.3596 23.1240 H 1 NON 0.0647
105
+ 93 H26 32.4533 11.5047 20.8814 H 1 NON 0.0584
106
+ 94 H27 31.2866 10.5085 21.8159 H 1 NON 0.0584
107
+ 95 H28 32.1689 12.0262 25.4367 H 1 NON 0.0938
108
+ 96 H29 34.0339 12.7613 26.8153 H 1 NON 0.2101
109
+ 97 H30 36.5428 12.7509 23.8775 H 1 NON 0.2100
110
+ 98 H31 32.9596 8.9464 22.0045 H 1 NON 0.2095
111
+ 99 H32 35.9192 13.9767 20.1438 H 1 NON 0.0671
112
+ 100 H33 37.0461 11.4339 18.8763 H 1 NON 0.0648
113
+ 101 H34 38.5479 13.7721 20.1839 H 1 NON 0.0651
114
+ 102 H35 38.0791 10.9032 21.1230 H 1 NON 0.0647
115
+ 103 H36 40.2533 11.6893 21.8721 H 1 NON 0.0584
116
+ 104 H37 39.1073 11.6300 23.2541 H 1 NON 0.0584
117
+ 105 H38 35.8217 11.0531 21.0024 H 1 NON 0.0938
118
+ 106 H39 34.6236 11.7572 18.9453 H 1 NON 0.2101
119
+ 107 H40 37.3822 14.1830 18.2364 H 1 NON 0.2100
120
+ 108 H41 38.7934 13.8934 22.9320 H 1 NON 0.2095
121
+ 109 H42 41.5564 11.4261 18.0479 H 1 NON 0.0671
122
+ 110 H43 43.4095 13.2620 19.6368 H 1 NON 0.0648
123
+ 111 H44 42.6355 13.4159 16.6886 H 1 NON 0.0651
124
+ 112 H45 41.8774 15.2476 19.0227 H 1 NON 0.0647
125
+ 113 H46 40.8049 15.2437 16.1635 H 1 NON 0.0584
126
+ 114 H47 42.1600 16.2953 16.6967 H 1 NON 0.0584
127
+ 115 H48 40.8588 13.4232 20.2463 H 1 NON 0.0938
128
+ 116 H49 42.2772 11.5583 20.7914 H 1 NON 0.2101
129
+ 117 H50 44.2058 11.1983 18.9376 H 1 NON 0.2100
130
+ 118 H51 39.5474 16.2368 17.8118 H 1 NON 0.2095
131
+ 119 H52 46.1659 16.0203 17.1613 H 1 NON 0.0671
132
+ 120 H53 46.1564 15.5026 14.1634 H 1 NON 0.0648
133
+ 121 H54 48.0986 14.4069 16.2393 H 1 NON 0.0647
134
+ 122 H55 45.8638 12.9814 14.7377 H 1 NON 0.0647
135
+ 123 H56 48.0318 11.7083 15.1834 H 1 NON 0.0584
136
+ 124 H57 46.5212 10.9907 15.8391 H 1 NON 0.0584
137
+ 125 H58 44.1710 14.3457 15.5524 H 1 NON 0.0938
138
+ 126 H59 44.1933 17.0464 16.6297 H 1 NON 0.2101
139
+ 127 H60 48.0513 16.7224 15.9175 H 1 NON 0.2100
140
+ 128 H61 47.7205 13.8866 13.4618 H 1 NON 0.2100
141
+ 129 H62 47.0647 11.9797 17.8387 H 1 NON 0.2095
142
+ @<TRIPOS>BOND
143
+ 1 2 1 1
144
+ 2 1 7 1
145
+ 3 11 1 1
146
+ 4 3 2 1
147
+ 5 2 8 1
148
+ 6 4 3 1
149
+ 7 3 9 1
150
+ 8 4 5 1
151
+ 9 10 4 1
152
+ 10 5 6 1
153
+ 11 5 11 1
154
+ 12 6 12 1
155
+ 13 18 10 1
156
+ 14 14 13 1
157
+ 15 13 18 1
158
+ 16 13 19 1
159
+ 17 15 14 1
160
+ 18 14 20 1
161
+ 19 15 16 1
162
+ 20 21 15 1
163
+ 21 16 17 1
164
+ 22 16 22 1
165
+ 23 17 23 1
166
+ 24 22 18 1
167
+ 25 29 21 1
168
+ 26 25 24 1
169
+ 27 24 29 1
170
+ 28 24 30 1
171
+ 29 26 25 1
172
+ 30 25 31 1
173
+ 31 26 27 1
174
+ 32 32 26 1
175
+ 33 27 28 1
176
+ 34 27 33 1
177
+ 35 28 34 1
178
+ 36 33 29 1
179
+ 37 40 32 1
180
+ 38 36 35 1
181
+ 39 35 40 1
182
+ 40 35 41 1
183
+ 41 37 36 1
184
+ 42 36 42 1
185
+ 43 37 38 1
186
+ 44 43 37 1
187
+ 45 38 39 1
188
+ 46 38 44 1
189
+ 47 39 45 1
190
+ 48 44 40 1
191
+ 49 51 43 1
192
+ 50 47 46 1
193
+ 51 46 51 1
194
+ 52 46 52 1
195
+ 53 48 47 1
196
+ 54 47 53 1
197
+ 55 48 49 1
198
+ 56 54 48 1
199
+ 57 49 50 1
200
+ 58 49 55 1
201
+ 59 50 56 1
202
+ 60 55 51 1
203
+ 61 62 54 1
204
+ 62 57 58 1
205
+ 63 57 62 1
206
+ 64 57 63 1
207
+ 65 58 59 1
208
+ 66 58 64 1
209
+ 67 59 60 1
210
+ 68 59 65 1
211
+ 69 60 61 1
212
+ 70 60 66 1
213
+ 71 61 67 1
214
+ 72 62 66 1
215
+ 73 1 68 1
216
+ 74 2 69 1
217
+ 75 3 70 1
218
+ 76 4 71 1
219
+ 77 5 72 1
220
+ 78 6 73 1
221
+ 79 6 74 1
222
+ 80 7 75 1
223
+ 81 8 76 1
224
+ 82 9 77 1
225
+ 83 12 78 1
226
+ 84 13 79 1
227
+ 85 14 80 1
228
+ 86 15 81 1
229
+ 87 16 82 1
230
+ 88 17 83 1
231
+ 89 17 84 1
232
+ 90 18 85 1
233
+ 91 19 86 1
234
+ 92 20 87 1
235
+ 93 23 88 1
236
+ 94 24 89 1
237
+ 95 25 90 1
238
+ 96 26 91 1
239
+ 97 27 92 1
240
+ 98 28 93 1
241
+ 99 28 94 1
242
+ 100 29 95 1
243
+ 101 30 96 1
244
+ 102 31 97 1
245
+ 103 34 98 1
246
+ 104 35 99 1
247
+ 105 36 100 1
248
+ 106 37 101 1
249
+ 107 38 102 1
250
+ 108 39 103 1
251
+ 109 39 104 1
252
+ 110 40 105 1
253
+ 111 41 106 1
254
+ 112 42 107 1
255
+ 113 45 108 1
256
+ 114 46 109 1
257
+ 115 47 110 1
258
+ 116 48 111 1
259
+ 117 49 112 1
260
+ 118 50 113 1
261
+ 119 50 114 1
262
+ 120 51 115 1
263
+ 121 52 116 1
264
+ 122 53 117 1
265
+ 123 56 118 1
266
+ 124 57 119 1
267
+ 125 58 120 1
268
+ 126 59 121 1
269
+ 127 60 122 1
270
+ 128 61 123 1
271
+ 129 61 124 1
272
+ 130 62 125 1
273
+ 131 63 126 1
274
+ 132 64 127 1
275
+ 133 65 128 1
276
+ 134 67 129 1
277
+ @<TRIPOS>SUBSTRUCTURE
278
+ 1 NON 1
279
+
1gwm/1gwm_ligand.sdf ADDED
@@ -0,0 +1,269 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1gwm_ligand
2
+ -I-interpret-
3
+
4
+ 129134 0 0 0 0 0 0 0 0999 V2000
5
+ 25.5600 8.2280 32.3120 C 0 0 0 0 0
6
+ 26.6230 9.3010 32.4840 C 0 0 0 0 0
7
+ 27.0380 9.8300 31.1160 C 0 0 0 0 0
8
+ 27.4220 8.6830 30.2190 C 0 0 0 0 0
9
+ 26.2730 7.7340 30.0740 C 0 0 0 0 0
10
+ 26.5920 6.6530 29.0400 C 0 0 0 0 0
11
+ 24.3810 8.7960 31.8180 O 0 0 0 0 0
12
+ 26.1600 10.3900 33.2630 O 0 0 0 0 0
13
+ 28.1260 10.7160 31.2430 O 0 0 0 0 0
14
+ 27.5820 9.2020 28.9190 O 0 0 0 0 0
15
+ 26.0790 7.2640 31.3880 O 0 0 0 0 0
16
+ 27.6620 5.9810 29.6430 O 0 0 0 0 0
17
+ 28.8520 8.3410 26.7660 C 0 0 0 0 0
18
+ 30.2720 8.6080 26.1850 C 0 0 0 0 0
19
+ 30.9030 9.9510 26.6530 C 0 0 0 0 0
20
+ 30.8230 10.0220 28.1910 C 0 0 0 0 0
21
+ 31.4820 11.2670 28.7540 C 0 0 0 0 0
22
+ 28.7930 8.7350 28.2850 C 0 0 0 0 0
23
+ 28.4730 6.9810 26.4700 O 0 0 0 0 0
24
+ 30.1980 8.4700 24.7750 O 0 0 0 0 0
25
+ 32.3120 10.1200 26.3310 O 0 0 0 0 0
26
+ 29.4900 9.9080 28.6670 O 0 0 0 0 0
27
+ 30.8340 12.4240 28.2820 O 0 0 0 0 0
28
+ 34.2070 11.2960 25.5310 C 0 0 0 0 0
29
+ 34.7790 12.1240 24.3900 C 0 0 0 0 0
30
+ 34.3730 11.5690 23.0180 C 0 0 0 0 0
31
+ 32.8650 11.3790 22.9880 C 0 0 0 0 0
32
+ 32.3490 10.7630 21.6870 C 0 0 0 0 0
33
+ 32.7230 11.0820 25.3300 C 0 0 0 0 0
34
+ 34.4700 11.9180 26.7840 O 0 0 0 0 0
35
+ 36.1750 12.1850 24.5460 O 0 0 0 0 0
36
+ 34.7150 12.4820 21.9890 O 0 0 0 0 0
37
+ 32.5120 10.5260 24.0560 O 0 0 0 0 0
38
+ 33.0490 9.5980 21.3190 O 0 0 0 0 0
39
+ 35.8640 12.9020 19.9160 C 0 0 0 0 0
40
+ 37.1290 12.4950 19.1540 C 0 0 0 0 0
41
+ 38.3790 12.6990 20.0110 C 0 0 0 0 0
42
+ 38.1890 11.9760 21.3400 C 0 0 0 0 0
43
+ 39.3480 12.1370 22.3080 C 0 0 0 0 0
44
+ 35.8480 12.1310 21.2200 C 0 0 0 0 0
45
+ 34.6970 12.6820 19.1500 O 0 0 0 0 0
46
+ 37.2880 13.2690 17.9950 O 0 0 0 0 0
47
+ 39.5000 12.1270 19.3370 O 0 0 0 0 0
48
+ 37.0090 12.4350 21.9630 O 0 0 0 0 0
49
+ 39.5750 13.5070 22.5550 O 0 0 0 0 0
50
+ 41.8160 11.9900 18.9560 C 0 0 0 0 0
51
+ 43.0800 12.7870 18.7010 C 0 0 0 0 0
52
+ 42.8260 13.8790 17.6680 C 0 0 0 0 0
53
+ 41.6380 14.7320 18.0810 C 0 0 0 0 0
54
+ 41.2550 15.7620 17.0230 C 0 0 0 0 0
55
+ 40.6780 12.9220 19.2840 C 0 0 0 0 0
56
+ 42.0560 11.0800 20.0010 O 0 0 0 0 0
57
+ 44.0780 11.8600 18.2680 O 0 0 0 0 0
58
+ 43.9530 14.7590 17.5840 O 0 0 0 0 0
59
+ 40.5040 13.8830 18.2580 O 0 0 0 0 0
60
+ 40.3330 16.6920 17.5320 O 0 0 0 0 0
61
+ 45.6340 15.7960 16.2250 C 0 0 0 0 0
62
+ 46.6750 15.5710 15.1310 C 0 0 0 0 0
63
+ 47.4500 14.2800 15.3600 C 0 0 0 0 0
64
+ 46.4840 13.1300 15.6340 C 0 0 0 0 0
65
+ 47.2220 11.8350 15.9170 C 0 0 0 0 0
66
+ 44.7830 14.5510 16.4430 C 0 0 0 0 0
67
+ 44.7970 16.8950 15.9120 O 0 0 0 0 0
68
+ 47.5840 16.6700 15.0920 O 0 0 0 0 0
69
+ 48.2700 14.0090 14.2270 O 0 0 0 0 0
70
+ 45.6310 13.4610 16.7210 O 0 0 0 0 0
71
+ 47.7640 11.8710 17.2050 O 0 0 0 0 0
72
+ 25.3244 7.7551 33.2654 H 0 0 0 0 0
73
+ 27.4667 8.8423 32.9997 H 0 0 0 0 0
74
+ 26.1954 10.3655 30.6786 H 0 0 0 0 0
75
+ 28.3074 8.1996 30.6319 H 0 0 0 0 0
76
+ 25.3560 8.1787 29.6874 H 0 0 0 0 0
77
+ 26.8336 7.0545 28.0559 H 0 0 0 0 0
78
+ 25.7447 6.0043 28.8178 H 0 0 0 0 0
79
+ 24.0478 9.4384 32.4488 H 0 0 0 0 0
80
+ 25.8944 10.0724 34.1291 H 0 0 0 0 0
81
+ 27.8778 11.4458 31.8153 H 0 0 0 0 0
82
+ 27.9520 5.2659 29.0719 H 0 0 0 0 0
83
+ 28.1050 8.9768 26.2908 H 0 0 0 0 0
84
+ 30.9667 7.8685 26.5831 H 0 0 0 0 0
85
+ 30.3401 10.7234 26.1290 H 0 0 0 0 0
86
+ 31.3844 9.1604 28.5524 H 0 0 0 0 0
87
+ 32.5244 11.2904 28.4364 H 0 0 0 0 0
88
+ 31.4149 11.2422 29.8416 H 0 0 0 0 0
89
+ 29.1343 7.7401 28.5710 H 0 0 0 0 0
90
+ 27.5979 6.8093 26.8255 H 0 0 0 0 0
91
+ 31.0640 8.6304 24.3930 H 0 0 0 0 0
92
+ 31.2630 13.2012 28.6473 H 0 0 0 0 0
93
+ 34.6948 10.3212 25.5340 H 0 0 0 0 0
94
+ 34.3670 13.1324 24.4287 H 0 0 0 0 0
95
+ 34.8941 10.6249 22.8590 H 0 0 0 0 0
96
+ 32.4120 12.3669 23.0715 H 0 0 0 0 0
97
+ 32.4839 11.4979 20.8934 H 0 0 0 0 0
98
+ 31.3044 10.4908 21.8381 H 0 0 0 0 0
99
+ 32.1668 12.0157 25.4133 H 0 0 0 0 0
100
+ 34.1020 11.3814 27.4899 H 0 0 0 0 0
101
+ 36.5531 12.7049 23.8330 H 0 0 0 0 0
102
+ 32.6866 9.2537 20.4994 H 0 0 0 0 0
103
+ 35.8761 13.9724 20.1216 H 0 0 0 0 0
104
+ 37.0128 11.4420 18.8975 H 0 0 0 0 0
105
+ 38.5444 13.7629 20.1808 H 0 0 0 0 0
106
+ 38.1286 10.9151 21.0971 H 0 0 0 0 0
107
+ 40.2449 11.6948 21.8742 H 0 0 0 0 0
108
+ 39.1076 11.6360 23.2457 H 0 0 0 0 0
109
+ 35.8134 11.0660 20.9904 H 0 0 0 0 0
110
+ 33.9272 12.9477 19.6583 H 0 0 0 0 0
111
+ 38.0856 12.9957 17.5360 H 0 0 0 0 0
112
+ 40.3082 13.6034 23.1671 H 0 0 0 0 0
113
+ 41.5352 11.4303 18.0638 H 0 0 0 0 0
114
+ 43.4160 13.2963 19.6042 H 0 0 0 0 0
115
+ 42.6419 13.3866 16.7132 H 0 0 0 0 0
116
+ 41.9242 15.2538 18.9942 H 0 0 0 0 0
117
+ 40.7976 15.2429 16.1807 H 0 0 0 0 0
118
+ 42.1540 16.2956 16.7144 H 0 0 0 0 0
119
+ 40.8812 13.4392 20.2217 H 0 0 0 0 0
120
+ 41.2599 10.5706 20.1693 H 0 0 0 0 0
121
+ 44.8970 12.3304 18.0959 H 0 0 0 0 0
122
+ 40.1096 17.3269 16.8475 H 0 0 0 0 0
123
+ 46.1757 16.0144 17.1453 H 0 0 0 0 0
124
+ 46.1490 15.4916 14.1796 H 0 0 0 0 0
125
+ 48.0944 14.3891 16.2323 H 0 0 0 0 0
126
+ 45.8822 12.9761 14.7383 H 0 0 0 0 0
127
+ 48.0257 11.7120 15.1910 H 0 0 0 0 0
128
+ 46.5259 10.9996 15.8420 H 0 0 0 0 0
129
+ 44.1819 14.3544 15.5553 H 0 0 0 0 0
130
+ 44.1529 17.0152 16.6136 H 0 0 0 0 0
131
+ 48.2349 16.5211 14.4022 H 0 0 0 0 0
132
+ 48.7574 13.1950 14.3735 H 0 0 0 0 0
133
+ 48.2294 11.0494 17.3782 H 0 0 0 0 0
134
+ 2 1 1 0 0 0
135
+ 1 7 1 0 0 0
136
+ 11 1 1 0 0 0
137
+ 3 2 1 0 0 0
138
+ 2 8 1 0 0 0
139
+ 4 3 1 0 0 0
140
+ 3 9 1 0 0 0
141
+ 4 5 1 0 0 0
142
+ 10 4 1 0 0 0
143
+ 5 6 1 0 0 0
144
+ 5 11 1 0 0 0
145
+ 6 12 1 0 0 0
146
+ 18 10 1 0 0 0
147
+ 14 13 1 0 0 0
148
+ 13 18 1 0 0 0
149
+ 13 19 1 0 0 0
150
+ 15 14 1 0 0 0
151
+ 14 20 1 0 0 0
152
+ 15 16 1 0 0 0
153
+ 21 15 1 0 0 0
154
+ 16 17 1 0 0 0
155
+ 16 22 1 0 0 0
156
+ 17 23 1 0 0 0
157
+ 22 18 1 0 0 0
158
+ 29 21 1 0 0 0
159
+ 25 24 1 0 0 0
160
+ 24 29 1 0 0 0
161
+ 24 30 1 0 0 0
162
+ 26 25 1 0 0 0
163
+ 25 31 1 0 0 0
164
+ 26 27 1 0 0 0
165
+ 32 26 1 0 0 0
166
+ 27 28 1 0 0 0
167
+ 27 33 1 0 0 0
168
+ 28 34 1 0 0 0
169
+ 33 29 1 0 0 0
170
+ 40 32 1 0 0 0
171
+ 36 35 1 0 0 0
172
+ 35 40 1 0 0 0
173
+ 35 41 1 0 0 0
174
+ 37 36 1 0 0 0
175
+ 36 42 1 0 0 0
176
+ 37 38 1 0 0 0
177
+ 43 37 1 0 0 0
178
+ 38 39 1 0 0 0
179
+ 38 44 1 0 0 0
180
+ 39 45 1 0 0 0
181
+ 44 40 1 0 0 0
182
+ 51 43 1 0 0 0
183
+ 47 46 1 0 0 0
184
+ 46 51 1 0 0 0
185
+ 46 52 1 0 0 0
186
+ 48 47 1 0 0 0
187
+ 47 53 1 0 0 0
188
+ 48 49 1 0 0 0
189
+ 54 48 1 0 0 0
190
+ 49 50 1 0 0 0
191
+ 49 55 1 0 0 0
192
+ 50 56 1 0 0 0
193
+ 55 51 1 0 0 0
194
+ 62 54 1 0 0 0
195
+ 57 58 1 0 0 0
196
+ 57 62 1 0 0 0
197
+ 57 63 1 0 0 0
198
+ 58 59 1 0 0 0
199
+ 58 64 1 0 0 0
200
+ 59 60 1 0 0 0
201
+ 59 65 1 0 0 0
202
+ 60 61 1 0 0 0
203
+ 60 66 1 0 0 0
204
+ 61 67 1 0 0 0
205
+ 62 66 1 0 0 0
206
+ 1 68 1 0 0 0
207
+ 2 69 1 0 0 0
208
+ 3 70 1 0 0 0
209
+ 4 71 1 0 0 0
210
+ 5 72 1 0 0 0
211
+ 6 73 1 0 0 0
212
+ 6 74 1 0 0 0
213
+ 7 75 1 0 0 0
214
+ 8 76 1 0 0 0
215
+ 9 77 1 0 0 0
216
+ 12 78 1 0 0 0
217
+ 13 79 1 0 0 0
218
+ 14 80 1 0 0 0
219
+ 15 81 1 0 0 0
220
+ 16 82 1 0 0 0
221
+ 17 83 1 0 0 0
222
+ 17 84 1 0 0 0
223
+ 18 85 1 0 0 0
224
+ 19 86 1 0 0 0
225
+ 20 87 1 0 0 0
226
+ 23 88 1 0 0 0
227
+ 24 89 1 0 0 0
228
+ 25 90 1 0 0 0
229
+ 26 91 1 0 0 0
230
+ 27 92 1 0 0 0
231
+ 28 93 1 0 0 0
232
+ 28 94 1 0 0 0
233
+ 29 95 1 0 0 0
234
+ 30 96 1 0 0 0
235
+ 31 97 1 0 0 0
236
+ 34 98 1 0 0 0
237
+ 35 99 1 0 0 0
238
+ 36100 1 0 0 0
239
+ 37101 1 0 0 0
240
+ 38102 1 0 0 0
241
+ 39103 1 0 0 0
242
+ 39104 1 0 0 0
243
+ 40105 1 0 0 0
244
+ 41106 1 0 0 0
245
+ 42107 1 0 0 0
246
+ 45108 1 0 0 0
247
+ 46109 1 0 0 0
248
+ 47110 1 0 0 0
249
+ 48111 1 0 0 0
250
+ 49112 1 0 0 0
251
+ 50113 1 0 0 0
252
+ 50114 1 0 0 0
253
+ 51115 1 0 0 0
254
+ 52116 1 0 0 0
255
+ 53117 1 0 0 0
256
+ 56118 1 0 0 0
257
+ 57119 1 0 0 0
258
+ 58120 1 0 0 0
259
+ 59121 1 0 0 0
260
+ 60122 1 0 0 0
261
+ 61123 1 0 0 0
262
+ 61124 1 0 0 0
263
+ 62125 1 0 0 0
264
+ 63126 1 0 0 0
265
+ 64127 1 0 0 0
266
+ 65128 1 0 0 0
267
+ 67129 1 0 0 0
268
+ M END
269
+ $$$$
1gwm/1gwm_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1gwm/1gwm_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1jws/1jws_ligand.mol2 ADDED
@@ -0,0 +1,471 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1jws_ligand
7
+ 227 228 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N -17.3320 37.1360 20.9390 N.4 1 PRO 0.2461
14
+ 2 CA -17.4920 38.5250 20.4470 C.3 1 PRO 0.0670
15
+ 3 C -18.2330 38.5170 19.1190 C.2 1 PRO 0.2268
16
+ 4 O -17.8960 37.7400 18.2210 O.2 1 PRO -0.3907
17
+ 5 CB -16.0920 39.0990 20.3000 C.3 1 PRO 0.0127
18
+ 6 CG -15.3540 38.3240 21.3800 C.3 1 PRO -0.0053
19
+ 7 CD -15.9190 36.8910 21.2750 C.3 1 PRO -0.0313
20
+ 8 N -19.2310 39.3920 18.9960 N.am 1 LYS -0.2610
21
+ 9 CA -20.0380 39.4440 17.7860 C.3 1 LYS 0.1311
22
+ 10 C -20.0460 40.7670 17.0120 C.2 1 LYS 0.2040
23
+ 11 O -20.3880 41.8210 17.5520 O.2 1 LYS -0.3944
24
+ 12 CB -21.4770 39.0660 18.1260 C.3 1 LYS -0.0122
25
+ 13 CG -22.3230 38.7480 16.9080 C.3 1 LYS -0.0440
26
+ 14 CD -22.7530 37.2730 16.9120 C.3 1 LYS -0.0124
27
+ 15 CE -23.0200 36.7640 15.4850 C.3 1 LYS -0.0354
28
+ 16 NZ -23.6240 35.3750 15.4970 N.4 1 LYS 0.2185
29
+ 17 N -19.6820 40.6920 15.7340 N.am 1 TYR -0.2621
30
+ 18 CA -19.6750 41.8640 14.8690 C.3 1 TYR 0.1390
31
+ 19 C -21.1110 42.2650 14.6100 C.2 1 TYR 0.2057
32
+ 20 O -21.9680 41.4170 14.3900 O.2 1 TYR -0.3942
33
+ 21 CB -18.9870 41.5540 13.5370 C.3 1 TYR 0.0163
34
+ 22 CG -17.4890 41.7640 13.5550 C.ar 1 TYR -0.0493
35
+ 23 CD1 -16.9460 43.0390 13.6890 C.ar 1 TYR -0.0685
36
+ 24 CD2 -16.6090 40.6880 13.4410 C.ar 1 TYR -0.0685
37
+ 25 CE1 -15.5660 43.2410 13.7100 C.ar 1 TYR -0.0398
38
+ 26 CE2 -15.2190 40.8810 13.4590 C.ar 1 TYR -0.0398
39
+ 27 CZ -14.7090 42.1590 13.5950 C.ar 1 TYR 0.0805
40
+ 28 OH -13.3490 42.3600 13.6340 O.3 1 TYR -0.3376
41
+ 29 N -21.3780 43.5600 14.6390 N.am 1 VAL -0.2633
42
+ 30 CA -22.7270 44.0420 14.4020 C.3 1 VAL 0.1333
43
+ 31 C -22.7650 44.9090 13.1630 C.2 1 VAL 0.2041
44
+ 32 O -21.8110 45.6270 12.8740 O.2 1 VAL -0.3944
45
+ 33 CB -23.2260 44.8630 15.5790 C.3 1 VAL -0.0063
46
+ 34 CG1 -24.6550 45.2600 15.3430 C.3 1 VAL -0.0584
47
+ 35 CG2 -23.0970 44.0580 16.8630 C.3 1 VAL -0.0584
48
+ 36 N -23.8670 44.8510 12.4290 N.am 1 LYS -0.2637
49
+ 37 CA -23.9860 45.6480 11.2120 C.3 1 LYS 0.1310
50
+ 38 C -24.8780 46.8630 11.3840 C.2 1 LYS 0.2039
51
+ 39 O -25.6310 46.9660 12.3510 O.2 1 LYS -0.3944
52
+ 40 CB -24.5730 44.8070 10.0760 C.3 1 LYS -0.0122
53
+ 41 CG -26.0660 44.6160 10.1770 C.3 1 LYS -0.0440
54
+ 42 CD -26.6350 44.1290 8.8750 C.3 1 LYS -0.0124
55
+ 43 CE -28.1500 44.2150 8.8780 C.3 1 LYS -0.0354
56
+ 44 NZ -28.7520 43.2950 9.8640 N.4 1 LYS 0.2185
57
+ 45 N -24.7880 47.7790 10.4280 N.am 1 GLN -0.2636
58
+ 46 CA -25.6420 48.9630 10.4150 C.3 1 GLN 0.1330
59
+ 47 C -26.7010 48.5940 9.4030 C.2 1 GLN 0.2042
60
+ 48 O -26.3790 48.0340 8.3630 O.2 1 GLN -0.3944
61
+ 49 CB -24.8850 50.1940 9.9280 C.3 1 GLN 0.0045
62
+ 50 CG -24.2260 51.0170 11.0270 C.3 1 GLN 0.0412
63
+ 51 CD -25.2350 51.5720 12.0230 C.2 1 GLN 0.1737
64
+ 52 OE1 -25.7460 50.8460 12.8790 O.2 1 GLN -0.3973
65
+ 53 NE2 -25.5370 52.8650 11.9060 N.am 1 GLN -0.3009
66
+ 54 N -27.9630 48.8710 9.6990 N.am 1 ASN -0.2616
67
+ 55 CA -29.0120 48.5290 8.7480 C.3 1 ASN 0.1476
68
+ 56 C -29.0790 49.5770 7.6460 C.2 1 ASN 0.2063
69
+ 57 O -28.9060 50.7680 7.9050 O.2 1 ASN -0.3942
70
+ 58 CB -30.3670 48.4290 9.4470 C.3 1 ASN 0.0773
71
+ 59 CG -30.3230 47.5430 10.6730 C.2 1 ASN 0.1780
72
+ 60 OD1 -29.5560 46.5820 10.7340 O.2 1 ASN -0.3970
73
+ 61 ND2 -31.1570 47.8550 11.6560 N.am 1 ASN -0.3007
74
+ 62 N -29.3100 49.1290 6.4150 N.am 1 THR -0.2612
75
+ 63 CA -29.4100 50.0510 5.2900 C.3 1 THR 0.1565
76
+ 64 C -30.7890 50.7100 5.2830 C.2 1 THR 0.2065
77
+ 65 O -31.8190 50.0570 5.4800 O.2 1 THR -0.3943
78
+ 66 CB -29.1720 49.3380 3.9250 C.3 1 THR 0.0924
79
+ 67 OG1 -30.0300 48.2050 3.8170 O.3 1 THR -0.3874
80
+ 68 CG2 -27.7590 48.8500 3.8150 C.3 1 THR -0.0346
81
+ 69 N -30.7960 52.0170 5.0820 N.am 1 LEU -0.2636
82
+ 70 CA -32.0400 52.7610 5.0440 C.3 1 LEU 0.1312
83
+ 71 C -32.5920 52.7620 3.6350 C.2 1 LEU 0.2039
84
+ 72 O -31.8490 52.6910 2.6630 O.2 1 LEU -0.3944
85
+ 73 CB -31.7970 54.2040 5.4880 C.3 1 LEU -0.0101
86
+ 74 CG -31.3700 54.3670 6.9450 C.3 1 LEU -0.0425
87
+ 75 CD1 -30.9750 55.8110 7.2040 C.3 1 LEU -0.0625
88
+ 76 CD2 -32.5140 53.9330 7.8530 C.3 1 LEU -0.0625
89
+ 77 N -33.9050 52.8330 3.5260 N.am 1 LYS -0.2637
90
+ 78 CA -34.5320 52.8900 2.2120 C.3 1 LYS 0.1310
91
+ 79 C -34.5710 54.3550 1.7470 C.2 1 LYS 0.2039
92
+ 80 O -34.8510 55.2600 2.5350 O.2 1 LYS -0.3944
93
+ 81 CB -35.9590 52.3480 2.2700 C.3 1 LYS -0.0122
94
+ 82 CG -36.5830 52.0320 0.9060 C.3 1 LYS -0.0440
95
+ 83 CD -38.0440 51.5580 1.0910 C.3 1 LYS -0.0124
96
+ 84 CE -38.2390 50.6700 2.3810 C.3 1 LYS -0.0354
97
+ 85 NZ -37.8830 51.3310 3.7220 N.4 1 LYS 0.2185
98
+ 86 N -34.2870 54.5640 0.4660 N.am 1 LEU -0.2637
99
+ 87 CA -34.2870 55.8920 -0.1040 C.3 1 LEU 0.1312
100
+ 88 C -35.6830 56.5040 -0.1500 C.2 1 LEU 0.2039
101
+ 89 O -36.6970 55.8060 -0.0470 O.2 1 LEU -0.3944
102
+ 90 CB -33.6970 55.8620 -1.5100 C.3 1 LEU -0.0101
103
+ 91 CG -32.2160 55.5010 -1.6240 C.3 1 LEU -0.0425
104
+ 92 CD1 -31.7440 55.7200 -3.0600 C.3 1 LEU -0.0625
105
+ 93 CD2 -31.3990 56.3600 -0.6770 C.3 1 LEU -0.0625
106
+ 94 N -35.7100 57.8250 -0.2980 N.am 1 ALA -0.2640
107
+ 95 CA -36.9470 58.5850 -0.3740 C.3 1 ALA 0.1282
108
+ 96 C -37.6580 58.2570 -1.6680 C.2 1 ALA 0.2031
109
+ 97 O -37.0530 58.2570 -2.7400 O.2 1 ALA -0.3944
110
+ 98 CB -36.6470 60.0810 -0.3140 C.3 1 ALA -0.0244
111
+ 99 N -38.9520 57.9910 -1.5520 N.am 1 THR -0.2670
112
+ 100 CA -39.7810 57.6570 -2.6990 C.3 1 THR 0.1198
113
+ 101 C -40.9570 58.6190 -2.8460 C.2 1 THR 0.0626
114
+ 102 O -41.1100 59.1820 -3.9540 O.co2 1 THR -0.5665
115
+ 103 CB -40.3370 56.2330 -2.5730 C.3 1 THR 0.0869
116
+ 104 OG1 -39.2620 55.2930 -2.6870 O.3 1 THR -0.3880
117
+ 105 CG2 -41.3750 55.9690 -3.6580 C.3 1 THR -0.0352
118
+ 106 OXT -41.7160 58.7800 -1.8580 O.co2 1 THR -0.5665
119
+ 107 H1 -17.6231 36.4903 20.2218 H 1 PRO 0.2035
120
+ 108 H2 -17.9001 37.0036 21.7610 H 1 PRO 0.2035
121
+ 109 H3 -18.0629 39.1203 21.1748 H 1 PRO 0.1099
122
+ 110 H4 -16.0753 40.1814 20.4950 H 1 PRO 0.0347
123
+ 111 H5 -15.6751 38.8997 19.3018 H 1 PRO 0.0347
124
+ 112 H6 -15.5566 38.7509 22.3733 H 1 PRO 0.0320
125
+ 113 H7 -14.2702 38.3302 21.1924 H 1 PRO 0.0320
126
+ 114 H8 -15.4138 36.3205 20.4817 H 1 PRO 0.0814
127
+ 115 H9 -15.8237 36.3541 22.2303 H 1 PRO 0.0814
128
+ 116 H10 -19.4283 40.0225 19.7467 H 1 LYS 0.1884
129
+ 117 H11 -19.6330 38.6814 17.1046 H 1 LYS 0.0800
130
+ 118 H12 -21.9407 39.9073 18.6619 H 1 LYS 0.0312
131
+ 119 H13 -21.4595 38.1806 18.7785 H 1 LYS 0.0312
132
+ 120 H14 -21.7372 38.9503 15.9992 H 1 LYS 0.0269
133
+ 121 H15 -23.2198 39.3850 16.9155 H 1 LYS 0.0269
134
+ 122 H16 -23.6723 37.1695 17.5070 H 1 LYS 0.0317
135
+ 123 H17 -21.9534 36.6680 17.3643 H 1 LYS 0.0317
136
+ 124 H18 -22.0699 36.7362 14.9314 H 1 LYS 0.0813
137
+ 125 H19 -23.7163 37.4525 14.9839 H 1 LYS 0.0813
138
+ 126 H20 -23.7865 35.0711 14.5497 H 1 LYS 0.1994
139
+ 127 H21 -24.4981 35.3930 15.9986 H 1 LYS 0.1994
140
+ 128 H22 -22.9894 34.7365 15.9505 H 1 LYS 0.1994
141
+ 129 H23 -19.4060 39.8076 15.3576 H 1 TYR 0.1885
142
+ 130 H24 -19.1428 42.6865 15.3693 H 1 TYR 0.0821
143
+ 131 H25 -19.4186 42.2073 12.7644 H 1 TYR 0.0453
144
+ 132 H26 -19.1859 40.5028 13.2813 H 1 TYR 0.0453
145
+ 133 H27 -17.6090 43.8919 13.7788 H 1 TYR 0.0530
146
+ 134 H28 -17.0058 39.6846 13.3366 H 1 TYR 0.0530
147
+ 135 H29 -15.1652 44.2426 13.8161 H 1 TYR 0.0525
148
+ 136 H30 -14.5494 40.0335 13.3669 H 1 TYR 0.0525
149
+ 137 H31 -13.1698 43.2880 13.7301 H 1 TYR 0.2458
150
+ 138 H32 -20.6442 44.2131 14.8258 H 1 VAL 0.1883
151
+ 139 H33 -23.3912 43.1769 14.2594 H 1 VAL 0.0802
152
+ 140 H34 -22.6137 45.7725 15.6676 H 1 VAL 0.0343
153
+ 141 H35 -25.0159 45.8544 16.1953 H 1 VAL 0.0234
154
+ 142 H36 -25.2739 44.3568 15.2376 H 1 VAL 0.0234
155
+ 143 H37 -24.7219 45.8597 14.4233 H 1 VAL 0.0234
156
+ 144 H38 -22.0443 43.7782 17.0161 H 1 VAL 0.0234
157
+ 145 H39 -23.7111 43.1484 16.7888 H 1 VAL 0.0234
158
+ 146 H40 -23.4423 44.6652 17.7127 H 1 VAL 0.0234
159
+ 147 H41 -24.6212 44.2578 12.7106 H 1 LYS 0.1883
160
+ 148 H42 -22.9794 45.9878 10.9270 H 1 LYS 0.0800
161
+ 149 H43 -24.0937 43.8171 10.0923 H 1 LYS 0.0312
162
+ 150 H44 -24.3499 45.3068 9.1218 H 1 LYS 0.0312
163
+ 151 H45 -26.5348 45.5763 10.4378 H 1 LYS 0.0269
164
+ 152 H46 -26.2819 43.8772 10.9628 H 1 LYS 0.0269
165
+ 153 H47 -26.3344 43.0823 8.7201 H 1 LYS 0.0317
166
+ 154 H48 -26.2411 44.7487 8.0560 H 1 LYS 0.0317
167
+ 155 H49 -28.5229 43.9559 7.8761 H 1 LYS 0.0813
168
+ 156 H50 -28.4472 45.2449 9.1249 H 1 LYS 0.0813
169
+ 157 H51 -29.7558 43.3818 9.8353 H 1 LYS 0.1994
170
+ 158 H52 -28.4209 43.5282 10.7871 H 1 LYS 0.1994
171
+ 159 H53 -28.4902 42.3471 9.6427 H 1 LYS 0.1994
172
+ 160 H54 -24.1172 47.6549 9.6968 H 1 GLN 0.1883
173
+ 161 H55 -26.0748 49.1555 11.4078 H 1 GLN 0.0801
174
+ 162 H56 -25.5949 50.8429 9.3941 H 1 GLN 0.0337
175
+ 163 H57 -24.0999 49.8600 9.2337 H 1 GLN 0.0337
176
+ 164 H58 -23.6881 51.8575 10.5642 H 1 GLN 0.0504
177
+ 165 H59 -23.5122 50.3776 11.5670 H 1 GLN 0.0504
178
+ 166 H60 -26.1938 53.2838 12.5331 H 1 GLN 0.1814
179
+ 167 H61 -25.1068 53.4162 11.1911 H 1 GLN 0.1814
180
+ 168 H62 -28.1928 49.3107 10.5672 H 1 ASN 0.1885
181
+ 169 H63 -28.7744 47.5539 8.2977 H 1 ASN 0.0826
182
+ 170 H64 -31.0996 48.0148 8.7387 H 1 ASN 0.0551
183
+ 171 H65 -30.6818 49.4379 9.7521 H 1 ASN 0.0551
184
+ 172 H66 -31.1731 47.3055 12.4914 H 1 ASN 0.1814
185
+ 173 H67 -31.7697 48.6397 11.5618 H 1 ASN 0.1814
186
+ 174 H68 -29.4165 48.1470 6.2591 H 1 THR 0.1884
187
+ 175 H69 -28.6438 50.8306 5.4127 H 1 THR 0.0826
188
+ 176 H70 -29.3824 50.0438 3.1080 H 1 THR 0.0639
189
+ 177 H71 -29.8807 47.7745 2.9835 H 1 THR 0.2101
190
+ 178 H72 -27.6177 48.3517 2.8446 H 1 THR 0.0257
191
+ 179 H73 -27.5531 48.1368 4.6267 H 1 THR 0.0257
192
+ 180 H74 -27.0692 49.7033 3.8929 H 1 THR 0.0257
193
+ 181 H75 -29.9297 52.4999 4.9542 H 1 LEU 0.1883
194
+ 182 H76 -32.7666 52.2881 5.7211 H 1 LEU 0.0800
195
+ 183 H77 -32.7297 54.7682 5.3405 H 1 LEU 0.0315
196
+ 184 H78 -31.0069 54.6286 4.8512 H 1 LEU 0.0315
197
+ 185 H79 -30.4996 53.7232 7.1396 H 1 LEU 0.0298
198
+ 186 H80 -30.6681 55.9244 8.2542 H 1 LEU 0.0232
199
+ 187 H81 -31.8331 56.4682 6.9998 H 1 LEU 0.0232
200
+ 188 H82 -30.1377 56.0859 6.5457 H 1 LEU 0.0232
201
+ 189 H83 -32.7742 52.8857 7.6398 H 1 LEU 0.0232
202
+ 190 H84 -33.3900 54.5728 7.6705 H 1 LEU 0.0232
203
+ 191 H85 -32.2038 54.0271 8.9041 H 1 LEU 0.0232
204
+ 192 H86 -34.4726 52.8478 4.3492 H 1 LYS 0.1883
205
+ 193 H87 -33.9442 52.2908 1.5011 H 1 LYS 0.0800
206
+ 194 H88 -36.5899 53.0982 2.7692 H 1 LYS 0.0312
207
+ 195 H89 -35.9496 51.4226 2.8645 H 1 LYS 0.0312
208
+ 196 H90 -36.0017 51.2380 0.4144 H 1 LYS 0.0269
209
+ 197 H91 -36.5698 52.9369 0.2807 H 1 LYS 0.0269
210
+ 198 H92 -38.3363 50.9675 0.2102 H 1 LYS 0.0317
211
+ 199 H93 -38.6931 52.4424 1.1715 H 1 LYS 0.0317
212
+ 200 H94 -37.6088 49.7752 2.2705 H 1 LYS 0.0813
213
+ 201 H95 -39.2965 50.3705 2.4252 H 1 LYS 0.0813
214
+ 202 H96 -38.0448 50.6774 4.4721 H 1 LYS 0.1994
215
+ 203 H97 -38.4587 52.1473 3.8576 H 1 LYS 0.1994
216
+ 204 H98 -36.9121 51.6018 3.7159 H 1 LYS 0.1994
217
+ 205 H99 -34.0677 53.7827 -0.1184 H 1 LEU 0.1883
218
+ 206 H100 -33.6536 56.5324 0.5274 H 1 LEU 0.0800
219
+ 207 H101 -33.8315 56.8613 -1.9496 H 1 LEU 0.0315
220
+ 208 H102 -34.2661 55.1244 -2.0949 H 1 LEU 0.0315
221
+ 209 H103 -32.0811 54.4425 -1.3569 H 1 LEU 0.0298
222
+ 210 H104 -30.6782 55.4596 -3.1394 H 1 LEU 0.0232
223
+ 211 H105 -31.8850 56.7756 -3.3354 H 1 LEU 0.0232
224
+ 212 H106 -32.3288 55.0825 -3.7395 H 1 LEU 0.0232
225
+ 213 H107 -31.7437 56.1978 0.3549 H 1 LEU 0.0232
226
+ 214 H108 -31.5242 57.4200 -0.9430 H 1 LEU 0.0232
227
+ 215 H109 -30.3369 56.0850 -0.7563 H 1 LEU 0.0232
228
+ 216 H110 -34.8417 58.3172 -0.3597 H 1 ALA 0.1883
229
+ 217 H111 -37.5923 58.3124 0.4741 H 1 ALA 0.0797
230
+ 218 H112 -37.5888 60.6464 -0.3722 H 1 ALA 0.0277
231
+ 219 H113 -35.9995 60.3593 -1.1585 H 1 ALA 0.0277
232
+ 220 H114 -36.1367 60.3150 0.6320 H 1 ALA 0.0277
233
+ 221 H115 -39.3719 58.0211 -0.6449 H 1 THR 0.1876
234
+ 222 H116 -39.1585 57.7185 -3.6038 H 1 THR 0.0752
235
+ 223 H117 -40.8133 56.1192 -1.5880 H 1 THR 0.0632
236
+ 224 H118 -39.6049 54.4105 -2.6091 H 1 THR 0.2100
237
+ 225 H119 -41.7627 54.9450 -3.5531 H 1 THR 0.0256
238
+ 226 H120 -40.9087 56.0849 -4.6475 H 1 THR 0.0256
239
+ 227 H121 -42.2025 56.6866 -3.5562 H 1 THR 0.0256
240
+ @<TRIPOS>BOND
241
+ 1 1 2 1
242
+ 2 1 7 1
243
+ 3 2 3 1
244
+ 4 2 5 1
245
+ 5 3 4 2
246
+ 6 3 8 am
247
+ 7 5 6 1
248
+ 8 6 7 1
249
+ 9 8 9 1
250
+ 10 9 10 1
251
+ 11 9 12 1
252
+ 12 10 11 2
253
+ 13 10 17 am
254
+ 14 12 13 1
255
+ 15 13 14 1
256
+ 16 14 15 1
257
+ 17 15 16 1
258
+ 18 17 18 1
259
+ 19 18 19 1
260
+ 20 18 21 1
261
+ 21 19 20 2
262
+ 22 19 29 am
263
+ 23 21 22 1
264
+ 24 22 23 ar
265
+ 25 22 24 ar
266
+ 26 23 25 ar
267
+ 27 24 26 ar
268
+ 28 25 27 ar
269
+ 29 26 27 ar
270
+ 30 27 28 1
271
+ 31 29 30 1
272
+ 32 30 31 1
273
+ 33 30 33 1
274
+ 34 31 32 2
275
+ 35 31 36 am
276
+ 36 33 34 1
277
+ 37 33 35 1
278
+ 38 36 37 1
279
+ 39 37 38 1
280
+ 40 37 40 1
281
+ 41 38 39 2
282
+ 42 38 45 am
283
+ 43 40 41 1
284
+ 44 41 42 1
285
+ 45 42 43 1
286
+ 46 43 44 1
287
+ 47 45 46 1
288
+ 48 46 47 1
289
+ 49 46 49 1
290
+ 50 47 48 2
291
+ 51 47 54 am
292
+ 52 49 50 1
293
+ 53 50 51 1
294
+ 54 51 52 2
295
+ 55 51 53 am
296
+ 56 54 55 1
297
+ 57 55 56 1
298
+ 58 55 58 1
299
+ 59 56 57 2
300
+ 60 56 62 am
301
+ 61 58 59 1
302
+ 62 59 60 2
303
+ 63 59 61 am
304
+ 64 62 63 1
305
+ 65 63 64 1
306
+ 66 63 66 1
307
+ 67 64 65 2
308
+ 68 64 69 am
309
+ 69 66 67 1
310
+ 70 66 68 1
311
+ 71 69 70 1
312
+ 72 70 71 1
313
+ 73 70 73 1
314
+ 74 71 72 2
315
+ 75 71 77 am
316
+ 76 73 74 1
317
+ 77 74 75 1
318
+ 78 74 76 1
319
+ 79 77 78 1
320
+ 80 78 79 1
321
+ 81 78 81 1
322
+ 82 79 80 2
323
+ 83 79 86 am
324
+ 84 81 82 1
325
+ 85 82 83 1
326
+ 86 83 84 1
327
+ 87 84 85 1
328
+ 88 86 87 1
329
+ 89 87 88 1
330
+ 90 87 90 1
331
+ 91 88 89 2
332
+ 92 88 94 am
333
+ 93 90 91 1
334
+ 94 91 92 1
335
+ 95 91 93 1
336
+ 96 94 95 1
337
+ 97 95 96 1
338
+ 98 95 98 1
339
+ 99 96 97 2
340
+ 100 96 99 am
341
+ 101 99 100 1
342
+ 102 100 101 1
343
+ 103 100 103 1
344
+ 104 101 102 ar
345
+ 105 101 106 ar
346
+ 106 103 104 1
347
+ 107 103 105 1
348
+ 108 1 107 1
349
+ 109 1 108 1
350
+ 110 2 109 1
351
+ 111 5 110 1
352
+ 112 5 111 1
353
+ 113 6 112 1
354
+ 114 6 113 1
355
+ 115 7 114 1
356
+ 116 7 115 1
357
+ 117 8 116 1
358
+ 118 9 117 1
359
+ 119 12 118 1
360
+ 120 12 119 1
361
+ 121 13 120 1
362
+ 122 13 121 1
363
+ 123 14 122 1
364
+ 124 14 123 1
365
+ 125 15 124 1
366
+ 126 15 125 1
367
+ 127 16 126 1
368
+ 128 16 127 1
369
+ 129 16 128 1
370
+ 130 17 129 1
371
+ 131 18 130 1
372
+ 132 21 131 1
373
+ 133 21 132 1
374
+ 134 23 133 1
375
+ 135 24 134 1
376
+ 136 25 135 1
377
+ 137 26 136 1
378
+ 138 28 137 1
379
+ 139 29 138 1
380
+ 140 30 139 1
381
+ 141 33 140 1
382
+ 142 34 141 1
383
+ 143 34 142 1
384
+ 144 34 143 1
385
+ 145 35 144 1
386
+ 146 35 145 1
387
+ 147 35 146 1
388
+ 148 36 147 1
389
+ 149 37 148 1
390
+ 150 40 149 1
391
+ 151 40 150 1
392
+ 152 41 151 1
393
+ 153 41 152 1
394
+ 154 42 153 1
395
+ 155 42 154 1
396
+ 156 43 155 1
397
+ 157 43 156 1
398
+ 158 44 157 1
399
+ 159 44 158 1
400
+ 160 44 159 1
401
+ 161 45 160 1
402
+ 162 46 161 1
403
+ 163 49 162 1
404
+ 164 49 163 1
405
+ 165 50 164 1
406
+ 166 50 165 1
407
+ 167 53 166 1
408
+ 168 53 167 1
409
+ 169 54 168 1
410
+ 170 55 169 1
411
+ 171 58 170 1
412
+ 172 58 171 1
413
+ 173 61 172 1
414
+ 174 61 173 1
415
+ 175 62 174 1
416
+ 176 63 175 1
417
+ 177 66 176 1
418
+ 178 67 177 1
419
+ 179 68 178 1
420
+ 180 68 179 1
421
+ 181 68 180 1
422
+ 182 69 181 1
423
+ 183 70 182 1
424
+ 184 73 183 1
425
+ 185 73 184 1
426
+ 186 74 185 1
427
+ 187 75 186 1
428
+ 188 75 187 1
429
+ 189 75 188 1
430
+ 190 76 189 1
431
+ 191 76 190 1
432
+ 192 76 191 1
433
+ 193 77 192 1
434
+ 194 78 193 1
435
+ 195 81 194 1
436
+ 196 81 195 1
437
+ 197 82 196 1
438
+ 198 82 197 1
439
+ 199 83 198 1
440
+ 200 83 199 1
441
+ 201 84 200 1
442
+ 202 84 201 1
443
+ 203 85 202 1
444
+ 204 85 203 1
445
+ 205 85 204 1
446
+ 206 86 205 1
447
+ 207 87 206 1
448
+ 208 90 207 1
449
+ 209 90 208 1
450
+ 210 91 209 1
451
+ 211 92 210 1
452
+ 212 92 211 1
453
+ 213 92 212 1
454
+ 214 93 213 1
455
+ 215 93 214 1
456
+ 216 93 215 1
457
+ 217 94 216 1
458
+ 218 95 217 1
459
+ 219 98 218 1
460
+ 220 98 219 1
461
+ 221 98 220 1
462
+ 222 99 221 1
463
+ 223 100 222 1
464
+ 224 103 223 1
465
+ 225 104 224 1
466
+ 226 105 225 1
467
+ 227 105 226 1
468
+ 228 105 227 1
469
+ @<TRIPOS>SUBSTRUCTURE
470
+ 1 PRO 1
471
+
1jws/1jws_ligand.sdf ADDED
@@ -0,0 +1,463 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1jws_ligand
2
+ -I-interpret-
3
+
4
+ 228229 0 0 0 0 0 0 0 0999 V2000
5
+ -17.3320 37.1360 20.9390 N 0 3 0 0 0
6
+ -17.4920 38.5250 20.4470 C 0 0 0 0 0
7
+ -18.2330 38.5170 19.1190 C 0 0 0 0 0
8
+ -17.8960 37.7400 18.2210 O 0 0 0 0 0
9
+ -16.0920 39.0990 20.3000 C 0 0 0 0 0
10
+ -15.3540 38.3240 21.3800 C 0 0 0 0 0
11
+ -15.9190 36.8910 21.2750 C 0 0 0 0 0
12
+ -19.2310 39.3920 18.9960 N 0 0 0 0 0
13
+ -20.0380 39.4440 17.7860 C 0 0 0 0 0
14
+ -20.0460 40.7670 17.0120 C 0 0 0 0 0
15
+ -20.3880 41.8210 17.5520 O 0 0 0 0 0
16
+ -21.4770 39.0660 18.1260 C 0 0 0 0 0
17
+ -22.3230 38.7480 16.9080 C 0 0 0 0 0
18
+ -22.7530 37.2730 16.9120 C 0 0 0 0 0
19
+ -23.0200 36.7640 15.4850 C 0 0 0 0 0
20
+ -23.6240 35.3750 15.4970 N 0 3 0 0 0
21
+ -19.6820 40.6920 15.7340 N 0 0 0 0 0
22
+ -19.6750 41.8640 14.8690 C 0 0 0 0 0
23
+ -21.1110 42.2650 14.6100 C 0 0 0 0 0
24
+ -21.9680 41.4170 14.3900 O 0 0 0 0 0
25
+ -18.9870 41.5540 13.5370 C 0 0 0 0 0
26
+ -17.4890 41.7640 13.5550 C 0 0 0 0 0
27
+ -16.9460 43.0390 13.6890 C 0 0 0 0 0
28
+ -16.6090 40.6880 13.4410 C 0 0 0 0 0
29
+ -15.5660 43.2410 13.7100 C 0 0 0 0 0
30
+ -15.2190 40.8810 13.4590 C 0 0 0 0 0
31
+ -14.7090 42.1590 13.5950 C 0 0 0 0 0
32
+ -13.3490 42.3600 13.6340 O 0 0 0 0 0
33
+ -21.3780 43.5600 14.6390 N 0 0 0 0 0
34
+ -22.7270 44.0420 14.4020 C 0 0 0 0 0
35
+ -22.7650 44.9090 13.1630 C 0 0 0 0 0
36
+ -21.8110 45.6270 12.8740 O 0 0 0 0 0
37
+ -23.2260 44.8630 15.5790 C 0 0 0 0 0
38
+ -24.6550 45.2600 15.3430 C 0 0 0 0 0
39
+ -23.0970 44.0580 16.8630 C 0 0 0 0 0
40
+ -23.8670 44.8510 12.4290 N 0 0 0 0 0
41
+ -23.9860 45.6480 11.2120 C 0 0 0 0 0
42
+ -24.8780 46.8630 11.3840 C 0 0 0 0 0
43
+ -25.6310 46.9660 12.3510 O 0 0 0 0 0
44
+ -24.5730 44.8070 10.0760 C 0 0 0 0 0
45
+ -26.0660 44.6160 10.1770 C 0 0 0 0 0
46
+ -26.6350 44.1290 8.8750 C 0 0 0 0 0
47
+ -28.1500 44.2150 8.8780 C 0 0 0 0 0
48
+ -28.7520 43.2950 9.8640 N 0 3 0 0 0
49
+ -24.7880 47.7790 10.4280 N 0 0 0 0 0
50
+ -25.6420 48.9630 10.4150 C 0 0 0 0 0
51
+ -26.7010 48.5940 9.4030 C 0 0 0 0 0
52
+ -26.3790 48.0340 8.3630 O 0 0 0 0 0
53
+ -24.8850 50.1940 9.9280 C 0 0 0 0 0
54
+ -24.2260 51.0170 11.0270 C 0 0 0 0 0
55
+ -25.2350 51.5720 12.0230 C 0 0 0 0 0
56
+ -25.7460 50.8460 12.8790 O 0 0 0 0 0
57
+ -25.5370 52.8650 11.9060 N 0 0 0 0 0
58
+ -27.9630 48.8710 9.6990 N 0 0 0 0 0
59
+ -29.0120 48.5290 8.7480 C 0 0 0 0 0
60
+ -29.0790 49.5770 7.6460 C 0 0 0 0 0
61
+ -28.9060 50.7680 7.9050 O 0 0 0 0 0
62
+ -30.3670 48.4290 9.4470 C 0 0 0 0 0
63
+ -30.3230 47.5430 10.6730 C 0 0 0 0 0
64
+ -29.5560 46.5820 10.7340 O 0 0 0 0 0
65
+ -31.1570 47.8550 11.6560 N 0 0 0 0 0
66
+ -29.3100 49.1290 6.4150 N 0 0 0 0 0
67
+ -29.4100 50.0510 5.2900 C 0 0 0 0 0
68
+ -30.7890 50.7100 5.2830 C 0 0 0 0 0
69
+ -31.8190 50.0570 5.4800 O 0 0 0 0 0
70
+ -29.1720 49.3380 3.9250 C 0 0 0 0 0
71
+ -30.0300 48.2050 3.8170 O 0 0 0 0 0
72
+ -27.7590 48.8500 3.8150 C 0 0 0 0 0
73
+ -30.7960 52.0170 5.0820 N 0 0 0 0 0
74
+ -32.0400 52.7610 5.0440 C 0 0 0 0 0
75
+ -32.5920 52.7620 3.6350 C 0 0 0 0 0
76
+ -31.8490 52.6910 2.6630 O 0 0 0 0 0
77
+ -31.7970 54.2040 5.4880 C 0 0 0 0 0
78
+ -31.3700 54.3670 6.9450 C 0 0 0 0 0
79
+ -30.9750 55.8110 7.2040 C 0 0 0 0 0
80
+ -32.5140 53.9330 7.8530 C 0 0 0 0 0
81
+ -33.9050 52.8330 3.5260 N 0 0 0 0 0
82
+ -34.5320 52.8900 2.2120 C 0 0 0 0 0
83
+ -34.5710 54.3550 1.7470 C 0 0 0 0 0
84
+ -34.8510 55.2600 2.5350 O 0 0 0 0 0
85
+ -35.9590 52.3480 2.2700 C 0 0 0 0 0
86
+ -36.5830 52.0320 0.9060 C 0 0 0 0 0
87
+ -38.0440 51.5580 1.0910 C 0 0 0 0 0
88
+ -38.2390 50.6700 2.3810 C 0 0 0 0 0
89
+ -37.8830 51.3310 3.7220 N 0 3 0 0 0
90
+ -34.2870 54.5640 0.4660 N 0 0 0 0 0
91
+ -34.2870 55.8920 -0.1040 C 0 0 0 0 0
92
+ -35.6830 56.5040 -0.1500 C 0 0 0 0 0
93
+ -36.6970 55.8060 -0.0470 O 0 0 0 0 0
94
+ -33.6970 55.8620 -1.5100 C 0 0 0 0 0
95
+ -32.2160 55.5010 -1.6240 C 0 0 0 0 0
96
+ -31.7440 55.7200 -3.0600 C 0 0 0 0 0
97
+ -31.3990 56.3600 -0.6770 C 0 0 0 0 0
98
+ -35.7100 57.8250 -0.2980 N 0 0 0 0 0
99
+ -36.9470 58.5850 -0.3740 C 0 0 0 0 0
100
+ -37.6580 58.2570 -1.6680 C 0 0 0 0 0
101
+ -37.0530 58.2570 -2.7400 O 0 0 0 0 0
102
+ -36.6470 60.0810 -0.3140 C 0 0 0 0 0
103
+ -38.9520 57.9910 -1.5520 N 0 0 0 0 0
104
+ -39.7810 57.6570 -2.6990 C 0 0 0 0 0
105
+ -40.9570 58.6190 -2.8460 C 0 0 0 0 0
106
+ -41.1100 59.1820 -3.9540 O 0 0 0 0 0
107
+ -40.3370 56.2330 -2.5730 C 0 0 0 0 0
108
+ -39.2620 55.2930 -2.6870 O 0 0 0 0 0
109
+ -41.3750 55.9690 -3.6580 C 0 0 0 0 0
110
+ -41.7160 58.7800 -1.8580 O 0 0 0 0 0
111
+ -17.6259 36.4830 20.2126 H 0 0 0 0 0
112
+ -17.9065 37.0028 21.7713 H 0 0 0 0 0
113
+ -18.0767 39.1347 21.1358 H 0 0 0 0 0
114
+ -16.0416 40.1815 20.4177 H 0 0 0 0 0
115
+ -15.6676 38.9837 19.3026 H 0 0 0 0 0
116
+ -15.5065 38.7536 22.3701 H 0 0 0 0 0
117
+ -14.2736 38.3505 21.2383 H 0 0 0 0 0
118
+ -15.4019 36.2787 20.5362 H 0 0 0 0 0
119
+ -15.7893 36.3103 22.1883 H 0 0 0 0 0
120
+ -19.4322 40.0351 19.7618 H 0 0 0 0 0
121
+ -19.5561 38.7343 17.1136 H 0 0 0 0 0
122
+ -21.9311 39.9216 18.6259 H 0 0 0 0 0
123
+ -21.4427 38.1690 18.7443 H 0 0 0 0 0
124
+ -21.7339 38.9398 16.0112 H 0 0 0 0 0
125
+ -23.2151 39.3741 16.9266 H 0 0 0 0 0
126
+ -23.6723 37.1814 17.4905 H 0 0 0 0 0
127
+ -21.9496 36.6788 17.3474 H 0 0 0 0 0
128
+ -22.0718 36.7243 14.9488 H 0 0 0 0 0
129
+ -23.7227 37.4426 15.0015 H 0 0 0 0 0
130
+ -23.7879 35.0685 14.5380 H 0 0 0 0 0
131
+ -22.9810 34.7299 15.9561 H 0 0 0 0 0
132
+ -24.5084 35.3945 16.0049 H 0 0 0 0 0
133
+ -19.4005 39.7899 15.3501 H 0 0 0 0 0
134
+ -19.1267 42.6708 15.3554 H 0 0 0 0 0
135
+ -19.4002 42.2354 12.7933 H 0 0 0 0 0
136
+ -19.1633 40.5006 13.3194 H 0 0 0 0 0
137
+ -17.6127 43.8966 13.7793 H 0 0 0 0 0
138
+ -17.0080 39.6791 13.3360 H 0 0 0 0 0
139
+ -15.1629 44.2481 13.8167 H 0 0 0 0 0
140
+ -14.5457 40.0288 13.3664 H 0 0 0 0 0
141
+ -12.8993 41.5169 13.5419 H 0 0 0 0 0
142
+ -20.6295 44.2262 14.8296 H 0 0 0 0 0
143
+ -23.3685 43.1708 14.2695 H 0 0 0 0 0
144
+ -22.6227 45.7655 15.6772 H 0 0 0 0 0
145
+ -24.7199 45.8541 14.4314 H 0 0 0 0 0
146
+ -25.2671 44.3642 15.2387 H 0 0 0 0 0
147
+ -25.0115 45.8489 16.1881 H 0 0 0 0 0
148
+ -23.6911 43.1478 16.7809 H 0 0 0 0 0
149
+ -22.0508 43.7973 17.0233 H 0 0 0 0 0
150
+ -23.4569 44.6540 17.7017 H 0 0 0 0 0
151
+ -24.6363 44.2460 12.7162 H 0 0 0 0 0
152
+ -22.9751 45.9827 10.9793 H 0 0 0 0 0
153
+ -24.1126 43.8204 10.1276 H 0 0 0 0 0
154
+ -24.3727 45.3327 9.1424 H 0 0 0 0 0
155
+ -26.5254 45.5733 10.4234 H 0 0 0 0 0
156
+ -26.2725 43.8741 10.9484 H 0 0 0 0 0
157
+ -26.3440 43.0881 8.7336 H 0 0 0 0 0
158
+ -26.2507 44.7547 8.0694 H 0 0 0 0 0
159
+ -28.5100 43.9374 7.8873 H 0 0 0 0 0
160
+ -28.4339 45.2334 9.1431 H 0 0 0 0 0
161
+ -29.7677 43.3836 9.8340 H 0 0 0 0 0
162
+ -28.4864 42.3362 9.6390 H 0 0 0 0 0
163
+ -28.4162 43.5319 10.7975 H 0 0 0 0 0
164
+ -24.1038 47.6524 9.6822 H 0 0 0 0 0
165
+ -26.0257 49.2133 11.4041 H 0 0 0 0 0
166
+ -25.6148 50.8420 9.4427 H 0 0 0 0 0
167
+ -24.0857 49.8368 9.2786 H 0 0 0 0 0
168
+ -23.7177 51.8594 10.5579 H 0 0 0 0 0
169
+ -23.5403 50.3663 11.5696 H 0 0 0 0 0
170
+ -26.2146 53.2898 12.5391 H 0 0 0 0 0
171
+ -25.0905 53.4296 11.1833 H 0 0 0 0 0
172
+ -28.1974 49.3195 10.5846 H 0 0 0 0 0
173
+ -28.7738 47.5592 8.3111 H 0 0 0 0 0
174
+ -31.0770 47.9943 8.7434 H 0 0 0 0 0
175
+ -30.6553 49.4305 9.7662 H 0 0 0 0 0
176
+ -31.1796 47.2894 12.5045 H 0 0 0 0 0
177
+ -31.7758 48.6606 11.5635 H 0 0 0 0 0
178
+ -29.4186 48.1273 6.2560 H 0 0 0 0 0
179
+ -28.6317 50.8039 5.4145 H 0 0 0 0 0
180
+ -29.3766 50.0595 3.1340 H 0 0 0 0 0
181
+ -29.8791 47.7699 2.9747 H 0 0 0 0 0
182
+ -27.0766 49.6964 3.8923 H 0 0 0 0 0
183
+ -27.5563 48.1435 4.6199 H 0 0 0 0 0
184
+ -27.6202 48.3565 2.8531 H 0 0 0 0 0
185
+ -29.9124 52.5095 4.9516 H 0 0 0 0 0
186
+ -32.7548 52.2883 5.7176 H 0 0 0 0 0
187
+ -32.7443 54.7315 5.3766 H 0 0 0 0 0
188
+ -30.9813 54.5887 4.8759 H 0 0 0 0 0
189
+ -30.5044 53.7391 7.1559 H 0 0 0 0 0
190
+ -30.1454 56.0821 6.5511 H 0 0 0 0 0
191
+ -31.8261 56.4611 7.0012 H 0 0 0 0 0
192
+ -30.6712 55.9221 8.2449 H 0 0 0 0 0
193
+ -33.3883 54.5533 7.6555 H 0 0 0 0 0
194
+ -32.7560 52.8885 7.6564 H 0 0 0 0 0
195
+ -32.2132 54.0478 8.8944 H 0 0 0 0 0
196
+ -34.4839 52.8481 4.3657 H 0 0 0 0 0
197
+ -33.9548 52.2804 1.5168 H 0 0 0 0 0
198
+ -36.5736 53.1236 2.7269 H 0 0 0 0 0
199
+ -35.9189 51.4104 2.8244 H 0 0 0 0 0
200
+ -36.0079 51.2425 0.4223 H 0 0 0 0 0
201
+ -36.5725 52.9308 0.2894 H 0 0 0 0 0
202
+ -38.3111 50.9524 0.2249 H 0 0 0 0 0
203
+ -38.6716 52.4429 1.1964 H 0 0 0 0 0
204
+ -37.5628 49.8222 2.2712 H 0 0 0 0 0
205
+ -39.3024 50.4357 2.4306 H 0 0 0 0 0
206
+ -38.0471 50.6688 4.4803 H 0 0 0 0 0
207
+ -36.9004 51.6046 3.7146 H 0 0 0 0 0
208
+ -38.4661 52.1568 3.8580 H 0 0 0 0 0
209
+ -34.0634 53.7671 -0.1301 H 0 0 0 0 0
210
+ -33.6725 56.5166 0.5443 H 0 0 0 0 0
211
+ -33.7898 56.8768 -1.8968 H 0 0 0 0 0
212
+ -34.2386 55.0831 -2.0468 H 0 0 0 0 0
213
+ -32.0815 54.4530 -1.3564 H 0 0 0 0 0
214
+ -32.3242 55.0879 -3.7322 H 0 0 0 0 0
215
+ -31.8842 56.7663 -3.3316 H 0 0 0 0 0
216
+ -30.6879 55.4616 -3.1374 H 0 0 0 0 0
217
+ -31.5337 57.4107 -0.9337 H 0 0 0 0 0
218
+ -31.7330 56.1890 0.3464 H 0 0 0 0 0
219
+ -30.3454 56.0952 -0.7657 H 0 0 0 0 0
220
+ -34.8243 58.3270 -0.3610 H 0 0 0 0 0
221
+ -37.5844 58.3199 0.4696 H 0 0 0 0 0
222
+ -36.1414 60.3115 0.6237 H 0 0 0 0 0
223
+ -36.0053 60.3555 -1.1513 H 0 0 0 0 0
224
+ -37.5809 60.6401 -0.3717 H 0 0 0 0 0
225
+ -39.3803 58.0217 -0.6268 H 0 0 0 0 0
226
+ -39.1420 57.7347 -3.5786 H 0 0 0 0 0
227
+ -40.8178 56.1228 -1.6010 H 0 0 0 0 0
228
+ -39.6085 54.4012 -2.6083 H 0 0 0 0 0
229
+ -42.1943 56.6807 -3.5561 H 0 0 0 0 0
230
+ -40.9118 56.0842 -4.6379 H 0 0 0 0 0
231
+ -41.7584 54.9541 -3.5530 H 0 0 0 0 0
232
+ -41.4005 58.2483 -1.1236 H 0 0 0 0 0
233
+ 1 2 1 0 0 0
234
+ 1 7 1 0 0 0
235
+ 2 3 1 0 0 0
236
+ 2 5 1 0 0 0
237
+ 3 4 2 0 0 0
238
+ 3 8 1 0 0 0
239
+ 5 6 1 0 0 0
240
+ 6 7 1 0 0 0
241
+ 8 9 1 0 0 0
242
+ 9 10 1 0 0 0
243
+ 9 12 1 0 0 0
244
+ 10 11 2 0 0 0
245
+ 10 17 1 0 0 0
246
+ 12 13 1 0 0 0
247
+ 13 14 1 0 0 0
248
+ 14 15 1 0 0 0
249
+ 15 16 1 0 0 0
250
+ 17 18 1 0 0 0
251
+ 18 19 1 0 0 0
252
+ 18 21 1 0 0 0
253
+ 19 20 2 0 0 0
254
+ 19 29 1 0 0 0
255
+ 21 22 1 0 0 0
256
+ 22 23 4 0 0 0
257
+ 22 24 4 0 0 0
258
+ 23 25 4 0 0 0
259
+ 24 26 4 0 0 0
260
+ 25 27 4 0 0 0
261
+ 26 27 4 0 0 0
262
+ 27 28 1 0 0 0
263
+ 29 30 1 0 0 0
264
+ 30 31 1 0 0 0
265
+ 30 33 1 0 0 0
266
+ 31 32 2 0 0 0
267
+ 31 36 1 0 0 0
268
+ 33 34 1 0 0 0
269
+ 33 35 1 0 0 0
270
+ 36 37 1 0 0 0
271
+ 37 38 1 0 0 0
272
+ 37 40 1 0 0 0
273
+ 38 39 2 0 0 0
274
+ 38 45 1 0 0 0
275
+ 40 41 1 0 0 0
276
+ 41 42 1 0 0 0
277
+ 42 43 1 0 0 0
278
+ 43 44 1 0 0 0
279
+ 45 46 1 0 0 0
280
+ 46 47 1 0 0 0
281
+ 46 49 1 0 0 0
282
+ 47 48 2 0 0 0
283
+ 47 54 1 0 0 0
284
+ 49 50 1 0 0 0
285
+ 50 51 1 0 0 0
286
+ 51 52 2 0 0 0
287
+ 51 53 1 0 0 0
288
+ 54 55 1 0 0 0
289
+ 55 56 1 0 0 0
290
+ 55 58 1 0 0 0
291
+ 56 57 2 0 0 0
292
+ 56 62 1 0 0 0
293
+ 58 59 1 0 0 0
294
+ 59 60 2 0 0 0
295
+ 59 61 1 0 0 0
296
+ 62 63 1 0 0 0
297
+ 63 64 1 0 0 0
298
+ 63 66 1 0 0 0
299
+ 64 65 2 0 0 0
300
+ 64 69 1 0 0 0
301
+ 66 67 1 0 0 0
302
+ 66 68 1 0 0 0
303
+ 69 70 1 0 0 0
304
+ 70 71 1 0 0 0
305
+ 70 73 1 0 0 0
306
+ 71 72 2 0 0 0
307
+ 71 77 1 0 0 0
308
+ 73 74 1 0 0 0
309
+ 74 75 1 0 0 0
310
+ 74 76 1 0 0 0
311
+ 77 78 1 0 0 0
312
+ 78 79 1 0 0 0
313
+ 78 81 1 0 0 0
314
+ 79 80 2 0 0 0
315
+ 79 86 1 0 0 0
316
+ 81 82 1 0 0 0
317
+ 82 83 1 0 0 0
318
+ 83 84 1 0 0 0
319
+ 84 85 1 0 0 0
320
+ 86 87 1 0 0 0
321
+ 87 88 1 0 0 0
322
+ 87 90 1 0 0 0
323
+ 88 89 2 0 0 0
324
+ 88 94 1 0 0 0
325
+ 90 91 1 0 0 0
326
+ 91 92 1 0 0 0
327
+ 91 93 1 0 0 0
328
+ 94 95 1 0 0 0
329
+ 95 96 1 0 0 0
330
+ 95 98 1 0 0 0
331
+ 96 97 2 0 0 0
332
+ 96 99 1 0 0 0
333
+ 99100 1 0 0 0
334
+ 100101 1 0 0 0
335
+ 100103 1 0 0 0
336
+ 101102 2 0 0 0
337
+ 101106 1 0 0 0
338
+ 103104 1 0 0 0
339
+ 103105 1 0 0 0
340
+ 1107 1 0 0 0
341
+ 1108 1 0 0 0
342
+ 2109 1 0 0 0
343
+ 5110 1 0 0 0
344
+ 5111 1 0 0 0
345
+ 6112 1 0 0 0
346
+ 6113 1 0 0 0
347
+ 7114 1 0 0 0
348
+ 7115 1 0 0 0
349
+ 8116 1 0 0 0
350
+ 9117 1 0 0 0
351
+ 12118 1 0 0 0
352
+ 12119 1 0 0 0
353
+ 13120 1 0 0 0
354
+ 13121 1 0 0 0
355
+ 14122 1 0 0 0
356
+ 14123 1 0 0 0
357
+ 15124 1 0 0 0
358
+ 15125 1 0 0 0
359
+ 16126 1 0 0 0
360
+ 16127 1 0 0 0
361
+ 16128 1 0 0 0
362
+ 17129 1 0 0 0
363
+ 18130 1 0 0 0
364
+ 21131 1 0 0 0
365
+ 21132 1 0 0 0
366
+ 23133 1 0 0 0
367
+ 24134 1 0 0 0
368
+ 25135 1 0 0 0
369
+ 26136 1 0 0 0
370
+ 28137 1 0 0 0
371
+ 29138 1 0 0 0
372
+ 30139 1 0 0 0
373
+ 33140 1 0 0 0
374
+ 34141 1 0 0 0
375
+ 34142 1 0 0 0
376
+ 34143 1 0 0 0
377
+ 35144 1 0 0 0
378
+ 35145 1 0 0 0
379
+ 35146 1 0 0 0
380
+ 36147 1 0 0 0
381
+ 37148 1 0 0 0
382
+ 40149 1 0 0 0
383
+ 40150 1 0 0 0
384
+ 41151 1 0 0 0
385
+ 41152 1 0 0 0
386
+ 42153 1 0 0 0
387
+ 42154 1 0 0 0
388
+ 43155 1 0 0 0
389
+ 43156 1 0 0 0
390
+ 44157 1 0 0 0
391
+ 44158 1 0 0 0
392
+ 44159 1 0 0 0
393
+ 45160 1 0 0 0
394
+ 46161 1 0 0 0
395
+ 49162 1 0 0 0
396
+ 49163 1 0 0 0
397
+ 50164 1 0 0 0
398
+ 50165 1 0 0 0
399
+ 53166 1 0 0 0
400
+ 53167 1 0 0 0
401
+ 54168 1 0 0 0
402
+ 55169 1 0 0 0
403
+ 58170 1 0 0 0
404
+ 58171 1 0 0 0
405
+ 61172 1 0 0 0
406
+ 61173 1 0 0 0
407
+ 62174 1 0 0 0
408
+ 63175 1 0 0 0
409
+ 66176 1 0 0 0
410
+ 67177 1 0 0 0
411
+ 68178 1 0 0 0
412
+ 68179 1 0 0 0
413
+ 68180 1 0 0 0
414
+ 69181 1 0 0 0
415
+ 70182 1 0 0 0
416
+ 73183 1 0 0 0
417
+ 73184 1 0 0 0
418
+ 74185 1 0 0 0
419
+ 75186 1 0 0 0
420
+ 75187 1 0 0 0
421
+ 75188 1 0 0 0
422
+ 76189 1 0 0 0
423
+ 76190 1 0 0 0
424
+ 76191 1 0 0 0
425
+ 77192 1 0 0 0
426
+ 78193 1 0 0 0
427
+ 81194 1 0 0 0
428
+ 81195 1 0 0 0
429
+ 82196 1 0 0 0
430
+ 82197 1 0 0 0
431
+ 83198 1 0 0 0
432
+ 83199 1 0 0 0
433
+ 84200 1 0 0 0
434
+ 84201 1 0 0 0
435
+ 85202 1 0 0 0
436
+ 85203 1 0 0 0
437
+ 85204 1 0 0 0
438
+ 86205 1 0 0 0
439
+ 87206 1 0 0 0
440
+ 90207 1 0 0 0
441
+ 90208 1 0 0 0
442
+ 91209 1 0 0 0
443
+ 92210 1 0 0 0
444
+ 92211 1 0 0 0
445
+ 92212 1 0 0 0
446
+ 93213 1 0 0 0
447
+ 93214 1 0 0 0
448
+ 93215 1 0 0 0
449
+ 94216 1 0 0 0
450
+ 95217 1 0 0 0
451
+ 98218 1 0 0 0
452
+ 98219 1 0 0 0
453
+ 98220 1 0 0 0
454
+ 99221 1 0 0 0
455
+ 100222 1 0 0 0
456
+ 103223 1 0 0 0
457
+ 104224 1 0 0 0
458
+ 105225 1 0 0 0
459
+ 105226 1 0 0 0
460
+ 105227 1 0 0 0
461
+ 106228 1 0 0 0
462
+ M END
463
+ $$$$
1jws/1jws_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1jws/1jws_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1k9r/1k9r_ligand.mol2 ADDED
@@ -0,0 +1,197 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1k9r_ligand
7
+ 89 92 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C 6.8370 15.2150 1.1390 C.2 1 ACE 0.1776
14
+ 2 O 5.8480 15.7360 1.6160 O.2 1 ACE -0.3970
15
+ 3 CH3 7.2950 15.5600 -0.2800 C.3 1 ACE 0.0260
16
+ 4 H1 8.2020 14.9866 -0.5221 H 1 ACE 0.0467
17
+ 5 H2 7.5138 16.6362 -0.3432 H 1 ACE 0.0467
18
+ 6 H3 6.4985 15.3051 -0.9946 H 1 ACE 0.0467
19
+ 7 N 7.5760 14.3400 1.7650 N.am 1 PRO -0.2520
20
+ 8 CA 7.7850 12.9940 1.1670 C.3 1 PRO 0.1337
21
+ 9 C 6.4400 12.3470 0.8180 C.2 1 PRO 0.2041
22
+ 10 O 5.3930 12.8900 1.0990 O.2 1 PRO -0.3944
23
+ 11 CB 8.4920 12.2090 2.2660 C.3 1 PRO -0.0104
24
+ 12 CG 8.0950 12.8820 3.5380 C.3 1 PRO -0.0281
25
+ 13 CD 7.8370 14.3310 3.2110 C.3 1 PRO 0.0369
26
+ 14 H4 8.4105 13.0568 0.2643 H 1 PRO 0.0802
27
+ 15 H5 9.5828 12.2510 2.1306 H 1 PRO 0.0313
28
+ 16 H6 8.1624 11.1595 2.2647 H 1 PRO 0.0313
29
+ 17 H7 8.9057 12.8006 4.2770 H 1 PRO 0.0287
30
+ 18 H8 7.1829 12.4181 3.9416 H 1 PRO 0.0287
31
+ 19 H9 6.9644 14.7056 3.7661 H 1 PRO 0.0524
32
+ 20 H10 8.7164 14.9465 3.4514 H 1 PRO 0.0524
33
+ 21 N 6.4720 11.1870 0.2070 N.am 1 LEU -0.2637
34
+ 22 CA 5.2050 10.4810 -0.1720 C.3 1 LEU 0.1314
35
+ 23 C 4.3850 11.3330 -1.1580 C.2 1 LEU 0.2064
36
+ 24 O 4.2940 12.5350 -1.0080 O.2 1 LEU -0.3942
37
+ 25 CB 4.4390 10.2720 1.1390 C.3 1 LEU -0.0101
38
+ 26 CG 3.2530 9.3390 0.8930 C.3 1 LEU -0.0425
39
+ 27 CD1 3.7580 7.9040 0.7320 C.3 1 LEU -0.0625
40
+ 28 CD2 2.2910 9.4120 2.0800 C.3 1 LEU -0.0625
41
+ 29 H11 7.3537 10.7676 -0.0091 H 1 LEU 0.1883
42
+ 30 H12 5.4343 9.5105 -0.6362 H 1 LEU 0.0800
43
+ 31 H13 4.0726 11.2413 1.5081 H 1 LEU 0.0315
44
+ 32 H14 5.1088 9.8239 1.8877 H 1 LEU 0.0315
45
+ 33 H15 2.7281 9.6475 -0.0231 H 1 LEU 0.0298
46
+ 34 H16 2.9047 7.2327 0.5550 H 1 LEU 0.0232
47
+ 35 H17 4.2836 7.5953 1.6477 H 1 LEU 0.0232
48
+ 36 H18 4.4487 7.8520 -0.1225 H 1 LEU 0.0232
49
+ 37 H19 1.9284 10.4441 2.1951 H 1 LEU 0.0232
50
+ 38 H20 2.8153 9.1033 2.9964 H 1 LEU 0.0232
51
+ 39 H21 1.4375 8.7412 1.9021 H 1 LEU 0.0232
52
+ 40 N 3.8140 10.6820 -2.1470 N.am 1 PRO -0.2498
53
+ 41 CA 3.0060 11.4060 -3.1600 C.3 1 PRO 0.1340
54
+ 42 C 1.6470 11.8190 -2.5750 C.2 1 PRO 0.2066
55
+ 43 O 0.8320 10.9730 -2.2690 O.2 1 PRO -0.3942
56
+ 44 CB 2.8120 10.3750 -4.2680 C.3 1 PRO -0.0104
57
+ 45 CG 2.9400 9.0490 -3.5890 C.3 1 PRO -0.0281
58
+ 46 CD 3.8660 9.2360 -2.4160 C.3 1 PRO 0.0369
59
+ 47 H22 3.5381 12.2943 -3.5311 H 1 PRO 0.0802
60
+ 48 H23 3.5851 10.4892 -5.0421 H 1 PRO 0.0313
61
+ 49 H24 1.8170 10.4810 -4.7249 H 1 PRO 0.0313
62
+ 50 H25 3.3592 8.3080 -4.2855 H 1 PRO 0.0287
63
+ 51 H26 1.9542 8.7077 -3.2401 H 1 PRO 0.0287
64
+ 52 H27 3.5140 8.6635 -1.5451 H 1 PRO 0.0524
65
+ 53 H28 4.8889 8.9226 -2.6718 H 1 PRO 0.0524
66
+ 54 N 1.4360 13.1070 -2.4440 N.am 1 PRO -0.2498
67
+ 55 CA 0.1490 13.6030 -1.8980 C.3 1 PRO 0.1337
68
+ 56 C -0.9590 13.4600 -2.9480 C.2 1 PRO 0.2037
69
+ 57 O -1.0280 14.2160 -3.8960 O.2 1 PRO -0.3944
70
+ 58 CB 0.4270 15.0730 -1.6010 C.3 1 PRO -0.0104
71
+ 59 CG 1.5450 15.4520 -2.5210 C.3 1 PRO -0.0281
72
+ 60 CD 2.3540 14.2050 -2.7790 C.3 1 PRO 0.0369
73
+ 61 H29 -0.1316 13.0603 -0.9833 H 1 PRO 0.0802
74
+ 62 H30 0.7291 15.2045 -0.5515 H 1 PRO 0.0313
75
+ 63 H31 -0.4649 15.6836 -1.8051 H 1 PRO 0.0313
76
+ 64 H32 2.1764 16.2199 -2.0502 H 1 PRO 0.0287
77
+ 65 H33 1.1393 15.8402 -3.4669 H 1 PRO 0.0287
78
+ 66 H34 2.6606 14.1497 -3.8340 H 1 PRO 0.0524
79
+ 67 H35 3.2461 14.1782 -2.1360 H 1 PRO 0.0524
80
+ 68 N -1.8240 12.4940 -2.7890 N.am 1 TYR -0.2679
81
+ 69 CA -2.9240 12.3060 -3.7840 C.3 1 TYR 0.1025
82
+ 70 C -3.6690 13.6250 -4.0100 C.2 1 TYR 0.0619
83
+ 71 O -3.5550 14.1670 -5.0960 O.co2 1 TYR -0.5665
84
+ 72 CB -3.8570 11.2660 -3.1560 C.3 1 TYR 0.0108
85
+ 73 CG -4.4820 10.4080 -4.2390 C.ar 1 TYR -0.0499
86
+ 74 CD1 -4.8900 10.9830 -5.4520 C.ar 1 TYR -0.0686
87
+ 75 CD2 -4.6560 9.0360 -4.0260 C.ar 1 TYR -0.0686
88
+ 76 CE1 -5.4690 10.1850 -6.4460 C.ar 1 TYR -0.0398
89
+ 77 CE2 -5.2360 8.2380 -5.0200 C.ar 1 TYR -0.0398
90
+ 78 CZ -5.6420 8.8120 -6.2300 C.ar 1 TYR 0.0805
91
+ 79 OH -6.2130 8.0270 -7.2100 O.3 1 TYR -0.3376
92
+ 80 OXT -4.3390 14.0690 -3.0910 O.co2 1 TYR -0.5665
93
+ 81 H36 -1.7505 11.8808 -2.0025 H 1 TYR 0.1877
94
+ 82 H37 -2.5234 11.9399 -4.7408 H 1 TYR 0.0747
95
+ 83 H38 -4.6513 11.7806 -2.5955 H 1 TYR 0.0446
96
+ 84 H39 -3.2809 10.6260 -2.4716 H 1 TYR 0.0446
97
+ 85 H40 -4.7569 12.0457 -5.6196 H 1 TYR 0.0530
98
+ 86 H41 -4.3412 8.5899 -3.0896 H 1 TYR 0.0530
99
+ 87 H42 -5.7835 10.6299 -7.3831 H 1 TYR 0.0525
100
+ 88 H43 -5.3705 7.1756 -4.8521 H 1 TYR 0.0525
101
+ 89 H44 -7.0032 7.6236 -6.8706 H 1 TYR 0.2458
102
+ @<TRIPOS>BOND
103
+ 1 1 2 2
104
+ 2 1 3 1
105
+ 3 1 7 am
106
+ 4 3 4 1
107
+ 5 3 5 1
108
+ 6 3 6 1
109
+ 7 7 8 1
110
+ 8 7 13 1
111
+ 9 8 9 1
112
+ 10 8 11 1
113
+ 11 8 14 1
114
+ 12 9 10 2
115
+ 13 9 21 am
116
+ 14 11 12 1
117
+ 15 11 15 1
118
+ 16 11 16 1
119
+ 17 12 13 1
120
+ 18 12 17 1
121
+ 19 12 18 1
122
+ 20 13 19 1
123
+ 21 13 20 1
124
+ 22 21 22 1
125
+ 23 21 29 1
126
+ 24 22 23 1
127
+ 25 22 25 1
128
+ 26 22 30 1
129
+ 27 23 24 2
130
+ 28 23 40 am
131
+ 29 25 26 1
132
+ 30 25 31 1
133
+ 31 25 32 1
134
+ 32 26 27 1
135
+ 33 26 28 1
136
+ 34 26 33 1
137
+ 35 27 34 1
138
+ 36 27 35 1
139
+ 37 27 36 1
140
+ 38 28 37 1
141
+ 39 28 38 1
142
+ 40 28 39 1
143
+ 41 40 41 1
144
+ 42 40 46 1
145
+ 43 41 42 1
146
+ 44 41 44 1
147
+ 45 41 47 1
148
+ 46 42 43 2
149
+ 47 42 54 am
150
+ 48 44 45 1
151
+ 49 44 48 1
152
+ 50 44 49 1
153
+ 51 45 46 1
154
+ 52 45 50 1
155
+ 53 45 51 1
156
+ 54 46 52 1
157
+ 55 46 53 1
158
+ 56 54 55 1
159
+ 57 54 60 1
160
+ 58 55 56 1
161
+ 59 55 58 1
162
+ 60 55 61 1
163
+ 61 56 57 2
164
+ 62 56 68 am
165
+ 63 58 59 1
166
+ 64 58 62 1
167
+ 65 58 63 1
168
+ 66 59 60 1
169
+ 67 59 64 1
170
+ 68 59 65 1
171
+ 69 60 66 1
172
+ 70 60 67 1
173
+ 71 68 69 1
174
+ 72 68 81 1
175
+ 73 69 70 1
176
+ 74 69 72 1
177
+ 75 69 82 1
178
+ 76 70 71 ar
179
+ 77 70 80 ar
180
+ 78 72 73 1
181
+ 79 72 83 1
182
+ 80 72 84 1
183
+ 81 73 74 ar
184
+ 82 73 75 ar
185
+ 83 74 76 ar
186
+ 84 74 85 1
187
+ 85 75 77 ar
188
+ 86 75 86 1
189
+ 87 76 78 ar
190
+ 88 76 87 1
191
+ 89 77 78 ar
192
+ 90 77 88 1
193
+ 91 78 79 1
194
+ 92 79 89 1
195
+ @<TRIPOS>SUBSTRUCTURE
196
+ 1 ACE 1
197
+
1k9r/1k9r_ligand.sdf ADDED
@@ -0,0 +1,189 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1k9r_ligand
2
+ -I-interpret-
3
+
4
+ 90 93 0 0 0 0 0 0 0 0999 V2000
5
+ 6.8370 15.2150 1.1390 C 0 0 0 0 0
6
+ 5.8480 15.7360 1.6160 O 0 0 0 0 0
7
+ 7.2950 15.5600 -0.2800 C 0 0 0 0 0
8
+ 7.5760 14.3400 1.7650 N 0 0 0 0 0
9
+ 7.7850 12.9940 1.1670 C 0 0 0 0 0
10
+ 6.4400 12.3470 0.8180 C 0 0 0 0 0
11
+ 5.3930 12.8900 1.0990 O 0 0 0 0 0
12
+ 8.4920 12.2090 2.2660 C 0 0 0 0 0
13
+ 8.0950 12.8820 3.5380 C 0 0 0 0 0
14
+ 7.8370 14.3310 3.2110 C 0 0 0 0 0
15
+ 6.4720 11.1870 0.2070 N 0 0 0 0 0
16
+ 5.2050 10.4810 -0.1720 C 0 0 0 0 0
17
+ 4.3850 11.3330 -1.1580 C 0 0 0 0 0
18
+ 4.2940 12.5350 -1.0080 O 0 0 0 0 0
19
+ 4.4390 10.2720 1.1390 C 0 0 0 0 0
20
+ 3.2530 9.3390 0.8930 C 0 0 0 0 0
21
+ 3.7580 7.9040 0.7320 C 0 0 0 0 0
22
+ 2.2910 9.4120 2.0800 C 0 0 0 0 0
23
+ 3.8140 10.6820 -2.1470 N 0 0 0 0 0
24
+ 3.0060 11.4060 -3.1600 C 0 0 0 0 0
25
+ 1.6470 11.8190 -2.5750 C 0 0 0 0 0
26
+ 0.8320 10.9730 -2.2690 O 0 0 0 0 0
27
+ 2.8120 10.3750 -4.2680 C 0 0 0 0 0
28
+ 2.9400 9.0490 -3.5890 C 0 0 0 0 0
29
+ 3.8660 9.2360 -2.4160 C 0 0 0 0 0
30
+ 1.4360 13.1070 -2.4440 N 0 0 0 0 0
31
+ 0.1490 13.6030 -1.8980 C 0 0 0 0 0
32
+ -0.9590 13.4600 -2.9480 C 0 0 0 0 0
33
+ -1.0280 14.2160 -3.8960 O 0 0 0 0 0
34
+ 0.4270 15.0730 -1.6010 C 0 0 0 0 0
35
+ 1.5450 15.4520 -2.5210 C 0 0 0 0 0
36
+ 2.3540 14.2050 -2.7790 C 0 0 0 0 0
37
+ -1.8240 12.4940 -2.7890 N 0 0 0 0 0
38
+ -2.9240 12.3060 -3.7840 C 0 0 0 0 0
39
+ -3.6690 13.6250 -4.0100 C 0 0 0 0 0
40
+ -3.5550 14.1670 -5.0960 O 0 0 0 0 0
41
+ -3.8570 11.2660 -3.1560 C 0 0 0 0 0
42
+ -4.4820 10.4080 -4.2390 C 0 0 0 0 0
43
+ -4.8900 10.9830 -5.4520 C 0 0 0 0 0
44
+ -4.6560 9.0360 -4.0260 C 0 0 0 0 0
45
+ -5.4690 10.1850 -6.4460 C 0 0 0 0 0
46
+ -5.2360 8.2380 -5.0200 C 0 0 0 0 0
47
+ -5.6420 8.8120 -6.2300 C 0 0 0 0 0
48
+ -6.2130 8.0270 -7.2100 O 0 0 0 0 0
49
+ -4.3390 14.0690 -3.0910 O 0 0 0 0 0
50
+ 6.5049 15.3070 -0.9870 H 0 0 0 0 0
51
+ 7.5114 16.6265 -0.3413 H 0 0 0 0 0
52
+ 8.1937 14.9913 -0.5187 H 0 0 0 0 0
53
+ 8.3585 13.0274 0.2407 H 0 0 0 0 0
54
+ 9.5735 12.2081 2.1299 H 0 0 0 0 0
55
+ 8.2059 11.1572 2.2591 H 0 0 0 0 0
56
+ 8.8842 12.7906 4.2843 H 0 0 0 0 0
57
+ 7.2025 12.4173 3.9569 H 0 0 0 0 0
58
+ 7.0002 14.7359 3.7801 H 0 0 0 0 0
59
+ 8.6809 14.9670 3.4781 H 0 0 0 0 0
60
+ 7.3714 10.7593 -0.0134 H 0 0 0 0 0
61
+ 5.4049 9.5330 -0.6714 H 0 0 0 0 0
62
+ 4.0760 11.2325 1.5048 H 0 0 0 0 0
63
+ 5.1028 9.8281 1.8809 H 0 0 0 0 0
64
+ 2.7325 9.6447 -0.0146 H 0 0 0 0 0
65
+ 4.4423 7.8539 -0.1149 H 0 0 0 0 0
66
+ 4.2786 7.5994 1.6399 H 0 0 0 0 0
67
+ 2.9117 7.2399 0.5567 H 0 0 0 0 0
68
+ 2.8119 9.1066 2.9875 H 0 0 0 0 0
69
+ 1.9318 10.4349 2.1925 H 0 0 0 0 0
70
+ 1.4463 8.7463 1.9029 H 0 0 0 0 0
71
+ 3.4848 12.3223 -3.5053 H 0 0 0 0 0
72
+ 3.5471 10.4940 -5.0639 H 0 0 0 0 0
73
+ 1.8450 10.4861 -4.7585 H 0 0 0 0 0
74
+ 3.3379 8.3028 -4.2767 H 0 0 0 0 0
75
+ 1.9652 8.6933 -3.2553 H 0 0 0 0 0
76
+ 3.5627 8.6443 -1.5523 H 0 0 0 0 0
77
+ 4.8779 8.8921 -2.6300 H 0 0 0 0 0
78
+ -0.1863 13.0535 -1.0184 H 0 0 0 0 0
79
+ 0.6944 15.2295 -0.5560 H 0 0 0 0 0
80
+ -0.4560 15.6910 -1.7638 H 0 0 0 0 0
81
+ 2.1665 16.2260 -2.0707 H 0 0 0 0 0
82
+ 1.1532 15.8550 -3.4549 H 0 0 0 0 0
83
+ 2.7065 14.1480 -3.8089 H 0 0 0 0 0
84
+ 3.2668 14.1753 -2.1840 H 0 0 0 0 0
85
+ -1.7490 11.8686 -1.9867 H 0 0 0 0 0
86
+ -2.5476 11.9838 -4.7549 H 0 0 0 0 0
87
+ -4.6456 11.7783 -2.6049 H 0 0 0 0 0
88
+ -3.2830 10.6303 -2.4818 H 0 0 0 0 0
89
+ -4.7561 12.0515 -5.6206 H 0 0 0 0 0
90
+ -4.3394 8.5874 -3.0844 H 0 0 0 0 0
91
+ -5.7853 10.6324 -7.3883 H 0 0 0 0 0
92
+ -5.3712 7.1697 -4.8512 H 0 0 0 0 0
93
+ -6.2580 7.1180 -6.9045 H 0 0 0 0 0
94
+ -4.2802 13.4763 -2.3381 H 0 0 0 0 0
95
+ 1 2 2 0 0 0
96
+ 1 3 1 0 0 0
97
+ 1 4 1 0 0 0
98
+ 4 5 1 0 0 0
99
+ 4 10 1 0 0 0
100
+ 5 6 1 0 0 0
101
+ 5 8 1 0 0 0
102
+ 6 7 2 0 0 0
103
+ 6 11 1 0 0 0
104
+ 8 9 1 0 0 0
105
+ 9 10 1 0 0 0
106
+ 11 12 1 0 0 0
107
+ 12 13 1 0 0 0
108
+ 12 15 1 0 0 0
109
+ 13 14 2 0 0 0
110
+ 13 19 1 0 0 0
111
+ 15 16 1 0 0 0
112
+ 16 17 1 0 0 0
113
+ 16 18 1 0 0 0
114
+ 19 20 1 0 0 0
115
+ 19 25 1 0 0 0
116
+ 20 21 1 0 0 0
117
+ 20 23 1 0 0 0
118
+ 21 22 2 0 0 0
119
+ 21 26 1 0 0 0
120
+ 23 24 1 0 0 0
121
+ 24 25 1 0 0 0
122
+ 26 27 1 0 0 0
123
+ 26 32 1 0 0 0
124
+ 27 28 1 0 0 0
125
+ 27 30 1 0 0 0
126
+ 28 29 2 0 0 0
127
+ 28 33 1 0 0 0
128
+ 30 31 1 0 0 0
129
+ 31 32 1 0 0 0
130
+ 33 34 1 0 0 0
131
+ 34 35 1 0 0 0
132
+ 34 37 1 0 0 0
133
+ 35 36 2 0 0 0
134
+ 35 45 1 0 0 0
135
+ 37 38 1 0 0 0
136
+ 38 39 4 0 0 0
137
+ 38 40 4 0 0 0
138
+ 39 41 4 0 0 0
139
+ 40 42 4 0 0 0
140
+ 41 43 4 0 0 0
141
+ 42 43 4 0 0 0
142
+ 43 44 1 0 0 0
143
+ 3 46 1 0 0 0
144
+ 3 47 1 0 0 0
145
+ 3 48 1 0 0 0
146
+ 5 49 1 0 0 0
147
+ 8 50 1 0 0 0
148
+ 8 51 1 0 0 0
149
+ 9 52 1 0 0 0
150
+ 9 53 1 0 0 0
151
+ 10 54 1 0 0 0
152
+ 10 55 1 0 0 0
153
+ 11 56 1 0 0 0
154
+ 12 57 1 0 0 0
155
+ 15 58 1 0 0 0
156
+ 15 59 1 0 0 0
157
+ 16 60 1 0 0 0
158
+ 17 61 1 0 0 0
159
+ 17 62 1 0 0 0
160
+ 17 63 1 0 0 0
161
+ 18 64 1 0 0 0
162
+ 18 65 1 0 0 0
163
+ 18 66 1 0 0 0
164
+ 20 67 1 0 0 0
165
+ 23 68 1 0 0 0
166
+ 23 69 1 0 0 0
167
+ 24 70 1 0 0 0
168
+ 24 71 1 0 0 0
169
+ 25 72 1 0 0 0
170
+ 25 73 1 0 0 0
171
+ 27 74 1 0 0 0
172
+ 30 75 1 0 0 0
173
+ 30 76 1 0 0 0
174
+ 31 77 1 0 0 0
175
+ 31 78 1 0 0 0
176
+ 32 79 1 0 0 0
177
+ 32 80 1 0 0 0
178
+ 33 81 1 0 0 0
179
+ 34 82 1 0 0 0
180
+ 37 83 1 0 0 0
181
+ 37 84 1 0 0 0
182
+ 39 85 1 0 0 0
183
+ 40 86 1 0 0 0
184
+ 41 87 1 0 0 0
185
+ 42 88 1 0 0 0
186
+ 44 89 1 0 0 0
187
+ 45 90 1 0 0 0
188
+ M END
189
+ $$$$
1k9r/1k9r_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,334 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N PHE A 1 9.423 -10.284 4.776 1.00 0.00 N
3
+ ATOM 2 CA PHE A 1 8.693 -11.229 3.941 1.00 0.00 C
4
+ ATOM 3 C PHE A 1 7.999 -10.511 2.790 1.00 0.00 C
5
+ ATOM 4 CB PHE A 1 7.665 -12.003 4.773 1.00 0.00 C
6
+ ATOM 5 O PHE A 1 7.236 -9.568 3.009 1.00 0.00 O
7
+ ATOM 6 CG PHE A 1 7.810 -13.498 4.679 1.00 0.00 C
8
+ ATOM 7 CD1 PHE A 1 7.100 -14.220 3.727 1.00 0.00 C
9
+ ATOM 8 CD2 PHE A 1 8.654 -14.181 5.543 1.00 0.00 C
10
+ ATOM 9 CE1 PHE A 1 7.231 -15.604 3.638 1.00 0.00 C
11
+ ATOM 10 CE2 PHE A 1 8.791 -15.563 5.460 1.00 0.00 C
12
+ ATOM 11 CZ PHE A 1 8.078 -16.274 4.508 1.00 0.00 C
13
+ ATOM 12 N GLU A 2 8.685 -10.465 1.634 1.00 0.00 N
14
+ ATOM 13 CA GLU A 2 8.148 -9.784 0.459 1.00 0.00 C
15
+ ATOM 14 C GLU A 2 6.915 -10.504 -0.079 1.00 0.00 C
16
+ ATOM 15 CB GLU A 2 9.214 -9.677 -0.635 1.00 0.00 C
17
+ ATOM 16 O GLU A 2 6.868 -11.735 -0.103 1.00 0.00 O
18
+ ATOM 17 CG GLU A 2 10.178 -8.516 -0.443 1.00 0.00 C
19
+ ATOM 18 CD GLU A 2 11.073 -8.274 -1.647 1.00 0.00 C
20
+ ATOM 19 OE1 GLU A 2 11.050 -9.091 -2.595 1.00 0.00 O
21
+ ATOM 20 OE2 GLU A 2 11.806 -7.260 -1.642 1.00 0.00 O
22
+ ATOM 21 N ILE A 3 5.711 -10.110 0.232 1.00 0.00 N
23
+ ATOM 22 CA ILE A 3 4.499 -10.699 -0.328 1.00 0.00 C
24
+ ATOM 23 C ILE A 3 4.678 -10.922 -1.827 1.00 0.00 C
25
+ ATOM 24 CB ILE A 3 3.265 -9.808 -0.062 1.00 0.00 C
26
+ ATOM 25 O ILE A 3 5.195 -10.052 -2.534 1.00 0.00 O
27
+ ATOM 26 CG1 ILE A 3 3.088 -9.574 1.442 1.00 0.00 C
28
+ ATOM 27 CG2 ILE A 3 2.006 -10.434 -0.671 1.00 0.00 C
29
+ ATOM 28 CD1 ILE A 3 2.063 -8.503 1.788 1.00 0.00 C
30
+ ATOM 29 N PRO A 4 4.443 -12.275 -2.280 1.00 0.00 N
31
+ ATOM 30 CA PRO A 4 4.539 -12.551 -3.715 1.00 0.00 C
32
+ ATOM 31 C PRO A 4 3.715 -11.581 -4.560 1.00 0.00 C
33
+ ATOM 32 CB PRO A 4 3.997 -13.978 -3.836 1.00 0.00 C
34
+ ATOM 33 O PRO A 4 2.670 -11.101 -4.112 1.00 0.00 O
35
+ ATOM 34 CG PRO A 4 3.823 -14.441 -2.426 1.00 0.00 C
36
+ ATOM 35 CD PRO A 4 3.868 -13.243 -1.521 1.00 0.00 C
37
+ ATOM 36 N ASP A 5 4.449 -11.074 -5.514 1.00 0.00 N
38
+ ATOM 37 CA ASP A 5 3.771 -10.282 -6.536 1.00 0.00 C
39
+ ATOM 38 C ASP A 5 2.479 -10.960 -6.988 1.00 0.00 C
40
+ ATOM 39 CB ASP A 5 4.692 -10.052 -7.736 1.00 0.00 C
41
+ ATOM 40 O ASP A 5 1.598 -10.311 -7.555 1.00 0.00 O
42
+ ATOM 41 CG ASP A 5 5.801 -9.054 -7.450 1.00 0.00 C
43
+ ATOM 42 OD1 ASP A 5 5.651 -8.226 -6.527 1.00 0.00 O
44
+ ATOM 43 OD2 ASP A 5 6.831 -9.095 -8.157 1.00 0.00 O
45
+ ATOM 44 N ASP A 6 2.217 -12.186 -6.693 1.00 0.00 N
46
+ ATOM 45 CA ASP A 6 1.063 -12.864 -7.274 1.00 0.00 C
47
+ ATOM 46 C ASP A 6 -0.179 -12.680 -6.406 1.00 0.00 C
48
+ ATOM 47 CB ASP A 6 1.355 -14.354 -7.464 1.00 0.00 C
49
+ ATOM 48 O ASP A 6 -1.262 -13.157 -6.752 1.00 0.00 O
50
+ ATOM 49 CG ASP A 6 1.795 -15.040 -6.182 1.00 0.00 C
51
+ ATOM 50 OD1 ASP A 6 2.324 -14.359 -5.277 1.00 0.00 O
52
+ ATOM 51 OD2 ASP A 6 1.613 -16.272 -6.078 1.00 0.00 O
53
+ ATOM 52 N VAL A 7 -0.083 -12.038 -5.137 1.00 0.00 N
54
+ ATOM 53 CA VAL A 7 -1.282 -11.682 -4.385 1.00 0.00 C
55
+ ATOM 54 C VAL A 7 -1.784 -10.311 -4.831 1.00 0.00 C
56
+ ATOM 55 CB VAL A 7 -1.017 -11.684 -2.862 1.00 0.00 C
57
+ ATOM 56 O VAL A 7 -1.060 -9.318 -4.739 1.00 0.00 O
58
+ ATOM 57 CG1 VAL A 7 -2.300 -11.376 -2.091 1.00 0.00 C
59
+ ATOM 58 CG2 VAL A 7 -0.437 -13.027 -2.423 1.00 0.00 C
60
+ ATOM 59 N PRO A 8 -3.009 -10.276 -5.368 1.00 0.00 N
61
+ ATOM 60 CA PRO A 8 -3.486 -9.001 -5.906 1.00 0.00 C
62
+ ATOM 61 C PRO A 8 -3.755 -7.964 -4.819 1.00 0.00 C
63
+ ATOM 62 CB PRO A 8 -4.781 -9.384 -6.627 1.00 0.00 C
64
+ ATOM 63 O PRO A 8 -4.030 -8.325 -3.671 1.00 0.00 O
65
+ ATOM 64 CG PRO A 8 -5.264 -10.608 -5.920 1.00 0.00 C
66
+ ATOM 65 CD PRO A 8 -4.071 -11.378 -5.431 1.00 0.00 C
67
+ ATOM 66 N LEU A 9 -3.569 -6.762 -5.187 1.00 0.00 N
68
+ ATOM 67 CA LEU A 9 -3.979 -5.668 -4.313 1.00 0.00 C
69
+ ATOM 68 C LEU A 9 -5.493 -5.652 -4.135 1.00 0.00 C
70
+ ATOM 69 CB LEU A 9 -3.505 -4.326 -4.877 1.00 0.00 C
71
+ ATOM 70 O LEU A 9 -6.230 -6.102 -5.016 1.00 0.00 O
72
+ ATOM 71 CG LEU A 9 -1.992 -4.116 -4.947 1.00 0.00 C
73
+ ATOM 72 CD1 LEU A 9 -1.668 -2.849 -5.731 1.00 0.00 C
74
+ ATOM 73 CD2 LEU A 9 -1.394 -4.050 -3.545 1.00 0.00 C
75
+ ATOM 74 N PRO A 10 -6.003 -5.222 -2.979 1.00 0.00 N
76
+ ATOM 75 CA PRO A 10 -7.448 -5.057 -2.809 1.00 0.00 C
77
+ ATOM 76 C PRO A 10 -8.058 -4.103 -3.834 1.00 0.00 C
78
+ ATOM 77 CB PRO A 10 -7.573 -4.490 -1.393 1.00 0.00 C
79
+ ATOM 78 O PRO A 10 -7.351 -3.266 -4.401 1.00 0.00 O
80
+ ATOM 79 CG PRO A 10 -6.245 -4.748 -0.759 1.00 0.00 C
81
+ ATOM 80 CD PRO A 10 -5.203 -4.801 -1.840 1.00 0.00 C
82
+ ATOM 81 N ALA A 11 -9.360 -4.216 -4.049 1.00 0.00 N
83
+ ATOM 82 CA ALA A 11 -10.071 -3.346 -4.982 1.00 0.00 C
84
+ ATOM 83 C ALA A 11 -9.883 -1.877 -4.615 1.00 0.00 C
85
+ ATOM 84 CB ALA A 11 -11.557 -3.697 -5.011 1.00 0.00 C
86
+ ATOM 85 O ALA A 11 -9.969 -1.507 -3.442 1.00 0.00 O
87
+ ATOM 86 N GLY A 12 -9.561 -1.008 -5.590 1.00 0.00 N
88
+ ATOM 87 CA GLY A 12 -9.409 0.419 -5.354 1.00 0.00 C
89
+ ATOM 88 C GLY A 12 -7.983 0.823 -5.033 1.00 0.00 C
90
+ ATOM 89 O GLY A 12 -7.688 2.010 -4.877 1.00 0.00 O
91
+ ATOM 90 N TRP A 13 -7.121 -0.169 -4.867 1.00 0.00 N
92
+ ATOM 91 CA TRP A 13 -5.721 0.106 -4.560 1.00 0.00 C
93
+ ATOM 92 C TRP A 13 -4.852 -0.044 -5.803 1.00 0.00 C
94
+ ATOM 93 CB TRP A 13 -5.220 -0.826 -3.453 1.00 0.00 C
95
+ ATOM 94 O TRP A 13 -5.164 -0.835 -6.695 1.00 0.00 O
96
+ ATOM 95 CG TRP A 13 -5.783 -0.522 -2.097 1.00 0.00 C
97
+ ATOM 96 CD1 TRP A 13 -7.059 -0.757 -1.664 1.00 0.00 C
98
+ ATOM 97 CD2 TRP A 13 -5.090 0.079 -1.000 1.00 0.00 C
99
+ ATOM 98 CE2 TRP A 13 -6.008 0.177 0.070 1.00 0.00 C
100
+ ATOM 99 CE3 TRP A 13 -3.781 0.543 -0.816 1.00 0.00 C
101
+ ATOM 100 NE1 TRP A 13 -7.200 -0.339 -0.361 1.00 0.00 N
102
+ ATOM 101 CH2 TRP A 13 -4.369 1.169 1.460 1.00 0.00 C
103
+ ATOM 102 CZ2 TRP A 13 -5.656 0.722 1.307 1.00 0.00 C
104
+ ATOM 103 CZ3 TRP A 13 -3.434 1.085 0.416 1.00 0.00 C
105
+ ATOM 104 N GLU A 14 -3.849 0.703 -5.845 1.00 0.00 N
106
+ ATOM 105 CA GLU A 14 -2.854 0.610 -6.909 1.00 0.00 C
107
+ ATOM 106 C GLU A 14 -1.438 0.743 -6.353 1.00 0.00 C
108
+ ATOM 107 CB GLU A 14 -3.103 1.681 -7.973 1.00 0.00 C
109
+ ATOM 108 O GLU A 14 -1.232 1.352 -5.302 1.00 0.00 O
110
+ ATOM 109 CG GLU A 14 -4.346 1.434 -8.815 1.00 0.00 C
111
+ ATOM 110 CD GLU A 14 -4.585 2.509 -9.863 1.00 0.00 C
112
+ ATOM 111 OE1 GLU A 14 -3.733 3.414 -10.009 1.00 0.00 O
113
+ ATOM 112 OE2 GLU A 14 -5.634 2.446 -10.542 1.00 0.00 O
114
+ ATOM 113 N MET A 15 -0.502 0.084 -6.938 1.00 0.00 N
115
+ ATOM 114 CA MET A 15 0.908 0.246 -6.597 1.00 0.00 C
116
+ ATOM 115 C MET A 15 1.604 1.173 -7.589 1.00 0.00 C
117
+ ATOM 116 CB MET A 15 1.614 -1.110 -6.566 1.00 0.00 C
118
+ ATOM 117 O MET A 15 1.334 1.119 -8.791 1.00 0.00 O
119
+ ATOM 118 CG MET A 15 3.062 -1.037 -6.110 1.00 0.00 C
120
+ ATOM 119 SD MET A 15 3.911 -2.662 -6.201 1.00 0.00 S
121
+ ATOM 120 CE MET A 15 3.845 -2.958 -7.990 1.00 0.00 C
122
+ ATOM 121 N ALA A 16 2.360 2.036 -7.160 1.00 0.00 N
123
+ ATOM 122 CA ALA A 16 3.154 2.949 -7.978 1.00 0.00 C
124
+ ATOM 123 C ALA A 16 4.598 3.011 -7.487 1.00 0.00 C
125
+ ATOM 124 CB ALA A 16 2.534 4.344 -7.973 1.00 0.00 C
126
+ ATOM 125 O ALA A 16 4.907 2.547 -6.387 1.00 0.00 O
127
+ ATOM 126 N LYS A 17 5.561 3.474 -8.322 1.00 0.00 N
128
+ ATOM 127 CA LYS A 17 6.977 3.626 -8.004 1.00 0.00 C
129
+ ATOM 128 C LYS A 17 7.428 5.074 -8.178 1.00 0.00 C
130
+ ATOM 129 CB LYS A 17 7.827 2.705 -8.879 1.00 0.00 C
131
+ ATOM 130 O LYS A 17 6.997 5.755 -9.110 1.00 0.00 O
132
+ ATOM 131 CG LYS A 17 7.601 1.222 -8.619 1.00 0.00 C
133
+ ATOM 132 CD LYS A 17 8.520 0.359 -9.474 1.00 0.00 C
134
+ ATOM 133 CE LYS A 17 8.272 -1.125 -9.239 1.00 0.00 C
135
+ ATOM 134 NZ LYS A 17 9.097 -1.976 -10.147 1.00 0.00 N
136
+ ATOM 135 N THR A 18 8.098 5.592 -7.118 1.00 0.00 N
137
+ ATOM 136 CA THR A 18 8.736 6.894 -7.273 1.00 0.00 C
138
+ ATOM 137 C THR A 18 9.810 6.844 -8.357 1.00 0.00 C
139
+ ATOM 138 CB THR A 18 9.362 7.371 -5.950 1.00 0.00 C
140
+ ATOM 139 O THR A 18 10.123 5.772 -8.880 1.00 0.00 O
141
+ ATOM 140 CG2 THR A 18 8.355 7.295 -4.807 1.00 0.00 C
142
+ ATOM 141 OG1 THR A 18 10.489 6.545 -5.635 1.00 0.00 O
143
+ ATOM 142 N SER A 19 10.409 7.949 -8.766 1.00 0.00 N
144
+ ATOM 143 CA SER A 19 11.493 7.999 -9.742 1.00 0.00 C
145
+ ATOM 144 C SER A 19 12.705 7.207 -9.262 1.00 0.00 C
146
+ ATOM 145 CB SER A 19 11.896 9.446 -10.023 1.00 0.00 C
147
+ ATOM 146 O SER A 19 13.491 6.713 -10.073 1.00 0.00 O
148
+ ATOM 147 OG SER A 19 12.317 10.091 -8.833 1.00 0.00 O
149
+ ATOM 148 N SER A 20 12.809 7.119 -7.960 1.00 0.00 N
150
+ ATOM 149 CA SER A 20 13.953 6.386 -7.428 1.00 0.00 C
151
+ ATOM 150 C SER A 20 13.660 4.893 -7.336 1.00 0.00 C
152
+ ATOM 151 CB SER A 20 14.340 6.924 -6.049 1.00 0.00 C
153
+ ATOM 152 O SER A 20 14.548 4.099 -7.019 1.00 0.00 O
154
+ ATOM 153 OG SER A 20 13.256 6.813 -5.144 1.00 0.00 O
155
+ ATOM 154 N GLY A 21 12.408 4.512 -7.645 1.00 0.00 N
156
+ ATOM 155 CA GLY A 21 12.076 3.097 -7.684 1.00 0.00 C
157
+ ATOM 156 C GLY A 21 11.402 2.607 -6.416 1.00 0.00 C
158
+ ATOM 157 O GLY A 21 11.134 1.413 -6.272 1.00 0.00 O
159
+ ATOM 158 N GLN A 22 11.172 3.559 -5.374 1.00 0.00 N
160
+ ATOM 159 CA GLN A 22 10.486 3.142 -4.156 1.00 0.00 C
161
+ ATOM 160 C GLN A 22 8.997 2.927 -4.409 1.00 0.00 C
162
+ ATOM 161 CB GLN A 22 10.685 4.176 -3.047 1.00 0.00 C
163
+ ATOM 162 O GLN A 22 8.342 3.761 -5.038 1.00 0.00 O
164
+ ATOM 163 CG GLN A 22 12.115 4.255 -2.530 1.00 0.00 C
165
+ ATOM 164 CD GLN A 22 12.313 5.369 -1.518 1.00 0.00 C
166
+ ATOM 165 NE2 GLN A 22 13.142 5.115 -0.511 1.00 0.00 N
167
+ ATOM 166 OE1 GLN A 22 11.727 6.450 -1.642 1.00 0.00 O
168
+ ATOM 167 N ARG A 23 8.546 1.769 -3.932 1.00 0.00 N
169
+ ATOM 168 CA ARG A 23 7.137 1.434 -4.116 1.00 0.00 C
170
+ ATOM 169 C ARG A 23 6.268 2.137 -3.079 1.00 0.00 C
171
+ ATOM 170 CB ARG A 23 6.928 -0.079 -4.035 1.00 0.00 C
172
+ ATOM 171 O ARG A 23 6.640 2.228 -1.907 1.00 0.00 O
173
+ ATOM 172 CG ARG A 23 7.617 -0.856 -5.146 1.00 0.00 C
174
+ ATOM 173 CD ARG A 23 7.426 -2.358 -4.985 1.00 0.00 C
175
+ ATOM 174 NE ARG A 23 8.252 -3.109 -5.927 1.00 0.00 N
176
+ ATOM 175 NH1 ARG A 23 7.667 -5.186 -5.102 1.00 0.00 N
177
+ ATOM 176 NH2 ARG A 23 9.128 -5.016 -6.860 1.00 0.00 N
178
+ ATOM 177 CZ ARG A 23 8.347 -4.436 -5.961 1.00 0.00 C
179
+ ATOM 178 N TYR A 24 5.249 2.717 -3.417 1.00 0.00 N
180
+ ATOM 179 CA TYR A 24 4.207 3.177 -2.506 1.00 0.00 C
181
+ ATOM 180 C TYR A 24 2.824 2.816 -3.032 1.00 0.00 C
182
+ ATOM 181 CB TYR A 24 4.307 4.692 -2.296 1.00 0.00 C
183
+ ATOM 182 O TYR A 24 2.682 2.377 -4.176 1.00 0.00 O
184
+ ATOM 183 CG TYR A 24 4.016 5.497 -3.539 1.00 0.00 C
185
+ ATOM 184 CD1 TYR A 24 5.000 5.711 -4.501 1.00 0.00 C
186
+ ATOM 185 CD2 TYR A 24 2.756 6.046 -3.754 1.00 0.00 C
187
+ ATOM 186 CE1 TYR A 24 4.737 6.454 -5.647 1.00 0.00 C
188
+ ATOM 187 CE2 TYR A 24 2.481 6.791 -4.896 1.00 0.00 C
189
+ ATOM 188 OH TYR A 24 3.210 7.726 -6.968 1.00 0.00 O
190
+ ATOM 189 CZ TYR A 24 3.476 6.988 -5.835 1.00 0.00 C
191
+ ATOM 190 N PHE A 25 1.866 2.836 -2.278 1.00 0.00 N
192
+ ATOM 191 CA PHE A 25 0.526 2.340 -2.571 1.00 0.00 C
193
+ ATOM 192 C PHE A 25 -0.499 3.464 -2.480 1.00 0.00 C
194
+ ATOM 193 CB PHE A 25 0.150 1.207 -1.613 1.00 0.00 C
195
+ ATOM 194 O PHE A 25 -0.437 4.295 -1.571 1.00 0.00 O
196
+ ATOM 195 CG PHE A 25 1.070 0.018 -1.687 1.00 0.00 C
197
+ ATOM 196 CD1 PHE A 25 0.828 -1.010 -2.589 1.00 0.00 C
198
+ ATOM 197 CD2 PHE A 25 2.177 -0.071 -0.853 1.00 0.00 C
199
+ ATOM 198 CE1 PHE A 25 1.679 -2.111 -2.661 1.00 0.00 C
200
+ ATOM 199 CE2 PHE A 25 3.031 -1.168 -0.918 1.00 0.00 C
201
+ ATOM 200 CZ PHE A 25 2.779 -2.187 -1.822 1.00 0.00 C
202
+ ATOM 201 N LEU A 26 -1.329 3.459 -3.404 1.00 0.00 N
203
+ ATOM 202 CA LEU A 26 -2.416 4.425 -3.521 1.00 0.00 C
204
+ ATOM 203 C LEU A 26 -3.756 3.778 -3.187 1.00 0.00 C
205
+ ATOM 204 CB LEU A 26 -2.459 5.016 -4.932 1.00 0.00 C
206
+ ATOM 205 O LEU A 26 -4.103 2.735 -3.747 1.00 0.00 O
207
+ ATOM 206 CG LEU A 26 -1.174 5.680 -5.428 1.00 0.00 C
208
+ ATOM 207 CD1 LEU A 26 -1.214 5.846 -6.944 1.00 0.00 C
209
+ ATOM 208 CD2 LEU A 26 -0.970 7.028 -4.743 1.00 0.00 C
210
+ ATOM 209 N ASN A 27 -4.393 4.377 -2.177 1.00 0.00 N
211
+ ATOM 210 CA ASN A 27 -5.765 4.012 -1.840 1.00 0.00 C
212
+ ATOM 211 C ASN A 27 -6.768 5.000 -2.427 1.00 0.00 C
213
+ ATOM 212 CB ASN A 27 -5.939 3.918 -0.322 1.00 0.00 C
214
+ ATOM 213 O ASN A 27 -7.006 6.065 -1.854 1.00 0.00 O
215
+ ATOM 214 CG ASN A 27 -7.342 3.510 0.081 1.00 0.00 C
216
+ ATOM 215 ND2 ASN A 27 -7.607 3.503 1.382 1.00 0.00 N
217
+ ATOM 216 OD1 ASN A 27 -8.181 3.203 -0.770 1.00 0.00 O
218
+ ATOM 217 N HIS A 28 -7.357 4.666 -3.564 1.00 0.00 N
219
+ ATOM 218 CA HIS A 28 -8.257 5.572 -4.269 1.00 0.00 C
220
+ ATOM 219 C HIS A 28 -9.598 5.685 -3.551 1.00 0.00 C
221
+ ATOM 220 CB HIS A 28 -8.471 5.103 -5.709 1.00 0.00 C
222
+ ATOM 221 O HIS A 28 -10.376 6.603 -3.820 1.00 0.00 O
223
+ ATOM 222 CG HIS A 28 -7.234 5.156 -6.547 1.00 0.00 C
224
+ ATOM 223 CD2 HIS A 28 -6.356 4.186 -6.899 1.00 0.00 C
225
+ ATOM 224 ND1 HIS A 28 -6.776 6.320 -7.127 1.00 0.00 N
226
+ ATOM 225 CE1 HIS A 28 -5.669 6.062 -7.803 1.00 0.00 C
227
+ ATOM 226 NE2 HIS A 28 -5.393 4.776 -7.680 1.00 0.00 N
228
+ ATOM 227 N ILE A 29 -9.842 4.783 -2.641 1.00 0.00 N
229
+ ATOM 228 CA ILE A 29 -11.082 4.818 -1.875 1.00 0.00 C
230
+ ATOM 229 C ILE A 29 -10.999 5.909 -0.809 1.00 0.00 C
231
+ ATOM 230 CB ILE A 29 -11.381 3.450 -1.220 1.00 0.00 C
232
+ ATOM 231 O ILE A 29 -11.881 6.766 -0.719 1.00 0.00 O
233
+ ATOM 232 CG1 ILE A 29 -11.583 2.376 -2.295 1.00 0.00 C
234
+ ATOM 233 CG2 ILE A 29 -12.605 3.546 -0.305 1.00 0.00 C
235
+ ATOM 234 CD1 ILE A 29 -11.628 0.956 -1.749 1.00 0.00 C
236
+ ATOM 235 N ASP A 30 -9.882 5.942 -0.120 1.00 0.00 N
237
+ ATOM 236 CA ASP A 30 -9.708 6.910 0.959 1.00 0.00 C
238
+ ATOM 237 C ASP A 30 -8.917 8.126 0.483 1.00 0.00 C
239
+ ATOM 238 CB ASP A 30 -9.007 6.262 2.155 1.00 0.00 C
240
+ ATOM 239 O ASP A 30 -8.715 9.078 1.240 1.00 0.00 O
241
+ ATOM 240 CG ASP A 30 -9.863 5.217 2.850 1.00 0.00 C
242
+ ATOM 241 OD1 ASP A 30 -11.102 5.235 2.681 1.00 0.00 O
243
+ ATOM 242 OD2 ASP A 30 -9.295 4.373 3.574 1.00 0.00 O
244
+ ATOM 243 N GLN A 31 -8.599 8.099 -0.785 1.00 0.00 N
245
+ ATOM 244 CA GLN A 31 -7.777 9.187 -1.306 1.00 0.00 C
246
+ ATOM 245 C GLN A 31 -6.532 9.397 -0.449 1.00 0.00 C
247
+ ATOM 246 CB GLN A 31 -8.586 10.483 -1.384 1.00 0.00 C
248
+ ATOM 247 O GLN A 31 -6.201 10.529 -0.093 1.00 0.00 O
249
+ ATOM 248 CG GLN A 31 -9.747 10.424 -2.367 1.00 0.00 C
250
+ ATOM 249 CD GLN A 31 -9.291 10.437 -3.814 1.00 0.00 C
251
+ ATOM 250 NE2 GLN A 31 -9.488 9.321 -4.507 1.00 0.00 N
252
+ ATOM 251 OE1 GLN A 31 -8.767 11.441 -4.305 1.00 0.00 O
253
+ ATOM 252 N THR A 32 -5.910 8.336 -0.085 1.00 0.00 N
254
+ ATOM 253 CA THR A 32 -4.677 8.405 0.690 1.00 0.00 C
255
+ ATOM 254 C THR A 32 -3.561 7.624 0.003 1.00 0.00 C
256
+ ATOM 255 CB THR A 32 -4.882 7.865 2.117 1.00 0.00 C
257
+ ATOM 256 O THR A 32 -3.813 6.873 -0.942 1.00 0.00 O
258
+ ATOM 257 CG2 THR A 32 -6.066 8.544 2.799 1.00 0.00 C
259
+ ATOM 258 OG1 THR A 32 -5.126 6.454 2.057 1.00 0.00 O
260
+ ATOM 259 N THR A 33 -2.414 7.886 0.417 1.00 0.00 N
261
+ ATOM 260 CA THR A 33 -1.235 7.122 0.024 1.00 0.00 C
262
+ ATOM 261 C THR A 33 -0.519 6.563 1.250 1.00 0.00 C
263
+ ATOM 262 CB THR A 33 -0.258 7.985 -0.795 1.00 0.00 C
264
+ ATOM 263 O THR A 33 -0.636 7.113 2.348 1.00 0.00 O
265
+ ATOM 264 CG2 THR A 33 -0.950 8.599 -2.008 1.00 0.00 C
266
+ ATOM 265 OG1 THR A 33 0.251 9.037 0.034 1.00 0.00 O
267
+ ATOM 266 N THR A 34 0.067 5.479 1.094 1.00 0.00 N
268
+ ATOM 267 CA THR A 34 0.828 4.883 2.187 1.00 0.00 C
269
+ ATOM 268 C THR A 34 2.028 4.109 1.651 1.00 0.00 C
270
+ ATOM 269 CB THR A 34 -0.054 3.947 3.035 1.00 0.00 C
271
+ ATOM 270 O THR A 34 2.012 3.639 0.511 1.00 0.00 O
272
+ ATOM 271 CG2 THR A 34 -0.523 2.746 2.219 1.00 0.00 C
273
+ ATOM 272 OG1 THR A 34 0.699 3.482 4.161 1.00 0.00 O
274
+ ATOM 273 N TRP A 35 3.129 4.041 2.491 1.00 0.00 N
275
+ ATOM 274 CA TRP A 35 4.296 3.225 2.176 1.00 0.00 C
276
+ ATOM 275 C TRP A 35 4.037 1.758 2.503 1.00 0.00 C
277
+ ATOM 276 CB TRP A 35 5.524 3.722 2.942 1.00 0.00 C
278
+ ATOM 277 O TRP A 35 4.770 0.876 2.047 1.00 0.00 O
279
+ ATOM 278 CG TRP A 35 5.954 5.110 2.571 1.00 0.00 C
280
+ ATOM 279 CD1 TRP A 35 5.823 6.243 3.325 1.00 0.00 C
281
+ ATOM 280 CD2 TRP A 35 6.578 5.513 1.348 1.00 0.00 C
282
+ ATOM 281 CE2 TRP A 35 6.799 6.905 1.429 1.00 0.00 C
283
+ ATOM 282 CE3 TRP A 35 6.973 4.829 0.190 1.00 0.00 C
284
+ ATOM 283 NE1 TRP A 35 6.330 7.325 2.644 1.00 0.00 N
285
+ ATOM 284 CH2 TRP A 35 7.776 6.935 -0.726 1.00 0.00 C
286
+ ATOM 285 CZ2 TRP A 35 7.400 7.628 0.396 1.00 0.00 C
287
+ ATOM 286 CZ3 TRP A 35 7.570 5.550 -0.838 1.00 0.00 C
288
+ ATOM 287 N GLN A 36 3.017 1.540 3.350 1.00 0.00 N
289
+ ATOM 288 CA GLN A 36 2.729 0.195 3.837 1.00 0.00 C
290
+ ATOM 289 C GLN A 36 1.866 -0.576 2.841 1.00 0.00 C
291
+ ATOM 290 CB GLN A 36 2.035 0.253 5.198 1.00 0.00 C
292
+ ATOM 291 O GLN A 36 0.804 -0.102 2.435 1.00 0.00 O
293
+ ATOM 292 CG GLN A 36 1.923 -1.099 5.889 1.00 0.00 C
294
+ ATOM 293 CD GLN A 36 1.382 -0.994 7.303 1.00 0.00 C
295
+ ATOM 294 NE2 GLN A 36 1.301 -2.125 7.993 1.00 0.00 N
296
+ ATOM 295 OE1 GLN A 36 1.043 0.098 7.771 1.00 0.00 O
297
+ ATOM 296 N ASP A 37 2.331 -1.717 2.443 1.00 0.00 N
298
+ ATOM 297 CA ASP A 37 1.563 -2.599 1.571 1.00 0.00 C
299
+ ATOM 298 C ASP A 37 0.270 -3.050 2.246 1.00 0.00 C
300
+ ATOM 299 CB ASP A 37 2.398 -3.817 1.169 1.00 0.00 C
301
+ ATOM 300 O ASP A 37 0.299 -3.605 3.346 1.00 0.00 O
302
+ ATOM 301 CG ASP A 37 1.752 -4.643 0.071 1.00 0.00 C
303
+ ATOM 302 OD1 ASP A 37 0.514 -4.810 0.081 1.00 0.00 O
304
+ ATOM 303 OD2 ASP A 37 2.490 -5.134 -0.812 1.00 0.00 O
305
+ ATOM 304 N PRO A 38 -0.846 -2.775 1.653 1.00 0.00 N
306
+ ATOM 305 CA PRO A 38 -2.115 -3.115 2.301 1.00 0.00 C
307
+ ATOM 306 C PRO A 38 -2.290 -4.618 2.502 1.00 0.00 C
308
+ ATOM 307 CB PRO A 38 -3.164 -2.567 1.330 1.00 0.00 C
309
+ ATOM 308 O PRO A 38 -3.193 -5.047 3.227 1.00 0.00 O
310
+ ATOM 309 CG PRO A 38 -2.513 -2.634 -0.014 1.00 0.00 C
311
+ ATOM 310 CD PRO A 38 -1.057 -2.303 0.145 1.00 0.00 C
312
+ ATOM 311 N ARG A 39 -1.490 -5.481 1.774 1.00 0.00 N
313
+ ATOM 312 CA ARG A 39 -1.582 -6.931 1.905 1.00 0.00 C
314
+ ATOM 313 C ARG A 39 -0.831 -7.418 3.139 1.00 0.00 C
315
+ ATOM 314 CB ARG A 39 -1.034 -7.620 0.653 1.00 0.00 C
316
+ ATOM 315 O ARG A 39 -0.875 -8.605 3.471 1.00 0.00 O
317
+ ATOM 316 CG ARG A 39 -1.760 -7.238 -0.627 1.00 0.00 C
318
+ ATOM 317 CD ARG A 39 -1.058 -7.791 -1.860 1.00 0.00 C
319
+ ATOM 318 NE ARG A 39 0.259 -7.189 -2.047 1.00 0.00 N
320
+ ATOM 319 NH1 ARG A 39 0.717 -8.303 -4.017 1.00 0.00 N
321
+ ATOM 320 NH2 ARG A 39 2.249 -6.841 -3.139 1.00 0.00 N
322
+ ATOM 321 CZ ARG A 39 1.072 -7.447 -3.067 1.00 0.00 C
323
+ ATOM 322 N LYS A 40 -0.125 -6.451 3.787 1.00 0.00 N
324
+ ATOM 323 CA LYS A 40 0.538 -6.769 5.049 1.00 0.00 C
325
+ ATOM 324 C LYS A 40 -0.348 -6.419 6.240 1.00 0.00 C
326
+ ATOM 325 CB LYS A 40 1.874 -6.032 5.155 1.00 0.00 C
327
+ ATOM 326 O LYS A 40 -0.354 -7.128 7.248 1.00 0.00 O
328
+ ATOM 327 CG LYS A 40 2.924 -6.506 4.160 1.00 0.00 C
329
+ ATOM 328 CD LYS A 40 4.244 -5.770 4.347 1.00 0.00 C
330
+ ATOM 329 CE LYS A 40 5.277 -6.203 3.316 1.00 0.00 C
331
+ ATOM 330 NZ LYS A 40 6.539 -5.411 3.430 1.00 0.00 N
332
+ ATOM 331 OXT LYS A 40 -0.718 -5.463 5.624 1.00 0.00 O
333
+ TER 332 LYS A 40
334
+ END
1k9r/1k9r_protein_processed_fix.pdb ADDED
@@ -0,0 +1,642 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N PHE A 1 2.398 -14.288 13.638 1.00 0.00 N
3
+ ATOM 2 CA PHE A 1 2.574 -15.720 13.262 1.00 0.00 C
4
+ ATOM 3 C PHE A 1 2.767 -15.851 11.749 1.00 0.00 C
5
+ ATOM 4 O PHE A 1 1.829 -16.083 11.011 1.00 0.00 O
6
+ ATOM 5 CB PHE A 1 1.281 -16.407 13.700 1.00 0.00 C
7
+ ATOM 6 CG PHE A 1 1.580 -17.828 14.114 1.00 0.00 C
8
+ ATOM 7 CD1 PHE A 1 2.103 -18.733 13.183 1.00 0.00 C
9
+ ATOM 8 CD2 PHE A 1 1.334 -18.240 15.429 1.00 0.00 C
10
+ ATOM 9 CE1 PHE A 1 2.381 -20.050 13.566 1.00 0.00 C
11
+ ATOM 10 CE2 PHE A 1 1.612 -19.558 15.813 1.00 0.00 C
12
+ ATOM 11 CZ PHE A 1 2.135 -20.463 14.882 1.00 0.00 C
13
+ ATOM 12 HA PHE A 1 3.354 -16.116 13.681 1.00 0.00 H
14
+ ATOM 13 HB2 PHE A 1 0.880 -15.922 14.439 1.00 0.00 H
15
+ ATOM 14 HB3 PHE A 1 0.638 -16.400 12.974 1.00 0.00 H
16
+ ATOM 15 HD1 PHE A 1 2.266 -18.459 12.309 1.00 0.00 H
17
+ ATOM 16 HD2 PHE A 1 0.986 -17.639 16.047 1.00 0.00 H
18
+ ATOM 17 HE1 PHE A 1 2.729 -20.651 12.947 1.00 0.00 H
19
+ ATOM 18 HE2 PHE A 1 1.449 -19.832 16.687 1.00 0.00 H
20
+ ATOM 19 HZ PHE A 1 2.319 -21.338 15.137 1.00 0.00 H
21
+ ATOM 20 N GLU A 2 3.976 -15.703 11.280 1.00 0.00 N
22
+ ATOM 21 CA GLU A 2 4.228 -15.819 9.815 1.00 0.00 C
23
+ ATOM 22 C GLU A 2 3.296 -14.880 9.042 1.00 0.00 C
24
+ ATOM 23 O GLU A 2 2.542 -14.124 9.620 1.00 0.00 O
25
+ ATOM 24 CB GLU A 2 3.922 -17.277 9.473 1.00 0.00 C
26
+ ATOM 25 CG GLU A 2 5.097 -17.876 8.696 1.00 0.00 C
27
+ ATOM 26 CD GLU A 2 4.581 -18.966 7.753 1.00 0.00 C
28
+ ATOM 27 OE1 GLU A 2 3.523 -19.506 8.027 1.00 0.00 O
29
+ ATOM 28 OE2 GLU A 2 5.254 -19.240 6.773 1.00 0.00 O
30
+ ATOM 29 H GLU A 2 4.671 -15.538 11.759 1.00 0.00 H
31
+ ATOM 30 HA GLU A 2 5.136 -15.574 9.579 1.00 0.00 H
32
+ ATOM 31 HB2 GLU A 2 3.767 -17.784 10.285 1.00 0.00 H
33
+ ATOM 32 HB3 GLU A 2 3.110 -17.332 8.945 1.00 0.00 H
34
+ ATOM 33 HG2 GLU A 2 5.549 -17.183 8.189 1.00 0.00 H
35
+ ATOM 34 HG3 GLU A 2 5.748 -18.248 9.311 1.00 0.00 H
36
+ ATOM 35 N ILE A 3 3.343 -14.924 7.739 1.00 0.00 N
37
+ ATOM 36 CA ILE A 3 2.461 -14.035 6.930 1.00 0.00 C
38
+ ATOM 37 C ILE A 3 1.342 -14.854 6.273 1.00 0.00 C
39
+ ATOM 38 O ILE A 3 1.553 -15.987 5.888 1.00 0.00 O
40
+ ATOM 39 CB ILE A 3 3.379 -13.431 5.867 1.00 0.00 C
41
+ ATOM 40 CG1 ILE A 3 4.439 -12.560 6.544 1.00 0.00 C
42
+ ATOM 41 CG2 ILE A 3 2.554 -12.571 4.906 1.00 0.00 C
43
+ ATOM 42 CD1 ILE A 3 3.754 -11.430 7.316 1.00 0.00 C
44
+ ATOM 43 H ILE A 3 3.858 -15.441 7.284 1.00 0.00 H
45
+ ATOM 44 HA ILE A 3 2.031 -13.353 7.469 1.00 0.00 H
46
+ ATOM 45 HB ILE A 3 3.812 -14.145 5.373 1.00 0.00 H
47
+ ATOM 46 HG12 ILE A 3 4.976 -13.097 7.147 1.00 0.00 H
48
+ ATOM 47 HG13 ILE A 3 5.042 -12.192 5.879 1.00 0.00 H
49
+ ATOM 48 HG21 ILE A 3 3.137 -12.188 4.232 1.00 0.00 H
50
+ ATOM 49 HG22 ILE A 3 1.881 -13.121 4.476 1.00 0.00 H
51
+ ATOM 50 HG23 ILE A 3 2.120 -11.858 5.400 1.00 0.00 H
52
+ ATOM 51 HD11 ILE A 3 4.426 -10.878 7.745 1.00 0.00 H
53
+ ATOM 52 HD12 ILE A 3 3.234 -10.888 6.703 1.00 0.00 H
54
+ ATOM 53 HD13 ILE A 3 3.167 -11.808 7.990 1.00 0.00 H
55
+ ATOM 54 N PRO A 4 0.180 -14.255 6.165 1.00 0.00 N
56
+ ATOM 55 CA PRO A 4 -0.974 -14.951 5.546 1.00 0.00 C
57
+ ATOM 56 C PRO A 4 -0.772 -15.079 4.034 1.00 0.00 C
58
+ ATOM 57 O PRO A 4 0.187 -14.577 3.482 1.00 0.00 O
59
+ ATOM 58 CB PRO A 4 -2.158 -14.041 5.862 1.00 0.00 C
60
+ ATOM 59 CG PRO A 4 -1.559 -12.684 6.057 1.00 0.00 C
61
+ ATOM 60 CD PRO A 4 -0.169 -12.892 6.601 1.00 0.00 C
62
+ ATOM 61 HA PRO A 4 -1.098 -15.853 5.880 1.00 0.00 H
63
+ ATOM 62 HB2 PRO A 4 -2.803 -14.040 5.138 1.00 0.00 H
64
+ ATOM 63 HB3 PRO A 4 -2.626 -14.337 6.659 1.00 0.00 H
65
+ ATOM 64 HG2 PRO A 4 -1.530 -12.197 5.218 1.00 0.00 H
66
+ ATOM 65 HG3 PRO A 4 -2.093 -12.158 6.672 1.00 0.00 H
67
+ ATOM 66 HD2 PRO A 4 0.453 -12.236 6.249 1.00 0.00 H
68
+ ATOM 67 HD3 PRO A 4 -0.149 -12.812 7.567 1.00 0.00 H
69
+ ATOM 68 N ASP A 5 -1.667 -15.748 3.359 1.00 0.00 N
70
+ ATOM 69 CA ASP A 5 -1.523 -15.907 1.884 1.00 0.00 C
71
+ ATOM 70 C ASP A 5 -2.850 -15.604 1.185 1.00 0.00 C
72
+ ATOM 71 O ASP A 5 -3.442 -16.460 0.556 1.00 0.00 O
73
+ ATOM 72 CB ASP A 5 -1.131 -17.371 1.681 1.00 0.00 C
74
+ ATOM 73 CG ASP A 5 -0.358 -17.515 0.369 1.00 0.00 C
75
+ ATOM 74 OD1 ASP A 5 -0.957 -17.318 -0.675 1.00 0.00 O
76
+ ATOM 75 OD2 ASP A 5 0.822 -17.821 0.430 1.00 0.00 O
77
+ ATOM 76 H ASP A 5 -2.362 -16.122 3.701 1.00 0.00 H
78
+ ATOM 77 HA ASP A 5 -0.865 -15.300 1.512 1.00 0.00 H
79
+ ATOM 78 HB2 ASP A 5 -0.586 -17.676 2.424 1.00 0.00 H
80
+ ATOM 79 HB3 ASP A 5 -1.924 -17.929 1.663 1.00 0.00 H
81
+ ATOM 80 N ASP A 6 -3.323 -14.392 1.287 1.00 0.00 N
82
+ ATOM 81 CA ASP A 6 -4.612 -14.037 0.627 1.00 0.00 C
83
+ ATOM 82 C ASP A 6 -4.433 -12.789 -0.245 1.00 0.00 C
84
+ ATOM 83 O ASP A 6 -4.238 -12.879 -1.440 1.00 0.00 O
85
+ ATOM 84 CB ASP A 6 -5.584 -13.762 1.774 1.00 0.00 C
86
+ ATOM 85 CG ASP A 6 -6.591 -14.910 1.877 1.00 0.00 C
87
+ ATOM 86 OD1 ASP A 6 -6.263 -16.000 1.435 1.00 0.00 O
88
+ ATOM 87 OD2 ASP A 6 -7.671 -14.681 2.396 1.00 0.00 O
89
+ ATOM 88 H ASP A 6 -2.944 -13.752 1.718 1.00 0.00 H
90
+ ATOM 89 HA ASP A 6 -4.934 -14.742 0.044 1.00 0.00 H
91
+ ATOM 90 HB2 ASP A 6 -5.097 -13.670 2.608 1.00 0.00 H
92
+ ATOM 91 HB3 ASP A 6 -6.049 -12.924 1.623 1.00 0.00 H
93
+ ATOM 92 N VAL A 7 -4.499 -11.625 0.343 1.00 0.00 N
94
+ ATOM 93 CA VAL A 7 -4.334 -10.377 -0.455 1.00 0.00 C
95
+ ATOM 94 C VAL A 7 -3.542 -9.337 0.349 1.00 0.00 C
96
+ ATOM 95 O VAL A 7 -3.725 -9.214 1.543 1.00 0.00 O
97
+ ATOM 96 CB VAL A 7 -5.758 -9.885 -0.713 1.00 0.00 C
98
+ ATOM 97 CG1 VAL A 7 -6.490 -9.717 0.621 1.00 0.00 C
99
+ ATOM 98 CG2 VAL A 7 -5.710 -8.540 -1.440 1.00 0.00 C
100
+ ATOM 99 H VAL A 7 -4.635 -11.507 1.184 1.00 0.00 H
101
+ ATOM 100 HA VAL A 7 -3.846 -10.527 -1.280 1.00 0.00 H
102
+ ATOM 101 HB VAL A 7 -6.228 -10.532 -1.261 1.00 0.00 H
103
+ ATOM 102 HG11 VAL A 7 -7.394 -9.405 0.457 1.00 0.00 H
104
+ ATOM 103 HG12 VAL A 7 -6.522 -10.570 1.083 1.00 0.00 H
105
+ ATOM 104 HG13 VAL A 7 -6.019 -9.070 1.169 1.00 0.00 H
106
+ ATOM 105 HG21 VAL A 7 -6.614 -8.228 -1.604 1.00 0.00 H
107
+ ATOM 106 HG22 VAL A 7 -5.239 -7.893 -0.892 1.00 0.00 H
108
+ ATOM 107 HG23 VAL A 7 -5.247 -8.645 -2.286 1.00 0.00 H
109
+ ATOM 108 N PRO A 8 -2.682 -8.614 -0.332 1.00 0.00 N
110
+ ATOM 109 CA PRO A 8 -1.866 -7.578 0.347 1.00 0.00 C
111
+ ATOM 110 C PRO A 8 -2.734 -6.368 0.705 1.00 0.00 C
112
+ ATOM 111 O PRO A 8 -2.759 -5.922 1.836 1.00 0.00 O
113
+ ATOM 112 CB PRO A 8 -0.818 -7.204 -0.696 1.00 0.00 C
114
+ ATOM 113 CG PRO A 8 -1.442 -7.543 -2.013 1.00 0.00 C
115
+ ATOM 114 CD PRO A 8 -2.392 -8.688 -1.772 1.00 0.00 C
116
+ ATOM 115 HA PRO A 8 -1.473 -7.886 1.178 1.00 0.00 H
117
+ ATOM 116 HB2 PRO A 8 -0.594 -6.262 -0.646 1.00 0.00 H
118
+ ATOM 117 HB3 PRO A 8 0.005 -7.699 -0.560 1.00 0.00 H
119
+ ATOM 118 HG2 PRO A 8 -1.914 -6.777 -2.376 1.00 0.00 H
120
+ ATOM 119 HG3 PRO A 8 -0.763 -7.791 -2.660 1.00 0.00 H
121
+ ATOM 120 HD2 PRO A 8 -3.199 -8.597 -2.302 1.00 0.00 H
122
+ ATOM 121 HD3 PRO A 8 -1.991 -9.538 -2.010 1.00 0.00 H
123
+ ATOM 122 N LEU A 9 -3.445 -5.834 -0.250 1.00 0.00 N
124
+ ATOM 123 CA LEU A 9 -4.312 -4.653 0.034 1.00 0.00 C
125
+ ATOM 124 C LEU A 9 -5.764 -4.960 -0.361 1.00 0.00 C
126
+ ATOM 125 O LEU A 9 -6.004 -5.716 -1.281 1.00 0.00 O
127
+ ATOM 126 CB LEU A 9 -3.740 -3.528 -0.828 1.00 0.00 C
128
+ ATOM 127 CG LEU A 9 -2.291 -3.255 -0.414 1.00 0.00 C
129
+ ATOM 128 CD1 LEU A 9 -1.339 -3.950 -1.389 1.00 0.00 C
130
+ ATOM 129 CD2 LEU A 9 -2.027 -1.749 -0.432 1.00 0.00 C
131
+ ATOM 130 H LEU A 9 -3.461 -6.112 -1.064 1.00 0.00 H
132
+ ATOM 131 HA LEU A 9 -4.321 -4.416 0.974 1.00 0.00 H
133
+ ATOM 132 HB2 LEU A 9 -3.778 -3.774 -1.765 1.00 0.00 H
134
+ ATOM 133 HB3 LEU A 9 -4.273 -2.724 -0.724 1.00 0.00 H
135
+ ATOM 134 HG LEU A 9 -2.144 -3.598 0.481 1.00 0.00 H
136
+ ATOM 135 HD11 LEU A 9 -0.422 -3.776 -1.125 1.00 0.00 H
137
+ ATOM 136 HD12 LEU A 9 -1.503 -4.906 -1.376 1.00 0.00 H
138
+ ATOM 137 HD13 LEU A 9 -1.488 -3.609 -2.285 1.00 0.00 H
139
+ ATOM 138 HD21 LEU A 9 -1.109 -1.578 -0.170 1.00 0.00 H
140
+ ATOM 139 HD22 LEU A 9 -2.177 -1.405 -1.326 1.00 0.00 H
141
+ ATOM 140 HD23 LEU A 9 -2.628 -1.308 0.189 1.00 0.00 H
142
+ ATOM 141 N PRO A 10 -6.691 -4.367 0.355 1.00 0.00 N
143
+ ATOM 142 CA PRO A 10 -8.130 -4.595 0.066 1.00 0.00 C
144
+ ATOM 143 C PRO A 10 -8.543 -3.898 -1.234 1.00 0.00 C
145
+ ATOM 144 O PRO A 10 -7.714 -3.528 -2.042 1.00 0.00 O
146
+ ATOM 145 CB PRO A 10 -8.840 -3.978 1.267 1.00 0.00 C
147
+ ATOM 146 CG PRO A 10 -7.887 -2.955 1.798 1.00 0.00 C
148
+ ATOM 147 CD PRO A 10 -6.496 -3.441 1.481 1.00 0.00 C
149
+ ATOM 148 HA PRO A 10 -8.346 -5.532 -0.057 1.00 0.00 H
150
+ ATOM 149 HB2 PRO A 10 -9.682 -3.572 1.007 1.00 0.00 H
151
+ ATOM 150 HB3 PRO A 10 -9.044 -4.649 1.937 1.00 0.00 H
152
+ ATOM 151 HG2 PRO A 10 -8.050 -2.090 1.390 1.00 0.00 H
153
+ ATOM 152 HG3 PRO A 10 -8.002 -2.843 2.755 1.00 0.00 H
154
+ ATOM 153 HD2 PRO A 10 -5.910 -2.707 1.240 1.00 0.00 H
155
+ ATOM 154 HD3 PRO A 10 -6.093 -3.887 2.242 1.00 0.00 H
156
+ ATOM 155 N ALA A 11 -9.820 -3.722 -1.442 1.00 0.00 N
157
+ ATOM 156 CA ALA A 11 -10.289 -3.055 -2.692 1.00 0.00 C
158
+ ATOM 157 C ALA A 11 -10.012 -1.550 -2.629 1.00 0.00 C
159
+ ATOM 158 O ALA A 11 -9.707 -1.008 -1.587 1.00 0.00 O
160
+ ATOM 159 CB ALA A 11 -11.794 -3.322 -2.741 1.00 0.00 C
161
+ ATOM 160 H ALA A 11 -10.443 -3.966 -0.902 1.00 0.00 H
162
+ ATOM 161 HA ALA A 11 -9.834 -3.391 -3.480 1.00 0.00 H
163
+ ATOM 162 HB1 ALA A 11 -12.170 -2.913 -3.536 1.00 0.00 H
164
+ ATOM 163 HB2 ALA A 11 -11.953 -4.279 -2.764 1.00 0.00 H
165
+ ATOM 164 HB3 ALA A 11 -12.216 -2.944 -1.953 1.00 0.00 H
166
+ ATOM 165 N GLY A 12 -10.119 -0.873 -3.741 1.00 0.00 N
167
+ ATOM 166 CA GLY A 12 -9.860 0.595 -3.747 1.00 0.00 C
168
+ ATOM 167 C GLY A 12 -8.374 0.863 -3.482 1.00 0.00 C
169
+ ATOM 168 O GLY A 12 -7.982 1.969 -3.171 1.00 0.00 O
170
+ ATOM 169 H GLY A 12 -10.334 -1.210 -4.502 1.00 0.00 H
171
+ ATOM 170 HA2 GLY A 12 -10.118 0.974 -4.602 1.00 0.00 H
172
+ ATOM 171 HA3 GLY A 12 -10.401 1.030 -3.070 1.00 0.00 H
173
+ ATOM 172 N TRP A 13 -7.543 -0.140 -3.597 1.00 0.00 N
174
+ ATOM 173 CA TRP A 13 -6.088 0.065 -3.345 1.00 0.00 C
175
+ ATOM 174 C TRP A 13 -5.282 -0.190 -4.621 1.00 0.00 C
176
+ ATOM 175 O TRP A 13 -5.582 -1.087 -5.383 1.00 0.00 O
177
+ ATOM 176 CB TRP A 13 -5.734 -0.966 -2.280 1.00 0.00 C
178
+ ATOM 177 CG TRP A 13 -5.866 -0.342 -0.935 1.00 0.00 C
179
+ ATOM 178 CD1 TRP A 13 -6.963 -0.411 -0.149 1.00 0.00 C
180
+ ATOM 179 CD2 TRP A 13 -4.889 0.450 -0.210 1.00 0.00 C
181
+ ATOM 180 NE1 TRP A 13 -6.719 0.289 1.020 1.00 0.00 N
182
+ ATOM 181 CE2 TRP A 13 -5.449 0.837 1.028 1.00 0.00 C
183
+ ATOM 182 CE3 TRP A 13 -3.581 0.862 -0.507 1.00 0.00 C
184
+ ATOM 183 CZ2 TRP A 13 -4.730 1.610 1.942 1.00 0.00 C
185
+ ATOM 184 CZ3 TRP A 13 -2.857 1.638 0.407 1.00 0.00 C
186
+ ATOM 185 CH2 TRP A 13 -3.428 2.011 1.627 1.00 0.00 C
187
+ ATOM 186 H TRP A 13 -7.768 -0.941 -3.814 1.00 0.00 H
188
+ ATOM 187 HA TRP A 13 -5.887 0.971 -3.064 1.00 0.00 H
189
+ ATOM 188 HB2 TRP A 13 -6.321 -1.735 -2.351 1.00 0.00 H
190
+ ATOM 189 HB3 TRP A 13 -4.828 -1.287 -2.413 1.00 0.00 H
191
+ ATOM 190 HD1 TRP A 13 -7.752 -0.856 -0.359 1.00 0.00 H
192
+ ATOM 191 HE1 TRP A 13 -7.286 0.373 1.661 1.00 0.00 H
193
+ ATOM 192 HE3 TRP A 13 -3.192 0.618 -1.316 1.00 0.00 H
194
+ ATOM 193 HZ2 TRP A 13 -5.114 1.856 2.753 1.00 0.00 H
195
+ ATOM 194 HZ3 TRP A 13 -1.991 1.907 0.201 1.00 0.00 H
196
+ ATOM 195 HH2 TRP A 13 -2.942 2.526 2.230 1.00 0.00 H
197
+ ATOM 196 N GLU A 14 -4.262 0.589 -4.863 1.00 0.00 N
198
+ ATOM 197 CA GLU A 14 -3.452 0.374 -6.096 1.00 0.00 C
199
+ ATOM 198 C GLU A 14 -1.955 0.471 -5.803 1.00 0.00 C
200
+ ATOM 199 O GLU A 14 -1.397 1.554 -5.781 1.00 0.00 O
201
+ ATOM 200 CB GLU A 14 -3.857 1.502 -7.046 1.00 0.00 C
202
+ ATOM 201 CG GLU A 14 -4.481 0.910 -8.310 1.00 0.00 C
203
+ ATOM 202 CD GLU A 14 -5.906 0.442 -8.008 1.00 0.00 C
204
+ ATOM 203 OE1 GLU A 14 -6.774 1.292 -7.890 1.00 0.00 O
205
+ ATOM 204 OE2 GLU A 14 -6.104 -0.756 -7.900 1.00 0.00 O
206
+ ATOM 205 H GLU A 14 -4.005 1.237 -4.360 1.00 0.00 H
207
+ ATOM 206 HA GLU A 14 -3.612 -0.508 -6.467 1.00 0.00 H
208
+ ATOM 207 HB2 GLU A 14 -4.489 2.094 -6.609 1.00 0.00 H
209
+ ATOM 208 HB3 GLU A 14 -3.081 2.037 -7.277 1.00 0.00 H
210
+ ATOM 209 HG2 GLU A 14 -4.492 1.573 -9.018 1.00 0.00 H
211
+ ATOM 210 HG3 GLU A 14 -3.947 0.165 -8.627 1.00 0.00 H
212
+ ATOM 211 N MET A 15 -1.282 -0.637 -5.610 1.00 0.00 N
213
+ ATOM 212 CA MET A 15 0.179 -0.547 -5.368 1.00 0.00 C
214
+ ATOM 213 C MET A 15 0.824 0.071 -6.599 1.00 0.00 C
215
+ ATOM 214 O MET A 15 0.735 -0.448 -7.694 1.00 0.00 O
216
+ ATOM 215 CB MET A 15 0.695 -1.968 -5.164 1.00 0.00 C
217
+ ATOM 216 CG MET A 15 0.283 -2.862 -6.339 1.00 0.00 C
218
+ ATOM 217 SD MET A 15 -0.068 -4.532 -5.735 1.00 0.00 S
219
+ ATOM 218 CE MET A 15 -1.470 -4.110 -4.672 1.00 0.00 C
220
+ ATOM 219 H MET A 15 -1.614 -1.430 -5.610 1.00 0.00 H
221
+ ATOM 220 HA MET A 15 0.385 -0.004 -4.591 1.00 0.00 H
222
+ ATOM 221 HB2 MET A 15 1.661 -1.958 -5.081 1.00 0.00 H
223
+ ATOM 222 HB3 MET A 15 0.343 -2.330 -4.336 1.00 0.00 H
224
+ ATOM 223 HG2 MET A 15 -0.501 -2.495 -6.778 1.00 0.00 H
225
+ ATOM 224 HG3 MET A 15 0.992 -2.889 -7.001 1.00 0.00 H
226
+ ATOM 225 HE1 MET A 15 -1.806 -4.914 -4.245 1.00 0.00 H
227
+ ATOM 226 HE2 MET A 15 -1.183 -3.479 -3.993 1.00 0.00 H
228
+ ATOM 227 HE3 MET A 15 -2.173 -3.710 -5.207 1.00 0.00 H
229
+ ATOM 228 N ALA A 16 1.457 1.183 -6.431 1.00 0.00 N
230
+ ATOM 229 CA ALA A 16 2.096 1.856 -7.590 1.00 0.00 C
231
+ ATOM 230 C ALA A 16 3.501 2.306 -7.199 1.00 0.00 C
232
+ ATOM 231 O ALA A 16 4.047 1.851 -6.212 1.00 0.00 O
233
+ ATOM 232 CB ALA A 16 1.185 3.049 -7.891 1.00 0.00 C
234
+ ATOM 233 H ALA A 16 1.547 1.588 -5.677 1.00 0.00 H
235
+ ATOM 234 HA ALA A 16 2.193 1.282 -8.366 1.00 0.00 H
236
+ ATOM 235 HB1 ALA A 16 1.540 3.545 -8.645 1.00 0.00 H
237
+ ATOM 236 HB2 ALA A 16 0.294 2.730 -8.104 1.00 0.00 H
238
+ ATOM 237 HB3 ALA A 16 1.143 3.629 -7.114 1.00 0.00 H
239
+ ATOM 238 N LYS A 17 4.102 3.181 -7.955 1.00 0.00 N
240
+ ATOM 239 CA LYS A 17 5.477 3.620 -7.592 1.00 0.00 C
241
+ ATOM 240 C LYS A 17 5.553 5.136 -7.454 1.00 0.00 C
242
+ ATOM 241 O LYS A 17 5.003 5.878 -8.244 1.00 0.00 O
243
+ ATOM 242 CB LYS A 17 6.373 3.130 -8.729 1.00 0.00 C
244
+ ATOM 243 CG LYS A 17 5.934 3.783 -10.043 1.00 0.00 C
245
+ ATOM 244 CD LYS A 17 6.843 3.305 -11.177 1.00 0.00 C
246
+ ATOM 245 CE LYS A 17 7.563 4.505 -11.795 1.00 0.00 C
247
+ ATOM 246 NZ LYS A 17 8.859 4.590 -11.062 1.00 0.00 N
248
+ ATOM 247 H LYS A 17 3.770 3.539 -8.663 1.00 0.00 H
249
+ ATOM 248 HA LYS A 17 5.752 3.258 -6.735 1.00 0.00 H
250
+ ATOM 249 HB2 LYS A 17 7.299 3.349 -8.541 1.00 0.00 H
251
+ ATOM 250 HB3 LYS A 17 6.319 2.164 -8.803 1.00 0.00 H
252
+ ATOM 251 HG2 LYS A 17 5.011 3.555 -10.237 1.00 0.00 H
253
+ ATOM 252 HG3 LYS A 17 5.977 4.749 -9.966 1.00 0.00 H
254
+ ATOM 253 HD2 LYS A 17 7.490 2.667 -10.838 1.00 0.00 H
255
+ ATOM 254 HD3 LYS A 17 6.319 2.847 -11.853 1.00 0.00 H
256
+ ATOM 255 HE2 LYS A 17 7.704 4.379 -12.746 1.00 0.00 H
257
+ ATOM 256 HE3 LYS A 17 7.045 5.319 -11.690 1.00 0.00 H
258
+ ATOM 257 HZ1 LYS A 17 9.083 5.444 -10.954 1.00 0.00 H
259
+ ATOM 258 HZ2 LYS A 17 8.776 4.202 -10.265 1.00 0.00 H
260
+ ATOM 259 HZ3 LYS A 17 9.492 4.174 -11.529 1.00 0.00 H
261
+ ATOM 260 N THR A 18 6.231 5.597 -6.439 1.00 0.00 N
262
+ ATOM 261 CA THR A 18 6.347 7.065 -6.226 1.00 0.00 C
263
+ ATOM 262 C THR A 18 7.792 7.442 -5.904 1.00 0.00 C
264
+ ATOM 263 O THR A 18 8.717 6.713 -6.196 1.00 0.00 O
265
+ ATOM 264 CB THR A 18 5.441 7.360 -5.030 1.00 0.00 C
266
+ ATOM 265 OG1 THR A 18 5.431 8.760 -4.784 1.00 0.00 O
267
+ ATOM 266 CG2 THR A 18 5.966 6.626 -3.791 1.00 0.00 C
268
+ ATOM 267 H THR A 18 6.635 5.110 -5.856 1.00 0.00 H
269
+ ATOM 268 HA THR A 18 6.092 7.572 -7.013 1.00 0.00 H
270
+ ATOM 269 HB THR A 18 4.540 7.056 -5.223 1.00 0.00 H
271
+ ATOM 270 HG1 THR A 18 5.048 8.913 -4.052 1.00 0.00 H
272
+ ATOM 271 HG21 THR A 18 5.389 6.815 -3.034 1.00 0.00 H
273
+ ATOM 272 HG22 THR A 18 5.975 5.671 -3.960 1.00 0.00 H
274
+ ATOM 273 HG23 THR A 18 6.867 6.927 -3.594 1.00 0.00 H
275
+ ATOM 274 N SER A 19 7.980 8.578 -5.292 1.00 0.00 N
276
+ ATOM 275 CA SER A 19 9.358 9.031 -4.928 1.00 0.00 C
277
+ ATOM 276 C SER A 19 10.320 8.876 -6.118 1.00 0.00 C
278
+ ATOM 277 O SER A 19 10.451 9.766 -6.934 1.00 0.00 O
279
+ ATOM 278 CB SER A 19 9.773 8.134 -3.759 1.00 0.00 C
280
+ ATOM 279 OG SER A 19 11.189 8.034 -3.719 1.00 0.00 O
281
+ ATOM 280 H SER A 19 7.350 9.119 -5.067 1.00 0.00 H
282
+ ATOM 281 HA SER A 19 9.382 9.970 -4.687 1.00 0.00 H
283
+ ATOM 282 HB2 SER A 19 9.441 8.500 -2.924 1.00 0.00 H
284
+ ATOM 283 HB3 SER A 19 9.379 7.253 -3.859 1.00 0.00 H
285
+ ATOM 284 HG SER A 19 11.417 7.543 -3.077 1.00 0.00 H
286
+ ATOM 285 N SER A 20 10.994 7.758 -6.231 1.00 0.00 N
287
+ ATOM 286 CA SER A 20 11.936 7.570 -7.373 1.00 0.00 C
288
+ ATOM 287 C SER A 20 12.034 6.090 -7.744 1.00 0.00 C
289
+ ATOM 288 O SER A 20 12.046 5.728 -8.904 1.00 0.00 O
290
+ ATOM 289 CB SER A 20 13.282 8.089 -6.867 1.00 0.00 C
291
+ ATOM 290 OG SER A 20 13.667 9.224 -7.627 1.00 0.00 O
292
+ ATOM 291 H SER A 20 10.942 7.095 -5.686 1.00 0.00 H
293
+ ATOM 292 HA SER A 20 11.643 8.039 -8.170 1.00 0.00 H
294
+ ATOM 293 HB2 SER A 20 13.217 8.323 -5.928 1.00 0.00 H
295
+ ATOM 294 HB3 SER A 20 13.956 7.395 -6.940 1.00 0.00 H
296
+ ATOM 295 HG SER A 20 12.986 9.676 -7.820 1.00 0.00 H
297
+ ATOM 296 N GLY A 21 12.104 5.238 -6.767 1.00 0.00 N
298
+ ATOM 297 CA GLY A 21 12.201 3.778 -7.052 1.00 0.00 C
299
+ ATOM 298 C GLY A 21 11.601 2.987 -5.887 1.00 0.00 C
300
+ ATOM 299 O GLY A 21 12.133 1.978 -5.471 1.00 0.00 O
301
+ ATOM 300 H GLY A 21 12.099 5.448 -5.933 1.00 0.00 H
302
+ ATOM 301 HA2 GLY A 21 11.731 3.568 -7.874 1.00 0.00 H
303
+ ATOM 302 HA3 GLY A 21 13.128 3.525 -7.183 1.00 0.00 H
304
+ ATOM 303 N GLN A 22 10.495 3.436 -5.358 1.00 0.00 N
305
+ ATOM 304 CA GLN A 22 9.862 2.708 -4.221 1.00 0.00 C
306
+ ATOM 305 C GLN A 22 8.381 2.452 -4.518 1.00 0.00 C
307
+ ATOM 306 O GLN A 22 7.678 3.318 -5.009 1.00 0.00 O
308
+ ATOM 307 CB GLN A 22 10.013 3.641 -3.019 1.00 0.00 C
309
+ ATOM 308 CG GLN A 22 11.127 3.122 -2.107 1.00 0.00 C
310
+ ATOM 309 CD GLN A 22 12.478 3.635 -2.608 1.00 0.00 C
311
+ ATOM 310 OE1 GLN A 22 13.063 3.063 -3.506 1.00 0.00 O
312
+ ATOM 311 NE2 GLN A 22 13.002 4.698 -2.062 1.00 0.00 N
313
+ ATOM 312 H GLN A 22 10.080 4.144 -5.616 1.00 0.00 H
314
+ ATOM 313 HA GLN A 22 10.273 1.844 -4.063 1.00 0.00 H
315
+ ATOM 314 HB2 GLN A 22 10.220 4.540 -3.319 1.00 0.00 H
316
+ ATOM 315 HB3 GLN A 22 9.177 3.691 -2.529 1.00 0.00 H
317
+ ATOM 316 HG2 GLN A 22 10.976 3.418 -1.196 1.00 0.00 H
318
+ ATOM 317 HG3 GLN A 22 11.123 2.152 -2.095 1.00 0.00 H
319
+ ATOM 318 HE21 GLN A 22 12.588 5.103 -1.426 1.00 0.00 H
320
+ ATOM 319 HE22 GLN A 22 13.761 4.993 -2.338 1.00 0.00 H
321
+ ATOM 320 N ARG A 23 7.900 1.271 -4.227 1.00 0.00 N
322
+ ATOM 321 CA ARG A 23 6.465 0.976 -4.499 1.00 0.00 C
323
+ ATOM 322 C ARG A 23 5.588 1.494 -3.375 1.00 0.00 C
324
+ ATOM 323 O ARG A 23 5.723 1.100 -2.234 1.00 0.00 O
325
+ ATOM 324 CB ARG A 23 6.335 -0.546 -4.577 1.00 0.00 C
326
+ ATOM 325 CG ARG A 23 6.100 -0.945 -6.032 1.00 0.00 C
327
+ ATOM 326 CD ARG A 23 7.445 -1.090 -6.747 1.00 0.00 C
328
+ ATOM 327 NE ARG A 23 7.564 -2.548 -7.046 1.00 0.00 N
329
+ ATOM 328 CZ ARG A 23 6.888 -3.091 -8.032 1.00 0.00 C
330
+ ATOM 329 NH1 ARG A 23 6.089 -2.371 -8.782 1.00 0.00 N
331
+ ATOM 330 NH2 ARG A 23 7.012 -4.368 -8.269 1.00 0.00 N
332
+ ATOM 331 H ARG A 23 8.351 0.626 -3.881 1.00 0.00 H
333
+ ATOM 332 HA ARG A 23 6.182 1.405 -5.322 1.00 0.00 H
334
+ ATOM 333 HB2 ARG A 23 7.139 -0.970 -4.238 1.00 0.00 H
335
+ ATOM 334 HB3 ARG A 23 5.599 -0.849 -4.022 1.00 0.00 H
336
+ ATOM 335 HG2 ARG A 23 5.610 -1.781 -6.073 1.00 0.00 H
337
+ ATOM 336 HG3 ARG A 23 5.557 -0.276 -6.477 1.00 0.00 H
338
+ ATOM 337 HD2 ARG A 23 7.470 -0.561 -7.560 1.00 0.00 H
339
+ ATOM 338 HD3 ARG A 23 8.176 -0.785 -6.187 1.00 0.00 H
340
+ ATOM 339 HE ARG A 23 8.082 -3.039 -6.566 1.00 0.00 H
341
+ ATOM 340 HH11 ARG A 23 6.001 -1.529 -8.632 1.00 0.00 H
342
+ ATOM 341 HH12 ARG A 23 5.653 -2.741 -9.424 1.00 0.00 H
343
+ ATOM 342 HH21 ARG A 23 7.533 -4.847 -7.781 1.00 0.00 H
344
+ ATOM 343 HH22 ARG A 23 6.572 -4.730 -8.913 1.00 0.00 H
345
+ ATOM 344 N TYR A 24 4.660 2.339 -3.696 1.00 0.00 N
346
+ ATOM 345 CA TYR A 24 3.740 2.840 -2.649 1.00 0.00 C
347
+ ATOM 346 C TYR A 24 2.380 2.217 -2.884 1.00 0.00 C
348
+ ATOM 347 O TYR A 24 2.196 1.431 -3.795 1.00 0.00 O
349
+ ATOM 348 CB TYR A 24 3.702 4.374 -2.790 1.00 0.00 C
350
+ ATOM 349 CG TYR A 24 2.868 4.782 -3.987 1.00 0.00 C
351
+ ATOM 350 CD1 TYR A 24 3.447 4.815 -5.254 1.00 0.00 C
352
+ ATOM 351 CD2 TYR A 24 1.514 5.117 -3.828 1.00 0.00 C
353
+ ATOM 352 CE1 TYR A 24 2.684 5.181 -6.365 1.00 0.00 C
354
+ ATOM 353 CE2 TYR A 24 0.753 5.482 -4.943 1.00 0.00 C
355
+ ATOM 354 CZ TYR A 24 1.344 5.513 -6.212 1.00 0.00 C
356
+ ATOM 355 OH TYR A 24 0.610 5.873 -7.317 1.00 0.00 O
357
+ ATOM 356 H TYR A 24 4.523 2.647 -4.487 1.00 0.00 H
358
+ ATOM 357 HA TYR A 24 4.024 2.608 -1.751 1.00 0.00 H
359
+ ATOM 358 HB2 TYR A 24 3.334 4.768 -1.984 1.00 0.00 H
360
+ ATOM 359 HB3 TYR A 24 4.604 4.717 -2.887 1.00 0.00 H
361
+ ATOM 360 HD1 TYR A 24 4.344 4.593 -5.360 1.00 0.00 H
362
+ ATOM 361 HD2 TYR A 24 1.124 5.096 -2.984 1.00 0.00 H
363
+ ATOM 362 HE1 TYR A 24 3.074 5.202 -7.209 1.00 0.00 H
364
+ ATOM 363 HE2 TYR A 24 -0.144 5.704 -4.842 1.00 0.00 H
365
+ ATOM 364 HH TYR A 24 1.075 5.768 -8.009 1.00 0.00 H
366
+ ATOM 365 N PHE A 25 1.435 2.546 -2.075 1.00 0.00 N
367
+ ATOM 366 CA PHE A 25 0.099 1.958 -2.257 1.00 0.00 C
368
+ ATOM 367 C PHE A 25 -0.932 3.067 -2.322 1.00 0.00 C
369
+ ATOM 368 O PHE A 25 -1.342 3.640 -1.328 1.00 0.00 O
370
+ ATOM 369 CB PHE A 25 -0.045 1.008 -1.074 1.00 0.00 C
371
+ ATOM 370 CG PHE A 25 0.992 -0.074 -1.292 1.00 0.00 C
372
+ ATOM 371 CD1 PHE A 25 2.325 0.118 -0.894 1.00 0.00 C
373
+ ATOM 372 CD2 PHE A 25 0.628 -1.246 -1.956 1.00 0.00 C
374
+ ATOM 373 CE1 PHE A 25 3.281 -0.874 -1.158 1.00 0.00 C
375
+ ATOM 374 CE2 PHE A 25 1.585 -2.230 -2.224 1.00 0.00 C
376
+ ATOM 375 CZ PHE A 25 2.909 -2.046 -1.826 1.00 0.00 C
377
+ ATOM 376 H PHE A 25 1.513 3.094 -1.417 1.00 0.00 H
378
+ ATOM 377 HA PHE A 25 -0.030 1.468 -3.084 1.00 0.00 H
379
+ ATOM 378 HB2 PHE A 25 0.105 1.471 -0.235 1.00 0.00 H
380
+ ATOM 379 HB3 PHE A 25 -0.938 0.632 -1.035 1.00 0.00 H
381
+ ATOM 380 HD1 PHE A 25 2.573 0.900 -0.457 1.00 0.00 H
382
+ ATOM 381 HD2 PHE A 25 -0.254 -1.373 -2.221 1.00 0.00 H
383
+ ATOM 382 HE1 PHE A 25 4.163 -0.753 -0.889 1.00 0.00 H
384
+ ATOM 383 HE2 PHE A 25 1.338 -3.009 -2.669 1.00 0.00 H
385
+ ATOM 384 HZ PHE A 25 3.544 -2.702 -2.004 1.00 0.00 H
386
+ ATOM 385 N LEU A 26 -1.309 3.384 -3.530 1.00 0.00 N
387
+ ATOM 386 CA LEU A 26 -2.284 4.472 -3.777 1.00 0.00 C
388
+ ATOM 387 C LEU A 26 -3.642 4.094 -3.181 1.00 0.00 C
389
+ ATOM 388 O LEU A 26 -4.383 3.298 -3.729 1.00 0.00 O
390
+ ATOM 389 CB LEU A 26 -2.330 4.567 -5.318 1.00 0.00 C
391
+ ATOM 390 CG LEU A 26 -2.737 5.964 -5.852 1.00 0.00 C
392
+ ATOM 391 CD1 LEU A 26 -2.460 7.107 -4.867 1.00 0.00 C
393
+ ATOM 392 CD2 LEU A 26 -1.977 6.241 -7.142 1.00 0.00 C
394
+ ATOM 393 H LEU A 26 -1.024 2.993 -4.241 1.00 0.00 H
395
+ ATOM 394 HA LEU A 26 -2.045 5.320 -3.370 1.00 0.00 H
396
+ ATOM 395 HB2 LEU A 26 -1.457 4.337 -5.673 1.00 0.00 H
397
+ ATOM 396 HB3 LEU A 26 -2.956 3.907 -5.655 1.00 0.00 H
398
+ ATOM 397 HG LEU A 26 -3.696 5.938 -5.994 1.00 0.00 H
399
+ ATOM 398 HD11 LEU A 26 -2.737 7.949 -5.262 1.00 0.00 H
400
+ ATOM 399 HD12 LEU A 26 -2.957 6.956 -4.048 1.00 0.00 H
401
+ ATOM 400 HD13 LEU A 26 -1.511 7.140 -4.668 1.00 0.00 H
402
+ ATOM 401 HD21 LEU A 26 -2.226 7.114 -7.483 1.00 0.00 H
403
+ ATOM 402 HD22 LEU A 26 -1.023 6.223 -6.966 1.00 0.00 H
404
+ ATOM 403 HD23 LEU A 26 -2.197 5.563 -7.799 1.00 0.00 H
405
+ ATOM 404 N ASN A 27 -3.954 4.660 -2.049 1.00 0.00 N
406
+ ATOM 405 CA ASN A 27 -5.244 4.362 -1.370 1.00 0.00 C
407
+ ATOM 406 C ASN A 27 -6.387 5.112 -2.062 1.00 0.00 C
408
+ ATOM 407 O ASN A 27 -6.546 6.305 -1.898 1.00 0.00 O
409
+ ATOM 408 CB ASN A 27 -5.033 4.872 0.062 1.00 0.00 C
410
+ ATOM 409 CG ASN A 27 -6.352 4.885 0.833 1.00 0.00 C
411
+ ATOM 410 OD1 ASN A 27 -7.326 5.460 0.394 1.00 0.00 O
412
+ ATOM 411 ND2 ASN A 27 -6.417 4.280 1.985 1.00 0.00 N
413
+ ATOM 412 H ASN A 27 -3.452 5.223 -1.635 1.00 0.00 H
414
+ ATOM 413 HA ASN A 27 -5.482 3.422 -1.393 1.00 0.00 H
415
+ ATOM 414 HB2 ASN A 27 -4.391 4.307 0.520 1.00 0.00 H
416
+ ATOM 415 HB3 ASN A 27 -4.658 5.766 0.039 1.00 0.00 H
417
+ ATOM 416 HD21 ASN A 27 -7.150 4.288 2.434 1.00 0.00 H
418
+ ATOM 417 HD22 ASN A 27 -5.727 3.872 2.296 1.00 0.00 H
419
+ ATOM 418 N HIS A 28 -7.188 4.421 -2.825 1.00 0.00 N
420
+ ATOM 419 CA HIS A 28 -8.323 5.101 -3.513 1.00 0.00 C
421
+ ATOM 420 C HIS A 28 -9.514 5.206 -2.560 1.00 0.00 C
422
+ ATOM 421 O HIS A 28 -10.345 6.083 -2.678 1.00 0.00 O
423
+ ATOM 422 CB HIS A 28 -8.660 4.206 -4.707 1.00 0.00 C
424
+ ATOM 423 CG HIS A 28 -8.677 5.034 -5.962 1.00 0.00 C
425
+ ATOM 424 ND1 HIS A 28 -9.545 6.101 -6.133 1.00 0.00 N
426
+ ATOM 425 CD2 HIS A 28 -7.937 4.964 -7.117 1.00 0.00 C
427
+ ATOM 426 CE1 HIS A 28 -9.309 6.625 -7.350 1.00 0.00 C
428
+ ATOM 427 NE2 HIS A 28 -8.338 5.970 -7.992 1.00 0.00 N
429
+ ATOM 428 H HIS A 28 -7.120 3.577 -2.974 1.00 0.00 H
430
+ ATOM 429 HA HIS A 28 -8.102 6.002 -3.795 1.00 0.00 H
431
+ ATOM 430 HB2 HIS A 28 -8.005 3.495 -4.786 1.00 0.00 H
432
+ ATOM 431 HB3 HIS A 28 -9.523 3.784 -4.574 1.00 0.00 H
433
+ ATOM 432 HD1 HIS A 28 -10.128 6.378 -5.565 1.00 0.00 H
434
+ ATOM 433 HD2 HIS A 28 -7.270 4.340 -7.289 1.00 0.00 H
435
+ ATOM 434 HE1 HIS A 28 -9.766 7.355 -7.701 1.00 0.00 H
436
+ ATOM 435 HE2 HIS A 28 -8.027 6.134 -8.777 1.00 0.00 H
437
+ ATOM 436 N ILE A 29 -9.595 4.313 -1.617 1.00 0.00 N
438
+ ATOM 437 CA ILE A 29 -10.727 4.347 -0.645 1.00 0.00 C
439
+ ATOM 438 C ILE A 29 -10.817 5.724 0.018 1.00 0.00 C
440
+ ATOM 439 O ILE A 29 -11.887 6.270 0.201 1.00 0.00 O
441
+ ATOM 440 CB ILE A 29 -10.409 3.262 0.391 1.00 0.00 C
442
+ ATOM 441 CG1 ILE A 29 -9.026 3.496 1.013 1.00 0.00 C
443
+ ATOM 442 CG2 ILE A 29 -10.441 1.892 -0.287 1.00 0.00 C
444
+ ATOM 443 CD1 ILE A 29 -8.725 2.384 2.022 1.00 0.00 C
445
+ ATOM 444 H ILE A 29 -9.030 3.676 -1.497 1.00 0.00 H
446
+ ATOM 445 HA ILE A 29 -11.581 4.188 -1.076 1.00 0.00 H
447
+ ATOM 446 HB ILE A 29 -11.074 3.298 1.096 1.00 0.00 H
448
+ ATOM 447 HG12 ILE A 29 -8.347 3.510 0.320 1.00 0.00 H
449
+ ATOM 448 HG13 ILE A 29 -9.000 4.360 1.452 1.00 0.00 H
450
+ ATOM 449 HG21 ILE A 29 -10.240 1.203 0.366 1.00 0.00 H
451
+ ATOM 450 HG22 ILE A 29 -11.323 1.736 -0.660 1.00 0.00 H
452
+ ATOM 451 HG23 ILE A 29 -9.781 1.867 -0.997 1.00 0.00 H
453
+ ATOM 452 HD11 ILE A 29 -7.851 2.532 2.415 1.00 0.00 H
454
+ ATOM 453 HD12 ILE A 29 -9.398 2.389 2.720 1.00 0.00 H
455
+ ATOM 454 HD13 ILE A 29 -8.735 1.526 1.570 1.00 0.00 H
456
+ ATOM 455 N ASP A 30 -9.701 6.286 0.378 1.00 0.00 N
457
+ ATOM 456 CA ASP A 30 -9.709 7.628 1.031 1.00 0.00 C
458
+ ATOM 457 C ASP A 30 -8.738 8.580 0.317 1.00 0.00 C
459
+ ATOM 458 O ASP A 30 -8.343 9.595 0.856 1.00 0.00 O
460
+ ATOM 459 CB ASP A 30 -9.247 7.372 2.466 1.00 0.00 C
461
+ ATOM 460 CG ASP A 30 -9.650 8.554 3.350 1.00 0.00 C
462
+ ATOM 461 OD1 ASP A 30 -10.780 9.000 3.231 1.00 0.00 O
463
+ ATOM 462 OD2 ASP A 30 -8.822 8.993 4.131 1.00 0.00 O
464
+ ATOM 463 H ASP A 30 -8.922 5.939 0.269 1.00 0.00 H
465
+ ATOM 464 HA ASP A 30 -10.585 8.044 0.997 1.00 0.00 H
466
+ ATOM 465 HB2 ASP A 30 -9.644 6.554 2.803 1.00 0.00 H
467
+ ATOM 466 HB3 ASP A 30 -8.285 7.251 2.490 1.00 0.00 H
468
+ ATOM 467 N GLN A 31 -8.355 8.261 -0.891 1.00 0.00 N
469
+ ATOM 468 CA GLN A 31 -7.417 9.150 -1.642 1.00 0.00 C
470
+ ATOM 469 C GLN A 31 -6.145 9.412 -0.826 1.00 0.00 C
471
+ ATOM 470 O GLN A 31 -6.055 10.374 -0.091 1.00 0.00 O
472
+ ATOM 471 CB GLN A 31 -8.191 10.450 -1.858 1.00 0.00 C
473
+ ATOM 472 CG GLN A 31 -9.057 10.324 -3.113 1.00 0.00 C
474
+ ATOM 473 CD GLN A 31 -8.199 10.582 -4.353 1.00 0.00 C
475
+ ATOM 474 OE1 GLN A 31 -7.292 11.390 -4.322 1.00 0.00 O
476
+ ATOM 475 NE2 GLN A 31 -8.448 9.922 -5.452 1.00 0.00 N
477
+ ATOM 476 H GLN A 31 -8.604 7.554 -1.313 1.00 0.00 H
478
+ ATOM 477 HA GLN A 31 -7.132 8.750 -2.479 1.00 0.00 H
479
+ ATOM 478 HB2 GLN A 31 -8.748 10.639 -1.086 1.00 0.00 H
480
+ ATOM 479 HB3 GLN A 31 -7.575 11.193 -1.952 1.00 0.00 H
481
+ ATOM 480 HG2 GLN A 31 -9.450 9.439 -3.159 1.00 0.00 H
482
+ ATOM 481 HG3 GLN A 31 -9.790 10.959 -3.077 1.00 0.00 H
483
+ ATOM 482 HE21 GLN A 31 -9.090 9.350 -5.474 1.00 0.00 H
484
+ ATOM 483 HE22 GLN A 31 -7.970 10.059 -6.154 1.00 0.00 H
485
+ ATOM 484 N THR A 32 -5.159 8.565 -0.960 1.00 0.00 N
486
+ ATOM 485 CA THR A 32 -3.884 8.760 -0.204 1.00 0.00 C
487
+ ATOM 486 C THR A 32 -2.811 7.807 -0.742 1.00 0.00 C
488
+ ATOM 487 O THR A 32 -3.076 6.987 -1.595 1.00 0.00 O
489
+ ATOM 488 CB THR A 32 -4.211 8.422 1.257 1.00 0.00 C
490
+ ATOM 489 OG1 THR A 32 -5.310 7.520 1.309 1.00 0.00 O
491
+ ATOM 490 CG2 THR A 32 -4.562 9.703 2.015 1.00 0.00 C
492
+ ATOM 491 H THR A 32 -5.177 7.872 -1.468 1.00 0.00 H
493
+ ATOM 492 HA THR A 32 -3.544 9.664 -0.293 1.00 0.00 H
494
+ ATOM 493 HB THR A 32 -3.437 8.006 1.669 1.00 0.00 H
495
+ ATOM 494 HG1 THR A 32 -5.572 7.443 2.103 1.00 0.00 H
496
+ ATOM 495 HG21 THR A 32 -4.768 9.487 2.938 1.00 0.00 H
497
+ ATOM 496 HG22 THR A 32 -3.808 10.313 1.987 1.00 0.00 H
498
+ ATOM 497 HG23 THR A 32 -5.333 10.123 1.602 1.00 0.00 H
499
+ ATOM 498 N THR A 33 -1.605 7.901 -0.250 1.00 0.00 N
500
+ ATOM 499 CA THR A 33 -0.528 6.984 -0.737 1.00 0.00 C
501
+ ATOM 500 C THR A 33 0.332 6.513 0.434 1.00 0.00 C
502
+ ATOM 501 O THR A 33 0.981 7.301 1.091 1.00 0.00 O
503
+ ATOM 502 CB THR A 33 0.324 7.813 -1.701 1.00 0.00 C
504
+ ATOM 503 OG1 THR A 33 0.954 8.865 -0.984 1.00 0.00 O
505
+ ATOM 504 CG2 THR A 33 -0.554 8.400 -2.801 1.00 0.00 C
506
+ ATOM 505 H THR A 33 -1.362 8.464 0.353 1.00 0.00 H
507
+ ATOM 506 HA THR A 33 -0.900 6.198 -1.167 1.00 0.00 H
508
+ ATOM 507 HB THR A 33 0.997 7.243 -2.105 1.00 0.00 H
509
+ ATOM 508 HG1 THR A 33 1.099 8.619 -0.194 1.00 0.00 H
510
+ ATOM 509 HG21 THR A 33 -0.007 8.924 -3.407 1.00 0.00 H
511
+ ATOM 510 HG22 THR A 33 -0.982 7.681 -3.292 1.00 0.00 H
512
+ ATOM 511 HG23 THR A 33 -1.232 8.969 -2.405 1.00 0.00 H
513
+ ATOM 512 N THR A 34 0.359 5.237 0.693 1.00 0.00 N
514
+ ATOM 513 CA THR A 34 1.204 4.735 1.816 1.00 0.00 C
515
+ ATOM 514 C THR A 34 2.224 3.732 1.279 1.00 0.00 C
516
+ ATOM 515 O THR A 34 1.928 2.941 0.409 1.00 0.00 O
517
+ ATOM 516 CB THR A 34 0.238 4.066 2.796 1.00 0.00 C
518
+ ATOM 517 OG1 THR A 34 0.962 3.596 3.924 1.00 0.00 O
519
+ ATOM 518 CG2 THR A 34 -0.459 2.893 2.113 1.00 0.00 C
520
+ ATOM 519 H THR A 34 -0.080 4.636 0.263 1.00 0.00 H
521
+ ATOM 520 HA THR A 34 1.701 5.445 2.251 1.00 0.00 H
522
+ ATOM 521 HB THR A 34 -0.428 4.711 3.082 1.00 0.00 H
523
+ ATOM 522 HG1 THR A 34 1.066 2.765 3.864 1.00 0.00 H
524
+ ATOM 523 HG21 THR A 34 -1.070 2.472 2.737 1.00 0.00 H
525
+ ATOM 524 HG22 THR A 34 -0.954 3.214 1.343 1.00 0.00 H
526
+ ATOM 525 HG23 THR A 34 0.204 2.246 1.824 1.00 0.00 H
527
+ ATOM 526 N TRP A 35 3.426 3.763 1.780 1.00 0.00 N
528
+ ATOM 527 CA TRP A 35 4.458 2.810 1.278 1.00 0.00 C
529
+ ATOM 528 C TRP A 35 4.096 1.384 1.707 1.00 0.00 C
530
+ ATOM 529 O TRP A 35 4.322 0.434 0.986 1.00 0.00 O
531
+ ATOM 530 CB TRP A 35 5.791 3.226 1.923 1.00 0.00 C
532
+ ATOM 531 CG TRP A 35 6.000 4.714 1.860 1.00 0.00 C
533
+ ATOM 532 CD1 TRP A 35 5.708 5.578 2.863 1.00 0.00 C
534
+ ATOM 533 CD2 TRP A 35 6.568 5.523 0.782 1.00 0.00 C
535
+ ATOM 534 NE1 TRP A 35 6.047 6.858 2.467 1.00 0.00 N
536
+ ATOM 535 CE2 TRP A 35 6.584 6.877 1.199 1.00 0.00 C
537
+ ATOM 536 CE3 TRP A 35 7.065 5.225 -0.504 1.00 0.00 C
538
+ ATOM 537 CZ2 TRP A 35 7.072 7.891 0.380 1.00 0.00 C
539
+ ATOM 538 CZ3 TRP A 35 7.558 6.246 -1.327 1.00 0.00 C
540
+ ATOM 539 CH2 TRP A 35 7.564 7.575 -0.887 1.00 0.00 C
541
+ ATOM 540 H TRP A 35 3.690 4.302 2.396 1.00 0.00 H
542
+ ATOM 541 HA TRP A 35 4.515 2.830 0.310 1.00 0.00 H
543
+ ATOM 542 HB2 TRP A 35 5.807 2.936 2.848 1.00 0.00 H
544
+ ATOM 543 HB3 TRP A 35 6.523 2.777 1.472 1.00 0.00 H
545
+ ATOM 544 HD1 TRP A 35 5.339 5.347 3.685 1.00 0.00 H
546
+ ATOM 545 HE1 TRP A 35 5.936 7.558 2.954 1.00 0.00 H
547
+ ATOM 546 HE3 TRP A 35 7.065 4.346 -0.807 1.00 0.00 H
548
+ ATOM 547 HZ2 TRP A 35 7.070 8.773 0.675 1.00 0.00 H
549
+ ATOM 548 HZ3 TRP A 35 7.884 6.039 -2.173 1.00 0.00 H
550
+ ATOM 549 HH2 TRP A 35 7.896 8.246 -1.438 1.00 0.00 H
551
+ ATOM 550 N GLN A 36 3.538 1.230 2.877 1.00 0.00 N
552
+ ATOM 551 CA GLN A 36 3.166 -0.135 3.351 1.00 0.00 C
553
+ ATOM 552 C GLN A 36 1.664 -0.369 3.162 1.00 0.00 C
554
+ ATOM 553 O GLN A 36 0.921 0.536 2.839 1.00 0.00 O
555
+ ATOM 554 CB GLN A 36 3.528 -0.150 4.836 1.00 0.00 C
556
+ ATOM 555 CG GLN A 36 5.050 -0.172 4.990 1.00 0.00 C
557
+ ATOM 556 CD GLN A 36 5.503 1.064 5.769 1.00 0.00 C
558
+ ATOM 557 OE1 GLN A 36 6.335 1.819 5.304 1.00 0.00 O
559
+ ATOM 558 NE2 GLN A 36 4.987 1.305 6.943 1.00 0.00 N
560
+ ATOM 559 H GLN A 36 3.357 1.869 3.423 1.00 0.00 H
561
+ ATOM 560 HA GLN A 36 3.625 -0.833 2.859 1.00 0.00 H
562
+ ATOM 561 HB2 GLN A 36 3.160 0.632 5.276 1.00 0.00 H
563
+ ATOM 562 HB3 GLN A 36 3.138 -0.927 5.266 1.00 0.00 H
564
+ ATOM 563 HG2 GLN A 36 5.326 -0.978 5.454 1.00 0.00 H
565
+ ATOM 564 HG3 GLN A 36 5.473 -0.189 4.117 1.00 0.00 H
566
+ ATOM 565 HE21 GLN A 36 4.399 0.771 7.272 1.00 0.00 H
567
+ ATOM 566 HE22 GLN A 36 5.235 1.998 7.388 1.00 0.00 H
568
+ ATOM 567 N ASP A 37 1.214 -1.577 3.360 1.00 0.00 N
569
+ ATOM 568 CA ASP A 37 -0.237 -1.870 3.192 1.00 0.00 C
570
+ ATOM 569 C ASP A 37 -0.936 -1.896 4.559 1.00 0.00 C
571
+ ATOM 570 O ASP A 37 -0.306 -2.160 5.565 1.00 0.00 O
572
+ ATOM 571 CB ASP A 37 -0.291 -3.250 2.537 1.00 0.00 C
573
+ ATOM 572 CG ASP A 37 0.366 -4.278 3.461 1.00 0.00 C
574
+ ATOM 573 OD1 ASP A 37 -0.184 -4.530 4.521 1.00 0.00 O
575
+ ATOM 574 OD2 ASP A 37 1.406 -4.797 3.093 1.00 0.00 O
576
+ ATOM 575 H ASP A 37 1.699 -2.250 3.589 1.00 0.00 H
577
+ ATOM 576 HA ASP A 37 -0.687 -1.197 2.657 1.00 0.00 H
578
+ ATOM 577 HB2 ASP A 37 -1.212 -3.500 2.362 1.00 0.00 H
579
+ ATOM 578 HB3 ASP A 37 0.166 -3.231 1.681 1.00 0.00 H
580
+ ATOM 579 N PRO A 38 -2.217 -1.620 4.554 1.00 0.00 N
581
+ ATOM 580 CA PRO A 38 -2.994 -1.615 5.818 1.00 0.00 C
582
+ ATOM 581 C PRO A 38 -3.204 -3.046 6.320 1.00 0.00 C
583
+ ATOM 582 O PRO A 38 -3.444 -3.275 7.489 1.00 0.00 O
584
+ ATOM 583 CB PRO A 38 -4.323 -0.978 5.423 1.00 0.00 C
585
+ ATOM 584 CG PRO A 38 -4.453 -1.233 3.954 1.00 0.00 C
586
+ ATOM 585 CD PRO A 38 -3.057 -1.289 3.391 1.00 0.00 C
587
+ ATOM 586 HA PRO A 38 -2.550 -1.138 6.536 1.00 0.00 H
588
+ ATOM 587 HB2 PRO A 38 -5.061 -1.371 5.914 1.00 0.00 H
589
+ ATOM 588 HB3 PRO A 38 -4.328 -0.027 5.616 1.00 0.00 H
590
+ ATOM 589 HG2 PRO A 38 -4.923 -2.066 3.791 1.00 0.00 H
591
+ ATOM 590 HG3 PRO A 38 -4.967 -0.529 3.528 1.00 0.00 H
592
+ ATOM 591 HD2 PRO A 38 -2.981 -1.961 2.695 1.00 0.00 H
593
+ ATOM 592 HD3 PRO A 38 -2.799 -0.441 2.996 1.00 0.00 H
594
+ ATOM 593 N ARG A 39 -3.116 -4.011 5.445 1.00 0.00 N
595
+ ATOM 594 CA ARG A 39 -3.311 -5.426 5.872 1.00 0.00 C
596
+ ATOM 595 C ARG A 39 -2.121 -6.281 5.430 1.00 0.00 C
597
+ ATOM 596 O ARG A 39 -1.787 -6.340 4.262 1.00 0.00 O
598
+ ATOM 597 CB ARG A 39 -4.590 -5.879 5.168 1.00 0.00 C
599
+ ATOM 598 CG ARG A 39 -5.703 -6.064 6.201 1.00 0.00 C
600
+ ATOM 599 CD ARG A 39 -6.917 -6.713 5.531 1.00 0.00 C
601
+ ATOM 600 NE ARG A 39 -7.660 -7.373 6.645 1.00 0.00 N
602
+ ATOM 601 CZ ARG A 39 -7.192 -8.458 7.218 1.00 0.00 C
603
+ ATOM 602 NH1 ARG A 39 -6.061 -8.993 6.830 1.00 0.00 N
604
+ ATOM 603 NH2 ARG A 39 -7.865 -9.012 8.190 1.00 0.00 N
605
+ ATOM 604 H ARG A 39 -2.949 -3.901 4.609 1.00 0.00 H
606
+ ATOM 605 HA ARG A 39 -3.378 -5.514 6.836 1.00 0.00 H
607
+ ATOM 606 HB2 ARG A 39 -4.856 -5.222 4.506 1.00 0.00 H
608
+ ATOM 607 HB3 ARG A 39 -4.433 -6.711 4.695 1.00 0.00 H
609
+ ATOM 608 HG2 ARG A 39 -5.390 -6.619 6.933 1.00 0.00 H
610
+ ATOM 609 HG3 ARG A 39 -5.951 -5.207 6.581 1.00 0.00 H
611
+ ATOM 610 HD2 ARG A 39 -7.468 -6.051 5.084 1.00 0.00 H
612
+ ATOM 611 HD3 ARG A 39 -6.645 -7.357 4.859 1.00 0.00 H
613
+ ATOM 612 HE ARG A 39 -8.405 -7.038 6.915 1.00 0.00 H
614
+ ATOM 613 HH11 ARG A 39 -5.612 -8.633 6.190 1.00 0.00 H
615
+ ATOM 614 HH12 ARG A 39 -5.767 -9.704 7.215 1.00 0.00 H
616
+ ATOM 615 HH21 ARG A 39 -8.608 -8.666 8.450 1.00 0.00 H
617
+ ATOM 616 HH22 ARG A 39 -7.565 -9.723 8.570 1.00 0.00 H
618
+ ATOM 617 N LYS A 40 -1.478 -6.943 6.352 1.00 0.00 N
619
+ ATOM 618 CA LYS A 40 -0.310 -7.794 5.982 1.00 0.00 C
620
+ ATOM 619 C LYS A 40 -0.592 -9.258 6.326 1.00 0.00 C
621
+ ATOM 620 O LYS A 40 -1.101 -9.961 5.468 1.00 0.00 O
622
+ ATOM 621 CB LYS A 40 0.850 -7.259 6.821 1.00 0.00 C
623
+ ATOM 622 CG LYS A 40 2.176 -7.682 6.186 1.00 0.00 C
624
+ ATOM 623 CD LYS A 40 2.391 -6.901 4.889 1.00 0.00 C
625
+ ATOM 624 CE LYS A 40 3.006 -7.822 3.834 1.00 0.00 C
626
+ ATOM 625 NZ LYS A 40 2.320 -7.457 2.562 1.00 0.00 N
627
+ ATOM 626 OXT LYS A 40 -0.296 -9.653 7.443 1.00 0.00 O
628
+ ATOM 627 H LYS A 40 -1.674 -6.934 7.189 1.00 0.00 H
629
+ ATOM 628 HA LYS A 40 -0.116 -7.760 5.032 1.00 0.00 H
630
+ ATOM 629 HB2 LYS A 40 0.802 -6.292 6.878 1.00 0.00 H
631
+ ATOM 630 HB3 LYS A 40 0.791 -7.600 7.727 1.00 0.00 H
632
+ ATOM 631 HG2 LYS A 40 2.908 -7.516 6.800 1.00 0.00 H
633
+ ATOM 632 HG3 LYS A 40 2.169 -8.635 6.004 1.00 0.00 H
634
+ ATOM 633 HD2 LYS A 40 1.546 -6.547 4.570 1.00 0.00 H
635
+ ATOM 634 HD3 LYS A 40 2.974 -6.143 5.050 1.00 0.00 H
636
+ ATOM 635 HE2 LYS A 40 3.965 -7.690 3.767 1.00 0.00 H
637
+ ATOM 636 HE3 LYS A 40 2.863 -8.756 4.056 1.00 0.00 H
638
+ ATOM 637 HZ1 LYS A 40 2.442 -8.104 1.963 1.00 0.00 H
639
+ ATOM 638 HZ2 LYS A 40 1.449 -7.353 2.713 1.00 0.00 H
640
+ ATOM 639 HZ3 LYS A 40 2.659 -6.696 2.249 1.00 0.00 H
641
+ TER 640 LYS A 40
642
+ END
1m5e/1m5e_ligand.mol2 ADDED
@@ -0,0 +1,64 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Sun Sep 9 21:50:03 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1m5e_ligand
7
+ 24 24 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O1 61.8200 66.3810 47.8210 O.co2 1 NON -0.5623
14
+ 2 C1 62.4220 66.6670 48.8940 C.2 1 NON 0.0652
15
+ 3 O2 62.0550 66.2640 50.0650 O.co2 1 NON -0.5623
16
+ 4 C2 63.6410 67.5560 48.8180 C.2 1 NON 0.0765
17
+ 5 N1 64.1100 68.0520 47.6600 N.2 1 NON -0.1466
18
+ 6 O3 65.2120 68.8120 47.9830 O.3 1 NON -0.1728
19
+ 7 C3 65.4180 68.7830 49.3210 C.2 1 NON 0.1346
20
+ 8 C4 64.4580 67.9980 49.9300 C.2 1 NON 0.0025
21
+ 9 C5 64.3150 67.7010 51.4000 C.3 1 NON 0.0215
22
+ 10 C6 63.2840 68.5750 52.1300 C.3 1 NON 0.0319
23
+ 11 N2 63.6390 70.0330 51.9890 N.4 1 NON 0.2335
24
+ 12 C7 63.1600 68.1700 53.6260 C.2 1 NON 0.0856
25
+ 13 O4 63.3660 69.1300 54.4350 O.co2 1 NON -0.5642
26
+ 14 O5 62.8690 66.9800 53.8450 O.co2 1 NON -0.5642
27
+ 15 C8 66.5660 69.5620 49.8120 C.3 1 NON 0.0040
28
+ 16 H1 65.2940 67.8532 51.8779 H 1 NON 0.0414
29
+ 17 H2 64.0128 66.6491 51.5100 H 1 NON 0.0414
30
+ 18 H3 62.3049 68.4152 51.6548 H 1 NON 0.1038
31
+ 19 H4 62.9548 70.5936 52.4723 H 1 NON 0.2011
32
+ 20 H5 63.6495 70.2834 51.0127 H 1 NON 0.2011
33
+ 21 H6 64.5501 70.1971 52.3878 H 1 NON 0.2011
34
+ 22 H7 66.6343 69.4647 50.9056 H 1 NON 0.0423
35
+ 23 H8 66.4314 70.6208 49.5459 H 1 NON 0.0423
36
+ 24 H9 67.4903 69.1828 49.3517 H 1 NON 0.0423
37
+ @<TRIPOS>BOND
38
+ 1 2 1 ar
39
+ 2 2 4 1
40
+ 3 2 3 ar
41
+ 4 4 8 1
42
+ 5 4 5 2
43
+ 6 5 6 1
44
+ 7 6 7 1
45
+ 8 7 15 1
46
+ 9 8 7 2
47
+ 10 8 9 1
48
+ 11 9 10 1
49
+ 12 10 12 1
50
+ 13 10 11 1
51
+ 14 12 14 ar
52
+ 15 12 13 ar
53
+ 16 9 16 1
54
+ 17 9 17 1
55
+ 18 10 18 1
56
+ 19 11 19 1
57
+ 20 11 20 1
58
+ 21 11 21 1
59
+ 22 15 22 1
60
+ 23 15 23 1
61
+ 24 15 24 1
62
+ @<TRIPOS>SUBSTRUCTURE
63
+ 1 NON 1
64
+
1m5e/1m5e_ligand.sdf ADDED
@@ -0,0 +1,58 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1m5e_ligand
2
+ -I-interpret-
3
+
4
+ 26 26 0 0 0 0 0 0 0 0999 V2000
5
+ 61.8200 66.3810 47.8210 O 0 0 0 0 0
6
+ 62.4220 66.6670 48.8940 C 0 0 0 0 0
7
+ 62.0550 66.2640 50.0650 O 0 0 0 0 0
8
+ 63.6410 67.5560 48.8180 C 0 0 0 0 0
9
+ 64.1100 68.0520 47.6600 N 0 0 0 0 0
10
+ 65.2120 68.8120 47.9830 O 0 0 0 0 0
11
+ 65.4180 68.7830 49.3210 C 0 0 0 0 0
12
+ 64.4580 67.9980 49.9300 C 0 0 0 0 0
13
+ 64.3150 67.7010 51.4000 C 0 0 0 0 0
14
+ 63.2840 68.5750 52.1300 C 0 0 0 0 0
15
+ 63.6390 70.0330 51.9890 N 0 3 0 0 0
16
+ 63.1600 68.1700 53.6260 C 0 0 0 0 0
17
+ 63.3660 69.1300 54.4350 O 0 0 0 0 0
18
+ 62.8690 66.9800 53.8450 O 0 0 0 0 0
19
+ 66.5660 69.5620 49.8120 C 0 0 0 0 0
20
+ 62.6628 66.6058 50.7248 H 0 0 0 0 0
21
+ 65.2830 67.8981 51.8606 H 0 0 0 0 0
22
+ 63.9751 66.6689 51.4850 H 0 0 0 0 0
23
+ 62.3107 68.4127 51.6670 H 0 0 0 0 0
24
+ 62.9460 70.5993 52.4783 H 0 0 0 0 0
25
+ 64.5610 70.1978 52.3929 H 0 0 0 0 0
26
+ 63.6494 70.2851 51.0007 H 0 0 0 0 0
27
+ 63.5709 69.9262 53.9394 H 0 0 0 0 0
28
+ 67.4811 69.1853 49.3551 H 0 0 0 0 0
29
+ 66.4315 70.6109 49.5476 H 0 0 0 0 0
30
+ 66.6327 69.4648 50.8956 H 0 0 0 0 0
31
+ 2 1 2 0 0 0
32
+ 2 4 1 0 0 0
33
+ 2 3 1 0 0 0
34
+ 4 8 4 0 0 0
35
+ 4 5 4 0 0 0
36
+ 5 6 4 0 0 0
37
+ 6 7 4 0 0 0
38
+ 7 15 1 0 0 0
39
+ 8 7 4 0 0 0
40
+ 8 9 1 0 0 0
41
+ 9 10 1 0 0 0
42
+ 10 12 1 0 0 0
43
+ 10 11 1 0 0 0
44
+ 12 14 2 0 0 0
45
+ 12 13 1 0 0 0
46
+ 3 16 1 0 0 0
47
+ 9 17 1 0 0 0
48
+ 9 18 1 0 0 0
49
+ 10 19 1 0 0 0
50
+ 11 20 1 0 0 0
51
+ 11 21 1 0 0 0
52
+ 11 22 1 0 0 0
53
+ 13 23 1 0 0 0
54
+ 15 24 1 0 0 0
55
+ 15 25 1 0 0 0
56
+ 15 26 1 0 0 0
57
+ M END
58
+ $$$$
1m5e/1m5e_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1m5e/1m5e_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1npw/1npw_ligand.mol2 ADDED
@@ -0,0 +1,191 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1npw_ligand
7
+ 85 90 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O01 16.3590 20.2300 4.8580 O.3 1 LGZ -0.2582
14
+ 2 C02 15.2890 20.8480 5.2260 C.2 1 LGZ 0.3203
15
+ 3 O03 14.2150 20.3330 5.1510 O.2 1 LGZ -0.3775
16
+ 4 NP4 15.5800 22.1280 5.6740 N.am 1 LGZ -0.2550
17
+ 5 C05 14.6830 23.1010 6.3600 C.3 1 LGZ 0.0791
18
+ 6 C06 13.9690 24.0870 5.4140 C.3 1 LGZ 0.0813
19
+ 7 O07 14.9650 24.8220 4.6790 O.3 1 LGZ -0.3894
20
+ 8 C08 13.2080 23.3510 4.2340 C.3 1 LGZ 0.0077
21
+ 9 C09 11.9120 24.1240 3.8330 C.3 1 LGZ 0.1187
22
+ 10 C10 11.2700 23.5450 2.5540 C.3 1 LGZ 0.0114
23
+ 11 C11 9.8450 24.0490 2.3930 C.ar 1 LGZ -0.0418
24
+ 12 C12 9.6550 25.2680 1.7570 C.ar 1 LGZ -0.0604
25
+ 13 C13 8.4140 25.7910 1.5750 C.ar 1 LGZ -0.0686
26
+ 14 C14 7.3390 25.1140 2.0520 C.ar 1 LGZ -0.0687
27
+ 15 C15 7.5240 23.8880 2.6860 C.ar 1 LGZ -0.0686
28
+ 16 C16 8.7640 23.3480 2.8700 C.ar 1 LGZ -0.0604
29
+ 17 C17 10.9040 23.9890 4.9990 C.2 1 LGZ 0.1460
30
+ 18 O18 10.5420 22.9290 5.4510 O.2 1 LGZ -0.3595
31
+ 19 C19 9.5250 25.5000 6.5350 C.3 1 LGZ 0.0460
32
+ 20 C20 8.1890 26.1200 6.0240 C.3 1 LGZ 0.1117
33
+ 21 O1 8.5760 27.2840 5.2550 O.3 1 LGZ -0.2552
34
+ 22 C22 7.4440 26.6540 7.2600 C.3 1 LGZ 0.0123
35
+ 23 C23 8.6370 27.1610 8.0100 C.ar 1 LGZ -0.0366
36
+ 24 C24 8.6320 28.1110 9.0310 C.ar 1 LGZ -0.0667
37
+ 25 C25 9.8220 28.3700 9.6880 C.ar 1 LGZ -0.0756
38
+ 26 C26 11.0070 27.7100 9.3180 C.ar 1 LGZ -0.0755
39
+ 27 C27 11.0110 26.7750 8.2760 C.ar 1 LGZ -0.0656
40
+ 28 C28 9.8170 26.5070 7.6230 C.ar 1 LGZ -0.0300
41
+ 29 N29 12.1730 25.5640 3.8210 N.pl3 1 LGZ -0.3112
42
+ 30 C30 11.2700 26.1570 4.7970 C.2 1 LGZ 0.0208
43
+ 31 C35 10.5560 25.2870 5.4780 C.2 1 LGZ 0.0258
44
+ 32 C36 15.4810 23.7500 7.4900 C.3 1 LGZ 0.0063
45
+ 33 C37 16.0460 22.6460 8.4050 C.ar 1 LGZ -0.0408
46
+ 34 C38 15.1370 21.8960 9.1690 C.ar 1 LGZ -0.0603
47
+ 35 C39 15.5790 20.7920 9.9160 C.ar 1 LGZ -0.0686
48
+ 36 C40 16.9330 20.4340 9.9640 C.ar 1 LGZ -0.0687
49
+ 37 C41 17.8570 21.2140 9.2590 C.ar 1 LGZ -0.0686
50
+ 38 C42 17.4120 22.3100 8.4810 C.ar 1 LGZ -0.0603
51
+ 39 C44 16.3970 19.1880 3.9240 C.3 1 LGZ 0.1134
52
+ 40 C45 17.5580 18.2690 3.8740 C.3 1 LGZ 0.0782
53
+ 41 O46 17.8440 18.4280 2.5150 O.3 1 LGZ -0.3768
54
+ 42 C47 16.6140 18.4100 1.7530 C.3 1 LGZ 0.0505
55
+ 43 C48 15.5140 18.8350 2.7580 C.3 1 LGZ 0.0034
56
+ 44 C1 7.8180 27.9180 4.3650 C.2 1 LGZ 0.3176
57
+ 45 N1 6.5480 27.5570 4.3160 N.am 1 LGZ -0.2763
58
+ 46 O2 8.2490 28.8630 3.7620 O.2 1 LGZ -0.3777
59
+ 47 H1 16.5169 22.4398 5.5156 H 1 LGZ 0.1873
60
+ 48 H2 13.8806 22.5165 6.8338 H 1 LGZ 0.0604
61
+ 49 H3 13.2964 24.7434 5.9857 H 1 LGZ 0.0617
62
+ 50 H4 15.5176 25.2991 5.2868 H 1 LGZ 0.2099
63
+ 51 H5 12.9349 22.3366 4.5601 H 1 LGZ 0.0302
64
+ 52 H6 13.8739 23.2886 3.3607 H 1 LGZ 0.0302
65
+ 53 H7 11.2594 22.4471 2.6204 H 1 LGZ 0.0435
66
+ 54 H8 11.8631 23.8538 1.6806 H 1 LGZ 0.0435
67
+ 55 H9 10.5178 25.8164 1.3966 H 1 LGZ 0.0557
68
+ 56 H10 8.2848 26.7343 1.0568 H 1 LGZ 0.0599
69
+ 57 H11 6.3422 25.5251 1.9402 H 1 LGZ 0.0559
70
+ 58 H12 6.6565 23.3458 3.0444 H 1 LGZ 0.0599
71
+ 59 H13 8.8916 22.3977 3.3757 H 1 LGZ 0.0557
72
+ 60 H14 9.3385 24.5150 6.9877 H 1 LGZ 0.0561
73
+ 61 H15 7.5852 25.4067 5.4438 H 1 LGZ 0.0708
74
+ 62 H16 6.9149 25.8584 7.8051 H 1 LGZ 0.0443
75
+ 63 H17 6.7370 27.4578 7.0069 H 1 LGZ 0.0443
76
+ 64 H18 7.7211 28.6321 9.3024 H 1 LGZ 0.0537
77
+ 65 H19 9.8408 29.0905 10.4977 H 1 LGZ 0.0540
78
+ 66 H20 11.9285 27.9277 9.8458 H 1 LGZ 0.0541
79
+ 67 H21 11.9264 26.2719 7.9861 H 1 LGZ 0.0538
80
+ 68 H22 12.8607 26.0605 3.2367 H 1 LGZ 0.1834
81
+ 69 H23 11.1921 27.2323 4.9506 H 1 LGZ 0.1005
82
+ 70 H24 14.8233 24.4112 8.0732 H 1 LGZ 0.0449
83
+ 71 H25 16.3091 24.3372 7.0664 H 1 LGZ 0.0449
84
+ 72 H26 14.0885 22.1708 9.1822 H 1 LGZ 0.0557
85
+ 73 H27 14.8559 20.2030 10.4684 H 1 LGZ 0.0599
86
+ 74 H28 17.2578 19.5716 10.5348 H 1 LGZ 0.0559
87
+ 75 H29 18.9140 20.9788 9.3087 H 1 LGZ 0.0599
88
+ 76 H30 18.1363 22.9020 7.9333 H 1 LGZ 0.0557
89
+ 77 H31 15.8122 18.5593 4.6115 H 1 LGZ 0.0671
90
+ 78 H32 17.2864 17.2339 4.1283 H 1 LGZ 0.0589
91
+ 79 H33 18.3849 18.6003 4.5194 H 1 LGZ 0.0589
92
+ 80 H34 16.4141 17.4003 1.3651 H 1 LGZ 0.0561
93
+ 81 H35 16.6677 19.1207 0.9151 H 1 LGZ 0.0561
94
+ 82 H36 14.9371 19.7000 2.3989 H 1 LGZ 0.0316
95
+ 83 H37 14.8274 18.0087 2.9940 H 1 LGZ 0.0316
96
+ 84 H38 5.9277 27.9975 3.6670 H 1 LGZ 0.1831
97
+ 85 H39 6.2071 26.8433 4.9279 H 1 LGZ 0.1831
98
+ @<TRIPOS>BOND
99
+ 1 2 1 1
100
+ 2 1 39 1
101
+ 3 2 3 2
102
+ 4 4 2 am
103
+ 5 5 4 1
104
+ 6 6 5 1
105
+ 7 5 32 1
106
+ 8 6 7 1
107
+ 9 8 6 1
108
+ 10 9 8 1
109
+ 11 9 10 1
110
+ 12 17 9 1
111
+ 13 9 29 1
112
+ 14 10 11 1
113
+ 15 11 12 ar
114
+ 16 11 16 ar
115
+ 17 12 13 ar
116
+ 18 13 14 ar
117
+ 19 15 14 ar
118
+ 20 16 15 ar
119
+ 21 17 18 2
120
+ 22 31 17 1
121
+ 23 19 20 1
122
+ 24 19 28 1
123
+ 25 31 19 1
124
+ 26 20 21 1
125
+ 27 20 22 1
126
+ 28 21 44 1
127
+ 29 22 23 1
128
+ 30 23 24 ar
129
+ 31 23 28 ar
130
+ 32 24 25 ar
131
+ 33 25 26 ar
132
+ 34 26 27 ar
133
+ 35 27 28 ar
134
+ 36 29 30 1
135
+ 37 30 31 2
136
+ 38 32 33 1
137
+ 39 33 34 ar
138
+ 40 33 38 ar
139
+ 41 34 35 ar
140
+ 42 35 36 ar
141
+ 43 36 37 ar
142
+ 44 37 38 ar
143
+ 45 39 40 1
144
+ 46 39 43 1
145
+ 47 40 41 1
146
+ 48 41 42 1
147
+ 49 42 43 1
148
+ 50 44 45 am
149
+ 51 44 46 2
150
+ 52 4 47 1
151
+ 53 5 48 1
152
+ 54 6 49 1
153
+ 55 7 50 1
154
+ 56 8 51 1
155
+ 57 8 52 1
156
+ 58 10 53 1
157
+ 59 10 54 1
158
+ 60 12 55 1
159
+ 61 13 56 1
160
+ 62 14 57 1
161
+ 63 15 58 1
162
+ 64 16 59 1
163
+ 65 19 60 1
164
+ 66 20 61 1
165
+ 67 22 62 1
166
+ 68 22 63 1
167
+ 69 24 64 1
168
+ 70 25 65 1
169
+ 71 26 66 1
170
+ 72 27 67 1
171
+ 73 29 68 1
172
+ 74 30 69 1
173
+ 75 32 70 1
174
+ 76 32 71 1
175
+ 77 34 72 1
176
+ 78 35 73 1
177
+ 79 36 74 1
178
+ 80 37 75 1
179
+ 81 38 76 1
180
+ 82 39 77 1
181
+ 83 40 78 1
182
+ 84 40 79 1
183
+ 85 42 80 1
184
+ 86 42 81 1
185
+ 87 43 82 1
186
+ 88 43 83 1
187
+ 89 45 84 1
188
+ 90 45 85 1
189
+ @<TRIPOS>SUBSTRUCTURE
190
+ 1 LGZ 1
191
+
1npw/1npw_ligand.sdf ADDED
@@ -0,0 +1,181 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1npw_ligand
2
+ -I-interpret-
3
+
4
+ 85 90 0 0 0 0 0 0 0 0999 V2000
5
+ 16.3590 20.2300 4.8580 O 0 0 0 0 0
6
+ 15.2890 20.8480 5.2260 C 0 0 0 0 0
7
+ 14.2150 20.3330 5.1510 O 0 0 0 0 0
8
+ 15.5800 22.1280 5.6740 N 0 0 0 0 0
9
+ 14.6830 23.1010 6.3600 C 0 0 0 0 0
10
+ 13.9690 24.0870 5.4140 C 0 0 0 0 0
11
+ 14.9650 24.8220 4.6790 O 0 0 0 0 0
12
+ 13.2080 23.3510 4.2340 C 0 0 0 0 0
13
+ 11.9120 24.1240 3.8330 C 0 0 0 0 0
14
+ 11.2700 23.5450 2.5540 C 0 0 0 0 0
15
+ 9.8450 24.0490 2.3930 C 0 0 0 0 0
16
+ 9.6550 25.2680 1.7570 C 0 0 0 0 0
17
+ 8.4140 25.7910 1.5750 C 0 0 0 0 0
18
+ 7.3390 25.1140 2.0520 C 0 0 0 0 0
19
+ 7.5240 23.8880 2.6860 C 0 0 0 0 0
20
+ 8.7640 23.3480 2.8700 C 0 0 0 0 0
21
+ 10.9040 23.9890 4.9990 C 0 0 0 0 0
22
+ 10.5420 22.9290 5.4510 O 0 0 0 0 0
23
+ 9.5250 25.5000 6.5350 C 0 0 0 0 0
24
+ 8.1890 26.1200 6.0240 C 0 0 0 0 0
25
+ 8.5760 27.2840 5.2550 O 0 0 0 0 0
26
+ 7.4440 26.6540 7.2600 C 0 0 0 0 0
27
+ 8.6370 27.1610 8.0100 C 0 0 0 0 0
28
+ 8.6320 28.1110 9.0310 C 0 0 0 0 0
29
+ 9.8220 28.3700 9.6880 C 0 0 0 0 0
30
+ 11.0070 27.7100 9.3180 C 0 0 0 0 0
31
+ 11.0110 26.7750 8.2760 C 0 0 0 0 0
32
+ 9.8170 26.5070 7.6230 C 0 0 0 0 0
33
+ 12.1730 25.5640 3.8210 N 0 0 0 0 0
34
+ 11.2700 26.1570 4.7970 C 0 0 0 0 0
35
+ 10.5560 25.2870 5.4780 C 0 0 0 0 0
36
+ 15.4810 23.7500 7.4900 C 0 0 0 0 0
37
+ 16.0460 22.6460 8.4050 C 0 0 0 0 0
38
+ 15.1370 21.8960 9.1690 C 0 0 0 0 0
39
+ 15.5790 20.7920 9.9160 C 0 0 0 0 0
40
+ 16.9330 20.4340 9.9640 C 0 0 0 0 0
41
+ 17.8570 21.2140 9.2590 C 0 0 0 0 0
42
+ 17.4120 22.3100 8.4810 C 0 0 0 0 0
43
+ 16.3970 19.1880 3.9240 C 0 0 0 0 0
44
+ 17.5580 18.2690 3.8740 C 0 0 0 0 0
45
+ 17.8440 18.4280 2.5150 O 0 0 0 0 0
46
+ 16.6140 18.4100 1.7530 C 0 0 0 0 0
47
+ 15.5140 18.8350 2.7580 C 0 0 0 0 0
48
+ 7.8180 27.9180 4.3650 C 0 0 0 0 0
49
+ 6.5480 27.5570 4.3160 N 0 0 0 0 0
50
+ 8.2490 28.8630 3.7620 O 0 0 0 0 0
51
+ 16.5356 22.4460 5.5124 H 0 0 0 0 0
52
+ 13.8328 22.5716 6.7901 H 0 0 0 0 0
53
+ 13.3026 24.6727 6.0472 H 0 0 0 0 0
54
+ 15.5076 25.3239 5.2916 H 0 0 0 0 0
55
+ 12.9289 22.3518 4.5684 H 0 0 0 0 0
56
+ 13.8686 23.3045 3.3682 H 0 0 0 0 0
57
+ 11.2529 22.4577 2.6293 H 0 0 0 0 0
58
+ 11.8556 23.8620 1.6911 H 0 0 0 0 0
59
+ 10.5226 25.8194 1.3946 H 0 0 0 0 0
60
+ 8.2841 26.7396 1.0540 H 0 0 0 0 0
61
+ 6.3367 25.5274 1.9396 H 0 0 0 0 0
62
+ 6.6517 23.3428 3.0464 H 0 0 0 0 0
63
+ 8.8923 22.3924 3.3785 H 0 0 0 0 0
64
+ 9.4944 24.4694 6.8887 H 0 0 0 0 0
65
+ 7.5856 25.4099 5.4586 H 0 0 0 0 0
66
+ 6.8273 25.9278 7.7895 H 0 0 0 0 0
67
+ 6.6647 27.3894 7.0601 H 0 0 0 0 0
68
+ 7.7160 28.6350 9.3039 H 0 0 0 0 0
69
+ 9.8409 29.0944 10.5022 H 0 0 0 0 0
70
+ 11.9336 27.9289 9.8487 H 0 0 0 0 0
71
+ 11.9315 26.2692 7.9845 H 0 0 0 0 0
72
+ 12.8540 26.0557 3.2423 H 0 0 0 0 0
73
+ 11.1920 27.2333 4.9508 H 0 0 0 0 0
74
+ 14.8316 24.4084 8.0669 H 0 0 0 0 0
75
+ 16.3000 24.3353 7.0720 H 0 0 0 0 0
76
+ 14.0827 22.1723 9.1822 H 0 0 0 0 0
77
+ 14.8519 20.1997 10.4715 H 0 0 0 0 0
78
+ 17.2596 19.5668 10.5380 H 0 0 0 0 0
79
+ 18.9199 20.9775 9.3090 H 0 0 0 0 0
80
+ 18.1403 22.9053 7.9303 H 0 0 0 0 0
81
+ 15.6484 19.6758 4.5483 H 0 0 0 0 0
82
+ 17.3742 17.2477 4.2077 H 0 0 0 0 0
83
+ 18.3730 18.4901 4.5632 H 0 0 0 0 0
84
+ 16.4156 17.4256 1.3291 H 0 0 0 0 0
85
+ 16.6597 19.0819 0.8959 H 0 0 0 0 0
86
+ 14.8577 19.6350 2.4153 H 0 0 0 0 0
87
+ 14.7567 18.0783 2.9630 H 0 0 0 0 0
88
+ 5.8881 28.0889 3.7485 H 0 0 0 0 0
89
+ 6.2274 26.7464 4.8457 H 0 0 0 0 0
90
+ 2 1 1 0 0 0
91
+ 1 39 1 0 0 0
92
+ 2 3 2 0 0 0
93
+ 4 2 1 0 0 0
94
+ 5 4 1 0 0 0
95
+ 6 5 1 0 0 0
96
+ 5 32 1 0 0 0
97
+ 6 7 1 0 0 0
98
+ 8 6 1 0 0 0
99
+ 9 8 1 0 0 0
100
+ 9 10 1 0 0 0
101
+ 17 9 1 0 0 0
102
+ 9 29 1 0 0 0
103
+ 10 11 1 0 0 0
104
+ 11 12 4 0 0 0
105
+ 11 16 4 0 0 0
106
+ 12 13 4 0 0 0
107
+ 13 14 4 0 0 0
108
+ 15 14 4 0 0 0
109
+ 16 15 4 0 0 0
110
+ 17 18 2 0 0 0
111
+ 31 17 1 0 0 0
112
+ 19 20 1 0 0 0
113
+ 19 28 1 0 0 0
114
+ 31 19 1 0 0 0
115
+ 20 21 1 0 0 0
116
+ 20 22 1 0 0 0
117
+ 21 44 1 0 0 0
118
+ 22 23 1 0 0 0
119
+ 23 24 4 0 0 0
120
+ 23 28 4 0 0 0
121
+ 24 25 4 0 0 0
122
+ 25 26 4 0 0 0
123
+ 26 27 4 0 0 0
124
+ 27 28 4 0 0 0
125
+ 29 30 1 0 0 0
126
+ 30 31 2 0 0 0
127
+ 32 33 1 0 0 0
128
+ 33 34 4 0 0 0
129
+ 33 38 4 0 0 0
130
+ 34 35 4 0 0 0
131
+ 35 36 4 0 0 0
132
+ 36 37 4 0 0 0
133
+ 37 38 4 0 0 0
134
+ 39 40 1 0 0 0
135
+ 39 43 1 0 0 0
136
+ 40 41 1 0 0 0
137
+ 41 42 1 0 0 0
138
+ 42 43 1 0 0 0
139
+ 44 45 1 0 0 0
140
+ 44 46 2 0 0 0
141
+ 4 47 1 0 0 0
142
+ 5 48 1 0 0 0
143
+ 6 49 1 0 0 0
144
+ 7 50 1 0 0 0
145
+ 8 51 1 0 0 0
146
+ 8 52 1 0 0 0
147
+ 10 53 1 0 0 0
148
+ 10 54 1 0 0 0
149
+ 12 55 1 0 0 0
150
+ 13 56 1 0 0 0
151
+ 14 57 1 0 0 0
152
+ 15 58 1 0 0 0
153
+ 16 59 1 0 0 0
154
+ 19 60 1 0 0 0
155
+ 20 61 1 0 0 0
156
+ 22 62 1 0 0 0
157
+ 22 63 1 0 0 0
158
+ 24 64 1 0 0 0
159
+ 25 65 1 0 0 0
160
+ 26 66 1 0 0 0
161
+ 27 67 1 0 0 0
162
+ 29 68 1 0 0 0
163
+ 30 69 1 0 0 0
164
+ 32 70 1 0 0 0
165
+ 32 71 1 0 0 0
166
+ 34 72 1 0 0 0
167
+ 35 73 1 0 0 0
168
+ 36 74 1 0 0 0
169
+ 37 75 1 0 0 0
170
+ 38 76 1 0 0 0
171
+ 39 77 1 0 0 0
172
+ 40 78 1 0 0 0
173
+ 40 79 1 0 0 0
174
+ 42 80 1 0 0 0
175
+ 42 81 1 0 0 0
176
+ 43 82 1 0 0 0
177
+ 43 83 1 0 0 0
178
+ 45 84 1 0 0 0
179
+ 45 85 1 0 0 0
180
+ M END
181
+ $$$$
1npw/1npw_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1npw/1npw_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ogz/1ogz_ligand.mol2 ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1ogz_ligand
7
+ 38 41 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 20.2120 76.6230 11.8630 C.ar 1 EQU 0.0847
14
+ 2 C2 18.8620 76.1710 12.0560 C.ar 1 EQU -0.0349
15
+ 3 C3 17.9430 76.2500 10.9860 C.ar 1 EQU -0.0392
16
+ 4 C4 18.4260 76.8190 9.6500 C.ar 1 EQU -0.0264
17
+ 5 C5 19.8110 77.2540 9.5320 C.ar 1 EQU -0.0607
18
+ 6 C6 20.6770 77.1480 10.6390 C.ar 1 EQU -0.0316
19
+ 7 C10 16.5700 75.8060 11.1430 C.ar 1 EQU -0.0716
20
+ 8 C11 15.6460 75.9010 10.0470 C.ar 1 EQU -0.0697
21
+ 9 C12 16.0660 76.4330 8.7770 C.ar 1 EQU -0.0421
22
+ 10 C13 17.4910 76.8980 8.5790 C.ar 1 EQU -0.0366
23
+ 11 C16 15.0750 76.5780 7.5420 C.3 1 EQU -0.0001
24
+ 12 C17 15.7160 76.5110 6.0460 C.3 1 EQU 0.0440
25
+ 13 C18 16.9140 77.5460 5.9950 C.3 1 EQU -0.0320
26
+ 14 C19 17.8790 77.4590 7.1650 C.3 1 EQU -0.0221
27
+ 15 C24 13.9170 75.5640 7.3360 C.3 1 EQU -0.0275
28
+ 16 C25 13.2700 76.1550 6.0330 C.3 1 EQU 0.0246
29
+ 17 C26 14.4620 76.7360 5.2440 C.2 1 EQU 0.1347
30
+ 18 C27 16.3350 75.1000 5.5850 C.3 1 EQU -0.0528
31
+ 19 O1 21.0620 76.5490 12.8640 O.3 1 EQU -0.3342
32
+ 20 O26 14.4110 77.3060 4.1340 O.2 1 EQU -0.3320
33
+ 21 H1 18.5511 75.7725 13.0150 H 1 EQU 0.0478
34
+ 22 H2 20.1751 77.6585 8.5945 H 1 EQU 0.0603
35
+ 23 H3 21.7075 77.4722 10.5492 H 1 EQU 0.0566
36
+ 24 H4 16.2400 75.4005 12.0926 H 1 EQU 0.0507
37
+ 25 H5 14.6225 75.5688 10.1777 H 1 EQU 0.0551
38
+ 26 H6 14.6248 77.5724 7.6781 H 1 EQU 0.0425
39
+ 27 H7 16.4895 78.5606 5.9759 H 1 EQU 0.0278
40
+ 28 H8 17.4811 77.3682 5.0694 H 1 EQU 0.0278
41
+ 29 H9 18.7163 76.8368 6.8161 H 1 EQU 0.0415
42
+ 30 H10 18.2325 78.4862 7.3377 H 1 EQU 0.0415
43
+ 31 H11 13.2129 75.5704 8.1811 H 1 EQU 0.0309
44
+ 32 H12 14.2918 74.5419 7.1788 H 1 EQU 0.0309
45
+ 33 H13 12.5455 76.9445 6.2814 H 1 EQU 0.0488
46
+ 34 H14 12.7680 75.3654 5.4547 H 1 EQU 0.0488
47
+ 35 H15 15.5475 74.3321 5.5990 H 1 EQU 0.0221
48
+ 36 H16 17.1416 74.8106 6.2746 H 1 EQU 0.0221
49
+ 37 H17 16.7391 75.1922 4.5661 H 1 EQU 0.0221
50
+ 38 H18 21.9070 76.8822 12.5857 H 1 EQU 0.2479
51
+ @<TRIPOS>BOND
52
+ 1 1 6 ar
53
+ 2 1 2 ar
54
+ 3 1 19 1
55
+ 4 2 3 ar
56
+ 5 3 4 ar
57
+ 6 3 7 ar
58
+ 7 4 5 ar
59
+ 8 4 10 ar
60
+ 9 5 6 ar
61
+ 10 7 8 ar
62
+ 11 8 9 ar
63
+ 12 9 10 ar
64
+ 13 9 11 1
65
+ 14 10 14 1
66
+ 15 11 12 1
67
+ 16 11 15 1
68
+ 17 12 13 1
69
+ 18 12 17 1
70
+ 19 12 18 1
71
+ 20 13 14 1
72
+ 21 15 16 1
73
+ 22 16 17 1
74
+ 23 17 20 2
75
+ 24 2 21 1
76
+ 25 5 22 1
77
+ 26 6 23 1
78
+ 27 7 24 1
79
+ 28 8 25 1
80
+ 29 11 26 1
81
+ 30 13 27 1
82
+ 31 13 28 1
83
+ 32 14 29 1
84
+ 33 14 30 1
85
+ 34 15 31 1
86
+ 35 15 32 1
87
+ 36 16 33 1
88
+ 37 16 34 1
89
+ 38 18 35 1
90
+ 39 18 36 1
91
+ 40 18 37 1
92
+ 41 19 38 1
93
+ @<TRIPOS>SUBSTRUCTURE
94
+ 1 EQU 1
95
+
1ogz/1ogz_ligand.sdf ADDED
@@ -0,0 +1,85 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1ogz_ligand
2
+ -I-interpret-
3
+
4
+ 38 41 0 0 0 0 0 0 0 0999 V2000
5
+ 20.2120 76.6230 11.8630 C 0 0 0 0 0
6
+ 18.8620 76.1710 12.0560 C 0 0 0 0 0
7
+ 17.9430 76.2500 10.9860 C 0 0 0 0 0
8
+ 18.4260 76.8190 9.6500 C 0 0 0 0 0
9
+ 19.8110 77.2540 9.5320 C 0 0 0 0 0
10
+ 20.6770 77.1480 10.6390 C 0 0 0 0 0
11
+ 16.5700 75.8060 11.1430 C 0 0 0 0 0
12
+ 15.6460 75.9010 10.0470 C 0 0 0 0 0
13
+ 16.0660 76.4330 8.7770 C 0 0 0 0 0
14
+ 17.4910 76.8980 8.5790 C 0 0 0 0 0
15
+ 15.0750 76.5780 7.5420 C 0 0 0 0 0
16
+ 15.7160 76.5110 6.0460 C 0 0 0 0 0
17
+ 16.9140 77.5460 5.9950 C 0 0 0 0 0
18
+ 17.8790 77.4590 7.1650 C 0 0 0 0 0
19
+ 13.9170 75.5640 7.3360 C 0 0 0 0 0
20
+ 13.2700 76.1550 6.0330 C 0 0 0 0 0
21
+ 14.4620 76.7360 5.2440 C 0 0 0 0 0
22
+ 16.3350 75.1000 5.5850 C 0 0 0 0 0
23
+ 21.0620 76.5490 12.8640 O 0 0 0 0 0
24
+ 14.4110 77.3060 4.1340 O 0 0 0 0 0
25
+ 18.5494 75.7703 13.0203 H 0 0 0 0 0
26
+ 20.1771 77.6608 8.5893 H 0 0 0 0 0
27
+ 21.7132 77.4739 10.5487 H 0 0 0 0 0
28
+ 16.2381 75.3982 12.0978 H 0 0 0 0 0
29
+ 14.6168 75.5670 10.1784 H 0 0 0 0 0
30
+ 14.7373 77.5564 7.8838 H 0 0 0 0 0
31
+ 16.4733 78.5426 6.0209 H 0 0 0 0 0
32
+ 17.4867 77.3240 5.0945 H 0 0 0 0 0
33
+ 18.6189 76.7394 6.8146 H 0 0 0 0 0
34
+ 18.1009 78.5057 7.3732 H 0 0 0 0 0
35
+ 13.2341 75.4807 8.1814 H 0 0 0 0 0
36
+ 14.2363 74.5253 7.2505 H 0 0 0 0 0
37
+ 12.5178 76.9118 6.2557 H 0 0 0 0 0
38
+ 12.7311 75.3981 5.4632 H 0 0 0 0 0
39
+ 17.1396 74.8184 6.2643 H 0 0 0 0 0
40
+ 15.5557 74.3382 5.6071 H 0 0 0 0 0
41
+ 16.7278 75.1905 4.5723 H 0 0 0 0 0
42
+ 20.6202 76.1767 13.6307 H 0 0 0 0 0
43
+ 1 6 4 0 0 0
44
+ 1 2 4 0 0 0
45
+ 1 19 1 0 0 0
46
+ 2 3 4 0 0 0
47
+ 3 4 4 0 0 0
48
+ 3 7 4 0 0 0
49
+ 4 5 4 0 0 0
50
+ 4 10 4 0 0 0
51
+ 5 6 4 0 0 0
52
+ 7 8 4 0 0 0
53
+ 8 9 4 0 0 0
54
+ 9 10 4 0 0 0
55
+ 9 11 1 0 0 0
56
+ 10 14 1 0 0 0
57
+ 11 12 1 0 0 0
58
+ 11 15 1 0 0 0
59
+ 12 13 1 0 0 0
60
+ 12 17 1 0 0 0
61
+ 12 18 1 0 0 0
62
+ 13 14 1 0 0 0
63
+ 15 16 1 0 0 0
64
+ 16 17 1 0 0 0
65
+ 17 20 2 0 0 0
66
+ 2 21 1 0 0 0
67
+ 5 22 1 0 0 0
68
+ 6 23 1 0 0 0
69
+ 7 24 1 0 0 0
70
+ 8 25 1 0 0 0
71
+ 11 26 1 0 0 0
72
+ 13 27 1 0 0 0
73
+ 13 28 1 0 0 0
74
+ 14 29 1 0 0 0
75
+ 14 30 1 0 0 0
76
+ 15 31 1 0 0 0
77
+ 15 32 1 0 0 0
78
+ 16 33 1 0 0 0
79
+ 16 34 1 0 0 0
80
+ 18 35 1 0 0 0
81
+ 18 36 1 0 0 0
82
+ 18 37 1 0 0 0
83
+ 19 38 1 0 0 0
84
+ M END
85
+ $$$$
1ogz/1ogz_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ogz/1ogz_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1tkx/1tkx_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1tkx/1tkx_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2co0/2co0_ligand.mol2 ADDED
@@ -0,0 +1,199 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:54 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2co0_ligand
7
+ 92 91 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 6.2170 3.1830 -0.6780 N.4 1 ALA 0.2377
14
+ 2 CA 4.9690 3.0850 0.1460 C.3 1 ALA 0.0621
15
+ 3 C 5.2790 2.7360 1.5950 C.2 1 ALA 0.2264
16
+ 4 O 4.3830 2.7240 2.4370 O.2 1 ALA -0.3907
17
+ 5 CB 4.0280 2.0700 -0.4280 C.3 1 ALA -0.0040
18
+ 6 N 6.5480 2.4360 1.8700 N.am 1 ARG -0.2610
19
+ 7 CA 6.9990 2.1430 3.2300 C.3 1 ARG 0.1312
20
+ 8 C 6.6620 3.4020 4.0370 C.2 1 ARG 0.2040
21
+ 9 O 6.3890 3.3400 5.2310 O.2 1 ARG -0.3944
22
+ 10 CB 8.5220 1.8990 3.2420 C.3 1 ARG -0.0092
23
+ 11 CG 9.1530 1.7400 4.6340 C.3 1 ARG -0.0156
24
+ 12 CD 10.6910 1.6470 4.5550 C.3 1 ARG 0.0627
25
+ 13 NE 11.1370 0.4900 3.7760 N.pl3 1 ARG -0.2723
26
+ 14 CZ 11.3150 -0.7360 4.2710 C.cat 1 ARG 0.2882
27
+ 15 NH1 11.0960 -0.9770 5.5580 N.pl3 1 ARG -0.2849
28
+ 16 NH2 11.6870 -1.7290 3.4720 N.pl3 1 ARG -0.2849
29
+ 17 N 6.6700 4.5400 3.3540 N.am 1 THR -0.2613
30
+ 18 CA 6.3800 5.8260 3.9740 C.3 1 THR 0.1565
31
+ 19 C 4.9390 6.0010 4.4370 C.2 1 THR 0.2065
32
+ 20 O 4.6180 6.9730 5.1170 O.2 1 THR -0.3943
33
+ 21 CB 6.7110 6.9770 3.0220 C.3 1 THR 0.0924
34
+ 22 OG1 5.8940 6.8730 1.8530 O.3 1 THR -0.3874
35
+ 23 CG2 8.1710 6.9260 2.6290 C.3 1 THR -0.0346
36
+ 24 N 4.0670 5.0840 4.0430 N.am 1 LYS -0.2637
37
+ 25 CA 2.6760 5.1450 4.4610 C.3 1 LYS 0.1310
38
+ 26 C 2.4600 3.9810 5.3950 C.2 1 LYS 0.2039
39
+ 27 O 3.2030 3.0020 5.3440 O.2 1 LYS -0.3944
40
+ 28 CB 1.7240 5.0210 3.2790 C.3 1 LYS -0.0122
41
+ 29 CG 1.3550 6.3440 2.6560 C.3 1 LYS -0.0440
42
+ 30 CD 0.3000 6.1760 1.5760 C.3 1 LYS -0.0124
43
+ 31 CE 0.2320 7.4250 0.7230 C.3 1 LYS -0.0354
44
+ 32 NZ -0.6630 7.2600 -0.4380 N.4 1 LYS 0.2185
45
+ 33 N 1.4520 4.0760 6.2510 N.am 1 GLN -0.2636
46
+ 34 CA 1.1900 2.9960 7.1930 C.3 1 GLN 0.1327
47
+ 35 C 0.2020 1.9750 6.6190 C.2 1 GLN 0.1993
48
+ 36 O -0.8490 2.4090 6.0840 O.2 1 GLN -0.3947
49
+ 37 CB 0.6330 3.5800 8.4800 C.3 1 GLN 0.0045
50
+ 38 CG 0.3790 2.5530 9.5520 C.3 1 GLN 0.0412
51
+ 39 CD -0.5300 3.0930 10.6310 C.2 1 GLN 0.1737
52
+ 40 OE1 -0.4550 4.2740 10.9830 O.2 1 GLN -0.3973
53
+ 41 NE2 -1.3860 2.2310 11.1750 N.am 1 GLN -0.3009
54
+ 42 N 0.4930 0.7570 6.7210 N.am 1 THR -0.2990
55
+ 43 H1 5.9746 3.4147 -1.6286 H 1 ALA 0.2015
56
+ 44 H2 6.7014 2.2992 -0.6607 H 1 ALA 0.2015
57
+ 45 H3 6.8144 3.9010 -0.2990 H 1 ALA 0.2015
58
+ 46 H4 4.4726 4.0664 0.1278 H 1 ALA 0.1095
59
+ 47 H5 3.1220 2.0172 0.1936 H 1 ALA 0.0310
60
+ 48 H6 4.5177 1.0852 -0.4466 H 1 ALA 0.0310
61
+ 49 H7 3.7534 2.3624 -1.4522 H 1 ALA 0.0310
62
+ 50 H8 7.2125 2.4104 1.1232 H 1 ARG 0.1884
63
+ 51 H9 6.4762 1.2646 3.6363 H 1 ARG 0.0800
64
+ 52 H10 9.0064 2.7526 2.7453 H 1 ARG 0.0313
65
+ 53 H11 8.7231 0.9803 2.6714 H 1 ARG 0.0313
66
+ 54 H12 8.7637 0.8225 5.0994 H 1 ARG 0.0301
67
+ 55 H13 8.8795 2.6086 5.2509 H 1 ARG 0.0301
68
+ 56 H14 11.0935 1.5632 5.5753 H 1 ARG 0.0689
69
+ 57 H15 11.0772 2.5621 4.0824 H 1 ARG 0.0689
70
+ 58 H16 11.3269 0.6330 2.7738 H 1 ARG 0.2642
71
+ 59 H17 11.2349 -1.9253 5.9353 H 1 ARG 0.2615
72
+ 60 H18 10.7872 -0.2157 6.1793 H 1 ARG 0.2615
73
+ 61 H19 11.8586 -1.5491 2.4725 H 1 ARG 0.2615
74
+ 62 H20 11.8040 -2.6793 3.8517 H 1 ARG 0.2615
75
+ 63 H21 6.8831 4.5137 2.3773 H 1 THR 0.1884
76
+ 64 H22 7.0270 5.9105 4.8595 H 1 THR 0.0826
77
+ 65 H23 6.5062 7.9334 3.5253 H 1 THR 0.0639
78
+ 66 H24 4.9786 6.9192 2.1027 H 1 THR 0.2101
79
+ 67 H25 8.3959 7.7578 1.9452 H 1 THR 0.0257
80
+ 68 H26 8.3823 5.9707 2.1262 H 1 THR 0.0257
81
+ 69 H27 8.7964 7.0125 3.5297 H 1 THR 0.0257
82
+ 70 H28 4.3705 4.3388 3.4492 H 1 LYS 0.1883
83
+ 71 H29 2.4850 6.0944 4.9827 H 1 LYS 0.0800
84
+ 72 H30 0.8020 4.5313 3.6256 H 1 LYS 0.0312
85
+ 73 H31 2.2039 4.3972 2.5105 H 1 LYS 0.0312
86
+ 74 H32 2.2549 6.7923 2.2098 H 1 LYS 0.0269
87
+ 75 H33 0.9626 7.0104 3.4383 H 1 LYS 0.0269
88
+ 76 H34 -0.6790 6.0020 2.0464 H 1 LYS 0.0317
89
+ 77 H35 0.5606 5.3154 0.9424 H 1 LYS 0.0317
90
+ 78 H36 1.2431 7.6612 0.3598 H 1 LYS 0.0813
91
+ 79 H37 -0.1392 8.2560 1.3408 H 1 LYS 0.0813
92
+ 80 H38 -0.6772 8.1129 -0.9751 H 1 LYS 0.1994
93
+ 81 H39 -1.5950 7.0497 -0.1166 H 1 LYS 0.1994
94
+ 82 H40 -0.3283 6.5047 -1.0156 H 1 LYS 0.1994
95
+ 83 H41 0.8709 4.8899 6.2500 H 1 GLN 0.1883
96
+ 84 H42 2.1375 2.4820 7.4123 H 1 GLN 0.0801
97
+ 85 H43 -0.3174 4.0837 8.2498 H 1 GLN 0.0337
98
+ 86 H44 1.3533 4.3154 8.8677 H 1 GLN 0.0337
99
+ 87 H45 1.3389 2.2639 10.0048 H 1 GLN 0.0504
100
+ 88 H46 -0.0924 1.6697 9.0964 H 1 GLN 0.0504
101
+ 89 H47 -2.0116 2.5339 11.8939 H 1 GLN 0.1814
102
+ 90 H48 -1.4035 1.2805 10.8648 H 1 GLN 0.1814
103
+ 91 H49 -0.1281 0.0624 6.3579 H 1 THR 0.1815
104
+ 92 H50 1.3457 0.4821 7.1653 H 1 THR 0.1815
105
+ @<TRIPOS>BOND
106
+ 1 1 2 1
107
+ 2 2 3 1
108
+ 3 2 5 1
109
+ 4 3 4 2
110
+ 5 3 6 am
111
+ 6 6 7 1
112
+ 7 7 8 1
113
+ 8 7 10 1
114
+ 9 8 9 2
115
+ 10 8 17 am
116
+ 11 10 11 1
117
+ 12 11 12 1
118
+ 13 12 13 1
119
+ 14 13 14 ar
120
+ 15 14 15 ar
121
+ 16 14 16 ar
122
+ 17 17 18 1
123
+ 18 18 19 1
124
+ 19 18 21 1
125
+ 20 19 20 2
126
+ 21 19 24 am
127
+ 22 21 22 1
128
+ 23 21 23 1
129
+ 24 24 25 1
130
+ 25 25 26 1
131
+ 26 25 28 1
132
+ 27 26 27 2
133
+ 28 26 33 am
134
+ 29 28 29 1
135
+ 30 29 30 1
136
+ 31 30 31 1
137
+ 32 31 32 1
138
+ 33 33 34 1
139
+ 34 34 35 1
140
+ 35 34 37 1
141
+ 36 35 36 2
142
+ 37 35 42 am
143
+ 38 37 38 1
144
+ 39 38 39 1
145
+ 40 39 40 2
146
+ 41 39 41 am
147
+ 42 1 43 1
148
+ 43 1 44 1
149
+ 44 1 45 1
150
+ 45 2 46 1
151
+ 46 5 47 1
152
+ 47 5 48 1
153
+ 48 5 49 1
154
+ 49 6 50 1
155
+ 50 7 51 1
156
+ 51 10 52 1
157
+ 52 10 53 1
158
+ 53 11 54 1
159
+ 54 11 55 1
160
+ 55 12 56 1
161
+ 56 12 57 1
162
+ 57 13 58 1
163
+ 58 15 59 1
164
+ 59 15 60 1
165
+ 60 16 61 1
166
+ 61 16 62 1
167
+ 62 17 63 1
168
+ 63 18 64 1
169
+ 64 21 65 1
170
+ 65 22 66 1
171
+ 66 23 67 1
172
+ 67 23 68 1
173
+ 68 23 69 1
174
+ 69 24 70 1
175
+ 70 25 71 1
176
+ 71 28 72 1
177
+ 72 28 73 1
178
+ 73 29 74 1
179
+ 74 29 75 1
180
+ 75 30 76 1
181
+ 76 30 77 1
182
+ 77 31 78 1
183
+ 78 31 79 1
184
+ 79 32 80 1
185
+ 80 32 81 1
186
+ 81 32 82 1
187
+ 82 33 83 1
188
+ 83 34 84 1
189
+ 84 37 85 1
190
+ 85 37 86 1
191
+ 86 38 87 1
192
+ 87 38 88 1
193
+ 88 41 89 1
194
+ 89 41 90 1
195
+ 90 42 91 1
196
+ 91 42 92 1
197
+ @<TRIPOS>SUBSTRUCTURE
198
+ 1 ALA 1
199
+
2co0/2co0_ligand.sdf ADDED
@@ -0,0 +1,187 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2co0_ligand
2
+ -I-interpret-
3
+
4
+ 91 90 0 0 0 0 0 0 0 0999 V2000
5
+ 6.2170 3.1830 -0.6780 N 0 3 0 0 0
6
+ 4.9690 3.0850 0.1460 C 0 0 0 0 0
7
+ 5.2790 2.7360 1.5950 C 0 0 0 0 0
8
+ 4.3830 2.7240 2.4370 O 0 0 0 0 0
9
+ 4.0280 2.0700 -0.4280 C 0 0 0 0 0
10
+ 6.5480 2.4360 1.8700 N 0 0 0 0 0
11
+ 6.9990 2.1430 3.2300 C 0 0 0 0 0
12
+ 6.6620 3.4020 4.0370 C 0 0 0 0 0
13
+ 6.3890 3.3400 5.2310 O 0 0 0 0 0
14
+ 8.5220 1.8990 3.2420 C 0 0 0 0 0
15
+ 9.1530 1.7400 4.6340 C 0 0 0 0 0
16
+ 10.6910 1.6470 4.5550 C 0 0 0 0 0
17
+ 11.1370 0.4900 3.7760 N 0 0 0 0 0
18
+ 11.3150 -0.7360 4.2710 C 0 0 0 0 0
19
+ 11.0960 -0.9770 5.5580 N 0 0 0 0 0
20
+ 11.6870 -1.7290 3.4720 N 0 0 0 0 0
21
+ 6.6700 4.5400 3.3540 N 0 0 0 0 0
22
+ 6.3800 5.8260 3.9740 C 0 0 0 0 0
23
+ 4.9390 6.0010 4.4370 C 0 0 0 0 0
24
+ 4.6180 6.9730 5.1170 O 0 0 0 0 0
25
+ 6.7110 6.9770 3.0220 C 0 0 0 0 0
26
+ 5.8940 6.8730 1.8530 O 0 0 0 0 0
27
+ 8.1710 6.9260 2.6290 C 0 0 0 0 0
28
+ 4.0670 5.0840 4.0430 N 0 0 0 0 0
29
+ 2.6760 5.1450 4.4610 C 0 0 0 0 0
30
+ 2.4600 3.9810 5.3950 C 0 0 0 0 0
31
+ 3.2030 3.0020 5.3440 O 0 0 0 0 0
32
+ 1.7240 5.0210 3.2790 C 0 0 0 0 0
33
+ 1.3550 6.3440 2.6560 C 0 0 0 0 0
34
+ 0.3000 6.1760 1.5760 C 0 0 0 0 0
35
+ 0.2320 7.4250 0.7230 C 0 0 0 0 0
36
+ -0.6630 7.2600 -0.4380 N 0 3 0 0 0
37
+ 1.4520 4.0760 6.2510 N 0 0 0 0 0
38
+ 1.1900 2.9960 7.1930 C 0 0 0 0 0
39
+ 0.2020 1.9750 6.6190 C 0 0 0 0 0
40
+ -0.8490 2.4090 6.0840 O 0 0 0 0 0
41
+ 0.6330 3.5800 8.4800 C 0 0 0 0 0
42
+ 0.3790 2.5530 9.5520 C 0 0 0 0 0
43
+ -0.5300 3.0930 10.6310 C 0 0 0 0 0
44
+ -0.4550 4.2740 10.9830 O 0 0 0 0 0
45
+ -1.3860 2.2310 11.1750 N 0 0 0 0 0
46
+ 0.4930 0.7570 6.7210 N 0 0 0 0 0
47
+ 6.8400 3.8787 -0.2679 H 0 0 0 0 0
48
+ 6.6832 2.2759 -0.6960 H 0 0 0 0 0
49
+ 5.9742 3.4608 -1.6289 H 0 0 0 0 0
50
+ 4.4931 4.0654 0.1239 H 0 0 0 0 0
51
+ 4.4890 1.0833 -0.3841 H 0 0 0 0 0
52
+ 3.1033 2.0664 0.1491 H 0 0 0 0 0
53
+ 3.8095 2.3246 -1.4651 H 0 0 0 0 0
54
+ 7.2258 2.4099 1.1082 H 0 0 0 0 0
55
+ 6.5246 1.2509 3.6388 H 0 0 0 0 0
56
+ 8.9816 2.7782 2.7905 H 0 0 0 0 0
57
+ 8.6910 0.9602 2.7146 H 0 0 0 0 0
58
+ 8.7754 0.8197 5.0795 H 0 0 0 0 0
59
+ 8.8916 2.6132 5.2317 H 0 0 0 0 0
60
+ 11.0765 1.5416 5.5691 H 0 0 0 0 0
61
+ 11.0601 2.5480 4.0649 H 0 0 0 0 0
62
+ 11.3251 0.6317 2.7836 H 0 0 0 0 0
63
+ 10.7902 -0.2231 6.1732 H 0 0 0 0 0
64
+ 11.8029 -2.6701 3.8480 H 0 0 0 0 0
65
+ 11.8569 -1.5508 2.4822 H 0 0 0 0 0
66
+ 6.8873 4.5132 2.3578 H 0 0 0 0 0
67
+ 7.0126 5.8446 4.8614 H 0 0 0 0 0
68
+ 6.5153 7.9245 3.5240 H 0 0 0 0 0
69
+ 6.1004 7.5946 1.2545 H 0 0 0 0 0
70
+ 8.7896 7.0117 3.5223 H 0 0 0 0 0
71
+ 8.3790 5.9790 2.1310 H 0 0 0 0 0
72
+ 8.3926 7.7506 1.9515 H 0 0 0 0 0
73
+ 4.3766 4.3239 3.4373 H 0 0 0 0 0
74
+ 2.4741 6.1045 4.9372 H 0 0 0 0 0
75
+ 0.8043 4.5667 3.6476 H 0 0 0 0 0
76
+ 2.2289 4.4304 2.5145 H 0 0 0 0 0
77
+ 2.2484 6.7730 2.2022 H 0 0 0 0 0
78
+ 0.9520 6.9917 3.4345 H 0 0 0 0 0
79
+ -0.6698 6.0072 2.0441 H 0 0 0 0 0
80
+ 0.5618 5.3251 0.9471 H 0 0 0 0 0
81
+ 1.2345 7.6360 0.3507 H 0 0 0 0 0
82
+ -0.1581 8.2352 1.3391 H 0 0 0 0 0
83
+ -0.6766 8.1235 -0.9807 H 0 0 0 0 0
84
+ -0.3234 6.4955 -1.0217 H 0 0 0 0 0
85
+ -1.6056 7.0473 -0.1116 H 0 0 0 0 0
86
+ 0.8593 4.9061 6.2500 H 0 0 0 0 0
87
+ 2.1285 2.4775 7.3893 H 0 0 0 0 0
88
+ -0.3239 4.0434 8.2398 H 0 0 0 0 0
89
+ 1.3741 4.2789 8.8678 H 0 0 0 0 0
90
+ 1.3328 2.2846 10.0062 H 0 0 0 0 0
91
+ -0.1028 1.6886 9.0951 H 0 0 0 0 0
92
+ -2.0165 2.5372 11.9160 H 0 0 0 0 0
93
+ -1.4114 1.2642 10.8509 H 0 0 0 0 0
94
+ -0.1434 0.0483 6.3562 H 0 0 0 0 0
95
+ 1.3657 0.4769 7.1686 H 0 0 0 0 0
96
+ 1 2 1 0 0 0
97
+ 2 3 1 0 0 0
98
+ 2 5 1 0 0 0
99
+ 3 4 2 0 0 0
100
+ 3 6 1 0 0 0
101
+ 6 7 1 0 0 0
102
+ 7 8 1 0 0 0
103
+ 7 10 1 0 0 0
104
+ 8 9 2 0 0 0
105
+ 8 17 1 0 0 0
106
+ 10 11 1 0 0 0
107
+ 11 12 1 0 0 0
108
+ 12 13 1 0 0 0
109
+ 13 14 1 0 0 0
110
+ 14 15 2 0 0 0
111
+ 14 16 1 0 0 0
112
+ 17 18 1 0 0 0
113
+ 18 19 1 0 0 0
114
+ 18 21 1 0 0 0
115
+ 19 20 2 0 0 0
116
+ 19 24 1 0 0 0
117
+ 21 22 1 0 0 0
118
+ 21 23 1 0 0 0
119
+ 24 25 1 0 0 0
120
+ 25 26 1 0 0 0
121
+ 25 28 1 0 0 0
122
+ 26 27 2 0 0 0
123
+ 26 33 1 0 0 0
124
+ 28 29 1 0 0 0
125
+ 29 30 1 0 0 0
126
+ 30 31 1 0 0 0
127
+ 31 32 1 0 0 0
128
+ 33 34 1 0 0 0
129
+ 34 35 1 0 0 0
130
+ 34 37 1 0 0 0
131
+ 35 36 2 0 0 0
132
+ 35 42 1 0 0 0
133
+ 37 38 1 0 0 0
134
+ 38 39 1 0 0 0
135
+ 39 40 2 0 0 0
136
+ 39 41 1 0 0 0
137
+ 1 43 1 0 0 0
138
+ 1 44 1 0 0 0
139
+ 1 45 1 0 0 0
140
+ 2 46 1 0 0 0
141
+ 5 47 1 0 0 0
142
+ 5 48 1 0 0 0
143
+ 5 49 1 0 0 0
144
+ 6 50 1 0 0 0
145
+ 7 51 1 0 0 0
146
+ 10 52 1 0 0 0
147
+ 10 53 1 0 0 0
148
+ 11 54 1 0 0 0
149
+ 11 55 1 0 0 0
150
+ 12 56 1 0 0 0
151
+ 12 57 1 0 0 0
152
+ 13 58 1 0 0 0
153
+ 15 59 1 0 0 0
154
+ 16 60 1 0 0 0
155
+ 16 61 1 0 0 0
156
+ 17 62 1 0 0 0
157
+ 18 63 1 0 0 0
158
+ 21 64 1 0 0 0
159
+ 22 65 1 0 0 0
160
+ 23 66 1 0 0 0
161
+ 23 67 1 0 0 0
162
+ 23 68 1 0 0 0
163
+ 24 69 1 0 0 0
164
+ 25 70 1 0 0 0
165
+ 28 71 1 0 0 0
166
+ 28 72 1 0 0 0
167
+ 29 73 1 0 0 0
168
+ 29 74 1 0 0 0
169
+ 30 75 1 0 0 0
170
+ 30 76 1 0 0 0
171
+ 31 77 1 0 0 0
172
+ 31 78 1 0 0 0
173
+ 32 79 1 0 0 0
174
+ 32 80 1 0 0 0
175
+ 32 81 1 0 0 0
176
+ 33 82 1 0 0 0
177
+ 34 83 1 0 0 0
178
+ 37 84 1 0 0 0
179
+ 37 85 1 0 0 0
180
+ 38 86 1 0 0 0
181
+ 38 87 1 0 0 0
182
+ 41 88 1 0 0 0
183
+ 41 89 1 0 0 0
184
+ 42 90 1 0 0 0
185
+ 42 91 1 0 0 0
186
+ M END
187
+ $$$$
2co0/2co0_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2co0/2co0_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2gmx/2gmx_ligand.mol2 ADDED
@@ -0,0 +1,109 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:55 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2gmx_ligand
7
+ 46 47 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 27.6200 93.1450 24.9470 C.ar 1 877 -0.0381
14
+ 2 C2 26.2810 92.9500 25.4440 C.ar 1 877 0.0862
15
+ 3 C3 25.7530 91.6140 25.5350 C.ar 1 877 0.0005
16
+ 4 C4 26.5600 90.5100 25.1230 C.ar 1 877 -0.0345
17
+ 5 C5 27.8820 90.6800 24.6290 C.ar 1 877 0.0834
18
+ 6 C6 28.4280 92.0310 24.5380 C.ar 1 877 0.0251
19
+ 7 C9 24.3470 91.3570 26.0570 C.3 1 877 0.0751
20
+ 8 C10 24.3480 91.2490 27.5840 C.2 1 877 0.2203
21
+ 9 N13 24.2730 92.4600 28.1940 N.am 1 877 -0.2171
22
+ 10 C14 24.2430 92.8150 29.5190 C.ar 1 877 0.1220
23
+ 11 O15 24.4100 90.1570 28.1160 O.2 1 877 -0.3786
24
+ 12 N16 24.6920 94.0870 29.7310 N.ar 1 877 -0.2631
25
+ 13 C17 24.7220 94.6190 31.0080 C.ar 1 877 0.1740
26
+ 14 C18 24.2910 93.8600 32.1330 C.ar 1 877 0.1506
27
+ 15 C19 23.8180 92.5230 31.9230 C.ar 1 877 0.0685
28
+ 16 C20 23.7970 91.9970 30.6050 C.ar 1 877 0.0003
29
+ 17 O22 28.6300 89.5620 24.2360 O.3 1 877 -0.3279
30
+ 18 C23 29.3240 88.9340 25.3090 C.3 1 877 0.0578
31
+ 19 O27 25.4200 93.9980 25.8620 O.3 1 877 -0.3311
32
+ 20 C28 25.9320 94.9490 26.7880 C.3 1 877 0.0555
33
+ 21 N33 23.3880 91.7310 32.9470 N.pl3 1 877 -0.3270
34
+ 22 C34 24.3320 94.4510 33.4580 C.1 1 877 0.0735
35
+ 23 O36 25.1870 95.9310 31.2230 O.3 1 877 -0.2964
36
+ 24 C37 24.5030 96.9640 30.5230 C.3 1 877 0.0738
37
+ 25 C38 25.2860 97.4790 29.2950 C.3 1 877 -0.0361
38
+ 26 BR 30.2260 92.3880 23.8840 Br 1 877 -0.0666
39
+ 27 N1 24.3590 94.9510 34.5030 N.1 1 877 -0.3577
40
+ 28 H1 28.0234 94.1490 24.8810 H 1 877 0.0521
41
+ 29 H2 26.1505 89.5085 25.1893 H 1 877 0.0465
42
+ 30 H3 23.9691 90.4169 25.6288 H 1 877 0.0648
43
+ 31 H4 23.6920 92.1873 25.7542 H 1 877 0.0648
44
+ 32 H5 24.2322 93.2341 27.5623 H 1 877 0.2346
45
+ 33 H6 23.4471 90.9873 30.4232 H 1 877 0.0409
46
+ 34 H7 29.8858 88.0693 24.9261 H 1 877 0.0575
47
+ 35 H8 28.6006 88.5954 26.0653 H 1 877 0.0575
48
+ 36 H9 30.0218 89.6520 25.7645 H 1 877 0.0575
49
+ 37 H10 25.1554 95.6940 27.0156 H 1 877 0.0570
50
+ 38 H11 26.8064 95.4529 26.3504 H 1 877 0.0570
51
+ 39 H12 26.2300 94.4355 27.7140 H 1 877 0.0570
52
+ 40 H13 23.3934 92.0895 33.9126 H 1 877 0.1794
53
+ 41 H14 23.0579 90.7745 32.7546 H 1 877 0.1794
54
+ 42 H15 24.3383 97.8054 31.2122 H 1 877 0.0623
55
+ 43 H16 23.5327 96.5739 30.1820 H 1 877 0.0623
56
+ 44 H17 24.7084 98.2724 28.7982 H 1 877 0.0256
57
+ 45 H18 25.4508 96.6499 28.5911 H 1 877 0.0256
58
+ 46 H19 26.2564 97.8814 29.6212 H 1 877 0.0256
59
+ @<TRIPOS>BOND
60
+ 1 1 2 ar
61
+ 2 1 6 ar
62
+ 3 2 3 ar
63
+ 4 2 19 1
64
+ 5 3 4 ar
65
+ 6 3 7 1
66
+ 7 4 5 ar
67
+ 8 5 6 ar
68
+ 9 5 17 1
69
+ 10 6 26 1
70
+ 11 7 8 1
71
+ 12 8 9 am
72
+ 13 8 11 2
73
+ 14 9 10 1
74
+ 15 10 12 ar
75
+ 16 10 16 ar
76
+ 17 12 13 ar
77
+ 18 13 14 ar
78
+ 19 13 23 1
79
+ 20 14 15 ar
80
+ 21 14 22 1
81
+ 22 15 16 ar
82
+ 23 15 21 1
83
+ 24 17 18 1
84
+ 25 19 20 1
85
+ 26 22 27 3
86
+ 27 23 24 1
87
+ 28 24 25 1
88
+ 29 1 28 1
89
+ 30 4 29 1
90
+ 31 7 30 1
91
+ 32 7 31 1
92
+ 33 9 32 1
93
+ 34 16 33 1
94
+ 35 18 34 1
95
+ 36 18 35 1
96
+ 37 18 36 1
97
+ 38 20 37 1
98
+ 39 20 38 1
99
+ 40 20 39 1
100
+ 41 21 40 1
101
+ 42 21 41 1
102
+ 43 24 42 1
103
+ 44 24 43 1
104
+ 45 25 44 1
105
+ 46 25 45 1
106
+ 47 25 46 1
107
+ @<TRIPOS>SUBSTRUCTURE
108
+ 1 877 1
109
+
2gmx/2gmx_ligand.sdf ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2gmx_ligand
2
+ -I-interpret-
3
+
4
+ 46 47 0 0 0 0 0 0 0 0999 V2000
5
+ 27.6200 93.1450 24.9470 C 0 0 0 0 0
6
+ 26.2810 92.9500 25.4440 C 0 0 0 0 0
7
+ 25.7530 91.6140 25.5350 C 0 0 0 0 0
8
+ 26.5600 90.5100 25.1230 C 0 0 0 0 0
9
+ 27.8820 90.6800 24.6290 C 0 0 0 0 0
10
+ 28.4280 92.0310 24.5380 C 0 0 0 0 0
11
+ 24.3470 91.3570 26.0570 C 0 0 0 0 0
12
+ 24.3480 91.2490 27.5840 C 0 0 0 0 0
13
+ 24.2730 92.4600 28.1940 N 0 0 0 0 0
14
+ 24.2430 92.8150 29.5190 C 0 0 0 0 0
15
+ 24.4100 90.1570 28.1160 O 0 0 0 0 0
16
+ 24.6920 94.0870 29.7310 N 0 0 0 0 0
17
+ 24.7220 94.6190 31.0080 C 0 0 0 0 0
18
+ 24.2910 93.8600 32.1330 C 0 0 0 0 0
19
+ 23.8180 92.5230 31.9230 C 0 0 0 0 0
20
+ 23.7970 91.9970 30.6050 C 0 0 0 0 0
21
+ 28.6300 89.5620 24.2360 O 0 0 0 0 0
22
+ 29.3240 88.9340 25.3090 C 0 0 0 0 0
23
+ 25.4200 93.9980 25.8620 O 0 0 0 0 0
24
+ 25.9320 94.9490 26.7880 C 0 0 0 0 0
25
+ 23.3880 91.7310 32.9470 N 0 0 0 0 0
26
+ 24.3320 94.4510 33.4580 C 0 0 0 0 0
27
+ 25.1870 95.9310 31.2230 O 0 0 0 0 0
28
+ 24.5030 96.9640 30.5230 C 0 0 0 0 0
29
+ 25.2860 97.4790 29.2950 C 0 0 0 0 0
30
+ 30.2260 92.3880 23.8840 Br 0 0 0 0 0
31
+ 24.3590 94.9510 34.5030 N 0 0 0 0 0
32
+ 28.0256 94.1546 24.8806 H 0 0 0 0 0
33
+ 26.1482 89.5030 25.1896 H 0 0 0 0 0
34
+ 23.9814 90.4197 25.6377 H 0 0 0 0 0
35
+ 23.7048 92.1871 25.7629 H 0 0 0 0 0
36
+ 24.2314 93.2496 27.5497 H 0 0 0 0 0
37
+ 23.4452 90.9817 30.4222 H 0 0 0 0 0
38
+ 30.0150 89.6465 25.7595 H 0 0 0 0 0
39
+ 28.6061 88.5990 26.0577 H 0 0 0 0 0
40
+ 29.8803 88.0774 24.9283 H 0 0 0 0 0
41
+ 26.2270 94.4389 27.7050 H 0 0 0 0 0
42
+ 26.7984 95.4475 26.3533 H 0 0 0 0 0
43
+ 25.1616 95.6866 27.0127 H 0 0 0 0 0
44
+ 23.3958 92.0851 33.9035 H 0 0 0 0 0
45
+ 23.0587 90.7847 32.7562 H 0 0 0 0 0
46
+ 24.3722 97.8008 31.2092 H 0 0 0 0 0
47
+ 23.5573 96.5551 30.1671 H 0 0 0 0 0
48
+ 26.2473 97.8774 29.6196 H 0 0 0 0 0
49
+ 25.4486 96.6566 28.5984 H 0 0 0 0 0
50
+ 24.7126 98.2651 28.8036 H 0 0 0 0 0
51
+ 1 2 4 0 0 0
52
+ 1 6 4 0 0 0
53
+ 2 3 4 0 0 0
54
+ 2 19 1 0 0 0
55
+ 3 4 4 0 0 0
56
+ 3 7 1 0 0 0
57
+ 4 5 4 0 0 0
58
+ 5 6 4 0 0 0
59
+ 5 17 1 0 0 0
60
+ 6 26 1 0 0 0
61
+ 7 8 1 0 0 0
62
+ 8 9 1 0 0 0
63
+ 8 11 2 0 0 0
64
+ 9 10 1 0 0 0
65
+ 10 12 4 0 0 0
66
+ 10 16 4 0 0 0
67
+ 12 13 4 0 0 0
68
+ 13 14 4 0 0 0
69
+ 13 23 1 0 0 0
70
+ 14 15 4 0 0 0
71
+ 14 22 1 0 0 0
72
+ 15 16 4 0 0 0
73
+ 15 21 1 0 0 0
74
+ 17 18 1 0 0 0
75
+ 19 20 1 0 0 0
76
+ 22 27 3 0 0 0
77
+ 23 24 1 0 0 0
78
+ 24 25 1 0 0 0
79
+ 1 28 1 0 0 0
80
+ 4 29 1 0 0 0
81
+ 7 30 1 0 0 0
82
+ 7 31 1 0 0 0
83
+ 9 32 1 0 0 0
84
+ 16 33 1 0 0 0
85
+ 18 34 1 0 0 0
86
+ 18 35 1 0 0 0
87
+ 18 36 1 0 0 0
88
+ 20 37 1 0 0 0
89
+ 20 38 1 0 0 0
90
+ 20 39 1 0 0 0
91
+ 21 40 1 0 0 0
92
+ 21 41 1 0 0 0
93
+ 24 42 1 0 0 0
94
+ 24 43 1 0 0 0
95
+ 25 44 1 0 0 0
96
+ 25 45 1 0 0 0
97
+ 25 46 1 0 0 0
98
+ M END
99
+ $$$$
2gmx/2gmx_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2gmx/2gmx_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff