Hugging Face's logo

Datasets:
THU-ATOM
/
PDBbind

Dataset card Files
xet
 Community
linbc20 commited on
Commit
b4219e9
·
verified ·
1 Parent(s): 24fda0e

Add batch 38

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 1kl5/1kl5_ligand.mol2 +182 -0
  2. 1kl5/1kl5_ligand.sdf +170 -0
  3. 1kl5/1kl5_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1kl5/1kl5_protein_processed_fix.pdb +0 -0
  5. 1njs/1njs_ligand.mol2 +141 -0
  6. 1njs/1njs_ligand.sdf +135 -0
  7. 1njs/1njs_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1njs/1njs_protein_processed_fix.pdb +0 -0
  9. 1nz7/1nz7_ligand.mol2 +185 -0
  10. 1nz7/1nz7_ligand.sdf +181 -0
  11. 1nz7/1nz7_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1nz7/1nz7_protein_processed_fix.pdb +0 -0
  13. 1pbk/1pbk_ligand.mol2 +307 -0
  14. 1pbk/1pbk_ligand.sdf +297 -0
  15. 1pbk/1pbk_protein_esmfold_aligned_tr_fix.pdb +916 -0
  16. 1pbk/1pbk_protein_processed_fix.pdb +0 -0
  17. 1pdz/1pdz_ligand.mol2 +37 -0
  18. 1pdz/1pdz_ligand.sdf +33 -0
  19. 1pdz/1pdz_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1pdz/1pdz_protein_processed_fix.pdb +0 -0
  21. 1pxj/1pxj_ligand.mol2 +65 -0
  22. 1pxj/1pxj_ligand.sdf +55 -0
  23. 1pxj/1pxj_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1pxj/1pxj_protein_processed_fix.pdb +0 -0
  25. 1s64/1s64_ligand.mol2 +119 -0
  26. 1s64/1s64_ligand.sdf +109 -0
  27. 1s64/1s64_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1s64/1s64_protein_processed_fix.pdb +0 -0
  29. 1swr/1swr_ligand.mol2 +79 -0
  30. 1swr/1swr_ligand.sdf +71 -0
  31. 1swr/1swr_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1swr/1swr_protein_processed_fix.pdb +0 -0
  33. 1u9l/1u9l_ligand.mol2 +262 -0
  34. 1u9l/1u9l_ligand.sdf +252 -0
  35. 1u9l/1u9l_protein_esmfold_aligned_tr_fix.pdb +1084 -0
  36. 1u9l/1u9l_protein_processed_fix.pdb +0 -0
  37. 1w5v/1w5v_ligand.mol2 +197 -0
  38. 1w5v/1w5v_ligand.sdf +187 -0
  39. 1w5v/1w5v_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 1w5v/1w5v_protein_processed_fix.pdb +0 -0
  41. 1wcc/1wcc_ligand.mol2 +40 -0
  42. 1wcc/1wcc_ligand.sdf +30 -0
  43. 1wcc/1wcc_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 1wcc/1wcc_protein_processed_fix.pdb +0 -0
  45. 1zz1/1zz1_ligand.mol2 +94 -0
  46. 1zz1/1zz1_ligand.sdf +84 -0
  47. 1zz1/1zz1_protein_esmfold_aligned_tr_fix.pdb +0 -0
  48. 1zz1/1zz1_protein_processed_fix.pdb +0 -0
  49. 2anl/2anl_ligand.mol2 +175 -0
  50. 2anl/2anl_ligand.sdf +165 -0
1kl5/1kl5_ligand.mol2 ADDED
@@ -0,0 +1,182 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1kl5_ligand
7
+ 82 84 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 11.5330 0.3250 34.0670 N.4 1 SER 0.2396
14
+ 2 CA 11.5370 1.8240 34.1380 C.3 1 SER 0.0885
15
+ 3 C 12.7320 2.4260 33.3920 C.2 1 SER 0.2291
16
+ 4 O 13.8220 2.5500 33.9280 O.2 1 SER -0.3906
17
+ 5 CB 11.6100 2.3360 35.5780 C.3 1 SER 0.1041
18
+ 6 OG 12.9430 2.1940 36.0450 O.3 1 SER -0.3870
19
+ 7 N 12.5810 2.7670 32.1270 N.am 1 HIS -0.2591
20
+ 8 CA 13.6590 3.4450 31.4150 C.3 1 HIS 0.1424
21
+ 9 C 13.5460 4.9750 31.4110 C.2 1 HIS 0.2085
22
+ 10 O 12.4530 5.5460 31.2940 O.2 1 HIS -0.3940
23
+ 11 CB 13.5930 2.9100 30.0040 C.3 1 HIS 0.0427
24
+ 12 CG 14.7960 3.2450 29.1830 C.2 1 HIS 0.0561
25
+ 13 ND1 14.9630 4.4830 28.6020 N.pl3 1 HIS -0.2623
26
+ 14 CD2 15.8710 2.4960 28.8330 C.2 1 HIS -0.0276
27
+ 15 CE1 16.1070 4.4870 27.9450 C.2 1 HIS 0.0875
28
+ 16 NE2 16.6820 3.3000 28.0720 N.2 1 HIS -0.3437
29
+ 17 N 14.6790 5.6720 31.5000 N.am 1 PRO -0.2497
30
+ 18 CA 14.6570 7.1400 31.5420 C.3 1 PRO 0.1338
31
+ 19 C 14.0300 7.8020 30.3250 C.2 1 PRO 0.2041
32
+ 20 O 13.5740 8.9220 30.4820 O.2 1 PRO -0.3944
33
+ 21 CB 16.1210 7.5520 31.5070 C.3 1 PRO -0.0104
34
+ 22 CG 16.8870 6.3370 31.6880 C.3 1 PRO -0.0281
35
+ 23 CD 16.0530 5.1360 31.5340 C.3 1 PRO 0.0369
36
+ 24 N 14.0150 7.2070 29.1430 N.am 1 GLN -0.2636
37
+ 25 CA 13.3190 7.8620 28.0330 C.3 1 GLN 0.1330
38
+ 26 C 11.8200 8.0350 28.3270 C.2 1 GLN 0.2042
39
+ 27 O 11.1940 8.9550 27.7750 O.2 1 GLN -0.3944
40
+ 28 CB 13.4280 7.0220 26.7540 C.3 1 GLN 0.0045
41
+ 29 CG 12.9670 7.7140 25.4960 C.3 1 GLN 0.0412
42
+ 30 CD 13.3060 6.8750 24.2520 C.2 1 GLN 0.1737
43
+ 31 OE1 12.6210 6.8810 23.2180 O.2 1 GLN -0.3973
44
+ 32 NE2 14.3380 6.1310 24.3830 N.am 1 GLN -0.3009
45
+ 33 N 11.2610 7.1800 29.1940 N.am 1 PHE -0.2632
46
+ 34 CA 9.8290 7.2140 29.5000 C.3 1 PHE 0.1223
47
+ 35 C 9.5290 7.4700 30.9770 C.2 1 PHE 0.1265
48
+ 36 O 8.4290 7.1090 31.3880 O.2 1 PHE -0.3723
49
+ 37 CB 9.1770 5.8920 29.0840 C.3 1 PHE 0.0201
50
+ 38 CG 9.6880 5.3960 27.7690 C.ar 1 PHE -0.0385
51
+ 39 CD1 9.4040 6.1200 26.6290 C.ar 1 PHE -0.0601
52
+ 40 CD2 10.4510 4.2450 27.6770 C.ar 1 PHE -0.0601
53
+ 41 CE1 9.8760 5.6900 25.4070 C.ar 1 PHE -0.0686
54
+ 42 CE2 10.9220 3.8150 26.4540 C.ar 1 PHE -0.0686
55
+ 43 CZ 10.6400 4.5350 25.3100 C.ar 1 PHE -0.0687
56
+ 44 H1 10.7346 -0.0329 34.5676 H 1 SER 0.2016
57
+ 45 H2 12.3785 -0.0334 34.4827 H 1 SER 0.2016
58
+ 46 H3 11.4831 0.0344 33.1031 H 1 SER 0.2016
59
+ 47 H4 10.6068 2.1876 33.6771 H 1 SER 0.1122
60
+ 48 H5 10.9306 1.7497 36.2141 H 1 SER 0.0640
61
+ 49 H6 11.3180 3.3961 35.6091 H 1 SER 0.0640
62
+ 50 H7 13.5267 2.7002 35.4922 H 1 SER 0.2099
63
+ 51 H8 11.7245 2.5601 31.6541 H 1 HIS 0.1886
64
+ 52 H9 14.6211 3.1742 31.8744 H 1 HIS 0.0824
65
+ 53 H10 12.7060 3.3350 29.5115 H 1 HIS 0.0491
66
+ 54 H11 13.4972 1.8152 30.0508 H 1 HIS 0.0491
67
+ 55 H12 14.3052 5.2727 28.6693 H 1 HIS 0.2386
68
+ 56 H13 16.0551 1.4573 29.1035 H 1 HIS 0.0324
69
+ 57 H14 16.5133 5.3300 27.3880 H 1 HIS 0.1149
70
+ 58 H15 14.1536 7.4833 32.4578 H 1 PRO 0.0802
71
+ 59 H16 16.3365 8.2630 32.3182 H 1 PRO 0.0313
72
+ 60 H17 16.3638 8.0152 30.5393 H 1 PRO 0.0313
73
+ 61 H18 17.3245 6.3392 32.6972 H 1 PRO 0.0287
74
+ 62 H19 17.6923 6.3092 30.9392 H 1 PRO 0.0287
75
+ 63 H20 16.2924 4.6085 30.5989 H 1 PRO 0.0524
76
+ 64 H21 16.1873 4.4525 32.3853 H 1 PRO 0.0524
77
+ 65 H22 14.4703 6.3266 29.0101 H 1 GLN 0.1883
78
+ 66 H23 13.7747 8.8491 27.8657 H 1 GLN 0.0801
79
+ 67 H24 12.8188 6.1159 26.8878 H 1 GLN 0.0337
80
+ 68 H25 14.4824 6.7386 26.6207 H 1 GLN 0.0337
81
+ 69 H26 13.4667 8.6909 25.4186 H 1 GLN 0.0504
82
+ 70 H27 11.8781 7.8619 25.5447 H 1 GLN 0.0504
83
+ 71 H28 14.6347 5.5497 23.6254 H 1 GLN 0.1814
84
+ 72 H29 14.8482 6.1306 25.2431 H 1 GLN 0.1814
85
+ 73 H30 11.8380 6.4991 29.6451 H 1 PHE 0.1886
86
+ 74 H31 9.3788 8.0295 28.9150 H 1 PHE 0.0814
87
+ 75 H32 10.2548 7.9489 31.6326 H 1 PHE 0.1375
88
+ 76 H33 8.0901 6.0425 29.0070 H 1 PHE 0.0475
89
+ 77 H34 9.3889 5.1354 29.8539 H 1 PHE 0.0475
90
+ 78 H35 8.8110 7.0251 26.6942 H 1 PHE 0.0557
91
+ 79 H36 10.6799 3.6777 28.5719 H 1 PHE 0.0557
92
+ 80 H37 9.6483 6.2594 24.5132 H 1 PHE 0.0599
93
+ 81 H38 11.5149 2.9097 26.3908 H 1 PHE 0.0599
94
+ 82 H39 11.0109 4.2022 24.3473 H 1 PHE 0.0559
95
+ @<TRIPOS>BOND
96
+ 1 1 2 1
97
+ 2 2 3 1
98
+ 3 2 5 1
99
+ 4 3 4 2
100
+ 5 3 7 am
101
+ 6 5 6 1
102
+ 7 7 8 1
103
+ 8 8 9 1
104
+ 9 8 11 1
105
+ 10 9 10 2
106
+ 11 9 17 am
107
+ 12 11 12 1
108
+ 13 12 13 1
109
+ 14 12 14 2
110
+ 15 13 15 1
111
+ 16 14 16 1
112
+ 17 15 16 2
113
+ 18 17 18 1
114
+ 19 17 23 1
115
+ 20 18 19 1
116
+ 21 18 21 1
117
+ 22 19 20 2
118
+ 23 19 24 am
119
+ 24 21 22 1
120
+ 25 22 23 1
121
+ 26 24 25 1
122
+ 27 25 26 1
123
+ 28 25 28 1
124
+ 29 26 27 2
125
+ 30 26 33 am
126
+ 31 28 29 1
127
+ 32 29 30 1
128
+ 33 30 31 2
129
+ 34 30 32 am
130
+ 35 33 34 1
131
+ 36 34 35 1
132
+ 37 34 37 1
133
+ 38 35 36 2
134
+ 39 37 38 1
135
+ 40 38 39 ar
136
+ 41 38 40 ar
137
+ 42 39 41 ar
138
+ 43 40 42 ar
139
+ 44 41 43 ar
140
+ 45 42 43 ar
141
+ 46 1 44 1
142
+ 47 1 45 1
143
+ 48 1 46 1
144
+ 49 2 47 1
145
+ 50 5 48 1
146
+ 51 5 49 1
147
+ 52 6 50 1
148
+ 53 7 51 1
149
+ 54 8 52 1
150
+ 55 11 53 1
151
+ 56 11 54 1
152
+ 57 13 55 1
153
+ 58 14 56 1
154
+ 59 15 57 1
155
+ 60 18 58 1
156
+ 61 21 59 1
157
+ 62 21 60 1
158
+ 63 22 61 1
159
+ 64 22 62 1
160
+ 65 23 63 1
161
+ 66 23 64 1
162
+ 67 24 65 1
163
+ 68 25 66 1
164
+ 69 28 67 1
165
+ 70 28 68 1
166
+ 71 29 69 1
167
+ 72 29 70 1
168
+ 73 32 71 1
169
+ 74 32 72 1
170
+ 75 33 73 1
171
+ 76 34 74 1
172
+ 77 35 75 1
173
+ 78 37 76 1
174
+ 79 37 77 1
175
+ 80 39 78 1
176
+ 81 40 79 1
177
+ 82 41 80 1
178
+ 83 42 81 1
179
+ 84 43 82 1
180
+ @<TRIPOS>SUBSTRUCTURE
181
+ 1 SER 1
182
+
1kl5/1kl5_ligand.sdf ADDED
@@ -0,0 +1,170 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1kl5_ligand
2
+ -I-interpret-
3
+
4
+ 81 83 0 0 0 0 0 0 0 0999 V2000
5
+ 11.5330 0.3250 34.0670 N 0 3 0 0 0
6
+ 11.5370 1.8240 34.1380 C 0 0 0 0 0
7
+ 12.7320 2.4260 33.3920 C 0 0 0 0 0
8
+ 13.8220 2.5500 33.9280 O 0 0 0 0 0
9
+ 11.6100 2.3360 35.5780 C 0 0 0 0 0
10
+ 12.9430 2.1940 36.0450 O 0 0 0 0 0
11
+ 12.5810 2.7670 32.1270 N 0 0 0 0 0
12
+ 13.6590 3.4450 31.4150 C 0 0 0 0 0
13
+ 13.5460 4.9750 31.4110 C 0 0 0 0 0
14
+ 12.4530 5.5460 31.2940 O 0 0 0 0 0
15
+ 13.5930 2.9100 30.0040 C 0 0 0 0 0
16
+ 14.7960 3.2450 29.1830 C 0 0 0 0 0
17
+ 14.9630 4.4830 28.6020 N 0 0 0 0 0
18
+ 15.8710 2.4960 28.8330 C 0 0 0 0 0
19
+ 16.1070 4.4870 27.9450 C 0 0 0 0 0
20
+ 16.6820 3.3000 28.0720 N 0 0 0 0 0
21
+ 14.6790 5.6720 31.5000 N 0 0 0 0 0
22
+ 14.6570 7.1400 31.5420 C 0 0 0 0 0
23
+ 14.0300 7.8020 30.3250 C 0 0 0 0 0
24
+ 13.5740 8.9220 30.4820 O 0 0 0 0 0
25
+ 16.1210 7.5520 31.5070 C 0 0 0 0 0
26
+ 16.8870 6.3370 31.6880 C 0 0 0 0 0
27
+ 16.0530 5.1360 31.5340 C 0 0 0 0 0
28
+ 14.0150 7.2070 29.1430 N 0 0 0 0 0
29
+ 13.3190 7.8620 28.0330 C 0 0 0 0 0
30
+ 11.8200 8.0350 28.3270 C 0 0 0 0 0
31
+ 11.1940 8.9550 27.7750 O 0 0 0 0 0
32
+ 13.4280 7.0220 26.7540 C 0 0 0 0 0
33
+ 12.9670 7.7140 25.4960 C 0 0 0 0 0
34
+ 13.3060 6.8750 24.2520 C 0 0 0 0 0
35
+ 12.6210 6.8810 23.2180 O 0 0 0 0 0
36
+ 14.3380 6.1310 24.3830 N 0 0 0 0 0
37
+ 11.2610 7.1800 29.1940 N 0 0 0 0 0
38
+ 9.8290 7.2140 29.5000 C 0 0 0 0 0
39
+ 9.5290 7.4700 30.9770 C 0 0 0 0 0
40
+ 8.4290 7.1090 31.3880 O 0 0 0 0 0
41
+ 9.1770 5.8920 29.0840 C 0 0 0 0 0
42
+ 9.6880 5.3960 27.7690 C 0 0 0 0 0
43
+ 9.4040 6.1200 26.6290 C 0 0 0 0 0
44
+ 10.4510 4.2450 27.6770 C 0 0 0 0 0
45
+ 9.8760 5.6900 25.4070 C 0 0 0 0 0
46
+ 10.9220 3.8150 26.4540 C 0 0 0 0 0
47
+ 10.6400 4.5350 25.3100 C 0 0 0 0 0
48
+ 11.4835 0.0322 33.0912 H 0 0 0 0 0
49
+ 12.3885 -0.0364 34.4888 H 0 0 0 0 0
50
+ 10.7242 -0.0360 34.5730 H 0 0 0 0 0
51
+ 10.5993 2.1323 33.6756 H 0 0 0 0 0
52
+ 10.9332 1.7610 36.2100 H 0 0 0 0 0
53
+ 11.3153 3.3848 35.6133 H 0 0 0 0 0
54
+ 12.9999 2.5127 36.9488 H 0 0 0 0 0
55
+ 11.7074 2.5560 31.6446 H 0 0 0 0 0
56
+ 14.6084 3.2472 31.9126 H 0 0 0 0 0
57
+ 12.7290 3.3660 29.5207 H 0 0 0 0 0
58
+ 13.5320 1.8236 30.0679 H 0 0 0 0 0
59
+ 16.0553 1.4564 29.1038 H 0 0 0 0 0
60
+ 16.5137 5.3308 27.3875 H 0 0 0 0 0
61
+ 14.0779 7.4406 32.4151 H 0 0 0 0 0
62
+ 16.3439 8.2773 32.2896 H 0 0 0 0 0
63
+ 16.3703 8.0367 30.5631 H 0 0 0 0 0
64
+ 17.2996 6.3399 32.6969 H 0 0 0 0 0
65
+ 17.6694 6.3097 30.9296 H 0 0 0 0 0
66
+ 16.3015 4.5672 30.6380 H 0 0 0 0 0
67
+ 16.2014 4.4184 32.3409 H 0 0 0 0 0
68
+ 14.4794 6.3090 29.0075 H 0 0 0 0 0
69
+ 13.7923 8.8356 27.9058 H 0 0 0 0 0
70
+ 12.7820 6.1548 26.8910 H 0 0 0 0 0
71
+ 14.4847 6.7921 26.6176 H 0 0 0 0 0
72
+ 13.4743 8.6757 25.4190 H 0 0 0 0 0
73
+ 11.8863 7.8470 25.5451 H 0 0 0 0 0
74
+ 14.6226 5.5150 23.6215 H 0 0 0 0 0
75
+ 14.8765 6.1537 25.2490 H 0 0 0 0 0
76
+ 11.8495 6.4855 29.6541 H 0 0 0 0 0
77
+ 9.4155 8.0497 28.9355 H 0 0 0 0 0
78
+ 10.2554 7.9493 31.6332 H 0 0 0 0 0
79
+ 8.1042 6.0595 28.9884 H 0 0 0 0 0
80
+ 9.4133 5.1452 29.8420 H 0 0 0 0 0
81
+ 8.8077 7.0301 26.6945 H 0 0 0 0 0
82
+ 10.6812 3.6746 28.5769 H 0 0 0 0 0
83
+ 9.6470 6.2626 24.5082 H 0 0 0 0 0
84
+ 11.5182 2.9047 26.3904 H 0 0 0 0 0
85
+ 11.0129 4.2004 24.3420 H 0 0 0 0 0
86
+ 1 2 1 0 0 0
87
+ 2 3 1 0 0 0
88
+ 2 5 1 0 0 0
89
+ 3 4 2 0 0 0
90
+ 3 7 1 0 0 0
91
+ 5 6 1 0 0 0
92
+ 7 8 1 0 0 0
93
+ 8 9 1 0 0 0
94
+ 8 11 1 0 0 0
95
+ 9 10 2 0 0 0
96
+ 9 17 1 0 0 0
97
+ 11 12 1 0 0 0
98
+ 12 13 4 0 0 0
99
+ 12 14 4 0 0 0
100
+ 13 15 4 0 0 0
101
+ 14 16 4 0 0 0
102
+ 15 16 4 0 0 0
103
+ 17 18 1 0 0 0
104
+ 17 23 1 0 0 0
105
+ 18 19 1 0 0 0
106
+ 18 21 1 0 0 0
107
+ 19 20 2 0 0 0
108
+ 19 24 1 0 0 0
109
+ 21 22 1 0 0 0
110
+ 22 23 1 0 0 0
111
+ 24 25 1 0 0 0
112
+ 25 26 1 0 0 0
113
+ 25 28 1 0 0 0
114
+ 26 27 2 0 0 0
115
+ 26 33 1 0 0 0
116
+ 28 29 1 0 0 0
117
+ 29 30 1 0 0 0
118
+ 30 31 2 0 0 0
119
+ 30 32 1 0 0 0
120
+ 33 34 1 0 0 0
121
+ 34 35 1 0 0 0
122
+ 34 37 1 0 0 0
123
+ 35 36 2 0 0 0
124
+ 37 38 1 0 0 0
125
+ 38 39 4 0 0 0
126
+ 38 40 4 0 0 0
127
+ 39 41 4 0 0 0
128
+ 40 42 4 0 0 0
129
+ 41 43 4 0 0 0
130
+ 42 43 4 0 0 0
131
+ 1 44 1 0 0 0
132
+ 1 45 1 0 0 0
133
+ 1 46 1 0 0 0
134
+ 2 47 1 0 0 0
135
+ 5 48 1 0 0 0
136
+ 5 49 1 0 0 0
137
+ 6 50 1 0 0 0
138
+ 7 51 1 0 0 0
139
+ 8 52 1 0 0 0
140
+ 11 53 1 0 0 0
141
+ 11 54 1 0 0 0
142
+ 14 55 1 0 0 0
143
+ 15 56 1 0 0 0
144
+ 18 57 1 0 0 0
145
+ 21 58 1 0 0 0
146
+ 21 59 1 0 0 0
147
+ 22 60 1 0 0 0
148
+ 22 61 1 0 0 0
149
+ 23 62 1 0 0 0
150
+ 23 63 1 0 0 0
151
+ 24 64 1 0 0 0
152
+ 25 65 1 0 0 0
153
+ 28 66 1 0 0 0
154
+ 28 67 1 0 0 0
155
+ 29 68 1 0 0 0
156
+ 29 69 1 0 0 0
157
+ 32 70 1 0 0 0
158
+ 32 71 1 0 0 0
159
+ 33 72 1 0 0 0
160
+ 34 73 1 0 0 0
161
+ 35 74 1 0 0 0
162
+ 37 75 1 0 0 0
163
+ 37 76 1 0 0 0
164
+ 39 77 1 0 0 0
165
+ 40 78 1 0 0 0
166
+ 41 79 1 0 0 0
167
+ 42 80 1 0 0 0
168
+ 43 81 1 0 0 0
169
+ M END
170
+ $$$$
1kl5/1kl5_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1kl5/1kl5_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1njs/1njs_ligand.mol2 ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1njs_ligand
7
+ 62 63 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O4 72.8400 19.0450 38.0060 O.co2 1 KEU -0.5690
14
+ 2 C21 74.1420 19.1610 37.8330 C.2 1 KEU 0.0350
15
+ 3 O5 74.9970 18.3170 38.1130 O.co2 1 KEU -0.5690
16
+ 4 C20 74.4610 20.4780 37.2500 C.3 1 KEU 0.0038
17
+ 5 C19 75.9560 20.7030 37.0350 C.3 1 KEU -0.0064
18
+ 6 C17 76.2790 22.0330 36.4470 C.3 1 KEU 0.0953
19
+ 7 N 75.5580 22.0070 35.1200 N.am 1 KEU -0.2716
20
+ 8 C 74.6150 22.9670 34.7900 C.2 1 KEU 0.2016
21
+ 9 O 74.3110 23.8530 35.5570 O.2 1 KEU -0.3877
22
+ 10 C14 74.0250 22.9100 33.4760 C.ar 1 KEU 0.0428
23
+ 11 C13 73.0940 24.0280 33.1320 C.ar 1 KEU -0.0485
24
+ 12 C12 72.5060 24.0940 31.8190 C.ar 1 KEU -0.0540
25
+ 13 C11 72.8640 22.9760 30.8200 C.ar 1 KEU -0.0298
26
+ 14 C16 73.7620 21.8770 31.2140 C.ar 1 KEU -0.0540
27
+ 15 C15 74.3460 21.8270 32.5030 C.ar 1 KEU -0.0485
28
+ 16 C10 72.3640 22.9160 29.2740 C.3 1 KEU 0.0577
29
+ 17 C1 73.4310 22.2360 28.3980 C.3 1 KEU -0.0338
30
+ 18 C2 74.4790 23.5450 28.1090 C.3 1 KEU -0.0495
31
+ 19 C3 75.2560 23.5310 26.7410 C.3 1 KEU -0.0384
32
+ 20 C4 76.5150 24.2100 27.1830 C.2 1 KEU 0.0164
33
+ 21 C9 76.4070 25.5120 26.8780 C.2 1 KEU 0.1866
34
+ 22 O1 75.4060 26.2830 26.2700 O.2 1 KEU -0.4271
35
+ 23 N3 77.5190 26.6430 27.1670 N.am 1 KEU -0.1876
36
+ 24 C8 78.6530 26.2130 27.7690 C.2 1 KEU 0.2356
37
+ 25 N2 79.6460 27.0650 28.0610 N.pl3 1 KEU -0.2801
38
+ 26 N1 78.7960 24.9900 28.0380 N.2 1 KEU -0.2805
39
+ 27 C7 77.8090 23.9140 27.8210 C.2 1 KEU 0.0603
40
+ 28 N8 78.1340 22.6330 28.2050 N.pl3 1 KEU -0.3328
41
+ 29 C5 70.9590 22.3460 28.8430 C.3 1 KEU 0.2766
42
+ 30 OA2 70.4950 22.7470 27.8530 O.3 1 KEU -0.3562
43
+ 31 OA1 70.0730 23.1390 29.9110 O.3 1 KEU -0.3562
44
+ 32 C6 70.5640 20.9330 29.3290 C.3 1 KEU 0.4464
45
+ 33 F2 70.6650 20.6050 30.6730 F 1 KEU -0.1653
46
+ 34 F1 71.5150 20.2140 28.7430 F 1 KEU -0.1653
47
+ 35 F 69.3330 20.6340 28.8810 F 1 KEU -0.1653
48
+ 36 C18 77.8240 22.3670 36.2490 C.2 1 KEU 0.0601
49
+ 37 O3 78.4540 22.7900 37.2050 O.co2 1 KEU -0.5666
50
+ 38 O2 78.4420 22.1830 35.0300 O.co2 1 KEU -0.5666
51
+ 39 H1 74.0853 21.2589 37.9275 H 1 KEU 0.0432
52
+ 40 H2 73.9532 20.5606 36.2778 H 1 KEU 0.0432
53
+ 41 H3 76.3315 19.9224 36.3571 H 1 KEU 0.0323
54
+ 42 H4 76.4638 20.6197 38.0072 H 1 KEU 0.0323
55
+ 43 H5 75.8540 22.8177 37.0902 H 1 KEU 0.0726
56
+ 44 H6 75.7659 21.2806 34.4649 H 1 KEU 0.1866
57
+ 45 H7 72.8619 24.7877 33.8696 H 1 KEU 0.0652
58
+ 46 H8 71.8361 24.9004 31.5433 H 1 KEU 0.0570
59
+ 47 H9 73.9805 21.0895 30.5019 H 1 KEU 0.0570
60
+ 48 H10 75.0130 21.0176 32.7768 H 1 KEU 0.0652
61
+ 49 H11 72.3300 23.9727 28.9703 H 1 KEU 0.0527
62
+ 50 H12 73.0008 21.8467 27.4634 H 1 KEU 0.0294
63
+ 51 H13 73.9382 21.4213 28.9355 H 1 KEU 0.0294
64
+ 52 H14 75.2250 23.5611 28.9172 H 1 KEU 0.0276
65
+ 53 H15 73.8802 24.4671 28.1442 H 1 KEU 0.0276
66
+ 54 H16 74.7304 24.1024 25.9617 H 1 KEU 0.0305
67
+ 55 H17 75.4426 22.5079 26.3826 H 1 KEU 0.0305
68
+ 56 H18 77.3800 27.6013 26.9175 H 1 KEU 0.2521
69
+ 57 H19 80.5019 26.7208 28.5191 H 1 KEU 0.1900
70
+ 58 H20 79.5530 28.0638 27.8272 H 1 KEU 0.1900
71
+ 59 H21 79.0435 22.4438 28.6499 H 1 KEU 0.1753
72
+ 60 H22 77.4677 21.8635 28.0475 H 1 KEU 0.1753
73
+ 61 H23 70.5989 23.6906 27.8153 H 1 KEU 0.2132
74
+ 62 H24 70.1861 24.0735 29.7832 H 1 KEU 0.2132
75
+ @<TRIPOS>BOND
76
+ 1 1 2 ar
77
+ 2 2 3 ar
78
+ 3 2 4 1
79
+ 4 4 5 1
80
+ 5 5 6 1
81
+ 6 6 7 1
82
+ 7 6 36 1
83
+ 8 7 8 am
84
+ 9 8 9 2
85
+ 10 8 10 1
86
+ 11 10 11 ar
87
+ 12 10 15 ar
88
+ 13 11 12 ar
89
+ 14 12 13 ar
90
+ 15 13 14 ar
91
+ 16 13 16 1
92
+ 17 14 15 ar
93
+ 18 16 17 1
94
+ 19 16 29 1
95
+ 20 17 18 1
96
+ 21 18 19 1
97
+ 22 19 20 1
98
+ 23 20 21 1
99
+ 24 20 27 2
100
+ 25 21 22 2
101
+ 26 21 23 am
102
+ 27 23 24 am
103
+ 28 24 25 1
104
+ 29 24 26 2
105
+ 30 26 27 1
106
+ 31 27 28 1
107
+ 32 29 30 1
108
+ 33 29 31 1
109
+ 34 29 32 1
110
+ 35 32 33 1
111
+ 36 32 34 1
112
+ 37 32 35 1
113
+ 38 36 37 ar
114
+ 39 36 38 ar
115
+ 40 4 39 1
116
+ 41 4 40 1
117
+ 42 5 41 1
118
+ 43 5 42 1
119
+ 44 6 43 1
120
+ 45 7 44 1
121
+ 46 11 45 1
122
+ 47 12 46 1
123
+ 48 14 47 1
124
+ 49 15 48 1
125
+ 50 16 49 1
126
+ 51 17 50 1
127
+ 52 17 51 1
128
+ 53 18 52 1
129
+ 54 18 53 1
130
+ 55 19 54 1
131
+ 56 19 55 1
132
+ 57 23 56 1
133
+ 58 25 57 1
134
+ 59 25 58 1
135
+ 60 28 59 1
136
+ 61 28 60 1
137
+ 62 30 61 1
138
+ 63 31 62 1
139
+ @<TRIPOS>SUBSTRUCTURE
140
+ 1 KEU 1
141
+
1njs/1njs_ligand.sdf ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1njs_ligand
2
+ -I-interpret-
3
+
4
+ 64 65 0 0 0 0 0 0 0 0999 V2000
5
+ 72.8400 19.0450 38.0060 O 0 0 0 0 0
6
+ 74.1420 19.1610 37.8330 C 0 0 0 0 0
7
+ 74.9970 18.3170 38.1130 O 0 0 0 0 0
8
+ 74.4610 20.4780 37.2500 C 0 0 0 0 0
9
+ 75.9560 20.7030 37.0350 C 0 0 0 0 0
10
+ 76.2790 22.0330 36.4470 C 0 0 0 0 0
11
+ 75.5580 22.0070 35.1200 N 0 0 0 0 0
12
+ 74.6150 22.9670 34.7900 C 0 0 0 0 0
13
+ 74.3110 23.8530 35.5570 O 0 0 0 0 0
14
+ 74.0250 22.9100 33.4760 C 0 0 0 0 0
15
+ 73.0940 24.0280 33.1320 C 0 0 0 0 0
16
+ 72.5060 24.0940 31.8190 C 0 0 0 0 0
17
+ 72.8640 22.9760 30.8200 C 0 0 0 0 0
18
+ 73.7620 21.8770 31.2140 C 0 0 0 0 0
19
+ 74.3460 21.8270 32.5030 C 0 0 0 0 0
20
+ 72.3640 22.9160 29.2740 C 0 0 0 0 0
21
+ 73.4310 22.2360 28.3980 C 0 0 0 0 0
22
+ 74.4790 23.5450 28.1090 C 0 0 0 0 0
23
+ 75.2560 23.5310 26.7410 C 0 0 0 0 0
24
+ 76.5150 24.2100 27.1830 C 0 0 0 0 0
25
+ 76.4070 25.5120 26.8780 C 0 0 0 0 0
26
+ 75.4060 26.2830 26.2700 O 0 0 0 0 0
27
+ 77.5190 26.6430 27.1670 N 0 0 0 0 0
28
+ 78.6530 26.2130 27.7690 C 0 0 0 0 0
29
+ 79.6460 27.0650 28.0610 N 0 0 0 0 0
30
+ 78.7960 24.9900 28.0380 N 0 0 0 0 0
31
+ 77.8090 23.9140 27.8210 C 0 0 0 0 0
32
+ 78.1340 22.6330 28.2050 N 0 0 0 0 0
33
+ 70.9590 22.3460 28.8430 C 0 0 0 0 0
34
+ 70.4950 22.7470 27.8530 O 0 0 0 0 0
35
+ 70.0730 23.1390 29.9110 O 0 0 0 0 0
36
+ 70.5640 20.9330 29.3290 C 0 0 0 0 0
37
+ 70.6650 20.6050 30.6730 F 0 0 0 0 0
38
+ 71.5150 20.2140 28.7430 F 0 0 0 0 0
39
+ 69.3330 20.6340 28.8810 F 0 0 0 0 0
40
+ 77.8240 22.3670 36.2490 C 0 0 0 0 0
41
+ 78.4540 22.7900 37.2050 O 0 0 0 0 0
42
+ 78.4420 22.1830 35.0300 O 0 0 0 0 0
43
+ 72.4056 19.8462 37.7044 H 0 0 0 0 0
44
+ 74.1124 21.2386 37.9486 H 0 0 0 0 0
45
+ 73.9782 20.5299 36.2741 H 0 0 0 0 0
46
+ 76.3042 19.9427 36.3358 H 0 0 0 0 0
47
+ 76.4386 20.6507 38.0110 H 0 0 0 0 0
48
+ 75.9685 22.8220 37.1320 H 0 0 0 0 0
49
+ 75.7701 21.2661 34.4518 H 0 0 0 0 0
50
+ 72.8606 24.7919 33.8737 H 0 0 0 0 0
51
+ 71.8324 24.9049 31.5418 H 0 0 0 0 0
52
+ 73.9817 21.0851 30.4979 H 0 0 0 0 0
53
+ 75.0167 21.0131 32.7783 H 0 0 0 0 0
54
+ 72.2113 23.9847 29.1232 H 0 0 0 0 0
55
+ 73.0356 21.7745 27.4931 H 0 0 0 0 0
56
+ 73.9108 21.3773 28.8676 H 0 0 0 0 0
57
+ 75.2391 23.5018 28.8890 H 0 0 0 0 0
58
+ 73.8519 24.4364 28.0916 H 0 0 0 0 0
59
+ 74.7385 24.0141 25.9122 H 0 0 0 0 0
60
+ 75.3952 22.5439 26.3002 H 0 0 0 0 0
61
+ 77.3772 27.6205 26.9125 H 0 0 0 0 0
62
+ 80.5025 26.7206 28.4949 H 0 0 0 0 0
63
+ 79.5451 28.0577 27.8493 H 0 0 0 0 0
64
+ 77.4742 21.8709 28.0490 H 0 0 0 0 0
65
+ 79.0347 22.4457 28.6456 H 0 0 0 0 0
66
+ 69.6458 22.3245 27.7048 H 0 0 0 0 0
67
+ 69.1488 22.9071 29.7937 H 0 0 0 0 0
68
+ 77.8037 21.8474 34.3963 H 0 0 0 0 0
69
+ 1 2 1 0 0 0
70
+ 2 3 2 0 0 0
71
+ 2 4 1 0 0 0
72
+ 4 5 1 0 0 0
73
+ 5 6 1 0 0 0
74
+ 6 7 1 0 0 0
75
+ 6 36 1 0 0 0
76
+ 7 8 1 0 0 0
77
+ 8 9 2 0 0 0
78
+ 8 10 1 0 0 0
79
+ 10 11 4 0 0 0
80
+ 10 15 4 0 0 0
81
+ 11 12 4 0 0 0
82
+ 12 13 4 0 0 0
83
+ 13 14 4 0 0 0
84
+ 13 16 1 0 0 0
85
+ 14 15 4 0 0 0
86
+ 16 17 1 0 0 0
87
+ 16 29 1 0 0 0
88
+ 17 18 1 0 0 0
89
+ 18 19 1 0 0 0
90
+ 19 20 1 0 0 0
91
+ 20 21 1 0 0 0
92
+ 20 27 2 0 0 0
93
+ 21 22 2 0 0 0
94
+ 21 23 1 0 0 0
95
+ 23 24 1 0 0 0
96
+ 24 25 1 0 0 0
97
+ 24 26 2 0 0 0
98
+ 26 27 1 0 0 0
99
+ 27 28 1 0 0 0
100
+ 29 30 1 0 0 0
101
+ 29 31 1 0 0 0
102
+ 29 32 1 0 0 0
103
+ 32 33 1 0 0 0
104
+ 32 34 1 0 0 0
105
+ 32 35 1 0 0 0
106
+ 36 37 2 0 0 0
107
+ 36 38 1 0 0 0
108
+ 1 39 1 0 0 0
109
+ 4 40 1 0 0 0
110
+ 4 41 1 0 0 0
111
+ 5 42 1 0 0 0
112
+ 5 43 1 0 0 0
113
+ 6 44 1 0 0 0
114
+ 7 45 1 0 0 0
115
+ 11 46 1 0 0 0
116
+ 12 47 1 0 0 0
117
+ 14 48 1 0 0 0
118
+ 15 49 1 0 0 0
119
+ 16 50 1 0 0 0
120
+ 17 51 1 0 0 0
121
+ 17 52 1 0 0 0
122
+ 18 53 1 0 0 0
123
+ 18 54 1 0 0 0
124
+ 19 55 1 0 0 0
125
+ 19 56 1 0 0 0
126
+ 23 57 1 0 0 0
127
+ 25 58 1 0 0 0
128
+ 25 59 1 0 0 0
129
+ 28 60 1 0 0 0
130
+ 28 61 1 0 0 0
131
+ 30 62 1 0 0 0
132
+ 31 63 1 0 0 0
133
+ 38 64 1 0 0 0
134
+ M END
135
+ $$$$
1njs/1njs_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1njs/1njs_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1nz7/1nz7_ligand.mol2 ADDED
@@ -0,0 +1,185 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1nz7_ligand
7
+ 84 85 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O6 35.7960 30.0420 23.4430 O.co2 1 901 -0.5453
14
+ 2 C24 34.8560 29.2950 23.7270 C.2 1 901 0.1551
15
+ 3 O7 33.9830 29.6860 24.4570 O.co2 1 901 -0.5453
16
+ 4 C8 34.7810 27.8570 23.1240 C.2 1 901 0.2956
17
+ 5 O5 35.0950 26.9380 23.9000 O.2 1 901 -0.3430
18
+ 6 N4 34.3740 27.6280 21.7530 N.am 1 901 -0.1658
19
+ 7 C26 34.3520 26.3200 21.1990 C.ar 1 901 0.1045
20
+ 8 C27 33.1090 25.9260 20.5740 C.ar 1 901 -0.0322
21
+ 9 C28 32.9290 24.6680 19.9780 C.ar 1 901 -0.0712
22
+ 10 C29 33.9690 23.7240 19.9810 C.ar 1 901 -0.0723
23
+ 11 C30 35.2050 24.0410 20.5750 C.ar 1 901 -0.0596
24
+ 12 C25 35.4480 25.3150 21.2040 C.ar 1 901 0.0353
25
+ 13 C31 36.8440 25.4580 21.7700 C.2 1 901 0.0559
26
+ 14 O9 37.6800 24.5540 21.7180 O.co2 1 901 -0.5652
27
+ 15 O10 37.2040 26.4580 22.3010 O.co2 1 901 -0.5652
28
+ 16 C2 33.8780 28.7270 20.9920 C.ar 1 901 0.0903
29
+ 17 C3 32.5840 29.2390 21.3870 C.ar 1 901 -0.0470
30
+ 18 C4 31.9140 30.3380 20.7780 C.ar 1 901 -0.0776
31
+ 19 C5 32.5260 31.0410 19.7040 C.ar 1 901 -0.0579
32
+ 20 C6 33.8780 30.4990 19.3010 C.ar 1 901 -0.0686
33
+ 21 C1 34.5700 29.3730 19.9080 C.ar 1 901 -0.0208
34
+ 22 C32 35.9420 28.8750 19.4460 C.3 1 901 -0.0259
35
+ 23 C33 37.0400 29.9520 19.3760 C.3 1 901 -0.0572
36
+ 24 C7 31.9740 32.2570 18.7980 C.3 1 901 0.0139
37
+ 25 C9 31.1950 31.4670 17.6480 C.3 1 901 0.1385
38
+ 26 N1 31.2010 32.2800 16.4480 N.am 1 901 -0.2643
39
+ 27 C10 31.1170 33.3250 15.6150 C.2 1 901 0.1752
40
+ 28 O4 31.5570 32.9620 14.4230 O.2 1 901 -0.3972
41
+ 29 C23 30.8810 34.7290 15.9670 C.3 1 901 0.0258
42
+ 30 C11 29.9780 30.5910 17.9600 C.2 1 901 0.2035
43
+ 31 O8 30.3820 29.4080 17.8860 O.2 1 901 -0.3944
44
+ 32 N2 28.7940 31.0600 18.1140 N.am 1 901 -0.2849
45
+ 33 C12 27.6640 30.2030 18.2510 C.3 1 901 0.0311
46
+ 34 C13 26.7540 30.7360 19.3630 C.3 1 901 -0.0307
47
+ 35 C15 27.4040 30.6850 20.7750 C.3 1 901 -0.0342
48
+ 36 C14 26.4990 31.2100 21.9140 C.3 1 901 0.0374
49
+ 37 C16 25.3580 30.2310 22.2820 C.2 1 901 0.1777
50
+ 38 O1 25.3270 29.0480 22.6160 O.2 1 901 -0.3970
51
+ 39 N3 24.2710 31.0360 22.1280 N.am 1 901 -0.2714
52
+ 40 C17 22.8930 30.5330 22.2650 C.3 1 901 0.0950
53
+ 41 C22 22.6240 29.4330 21.2090 C.2 1 901 0.0601
54
+ 42 O2 22.1050 28.3740 21.5520 O.co2 1 901 -0.5666
55
+ 43 O3 22.9420 29.6080 20.0560 O.co2 1 901 -0.5666
56
+ 44 C18 21.9070 31.7010 22.0810 C.3 1 901 -0.0089
57
+ 45 C34 21.9880 32.7600 23.1930 C.3 1 901 -0.0030
58
+ 46 S1 21.0650 32.2890 24.6740 S.3 1 901 -0.1639
59
+ 47 C35 19.6410 31.7210 25.0580 C.3 1 901 -0.0181
60
+ 48 H1 32.2843 26.6294 20.5654 H 1 901 0.0527
61
+ 49 H2 31.9811 24.4234 19.5124 H 1 901 0.0601
62
+ 50 H3 33.8198 22.7515 19.5259 H 1 901 0.0505
63
+ 51 H4 35.9994 23.3036 20.5589 H 1 901 0.0614
64
+ 52 H5 32.0841 28.7464 22.2131 H 1 901 0.0488
65
+ 53 H6 30.9354 30.6394 21.1338 H 1 901 0.0468
66
+ 54 H7 34.3805 30.9977 18.4802 H 1 901 0.0462
67
+ 55 H8 35.8263 28.4411 18.4418 H 1 901 0.0399
68
+ 56 H9 36.2746 28.0948 20.1465 H 1 901 0.0399
69
+ 57 H10 37.9808 29.4948 19.0357 H 1 901 0.0249
70
+ 58 H11 37.1860 30.3922 20.3735 H 1 901 0.0249
71
+ 59 H12 36.7377 30.7384 18.6688 H 1 901 0.0249
72
+ 60 H13 32.7982 32.8576 18.3858 H 1 901 0.0449
73
+ 61 H14 31.2957 32.9081 19.3689 H 1 901 0.0449
74
+ 62 H15 31.9209 30.6811 17.3925 H 1 901 0.0821
75
+ 63 H16 31.4179 31.5678 15.7804 H 1 901 0.1884
76
+ 64 H17 30.8678 35.3392 15.0519 H 1 901 0.0467
77
+ 65 H18 31.6846 35.0807 16.6307 H 1 901 0.0467
78
+ 66 H19 29.9135 34.8202 16.4824 H 1 901 0.0467
79
+ 67 H20 28.6609 32.0508 18.1385 H 1 901 0.1851
80
+ 68 H21 28.0018 29.1882 18.5079 H 1 901 0.0520
81
+ 69 H22 27.1072 30.1751 17.3028 H 1 901 0.0520
82
+ 70 H23 25.8353 30.1314 19.3807 H 1 901 0.0286
83
+ 71 H24 26.5005 31.7816 19.1341 H 1 901 0.0286
84
+ 72 H25 28.3196 31.2943 20.7545 H 1 901 0.0290
85
+ 73 H26 27.6642 29.6394 20.9965 H 1 901 0.0290
86
+ 74 H27 26.0530 32.1638 21.5956 H 1 901 0.0502
87
+ 75 H28 27.1200 31.3755 22.8067 H 1 901 0.0502
88
+ 76 H29 24.4128 32.0026 21.9144 H 1 901 0.1875
89
+ 77 H30 22.7620 30.1048 23.2697 H 1 901 0.0726
90
+ 78 H31 20.8854 31.2935 22.0635 H 1 901 0.0313
91
+ 79 H32 22.1234 32.1899 21.1197 H 1 901 0.0313
92
+ 80 H33 21.5780 33.7057 22.8089 H 1 901 0.0378
93
+ 81 H34 23.0438 32.9025 23.4669 H 1 901 0.0378
94
+ 82 H35 19.5748 31.6050 26.1499 H 1 901 0.0340
95
+ 83 H36 19.4940 30.7433 24.5758 H 1 901 0.0340
96
+ 84 H37 18.8631 32.4194 24.7157 H 1 901 0.0340
97
+ @<TRIPOS>BOND
98
+ 1 1 2 ar
99
+ 2 2 3 ar
100
+ 3 2 4 1
101
+ 4 4 5 2
102
+ 5 4 6 am
103
+ 6 6 7 1
104
+ 7 6 16 1
105
+ 8 7 8 ar
106
+ 9 7 12 ar
107
+ 10 8 9 ar
108
+ 11 9 10 ar
109
+ 12 10 11 ar
110
+ 13 11 12 ar
111
+ 14 12 13 1
112
+ 15 13 14 ar
113
+ 16 13 15 ar
114
+ 17 16 17 ar
115
+ 18 16 21 ar
116
+ 19 17 18 ar
117
+ 20 18 19 ar
118
+ 21 19 20 ar
119
+ 22 19 24 1
120
+ 23 20 21 ar
121
+ 24 21 22 1
122
+ 25 22 23 1
123
+ 26 24 25 1
124
+ 27 25 26 1
125
+ 28 25 30 1
126
+ 29 26 27 am
127
+ 30 27 28 2
128
+ 31 27 29 1
129
+ 32 30 31 2
130
+ 33 30 32 am
131
+ 34 32 33 1
132
+ 35 33 34 1
133
+ 36 34 35 1
134
+ 37 35 36 1
135
+ 38 36 37 1
136
+ 39 37 38 2
137
+ 40 37 39 am
138
+ 41 39 40 1
139
+ 42 40 41 1
140
+ 43 40 44 1
141
+ 44 41 42 ar
142
+ 45 41 43 ar
143
+ 46 44 45 1
144
+ 47 45 46 1
145
+ 48 46 47 1
146
+ 49 8 48 1
147
+ 50 9 49 1
148
+ 51 10 50 1
149
+ 52 11 51 1
150
+ 53 17 52 1
151
+ 54 18 53 1
152
+ 55 20 54 1
153
+ 56 22 55 1
154
+ 57 22 56 1
155
+ 58 23 57 1
156
+ 59 23 58 1
157
+ 60 23 59 1
158
+ 61 24 60 1
159
+ 62 24 61 1
160
+ 63 25 62 1
161
+ 64 26 63 1
162
+ 65 29 64 1
163
+ 66 29 65 1
164
+ 67 29 66 1
165
+ 68 32 67 1
166
+ 69 33 68 1
167
+ 70 33 69 1
168
+ 71 34 70 1
169
+ 72 34 71 1
170
+ 73 35 72 1
171
+ 74 35 73 1
172
+ 75 36 74 1
173
+ 76 36 75 1
174
+ 77 39 76 1
175
+ 78 40 77 1
176
+ 79 44 78 1
177
+ 80 44 79 1
178
+ 81 45 80 1
179
+ 82 45 81 1
180
+ 83 47 82 1
181
+ 84 47 83 1
182
+ 85 47 84 1
183
+ @<TRIPOS>SUBSTRUCTURE
184
+ 1 901 1
185
+
1nz7/1nz7_ligand.sdf ADDED
@@ -0,0 +1,181 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1nz7_ligand
2
+ -I-interpret-
3
+
4
+ 87 88 0 0 0 0 0 0 0 0999 V2000
5
+ 35.7960 30.0420 23.4430 O 0 0 0 0 0
6
+ 34.8560 29.2950 23.7270 C 0 0 0 0 0
7
+ 33.9830 29.6860 24.4570 O 0 0 0 0 0
8
+ 34.7810 27.8570 23.1240 C 0 0 0 0 0
9
+ 35.0950 26.9380 23.9000 O 0 0 0 0 0
10
+ 34.3740 27.6280 21.7530 N 0 0 0 0 0
11
+ 34.3520 26.3200 21.1990 C 0 0 0 0 0
12
+ 33.1090 25.9260 20.5740 C 0 0 0 0 0
13
+ 32.9290 24.6680 19.9780 C 0 0 0 0 0
14
+ 33.9690 23.7240 19.9810 C 0 0 0 0 0
15
+ 35.2050 24.0410 20.5750 C 0 0 0 0 0
16
+ 35.4480 25.3150 21.2040 C 0 0 0 0 0
17
+ 36.8440 25.4580 21.7700 C 0 0 0 0 0
18
+ 37.6800 24.5540 21.7180 O 0 0 0 0 0
19
+ 37.2040 26.4580 22.3010 O 0 0 0 0 0
20
+ 33.8780 28.7270 20.9920 C 0 0 0 0 0
21
+ 32.5840 29.2390 21.3870 C 0 0 0 0 0
22
+ 31.9140 30.3380 20.7780 C 0 0 0 0 0
23
+ 32.5260 31.0410 19.7040 C 0 0 0 0 0
24
+ 33.8780 30.4990 19.3010 C 0 0 0 0 0
25
+ 34.5700 29.3730 19.9080 C 0 0 0 0 0
26
+ 35.9420 28.8750 19.4460 C 0 0 0 0 0
27
+ 37.0400 29.9520 19.3760 C 0 0 0 0 0
28
+ 31.9740 32.2570 18.7980 C 0 0 0 0 0
29
+ 31.1950 31.4670 17.6480 C 0 0 0 0 0
30
+ 31.2010 32.2800 16.4480 N 0 0 0 0 0
31
+ 31.1170 33.3250 15.6150 C 0 0 0 0 0
32
+ 31.5570 32.9620 14.4230 O 0 0 0 0 0
33
+ 30.8810 34.7290 15.9670 C 0 0 0 0 0
34
+ 29.9780 30.5910 17.9600 C 0 0 0 0 0
35
+ 30.3820 29.4080 17.8860 O 0 0 0 0 0
36
+ 28.7940 31.0600 18.1140 N 0 0 0 0 0
37
+ 27.6640 30.2030 18.2510 C 0 0 0 0 0
38
+ 26.7540 30.7360 19.3630 C 0 0 0 0 0
39
+ 27.4040 30.6850 20.7750 C 0 0 0 0 0
40
+ 26.4990 31.2100 21.9140 C 0 0 0 0 0
41
+ 25.3580 30.2310 22.2820 C 0 0 0 0 0
42
+ 25.3270 29.0480 22.6160 O 0 0 0 0 0
43
+ 24.2710 31.0360 22.1280 N 0 0 0 0 0
44
+ 22.8930 30.5330 22.2650 C 0 0 0 0 0
45
+ 22.6240 29.4330 21.2090 C 0 0 0 0 0
46
+ 22.1050 28.3740 21.5520 O 0 0 0 0 0
47
+ 22.9420 29.6080 20.0560 O 0 0 0 0 0
48
+ 21.9070 31.7010 22.0810 C 0 0 0 0 0
49
+ 21.9880 32.7600 23.1930 C 0 0 0 0 0
50
+ 21.0650 32.2890 24.6740 S 0 0 0 0 0
51
+ 19.6410 31.7210 25.0580 C 0 0 0 0 0
52
+ 36.4016 29.5834 22.8561 H 0 0 0 0 0
53
+ 32.2797 26.6333 20.5654 H 0 0 0 0 0
54
+ 31.9759 24.4221 19.5098 H 0 0 0 0 0
55
+ 33.8189 22.7461 19.5234 H 0 0 0 0 0
56
+ 36.0038 23.2996 20.5589 H 0 0 0 0 0
57
+ 37.2991 23.7926 21.2744 H 0 0 0 0 0
58
+ 32.0814 28.7436 22.2177 H 0 0 0 0 0
59
+ 30.9300 30.6410 21.1358 H 0 0 0 0 0
60
+ 34.3833 31.0005 18.4756 H 0 0 0 0 0
61
+ 35.8121 28.4939 18.4331 H 0 0 0 0 0
62
+ 36.2714 28.1391 20.1795 H 0 0 0 0 0
63
+ 36.7392 30.7306 18.6750 H 0 0 0 0 0
64
+ 37.1837 30.3874 20.3649 H 0 0 0 0 0
65
+ 37.9717 29.4978 19.0387 H 0 0 0 0 0
66
+ 32.7590 32.9134 18.4225 H 0 0 0 0 0
67
+ 31.3475 32.9608 19.3460 H 0 0 0 0 0
68
+ 31.7660 30.5561 17.4680 H 0 0 0 0 0
69
+ 31.4223 31.5535 15.7670 H 0 0 0 0 0
70
+ 31.8123 35.2874 15.8725 H 0 0 0 0 0
71
+ 30.1335 35.1501 15.2946 H 0 0 0 0 0
72
+ 30.5224 34.7893 16.9945 H 0 0 0 0 0
73
+ 28.6582 32.0706 18.1390 H 0 0 0 0 0
74
+ 27.9983 29.1970 18.5046 H 0 0 0 0 0
75
+ 27.1125 30.1743 17.3113 H 0 0 0 0 0
76
+ 25.8650 30.1058 19.3888 H 0 0 0 0 0
77
+ 26.5402 31.7810 19.1385 H 0 0 0 0 0
78
+ 28.2850 31.3261 20.7450 H 0 0 0 0 0
79
+ 27.6164 29.6381 20.9918 H 0 0 0 0 0
80
+ 26.0417 32.1387 21.5727 H 0 0 0 0 0
81
+ 27.1219 31.3407 22.7989 H 0 0 0 0 0
82
+ 24.4156 32.0219 21.9101 H 0 0 0 0 0
83
+ 22.7587 30.1010 23.2567 H 0 0 0 0 0
84
+ 21.9171 28.4011 22.4930 H 0 0 0 0 0
85
+ 20.9003 31.2837 22.1013 H 0 0 0 0 0
86
+ 22.1583 32.1946 21.1422 H 0 0 0 0 0
87
+ 21.5545 33.6831 22.8081 H 0 0 0 0 0
88
+ 23.0355 32.8716 23.4730 H 0 0 0 0 0
89
+ 18.8712 32.4139 24.7183 H 0 0 0 0 0
90
+ 19.4965 30.7523 24.5796 H 0 0 0 0 0
91
+ 19.5766 31.6065 26.1401 H 0 0 0 0 0
92
+ 1 2 1 0 0 0
93
+ 2 3 2 0 0 0
94
+ 2 4 1 0 0 0
95
+ 4 5 2 0 0 0
96
+ 4 6 1 0 0 0
97
+ 6 7 1 0 0 0
98
+ 6 16 1 0 0 0
99
+ 7 8 4 0 0 0
100
+ 7 12 4 0 0 0
101
+ 8 9 4 0 0 0
102
+ 9 10 4 0 0 0
103
+ 10 11 4 0 0 0
104
+ 11 12 4 0 0 0
105
+ 12 13 1 0 0 0
106
+ 13 14 1 0 0 0
107
+ 13 15 2 0 0 0
108
+ 16 17 4 0 0 0
109
+ 16 21 4 0 0 0
110
+ 17 18 4 0 0 0
111
+ 18 19 4 0 0 0
112
+ 19 20 4 0 0 0
113
+ 19 24 1 0 0 0
114
+ 20 21 4 0 0 0
115
+ 21 22 1 0 0 0
116
+ 22 23 1 0 0 0
117
+ 24 25 1 0 0 0
118
+ 25 26 1 0 0 0
119
+ 25 30 1 0 0 0
120
+ 26 27 1 0 0 0
121
+ 27 28 2 0 0 0
122
+ 27 29 1 0 0 0
123
+ 30 31 2 0 0 0
124
+ 30 32 1 0 0 0
125
+ 32 33 1 0 0 0
126
+ 33 34 1 0 0 0
127
+ 34 35 1 0 0 0
128
+ 35 36 1 0 0 0
129
+ 36 37 1 0 0 0
130
+ 37 38 2 0 0 0
131
+ 37 39 1 0 0 0
132
+ 39 40 1 0 0 0
133
+ 40 41 1 0 0 0
134
+ 40 44 1 0 0 0
135
+ 41 42 1 0 0 0
136
+ 41 43 2 0 0 0
137
+ 44 45 1 0 0 0
138
+ 45 46 1 0 0 0
139
+ 46 47 1 0 0 0
140
+ 1 48 1 0 0 0
141
+ 8 49 1 0 0 0
142
+ 9 50 1 0 0 0
143
+ 10 51 1 0 0 0
144
+ 11 52 1 0 0 0
145
+ 14 53 1 0 0 0
146
+ 17 54 1 0 0 0
147
+ 18 55 1 0 0 0
148
+ 20 56 1 0 0 0
149
+ 22 57 1 0 0 0
150
+ 22 58 1 0 0 0
151
+ 23 59 1 0 0 0
152
+ 23 60 1 0 0 0
153
+ 23 61 1 0 0 0
154
+ 24 62 1 0 0 0
155
+ 24 63 1 0 0 0
156
+ 25 64 1 0 0 0
157
+ 26 65 1 0 0 0
158
+ 29 66 1 0 0 0
159
+ 29 67 1 0 0 0
160
+ 29 68 1 0 0 0
161
+ 32 69 1 0 0 0
162
+ 33 70 1 0 0 0
163
+ 33 71 1 0 0 0
164
+ 34 72 1 0 0 0
165
+ 34 73 1 0 0 0
166
+ 35 74 1 0 0 0
167
+ 35 75 1 0 0 0
168
+ 36 76 1 0 0 0
169
+ 36 77 1 0 0 0
170
+ 39 78 1 0 0 0
171
+ 40 79 1 0 0 0
172
+ 42 80 1 0 0 0
173
+ 44 81 1 0 0 0
174
+ 44 82 1 0 0 0
175
+ 45 83 1 0 0 0
176
+ 45 84 1 0 0 0
177
+ 47 85 1 0 0 0
178
+ 47 86 1 0 0 0
179
+ 47 87 1 0 0 0
180
+ M END
181
+ $$$$
1nz7/1nz7_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1nz7/1nz7_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1pbk/1pbk_ligand.mol2 ADDED
@@ -0,0 +1,307 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1pbk_ligand
7
+ 144 147 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 15.6590 25.8130 26.1970 C.2 1 RAP 0.2604
14
+ 2 O1 16.7240 24.8830 26.4370 O.3 1 RAP -0.2690
15
+ 3 O2 14.5120 25.3960 26.1200 O.2 1 RAP -0.3678
16
+ 4 C2 15.8700 27.3020 26.0400 C.3 1 RAP 0.1457
17
+ 5 C3 15.2480 27.7640 24.7380 C.3 1 RAP -0.0106
18
+ 6 C4 16.0780 27.4440 23.5060 C.3 1 RAP -0.0469
19
+ 7 C5 17.5260 27.9050 23.7140 C.3 1 RAP -0.0320
20
+ 8 C6 18.0920 27.2770 24.9830 C.3 1 RAP 0.0376
21
+ 9 N7 17.2610 27.7670 26.0830 N.am 1 RAP -0.2402
22
+ 10 C8 17.7790 28.3080 27.2080 C.2 1 RAP 0.2778
23
+ 11 O3 17.0480 28.5800 28.1730 O.2 1 RAP -0.3605
24
+ 12 C9 19.1080 28.7520 27.2870 C.2 1 RAP 0.2928
25
+ 13 O4 19.3830 29.8040 26.7010 O.2 1 RAP -0.2853
26
+ 14 C10 20.2250 27.9190 27.9440 C.3 1 RAP 0.2514
27
+ 15 O5 20.7010 27.1770 26.8340 O.3 1 RAP -0.3442
28
+ 16 O6 21.2210 28.7270 28.5550 O.3 1 RAP -0.3640
29
+ 17 C11 19.7080 27.0300 29.0780 C.3 1 RAP 0.0171
30
+ 18 C12 20.6390 25.8680 29.3280 C.3 1 RAP -0.0442
31
+ 19 C13 21.0510 25.1430 28.0440 C.3 1 RAP -0.0262
32
+ 20 C14 21.5810 26.0930 26.9710 C.3 1 RAP 0.0648
33
+ 21 C15 21.6540 25.3910 25.6260 C.3 1 RAP 0.0138
34
+ 22 C16 22.8310 24.4140 25.5050 C.3 1 RAP 0.1022
35
+ 23 O7 23.9340 25.2050 25.2720 O.3 1 RAP -0.3621
36
+ 24 C17 22.6600 23.4200 24.3650 C.2 1 RAP -0.0250
37
+ 25 C18 22.3750 22.1630 24.6600 C.2 1 RAP -0.0775
38
+ 26 C19 22.1400 21.0950 23.6790 C.2 1 RAP -0.0996
39
+ 27 C20 21.8680 19.8560 24.0780 C.2 1 RAP -0.0996
40
+ 28 C21 21.5240 18.8640 23.0580 C.2 1 RAP -0.0930
41
+ 29 C22 21.1810 17.6330 23.3730 C.2 1 RAP -0.0860
42
+ 30 C23 20.7160 16.5740 22.3740 C.3 1 RAP -0.0173
43
+ 31 C24 19.2870 16.2110 22.7150 C.3 1 RAP -0.0224
44
+ 32 C25 18.2660 17.3200 22.7380 C.3 1 RAP 0.0349
45
+ 33 C26 16.9950 16.7810 23.3800 C.2 1 RAP 0.1412
46
+ 34 O8 16.2070 16.0930 22.7320 O.2 1 RAP -0.3883
47
+ 35 C27 16.7550 17.0760 24.8580 C.3 1 RAP 0.1649
48
+ 36 O9 15.6700 16.3050 25.2300 O.3 1 RAP -0.3559
49
+ 37 C28 16.3280 18.5260 25.1920 C.3 1 RAP 0.1228
50
+ 38 O10 15.2060 18.8110 24.3600 O.3 1 RAP -0.3755
51
+ 39 C29 17.4210 19.6000 25.0150 C.2 1 RAP -0.0479
52
+ 40 C30 17.3780 20.5060 24.0270 C.2 1 RAP -0.0859
53
+ 41 C31 18.3520 21.6520 23.8170 C.3 1 RAP 0.0356
54
+ 42 C32 17.8390 22.9330 24.5010 C.2 1 RAP 0.1142
55
+ 43 O11 17.4220 23.9100 23.8720 O.2 1 RAP -0.3898
56
+ 44 C33 17.8620 22.9860 26.0150 C.3 1 RAP 0.0533
57
+ 45 C34 16.5790 23.5180 26.6020 C.3 1 RAP 0.1058
58
+ 46 C35 16.3650 23.2880 28.1120 C.3 1 RAP -0.0106
59
+ 47 C36 15.8670 21.8950 28.4260 C.3 1 RAP -0.0447
60
+ 48 C37 14.4120 21.5040 28.3120 C.3 1 RAP -0.0382
61
+ 49 C38 14.2740 19.9860 28.2690 C.3 1 RAP -0.0213
62
+ 50 C39 12.8300 19.5430 28.0340 C.3 1 RAP 0.0844
63
+ 51 O12 12.7320 18.1790 28.1680 O.3 1 RAP -0.3772
64
+ 52 C40 11.8320 20.1280 29.0430 C.3 1 RAP 0.0813
65
+ 53 O13 10.5710 19.9000 28.4180 O.3 1 RAP -0.3892
66
+ 54 C41 12.0550 21.6320 29.3210 C.3 1 RAP -0.0242
67
+ 55 C42 13.5350 22.0380 29.4580 C.3 1 RAP -0.0477
68
+ 56 C43 19.4920 27.7870 30.3880 C.3 1 RAP -0.0585
69
+ 57 C44 22.8490 23.9510 22.9370 C.3 1 RAP -0.0204
70
+ 58 C45 21.4920 15.2950 22.5320 C.3 1 RAP -0.0527
71
+ 59 C46 17.9600 17.8530 21.3370 C.3 1 RAP -0.0461
72
+ 60 C47 18.5380 19.5120 26.0500 C.3 1 RAP -0.0370
73
+ 61 C48 18.4990 21.8900 22.3260 C.3 1 RAP -0.0434
74
+ 62 C49 17.6380 23.4870 28.9040 C.3 1 RAP -0.0596
75
+ 63 C50 25.1480 24.7410 25.7220 C.3 1 RAP 0.0405
76
+ 64 C51 16.0680 15.3510 26.1250 C.3 1 RAP 0.0402
77
+ 65 C52 12.6250 17.5260 26.9490 C.3 1 RAP 0.0369
78
+ 66 H1 15.3402 27.7899 26.8714 H 1 RAP 0.0820
79
+ 67 H2 15.1108 28.8542 24.7884 H 1 RAP 0.0314
80
+ 68 H3 14.2682 27.2757 24.6308 H 1 RAP 0.0314
81
+ 69 H4 15.6521 27.9634 22.6349 H 1 RAP 0.0268
82
+ 70 H5 16.0634 26.3585 23.3289 H 1 RAP 0.0268
83
+ 71 H6 17.5504 29.0008 23.8069 H 1 RAP 0.0285
84
+ 72 H7 18.1348 27.5965 22.8513 H 1 RAP 0.0285
85
+ 73 H8 18.0380 26.1800 24.9230 H 1 RAP 0.0526
86
+ 74 H9 19.1379 27.5853 25.1279 H 1 RAP 0.0526
87
+ 75 H10 21.5567 29.3485 27.9197 H 1 RAP 0.2100
88
+ 76 H11 18.7352 26.6269 28.7601 H 1 RAP 0.0335
89
+ 77 H12 20.1325 25.1492 29.9890 H 1 RAP 0.0269
90
+ 78 H13 21.5456 26.2458 29.8232 H 1 RAP 0.0269
91
+ 79 H14 21.8385 24.4150 28.2888 H 1 RAP 0.0290
92
+ 80 H15 20.1742 24.6137 27.6427 H 1 RAP 0.0290
93
+ 81 H16 22.5800 26.4516 27.2597 H 1 RAP 0.0597
94
+ 82 H17 20.7198 24.8301 25.4756 H 1 RAP 0.0347
95
+ 83 H18 21.7539 26.1545 24.8405 H 1 RAP 0.0347
96
+ 84 H19 22.9504 23.8578 26.4465 H 1 RAP 0.0829
97
+ 85 H20 22.3092 21.8983 25.7143 H 1 RAP 0.0303
98
+ 86 H21 22.1890 21.3202 22.6147 H 1 RAP 0.0479
99
+ 87 H22 21.9002 19.5872 25.1328 H 1 RAP 0.0378
100
+ 88 H23 21.5527 19.1529 22.0084 H 1 RAP 0.0403
101
+ 89 H24 21.2323 17.3481 24.4228 H 1 RAP 0.0585
102
+ 90 H25 20.8004 16.9574 21.3464 H 1 RAP 0.0469
103
+ 91 H26 18.9508 15.4709 21.9739 H 1 RAP 0.0321
104
+ 92 H27 19.2949 15.7516 23.7144 H 1 RAP 0.0321
105
+ 93 H28 18.6565 18.1484 23.3474 H 1 RAP 0.0530
106
+ 94 H29 17.6556 16.8138 25.4326 H 1 RAP 0.0881
107
+ 95 H30 16.0113 18.5542 26.2450 H 1 RAP 0.0797
108
+ 96 H31 14.8465 19.6586 24.5944 H 1 RAP 0.2133
109
+ 97 H32 16.5670 20.4107 23.3065 H 1 RAP 0.0266
110
+ 98 H33 19.3291 21.3827 24.2444 H 1 RAP 0.0597
111
+ 99 H34 18.0290 21.9690 26.3995 H 1 RAP 0.0524
112
+ 100 H35 18.6897 23.6380 26.3310 H 1 RAP 0.0524
113
+ 101 H36 15.7165 23.1204 26.0471 H 1 RAP 0.0678
114
+ 102 H37 15.6157 24.0157 28.4570 H 1 RAP 0.0328
115
+ 103 H38 16.1550 21.6964 29.4689 H 1 RAP 0.0271
116
+ 104 H39 16.4179 21.2167 27.7579 H 1 RAP 0.0271
117
+ 105 H40 14.0285 21.9196 27.3685 H 1 RAP 0.0302
118
+ 106 H41 14.6199 19.5717 29.2275 H 1 RAP 0.0294
119
+ 107 H42 14.9010 19.5964 27.4535 H 1 RAP 0.0294
120
+ 108 H43 12.5359 19.8436 27.0176 H 1 RAP 0.0622
121
+ 109 H44 11.8945 19.5831 29.9965 H 1 RAP 0.0619
122
+ 110 H45 10.5385 20.3692 27.5926 H 1 RAP 0.2099
123
+ 111 H46 11.5389 21.8896 30.2576 H 1 RAP 0.0291
124
+ 112 H47 11.6160 22.2048 28.4908 H 1 RAP 0.0291
125
+ 113 H48 13.5982 23.1361 29.4657 H 1 RAP 0.0269
126
+ 114 H49 13.9208 21.6418 30.4089 H 1 RAP 0.0269
127
+ 115 H50 18.8142 28.6356 30.2136 H 1 RAP 0.0232
128
+ 116 H51 20.4579 28.1596 30.7598 H 1 RAP 0.0232
129
+ 117 H52 19.0484 27.1107 31.1335 H 1 RAP 0.0232
130
+ 118 H53 22.6976 23.1321 22.2183 H 1 RAP 0.0458
131
+ 119 H54 23.8673 24.3520 22.8267 H 1 RAP 0.0458
132
+ 120 H55 22.1175 24.7492 22.7428 H 1 RAP 0.0458
133
+ 121 H56 22.5514 15.4778 22.2993 H 1 RAP 0.0258
134
+ 122 H57 21.0913 14.5357 21.8444 H 1 RAP 0.0258
135
+ 123 H58 21.4008 14.9363 23.5679 H 1 RAP 0.0258
136
+ 124 H59 17.2127 18.6573 21.4058 H 1 RAP 0.0257
137
+ 125 H60 17.5650 17.0380 20.7128 H 1 RAP 0.0257
138
+ 126 H61 18.8822 18.2471 20.8851 H 1 RAP 0.0257
139
+ 127 H62 19.2763 20.3052 25.8610 H 1 RAP 0.0379
140
+ 128 H63 19.0283 18.5300 25.9778 H 1 RAP 0.0379
141
+ 129 H64 18.1150 19.6374 27.0576 H 1 RAP 0.0379
142
+ 130 H65 19.2022 22.7183 22.1545 H 1 RAP 0.0271
143
+ 131 H66 17.5190 22.1464 21.8972 H 1 RAP 0.0271
144
+ 132 H67 18.8824 20.9780 21.8451 H 1 RAP 0.0271
145
+ 133 H68 18.0392 24.4920 28.7067 H 1 RAP 0.0233
146
+ 134 H69 18.3786 22.7311 28.6038 H 1 RAP 0.0233
147
+ 135 H70 17.4221 23.3827 29.9775 H 1 RAP 0.0233
148
+ 136 H71 25.9345 25.4675 25.4698 H 1 RAP 0.0527
149
+ 137 H72 25.3724 23.7766 25.2429 H 1 RAP 0.0527
150
+ 138 H73 25.1081 24.6078 26.8132 H 1 RAP 0.0527
151
+ 139 H74 15.2020 14.7396 26.4186 H 1 RAP 0.0526
152
+ 140 H75 16.4919 15.8379 27.0157 H 1 RAP 0.0526
153
+ 141 H76 16.8303 14.7080 25.6608 H 1 RAP 0.0526
154
+ 142 H77 12.5501 16.4418 27.1192 H 1 RAP 0.0524
155
+ 143 H78 13.5146 17.7407 26.3387 H 1 RAP 0.0524
156
+ 144 H79 11.7255 17.8775 26.4224 H 1 RAP 0.0524
157
+ @<TRIPOS>BOND
158
+ 1 1 4 1
159
+ 2 1 3 2
160
+ 3 1 2 1
161
+ 4 2 45 1
162
+ 5 45 46 1
163
+ 6 45 44 1
164
+ 7 44 42 1
165
+ 8 42 43 2
166
+ 9 42 41 1
167
+ 10 41 61 1
168
+ 11 41 40 1
169
+ 12 40 39 2
170
+ 13 39 60 1
171
+ 14 39 37 1
172
+ 15 37 38 1
173
+ 16 37 35 1
174
+ 17 35 36 1
175
+ 18 35 33 1
176
+ 19 33 34 2
177
+ 20 33 32 1
178
+ 21 32 59 1
179
+ 22 32 31 1
180
+ 23 31 30 1
181
+ 24 30 58 1
182
+ 25 30 29 1
183
+ 26 29 28 2
184
+ 27 28 27 1
185
+ 28 27 26 2
186
+ 29 26 25 1
187
+ 30 25 24 2
188
+ 31 24 57 1
189
+ 32 24 22 1
190
+ 33 22 23 1
191
+ 34 22 21 1
192
+ 35 21 20 1
193
+ 36 20 19 1
194
+ 37 20 15 1
195
+ 38 15 14 1
196
+ 39 14 17 1
197
+ 40 14 16 1
198
+ 41 14 12 1
199
+ 42 12 13 2
200
+ 43 12 10 1
201
+ 44 10 11 2
202
+ 45 10 9 am
203
+ 46 9 8 1
204
+ 47 9 4 1
205
+ 48 4 5 1
206
+ 49 5 6 1
207
+ 50 6 7 1
208
+ 51 7 8 1
209
+ 52 17 56 1
210
+ 53 17 18 1
211
+ 54 18 19 1
212
+ 55 23 63 1
213
+ 56 36 64 1
214
+ 57 46 62 1
215
+ 58 46 47 1
216
+ 59 47 48 1
217
+ 60 48 55 1
218
+ 61 48 49 1
219
+ 62 49 50 1
220
+ 63 50 52 1
221
+ 64 50 51 1
222
+ 65 51 65 1
223
+ 66 52 54 1
224
+ 67 52 53 1
225
+ 68 54 55 1
226
+ 69 4 66 1
227
+ 70 5 67 1
228
+ 71 5 68 1
229
+ 72 6 69 1
230
+ 73 6 70 1
231
+ 74 7 71 1
232
+ 75 7 72 1
233
+ 76 8 73 1
234
+ 77 8 74 1
235
+ 78 16 75 1
236
+ 79 17 76 1
237
+ 80 18 77 1
238
+ 81 18 78 1
239
+ 82 19 79 1
240
+ 83 19 80 1
241
+ 84 20 81 1
242
+ 85 21 82 1
243
+ 86 21 83 1
244
+ 87 22 84 1
245
+ 88 25 85 1
246
+ 89 26 86 1
247
+ 90 27 87 1
248
+ 91 28 88 1
249
+ 92 29 89 1
250
+ 93 30 90 1
251
+ 94 31 91 1
252
+ 95 31 92 1
253
+ 96 32 93 1
254
+ 97 35 94 1
255
+ 98 37 95 1
256
+ 99 38 96 1
257
+ 100 40 97 1
258
+ 101 41 98 1
259
+ 102 44 99 1
260
+ 103 44 100 1
261
+ 104 45 101 1
262
+ 105 46 102 1
263
+ 106 47 103 1
264
+ 107 47 104 1
265
+ 108 48 105 1
266
+ 109 49 106 1
267
+ 110 49 107 1
268
+ 111 50 108 1
269
+ 112 52 109 1
270
+ 113 53 110 1
271
+ 114 54 111 1
272
+ 115 54 112 1
273
+ 116 55 113 1
274
+ 117 55 114 1
275
+ 118 56 115 1
276
+ 119 56 116 1
277
+ 120 56 117 1
278
+ 121 57 118 1
279
+ 122 57 119 1
280
+ 123 57 120 1
281
+ 124 58 121 1
282
+ 125 58 122 1
283
+ 126 58 123 1
284
+ 127 59 124 1
285
+ 128 59 125 1
286
+ 129 59 126 1
287
+ 130 60 127 1
288
+ 131 60 128 1
289
+ 132 60 129 1
290
+ 133 61 130 1
291
+ 134 61 131 1
292
+ 135 61 132 1
293
+ 136 62 133 1
294
+ 137 62 134 1
295
+ 138 62 135 1
296
+ 139 63 136 1
297
+ 140 63 137 1
298
+ 141 63 138 1
299
+ 142 64 139 1
300
+ 143 64 140 1
301
+ 144 64 141 1
302
+ 145 65 142 1
303
+ 146 65 143 1
304
+ 147 65 144 1
305
+ @<TRIPOS>SUBSTRUCTURE
306
+ 1 RAP 1
307
+
1pbk/1pbk_ligand.sdf ADDED
@@ -0,0 +1,297 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1pbk_ligand
2
+ -I-interpret-
3
+
4
+ 144147 0 0 0 0 0 0 0 0999 V2000
5
+ 15.6590 25.8130 26.1970 C 0 0 0 0 0
6
+ 16.7240 24.8830 26.4370 O 0 0 0 0 0
7
+ 14.5120 25.3960 26.1200 O 0 0 0 0 0
8
+ 15.8700 27.3020 26.0400 C 0 0 0 0 0
9
+ 15.2480 27.7640 24.7380 C 0 0 0 0 0
10
+ 16.0780 27.4440 23.5060 C 0 0 0 0 0
11
+ 17.5260 27.9050 23.7140 C 0 0 0 0 0
12
+ 18.0920 27.2770 24.9830 C 0 0 0 0 0
13
+ 17.2610 27.7670 26.0830 N 0 0 0 0 0
14
+ 17.7790 28.3080 27.2080 C 0 0 0 0 0
15
+ 17.0480 28.5800 28.1730 O 0 0 0 0 0
16
+ 19.1080 28.7520 27.2870 C 0 0 0 0 0
17
+ 19.3830 29.8040 26.7010 O 0 0 0 0 0
18
+ 20.2250 27.9190 27.9440 C 0 0 0 0 0
19
+ 20.7010 27.1770 26.8340 O 0 0 0 0 0
20
+ 21.2210 28.7270 28.5550 O 0 0 0 0 0
21
+ 19.7080 27.0300 29.0780 C 0 0 0 0 0
22
+ 20.6390 25.8680 29.3280 C 0 0 0 0 0
23
+ 21.0510 25.1430 28.0440 C 0 0 0 0 0
24
+ 21.5810 26.0930 26.9710 C 0 0 0 0 0
25
+ 21.6540 25.3910 25.6260 C 0 0 0 0 0
26
+ 22.8310 24.4140 25.5050 C 0 0 0 0 0
27
+ 23.9340 25.2050 25.2720 O 0 0 0 0 0
28
+ 22.6600 23.4200 24.3650 C 0 0 0 0 0
29
+ 22.3750 22.1630 24.6600 C 0 0 0 0 0
30
+ 22.1400 21.0950 23.6790 C 0 0 0 0 0
31
+ 21.8680 19.8560 24.0780 C 0 0 0 0 0
32
+ 21.5240 18.8640 23.0580 C 0 0 0 0 0
33
+ 21.1810 17.6330 23.3730 C 0 0 0 0 0
34
+ 20.7160 16.5740 22.3740 C 0 0 0 0 0
35
+ 19.2870 16.2110 22.7150 C 0 0 0 0 0
36
+ 18.2660 17.3200 22.7380 C 0 0 0 0 0
37
+ 16.9950 16.7810 23.3800 C 0 0 0 0 0
38
+ 16.2070 16.0930 22.7320 O 0 0 0 0 0
39
+ 16.7550 17.0760 24.8580 C 0 0 0 0 0
40
+ 15.6700 16.3050 25.2300 O 0 0 0 0 0
41
+ 16.3280 18.5260 25.1920 C 0 0 0 0 0
42
+ 15.2060 18.8110 24.3600 O 0 0 0 0 0
43
+ 17.4210 19.6000 25.0150 C 0 0 0 0 0
44
+ 17.3780 20.5060 24.0270 C 0 0 0 0 0
45
+ 18.3520 21.6520 23.8170 C 0 0 0 0 0
46
+ 17.8390 22.9330 24.5010 C 0 0 0 0 0
47
+ 17.4220 23.9100 23.8720 O 0 0 0 0 0
48
+ 17.8620 22.9860 26.0150 C 0 0 0 0 0
49
+ 16.5790 23.5180 26.6020 C 0 0 0 0 0
50
+ 16.3650 23.2880 28.1120 C 0 0 0 0 0
51
+ 15.8670 21.8950 28.4260 C 0 0 0 0 0
52
+ 14.4120 21.5040 28.3120 C 0 0 0 0 0
53
+ 14.2740 19.9860 28.2690 C 0 0 0 0 0
54
+ 12.8300 19.5430 28.0340 C 0 0 0 0 0
55
+ 12.7320 18.1790 28.1680 O 0 0 0 0 0
56
+ 11.8320 20.1280 29.0430 C 0 0 0 0 0
57
+ 10.5710 19.9000 28.4180 O 0 0 0 0 0
58
+ 12.0550 21.6320 29.3210 C 0 0 0 0 0
59
+ 13.5350 22.0380 29.4580 C 0 0 0 0 0
60
+ 19.4920 27.7870 30.3880 C 0 0 0 0 0
61
+ 22.8490 23.9510 22.9370 C 0 0 0 0 0
62
+ 21.4920 15.2950 22.5320 C 0 0 0 0 0
63
+ 17.9600 17.8530 21.3370 C 0 0 0 0 0
64
+ 18.5380 19.5120 26.0500 C 0 0 0 0 0
65
+ 18.4990 21.8900 22.3260 C 0 0 0 0 0
66
+ 17.6380 23.4870 28.9040 C 0 0 0 0 0
67
+ 25.1480 24.7410 25.7220 C 0 0 0 0 0
68
+ 16.0680 15.3510 26.1250 C 0 0 0 0 0
69
+ 12.6250 17.5260 26.9490 C 0 0 0 0 0
70
+ 15.3903 27.7395 26.9155 H 0 0 0 0 0
71
+ 15.1556 28.8487 24.7918 H 0 0 0 0 0
72
+ 14.2976 27.2412 24.6313 H 0 0 0 0 0
73
+ 15.6567 27.9633 22.6452 H 0 0 0 0 0
74
+ 16.0656 26.3675 23.3352 H 0 0 0 0 0
75
+ 17.5480 28.9906 23.8089 H 0 0 0 0 0
76
+ 18.1284 27.5959 22.8598 H 0 0 0 0 0
77
+ 18.0706 26.1886 24.9275 H 0 0 0 0 0
78
+ 19.1371 27.5514 25.1262 H 0 0 0 0 0
79
+ 20.8366 29.2012 29.2960 H 0 0 0 0 0
80
+ 18.7378 26.6644 28.7415 H 0 0 0 0 0
81
+ 20.1132 25.1516 29.9592 H 0 0 0 0 0
82
+ 21.5436 26.2616 29.7914 H 0 0 0 0 0
83
+ 21.8499 24.4457 28.2963 H 0 0 0 0 0
84
+ 20.1674 24.6465 27.6430 H 0 0 0 0 0
85
+ 22.5740 26.4267 27.2722 H 0 0 0 0 0
86
+ 20.7370 24.8135 25.5089 H 0 0 0 0 0
87
+ 21.7873 26.1587 24.8638 H 0 0 0 0 0
88
+ 22.9156 23.8123 26.4099 H 0 0 0 0 0
89
+ 22.3092 21.8980 25.7153 H 0 0 0 0 0
90
+ 22.1891 21.3204 22.6137 H 0 0 0 0 0
91
+ 21.9003 19.5869 25.1338 H 0 0 0 0 0
92
+ 21.5527 19.1531 22.0074 H 0 0 0 0 0
93
+ 21.2324 17.3478 24.4238 H 0 0 0 0 0
94
+ 20.8427 16.9792 21.3701 H 0 0 0 0 0
95
+ 18.9627 15.5335 21.9251 H 0 0 0 0 0
96
+ 19.3202 15.8252 23.7339 H 0 0 0 0 0
97
+ 18.6687 18.1548 23.3116 H 0 0 0 0 0
98
+ 17.7007 16.8819 25.3640 H 0 0 0 0 0
99
+ 16.0982 18.5732 26.2565 H 0 0 0 0 0
100
+ 14.5373 18.1334 24.4833 H 0 0 0 0 0
101
+ 16.5663 20.4106 23.3058 H 0 0 0 0 0
102
+ 19.3157 21.3951 24.2567 H 0 0 0 0 0
103
+ 17.9999 21.9690 26.3821 H 0 0 0 0 0
104
+ 18.6680 23.6566 26.3128 H 0 0 0 0 0
105
+ 15.7392 23.0191 26.1184 H 0 0 0 0 0
106
+ 15.6150 24.0257 28.3974 H 0 0 0 0 0
107
+ 16.0723 21.7894 29.4913 H 0 0 0 0 0
108
+ 16.3524 21.2786 27.6693 H 0 0 0 0 0
109
+ 14.0586 21.9592 27.3868 H 0 0 0 0 0
110
+ 14.5979 19.5890 29.2311 H 0 0 0 0 0
111
+ 14.8811 19.6138 27.4438 H 0 0 0 0 0
112
+ 12.5841 19.8975 27.0330 H 0 0 0 0 0
113
+ 11.9285 19.6648 30.0249 H 0 0 0 0 0
114
+ 9.8704 20.2368 28.9813 H 0 0 0 0 0
115
+ 11.5708 21.8581 30.2710 H 0 0 0 0 0
116
+ 11.6494 22.1793 28.4701 H 0 0 0 0 0
117
+ 13.5847 23.1266 29.4353 H 0 0 0 0 0
118
+ 13.9111 21.6149 30.3895 H 0 0 0 0 0
119
+ 20.4366 28.2217 30.7150 H 0 0 0 0 0
120
+ 18.7605 28.5799 30.2316 H 0 0 0 0 0
121
+ 19.1254 27.0975 31.1484 H 0 0 0 0 0
122
+ 23.6721 23.4197 22.4591 H 0 0 0 0 0
123
+ 21.9332 23.7924 22.3676 H 0 0 0 0 0
124
+ 23.0755 25.0166 22.9740 H 0 0 0 0 0
125
+ 21.4008 14.9407 23.5588 H 0 0 0 0 0
126
+ 21.0940 14.5434 21.8502 H 0 0 0 0 0
127
+ 22.5415 15.4774 22.3011 H 0 0 0 0 0
128
+ 17.5614 17.0463 20.7218 H 0 0 0 0 0
129
+ 17.2253 18.6551 21.4073 H 0 0 0 0 0
130
+ 18.8761 18.2360 20.8872 H 0 0 0 0 0
131
+ 19.4869 19.3335 25.5443 H 0 0 0 0 0
132
+ 18.5914 20.4483 26.6055 H 0 0 0 0 0
133
+ 18.3311 18.6916 26.7372 H 0 0 0 0 0
134
+ 17.5306 22.1611 21.9054 H 0 0 0 0 0
135
+ 19.2094 22.6992 22.1568 H 0 0 0 0 0
136
+ 18.8622 20.9801 21.8482 H 0 0 0 0 0
137
+ 18.3943 22.7831 28.5566 H 0 0 0 0 0
138
+ 17.9966 24.5066 28.7628 H 0 0 0 0 0
139
+ 17.4373 23.3142 29.9613 H 0 0 0 0 0
140
+ 25.1071 24.6094 26.8033 H 0 0 0 0 0
141
+ 25.3692 23.7854 25.2465 H 0 0 0 0 0
142
+ 25.9265 25.4617 25.4716 H 0 0 0 0 0
143
+ 16.8233 14.7146 25.6639 H 0 0 0 0 0
144
+ 16.4878 15.8347 27.0070 H 0 0 0 0 0
145
+ 15.2090 14.7459 26.4151 H 0 0 0 0 0
146
+ 11.7334 17.8752 26.4283 H 0 0 0 0 0
147
+ 13.5070 17.7396 26.3452 H 0 0 0 0 0
148
+ 12.5508 16.4519 27.1189 H 0 0 0 0 0
149
+ 1 4 1 0 0 0
150
+ 1 3 2 0 0 0
151
+ 1 2 1 0 0 0
152
+ 2 45 1 0 0 0
153
+ 45 46 1 0 0 0
154
+ 45 44 1 0 0 0
155
+ 44 42 1 0 0 0
156
+ 42 43 2 0 0 0
157
+ 42 41 1 0 0 0
158
+ 41 61 1 0 0 0
159
+ 41 40 1 0 0 0
160
+ 40 39 2 0 0 0
161
+ 39 60 1 0 0 0
162
+ 39 37 1 0 0 0
163
+ 37 38 1 0 0 0
164
+ 37 35 1 0 0 0
165
+ 35 36 1 0 0 0
166
+ 35 33 1 0 0 0
167
+ 33 34 2 0 0 0
168
+ 33 32 1 0 0 0
169
+ 32 59 1 0 0 0
170
+ 32 31 1 0 0 0
171
+ 31 30 1 0 0 0
172
+ 30 58 1 0 0 0
173
+ 30 29 1 0 0 0
174
+ 29 28 2 0 0 0
175
+ 28 27 1 0 0 0
176
+ 27 26 2 0 0 0
177
+ 26 25 1 0 0 0
178
+ 25 24 2 0 0 0
179
+ 24 57 1 0 0 0
180
+ 24 22 1 0 0 0
181
+ 22 23 1 0 0 0
182
+ 22 21 1 0 0 0
183
+ 21 20 1 0 0 0
184
+ 20 19 1 0 0 0
185
+ 20 15 1 0 0 0
186
+ 15 14 1 0 0 0
187
+ 14 17 1 0 0 0
188
+ 14 16 1 0 0 0
189
+ 14 12 1 0 0 0
190
+ 12 13 2 0 0 0
191
+ 12 10 1 0 0 0
192
+ 10 11 2 0 0 0
193
+ 10 9 1 0 0 0
194
+ 9 8 1 0 0 0
195
+ 9 4 1 0 0 0
196
+ 4 5 1 0 0 0
197
+ 5 6 1 0 0 0
198
+ 6 7 1 0 0 0
199
+ 7 8 1 0 0 0
200
+ 17 56 1 0 0 0
201
+ 17 18 1 0 0 0
202
+ 18 19 1 0 0 0
203
+ 23 63 1 0 0 0
204
+ 36 64 1 0 0 0
205
+ 46 62 1 0 0 0
206
+ 46 47 1 0 0 0
207
+ 47 48 1 0 0 0
208
+ 48 55 1 0 0 0
209
+ 48 49 1 0 0 0
210
+ 49 50 1 0 0 0
211
+ 50 52 1 0 0 0
212
+ 50 51 1 0 0 0
213
+ 51 65 1 0 0 0
214
+ 52 54 1 0 0 0
215
+ 52 53 1 0 0 0
216
+ 54 55 1 0 0 0
217
+ 4 66 1 0 0 0
218
+ 5 67 1 0 0 0
219
+ 5 68 1 0 0 0
220
+ 6 69 1 0 0 0
221
+ 6 70 1 0 0 0
222
+ 7 71 1 0 0 0
223
+ 7 72 1 0 0 0
224
+ 8 73 1 0 0 0
225
+ 8 74 1 0 0 0
226
+ 16 75 1 0 0 0
227
+ 17 76 1 0 0 0
228
+ 18 77 1 0 0 0
229
+ 18 78 1 0 0 0
230
+ 19 79 1 0 0 0
231
+ 19 80 1 0 0 0
232
+ 20 81 1 0 0 0
233
+ 21 82 1 0 0 0
234
+ 21 83 1 0 0 0
235
+ 22 84 1 0 0 0
236
+ 25 85 1 0 0 0
237
+ 26 86 1 0 0 0
238
+ 27 87 1 0 0 0
239
+ 28 88 1 0 0 0
240
+ 29 89 1 0 0 0
241
+ 30 90 1 0 0 0
242
+ 31 91 1 0 0 0
243
+ 31 92 1 0 0 0
244
+ 32 93 1 0 0 0
245
+ 35 94 1 0 0 0
246
+ 37 95 1 0 0 0
247
+ 38 96 1 0 0 0
248
+ 40 97 1 0 0 0
249
+ 41 98 1 0 0 0
250
+ 44 99 1 0 0 0
251
+ 44100 1 0 0 0
252
+ 45101 1 0 0 0
253
+ 46102 1 0 0 0
254
+ 47103 1 0 0 0
255
+ 47104 1 0 0 0
256
+ 48105 1 0 0 0
257
+ 49106 1 0 0 0
258
+ 49107 1 0 0 0
259
+ 50108 1 0 0 0
260
+ 52109 1 0 0 0
261
+ 53110 1 0 0 0
262
+ 54111 1 0 0 0
263
+ 54112 1 0 0 0
264
+ 55113 1 0 0 0
265
+ 55114 1 0 0 0
266
+ 56115 1 0 0 0
267
+ 56116 1 0 0 0
268
+ 56117 1 0 0 0
269
+ 57118 1 0 0 0
270
+ 57119 1 0 0 0
271
+ 57120 1 0 0 0
272
+ 58121 1 0 0 0
273
+ 58122 1 0 0 0
274
+ 58123 1 0 0 0
275
+ 59124 1 0 0 0
276
+ 59125 1 0 0 0
277
+ 59126 1 0 0 0
278
+ 60127 1 0 0 0
279
+ 60128 1 0 0 0
280
+ 60129 1 0 0 0
281
+ 61130 1 0 0 0
282
+ 61131 1 0 0 0
283
+ 61132 1 0 0 0
284
+ 62133 1 0 0 0
285
+ 62134 1 0 0 0
286
+ 62135 1 0 0 0
287
+ 63136 1 0 0 0
288
+ 63137 1 0 0 0
289
+ 63138 1 0 0 0
290
+ 64139 1 0 0 0
291
+ 64140 1 0 0 0
292
+ 64141 1 0 0 0
293
+ 65142 1 0 0 0
294
+ 65143 1 0 0 0
295
+ 65144 1 0 0 0
296
+ M END
297
+ $$$$
1pbk/1pbk_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,916 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N PRO A 1 -0.843 36.988 29.975 1.00 0.00 N
3
+ ATOM 2 CA PRO A 1 -0.310 36.052 28.982 1.00 0.00 C
4
+ ATOM 3 C PRO A 1 1.023 35.439 29.403 1.00 0.00 C
5
+ ATOM 4 CB PRO A 1 -0.140 36.923 27.734 1.00 0.00 C
6
+ ATOM 5 O PRO A 1 1.866 36.127 29.985 1.00 0.00 O
7
+ ATOM 6 CG PRO A 1 -0.249 38.328 28.231 1.00 0.00 C
8
+ ATOM 7 CD PRO A 1 -0.807 38.299 29.625 1.00 0.00 C
9
+ ATOM 8 N LYS A 2 1.217 34.162 29.258 1.00 0.00 N
10
+ ATOM 9 CA LYS A 2 2.385 33.421 29.724 1.00 0.00 C
11
+ ATOM 10 C LYS A 2 3.641 33.840 28.966 1.00 0.00 C
12
+ ATOM 11 CB LYS A 2 2.160 31.916 29.574 1.00 0.00 C
13
+ ATOM 12 O LYS A 2 4.757 33.675 29.463 1.00 0.00 O
14
+ ATOM 13 CG LYS A 2 0.956 31.390 30.343 1.00 0.00 C
15
+ ATOM 14 CD LYS A 2 1.176 31.471 31.848 1.00 0.00 C
16
+ ATOM 15 CE LYS A 2 0.051 30.789 32.615 1.00 0.00 C
17
+ ATOM 16 NZ LYS A 2 0.152 31.037 34.085 1.00 0.00 N
18
+ ATOM 17 N TYR A 3 3.459 34.531 27.836 1.00 0.00 N
19
+ ATOM 18 CA TYR A 3 4.564 35.214 27.173 1.00 0.00 C
20
+ ATOM 19 C TYR A 3 4.057 36.369 26.319 1.00 0.00 C
21
+ ATOM 20 CB TYR A 3 5.361 34.233 26.307 1.00 0.00 C
22
+ ATOM 21 O TYR A 3 2.889 36.394 25.926 1.00 0.00 O
23
+ ATOM 22 CG TYR A 3 4.654 33.839 25.033 1.00 0.00 C
24
+ ATOM 23 CD1 TYR A 3 3.748 32.781 25.014 1.00 0.00 C
25
+ ATOM 24 CD2 TYR A 3 4.892 34.521 23.845 1.00 0.00 C
26
+ ATOM 25 CE1 TYR A 3 3.096 32.412 23.843 1.00 0.00 C
27
+ ATOM 26 CE2 TYR A 3 4.247 34.161 22.666 1.00 0.00 C
28
+ ATOM 27 OH TYR A 3 2.710 32.746 21.512 1.00 0.00 O
29
+ ATOM 28 CZ TYR A 3 3.352 33.108 22.675 1.00 0.00 C
30
+ ATOM 29 N THR A 4 4.979 37.355 26.062 1.00 0.00 N
31
+ ATOM 30 CA THR A 4 4.741 38.440 25.116 1.00 0.00 C
32
+ ATOM 31 C THR A 4 5.729 38.374 23.956 1.00 0.00 C
33
+ ATOM 32 CB THR A 4 4.846 39.813 25.806 1.00 0.00 C
34
+ ATOM 33 O THR A 4 6.922 38.143 24.162 1.00 0.00 O
35
+ ATOM 34 CG2 THR A 4 4.420 40.935 24.864 1.00 0.00 C
36
+ ATOM 35 OG1 THR A 4 3.998 39.829 26.961 1.00 0.00 O
37
+ ATOM 36 N LYS A 5 5.188 38.593 22.803 1.00 0.00 N
38
+ ATOM 37 CA LYS A 5 6.010 38.567 21.596 1.00 0.00 C
39
+ ATOM 38 C LYS A 5 5.995 39.921 20.892 1.00 0.00 C
40
+ ATOM 39 CB LYS A 5 5.529 37.474 20.641 1.00 0.00 C
41
+ ATOM 40 O LYS A 5 4.928 40.444 20.564 1.00 0.00 O
42
+ ATOM 41 CG LYS A 5 6.386 37.320 19.394 1.00 0.00 C
43
+ ATOM 42 CD LYS A 5 5.804 36.286 18.439 1.00 0.00 C
44
+ ATOM 43 CE LYS A 5 4.630 36.850 17.651 1.00 0.00 C
45
+ ATOM 44 NZ LYS A 5 4.223 35.942 16.537 1.00 0.00 N
46
+ ATOM 45 N SER A 6 7.141 40.482 20.666 1.00 0.00 N
47
+ ATOM 46 CA SER A 6 7.320 41.695 19.875 1.00 0.00 C
48
+ ATOM 47 C SER A 6 8.184 41.431 18.646 1.00 0.00 C
49
+ ATOM 48 CB SER A 6 7.952 42.799 20.724 1.00 0.00 C
50
+ ATOM 49 O SER A 6 9.334 41.005 18.769 1.00 0.00 O
51
+ ATOM 50 OG SER A 6 7.159 43.070 21.868 1.00 0.00 O
52
+ ATOM 51 N VAL A 7 7.667 41.717 17.502 1.00 0.00 N
53
+ ATOM 52 CA VAL A 7 8.377 41.432 16.261 1.00 0.00 C
54
+ ATOM 53 C VAL A 7 9.461 42.483 16.031 1.00 0.00 C
55
+ ATOM 54 CB VAL A 7 7.414 41.388 15.053 1.00 0.00 C
56
+ ATOM 55 O VAL A 7 9.177 43.683 16.011 1.00 0.00 O
57
+ ATOM 56 CG1 VAL A 7 8.185 41.158 13.754 1.00 0.00 C
58
+ ATOM 57 CG2 VAL A 7 6.360 40.300 15.252 1.00 0.00 C
59
+ ATOM 58 N LEU A 8 10.668 42.102 15.846 1.00 0.00 N
60
+ ATOM 59 CA LEU A 8 11.797 42.985 15.575 1.00 0.00 C
61
+ ATOM 60 C LEU A 8 12.092 43.046 14.080 1.00 0.00 C
62
+ ATOM 61 CB LEU A 8 13.040 42.514 16.333 1.00 0.00 C
63
+ ATOM 62 O LEU A 8 12.545 44.074 13.573 1.00 0.00 O
64
+ ATOM 63 CG LEU A 8 12.905 42.402 17.853 1.00 0.00 C
65
+ ATOM 64 CD1 LEU A 8 14.175 41.809 18.455 1.00 0.00 C
66
+ ATOM 65 CD2 LEU A 8 12.603 43.765 18.465 1.00 0.00 C
67
+ ATOM 66 N LYS A 9 11.863 41.977 13.453 1.00 0.00 N
68
+ ATOM 67 CA LYS A 9 12.004 41.830 12.007 1.00 0.00 C
69
+ ATOM 68 C LYS A 9 10.944 40.886 11.445 1.00 0.00 C
70
+ ATOM 69 CB LYS A 9 13.402 41.320 11.653 1.00 0.00 C
71
+ ATOM 70 O LYS A 9 10.819 39.746 11.898 1.00 0.00 O
72
+ ATOM 71 CG LYS A 9 13.652 41.191 10.158 1.00 0.00 C
73
+ ATOM 72 CD LYS A 9 14.997 40.533 9.872 1.00 0.00 C
74
+ ATOM 73 CE LYS A 9 15.148 40.189 8.397 1.00 0.00 C
75
+ ATOM 74 NZ LYS A 9 16.383 39.388 8.140 1.00 0.00 N
76
+ ATOM 75 N LYS A 10 10.281 41.359 10.469 1.00 0.00 N
77
+ ATOM 76 CA LYS A 10 9.234 40.539 9.865 1.00 0.00 C
78
+ ATOM 77 C LYS A 10 9.832 39.401 9.044 1.00 0.00 C
79
+ ATOM 78 CB LYS A 10 8.322 41.397 8.987 1.00 0.00 C
80
+ ATOM 79 O LYS A 10 10.875 39.567 8.409 1.00 0.00 O
81
+ ATOM 80 CG LYS A 10 7.501 42.419 9.758 1.00 0.00 C
82
+ ATOM 81 CD LYS A 10 6.570 43.199 8.838 1.00 0.00 C
83
+ ATOM 82 CE LYS A 10 5.763 44.236 9.606 1.00 0.00 C
84
+ ATOM 83 NZ LYS A 10 4.863 45.016 8.705 1.00 0.00 N
85
+ ATOM 84 N GLY A 11 9.176 38.259 9.071 1.00 0.00 N
86
+ ATOM 85 CA GLY A 11 9.571 37.127 8.246 1.00 0.00 C
87
+ ATOM 86 C GLY A 11 8.900 37.117 6.886 1.00 0.00 C
88
+ ATOM 87 O GLY A 11 8.405 38.148 6.424 1.00 0.00 O
89
+ ATOM 88 N ASP A 12 8.868 35.941 6.212 1.00 0.00 N
90
+ ATOM 89 CA ASP A 12 8.327 35.837 4.860 1.00 0.00 C
91
+ ATOM 90 C ASP A 12 6.804 35.736 4.885 1.00 0.00 C
92
+ ATOM 91 CB ASP A 12 8.922 34.630 4.134 1.00 0.00 C
93
+ ATOM 92 O ASP A 12 6.160 35.705 3.833 1.00 0.00 O
94
+ ATOM 93 CG ASP A 12 8.534 33.305 4.768 1.00 0.00 C
95
+ ATOM 94 OD1 ASP A 12 7.668 33.292 5.669 1.00 0.00 O
96
+ ATOM 95 OD2 ASP A 12 9.101 32.267 4.367 1.00 0.00 O
97
+ ATOM 96 N LYS A 13 6.166 35.604 6.046 1.00 0.00 N
98
+ ATOM 97 CA LYS A 13 4.724 35.602 6.268 1.00 0.00 C
99
+ ATOM 98 C LYS A 13 4.063 34.413 5.576 1.00 0.00 C
100
+ ATOM 99 CB LYS A 13 4.102 36.908 5.773 1.00 0.00 C
101
+ ATOM 100 O LYS A 13 2.835 34.347 5.479 1.00 0.00 O
102
+ ATOM 101 CG LYS A 13 4.510 38.133 6.581 1.00 0.00 C
103
+ ATOM 102 CD LYS A 13 3.748 39.374 6.136 1.00 0.00 C
104
+ ATOM 103 CE LYS A 13 4.129 40.593 6.968 1.00 0.00 C
105
+ ATOM 104 NZ LYS A 13 3.384 41.812 6.536 1.00 0.00 N
106
+ ATOM 105 N THR A 14 4.852 33.468 5.036 1.00 0.00 N
107
+ ATOM 106 CA THR A 14 4.288 32.354 4.281 1.00 0.00 C
108
+ ATOM 107 C THR A 14 4.672 31.021 4.916 1.00 0.00 C
109
+ ATOM 108 CB THR A 14 4.757 32.380 2.814 1.00 0.00 C
110
+ ATOM 109 O THR A 14 3.867 30.087 4.943 1.00 0.00 O
111
+ ATOM 110 CG2 THR A 14 4.192 33.591 2.078 1.00 0.00 C
112
+ ATOM 111 OG1 THR A 14 6.188 32.437 2.777 1.00 0.00 O
113
+ ATOM 112 N ASN A 15 5.825 30.864 5.385 1.00 0.00 N
114
+ ATOM 113 CA ASN A 15 6.331 29.614 5.942 1.00 0.00 C
115
+ ATOM 114 C ASN A 15 6.338 29.641 7.467 1.00 0.00 C
116
+ ATOM 115 CB ASN A 15 7.735 29.319 5.409 1.00 0.00 C
117
+ ATOM 116 O ASN A 15 7.165 30.323 8.076 1.00 0.00 O
118
+ ATOM 117 CG ASN A 15 7.763 29.145 3.903 1.00 0.00 C
119
+ ATOM 118 ND2 ASN A 15 8.543 29.978 3.224 1.00 0.00 N
120
+ ATOM 119 OD1 ASN A 15 7.089 28.269 3.354 1.00 0.00 O
121
+ ATOM 120 N PHE A 16 5.399 28.943 8.046 1.00 0.00 N
122
+ ATOM 121 CA PHE A 16 5.303 28.782 9.493 1.00 0.00 C
123
+ ATOM 122 C PHE A 16 5.609 27.346 9.900 1.00 0.00 C
124
+ ATOM 123 CB PHE A 16 3.909 29.182 9.988 1.00 0.00 C
125
+ ATOM 124 O PHE A 16 5.243 26.404 9.194 1.00 0.00 O
126
+ ATOM 125 CG PHE A 16 3.600 30.645 9.817 1.00 0.00 C
127
+ ATOM 126 CD1 PHE A 16 3.872 31.550 10.835 1.00 0.00 C
128
+ ATOM 127 CD2 PHE A 16 3.039 31.115 8.637 1.00 0.00 C
129
+ ATOM 128 CE1 PHE A 16 3.588 32.905 10.681 1.00 0.00 C
130
+ ATOM 129 CE2 PHE A 16 2.751 32.467 8.475 1.00 0.00 C
131
+ ATOM 130 CZ PHE A 16 3.026 33.360 9.498 1.00 0.00 C
132
+ ATOM 131 N PRO A 17 6.373 27.220 11.007 1.00 0.00 N
133
+ ATOM 132 CA PRO A 17 6.576 25.849 11.481 1.00 0.00 C
134
+ ATOM 133 C PRO A 17 5.292 25.210 12.006 1.00 0.00 C
135
+ ATOM 134 CB PRO A 17 7.603 26.013 12.604 1.00 0.00 C
136
+ ATOM 135 O PRO A 17 4.425 25.906 12.540 1.00 0.00 O
137
+ ATOM 136 CG PRO A 17 7.467 27.437 13.040 1.00 0.00 C
138
+ ATOM 137 CD PRO A 17 6.967 28.246 11.878 1.00 0.00 C
139
+ ATOM 138 N LYS A 18 5.196 23.907 11.904 1.00 0.00 N
140
+ ATOM 139 CA LYS A 18 4.180 23.055 12.515 1.00 0.00 C
141
+ ATOM 140 C LYS A 18 4.781 22.186 13.617 1.00 0.00 C
142
+ ATOM 141 CB LYS A 18 3.512 22.173 11.460 1.00 0.00 C
143
+ ATOM 142 O LYS A 18 5.990 21.945 13.635 1.00 0.00 O
144
+ ATOM 143 CG LYS A 18 2.859 22.951 10.327 1.00 0.00 C
145
+ ATOM 144 CD LYS A 18 2.247 22.019 9.289 1.00 0.00 C
146
+ ATOM 145 CE LYS A 18 1.669 22.794 8.113 1.00 0.00 C
147
+ ATOM 146 NZ LYS A 18 1.016 21.889 7.120 1.00 0.00 N
148
+ ATOM 147 N LYS A 19 3.910 21.782 14.447 1.00 0.00 N
149
+ ATOM 148 CA LYS A 19 4.374 20.921 15.532 1.00 0.00 C
150
+ ATOM 149 C LYS A 19 5.185 19.746 14.992 1.00 0.00 C
151
+ ATOM 150 CB LYS A 19 3.191 20.408 16.353 1.00 0.00 C
152
+ ATOM 151 O LYS A 19 4.742 19.048 14.078 1.00 0.00 O
153
+ ATOM 152 CG LYS A 19 3.589 19.738 17.660 1.00 0.00 C
154
+ ATOM 153 CD LYS A 19 2.368 19.351 18.485 1.00 0.00 C
155
+ ATOM 154 CE LYS A 19 2.763 18.634 19.768 1.00 0.00 C
156
+ ATOM 155 NZ LYS A 19 1.570 18.273 20.592 1.00 0.00 N
157
+ ATOM 156 N GLY A 20 6.424 19.584 15.525 1.00 0.00 N
158
+ ATOM 157 CA GLY A 20 7.273 18.470 15.134 1.00 0.00 C
159
+ ATOM 158 C GLY A 20 8.317 18.849 14.102 1.00 0.00 C
160
+ ATOM 159 O GLY A 20 9.221 18.064 13.808 1.00 0.00 O
161
+ ATOM 160 N ASP A 21 8.108 20.037 13.491 1.00 0.00 N
162
+ ATOM 161 CA ASP A 21 9.115 20.505 12.542 1.00 0.00 C
163
+ ATOM 162 C ASP A 21 10.435 20.809 13.249 1.00 0.00 C
164
+ ATOM 163 CB ASP A 21 8.618 21.746 11.800 1.00 0.00 C
165
+ ATOM 164 O ASP A 21 10.445 21.165 14.429 1.00 0.00 O
166
+ ATOM 165 CG ASP A 21 7.595 21.423 10.723 1.00 0.00 C
167
+ ATOM 166 OD1 ASP A 21 7.454 20.238 10.352 1.00 0.00 O
168
+ ATOM 167 OD2 ASP A 21 6.927 22.362 10.241 1.00 0.00 O
169
+ ATOM 168 N VAL A 22 11.555 20.607 12.529 1.00 0.00 N
170
+ ATOM 169 CA VAL A 22 12.858 21.055 13.009 1.00 0.00 C
171
+ ATOM 170 C VAL A 22 13.076 22.516 12.625 1.00 0.00 C
172
+ ATOM 171 CB VAL A 22 14.001 20.180 12.449 1.00 0.00 C
173
+ ATOM 172 O VAL A 22 13.015 22.869 11.444 1.00 0.00 O
174
+ ATOM 173 CG1 VAL A 22 15.357 20.690 12.932 1.00 0.00 C
175
+ ATOM 174 CG2 VAL A 22 13.802 18.720 12.853 1.00 0.00 C
176
+ ATOM 175 N VAL A 23 13.314 23.295 13.637 1.00 0.00 N
177
+ ATOM 176 CA VAL A 23 13.552 24.714 13.387 1.00 0.00 C
178
+ ATOM 177 C VAL A 23 15.001 25.060 13.719 1.00 0.00 C
179
+ ATOM 178 CB VAL A 23 12.590 25.603 14.206 1.00 0.00 C
180
+ ATOM 179 O VAL A 23 15.637 24.385 14.532 1.00 0.00 O
181
+ ATOM 180 CG1 VAL A 23 11.139 25.337 13.810 1.00 0.00 C
182
+ ATOM 181 CG2 VAL A 23 12.790 25.369 15.702 1.00 0.00 C
183
+ ATOM 182 N HIS A 24 15.487 26.039 13.051 1.00 0.00 N
184
+ ATOM 183 CA HIS A 24 16.837 26.557 13.240 1.00 0.00 C
185
+ ATOM 184 C HIS A 24 16.809 28.026 13.652 1.00 0.00 C
186
+ ATOM 185 CB HIS A 24 17.661 26.386 11.962 1.00 0.00 C
187
+ ATOM 186 O HIS A 24 16.250 28.864 12.942 1.00 0.00 O
188
+ ATOM 187 CG HIS A 24 17.632 24.996 11.412 1.00 0.00 C
189
+ ATOM 188 CD2 HIS A 24 16.755 24.388 10.579 1.00 0.00 C
190
+ ATOM 189 ND1 HIS A 24 18.592 24.056 11.715 1.00 0.00 N
191
+ ATOM 190 CE1 HIS A 24 18.307 22.926 11.090 1.00 0.00 C
192
+ ATOM 191 NE2 HIS A 24 17.197 23.101 10.393 1.00 0.00 N
193
+ ATOM 192 N CYS A 25 17.459 28.311 14.784 1.00 0.00 N
194
+ ATOM 193 CA CYS A 25 17.269 29.648 15.336 1.00 0.00 C
195
+ ATOM 194 C CYS A 25 18.588 30.224 15.836 1.00 0.00 C
196
+ ATOM 195 CB CYS A 25 16.250 29.617 16.476 1.00 0.00 C
197
+ ATOM 196 O CYS A 25 19.413 29.502 16.396 1.00 0.00 O
198
+ ATOM 197 SG CYS A 25 14.619 29.024 15.977 1.00 0.00 S
199
+ ATOM 198 N TRP A 26 18.770 31.495 15.570 1.00 0.00 N
200
+ ATOM 199 CA TRP A 26 19.700 32.315 16.338 1.00 0.00 C
201
+ ATOM 200 C TRP A 26 19.011 32.932 17.550 1.00 0.00 C
202
+ ATOM 201 CB TRP A 26 20.298 33.417 15.459 1.00 0.00 C
203
+ ATOM 202 O TRP A 26 17.844 33.324 17.474 1.00 0.00 O
204
+ ATOM 203 CG TRP A 26 21.063 32.904 14.275 1.00 0.00 C
205
+ ATOM 204 CD1 TRP A 26 20.736 33.054 12.956 1.00 0.00 C
206
+ ATOM 205 CD2 TRP A 26 22.279 32.153 14.304 1.00 0.00 C
207
+ ATOM 206 CE2 TRP A 26 22.637 31.882 12.965 1.00 0.00 C
208
+ ATOM 207 CE3 TRP A 26 23.105 31.683 15.335 1.00 0.00 C
209
+ ATOM 208 NE1 TRP A 26 21.679 32.442 12.162 1.00 0.00 N
210
+ ATOM 209 CH2 TRP A 26 24.574 30.711 13.656 1.00 0.00 C
211
+ ATOM 210 CZ2 TRP A 26 23.784 31.160 12.629 1.00 0.00 C
212
+ ATOM 211 CZ3 TRP A 26 24.247 30.965 14.999 1.00 0.00 C
213
+ ATOM 212 N TYR A 27 19.817 33.050 18.701 1.00 0.00 N
214
+ ATOM 213 CA TYR A 27 19.107 33.621 19.841 1.00 0.00 C
215
+ ATOM 214 C TYR A 27 20.083 34.209 20.851 1.00 0.00 C
216
+ ATOM 215 CB TYR A 27 18.233 32.560 20.516 1.00 0.00 C
217
+ ATOM 216 O TYR A 27 21.263 33.851 20.866 1.00 0.00 O
218
+ ATOM 217 CG TYR A 27 19.020 31.502 21.251 1.00 0.00 C
219
+ ATOM 218 CD1 TYR A 27 19.546 30.403 20.579 1.00 0.00 C
220
+ ATOM 219 CD2 TYR A 27 19.238 31.601 22.622 1.00 0.00 C
221
+ ATOM 220 CE1 TYR A 27 20.270 29.425 21.253 1.00 0.00 C
222
+ ATOM 221 CE2 TYR A 27 19.961 30.630 23.306 1.00 0.00 C
223
+ ATOM 222 OH TYR A 27 21.189 28.583 23.287 1.00 0.00 O
224
+ ATOM 223 CZ TYR A 27 20.473 29.548 22.614 1.00 0.00 C
225
+ ATOM 224 N THR A 28 19.538 35.050 21.642 1.00 0.00 N
226
+ ATOM 225 CA THR A 28 20.157 35.583 22.850 1.00 0.00 C
227
+ ATOM 226 C THR A 28 19.148 35.637 23.994 1.00 0.00 C
228
+ ATOM 227 CB THR A 28 20.740 36.987 22.608 1.00 0.00 C
229
+ ATOM 228 O THR A 28 18.061 36.198 23.844 1.00 0.00 O
230
+ ATOM 229 CG2 THR A 28 21.397 37.535 23.871 1.00 0.00 C
231
+ ATOM 230 OG1 THR A 28 21.718 36.917 21.564 1.00 0.00 O
232
+ ATOM 231 N GLY A 29 19.533 35.093 25.080 1.00 0.00 N
233
+ ATOM 232 CA GLY A 29 18.703 35.104 26.274 1.00 0.00 C
234
+ ATOM 233 C GLY A 29 19.277 35.956 27.391 1.00 0.00 C
235
+ ATOM 234 O GLY A 29 20.462 35.852 27.712 1.00 0.00 O
236
+ ATOM 235 N THR A 30 18.398 36.697 28.002 1.00 0.00 N
237
+ ATOM 236 CA THR A 30 18.827 37.612 29.055 1.00 0.00 C
238
+ ATOM 237 C THR A 30 17.922 37.491 30.277 1.00 0.00 C
239
+ ATOM 238 CB THR A 30 18.833 39.069 28.560 1.00 0.00 C
240
+ ATOM 239 O THR A 30 16.735 37.182 30.149 1.00 0.00 O
241
+ ATOM 240 CG2 THR A 30 19.849 39.265 27.439 1.00 0.00 C
242
+ ATOM 241 OG1 THR A 30 17.529 39.409 28.073 1.00 0.00 O
243
+ ATOM 242 N LEU A 31 18.546 37.743 31.408 1.00 0.00 N
244
+ ATOM 243 CA LEU A 31 17.809 37.849 32.662 1.00 0.00 C
245
+ ATOM 244 C LEU A 31 17.256 39.258 32.851 1.00 0.00 C
246
+ ATOM 245 CB LEU A 31 18.709 37.478 33.845 1.00 0.00 C
247
+ ATOM 246 O LEU A 31 17.524 40.148 32.041 1.00 0.00 O
248
+ ATOM 247 CG LEU A 31 19.268 36.055 33.851 1.00 0.00 C
249
+ ATOM 248 CD1 LEU A 31 20.265 35.883 34.992 1.00 0.00 C
250
+ ATOM 249 CD2 LEU A 31 18.138 35.037 33.962 1.00 0.00 C
251
+ ATOM 250 N GLN A 32 16.539 39.374 33.853 1.00 0.00 N
252
+ ATOM 251 CA GLN A 32 15.890 40.658 34.098 1.00 0.00 C
253
+ ATOM 252 C GLN A 32 16.921 41.763 34.317 1.00 0.00 C
254
+ ATOM 253 CB GLN A 32 14.955 40.567 35.304 1.00 0.00 C
255
+ ATOM 254 O GLN A 32 16.685 42.918 33.959 1.00 0.00 O
256
+ ATOM 255 CG GLN A 32 13.683 39.772 35.037 1.00 0.00 C
257
+ ATOM 256 CD GLN A 32 12.697 39.838 36.189 1.00 0.00 C
258
+ ATOM 257 NE2 GLN A 32 11.455 40.201 35.887 1.00 0.00 N
259
+ ATOM 258 OE1 GLN A 32 13.049 39.564 37.341 1.00 0.00 O
260
+ ATOM 259 N ASP A 33 18.036 41.399 34.825 1.00 0.00 N
261
+ ATOM 260 CA ASP A 33 19.042 42.420 35.101 1.00 0.00 C
262
+ ATOM 261 C ASP A 33 19.869 42.727 33.855 1.00 0.00 C
263
+ ATOM 262 CB ASP A 33 19.956 41.978 36.245 1.00 0.00 C
264
+ ATOM 263 O ASP A 33 20.824 43.504 33.913 1.00 0.00 O
265
+ ATOM 264 CG ASP A 33 20.751 40.724 35.918 1.00 0.00 C
266
+ ATOM 265 OD1 ASP A 33 20.602 40.183 34.801 1.00 0.00 O
267
+ ATOM 266 OD2 ASP A 33 21.529 40.274 36.785 1.00 0.00 O
268
+ ATOM 267 N GLY A 34 19.487 42.110 32.715 1.00 0.00 N
269
+ ATOM 268 CA GLY A 34 20.181 42.382 31.467 1.00 0.00 C
270
+ ATOM 269 C GLY A 34 21.309 41.406 31.187 1.00 0.00 C
271
+ ATOM 270 O GLY A 34 21.919 41.445 30.117 1.00 0.00 O
272
+ ATOM 271 N THR A 35 21.614 40.541 32.117 1.00 0.00 N
273
+ ATOM 272 CA THR A 35 22.696 39.574 31.966 1.00 0.00 C
274
+ ATOM 273 C THR A 35 22.358 38.548 30.888 1.00 0.00 C
275
+ ATOM 274 CB THR A 35 22.989 38.851 33.294 1.00 0.00 C
276
+ ATOM 275 O THR A 35 21.284 37.945 30.914 1.00 0.00 O
277
+ ATOM 276 CG2 THR A 35 24.158 37.883 33.147 1.00 0.00 C
278
+ ATOM 277 OG1 THR A 35 23.310 39.821 34.298 1.00 0.00 O
279
+ ATOM 278 N VAL A 36 23.239 38.451 29.946 1.00 0.00 N
280
+ ATOM 279 CA VAL A 36 23.087 37.400 28.945 1.00 0.00 C
281
+ ATOM 280 C VAL A 36 23.456 36.049 29.554 1.00 0.00 C
282
+ ATOM 281 CB VAL A 36 23.953 37.676 27.696 1.00 0.00 C
283
+ ATOM 282 O VAL A 36 24.599 35.838 29.965 1.00 0.00 O
284
+ ATOM 283 CG1 VAL A 36 23.853 36.519 26.703 1.00 0.00 C
285
+ ATOM 284 CG2 VAL A 36 23.534 38.989 27.036 1.00 0.00 C
286
+ ATOM 285 N PHE A 37 22.397 35.207 29.644 1.00 0.00 N
287
+ ATOM 286 CA PHE A 37 22.711 33.917 30.246 1.00 0.00 C
288
+ ATOM 287 C PHE A 37 22.997 32.873 29.174 1.00 0.00 C
289
+ ATOM 288 CB PHE A 37 21.562 33.447 31.144 1.00 0.00 C
290
+ ATOM 289 O PHE A 37 23.588 31.830 29.457 1.00 0.00 O
291
+ ATOM 290 CG PHE A 37 20.318 33.066 30.388 1.00 0.00 C
292
+ ATOM 291 CD1 PHE A 37 19.292 33.984 30.201 1.00 0.00 C
293
+ ATOM 292 CD2 PHE A 37 20.175 31.787 29.862 1.00 0.00 C
294
+ ATOM 293 CE1 PHE A 37 18.140 33.633 29.501 1.00 0.00 C
295
+ ATOM 294 CE2 PHE A 37 19.026 31.430 29.162 1.00 0.00 C
296
+ ATOM 295 CZ PHE A 37 18.010 32.354 28.984 1.00 0.00 C
297
+ ATOM 296 N ASP A 38 22.586 33.055 27.967 1.00 0.00 N
298
+ ATOM 297 CA ASP A 38 22.827 32.112 26.881 1.00 0.00 C
299
+ ATOM 298 C ASP A 38 22.686 32.792 25.521 1.00 0.00 C
300
+ ATOM 299 CB ASP A 38 21.867 30.924 26.978 1.00 0.00 C
301
+ ATOM 300 O ASP A 38 21.867 33.698 25.356 1.00 0.00 O
302
+ ATOM 301 CG ASP A 38 22.362 29.699 26.229 1.00 0.00 C
303
+ ATOM 302 OD1 ASP A 38 23.537 29.678 25.800 1.00 0.00 O
304
+ ATOM 303 OD2 ASP A 38 21.570 28.746 26.063 1.00 0.00 O
305
+ ATOM 304 N THR A 39 23.510 32.334 24.589 1.00 0.00 N
306
+ ATOM 305 CA THR A 39 23.417 32.843 23.225 1.00 0.00 C
307
+ ATOM 306 C THR A 39 24.191 31.950 22.260 1.00 0.00 C
308
+ ATOM 307 CB THR A 39 23.946 34.286 23.131 1.00 0.00 C
309
+ ATOM 308 O THR A 39 25.198 31.346 22.636 1.00 0.00 O
310
+ ATOM 309 CG2 THR A 39 25.418 34.360 23.525 1.00 0.00 C
311
+ ATOM 310 OG1 THR A 39 23.800 34.756 21.785 1.00 0.00 O
312
+ ATOM 311 N ASN A 40 23.631 31.855 21.059 1.00 0.00 N
313
+ ATOM 312 CA ASN A 40 24.411 31.152 20.046 1.00 0.00 C
314
+ ATOM 313 C ASN A 40 24.873 32.096 18.940 1.00 0.00 C
315
+ ATOM 314 CB ASN A 40 23.601 29.996 19.454 1.00 0.00 C
316
+ ATOM 315 O ASN A 40 25.215 31.653 17.843 1.00 0.00 O
317
+ ATOM 316 CG ASN A 40 22.350 30.465 18.739 1.00 0.00 C
318
+ ATOM 317 ND2 ASN A 40 21.645 29.535 18.105 1.00 0.00 N
319
+ ATOM 318 OD1 ASN A 40 22.019 31.654 18.754 1.00 0.00 O
320
+ ATOM 319 N ILE A 41 24.598 33.341 19.295 1.00 0.00 N
321
+ ATOM 320 CA ILE A 41 25.115 34.365 18.394 1.00 0.00 C
322
+ ATOM 321 C ILE A 41 26.550 34.715 18.780 1.00 0.00 C
323
+ ATOM 322 CB ILE A 41 24.231 35.632 18.411 1.00 0.00 C
324
+ ATOM 323 O ILE A 41 26.835 35.000 19.945 1.00 0.00 O
325
+ ATOM 324 CG1 ILE A 41 22.787 35.281 18.032 1.00 0.00 C
326
+ ATOM 325 CG2 ILE A 41 24.799 36.700 17.472 1.00 0.00 C
327
+ ATOM 326 CD1 ILE A 41 21.809 36.437 18.187 1.00 0.00 C
328
+ ATOM 327 N GLN A 42 27.372 34.395 17.966 1.00 0.00 N
329
+ ATOM 328 CA GLN A 42 28.778 34.713 18.194 1.00 0.00 C
330
+ ATOM 329 C GLN A 42 29.118 36.108 17.677 1.00 0.00 C
331
+ ATOM 330 CB GLN A 42 29.680 33.672 17.526 1.00 0.00 C
332
+ ATOM 331 O GLN A 42 28.709 36.485 16.577 1.00 0.00 O
333
+ ATOM 332 CG GLN A 42 29.575 32.284 18.141 1.00 0.00 C
334
+ ATOM 333 CD GLN A 42 30.847 31.472 17.975 1.00 0.00 C
335
+ ATOM 334 NE2 GLN A 42 30.904 30.319 18.633 1.00 0.00 N
336
+ ATOM 335 OE1 GLN A 42 31.769 31.876 17.260 1.00 0.00 O
337
+ ATOM 336 N THR A 43 29.370 37.067 18.572 1.00 0.00 N
338
+ ATOM 337 CA THR A 43 29.645 38.467 18.265 1.00 0.00 C
339
+ ATOM 338 C THR A 43 31.069 38.635 17.743 1.00 0.00 C
340
+ ATOM 339 CB THR A 43 29.438 39.362 19.501 1.00 0.00 C
341
+ ATOM 340 O THR A 43 31.381 39.629 17.084 1.00 0.00 O
342
+ ATOM 341 CG2 THR A 43 27.967 39.419 19.898 1.00 0.00 C
343
+ ATOM 342 OG1 THR A 43 30.198 38.837 20.596 1.00 0.00 O
344
+ ATOM 343 N SER A 44 31.967 37.778 18.014 1.00 0.00 N
345
+ ATOM 344 CA SER A 44 33.329 38.000 17.538 1.00 0.00 C
346
+ ATOM 345 C SER A 44 33.498 37.518 16.101 1.00 0.00 C
347
+ ATOM 346 CB SER A 44 34.335 37.290 18.444 1.00 0.00 C
348
+ ATOM 347 O SER A 44 32.906 36.513 15.704 1.00 0.00 O
349
+ ATOM 348 OG SER A 44 34.271 35.886 18.264 1.00 0.00 O
350
+ ATOM 349 N ALA A 45 33.809 38.441 15.082 1.00 0.00 N
351
+ ATOM 350 CA ALA A 45 34.044 38.167 13.667 1.00 0.00 C
352
+ ATOM 351 C ALA A 45 34.716 36.810 13.475 1.00 0.00 C
353
+ ATOM 352 CB ALA A 45 34.895 39.271 13.044 1.00 0.00 C
354
+ ATOM 353 O ALA A 45 34.378 36.068 12.549 1.00 0.00 O
355
+ ATOM 354 N LYS A 46 35.808 36.503 14.194 1.00 0.00 N
356
+ ATOM 355 CA LYS A 46 36.582 35.290 13.947 1.00 0.00 C
357
+ ATOM 356 C LYS A 46 35.736 34.041 14.184 1.00 0.00 C
358
+ ATOM 357 CB LYS A 46 37.825 35.257 14.836 1.00 0.00 C
359
+ ATOM 358 O LYS A 46 35.884 33.042 13.478 1.00 0.00 O
360
+ ATOM 359 CG LYS A 46 39.030 35.972 14.244 1.00 0.00 C
361
+ ATOM 360 CD LYS A 46 40.267 35.801 15.116 1.00 0.00 C
362
+ ATOM 361 CE LYS A 46 41.454 36.578 14.563 1.00 0.00 C
363
+ ATOM 362 NZ LYS A 46 42.663 36.432 15.426 1.00 0.00 N
364
+ ATOM 363 N LYS A 47 34.767 34.021 14.938 1.00 0.00 N
365
+ ATOM 364 CA LYS A 47 34.020 32.837 15.352 1.00 0.00 C
366
+ ATOM 365 C LYS A 47 32.641 32.801 14.701 1.00 0.00 C
367
+ ATOM 366 CB LYS A 47 33.884 32.794 16.875 1.00 0.00 C
368
+ ATOM 367 O LYS A 47 31.909 31.818 14.839 1.00 0.00 O
369
+ ATOM 368 CG LYS A 47 35.164 32.409 17.601 1.00 0.00 C
370
+ ATOM 369 CD LYS A 47 34.912 32.157 19.082 1.00 0.00 C
371
+ ATOM 370 CE LYS A 47 36.202 31.821 19.820 1.00 0.00 C
372
+ ATOM 371 NZ LYS A 47 35.967 31.617 21.281 1.00 0.00 N
373
+ ATOM 372 N LYS A 48 32.339 33.819 13.908 1.00 0.00 N
374
+ ATOM 373 CA LYS A 48 31.090 33.785 13.153 1.00 0.00 C
375
+ ATOM 374 C LYS A 48 31.059 32.598 12.194 1.00 0.00 C
376
+ ATOM 375 CB LYS A 48 30.894 35.090 12.380 1.00 0.00 C
377
+ ATOM 376 O LYS A 48 30.000 32.012 11.957 1.00 0.00 O
378
+ ATOM 377 CG LYS A 48 30.191 36.181 13.173 1.00 0.00 C
379
+ ATOM 378 CD LYS A 48 29.871 37.389 12.302 1.00 0.00 C
380
+ ATOM 379 CE LYS A 48 29.199 38.496 13.103 1.00 0.00 C
381
+ ATOM 380 NZ LYS A 48 28.877 39.679 12.251 1.00 0.00 N
382
+ ATOM 381 N LYS A 49 32.213 32.237 11.702 1.00 0.00 N
383
+ ATOM 382 CA LYS A 49 32.178 31.282 10.598 1.00 0.00 C
384
+ ATOM 383 C LYS A 49 31.744 29.900 11.080 1.00 0.00 C
385
+ ATOM 384 CB LYS A 49 33.548 31.195 9.921 1.00 0.00 C
386
+ ATOM 385 O LYS A 49 31.138 29.136 10.325 1.00 0.00 O
387
+ ATOM 386 CG LYS A 49 33.693 32.095 8.703 1.00 0.00 C
388
+ ATOM 387 CD LYS A 49 35.008 31.843 7.976 1.00 0.00 C
389
+ ATOM 388 CE LYS A 49 35.159 32.749 6.761 1.00 0.00 C
390
+ ATOM 389 NZ LYS A 49 36.439 32.494 6.036 1.00 0.00 N
391
+ ATOM 390 N ASN A 50 31.803 29.711 12.384 1.00 0.00 N
392
+ ATOM 391 CA ASN A 50 31.492 28.370 12.867 1.00 0.00 C
393
+ ATOM 392 C ASN A 50 30.207 28.354 13.689 1.00 0.00 C
394
+ ATOM 393 CB ASN A 50 32.656 27.812 13.690 1.00 0.00 C
395
+ ATOM 394 O ASN A 50 29.842 27.324 14.260 1.00 0.00 O
396
+ ATOM 395 CG ASN A 50 33.900 27.577 12.857 1.00 0.00 C
397
+ ATOM 396 ND2 ASN A 50 35.061 27.611 13.502 1.00 0.00 N
398
+ ATOM 397 OD1 ASN A 50 33.820 27.368 11.644 1.00 0.00 O
399
+ ATOM 398 N ALA A 51 29.557 29.482 13.731 1.00 0.00 N
400
+ ATOM 399 CA ALA A 51 28.344 29.517 14.545 1.00 0.00 C
401
+ ATOM 400 C ALA A 51 27.196 28.793 13.848 1.00 0.00 C
402
+ ATOM 401 CB ALA A 51 27.952 30.959 14.853 1.00 0.00 C
403
+ ATOM 402 O ALA A 51 27.051 28.878 12.626 1.00 0.00 O
404
+ ATOM 403 N LYS A 52 26.624 27.965 14.531 1.00 0.00 N
405
+ ATOM 404 CA LYS A 52 25.494 27.201 14.012 1.00 0.00 C
406
+ ATOM 405 C LYS A 52 24.208 27.545 14.759 1.00 0.00 C
407
+ ATOM 406 CB LYS A 52 25.770 25.701 14.107 1.00 0.00 C
408
+ ATOM 407 O LYS A 52 24.223 27.727 15.978 1.00 0.00 O
409
+ ATOM 408 CG LYS A 52 26.938 25.231 13.252 1.00 0.00 C
410
+ ATOM 409 CD LYS A 52 27.149 23.726 13.372 1.00 0.00 C
411
+ ATOM 410 CE LYS A 52 28.348 23.262 12.557 1.00 0.00 C
412
+ ATOM 411 NZ LYS A 52 28.558 21.789 12.670 1.00 0.00 N
413
+ ATOM 412 N PRO A 53 23.168 27.719 13.963 1.00 0.00 N
414
+ ATOM 413 CA PRO A 53 21.894 27.931 14.655 1.00 0.00 C
415
+ ATOM 414 C PRO A 53 21.503 26.754 15.546 1.00 0.00 C
416
+ ATOM 415 CB PRO A 53 20.894 28.103 13.508 1.00 0.00 C
417
+ ATOM 416 O PRO A 53 21.927 25.622 15.301 1.00 0.00 O
418
+ ATOM 417 CG PRO A 53 21.735 28.414 12.312 1.00 0.00 C
419
+ ATOM 418 CD PRO A 53 23.100 27.824 12.521 1.00 0.00 C
420
+ ATOM 419 N LEU A 54 20.814 27.050 16.623 1.00 0.00 N
421
+ ATOM 420 CA LEU A 54 20.212 26.021 17.465 1.00 0.00 C
422
+ ATOM 421 C LEU A 54 19.056 25.336 16.744 1.00 0.00 C
423
+ ATOM 422 CB LEU A 54 19.722 26.626 18.782 1.00 0.00 C
424
+ ATOM 423 O LEU A 54 18.128 26.002 16.279 1.00 0.00 O
425
+ ATOM 424 CG LEU A 54 19.000 25.674 19.737 1.00 0.00 C
426
+ ATOM 425 CD1 LEU A 54 19.960 24.602 20.244 1.00 0.00 C
427
+ ATOM 426 CD2 LEU A 54 18.390 26.446 20.903 1.00 0.00 C
428
+ ATOM 427 N SER A 55 19.208 23.970 16.585 1.00 0.00 N
429
+ ATOM 428 CA SER A 55 18.187 23.196 15.886 1.00 0.00 C
430
+ ATOM 429 C SER A 55 17.428 22.287 16.847 1.00 0.00 C
431
+ ATOM 430 CB SER A 55 18.816 22.360 14.770 1.00 0.00 C
432
+ ATOM 431 O SER A 55 18.035 21.613 17.682 1.00 0.00 O
433
+ ATOM 432 OG SER A 55 19.537 23.184 13.870 1.00 0.00 O
434
+ ATOM 433 N PHE A 56 16.127 22.254 16.755 1.00 0.00 N
435
+ ATOM 434 CA PHE A 56 15.312 21.401 17.610 1.00 0.00 C
436
+ ATOM 435 C PHE A 56 13.918 21.217 17.021 1.00 0.00 C
437
+ ATOM 436 CB PHE A 56 15.211 21.992 19.020 1.00 0.00 C
438
+ ATOM 437 O PHE A 56 13.487 22.001 16.173 1.00 0.00 O
439
+ ATOM 438 CG PHE A 56 14.608 23.370 19.060 1.00 0.00 C
440
+ ATOM 439 CD1 PHE A 56 15.393 24.493 18.832 1.00 0.00 C
441
+ ATOM 440 CD2 PHE A 56 13.256 23.541 19.326 1.00 0.00 C
442
+ ATOM 441 CE1 PHE A 56 14.837 25.771 18.868 1.00 0.00 C
443
+ ATOM 442 CE2 PHE A 56 12.694 24.814 19.364 1.00 0.00 C
444
+ ATOM 443 CZ PHE A 56 13.486 25.928 19.136 1.00 0.00 C
445
+ ATOM 444 N LYS A 57 13.243 20.176 17.399 1.00 0.00 N
446
+ ATOM 445 CA LYS A 57 11.846 19.975 17.025 1.00 0.00 C
447
+ ATOM 446 C LYS A 57 10.921 20.860 17.857 1.00 0.00 C
448
+ ATOM 447 CB LYS A 57 11.452 18.507 17.187 1.00 0.00 C
449
+ ATOM 448 O LYS A 57 10.937 20.797 19.088 1.00 0.00 O
450
+ ATOM 449 CG LYS A 57 12.108 17.576 16.177 1.00 0.00 C
451
+ ATOM 450 CD LYS A 57 11.614 16.143 16.334 1.00 0.00 C
452
+ ATOM 451 CE LYS A 57 12.299 15.204 15.352 1.00 0.00 C
453
+ ATOM 452 NZ LYS A 57 11.830 13.795 15.514 1.00 0.00 N
454
+ ATOM 453 N VAL A 58 10.133 21.596 17.215 1.00 0.00 N
455
+ ATOM 454 CA VAL A 58 9.311 22.593 17.892 1.00 0.00 C
456
+ ATOM 455 C VAL A 58 7.957 21.988 18.256 1.00 0.00 C
457
+ ATOM 456 CB VAL A 58 9.114 23.854 17.019 1.00 0.00 C
458
+ ATOM 457 O VAL A 58 7.442 21.128 17.537 1.00 0.00 O
459
+ ATOM 458 CG1 VAL A 58 8.301 23.523 15.769 1.00 0.00 C
460
+ ATOM 459 CG2 VAL A 58 8.434 24.958 17.825 1.00 0.00 C
461
+ ATOM 460 N GLY A 59 7.426 22.438 19.335 1.00 0.00 N
462
+ ATOM 461 CA GLY A 59 6.057 22.134 19.721 1.00 0.00 C
463
+ ATOM 462 C GLY A 59 5.919 20.797 20.425 1.00 0.00 C
464
+ ATOM 463 O GLY A 59 4.805 20.336 20.679 1.00 0.00 O
465
+ ATOM 464 N VAL A 60 7.078 20.126 20.706 1.00 0.00 N
466
+ ATOM 465 CA VAL A 60 6.993 18.772 21.245 1.00 0.00 C
467
+ ATOM 466 C VAL A 60 7.624 18.730 22.634 1.00 0.00 C
468
+ ATOM 467 CB VAL A 60 7.678 17.747 20.316 1.00 0.00 C
469
+ ATOM 468 O VAL A 60 7.897 17.651 23.167 1.00 0.00 O
470
+ ATOM 469 CG1 VAL A 60 6.945 17.654 18.980 1.00 0.00 C
471
+ ATOM 470 CG2 VAL A 60 9.144 18.118 20.101 1.00 0.00 C
472
+ ATOM 471 N GLY A 61 7.912 19.858 23.286 1.00 0.00 N
473
+ ATOM 472 CA GLY A 61 8.367 19.934 24.666 1.00 0.00 C
474
+ ATOM 473 C GLY A 61 9.870 19.787 24.808 1.00 0.00 C
475
+ ATOM 474 O GLY A 61 10.363 19.391 25.865 1.00 0.00 O
476
+ ATOM 475 N LYS A 62 10.651 20.058 23.647 1.00 0.00 N
477
+ ATOM 476 CA LYS A 62 12.102 19.908 23.697 1.00 0.00 C
478
+ ATOM 477 C LYS A 62 12.768 21.176 24.226 1.00 0.00 C
479
+ ATOM 478 CB LYS A 62 12.656 19.564 22.314 1.00 0.00 C
480
+ ATOM 479 O LYS A 62 13.948 21.163 24.579 1.00 0.00 O
481
+ ATOM 480 CG LYS A 62 12.228 18.198 21.798 1.00 0.00 C
482
+ ATOM 481 CD LYS A 62 12.832 17.073 22.629 1.00 0.00 C
483
+ ATOM 482 CE LYS A 62 12.471 15.705 22.066 1.00 0.00 C
484
+ ATOM 483 NZ LYS A 62 12.970 14.599 22.935 1.00 0.00 N
485
+ ATOM 484 N VAL A 63 11.991 22.221 24.293 1.00 0.00 N
486
+ ATOM 485 CA VAL A 63 12.439 23.501 24.833 1.00 0.00 C
487
+ ATOM 486 C VAL A 63 11.368 24.074 25.758 1.00 0.00 C
488
+ ATOM 487 CB VAL A 63 12.766 24.509 23.709 1.00 0.00 C
489
+ ATOM 488 O VAL A 63 10.267 23.525 25.859 1.00 0.00 O
490
+ ATOM 489 CG1 VAL A 63 13.961 24.029 22.885 1.00 0.00 C
491
+ ATOM 490 CG2 VAL A 63 11.547 24.723 22.813 1.00 0.00 C
492
+ ATOM 491 N ILE A 64 11.805 25.158 26.466 1.00 0.00 N
493
+ ATOM 492 CA ILE A 64 10.828 25.742 27.380 1.00 0.00 C
494
+ ATOM 493 C ILE A 64 9.541 26.061 26.624 1.00 0.00 C
495
+ ATOM 494 CB ILE A 64 11.382 27.015 28.058 1.00 0.00 C
496
+ ATOM 495 O ILE A 64 9.571 26.335 25.421 1.00 0.00 O
497
+ ATOM 496 CG1 ILE A 64 11.777 28.054 27.003 1.00 0.00 C
498
+ ATOM 497 CG2 ILE A 64 12.569 26.673 28.962 1.00 0.00 C
499
+ ATOM 498 CD1 ILE A 64 12.221 29.389 27.584 1.00 0.00 C
500
+ ATOM 499 N ARG A 65 8.442 25.980 27.268 1.00 0.00 N
501
+ ATOM 500 CA ARG A 65 7.116 26.128 26.676 1.00 0.00 C
502
+ ATOM 501 C ARG A 65 6.993 27.455 25.936 1.00 0.00 C
503
+ ATOM 502 CB ARG A 65 6.033 26.023 27.751 1.00 0.00 C
504
+ ATOM 503 O ARG A 65 6.347 27.530 24.889 1.00 0.00 O
505
+ ATOM 504 CG ARG A 65 4.617 26.008 27.199 1.00 0.00 C
506
+ ATOM 505 CD ARG A 65 3.601 25.614 28.263 1.00 0.00 C
507
+ ATOM 506 NE ARG A 65 2.239 25.619 27.735 1.00 0.00 N
508
+ ATOM 507 NH1 ARG A 65 1.249 24.965 29.717 1.00 0.00 N
509
+ ATOM 508 NH2 ARG A 65 -0.038 25.347 27.858 1.00 0.00 N
510
+ ATOM 509 CZ ARG A 65 1.153 25.310 28.438 1.00 0.00 C
511
+ ATOM 510 N GLY A 66 7.471 28.579 26.480 1.00 0.00 N
512
+ ATOM 511 CA GLY A 66 7.435 29.875 25.823 1.00 0.00 C
513
+ ATOM 512 C GLY A 66 7.996 29.844 24.413 1.00 0.00 C
514
+ ATOM 513 O GLY A 66 7.443 30.470 23.505 1.00 0.00 O
515
+ ATOM 514 N TRP A 67 9.139 29.074 24.211 1.00 0.00 N
516
+ ATOM 515 CA TRP A 67 9.718 28.891 22.885 1.00 0.00 C
517
+ ATOM 516 C TRP A 67 8.801 28.052 22.001 1.00 0.00 C
518
+ ATOM 517 CB TRP A 67 11.096 28.231 22.986 1.00 0.00 C
519
+ ATOM 518 O TRP A 67 8.531 28.415 20.855 1.00 0.00 O
520
+ ATOM 519 CG TRP A 67 12.212 29.192 23.264 1.00 0.00 C
521
+ ATOM 520 CD1 TRP A 67 12.305 30.067 24.311 1.00 0.00 C
522
+ ATOM 521 CD2 TRP A 67 13.395 29.378 22.479 1.00 0.00 C
523
+ ATOM 522 CE2 TRP A 67 14.161 30.383 23.110 1.00 0.00 C
524
+ ATOM 523 CE3 TRP A 67 13.881 28.791 21.304 1.00 0.00 C
525
+ ATOM 524 NE1 TRP A 67 13.475 30.786 24.224 1.00 0.00 N
526
+ ATOM 525 CH2 TRP A 67 15.842 30.223 21.452 1.00 0.00 C
527
+ ATOM 526 CZ2 TRP A 67 15.390 30.813 22.604 1.00 0.00 C
528
+ ATOM 527 CZ3 TRP A 67 15.104 29.222 20.801 1.00 0.00 C
529
+ ATOM 528 N ASP A 68 8.298 26.987 22.500 1.00 0.00 N
530
+ ATOM 529 CA ASP A 68 7.456 26.085 21.721 1.00 0.00 C
531
+ ATOM 530 C ASP A 68 6.235 26.815 21.164 1.00 0.00 C
532
+ ATOM 531 CB ASP A 68 7.012 24.895 22.576 1.00 0.00 C
533
+ ATOM 532 O ASP A 68 5.920 26.692 19.979 1.00 0.00 O
534
+ ATOM 533 CG ASP A 68 7.890 23.670 22.387 1.00 0.00 C
535
+ ATOM 534 OD1 ASP A 68 8.704 23.643 21.440 1.00 0.00 O
536
+ ATOM 535 OD2 ASP A 68 7.762 22.721 23.191 1.00 0.00 O
537
+ ATOM 536 N GLU A 69 5.612 27.600 21.983 1.00 0.00 N
538
+ ATOM 537 CA GLU A 69 4.379 28.276 21.586 1.00 0.00 C
539
+ ATOM 538 C GLU A 69 4.671 29.460 20.668 1.00 0.00 C
540
+ ATOM 539 CB GLU A 69 3.603 28.746 22.818 1.00 0.00 C
541
+ ATOM 540 O GLU A 69 4.007 29.634 19.643 1.00 0.00 O
542
+ ATOM 541 CG GLU A 69 3.081 27.609 23.687 1.00 0.00 C
543
+ ATOM 542 CD GLU A 69 1.966 26.814 23.027 1.00 0.00 C
544
+ ATOM 543 OE1 GLU A 69 1.327 27.333 22.084 1.00 0.00 O
545
+ ATOM 544 OE2 GLU A 69 1.728 25.664 23.458 1.00 0.00 O
546
+ ATOM 545 N ALA A 70 5.693 30.183 21.005 1.00 0.00 N
547
+ ATOM 546 CA ALA A 70 5.966 31.407 20.257 1.00 0.00 C
548
+ ATOM 547 C ALA A 70 6.447 31.091 18.843 1.00 0.00 C
549
+ ATOM 548 CB ALA A 70 6.999 32.259 20.990 1.00 0.00 C
550
+ ATOM 549 O ALA A 70 6.015 31.724 17.878 1.00 0.00 O
551
+ ATOM 550 N LEU A 71 7.341 30.141 18.708 1.00 0.00 N
552
+ ATOM 551 CA LEU A 71 7.966 29.890 17.413 1.00 0.00 C
553
+ ATOM 552 C LEU A 71 6.939 29.386 16.403 1.00 0.00 C
554
+ ATOM 553 CB LEU A 71 9.101 28.873 17.554 1.00 0.00 C
555
+ ATOM 554 O LEU A 71 7.094 29.596 15.198 1.00 0.00 O
556
+ ATOM 555 CG LEU A 71 10.410 29.397 18.145 1.00 0.00 C
557
+ ATOM 556 CD1 LEU A 71 11.413 28.259 18.304 1.00 0.00 C
558
+ ATOM 557 CD2 LEU A 71 10.986 30.506 17.273 1.00 0.00 C
559
+ ATOM 558 N LEU A 72 5.872 28.747 16.862 1.00 0.00 N
560
+ ATOM 559 CA LEU A 72 4.819 28.291 15.959 1.00 0.00 C
561
+ ATOM 560 C LEU A 72 4.112 29.475 15.309 1.00 0.00 C
562
+ ATOM 561 CB LEU A 72 3.805 27.426 16.712 1.00 0.00 C
563
+ ATOM 562 O LEU A 72 3.444 29.318 14.285 1.00 0.00 O
564
+ ATOM 563 CG LEU A 72 4.305 26.064 17.198 1.00 0.00 C
565
+ ATOM 564 CD1 LEU A 72 3.233 25.376 18.038 1.00 0.00 C
566
+ ATOM 565 CD2 LEU A 72 4.709 25.190 16.016 1.00 0.00 C
567
+ ATOM 566 N THR A 73 4.274 30.651 15.872 1.00 0.00 N
568
+ ATOM 567 CA THR A 73 3.611 31.831 15.327 1.00 0.00 C
569
+ ATOM 568 C THR A 73 4.586 32.667 14.503 1.00 0.00 C
570
+ ATOM 569 CB THR A 73 3.004 32.698 16.446 1.00 0.00 C
571
+ ATOM 570 O THR A 73 4.219 33.722 13.980 1.00 0.00 O
572
+ ATOM 571 CG2 THR A 73 2.148 31.859 17.389 1.00 0.00 C
573
+ ATOM 572 OG1 THR A 73 4.062 33.309 17.195 1.00 0.00 O
574
+ ATOM 573 N MET A 74 5.828 32.298 14.429 1.00 0.00 N
575
+ ATOM 574 CA MET A 74 6.861 33.036 13.708 1.00 0.00 C
576
+ ATOM 575 C MET A 74 7.085 32.444 12.321 1.00 0.00 C
577
+ ATOM 576 CB MET A 74 8.173 33.034 14.496 1.00 0.00 C
578
+ ATOM 577 O MET A 74 7.201 31.226 12.172 1.00 0.00 O
579
+ ATOM 578 CG MET A 74 8.085 33.755 15.831 1.00 0.00 C
580
+ ATOM 579 SD MET A 74 9.615 33.572 16.830 1.00 0.00 S
581
+ ATOM 580 CE MET A 74 10.798 34.443 15.765 1.00 0.00 C
582
+ ATOM 581 N SER A 75 7.113 33.315 11.354 1.00 0.00 N
583
+ ATOM 582 CA SER A 75 7.418 32.831 10.012 1.00 0.00 C
584
+ ATOM 583 C SER A 75 8.921 32.840 9.750 1.00 0.00 C
585
+ ATOM 584 CB SER A 75 6.705 33.681 8.960 1.00 0.00 C
586
+ ATOM 585 O SER A 75 9.671 33.542 10.431 1.00 0.00 O
587
+ ATOM 586 OG SER A 75 7.124 35.032 9.036 1.00 0.00 O
588
+ ATOM 587 N LYS A 76 9.354 32.074 8.811 1.00 0.00 N
589
+ ATOM 588 CA LYS A 76 10.768 31.996 8.456 1.00 0.00 C
590
+ ATOM 589 C LYS A 76 11.359 33.385 8.240 1.00 0.00 C
591
+ ATOM 590 CB LYS A 76 10.959 31.144 7.200 1.00 0.00 C
592
+ ATOM 591 O LYS A 76 10.780 34.208 7.528 1.00 0.00 O
593
+ ATOM 592 CG LYS A 76 12.415 30.880 6.848 1.00 0.00 C
594
+ ATOM 593 CD LYS A 76 12.540 30.040 5.582 1.00 0.00 C
595
+ ATOM 594 CE LYS A 76 13.986 29.950 5.111 1.00 0.00 C
596
+ ATOM 595 NZ LYS A 76 14.110 29.143 3.860 1.00 0.00 N
597
+ ATOM 596 N GLY A 77 12.455 33.656 8.856 1.00 0.00 N
598
+ ATOM 597 CA GLY A 77 13.134 34.934 8.711 1.00 0.00 C
599
+ ATOM 598 C GLY A 77 12.719 35.952 9.757 1.00 0.00 C
600
+ ATOM 599 O GLY A 77 13.269 37.053 9.810 1.00 0.00 O
601
+ ATOM 600 N GLU A 78 11.721 35.609 10.480 1.00 0.00 N
602
+ ATOM 601 CA GLU A 78 11.230 36.531 11.500 1.00 0.00 C
603
+ ATOM 602 C GLU A 78 12.173 36.582 12.698 1.00 0.00 C
604
+ ATOM 603 CB GLU A 78 9.824 36.131 11.954 1.00 0.00 C
605
+ ATOM 604 O GLU A 78 12.711 35.554 13.115 1.00 0.00 O
606
+ ATOM 605 CG GLU A 78 9.192 37.109 12.933 1.00 0.00 C
607
+ ATOM 606 CD GLU A 78 7.751 36.768 13.278 1.00 0.00 C
608
+ ATOM 607 OE1 GLU A 78 7.022 36.256 12.398 1.00 0.00 O
609
+ ATOM 608 OE2 GLU A 78 7.348 37.015 14.436 1.00 0.00 O
610
+ ATOM 609 N LYS A 79 12.412 37.794 13.198 1.00 0.00 N
611
+ ATOM 610 CA LYS A 79 13.068 38.031 14.482 1.00 0.00 C
612
+ ATOM 611 C LYS A 79 12.103 38.656 15.485 1.00 0.00 C
613
+ ATOM 612 CB LYS A 79 14.291 38.930 14.301 1.00 0.00 C
614
+ ATOM 613 O LYS A 79 11.415 39.628 15.169 1.00 0.00 O
615
+ ATOM 614 CG LYS A 79 15.151 39.064 15.550 1.00 0.00 C
616
+ ATOM 615 CD LYS A 79 16.405 39.884 15.279 1.00 0.00 C
617
+ ATOM 616 CE LYS A 79 17.309 39.945 16.503 1.00 0.00 C
618
+ ATOM 617 NZ LYS A 79 18.598 40.639 16.207 1.00 0.00 N
619
+ ATOM 618 N ALA A 80 12.104 38.117 16.651 1.00 0.00 N
620
+ ATOM 619 CA ALA A 80 11.162 38.604 17.656 1.00 0.00 C
621
+ ATOM 620 C ALA A 80 11.798 38.615 19.043 1.00 0.00 C
622
+ ATOM 621 CB ALA A 80 9.898 37.748 17.660 1.00 0.00 C
623
+ ATOM 622 O ALA A 80 12.722 37.845 19.316 1.00 0.00 O
624
+ ATOM 623 N ARG A 81 11.325 39.540 19.880 1.00 0.00 N
625
+ ATOM 624 CA ARG A 81 11.623 39.544 21.309 1.00 0.00 C
626
+ ATOM 625 C ARG A 81 10.525 38.838 22.098 1.00 0.00 C
627
+ ATOM 626 CB ARG A 81 11.795 40.976 21.818 1.00 0.00 C
628
+ ATOM 627 O ARG A 81 9.357 39.223 22.027 1.00 0.00 O
629
+ ATOM 628 CG ARG A 81 12.140 41.067 23.296 1.00 0.00 C
630
+ ATOM 629 CD ARG A 81 12.348 42.509 23.740 1.00 0.00 C
631
+ ATOM 630 NE ARG A 81 13.567 43.076 23.172 1.00 0.00 N
632
+ ATOM 631 NH1 ARG A 81 12.756 45.237 23.059 1.00 0.00 N
633
+ ATOM 632 NH2 ARG A 81 14.885 44.768 22.349 1.00 0.00 N
634
+ ATOM 633 CZ ARG A 81 13.734 44.359 22.862 1.00 0.00 C
635
+ ATOM 634 N LEU A 82 10.917 37.826 22.795 1.00 0.00 N
636
+ ATOM 635 CA LEU A 82 10.009 37.055 23.638 1.00 0.00 C
637
+ ATOM 636 C LEU A 82 10.256 37.350 25.114 1.00 0.00 C
638
+ ATOM 637 CB LEU A 82 10.172 35.556 23.371 1.00 0.00 C
639
+ ATOM 638 O LEU A 82 11.371 37.171 25.608 1.00 0.00 O
640
+ ATOM 639 CG LEU A 82 10.071 35.112 21.910 1.00 0.00 C
641
+ ATOM 640 CD1 LEU A 82 10.280 33.606 21.799 1.00 0.00 C
642
+ ATOM 641 CD2 LEU A 82 8.724 35.517 21.321 1.00 0.00 C
643
+ ATOM 642 N GLU A 83 9.251 37.821 25.778 1.00 0.00 N
644
+ ATOM 643 CA GLU A 83 9.267 37.939 27.233 1.00 0.00 C
645
+ ATOM 644 C GLU A 83 8.420 36.849 27.884 1.00 0.00 C
646
+ ATOM 645 CB GLU A 83 8.770 39.321 27.666 1.00 0.00 C
647
+ ATOM 646 O GLU A 83 7.194 36.854 27.764 1.00 0.00 O
648
+ ATOM 647 CG GLU A 83 9.618 40.471 27.144 1.00 0.00 C
649
+ ATOM 648 CD GLU A 83 9.076 41.838 27.529 1.00 0.00 C
650
+ ATOM 649 OE1 GLU A 83 8.000 41.908 28.163 1.00 0.00 O
651
+ ATOM 650 OE2 GLU A 83 9.734 42.849 27.192 1.00 0.00 O
652
+ ATOM 651 N ILE A 84 9.110 35.974 28.530 1.00 0.00 N
653
+ ATOM 652 CA ILE A 84 8.464 34.746 28.978 1.00 0.00 C
654
+ ATOM 653 C ILE A 84 8.359 34.744 30.501 1.00 0.00 C
655
+ ATOM 654 CB ILE A 84 9.229 33.494 28.492 1.00 0.00 C
656
+ ATOM 655 O ILE A 84 9.363 34.906 31.199 1.00 0.00 O
657
+ ATOM 656 CG1 ILE A 84 9.433 33.549 26.973 1.00 0.00 C
658
+ ATOM 657 CG2 ILE A 84 8.488 32.217 28.898 1.00 0.00 C
659
+ ATOM 658 CD1 ILE A 84 10.306 32.430 26.425 1.00 0.00 C
660
+ ATOM 659 N GLU A 85 7.131 34.494 30.931 1.00 0.00 N
661
+ ATOM 660 CA GLU A 85 6.874 34.379 32.364 1.00 0.00 C
662
+ ATOM 661 C GLU A 85 7.432 33.073 32.922 1.00 0.00 C
663
+ ATOM 662 CB GLU A 85 5.375 34.476 32.651 1.00 0.00 C
664
+ ATOM 663 O GLU A 85 7.566 32.088 32.192 1.00 0.00 O
665
+ ATOM 664 CG GLU A 85 4.766 35.827 32.303 1.00 0.00 C
666
+ ATOM 665 CD GLU A 85 5.299 36.963 33.161 1.00 0.00 C
667
+ ATOM 666 OE1 GLU A 85 5.506 36.758 34.379 1.00 0.00 O
668
+ ATOM 667 OE2 GLU A 85 5.510 38.067 32.612 1.00 0.00 O
669
+ ATOM 668 N PRO A 86 7.736 33.043 34.192 1.00 0.00 N
670
+ ATOM 669 CA PRO A 86 8.398 31.887 34.801 1.00 0.00 C
671
+ ATOM 670 C PRO A 86 7.665 30.576 34.530 1.00 0.00 C
672
+ ATOM 671 CB PRO A 86 8.387 32.221 36.295 1.00 0.00 C
673
+ ATOM 672 O PRO A 86 8.300 29.537 34.332 1.00 0.00 O
674
+ ATOM 673 CG PRO A 86 8.439 33.714 36.353 1.00 0.00 C
675
+ ATOM 674 CD PRO A 86 7.634 34.263 35.210 1.00 0.00 C
676
+ ATOM 675 N GLU A 87 6.406 30.621 34.502 1.00 0.00 N
677
+ ATOM 676 CA GLU A 87 5.626 29.398 34.333 1.00 0.00 C
678
+ ATOM 677 C GLU A 87 5.946 28.718 33.005 1.00 0.00 C
679
+ ATOM 678 CB GLU A 87 4.127 29.698 34.422 1.00 0.00 C
680
+ ATOM 679 O GLU A 87 5.995 27.489 32.926 1.00 0.00 O
681
+ ATOM 680 CG GLU A 87 3.245 28.461 34.328 1.00 0.00 C
682
+ ATOM 681 CD GLU A 87 1.760 28.783 34.317 1.00 0.00 C
683
+ ATOM 682 OE1 GLU A 87 1.394 29.964 34.513 1.00 0.00 O
684
+ ATOM 683 OE2 GLU A 87 0.955 27.846 34.113 1.00 0.00 O
685
+ ATOM 684 N TRP A 88 6.266 29.437 31.982 1.00 0.00 N
686
+ ATOM 685 CA TRP A 88 6.553 28.884 30.662 1.00 0.00 C
687
+ ATOM 686 C TRP A 88 8.049 28.915 30.372 1.00 0.00 C
688
+ ATOM 687 CB TRP A 88 5.794 29.655 29.579 1.00 0.00 C
689
+ ATOM 688 O TRP A 88 8.477 28.629 29.250 1.00 0.00 O
690
+ ATOM 689 CG TRP A 88 4.371 29.216 29.403 1.00 0.00 C
691
+ ATOM 690 CD1 TRP A 88 3.597 28.544 30.308 1.00 0.00 C
692
+ ATOM 691 CD2 TRP A 88 3.552 29.415 28.246 1.00 0.00 C
693
+ ATOM 692 CE2 TRP A 88 2.293 28.838 28.520 1.00 0.00 C
694
+ ATOM 693 CE3 TRP A 88 3.762 30.028 27.003 1.00 0.00 C
695
+ ATOM 694 NE1 TRP A 88 2.346 28.313 29.784 1.00 0.00 N
696
+ ATOM 695 CH2 TRP A 88 1.479 29.460 26.388 1.00 0.00 C
697
+ ATOM 696 CZ2 TRP A 88 1.247 28.855 27.596 1.00 0.00 C
698
+ ATOM 697 CZ3 TRP A 88 2.719 30.043 26.085 1.00 0.00 C
699
+ ATOM 698 N ALA A 89 8.796 29.318 31.380 1.00 0.00 N
700
+ ATOM 699 CA ALA A 89 10.253 29.260 31.302 1.00 0.00 C
701
+ ATOM 700 C ALA A 89 10.805 28.139 32.178 1.00 0.00 C
702
+ ATOM 701 CB ALA A 89 10.860 30.600 31.713 1.00 0.00 C
703
+ ATOM 702 O ALA A 89 10.476 26.968 31.977 1.00 0.00 O
704
+ ATOM 703 N TYR A 90 11.499 28.468 33.242 1.00 0.00 N
705
+ ATOM 704 CA TYR A 90 12.097 27.425 34.067 1.00 0.00 C
706
+ ATOM 705 C TYR A 90 11.383 27.314 35.408 1.00 0.00 C
707
+ ATOM 706 CB TYR A 90 13.587 27.704 34.290 1.00 0.00 C
708
+ ATOM 707 O TYR A 90 11.770 26.511 36.261 1.00 0.00 O
709
+ ATOM 708 CG TYR A 90 14.413 27.635 33.029 1.00 0.00 C
710
+ ATOM 709 CD1 TYR A 90 14.695 26.412 32.424 1.00 0.00 C
711
+ ATOM 710 CD2 TYR A 90 14.915 28.791 32.441 1.00 0.00 C
712
+ ATOM 711 CE1 TYR A 90 15.457 26.344 31.262 1.00 0.00 C
713
+ ATOM 712 CE2 TYR A 90 15.678 28.734 31.280 1.00 0.00 C
714
+ ATOM 713 OH TYR A 90 16.700 27.445 29.549 1.00 0.00 O
715
+ ATOM 714 CZ TYR A 90 15.944 27.508 30.699 1.00 0.00 C
716
+ ATOM 715 N GLY A 91 10.280 28.006 35.534 1.00 0.00 N
717
+ ATOM 716 CA GLY A 91 9.333 27.879 36.631 1.00 0.00 C
718
+ ATOM 717 C GLY A 91 9.942 28.197 37.983 1.00 0.00 C
719
+ ATOM 718 O GLY A 91 10.842 29.033 38.084 1.00 0.00 O
720
+ ATOM 719 N LYS A 92 9.529 27.495 39.025 1.00 0.00 N
721
+ ATOM 720 CA LYS A 92 9.839 27.751 40.429 1.00 0.00 C
722
+ ATOM 721 C LYS A 92 11.255 27.297 40.770 1.00 0.00 C
723
+ ATOM 722 CB LYS A 92 8.830 27.048 41.337 1.00 0.00 C
724
+ ATOM 723 O LYS A 92 11.905 27.877 41.641 1.00 0.00 O
725
+ ATOM 724 CG LYS A 92 7.422 27.621 41.259 1.00 0.00 C
726
+ ATOM 725 CD LYS A 92 6.472 26.901 42.206 1.00 0.00 C
727
+ ATOM 726 CE LYS A 92 5.056 27.453 42.108 1.00 0.00 C
728
+ ATOM 727 NZ LYS A 92 4.111 26.719 43.000 1.00 0.00 N
729
+ ATOM 728 N LYS A 93 11.750 26.341 40.067 1.00 0.00 N
730
+ ATOM 729 CA LYS A 93 13.048 25.764 40.405 1.00 0.00 C
731
+ ATOM 730 C LYS A 93 14.179 26.505 39.700 1.00 0.00 C
732
+ ATOM 731 CB LYS A 93 13.086 24.279 40.040 1.00 0.00 C
733
+ ATOM 732 O LYS A 93 15.328 26.466 40.147 1.00 0.00 O
734
+ ATOM 733 CG LYS A 93 12.172 23.408 40.890 1.00 0.00 C
735
+ ATOM 734 CD LYS A 93 12.321 21.932 40.541 1.00 0.00 C
736
+ ATOM 735 CE LYS A 93 11.398 21.062 41.381 1.00 0.00 C
737
+ ATOM 736 NZ LYS A 93 11.501 19.620 41.005 1.00 0.00 N
738
+ ATOM 737 N GLY A 94 13.789 27.128 38.625 1.00 0.00 N
739
+ ATOM 738 CA GLY A 94 14.856 27.707 37.824 1.00 0.00 C
740
+ ATOM 739 C GLY A 94 15.742 26.664 37.170 1.00 0.00 C
741
+ ATOM 740 O GLY A 94 15.289 25.558 36.867 1.00 0.00 O
742
+ ATOM 741 N GLN A 95 16.921 27.087 36.801 1.00 0.00 N
743
+ ATOM 742 CA GLN A 95 17.935 26.222 36.207 1.00 0.00 C
744
+ ATOM 743 C GLN A 95 19.331 26.594 36.699 1.00 0.00 C
745
+ ATOM 744 CB GLN A 95 17.879 26.299 34.681 1.00 0.00 C
746
+ ATOM 745 O GLN A 95 20.018 27.408 36.078 1.00 0.00 O
747
+ ATOM 746 CG GLN A 95 18.773 25.285 33.980 1.00 0.00 C
748
+ ATOM 747 CD GLN A 95 18.258 23.864 34.103 1.00 0.00 C
749
+ ATOM 748 NE2 GLN A 95 18.853 22.949 33.344 1.00 0.00 N
750
+ ATOM 749 OE1 GLN A 95 17.334 23.589 34.876 1.00 0.00 O
751
+ ATOM 750 N PRO A 96 19.794 25.991 37.796 1.00 0.00 N
752
+ ATOM 751 CA PRO A 96 21.052 26.393 38.431 1.00 0.00 C
753
+ ATOM 752 C PRO A 96 22.260 26.207 37.516 1.00 0.00 C
754
+ ATOM 753 CB PRO A 96 21.141 25.471 39.649 1.00 0.00 C
755
+ ATOM 754 O PRO A 96 23.190 27.018 37.544 1.00 0.00 O
756
+ ATOM 755 CG PRO A 96 19.726 25.100 39.953 1.00 0.00 C
757
+ ATOM 756 CD PRO A 96 18.950 25.083 38.667 1.00 0.00 C
758
+ ATOM 757 N ASP A 97 22.228 25.217 36.599 1.00 0.00 N
759
+ ATOM 758 CA ASP A 97 23.347 24.961 35.696 1.00 0.00 C
760
+ ATOM 759 C ASP A 97 23.550 26.126 34.729 1.00 0.00 C
761
+ ATOM 760 CB ASP A 97 23.122 23.663 34.918 1.00 0.00 C
762
+ ATOM 761 O ASP A 97 24.674 26.398 34.305 1.00 0.00 O
763
+ ATOM 762 CG ASP A 97 23.241 22.423 35.785 1.00 0.00 C
764
+ ATOM 763 OD1 ASP A 97 23.861 22.493 36.869 1.00 0.00 O
765
+ ATOM 764 OD2 ASP A 97 22.713 21.365 35.381 1.00 0.00 O
766
+ ATOM 765 N ALA A 98 22.495 26.799 34.529 1.00 0.00 N
767
+ ATOM 766 CA ALA A 98 22.551 27.923 33.598 1.00 0.00 C
768
+ ATOM 767 C ALA A 98 22.516 29.254 34.342 1.00 0.00 C
769
+ ATOM 768 CB ALA A 98 21.400 27.843 32.599 1.00 0.00 C
770
+ ATOM 769 O ALA A 98 22.347 30.311 33.729 1.00 0.00 O
771
+ ATOM 770 N LYS A 99 22.509 29.241 35.640 1.00 0.00 N
772
+ ATOM 771 CA LYS A 99 22.506 30.393 36.536 1.00 0.00 C
773
+ ATOM 772 C LYS A 99 21.206 31.184 36.412 1.00 0.00 C
774
+ ATOM 773 CB LYS A 99 23.702 31.302 36.247 1.00 0.00 C
775
+ ATOM 774 O LYS A 99 21.204 32.409 36.546 1.00 0.00 O
776
+ ATOM 775 CG LYS A 99 25.052 30.634 36.459 1.00 0.00 C
777
+ ATOM 776 CD LYS A 99 26.200 31.608 36.228 1.00 0.00 C
778
+ ATOM 777 CE LYS A 99 27.553 30.932 36.404 1.00 0.00 C
779
+ ATOM 778 NZ LYS A 99 28.682 31.867 36.113 1.00 0.00 N
780
+ ATOM 779 N ILE A 100 20.164 30.449 36.151 1.00 0.00 N
781
+ ATOM 780 CA ILE A 100 18.838 31.058 36.112 1.00 0.00 C
782
+ ATOM 781 C ILE A 100 18.148 30.878 37.462 1.00 0.00 C
783
+ ATOM 782 CB ILE A 100 17.973 30.453 34.983 1.00 0.00 C
784
+ ATOM 783 O ILE A 100 17.872 29.752 37.881 1.00 0.00 O
785
+ ATOM 784 CG1 ILE A 100 18.642 30.670 33.622 1.00 0.00 C
786
+ ATOM 785 CG2 ILE A 100 16.564 31.053 35.003 1.00 0.00 C
787
+ ATOM 786 CD1 ILE A 100 18.002 29.886 32.485 1.00 0.00 C
788
+ ATOM 787 N PRO A 101 17.873 31.952 38.143 1.00 0.00 N
789
+ ATOM 788 CA PRO A 101 17.243 31.866 39.463 1.00 0.00 C
790
+ ATOM 789 C PRO A 101 15.790 31.404 39.395 1.00 0.00 C
791
+ ATOM 790 CB PRO A 101 17.337 33.299 39.992 1.00 0.00 C
792
+ ATOM 791 O PRO A 101 15.175 31.444 38.326 1.00 0.00 O
793
+ ATOM 792 CG PRO A 101 17.458 34.150 38.770 1.00 0.00 C
794
+ ATOM 793 CD PRO A 101 18.113 33.341 37.687 1.00 0.00 C
795
+ ATOM 794 N PRO A 102 15.291 30.984 40.531 1.00 0.00 N
796
+ ATOM 795 CA PRO A 102 13.869 30.639 40.597 1.00 0.00 C
797
+ ATOM 796 C PRO A 102 12.960 31.799 40.196 1.00 0.00 C
798
+ ATOM 797 CB PRO A 102 13.664 30.267 42.068 1.00 0.00 C
799
+ ATOM 798 O PRO A 102 13.255 32.955 40.511 1.00 0.00 O
800
+ ATOM 799 CG PRO A 102 15.009 29.819 42.540 1.00 0.00 C
801
+ ATOM 800 CD PRO A 102 16.058 30.628 41.831 1.00 0.00 C
802
+ ATOM 801 N ASN A 103 11.894 31.417 39.488 1.00 0.00 N
803
+ ATOM 802 CA ASN A 103 10.827 32.344 39.127 1.00 0.00 C
804
+ ATOM 803 C ASN A 103 11.353 33.505 38.289 1.00 0.00 C
805
+ ATOM 804 CB ASN A 103 10.125 32.870 40.381 1.00 0.00 C
806
+ ATOM 805 O ASN A 103 10.860 34.630 38.397 1.00 0.00 O
807
+ ATOM 806 CG ASN A 103 9.307 31.804 41.083 1.00 0.00 C
808
+ ATOM 807 ND2 ASN A 103 9.521 31.654 42.384 1.00 0.00 N
809
+ ATOM 808 OD1 ASN A 103 8.490 31.122 40.460 1.00 0.00 O
810
+ ATOM 809 N ALA A 104 12.357 33.183 37.544 1.00 0.00 N
811
+ ATOM 810 CA ALA A 104 12.940 34.232 36.711 1.00 0.00 C
812
+ ATOM 811 C ALA A 104 12.115 34.450 35.446 1.00 0.00 C
813
+ ATOM 812 CB ALA A 104 14.381 33.885 36.349 1.00 0.00 C
814
+ ATOM 813 O ALA A 104 11.704 33.488 34.792 1.00 0.00 O
815
+ ATOM 814 N LYS A 105 11.790 35.602 35.215 1.00 0.00 N
816
+ ATOM 815 CA LYS A 105 11.311 36.024 33.902 1.00 0.00 C
817
+ ATOM 816 C LYS A 105 12.464 36.151 32.910 1.00 0.00 C
818
+ ATOM 817 CB LYS A 105 10.561 37.353 34.006 1.00 0.00 C
819
+ ATOM 818 O LYS A 105 13.488 36.764 33.217 1.00 0.00 O
820
+ ATOM 819 CG LYS A 105 9.868 37.775 32.719 1.00 0.00 C
821
+ ATOM 820 CD LYS A 105 9.074 39.061 32.907 1.00 0.00 C
822
+ ATOM 821 CE LYS A 105 8.288 39.423 31.654 1.00 0.00 C
823
+ ATOM 822 NZ LYS A 105 7.366 40.573 31.891 1.00 0.00 N
824
+ ATOM 823 N LEU A 106 12.287 35.604 31.723 1.00 0.00 N
825
+ ATOM 824 CA LEU A 106 13.383 35.569 30.761 1.00 0.00 C
826
+ ATOM 825 C LEU A 106 13.020 36.338 29.495 1.00 0.00 C
827
+ ATOM 826 CB LEU A 106 13.742 34.123 30.409 1.00 0.00 C
828
+ ATOM 827 O LEU A 106 11.855 36.365 29.094 1.00 0.00 O
829
+ ATOM 828 CG LEU A 106 14.141 33.220 31.577 1.00 0.00 C
830
+ ATOM 829 CD1 LEU A 106 14.407 31.802 31.084 1.00 0.00 C
831
+ ATOM 830 CD2 LEU A 106 15.363 33.780 32.295 1.00 0.00 C
832
+ ATOM 831 N THR A 107 13.999 36.947 28.941 1.00 0.00 N
833
+ ATOM 832 CA THR A 107 13.849 37.605 27.647 1.00 0.00 C
834
+ ATOM 833 C THR A 107 14.749 36.952 26.602 1.00 0.00 C
835
+ ATOM 834 CB THR A 107 14.176 39.107 27.744 1.00 0.00 C
836
+ ATOM 835 O THR A 107 15.934 36.720 26.852 1.00 0.00 O
837
+ ATOM 836 CG2 THR A 107 14.004 39.794 26.393 1.00 0.00 C
838
+ ATOM 837 OG1 THR A 107 13.297 39.721 28.694 1.00 0.00 O
839
+ ATOM 838 N PHE A 108 14.156 36.614 25.488 1.00 0.00 N
840
+ ATOM 839 CA PHE A 108 14.902 36.054 24.367 1.00 0.00 C
841
+ ATOM 840 C PHE A 108 14.710 36.898 23.112 1.00 0.00 C
842
+ ATOM 841 CB PHE A 108 14.469 34.609 24.099 1.00 0.00 C
843
+ ATOM 842 O PHE A 108 13.596 37.336 22.817 1.00 0.00 O
844
+ ATOM 843 CG PHE A 108 14.811 33.656 25.212 1.00 0.00 C
845
+ ATOM 844 CD1 PHE A 108 16.014 32.962 25.208 1.00 0.00 C
846
+ ATOM 845 CD2 PHE A 108 13.927 33.455 26.265 1.00 0.00 C
847
+ ATOM 846 CE1 PHE A 108 16.333 32.080 26.238 1.00 0.00 C
848
+ ATOM 847 CE2 PHE A 108 14.238 32.575 27.298 1.00 0.00 C
849
+ ATOM 848 CZ PHE A 108 15.441 31.888 27.281 1.00 0.00 C
850
+ ATOM 849 N GLU A 109 15.731 37.170 22.489 1.00 0.00 N
851
+ ATOM 850 CA GLU A 109 15.649 37.561 21.085 1.00 0.00 C
852
+ ATOM 851 C GLU A 109 15.960 36.383 20.166 1.00 0.00 C
853
+ ATOM 852 CB GLU A 109 16.604 38.721 20.794 1.00 0.00 C
854
+ ATOM 853 O GLU A 109 17.061 35.829 20.207 1.00 0.00 O
855
+ ATOM 854 CG GLU A 109 16.237 40.014 21.506 1.00 0.00 C
856
+ ATOM 855 CD GLU A 109 17.115 41.189 21.109 1.00 0.00 C
857
+ ATOM 856 OE1 GLU A 109 18.048 41.002 20.295 1.00 0.00 O
858
+ ATOM 857 OE2 GLU A 109 16.868 42.307 21.614 1.00 0.00 O
859
+ ATOM 858 N VAL A 110 14.975 36.032 19.387 1.00 0.00 N
860
+ ATOM 859 CA VAL A 110 15.073 34.810 18.596 1.00 0.00 C
861
+ ATOM 860 C VAL A 110 14.824 35.126 17.123 1.00 0.00 C
862
+ ATOM 861 CB VAL A 110 14.076 33.735 19.086 1.00 0.00 C
863
+ ATOM 862 O VAL A 110 13.888 35.856 16.788 1.00 0.00 O
864
+ ATOM 863 CG1 VAL A 110 14.233 32.446 18.281 1.00 0.00 C
865
+ ATOM 864 CG2 VAL A 110 14.275 33.465 20.576 1.00 0.00 C
866
+ ATOM 865 N GLU A 111 15.639 34.610 16.309 1.00 0.00 N
867
+ ATOM 866 CA GLU A 111 15.455 34.676 14.862 1.00 0.00 C
868
+ ATOM 867 C GLU A 111 15.251 33.285 14.267 1.00 0.00 C
869
+ ATOM 868 CB GLU A 111 16.652 35.362 14.198 1.00 0.00 C
870
+ ATOM 869 O GLU A 111 16.126 32.424 14.376 1.00 0.00 O
871
+ ATOM 870 CG GLU A 111 16.487 35.572 12.699 1.00 0.00 C
872
+ ATOM 871 CD GLU A 111 17.637 36.343 12.072 1.00 0.00 C
873
+ ATOM 872 OE1 GLU A 111 18.606 36.679 12.789 1.00 0.00 O
874
+ ATOM 873 OE2 GLU A 111 17.568 36.616 10.852 1.00 0.00 O
875
+ ATOM 874 N LEU A 112 14.144 33.064 13.651 1.00 0.00 N
876
+ ATOM 875 CA LEU A 112 13.855 31.806 12.972 1.00 0.00 C
877
+ ATOM 876 C LEU A 112 14.456 31.793 11.571 1.00 0.00 C
878
+ ATOM 877 CB LEU A 112 12.343 31.573 12.894 1.00 0.00 C
879
+ ATOM 878 O LEU A 112 13.904 32.398 10.649 1.00 0.00 O
880
+ ATOM 879 CG LEU A 112 11.890 30.297 12.186 1.00 0.00 C
881
+ ATOM 880 CD1 LEU A 112 12.487 29.070 12.867 1.00 0.00 C
882
+ ATOM 881 CD2 LEU A 112 10.367 30.212 12.159 1.00 0.00 C
883
+ ATOM 882 N VAL A 113 15.567 31.032 11.378 1.00 0.00 N
884
+ ATOM 883 CA VAL A 113 16.327 31.192 10.143 1.00 0.00 C
885
+ ATOM 884 C VAL A 113 15.917 30.115 9.140 1.00 0.00 C
886
+ ATOM 885 CB VAL A 113 17.850 31.129 10.400 1.00 0.00 C
887
+ ATOM 886 O VAL A 113 16.029 30.312 7.928 1.00 0.00 O
888
+ ATOM 887 CG1 VAL A 113 18.310 32.341 11.208 1.00 0.00 C
889
+ ATOM 888 CG2 VAL A 113 18.214 29.833 11.122 1.00 0.00 C
890
+ ATOM 889 N ASP A 114 15.470 29.029 9.628 1.00 0.00 N
891
+ ATOM 890 CA ASP A 114 15.068 27.980 8.696 1.00 0.00 C
892
+ ATOM 891 C ASP A 114 14.135 26.975 9.369 1.00 0.00 C
893
+ ATOM 892 CB ASP A 114 16.296 27.262 8.134 1.00 0.00 C
894
+ ATOM 893 O ASP A 114 14.123 26.858 10.597 1.00 0.00 O
895
+ ATOM 894 CG ASP A 114 16.008 26.518 6.841 1.00 0.00 C
896
+ ATOM 895 OD1 ASP A 114 14.977 26.800 6.193 1.00 0.00 O
897
+ ATOM 896 OD2 ASP A 114 16.818 25.641 6.470 1.00 0.00 O
898
+ ATOM 897 N ILE A 115 13.354 26.174 8.573 1.00 0.00 N
899
+ ATOM 898 CA ILE A 115 12.398 25.146 8.970 1.00 0.00 C
900
+ ATOM 899 C ILE A 115 12.610 23.890 8.129 1.00 0.00 C
901
+ ATOM 900 CB ILE A 115 10.942 25.645 8.832 1.00 0.00 C
902
+ ATOM 901 O ILE A 115 12.659 23.961 6.898 1.00 0.00 O
903
+ ATOM 902 CG1 ILE A 115 10.758 26.970 9.581 1.00 0.00 C
904
+ ATOM 903 CG2 ILE A 115 9.958 24.587 9.341 1.00 0.00 C
905
+ ATOM 904 CD1 ILE A 115 9.506 27.738 9.181 1.00 0.00 C
906
+ ATOM 905 N ASP A 116 12.773 22.834 8.864 1.00 0.00 N
907
+ ATOM 906 CA ASP A 116 12.864 21.561 8.155 1.00 0.00 C
908
+ ATOM 907 C ASP A 116 11.647 20.684 8.442 1.00 0.00 C
909
+ ATOM 908 CB ASP A 116 14.147 20.823 8.541 1.00 0.00 C
910
+ ATOM 909 O ASP A 116 11.146 20.657 9.567 1.00 0.00 O
911
+ ATOM 910 CG ASP A 116 15.405 21.556 8.111 1.00 0.00 C
912
+ ATOM 911 OD1 ASP A 116 15.374 22.275 7.090 1.00 0.00 O
913
+ ATOM 912 OD2 ASP A 116 16.439 21.412 8.799 1.00 0.00 O
914
+ ATOM 913 OXT ASP A 116 11.698 20.353 7.278 1.00 0.00 O
915
+ TER 914 ASP A 116
916
+ END
1pbk/1pbk_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1pdz/1pdz_ligand.mol2 ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1pdz_ligand
7
+ 11 10 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 P 31.8840 69.4060 13.7090 P.3 1 PGA 0.2032
14
+ 2 O1P 31.1470 70.2090 12.5440 O.3 1 PGA -0.2622
15
+ 3 O2P 31.1700 69.8960 14.8920 O.co2 1 PGA -0.5536
16
+ 4 O3P 31.6660 67.9750 13.3100 O.co2 1 PGA -0.5536
17
+ 5 O4P 33.2970 69.8230 13.6570 O.co2 1 PGA -0.5536
18
+ 6 C2 29.7460 70.1730 12.5240 C.3 1 PGA 0.1305
19
+ 7 C1 29.2060 70.4510 11.1440 C.2 1 PGA 0.0653
20
+ 8 O1 29.8860 70.0780 10.1620 O.co2 1 PGA -0.5663
21
+ 9 O2 28.0760 70.9870 11.0390 O.co2 1 PGA -0.5663
22
+ 10 H1 29.3589 70.9327 13.2190 H 1 PGA 0.0783
23
+ 11 H2 29.4094 69.1764 12.8455 H 1 PGA 0.0783
24
+ @<TRIPOS>BOND
25
+ 1 1 2 1
26
+ 2 1 3 ar
27
+ 3 1 4 ar
28
+ 4 1 5 ar
29
+ 5 2 6 1
30
+ 6 6 7 1
31
+ 7 7 8 ar
32
+ 8 7 9 ar
33
+ 9 6 10 1
34
+ 10 6 11 1
35
+ @<TRIPOS>SUBSTRUCTURE
36
+ 1 PGA 1
37
+
1pdz/1pdz_ligand.sdf ADDED
@@ -0,0 +1,33 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1pdz_ligand
2
+ -I-interpret-
3
+
4
+ 14 13 0 0 0 0 0 0 0 0999 V2000
5
+ 31.8840 69.4060 13.7090 P 0 0 0 0 0
6
+ 31.1470 70.2090 12.5440 O 0 0 0 0 0
7
+ 31.1700 69.8960 14.8920 O 0 0 0 0 0
8
+ 31.6660 67.9750 13.3100 O 0 0 0 0 0
9
+ 33.2970 69.8230 13.6570 O 0 0 0 0 0
10
+ 29.7460 70.1730 12.5240 C 0 0 0 0 0
11
+ 29.2060 70.4510 11.1440 C 0 0 0 0 0
12
+ 29.8860 70.0780 10.1620 O 0 0 0 0 0
13
+ 28.0760 70.9870 11.0390 O 0 0 0 0 0
14
+ 32.1855 67.7797 12.5267 H 0 0 0 0 0
15
+ 33.7044 69.4709 12.8622 H 0 0 0 0 0
16
+ 29.3711 70.9394 13.2024 H 0 0 0 0 0
17
+ 29.4217 69.1776 12.8277 H 0 0 0 0 0
18
+ 27.7375 71.1913 11.9138 H 0 0 0 0 0
19
+ 1 2 1 0 0 0
20
+ 1 3 2 0 0 0
21
+ 1 4 1 0 0 0
22
+ 1 5 1 0 0 0
23
+ 2 6 1 0 0 0
24
+ 6 7 1 0 0 0
25
+ 7 8 2 0 0 0
26
+ 7 9 1 0 0 0
27
+ 4 10 1 0 0 0
28
+ 5 11 1 0 0 0
29
+ 6 12 1 0 0 0
30
+ 6 13 1 0 0 0
31
+ 9 14 1 0 0 0
32
+ M END
33
+ $$$$
1pdz/1pdz_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1pdz/1pdz_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1pxj/1pxj_ligand.mol2 ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1pxj_ligand
7
+ 24 25 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C7A 14.4000 43.3310 29.0850 C.3 1 CK2 0.0113
14
+ 2 C3A 13.9480 43.7450 27.6850 C.2 1 CK2 0.0971
15
+ 3 S4A 13.4540 45.2330 27.1460 S.3 1 CK2 -0.0005
16
+ 4 N2A 13.8950 42.9200 26.7630 N.2 1 CK2 -0.2960
17
+ 5 C1A 13.4850 43.3560 25.5740 C.2 1 CK2 0.0145
18
+ 6 C6A 13.4950 42.3130 24.6240 C.3 1 CK2 -0.0221
19
+ 7 C5A 13.2010 44.6390 25.5290 C.2 1 CK2 0.0667
20
+ 8 C4 12.7490 45.4560 24.4000 C.ar 1 CK2 0.0414
21
+ 9 N3 13.2620 45.2730 23.1870 N.ar 1 CK2 -0.2688
22
+ 10 C5 11.8000 46.4490 24.6390 C.ar 1 CK2 -0.0299
23
+ 11 C6 11.4150 47.1810 23.5420 C.ar 1 CK2 0.0014
24
+ 12 N1 11.9380 46.9580 22.3100 N.ar 1 CK2 -0.2690
25
+ 13 C2 12.8270 45.9970 22.2500 C.ar 1 CK2 0.1728
26
+ 14 N7 13.3040 45.7030 21.0790 N.pl3 1 CK2 -0.3056
27
+ 15 H1 14.6577 42.2616 29.0858 H 1 CK2 0.0510
28
+ 16 H2 13.5856 43.5124 29.8019 H 1 CK2 0.0510
29
+ 17 H3 15.2820 43.9209 29.3750 H 1 CK2 0.0510
30
+ 18 H4 13.1528 42.6988 23.6524 H 1 CK2 0.0414
31
+ 19 H5 12.8229 41.5080 24.9561 H 1 CK2 0.0414
32
+ 20 H6 14.5170 41.9190 24.5227 H 1 CK2 0.0414
33
+ 21 H7 11.3922 46.6317 25.6266 H 1 CK2 0.0598
34
+ 22 H8 10.6712 47.9600 23.6643 H 1 CK2 0.0851
35
+ 23 H9 14.0052 44.9548 20.9815 H 1 CK2 0.1823
36
+ 24 H10 12.9813 46.2179 20.2474 H 1 CK2 0.1823
37
+ @<TRIPOS>BOND
38
+ 1 1 2 1
39
+ 2 2 3 1
40
+ 3 2 4 2
41
+ 4 3 7 1
42
+ 5 4 5 1
43
+ 6 5 6 1
44
+ 7 5 7 2
45
+ 8 7 8 1
46
+ 9 8 9 ar
47
+ 10 8 10 ar
48
+ 11 9 13 ar
49
+ 12 10 11 ar
50
+ 13 11 12 ar
51
+ 14 12 13 ar
52
+ 15 13 14 1
53
+ 16 1 15 1
54
+ 17 1 16 1
55
+ 18 1 17 1
56
+ 19 6 18 1
57
+ 20 6 19 1
58
+ 21 6 20 1
59
+ 22 10 21 1
60
+ 23 11 22 1
61
+ 24 14 23 1
62
+ 25 14 24 1
63
+ @<TRIPOS>SUBSTRUCTURE
64
+ 1 CK2 1
65
+
1pxj/1pxj_ligand.sdf ADDED
@@ -0,0 +1,55 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1pxj_ligand
2
+ -I-interpret-
3
+
4
+ 24 25 0 0 0 0 0 0 0 0999 V2000
5
+ 14.4000 43.3310 29.0850 C 0 0 0 0 0
6
+ 13.9480 43.7450 27.6850 C 0 0 0 0 0
7
+ 13.4540 45.2330 27.1460 S 0 0 0 0 0
8
+ 13.8950 42.9200 26.7630 N 0 0 0 0 0
9
+ 13.4850 43.3560 25.5740 C 0 0 0 0 0
10
+ 13.4950 42.3130 24.6240 C 0 0 0 0 0
11
+ 13.2010 44.6390 25.5290 C 0 0 0 0 0
12
+ 12.7490 45.4560 24.4000 C 0 0 0 0 0
13
+ 13.2620 45.2730 23.1870 N 0 0 0 0 0
14
+ 11.8000 46.4490 24.6390 C 0 0 0 0 0
15
+ 11.4150 47.1810 23.5420 C 0 0 0 0 0
16
+ 11.9380 46.9580 22.3100 N 0 0 0 0 0
17
+ 12.8270 45.9970 22.2500 C 0 0 0 0 0
18
+ 13.3040 45.7030 21.0790 N 0 0 0 0 0
19
+ 15.2739 43.9163 29.3712 H 0 0 0 0 0
20
+ 13.5922 43.5112 29.7943 H 0 0 0 0 0
21
+ 14.6551 42.2713 29.0845 H 0 0 0 0 0
22
+ 14.5082 41.9235 24.5246 H 0 0 0 0 0
23
+ 12.8288 41.5160 24.9543 H 0 0 0 0 0
24
+ 13.1558 42.6965 23.6617 H 0 0 0 0 0
25
+ 11.3900 46.6327 25.6321 H 0 0 0 0 0
26
+ 10.6671 47.9643 23.6650 H 0 0 0 0 0
27
+ 13.9732 44.9399 20.9778 H 0 0 0 0 0
28
+ 13.0095 46.2351 20.2601 H 0 0 0 0 0
29
+ 1 2 1 0 0 0
30
+ 2 3 4 0 0 0
31
+ 2 4 4 0 0 0
32
+ 3 7 4 0 0 0
33
+ 4 5 4 0 0 0
34
+ 5 6 1 0 0 0
35
+ 5 7 4 0 0 0
36
+ 7 8 1 0 0 0
37
+ 8 9 4 0 0 0
38
+ 8 10 4 0 0 0
39
+ 9 13 4 0 0 0
40
+ 10 11 4 0 0 0
41
+ 11 12 4 0 0 0
42
+ 12 13 4 0 0 0
43
+ 13 14 1 0 0 0
44
+ 1 15 1 0 0 0
45
+ 1 16 1 0 0 0
46
+ 1 17 1 0 0 0
47
+ 6 18 1 0 0 0
48
+ 6 19 1 0 0 0
49
+ 6 20 1 0 0 0
50
+ 10 21 1 0 0 0
51
+ 11 22 1 0 0 0
52
+ 14 23 1 0 0 0
53
+ 14 24 1 0 0 0
54
+ M END
55
+ $$$$
1pxj/1pxj_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1pxj/1pxj_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1s64/1s64_ligand.mol2 ADDED
@@ -0,0 +1,119 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1s64_ligand
7
+ 50 53 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 29.9290 90.2660 63.5610 N.4 1 778 0.2671
14
+ 2 C2 30.3220 89.3280 64.6290 C.3 1 778 -0.0025
15
+ 3 C3 28.5150 90.5410 63.3000 C.3 1 778 0.0258
16
+ 4 C4 30.4760 89.9420 62.2280 C.3 1 778 0.0656
17
+ 5 C5 31.8420 89.5790 64.7200 C.3 1 778 0.0955
18
+ 6 C7 27.7940 91.1470 64.5070 C.2 1 778 0.1013
19
+ 7 C8 32.0220 89.6180 62.2620 C.2 1 778 0.2517
20
+ 8 N9 32.6800 89.4250 63.5250 N.am 1 778 -0.2105
21
+ 9 N11 27.8360 92.5000 64.8060 N.pl3 1 778 -0.2305
22
+ 10 C12 27.0460 90.4840 65.4150 C.2 1 778 -0.0222
23
+ 11 O13 32.6120 89.4690 61.1980 O.2 1 778 -0.3788
24
+ 12 C14 34.0680 89.1790 63.7160 C.ar 1 778 0.0699
25
+ 13 C16 28.5530 93.6010 64.0680 C.3 1 778 0.0961
26
+ 14 C17 27.1110 92.7200 65.9090 C.2 1 778 0.0924
27
+ 15 N18 26.5880 91.5040 66.3440 N.2 1 778 -0.3433
28
+ 16 C20 34.7000 88.2070 62.8640 C.ar 1 778 -0.0273
29
+ 17 C21 34.8790 89.8470 64.7210 C.ar 1 778 -0.0409
30
+ 18 C25 30.1000 93.5400 64.2140 C.ar 1 778 -0.0031
31
+ 19 C26 36.0850 87.8990 62.9940 C.ar 1 778 0.0270
32
+ 20 C27 36.2720 89.5330 64.8480 C.ar 1 778 -0.0750
33
+ 21 C28 30.9490 93.6930 63.0610 C.ar 1 778 -0.0459
34
+ 22 C29 30.7260 93.3230 65.4900 C.ar 1 778 -0.0459
35
+ 23 C30 36.8700 88.5630 63.9890 C.ar 1 778 -0.0633
36
+ 24 CL31 36.7750 86.7320 61.9500 Cl 1 778 -0.0748
37
+ 25 C32 32.3790 93.6320 63.1810 C.ar 1 778 -0.0333
38
+ 26 C33 32.1440 93.2620 65.6140 C.ar 1 778 -0.0333
39
+ 27 C34 32.9740 93.4180 64.4470 C.ar 1 778 0.0883
40
+ 28 C35 34.2820 93.3640 64.5530 C.1 1 778 0.0934
41
+ 29 N36 35.4410 93.3150 64.6460 N.1 1 778 -0.3338
42
+ 30 H1 30.3353 91.1436 63.8451 H 1 778 0.2070
43
+ 31 H2 30.1033 88.2869 64.3492 H 1 778 0.0840
44
+ 32 H3 29.8186 89.5662 65.5776 H 1 778 0.0840
45
+ 33 H4 28.0175 89.5974 63.0313 H 1 778 0.0998
46
+ 34 H5 28.4439 91.2457 62.4584 H 1 778 0.0998
47
+ 35 H6 30.3119 90.8022 61.5623 H 1 778 0.1068
48
+ 36 H7 29.9420 89.0653 61.8327 H 1 778 0.1068
49
+ 37 H8 32.2349 88.8834 65.4761 H 1 778 0.0639
50
+ 38 H9 31.9735 90.6135 65.0699 H 1 778 0.0639
51
+ 39 H10 26.8322 89.4166 65.4448 H 1 778 0.0326
52
+ 40 H11 28.2041 94.5677 64.4601 H 1 778 0.0806
53
+ 41 H12 28.3008 93.5260 62.9999 H 1 778 0.0806
54
+ 42 H13 26.9559 93.6865 66.3862 H 1 778 0.1152
55
+ 43 H14 34.1111 87.6993 62.1087 H 1 778 0.0507
56
+ 44 H15 34.4292 90.5844 65.3760 H 1 778 0.0504
57
+ 45 H16 36.8727 90.0338 65.5986 H 1 778 0.0577
58
+ 46 H17 30.5019 93.8568 62.0872 H 1 778 0.0584
59
+ 47 H18 30.1085 93.2038 66.3729 H 1 778 0.0584
60
+ 48 H19 37.9234 88.3282 64.0907 H 1 778 0.0493
61
+ 49 H20 33.0023 93.7499 62.3020 H 1 778 0.0701
62
+ 50 H21 32.5975 93.0985 66.5849 H 1 778 0.0701
63
+ @<TRIPOS>BOND
64
+ 1 1 2 1
65
+ 2 1 3 1
66
+ 3 1 4 1
67
+ 4 2 5 1
68
+ 5 3 6 1
69
+ 6 4 7 1
70
+ 7 5 8 1
71
+ 8 6 9 1
72
+ 9 6 10 2
73
+ 10 7 8 am
74
+ 11 7 11 2
75
+ 12 8 12 1
76
+ 13 9 13 1
77
+ 14 9 14 1
78
+ 15 10 15 1
79
+ 16 12 16 ar
80
+ 17 12 17 ar
81
+ 18 13 18 1
82
+ 19 14 15 2
83
+ 20 16 19 ar
84
+ 21 17 20 ar
85
+ 22 18 21 ar
86
+ 23 18 22 ar
87
+ 24 19 23 ar
88
+ 25 19 24 1
89
+ 26 20 23 ar
90
+ 27 21 25 ar
91
+ 28 22 26 ar
92
+ 29 25 27 ar
93
+ 30 26 27 ar
94
+ 31 27 28 1
95
+ 32 28 29 3
96
+ 33 1 30 1
97
+ 34 2 31 1
98
+ 35 2 32 1
99
+ 36 3 33 1
100
+ 37 3 34 1
101
+ 38 4 35 1
102
+ 39 4 36 1
103
+ 40 5 37 1
104
+ 41 5 38 1
105
+ 42 10 39 1
106
+ 43 13 40 1
107
+ 44 13 41 1
108
+ 45 14 42 1
109
+ 46 16 43 1
110
+ 47 17 44 1
111
+ 48 20 45 1
112
+ 49 21 46 1
113
+ 50 22 47 1
114
+ 51 23 48 1
115
+ 52 25 49 1
116
+ 53 26 50 1
117
+ @<TRIPOS>SUBSTRUCTURE
118
+ 1 778 1
119
+
1s64/1s64_ligand.sdf ADDED
@@ -0,0 +1,109 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1s64_ligand
2
+ -I-interpret-
3
+
4
+ 50 53 0 0 0 0 0 0 0 0999 V2000
5
+ 29.9290 90.2660 63.5610 N 0 3 0 0 0
6
+ 30.3220 89.3280 64.6290 C 0 0 0 0 0
7
+ 28.5150 90.5410 63.3000 C 0 0 0 0 0
8
+ 30.4760 89.9420 62.2280 C 0 0 0 0 0
9
+ 31.8420 89.5790 64.7200 C 0 0 0 0 0
10
+ 27.7940 91.1470 64.5070 C 0 0 0 0 0
11
+ 32.0220 89.6180 62.2620 C 0 0 0 0 0
12
+ 32.6800 89.4250 63.5250 N 0 0 0 0 0
13
+ 27.8360 92.5000 64.8060 N 0 0 0 0 0
14
+ 27.0460 90.4840 65.4150 C 0 0 0 0 0
15
+ 32.6120 89.4690 61.1980 O 0 0 0 0 0
16
+ 34.0680 89.1790 63.7160 C 0 0 0 0 0
17
+ 28.5530 93.6010 64.0680 C 0 0 0 0 0
18
+ 27.1110 92.7200 65.9090 C 0 0 0 0 0
19
+ 26.5880 91.5040 66.3440 N 0 0 0 0 0
20
+ 34.7000 88.2070 62.8640 C 0 0 0 0 0
21
+ 34.8790 89.8470 64.7210 C 0 0 0 0 0
22
+ 30.1000 93.5400 64.2140 C 0 0 0 0 0
23
+ 36.0850 87.8990 62.9940 C 0 0 0 0 0
24
+ 36.2720 89.5330 64.8480 C 0 0 0 0 0
25
+ 30.9490 93.6930 63.0610 C 0 0 0 0 0
26
+ 30.7260 93.3230 65.4900 C 0 0 0 0 0
27
+ 36.8700 88.5630 63.9890 C 0 0 0 0 0
28
+ 36.7750 86.7320 61.9500 Cl 0 0 0 0 0
29
+ 32.3790 93.6320 63.1810 C 0 0 0 0 0
30
+ 32.1440 93.2620 65.6140 C 0 0 0 0 0
31
+ 32.9740 93.4180 64.4470 C 0 0 0 0 0
32
+ 34.2820 93.3640 64.5530 C 0 0 0 0 0
33
+ 35.4410 93.3150 64.6460 N 0 0 0 0 0
34
+ 30.3356 91.0911 64.0018 H 0 0 0 0 0
35
+ 30.0644 88.2910 64.4138 H 0 0 0 0 0
36
+ 29.7965 89.4945 65.5693 H 0 0 0 0 0
37
+ 28.0297 89.5942 63.0628 H 0 0 0 0 0
38
+ 28.4608 91.2611 62.4835 H 0 0 0 0 0
39
+ 30.3316 90.8122 61.5877 H 0 0 0 0 0
40
+ 29.9576 89.0562 61.8610 H 0 0 0 0 0
41
+ 32.2048 88.8165 65.4092 H 0 0 0 0 0
42
+ 31.9304 90.6332 64.9826 H 0 0 0 0 0
43
+ 26.8320 89.4156 65.4449 H 0 0 0 0 0
44
+ 28.2211 94.5492 64.4909 H 0 0 0 0 0
45
+ 28.3192 93.4919 63.0090 H 0 0 0 0 0
46
+ 26.9558 93.6874 66.3866 H 0 0 0 0 0
47
+ 34.1079 87.6965 62.1045 H 0 0 0 0 0
48
+ 34.4267 90.5885 65.3796 H 0 0 0 0 0
49
+ 36.8760 90.0366 65.6028 H 0 0 0 0 0
50
+ 30.4994 93.8577 62.0818 H 0 0 0 0 0
51
+ 30.1050 93.2031 66.3778 H 0 0 0 0 0
52
+ 37.9292 88.3270 64.0913 H 0 0 0 0 0
53
+ 33.0058 93.7505 62.2971 H 0 0 0 0 0
54
+ 32.6001 93.0976 66.5903 H 0 0 0 0 0
55
+ 1 2 1 0 0 0
56
+ 1 3 1 0 0 0
57
+ 1 4 1 0 0 0
58
+ 2 5 1 0 0 0
59
+ 3 6 1 0 0 0
60
+ 4 7 1 0 0 0
61
+ 5 8 1 0 0 0
62
+ 6 9 4 0 0 0
63
+ 6 10 4 0 0 0
64
+ 7 8 1 0 0 0
65
+ 7 11 2 0 0 0
66
+ 8 12 1 0 0 0
67
+ 9 13 1 0 0 0
68
+ 9 14 4 0 0 0
69
+ 10 15 4 0 0 0
70
+ 12 16 4 0 0 0
71
+ 12 17 4 0 0 0
72
+ 13 18 1 0 0 0
73
+ 14 15 4 0 0 0
74
+ 16 19 4 0 0 0
75
+ 17 20 4 0 0 0
76
+ 18 21 4 0 0 0
77
+ 18 22 4 0 0 0
78
+ 19 23 4 0 0 0
79
+ 19 24 1 0 0 0
80
+ 20 23 4 0 0 0
81
+ 21 25 4 0 0 0
82
+ 22 26 4 0 0 0
83
+ 25 27 4 0 0 0
84
+ 26 27 4 0 0 0
85
+ 27 28 1 0 0 0
86
+ 28 29 3 0 0 0
87
+ 1 30 1 0 0 0
88
+ 2 31 1 0 0 0
89
+ 2 32 1 0 0 0
90
+ 3 33 1 0 0 0
91
+ 3 34 1 0 0 0
92
+ 4 35 1 0 0 0
93
+ 4 36 1 0 0 0
94
+ 5 37 1 0 0 0
95
+ 5 38 1 0 0 0
96
+ 10 39 1 0 0 0
97
+ 13 40 1 0 0 0
98
+ 13 41 1 0 0 0
99
+ 14 42 1 0 0 0
100
+ 16 43 1 0 0 0
101
+ 17 44 1 0 0 0
102
+ 20 45 1 0 0 0
103
+ 21 46 1 0 0 0
104
+ 22 47 1 0 0 0
105
+ 23 48 1 0 0 0
106
+ 25 49 1 0 0 0
107
+ 26 50 1 0 0 0
108
+ M END
109
+ $$$$
1s64/1s64_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1s64/1s64_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1swr/1swr_ligand.mol2 ADDED
@@ -0,0 +1,79 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1swr_ligand
7
+ 31 32 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C11 7.4080 -16.0990 24.0450 C.2 1 BTN 0.0348
14
+ 2 O11 7.0070 -14.9830 24.4470 O.co2 1 BTN -0.5690
15
+ 3 O12 6.7640 -16.7410 23.1830 O.co2 1 BTN -0.5690
16
+ 4 C10 8.6590 -16.6300 24.6440 C.3 1 BTN 0.0002
17
+ 5 C9 9.5830 -15.4990 25.1190 C.3 1 BTN -0.0414
18
+ 6 C8 10.3040 -14.8620 23.9330 C.3 1 BTN -0.0505
19
+ 7 C7 11.1450 -13.6110 24.3200 C.3 1 BTN -0.0389
20
+ 8 C2 11.9520 -12.9880 23.2080 C.3 1 BTN 0.0302
21
+ 9 S1 13.1150 -14.1100 22.3480 S.3 1 BTN -0.1527
22
+ 10 C6 13.7500 -12.7120 21.3850 C.3 1 BTN 0.0190
23
+ 11 C5 13.8110 -11.5200 22.3220 C.3 1 BTN 0.0750
24
+ 12 N1 15.0560 -11.4480 23.0560 N.am 1 BTN -0.2671
25
+ 13 C3 14.8650 -11.5730 24.3750 C.2 1 BTN 0.2580
26
+ 14 O3 15.7480 -11.5180 25.2520 O.2 1 BTN -0.4008
27
+ 15 N2 13.5530 -11.7380 24.6300 N.am 1 BTN -0.2668
28
+ 16 C4 12.7470 -11.7210 23.4340 C.3 1 BTN 0.0775
29
+ 17 H1 9.1888 -17.2308 23.8901 H 1 BTN 0.0430
30
+ 18 H2 8.4013 -17.2653 25.5042 H 1 BTN 0.0430
31
+ 19 H3 10.3276 -15.9092 25.8171 H 1 BTN 0.0283
32
+ 20 H4 8.9829 -14.7327 25.6315 H 1 BTN 0.0283
33
+ 21 H5 9.5521 -14.5600 23.1891 H 1 BTN 0.0267
34
+ 22 H6 10.9770 -15.6113 23.4908 H 1 BTN 0.0267
35
+ 23 H7 11.8428 -13.9077 25.1169 H 1 BTN 0.0277
36
+ 24 H8 10.4538 -12.8461 24.7037 H 1 BTN 0.0277
37
+ 25 H9 11.1847 -12.7160 22.4682 H 1 BTN 0.0435
38
+ 26 H10 13.0763 -12.4963 20.5426 H 1 BTN 0.0399
39
+ 27 H11 14.7547 -12.9428 21.0013 H 1 BTN 0.0399
40
+ 28 H12 13.6379 -10.5923 21.7568 H 1 BTN 0.0584
41
+ 29 H13 15.9513 -11.3202 22.6292 H 1 BTN 0.1849
42
+ 30 H14 13.1781 -11.8592 25.5491 H 1 BTN 0.1849
43
+ 31 H15 12.0475 -10.8725 23.4613 H 1 BTN 0.0587
44
+ @<TRIPOS>BOND
45
+ 1 1 4 1
46
+ 2 1 3 ar
47
+ 3 1 2 ar
48
+ 4 4 5 1
49
+ 5 5 6 1
50
+ 6 6 7 1
51
+ 7 7 8 1
52
+ 8 8 16 1
53
+ 9 8 9 1
54
+ 10 9 10 1
55
+ 11 10 11 1
56
+ 12 11 16 1
57
+ 13 11 12 1
58
+ 14 12 13 am
59
+ 15 13 15 am
60
+ 16 13 14 2
61
+ 17 15 16 1
62
+ 18 4 17 1
63
+ 19 4 18 1
64
+ 20 5 19 1
65
+ 21 5 20 1
66
+ 22 6 21 1
67
+ 23 6 22 1
68
+ 24 7 23 1
69
+ 25 7 24 1
70
+ 26 8 25 1
71
+ 27 10 26 1
72
+ 28 10 27 1
73
+ 29 11 28 1
74
+ 30 12 29 1
75
+ 31 15 30 1
76
+ 32 16 31 1
77
+ @<TRIPOS>SUBSTRUCTURE
78
+ 1 BTN 1
79
+
1swr/1swr_ligand.sdf ADDED
@@ -0,0 +1,71 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1swr_ligand
2
+ -I-interpret-
3
+
4
+ 32 33 0 0 0 0 0 0 0 0999 V2000
5
+ 7.4080 -16.0990 24.0450 C 0 0 0 0 0
6
+ 7.0070 -14.9830 24.4470 O 0 0 0 0 0
7
+ 6.7640 -16.7410 23.1830 O 0 0 0 0 0
8
+ 8.6590 -16.6300 24.6440 C 0 0 0 0 0
9
+ 9.5830 -15.4990 25.1190 C 0 0 0 0 0
10
+ 10.3040 -14.8620 23.9330 C 0 0 0 0 0
11
+ 11.1450 -13.6110 24.3200 C 0 0 0 0 0
12
+ 11.9520 -12.9880 23.2080 C 0 0 0 0 0
13
+ 13.1150 -14.1100 22.3480 S 0 0 0 0 0
14
+ 13.7500 -12.7120 21.3850 C 0 0 0 0 0
15
+ 13.8110 -11.5200 22.3220 C 0 0 0 0 0
16
+ 15.0560 -11.4480 23.0560 N 0 0 0 0 0
17
+ 14.8650 -11.5730 24.3750 C 0 0 0 0 0
18
+ 15.7480 -11.5180 25.2520 O 0 0 0 0 0
19
+ 13.5530 -11.7380 24.6300 N 0 0 0 0 0
20
+ 12.7470 -11.7210 23.4340 C 0 0 0 0 0
21
+ 7.2160 -17.5673 22.9972 H 0 0 0 0 0
22
+ 9.1854 -17.2089 23.8851 H 0 0 0 0 0
23
+ 8.3949 -17.2435 25.5054 H 0 0 0 0 0
24
+ 10.3242 -15.9117 25.8034 H 0 0 0 0 0
25
+ 8.9830 -14.7382 25.6183 H 0 0 0 0 0
26
+ 9.5441 -14.5396 23.2212 H 0 0 0 0 0
27
+ 10.9895 -15.6060 23.5272 H 0 0 0 0 0
28
+ 11.8625 -13.9441 25.0698 H 0 0 0 0 0
29
+ 10.4334 -12.8518 24.6446 H 0 0 0 0 0
30
+ 11.0719 -12.7232 22.6221 H 0 0 0 0 0
31
+ 13.1005 -12.5020 20.5352 H 0 0 0 0 0
32
+ 14.7376 -12.9375 20.9826 H 0 0 0 0 0
33
+ 13.6732 -10.6344 21.7016 H 0 0 0 0 0
34
+ 15.9692 -11.3177 22.6207 H 0 0 0 0 0
35
+ 13.1706 -11.8616 25.5675 H 0 0 0 0 0
36
+ 11.9773 -10.9502 23.4732 H 0 0 0 0 0
37
+ 1 4 1 0 0 0
38
+ 1 3 1 0 0 0
39
+ 1 2 2 0 0 0
40
+ 4 5 1 0 0 0
41
+ 5 6 1 0 0 0
42
+ 6 7 1 0 0 0
43
+ 7 8 1 0 0 0
44
+ 8 16 1 0 0 0
45
+ 8 9 1 0 0 0
46
+ 9 10 1 0 0 0
47
+ 10 11 1 0 0 0
48
+ 11 16 1 0 0 0
49
+ 11 12 1 0 0 0
50
+ 12 13 1 0 0 0
51
+ 13 15 1 0 0 0
52
+ 13 14 2 0 0 0
53
+ 15 16 1 0 0 0
54
+ 3 17 1 0 0 0
55
+ 4 18 1 0 0 0
56
+ 4 19 1 0 0 0
57
+ 5 20 1 0 0 0
58
+ 5 21 1 0 0 0
59
+ 6 22 1 0 0 0
60
+ 6 23 1 0 0 0
61
+ 7 24 1 0 0 0
62
+ 7 25 1 0 0 0
63
+ 8 26 1 0 0 0
64
+ 10 27 1 0 0 0
65
+ 10 28 1 0 0 0
66
+ 11 29 1 0 0 0
67
+ 12 30 1 0 0 0
68
+ 15 31 1 0 0 0
69
+ 16 32 1 0 0 0
70
+ M END
71
+ $$$$
1swr/1swr_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1swr/1swr_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1u9l/1u9l_ligand.mol2 ADDED
@@ -0,0 +1,262 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1u9l_ligand
7
+ 123 123 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 37.5600 58.9670 11.1710 N.4 1 ASN 0.2396
14
+ 2 CA 38.5700 57.8780 11.2930 C.3 1 ASN 0.0818
15
+ 3 C 39.7830 58.3800 12.0670 C.2 1 ASN 0.2291
16
+ 4 O 40.2610 59.4900 11.8370 O.2 1 ASN -0.3905
17
+ 5 CB 39.0250 57.4080 9.9070 C.3 1 ASN 0.0972
18
+ 6 CG 37.8630 57.0430 8.9930 C.2 1 ASN 0.1813
19
+ 7 OD1 38.0680 56.5310 7.8930 O.2 1 ASN -0.3969
20
+ 8 ND2 36.6400 57.3120 9.4420 N.am 1 ASN -0.3006
21
+ 9 N 40.2830 57.5600 12.9850 N.am 1 ARG -0.2609
22
+ 10 CA 41.4480 57.9470 13.7660 C.3 1 ARG 0.1314
23
+ 11 C 42.6750 57.8450 12.8710 C.2 1 ARG 0.2064
24
+ 12 O 42.6820 57.0980 11.8950 O.2 1 ARG -0.3942
25
+ 13 CB 41.6060 57.0290 14.9780 C.3 1 ARG -0.0092
26
+ 14 CG 41.8010 55.5800 14.6170 C.3 1 ARG -0.0156
27
+ 15 CD 41.7930 54.6930 15.8500 C.3 1 ARG 0.0627
28
+ 16 NE 41.9470 53.2890 15.4820 N.pl3 1 ARG -0.2723
29
+ 17 CZ 41.9740 52.2820 16.3480 C.cat 1 ARG 0.2882
30
+ 18 NH1 42.1180 51.0390 15.9090 N.pl3 1 ARG -0.2849
31
+ 19 NH2 41.8590 52.5170 17.6470 N.pl3 1 ARG -0.2849
32
+ 20 N 43.7310 58.6030 13.1860 N.am 1 PRO -0.2498
33
+ 21 CA 44.9410 58.5480 12.3620 C.3 1 PRO 0.1338
34
+ 22 C 45.6750 57.2090 12.4100 C.2 1 PRO 0.2041
35
+ 23 O 45.6780 56.5180 13.4330 O.2 1 PRO -0.3944
36
+ 24 CB 45.7900 59.6950 12.9130 C.3 1 PRO -0.0104
37
+ 25 CG 45.3660 59.7740 14.3480 C.3 1 PRO -0.0281
38
+ 26 CD 43.8680 59.5910 14.2700 C.3 1 PRO 0.0369
39
+ 27 N 46.2820 56.8500 11.2820 N.am 1 ILE -0.2635
40
+ 28 CA 47.0550 55.6220 11.1530 C.3 1 ILE 0.1335
41
+ 29 C 48.4830 56.0100 11.4920 C.2 1 ILE 0.2042
42
+ 30 O 49.1010 56.8110 10.7890 O.2 1 ILE -0.3944
43
+ 31 CB 47.0060 55.0900 9.7140 C.3 1 ILE -0.0037
44
+ 32 CG1 45.5570 54.7860 9.3320 C.3 1 ILE -0.0491
45
+ 33 CG2 47.8850 53.8550 9.5880 C.3 1 ILE -0.0582
46
+ 34 CD1 45.3690 54.4520 7.8700 C.3 1 ILE -0.0648
47
+ 35 N 49.0090 55.4330 12.5650 N.am 1 LEU -0.2637
48
+ 36 CA 50.3480 55.7730 13.0210 C.3 1 LEU 0.1312
49
+ 37 C 51.5060 54.9600 12.4540 C.2 1 LEU 0.2040
50
+ 38 O 51.4730 53.7300 12.4350 O.2 1 LEU -0.3944
51
+ 39 CB 50.3900 55.7050 14.5450 C.3 1 LEU -0.0101
52
+ 40 CG 49.3100 56.5070 15.2740 C.3 1 LEU -0.0425
53
+ 41 CD1 49.4320 56.2700 16.7740 C.3 1 LEU -0.0625
54
+ 42 CD2 49.4540 57.9920 14.9470 C.3 1 LEU -0.0625
55
+ 43 N 52.5290 55.6720 11.9900 N.am 1 SER -0.2616
56
+ 44 CA 53.7380 55.0520 11.4620 C.3 1 SER 0.1539
57
+ 45 C 54.7840 55.2570 12.5530 C.2 1 SER 0.2056
58
+ 46 O 54.5570 56.0280 13.4860 O.2 1 SER -0.3943
59
+ 47 CB 54.1950 55.7450 10.1730 C.3 1 SER 0.0843
60
+ 48 OG 53.2670 55.5540 9.1180 O.3 1 SER -0.3903
61
+ 49 N 55.9190 54.5740 12.4440 N.am 1 LEU -0.2694
62
+ 50 CA 56.9760 54.7070 13.4390 C.3 1 LEU 0.0946
63
+ 51 C 58.2780 55.1670 12.7840 C.2 1 LEU 0.0601
64
+ 52 O 58.4110 54.9900 11.5530 O.co2 1 LEU -0.5666
65
+ 53 CB 57.1890 53.3660 14.1480 C.3 1 LEU -0.0156
66
+ 54 CG 58.1680 53.3030 15.3210 C.3 1 LEU -0.0431
67
+ 55 CD1 57.6970 54.2130 16.4460 C.3 1 LEU -0.0625
68
+ 56 CD2 58.2640 51.8710 15.8090 C.3 1 LEU -0.0625
69
+ 57 OXT 59.1530 55.6890 13.5060 O.co2 1 LEU -0.5666
70
+ 58 H1 36.7609 58.6282 10.6583 H 1 ASN 0.2017
71
+ 59 H2 37.9664 59.7489 10.6816 H 1 ASN 0.2017
72
+ 60 H3 37.2695 59.2604 12.0905 H 1 ASN 0.2017
73
+ 61 H4 38.1197 57.0312 11.8317 H 1 ASN 0.1125
74
+ 62 H5 39.6662 56.5227 10.0298 H 1 ASN 0.0585
75
+ 63 H6 39.6024 58.2163 9.4345 H 1 ASN 0.0585
76
+ 64 H7 35.8419 57.0922 8.8810 H 1 ASN 0.1814
77
+ 65 H8 36.5188 57.7340 10.3405 H 1 ASN 0.1814
78
+ 66 H9 39.8552 56.6696 13.1404 H 1 ARG 0.1885
79
+ 67 H10 41.3298 58.9843 14.1125 H 1 ARG 0.0800
80
+ 68 H11 40.7017 57.1138 15.5985 H 1 ARG 0.0313
81
+ 69 H12 42.4800 57.3638 15.5559 H 1 ARG 0.0313
82
+ 70 H13 42.7662 55.4668 14.1016 H 1 ARG 0.0301
83
+ 71 H14 40.9879 55.2663 13.9458 H 1 ARG 0.0301
84
+ 72 H15 40.8388 54.8235 16.3815 H 1 ARG 0.0689
85
+ 73 H16 42.6232 54.9856 16.5097 H 1 ARG 0.0689
86
+ 74 H17 42.0413 53.0633 14.4815 H 1 ARG 0.2642
87
+ 75 H18 42.1393 50.2559 16.5777 H 1 ARG 0.2615
88
+ 76 H19 42.2085 50.8567 14.8993 H 1 ARG 0.2615
89
+ 77 H20 41.7472 53.4825 17.9878 H 1 ARG 0.2615
90
+ 78 H21 41.8814 51.7341 18.3160 H 1 ARG 0.2615
91
+ 79 H22 44.6787 58.7478 11.3126 H 1 PRO 0.0802
92
+ 80 H23 45.5733 60.6354 12.3851 H 1 PRO 0.0313
93
+ 81 H24 46.8629 59.4669 12.8305 H 1 PRO 0.0313
94
+ 82 H25 45.6228 60.7511 14.7830 H 1 PRO 0.0287
95
+ 83 H26 45.8316 58.9742 14.9425 H 1 PRO 0.0287
96
+ 84 H27 43.4639 59.2030 15.2166 H 1 PRO 0.0524
97
+ 85 H28 43.3637 60.5349 14.0154 H 1 PRO 0.0524
98
+ 86 H29 46.2041 57.4506 10.4862 H 1 ILE 0.1883
99
+ 87 H30 46.6806 54.8550 11.8469 H 1 ILE 0.0803
100
+ 88 H31 47.3925 55.8641 9.0348 H 1 ILE 0.0345
101
+ 89 H32 44.9437 55.6682 9.5678 H 1 ILE 0.0267
102
+ 90 H33 45.2129 53.9296 9.9304 H 1 ILE 0.0267
103
+ 91 H34 48.9174 54.1095 9.8697 H 1 ILE 0.0235
104
+ 92 H35 47.8665 53.4963 8.5483 H 1 ILE 0.0235
105
+ 93 H36 47.5068 53.0662 10.2549 H 1 ILE 0.0235
106
+ 94 H37 44.3062 54.2467 7.6746 H 1 ILE 0.0230
107
+ 95 H38 45.9665 53.5638 7.6170 H 1 ILE 0.0230
108
+ 96 H39 45.6974 55.3024 7.2544 H 1 ILE 0.0230
109
+ 97 H40 48.4760 54.7531 13.0686 H 1 LEU 0.1883
110
+ 98 H41 50.5235 56.8166 12.7209 H 1 LEU 0.0800
111
+ 99 H42 51.3701 56.0813 14.8734 H 1 LEU 0.0315
112
+ 100 H43 50.2846 54.6504 14.8395 H 1 LEU 0.0315
113
+ 101 H44 48.3200 56.1647 14.9384 H 1 LEU 0.0298
114
+ 102 H45 48.6564 56.8457 17.3004 H 1 LEU 0.0232
115
+ 103 H46 50.4255 56.5944 17.1169 H 1 LEU 0.0232
116
+ 104 H47 49.3020 55.1988 16.9878 H 1 LEU 0.0232
117
+ 105 H48 49.3627 58.1387 13.8607 H 1 LEU 0.0232
118
+ 106 H49 50.4390 58.3477 15.2835 H 1 LEU 0.0232
119
+ 107 H50 48.6640 58.5590 15.4612 H 1 LEU 0.0232
120
+ 108 H51 52.4665 56.6700 12.0038 H 1 SER 0.1884
121
+ 109 H52 53.5738 53.9815 11.2695 H 1 SER 0.0823
122
+ 110 H53 55.1682 55.3306 9.8711 H 1 SER 0.0606
123
+ 111 H54 54.2992 56.8230 10.3654 H 1 SER 0.0606
124
+ 112 H55 52.4248 55.9142 9.3695 H 1 SER 0.2097
125
+ 113 H56 56.0500 53.9588 11.6666 H 1 LEU 0.1875
126
+ 114 H57 56.6704 55.4582 14.1822 H 1 LEU 0.0726
127
+ 115 H58 57.5450 52.6522 13.3905 H 1 LEU 0.0308
128
+ 116 H59 56.2088 53.0406 14.5266 H 1 LEU 0.0308
129
+ 117 H60 59.1601 53.6368 14.9828 H 1 LEU 0.0297
130
+ 118 H61 58.4085 54.1593 17.2832 H 1 LEU 0.0232
131
+ 119 H62 56.7031 53.8888 16.7881 H 1 LEU 0.0232
132
+ 120 H63 57.6391 55.2487 16.0800 H 1 LEU 0.0232
133
+ 121 H64 58.6052 51.2254 14.9863 H 1 LEU 0.0232
134
+ 122 H65 57.2753 51.5340 16.1537 H 1 LEU 0.0232
135
+ 123 H66 58.9813 51.8144 16.6410 H 1 LEU 0.0232
136
+ @<TRIPOS>BOND
137
+ 1 1 2 1
138
+ 2 2 3 1
139
+ 3 2 5 1
140
+ 4 3 4 2
141
+ 5 3 9 am
142
+ 6 5 6 1
143
+ 7 6 7 2
144
+ 8 6 8 am
145
+ 9 9 10 1
146
+ 10 10 11 1
147
+ 11 10 13 1
148
+ 12 11 12 2
149
+ 13 11 20 am
150
+ 14 13 14 1
151
+ 15 14 15 1
152
+ 16 15 16 1
153
+ 17 16 17 ar
154
+ 18 17 18 ar
155
+ 19 17 19 ar
156
+ 20 20 21 1
157
+ 21 20 26 1
158
+ 22 21 22 1
159
+ 23 21 24 1
160
+ 24 22 23 2
161
+ 25 22 27 am
162
+ 26 24 25 1
163
+ 27 25 26 1
164
+ 28 27 28 1
165
+ 29 28 29 1
166
+ 30 28 31 1
167
+ 31 29 30 2
168
+ 32 29 35 am
169
+ 33 31 32 1
170
+ 34 31 33 1
171
+ 35 32 34 1
172
+ 36 35 36 1
173
+ 37 36 37 1
174
+ 38 36 39 1
175
+ 39 37 38 2
176
+ 40 37 43 am
177
+ 41 39 40 1
178
+ 42 40 41 1
179
+ 43 40 42 1
180
+ 44 43 44 1
181
+ 45 44 45 1
182
+ 46 44 47 1
183
+ 47 45 46 2
184
+ 48 45 49 am
185
+ 49 47 48 1
186
+ 50 49 50 1
187
+ 51 50 51 1
188
+ 52 50 53 1
189
+ 53 51 52 ar
190
+ 54 51 57 ar
191
+ 55 53 54 1
192
+ 56 54 55 1
193
+ 57 54 56 1
194
+ 58 1 58 1
195
+ 59 1 59 1
196
+ 60 1 60 1
197
+ 61 2 61 1
198
+ 62 5 62 1
199
+ 63 5 63 1
200
+ 64 8 64 1
201
+ 65 8 65 1
202
+ 66 9 66 1
203
+ 67 10 67 1
204
+ 68 13 68 1
205
+ 69 13 69 1
206
+ 70 14 70 1
207
+ 71 14 71 1
208
+ 72 15 72 1
209
+ 73 15 73 1
210
+ 74 16 74 1
211
+ 75 18 75 1
212
+ 76 18 76 1
213
+ 77 19 77 1
214
+ 78 19 78 1
215
+ 79 21 79 1
216
+ 80 24 80 1
217
+ 81 24 81 1
218
+ 82 25 82 1
219
+ 83 25 83 1
220
+ 84 26 84 1
221
+ 85 26 85 1
222
+ 86 27 86 1
223
+ 87 28 87 1
224
+ 88 31 88 1
225
+ 89 32 89 1
226
+ 90 32 90 1
227
+ 91 33 91 1
228
+ 92 33 92 1
229
+ 93 33 93 1
230
+ 94 34 94 1
231
+ 95 34 95 1
232
+ 96 34 96 1
233
+ 97 35 97 1
234
+ 98 36 98 1
235
+ 99 39 99 1
236
+ 100 39 100 1
237
+ 101 40 101 1
238
+ 102 41 102 1
239
+ 103 41 103 1
240
+ 104 41 104 1
241
+ 105 42 105 1
242
+ 106 42 106 1
243
+ 107 42 107 1
244
+ 108 43 108 1
245
+ 109 44 109 1
246
+ 110 47 110 1
247
+ 111 47 111 1
248
+ 112 48 112 1
249
+ 113 49 113 1
250
+ 114 50 114 1
251
+ 115 53 115 1
252
+ 116 53 116 1
253
+ 117 54 117 1
254
+ 118 55 118 1
255
+ 119 55 119 1
256
+ 120 55 120 1
257
+ 121 56 121 1
258
+ 122 56 122 1
259
+ 123 56 123 1
260
+ @<TRIPOS>SUBSTRUCTURE
261
+ 1 ASN 1
262
+
1u9l/1u9l_ligand.sdf ADDED
@@ -0,0 +1,252 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1u9l_ligand
2
+ -I-interpret-
3
+
4
+ 123123 0 0 0 0 0 0 0 0999 V2000
5
+ 37.5600 58.9670 11.1710 N 0 3 0 0 0
6
+ 38.5700 57.8780 11.2930 C 0 0 0 0 0
7
+ 39.7830 58.3800 12.0670 C 0 0 0 0 0
8
+ 40.2610 59.4900 11.8370 O 0 0 0 0 0
9
+ 39.0250 57.4080 9.9070 C 0 0 0 0 0
10
+ 37.8630 57.0430 8.9930 C 0 0 0 0 0
11
+ 38.0680 56.5310 7.8930 O 0 0 0 0 0
12
+ 36.6400 57.3120 9.4420 N 0 0 0 0 0
13
+ 40.2830 57.5600 12.9850 N 0 0 0 0 0
14
+ 41.4480 57.9470 13.7660 C 0 0 0 0 0
15
+ 42.6750 57.8450 12.8710 C 0 0 0 0 0
16
+ 42.6820 57.0980 11.8950 O 0 0 0 0 0
17
+ 41.6060 57.0290 14.9780 C 0 0 0 0 0
18
+ 41.8010 55.5800 14.6170 C 0 0 0 0 0
19
+ 41.7930 54.6930 15.8500 C 0 0 0 0 0
20
+ 41.9470 53.2890 15.4820 N 0 0 0 0 0
21
+ 41.9740 52.2820 16.3480 C 0 0 0 0 0
22
+ 42.1180 51.0390 15.9090 N 0 0 0 0 0
23
+ 41.8590 52.5170 17.6470 N 0 0 0 0 0
24
+ 43.7310 58.6030 13.1860 N 0 0 0 0 0
25
+ 44.9410 58.5480 12.3620 C 0 0 0 0 0
26
+ 45.6750 57.2090 12.4100 C 0 0 0 0 0
27
+ 45.6780 56.5180 13.4330 O 0 0 0 0 0
28
+ 45.7900 59.6950 12.9130 C 0 0 0 0 0
29
+ 45.3660 59.7740 14.3480 C 0 0 0 0 0
30
+ 43.8680 59.5910 14.2700 C 0 0 0 0 0
31
+ 46.2820 56.8500 11.2820 N 0 0 0 0 0
32
+ 47.0550 55.6220 11.1530 C 0 0 0 0 0
33
+ 48.4830 56.0100 11.4920 C 0 0 0 0 0
34
+ 49.1010 56.8110 10.7890 O 0 0 0 0 0
35
+ 47.0060 55.0900 9.7140 C 0 0 0 0 0
36
+ 45.5570 54.7860 9.3320 C 0 0 0 0 0
37
+ 47.8850 53.8550 9.5880 C 0 0 0 0 0
38
+ 45.3690 54.4520 7.8700 C 0 0 0 0 0
39
+ 49.0090 55.4330 12.5650 N 0 0 0 0 0
40
+ 50.3480 55.7730 13.0210 C 0 0 0 0 0
41
+ 51.5060 54.9600 12.4540 C 0 0 0 0 0
42
+ 51.4730 53.7300 12.4350 O 0 0 0 0 0
43
+ 50.3900 55.7050 14.5450 C 0 0 0 0 0
44
+ 49.3100 56.5070 15.2740 C 0 0 0 0 0
45
+ 49.4320 56.2700 16.7740 C 0 0 0 0 0
46
+ 49.4540 57.9920 14.9470 C 0 0 0 0 0
47
+ 52.5290 55.6720 11.9900 N 0 0 0 0 0
48
+ 53.7380 55.0520 11.4620 C 0 0 0 0 0
49
+ 54.7840 55.2570 12.5530 C 0 0 0 0 0
50
+ 54.5570 56.0280 13.4860 O 0 0 0 0 0
51
+ 54.1950 55.7450 10.1730 C 0 0 0 0 0
52
+ 53.2670 55.5540 9.1180 O 0 0 0 0 0
53
+ 55.9190 54.5740 12.4440 N 0 0 0 0 0
54
+ 56.9760 54.7070 13.4390 C 0 0 0 0 0
55
+ 58.2780 55.1670 12.7840 C 0 0 0 0 0
56
+ 58.4110 54.9900 11.5530 O 0 0 0 0 0
57
+ 57.1890 53.3660 14.1480 C 0 0 0 0 0
58
+ 58.1680 53.3030 15.3210 C 0 0 0 0 0
59
+ 57.6970 54.2130 16.4460 C 0 0 0 0 0
60
+ 58.2640 51.8710 15.8090 C 0 0 0 0 0
61
+ 59.1530 55.6890 13.5060 O 0 0 0 0 0
62
+ 37.2699 59.2659 12.1021 H 0 0 0 0 0
63
+ 37.9710 59.7559 10.6720 H 0 0 0 0 0
64
+ 36.7502 58.6219 10.6558 H 0 0 0 0 0
65
+ 38.1103 57.0436 11.8227 H 0 0 0 0 0
66
+ 39.6349 56.5148 10.0423 H 0 0 0 0 0
67
+ 39.5704 58.2282 9.4402 H 0 0 0 0 0
68
+ 35.8262 57.0931 8.8674 H 0 0 0 0 0
69
+ 36.5161 57.7372 10.3608 H 0 0 0 0 0
70
+ 39.8466 56.6518 13.1436 H 0 0 0 0 0
71
+ 41.3291 58.9679 14.1289 H 0 0 0 0 0
72
+ 40.6886 57.0992 15.5624 H 0 0 0 0 0
73
+ 42.4950 57.3530 15.5192 H 0 0 0 0 0
74
+ 42.7664 55.4745 14.1221 H 0 0 0 0 0
75
+ 40.9825 55.2733 13.9658 H 0 0 0 0 0
76
+ 40.8409 54.8180 16.3658 H 0 0 0 0 0
77
+ 42.6243 54.9800 16.4939 H 0 0 0 0 0
78
+ 42.0404 53.0655 14.4912 H 0 0 0 0 0
79
+ 42.1403 50.2636 16.5713 H 0 0 0 0 0
80
+ 42.2065 50.8583 14.9090 H 0 0 0 0 0
81
+ 41.7494 53.4733 17.9845 H 0 0 0 0 0
82
+ 44.7082 58.6470 11.3018 H 0 0 0 0 0
83
+ 45.6337 60.6304 12.3757 H 0 0 0 0 0
84
+ 46.8597 59.5195 12.7991 H 0 0 0 0 0
85
+ 45.6529 60.7125 14.8223 H 0 0 0 0 0
86
+ 45.8512 59.0250 14.9738 H 0 0 0 0 0
87
+ 43.4257 59.2616 15.2102 H 0 0 0 0 0
88
+ 43.3311 60.5195 14.0756 H 0 0 0 0 0
89
+ 46.2025 57.4626 10.4703 H 0 0 0 0 0
90
+ 46.6620 54.8404 11.8032 H 0 0 0 0 0
91
+ 47.3897 55.8443 9.0271 H 0 0 0 0 0
92
+ 44.9715 55.6818 9.5387 H 0 0 0 0 0
93
+ 45.2451 53.9143 9.9073 H 0 0 0 0 0
94
+ 48.9129 54.1149 9.8409 H 0 0 0 0 0
95
+ 47.5257 53.0838 10.2694 H 0 0 0 0 0
96
+ 47.8441 53.4845 8.5637 H 0 0 0 0 0
97
+ 45.6948 55.2954 7.2611 H 0 0 0 0 0
98
+ 45.9616 53.5718 7.6206 H 0 0 0 0 0
99
+ 44.3155 54.2488 7.6776 H 0 0 0 0 0
100
+ 48.4654 54.7395 13.0787 H 0 0 0 0 0
101
+ 50.5129 56.7782 12.6331 H 0 0 0 0 0
102
+ 51.3472 56.1300 14.8470 H 0 0 0 0 0
103
+ 50.2322 54.6601 14.8122 H 0 0 0 0 0
104
+ 48.3240 56.1793 14.9446 H 0 0 0 0 0
105
+ 49.3031 55.2083 16.9845 H 0 0 0 0 0
106
+ 50.4169 56.5918 17.1125 H 0 0 0 0 0
107
+ 48.6630 56.8409 17.2945 H 0 0 0 0 0
108
+ 50.4368 58.3393 15.2658 H 0 0 0 0 0
109
+ 49.3467 58.1381 13.8722 H 0 0 0 0 0
110
+ 48.6810 58.5546 15.4704 H 0 0 0 0 0
111
+ 52.4652 56.6899 12.0041 H 0 0 0 0 0
112
+ 53.5777 54.0022 11.2163 H 0 0 0 0 0
113
+ 55.1505 55.3154 9.8721 H 0 0 0 0 0
114
+ 54.2777 56.8141 10.3685 H 0 0 0 0 0
115
+ 53.5845 56.0000 8.3294 H 0 0 0 0 0
116
+ 56.0526 53.9465 11.6511 H 0 0 0 0 0
117
+ 56.6762 55.4578 14.1701 H 0 0 0 0 0
118
+ 57.6190 54.5755 11.2030 H 0 0 0 0 0
119
+ 57.6134 52.7086 13.3892 H 0 0 0 0 0
120
+ 56.2184 53.1141 14.5752 H 0 0 0 0 0
121
+ 59.1513 53.6418 14.9947 H 0 0 0 0 0
122
+ 57.6400 55.2389 16.0820 H 0 0 0 0 0
123
+ 56.7121 53.8908 16.7840 H 0 0 0 0 0
124
+ 58.4027 54.1589 17.2749 H 0 0 0 0 0
125
+ 57.2799 51.5321 16.1327 H 0 0 0 0 0
126
+ 58.6201 51.2353 14.9983 H 0 0 0 0 0
127
+ 58.9608 51.8195 16.6456 H 0 0 0 0 0
128
+ 1 2 1 0 0 0
129
+ 2 3 1 0 0 0
130
+ 2 5 1 0 0 0
131
+ 3 4 2 0 0 0
132
+ 3 9 1 0 0 0
133
+ 5 6 1 0 0 0
134
+ 6 7 2 0 0 0
135
+ 6 8 1 0 0 0
136
+ 9 10 1 0 0 0
137
+ 10 11 1 0 0 0
138
+ 10 13 1 0 0 0
139
+ 11 12 2 0 0 0
140
+ 11 20 1 0 0 0
141
+ 13 14 1 0 0 0
142
+ 14 15 1 0 0 0
143
+ 15 16 1 0 0 0
144
+ 16 17 1 0 0 0
145
+ 17 18 1 0 0 0
146
+ 17 19 2 0 0 0
147
+ 20 21 1 0 0 0
148
+ 20 26 1 0 0 0
149
+ 21 22 1 0 0 0
150
+ 21 24 1 0 0 0
151
+ 22 23 2 0 0 0
152
+ 22 27 1 0 0 0
153
+ 24 25 1 0 0 0
154
+ 25 26 1 0 0 0
155
+ 27 28 1 0 0 0
156
+ 28 29 1 0 0 0
157
+ 28 31 1 0 0 0
158
+ 29 30 2 0 0 0
159
+ 29 35 1 0 0 0
160
+ 31 32 1 0 0 0
161
+ 31 33 1 0 0 0
162
+ 32 34 1 0 0 0
163
+ 35 36 1 0 0 0
164
+ 36 37 1 0 0 0
165
+ 36 39 1 0 0 0
166
+ 37 38 2 0 0 0
167
+ 37 43 1 0 0 0
168
+ 39 40 1 0 0 0
169
+ 40 41 1 0 0 0
170
+ 40 42 1 0 0 0
171
+ 43 44 1 0 0 0
172
+ 44 45 1 0 0 0
173
+ 44 47 1 0 0 0
174
+ 45 46 2 0 0 0
175
+ 45 49 1 0 0 0
176
+ 47 48 1 0 0 0
177
+ 49 50 1 0 0 0
178
+ 50 51 1 0 0 0
179
+ 50 53 1 0 0 0
180
+ 51 52 1 0 0 0
181
+ 51 57 2 0 0 0
182
+ 53 54 1 0 0 0
183
+ 54 55 1 0 0 0
184
+ 54 56 1 0 0 0
185
+ 1 58 1 0 0 0
186
+ 1 59 1 0 0 0
187
+ 1 60 1 0 0 0
188
+ 2 61 1 0 0 0
189
+ 5 62 1 0 0 0
190
+ 5 63 1 0 0 0
191
+ 8 64 1 0 0 0
192
+ 8 65 1 0 0 0
193
+ 9 66 1 0 0 0
194
+ 10 67 1 0 0 0
195
+ 13 68 1 0 0 0
196
+ 13 69 1 0 0 0
197
+ 14 70 1 0 0 0
198
+ 14 71 1 0 0 0
199
+ 15 72 1 0 0 0
200
+ 15 73 1 0 0 0
201
+ 16 74 1 0 0 0
202
+ 18 75 1 0 0 0
203
+ 18 76 1 0 0 0
204
+ 19 77 1 0 0 0
205
+ 21 78 1 0 0 0
206
+ 24 79 1 0 0 0
207
+ 24 80 1 0 0 0
208
+ 25 81 1 0 0 0
209
+ 25 82 1 0 0 0
210
+ 26 83 1 0 0 0
211
+ 26 84 1 0 0 0
212
+ 27 85 1 0 0 0
213
+ 28 86 1 0 0 0
214
+ 31 87 1 0 0 0
215
+ 32 88 1 0 0 0
216
+ 32 89 1 0 0 0
217
+ 33 90 1 0 0 0
218
+ 33 91 1 0 0 0
219
+ 33 92 1 0 0 0
220
+ 34 93 1 0 0 0
221
+ 34 94 1 0 0 0
222
+ 34 95 1 0 0 0
223
+ 35 96 1 0 0 0
224
+ 36 97 1 0 0 0
225
+ 39 98 1 0 0 0
226
+ 39 99 1 0 0 0
227
+ 40100 1 0 0 0
228
+ 41101 1 0 0 0
229
+ 41102 1 0 0 0
230
+ 41103 1 0 0 0
231
+ 42104 1 0 0 0
232
+ 42105 1 0 0 0
233
+ 42106 1 0 0 0
234
+ 43107 1 0 0 0
235
+ 44108 1 0 0 0
236
+ 47109 1 0 0 0
237
+ 47110 1 0 0 0
238
+ 48111 1 0 0 0
239
+ 49112 1 0 0 0
240
+ 50113 1 0 0 0
241
+ 52114 1 0 0 0
242
+ 53115 1 0 0 0
243
+ 53116 1 0 0 0
244
+ 54117 1 0 0 0
245
+ 55118 1 0 0 0
246
+ 55119 1 0 0 0
247
+ 55120 1 0 0 0
248
+ 56121 1 0 0 0
249
+ 56122 1 0 0 0
250
+ 56123 1 0 0 0
251
+ M END
252
+ $$$$
1u9l/1u9l_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,1084 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N ALA A 1 57.674 62.738 8.732 1.00 0.00 N
3
+ ATOM 2 CA ALA A 1 56.951 63.834 8.092 1.00 0.00 C
4
+ ATOM 3 C ALA A 1 55.850 63.305 7.178 1.00 0.00 C
5
+ ATOM 4 CB ALA A 1 57.915 64.718 7.303 1.00 0.00 C
6
+ ATOM 5 O ALA A 1 54.704 63.754 7.253 1.00 0.00 O
7
+ ATOM 6 N HIS A 2 56.107 62.353 6.248 1.00 0.00 N
8
+ ATOM 7 CA HIS A 2 55.094 61.800 5.357 1.00 0.00 C
9
+ ATOM 8 C HIS A 2 53.985 61.111 6.143 1.00 0.00 C
10
+ ATOM 9 CB HIS A 2 55.729 60.816 4.372 1.00 0.00 C
11
+ ATOM 10 O HIS A 2 52.810 61.199 5.775 1.00 0.00 O
12
+ ATOM 11 CG HIS A 2 56.422 61.479 3.224 1.00 0.00 C
13
+ ATOM 12 CD2 HIS A 2 57.735 61.557 2.905 1.00 0.00 C
14
+ ATOM 13 ND1 HIS A 2 55.743 62.168 2.243 1.00 0.00 N
15
+ ATOM 14 CE1 HIS A 2 56.613 62.644 1.367 1.00 0.00 C
16
+ ATOM 15 NE2 HIS A 2 57.828 62.287 1.745 1.00 0.00 N
17
+ ATOM 16 N ALA A 3 54.442 60.347 7.158 1.00 0.00 N
18
+ ATOM 17 CA ALA A 3 53.436 59.659 7.964 1.00 0.00 C
19
+ ATOM 18 C ALA A 3 52.455 60.653 8.582 1.00 0.00 C
20
+ ATOM 19 CB ALA A 3 54.106 58.828 9.055 1.00 0.00 C
21
+ ATOM 20 O ALA A 3 51.254 60.387 8.651 1.00 0.00 O
22
+ ATOM 21 N ALA A 4 53.028 61.804 9.020 1.00 0.00 N
23
+ ATOM 22 CA ALA A 4 52.173 62.821 9.626 1.00 0.00 C
24
+ ATOM 23 C ALA A 4 51.193 63.393 8.604 1.00 0.00 C
25
+ ATOM 24 CB ALA A 4 53.019 63.940 10.230 1.00 0.00 C
26
+ ATOM 25 O ALA A 4 50.016 63.595 8.908 1.00 0.00 O
27
+ ATOM 26 N ILE A 5 51.637 63.612 7.407 1.00 0.00 N
28
+ ATOM 27 CA ILE A 5 50.799 64.151 6.342 1.00 0.00 C
29
+ ATOM 28 C ILE A 5 49.666 63.175 6.033 1.00 0.00 C
30
+ ATOM 29 CB ILE A 5 51.621 64.439 5.066 1.00 0.00 C
31
+ ATOM 30 O ILE A 5 48.504 63.577 5.923 1.00 0.00 O
32
+ ATOM 31 CG1 ILE A 5 52.597 65.595 5.309 1.00 0.00 C
33
+ ATOM 32 CG2 ILE A 5 50.696 64.744 3.884 1.00 0.00 C
34
+ ATOM 33 CD1 ILE A 5 53.653 65.754 4.223 1.00 0.00 C
35
+ ATOM 34 N ASP A 6 50.041 61.913 5.920 1.00 0.00 N
36
+ ATOM 35 CA ASP A 6 49.035 60.889 5.654 1.00 0.00 C
37
+ ATOM 36 C ASP A 6 47.992 60.840 6.769 1.00 0.00 C
38
+ ATOM 37 CB ASP A 6 49.695 59.517 5.492 1.00 0.00 C
39
+ ATOM 38 O ASP A 6 46.794 60.730 6.500 1.00 0.00 O
40
+ ATOM 39 CG ASP A 6 50.488 59.390 4.204 1.00 0.00 C
41
+ ATOM 40 OD1 ASP A 6 50.280 60.201 3.276 1.00 0.00 O
42
+ ATOM 41 OD2 ASP A 6 51.329 58.468 4.115 1.00 0.00 O
43
+ ATOM 42 N THR A 7 48.494 60.869 8.051 1.00 0.00 N
44
+ ATOM 43 CA THR A 7 47.617 60.840 9.216 1.00 0.00 C
45
+ ATOM 44 C THR A 7 46.682 62.047 9.219 1.00 0.00 C
46
+ ATOM 45 CB THR A 7 48.426 60.811 10.525 1.00 0.00 C
47
+ ATOM 46 O THR A 7 45.481 61.909 9.465 1.00 0.00 O
48
+ ATOM 47 CG2 THR A 7 47.507 60.861 11.741 1.00 0.00 C
49
+ ATOM 48 OG1 THR A 7 49.200 59.605 10.575 1.00 0.00 O
50
+ ATOM 49 N PHE A 8 47.117 63.199 8.971 1.00 0.00 N
51
+ ATOM 50 CA PHE A 8 46.330 64.427 8.977 1.00 0.00 C
52
+ ATOM 51 C PHE A 8 45.293 64.409 7.860 1.00 0.00 C
53
+ ATOM 52 CB PHE A 8 47.240 65.650 8.829 1.00 0.00 C
54
+ ATOM 53 O PHE A 8 44.125 64.733 8.086 1.00 0.00 O
55
+ ATOM 54 CG PHE A 8 48.065 65.944 10.052 1.00 0.00 C
56
+ ATOM 55 CD1 PHE A 8 47.842 65.259 11.240 1.00 0.00 C
57
+ ATOM 56 CD2 PHE A 8 49.066 66.906 10.014 1.00 0.00 C
58
+ ATOM 57 CE1 PHE A 8 48.603 65.529 12.374 1.00 0.00 C
59
+ ATOM 58 CE2 PHE A 8 49.832 67.182 11.143 1.00 0.00 C
60
+ ATOM 59 CZ PHE A 8 49.599 66.493 12.322 1.00 0.00 C
61
+ ATOM 60 N THR A 9 45.710 64.072 6.594 1.00 0.00 N
62
+ ATOM 61 CA THR A 9 44.770 64.026 5.480 1.00 0.00 C
63
+ ATOM 62 C THR A 9 43.646 63.033 5.761 1.00 0.00 C
64
+ ATOM 63 CB THR A 9 45.478 63.645 4.167 1.00 0.00 C
65
+ ATOM 64 O THR A 9 42.480 63.308 5.468 1.00 0.00 O
66
+ ATOM 65 CG2 THR A 9 46.443 64.740 3.724 1.00 0.00 C
67
+ ATOM 66 OG1 THR A 9 46.211 62.428 4.361 1.00 0.00 O
68
+ ATOM 67 N LYS A 10 44.085 61.969 6.347 1.00 0.00 N
69
+ ATOM 68 CA LYS A 10 43.141 60.883 6.590 1.00 0.00 C
70
+ ATOM 69 C LYS A 10 42.127 61.266 7.665 1.00 0.00 C
71
+ ATOM 70 CB LYS A 10 43.882 59.609 6.998 1.00 0.00 C
72
+ ATOM 71 O LYS A 10 40.921 61.103 7.474 1.00 0.00 O
73
+ ATOM 72 CG LYS A 10 42.968 58.423 7.275 1.00 0.00 C
74
+ ATOM 73 CD LYS A 10 43.765 57.174 7.627 1.00 0.00 C
75
+ ATOM 74 CE LYS A 10 42.850 56.000 7.951 1.00 0.00 C
76
+ ATOM 75 NZ LYS A 10 43.628 54.775 8.308 1.00 0.00 N
77
+ ATOM 76 N TYR A 11 42.557 61.731 8.881 1.00 0.00 N
78
+ ATOM 77 CA TYR A 11 41.690 61.872 10.044 1.00 0.00 C
79
+ ATOM 78 C TYR A 11 41.135 63.288 10.144 1.00 0.00 C
80
+ ATOM 79 CB TYR A 11 42.449 61.517 11.327 1.00 0.00 C
81
+ ATOM 80 O TYR A 11 40.118 63.519 10.803 1.00 0.00 O
82
+ ATOM 81 CG TYR A 11 42.702 60.039 11.493 1.00 0.00 C
83
+ ATOM 82 CD1 TYR A 11 41.664 59.163 11.800 1.00 0.00 C
84
+ ATOM 83 CD2 TYR A 11 43.982 59.515 11.342 1.00 0.00 C
85
+ ATOM 84 CE1 TYR A 11 41.894 57.801 11.956 1.00 0.00 C
86
+ ATOM 85 CE2 TYR A 11 44.223 58.153 11.496 1.00 0.00 C
87
+ ATOM 86 OH TYR A 11 43.409 55.957 11.955 1.00 0.00 O
88
+ ATOM 87 CZ TYR A 11 43.175 57.305 11.802 1.00 0.00 C
89
+ ATOM 88 N LEU A 12 41.775 64.207 9.458 1.00 0.00 N
90
+ ATOM 89 CA LEU A 12 41.344 65.587 9.651 1.00 0.00 C
91
+ ATOM 90 C LEU A 12 40.557 66.085 8.443 1.00 0.00 C
92
+ ATOM 91 CB LEU A 12 42.551 66.495 9.897 1.00 0.00 C
93
+ ATOM 92 O LEU A 12 40.095 67.227 8.425 1.00 0.00 O
94
+ ATOM 93 CG LEU A 12 43.460 66.112 11.066 1.00 0.00 C
95
+ ATOM 94 CD1 LEU A 12 44.663 67.048 11.131 1.00 0.00 C
96
+ ATOM 95 CD2 LEU A 12 42.684 66.139 12.379 1.00 0.00 C
97
+ ATOM 96 N ASP A 13 40.307 65.221 7.400 1.00 0.00 N
98
+ ATOM 97 CA ASP A 13 39.631 65.582 6.158 1.00 0.00 C
99
+ ATOM 98 C ASP A 13 40.232 66.850 5.553 1.00 0.00 C
100
+ ATOM 99 CB ASP A 13 38.133 65.774 6.398 1.00 0.00 C
101
+ ATOM 100 O ASP A 13 39.504 67.772 5.183 1.00 0.00 O
102
+ ATOM 101 CG ASP A 13 37.313 65.696 5.122 1.00 0.00 C
103
+ ATOM 102 OD1 ASP A 13 37.759 65.050 4.148 1.00 0.00 O
104
+ ATOM 103 OD2 ASP A 13 36.212 66.288 5.088 1.00 0.00 O
105
+ ATOM 104 N ILE A 14 41.511 66.960 5.412 1.00 0.00 N
106
+ ATOM 105 CA ILE A 14 42.218 68.077 4.795 1.00 0.00 C
107
+ ATOM 106 C ILE A 14 43.093 67.564 3.652 1.00 0.00 C
108
+ ATOM 107 CB ILE A 14 43.078 68.841 5.826 1.00 0.00 C
109
+ ATOM 108 O ILE A 14 43.367 66.366 3.561 1.00 0.00 O
110
+ ATOM 109 CG1 ILE A 14 44.111 67.903 6.461 1.00 0.00 C
111
+ ATOM 110 CG2 ILE A 14 42.192 69.484 6.897 1.00 0.00 C
112
+ ATOM 111 CD1 ILE A 14 45.067 68.594 7.424 1.00 0.00 C
113
+ ATOM 112 N ASP A 15 43.392 68.490 2.678 1.00 0.00 N
114
+ ATOM 113 CA ASP A 15 44.180 68.099 1.514 1.00 0.00 C
115
+ ATOM 114 C ASP A 15 45.666 68.025 1.857 1.00 0.00 C
116
+ ATOM 115 CB ASP A 15 43.955 69.078 0.360 1.00 0.00 C
117
+ ATOM 116 O ASP A 15 46.082 68.454 2.935 1.00 0.00 O
118
+ ATOM 117 CG ASP A 15 44.335 70.506 0.710 1.00 0.00 C
119
+ ATOM 118 OD1 ASP A 15 45.097 70.714 1.679 1.00 0.00 O
120
+ ATOM 119 OD2 ASP A 15 43.866 71.431 0.012 1.00 0.00 O
121
+ ATOM 120 N GLU A 16 46.446 67.374 1.003 1.00 0.00 N
122
+ ATOM 121 CA GLU A 16 47.871 67.155 1.235 1.00 0.00 C
123
+ ATOM 122 C GLU A 16 48.613 68.478 1.403 1.00 0.00 C
124
+ ATOM 123 CB GLU A 16 48.485 66.350 0.086 1.00 0.00 C
125
+ ATOM 124 O GLU A 16 49.571 68.565 2.173 1.00 0.00 O
126
+ ATOM 125 CG GLU A 16 49.869 65.797 0.394 1.00 0.00 C
127
+ ATOM 126 CD GLU A 16 50.392 64.857 -0.680 1.00 0.00 C
128
+ ATOM 127 OE1 GLU A 16 49.631 64.521 -1.616 1.00 0.00 O
129
+ ATOM 128 OE2 GLU A 16 51.573 64.452 -0.585 1.00 0.00 O
130
+ ATOM 129 N ASP A 17 48.222 69.461 0.641 1.00 0.00 N
131
+ ATOM 130 CA ASP A 17 48.893 70.754 0.738 1.00 0.00 C
132
+ ATOM 131 C ASP A 17 48.735 71.352 2.134 1.00 0.00 C
133
+ ATOM 132 CB ASP A 17 48.348 71.722 -0.314 1.00 0.00 C
134
+ ATOM 133 O ASP A 17 49.706 71.825 2.727 1.00 0.00 O
135
+ ATOM 134 CG ASP A 17 48.758 71.353 -1.729 1.00 0.00 C
136
+ ATOM 135 OD1 ASP A 17 49.817 70.715 -1.911 1.00 0.00 O
137
+ ATOM 136 OD2 ASP A 17 48.016 71.706 -2.672 1.00 0.00 O
138
+ ATOM 137 N PHE A 18 47.517 71.280 2.621 1.00 0.00 N
139
+ ATOM 138 CA PHE A 18 47.232 71.835 3.939 1.00 0.00 C
140
+ ATOM 139 C PHE A 18 47.937 71.032 5.028 1.00 0.00 C
141
+ ATOM 140 CB PHE A 18 45.723 71.861 4.200 1.00 0.00 C
142
+ ATOM 141 O PHE A 18 48.538 71.606 5.938 1.00 0.00 O
143
+ ATOM 142 CG PHE A 18 45.327 72.702 5.383 1.00 0.00 C
144
+ ATOM 143 CD1 PHE A 18 46.172 73.693 5.865 1.00 0.00 C
145
+ ATOM 144 CD2 PHE A 18 44.105 72.501 6.013 1.00 0.00 C
146
+ ATOM 145 CE1 PHE A 18 45.807 74.473 6.959 1.00 0.00 C
147
+ ATOM 146 CE2 PHE A 18 43.733 73.277 7.108 1.00 0.00 C
148
+ ATOM 147 CZ PHE A 18 44.586 74.261 7.580 1.00 0.00 C
149
+ ATOM 148 N ALA A 19 47.974 69.732 4.890 1.00 0.00 N
150
+ ATOM 149 CA ALA A 19 48.677 68.867 5.833 1.00 0.00 C
151
+ ATOM 150 C ALA A 19 50.171 69.179 5.856 1.00 0.00 C
152
+ ATOM 151 CB ALA A 19 48.448 67.399 5.482 1.00 0.00 C
153
+ ATOM 152 O ALA A 19 50.795 69.181 6.919 1.00 0.00 O
154
+ ATOM 153 N THR A 20 50.733 69.448 4.683 1.00 0.00 N
155
+ ATOM 154 CA THR A 20 52.147 69.789 4.567 1.00 0.00 C
156
+ ATOM 155 C THR A 20 52.453 71.086 5.312 1.00 0.00 C
157
+ ATOM 156 CB THR A 20 52.570 69.928 3.093 1.00 0.00 C
158
+ ATOM 157 O THR A 20 53.483 71.196 5.980 1.00 0.00 O
159
+ ATOM 158 CG2 THR A 20 54.034 70.340 2.977 1.00 0.00 C
160
+ ATOM 159 OG1 THR A 20 52.384 68.672 2.428 1.00 0.00 O
161
+ ATOM 160 N VAL A 21 51.517 71.994 5.201 1.00 0.00 N
162
+ ATOM 161 CA VAL A 21 51.704 73.266 5.891 1.00 0.00 C
163
+ ATOM 162 C VAL A 21 51.736 73.037 7.400 1.00 0.00 C
164
+ ATOM 163 CB VAL A 21 50.593 74.277 5.529 1.00 0.00 C
165
+ ATOM 164 O VAL A 21 52.589 73.588 8.100 1.00 0.00 O
166
+ ATOM 165 CG1 VAL A 21 50.635 75.484 6.464 1.00 0.00 C
167
+ ATOM 166 CG2 VAL A 21 50.730 74.720 4.072 1.00 0.00 C
168
+ ATOM 167 N LEU A 22 50.838 72.206 7.938 1.00 0.00 N
169
+ ATOM 168 CA LEU A 22 50.796 71.929 9.370 1.00 0.00 C
170
+ ATOM 169 C LEU A 22 52.097 71.287 9.838 1.00 0.00 C
171
+ ATOM 170 CB LEU A 22 49.614 71.014 9.703 1.00 0.00 C
172
+ ATOM 171 O LEU A 22 52.649 71.674 10.870 1.00 0.00 O
173
+ ATOM 172 CG LEU A 22 48.219 71.610 9.507 1.00 0.00 C
174
+ ATOM 173 CD1 LEU A 22 47.151 70.544 9.726 1.00 0.00 C
175
+ ATOM 174 CD2 LEU A 22 48.005 72.791 10.448 1.00 0.00 C
176
+ ATOM 175 N VAL A 23 52.689 70.339 9.056 1.00 0.00 N
177
+ ATOM 176 CA VAL A 23 53.917 69.634 9.408 1.00 0.00 C
178
+ ATOM 177 C VAL A 23 55.102 70.595 9.347 1.00 0.00 C
179
+ ATOM 178 CB VAL A 23 54.163 68.424 8.479 1.00 0.00 C
180
+ ATOM 179 O VAL A 23 55.980 70.563 10.211 1.00 0.00 O
181
+ ATOM 180 CG1 VAL A 23 55.556 67.841 8.710 1.00 0.00 C
182
+ ATOM 181 CG2 VAL A 23 53.091 67.357 8.696 1.00 0.00 C
183
+ ATOM 182 N GLU A 24 55.093 71.440 8.348 1.00 0.00 N
184
+ ATOM 183 CA GLU A 24 56.184 72.400 8.205 1.00 0.00 C
185
+ ATOM 184 C GLU A 24 56.187 73.408 9.351 1.00 0.00 C
186
+ ATOM 185 CB GLU A 24 56.085 73.130 6.863 1.00 0.00 C
187
+ ATOM 186 O GLU A 24 57.235 73.954 9.701 1.00 0.00 O
188
+ ATOM 187 CG GLU A 24 56.452 72.266 5.664 1.00 0.00 C
189
+ ATOM 188 CD GLU A 24 56.288 72.985 4.334 1.00 0.00 C
190
+ ATOM 189 OE1 GLU A 24 55.692 74.085 4.308 1.00 0.00 O
191
+ ATOM 190 OE2 GLU A 24 56.758 72.441 3.311 1.00 0.00 O
192
+ ATOM 191 N GLU A 25 55.023 73.662 9.927 1.00 0.00 N
193
+ ATOM 192 CA GLU A 25 54.906 74.624 11.019 1.00 0.00 C
194
+ ATOM 193 C GLU A 25 55.163 73.961 12.369 1.00 0.00 C
195
+ ATOM 194 CB GLU A 25 53.522 75.280 11.012 1.00 0.00 C
196
+ ATOM 195 O GLU A 25 55.084 74.613 13.412 1.00 0.00 O
197
+ ATOM 196 CG GLU A 25 53.285 76.203 9.825 1.00 0.00 C
198
+ ATOM 197 CD GLU A 25 54.194 77.422 9.822 1.00 0.00 C
199
+ ATOM 198 OE1 GLU A 25 54.596 77.881 10.915 1.00 0.00 O
200
+ ATOM 199 OE2 GLU A 25 54.505 77.922 8.718 1.00 0.00 O
201
+ ATOM 200 N GLY A 26 55.537 72.617 12.393 1.00 0.00 N
202
+ ATOM 201 CA GLY A 26 56.014 71.937 13.587 1.00 0.00 C
203
+ ATOM 202 C GLY A 26 54.989 70.992 14.186 1.00 0.00 C
204
+ ATOM 203 O GLY A 26 55.202 70.439 15.266 1.00 0.00 O
205
+ ATOM 204 N PHE A 27 53.851 70.814 13.597 1.00 0.00 N
206
+ ATOM 205 CA PHE A 27 52.815 69.921 14.103 1.00 0.00 C
207
+ ATOM 206 C PHE A 27 52.868 68.574 13.392 1.00 0.00 C
208
+ ATOM 207 CB PHE A 27 51.430 70.551 13.932 1.00 0.00 C
209
+ ATOM 208 O PHE A 27 52.767 68.509 12.166 1.00 0.00 O
210
+ ATOM 209 CG PHE A 27 51.265 71.862 14.652 1.00 0.00 C
211
+ ATOM 210 CD1 PHE A 27 50.965 71.893 16.008 1.00 0.00 C
212
+ ATOM 211 CD2 PHE A 27 51.410 73.065 13.973 1.00 0.00 C
213
+ ATOM 212 CE1 PHE A 27 50.812 73.104 16.678 1.00 0.00 C
214
+ ATOM 213 CE2 PHE A 27 51.259 74.279 14.635 1.00 0.00 C
215
+ ATOM 214 CZ PHE A 27 50.959 74.297 15.987 1.00 0.00 C
216
+ ATOM 215 N SER A 28 53.048 67.468 14.163 1.00 0.00 N
217
+ ATOM 216 CA SER A 28 53.248 66.169 13.531 1.00 0.00 C
218
+ ATOM 217 C SER A 28 52.284 65.127 14.089 1.00 0.00 C
219
+ ATOM 218 CB SER A 28 54.690 65.695 13.722 1.00 0.00 C
220
+ ATOM 219 O SER A 28 52.248 63.989 13.615 1.00 0.00 O
221
+ ATOM 220 OG SER A 28 55.010 65.605 15.100 1.00 0.00 O
222
+ ATOM 221 N THR A 29 51.533 65.445 15.117 1.00 0.00 N
223
+ ATOM 222 CA THR A 29 50.638 64.468 15.729 1.00 0.00 C
224
+ ATOM 223 C THR A 29 49.232 65.043 15.878 1.00 0.00 C
225
+ ATOM 224 CB THR A 29 51.161 64.018 17.105 1.00 0.00 C
226
+ ATOM 225 O THR A 29 49.057 66.261 15.933 1.00 0.00 O
227
+ ATOM 226 CG2 THR A 29 52.600 63.523 17.012 1.00 0.00 C
228
+ ATOM 227 OG1 THR A 29 51.104 65.122 18.017 1.00 0.00 O
229
+ ATOM 228 N LEU A 30 48.202 64.131 15.948 1.00 0.00 N
230
+ ATOM 229 CA LEU A 30 46.835 64.573 16.203 1.00 0.00 C
231
+ ATOM 230 C LEU A 30 46.732 65.258 17.562 1.00 0.00 C
232
+ ATOM 231 CB LEU A 30 45.867 63.390 16.139 1.00 0.00 C
233
+ ATOM 232 O LEU A 30 45.992 66.233 17.716 1.00 0.00 O
234
+ ATOM 233 CG LEU A 30 45.620 62.789 14.753 1.00 0.00 C
235
+ ATOM 234 CD1 LEU A 30 44.884 61.459 14.876 1.00 0.00 C
236
+ ATOM 235 CD2 LEU A 30 44.834 63.762 13.882 1.00 0.00 C
237
+ ATOM 236 N GLU A 31 47.496 64.788 18.577 1.00 0.00 N
238
+ ATOM 237 CA GLU A 31 47.451 65.356 19.922 1.00 0.00 C
239
+ ATOM 238 C GLU A 31 47.845 66.830 19.911 1.00 0.00 C
240
+ ATOM 239 CB GLU A 31 48.366 64.572 20.866 1.00 0.00 C
241
+ ATOM 240 O GLU A 31 47.237 67.645 20.609 1.00 0.00 O
242
+ ATOM 241 CG GLU A 31 47.826 63.204 21.253 1.00 0.00 C
243
+ ATOM 242 CD GLU A 31 48.210 62.109 20.270 1.00 0.00 C
244
+ ATOM 243 OE1 GLU A 31 48.840 62.416 19.233 1.00 0.00 O
245
+ ATOM 244 OE2 GLU A 31 47.881 60.932 20.542 1.00 0.00 O
246
+ ATOM 245 N GLU A 32 48.847 67.114 19.140 1.00 0.00 N
247
+ ATOM 246 CA GLU A 32 49.268 68.511 19.087 1.00 0.00 C
248
+ ATOM 247 C GLU A 32 48.161 69.401 18.530 1.00 0.00 C
249
+ ATOM 248 CB GLU A 32 50.537 68.658 18.242 1.00 0.00 C
250
+ ATOM 249 O GLU A 32 47.918 70.495 19.045 1.00 0.00 O
251
+ ATOM 250 CG GLU A 32 51.784 68.084 18.899 1.00 0.00 C
252
+ ATOM 251 CD GLU A 32 52.964 67.970 17.948 1.00 0.00 C
253
+ ATOM 252 OE1 GLU A 32 52.748 67.913 16.716 1.00 0.00 O
254
+ ATOM 253 OE2 GLU A 32 54.115 67.937 18.439 1.00 0.00 O
255
+ ATOM 254 N LEU A 33 47.503 68.939 17.546 1.00 0.00 N
256
+ ATOM 255 CA LEU A 33 46.434 69.710 16.919 1.00 0.00 C
257
+ ATOM 256 C LEU A 33 45.218 69.796 17.835 1.00 0.00 C
258
+ ATOM 257 CB LEU A 33 46.037 69.083 15.581 1.00 0.00 C
259
+ ATOM 258 O LEU A 33 44.481 70.784 17.803 1.00 0.00 O
260
+ ATOM 259 CG LEU A 33 47.100 69.102 14.481 1.00 0.00 C
261
+ ATOM 260 CD1 LEU A 33 46.575 68.416 13.224 1.00 0.00 C
262
+ ATOM 261 CD2 LEU A 33 47.529 70.533 14.176 1.00 0.00 C
263
+ ATOM 262 N ALA A 34 44.995 68.720 18.735 1.00 0.00 N
264
+ ATOM 263 CA ALA A 34 43.851 68.674 19.642 1.00 0.00 C
265
+ ATOM 264 C ALA A 34 44.074 69.576 20.853 1.00 0.00 C
266
+ ATOM 265 CB ALA A 34 43.587 67.239 20.093 1.00 0.00 C
267
+ ATOM 266 O ALA A 34 43.134 70.201 21.350 1.00 0.00 O
268
+ ATOM 267 N TYR A 35 45.303 69.780 21.333 1.00 0.00 N
269
+ ATOM 268 CA TYR A 35 45.433 70.311 22.685 1.00 0.00 C
270
+ ATOM 269 C TYR A 35 46.365 71.516 22.711 1.00 0.00 C
271
+ ATOM 270 CB TYR A 35 45.951 69.231 23.640 1.00 0.00 C
272
+ ATOM 271 O TYR A 35 46.444 72.227 23.716 1.00 0.00 O
273
+ ATOM 272 CG TYR A 35 44.987 68.086 23.840 1.00 0.00 C
274
+ ATOM 273 CD1 TYR A 35 43.794 68.267 24.535 1.00 0.00 C
275
+ ATOM 274 CD2 TYR A 35 45.269 66.821 23.335 1.00 0.00 C
276
+ ATOM 275 CE1 TYR A 35 42.905 67.214 24.724 1.00 0.00 C
277
+ ATOM 276 CE2 TYR A 35 44.388 65.761 23.518 1.00 0.00 C
278
+ ATOM 277 OH TYR A 35 42.333 64.921 24.396 1.00 0.00 O
279
+ ATOM 278 CZ TYR A 35 43.210 65.967 24.211 1.00 0.00 C
280
+ ATOM 279 N VAL A 36 47.190 71.716 21.624 1.00 0.00 N
281
+ ATOM 280 CA VAL A 36 48.044 72.899 21.644 1.00 0.00 C
282
+ ATOM 281 C VAL A 36 47.185 74.154 21.795 1.00 0.00 C
283
+ ATOM 282 CB VAL A 36 48.910 72.996 20.369 1.00 0.00 C
284
+ ATOM 283 O VAL A 36 46.033 74.181 21.356 1.00 0.00 O
285
+ ATOM 284 CG1 VAL A 36 48.060 73.409 19.168 1.00 0.00 C
286
+ ATOM 285 CG2 VAL A 36 50.058 73.982 20.579 1.00 0.00 C
287
+ ATOM 286 N PRO A 37 47.695 75.155 22.524 1.00 0.00 N
288
+ ATOM 287 CA PRO A 37 46.893 76.378 22.604 1.00 0.00 C
289
+ ATOM 288 C PRO A 37 46.474 76.899 21.231 1.00 0.00 C
290
+ ATOM 289 CB PRO A 37 47.828 77.368 23.303 1.00 0.00 C
291
+ ATOM 290 O PRO A 37 47.267 76.868 20.287 1.00 0.00 O
292
+ ATOM 291 CG PRO A 37 48.843 76.514 23.991 1.00 0.00 C
293
+ ATOM 292 CD PRO A 37 49.017 75.249 23.201 1.00 0.00 C
294
+ ATOM 293 N MET A 38 45.146 77.316 21.099 1.00 0.00 N
295
+ ATOM 294 CA MET A 38 44.616 77.780 19.820 1.00 0.00 C
296
+ ATOM 295 C MET A 38 45.510 78.859 19.220 1.00 0.00 C
297
+ ATOM 296 CB MET A 38 43.192 78.314 19.989 1.00 0.00 C
298
+ ATOM 297 O MET A 38 45.662 78.937 18.000 1.00 0.00 O
299
+ ATOM 298 CG MET A 38 42.144 77.225 20.155 1.00 0.00 C
300
+ ATOM 299 SD MET A 38 40.441 77.899 20.258 1.00 0.00 S
301
+ ATOM 300 CE MET A 38 40.246 78.540 18.572 1.00 0.00 C
302
+ ATOM 301 N LYS A 39 46.082 79.717 20.133 1.00 0.00 N
303
+ ATOM 302 CA LYS A 39 46.900 80.825 19.648 1.00 0.00 C
304
+ ATOM 303 C LYS A 39 48.044 80.321 18.773 1.00 0.00 C
305
+ ATOM 304 CB LYS A 39 47.453 81.637 20.819 1.00 0.00 C
306
+ ATOM 305 O LYS A 39 48.435 80.985 17.811 1.00 0.00 O
307
+ ATOM 306 CG LYS A 39 48.422 80.865 21.704 1.00 0.00 C
308
+ ATOM 307 CD LYS A 39 48.930 81.721 22.857 1.00 0.00 C
309
+ ATOM 308 CE LYS A 39 49.957 80.975 23.698 1.00 0.00 C
310
+ ATOM 309 NZ LYS A 39 50.461 81.813 24.828 1.00 0.00 N
311
+ ATOM 310 N GLU A 40 48.587 79.239 19.104 1.00 0.00 N
312
+ ATOM 311 CA GLU A 40 49.717 78.707 18.347 1.00 0.00 C
313
+ ATOM 312 C GLU A 40 49.294 78.291 16.942 1.00 0.00 C
314
+ ATOM 313 CB GLU A 40 50.344 77.519 19.081 1.00 0.00 C
315
+ ATOM 314 O GLU A 40 50.037 78.493 15.979 1.00 0.00 O
316
+ ATOM 315 CG GLU A 40 51.093 77.904 20.349 1.00 0.00 C
317
+ ATOM 316 CD GLU A 40 51.917 76.767 20.929 1.00 0.00 C
318
+ ATOM 317 OE1 GLU A 40 52.464 75.955 20.148 1.00 0.00 O
319
+ ATOM 318 OE2 GLU A 40 52.015 76.685 22.174 1.00 0.00 O
320
+ ATOM 319 N LEU A 41 48.098 77.701 16.796 1.00 0.00 N
321
+ ATOM 320 CA LEU A 41 47.590 77.313 15.486 1.00 0.00 C
322
+ ATOM 321 C LEU A 41 47.203 78.540 14.667 1.00 0.00 C
323
+ ATOM 322 CB LEU A 41 46.383 76.382 15.632 1.00 0.00 C
324
+ ATOM 323 O LEU A 41 47.409 78.573 13.453 1.00 0.00 O
325
+ ATOM 324 CG LEU A 41 46.675 74.968 16.139 1.00 0.00 C
326
+ ATOM 325 CD1 LEU A 41 45.373 74.237 16.448 1.00 0.00 C
327
+ ATOM 326 CD2 LEU A 41 47.500 74.194 15.117 1.00 0.00 C
328
+ ATOM 327 N LEU A 42 46.705 79.588 15.321 1.00 0.00 N
329
+ ATOM 328 CA LEU A 42 46.262 80.803 14.646 1.00 0.00 C
330
+ ATOM 329 C LEU A 42 47.453 81.590 14.106 1.00 0.00 C
331
+ ATOM 330 CB LEU A 42 45.447 81.680 15.599 1.00 0.00 C
332
+ ATOM 331 O LEU A 42 47.284 82.494 13.286 1.00 0.00 O
333
+ ATOM 332 CG LEU A 42 44.054 81.166 15.968 1.00 0.00 C
334
+ ATOM 333 CD1 LEU A 42 43.470 81.991 17.111 1.00 0.00 C
335
+ ATOM 334 CD2 LEU A 42 43.132 81.197 14.755 1.00 0.00 C
336
+ ATOM 335 N GLU A 43 48.564 81.234 14.669 1.00 0.00 N
337
+ ATOM 336 CA GLU A 43 49.757 81.908 14.166 1.00 0.00 C
338
+ ATOM 337 C GLU A 43 50.134 81.401 12.777 1.00 0.00 C
339
+ ATOM 338 CB GLU A 43 50.930 81.718 15.131 1.00 0.00 C
340
+ ATOM 339 O GLU A 43 50.952 82.013 12.087 1.00 0.00 O
341
+ ATOM 340 CG GLU A 43 50.800 82.514 16.422 1.00 0.00 C
342
+ ATOM 341 CD GLU A 43 51.968 82.311 17.373 1.00 0.00 C
343
+ ATOM 342 OE1 GLU A 43 52.884 81.520 17.049 1.00 0.00 O
344
+ ATOM 343 OE2 GLU A 43 51.968 82.947 18.451 1.00 0.00 O
345
+ ATOM 344 N ILE A 44 49.687 80.319 12.412 1.00 0.00 N
346
+ ATOM 345 CA ILE A 44 49.926 79.771 11.081 1.00 0.00 C
347
+ ATOM 346 C ILE A 44 49.143 80.575 10.045 1.00 0.00 C
348
+ ATOM 347 CB ILE A 44 49.539 78.278 11.006 1.00 0.00 C
349
+ ATOM 348 O ILE A 44 47.935 80.774 10.189 1.00 0.00 O
350
+ ATOM 349 CG1 ILE A 44 50.332 77.469 12.039 1.00 0.00 C
351
+ ATOM 350 CG2 ILE A 44 49.764 77.732 9.594 1.00 0.00 C
352
+ ATOM 351 CD1 ILE A 44 49.875 76.022 12.175 1.00 0.00 C
353
+ ATOM 352 N GLU A 45 49.799 81.094 9.024 1.00 0.00 N
354
+ ATOM 353 CA GLU A 45 49.194 81.913 7.979 1.00 0.00 C
355
+ ATOM 354 C GLU A 45 48.091 81.151 7.250 1.00 0.00 C
356
+ ATOM 355 CB GLU A 45 50.255 82.383 6.981 1.00 0.00 C
357
+ ATOM 356 O GLU A 45 48.285 80.001 6.849 1.00 0.00 O
358
+ ATOM 357 CG GLU A 45 49.838 83.601 6.168 1.00 0.00 C
359
+ ATOM 358 CD GLU A 45 50.920 84.086 5.216 1.00 0.00 C
360
+ ATOM 359 OE1 GLU A 45 52.065 83.584 5.293 1.00 0.00 O
361
+ ATOM 360 OE2 GLU A 45 50.621 84.975 4.389 1.00 0.00 O
362
+ ATOM 361 N GLY A 46 46.933 81.731 7.211 1.00 0.00 N
363
+ ATOM 362 CA GLY A 46 45.820 81.134 6.491 1.00 0.00 C
364
+ ATOM 363 C GLY A 46 44.842 80.410 7.398 1.00 0.00 C
365
+ ATOM 364 O GLY A 46 43.793 79.948 6.944 1.00 0.00 O
366
+ ATOM 365 N LEU A 47 45.208 80.256 8.588 1.00 0.00 N
367
+ ATOM 366 CA LEU A 47 44.277 79.608 9.506 1.00 0.00 C
368
+ ATOM 367 C LEU A 47 43.490 80.641 10.303 1.00 0.00 C
369
+ ATOM 368 CB LEU A 47 45.029 78.674 10.460 1.00 0.00 C
370
+ ATOM 369 O LEU A 47 44.077 81.511 10.952 1.00 0.00 O
371
+ ATOM 370 CG LEU A 47 45.637 77.416 9.839 1.00 0.00 C
372
+ ATOM 371 CD1 LEU A 47 46.297 76.560 10.914 1.00 0.00 C
373
+ ATOM 372 CD2 LEU A 47 44.572 76.619 9.093 1.00 0.00 C
374
+ ATOM 373 N ASP A 48 42.174 80.596 10.112 1.00 0.00 N
375
+ ATOM 374 CA ASP A 48 41.293 81.435 10.919 1.00 0.00 C
376
+ ATOM 375 C ASP A 48 40.641 80.627 12.039 1.00 0.00 C
377
+ ATOM 376 CB ASP A 48 40.219 82.083 10.045 1.00 0.00 C
378
+ ATOM 377 O ASP A 48 40.836 79.413 12.132 1.00 0.00 O
379
+ ATOM 378 CG ASP A 48 39.368 81.070 9.300 1.00 0.00 C
380
+ ATOM 379 OD1 ASP A 48 39.523 79.853 9.537 1.00 0.00 O
381
+ ATOM 380 OD2 ASP A 48 38.539 81.492 8.466 1.00 0.00 O
382
+ ATOM 381 N GLU A 49 39.904 81.283 12.914 1.00 0.00 N
383
+ ATOM 382 CA GLU A 49 39.377 80.662 14.125 1.00 0.00 C
384
+ ATOM 383 C GLU A 49 38.419 79.523 13.790 1.00 0.00 C
385
+ ATOM 384 CB GLU A 49 38.671 81.702 15.000 1.00 0.00 C
386
+ ATOM 385 O GLU A 49 38.505 78.440 14.372 1.00 0.00 O
387
+ ATOM 386 CG GLU A 49 38.329 81.202 16.396 1.00 0.00 C
388
+ ATOM 387 CD GLU A 49 37.829 82.301 17.320 1.00 0.00 C
389
+ ATOM 388 OE1 GLU A 49 37.708 83.464 16.872 1.00 0.00 O
390
+ ATOM 389 OE2 GLU A 49 37.556 81.996 18.503 1.00 0.00 O
391
+ ATOM 390 N PRO A 50 37.493 79.707 12.855 1.00 0.00 N
392
+ ATOM 391 CA PRO A 50 36.581 78.604 12.545 1.00 0.00 C
393
+ ATOM 392 C PRO A 50 37.307 77.369 12.018 1.00 0.00 C
394
+ ATOM 393 CB PRO A 50 35.662 79.197 11.474 1.00 0.00 C
395
+ ATOM 394 O PRO A 50 36.957 76.242 12.378 1.00 0.00 O
396
+ ATOM 395 CG PRO A 50 35.708 80.672 11.705 1.00 0.00 C
397
+ ATOM 396 CD PRO A 50 37.065 81.030 12.238 1.00 0.00 C
398
+ ATOM 397 N THR A 51 38.343 77.607 11.194 1.00 0.00 N
399
+ ATOM 398 CA THR A 51 39.117 76.507 10.630 1.00 0.00 C
400
+ ATOM 399 C THR A 51 39.892 75.775 11.721 1.00 0.00 C
401
+ ATOM 400 CB THR A 51 40.093 77.007 9.549 1.00 0.00 C
402
+ ATOM 401 O THR A 51 39.955 74.544 11.727 1.00 0.00 O
403
+ ATOM 402 CG2 THR A 51 40.861 75.847 8.923 1.00 0.00 C
404
+ ATOM 403 OG1 THR A 51 39.355 77.684 8.524 1.00 0.00 O
405
+ ATOM 404 N VAL A 52 40.497 76.503 12.642 1.00 0.00 N
406
+ ATOM 405 CA VAL A 52 41.252 75.904 13.738 1.00 0.00 C
407
+ ATOM 406 C VAL A 52 40.313 75.104 14.638 1.00 0.00 C
408
+ ATOM 407 CB VAL A 52 42.000 76.974 14.565 1.00 0.00 C
409
+ ATOM 408 O VAL A 52 40.642 73.994 15.061 1.00 0.00 O
410
+ ATOM 409 CG1 VAL A 52 42.521 76.380 15.872 1.00 0.00 C
411
+ ATOM 410 CG2 VAL A 52 43.145 77.573 13.750 1.00 0.00 C
412
+ ATOM 411 N GLU A 53 39.128 75.652 14.891 1.00 0.00 N
413
+ ATOM 412 CA GLU A 53 38.149 74.947 15.715 1.00 0.00 C
414
+ ATOM 413 C GLU A 53 37.745 73.621 15.079 1.00 0.00 C
415
+ ATOM 414 CB GLU A 53 36.912 75.820 15.945 1.00 0.00 C
416
+ ATOM 415 O GLU A 53 37.637 72.604 15.768 1.00 0.00 O
417
+ ATOM 416 CG GLU A 53 37.100 76.882 17.020 1.00 0.00 C
418
+ ATOM 417 CD GLU A 53 35.890 77.785 17.187 1.00 0.00 C
419
+ ATOM 418 OE1 GLU A 53 34.903 77.625 16.433 1.00 0.00 O
420
+ ATOM 419 OE2 GLU A 53 35.927 78.662 18.079 1.00 0.00 O
421
+ ATOM 420 N ALA A 54 37.516 73.686 13.758 1.00 0.00 N
422
+ ATOM 421 CA ALA A 54 37.128 72.478 13.035 1.00 0.00 C
423
+ ATOM 422 C ALA A 54 38.246 71.440 13.063 1.00 0.00 C
424
+ ATOM 423 CB ALA A 54 36.758 72.818 11.593 1.00 0.00 C
425
+ ATOM 424 O ALA A 54 37.990 70.248 13.250 1.00 0.00 O
426
+ ATOM 425 N LEU A 55 39.443 71.936 12.919 1.00 0.00 N
427
+ ATOM 426 CA LEU A 55 40.608 71.057 12.935 1.00 0.00 C
428
+ ATOM 427 C LEU A 55 40.766 70.391 14.298 1.00 0.00 C
429
+ ATOM 428 CB LEU A 55 41.876 71.842 12.588 1.00 0.00 C
430
+ ATOM 429 O LEU A 55 41.013 69.186 14.379 1.00 0.00 O
431
+ ATOM 430 CG LEU A 55 42.158 72.049 11.099 1.00 0.00 C
432
+ ATOM 431 CD1 LEU A 55 43.273 73.072 10.908 1.00 0.00 C
433
+ ATOM 432 CD2 LEU A 55 42.521 70.726 10.434 1.00 0.00 C
434
+ ATOM 433 N ARG A 56 40.669 71.158 15.282 1.00 0.00 N
435
+ ATOM 434 CA ARG A 56 40.809 70.665 16.648 1.00 0.00 C
436
+ ATOM 435 C ARG A 56 39.738 69.627 16.968 1.00 0.00 C
437
+ ATOM 436 CB ARG A 56 40.734 71.821 17.648 1.00 0.00 C
438
+ ATOM 437 O ARG A 56 40.031 68.588 17.564 1.00 0.00 O
439
+ ATOM 438 CG ARG A 56 41.991 72.675 17.697 1.00 0.00 C
440
+ ATOM 439 CD ARG A 56 41.906 73.741 18.781 1.00 0.00 C
441
+ ATOM 440 NE ARG A 56 42.132 73.177 20.110 1.00 0.00 N
442
+ ATOM 441 NH1 ARG A 56 44.364 73.766 20.206 1.00 0.00 N
443
+ ATOM 442 NH2 ARG A 56 43.389 72.660 21.961 1.00 0.00 N
444
+ ATOM 443 CZ ARG A 56 43.294 73.203 20.756 1.00 0.00 C
445
+ ATOM 444 N GLU A 57 38.511 69.919 16.617 1.00 0.00 N
446
+ ATOM 445 CA GLU A 57 37.410 68.985 16.841 1.00 0.00 C
447
+ ATOM 446 C GLU A 57 37.652 67.664 16.116 1.00 0.00 C
448
+ ATOM 447 CB GLU A 57 36.084 69.599 16.386 1.00 0.00 C
449
+ ATOM 448 O GLU A 57 37.429 66.591 16.680 1.00 0.00 O
450
+ ATOM 449 CG GLU A 57 34.861 68.789 16.790 1.00 0.00 C
451
+ ATOM 450 CD GLU A 57 33.550 69.427 16.360 1.00 0.00 C
452
+ ATOM 451 OE1 GLU A 57 33.576 70.529 15.768 1.00 0.00 O
453
+ ATOM 452 OE2 GLU A 57 32.487 68.819 16.619 1.00 0.00 O
454
+ ATOM 453 N ARG A 58 38.179 67.772 14.877 1.00 0.00 N
455
+ ATOM 454 CA ARG A 58 38.461 66.563 14.110 1.00 0.00 C
456
+ ATOM 455 C ARG A 58 39.613 65.778 14.730 1.00 0.00 C
457
+ ATOM 456 CB ARG A 58 38.788 66.912 12.656 1.00 0.00 C
458
+ ATOM 457 O ARG A 58 39.592 64.546 14.746 1.00 0.00 O
459
+ ATOM 458 CG ARG A 58 37.584 67.370 11.848 1.00 0.00 C
460
+ ATOM 459 CD ARG A 58 37.965 67.712 10.414 1.00 0.00 C
461
+ ATOM 460 NE ARG A 58 36.883 68.407 9.720 1.00 0.00 N
462
+ ATOM 461 NH1 ARG A 58 38.240 69.318 8.087 1.00 0.00 N
463
+ ATOM 462 NH2 ARG A 58 35.987 69.741 8.081 1.00 0.00 N
464
+ ATOM 463 CZ ARG A 58 37.039 69.154 8.631 1.00 0.00 C
465
+ ATOM 464 N ALA A 59 40.562 66.475 15.208 1.00 0.00 N
466
+ ATOM 465 CA ALA A 59 41.693 65.818 15.860 1.00 0.00 C
467
+ ATOM 466 C ALA A 59 41.248 65.091 17.127 1.00 0.00 C
468
+ ATOM 467 CB ALA A 59 42.782 66.837 16.189 1.00 0.00 C
469
+ ATOM 468 O ALA A 59 41.669 63.960 17.381 1.00 0.00 O
470
+ ATOM 469 N LYS A 60 40.370 65.686 17.982 1.00 0.00 N
471
+ ATOM 470 CA LYS A 60 39.854 65.074 19.203 1.00 0.00 C
472
+ ATOM 471 C LYS A 60 39.007 63.845 18.886 1.00 0.00 C
473
+ ATOM 472 CB LYS A 60 39.033 66.084 20.006 1.00 0.00 C
474
+ ATOM 473 O LYS A 60 39.118 62.817 19.559 1.00 0.00 O
475
+ ATOM 474 CG LYS A 60 39.866 67.177 20.660 1.00 0.00 C
476
+ ATOM 475 CD LYS A 60 38.988 68.186 21.391 1.00 0.00 C
477
+ ATOM 476 CE LYS A 60 39.816 69.306 22.007 1.00 0.00 C
478
+ ATOM 477 NZ LYS A 60 38.954 70.343 22.647 1.00 0.00 N
479
+ ATOM 478 N ASN A 61 38.210 63.998 17.860 1.00 0.00 N
480
+ ATOM 479 CA ASN A 61 37.389 62.871 17.431 1.00 0.00 C
481
+ ATOM 480 C ASN A 61 38.245 61.706 16.944 1.00 0.00 C
482
+ ATOM 481 CB ASN A 61 36.411 63.305 16.337 1.00 0.00 C
483
+ ATOM 482 O ASN A 61 37.944 60.546 17.230 1.00 0.00 O
484
+ ATOM 483 CG ASN A 61 35.289 64.176 16.868 1.00 0.00 C
485
+ ATOM 484 ND2 ASN A 61 34.656 64.934 15.980 1.00 0.00 N
486
+ ATOM 485 OD1 ASN A 61 34.995 64.169 18.066 1.00 0.00 O
487
+ ATOM 486 N ALA A 62 39.264 62.045 16.155 1.00 0.00 N
488
+ ATOM 487 CA ALA A 62 40.191 61.030 15.663 1.00 0.00 C
489
+ ATOM 488 C ALA A 62 40.874 60.305 16.818 1.00 0.00 C
490
+ ATOM 489 CB ALA A 62 41.233 61.662 14.744 1.00 0.00 C
491
+ ATOM 490 O ALA A 62 40.997 59.078 16.804 1.00 0.00 O
492
+ ATOM 491 N LEU A 63 41.314 61.100 17.826 1.00 0.00 N
493
+ ATOM 492 CA LEU A 63 41.976 60.520 18.989 1.00 0.00 C
494
+ ATOM 493 C LEU A 63 41.023 59.618 19.764 1.00 0.00 C
495
+ ATOM 494 CB LEU A 63 42.513 61.623 19.905 1.00 0.00 C
496
+ ATOM 495 O LEU A 63 41.417 58.545 20.228 1.00 0.00 O
497
+ ATOM 496 CG LEU A 63 43.709 62.419 19.382 1.00 0.00 C
498
+ ATOM 497 CD1 LEU A 63 43.979 63.623 20.279 1.00 0.00 C
499
+ ATOM 498 CD2 LEU A 63 44.943 61.529 19.288 1.00 0.00 C
500
+ ATOM 499 N ALA A 64 39.818 60.056 19.959 1.00 0.00 N
501
+ ATOM 500 CA ALA A 64 38.804 59.254 20.640 1.00 0.00 C
502
+ ATOM 501 C ALA A 64 38.548 57.948 19.896 1.00 0.00 C
503
+ ATOM 502 CB ALA A 64 37.506 60.045 20.782 1.00 0.00 C
504
+ ATOM 503 O ALA A 64 38.427 56.887 20.513 1.00 0.00 O
505
+ ATOM 504 N THR A 65 38.437 58.073 18.574 1.00 0.00 N
506
+ ATOM 505 CA THR A 65 38.235 56.893 17.740 1.00 0.00 C
507
+ ATOM 506 C THR A 65 39.397 55.916 17.896 1.00 0.00 C
508
+ ATOM 507 CB THR A 65 38.081 57.277 16.257 1.00 0.00 C
509
+ ATOM 508 O THR A 65 39.185 54.706 18.009 1.00 0.00 O
510
+ ATOM 509 CG2 THR A 65 37.862 56.042 15.389 1.00 0.00 C
511
+ ATOM 510 OG1 THR A 65 36.957 58.154 16.111 1.00 0.00 O
512
+ ATOM 511 N ILE A 66 40.589 56.440 17.815 1.00 0.00 N
513
+ ATOM 512 CA ILE A 66 41.782 55.616 17.975 1.00 0.00 C
514
+ ATOM 513 C ILE A 66 41.786 54.977 19.362 1.00 0.00 C
515
+ ATOM 514 CB ILE A 66 43.072 56.439 17.761 1.00 0.00 C
516
+ ATOM 515 O ILE A 66 42.125 53.801 19.510 1.00 0.00 O
517
+ ATOM 516 CG1 ILE A 66 43.191 56.873 16.294 1.00 0.00 C
518
+ ATOM 517 CG2 ILE A 66 44.303 55.639 18.196 1.00 0.00 C
519
+ ATOM 518 CD1 ILE A 66 44.237 57.952 16.051 1.00 0.00 C
520
+ ATOM 519 N ALA A 67 41.522 55.718 20.427 1.00 0.00 N
521
+ ATOM 520 CA ALA A 67 41.569 55.250 21.809 1.00 0.00 C
522
+ ATOM 521 C ALA A 67 40.519 54.172 22.060 1.00 0.00 C
523
+ ATOM 522 CB ALA A 67 41.368 56.418 22.773 1.00 0.00 C
524
+ ATOM 523 O ALA A 67 40.722 53.279 22.886 1.00 0.00 O
525
+ ATOM 524 N GLN A 68 39.312 54.481 21.583 1.00 0.00 N
526
+ ATOM 525 CA GLN A 68 38.189 53.562 21.741 1.00 0.00 C
527
+ ATOM 526 C GLN A 68 38.454 52.242 21.023 1.00 0.00 C
528
+ ATOM 527 CB GLN A 68 36.899 54.196 21.217 1.00 0.00 C
529
+ ATOM 528 O GLN A 68 37.661 51.304 21.127 1.00 0.00 O
530
+ ATOM 529 CG GLN A 68 36.373 55.328 22.089 1.00 0.00 C
531
+ ATOM 530 CD GLN A 68 35.154 56.008 21.494 1.00 0.00 C
532
+ ATOM 531 NE2 GLN A 68 34.577 56.948 22.235 1.00 0.00 N
533
+ ATOM 532 OE1 GLN A 68 34.734 55.692 20.376 1.00 0.00 O
534
+ ATOM 533 OXT GLN A 68 39.665 52.600 20.846 1.00 0.00 O
535
+ TER 534 GLN A 68
536
+ ATOM 535 N ALA B 1 53.957 59.134 21.056 1.00 0.00 N
537
+ ATOM 536 CA ALA B 1 54.918 58.159 21.565 1.00 0.00 C
538
+ ATOM 537 C ALA B 1 54.541 57.699 22.970 1.00 0.00 C
539
+ ATOM 538 CB ALA B 1 56.327 58.750 21.562 1.00 0.00 C
540
+ ATOM 539 O ALA B 1 54.579 56.504 23.271 1.00 0.00 O
541
+ ATOM 540 N HIS B 2 54.110 58.606 23.941 1.00 0.00 N
542
+ ATOM 541 CA HIS B 2 53.813 58.186 25.307 1.00 0.00 C
543
+ ATOM 542 C HIS B 2 52.580 57.289 25.352 1.00 0.00 C
544
+ ATOM 543 CB HIS B 2 53.609 59.404 26.210 1.00 0.00 C
545
+ ATOM 544 O HIS B 2 52.531 56.333 26.129 1.00 0.00 O
546
+ ATOM 545 CG HIS B 2 54.887 60.026 26.677 1.00 0.00 C
547
+ ATOM 546 CD2 HIS B 2 55.414 61.251 26.448 1.00 0.00 C
548
+ ATOM 547 ND1 HIS B 2 55.787 59.361 27.480 1.00 0.00 N
549
+ ATOM 548 CE1 HIS B 2 56.816 60.155 27.727 1.00 0.00 C
550
+ ATOM 549 NE2 HIS B 2 56.615 61.307 27.113 1.00 0.00 N
551
+ ATOM 550 N ALA B 3 51.528 57.705 24.562 1.00 0.00 N
552
+ ATOM 551 CA ALA B 3 50.319 56.885 24.560 1.00 0.00 C
553
+ ATOM 552 C ALA B 3 50.630 55.450 24.146 1.00 0.00 C
554
+ ATOM 553 CB ALA B 3 49.269 57.489 23.631 1.00 0.00 C
555
+ ATOM 554 O ALA B 3 50.086 54.501 24.715 1.00 0.00 O
556
+ ATOM 555 N ALA B 4 51.522 55.331 23.182 1.00 0.00 N
557
+ ATOM 556 CA ALA B 4 51.879 53.997 22.706 1.00 0.00 C
558
+ ATOM 557 C ALA B 4 52.632 53.216 23.778 1.00 0.00 C
559
+ ATOM 558 CB ALA B 4 52.718 54.093 21.433 1.00 0.00 C
560
+ ATOM 559 O ALA B 4 52.385 52.024 23.977 1.00 0.00 O
561
+ ATOM 560 N ILE B 5 53.544 53.845 24.459 1.00 0.00 N
562
+ ATOM 561 CA ILE B 5 54.313 53.201 25.518 1.00 0.00 C
563
+ ATOM 562 C ILE B 5 53.371 52.715 26.617 1.00 0.00 C
564
+ ATOM 563 CB ILE B 5 55.375 54.158 26.106 1.00 0.00 C
565
+ ATOM 564 O ILE B 5 53.490 51.583 27.088 1.00 0.00 O
566
+ ATOM 565 CG1 ILE B 5 56.466 54.447 25.070 1.00 0.00 C
567
+ ATOM 566 CG2 ILE B 5 55.978 53.573 27.387 1.00 0.00 C
568
+ ATOM 567 CD1 ILE B 5 57.386 55.602 25.444 1.00 0.00 C
569
+ ATOM 568 N ASP B 6 52.396 53.579 26.991 1.00 0.00 N
570
+ ATOM 569 CA ASP B 6 51.432 53.204 28.021 1.00 0.00 C
571
+ ATOM 570 C ASP B 6 50.611 51.990 27.588 1.00 0.00 C
572
+ ATOM 571 CB ASP B 6 50.506 54.378 28.343 1.00 0.00 C
573
+ ATOM 572 O ASP B 6 50.377 51.078 28.383 1.00 0.00 O
574
+ ATOM 573 CG ASP B 6 51.206 55.497 29.092 1.00 0.00 C
575
+ ATOM 574 OD1 ASP B 6 52.295 55.264 29.659 1.00 0.00 O
576
+ ATOM 575 OD2 ASP B 6 50.663 56.623 29.118 1.00 0.00 O
577
+ ATOM 576 N THR B 7 50.195 52.014 26.365 1.00 0.00 N
578
+ ATOM 577 CA THR B 7 49.398 50.923 25.814 1.00 0.00 C
579
+ ATOM 578 C THR B 7 50.201 49.626 25.793 1.00 0.00 C
580
+ ATOM 579 CB THR B 7 48.908 51.250 24.392 1.00 0.00 C
581
+ ATOM 580 O THR B 7 49.696 48.569 26.179 1.00 0.00 O
582
+ ATOM 581 CG2 THR B 7 48.142 50.076 23.790 1.00 0.00 C
583
+ ATOM 582 OG1 THR B 7 48.046 52.393 24.441 1.00 0.00 O
584
+ ATOM 583 N PHE B 8 51.409 49.626 25.375 1.00 0.00 N
585
+ ATOM 584 CA PHE B 8 52.256 48.442 25.296 1.00 0.00 C
586
+ ATOM 585 C PHE B 8 52.543 47.887 26.686 1.00 0.00 C
587
+ ATOM 586 CB PHE B 8 53.570 48.767 24.578 1.00 0.00 C
588
+ ATOM 587 O PHE B 8 52.439 46.680 26.912 1.00 0.00 O
589
+ ATOM 588 CG PHE B 8 53.418 48.968 23.095 1.00 0.00 C
590
+ ATOM 589 CD1 PHE B 8 52.204 48.721 22.467 1.00 0.00 C
591
+ ATOM 590 CD2 PHE B 8 54.491 49.405 22.329 1.00 0.00 C
592
+ ATOM 591 CE1 PHE B 8 52.061 48.906 21.093 1.00 0.00 C
593
+ ATOM 592 CE2 PHE B 8 54.355 49.592 20.956 1.00 0.00 C
594
+ ATOM 593 CZ PHE B 8 53.140 49.342 20.340 1.00 0.00 C
595
+ ATOM 594 N THR B 9 52.906 48.755 27.620 1.00 0.00 N
596
+ ATOM 595 CA THR B 9 53.203 48.291 28.971 1.00 0.00 C
597
+ ATOM 596 C THR B 9 51.977 47.634 29.599 1.00 0.00 C
598
+ ATOM 597 CB THR B 9 53.682 49.449 29.866 1.00 0.00 C
599
+ ATOM 598 O THR B 9 52.090 46.595 30.254 1.00 0.00 O
600
+ ATOM 599 CG2 THR B 9 55.090 49.894 29.482 1.00 0.00 C
601
+ ATOM 600 OG1 THR B 9 52.787 50.558 29.724 1.00 0.00 O
602
+ ATOM 601 N LYS B 10 50.835 48.246 29.362 1.00 0.00 N
603
+ ATOM 602 CA LYS B 10 49.598 47.769 29.975 1.00 0.00 C
604
+ ATOM 603 C LYS B 10 49.175 46.427 29.385 1.00 0.00 C
605
+ ATOM 604 CB LYS B 10 48.480 48.796 29.797 1.00 0.00 C
606
+ ATOM 605 O LYS B 10 48.871 45.487 30.122 1.00 0.00 O
607
+ ATOM 606 CG LYS B 10 47.155 48.381 30.420 1.00 0.00 C
608
+ ATOM 607 CD LYS B 10 46.101 49.470 30.265 1.00 0.00 C
609
+ ATOM 608 CE LYS B 10 44.764 49.042 30.858 1.00 0.00 C
610
+ ATOM 609 NZ LYS B 10 43.728 50.110 30.716 1.00 0.00 N
611
+ ATOM 610 N TYR B 11 49.169 46.260 28.059 1.00 0.00 N
612
+ ATOM 611 CA TYR B 11 48.530 45.109 27.431 1.00 0.00 C
613
+ ATOM 612 C TYR B 11 49.555 44.033 27.094 1.00 0.00 C
614
+ ATOM 613 CB TYR B 11 47.785 45.536 26.162 1.00 0.00 C
615
+ ATOM 614 O TYR B 11 49.205 42.861 26.937 1.00 0.00 O
616
+ ATOM 615 CG TYR B 11 46.515 46.305 26.433 1.00 0.00 C
617
+ ATOM 616 CD1 TYR B 11 45.389 45.669 26.950 1.00 0.00 C
618
+ ATOM 617 CD2 TYR B 11 46.439 47.669 26.173 1.00 0.00 C
619
+ ATOM 618 CE1 TYR B 11 44.216 46.374 27.200 1.00 0.00 C
620
+ ATOM 619 CE2 TYR B 11 45.271 48.384 26.419 1.00 0.00 C
621
+ ATOM 620 OH TYR B 11 43.008 48.432 27.177 1.00 0.00 O
622
+ ATOM 621 CZ TYR B 11 44.167 47.729 26.932 1.00 0.00 C
623
+ ATOM 622 N LEU B 12 50.797 44.419 27.009 1.00 0.00 N
624
+ ATOM 623 CA LEU B 12 51.774 43.431 26.567 1.00 0.00 C
625
+ ATOM 624 C LEU B 12 52.594 42.912 27.743 1.00 0.00 C
626
+ ATOM 625 CB LEU B 12 52.702 44.033 25.508 1.00 0.00 C
627
+ ATOM 626 O LEU B 12 53.469 42.061 27.568 1.00 0.00 O
628
+ ATOM 627 CG LEU B 12 52.029 44.593 24.255 1.00 0.00 C
629
+ ATOM 628 CD1 LEU B 12 53.067 45.224 23.332 1.00 0.00 C
630
+ ATOM 629 CD2 LEU B 12 51.256 43.498 23.528 1.00 0.00 C
631
+ ATOM 630 N ASP B 13 52.341 43.335 28.913 1.00 0.00 N
632
+ ATOM 631 CA ASP B 13 53.093 42.957 30.106 1.00 0.00 C
633
+ ATOM 632 C ASP B 13 54.594 43.124 29.884 1.00 0.00 C
634
+ ATOM 633 CB ASP B 13 52.776 41.514 30.505 1.00 0.00 C
635
+ ATOM 634 O ASP B 13 55.374 42.212 30.169 1.00 0.00 O
636
+ ATOM 635 CG ASP B 13 53.140 41.205 31.947 1.00 0.00 C
637
+ ATOM 636 OD1 ASP B 13 53.209 42.141 32.774 1.00 0.00 O
638
+ ATOM 637 OD2 ASP B 13 53.364 40.015 32.259 1.00 0.00 O
639
+ ATOM 638 N ILE B 14 55.039 44.181 29.374 1.00 0.00 N
640
+ ATOM 639 CA ILE B 14 56.443 44.521 29.177 1.00 0.00 C
641
+ ATOM 640 C ILE B 14 56.771 45.811 29.926 1.00 0.00 C
642
+ ATOM 641 CB ILE B 14 56.784 44.670 27.677 1.00 0.00 C
643
+ ATOM 642 O ILE B 14 55.870 46.558 30.312 1.00 0.00 O
644
+ ATOM 643 CG1 ILE B 14 55.922 45.767 27.040 1.00 0.00 C
645
+ ATOM 644 CG2 ILE B 14 56.600 43.337 26.947 1.00 0.00 C
646
+ ATOM 645 CD1 ILE B 14 56.250 46.042 25.580 1.00 0.00 C
647
+ ATOM 646 N ASP B 15 58.121 45.984 30.256 1.00 0.00 N
648
+ ATOM 647 CA ASP B 15 58.546 47.165 31.001 1.00 0.00 C
649
+ ATOM 648 C ASP B 15 58.641 48.385 30.088 1.00 0.00 C
650
+ ATOM 649 CB ASP B 15 59.891 46.913 31.685 1.00 0.00 C
651
+ ATOM 650 O ASP B 15 58.572 48.257 28.864 1.00 0.00 O
652
+ ATOM 651 CG ASP B 15 60.991 46.532 30.709 1.00 0.00 C
653
+ ATOM 652 OD1 ASP B 15 61.103 47.169 29.638 1.00 0.00 O
654
+ ATOM 653 OD2 ASP B 15 61.749 45.587 31.011 1.00 0.00 O
655
+ ATOM 654 N GLU B 16 58.641 49.571 30.652 1.00 0.00 N
656
+ ATOM 655 CA GLU B 16 58.661 50.828 29.910 1.00 0.00 C
657
+ ATOM 656 C GLU B 16 59.866 50.899 28.976 1.00 0.00 C
658
+ ATOM 657 CB GLU B 16 58.671 52.020 30.871 1.00 0.00 C
659
+ ATOM 658 O GLU B 16 59.783 51.478 27.891 1.00 0.00 O
660
+ ATOM 659 CG GLU B 16 58.341 53.348 30.206 1.00 0.00 C
661
+ ATOM 660 CD GLU B 16 58.161 54.487 31.198 1.00 0.00 C
662
+ ATOM 661 OE1 GLU B 16 58.182 54.233 32.423 1.00 0.00 O
663
+ ATOM 662 OE2 GLU B 16 57.997 55.642 30.744 1.00 0.00 O
664
+ ATOM 663 N ASP B 17 61.039 50.373 29.418 1.00 0.00 N
665
+ ATOM 664 CA ASP B 17 62.237 50.398 28.585 1.00 0.00 C
666
+ ATOM 665 C ASP B 17 62.025 49.612 27.294 1.00 0.00 C
667
+ ATOM 666 CB ASP B 17 63.436 49.837 29.353 1.00 0.00 C
668
+ ATOM 667 O ASP B 17 62.372 50.084 26.209 1.00 0.00 O
669
+ ATOM 668 CG ASP B 17 63.920 50.760 30.456 1.00 0.00 C
670
+ ATOM 669 OD1 ASP B 17 63.695 51.987 30.367 1.00 0.00 O
671
+ ATOM 670 OD2 ASP B 17 64.532 50.258 31.423 1.00 0.00 O
672
+ ATOM 671 N PHE B 18 61.454 48.424 27.470 1.00 0.00 N
673
+ ATOM 672 CA PHE B 18 61.206 47.572 26.314 1.00 0.00 C
674
+ ATOM 673 C PHE B 18 60.160 48.195 25.397 1.00 0.00 C
675
+ ATOM 674 CB PHE B 18 60.749 46.179 26.759 1.00 0.00 C
676
+ ATOM 675 O PHE B 18 60.333 48.220 24.176 1.00 0.00 O
677
+ ATOM 676 CG PHE B 18 60.781 45.150 25.661 1.00 0.00 C
678
+ ATOM 677 CD1 PHE B 18 61.560 45.346 24.528 1.00 0.00 C
679
+ ATOM 678 CD2 PHE B 18 60.030 43.985 25.764 1.00 0.00 C
680
+ ATOM 679 CE1 PHE B 18 61.591 44.395 23.510 1.00 0.00 C
681
+ ATOM 680 CE2 PHE B 18 60.057 43.031 24.750 1.00 0.00 C
682
+ ATOM 681 CZ PHE B 18 60.836 43.239 23.624 1.00 0.00 C
683
+ ATOM 682 N ALA B 19 59.116 48.814 25.956 1.00 0.00 N
684
+ ATOM 683 CA ALA B 19 58.082 49.501 25.188 1.00 0.00 C
685
+ ATOM 684 C ALA B 19 58.666 50.672 24.404 1.00 0.00 C
686
+ ATOM 685 CB ALA B 19 56.966 49.985 26.110 1.00 0.00 C
687
+ ATOM 686 O ALA B 19 58.287 50.910 23.255 1.00 0.00 O
688
+ ATOM 687 N THR B 20 59.624 51.384 25.033 1.00 0.00 N
689
+ ATOM 688 CA THR B 20 60.296 52.509 24.393 1.00 0.00 C
690
+ ATOM 689 C THR B 20 61.099 52.041 23.182 1.00 0.00 C
691
+ ATOM 690 CB THR B 20 61.227 53.239 25.380 1.00 0.00 C
692
+ ATOM 691 O THR B 20 61.107 52.703 22.142 1.00 0.00 O
693
+ ATOM 692 CG2 THR B 20 61.971 54.379 24.693 1.00 0.00 C
694
+ ATOM 693 OG1 THR B 20 60.447 53.773 26.457 1.00 0.00 O
695
+ ATOM 694 N VAL B 21 61.729 50.851 23.341 1.00 0.00 N
696
+ ATOM 695 CA VAL B 21 62.508 50.294 22.240 1.00 0.00 C
697
+ ATOM 696 C VAL B 21 61.589 49.982 21.061 1.00 0.00 C
698
+ ATOM 697 CB VAL B 21 63.273 49.023 22.671 1.00 0.00 C
699
+ ATOM 698 O VAL B 21 61.913 50.296 19.913 1.00 0.00 O
700
+ ATOM 699 CG1 VAL B 21 63.830 48.288 21.453 1.00 0.00 C
701
+ ATOM 700 CG2 VAL B 21 64.396 49.379 23.644 1.00 0.00 C
702
+ ATOM 701 N LEU B 22 60.400 49.360 21.337 1.00 0.00 N
703
+ ATOM 702 CA LEU B 22 59.454 49.023 20.278 1.00 0.00 C
704
+ ATOM 703 C LEU B 22 58.981 50.279 19.553 1.00 0.00 C
705
+ ATOM 704 CB LEU B 22 58.253 48.267 20.852 1.00 0.00 C
706
+ ATOM 705 O LEU B 22 58.929 50.308 18.322 1.00 0.00 O
707
+ ATOM 706 CG LEU B 22 58.532 46.866 21.396 1.00 0.00 C
708
+ ATOM 707 CD1 LEU B 22 57.291 46.310 22.088 1.00 0.00 C
709
+ ATOM 708 CD2 LEU B 22 58.985 45.936 20.275 1.00 0.00 C
710
+ ATOM 709 N VAL B 23 58.690 51.400 20.264 1.00 0.00 N
711
+ ATOM 710 CA VAL B 23 58.202 52.650 19.692 1.00 0.00 C
712
+ ATOM 711 C VAL B 23 59.315 53.323 18.893 1.00 0.00 C
713
+ ATOM 712 CB VAL B 23 57.678 53.607 20.786 1.00 0.00 C
714
+ ATOM 713 O VAL B 23 59.071 53.868 17.813 1.00 0.00 O
715
+ ATOM 714 CG1 VAL B 23 57.397 54.992 20.202 1.00 0.00 C
716
+ ATOM 715 CG2 VAL B 23 56.422 53.035 21.439 1.00 0.00 C
717
+ ATOM 716 N GLU B 24 60.537 53.270 19.422 1.00 0.00 N
718
+ ATOM 717 CA GLU B 24 61.673 53.875 18.732 1.00 0.00 C
719
+ ATOM 718 C GLU B 24 61.967 53.154 17.419 1.00 0.00 C
720
+ ATOM 719 CB GLU B 24 62.914 53.863 19.628 1.00 0.00 C
721
+ ATOM 720 O GLU B 24 62.503 53.752 16.484 1.00 0.00 O
722
+ ATOM 721 CG GLU B 24 62.859 54.871 20.767 1.00 0.00 C
723
+ ATOM 722 CD GLU B 24 64.089 54.835 21.659 1.00 0.00 C
724
+ ATOM 723 OE1 GLU B 24 64.892 53.880 21.550 1.00 0.00 O
725
+ ATOM 724 OE2 GLU B 24 64.252 55.769 22.476 1.00 0.00 O
726
+ ATOM 725 N GLU B 25 61.655 51.808 17.335 1.00 0.00 N
727
+ ATOM 726 CA GLU B 25 61.908 51.000 16.146 1.00 0.00 C
728
+ ATOM 727 C GLU B 25 60.757 51.111 15.149 1.00 0.00 C
729
+ ATOM 728 CB GLU B 25 62.133 49.535 16.528 1.00 0.00 C
730
+ ATOM 729 O GLU B 25 60.785 50.484 14.088 1.00 0.00 O
731
+ ATOM 730 CG GLU B 25 63.426 49.291 17.292 1.00 0.00 C
732
+ ATOM 731 CD GLU B 25 64.672 49.581 16.470 1.00 0.00 C
733
+ ATOM 732 OE1 GLU B 25 64.633 49.416 15.230 1.00 0.00 O
734
+ ATOM 733 OE2 GLU B 25 65.696 49.977 17.072 1.00 0.00 O
735
+ ATOM 734 N GLY B 26 59.702 51.982 15.483 1.00 0.00 N
736
+ ATOM 735 CA GLY B 26 58.654 52.327 14.537 1.00 0.00 C
737
+ ATOM 736 C GLY B 26 57.328 51.658 14.843 1.00 0.00 C
738
+ ATOM 737 O GLY B 26 56.376 51.771 14.069 1.00 0.00 O
739
+ ATOM 738 N PHE B 27 57.237 50.870 15.905 1.00 0.00 N
740
+ ATOM 739 CA PHE B 27 56.005 50.178 16.260 1.00 0.00 C
741
+ ATOM 740 C PHE B 27 55.218 50.971 17.297 1.00 0.00 C
742
+ ATOM 741 CB PHE B 27 56.308 48.774 16.793 1.00 0.00 C
743
+ ATOM 742 O PHE B 27 55.724 51.257 18.383 1.00 0.00 O
744
+ ATOM 743 CG PHE B 27 57.054 47.903 15.820 1.00 0.00 C
745
+ ATOM 744 CD1 PHE B 27 56.379 47.228 14.810 1.00 0.00 C
746
+ ATOM 745 CD2 PHE B 27 58.433 47.760 15.914 1.00 0.00 C
747
+ ATOM 746 CE1 PHE B 27 57.068 46.422 13.907 1.00 0.00 C
748
+ ATOM 747 CE2 PHE B 27 59.127 46.955 15.016 1.00 0.00 C
749
+ ATOM 748 CZ PHE B 27 58.443 46.286 14.013 1.00 0.00 C
750
+ ATOM 749 N SER B 28 53.937 51.380 16.983 1.00 0.00 N
751
+ ATOM 750 CA SER B 28 53.198 52.263 17.879 1.00 0.00 C
752
+ ATOM 751 C SER B 28 51.821 51.697 18.204 1.00 0.00 C
753
+ ATOM 752 CB SER B 28 53.054 53.655 17.261 1.00 0.00 C
754
+ ATOM 753 O SER B 28 51.084 52.266 19.011 1.00 0.00 O
755
+ ATOM 754 OG SER B 28 52.388 53.584 16.012 1.00 0.00 O
756
+ ATOM 755 N THR B 29 51.403 50.659 17.584 1.00 0.00 N
757
+ ATOM 756 CA THR B 29 50.075 50.104 17.816 1.00 0.00 C
758
+ ATOM 757 C THR B 29 50.158 48.612 18.126 1.00 0.00 C
759
+ ATOM 758 CB THR B 29 49.154 50.330 16.602 1.00 0.00 C
760
+ ATOM 759 O THR B 29 51.109 47.941 17.719 1.00 0.00 O
761
+ ATOM 760 CG2 THR B 29 49.120 51.801 16.204 1.00 0.00 C
762
+ ATOM 761 OG1 THR B 29 49.636 49.558 15.496 1.00 0.00 O
763
+ ATOM 762 N LEU B 30 49.133 48.043 18.844 1.00 0.00 N
764
+ ATOM 763 CA LEU B 30 49.051 46.612 19.112 1.00 0.00 C
765
+ ATOM 764 C LEU B 30 48.920 45.823 17.813 1.00 0.00 C
766
+ ATOM 765 CB LEU B 30 47.865 46.305 20.030 1.00 0.00 C
767
+ ATOM 766 O LEU B 30 49.487 44.735 17.683 1.00 0.00 O
768
+ ATOM 767 CG LEU B 30 47.992 46.773 21.481 1.00 0.00 C
769
+ ATOM 768 CD1 LEU B 30 46.644 46.677 22.189 1.00 0.00 C
770
+ ATOM 769 CD2 LEU B 30 49.047 45.953 22.216 1.00 0.00 C
771
+ ATOM 770 N GLU B 31 48.184 46.366 16.859 1.00 0.00 N
772
+ ATOM 771 CA GLU B 31 47.977 45.674 15.590 1.00 0.00 C
773
+ ATOM 772 C GLU B 31 49.304 45.395 14.890 1.00 0.00 C
774
+ ATOM 773 CB GLU B 31 47.062 46.493 14.674 1.00 0.00 C
775
+ ATOM 774 O GLU B 31 49.497 44.320 14.320 1.00 0.00 O
776
+ ATOM 775 CG GLU B 31 45.600 46.479 15.096 1.00 0.00 C
777
+ ATOM 776 CD GLU B 31 45.256 47.563 16.104 1.00 0.00 C
778
+ ATOM 777 OE1 GLU B 31 46.177 48.269 16.575 1.00 0.00 O
779
+ ATOM 778 OE2 GLU B 31 44.056 47.709 16.426 1.00 0.00 O
780
+ ATOM 779 N GLU B 32 50.171 46.381 14.915 1.00 0.00 N
781
+ ATOM 780 CA GLU B 32 51.466 46.183 14.274 1.00 0.00 C
782
+ ATOM 781 C GLU B 32 52.226 45.023 14.914 1.00 0.00 C
783
+ ATOM 782 CB GLU B 32 52.304 47.462 14.345 1.00 0.00 C
784
+ ATOM 783 O GLU B 32 52.842 44.217 14.213 1.00 0.00 O
785
+ ATOM 784 CG GLU B 32 51.813 48.570 13.424 1.00 0.00 C
786
+ ATOM 785 CD GLU B 32 52.497 49.905 13.672 1.00 0.00 C
787
+ ATOM 786 OE1 GLU B 32 52.918 50.167 14.822 1.00 0.00 O
788
+ ATOM 787 OE2 GLU B 32 52.613 50.695 12.709 1.00 0.00 O
789
+ ATOM 788 N LEU B 33 52.202 44.976 16.180 1.00 0.00 N
790
+ ATOM 789 CA LEU B 33 52.906 43.928 16.910 1.00 0.00 C
791
+ ATOM 790 C LEU B 33 52.246 42.572 16.685 1.00 0.00 C
792
+ ATOM 791 CB LEU B 33 52.942 44.249 18.406 1.00 0.00 C
793
+ ATOM 792 O LEU B 33 52.916 41.537 16.718 1.00 0.00 O
794
+ ATOM 793 CG LEU B 33 53.742 45.487 18.815 1.00 0.00 C
795
+ ATOM 794 CD1 LEU B 33 53.636 45.714 20.320 1.00 0.00 C
796
+ ATOM 795 CD2 LEU B 33 55.199 45.347 18.391 1.00 0.00 C
797
+ ATOM 796 N ALA B 34 50.900 42.550 16.380 1.00 0.00 N
798
+ ATOM 797 CA ALA B 34 50.152 41.309 16.196 1.00 0.00 C
799
+ ATOM 798 C ALA B 34 50.355 40.751 14.790 1.00 0.00 C
800
+ ATOM 799 CB ALA B 34 48.666 41.538 16.464 1.00 0.00 C
801
+ ATOM 800 O ALA B 34 50.420 39.533 14.603 1.00 0.00 O
802
+ ATOM 801 N TYR B 35 50.612 41.585 13.780 1.00 0.00 N
803
+ ATOM 802 CA TYR B 35 50.413 41.062 12.432 1.00 0.00 C
804
+ ATOM 803 C TYR B 35 51.615 41.365 11.547 1.00 0.00 C
805
+ ATOM 804 CB TYR B 35 49.144 41.652 11.809 1.00 0.00 C
806
+ ATOM 805 O TYR B 35 51.730 40.832 10.441 1.00 0.00 O
807
+ ATOM 806 CG TYR B 35 47.873 41.234 12.509 1.00 0.00 C
808
+ ATOM 807 CD1 TYR B 35 47.416 39.920 12.438 1.00 0.00 C
809
+ ATOM 808 CD2 TYR B 35 47.128 42.152 13.242 1.00 0.00 C
810
+ ATOM 809 CE1 TYR B 35 46.244 39.531 13.080 1.00 0.00 C
811
+ ATOM 810 CE2 TYR B 35 45.955 41.774 13.887 1.00 0.00 C
812
+ ATOM 811 OH TYR B 35 44.362 40.083 14.438 1.00 0.00 O
813
+ ATOM 812 CZ TYR B 35 45.522 40.463 13.801 1.00 0.00 C
814
+ ATOM 813 N VAL B 36 52.490 42.349 11.939 1.00 0.00 N
815
+ ATOM 814 CA VAL B 36 53.670 42.604 11.119 1.00 0.00 C
816
+ ATOM 815 C VAL B 36 54.456 41.309 10.926 1.00 0.00 C
817
+ ATOM 816 CB VAL B 36 54.575 43.688 11.747 1.00 0.00 C
818
+ ATOM 817 O VAL B 36 54.438 40.430 11.790 1.00 0.00 O
819
+ ATOM 818 CG1 VAL B 36 55.312 43.137 12.965 1.00 0.00 C
820
+ ATOM 819 CG2 VAL B 36 55.566 44.219 10.713 1.00 0.00 C
821
+ ATOM 820 N PRO B 37 55.053 41.150 9.690 1.00 0.00 N
822
+ ATOM 821 CA PRO B 37 55.865 39.938 9.549 1.00 0.00 C
823
+ ATOM 822 C PRO B 37 56.879 39.773 10.678 1.00 0.00 C
824
+ ATOM 823 CB PRO B 37 56.571 40.143 8.205 1.00 0.00 C
825
+ ATOM 824 O PRO B 37 57.499 40.750 11.104 1.00 0.00 O
826
+ ATOM 825 CG PRO B 37 55.721 41.130 7.473 1.00 0.00 C
827
+ ATOM 826 CD PRO B 37 55.077 42.042 8.477 1.00 0.00 C
828
+ ATOM 827 N MET B 38 57.010 38.514 11.209 1.00 0.00 N
829
+ ATOM 828 CA MET B 38 57.908 38.232 12.324 1.00 0.00 C
830
+ ATOM 829 C MET B 38 59.311 38.760 12.040 1.00 0.00 C
831
+ ATOM 830 CB MET B 38 57.961 36.730 12.607 1.00 0.00 C
832
+ ATOM 831 O MET B 38 59.998 39.230 12.948 1.00 0.00 O
833
+ ATOM 832 CG MET B 38 56.761 36.209 13.382 1.00 0.00 C
834
+ ATOM 833 SD MET B 38 56.914 34.429 13.800 1.00 0.00 S
835
+ ATOM 834 CE MET B 38 58.194 34.510 15.083 1.00 0.00 C
836
+ ATOM 835 N LYS B 39 59.736 38.632 10.755 1.00 0.00 N
837
+ ATOM 836 CA LYS B 39 61.092 39.035 10.395 1.00 0.00 C
838
+ ATOM 837 C LYS B 39 61.354 40.488 10.778 1.00 0.00 C
839
+ ATOM 838 CB LYS B 39 61.332 38.835 8.898 1.00 0.00 C
840
+ ATOM 839 O LYS B 39 62.472 40.846 11.151 1.00 0.00 O
841
+ ATOM 840 CG LYS B 39 60.480 39.728 8.010 1.00 0.00 C
842
+ ATOM 841 CD LYS B 39 60.756 39.475 6.533 1.00 0.00 C
843
+ ATOM 842 CE LYS B 39 59.967 40.429 5.645 1.00 0.00 C
844
+ ATOM 843 NZ LYS B 39 60.265 40.211 4.198 1.00 0.00 N
845
+ ATOM 844 N GLU B 40 60.435 41.272 10.663 1.00 0.00 N
846
+ ATOM 845 CA GLU B 40 60.613 42.688 10.976 1.00 0.00 C
847
+ ATOM 846 C GLU B 40 60.846 42.899 12.469 1.00 0.00 C
848
+ ATOM 847 CB GLU B 40 59.398 43.497 10.513 1.00 0.00 C
849
+ ATOM 848 O GLU B 40 61.655 43.740 12.863 1.00 0.00 O
850
+ ATOM 849 CG GLU B 40 59.269 43.600 9.000 1.00 0.00 C
851
+ ATOM 850 CD GLU B 40 58.188 44.573 8.556 1.00 0.00 C
852
+ ATOM 851 OE1 GLU B 40 57.971 45.595 9.246 1.00 0.00 O
853
+ ATOM 852 OE2 GLU B 40 57.552 44.310 7.510 1.00 0.00 O
854
+ ATOM 853 N LEU B 41 60.114 42.200 13.303 1.00 0.00 N
855
+ ATOM 854 CA LEU B 41 60.303 42.300 14.746 1.00 0.00 C
856
+ ATOM 855 C LEU B 41 61.647 41.710 15.161 1.00 0.00 C
857
+ ATOM 856 CB LEU B 41 59.169 41.586 15.487 1.00 0.00 C
858
+ ATOM 857 O LEU B 41 62.314 42.241 16.051 1.00 0.00 O
859
+ ATOM 858 CG LEU B 41 57.801 42.270 15.453 1.00 0.00 C
860
+ ATOM 859 CD1 LEU B 41 56.726 41.331 15.988 1.00 0.00 C
861
+ ATOM 860 CD2 LEU B 41 57.832 43.567 16.254 1.00 0.00 C
862
+ ATOM 861 N LEU B 42 62.061 40.662 14.453 1.00 0.00 N
863
+ ATOM 862 CA LEU B 42 63.301 39.970 14.787 1.00 0.00 C
864
+ ATOM 863 C LEU B 42 64.514 40.815 14.413 1.00 0.00 C
865
+ ATOM 864 CB LEU B 42 63.369 38.616 14.075 1.00 0.00 C
866
+ ATOM 865 O LEU B 42 65.636 40.519 14.831 1.00 0.00 O
867
+ ATOM 866 CG LEU B 42 62.431 37.527 14.599 1.00 0.00 C
868
+ ATOM 867 CD1 LEU B 42 62.419 36.336 13.646 1.00 0.00 C
869
+ ATOM 868 CD2 LEU B 42 62.846 37.092 16.000 1.00 0.00 C
870
+ ATOM 869 N GLU B 43 64.254 41.740 13.569 1.00 0.00 N
871
+ ATOM 870 CA GLU B 43 65.348 42.645 13.228 1.00 0.00 C
872
+ ATOM 871 C GLU B 43 65.679 43.575 14.392 1.00 0.00 C
873
+ ATOM 872 CB GLU B 43 65.000 43.464 11.982 1.00 0.00 C
874
+ ATOM 873 O GLU B 43 66.719 44.237 14.387 1.00 0.00 O
875
+ ATOM 874 CG GLU B 43 65.032 42.662 10.689 1.00 0.00 C
876
+ ATOM 875 CD GLU B 43 64.660 43.483 9.465 1.00 0.00 C
877
+ ATOM 876 OE1 GLU B 43 64.360 44.690 9.611 1.00 0.00 O
878
+ ATOM 877 OE2 GLU B 43 64.668 42.915 8.350 1.00 0.00 O
879
+ ATOM 878 N ILE B 44 64.807 43.777 15.257 1.00 0.00 N
880
+ ATOM 879 CA ILE B 44 65.049 44.591 16.441 1.00 0.00 C
881
+ ATOM 880 C ILE B 44 66.043 43.885 17.360 1.00 0.00 C
882
+ ATOM 881 CB ILE B 44 63.737 44.892 17.200 1.00 0.00 C
883
+ ATOM 882 O ILE B 44 65.852 42.717 17.709 1.00 0.00 O
884
+ ATOM 883 CG1 ILE B 44 62.741 45.609 16.283 1.00 0.00 C
885
+ ATOM 884 CG2 ILE B 44 64.018 45.719 18.458 1.00 0.00 C
886
+ ATOM 885 CD1 ILE B 44 61.351 45.769 16.881 1.00 0.00 C
887
+ ATOM 886 N GLU B 45 67.173 44.562 17.690 1.00 0.00 N
888
+ ATOM 887 CA GLU B 45 68.219 44.002 18.541 1.00 0.00 C
889
+ ATOM 888 C GLU B 45 67.653 43.550 19.885 1.00 0.00 C
890
+ ATOM 889 CB GLU B 45 69.338 45.022 18.758 1.00 0.00 C
891
+ ATOM 890 O GLU B 45 66.931 44.299 20.545 1.00 0.00 O
892
+ ATOM 891 CG GLU B 45 70.636 44.412 19.267 1.00 0.00 C
893
+ ATOM 892 CD GLU B 45 71.760 45.426 19.414 1.00 0.00 C
894
+ ATOM 893 OE1 GLU B 45 71.592 46.586 18.972 1.00 0.00 O
895
+ ATOM 894 OE2 GLU B 45 72.815 45.059 19.976 1.00 0.00 O
896
+ ATOM 895 N GLY B 46 67.953 42.299 20.235 1.00 0.00 N
897
+ ATOM 896 CA GLY B 46 67.553 41.780 21.534 1.00 0.00 C
898
+ ATOM 897 C GLY B 46 66.280 40.956 21.481 1.00 0.00 C
899
+ ATOM 898 O GLY B 46 65.877 40.362 22.483 1.00 0.00 O
900
+ ATOM 899 N LEU B 47 65.637 41.008 20.384 1.00 0.00 N
901
+ ATOM 900 CA LEU B 47 64.422 40.208 20.281 1.00 0.00 C
902
+ ATOM 901 C LEU B 47 64.709 38.867 19.614 1.00 0.00 C
903
+ ATOM 902 CB LEU B 47 63.347 40.963 19.496 1.00 0.00 C
904
+ ATOM 903 O LEU B 47 65.278 38.823 18.520 1.00 0.00 O
905
+ ATOM 904 CG LEU B 47 62.744 42.190 20.180 1.00 0.00 C
906
+ ATOM 905 CD1 LEU B 47 61.656 42.804 19.305 1.00 0.00 C
907
+ ATOM 906 CD2 LEU B 47 62.190 41.821 21.552 1.00 0.00 C
908
+ ATOM 907 N ASP B 48 64.442 37.791 20.388 1.00 0.00 N
909
+ ATOM 908 CA ASP B 48 64.542 36.447 19.829 1.00 0.00 C
910
+ ATOM 909 C ASP B 48 63.162 35.887 19.492 1.00 0.00 C
911
+ ATOM 910 CB ASP B 48 65.264 35.513 20.803 1.00 0.00 C
912
+ ATOM 911 O ASP B 48 62.144 36.530 19.761 1.00 0.00 O
913
+ ATOM 912 CG ASP B 48 64.581 35.424 22.156 1.00 0.00 C
914
+ ATOM 913 OD1 ASP B 48 63.471 35.977 22.316 1.00 0.00 O
915
+ ATOM 914 OD2 ASP B 48 65.157 34.799 23.072 1.00 0.00 O
916
+ ATOM 915 N GLU B 49 63.163 34.753 18.865 1.00 0.00 N
917
+ ATOM 916 CA GLU B 49 61.928 34.181 18.335 1.00 0.00 C
918
+ ATOM 917 C GLU B 49 60.922 33.911 19.450 1.00 0.00 C
919
+ ATOM 918 CB GLU B 49 62.219 32.892 17.565 1.00 0.00 C
920
+ ATOM 919 O GLU B 49 59.742 34.246 19.323 1.00 0.00 O
921
+ ATOM 920 CG GLU B 49 61.023 32.352 16.794 1.00 0.00 C
922
+ ATOM 921 CD GLU B 49 61.373 31.190 15.877 1.00 0.00 C
923
+ ATOM 922 OE1 GLU B 49 62.547 30.755 15.871 1.00 0.00 O
924
+ ATOM 923 OE2 GLU B 49 60.467 30.713 15.158 1.00 0.00 O
925
+ ATOM 924 N PRO B 50 61.312 33.311 20.518 1.00 0.00 N
926
+ ATOM 925 CA PRO B 50 60.336 33.059 21.581 1.00 0.00 C
927
+ ATOM 926 C PRO B 50 59.717 34.343 22.130 1.00 0.00 C
928
+ ATOM 927 CB PRO B 50 61.162 32.349 22.657 1.00 0.00 C
929
+ ATOM 928 O PRO B 50 58.513 34.387 22.398 1.00 0.00 O
930
+ ATOM 929 CG PRO B 50 62.303 31.730 21.915 1.00 0.00 C
931
+ ATOM 930 CD PRO B 50 62.632 32.600 20.736 1.00 0.00 C
932
+ ATOM 931 N THR B 51 60.546 35.337 22.279 1.00 0.00 N
933
+ ATOM 932 CA THR B 51 60.067 36.614 22.794 1.00 0.00 C
934
+ ATOM 933 C THR B 51 59.078 37.253 21.822 1.00 0.00 C
935
+ ATOM 934 CB THR B 51 61.234 37.585 23.053 1.00 0.00 C
936
+ ATOM 935 O THR B 51 58.047 37.785 22.239 1.00 0.00 O
937
+ ATOM 936 CG2 THR B 51 60.736 38.898 23.649 1.00 0.00 C
938
+ ATOM 937 OG1 THR B 51 62.158 36.978 23.966 1.00 0.00 O
939
+ ATOM 938 N VAL B 52 59.397 37.238 20.550 1.00 0.00 N
940
+ ATOM 939 CA VAL B 52 58.527 37.824 19.538 1.00 0.00 C
941
+ ATOM 940 C VAL B 52 57.200 37.070 19.498 1.00 0.00 C
942
+ ATOM 941 CB VAL B 52 59.190 37.811 18.142 1.00 0.00 C
943
+ ATOM 942 O VAL B 52 56.133 37.683 19.404 1.00 0.00 O
944
+ ATOM 943 CG1 VAL B 52 58.163 38.119 17.053 1.00 0.00 C
945
+ ATOM 944 CG2 VAL B 52 60.345 38.809 18.090 1.00 0.00 C
946
+ ATOM 945 N GLU B 53 57.253 35.776 19.621 1.00 0.00 N
947
+ ATOM 946 CA GLU B 53 56.036 34.968 19.643 1.00 0.00 C
948
+ ATOM 947 C GLU B 53 55.144 35.346 20.823 1.00 0.00 C
949
+ ATOM 948 CB GLU B 53 56.381 33.478 19.701 1.00 0.00 C
950
+ ATOM 949 O GLU B 53 53.926 35.460 20.675 1.00 0.00 O
951
+ ATOM 950 CG GLU B 53 56.786 32.888 18.358 1.00 0.00 C
952
+ ATOM 951 CD GLU B 53 57.213 31.432 18.446 1.00 0.00 C
953
+ ATOM 952 OE1 GLU B 53 57.249 30.877 19.569 1.00 0.00 O
954
+ ATOM 953 OE2 GLU B 53 57.515 30.840 17.385 1.00 0.00 O
955
+ ATOM 954 N ALA B 54 55.806 35.496 21.949 1.00 0.00 N
956
+ ATOM 955 CA ALA B 54 55.052 35.869 23.144 1.00 0.00 C
957
+ ATOM 956 C ALA B 54 54.420 37.248 22.986 1.00 0.00 C
958
+ ATOM 957 CB ALA B 54 55.956 35.839 24.374 1.00 0.00 C
959
+ ATOM 958 O ALA B 54 53.268 37.458 23.372 1.00 0.00 O
960
+ ATOM 959 N LEU B 55 55.153 38.109 22.450 1.00 0.00 N
961
+ ATOM 960 CA LEU B 55 54.676 39.470 22.234 1.00 0.00 C
962
+ ATOM 961 C LEU B 55 53.477 39.483 21.292 1.00 0.00 C
963
+ ATOM 962 CB LEU B 55 55.794 40.347 21.665 1.00 0.00 C
964
+ ATOM 963 O LEU B 55 52.484 40.167 21.553 1.00 0.00 O
965
+ ATOM 964 CG LEU B 55 55.546 41.856 21.677 1.00 0.00 C
966
+ ATOM 965 CD1 LEU B 55 55.738 42.414 23.083 1.00 0.00 C
967
+ ATOM 966 CD2 LEU B 55 56.469 42.558 20.686 1.00 0.00 C
968
+ ATOM 967 N ARG B 56 53.604 38.791 20.261 1.00 0.00 N
969
+ ATOM 968 CA ARG B 56 52.543 38.711 19.262 1.00 0.00 C
970
+ ATOM 969 C ARG B 56 51.274 38.110 19.857 1.00 0.00 C
971
+ ATOM 970 CB ARG B 56 53.000 37.885 18.058 1.00 0.00 C
972
+ ATOM 971 O ARG B 56 50.172 38.604 19.610 1.00 0.00 O
973
+ ATOM 972 CG ARG B 56 53.993 38.603 17.159 1.00 0.00 C
974
+ ATOM 973 CD ARG B 56 54.359 37.766 15.941 1.00 0.00 C
975
+ ATOM 974 NE ARG B 56 53.261 37.702 14.981 1.00 0.00 N
976
+ ATOM 975 NH1 ARG B 56 53.789 39.689 13.929 1.00 0.00 N
977
+ ATOM 976 NH2 ARG B 56 51.988 38.458 13.225 1.00 0.00 N
978
+ ATOM 977 CZ ARG B 56 53.015 38.616 14.047 1.00 0.00 C
979
+ ATOM 978 N GLU B 57 51.464 37.081 20.576 1.00 0.00 N
980
+ ATOM 979 CA GLU B 57 50.319 36.450 21.228 1.00 0.00 C
981
+ ATOM 980 C GLU B 57 49.631 37.416 22.188 1.00 0.00 C
982
+ ATOM 981 CB GLU B 57 50.755 35.187 21.976 1.00 0.00 C
983
+ ATOM 982 O GLU B 57 48.400 37.496 22.220 1.00 0.00 O
984
+ ATOM 983 CG GLU B 57 49.595 34.339 22.477 1.00 0.00 C
985
+ ATOM 984 CD GLU B 57 50.042 33.073 23.191 1.00 0.00 C
986
+ ATOM 985 OE1 GLU B 57 51.266 32.836 23.297 1.00 0.00 O
987
+ ATOM 986 OE2 GLU B 57 49.160 32.311 23.646 1.00 0.00 O
988
+ ATOM 987 N ARG B 58 50.418 38.175 22.919 1.00 0.00 N
989
+ ATOM 988 CA ARG B 58 49.844 39.138 23.852 1.00 0.00 C
990
+ ATOM 989 C ARG B 58 49.130 40.262 23.109 1.00 0.00 C
991
+ ATOM 990 CB ARG B 58 50.930 39.718 24.762 1.00 0.00 C
992
+ ATOM 991 O ARG B 58 48.080 40.735 23.549 1.00 0.00 O
993
+ ATOM 992 CG ARG B 58 51.451 38.739 25.802 1.00 0.00 C
994
+ ATOM 993 CD ARG B 58 52.559 39.350 26.647 1.00 0.00 C
995
+ ATOM 994 NE ARG B 58 53.269 38.335 27.421 1.00 0.00 N
996
+ ATOM 995 NH1 ARG B 58 55.189 39.591 27.697 1.00 0.00 N
997
+ ATOM 996 NH2 ARG B 58 55.052 37.486 28.593 1.00 0.00 N
998
+ ATOM 997 CZ ARG B 58 54.501 38.473 27.902 1.00 0.00 C
999
+ ATOM 998 N ALA B 59 49.705 40.662 22.084 1.00 0.00 N
1000
+ ATOM 999 CA ALA B 59 49.082 41.706 21.275 1.00 0.00 C
1001
+ ATOM 1000 C ALA B 59 47.741 41.241 20.717 1.00 0.00 C
1002
+ ATOM 1001 CB ALA B 59 50.011 42.125 20.138 1.00 0.00 C
1003
+ ATOM 1002 O ALA B 59 46.763 41.993 20.725 1.00 0.00 O
1004
+ ATOM 1003 N LYS B 60 47.630 39.987 20.213 1.00 0.00 N
1005
+ ATOM 1004 CA LYS B 60 46.389 39.419 19.698 1.00 0.00 C
1006
+ ATOM 1005 C LYS B 60 45.343 39.290 20.802 1.00 0.00 C
1007
+ ATOM 1006 CB LYS B 60 46.647 38.052 19.060 1.00 0.00 C
1008
+ ATOM 1007 O LYS B 60 44.167 39.594 20.589 1.00 0.00 O
1009
+ ATOM 1008 CG LYS B 60 47.399 38.118 17.739 1.00 0.00 C
1010
+ ATOM 1009 CD LYS B 60 47.704 36.727 17.200 1.00 0.00 C
1011
+ ATOM 1010 CE LYS B 60 48.517 36.790 15.914 1.00 0.00 C
1012
+ ATOM 1011 NZ LYS B 60 48.910 35.430 15.438 1.00 0.00 N
1013
+ ATOM 1012 N ASN B 61 45.868 38.855 21.927 1.00 0.00 N
1014
+ ATOM 1013 CA ASN B 61 44.963 38.736 23.065 1.00 0.00 C
1015
+ ATOM 1014 C ASN B 61 44.423 40.095 23.498 1.00 0.00 C
1016
+ ATOM 1015 CB ASN B 61 45.664 38.045 24.238 1.00 0.00 C
1017
+ ATOM 1016 O ASN B 61 43.244 40.221 23.835 1.00 0.00 O
1018
+ ATOM 1017 CG ASN B 61 45.877 36.563 24.001 1.00 0.00 C
1019
+ ATOM 1018 ND2 ASN B 61 46.800 35.969 24.748 1.00 0.00 N
1020
+ ATOM 1019 OD1 ASN B 61 45.219 35.957 23.151 1.00 0.00 O
1021
+ ATOM 1020 N ALA B 62 45.267 41.043 23.564 1.00 0.00 N
1022
+ ATOM 1021 CA ALA B 62 44.862 42.399 23.923 1.00 0.00 C
1023
+ ATOM 1022 C ALA B 62 43.807 42.932 22.958 1.00 0.00 C
1024
+ ATOM 1023 CB ALA B 62 46.074 43.328 23.946 1.00 0.00 C
1025
+ ATOM 1024 O ALA B 62 42.816 43.532 23.381 1.00 0.00 O
1026
+ ATOM 1025 N LEU B 63 44.014 42.691 21.678 1.00 0.00 N
1027
+ ATOM 1026 CA LEU B 63 43.070 43.131 20.657 1.00 0.00 C
1028
+ ATOM 1027 C LEU B 63 41.726 42.430 20.820 1.00 0.00 C
1029
+ ATOM 1028 CB LEU B 63 43.631 42.863 19.257 1.00 0.00 C
1030
+ ATOM 1029 O LEU B 63 40.673 43.055 20.667 1.00 0.00 O
1031
+ ATOM 1030 CG LEU B 63 44.808 43.737 18.820 1.00 0.00 C
1032
+ ATOM 1031 CD1 LEU B 63 45.418 43.198 17.530 1.00 0.00 C
1033
+ ATOM 1032 CD2 LEU B 63 44.362 45.185 18.642 1.00 0.00 C
1034
+ ATOM 1033 N ALA B 64 41.772 41.153 21.051 1.00 0.00 N
1035
+ ATOM 1034 CA ALA B 64 40.552 40.382 21.281 1.00 0.00 C
1036
+ ATOM 1035 C ALA B 64 39.801 40.896 22.506 1.00 0.00 C
1037
+ ATOM 1036 CB ALA B 64 40.880 38.901 21.443 1.00 0.00 C
1038
+ ATOM 1037 O ALA B 64 38.574 41.014 22.486 1.00 0.00 O
1039
+ ATOM 1038 N THR B 65 40.535 41.100 23.590 1.00 0.00 N
1040
+ ATOM 1039 CA THR B 65 39.944 41.619 24.818 1.00 0.00 C
1041
+ ATOM 1040 C THR B 65 39.279 42.970 24.570 1.00 0.00 C
1042
+ ATOM 1041 CB THR B 65 40.999 41.760 25.931 1.00 0.00 C
1043
+ ATOM 1042 O THR B 65 38.177 43.226 25.062 1.00 0.00 O
1044
+ ATOM 1043 CG2 THR B 65 40.370 42.259 27.227 1.00 0.00 C
1045
+ ATOM 1044 OG1 THR B 65 41.607 40.485 26.169 1.00 0.00 O
1046
+ ATOM 1045 N ILE B 66 39.915 43.835 23.902 1.00 0.00 N
1047
+ ATOM 1046 CA ILE B 66 39.396 45.158 23.577 1.00 0.00 C
1048
+ ATOM 1047 C ILE B 66 38.141 45.024 22.718 1.00 0.00 C
1049
+ ATOM 1048 CB ILE B 66 40.454 46.018 22.850 1.00 0.00 C
1050
+ ATOM 1049 O ILE B 66 37.166 45.753 22.913 1.00 0.00 O
1051
+ ATOM 1050 CG1 ILE B 66 41.617 46.344 23.793 1.00 0.00 C
1052
+ ATOM 1051 CG2 ILE B 66 39.822 47.298 22.296 1.00 0.00 C
1053
+ ATOM 1052 CD1 ILE B 66 42.847 46.902 23.090 1.00 0.00 C
1054
+ ATOM 1053 N ALA B 67 38.139 44.081 21.791 1.00 0.00 N
1055
+ ATOM 1054 CA ALA B 67 36.994 43.841 20.916 1.00 0.00 C
1056
+ ATOM 1055 C ALA B 67 35.803 43.308 21.708 1.00 0.00 C
1057
+ ATOM 1056 CB ALA B 67 37.368 42.866 19.803 1.00 0.00 C
1058
+ ATOM 1057 O ALA B 67 34.655 43.661 21.425 1.00 0.00 O
1059
+ ATOM 1058 N GLN B 68 36.134 42.379 22.672 1.00 0.00 N
1060
+ ATOM 1059 CA GLN B 68 35.090 41.774 23.493 1.00 0.00 C
1061
+ ATOM 1060 C GLN B 68 34.448 42.806 24.416 1.00 0.00 C
1062
+ ATOM 1061 CB GLN B 68 35.656 40.615 24.314 1.00 0.00 C
1063
+ ATOM 1062 O GLN B 68 33.264 42.703 24.741 1.00 0.00 O
1064
+ ATOM 1063 CG GLN B 68 35.916 39.355 23.501 1.00 0.00 C
1065
+ ATOM 1064 CD GLN B 68 36.575 38.256 24.313 1.00 0.00 C
1066
+ ATOM 1065 NE2 GLN B 68 36.901 37.147 23.658 1.00 0.00 N
1067
+ ATOM 1066 OE1 GLN B 68 36.790 38.403 25.521 1.00 0.00 O
1068
+ ATOM 1067 N ALA B 69 35.234 43.679 25.036 1.00 0.00 N
1069
+ ATOM 1068 CA ALA B 69 34.747 44.751 25.902 1.00 0.00 C
1070
+ ATOM 1069 C ALA B 69 33.817 45.690 25.139 1.00 0.00 C
1071
+ ATOM 1070 CB ALA B 69 35.919 45.530 26.493 1.00 0.00 C
1072
+ ATOM 1071 O ALA B 69 32.966 46.352 25.740 1.00 0.00 O
1073
+ ATOM 1072 N GLN B 70 33.560 45.508 23.786 1.00 0.00 N
1074
+ ATOM 1073 CA GLN B 70 32.661 46.317 22.969 1.00 0.00 C
1075
+ ATOM 1074 C GLN B 70 31.359 45.574 22.683 1.00 0.00 C
1076
+ ATOM 1075 CB GLN B 70 33.338 46.713 21.655 1.00 0.00 C
1077
+ ATOM 1076 O GLN B 70 30.288 46.185 22.629 1.00 0.00 O
1078
+ ATOM 1077 CG GLN B 70 34.530 47.644 21.833 1.00 0.00 C
1079
+ ATOM 1078 CD GLN B 70 35.247 47.935 20.529 1.00 0.00 C
1080
+ ATOM 1079 NE2 GLN B 70 36.173 48.888 20.561 1.00 0.00 N
1081
+ ATOM 1080 OE1 GLN B 70 34.972 47.308 19.500 1.00 0.00 O
1082
+ ATOM 1081 OXT GLN B 70 31.863 44.392 22.578 1.00 0.00 O
1083
+ TER 1082 GLN B 70
1084
+ END
1u9l/1u9l_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1w5v/1w5v_ligand.mol2 ADDED
@@ -0,0 +1,197 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1w5v_ligand
7
+ 88 93 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C01 9.6410 24.0370 2.1640 C.ar 1 BE3 -0.0192
14
+ 2 C02 8.9980 25.2930 1.7340 C.ar 1 BE3 -0.0622
15
+ 3 C03 7.5680 25.5240 1.8590 C.ar 1 BE3 -0.0703
16
+ 4 C04 6.7000 24.4880 2.4330 C.ar 1 BE3 -0.0352
17
+ 5 C05 7.3050 23.2100 2.8790 C.ar 1 BE3 0.1259
18
+ 6 C06 8.7460 22.9890 2.7480 C.ar 1 BE3 -0.0248
19
+ 7 C07 16.3970 22.0600 8.7660 C.ar 1 BE3 -0.0192
20
+ 8 C08 15.6750 20.9270 9.3790 C.ar 1 BE3 -0.0248
21
+ 9 C09 16.4360 19.7040 9.7740 C.ar 1 BE3 0.1259
22
+ 10 C10 17.9150 19.6440 9.5470 C.ar 1 BE3 -0.0352
23
+ 11 C11 18.5990 20.8150 8.9250 C.ar 1 BE3 -0.0703
24
+ 12 C12 17.8410 21.9810 8.5500 C.ar 1 BE3 -0.0622
25
+ 13 C13 15.7020 23.3240 8.3220 C.3 1 BE3 0.0842
26
+ 14 O14 14.5970 23.0950 7.4000 O.3 1 BE3 -0.3412
27
+ 15 C15 14.9230 22.5790 6.0040 C.3 1 BE3 0.1779
28
+ 16 C16 13.8560 22.8600 4.9680 C.3 1 BE3 0.1289
29
+ 17 C17 13.5060 24.2870 4.9800 C.3 1 BE3 0.1289
30
+ 18 C18 12.0990 24.4790 4.2820 C.3 1 BE3 0.1779
31
+ 19 C19 10.9190 24.4620 5.2400 C.2 1 BE3 0.2101
32
+ 20 O20 10.6740 23.4510 5.9320 O.2 1 BE3 -0.3940
33
+ 21 N21 10.1210 25.5690 5.3190 N.am 1 BE3 -0.2688
34
+ 22 O22 11.8690 23.4890 3.1800 O.3 1 BE3 -0.3412
35
+ 23 C23 11.1650 23.9350 1.9790 C.3 1 BE3 0.0842
36
+ 24 O24 14.5780 25.0440 4.3620 O.3 1 BE3 -0.3840
37
+ 25 O25 14.3140 22.5350 3.5900 O.3 1 BE3 -0.3840
38
+ 26 C26 15.0660 21.1010 5.8610 C.2 1 BE3 0.2101
39
+ 27 O27 14.0820 20.3750 6.1310 O.2 1 BE3 -0.3940
40
+ 28 N28 16.2700 20.6090 5.4590 N.am 1 BE3 -0.2688
41
+ 29 C29 16.5430 19.1970 5.3010 C.3 1 BE3 0.1007
42
+ 30 C30 16.4980 18.8130 3.8620 C.ar 1 BE3 -0.0133
43
+ 31 C31 17.4770 17.7550 3.6020 C.ar 1 BE3 -0.0361
44
+ 32 C32 15.6520 19.3330 2.7750 C.ar 1 BE3 -0.0646
45
+ 33 C33 15.8120 18.7620 1.4010 C.ar 1 BE3 -0.0754
46
+ 34 C34 16.8040 17.7040 1.1730 C.ar 1 BE3 -0.0755
47
+ 35 C35 17.9720 18.7290 5.6820 C.3 1 BE3 0.0951
48
+ 36 O36 18.8880 19.7880 5.3420 O.3 1 BE3 -0.3857
49
+ 37 C37 17.6470 17.1840 2.2590 C.ar 1 BE3 -0.0667
50
+ 38 C38 18.1790 17.4220 4.8580 C.3 1 BE3 0.0085
51
+ 39 C39 8.9630 25.6810 6.1800 C.3 1 BE3 0.1007
52
+ 40 C40 9.2650 26.4220 7.4800 C.ar 1 BE3 -0.0133
53
+ 41 C41 8.1160 27.2380 7.8440 C.ar 1 BE3 -0.0361
54
+ 42 C42 10.4690 26.4110 8.3240 C.ar 1 BE3 -0.0646
55
+ 43 C43 10.5040 27.2470 9.5630 C.ar 1 BE3 -0.0754
56
+ 44 C44 9.3320 28.0650 9.9100 C.ar 1 BE3 -0.0755
57
+ 45 C45 7.8460 26.5800 5.5770 C.3 1 BE3 0.0951
58
+ 46 O46 8.4930 27.6670 4.8690 O.3 1 BE3 -0.3857
59
+ 47 C47 8.1300 28.0760 9.0680 C.ar 1 BE3 -0.0667
60
+ 48 C48 7.0520 27.0460 6.8070 C.3 1 BE3 0.0085
61
+ 49 F49 15.7350 18.5740 10.3740 F 1 BE3 -0.1853
62
+ 50 F50 6.4580 22.1660 3.4550 F 1 BE3 -0.1853
63
+ 51 H1 9.6162 26.0748 1.3079 H 1 BE3 0.0523
64
+ 52 H2 7.1414 26.4638 1.5275 H 1 BE3 0.0589
65
+ 53 H3 5.6333 24.6550 2.5292 H 1 BE3 0.0546
66
+ 54 H4 9.1727 22.0494 3.0799 H 1 BE3 0.0542
67
+ 55 H5 14.6045 20.9823 9.5405 H 1 BE3 0.0542
68
+ 56 H6 18.4800 18.7633 9.8303 H 1 BE3 0.0546
69
+ 57 H7 19.6692 20.7882 8.7548 H 1 BE3 0.0589
70
+ 58 H8 18.3540 22.8212 8.0962 H 1 BE3 0.0523
71
+ 59 H9 16.4407 23.9695 7.8244 H 1 BE3 0.0726
72
+ 60 H10 15.3096 23.8354 9.2133 H 1 BE3 0.0726
73
+ 61 H11 15.8640 23.0629 5.7035 H 1 BE3 0.0870
74
+ 62 H12 12.9665 22.2582 5.2062 H 1 BE3 0.0674
75
+ 63 H13 13.4141 24.6220 6.0237 H 1 BE3 0.0674
76
+ 64 H14 12.1184 25.4776 3.8211 H 1 BE3 0.0870
77
+ 65 H15 10.3527 26.3535 4.7438 H 1 BE3 0.1881
78
+ 66 H16 11.5490 24.9269 1.6984 H 1 BE3 0.0726
79
+ 67 H17 11.3704 23.2196 1.1690 H 1 BE3 0.0726
80
+ 68 H18 14.6739 24.7735 3.4564 H 1 BE3 0.2102
81
+ 69 H19 13.6133 22.7142 2.9741 H 1 BE3 0.2102
82
+ 70 H20 17.0049 21.2581 5.2624 H 1 BE3 0.1881
83
+ 71 H21 15.7970 18.6375 5.8845 H 1 BE3 0.0732
84
+ 72 H22 14.9264 20.1153 2.9665 H 1 BE3 0.0538
85
+ 73 H23 15.2016 19.1259 0.5824 H 1 BE3 0.0541
86
+ 74 H24 16.9179 17.2948 0.1757 H 1 BE3 0.0541
87
+ 75 H25 18.0486 18.5124 6.7577 H 1 BE3 0.0659
88
+ 76 H26 19.7726 19.5243 5.5667 H 1 BE3 0.2103
89
+ 77 H27 18.3737 16.4012 2.0742 H 1 BE3 0.0537
90
+ 78 H28 19.2463 17.2224 4.6817 H 1 BE3 0.0439
91
+ 79 H29 17.7214 16.5551 5.3570 H 1 BE3 0.0439
92
+ 80 H30 8.5816 24.6700 6.3858 H 1 BE3 0.0732
93
+ 81 H31 11.3233 25.8024 8.0504 H 1 BE3 0.0538
94
+ 82 H32 11.3826 27.2502 10.1979 H 1 BE3 0.0541
95
+ 83 H33 9.3565 28.6730 10.8071 H 1 BE3 0.0541
96
+ 84 H34 7.1979 26.0188 4.8877 H 1 BE3 0.0659
97
+ 85 H35 7.8320 28.2339 4.4892 H 1 BE3 0.2103
98
+ 86 H36 7.2720 28.6826 9.3344 H 1 BE3 0.0537
99
+ 87 H37 6.5247 27.9895 6.6026 H 1 BE3 0.0439
100
+ 88 H38 6.3267 26.2813 7.1220 H 1 BE3 0.0439
101
+ @<TRIPOS>BOND
102
+ 1 1 2 ar
103
+ 2 1 6 ar
104
+ 3 23 1 1
105
+ 4 2 3 ar
106
+ 5 3 4 ar
107
+ 6 5 4 ar
108
+ 7 6 5 ar
109
+ 8 5 50 1
110
+ 9 7 8 ar
111
+ 10 7 12 ar
112
+ 11 13 7 1
113
+ 12 8 9 ar
114
+ 13 9 10 ar
115
+ 14 9 49 1
116
+ 15 11 10 ar
117
+ 16 12 11 ar
118
+ 17 14 13 1
119
+ 18 15 14 1
120
+ 19 16 15 1
121
+ 20 15 26 1
122
+ 21 17 16 1
123
+ 22 16 25 1
124
+ 23 18 17 1
125
+ 24 17 24 1
126
+ 25 18 19 1
127
+ 26 22 18 1
128
+ 27 19 20 2
129
+ 28 19 21 am
130
+ 29 21 39 1
131
+ 30 22 23 1
132
+ 31 26 27 2
133
+ 32 26 28 am
134
+ 33 28 29 1
135
+ 34 29 30 1
136
+ 35 29 35 1
137
+ 36 30 31 ar
138
+ 37 30 32 ar
139
+ 38 31 37 ar
140
+ 39 31 38 1
141
+ 40 32 33 ar
142
+ 41 33 34 ar
143
+ 42 34 37 ar
144
+ 43 35 36 1
145
+ 44 35 38 1
146
+ 45 39 40 1
147
+ 46 39 45 1
148
+ 47 40 41 ar
149
+ 48 40 42 ar
150
+ 49 41 47 ar
151
+ 50 41 48 1
152
+ 51 42 43 ar
153
+ 52 43 44 ar
154
+ 53 44 47 ar
155
+ 54 45 46 1
156
+ 55 45 48 1
157
+ 56 2 51 1
158
+ 57 3 52 1
159
+ 58 4 53 1
160
+ 59 6 54 1
161
+ 60 8 55 1
162
+ 61 10 56 1
163
+ 62 11 57 1
164
+ 63 12 58 1
165
+ 64 13 59 1
166
+ 65 13 60 1
167
+ 66 15 61 1
168
+ 67 16 62 1
169
+ 68 17 63 1
170
+ 69 18 64 1
171
+ 70 21 65 1
172
+ 71 23 66 1
173
+ 72 23 67 1
174
+ 73 24 68 1
175
+ 74 25 69 1
176
+ 75 28 70 1
177
+ 76 29 71 1
178
+ 77 32 72 1
179
+ 78 33 73 1
180
+ 79 34 74 1
181
+ 80 35 75 1
182
+ 81 36 76 1
183
+ 82 37 77 1
184
+ 83 38 78 1
185
+ 84 38 79 1
186
+ 85 39 80 1
187
+ 86 42 81 1
188
+ 87 43 82 1
189
+ 88 44 83 1
190
+ 89 45 84 1
191
+ 90 46 85 1
192
+ 91 47 86 1
193
+ 92 48 87 1
194
+ 93 48 88 1
195
+ @<TRIPOS>SUBSTRUCTURE
196
+ 1 BE3 1
197
+
1w5v/1w5v_ligand.sdf ADDED
@@ -0,0 +1,187 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1w5v_ligand
2
+ -I-interpret-
3
+
4
+ 88 93 0 0 0 0 0 0 0 0999 V2000
5
+ 9.6410 24.0370 2.1640 C 0 0 0 0 0
6
+ 8.9980 25.2930 1.7340 C 0 0 0 0 0
7
+ 7.5680 25.5240 1.8590 C 0 0 0 0 0
8
+ 6.7000 24.4880 2.4330 C 0 0 0 0 0
9
+ 7.3050 23.2100 2.8790 C 0 0 0 0 0
10
+ 8.7460 22.9890 2.7480 C 0 0 0 0 0
11
+ 16.3970 22.0600 8.7660 C 0 0 0 0 0
12
+ 15.6750 20.9270 9.3790 C 0 0 0 0 0
13
+ 16.4360 19.7040 9.7740 C 0 0 0 0 0
14
+ 17.9150 19.6440 9.5470 C 0 0 0 0 0
15
+ 18.5990 20.8150 8.9250 C 0 0 0 0 0
16
+ 17.8410 21.9810 8.5500 C 0 0 0 0 0
17
+ 15.7020 23.3240 8.3220 C 0 0 0 0 0
18
+ 14.5970 23.0950 7.4000 O 0 0 0 0 0
19
+ 14.9230 22.5790 6.0040 C 0 0 0 0 0
20
+ 13.8560 22.8600 4.9680 C 0 0 0 0 0
21
+ 13.5060 24.2870 4.9800 C 0 0 0 0 0
22
+ 12.0990 24.4790 4.2820 C 0 0 0 0 0
23
+ 10.9190 24.4620 5.2400 C 0 0 0 0 0
24
+ 10.6740 23.4510 5.9320 O 0 0 0 0 0
25
+ 10.1210 25.5690 5.3190 N 0 0 0 0 0
26
+ 11.8690 23.4890 3.1800 O 0 0 0 0 0
27
+ 11.1650 23.9350 1.9790 C 0 0 0 0 0
28
+ 14.5780 25.0440 4.3620 O 0 0 0 0 0
29
+ 14.3140 22.5350 3.5900 O 0 0 0 0 0
30
+ 15.0660 21.1010 5.8610 C 0 0 0 0 0
31
+ 14.0820 20.3750 6.1310 O 0 0 0 0 0
32
+ 16.2700 20.6090 5.4590 N 0 0 0 0 0
33
+ 16.5430 19.1970 5.3010 C 0 0 0 0 0
34
+ 16.4980 18.8130 3.8620 C 0 0 0 0 0
35
+ 17.4770 17.7550 3.6020 C 0 0 0 0 0
36
+ 15.6520 19.3330 2.7750 C 0 0 0 0 0
37
+ 15.8120 18.7620 1.4010 C 0 0 0 0 0
38
+ 16.8040 17.7040 1.1730 C 0 0 0 0 0
39
+ 17.9720 18.7290 5.6820 C 0 0 0 0 0
40
+ 18.8880 19.7880 5.3420 O 0 0 0 0 0
41
+ 17.6470 17.1840 2.2590 C 0 0 0 0 0
42
+ 18.1790 17.4220 4.8580 C 0 0 0 0 0
43
+ 8.9630 25.6810 6.1800 C 0 0 0 0 0
44
+ 9.2650 26.4220 7.4800 C 0 0 0 0 0
45
+ 8.1160 27.2380 7.8440 C 0 0 0 0 0
46
+ 10.4690 26.4110 8.3240 C 0 0 0 0 0
47
+ 10.5040 27.2470 9.5630 C 0 0 0 0 0
48
+ 9.3320 28.0650 9.9100 C 0 0 0 0 0
49
+ 7.8460 26.5800 5.5770 C 0 0 0 0 0
50
+ 8.4930 27.6670 4.8690 O 0 0 0 0 0
51
+ 8.1300 28.0760 9.0680 C 0 0 0 0 0
52
+ 7.0520 27.0460 6.8070 C 0 0 0 0 0
53
+ 15.7350 18.5740 10.3740 F 0 0 0 0 0
54
+ 6.4580 22.1660 3.4550 F 0 0 0 0 0
55
+ 9.6196 26.0792 1.3055 H 0 0 0 0 0
56
+ 7.1390 26.4690 1.5257 H 0 0 0 0 0
57
+ 5.6274 24.6559 2.5297 H 0 0 0 0 0
58
+ 9.1751 22.0442 3.0817 H 0 0 0 0 0
59
+ 14.5986 20.9826 9.5414 H 0 0 0 0 0
60
+ 18.4831 18.7584 9.8318 H 0 0 0 0 0
61
+ 19.6752 20.7881 8.7539 H 0 0 0 0 0
62
+ 18.3569 22.8258 8.0937 H 0 0 0 0 0
63
+ 16.4393 23.9342 7.8004 H 0 0 0 0 0
64
+ 15.2893 23.7979 9.2126 H 0 0 0 0 0
65
+ 15.8617 23.1109 5.8490 H 0 0 0 0 0
66
+ 13.0014 22.2343 5.2255 H 0 0 0 0 0
67
+ 13.4038 24.6678 5.9962 H 0 0 0 0 0
68
+ 12.1502 25.4814 3.8569 H 0 0 0 0 0
69
+ 10.3573 26.3692 4.7323 H 0 0 0 0 0
70
+ 11.5330 24.9314 1.7343 H 0 0 0 0 0
71
+ 11.3518 23.1989 1.1971 H 0 0 0 0 0
72
+ 14.3536 25.9774 4.3676 H 0 0 0 0 0
73
+ 13.6099 22.7271 2.9663 H 0 0 0 0 0
74
+ 17.0196 21.2711 5.2585 H 0 0 0 0 0
75
+ 15.7923 18.7518 5.9540 H 0 0 0 0 0
76
+ 14.9224 20.1196 2.9675 H 0 0 0 0 0
77
+ 15.1983 19.1279 0.5779 H 0 0 0 0 0
78
+ 16.9186 17.2925 0.1702 H 0 0 0 0 0
79
+ 18.1319 18.5214 6.7400 H 0 0 0 0 0
80
+ 19.7819 19.5216 5.5690 H 0 0 0 0 0
81
+ 18.3777 16.3969 2.0732 H 0 0 0 0 0
82
+ 19.2264 17.1555 4.7163 H 0 0 0 0 0
83
+ 17.7945 16.5289 5.3505 H 0 0 0 0 0
84
+ 8.6678 24.6409 6.3181 H 0 0 0 0 0
85
+ 11.3280 25.7990 8.0489 H 0 0 0 0 0
86
+ 11.3875 27.2502 10.2014 H 0 0 0 0 0
87
+ 9.3567 28.6763 10.8121 H 0 0 0 0 0
88
+ 7.1834 26.0938 4.8610 H 0 0 0 0 0
89
+ 7.8251 28.2399 4.4852 H 0 0 0 0 0
90
+ 7.2673 28.6860 9.3359 H 0 0 0 0 0
91
+ 6.4773 27.9530 6.6193 H 0 0 0 0 0
92
+ 6.2892 26.3299 7.1128 H 0 0 0 0 0
93
+ 1 2 4 0 0 0
94
+ 1 6 4 0 0 0
95
+ 23 1 1 0 0 0
96
+ 2 3 4 0 0 0
97
+ 3 4 4 0 0 0
98
+ 5 4 4 0 0 0
99
+ 6 5 4 0 0 0
100
+ 5 50 1 0 0 0
101
+ 7 8 4 0 0 0
102
+ 7 12 4 0 0 0
103
+ 13 7 1 0 0 0
104
+ 8 9 4 0 0 0
105
+ 9 10 4 0 0 0
106
+ 9 49 1 0 0 0
107
+ 11 10 4 0 0 0
108
+ 12 11 4 0 0 0
109
+ 14 13 1 0 0 0
110
+ 15 14 1 0 0 0
111
+ 16 15 1 0 0 0
112
+ 15 26 1 0 0 0
113
+ 17 16 1 0 0 0
114
+ 16 25 1 0 0 0
115
+ 18 17 1 0 0 0
116
+ 17 24 1 0 0 0
117
+ 18 19 1 0 0 0
118
+ 22 18 1 0 0 0
119
+ 19 20 2 0 0 0
120
+ 19 21 1 0 0 0
121
+ 21 39 1 0 0 0
122
+ 22 23 1 0 0 0
123
+ 26 27 2 0 0 0
124
+ 26 28 1 0 0 0
125
+ 28 29 1 0 0 0
126
+ 29 30 1 0 0 0
127
+ 29 35 1 0 0 0
128
+ 30 31 4 0 0 0
129
+ 30 32 4 0 0 0
130
+ 31 37 4 0 0 0
131
+ 31 38 1 0 0 0
132
+ 32 33 4 0 0 0
133
+ 33 34 4 0 0 0
134
+ 34 37 4 0 0 0
135
+ 35 36 1 0 0 0
136
+ 35 38 1 0 0 0
137
+ 39 40 1 0 0 0
138
+ 39 45 1 0 0 0
139
+ 40 41 4 0 0 0
140
+ 40 42 4 0 0 0
141
+ 41 47 4 0 0 0
142
+ 41 48 1 0 0 0
143
+ 42 43 4 0 0 0
144
+ 43 44 4 0 0 0
145
+ 44 47 4 0 0 0
146
+ 45 46 1 0 0 0
147
+ 45 48 1 0 0 0
148
+ 2 51 1 0 0 0
149
+ 3 52 1 0 0 0
150
+ 4 53 1 0 0 0
151
+ 6 54 1 0 0 0
152
+ 8 55 1 0 0 0
153
+ 10 56 1 0 0 0
154
+ 11 57 1 0 0 0
155
+ 12 58 1 0 0 0
156
+ 13 59 1 0 0 0
157
+ 13 60 1 0 0 0
158
+ 15 61 1 0 0 0
159
+ 16 62 1 0 0 0
160
+ 17 63 1 0 0 0
161
+ 18 64 1 0 0 0
162
+ 21 65 1 0 0 0
163
+ 23 66 1 0 0 0
164
+ 23 67 1 0 0 0
165
+ 24 68 1 0 0 0
166
+ 25 69 1 0 0 0
167
+ 28 70 1 0 0 0
168
+ 29 71 1 0 0 0
169
+ 32 72 1 0 0 0
170
+ 33 73 1 0 0 0
171
+ 34 74 1 0 0 0
172
+ 35 75 1 0 0 0
173
+ 36 76 1 0 0 0
174
+ 37 77 1 0 0 0
175
+ 38 78 1 0 0 0
176
+ 38 79 1 0 0 0
177
+ 39 80 1 0 0 0
178
+ 42 81 1 0 0 0
179
+ 43 82 1 0 0 0
180
+ 44 83 1 0 0 0
181
+ 45 84 1 0 0 0
182
+ 46 85 1 0 0 0
183
+ 47 86 1 0 0 0
184
+ 48 87 1 0 0 0
185
+ 48 88 1 0 0 0
186
+ M END
187
+ $$$$
1w5v/1w5v_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1w5v/1w5v_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1wcc/1wcc_ligand.mol2 ADDED
@@ -0,0 +1,40 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:52 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1wcc_ligand
7
+ 12 12 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N01 28.0900 7.6280 64.7210 N.pl3 1 CIG -0.3161
14
+ 2 C02 27.7870 6.2770 64.7620 C.ar 1 CIG 0.1362
15
+ 3 C03 28.5100 5.3820 65.6350 C.ar 1 CIG 0.0557
16
+ 4 N04 28.1010 4.0890 65.5550 N.ar 1 CIG -0.2883
17
+ 5 C05 27.1280 3.5790 64.7730 C.ar 1 CIG 0.0426
18
+ 6 C06 26.4680 4.4930 63.9600 C.ar 1 CIG 0.1322
19
+ 7 CL07 25.2350 3.8990 62.9430 Cl 1 CIG -0.0336
20
+ 8 N08 26.7980 5.8090 63.9530 N.ar 1 CIG -0.2456
21
+ 9 H1 28.8344 8.0074 65.3234 H 1 CIG 0.1790
22
+ 10 H2 27.5709 8.2532 64.0881 H 1 CIG 0.1790
23
+ 11 H3 29.3056 5.7116 66.2933 H 1 CIG 0.0803
24
+ 12 H4 26.8768 2.5245 64.7781 H 1 CIG 0.0786
25
+ @<TRIPOS>BOND
26
+ 1 1 2 1
27
+ 2 2 3 ar
28
+ 3 2 8 ar
29
+ 4 3 4 ar
30
+ 5 4 5 ar
31
+ 6 5 6 ar
32
+ 7 6 7 1
33
+ 8 6 8 ar
34
+ 9 1 9 1
35
+ 10 1 10 1
36
+ 11 3 11 1
37
+ 12 5 12 1
38
+ @<TRIPOS>SUBSTRUCTURE
39
+ 1 CIG 1
40
+
1wcc/1wcc_ligand.sdf ADDED
@@ -0,0 +1,30 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1wcc_ligand
2
+ -I-interpret-
3
+
4
+ 12 12 0 0 0 0 0 0 0 0999 V2000
5
+ 28.0900 7.6280 64.7210 N 0 0 0 0 0
6
+ 27.7870 6.2770 64.7620 C 0 0 0 0 0
7
+ 28.5100 5.3820 65.6350 C 0 0 0 0 0
8
+ 28.1010 4.0890 65.5550 N 0 0 0 0 0
9
+ 27.1280 3.5790 64.7730 C 0 0 0 0 0
10
+ 26.4680 4.4930 63.9600 C 0 0 0 0 0
11
+ 25.2350 3.8990 62.9430 Cl 0 0 0 0 0
12
+ 26.7980 5.8090 63.9530 N 0 0 0 0 0
13
+ 28.8321 8.0024 65.3122 H 0 0 0 0 0
14
+ 27.5711 8.2484 64.0996 H 0 0 0 0 0
15
+ 29.3100 5.7134 66.2970 H 0 0 0 0 0
16
+ 26.8754 2.5187 64.7781 H 0 0 0 0 0
17
+ 1 2 1 0 0 0
18
+ 2 3 4 0 0 0
19
+ 2 8 4 0 0 0
20
+ 3 4 4 0 0 0
21
+ 4 5 4 0 0 0
22
+ 5 6 4 0 0 0
23
+ 6 7 1 0 0 0
24
+ 6 8 4 0 0 0
25
+ 1 9 1 0 0 0
26
+ 1 10 1 0 0 0
27
+ 3 11 1 0 0 0
28
+ 5 12 1 0 0 0
29
+ M END
30
+ $$$$
1wcc/1wcc_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1wcc/1wcc_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1zz1/1zz1_ligand.mol2 ADDED
@@ -0,0 +1,94 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:52 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1zz1_ligand
7
+ 39 39 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O1 -4.3600 -14.5190 43.9310 O.3 1 SHH -0.2717
14
+ 2 O2 -2.3410 -14.5180 42.2580 O.2 1 SHH -0.3970
15
+ 3 N1 -4.4660 -14.5820 42.5380 N.am 1 SHH -0.1642
16
+ 4 C1 -3.4500 -14.1660 41.8800 C.2 1 SHH 0.1988
17
+ 5 C2 -3.7520 -13.3200 40.6460 C.3 1 SHH 0.0389
18
+ 6 C3 -4.0330 -11.8480 40.9210 C.3 1 SHH -0.0361
19
+ 7 C4 -4.1800 -10.9850 39.6570 C.3 1 SHH -0.0509
20
+ 8 C5 -5.1840 -11.4680 38.6000 C.3 1 SHH -0.0508
21
+ 9 C6 -5.6240 -10.3570 37.6390 C.3 1 SHH -0.0356
22
+ 10 C7 -6.6640 -10.8180 36.6160 C.3 1 SHH 0.0432
23
+ 11 C8 -7.2510 -9.5920 35.9400 C.2 1 SHH 0.2036
24
+ 12 O3 -6.5290 -8.8030 35.3400 O.2 1 SHH -0.3849
25
+ 13 N2 -8.5720 -9.4340 36.0480 N.am 1 SHH -0.2339
26
+ 14 C9 -9.2500 -8.3670 35.5510 C.ar 1 SHH 0.0662
27
+ 15 C10 -10.4390 -8.5970 34.8640 C.ar 1 SHH -0.0413
28
+ 16 C11 -11.1670 -7.5280 34.3460 C.ar 1 SHH -0.0755
29
+ 17 C12 -10.7050 -6.2200 34.5160 C.ar 1 SHH -0.0772
30
+ 18 C13 -9.5140 -5.9780 35.2050 C.ar 1 SHH -0.0755
31
+ 19 C14 -8.7880 -7.0560 35.7220 C.ar 1 SHH -0.0413
32
+ 20 H1 -3.6248 -15.0489 44.2158 H 1 SHH 0.2490
33
+ 21 H2 -5.2857 -14.9308 42.0836 H 1 SHH 0.2216
34
+ 22 H3 -4.6347 -13.7476 40.1481 H 1 SHH 0.0502
35
+ 23 H4 -2.8852 -13.3806 39.9715 H 1 SHH 0.0502
36
+ 24 H5 -3.2025 -11.4446 41.5189 H 1 SHH 0.0289
37
+ 25 H6 -4.9675 -11.7774 41.4969 H 1 SHH 0.0289
38
+ 26 H7 -3.1923 -10.9287 39.1761 H 1 SHH 0.0267
39
+ 27 H8 -4.4907 -9.9790 39.9755 H 1 SHH 0.0267
40
+ 28 H9 -6.0741 -11.8588 39.1148 H 1 SHH 0.0267
41
+ 29 H10 -4.7162 -12.2730 38.0143 H 1 SHH 0.0267
42
+ 30 H11 -4.7386 -9.9934 37.0970 H 1 SHH 0.0290
43
+ 31 H12 -6.0556 -9.5354 38.2294 H 1 SHH 0.0290
44
+ 32 H13 -7.4618 -11.3788 37.1248 H 1 SHH 0.0508
45
+ 33 H14 -6.1848 -11.4625 35.8643 H 1 SHH 0.0508
46
+ 34 H15 -9.0934 -10.1430 36.5229 H 1 SHH 0.2257
47
+ 35 H16 -10.7993 -9.6108 34.7318 H 1 SHH 0.0502
48
+ 36 H17 -12.0919 -7.7108 33.8110 H 1 SHH 0.0577
49
+ 37 H18 -11.2730 -5.3900 34.1117 H 1 SHH 0.0487
50
+ 38 H19 -9.1556 -4.9636 35.3378 H 1 SHH 0.0577
51
+ 39 H20 -7.8630 -6.8758 36.2578 H 1 SHH 0.0502
52
+ @<TRIPOS>BOND
53
+ 1 3 1 1
54
+ 2 4 2 2
55
+ 3 3 4 am
56
+ 4 4 5 1
57
+ 5 5 6 1
58
+ 6 6 7 1
59
+ 7 7 8 1
60
+ 8 8 9 1
61
+ 9 9 10 1
62
+ 10 10 11 1
63
+ 11 11 12 2
64
+ 12 11 13 am
65
+ 13 13 14 1
66
+ 14 14 15 ar
67
+ 15 14 19 ar
68
+ 16 15 16 ar
69
+ 17 16 17 ar
70
+ 18 17 18 ar
71
+ 19 18 19 ar
72
+ 20 1 20 1
73
+ 21 3 21 1
74
+ 22 5 22 1
75
+ 23 5 23 1
76
+ 24 6 24 1
77
+ 25 6 25 1
78
+ 26 7 26 1
79
+ 27 7 27 1
80
+ 28 8 28 1
81
+ 29 8 29 1
82
+ 30 9 30 1
83
+ 31 9 31 1
84
+ 32 10 32 1
85
+ 33 10 33 1
86
+ 34 13 34 1
87
+ 35 15 35 1
88
+ 36 16 36 1
89
+ 37 17 37 1
90
+ 38 18 38 1
91
+ 39 19 39 1
92
+ @<TRIPOS>SUBSTRUCTURE
93
+ 1 SHH 1
94
+
1zz1/1zz1_ligand.sdf ADDED
@@ -0,0 +1,84 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1zz1_ligand
2
+ -I-interpret-
3
+
4
+ 39 39 0 0 0 0 0 0 0 0999 V2000
5
+ -4.3600 -14.5190 43.9310 O 0 0 0 0 0
6
+ -2.3410 -14.5180 42.2580 O 0 0 0 0 0
7
+ -4.4660 -14.5820 42.5380 N 0 0 0 0 0
8
+ -3.4500 -14.1660 41.8800 C 0 0 0 0 0
9
+ -3.7520 -13.3200 40.6460 C 0 0 0 0 0
10
+ -4.0330 -11.8480 40.9210 C 0 0 0 0 0
11
+ -4.1800 -10.9850 39.6570 C 0 0 0 0 0
12
+ -5.1840 -11.4680 38.6000 C 0 0 0 0 0
13
+ -5.6240 -10.3570 37.6390 C 0 0 0 0 0
14
+ -6.6640 -10.8180 36.6160 C 0 0 0 0 0
15
+ -7.2510 -9.5920 35.9400 C 0 0 0 0 0
16
+ -6.5290 -8.8030 35.3400 O 0 0 0 0 0
17
+ -8.5720 -9.4340 36.0480 N 0 0 0 0 0
18
+ -9.2500 -8.3670 35.5510 C 0 0 0 0 0
19
+ -10.4390 -8.5970 34.8640 C 0 0 0 0 0
20
+ -11.1670 -7.5280 34.3460 C 0 0 0 0 0
21
+ -10.7050 -6.2200 34.5160 C 0 0 0 0 0
22
+ -9.5140 -5.9780 35.2050 C 0 0 0 0 0
23
+ -8.7880 -7.0560 35.7220 C 0 0 0 0 0
24
+ -5.1684 -14.8517 44.3277 H 0 0 0 0 0
25
+ -5.3021 -14.9378 42.0745 H 0 0 0 0 0
26
+ -4.6558 -13.7325 40.1975 H 0 0 0 0 0
27
+ -2.8629 -13.3564 40.0165 H 0 0 0 0 0
28
+ -3.1816 -11.4577 41.4786 H 0 0 0 0 0
29
+ -4.9812 -11.7970 41.4562 H 0 0 0 0 0
30
+ -3.2045 -10.9987 39.1708 H 0 0 0 0 0
31
+ -4.5471 -10.0167 39.9973 H 0 0 0 0 0
32
+ -6.0711 -11.8247 39.1234 H 0 0 0 0 0
33
+ -4.6967 -12.2439 38.0095 H 0 0 0 0 0
34
+ -4.7423 -10.0301 37.0878 H 0 0 0 0 0
35
+ -6.0775 -9.5657 38.2359 H 0 0 0 0 0
36
+ -7.4526 -11.3812 37.1150 H 0 0 0 0 0
37
+ -6.1949 -11.4635 35.8735 H 0 0 0 0 0
38
+ -9.1038 -10.1572 36.5323 H 0 0 0 0 0
39
+ -10.8013 -9.6164 34.7310 H 0 0 0 0 0
40
+ -12.0970 -7.7118 33.8081 H 0 0 0 0 0
41
+ -11.2762 -5.3854 34.1094 H 0 0 0 0 0
42
+ -9.1537 -4.9580 35.3385 H 0 0 0 0 0
43
+ -7.8579 -6.8748 36.2607 H 0 0 0 0 0
44
+ 3 1 1 0 0 0
45
+ 4 2 2 0 0 0
46
+ 3 4 1 0 0 0
47
+ 4 5 1 0 0 0
48
+ 5 6 1 0 0 0
49
+ 6 7 1 0 0 0
50
+ 7 8 1 0 0 0
51
+ 8 9 1 0 0 0
52
+ 9 10 1 0 0 0
53
+ 10 11 1 0 0 0
54
+ 11 12 2 0 0 0
55
+ 11 13 1 0 0 0
56
+ 13 14 1 0 0 0
57
+ 14 15 4 0 0 0
58
+ 14 19 4 0 0 0
59
+ 15 16 4 0 0 0
60
+ 16 17 4 0 0 0
61
+ 17 18 4 0 0 0
62
+ 18 19 4 0 0 0
63
+ 1 20 1 0 0 0
64
+ 3 21 1 0 0 0
65
+ 5 22 1 0 0 0
66
+ 5 23 1 0 0 0
67
+ 6 24 1 0 0 0
68
+ 6 25 1 0 0 0
69
+ 7 26 1 0 0 0
70
+ 7 27 1 0 0 0
71
+ 8 28 1 0 0 0
72
+ 8 29 1 0 0 0
73
+ 9 30 1 0 0 0
74
+ 9 31 1 0 0 0
75
+ 10 32 1 0 0 0
76
+ 10 33 1 0 0 0
77
+ 13 34 1 0 0 0
78
+ 15 35 1 0 0 0
79
+ 16 36 1 0 0 0
80
+ 17 37 1 0 0 0
81
+ 18 38 1 0 0 0
82
+ 19 39 1 0 0 0
83
+ M END
84
+ $$$$
1zz1/1zz1_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1zz1/1zz1_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2anl/2anl_ligand.mol2 ADDED
@@ -0,0 +1,175 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:55 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2anl_ligand
7
+ 78 81 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 56.4850 14.6610 30.6000 C.ar 1 JE2 0.0948
14
+ 2 O2 56.9170 14.0180 31.7500 O.3 1 JE2 -0.3358
15
+ 3 C3 55.8570 15.8810 30.8120 C.ar 1 JE2 -0.0355
16
+ 4 C4 55.3720 16.5520 29.7190 C.ar 1 JE2 -0.0720
17
+ 5 C5 55.5190 16.0130 28.4350 C.ar 1 JE2 -0.0597
18
+ 6 C6 56.1350 14.8000 28.2100 C.ar 1 JE2 0.0427
19
+ 7 C7 56.6210 14.1340 29.2950 C.ar 1 JE2 0.0036
20
+ 8 C8 57.2770 12.8220 29.0630 C.3 1 JE2 -0.0293
21
+ 9 C9 56.2460 14.2830 26.8010 C.2 1 JE2 0.1980
22
+ 10 O10 56.3670 12.9890 26.5280 O.2 1 JE2 -0.3887
23
+ 11 N11 56.2370 15.0980 25.8380 N.am 1 JE2 -0.2778
24
+ 12 C12 56.3340 14.6570 24.4560 C.3 1 JE2 0.0938
25
+ 13 C13 55.5220 15.6880 23.7060 C.3 1 JE2 0.0085
26
+ 14 C14 54.2110 15.8740 24.4290 C.ar 1 JE2 -0.0406
27
+ 15 C15 53.2900 14.8390 24.4640 C.ar 1 JE2 -0.0603
28
+ 16 C16 52.0780 15.0150 25.1010 C.ar 1 JE2 -0.0686
29
+ 17 C17 51.7990 16.2190 25.7170 C.ar 1 JE2 -0.0687
30
+ 18 C18 52.7020 17.2450 25.6710 C.ar 1 JE2 -0.0686
31
+ 19 C19 53.9170 17.0770 25.0340 C.ar 1 JE2 -0.0603
32
+ 20 C20 57.7680 14.6760 23.9660 C.3 1 JE2 0.1683
33
+ 21 O21 58.2030 16.0020 23.7760 O.3 1 JE2 -0.3689
34
+ 22 C22 57.7820 14.0300 22.6320 C.2 1 JE2 0.2129
35
+ 23 O23 57.8490 14.7400 21.6770 O.2 1 JE2 -0.3938
36
+ 24 N24 57.6640 12.7040 22.5670 N.am 1 JE2 -0.2383
37
+ 25 C25 57.5850 11.8250 23.7420 C.3 1 JE2 0.0831
38
+ 26 S26 58.3950 10.3740 23.2090 S.3 1 JE2 -0.1252
39
+ 27 C27 57.6250 10.4020 21.6700 C.3 1 JE2 0.0532
40
+ 28 C28 58.4600 9.6510 20.6490 C.3 1 JE2 -0.0463
41
+ 29 C29 56.2720 9.7310 22.0100 C.3 1 JE2 -0.0463
42
+ 30 C30 57.6790 11.9090 21.3180 C.3 1 JE2 0.1486
43
+ 31 C31 56.5810 12.1650 20.3140 C.2 1 JE2 0.2049
44
+ 32 O32 56.9210 12.2660 19.1180 O.2 1 JE2 -0.3943
45
+ 33 N33 55.3000 12.1660 20.7780 N.am 1 JE2 -0.2748
46
+ 34 C34 54.1690 12.1710 19.8670 C.3 1 JE2 0.0621
47
+ 35 C35 52.9460 12.6150 20.6230 C.ar 1 JE2 -0.0193
48
+ 36 C36 52.3390 13.8790 20.4820 C.ar 1 JE2 -0.0422
49
+ 37 C37 51.2040 14.2260 21.2090 C.ar 1 JE2 -0.0671
50
+ 38 C38 50.6750 13.3150 22.0940 C.ar 1 JE2 -0.0755
51
+ 39 C39 51.2570 12.0510 22.2290 C.ar 1 JE2 -0.0754
52
+ 40 C40 52.3970 11.7040 21.5050 C.ar 1 JE2 -0.0649
53
+ 41 C41 52.8820 14.9250 19.5330 C.3 1 JE2 -0.0336
54
+ 42 H1 56.1724 13.8474 32.3148 H 1 JE2 0.2456
55
+ 43 H2 55.7534 16.2903 31.8104 H 1 JE2 0.0556
56
+ 44 H3 54.8721 17.5049 29.8496 H 1 JE2 0.0543
57
+ 45 H4 55.1348 16.5692 27.5876 H 1 JE2 0.0556
58
+ 46 H5 57.6162 12.4067 30.0235 H 1 JE2 0.0382
59
+ 47 H6 58.1414 12.9570 28.3963 H 1 JE2 0.0382
60
+ 48 H7 56.5594 12.1304 28.5975 H 1 JE2 0.0382
61
+ 49 H8 56.1609 16.0763 26.0310 H 1 JE2 0.1850
62
+ 50 H9 55.9130 13.6482 24.3331 H 1 JE2 0.0630
63
+ 51 H10 55.3348 15.3396 22.6796 H 1 JE2 0.0451
64
+ 52 H11 56.0687 16.6420 23.6754 H 1 JE2 0.0451
65
+ 53 H12 53.5213 13.8913 23.9912 H 1 JE2 0.0557
66
+ 54 H13 51.3494 14.2126 25.1176 H 1 JE2 0.0599
67
+ 55 H14 50.8588 16.3516 26.2400 H 1 JE2 0.0559
68
+ 56 H15 52.4637 18.1946 26.1364 H 1 JE2 0.0599
69
+ 57 H16 54.6358 17.8881 25.0103 H 1 JE2 0.0557
70
+ 58 H17 58.4254 14.1489 24.6730 H 1 JE2 0.0863
71
+ 59 H18 57.6491 16.4265 23.1314 H 1 JE2 0.2134
72
+ 60 H19 56.5385 11.6170 24.0095 H 1 JE2 0.0640
73
+ 61 H20 58.1021 12.2714 24.6042 H 1 JE2 0.0640
74
+ 62 H21 57.9556 9.6777 19.6718 H 1 JE2 0.0245
75
+ 63 H22 58.5805 8.6061 20.9710 H 1 JE2 0.0245
76
+ 64 H23 59.4490 10.1250 20.5641 H 1 JE2 0.0245
77
+ 65 H24 55.6523 9.6751 21.1029 H 1 JE2 0.0245
78
+ 66 H25 55.7500 10.3250 22.7746 H 1 JE2 0.0245
79
+ 67 H26 56.4523 8.7161 22.3940 H 1 JE2 0.0245
80
+ 68 H27 58.6345 12.1236 20.8170 H 1 JE2 0.0816
81
+ 69 H28 55.1355 12.1632 21.7644 H 1 JE2 0.1876
82
+ 70 H29 54.0104 11.1585 19.4674 H 1 JE2 0.0668
83
+ 71 H30 54.3645 12.8662 19.0373 H 1 JE2 0.0668
84
+ 72 H31 50.7439 15.1990 21.0799 H 1 JE2 0.0537
85
+ 73 H32 49.8064 13.5775 22.6870 H 1 JE2 0.0541
86
+ 74 H33 50.8152 11.3297 22.9069 H 1 JE2 0.0541
87
+ 75 H34 52.8491 10.7271 21.6331 H 1 JE2 0.0538
88
+ 76 H35 53.7730 14.5301 19.0230 H 1 JE2 0.0376
89
+ 77 H36 53.1537 15.8281 20.0992 H 1 JE2 0.0376
90
+ 78 H37 52.1141 15.1771 18.7869 H 1 JE2 0.0376
91
+ @<TRIPOS>BOND
92
+ 1 1 2 1
93
+ 2 1 3 ar
94
+ 3 1 7 ar
95
+ 4 3 4 ar
96
+ 5 4 5 ar
97
+ 6 5 6 ar
98
+ 7 6 7 ar
99
+ 8 6 9 1
100
+ 9 7 8 1
101
+ 10 9 10 2
102
+ 11 9 11 am
103
+ 12 11 12 1
104
+ 13 12 13 1
105
+ 14 12 20 1
106
+ 15 13 14 1
107
+ 16 14 15 ar
108
+ 17 14 19 ar
109
+ 18 15 16 ar
110
+ 19 16 17 ar
111
+ 20 17 18 ar
112
+ 21 18 19 ar
113
+ 22 20 21 1
114
+ 23 20 22 1
115
+ 24 22 23 2
116
+ 25 22 24 am
117
+ 26 24 25 1
118
+ 27 24 30 1
119
+ 28 25 26 1
120
+ 29 26 27 1
121
+ 30 27 28 1
122
+ 31 27 29 1
123
+ 32 27 30 1
124
+ 33 30 31 1
125
+ 34 31 32 2
126
+ 35 31 33 am
127
+ 36 33 34 1
128
+ 37 34 35 1
129
+ 38 35 36 ar
130
+ 39 35 40 ar
131
+ 40 36 37 ar
132
+ 41 36 41 1
133
+ 42 37 38 ar
134
+ 43 38 39 ar
135
+ 44 39 40 ar
136
+ 45 2 42 1
137
+ 46 3 43 1
138
+ 47 4 44 1
139
+ 48 5 45 1
140
+ 49 8 46 1
141
+ 50 8 47 1
142
+ 51 8 48 1
143
+ 52 11 49 1
144
+ 53 12 50 1
145
+ 54 13 51 1
146
+ 55 13 52 1
147
+ 56 15 53 1
148
+ 57 16 54 1
149
+ 58 17 55 1
150
+ 59 18 56 1
151
+ 60 19 57 1
152
+ 61 20 58 1
153
+ 62 21 59 1
154
+ 63 25 60 1
155
+ 64 25 61 1
156
+ 65 28 62 1
157
+ 66 28 63 1
158
+ 67 28 64 1
159
+ 68 29 65 1
160
+ 69 29 66 1
161
+ 70 29 67 1
162
+ 71 30 68 1
163
+ 72 33 69 1
164
+ 73 34 70 1
165
+ 74 34 71 1
166
+ 75 37 72 1
167
+ 76 38 73 1
168
+ 77 39 74 1
169
+ 78 40 75 1
170
+ 79 41 76 1
171
+ 80 41 77 1
172
+ 81 41 78 1
173
+ @<TRIPOS>SUBSTRUCTURE
174
+ 1 JE2 1
175
+
2anl/2anl_ligand.sdf ADDED
@@ -0,0 +1,165 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2anl_ligand
2
+ -I-interpret-
3
+
4
+ 78 81 0 0 0 0 0 0 0 0999 V2000
5
+ 56.4850 14.6610 30.6000 C 0 0 0 0 0
6
+ 56.9170 14.0180 31.7500 O 0 0 0 0 0
7
+ 55.8570 15.8810 30.8120 C 0 0 0 0 0
8
+ 55.3720 16.5520 29.7190 C 0 0 0 0 0
9
+ 55.5190 16.0130 28.4350 C 0 0 0 0 0
10
+ 56.1350 14.8000 28.2100 C 0 0 0 0 0
11
+ 56.6210 14.1340 29.2950 C 0 0 0 0 0
12
+ 57.2770 12.8220 29.0630 C 0 0 0 0 0
13
+ 56.2460 14.2830 26.8010 C 0 0 0 0 0
14
+ 56.3670 12.9890 26.5280 O 0 0 0 0 0
15
+ 56.2370 15.0980 25.8380 N 0 0 0 0 0
16
+ 56.3340 14.6570 24.4560 C 0 0 0 0 0
17
+ 55.5220 15.6880 23.7060 C 0 0 0 0 0
18
+ 54.2110 15.8740 24.4290 C 0 0 0 0 0
19
+ 53.2900 14.8390 24.4640 C 0 0 0 0 0
20
+ 52.0780 15.0150 25.1010 C 0 0 0 0 0
21
+ 51.7990 16.2190 25.7170 C 0 0 0 0 0
22
+ 52.7020 17.2450 25.6710 C 0 0 0 0 0
23
+ 53.9170 17.0770 25.0340 C 0 0 0 0 0
24
+ 57.7680 14.6760 23.9660 C 0 0 0 0 0
25
+ 58.2030 16.0020 23.7760 O 0 0 0 0 0
26
+ 57.7820 14.0300 22.6320 C 0 0 0 0 0
27
+ 57.8490 14.7400 21.6770 O 0 0 0 0 0
28
+ 57.6640 12.7040 22.5670 N 0 0 0 0 0
29
+ 57.5850 11.8250 23.7420 C 0 0 0 0 0
30
+ 58.3950 10.3740 23.2090 S 0 0 0 0 0
31
+ 57.6250 10.4020 21.6700 C 0 0 0 0 0
32
+ 58.4600 9.6510 20.6490 C 0 0 0 0 0
33
+ 56.2720 9.7310 22.0100 C 0 0 0 0 0
34
+ 57.6790 11.9090 21.3180 C 0 0 0 0 0
35
+ 56.5810 12.1650 20.3140 C 0 0 0 0 0
36
+ 56.9210 12.2660 19.1180 O 0 0 0 0 0
37
+ 55.3000 12.1660 20.7780 N 0 0 0 0 0
38
+ 54.1690 12.1710 19.8670 C 0 0 0 0 0
39
+ 52.9460 12.6150 20.6230 C 0 0 0 0 0
40
+ 52.3390 13.8790 20.4820 C 0 0 0 0 0
41
+ 51.2040 14.2260 21.2090 C 0 0 0 0 0
42
+ 50.6750 13.3150 22.0940 C 0 0 0 0 0
43
+ 51.2570 12.0510 22.2290 C 0 0 0 0 0
44
+ 52.3970 11.7040 21.5050 C 0 0 0 0 0
45
+ 52.8820 14.9250 19.5330 C 0 0 0 0 0
46
+ 57.3368 13.1879 31.5126 H 0 0 0 0 0
47
+ 55.7528 16.2925 31.8159 H 0 0 0 0 0
48
+ 54.8693 17.5102 29.8503 H 0 0 0 0 0
49
+ 55.1327 16.5723 27.5829 H 0 0 0 0 0
50
+ 58.3030 12.8604 29.4291 H 0 0 0 0 0
51
+ 56.7290 12.0441 29.5947 H 0 0 0 0 0
52
+ 57.2788 12.6019 27.9955 H 0 0 0 0 0
53
+ 56.1594 16.0958 26.0348 H 0 0 0 0 0
54
+ 55.9830 13.6338 24.3216 H 0 0 0 0 0
55
+ 55.3420 15.3521 22.6848 H 0 0 0 0 0
56
+ 56.0637 16.6329 23.6640 H 0 0 0 0 0
57
+ 53.5226 13.8861 23.9886 H 0 0 0 0 0
58
+ 51.3453 14.2081 25.1176 H 0 0 0 0 0
59
+ 50.8536 16.3524 26.2429 H 0 0 0 0 0
60
+ 52.4624 18.1998 26.1389 H 0 0 0 0 0
61
+ 54.6398 17.8926 25.0102 H 0 0 0 0 0
62
+ 58.4080 14.1734 24.6912 H 0 0 0 0 0
63
+ 59.1116 15.9982 23.4660 H 0 0 0 0 0
64
+ 56.5592 11.6410 24.0614 H 0 0 0 0 0
65
+ 58.0463 12.2633 24.6270 H 0 0 0 0 0
66
+ 59.4397 10.1216 20.5659 H 0 0 0 0 0
67
+ 58.5787 8.6159 20.9692 H 0 0 0 0 0
68
+ 57.9592 9.6781 19.6812 H 0 0 0 0 0
69
+ 56.4520 8.7255 22.3904 H 0 0 0 0 0
70
+ 55.7558 10.3205 22.7677 H 0 0 0 0 0
71
+ 55.6589 9.6762 21.1105 H 0 0 0 0 0
72
+ 58.6017 12.2276 20.8331 H 0 0 0 0 0
73
+ 55.1322 12.1632 21.7841 H 0 0 0 0 0
74
+ 54.0130 11.1706 19.4633 H 0 0 0 0 0
75
+ 54.3620 12.8535 19.0394 H 0 0 0 0 0
76
+ 50.7414 15.2044 21.0792 H 0 0 0 0 0
77
+ 49.8016 13.5789 22.6903 H 0 0 0 0 0
78
+ 50.8128 11.3257 22.9107 H 0 0 0 0 0
79
+ 52.8516 10.7217 21.6338 H 0 0 0 0 0
80
+ 53.9048 15.1743 19.8157 H 0 0 0 0 0
81
+ 52.8701 14.5324 18.5162 H 0 0 0 0 0
82
+ 52.2609 15.8192 19.5859 H 0 0 0 0 0
83
+ 1 2 1 0 0 0
84
+ 1 3 4 0 0 0
85
+ 1 7 4 0 0 0
86
+ 3 4 4 0 0 0
87
+ 4 5 4 0 0 0
88
+ 5 6 4 0 0 0
89
+ 6 7 4 0 0 0
90
+ 6 9 1 0 0 0
91
+ 7 8 1 0 0 0
92
+ 9 10 2 0 0 0
93
+ 9 11 1 0 0 0
94
+ 11 12 1 0 0 0
95
+ 12 13 1 0 0 0
96
+ 12 20 1 0 0 0
97
+ 13 14 1 0 0 0
98
+ 14 15 4 0 0 0
99
+ 14 19 4 0 0 0
100
+ 15 16 4 0 0 0
101
+ 16 17 4 0 0 0
102
+ 17 18 4 0 0 0
103
+ 18 19 4 0 0 0
104
+ 20 21 1 0 0 0
105
+ 20 22 1 0 0 0
106
+ 22 23 2 0 0 0
107
+ 22 24 1 0 0 0
108
+ 24 25 1 0 0 0
109
+ 24 30 1 0 0 0
110
+ 25 26 1 0 0 0
111
+ 26 27 1 0 0 0
112
+ 27 28 1 0 0 0
113
+ 27 29 1 0 0 0
114
+ 27 30 1 0 0 0
115
+ 30 31 1 0 0 0
116
+ 31 32 2 0 0 0
117
+ 31 33 1 0 0 0
118
+ 33 34 1 0 0 0
119
+ 34 35 1 0 0 0
120
+ 35 36 4 0 0 0
121
+ 35 40 4 0 0 0
122
+ 36 37 4 0 0 0
123
+ 36 41 1 0 0 0
124
+ 37 38 4 0 0 0
125
+ 38 39 4 0 0 0
126
+ 39 40 4 0 0 0
127
+ 2 42 1 0 0 0
128
+ 3 43 1 0 0 0
129
+ 4 44 1 0 0 0
130
+ 5 45 1 0 0 0
131
+ 8 46 1 0 0 0
132
+ 8 47 1 0 0 0
133
+ 8 48 1 0 0 0
134
+ 11 49 1 0 0 0
135
+ 12 50 1 0 0 0
136
+ 13 51 1 0 0 0
137
+ 13 52 1 0 0 0
138
+ 15 53 1 0 0 0
139
+ 16 54 1 0 0 0
140
+ 17 55 1 0 0 0
141
+ 18 56 1 0 0 0
142
+ 19 57 1 0 0 0
143
+ 20 58 1 0 0 0
144
+ 21 59 1 0 0 0
145
+ 25 60 1 0 0 0
146
+ 25 61 1 0 0 0
147
+ 28 62 1 0 0 0
148
+ 28 63 1 0 0 0
149
+ 28 64 1 0 0 0
150
+ 29 65 1 0 0 0
151
+ 29 66 1 0 0 0
152
+ 29 67 1 0 0 0
153
+ 30 68 1 0 0 0
154
+ 33 69 1 0 0 0
155
+ 34 70 1 0 0 0
156
+ 34 71 1 0 0 0
157
+ 37 72 1 0 0 0
158
+ 38 73 1 0 0 0
159
+ 39 74 1 0 0 0
160
+ 40 75 1 0 0 0
161
+ 41 76 1 0 0 0
162
+ 41 77 1 0 0 0
163
+ 41 78 1 0 0 0
164
+ M END
165
+ $$$$