Datasets:

linbc20 commited on
Commit
d451f74
·
verified ·
1 Parent(s): e47cfd8

Add batch 148

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 1c5t/1c5t_ligand.mol2 +57 -0
  2. 1c5t/1c5t_ligand.sdf +45 -0
  3. 1c5t/1c5t_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1c5t/1c5t_protein_processed_fix.pdb +0 -0
  5. 1d8e/1d8e_ligand.mol2 +219 -0
  6. 1d8e/1d8e_ligand.sdf +211 -0
  7. 1d8e/1d8e_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1d8e/1d8e_protein_processed_fix.pdb +0 -0
  9. 1g50/1g50_ligand.mol2 +107 -0
  10. 1g50/1g50_ligand.sdf +97 -0
  11. 1g50/1g50_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1g50/1g50_protein_processed_fix.pdb +0 -0
  13. 1ii5/1ii5_ligand.mol2 +51 -0
  14. 1ii5/1ii5_ligand.sdf +45 -0
  15. 1ii5/1ii5_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1ii5/1ii5_protein_processed_fix.pdb +0 -0
  17. 1jje/1jje_ligand.mol2 +100 -0
  18. 1jje/1jje_ligand.sdf +94 -0
  19. 1jje/1jje_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1jje/1jje_protein_processed_fix.pdb +0 -0
  21. 1lt6/1lt6_ligand.mol2 +89 -0
  22. 1lt6/1lt6_ligand.sdf +79 -0
  23. 1lt6/1lt6_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1lt6/1lt6_protein_processed_fix.pdb +0 -0
  25. 1pwy/1pwy_ligand.mol2 +71 -0
  26. 1pwy/1pwy_ligand.sdf +61 -0
  27. 1pwy/1pwy_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1pwy/1pwy_protein_processed_fix.pdb +0 -0
  29. 1utr/1utr_ligand.mol2 +85 -0
  30. 1utr/1utr_ligand.sdf +75 -0
  31. 1utr/1utr_protein_esmfold_aligned_tr_fix.pdb +1045 -0
  32. 1utr/1utr_protein_processed_fix.pdb +0 -0
  33. 1uz1/1uz1_ligand.mol2 +60 -0
  34. 1uz1/1uz1_ligand.sdf +50 -0
  35. 1uz1/1uz1_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1uz1/1uz1_protein_processed_fix.pdb +0 -0
  37. 1wdq/1wdq_ligand.mol2 +103 -0
  38. 1wdq/1wdq_ligand.sdf +93 -0
  39. 1wdq/1wdq_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 1wdq/1wdq_protein_processed_fix.pdb +0 -0
  41. 2ajd/2ajd_ligand.mol2 +83 -0
  42. 2ajd/2ajd_ligand.sdf +73 -0
  43. 2ajd/2ajd_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 2ajd/2ajd_protein_processed_fix.pdb +0 -0
  45. 2c8x/2c8x_ligand.mol2 +156 -0
  46. 2c8x/2c8x_ligand.sdf +146 -0
  47. 2c8x/2c8x_protein_esmfold_aligned_tr_fix.pdb +0 -0
  48. 2c8x/2c8x_protein_processed_fix.pdb +0 -0
  49. 2cej/2cej_ligand.mol2 +193 -0
  50. 2cej/2cej_ligand.sdf +183 -0
1c5t/1c5t_ligand.mol2 ADDED
@@ -0,0 +1,57 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1c5t_ligand
7
+ 20 21 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C0 46.0350 18.3120 54.2970 C.cat 1 ESP 0.2518
14
+ 2 C1 45.6910 19.3400 53.4410 C.2 1 ESP 0.0906
15
+ 3 N1 46.7870 18.6030 55.3100 N.pl3 1 ESP -0.2702
16
+ 4 N2 45.5950 17.1170 54.0300 N.pl3 1 ESP -0.2702
17
+ 5 S2 44.8720 18.9810 51.8860 S.3 1 ESP -0.0116
18
+ 6 C3 44.7830 20.6750 51.4060 C.ar 1 ESP 0.1073
19
+ 7 C4 45.3740 21.3960 52.4370 C.ar 1 ESP 0.0013
20
+ 8 C5 45.8550 20.7030 53.5260 C.2 1 ESP -0.0474
21
+ 9 N6 44.2810 21.1930 50.3030 N.ar 1 ESP -0.2884
22
+ 10 C7 44.3460 22.5100 50.1950 C.ar 1 ESP 0.0008
23
+ 11 C8 44.9170 23.3330 51.1690 C.ar 1 ESP -0.0442
24
+ 12 C9 45.4390 22.7660 52.3180 C.ar 1 ESP -0.0477
25
+ 13 H1 47.0979 19.5736 55.4586 H 1 ESP 0.3182
26
+ 14 H2 47.0743 17.8639 55.9673 H 1 ESP 0.3182
27
+ 15 H3 44.9995 16.9600 53.2044 H 1 ESP 0.3182
28
+ 16 H4 45.8422 16.3280 54.6442 H 1 ESP 0.3182
29
+ 17 H5 46.3238 21.1913 54.3791 H 1 ESP 0.0436
30
+ 18 H6 43.9354 22.9741 49.3056 H 1 ESP 0.0776
31
+ 19 H7 44.9508 24.4070 51.0256 H 1 ESP 0.0642
32
+ 20 H8 45.8825 23.3776 53.0954 H 1 ESP 0.0695
33
+ @<TRIPOS>BOND
34
+ 1 1 4 ar
35
+ 2 1 3 ar
36
+ 3 1 2 1
37
+ 4 2 8 2
38
+ 5 2 5 1
39
+ 6 5 6 1
40
+ 7 6 9 ar
41
+ 8 6 7 ar
42
+ 9 7 12 ar
43
+ 10 7 8 1
44
+ 11 12 11 ar
45
+ 12 11 10 ar
46
+ 13 10 9 ar
47
+ 14 3 13 1
48
+ 15 3 14 1
49
+ 16 4 15 1
50
+ 17 4 16 1
51
+ 18 8 17 1
52
+ 19 10 18 1
53
+ 20 11 19 1
54
+ 21 12 20 1
55
+ @<TRIPOS>SUBSTRUCTURE
56
+ 1 ESP 1
57
+
1c5t/1c5t_ligand.sdf ADDED
@@ -0,0 +1,45 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1c5t_ligand
2
+ -I-interpret-
3
+
4
+ 19 20 0 0 0 0 0 0 0 0999 V2000
5
+ 46.0350 18.3120 54.2970 C 0 0 0 0 0
6
+ 45.6910 19.3400 53.4410 C 0 0 0 0 0
7
+ 46.7870 18.6030 55.3100 N 0 0 0 0 0
8
+ 45.5950 17.1170 54.0300 N 0 0 0 0 0
9
+ 44.8720 18.9810 51.8860 S 0 0 0 0 0
10
+ 44.7830 20.6750 51.4060 C 0 0 0 0 0
11
+ 45.3740 21.3960 52.4370 C 0 0 0 0 0
12
+ 45.8550 20.7030 53.5260 C 0 0 0 0 0
13
+ 44.2810 21.1930 50.3030 N 0 0 0 0 0
14
+ 44.3460 22.5100 50.1950 C 0 0 0 0 0
15
+ 44.9170 23.3330 51.1690 C 0 0 0 0 0
16
+ 45.4390 22.7660 52.3180 C 0 0 0 0 0
17
+ 47.1026 19.5625 55.4519 H 0 0 0 0 0
18
+ 45.8398 16.3357 54.6383 H 0 0 0 0 0
19
+ 45.0052 16.9615 53.2124 H 0 0 0 0 0
20
+ 46.3242 21.1917 54.3799 H 0 0 0 0 0
21
+ 43.9331 22.9767 49.3007 H 0 0 0 0 0
22
+ 44.9509 24.4129 51.0248 H 0 0 0 0 0
23
+ 45.8850 23.3809 53.0997 H 0 0 0 0 0
24
+ 1 4 1 0 0 0
25
+ 1 3 2 0 0 0
26
+ 1 2 1 0 0 0
27
+ 2 8 4 0 0 0
28
+ 2 5 4 0 0 0
29
+ 5 6 4 0 0 0
30
+ 6 9 4 0 0 0
31
+ 6 7 4 0 0 0
32
+ 7 12 4 0 0 0
33
+ 7 8 4 0 0 0
34
+ 12 11 4 0 0 0
35
+ 11 10 4 0 0 0
36
+ 10 9 4 0 0 0
37
+ 3 13 1 0 0 0
38
+ 4 14 1 0 0 0
39
+ 4 15 1 0 0 0
40
+ 8 16 1 0 0 0
41
+ 10 17 1 0 0 0
42
+ 11 18 1 0 0 0
43
+ 12 19 1 0 0 0
44
+ M END
45
+ $$$$
1c5t/1c5t_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1c5t/1c5t_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1d8e/1d8e_ligand.mol2 ADDED
@@ -0,0 +1,219 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Tue Oct 16 15:17:21 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1d8e_ligand
7
+ 102 101 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 101.9500 9.4430 30.1090 N.4 1 THR 0.2398
14
+ 2 CA 101.9350 10.9180 29.8870 C.3 1 THR 0.0910
15
+ 3 C 101.3550 11.6070 31.1120 C.2 1 THR 0.2293
16
+ 4 O 100.4600 11.0650 31.7720 O.2 1 THR -0.3906
17
+ 5 CB 101.0760 11.3100 28.6590 C.3 1 THR 0.1120
18
+ 6 OG1 100.3190 10.1720 28.2170 O.3 1 THR -0.3840
19
+ 7 CG2 101.9620 11.8380 27.5250 C.3 1 THR -0.0314
20
+ 8 N 101.8260 12.8240 31.3660 N.am 1 THR -0.2609
21
+ 9 CA 101.3990 13.6090 32.5190 C.3 1 THR 0.1311
22
+ 10 C 100.8570 14.9670 32.0930 C.2 1 THR 0.2039
23
+ 11 O 100.8430 15.2810 30.9010 O.2 1 THR -0.3944
24
+ 12 CB 102.6010 13.8120 33.4460 C.3 1 THR -0.0122
25
+ 13 CG 103.9050 14.1690 32.7100 C.3 1 THR -0.0440
26
+ 14 CD 105.0590 14.5130 33.6690 C.3 1 THR -0.0124
27
+ 15 CE 104.7920 15.8240 34.4400 C.3 1 THR -0.0354
28
+ 16 NZ 105.9020 16.2430 35.3540 N.4 1 THR 0.2185
29
+ 17 N 100.3580 15.7440 33.0540 N.am 1 THR -0.2629
30
+ 18 CA 99.8610 17.0900 32.7620 C.3 1 THR 0.1396
31
+ 19 C 100.8070 18.1140 33.3840 C.2 1 THR 0.2047
32
+ 20 O 100.6850 18.4420 34.5600 O.2 1 THR -0.3944
33
+ 21 CB 98.4650 17.3300 33.3180 C.3 1 THR 0.0311
34
+ 22 SG 98.1140 19.1060 33.2740 S.3 1 THR -0.1735
35
+ 23 N 101.6880 18.6840 32.5750 N.am 1 THR -0.2634
36
+ 24 CA 102.6800 19.6300 33.0750 C.3 1 THR 0.1332
37
+ 25 C 102.2120 20.9790 33.6250 C.2 1 THR 0.2042
38
+ 26 O 103.0460 21.8140 33.9910 O.2 1 THR -0.3944
39
+ 27 CB 103.7450 19.9170 32.0090 C.3 1 THR -0.0063
40
+ 28 CG1 104.3870 18.6110 31.5310 C.3 1 THR -0.0584
41
+ 29 CG2 103.1250 20.6970 30.8620 C.3 1 THR -0.0584
42
+ 30 N 100.9110 21.2180 33.7010 N.am 1 THR -0.2635
43
+ 31 CA 100.5070 22.5180 34.2020 C.3 1 THR 0.1335
44
+ 32 C 99.8360 22.5590 35.5680 C.2 1 THR 0.2036
45
+ 33 O 99.3900 23.6140 36.0100 O.2 1 THR -0.3944
46
+ 34 CB 99.7030 23.3000 33.1540 C.3 1 THR -0.0037
47
+ 35 CG1 98.4000 22.5720 32.8190 C.3 1 THR -0.0491
48
+ 36 CG2 100.5680 23.5080 31.9140 C.3 1 THR -0.0582
49
+ 37 CD1 97.4300 23.3970 32.0000 C.3 1 THR -0.0648
50
+ 38 N 99.8150 21.4270 36.2620 N.am 1 THR -0.2694
51
+ 39 CA 99.2220 21.3640 37.5880 C.3 1 THR 0.0951
52
+ 40 C 99.6110 20.0930 38.3130 C.2 1 THR 0.0601
53
+ 41 O 100.6190 19.4750 37.9210 O.co2 1 THR -0.5666
54
+ 42 CB 97.7050 21.4650 37.5160 C.3 1 THR -0.0089
55
+ 43 CG 97.0300 20.3480 36.7630 C.3 1 THR -0.0030
56
+ 44 SD 95.4610 19.9390 37.5480 S.3 1 THR -0.1639
57
+ 45 CE 96.0420 18.4160 38.5020 C.3 1 THR -0.0181
58
+ 46 OXT 98.9050 19.7320 39.2740 O.co2 1 THR -0.5666
59
+ 47 H1 102.5177 9.2302 30.9143 H 1 THR 0.2016
60
+ 48 H2 102.3334 8.9849 29.2971 H 1 THR 0.2016
61
+ 49 H3 101.0091 9.1172 30.2657 H 1 THR 0.2016
62
+ 50 H4 102.9673 11.2621 29.7262 H 1 THR 0.1125
63
+ 51 H5 100.3773 12.1058 28.9565 H 1 THR 0.0674
64
+ 52 H6 99.7935 10.4157 27.4641 H 1 THR 0.2102
65
+ 53 H7 101.3330 12.1100 26.6646 H 1 THR 0.0258
66
+ 54 H8 102.6768 11.0578 27.2245 H 1 THR 0.0258
67
+ 55 H9 102.5120 12.7252 27.8721 H 1 THR 0.0258
68
+ 56 H10 102.5005 13.2173 30.7412 H 1 THR 0.1884
69
+ 57 H11 100.6101 13.0612 33.0553 H 1 THR 0.0800
70
+ 58 H12 102.7650 12.8813 34.0088 H 1 THR 0.0312
71
+ 59 H13 102.3645 14.6270 34.1459 H 1 THR 0.0312
72
+ 60 H14 103.7160 15.0378 32.0624 H 1 THR 0.0269
73
+ 61 H15 104.2061 13.3099 32.0925 H 1 THR 0.0269
74
+ 62 H16 105.9851 14.6250 33.0861 H 1 THR 0.0317
75
+ 63 H17 105.1778 13.6926 34.3920 H 1 THR 0.0317
76
+ 64 H18 103.8824 15.6887 35.0435 H 1 THR 0.0813
77
+ 65 H19 104.6292 16.6272 33.7063 H 1 THR 0.0813
78
+ 66 H20 105.6501 17.1025 35.8165 H 1 THR 0.1994
79
+ 67 H21 106.7437 16.3843 34.8177 H 1 THR 0.1994
80
+ 68 H22 106.0593 15.5243 36.0430 H 1 THR 0.1994
81
+ 69 H23 100.3223 15.4011 33.9927 H 1 THR 0.1884
82
+ 70 H24 99.8364 17.2273 31.6709 H 1 THR 0.0808
83
+ 71 H25 98.4137 16.9690 34.3558 H 1 THR 0.0422
84
+ 72 H26 97.7261 16.7923 32.7058 H 1 THR 0.0422
85
+ 73 H27 98.7937 19.5956 33.8347 H 1 THR 0.1019
86
+ 74 H28 101.6727 18.4609 31.6003 H 1 THR 0.1883
87
+ 75 H29 103.1754 19.1167 33.9123 H 1 THR 0.0802
88
+ 76 H30 104.5322 20.5385 32.4608 H 1 THR 0.0343
89
+ 77 H31 105.1473 18.8340 30.7680 H 1 THR 0.0234
90
+ 78 H32 103.6137 17.9591 31.0985 H 1 THR 0.0234
91
+ 79 H33 104.8611 18.1021 32.3832 H 1 THR 0.0234
92
+ 80 H34 102.6771 21.6242 31.2490 H 1 THR 0.0234
93
+ 81 H35 102.3463 20.0862 30.3819 H 1 THR 0.0234
94
+ 82 H36 103.9027 20.9454 30.1248 H 1 THR 0.0234
95
+ 83 H37 100.2373 20.5324 33.4251 H 1 THR 0.1883
96
+ 84 H38 101.4477 23.0724 34.3349 H 1 THR 0.0803
97
+ 85 H39 99.4476 24.2858 33.5699 H 1 THR 0.0345
98
+ 86 H40 97.9070 22.2926 33.7618 H 1 THR 0.0267
99
+ 87 H41 98.6472 21.6630 32.2510 H 1 THR 0.0267
100
+ 88 H42 101.4927 24.0329 32.1958 H 1 THR 0.0235
101
+ 89 H43 100.0148 24.1095 31.1777 H 1 THR 0.0235
102
+ 90 H44 100.8201 22.5315 31.4747 H 1 THR 0.0235
103
+ 91 H45 96.5232 22.8068 31.8017 H 1 THR 0.0230
104
+ 92 H46 97.9011 23.6770 31.0462 H 1 THR 0.0230
105
+ 93 H47 97.1609 24.3065 32.5570 H 1 THR 0.0230
106
+ 94 H48 100.2151 20.6012 35.8646 H 1 THR 0.1875
107
+ 95 H49 99.5983 22.2197 38.1678 H 1 THR 0.0726
108
+ 96 H50 97.4487 22.4138 37.0220 H 1 THR 0.0313
109
+ 97 H51 97.3136 21.4694 38.5440 H 1 THR 0.0313
110
+ 98 H52 97.6809 19.4613 36.7653 H 1 THR 0.0378
111
+ 99 H53 96.8469 20.6658 35.7260 H 1 THR 0.0378
112
+ 100 H54 95.1996 17.9969 39.0718 H 1 THR 0.0340
113
+ 101 H55 96.8469 18.7023 39.1949 H 1 THR 0.0340
114
+ 102 H56 96.4178 17.6617 37.7950 H 1 THR 0.0340
115
+ @<TRIPOS>BOND
116
+ 1 1 2 1
117
+ 2 2 3 1
118
+ 3 2 5 1
119
+ 4 3 4 2
120
+ 5 3 8 am
121
+ 6 5 6 1
122
+ 7 5 7 1
123
+ 8 8 9 1
124
+ 9 9 10 1
125
+ 10 9 12 1
126
+ 11 10 11 2
127
+ 12 10 17 am
128
+ 13 12 13 1
129
+ 14 13 14 1
130
+ 15 14 15 1
131
+ 16 15 16 1
132
+ 17 17 18 1
133
+ 18 18 19 1
134
+ 19 18 21 1
135
+ 20 19 20 2
136
+ 21 19 23 am
137
+ 22 21 22 1
138
+ 23 23 24 1
139
+ 24 24 25 1
140
+ 25 24 27 1
141
+ 26 25 26 2
142
+ 27 25 30 am
143
+ 28 27 28 1
144
+ 29 27 29 1
145
+ 30 30 31 1
146
+ 31 31 32 1
147
+ 32 31 34 1
148
+ 33 32 33 2
149
+ 34 32 38 am
150
+ 35 34 35 1
151
+ 36 34 36 1
152
+ 37 35 37 1
153
+ 38 38 39 1
154
+ 39 39 40 1
155
+ 40 39 42 1
156
+ 41 40 41 ar
157
+ 42 40 46 ar
158
+ 43 42 43 1
159
+ 44 43 44 1
160
+ 45 44 45 1
161
+ 46 1 47 1
162
+ 47 1 48 1
163
+ 48 1 49 1
164
+ 49 2 50 1
165
+ 50 5 51 1
166
+ 51 6 52 1
167
+ 52 7 53 1
168
+ 53 7 54 1
169
+ 54 7 55 1
170
+ 55 8 56 1
171
+ 56 9 57 1
172
+ 57 12 58 1
173
+ 58 12 59 1
174
+ 59 13 60 1
175
+ 60 13 61 1
176
+ 61 14 62 1
177
+ 62 14 63 1
178
+ 63 15 64 1
179
+ 64 15 65 1
180
+ 65 16 66 1
181
+ 66 16 67 1
182
+ 67 16 68 1
183
+ 68 17 69 1
184
+ 69 18 70 1
185
+ 70 21 71 1
186
+ 71 21 72 1
187
+ 72 22 73 1
188
+ 73 23 74 1
189
+ 74 24 75 1
190
+ 75 27 76 1
191
+ 76 28 77 1
192
+ 77 28 78 1
193
+ 78 28 79 1
194
+ 79 29 80 1
195
+ 80 29 81 1
196
+ 81 29 82 1
197
+ 82 30 83 1
198
+ 83 31 84 1
199
+ 84 34 85 1
200
+ 85 35 86 1
201
+ 86 35 87 1
202
+ 87 36 88 1
203
+ 88 36 89 1
204
+ 89 36 90 1
205
+ 90 37 91 1
206
+ 91 37 92 1
207
+ 92 37 93 1
208
+ 93 38 94 1
209
+ 94 39 95 1
210
+ 95 42 96 1
211
+ 96 42 97 1
212
+ 97 43 98 1
213
+ 98 43 99 1
214
+ 99 45 100 1
215
+ 100 45 101 1
216
+ 101 45 102 1
217
+ @<TRIPOS>SUBSTRUCTURE
218
+ 1 THR 1
219
+
1d8e/1d8e_ligand.sdf ADDED
@@ -0,0 +1,211 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1d8e_ligand
2
+ -I-interpret-
3
+
4
+ 103102 0 0 0 0 0 0 0 0999 V2000
5
+ 101.9500 9.4430 30.1090 N 0 3 0 0 0
6
+ 101.9350 10.9180 29.8870 C 0 0 0 0 0
7
+ 101.3550 11.6070 31.1120 C 0 0 0 0 0
8
+ 100.4600 11.0650 31.7720 O 0 0 0 0 0
9
+ 101.0760 11.3100 28.6590 C 0 0 0 0 0
10
+ 100.3190 10.1720 28.2170 O 0 0 0 0 0
11
+ 101.9620 11.8380 27.5250 C 0 0 0 0 0
12
+ 101.8260 12.8240 31.3660 N 0 0 0 0 0
13
+ 101.3990 13.6090 32.5190 C 0 0 0 0 0
14
+ 100.8570 14.9670 32.0930 C 0 0 0 0 0
15
+ 100.8430 15.2810 30.9010 O 0 0 0 0 0
16
+ 102.6010 13.8120 33.4460 C 0 0 0 0 0
17
+ 103.9050 14.1690 32.7100 C 0 0 0 0 0
18
+ 105.0590 14.5130 33.6690 C 0 0 0 0 0
19
+ 104.7920 15.8240 34.4400 C 0 0 0 0 0
20
+ 105.9020 16.2430 35.3540 N 0 3 0 0 0
21
+ 100.3580 15.7440 33.0540 N 0 0 0 0 0
22
+ 99.8610 17.0900 32.7620 C 0 0 0 0 0
23
+ 100.8070 18.1140 33.3840 C 0 0 0 0 0
24
+ 100.6850 18.4420 34.5600 O 0 0 0 0 0
25
+ 98.4650 17.3300 33.3180 C 0 0 0 0 0
26
+ 98.1140 19.1060 33.2740 S 0 0 0 0 0
27
+ 101.6880 18.6840 32.5750 N 0 0 0 0 0
28
+ 102.6800 19.6300 33.0750 C 0 0 0 0 0
29
+ 102.2120 20.9790 33.6250 C 0 0 0 0 0
30
+ 103.0460 21.8140 33.9910 O 0 0 0 0 0
31
+ 103.7450 19.9170 32.0090 C 0 0 0 0 0
32
+ 104.3870 18.6110 31.5310 C 0 0 0 0 0
33
+ 103.1250 20.6970 30.8620 C 0 0 0 0 0
34
+ 100.9110 21.2180 33.7010 N 0 0 0 0 0
35
+ 100.5070 22.5180 34.2020 C 0 0 0 0 0
36
+ 99.8360 22.5590 35.5680 C 0 0 0 0 0
37
+ 99.3900 23.6140 36.0100 O 0 0 0 0 0
38
+ 99.7030 23.3000 33.1540 C 0 0 0 0 0
39
+ 98.4000 22.5720 32.8190 C 0 0 0 0 0
40
+ 100.5680 23.5080 31.9140 C 0 0 0 0 0
41
+ 97.4300 23.3970 32.0000 C 0 0 0 0 0
42
+ 99.8150 21.4270 36.2620 N 0 0 0 0 0
43
+ 99.2220 21.3640 37.5880 C 0 0 0 0 0
44
+ 99.6110 20.0930 38.3130 C 0 0 0 0 0
45
+ 100.6190 19.4750 37.9210 O 0 0 0 0 0
46
+ 97.7050 21.4650 37.5160 C 0 0 0 0 0
47
+ 97.0300 20.3480 36.7630 C 0 0 0 0 0
48
+ 95.4610 19.9390 37.5480 S 0 0 0 0 0
49
+ 96.0420 18.4160 38.5020 C 0 0 0 0 0
50
+ 98.9050 19.7320 39.2740 O 0 0 0 0 0
51
+ 102.5247 9.2289 30.9240 H 0 0 0 0 0
52
+ 100.9974 9.1145 30.2674 H 0 0 0 0 0
53
+ 102.3381 8.9806 29.2868 H 0 0 0 0 0
54
+ 102.9633 11.2318 29.7074 H 0 0 0 0 0
55
+ 100.3889 12.1052 28.9480 H 0 0 0 0 0
56
+ 99.7705 9.8543 28.9380 H 0 0 0 0 0
57
+ 102.6508 11.0546 27.2090 H 0 0 0 0 0
58
+ 101.3353 12.1337 26.6836 H 0 0 0 0 0
59
+ 102.5277 12.6999 27.8789 H 0 0 0 0 0
60
+ 102.5140 13.2252 30.7287 H 0 0 0 0 0
61
+ 100.6016 13.0719 33.0326 H 0 0 0 0 0
62
+ 102.7709 12.8696 33.9667 H 0 0 0 0 0
63
+ 102.3633 14.6461 34.1062 H 0 0 0 0 0
64
+ 103.7103 15.0474 32.0947 H 0 0 0 0 0
65
+ 104.2059 13.2998 32.1251 H 0 0 0 0 0
66
+ 105.9674 14.6406 33.0803 H 0 0 0 0 0
67
+ 105.1562 13.7036 34.3925 H 0 0 0 0 0
68
+ 103.9128 15.6554 35.0618 H 0 0 0 0 0
69
+ 104.6749 16.6131 33.6972 H 0 0 0 0 0
70
+ 105.6460 17.1127 35.8214 H 0 0 0 0 0
71
+ 106.0603 15.5150 36.0507 H 0 0 0 0 0
72
+ 106.7531 16.3856 34.8102 H 0 0 0 0 0
73
+ 100.3216 15.3942 34.0115 H 0 0 0 0 0
74
+ 99.8145 17.1912 31.6777 H 0 0 0 0 0
75
+ 98.4101 16.9687 34.3449 H 0 0 0 0 0
76
+ 97.7312 16.7942 32.7158 H 0 0 0 0 0
77
+ 96.8952 19.3276 33.7581 H 0 0 0 0 0
78
+ 101.6724 18.4565 31.5808 H 0 0 0 0 0
79
+ 103.0540 19.0906 33.9452 H 0 0 0 0 0
80
+ 104.5379 20.5278 32.4407 H 0 0 0 0 0
81
+ 104.8563 18.1077 32.3763 H 0 0 0 0 0
82
+ 103.6198 17.9660 31.1027 H 0 0 0 0 0
83
+ 105.1401 18.8333 30.7750 H 0 0 0 0 0
84
+ 102.3191 20.1113 30.4197 H 0 0 0 0 0
85
+ 102.7268 21.6392 31.2384 H 0 0 0 0 0
86
+ 103.8859 20.8981 30.1079 H 0 0 0 0 0
87
+ 100.2238 20.5187 33.4196 H 0 0 0 0 0
88
+ 101.4588 23.0172 34.3836 H 0 0 0 0 0
89
+ 99.4286 24.2758 33.5548 H 0 0 0 0 0
90
+ 97.9085 22.3358 33.7628 H 0 0 0 0 0
91
+ 98.6614 21.6955 32.2261 H 0 0 0 0 0
92
+ 101.4614 24.0701 32.1859 H 0 0 0 0 0
93
+ 100.8567 22.5388 31.5072 H 0 0 0 0 0
94
+ 100.0015 24.0631 31.1663 H 0 0 0 0 0
95
+ 97.1642 24.2979 32.5530 H 0 0 0 0 0
96
+ 97.8980 23.6738 31.0553 H 0 0 0 0 0
97
+ 96.5319 22.8111 31.8042 H 0 0 0 0 0
98
+ 100.2231 20.5847 35.8566 H 0 0 0 0 0
99
+ 99.6090 22.2151 38.1483 H 0 0 0 0 0
100
+ 97.4751 22.3882 36.9841 H 0 0 0 0 0
101
+ 97.3369 21.4222 38.5411 H 0 0 0 0 0
102
+ 97.6749 19.4692 36.7695 H 0 0 0 0 0
103
+ 96.8462 20.6662 35.7368 H 0 0 0 0 0
104
+ 96.4141 17.6695 37.8004 H 0 0 0 0 0
105
+ 96.8395 18.7010 39.1881 H 0 0 0 0 0
106
+ 95.2065 18.0016 39.0661 H 0 0 0 0 0
107
+ 98.1863 20.3570 39.3941 H 0 0 0 0 0
108
+ 1 2 1 0 0 0
109
+ 2 3 1 0 0 0
110
+ 2 5 1 0 0 0
111
+ 3 4 2 0 0 0
112
+ 3 8 1 0 0 0
113
+ 5 6 1 0 0 0
114
+ 5 7 1 0 0 0
115
+ 8 9 1 0 0 0
116
+ 9 10 1 0 0 0
117
+ 9 12 1 0 0 0
118
+ 10 11 2 0 0 0
119
+ 10 17 1 0 0 0
120
+ 12 13 1 0 0 0
121
+ 13 14 1 0 0 0
122
+ 14 15 1 0 0 0
123
+ 15 16 1 0 0 0
124
+ 17 18 1 0 0 0
125
+ 18 19 1 0 0 0
126
+ 18 21 1 0 0 0
127
+ 19 20 2 0 0 0
128
+ 19 23 1 0 0 0
129
+ 21 22 1 0 0 0
130
+ 23 24 1 0 0 0
131
+ 24 25 1 0 0 0
132
+ 24 27 1 0 0 0
133
+ 25 26 2 0 0 0
134
+ 25 30 1 0 0 0
135
+ 27 28 1 0 0 0
136
+ 27 29 1 0 0 0
137
+ 30 31 1 0 0 0
138
+ 31 32 1 0 0 0
139
+ 31 34 1 0 0 0
140
+ 32 33 2 0 0 0
141
+ 32 38 1 0 0 0
142
+ 34 35 1 0 0 0
143
+ 34 36 1 0 0 0
144
+ 35 37 1 0 0 0
145
+ 38 39 1 0 0 0
146
+ 39 40 1 0 0 0
147
+ 39 42 1 0 0 0
148
+ 40 41 2 0 0 0
149
+ 40 46 1 0 0 0
150
+ 42 43 1 0 0 0
151
+ 43 44 1 0 0 0
152
+ 44 45 1 0 0 0
153
+ 1 47 1 0 0 0
154
+ 1 48 1 0 0 0
155
+ 1 49 1 0 0 0
156
+ 2 50 1 0 0 0
157
+ 5 51 1 0 0 0
158
+ 6 52 1 0 0 0
159
+ 7 53 1 0 0 0
160
+ 7 54 1 0 0 0
161
+ 7 55 1 0 0 0
162
+ 8 56 1 0 0 0
163
+ 9 57 1 0 0 0
164
+ 12 58 1 0 0 0
165
+ 12 59 1 0 0 0
166
+ 13 60 1 0 0 0
167
+ 13 61 1 0 0 0
168
+ 14 62 1 0 0 0
169
+ 14 63 1 0 0 0
170
+ 15 64 1 0 0 0
171
+ 15 65 1 0 0 0
172
+ 16 66 1 0 0 0
173
+ 16 67 1 0 0 0
174
+ 16 68 1 0 0 0
175
+ 17 69 1 0 0 0
176
+ 18 70 1 0 0 0
177
+ 21 71 1 0 0 0
178
+ 21 72 1 0 0 0
179
+ 22 73 1 0 0 0
180
+ 23 74 1 0 0 0
181
+ 24 75 1 0 0 0
182
+ 27 76 1 0 0 0
183
+ 28 77 1 0 0 0
184
+ 28 78 1 0 0 0
185
+ 28 79 1 0 0 0
186
+ 29 80 1 0 0 0
187
+ 29 81 1 0 0 0
188
+ 29 82 1 0 0 0
189
+ 30 83 1 0 0 0
190
+ 31 84 1 0 0 0
191
+ 34 85 1 0 0 0
192
+ 35 86 1 0 0 0
193
+ 35 87 1 0 0 0
194
+ 36 88 1 0 0 0
195
+ 36 89 1 0 0 0
196
+ 36 90 1 0 0 0
197
+ 37 91 1 0 0 0
198
+ 37 92 1 0 0 0
199
+ 37 93 1 0 0 0
200
+ 38 94 1 0 0 0
201
+ 39 95 1 0 0 0
202
+ 42 96 1 0 0 0
203
+ 42 97 1 0 0 0
204
+ 43 98 1 0 0 0
205
+ 43 99 1 0 0 0
206
+ 45100 1 0 0 0
207
+ 45101 1 0 0 0
208
+ 45102 1 0 0 0
209
+ 46103 1 0 0 0
210
+ M END
211
+ $$$$
1d8e/1d8e_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1d8e/1d8e_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1g50/1g50_ligand.mol2 ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1g50_ligand
7
+ 44 47 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 104.0100 17.3780 24.9290 C.ar 1 EST -0.0749
14
+ 2 C2 102.8460 17.9870 25.5110 C.ar 1 EST -0.0468
15
+ 3 C3 101.5290 17.4880 25.1790 C.ar 1 EST 0.0739
16
+ 4 O3 100.3780 18.0690 25.7290 O.3 1 EST -0.3393
17
+ 5 C4 101.3860 16.3980 24.2750 C.ar 1 EST -0.0385
18
+ 6 C5 102.5170 15.7810 23.6850 C.ar 1 EST -0.0491
19
+ 7 C6 102.2810 14.6270 22.7180 C.3 1 EST -0.0236
20
+ 8 C7 103.5620 13.9870 22.0720 C.3 1 EST -0.0396
21
+ 9 C8 104.8120 14.0540 22.9540 C.3 1 EST -0.0259
22
+ 10 C9 105.1190 15.5650 23.3380 C.3 1 EST -0.0116
23
+ 11 C10 103.8780 16.2620 24.0080 C.ar 1 EST -0.0484
24
+ 12 C11 106.4090 15.5880 24.2050 C.3 1 EST -0.0421
25
+ 13 C12 107.6470 14.9140 23.5370 C.3 1 EST -0.0433
26
+ 14 C13 107.3650 13.4590 23.1300 C.3 1 EST -0.0028
27
+ 15 C14 106.0610 13.4280 22.2360 C.3 1 EST -0.0285
28
+ 16 C15 106.0620 11.9820 21.7250 C.3 1 EST -0.0469
29
+ 17 C16 107.5710 11.7490 21.3410 C.3 1 EST -0.0261
30
+ 18 C17 108.3520 12.8450 22.1120 C.3 1 EST 0.0609
31
+ 19 O17 109.5470 12.2750 22.6740 O.3 1 EST -0.3912
32
+ 20 C18 107.3140 12.5550 24.4260 C.3 1 EST -0.0569
33
+ 21 H1 104.9953 17.7544 25.1792 H 1 EST 0.0511
34
+ 22 H2 102.9543 18.8188 26.1976 H 1 EST 0.0468
35
+ 23 H3 100.4101 17.9977 26.6757 H 1 EST 0.2457
36
+ 24 H4 100.3942 16.0333 24.0335 H 1 EST 0.0462
37
+ 25 H5 101.6441 14.9986 21.9017 H 1 EST 0.0410
38
+ 26 H6 101.7501 13.8343 23.2654 H 1 EST 0.0410
39
+ 27 H7 103.7750 14.5164 21.1316 H 1 EST 0.0290
40
+ 28 H8 103.3481 12.9296 21.8572 H 1 EST 0.0290
41
+ 29 H9 104.6185 13.4855 23.8756 H 1 EST 0.0326
42
+ 30 H10 105.3321 16.1164 22.4104 H 1 EST 0.0429
43
+ 31 H11 106.1988 15.0628 25.1484 H 1 EST 0.0286
44
+ 32 H12 106.6617 16.6372 24.4178 H 1 EST 0.0286
45
+ 33 H13 108.4850 14.9267 24.2494 H 1 EST 0.0273
46
+ 34 H14 107.9207 15.4867 22.6386 H 1 EST 0.0273
47
+ 35 H15 106.2256 14.0705 21.3584 H 1 EST 0.0311
48
+ 36 H16 105.4082 11.8714 20.8473 H 1 EST 0.0269
49
+ 37 H17 105.7410 11.2835 22.5117 H 1 EST 0.0269
50
+ 38 H18 107.7162 11.8607 20.2564 H 1 EST 0.0290
51
+ 39 H19 107.8998 10.7470 21.6537 H 1 EST 0.0290
52
+ 40 H20 108.6582 13.6361 21.4117 H 1 EST 0.0599
53
+ 41 H21 110.0905 11.9296 21.9755 H 1 EST 0.2098
54
+ 42 H22 106.6113 12.9923 25.1506 H 1 EST 0.0236
55
+ 43 H23 108.3168 12.5005 24.8748 H 1 EST 0.0236
56
+ 44 H24 106.9783 11.5433 24.1544 H 1 EST 0.0236
57
+ @<TRIPOS>BOND
58
+ 1 1 2 ar
59
+ 2 1 11 ar
60
+ 3 2 3 ar
61
+ 4 3 4 1
62
+ 5 3 5 ar
63
+ 6 5 6 ar
64
+ 7 6 7 1
65
+ 8 6 11 ar
66
+ 9 7 8 1
67
+ 10 8 9 1
68
+ 11 9 10 1
69
+ 12 9 15 1
70
+ 13 10 11 1
71
+ 14 10 12 1
72
+ 15 12 13 1
73
+ 16 13 14 1
74
+ 17 14 15 1
75
+ 18 14 18 1
76
+ 19 14 20 1
77
+ 20 15 16 1
78
+ 21 16 17 1
79
+ 22 17 18 1
80
+ 23 18 19 1
81
+ 24 1 21 1
82
+ 25 2 22 1
83
+ 26 4 23 1
84
+ 27 5 24 1
85
+ 28 7 25 1
86
+ 29 7 26 1
87
+ 30 8 27 1
88
+ 31 8 28 1
89
+ 32 9 29 1
90
+ 33 10 30 1
91
+ 34 12 31 1
92
+ 35 12 32 1
93
+ 36 13 33 1
94
+ 37 13 34 1
95
+ 38 15 35 1
96
+ 39 16 36 1
97
+ 40 16 37 1
98
+ 41 17 38 1
99
+ 42 17 39 1
100
+ 43 18 40 1
101
+ 44 19 41 1
102
+ 45 20 42 1
103
+ 46 20 43 1
104
+ 47 20 44 1
105
+ @<TRIPOS>SUBSTRUCTURE
106
+ 1 EST 1
107
+
1g50/1g50_ligand.sdf ADDED
@@ -0,0 +1,97 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1g50_ligand
2
+ -I-interpret-
3
+
4
+ 44 47 0 0 0 0 0 0 0 0999 V2000
5
+ 104.0100 17.3780 24.9290 C 0 0 0 0 0
6
+ 102.8460 17.9870 25.5110 C 0 0 0 0 0
7
+ 101.5290 17.4880 25.1790 C 0 0 0 0 0
8
+ 100.3780 18.0690 25.7290 O 0 0 0 0 0
9
+ 101.3860 16.3980 24.2750 C 0 0 0 0 0
10
+ 102.5170 15.7810 23.6850 C 0 0 0 0 0
11
+ 102.2810 14.6270 22.7180 C 0 0 0 0 0
12
+ 103.5620 13.9870 22.0720 C 0 0 0 0 0
13
+ 104.8120 14.0540 22.9540 C 0 0 0 0 0
14
+ 105.1190 15.5650 23.3380 C 0 0 0 0 0
15
+ 103.8780 16.2620 24.0080 C 0 0 0 0 0
16
+ 106.4090 15.5880 24.2050 C 0 0 0 0 0
17
+ 107.6470 14.9140 23.5370 C 0 0 0 0 0
18
+ 107.3650 13.4590 23.1300 C 0 0 0 0 0
19
+ 106.0610 13.4280 22.2360 C 0 0 0 0 0
20
+ 106.0620 11.9820 21.7250 C 0 0 0 0 0
21
+ 107.5710 11.7490 21.3410 C 0 0 0 0 0
22
+ 108.3520 12.8450 22.1120 C 0 0 0 0 0
23
+ 109.5470 12.2750 22.6740 O 0 0 0 0 0
24
+ 107.3140 12.5550 24.4260 C 0 0 0 0 0
25
+ 105.0007 17.7565 25.1806 H 0 0 0 0 0
26
+ 102.9549 18.8234 26.2014 H 0 0 0 0 0
27
+ 99.6011 17.6119 25.3987 H 0 0 0 0 0
28
+ 100.3887 16.0313 24.0322 H 0 0 0 0 0
29
+ 101.6976 15.0365 21.8934 H 0 0 0 0 0
30
+ 101.8068 13.8362 23.2992 H 0 0 0 0 0
31
+ 103.7791 14.5499 21.1642 H 0 0 0 0 0
32
+ 103.3440 12.9324 21.9038 H 0 0 0 0 0
33
+ 104.6159 13.4743 23.8560 H 0 0 0 0 0
34
+ 105.3026 16.1597 22.4431 H 0 0 0 0 0
35
+ 106.1926 15.0284 25.1150 H 0 0 0 0 0
36
+ 106.6649 16.6347 24.3697 H 0 0 0 0 0
37
+ 108.4637 14.9125 24.2589 H 0 0 0 0 0
38
+ 107.8954 15.4764 22.6369 H 0 0 0 0 0
39
+ 106.0231 14.0879 21.3693 H 0 0 0 0 0
40
+ 105.3822 11.8276 20.8871 H 0 0 0 0 0
41
+ 105.6978 11.2700 22.4656 H 0 0 0 0 0
42
+ 107.7306 11.8190 20.2650 H 0 0 0 0 0
43
+ 107.9072 10.7475 21.6093 H 0 0 0 0 0
44
+ 108.7099 13.6556 21.4773 H 0 0 0 0 0
45
+ 110.0938 11.9212 21.9687 H 0 0 0 0 0
46
+ 108.2713 12.6108 24.9442 H 0 0 0 0 0
47
+ 106.5216 12.9107 25.0846 H 0 0 0 0 0
48
+ 107.1141 11.5225 24.1396 H 0 0 0 0 0
49
+ 1 2 4 0 0 0
50
+ 1 11 4 0 0 0
51
+ 2 3 4 0 0 0
52
+ 3 4 1 0 0 0
53
+ 3 5 4 0 0 0
54
+ 5 6 4 0 0 0
55
+ 6 7 1 0 0 0
56
+ 6 11 4 0 0 0
57
+ 7 8 1 0 0 0
58
+ 8 9 1 0 0 0
59
+ 9 10 1 0 0 0
60
+ 9 15 1 0 0 0
61
+ 10 11 1 0 0 0
62
+ 10 12 1 0 0 0
63
+ 12 13 1 0 0 0
64
+ 13 14 1 0 0 0
65
+ 14 15 1 0 0 0
66
+ 14 18 1 0 0 0
67
+ 14 20 1 0 0 0
68
+ 15 16 1 0 0 0
69
+ 16 17 1 0 0 0
70
+ 17 18 1 0 0 0
71
+ 18 19 1 0 0 0
72
+ 1 21 1 0 0 0
73
+ 2 22 1 0 0 0
74
+ 4 23 1 0 0 0
75
+ 5 24 1 0 0 0
76
+ 7 25 1 0 0 0
77
+ 7 26 1 0 0 0
78
+ 8 27 1 0 0 0
79
+ 8 28 1 0 0 0
80
+ 9 29 1 0 0 0
81
+ 10 30 1 0 0 0
82
+ 12 31 1 0 0 0
83
+ 12 32 1 0 0 0
84
+ 13 33 1 0 0 0
85
+ 13 34 1 0 0 0
86
+ 15 35 1 0 0 0
87
+ 16 36 1 0 0 0
88
+ 16 37 1 0 0 0
89
+ 17 38 1 0 0 0
90
+ 17 39 1 0 0 0
91
+ 18 40 1 0 0 0
92
+ 19 41 1 0 0 0
93
+ 20 42 1 0 0 0
94
+ 20 43 1 0 0 0
95
+ 20 44 1 0 0 0
96
+ M END
97
+ $$$$
1g50/1g50_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1g50/1g50_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ii5/1ii5_ligand.mol2 ADDED
@@ -0,0 +1,51 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1ii5_ligand
7
+ 18 17 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 88.2610 -7.6600 -9.9900 N.4 1 GLU 0.2328
14
+ 2 CA 87.7440 -7.2760 -11.3340 C.3 1 GLU 0.0298
15
+ 3 C 88.4740 -6.0300 -11.8110 C.2 1 GLU 0.0845
16
+ 4 O 88.9690 -5.2920 -10.9430 O.co2 1 GLU -0.5643
17
+ 5 CB 86.2340 -7.0120 -11.2670 C.3 1 GLU 0.0139
18
+ 6 CG 85.4370 -8.1940 -10.7460 C.3 1 GLU 0.0069
19
+ 7 CD 83.9370 -7.9440 -10.7070 C.2 1 GLU 0.0351
20
+ 8 OE1 83.4250 -7.1400 -11.5200 O.co2 1 GLU -0.5690
21
+ 9 OE2 83.2600 -8.5670 -9.8620 O.co2 1 GLU -0.5690
22
+ 10 OXT 88.5430 -5.8010 -13.0330 O.co2 1 GLU -0.5643
23
+ 11 H1 87.7805 -8.4858 -9.6686 H 1 GLU 0.2010
24
+ 12 H2 88.1029 -6.9052 -9.3409 H 1 GLU 0.2010
25
+ 13 H3 89.2492 -7.8489 -10.0515 H 1 GLU 0.2010
26
+ 14 H4 87.9318 -8.0974 -12.0411 H 1 GLU 0.1025
27
+ 15 H5 85.8772 -6.7701 -12.2790 H 1 GLU 0.0356
28
+ 16 H6 86.0595 -6.1536 -10.6017 H 1 GLU 0.0356
29
+ 17 H7 85.7787 -8.4218 -9.7255 H 1 GLU 0.0433
30
+ 18 H8 85.6291 -9.0584 -11.3986 H 1 GLU 0.0433
31
+ @<TRIPOS>BOND
32
+ 1 2 1 1
33
+ 2 2 5 1
34
+ 3 2 3 1
35
+ 4 3 4 ar
36
+ 5 3 10 ar
37
+ 6 5 6 1
38
+ 7 6 7 1
39
+ 8 7 9 ar
40
+ 9 7 8 ar
41
+ 10 1 11 1
42
+ 11 1 12 1
43
+ 12 1 13 1
44
+ 13 2 14 1
45
+ 14 5 15 1
46
+ 15 5 16 1
47
+ 16 6 17 1
48
+ 17 6 18 1
49
+ @<TRIPOS>SUBSTRUCTURE
50
+ 1 GLU 1
51
+
1ii5/1ii5_ligand.sdf ADDED
@@ -0,0 +1,45 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1ii5_ligand
2
+ -I-interpret-
3
+
4
+ 20 19 0 0 0 0 0 0 0 0999 V2000
5
+ 88.2610 -7.6600 -9.9900 N 0 3 0 0 0
6
+ 87.7440 -7.2760 -11.3340 C 0 0 0 0 0
7
+ 88.4740 -6.0300 -11.8110 C 0 0 0 0 0
8
+ 88.9690 -5.2920 -10.9430 O 0 0 0 0 0
9
+ 86.2340 -7.0120 -11.2670 C 0 0 0 0 0
10
+ 85.4370 -8.1940 -10.7460 C 0 0 0 0 0
11
+ 83.9370 -7.9440 -10.7070 C 0 0 0 0 0
12
+ 83.4250 -7.1400 -11.5200 O 0 0 0 0 0
13
+ 83.2600 -8.5670 -9.8620 O 0 0 0 0 0
14
+ 88.5430 -5.8010 -13.0330 O 0 0 0 0 0
15
+ 87.7741 -8.4956 -9.6658 H 0 0 0 0 0
16
+ 89.2610 -7.8508 -10.0535 H 0 0 0 0 0
17
+ 88.1005 -6.8955 -9.3341 H 0 0 0 0 0
18
+ 87.9187 -8.0913 -12.0361 H 0 0 0 0 0
19
+ 85.8914 -6.8065 -12.2812 H 0 0 0 0 0
20
+ 86.0763 -6.1811 -10.5794 H 0 0 0 0 0
21
+ 85.7641 -8.3850 -9.7239 H 0 0 0 0 0
22
+ 85.6123 -9.0310 -11.4219 H 0 0 0 0 0
23
+ 84.1125 -6.7703 -12.0787 H 0 0 0 0 0
24
+ 88.0937 -6.4997 -13.5142 H 0 0 0 0 0
25
+ 2 1 1 0 0 0
26
+ 2 5 1 0 0 0
27
+ 2 3 1 0 0 0
28
+ 3 4 2 0 0 0
29
+ 3 10 1 0 0 0
30
+ 5 6 1 0 0 0
31
+ 6 7 1 0 0 0
32
+ 7 9 2 0 0 0
33
+ 7 8 1 0 0 0
34
+ 1 11 1 0 0 0
35
+ 1 12 1 0 0 0
36
+ 1 13 1 0 0 0
37
+ 2 14 1 0 0 0
38
+ 5 15 1 0 0 0
39
+ 5 16 1 0 0 0
40
+ 6 17 1 0 0 0
41
+ 6 18 1 0 0 0
42
+ 8 19 1 0 0 0
43
+ 10 20 1 0 0 0
44
+ M END
45
+ $$$$
1ii5/1ii5_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ii5/1ii5_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1jje/1jje_ligand.mol2 ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1jje_ligand
7
+ 41 43 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 H1 56.3361 25.0168 32.8373 H 1 BYS 0.0511
14
+ 2 H2 57.6339 22.9473 32.9256 H 1 BYS 0.0448
15
+ 3 H3 59.1748 23.8585 32.7775 H 1 BYS 0.0448
16
+ 4 H4 60.0305 24.3824 30.6363 H 1 BYS 0.0557
17
+ 5 H5 59.8540 24.3730 28.1655 H 1 BYS 0.0599
18
+ 6 H6 57.7404 23.5905 27.0786 H 1 BYS 0.0559
19
+ 7 H7 55.7651 23.1015 28.4882 H 1 BYS 0.0599
20
+ 8 H8 55.9727 23.0578 30.9594 H 1 BYS 0.0557
21
+ 9 C1 57.4160 25.1030 33.0280 C.3 1 BYS 0.0372
22
+ 10 C2 57.9150 26.3470 32.3210 C.2 1 BYS 0.0419
23
+ 11 O3 57.0850 27.1160 31.7890 O.co2 1 BYS -0.5684
24
+ 12 O4 59.1230 26.6600 32.2440 O.co2 1 BYS -0.5684
25
+ 13 C5 58.1130 23.8370 32.4910 C.3 1 BYS -0.0028
26
+ 14 C6 58.0040 23.7750 30.9750 C.ar 1 BYS -0.0410
27
+ 15 C7 59.0930 24.1020 30.1700 C.ar 1 BYS -0.0602
28
+ 16 C8 59.0050 24.0770 28.7710 C.ar 1 BYS -0.0686
29
+ 17 C9 57.8070 23.6650 28.1580 C.ar 1 BYS -0.0687
30
+ 18 C10 56.7110 23.3550 28.9530 C.ar 1 BYS -0.0686
31
+ 19 C11 56.8170 23.3670 30.3540 C.ar 1 BYS -0.0602
32
+ 20 C12 57.6370 25.1710 34.5470 C.3 1 BYS 0.0358
33
+ 21 C13 57.5140 26.5790 35.0580 C.2 1 BYS 0.0417
34
+ 22 O14 56.6730 27.3870 34.6000 O.co2 1 BYS -0.5684
35
+ 23 O15 58.2960 26.9840 35.9560 O.co2 1 BYS -0.5684
36
+ 24 C16 56.6260 24.2210 35.2430 C.3 1 BYS -0.0103
37
+ 25 C17 57.0770 24.1100 36.6850 C.ar 1 BYS -0.0606
38
+ 26 C18 56.4830 24.8980 37.7000 C.ar 1 BYS -0.0396
39
+ 27 C19 56.9680 24.6860 38.9890 C.ar 1 BYS 0.1170
40
+ 28 O20 56.6450 25.3320 40.1140 O.3 1 BYS -0.2927
41
+ 29 C21 57.4370 24.7990 41.1870 C.3 1 BYS 0.1854
42
+ 30 O22 58.2800 23.8030 40.5730 O.3 1 BYS -0.2956
43
+ 31 C23 57.9960 23.7970 39.2640 C.ar 1 BYS 0.1160
44
+ 32 C24 58.6040 23.0440 38.2630 C.ar 1 BYS -0.0478
45
+ 33 C25 58.0950 23.2020 36.9550 C.ar 1 BYS -0.0800
46
+ 34 H9 58.6553 24.8182 34.7675 H 1 BYS 0.0508
47
+ 35 H10 56.6385 23.2318 34.7621 H 1 BYS 0.0425
48
+ 36 H11 55.6105 24.6408 35.1920 H 1 BYS 0.0425
49
+ 37 H12 55.7019 25.6192 37.4883 H 1 BYS 0.0450
50
+ 38 H13 56.7927 24.3411 41.9520 H 1 BYS 0.0970
51
+ 39 H14 58.0468 25.5906 41.6470 H 1 BYS 0.0970
52
+ 40 H15 59.4262 22.3707 38.4767 H 1 BYS 0.0493
53
+ 41 H16 58.5048 22.6054 36.1480 H 1 BYS 0.0436
54
+ @<TRIPOS>BOND
55
+ 1 9 1 1
56
+ 2 13 2 1
57
+ 3 13 3 1
58
+ 4 15 4 1
59
+ 5 16 5 1
60
+ 6 17 6 1
61
+ 7 9 20 1
62
+ 8 13 9 1
63
+ 9 9 10 1
64
+ 10 10 12 ar
65
+ 11 10 11 ar
66
+ 12 14 13 1
67
+ 13 14 19 ar
68
+ 14 15 14 ar
69
+ 15 16 15 ar
70
+ 16 16 17 ar
71
+ 17 17 18 ar
72
+ 18 18 19 ar
73
+ 19 20 24 1
74
+ 20 20 21 1
75
+ 21 21 23 ar
76
+ 22 21 22 ar
77
+ 23 24 25 1
78
+ 24 25 33 ar
79
+ 25 25 26 ar
80
+ 26 26 27 ar
81
+ 27 27 31 ar
82
+ 28 27 28 1
83
+ 29 28 29 1
84
+ 30 29 30 1
85
+ 31 30 31 1
86
+ 32 31 32 ar
87
+ 33 32 33 ar
88
+ 34 18 7 1
89
+ 35 19 8 1
90
+ 36 20 34 1
91
+ 37 24 35 1
92
+ 38 24 36 1
93
+ 39 26 37 1
94
+ 40 29 38 1
95
+ 41 29 39 1
96
+ 42 32 40 1
97
+ 43 33 41 1
98
+ @<TRIPOS>SUBSTRUCTURE
99
+ 1 BYS 1
100
+
1jje/1jje_ligand.sdf ADDED
@@ -0,0 +1,94 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1jje_ligand
2
+ -I-interpret-
3
+
4
+ 43 45 0 0 0 0 0 0 0 0999 V2000
5
+ 57.4160 25.1030 33.0280 C 0 0 0 0 0
6
+ 57.9150 26.3470 32.3210 C 0 0 0 0 0
7
+ 57.0850 27.1160 31.7890 O 0 0 0 0 0
8
+ 59.1230 26.6600 32.2440 O 0 0 0 0 0
9
+ 58.1130 23.8370 32.4910 C 0 0 0 0 0
10
+ 58.0040 23.7750 30.9750 C 0 0 0 0 0
11
+ 59.0930 24.1020 30.1700 C 0 0 0 0 0
12
+ 59.0050 24.0770 28.7710 C 0 0 0 0 0
13
+ 57.8070 23.6650 28.1580 C 0 0 0 0 0
14
+ 56.7110 23.3550 28.9530 C 0 0 0 0 0
15
+ 56.8170 23.3670 30.3540 C 0 0 0 0 0
16
+ 57.6370 25.1710 34.5470 C 0 0 0 0 0
17
+ 57.5140 26.5790 35.0580 C 0 0 0 0 0
18
+ 56.6730 27.3870 34.6000 O 0 0 0 0 0
19
+ 58.2960 26.9840 35.9560 O 0 0 0 0 0
20
+ 56.6260 24.2210 35.2430 C 0 0 0 0 0
21
+ 57.0770 24.1100 36.6850 C 0 0 0 0 0
22
+ 56.4830 24.8980 37.7000 C 0 0 0 0 0
23
+ 56.9680 24.6860 38.9890 C 0 0 0 0 0
24
+ 56.6450 25.3320 40.1140 O 0 0 0 0 0
25
+ 57.4370 24.7990 41.1870 C 0 0 0 0 0
26
+ 58.2800 23.8030 40.5730 O 0 0 0 0 0
27
+ 57.9960 23.7970 39.2640 C 0 0 0 0 0
28
+ 58.6040 23.0440 38.2630 C 0 0 0 0 0
29
+ 58.0950 23.2020 36.9550 C 0 0 0 0 0
30
+ 56.3459 25.0521 32.8270 H 0 0 0 0 0
31
+ 56.1998 26.7672 31.9164 H 0 0 0 0 0
32
+ 57.6307 22.9577 32.9181 H 0 0 0 0 0
33
+ 59.1662 23.8656 32.7706 H 0 0 0 0 0
34
+ 60.0357 24.3839 30.6389 H 0 0 0 0 0
35
+ 59.8587 24.3747 28.1622 H 0 0 0 0 0
36
+ 57.7400 23.5901 27.0726 H 0 0 0 0 0
37
+ 55.7598 23.1001 28.4857 H 0 0 0 0 0
38
+ 55.9680 23.0561 30.9628 H 0 0 0 0 0
39
+ 58.6515 24.8465 34.7786 H 0 0 0 0 0
40
+ 58.8828 26.2693 36.2139 H 0 0 0 0 0
41
+ 56.6073 23.2440 34.7601 H 0 0 0 0 0
42
+ 55.6102 24.6107 35.1772 H 0 0 0 0 0
43
+ 55.6976 25.6232 37.4871 H 0 0 0 0 0
44
+ 56.8148 24.3712 41.9731 H 0 0 0 0 0
45
+ 58.0231 25.5751 41.6793 H 0 0 0 0 0
46
+ 59.4308 22.3670 38.4779 H 0 0 0 0 0
47
+ 58.5071 22.6021 36.1436 H 0 0 0 0 0
48
+ 1 12 1 0 0 0
49
+ 5 1 1 0 0 0
50
+ 1 2 1 0 0 0
51
+ 2 4 2 0 0 0
52
+ 2 3 1 0 0 0
53
+ 6 5 1 0 0 0
54
+ 6 11 4 0 0 0
55
+ 7 6 4 0 0 0
56
+ 8 7 4 0 0 0
57
+ 8 9 4 0 0 0
58
+ 9 10 4 0 0 0
59
+ 10 11 4 0 0 0
60
+ 12 16 1 0 0 0
61
+ 12 13 1 0 0 0
62
+ 13 15 1 0 0 0
63
+ 13 14 2 0 0 0
64
+ 16 17 1 0 0 0
65
+ 17 25 4 0 0 0
66
+ 17 18 4 0 0 0
67
+ 18 19 4 0 0 0
68
+ 19 23 4 0 0 0
69
+ 19 20 1 0 0 0
70
+ 20 21 1 0 0 0
71
+ 21 22 1 0 0 0
72
+ 22 23 1 0 0 0
73
+ 23 24 4 0 0 0
74
+ 24 25 4 0 0 0
75
+ 1 26 1 0 0 0
76
+ 3 27 1 0 0 0
77
+ 5 28 1 0 0 0
78
+ 5 29 1 0 0 0
79
+ 7 30 1 0 0 0
80
+ 8 31 1 0 0 0
81
+ 9 32 1 0 0 0
82
+ 10 33 1 0 0 0
83
+ 11 34 1 0 0 0
84
+ 12 35 1 0 0 0
85
+ 15 36 1 0 0 0
86
+ 16 37 1 0 0 0
87
+ 16 38 1 0 0 0
88
+ 18 39 1 0 0 0
89
+ 21 40 1 0 0 0
90
+ 21 41 1 0 0 0
91
+ 24 42 1 0 0 0
92
+ 25 43 1 0 0 0
93
+ M END
94
+ $$$$
1jje/1jje_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1jje/1jje_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1lt6/1lt6_ligand.mol2 ADDED
@@ -0,0 +1,89 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1lt6_ligand
7
+ 36 37 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 11.1940 23.2410 -4.1540 C.3 1 GAA 0.2096
14
+ 2 C2 10.0240 24.0030 -3.4650 C.3 1 GAA 0.1385
15
+ 3 C3 10.0330 23.8170 -1.9450 C.3 1 GAA 0.1145
16
+ 4 C4 10.1110 22.3190 -1.5860 C.3 1 GAA 0.1119
17
+ 5 C5 11.3440 21.7020 -2.2930 C.3 1 GAA 0.1134
18
+ 6 C6 11.4570 20.2600 -1.9690 C.3 1 GAA 0.0730
19
+ 7 C7 13.5350 23.5560 -4.4850 C.ar 1 GAA 0.1022
20
+ 8 C8 14.2390 22.5180 -3.9040 C.ar 1 GAA 0.0095
21
+ 9 C9 15.4070 22.0830 -4.5400 C.ar 1 GAA 0.1910
22
+ 10 C10 15.7980 22.7370 -5.7470 C.ar 1 GAA -0.0300
23
+ 11 C11 15.0490 23.7920 -6.2940 C.ar 1 GAA -0.0624
24
+ 12 C12 13.8850 24.2080 -5.6490 C.ar 1 GAA -0.0276
25
+ 13 N1 16.1910 20.9800 -3.9890 N.2 1 GAA 0.3122
26
+ 14 O1 12.3550 23.9760 -3.8220 O.3 1 GAA -0.2838
27
+ 15 O2 10.0340 25.4040 -3.6830 O.3 1 GAA -0.3837
28
+ 16 O3 8.8350 24.3640 -1.5150 O.3 1 GAA -0.3864
29
+ 17 O4 8.9200 21.6210 -1.9280 O.3 1 GAA -0.3865
30
+ 18 O5 11.2540 21.8450 -3.7610 O.3 1 GAA -0.3369
31
+ 19 O6 12.6120 19.7720 -2.6080 O.3 1 GAA -0.3924
32
+ 20 O7 17.2260 20.5600 -4.5470 O.2 1 GAA 0.1781
33
+ 21 O8 15.8550 20.4080 -2.9320 O.2 1 GAA 0.1781
34
+ 22 H1 11.0524 23.2713 -5.2444 H 1 GAA 0.0993
35
+ 23 H2 9.0859 23.5943 -3.8685 H 1 GAA 0.0675
36
+ 24 H3 10.8847 24.3472 -1.4938 H 1 GAA 0.0648
37
+ 25 H4 10.2519 22.2314 -0.4986 H 1 GAA 0.0647
38
+ 26 H5 12.2461 22.2224 -1.9391 H 1 GAA 0.0647
39
+ 27 H6 10.5699 19.7222 -2.3348 H 1 GAA 0.0584
40
+ 28 H7 11.5446 20.1253 -0.8808 H 1 GAA 0.0584
41
+ 29 H8 13.8972 22.0557 -2.9850 H 1 GAA 0.0614
42
+ 30 H9 16.6979 22.4105 -6.2556 H 1 GAA 0.0598
43
+ 31 H10 15.3725 24.2774 -7.2077 H 1 GAA 0.0604
44
+ 32 H11 13.2782 25.0132 -6.0472 H 1 GAA 0.0586
45
+ 33 H12 10.8429 25.7702 -3.3452 H 1 GAA 0.2101
46
+ 34 H13 8.8020 25.2818 -1.7579 H 1 GAA 0.2100
47
+ 35 H14 8.1864 21.9995 -1.4579 H 1 GAA 0.2100
48
+ 36 H15 12.5300 19.8965 -3.5462 H 1 GAA 0.2095
49
+ @<TRIPOS>BOND
50
+ 1 1 18 1
51
+ 2 1 14 1
52
+ 3 1 2 1
53
+ 4 2 15 1
54
+ 5 2 3 1
55
+ 6 3 16 1
56
+ 7 3 4 1
57
+ 8 4 17 1
58
+ 9 4 5 1
59
+ 10 5 18 1
60
+ 11 5 6 1
61
+ 12 6 19 1
62
+ 13 14 7 1
63
+ 14 7 12 ar
64
+ 15 7 8 ar
65
+ 16 8 9 ar
66
+ 17 9 13 1
67
+ 18 9 10 ar
68
+ 19 10 11 ar
69
+ 20 11 12 ar
70
+ 21 13 21 2
71
+ 22 13 20 2
72
+ 23 1 22 1
73
+ 24 2 23 1
74
+ 25 3 24 1
75
+ 26 4 25 1
76
+ 27 5 26 1
77
+ 28 6 27 1
78
+ 29 6 28 1
79
+ 30 8 29 1
80
+ 31 10 30 1
81
+ 32 11 31 1
82
+ 33 12 32 1
83
+ 34 15 33 1
84
+ 35 16 34 1
85
+ 36 17 35 1
86
+ 37 19 36 1
87
+ @<TRIPOS>SUBSTRUCTURE
88
+ 1 GAA 1
89
+
1lt6/1lt6_ligand.sdf ADDED
@@ -0,0 +1,79 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1lt6_ligand
2
+ -I-interpret-
3
+
4
+ 36 37 0 0 0 0 0 0 0 0999 V2000
5
+ 11.1940 23.2410 -4.1540 C 0 0 0 0 0
6
+ 10.0240 24.0030 -3.4650 C 0 0 0 0 0
7
+ 10.0330 23.8170 -1.9450 C 0 0 0 0 0
8
+ 10.1110 22.3190 -1.5860 C 0 0 0 0 0
9
+ 11.3440 21.7020 -2.2930 C 0 0 0 0 0
10
+ 11.4570 20.2600 -1.9690 C 0 0 0 0 0
11
+ 13.5350 23.5560 -4.4850 C 0 0 0 0 0
12
+ 14.2390 22.5180 -3.9040 C 0 0 0 0 0
13
+ 15.4070 22.0830 -4.5400 C 0 0 0 0 0
14
+ 15.7980 22.7370 -5.7470 C 0 0 0 0 0
15
+ 15.0490 23.7920 -6.2940 C 0 0 0 0 0
16
+ 13.8850 24.2080 -5.6490 C 0 0 0 0 0
17
+ 16.1910 20.9800 -3.9890 N 0 0 0 0 0
18
+ 12.3550 23.9760 -3.8220 O 0 0 0 0 0
19
+ 10.0340 25.4040 -3.6830 O 0 0 0 0 0
20
+ 8.8350 24.3640 -1.5150 O 0 0 0 0 0
21
+ 8.9200 21.6210 -1.9280 O 0 0 0 0 0
22
+ 11.2540 21.8450 -3.7610 O 0 0 0 0 0
23
+ 12.6120 19.7720 -2.6080 O 0 0 0 0 0
24
+ 17.2260 20.5600 -4.5470 O 0 0 0 0 0
25
+ 15.8550 20.4080 -2.9320 O 0 0 0 0 0
26
+ 11.0672 23.1867 -5.2352 H 0 0 0 0 0
27
+ 9.1377 23.5656 -3.9245 H 0 0 0 0 0
28
+ 10.8925 24.2938 -1.4739 H 0 0 0 0 0
29
+ 10.2182 22.2234 -0.5055 H 0 0 0 0 0
30
+ 12.2219 22.2395 -1.9346 H 0 0 0 0 0
31
+ 10.5743 19.7215 -2.3139 H 0 0 0 0 0
32
+ 11.5282 20.1160 -0.8909 H 0 0 0 0 0
33
+ 13.8953 22.0532 -2.9799 H 0 0 0 0 0
34
+ 16.7028 22.4087 -6.2584 H 0 0 0 0 0
35
+ 15.3743 24.2801 -7.2127 H 0 0 0 0 0
36
+ 13.2748 25.0176 -6.0494 H 0 0 0 0 0
37
+ 10.0289 25.5799 -4.6267 H 0 0 0 0 0
38
+ 8.8076 25.2948 -1.7482 H 0 0 0 0 0
39
+ 8.1740 22.0233 -1.4772 H 0 0 0 0 0
40
+ 12.7118 18.8368 -2.4156 H 0 0 0 0 0
41
+ 1 18 1 0 0 0
42
+ 1 14 1 0 0 0
43
+ 1 2 1 0 0 0
44
+ 2 15 1 0 0 0
45
+ 2 3 1 0 0 0
46
+ 3 16 1 0 0 0
47
+ 3 4 1 0 0 0
48
+ 4 17 1 0 0 0
49
+ 4 5 1 0 0 0
50
+ 5 18 1 0 0 0
51
+ 5 6 1 0 0 0
52
+ 6 19 1 0 0 0
53
+ 14 7 1 0 0 0
54
+ 7 12 4 0 0 0
55
+ 7 8 4 0 0 0
56
+ 8 9 4 0 0 0
57
+ 9 13 1 0 0 0
58
+ 9 10 4 0 0 0
59
+ 10 11 4 0 0 0
60
+ 11 12 4 0 0 0
61
+ 13 21 2 0 0 0
62
+ 13 20 2 0 0 0
63
+ 1 22 1 0 0 0
64
+ 2 23 1 0 0 0
65
+ 3 24 1 0 0 0
66
+ 4 25 1 0 0 0
67
+ 5 26 1 0 0 0
68
+ 6 27 1 0 0 0
69
+ 6 28 1 0 0 0
70
+ 8 29 1 0 0 0
71
+ 10 30 1 0 0 0
72
+ 11 31 1 0 0 0
73
+ 12 32 1 0 0 0
74
+ 15 33 1 0 0 0
75
+ 16 34 1 0 0 0
76
+ 17 35 1 0 0 0
77
+ 19 36 1 0 0 0
78
+ M END
79
+ $$$$
1lt6/1lt6_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1lt6/1lt6_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1pwy/1pwy_ligand.mol2 ADDED
@@ -0,0 +1,71 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1pwy_ligand
7
+ 27 28 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C3 -19.3880 88.0670 3.3680 C.3 1 AC2 0.0677
14
+ 2 O3 -19.8230 88.8400 2.2120 O.3 1 AC2 -0.3927
15
+ 3 C2 -17.8650 88.0310 3.4480 C.3 1 AC2 0.0739
16
+ 4 O1 -17.3560 86.6730 3.1910 O.3 1 AC2 -0.3477
17
+ 5 C1 -17.8960 86.1300 1.9670 C.3 1 AC2 0.1595
18
+ 6 N9 -17.6500 87.0430 0.8570 N.pl3 1 AC2 -0.2153
19
+ 7 C8 -18.5630 87.7630 0.1170 C.2 1 AC2 0.0954
20
+ 8 N7 -18.0080 88.5060 -0.8110 N.2 1 AC2 -0.3235
21
+ 9 C5 -16.6450 88.2510 -0.6650 C.2 1 AC2 0.0926
22
+ 10 C6 -15.5280 88.7670 -1.3780 C.2 1 AC2 0.2135
23
+ 11 O6 -15.5220 89.5730 -2.3110 O.2 1 AC2 -0.4091
24
+ 12 N1 -14.3240 88.2410 -0.9030 N.am 1 AC2 -0.1839
25
+ 13 C2 -14.2140 87.3420 0.1270 C.2 1 AC2 0.2340
26
+ 14 N2 -12.9920 86.9540 0.4440 N.pl3 1 AC2 -0.2807
27
+ 15 N3 -15.2400 86.8600 0.7990 N.2 1 AC2 -0.2765
28
+ 16 C4 -16.4140 87.3540 0.3550 C.2 1 AC2 0.1155
29
+ 17 H1 -19.7697 87.0391 3.2799 H 1 AC2 0.0580
30
+ 18 H2 -19.7871 88.5292 4.2829 H 1 AC2 0.0580
31
+ 19 H3 -19.4821 88.4418 1.4197 H 1 AC2 0.2095
32
+ 20 H4 -17.5497 88.3494 4.4526 H 1 AC2 0.0584
33
+ 21 H5 -17.4488 88.7193 2.6977 H 1 AC2 0.0584
34
+ 22 H6 -18.9800 85.9827 2.0824 H 1 AC2 0.0932
35
+ 23 H7 -17.4151 85.1636 1.7554 H 1 AC2 0.0932
36
+ 24 H8 -19.6380 87.7195 0.2858 H 1 AC2 0.1179
37
+ 25 H9 -13.4800 88.5422 -1.3468 H 1 AC2 0.2515
38
+ 26 H10 -12.8480 86.2801 1.2095 H 1 AC2 0.1897
39
+ 27 H11 -12.1830 87.3254 -0.0742 H 1 AC2 0.1897
40
+ @<TRIPOS>BOND
41
+ 1 1 2 1
42
+ 2 1 3 1
43
+ 3 3 4 1
44
+ 4 4 5 1
45
+ 5 5 6 1
46
+ 6 6 7 1
47
+ 7 6 16 1
48
+ 8 7 8 2
49
+ 9 8 9 1
50
+ 10 9 10 1
51
+ 11 9 16 2
52
+ 12 10 11 2
53
+ 13 10 12 am
54
+ 14 12 13 am
55
+ 15 13 14 1
56
+ 16 13 15 2
57
+ 17 15 16 1
58
+ 18 1 17 1
59
+ 19 1 18 1
60
+ 20 2 19 1
61
+ 21 3 20 1
62
+ 22 3 21 1
63
+ 23 5 22 1
64
+ 24 5 23 1
65
+ 25 7 24 1
66
+ 26 12 25 1
67
+ 27 14 26 1
68
+ 28 14 27 1
69
+ @<TRIPOS>SUBSTRUCTURE
70
+ 1 AC2 1
71
+
1pwy/1pwy_ligand.sdf ADDED
@@ -0,0 +1,61 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1pwy_ligand
2
+ -I-interpret-
3
+
4
+ 27 28 0 0 0 0 0 0 0 0999 V2000
5
+ -19.3880 88.0670 3.3680 C 0 0 0 0 0
6
+ -19.8230 88.8400 2.2120 O 0 0 0 0 0
7
+ -17.8650 88.0310 3.4480 C 0 0 0 0 0
8
+ -17.3560 86.6730 3.1910 O 0 0 0 0 0
9
+ -17.8960 86.1300 1.9670 C 0 0 0 0 0
10
+ -17.6500 87.0430 0.8570 N 0 0 0 0 0
11
+ -18.5630 87.7630 0.1170 C 0 0 0 0 0
12
+ -18.0080 88.5060 -0.8110 N 0 0 0 0 0
13
+ -16.6450 88.2510 -0.6650 C 0 0 0 0 0
14
+ -15.5280 88.7670 -1.3780 C 0 0 0 0 0
15
+ -15.5220 89.5730 -2.3110 O 0 0 0 0 0
16
+ -14.3240 88.2410 -0.9030 N 0 0 0 0 0
17
+ -14.2140 87.3420 0.1270 C 0 0 0 0 0
18
+ -12.9920 86.9540 0.4440 N 0 0 0 0 0
19
+ -15.2400 86.8600 0.7990 N 0 0 0 0 0
20
+ -16.4140 87.3540 0.3550 C 0 0 0 0 0
21
+ -19.7607 87.0473 3.2714 H 0 0 0 0 0
22
+ -19.7781 88.5342 4.2722 H 0 0 0 0 0
23
+ -20.7824 88.8512 2.1786 H 0 0 0 0 0
24
+ -17.5597 88.3357 4.4490 H 0 0 0 0 0
25
+ -17.4588 88.7056 2.6943 H 0 0 0 0 0
26
+ -18.9710 85.9917 2.0827 H 0 0 0 0 0
27
+ -17.4126 85.1759 1.7570 H 0 0 0 0 0
28
+ -19.6389 87.7195 0.2859 H 0 0 0 0 0
29
+ -13.4631 88.5483 -1.3557 H 0 0 0 0 0
30
+ -12.8493 86.2873 1.2027 H 0 0 0 0 0
31
+ -12.1910 87.3210 -0.0699 H 0 0 0 0 0
32
+ 1 2 1 0 0 0
33
+ 1 3 1 0 0 0
34
+ 3 4 1 0 0 0
35
+ 4 5 1 0 0 0
36
+ 5 6 1 0 0 0
37
+ 6 7 4 0 0 0
38
+ 6 16 4 0 0 0
39
+ 7 8 4 0 0 0
40
+ 8 9 4 0 0 0
41
+ 9 10 1 0 0 0
42
+ 9 16 4 0 0 0
43
+ 10 11 2 0 0 0
44
+ 10 12 1 0 0 0
45
+ 12 13 1 0 0 0
46
+ 13 14 1 0 0 0
47
+ 13 15 2 0 0 0
48
+ 15 16 1 0 0 0
49
+ 1 17 1 0 0 0
50
+ 1 18 1 0 0 0
51
+ 2 19 1 0 0 0
52
+ 3 20 1 0 0 0
53
+ 3 21 1 0 0 0
54
+ 5 22 1 0 0 0
55
+ 5 23 1 0 0 0
56
+ 7 24 1 0 0 0
57
+ 12 25 1 0 0 0
58
+ 14 26 1 0 0 0
59
+ 14 27 1 0 0 0
60
+ M END
61
+ $$$$
1pwy/1pwy_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1pwy/1pwy_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1utr/1utr_ligand.mol2 ADDED
@@ -0,0 +1,85 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1utr_ligand
7
+ 34 35 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 117.0750 -0.4940 0.1400 C.ar 1 PCB -0.0032
14
+ 2 C2 117.4240 -1.1560 -1.0450 C.ar 1 PCB 0.0501
15
+ 3 CL2 116.9790 -0.4780 -2.5840 Cl 1 PCB -0.0692
16
+ 4 C3 118.1300 -2.3660 -0.9900 C.ar 1 PCB -0.0220
17
+ 5 C4 118.4880 -2.9150 0.2490 C.ar 1 PCB 0.1023
18
+ 6 C5 118.1390 -2.2510 1.4350 C.ar 1 PCB 0.0658
19
+ 7 CL5 118.5800 -2.9260 2.9760 Cl 1 PCB -0.0686
20
+ 8 C6 117.4320 -1.0410 1.3790 C.ar 1 PCB -0.0379
21
+ 9 S 119.3820 -4.4450 0.3130 S.o2 1 PCB -0.0054
22
+ 10 O1 120.2420 -4.4220 1.4670 O.2 1 PCB -0.1696
23
+ 11 O2 119.9770 -4.6710 -0.9790 O.2 1 PCB -0.1696
24
+ 12 CM 118.0970 -5.6920 0.5730 C.3 1 PCB 0.0596
25
+ 13 C1' 116.3680 0.7160 0.0850 C.ar 1 PCB -0.0032
26
+ 14 C2' 117.0310 1.9010 -0.2580 C.ar 1 PCB 0.0501
27
+ 15 CL2' 118.7340 1.8720 -0.6160 Cl 1 PCB -0.0692
28
+ 16 C3' 116.3240 3.1110 -0.3110 C.ar 1 PCB -0.0220
29
+ 17 C4' 114.9530 3.1360 -0.0220 C.ar 1 PCB 0.1023
30
+ 18 C5' 114.2890 1.9480 0.3210 C.ar 1 PCB 0.0658
31
+ 19 CL5' 112.5870 1.9720 0.6810 Cl 1 PCB -0.0686
32
+ 20 C6' 114.9970 0.7390 0.3740 C.ar 1 PCB -0.0379
33
+ 21 S' 114.0630 4.6680 -0.0920 S.o2 1 PCB -0.0054
34
+ 22 O1' 112.7120 4.3910 -0.5070 O.2 1 PCB -0.1696
35
+ 23 O2' 114.8380 5.6020 -0.8670 O.2 1 PCB -0.1696
36
+ 24 CM' 114.0370 5.2370 1.6250 C.3 1 PCB 0.0596
37
+ 25 H1 118.3994 -2.8777 -1.9069 H 1 PCB 0.0642
38
+ 26 H2 117.1617 -0.5288 2.2953 H 1 PCB 0.0630
39
+ 27 H3 118.5590 -6.6888 0.6271 H 1 PCB 0.0468
40
+ 28 H4 117.3837 -5.6635 -0.2639 H 1 PCB 0.0468
41
+ 29 H5 117.5672 -5.4819 1.5138 H 1 PCB 0.0468
42
+ 30 H6 116.8385 4.0277 -0.5757 H 1 PCB 0.0642
43
+ 31 H7 114.4836 -0.1783 0.6386 H 1 PCB 0.0630
44
+ 32 H8 113.4990 6.1945 1.6858 H 1 PCB 0.0468
45
+ 33 H9 115.0686 5.3727 1.9820 H 1 PCB 0.0468
46
+ 34 H10 113.5276 4.4898 2.2512 H 1 PCB 0.0468
47
+ @<TRIPOS>BOND
48
+ 1 1 2 ar
49
+ 2 1 8 ar
50
+ 3 1 13 1
51
+ 4 2 3 1
52
+ 5 2 4 ar
53
+ 6 4 5 ar
54
+ 7 4 25 1
55
+ 8 5 6 ar
56
+ 9 5 9 1
57
+ 10 6 7 1
58
+ 11 6 8 ar
59
+ 12 8 26 1
60
+ 13 9 10 2
61
+ 14 9 11 2
62
+ 15 9 12 1
63
+ 16 12 27 1
64
+ 17 12 28 1
65
+ 18 12 29 1
66
+ 19 13 14 ar
67
+ 20 13 20 ar
68
+ 21 14 15 1
69
+ 22 14 16 ar
70
+ 23 16 17 ar
71
+ 24 16 30 1
72
+ 25 17 18 ar
73
+ 26 17 21 1
74
+ 27 18 19 1
75
+ 28 18 20 ar
76
+ 29 20 31 1
77
+ 30 21 22 2
78
+ 31 21 23 2
79
+ 32 21 24 1
80
+ 33 24 32 1
81
+ 34 24 33 1
82
+ 35 24 34 1
83
+ @<TRIPOS>SUBSTRUCTURE
84
+ 1 PCB 1
85
+
1utr/1utr_ligand.sdf ADDED
@@ -0,0 +1,75 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1utr_ligand
2
+ -I-interpret-
3
+
4
+ 34 35 0 0 0 0 0 0 0 0999 V2000
5
+ 117.0750 -0.4940 0.1400 C 0 0 0 0 0
6
+ 117.4240 -1.1560 -1.0450 C 0 0 0 0 0
7
+ 116.9790 -0.4780 -2.5840 Cl 0 0 0 0 0
8
+ 118.1300 -2.3660 -0.9900 C 0 0 0 0 0
9
+ 118.4880 -2.9150 0.2490 C 0 0 0 0 0
10
+ 118.1390 -2.2510 1.4350 C 0 0 0 0 0
11
+ 118.5800 -2.9260 2.9760 Cl 0 0 0 0 0
12
+ 117.4320 -1.0410 1.3790 C 0 0 0 0 0
13
+ 119.3820 -4.4450 0.3130 S 0 0 0 0 0
14
+ 120.2420 -4.4220 1.4670 O 0 0 0 0 0
15
+ 119.9770 -4.6710 -0.9790 O 0 0 0 0 0
16
+ 118.0970 -5.6920 0.5730 C 0 0 0 0 0
17
+ 116.3680 0.7160 0.0850 C 0 0 0 0 0
18
+ 117.0310 1.9010 -0.2580 C 0 0 0 0 0
19
+ 118.7340 1.8720 -0.6160 Cl 0 0 0 0 0
20
+ 116.3240 3.1110 -0.3110 C 0 0 0 0 0
21
+ 114.9530 3.1360 -0.0220 C 0 0 0 0 0
22
+ 114.2890 1.9480 0.3210 C 0 0 0 0 0
23
+ 112.5870 1.9720 0.6810 Cl 0 0 0 0 0
24
+ 114.9970 0.7390 0.3740 C 0 0 0 0 0
25
+ 114.0630 4.6680 -0.0920 S 0 0 0 0 0
26
+ 112.7120 4.3910 -0.5070 O 0 0 0 0 0
27
+ 114.8380 5.6020 -0.8670 O 0 0 0 0 0
28
+ 114.0370 5.2370 1.6250 C 0 0 0 0 0
29
+ 118.4009 -2.8805 -1.9120 H 0 0 0 0 0
30
+ 117.1602 -0.5259 2.3004 H 0 0 0 0 0
31
+ 118.5622 -6.6684 0.7087 H 0 0 0 0 0
32
+ 117.5193 -5.4368 1.4613 H 0 0 0 0 0
33
+ 117.4382 -5.7194 -0.2949 H 0 0 0 0 0
34
+ 116.8413 4.0328 -0.5772 H 0 0 0 0 0
35
+ 114.4808 -0.1834 0.6401 H 0 0 0 0 0
36
+ 113.4338 6.1420 1.6974 H 0 0 0 0 0
37
+ 113.6066 4.4604 2.2573 H 0 0 0 0 0
38
+ 115.0550 5.4502 1.9512 H 0 0 0 0 0
39
+ 1 2 4 0 0 0
40
+ 1 8 4 0 0 0
41
+ 1 13 1 0 0 0
42
+ 2 3 1 0 0 0
43
+ 2 4 4 0 0 0
44
+ 4 5 4 0 0 0
45
+ 5 6 4 0 0 0
46
+ 5 9 1 0 0 0
47
+ 6 7 1 0 0 0
48
+ 6 8 4 0 0 0
49
+ 9 10 2 0 0 0
50
+ 9 11 2 0 0 0
51
+ 9 12 1 0 0 0
52
+ 13 14 4 0 0 0
53
+ 13 20 4 0 0 0
54
+ 14 15 1 0 0 0
55
+ 14 16 4 0 0 0
56
+ 16 17 4 0 0 0
57
+ 17 18 4 0 0 0
58
+ 17 21 1 0 0 0
59
+ 18 19 1 0 0 0
60
+ 18 20 4 0 0 0
61
+ 21 22 2 0 0 0
62
+ 21 23 2 0 0 0
63
+ 21 24 1 0 0 0
64
+ 4 25 1 0 0 0
65
+ 8 26 1 0 0 0
66
+ 12 27 1 0 0 0
67
+ 12 28 1 0 0 0
68
+ 12 29 1 0 0 0
69
+ 16 30 1 0 0 0
70
+ 20 31 1 0 0 0
71
+ 24 32 1 0 0 0
72
+ 24 33 1 0 0 0
73
+ 24 34 1 0 0 0
74
+ M END
75
+ $$$$
1utr/1utr_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,1045 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C ILE A 1 115.639 12.938 -6.574 1.00 28.88 C
2
+ ATOM 2 CA ILE A 1 115.868 13.495 -5.170 1.00 31.30 C
3
+ ATOM 3 CB ILE A 1 114.914 12.817 -4.162 1.00 28.13 C
4
+ ATOM 4 CD1 ILE A 1 114.263 12.860 -1.684 1.00 27.00 C
5
+ ATOM 5 CG1 ILE A 1 115.338 13.140 -2.725 1.00 21.48 C
6
+ ATOM 6 CG2 ILE A 1 114.871 11.303 -4.395 1.00 26.97 C
7
+ ATOM 7 N ILE A 1 115.692 14.943 -5.181 1.00 28.44 N
8
+ ATOM 8 O ILE A 1 114.673 13.308 -7.246 1.00 28.99 O
9
+ ATOM 9 C CYS A 2 115.194 10.991 -8.710 1.00 34.03 C
10
+ ATOM 10 CA CYS A 2 116.435 11.850 -8.498 1.00 37.34 C
11
+ ATOM 11 CB CYS A 2 117.674 11.101 -8.985 1.00 33.52 C
12
+ ATOM 12 N CYS A 2 116.580 12.221 -7.095 1.00 33.52 N
13
+ ATOM 13 O CYS A 2 114.974 10.021 -7.983 1.00 33.14 O
14
+ ATOM 14 SG CYS A 2 117.956 11.238 -10.764 1.00 20.84 S
15
+ ATOM 15 C PRO A 3 113.270 9.351 -9.692 1.00 40.86 C
16
+ ATOM 16 CA PRO A 3 112.849 10.757 -9.268 1.00 40.02 C
17
+ ATOM 17 CB PRO A 3 112.168 11.495 -10.423 1.00 38.50 C
18
+ ATOM 18 CD PRO A 3 114.131 12.729 -9.687 1.00 38.42 C
19
+ ATOM 19 CG PRO A 3 112.876 12.809 -10.507 1.00 36.41 C
20
+ ATOM 20 N PRO A 3 113.991 11.616 -8.945 1.00 40.82 N
21
+ ATOM 21 O PRO A 3 112.573 8.378 -9.393 1.00 38.53 O
22
+ ATOM 22 C GLY A 4 115.271 7.062 -9.814 1.00 39.83 C
23
+ ATOM 23 CA GLY A 4 114.828 8.009 -10.912 1.00 38.88 C
24
+ ATOM 24 N GLY A 4 114.365 9.293 -10.408 1.00 39.91 N
25
+ ATOM 25 O GLY A 4 114.985 5.864 -9.867 1.00 37.71 O
26
+ ATOM 26 C PHE A 5 115.155 6.137 -6.999 1.00 44.48 C
27
+ ATOM 27 CA PHE A 5 116.430 6.626 -7.676 1.00 43.95 C
28
+ ATOM 28 CB PHE A 5 117.286 7.411 -6.679 1.00 43.39 C
29
+ ATOM 29 CD1 PHE A 5 118.664 5.661 -5.509 1.00 38.70 C
30
+ ATOM 30 CD2 PHE A 5 117.021 6.850 -4.243 1.00 40.16 C
31
+ ATOM 31 CE1 PHE A 5 119.017 4.932 -4.376 1.00 40.42 C
32
+ ATOM 32 CE2 PHE A 5 117.368 6.126 -3.106 1.00 40.16 C
33
+ ATOM 33 CG PHE A 5 117.665 6.625 -5.452 1.00 41.86 C
34
+ ATOM 34 CZ PHE A 5 118.365 5.167 -3.175 1.00 41.47 C
35
+ ATOM 35 N PHE A 5 116.115 7.446 -8.840 1.00 44.57 N
36
+ ATOM 36 O PHE A 5 115.061 4.972 -6.608 1.00 43.10 O
37
+ ATOM 37 C LEU A 6 112.267 5.623 -6.886 1.00 45.49 C
38
+ ATOM 38 CA LEU A 6 112.943 6.694 -6.036 1.00 45.39 C
39
+ ATOM 39 CB LEU A 6 112.034 7.920 -5.922 1.00 44.55 C
40
+ ATOM 40 CD1 LEU A 6 111.707 10.211 -4.955 1.00 39.89 C
41
+ ATOM 41 CD2 LEU A 6 111.570 8.192 -3.471 1.00 41.01 C
42
+ ATOM 42 CG LEU A 6 112.242 8.807 -4.693 1.00 43.26 C
43
+ ATOM 43 N LEU A 6 114.235 7.066 -6.601 1.00 45.44 N
44
+ ATOM 44 O LEU A 6 111.690 4.673 -6.351 1.00 43.93 O
45
+ ATOM 45 C GLN A 7 112.432 3.595 -8.995 1.00 43.52 C
46
+ ATOM 46 CA GLN A 7 111.723 4.944 -9.069 1.00 43.21 C
47
+ ATOM 47 CB GLN A 7 111.783 5.492 -10.496 1.00 42.29 C
48
+ ATOM 48 CD GLN A 7 110.769 7.041 -12.223 1.00 42.71 C
49
+ ATOM 49 CG GLN A 7 110.617 6.405 -10.853 1.00 40.57 C
50
+ ATOM 50 N GLN A 7 112.304 5.897 -8.130 1.00 43.61 N
51
+ ATOM 51 NE2 GLN A 7 109.901 7.999 -12.531 1.00 35.45 N
52
+ ATOM 52 O GLN A 7 111.789 2.545 -9.059 1.00 41.55 O
53
+ ATOM 53 OE1 GLN A 7 111.660 6.676 -12.996 1.00 42.46 O
54
+ ATOM 54 C VAL A 8 114.101 1.762 -7.345 1.00 45.29 C
55
+ ATOM 55 CA VAL A 8 114.507 2.402 -8.671 1.00 44.83 C
56
+ ATOM 56 CB VAL A 8 116.037 2.611 -8.715 1.00 44.37 C
57
+ ATOM 57 CG1 VAL A 8 116.769 1.337 -8.298 1.00 40.12 C
58
+ ATOM 58 CG2 VAL A 8 116.475 3.049 -10.112 1.00 41.33 C
59
+ ATOM 59 N VAL A 8 113.789 3.660 -8.852 1.00 45.40 N
60
+ ATOM 60 O VAL A 8 113.797 0.568 -7.293 1.00 43.66 O
61
+ ATOM 61 C LEU A 9 112.429 1.511 -5.019 1.00 50.21 C
62
+ ATOM 62 CA LEU A 9 113.858 2.038 -4.969 1.00 50.22 C
63
+ ATOM 63 CB LEU A 9 113.985 3.100 -3.873 1.00 49.69 C
64
+ ATOM 64 CD1 LEU A 9 115.798 2.775 -2.171 1.00 46.69 C
65
+ ATOM 65 CD2 LEU A 9 113.459 3.302 -1.427 1.00 47.90 C
66
+ ATOM 66 CG LEU A 9 114.313 2.589 -2.469 1.00 49.34 C
67
+ ATOM 67 N LEU A 9 114.255 2.588 -6.260 1.00 50.11 N
68
+ ATOM 68 O LEU A 9 112.148 0.416 -4.525 1.00 49.59 O
69
+ ATOM 69 C GLU A 10 110.012 0.559 -6.420 1.00 47.90 C
70
+ ATOM 70 CA GLU A 10 110.076 1.845 -5.602 1.00 47.56 C
71
+ ATOM 71 CB GLU A 10 109.226 2.933 -6.264 1.00 46.95 C
72
+ ATOM 72 CD GLU A 10 106.937 4.013 -6.487 1.00 47.56 C
73
+ ATOM 73 CG GLU A 10 107.756 2.889 -5.872 1.00 45.73 C
74
+ ATOM 74 N GLU A 10 111.453 2.300 -5.439 1.00 47.87 N
75
+ ATOM 75 O GLU A 10 109.287 -0.373 -6.066 1.00 46.45 O
76
+ ATOM 76 OE1 GLU A 10 107.501 4.824 -7.257 1.00 46.86 O
77
+ ATOM 77 OE2 GLU A 10 105.723 4.084 -6.196 1.00 43.84 O
78
+ ATOM 78 C ALA A 11 111.257 -1.720 -7.750 1.00 44.54 C
79
+ ATOM 79 CA ALA A 11 110.681 -0.510 -8.481 1.00 43.52 C
80
+ ATOM 80 CB ALA A 11 111.482 -0.227 -9.750 1.00 42.46 C
81
+ ATOM 81 N ALA A 11 110.665 0.667 -7.615 1.00 44.68 N
82
+ ATOM 82 O ALA A 11 110.733 -2.831 -7.868 1.00 42.43 O
83
+ ATOM 83 C LEU A 12 112.043 -3.012 -5.236 1.00 45.09 C
84
+ ATOM 84 CA LEU A 12 112.982 -2.443 -6.294 1.00 44.87 C
85
+ ATOM 85 CB LEU A 12 114.275 -1.955 -5.635 1.00 43.73 C
86
+ ATOM 86 CD1 LEU A 12 116.569 -0.971 -5.883 1.00 39.34 C
87
+ ATOM 87 CD2 LEU A 12 116.045 -3.202 -6.905 1.00 40.92 C
88
+ ATOM 88 CG LEU A 12 115.495 -1.826 -6.549 1.00 42.47 C
89
+ ATOM 89 N LEU A 12 112.342 -1.357 -7.027 1.00 45.11 N
90
+ ATOM 90 O LEU A 12 111.960 -4.230 -5.064 1.00 43.94 O
91
+ ATOM 91 C LEU A 13 109.326 -3.087 -3.818 1.00 43.86 C
92
+ ATOM 92 CA LEU A 13 110.713 -2.595 -3.420 1.00 43.80 C
93
+ ATOM 93 CB LEU A 13 110.592 -1.476 -2.382 1.00 42.59 C
94
+ ATOM 94 CD1 LEU A 13 111.665 0.151 -0.804 1.00 38.49 C
95
+ ATOM 95 CD2 LEU A 13 112.267 -2.283 -0.696 1.00 40.40 C
96
+ ATOM 96 CG LEU A 13 111.866 -1.129 -1.608 1.00 41.38 C
97
+ ATOM 97 N LEU A 13 111.455 -2.130 -4.588 1.00 43.76 N
98
+ ATOM 98 O LEU A 13 108.773 -3.984 -3.175 1.00 42.75 O
99
+ ATOM 99 C LEU A 14 107.299 -3.968 -6.232 1.00 40.50 C
100
+ ATOM 100 CA LEU A 14 107.318 -2.867 -5.177 1.00 39.60 C
101
+ ATOM 101 CB LEU A 14 106.567 -1.638 -5.692 1.00 37.82 C
102
+ ATOM 102 CD1 LEU A 14 105.729 0.704 -5.370 1.00 31.42 C
103
+ ATOM 103 CD2 LEU A 14 105.371 -1.015 -3.575 1.00 34.12 C
104
+ ATOM 104 CG LEU A 14 106.307 -0.526 -4.675 1.00 35.86 C
105
+ ATOM 105 N LEU A 14 108.686 -2.517 -4.815 1.00 40.47 N
106
+ ATOM 106 O LEU A 14 106.249 -4.548 -6.513 1.00 38.69 O
107
+ ATOM 107 C GLY A 15 108.049 -5.300 -9.033 1.00 38.84 C
108
+ ATOM 108 CA GLY A 15 108.504 -5.641 -7.627 1.00 37.79 C
109
+ ATOM 109 N GLY A 15 108.429 -4.513 -6.712 1.00 38.74 N
110
+ ATOM 110 O GLY A 15 107.805 -6.194 -9.846 1.00 36.30 O
111
+ ATOM 111 C SER A 16 108.529 -3.724 -11.767 1.00 36.67 C
112
+ ATOM 112 CA SER A 16 107.396 -3.870 -10.758 1.00 35.41 C
113
+ ATOM 113 CB SER A 16 106.505 -2.627 -10.797 1.00 33.28 C
114
+ ATOM 114 N SER A 16 107.912 -4.086 -9.410 1.00 36.50 N
115
+ ATOM 115 O SER A 16 109.411 -2.878 -11.603 1.00 34.81 O
116
+ ATOM 116 OG SER A 16 107.287 -1.446 -10.755 1.00 30.72 O
117
+ ATOM 117 C GLU A 17 110.058 -3.764 -14.421 1.00 33.68 C
118
+ ATOM 118 CA GLU A 17 110.102 -4.972 -13.490 1.00 34.95 C
119
+ ATOM 119 CB GLU A 17 109.868 -6.258 -14.286 1.00 30.90 C
120
+ ATOM 120 CD GLU A 17 110.602 -8.649 -14.737 1.00 35.20 C
121
+ ATOM 121 CG GLU A 17 110.755 -7.418 -13.857 1.00 29.53 C
122
+ ATOM 122 N GLU A 17 109.121 -4.847 -12.416 1.00 33.69 N
123
+ ATOM 123 O GLU A 17 111.094 -3.324 -14.924 1.00 31.72 O
124
+ ATOM 124 OE1 GLU A 17 109.770 -8.626 -15.672 1.00 36.53 O
125
+ ATOM 125 OE2 GLU A 17 111.319 -9.644 -14.488 1.00 32.12 O
126
+ ATOM 126 C SER A 18 109.262 -1.040 -15.621 1.00 35.31 C
127
+ ATOM 127 CA SER A 18 108.640 -2.396 -15.942 1.00 35.23 C
128
+ ATOM 128 CB SER A 18 107.158 -2.221 -16.272 1.00 31.19 C
129
+ ATOM 129 N SER A 18 108.812 -3.331 -14.836 1.00 35.29 N
130
+ ATOM 130 O SER A 18 109.714 -0.330 -16.522 1.00 32.62 O
131
+ ATOM 131 OG SER A 18 106.378 -2.197 -15.088 1.00 26.41 O
132
+ ATOM 132 C ASN A 19 111.516 0.628 -13.827 1.00 36.32 C
133
+ ATOM 133 CA ASN A 19 110.004 0.520 -13.999 1.00 36.31 C
134
+ ATOM 134 CB ASN A 19 109.289 1.008 -12.738 1.00 33.61 C
135
+ ATOM 135 CG ASN A 19 108.042 1.813 -13.047 1.00 31.35 C
136
+ ATOM 136 N ASN A 19 109.598 -0.843 -14.323 1.00 36.20 N
137
+ ATOM 137 ND2 ASN A 19 107.240 2.081 -12.023 1.00 24.60 N
138
+ ATOM 138 O ASN A 19 112.073 1.726 -13.869 1.00 34.22 O
139
+ ATOM 139 OD1 ASN A 19 107.801 2.189 -14.197 1.00 31.20 O
140
+ ATOM 140 C TYR A 20 114.409 0.494 -14.900 1.00 36.62 C
141
+ ATOM 141 CA TYR A 20 113.770 -0.359 -13.810 1.00 38.05 C
142
+ ATOM 142 CB TYR A 20 114.415 -1.749 -13.791 1.00 36.38 C
143
+ ATOM 143 CD1 TYR A 20 115.093 -2.224 -11.405 1.00 33.14 C
144
+ ATOM 144 CD2 TYR A 20 113.237 -3.422 -12.314 1.00 35.41 C
145
+ ATOM 145 CE1 TYR A 20 114.940 -2.895 -10.195 1.00 32.77 C
146
+ ATOM 146 CE2 TYR A 20 113.076 -4.098 -11.110 1.00 35.54 C
147
+ ATOM 147 CG TYR A 20 114.244 -2.478 -12.480 1.00 36.09 C
148
+ ATOM 148 CZ TYR A 20 113.931 -3.829 -10.058 1.00 33.22 C
149
+ ATOM 149 N TYR A 20 112.329 -0.466 -14.010 1.00 36.60 N
150
+ ATOM 150 O TYR A 20 115.195 1.398 -14.608 1.00 35.98 O
151
+ ATOM 151 OH TYR A 20 113.776 -4.495 -8.863 1.00 23.34 O
152
+ ATOM 152 C GLU A 21 114.595 2.145 -17.291 1.00 34.61 C
153
+ ATOM 153 CA GLU A 21 114.899 0.651 -17.239 1.00 34.83 C
154
+ ATOM 154 CB GLU A 21 114.463 -0.020 -18.545 1.00 31.91 C
155
+ ATOM 155 CD GLU A 21 115.038 -1.660 -20.398 1.00 35.63 C
156
+ ATOM 156 CG GLU A 21 115.467 -1.028 -19.083 1.00 30.56 C
157
+ ATOM 157 N GLU A 21 114.248 0.018 -16.096 1.00 34.62 N
158
+ ATOM 158 O GLU A 21 115.487 2.957 -17.545 1.00 32.25 O
159
+ ATOM 159 OE1 GLU A 21 113.908 -1.385 -20.863 1.00 37.31 O
160
+ ATOM 160 OE2 GLU A 21 115.837 -2.436 -20.968 1.00 33.52 O
161
+ ATOM 161 C ALA A 22 113.507 4.689 -15.959 1.00 39.07 C
162
+ ATOM 162 CA ALA A 22 112.961 3.907 -17.150 1.00 38.04 C
163
+ ATOM 163 CB ALA A 22 111.441 4.032 -17.214 1.00 36.06 C
164
+ ATOM 164 N ALA A 22 113.354 2.502 -17.080 1.00 39.24 N
165
+ ATOM 165 O ALA A 22 113.877 5.858 -16.094 1.00 36.48 O
166
+ ATOM 166 C ALA A 23 115.577 4.923 -13.761 1.00 38.62 C
167
+ ATOM 167 CA ALA A 23 114.071 4.712 -13.632 1.00 37.29 C
168
+ ATOM 168 CB ALA A 23 113.756 3.912 -12.369 1.00 37.02 C
169
+ ATOM 169 N ALA A 23 113.533 4.036 -14.809 1.00 38.70 N
170
+ ATOM 170 O ALA A 23 116.121 5.897 -13.237 1.00 36.82 O
171
+ ATOM 171 C LEU A 24 118.242 5.192 -15.558 1.00 36.08 C
172
+ ATOM 172 CA LEU A 24 117.782 4.186 -14.510 1.00 36.52 C
173
+ ATOM 173 CB LEU A 24 118.394 2.812 -14.801 1.00 34.80 C
174
+ ATOM 174 CD1 LEU A 24 118.678 0.396 -14.196 1.00 29.64 C
175
+ ATOM 175 CD2 LEU A 24 119.229 2.180 -12.520 1.00 32.92 C
176
+ ATOM 176 CG LEU A 24 118.314 1.782 -13.674 1.00 34.07 C
177
+ ATOM 177 N LEU A 24 116.326 4.099 -14.475 1.00 35.92 N
178
+ ATOM 178 O LEU A 24 119.346 5.734 -15.463 1.00 34.84 O
179
+ ATOM 179 C LYS A 25 118.645 7.381 -17.522 1.00 36.83 C
180
+ ATOM 180 CA LYS A 25 118.095 5.990 -17.825 1.00 36.89 C
181
+ ATOM 181 CB LYS A 25 117.038 6.075 -18.927 1.00 33.22 C
182
+ ATOM 182 CD LYS A 25 116.025 5.053 -20.993 1.00 36.47 C
183
+ ATOM 183 CE LYS A 25 115.985 3.835 -21.906 1.00 26.31 C
184
+ ATOM 184 CG LYS A 25 116.983 4.849 -19.827 1.00 31.50 C
185
+ ATOM 185 N LYS A 25 117.536 5.374 -16.625 1.00 36.78 N
186
+ ATOM 186 NZ LYS A 25 115.022 4.018 -23.033 1.00 27.55 N
187
+ ATOM 187 O LYS A 25 119.719 7.747 -18.006 1.00 34.43 O
188
+ ATOM 188 C PRO A 26 119.737 9.609 -15.475 1.00 37.73 C
189
+ ATOM 189 CA PRO A 26 118.570 9.471 -16.450 1.00 38.20 C
190
+ ATOM 190 CB PRO A 26 117.362 10.282 -15.973 1.00 33.96 C
191
+ ATOM 191 CD PRO A 26 116.847 7.906 -16.030 1.00 35.73 C
192
+ ATOM 192 CG PRO A 26 116.282 9.271 -15.761 1.00 31.69 C
193
+ ATOM 193 N PRO A 26 118.050 8.103 -16.519 1.00 37.52 N
194
+ ATOM 194 O PRO A 26 120.251 10.712 -15.274 1.00 35.70 O
195
+ ATOM 195 C PHE A 27 122.765 9.114 -14.575 1.00 37.67 C
196
+ ATOM 196 CA PHE A 27 121.403 8.778 -13.980 1.00 38.80 C
197
+ ATOM 197 CB PHE A 27 121.516 7.547 -13.075 1.00 35.66 C
198
+ ATOM 198 CD1 PHE A 27 120.194 7.968 -10.976 1.00 31.39 C
199
+ ATOM 199 CD2 PHE A 27 119.296 6.467 -12.605 1.00 34.76 C
200
+ ATOM 200 CE1 PHE A 27 119.080 7.762 -10.166 1.00 32.61 C
201
+ ATOM 201 CE2 PHE A 27 118.179 6.256 -11.801 1.00 34.83 C
202
+ ATOM 202 CG PHE A 27 120.311 7.323 -12.201 1.00 34.18 C
203
+ ATOM 203 CZ PHE A 27 118.074 6.904 -10.581 1.00 32.38 C
204
+ ATOM 204 N PHE A 27 120.419 8.553 -15.031 1.00 37.43 N
205
+ ATOM 205 O PHE A 27 123.167 8.534 -15.586 1.00 36.99 O
206
+ ATOM 206 C ASN A 28 125.194 9.942 -12.665 1.00 37.71 C
207
+ ATOM 207 CA ASN A 28 124.701 10.588 -13.957 1.00 38.13 C
208
+ ATOM 208 CB ASN A 28 124.993 12.090 -13.946 1.00 35.44 C
209
+ ATOM 209 CG ASN A 28 126.462 12.400 -14.160 1.00 34.16 C
210
+ ATOM 210 N ASN A 28 123.278 10.345 -14.168 1.00 37.57 N
211
+ ATOM 211 ND2 ASN A 28 126.776 13.677 -14.350 1.00 25.59 N
212
+ ATOM 212 O ASN A 28 124.831 10.377 -11.571 1.00 36.56 O
213
+ ATOM 213 OD1 ASN A 28 127.306 11.501 -14.156 1.00 33.33 O
214
+ ATOM 214 C PRO A 29 126.481 8.386 -10.323 1.00 39.10 C
215
+ ATOM 215 CA PRO A 29 125.786 7.696 -11.495 1.00 39.43 C
216
+ ATOM 216 CB PRO A 29 126.661 6.578 -12.067 1.00 36.84 C
217
+ ATOM 217 CD PRO A 29 126.207 8.276 -13.748 1.00 39.89 C
218
+ ATOM 218 CG PRO A 29 126.931 6.988 -13.479 1.00 34.86 C
219
+ ATOM 219 N PRO A 29 125.588 8.589 -12.639 1.00 38.98 N
220
+ ATOM 220 O PRO A 29 126.070 8.220 -9.172 1.00 37.54 O
221
+ ATOM 221 C ALA A 30 127.632 10.737 -8.627 1.00 39.87 C
222
+ ATOM 222 CA ALA A 30 128.270 9.581 -9.391 1.00 39.15 C
223
+ ATOM 223 CB ALA A 30 129.678 9.957 -9.844 1.00 37.02 C
224
+ ATOM 224 N ALA A 30 127.452 9.195 -10.538 1.00 39.94 N
225
+ ATOM 225 O ALA A 30 127.503 10.684 -7.402 1.00 37.83 O
226
+ ATOM 226 C SER A 31 125.308 12.716 -8.054 1.00 42.97 C
227
+ ATOM 227 CA SER A 31 126.726 12.993 -8.544 1.00 42.46 C
228
+ ATOM 228 CB SER A 31 126.730 14.230 -9.444 1.00 40.46 C
229
+ ATOM 229 N SER A 31 127.275 11.842 -9.253 1.00 43.19 N
230
+ ATOM 230 O SER A 31 124.956 13.070 -6.927 1.00 40.39 O
231
+ ATOM 231 OG SER A 31 125.928 14.018 -10.594 1.00 36.38 O
232
+ ATOM 232 C ASP A 32 123.045 10.839 -7.416 1.00 43.41 C
233
+ ATOM 233 CA ASP A 32 123.091 11.898 -8.515 1.00 43.14 C
234
+ ATOM 234 CB ASP A 32 122.282 11.434 -9.728 1.00 41.91 C
235
+ ATOM 235 CG ASP A 32 121.925 12.568 -10.672 1.00 40.04 C
236
+ ATOM 236 N ASP A 32 124.467 12.195 -8.900 1.00 43.60 N
237
+ ATOM 237 O ASP A 32 122.268 10.955 -6.466 1.00 41.62 O
238
+ ATOM 238 OD1 ASP A 32 122.006 13.748 -10.266 1.00 40.19 O
239
+ ATOM 239 OD2 ASP A 32 121.558 12.280 -11.832 1.00 37.42 O
240
+ ATOM 240 C LEU A 33 124.440 9.406 -5.063 1.00 41.43 C
241
+ ATOM 241 CA LEU A 33 123.963 8.847 -6.400 1.00 41.91 C
242
+ ATOM 242 CB LEU A 33 124.846 7.668 -6.818 1.00 40.88 C
243
+ ATOM 243 CD1 LEU A 33 125.072 5.950 -8.629 1.00 37.58 C
244
+ ATOM 244 CD2 LEU A 33 123.704 5.445 -6.587 1.00 39.30 C
245
+ ATOM 245 CG LEU A 33 124.149 6.529 -7.563 1.00 40.42 C
246
+ ATOM 246 N LEU A 33 123.972 9.881 -7.428 1.00 41.17 N
247
+ ATOM 247 O LEU A 33 123.895 9.060 -4.012 1.00 40.40 O
248
+ ATOM 248 C GLN A 34 124.780 11.663 -3.247 1.00 44.60 C
249
+ ATOM 249 CA GLN A 34 125.935 10.883 -3.868 1.00 44.09 C
250
+ ATOM 250 CB GLN A 34 127.116 11.819 -4.132 1.00 42.62 C
251
+ ATOM 251 CD GLN A 34 129.196 12.928 -3.208 1.00 44.80 C
252
+ ATOM 252 CG GLN A 34 127.949 12.122 -2.894 1.00 40.95 C
253
+ ATOM 253 N GLN A 34 125.522 10.220 -5.100 1.00 44.31 N
254
+ ATOM 254 NE2 GLN A 34 129.981 13.231 -2.180 1.00 36.06 N
255
+ ATOM 255 O GLN A 34 124.566 11.606 -2.035 1.00 42.90 O
256
+ ATOM 256 OE1 GLN A 34 129.451 13.275 -4.365 1.00 43.35 O
257
+ ATOM 257 C ASN A 35 121.923 12.337 -2.989 1.00 47.48 C
258
+ ATOM 258 CA ASN A 35 123.002 13.255 -3.556 1.00 47.19 C
259
+ ATOM 259 CB ASN A 35 122.415 14.157 -4.644 1.00 45.72 C
260
+ ATOM 260 CG ASN A 35 123.129 15.491 -4.744 1.00 44.13 C
261
+ ATOM 261 N ASN A 35 124.134 12.496 -4.077 1.00 47.43 N
262
+ ATOM 262 ND2 ASN A 35 122.791 16.269 -5.767 1.00 36.31 N
263
+ ATOM 263 O ASN A 35 121.391 12.591 -1.908 1.00 45.80 O
264
+ ATOM 264 OD1 ASN A 35 123.976 15.821 -3.910 1.00 44.71 O
265
+ ATOM 265 C ALA A 36 121.000 9.707 -1.981 1.00 48.18 C
266
+ ATOM 266 CA ALA A 36 120.622 10.327 -3.323 1.00 47.45 C
267
+ ATOM 267 CB ALA A 36 120.442 9.237 -4.378 1.00 46.85 C
268
+ ATOM 268 N ALA A 36 121.628 11.293 -3.757 1.00 48.09 N
269
+ ATOM 269 O ALA A 36 120.154 9.566 -1.095 1.00 46.88 O
270
+ ATOM 270 C GLY A 37 122.552 9.659 0.614 1.00 49.47 C
271
+ ATOM 271 CA GLY A 37 122.743 8.698 -0.545 1.00 47.95 C
272
+ ATOM 272 N GLY A 37 122.287 9.238 -1.816 1.00 48.90 N
273
+ ATOM 273 O GLY A 37 122.097 9.261 1.688 1.00 48.18 O
274
+ ATOM 274 C THR A 38 121.417 12.066 1.844 1.00 52.71 C
275
+ ATOM 275 CA THR A 38 122.883 11.908 1.453 1.00 51.95 C
276
+ ATOM 276 CB THR A 38 123.448 13.269 1.009 1.00 51.06 C
277
+ ATOM 277 CG2 THR A 38 123.325 14.306 2.122 1.00 48.56 C
278
+ ATOM 278 N THR A 38 123.033 10.905 0.404 1.00 52.40 N
279
+ ATOM 279 O THR A 38 121.089 12.136 3.031 1.00 51.62 O
280
+ ATOM 280 OG1 THR A 38 124.831 13.116 0.665 1.00 46.26 O
281
+ ATOM 281 C GLN A 39 118.591 11.198 1.870 1.00 48.10 C
282
+ ATOM 282 CA GLN A 39 119.190 12.400 1.144 1.00 48.21 C
283
+ ATOM 283 CB GLN A 39 118.416 12.673 -0.146 1.00 46.94 C
284
+ ATOM 284 CD GLN A 39 117.510 14.616 -1.492 1.00 49.85 C
285
+ ATOM 285 CG GLN A 39 118.705 14.037 -0.759 1.00 46.32 C
286
+ ATOM 286 N GLN A 39 120.606 12.189 0.856 1.00 47.99 N
287
+ ATOM 287 NE2 GLN A 39 117.725 15.723 -2.195 1.00 40.93 N
288
+ ATOM 288 O GLN A 39 117.792 11.360 2.793 1.00 47.32 O
289
+ ATOM 289 OE1 GLN A 39 116.402 14.074 -1.428 1.00 48.59 O
290
+ ATOM 290 C LEU A 40 118.814 8.808 3.534 1.00 51.33 C
291
+ ATOM 291 CA LEU A 40 118.388 8.821 2.070 1.00 51.33 C
292
+ ATOM 292 CB LEU A 40 118.909 7.567 1.364 1.00 50.52 C
293
+ ATOM 293 CD1 LEU A 40 116.854 6.137 1.496 1.00 47.81 C
294
+ ATOM 294 CD2 LEU A 40 119.109 5.068 1.231 1.00 48.87 C
295
+ ATOM 295 CG LEU A 40 118.336 6.231 1.842 1.00 50.67 C
296
+ ATOM 296 N LEU A 40 118.871 10.023 1.398 1.00 51.02 N
297
+ ATOM 297 O LEU A 40 118.013 8.485 4.415 1.00 50.99 O
298
+ ATOM 298 C LYS A 41 119.716 10.058 5.974 1.00 54.38 C
299
+ ATOM 299 CA LYS A 41 120.582 9.101 5.161 1.00 53.40 C
300
+ ATOM 300 CB LYS A 41 122.045 9.544 5.217 1.00 52.81 C
301
+ ATOM 301 CD LYS A 41 124.102 9.950 6.608 1.00 52.41 C
302
+ ATOM 302 CE LYS A 41 124.655 10.114 8.018 1.00 47.99 C
303
+ ATOM 303 CG LYS A 41 122.615 9.624 6.625 1.00 51.69 C
304
+ ATOM 304 N LYS A 41 120.123 9.022 3.777 1.00 53.80 N
305
+ ATOM 305 NZ LYS A 41 125.604 9.016 8.372 1.00 43.49 N
306
+ ATOM 306 O LYS A 41 119.342 9.754 7.109 1.00 53.89 O
307
+ ATOM 307 C ARG A 42 117.315 11.627 6.537 1.00 54.14 C
308
+ ATOM 308 CA ARG A 42 118.683 12.216 6.209 1.00 53.18 C
309
+ ATOM 309 CB ARG A 42 118.518 13.513 5.414 1.00 51.69 C
310
+ ATOM 310 CD ARG A 42 119.509 15.707 4.673 1.00 50.66 C
311
+ ATOM 311 CG ARG A 42 119.737 14.421 5.456 1.00 49.72 C
312
+ ATOM 312 CZ ARG A 42 120.852 17.632 3.892 1.00 48.08 C
313
+ ATOM 313 N ARG A 42 119.502 11.261 5.470 1.00 53.92 N
314
+ ATOM 314 NE ARG A 42 120.715 16.529 4.623 1.00 45.54 N
315
+ ATOM 315 NH1 ARG A 42 119.854 18.068 3.132 1.00 37.74 N
316
+ ATOM 316 NH2 ARG A 42 121.993 18.303 3.923 1.00 34.21 N
317
+ ATOM 317 O ARG A 42 116.807 11.802 7.646 1.00 53.33 O
318
+ ATOM 318 C LEU A 43 115.533 9.276 6.849 1.00 50.64 C
319
+ ATOM 319 CA LEU A 43 115.486 10.335 5.753 1.00 51.24 C
320
+ ATOM 320 CB LEU A 43 114.943 9.725 4.459 1.00 49.74 C
321
+ ATOM 321 CD1 LEU A 43 112.971 10.819 3.363 1.00 46.88 C
322
+ ATOM 322 CD2 LEU A 43 112.952 8.347 3.796 1.00 47.88 C
323
+ ATOM 323 CG LEU A 43 113.422 9.707 4.303 1.00 49.59 C
324
+ ATOM 324 N LEU A 43 116.808 10.912 5.531 1.00 50.72 N
325
+ ATOM 325 O LEU A 43 114.685 9.266 7.745 1.00 50.29 O
326
+ ATOM 326 C VAL A 44 116.764 7.930 9.116 1.00 54.05 C
327
+ ATOM 327 CA VAL A 44 116.598 7.313 7.729 1.00 53.47 C
328
+ ATOM 328 CB VAL A 44 117.787 6.377 7.416 1.00 52.80 C
329
+ ATOM 329 CG1 VAL A 44 118.073 5.453 8.599 1.00 50.54 C
330
+ ATOM 330 CG2 VAL A 44 117.506 5.562 6.155 1.00 51.78 C
331
+ ATOM 331 N VAL A 44 116.470 8.369 6.730 1.00 53.56 N
332
+ ATOM 332 O VAL A 44 116.206 7.431 10.095 1.00 53.99 O
333
+ ATOM 333 C ASP A 45 116.433 10.228 11.086 1.00 56.01 C
334
+ ATOM 334 CA ASP A 45 117.736 9.696 10.491 1.00 55.00 C
335
+ ATOM 335 CB ASP A 45 118.753 10.832 10.351 1.00 53.34 C
336
+ ATOM 336 CG ASP A 45 120.175 10.335 10.162 1.00 52.15 C
337
+ ATOM 337 N ASP A 45 117.503 9.056 9.201 1.00 55.54 N
338
+ ATOM 338 O ASP A 45 116.339 10.440 12.296 1.00 55.72 O
339
+ ATOM 339 OD1 ASP A 45 120.443 9.140 10.418 1.00 52.80 O
340
+ ATOM 340 OD2 ASP A 45 121.036 11.144 9.756 1.00 52.76 O
341
+ ATOM 341 C THR A 46 113.274 9.827 11.286 1.00 57.06 C
342
+ ATOM 342 CA THR A 46 114.159 10.969 10.797 1.00 57.25 C
343
+ ATOM 343 CB THR A 46 113.404 11.789 9.734 1.00 55.13 C
344
+ ATOM 344 CG2 THR A 46 114.271 12.920 9.192 1.00 52.81 C
345
+ ATOM 345 N THR A 46 115.420 10.458 10.271 1.00 57.48 N
346
+ ATOM 346 O THR A 46 112.248 10.062 11.929 1.00 56.21 O
347
+ ATOM 347 OG1 THR A 46 113.029 10.927 8.652 1.00 50.84 O
348
+ ATOM 348 C LEU A 47 112.864 7.210 12.723 1.00 55.29 C
349
+ ATOM 349 CA LEU A 47 112.750 7.540 11.238 1.00 54.71 C
350
+ ATOM 350 CB LEU A 47 113.102 6.307 10.402 1.00 52.67 C
351
+ ATOM 351 CD1 LEU A 47 113.433 5.202 8.175 1.00 50.22 C
352
+ ATOM 352 CD2 LEU A 47 111.372 6.570 8.601 1.00 51.44 C
353
+ ATOM 353 CG LEU A 47 112.860 6.419 8.895 1.00 52.17 C
354
+ ATOM 354 N LEU A 47 113.617 8.660 10.887 1.00 54.47 N
355
+ ATOM 355 O LEU A 47 113.896 7.473 13.345 1.00 55.56 O
356
+ ATOM 356 C PRO A 48 112.998 5.127 14.865 1.00 59.73 C
357
+ ATOM 357 CA PRO A 48 111.916 6.195 14.727 1.00 58.66 C
358
+ ATOM 358 CB PRO A 48 110.531 5.609 15.011 1.00 55.96 C
359
+ ATOM 359 CD PRO A 48 110.471 6.575 12.781 1.00 54.92 C
360
+ ATOM 360 CG PRO A 48 109.639 6.217 13.979 1.00 54.02 C
361
+ ATOM 361 N PRO A 48 111.793 6.704 13.360 1.00 59.26 N
362
+ ATOM 362 O PRO A 48 113.268 4.390 13.914 1.00 58.72 O
363
+ ATOM 363 C GLN A 49 114.384 2.753 16.008 1.00 61.08 C
364
+ ATOM 364 CA GLN A 49 114.775 4.186 16.355 1.00 60.77 C
365
+ ATOM 365 CB GLN A 49 115.176 4.280 17.828 1.00 57.78 C
366
+ ATOM 366 CD GLN A 49 116.875 3.675 19.604 1.00 56.34 C
367
+ ATOM 367 CG GLN A 49 116.379 3.421 18.193 1.00 55.36 C
368
+ ATOM 368 N GLN A 49 113.687 5.114 16.060 1.00 60.93 N
369
+ ATOM 369 NE2 GLN A 49 118.002 3.065 19.955 1.00 47.91 N
370
+ ATOM 370 O GLN A 49 115.183 2.006 15.439 1.00 61.22 O
371
+ ATOM 371 OE1 GLN A 49 116.252 4.416 20.372 1.00 56.60 O
372
+ ATOM 372 C GLU A 50 112.679 0.692 14.676 1.00 58.38 C
373
+ ATOM 373 CA GLU A 50 112.702 1.039 16.161 1.00 60.27 C
374
+ ATOM 374 CB GLU A 50 111.314 0.827 16.773 1.00 56.38 C
375
+ ATOM 375 CD GLU A 50 109.568 -0.833 17.578 1.00 54.96 C
376
+ ATOM 376 CG GLU A 50 110.921 -0.637 16.913 1.00 53.63 C
377
+ ATOM 377 N GLU A 50 113.153 2.410 16.376 1.00 60.18 N
378
+ ATOM 378 O GLU A 50 113.058 -0.415 14.285 1.00 56.87 O
379
+ ATOM 379 OE1 GLU A 50 108.943 0.170 17.990 1.00 53.94 O
380
+ ATOM 380 OE2 GLU A 50 109.131 -2.001 17.690 1.00 51.63 O
381
+ ATOM 381 C THR A 51 113.513 1.364 11.849 1.00 55.99 C
382
+ ATOM 382 CA THR A 51 112.102 1.469 12.421 1.00 55.09 C
383
+ ATOM 383 CB THR A 51 111.352 2.626 11.735 1.00 54.28 C
384
+ ATOM 384 CG2 THR A 51 111.224 2.385 10.235 1.00 51.83 C
385
+ ATOM 385 N THR A 51 112.142 1.648 13.868 1.00 56.60 N
386
+ ATOM 386 O THR A 51 113.775 0.534 10.977 1.00 54.90 O
387
+ ATOM 387 OG1 THR A 51 110.041 2.740 12.302 1.00 50.43 O
388
+ ATOM 388 C ARG A 52 116.508 0.763 12.215 1.00 55.41 C
389
+ ATOM 389 CA ARG A 52 115.894 2.132 11.944 1.00 55.11 C
390
+ ATOM 390 CB ARG A 52 116.714 3.221 12.640 1.00 54.12 C
391
+ ATOM 391 CD ARG A 52 117.421 5.638 12.655 1.00 53.76 C
392
+ ATOM 392 CG ARG A 52 116.383 4.631 12.180 1.00 52.77 C
393
+ ATOM 393 CZ ARG A 52 117.359 6.974 14.735 1.00 49.22 C
394
+ ATOM 394 N ARG A 52 114.503 2.180 12.382 1.00 55.39 N
395
+ ATOM 395 NE ARG A 52 117.389 5.802 14.105 1.00 48.57 N
396
+ ATOM 396 NH1 ARG A 52 117.357 8.112 14.050 1.00 38.81 N
397
+ ATOM 397 NH2 ARG A 52 117.332 7.008 16.059 1.00 34.44 N
398
+ ATOM 398 O ARG A 52 117.192 0.201 11.357 1.00 55.23 O
399
+ ATOM 399 C ILE A 53 116.300 -2.113 12.830 1.00 56.40 C
400
+ ATOM 400 CA ILE A 53 116.845 -1.026 13.752 1.00 55.54 C
401
+ ATOM 401 CB ILE A 53 116.487 -1.342 15.222 1.00 53.26 C
402
+ ATOM 402 CD1 ILE A 53 116.850 -0.547 17.631 1.00 46.87 C
403
+ ATOM 403 CG1 ILE A 53 117.254 -0.411 16.170 1.00 45.96 C
404
+ ATOM 404 CG2 ILE A 53 116.776 -2.811 15.545 1.00 48.38 C
405
+ ATOM 405 N ILE A 53 116.324 0.274 13.343 1.00 56.78 N
406
+ ATOM 406 O ILE A 53 117.037 -3.010 12.413 1.00 55.28 O
407
+ ATOM 407 C ASN A 54 115.006 -3.000 10.261 1.00 53.43 C
408
+ ATOM 408 CA ASN A 54 114.385 -3.031 11.654 1.00 53.34 C
409
+ ATOM 409 CB ASN A 54 112.872 -2.818 11.565 1.00 51.92 C
410
+ ATOM 410 CG ASN A 54 112.147 -3.249 12.825 1.00 50.37 C
411
+ ATOM 411 N ASN A 54 114.991 -2.036 12.533 1.00 54.17 N
412
+ ATOM 412 ND2 ASN A 54 110.931 -2.747 13.010 1.00 45.49 N
413
+ ATOM 413 O ASN A 54 115.260 -4.050 9.668 1.00 52.17 O
414
+ ATOM 414 OD1 ASN A 54 112.675 -4.024 13.626 1.00 50.51 O
415
+ ATOM 415 C ILE A 55 117.262 -2.241 8.415 1.00 54.20 C
416
+ ATOM 416 CA ILE A 55 115.865 -1.625 8.402 1.00 53.92 C
417
+ ATOM 417 CB ILE A 55 115.939 -0.134 8.003 1.00 53.20 C
418
+ ATOM 418 CD1 ILE A 55 114.493 1.898 7.416 1.00 49.89 C
419
+ ATOM 419 CG1 ILE A 55 114.545 0.394 7.647 1.00 50.37 C
420
+ ATOM 420 CG2 ILE A 55 116.914 0.065 6.839 1.00 51.59 C
421
+ ATOM 421 N ILE A 55 115.237 -1.798 9.708 1.00 54.37 N
422
+ ATOM 422 O ILE A 55 117.661 -2.911 7.460 1.00 53.38 O
423
+ ATOM 423 C VAL A 56 119.343 -4.031 9.630 1.00 52.19 C
424
+ ATOM 424 CA VAL A 56 119.417 -2.506 9.637 1.00 51.53 C
425
+ ATOM 425 CB VAL A 56 120.106 -2.012 10.929 1.00 50.78 C
426
+ ATOM 426 CG1 VAL A 56 121.389 -2.800 11.191 1.00 45.43 C
427
+ ATOM 427 CG2 VAL A 56 120.404 -0.516 10.836 1.00 47.56 C
428
+ ATOM 428 N VAL A 56 118.077 -1.945 9.497 1.00 52.02 N
429
+ ATOM 429 O VAL A 56 120.120 -4.694 8.938 1.00 51.29 O
430
+ ATOM 430 C LYS A 57 118.030 -6.664 9.218 1.00 53.95 C
431
+ ATOM 431 CA LYS A 57 118.375 -6.038 10.567 1.00 53.15 C
432
+ ATOM 432 CB LYS A 57 117.316 -6.412 11.605 1.00 52.39 C
433
+ ATOM 433 CD LYS A 57 116.680 -6.629 14.031 1.00 50.68 C
434
+ ATOM 434 CE LYS A 57 117.119 -6.410 15.472 1.00 48.43 C
435
+ ATOM 435 CG LYS A 57 117.757 -6.195 13.045 1.00 50.35 C
436
+ ATOM 436 N LYS A 57 118.497 -4.588 10.458 1.00 54.49 N
437
+ ATOM 437 NZ LYS A 57 116.026 -6.730 16.439 1.00 45.33 N
438
+ ATOM 438 O LYS A 57 118.576 -7.707 8.854 1.00 52.61 O
439
+ ATOM 439 C LEU A 58 117.870 -6.456 6.241 1.00 49.68 C
440
+ ATOM 440 CA LEU A 58 116.699 -6.480 7.218 1.00 49.96 C
441
+ ATOM 441 CB LEU A 58 115.546 -5.634 6.672 1.00 48.80 C
442
+ ATOM 442 CD1 LEU A 58 114.173 -7.423 5.580 1.00 45.44 C
443
+ ATOM 443 CD2 LEU A 58 113.978 -5.045 4.803 1.00 46.56 C
444
+ ATOM 444 CG LEU A 58 114.915 -6.110 5.363 1.00 48.12 C
445
+ ATOM 445 N LEU A 58 117.109 -5.999 8.533 1.00 50.18 N
446
+ ATOM 446 O LEU A 58 118.087 -7.419 5.501 1.00 49.01 O
447
+ ATOM 447 C THR A 59 120.702 -6.310 5.673 1.00 51.28 C
448
+ ATOM 448 CA THR A 59 119.698 -5.205 5.349 1.00 50.64 C
449
+ ATOM 449 CB THR A 59 120.371 -3.831 5.521 1.00 50.20 C
450
+ ATOM 450 CG2 THR A 59 121.544 -3.669 4.560 1.00 48.33 C
451
+ ATOM 451 N THR A 59 118.512 -5.322 6.189 1.00 51.22 N
452
+ ATOM 452 O THR A 59 121.270 -6.924 4.767 1.00 50.39 O
453
+ ATOM 453 OG1 THR A 59 119.411 -2.799 5.262 1.00 44.62 O
454
+ ATOM 454 C GLU A 60 121.503 -8.880 6.793 1.00 49.61 C
455
+ ATOM 455 CA GLU A 60 121.948 -7.526 7.336 1.00 49.60 C
456
+ ATOM 456 CB GLU A 60 122.065 -7.583 8.862 1.00 48.34 C
457
+ ATOM 457 CD GLU A 60 123.337 -6.853 10.935 1.00 50.39 C
458
+ ATOM 458 CG GLU A 60 123.247 -6.804 9.418 1.00 47.28 C
459
+ ATOM 459 N GLU A 60 121.029 -6.467 6.931 1.00 49.57 N
460
+ ATOM 460 O GLU A 60 122.326 -9.663 6.313 1.00 48.73 O
461
+ ATOM 461 OE1 GLU A 60 122.414 -7.398 11.581 1.00 48.83 O
462
+ ATOM 462 OE2 GLU A 60 124.338 -6.340 11.482 1.00 45.98 O
463
+ ATOM 463 C LYS A 61 119.863 -10.645 5.014 1.00 46.76 C
464
+ ATOM 464 CA LYS A 61 119.698 -10.486 6.523 1.00 46.76 C
465
+ ATOM 465 CB LYS A 61 118.224 -10.628 6.906 1.00 45.51 C
466
+ ATOM 466 CD LYS A 61 116.517 -11.509 8.533 1.00 46.53 C
467
+ ATOM 467 CE LYS A 61 116.286 -12.112 9.913 1.00 39.78 C
468
+ ATOM 468 CG LYS A 61 117.997 -11.273 8.266 1.00 43.93 C
469
+ ATOM 469 N LYS A 61 120.224 -9.202 6.977 1.00 47.19 N
470
+ ATOM 470 NZ LYS A 61 114.839 -12.387 10.162 1.00 38.73 N
471
+ ATOM 471 O LYS A 61 120.219 -11.723 4.533 1.00 45.10 O
472
+ ATOM 472 C ILE A 62 121.155 -9.829 2.548 1.00 45.76 C
473
+ ATOM 473 CA ILE A 62 119.689 -9.543 2.865 1.00 45.56 C
474
+ ATOM 474 CB ILE A 62 119.255 -8.200 2.236 1.00 44.87 C
475
+ ATOM 475 CD1 ILE A 62 117.241 -6.647 1.925 1.00 40.81 C
476
+ ATOM 476 CG1 ILE A 62 117.736 -8.026 2.339 1.00 40.13 C
477
+ ATOM 477 CG2 ILE A 62 119.719 -8.111 0.778 1.00 41.50 C
478
+ ATOM 478 N ILE A 62 119.487 -9.546 4.309 1.00 46.09 N
479
+ ATOM 479 O ILE A 62 121.460 -10.655 1.684 1.00 44.42 O
480
+ ATOM 480 C LEU A 63 124.088 -10.556 3.291 1.00 41.73 C
481
+ ATOM 481 CA LEU A 63 123.547 -9.163 2.987 1.00 41.67 C
482
+ ATOM 482 CB LEU A 63 124.286 -8.120 3.827 1.00 40.58 C
483
+ ATOM 483 CD1 LEU A 63 124.724 -5.732 4.456 1.00 36.15 C
484
+ ATOM 484 CD2 LEU A 63 124.642 -6.396 2.037 1.00 38.39 C
485
+ ATOM 485 CG LEU A 63 124.079 -6.657 3.430 1.00 39.27 C
486
+ ATOM 486 N LEU A 63 122.111 -9.098 3.238 1.00 41.82 N
487
+ ATOM 487 O LEU A 63 125.092 -10.977 2.711 1.00 40.26 O
488
+ ATOM 488 C THR A 64 123.353 -13.704 4.009 1.00 42.19 C
489
+ ATOM 489 CA THR A 64 124.081 -12.567 4.720 1.00 42.52 C
490
+ ATOM 490 CB THR A 64 123.957 -12.749 6.245 1.00 40.48 C
491
+ ATOM 491 CG2 THR A 64 124.769 -11.696 6.992 1.00 36.14 C
492
+ ATOM 492 N THR A 64 123.556 -11.273 4.298 1.00 42.24 N
493
+ ATOM 493 O THR A 64 123.619 -14.879 4.271 1.00 40.14 O
494
+ ATOM 494 OG1 THR A 64 122.581 -12.633 6.624 1.00 32.88 O
495
+ ATOM 495 C SER A 65 122.489 -15.187 1.559 1.00 38.67 C
496
+ ATOM 496 CA SER A 65 121.586 -14.431 2.527 1.00 39.74 C
497
+ ATOM 497 CB SER A 65 120.386 -13.857 1.774 1.00 36.76 C
498
+ ATOM 498 N SER A 65 122.316 -13.369 3.212 1.00 38.65 N
499
+ ATOM 499 O SER A 65 123.320 -14.583 0.877 1.00 37.48 O
500
+ ATOM 500 OG SER A 65 119.791 -14.843 0.947 1.00 30.57 O
501
+ ATOM 501 C PRO A 66 122.953 -16.914 -0.740 1.00 35.83 C
502
+ ATOM 502 CA PRO A 66 123.361 -17.240 0.695 1.00 35.97 C
503
+ ATOM 503 CB PRO A 66 123.001 -18.685 1.051 1.00 32.98 C
504
+ ATOM 504 CD PRO A 66 121.860 -17.116 2.518 1.00 33.16 C
505
+ ATOM 505 CG PRO A 66 122.091 -18.572 2.230 1.00 31.13 C
506
+ ATOM 506 N PRO A 66 122.621 -16.454 1.686 1.00 36.09 N
507
+ ATOM 507 O PRO A 66 123.715 -17.172 -1.676 1.00 33.04 O
508
+ ATOM 508 C LEU A 67 121.854 -14.928 -2.807 1.00 30.82 C
509
+ ATOM 509 CA LEU A 67 121.104 -16.162 -2.317 1.00 31.25 C
510
+ ATOM 510 CB LEU A 67 119.600 -15.883 -2.294 1.00 27.99 C
511
+ ATOM 511 CD1 LEU A 67 117.344 -16.740 -1.611 1.00 23.95 C
512
+ ATOM 512 CD2 LEU A 67 118.485 -17.688 -3.635 1.00 25.35 C
513
+ ATOM 513 CG LEU A 67 118.684 -17.108 -2.239 1.00 27.03 C
514
+ ATOM 514 N LEU A 67 121.570 -16.561 -0.993 1.00 30.91 N
515
+ ATOM 515 O LEU A 67 121.948 -14.692 -4.014 1.00 28.54 O
516
+ ATOM 516 C CYS A 68 124.727 -13.710 -2.718 1.00 29.64 C
517
+ ATOM 517 CA CYS A 68 123.356 -13.151 -2.355 1.00 31.74 C
518
+ ATOM 518 CB CYS A 68 123.496 -12.114 -1.241 1.00 27.78 C
519
+ ATOM 519 N CYS A 68 122.448 -14.218 -1.951 1.00 29.75 N
520
+ ATOM 520 O CYS A 68 125.668 -12.951 -2.955 1.00 27.48 O
521
+ ATOM 521 SG CYS A 68 121.984 -11.176 -0.927 1.00 19.86 S
522
+ TER 522 CYS A 68
523
+ ATOM 522 C ILE B 606 127.810 -8.800 -8.080 1.00 28.70 C
524
+ ATOM 523 CA ILE B 606 127.160 -10.045 -8.679 1.00 30.75 C
525
+ ATOM 524 CB ILE B 606 127.144 -11.191 -7.643 1.00 27.46 C
526
+ ATOM 525 CD1 ILE B 606 126.620 -13.686 -7.373 1.00 25.66 C
527
+ ATOM 526 CG1 ILE B 606 126.483 -12.440 -8.238 1.00 25.86 C
528
+ ATOM 527 CG2 ILE B 606 126.428 -10.752 -6.362 1.00 26.67 C
529
+ ATOM 528 N ILE B 606 127.868 -10.434 -9.894 1.00 28.25 N
530
+ ATOM 529 O ILE B 606 129.027 -8.760 -7.882 1.00 28.74 O
531
+ ATOM 530 C CYS B 607 128.005 -6.024 -6.409 1.00 30.16 C
532
+ ATOM 531 CA CYS B 607 127.748 -6.308 -7.883 1.00 34.04 C
533
+ ATOM 532 CB CYS B 607 126.937 -5.168 -8.498 1.00 29.53 C
534
+ ATOM 533 N CYS B 607 127.056 -7.580 -8.058 1.00 29.69 N
535
+ ATOM 534 O CYS B 607 127.069 -5.781 -5.646 1.00 29.38 O
536
+ ATOM 535 SG CYS B 607 127.919 -4.038 -9.508 1.00 20.28 S
537
+ ATOM 536 C PRO B 608 129.035 -4.783 -3.975 1.00 38.16 C
538
+ ATOM 537 CA PRO B 608 129.238 -6.280 -4.191 1.00 37.77 C
539
+ ATOM 538 CB PRO B 608 130.723 -6.645 -4.133 1.00 36.57 C
540
+ ATOM 539 CD PRO B 608 129.781 -7.295 -6.279 1.00 36.79 C
541
+ ATOM 540 CG PRO B 608 130.969 -7.444 -5.372 1.00 34.86 C
542
+ ATOM 541 N PRO B 608 128.834 -6.719 -5.529 1.00 38.15 N
543
+ ATOM 542 O PRO B 608 128.709 -4.353 -2.866 1.00 36.12 O
544
+ ATOM 543 C GLY B 609 127.740 -2.089 -4.569 1.00 38.68 C
545
+ ATOM 544 CA GLY B 609 129.138 -2.572 -4.908 1.00 37.57 C
546
+ ATOM 545 N GLY B 609 129.236 -4.020 -5.002 1.00 38.66 N
547
+ ATOM 546 O GLY B 609 127.575 -1.139 -3.801 1.00 36.76 O
548
+ ATOM 547 C PHE B 610 125.054 -2.509 -3.367 1.00 43.88 C
549
+ ATOM 548 CA PHE B 610 125.293 -2.266 -4.853 1.00 43.41 C
550
+ ATOM 549 CB PHE B 610 124.278 -3.057 -5.684 1.00 42.67 C
551
+ ATOM 550 CD1 PHE B 610 122.217 -1.613 -5.710 1.00 38.03 C
552
+ ATOM 551 CD2 PHE B 610 122.127 -3.706 -4.557 1.00 39.52 C
553
+ ATOM 552 CE1 PHE B 610 120.892 -1.361 -5.364 1.00 39.73 C
554
+ ATOM 553 CE2 PHE B 610 120.802 -3.460 -4.208 1.00 39.73 C
555
+ ATOM 554 CG PHE B 610 122.846 -2.786 -5.309 1.00 41.09 C
556
+ ATOM 555 CZ PHE B 610 120.186 -2.287 -4.612 1.00 40.70 C
557
+ ATOM 556 N PHE B 610 126.655 -2.632 -5.224 1.00 43.92 N
558
+ ATOM 557 O PHE B 610 124.461 -1.671 -2.684 1.00 42.51 O
559
+ ATOM 558 C LEU B 611 125.966 -3.108 -0.595 1.00 43.89 C
560
+ ATOM 559 CA LEU B 611 125.266 -4.120 -1.497 1.00 44.09 C
561
+ ATOM 560 CB LEU B 611 125.827 -5.521 -1.243 1.00 43.09 C
562
+ ATOM 561 CD1 LEU B 611 125.768 -7.985 -1.706 1.00 39.22 C
563
+ ATOM 562 CD2 LEU B 611 123.730 -6.830 -0.804 1.00 40.51 C
564
+ ATOM 563 CG LEU B 611 124.957 -6.693 -1.700 1.00 42.10 C
565
+ ATOM 564 N LEU B 611 125.417 -3.756 -2.902 1.00 43.76 N
566
+ ATOM 565 O LEU B 611 125.447 -2.752 0.465 1.00 42.40 O
567
+ ATOM 566 C GLN B 612 127.091 -0.395 -0.255 1.00 42.04 C
568
+ ATOM 567 CA GLN B 612 127.856 -1.716 -0.262 1.00 41.76 C
569
+ ATOM 568 CB GLN B 612 129.244 -1.515 -0.873 1.00 41.02 C
570
+ ATOM 569 CD GLN B 612 131.591 -2.418 -1.166 1.00 42.15 C
571
+ ATOM 570 CG GLN B 612 130.256 -2.576 -0.462 1.00 39.50 C
572
+ ATOM 571 N GLN B 612 127.120 -2.746 -0.987 1.00 42.03 N
573
+ ATOM 572 NE2 GLN B 612 132.499 -3.359 -0.932 1.00 35.50 N
574
+ ATOM 573 O GLN B 612 127.076 0.315 0.754 1.00 40.19 O
575
+ ATOM 574 OE1 GLN B 612 131.803 -1.460 -1.915 1.00 41.94 O
576
+ ATOM 575 C VAL B 613 124.495 0.951 -0.460 1.00 43.77 C
577
+ ATOM 576 CA VAL B 613 125.671 1.097 -1.422 1.00 43.15 C
578
+ ATOM 577 CB VAL B 613 125.160 1.430 -2.842 1.00 42.43 C
579
+ ATOM 578 CG1 VAL B 613 124.141 2.566 -2.796 1.00 37.95 C
580
+ ATOM 579 CG2 VAL B 613 126.328 1.793 -3.758 1.00 39.18 C
581
+ ATOM 580 N VAL B 613 126.471 -0.124 -1.414 1.00 43.80 N
582
+ ATOM 581 O VAL B 613 124.226 1.847 0.342 1.00 41.99 O
583
+ ATOM 582 C LEU B 614 123.077 -0.328 1.708 1.00 49.83 C
584
+ ATOM 583 CA LEU B 614 122.617 -0.393 0.256 1.00 49.74 C
585
+ ATOM 584 CB LEU B 614 121.924 -1.731 -0.013 1.00 49.11 C
586
+ ATOM 585 CD1 LEU B 614 119.674 -1.792 -1.117 1.00 46.08 C
587
+ ATOM 586 CD2 LEU B 614 120.032 -2.980 1.065 1.00 47.30 C
588
+ ATOM 587 CG LEU B 614 120.412 -1.771 0.217 1.00 48.63 C
589
+ ATOM 588 N LEU B 614 123.741 -0.207 -0.655 1.00 49.70 N
590
+ ATOM 589 O LEU B 614 122.445 0.331 2.536 1.00 49.20 O
591
+ ATOM 590 C GLU B 615 125.009 0.417 3.789 1.00 46.73 C
592
+ ATOM 591 CA GLU B 615 124.677 -1.022 3.406 1.00 46.28 C
593
+ ATOM 592 CB GLU B 615 125.929 -1.897 3.513 1.00 45.70 C
594
+ ATOM 593 CD GLU B 615 127.405 -3.334 4.999 1.00 47.39 C
595
+ ATOM 594 CG GLU B 615 126.211 -2.396 4.923 1.00 44.57 C
596
+ ATOM 595 N GLU B 615 124.115 -1.094 2.060 1.00 46.57 N
597
+ ATOM 596 O GLU B 615 124.712 0.852 4.904 1.00 45.49 O
598
+ ATOM 597 OE1 GLU B 615 128.058 -3.572 3.957 1.00 46.56 O
599
+ ATOM 598 OE2 GLU B 615 127.690 -3.836 6.109 1.00 43.21 O
600
+ ATOM 599 C ALA B 616 124.975 3.294 3.347 1.00 42.88 C
601
+ ATOM 600 CA ALA B 616 126.202 2.406 3.155 1.00 42.13 C
602
+ ATOM 601 CB ALA B 616 127.070 2.942 2.020 1.00 40.88 C
603
+ ATOM 602 N ALA B 616 125.812 1.024 2.890 1.00 42.92 N
604
+ ATOM 603 O ALA B 616 124.952 4.146 4.238 1.00 40.88 O
605
+ ATOM 604 C LEU B 617 122.146 3.655 3.864 1.00 44.37 C
606
+ ATOM 605 CA LEU B 617 122.866 3.848 2.534 1.00 44.11 C
607
+ ATOM 606 CB LEU B 617 121.912 3.547 1.374 1.00 42.79 C
608
+ ATOM 607 CD1 LEU B 617 121.520 3.476 -1.101 1.00 38.12 C
609
+ ATOM 608 CD2 LEU B 617 121.917 5.675 0.042 1.00 39.70 C
610
+ ATOM 609 CG LEU B 617 122.256 4.188 0.029 1.00 41.34 C
611
+ ATOM 610 N LEU B 617 124.049 2.998 2.455 1.00 44.34 N
612
+ ATOM 611 O LEU B 617 121.693 4.625 4.475 1.00 43.03 O
613
+ ATOM 612 C LEU B 618 121.941 2.278 6.689 1.00 44.07 C
614
+ ATOM 613 CA LEU B 618 121.202 2.162 5.360 1.00 43.99 C
615
+ ATOM 614 CB LEU B 618 120.592 0.765 5.222 1.00 42.73 C
616
+ ATOM 615 CD1 LEU B 618 119.226 -0.888 3.923 1.00 38.75 C
617
+ ATOM 616 CD2 LEU B 618 118.267 1.361 4.490 1.00 40.58 C
618
+ ATOM 617 CG LEU B 618 119.534 0.591 4.132 1.00 41.50 C
619
+ ATOM 618 N LEU B 618 122.096 2.442 4.242 1.00 44.02 N
620
+ ATOM 619 O LEU B 618 121.348 2.654 7.703 1.00 42.86 O
621
+ ATOM 620 C LEU B 619 124.628 3.346 8.257 1.00 39.47 C
622
+ ATOM 621 CA LEU B 619 124.000 1.977 8.022 1.00 38.76 C
623
+ ATOM 622 CB LEU B 619 125.084 0.895 8.041 1.00 36.86 C
624
+ ATOM 623 CD1 LEU B 619 125.773 -1.509 7.859 1.00 30.71 C
625
+ ATOM 624 CD2 LEU B 619 123.829 -0.869 9.310 1.00 33.63 C
626
+ ATOM 625 CG LEU B 619 124.596 -0.554 8.031 1.00 35.15 C
627
+ ATOM 626 N LEU B 619 123.271 1.947 6.759 1.00 39.42 N
628
+ ATOM 627 O LEU B 619 125.078 3.646 9.364 1.00 37.70 O
629
+ ATOM 628 C GLY B 620 126.367 5.877 7.543 1.00 38.27 C
630
+ ATOM 629 CA GLY B 620 124.862 5.699 7.595 1.00 37.29 C
631
+ ATOM 630 N GLY B 620 124.442 4.318 7.415 1.00 38.15 N
632
+ ATOM 631 O GLY B 620 126.889 6.916 7.951 1.00 35.63 O
633
+ ATOM 632 C SER B 621 129.082 5.884 5.885 1.00 35.04 C
634
+ ATOM 633 CA SER B 621 128.575 5.189 7.145 1.00 33.93 C
635
+ ATOM 634 CB SER B 621 129.340 3.883 7.359 1.00 32.02 C
636
+ ATOM 635 N SER B 621 127.141 4.937 7.068 1.00 34.84 N
637
+ ATOM 636 O SER B 621 128.937 5.360 4.779 1.00 33.25 O
638
+ ATOM 637 OG SER B 621 129.453 3.161 6.144 1.00 29.09 O
639
+ ATOM 638 C GLU B 622 130.751 7.545 4.032 1.00 30.87 C
640
+ ATOM 639 CA GLU B 622 129.523 8.154 4.703 1.00 32.25 C
641
+ ATOM 640 CB GLU B 622 129.871 9.524 5.292 1.00 28.39 C
642
+ ATOM 641 CD GLU B 622 129.213 11.964 5.546 1.00 32.65 C
643
+ ATOM 642 CG GLU B 622 128.816 10.590 5.032 1.00 27.50 C
644
+ ATOM 643 N GLU B 622 128.993 7.271 5.737 1.00 30.91 N
645
+ ATOM 644 O GLU B 622 130.957 7.716 2.829 1.00 29.12 O
646
+ ATOM 645 OE1 GLU B 622 130.297 12.093 6.159 1.00 35.51 O
647
+ ATOM 646 OE2 GLU B 622 128.434 12.921 5.335 1.00 29.25 O
648
+ ATOM 647 C SER B 623 132.824 5.472 3.307 1.00 33.41 C
649
+ ATOM 648 CA SER B 623 132.996 6.591 4.328 1.00 33.54 C
650
+ ATOM 649 CB SER B 623 133.909 6.122 5.462 1.00 29.82 C
651
+ ATOM 650 N SER B 623 131.708 7.029 4.856 1.00 33.39 N
652
+ ATOM 651 O SER B 623 133.624 5.343 2.378 1.00 31.06 O
653
+ ATOM 652 OG SER B 623 133.181 5.366 6.413 1.00 24.70 O
654
+ ATOM 653 C ASN B 624 130.810 4.034 1.098 1.00 35.21 C
655
+ ATOM 654 CA ASN B 624 131.455 3.664 2.431 1.00 35.46 C
656
+ ATOM 655 CB ASN B 624 130.638 2.579 3.135 1.00 33.11 C
657
+ ATOM 656 CG ASN B 624 131.505 1.599 3.900 1.00 31.05 C
658
+ ATOM 657 N ASN B 624 131.607 4.831 3.294 1.00 35.11 N
659
+ ATOM 658 ND2 ASN B 624 130.878 0.778 4.735 1.00 24.77 N
660
+ ATOM 659 O ASN B 624 131.000 3.339 0.099 1.00 33.47 O
661
+ ATOM 660 OD1 ASN B 624 132.728 1.580 3.743 1.00 30.92 O
662
+ ATOM 661 C TYR B 625 130.644 5.564 -1.520 1.00 34.53 C
663
+ ATOM 662 CA TYR B 625 129.638 5.570 -0.375 1.00 35.62 C
664
+ ATOM 663 CB TYR B 625 128.933 6.928 -0.305 1.00 34.10 C
665
+ ATOM 664 CD1 TYR B 625 126.459 6.469 -0.529 1.00 30.29 C
666
+ ATOM 665 CD2 TYR B 625 127.292 7.186 1.592 1.00 32.71 C
667
+ ATOM 666 CE1 TYR B 625 125.170 6.406 -0.010 1.00 29.75 C
668
+ ATOM 667 CE2 TYR B 625 126.007 7.128 2.122 1.00 33.08 C
669
+ ATOM 668 CG TYR B 625 127.537 6.860 0.263 1.00 33.69 C
670
+ ATOM 669 CZ TYR B 625 124.955 6.736 1.315 1.00 30.67 C
671
+ ATOM 670 N TYR B 625 130.289 5.265 0.894 1.00 34.54 N
672
+ ATOM 671 O TYR B 625 130.414 4.930 -2.553 1.00 33.87 O
673
+ ATOM 672 OH TYR B 625 123.680 6.676 1.834 1.00 21.40 O
674
+ ATOM 673 C GLU B 626 133.131 5.343 -2.897 1.00 32.24 C
675
+ ATOM 674 CA GLU B 626 132.489 6.663 -2.477 1.00 32.60 C
676
+ ATOM 675 CB GLU B 626 133.572 7.668 -2.077 1.00 29.73 C
677
+ ATOM 676 CD GLU B 626 134.543 9.996 -2.383 1.00 33.46 C
678
+ ATOM 677 CG GLU B 626 133.471 9.002 -2.803 1.00 28.64 C
679
+ ATOM 678 N GLU B 626 131.542 6.464 -1.385 1.00 32.30 N
680
+ ATOM 679 O GLU B 626 133.267 5.064 -4.091 1.00 30.14 O
681
+ ATOM 680 OE1 GLU B 626 135.326 9.689 -1.456 1.00 36.75 O
682
+ ATOM 681 OE2 GLU B 626 134.598 11.091 -2.985 1.00 32.01 O
683
+ ATOM 682 C ALA B 627 133.168 2.268 -2.846 1.00 37.57 C
684
+ ATOM 683 CA ALA B 627 134.164 3.264 -2.260 1.00 36.83 C
685
+ ATOM 684 CB ALA B 627 134.821 2.682 -1.011 1.00 35.35 C
686
+ ATOM 685 N ALA B 627 133.515 4.535 -1.950 1.00 37.72 N
687
+ ATOM 686 O ALA B 627 133.513 1.485 -3.733 1.00 35.49 O
688
+ ATOM 687 C ALA B 628 130.558 1.778 -4.307 1.00 38.19 C
689
+ ATOM 688 CA ALA B 628 130.943 1.380 -2.885 1.00 36.81 C
690
+ ATOM 689 CB ALA B 628 129.706 1.363 -1.989 1.00 36.70 C
691
+ ATOM 690 N ALA B 628 131.951 2.286 -2.342 1.00 38.20 N
692
+ ATOM 691 O ALA B 628 130.205 0.923 -5.123 1.00 36.39 O
693
+ ATOM 692 C LEU B 629 131.145 3.355 -7.073 1.00 35.96 C
694
+ ATOM 693 CA LEU B 629 130.070 3.457 -5.995 1.00 35.77 C
695
+ ATOM 694 CB LEU B 629 129.562 4.898 -5.899 1.00 34.39 C
696
+ ATOM 695 CD1 LEU B 629 128.077 6.591 -4.797 1.00 29.08 C
697
+ ATOM 696 CD2 LEU B 629 127.075 4.560 -5.880 1.00 32.27 C
698
+ ATOM 697 CG LEU B 629 128.270 5.111 -5.109 1.00 33.66 C
699
+ ATOM 698 N LEU B 629 130.583 3.009 -4.706 1.00 35.74 N
700
+ ATOM 699 O LEU B 629 130.837 3.385 -8.267 1.00 34.70 O
701
+ ATOM 700 C LYS B 630 133.414 2.817 -8.984 1.00 35.31 C
702
+ ATOM 701 CA LYS B 630 133.414 3.757 -7.781 1.00 35.42 C
703
+ ATOM 702 CB LYS B 630 134.801 3.786 -7.138 1.00 32.01 C
704
+ ATOM 703 CD LYS B 630 136.671 5.163 -6.165 1.00 34.73 C
705
+ ATOM 704 CE LYS B 630 137.108 6.548 -5.707 1.00 25.91 C
706
+ ATOM 705 CG LYS B 630 135.223 5.160 -6.639 1.00 30.44 C
707
+ ATOM 706 N LYS B 630 132.404 3.359 -6.805 1.00 35.31 N
708
+ ATOM 707 NZ LYS B 630 138.522 6.550 -5.226 1.00 26.74 N
709
+ ATOM 708 O LYS B 630 133.511 3.266 -10.129 1.00 33.05 O
710
+ ATOM 709 C PRO B 631 131.808 0.238 -10.616 1.00 35.92 C
711
+ ATOM 710 CA PRO B 631 133.176 0.699 -10.120 1.00 36.57 C
712
+ ATOM 711 CB PRO B 631 134.088 -0.498 -9.841 1.00 32.60 C
713
+ ATOM 712 CD PRO B 631 133.645 0.754 -7.804 1.00 34.38 C
714
+ ATOM 713 CG PRO B 631 134.392 -0.414 -8.380 1.00 30.23 C
715
+ ATOM 714 N PRO B 631 133.110 1.381 -8.826 1.00 35.72 N
716
+ ATOM 715 O PRO B 631 131.704 -0.792 -11.286 1.00 34.38 O
717
+ ATOM 716 C PHE B 632 129.500 0.862 -12.613 1.00 34.95 C
718
+ ATOM 717 CA PHE B 632 129.495 0.561 -11.119 1.00 35.90 C
719
+ ATOM 718 CB PHE B 632 128.295 1.238 -10.451 1.00 33.42 C
720
+ ATOM 719 CD1 PHE B 632 127.204 -0.433 -8.921 1.00 29.58 C
721
+ ATOM 720 CD2 PHE B 632 128.471 1.345 -7.947 1.00 32.73 C
722
+ ATOM 721 CE1 PHE B 632 126.914 -0.929 -7.652 1.00 30.68 C
723
+ ATOM 722 CE2 PHE B 632 128.184 0.856 -6.674 1.00 33.12 C
724
+ ATOM 723 CG PHE B 632 127.984 0.706 -9.079 1.00 32.10 C
725
+ ATOM 724 CZ PHE B 632 127.405 -0.280 -6.529 1.00 30.80 C
726
+ ATOM 725 N PHE B 632 130.742 0.996 -10.500 1.00 34.84 N
727
+ ATOM 726 O PHE B 632 129.964 1.923 -13.037 1.00 34.16 O
728
+ ATOM 727 C ASN B 633 127.403 -0.201 -14.611 1.00 35.60 C
729
+ ATOM 728 CA ASN B 633 128.925 -0.211 -14.712 1.00 36.12 C
730
+ ATOM 729 CB ASN B 633 129.394 -1.400 -15.553 1.00 33.30 C
731
+ ATOM 730 CG ASN B 633 129.201 -1.176 -17.040 1.00 32.08 C
732
+ ATOM 731 N ASN B 633 129.550 -0.238 -13.394 1.00 35.43 N
733
+ ATOM 732 ND2 ASN B 633 129.769 -2.060 -17.852 1.00 20.17 N
734
+ ATOM 733 O ASN B 633 126.798 -1.187 -14.185 1.00 34.29 O
735
+ ATOM 734 OD1 ASN B 633 128.548 -0.215 -17.456 1.00 29.81 O
736
+ ATOM 735 C PRO B 634 124.307 0.312 -14.653 1.00 36.54 C
737
+ ATOM 736 CA PRO B 634 125.305 1.273 -14.011 1.00 36.65 C
738
+ ATOM 737 CB PRO B 634 125.071 2.707 -14.496 1.00 34.03 C
739
+ ATOM 738 CD PRO B 634 127.304 1.941 -15.081 1.00 37.16 C
740
+ ATOM 739 CG PRO B 634 126.342 3.090 -15.183 1.00 32.04 C
741
+ ATOM 740 N PRO B 634 126.688 1.003 -14.412 1.00 36.44 N
742
+ ATOM 741 O PRO B 634 123.400 -0.184 -13.980 1.00 34.83 O
743
+ ATOM 742 C ALA B 635 123.176 -2.131 -16.233 1.00 36.94 C
744
+ ATOM 743 CA ALA B 635 123.246 -0.634 -16.521 1.00 36.21 C
745
+ ATOM 744 CB ALA B 635 123.299 -0.386 -18.026 1.00 34.14 C
746
+ ATOM 745 N ALA B 635 124.400 -0.026 -15.864 1.00 37.07 N
747
+ ATOM 746 O ALA B 635 122.127 -2.647 -15.841 1.00 34.99 O
748
+ ATOM 747 C SER B 636 124.197 -4.703 -14.744 1.00 40.62 C
749
+ ATOM 748 CA SER B 636 124.151 -4.360 -16.229 1.00 40.38 C
750
+ ATOM 749 CB SER B 636 125.311 -5.041 -16.955 1.00 38.45 C
751
+ ATOM 750 N SER B 636 124.194 -2.916 -16.439 1.00 40.82 N
752
+ ATOM 751 O SER B 636 123.486 -5.599 -14.287 1.00 38.36 O
753
+ ATOM 752 OG SER B 636 126.556 -4.591 -16.449 1.00 33.38 O
754
+ ATOM 753 C ASP B 637 123.852 -3.891 -11.800 1.00 42.16 C
755
+ ATOM 754 CA ASP B 637 125.141 -4.288 -12.517 1.00 41.99 C
756
+ ATOM 755 CB ASP B 637 126.329 -3.532 -11.920 1.00 40.90 C
757
+ ATOM 756 CG ASP B 637 127.667 -4.169 -12.253 1.00 39.09 C
758
+ ATOM 757 N ASP B 637 125.043 -4.038 -13.952 1.00 42.25 N
759
+ ATOM 758 O ASP B 637 123.362 -4.623 -10.939 1.00 40.50 O
760
+ ATOM 759 OD1 ASP B 637 127.692 -5.335 -12.700 1.00 39.15 O
761
+ ATOM 760 OD2 ASP B 637 128.705 -3.500 -12.064 1.00 35.76 O
762
+ ATOM 761 C LEU B 638 120.799 -3.325 -11.891 1.00 39.45 C
763
+ ATOM 762 CA LEU B 638 121.969 -2.410 -11.547 1.00 39.69 C
764
+ ATOM 763 CB LEU B 638 121.632 -0.966 -11.929 1.00 38.49 C
765
+ ATOM 764 CD1 LEU B 638 122.561 1.362 -11.896 1.00 34.29 C
766
+ ATOM 765 CD2 LEU B 638 121.320 0.480 -9.901 1.00 36.35 C
767
+ ATOM 766 CG LEU B 638 122.250 0.128 -11.056 1.00 37.63 C
768
+ ATOM 767 N LEU B 638 123.186 -2.847 -12.223 1.00 39.23 N
769
+ ATOM 768 O LEU B 638 119.977 -3.640 -11.027 1.00 38.20 O
770
+ ATOM 769 C GLN B 639 119.793 -5.943 -12.667 1.00 43.30 C
771
+ ATOM 770 CA GLN B 639 119.671 -4.684 -13.520 1.00 42.87 C
772
+ ATOM 771 CB GLN B 639 119.744 -5.044 -15.004 1.00 41.35 C
773
+ ATOM 772 CD GLN B 639 118.490 -5.787 -17.074 1.00 43.70 C
774
+ ATOM 773 CG GLN B 639 118.437 -5.582 -15.572 1.00 39.69 C
775
+ ATOM 774 N GLN B 639 120.706 -3.714 -13.176 1.00 43.10 N
776
+ ATOM 775 NE2 GLN B 639 117.389 -6.262 -17.647 1.00 35.14 N
777
+ ATOM 776 O GLN B 639 118.792 -6.456 -12.161 1.00 41.47 O
778
+ ATOM 777 OE1 GLN B 639 119.512 -5.520 -17.715 1.00 42.26 O
779
+ ATOM 778 C ASN B 640 120.856 -7.438 -10.364 1.00 45.62 C
780
+ ATOM 779 CA ASN B 640 121.213 -7.680 -11.828 1.00 45.53 C
781
+ ATOM 780 CB ASN B 640 122.659 -8.166 -11.948 1.00 44.20 C
782
+ ATOM 781 CG ASN B 640 122.904 -8.963 -13.214 1.00 42.81 C
783
+ ATOM 782 N ASN B 640 121.006 -6.483 -12.635 1.00 45.58 N
784
+ ATOM 783 ND2 ASN B 640 124.170 -9.224 -13.515 1.00 34.52 N
785
+ ATOM 784 O ASN B 640 120.195 -8.267 -9.736 1.00 43.87 O
786
+ ATOM 785 OD1 ASN B 640 121.963 -9.339 -13.918 1.00 43.05 O
787
+ ATOM 786 C ALA B 641 119.507 -5.897 -8.213 1.00 47.17 C
788
+ ATOM 787 CA ALA B 641 121.016 -5.941 -8.445 1.00 46.54 C
789
+ ATOM 788 CB ALA B 641 121.641 -4.588 -8.112 1.00 45.88 C
790
+ ATOM 789 N ALA B 641 121.324 -6.319 -9.822 1.00 47.04 N
791
+ ATOM 790 O ALA B 641 119.015 -6.400 -7.201 1.00 45.83 O
792
+ ATOM 791 C GLY B 642 116.631 -6.475 -8.933 1.00 47.86 C
793
+ ATOM 792 CA GLY B 642 117.290 -5.110 -8.979 1.00 46.04 C
794
+ ATOM 793 N GLY B 642 118.737 -5.177 -9.101 1.00 47.28 N
795
+ ATOM 794 O GLY B 642 115.732 -6.710 -8.122 1.00 46.43 O
796
+ ATOM 795 C THR B 643 116.611 -9.355 -8.652 1.00 51.08 C
797
+ ATOM 796 CA THR B 643 116.378 -8.620 -9.968 1.00 50.32 C
798
+ ATOM 797 CB THR B 643 116.958 -9.445 -11.131 1.00 49.55 C
799
+ ATOM 798 CG2 THR B 643 116.321 -10.830 -11.194 1.00 46.87 C
800
+ ATOM 799 N THR B 643 116.962 -7.283 -9.924 1.00 50.84 N
801
+ ATOM 800 O THR B 643 115.699 -9.992 -8.120 1.00 49.74 O
802
+ ATOM 801 OG1 THR B 643 116.709 -8.761 -12.366 1.00 43.69 O
803
+ ATOM 802 C GLN B 644 117.342 -9.482 -5.782 1.00 48.42 C
804
+ ATOM 803 CA GLN B 644 118.091 -10.033 -6.991 1.00 48.95 C
805
+ ATOM 804 CB GLN B 644 119.597 -10.022 -6.727 1.00 47.35 C
806
+ ATOM 805 CD GLN B 644 121.754 -11.272 -7.166 1.00 50.30 C
807
+ ATOM 806 CG GLN B 644 120.401 -10.856 -7.714 1.00 46.89 C
808
+ ATOM 807 N GLN B 644 117.776 -9.273 -8.197 1.00 48.31 N
809
+ ATOM 808 NE2 GLN B 644 122.599 -11.825 -8.030 1.00 41.58 N
810
+ ATOM 809 O GLN B 644 116.861 -10.245 -4.942 1.00 47.68 O
811
+ ATOM 810 OE1 GLN B 644 122.037 -11.097 -5.977 1.00 48.53 O
812
+ ATOM 811 C LEU B 645 115.194 -8.093 -4.565 1.00 51.21 C
813
+ ATOM 812 CA LEU B 645 116.637 -7.600 -4.521 1.00 51.16 C
814
+ ATOM 813 CB LEU B 645 116.669 -6.072 -4.610 1.00 50.32 C
815
+ ATOM 814 CD1 LEU B 645 116.882 -5.541 -2.168 1.00 47.47 C
816
+ ATOM 815 CD2 LEU B 645 115.962 -3.823 -3.748 1.00 48.59 C
817
+ ATOM 816 CG LEU B 645 116.059 -5.311 -3.431 1.00 50.36 C
818
+ ATOM 817 N LEU B 645 117.422 -8.191 -5.599 1.00 50.83 N
819
+ ATOM 818 O LEU B 645 114.612 -8.416 -3.527 1.00 50.92 O
820
+ ATOM 819 C LYS B 646 113.169 -9.962 -5.343 1.00 53.36 C
821
+ ATOM 820 CA LYS B 646 113.262 -8.551 -5.914 1.00 52.47 C
822
+ ATOM 821 CB LYS B 646 112.818 -8.547 -7.379 1.00 51.79 C
823
+ ATOM 822 CD LYS B 646 110.984 -8.940 -9.057 1.00 51.80 C
824
+ ATOM 823 CE LYS B 646 109.615 -9.560 -9.299 1.00 46.50 C
825
+ ATOM 824 CG LYS B 646 111.405 -9.065 -7.598 1.00 50.65 C
826
+ ATOM 825 N LYS B 646 114.617 -8.020 -5.789 1.00 52.79 N
827
+ ATOM 826 NZ LYS B 646 108.634 -8.556 -9.812 1.00 42.35 N
828
+ ATOM 827 O LYS B 646 112.228 -10.282 -4.615 1.00 52.80 O
829
+ ATOM 828 C ARG B 647 114.033 -12.250 -3.769 1.00 53.03 C
830
+ ATOM 829 CA ARG B 647 113.985 -12.215 -5.292 1.00 52.20 C
831
+ ATOM 830 CB ARG B 647 115.127 -13.052 -5.872 1.00 50.75 C
832
+ ATOM 831 CD ARG B 647 116.050 -14.343 -7.827 1.00 50.07 C
833
+ ATOM 832 CG ARG B 647 114.903 -13.488 -7.311 1.00 48.93 C
834
+ ATOM 833 CZ ARG B 647 116.760 -15.360 -9.967 1.00 47.36 C
835
+ ATOM 834 N ARG B 647 114.050 -10.843 -5.788 1.00 52.86 N
836
+ ATOM 835 NE ARG B 647 115.871 -14.696 -9.233 1.00 45.37 N
837
+ ATOM 836 NH1 ARG B 647 117.912 -15.758 -9.441 1.00 37.34 N
838
+ ATOM 837 NH2 ARG B 647 116.494 -15.627 -11.237 1.00 33.76 N
839
+ ATOM 838 O ARG B 647 113.298 -13.010 -3.136 1.00 52.11 O
840
+ ATOM 839 C LEU B 648 113.742 -10.941 -1.142 1.00 50.82 C
841
+ ATOM 840 CA LEU B 648 115.049 -11.391 -1.786 1.00 51.24 C
842
+ ATOM 841 CB LEU B 648 116.193 -10.473 -1.344 1.00 49.83 C
843
+ ATOM 842 CD1 LEU B 648 117.659 -11.638 0.323 1.00 46.86 C
844
+ ATOM 843 CD2 LEU B 648 117.107 -9.208 0.622 1.00 47.90 C
845
+ ATOM 844 CG LEU B 648 116.599 -10.559 0.129 1.00 49.63 C
846
+ ATOM 845 N LEU B 648 114.937 -11.403 -3.240 1.00 50.84 N
847
+ ATOM 846 O LEU B 648 113.256 -11.575 -0.203 1.00 50.54 O
848
+ ATOM 847 C VAL B 649 110.911 -10.354 -1.165 1.00 53.53 C
849
+ ATOM 848 CA VAL B 649 111.997 -9.284 -1.072 1.00 53.01 C
850
+ ATOM 849 CB VAL B 649 111.544 -8.001 -1.803 1.00 52.21 C
851
+ ATOM 850 CG1 VAL B 649 110.119 -7.624 -1.400 1.00 49.70 C
852
+ ATOM 851 CG2 VAL B 649 112.506 -6.852 -1.509 1.00 50.95 C
853
+ ATOM 852 N VAL B 649 113.247 -9.800 -1.620 1.00 53.04 N
854
+ ATOM 853 O VAL B 649 110.107 -10.513 -0.244 1.00 53.39 O
855
+ ATOM 854 C ASP B 650 110.008 -13.251 -1.398 1.00 55.53 C
856
+ ATOM 855 CA ASP B 650 109.877 -12.150 -2.448 1.00 54.69 C
857
+ ATOM 856 CB ASP B 650 109.955 -12.753 -3.854 1.00 52.96 C
858
+ ATOM 857 CG ASP B 650 109.443 -11.812 -4.931 1.00 51.92 C
859
+ ATOM 858 N ASP B 650 110.904 -11.130 -2.271 1.00 55.06 N
860
+ ATOM 859 O ASP B 650 109.045 -13.970 -1.121 1.00 55.20 O
861
+ ATOM 860 OD1 ASP B 650 108.746 -10.829 -4.601 1.00 52.45 O
862
+ ATOM 861 OD2 ASP B 650 109.737 -12.059 -6.120 1.00 52.55 O
863
+ ATOM 862 C THR B 651 110.924 -13.964 1.559 1.00 56.78 C
864
+ ATOM 863 CA THR B 651 111.343 -14.467 0.180 1.00 56.98 C
865
+ ATOM 864 CB THR B 651 112.798 -14.967 0.233 1.00 54.75 C
866
+ ATOM 865 CG2 THR B 651 113.266 -15.444 -1.137 1.00 52.41 C
867
+ ATOM 866 N THR B 651 111.178 -13.422 -0.823 1.00 57.01 N
868
+ ATOM 867 O THR B 651 110.837 -14.744 2.510 1.00 56.10 O
869
+ ATOM 868 OG1 THR B 651 113.648 -13.899 0.671 1.00 50.01 O
870
+ ATOM 869 C LEU B 652 109.092 -12.436 3.381 1.00 55.29 C
871
+ ATOM 870 CA LEU B 652 110.535 -12.145 2.984 1.00 54.73 C
872
+ ATOM 871 CB LEU B 652 110.790 -10.636 3.012 1.00 52.53 C
873
+ ATOM 872 CD1 LEU B 652 112.314 -8.675 2.670 1.00 50.02 C
874
+ ATOM 873 CD2 LEU B 652 113.097 -10.650 4.003 1.00 51.27 C
875
+ ATOM 874 CG LEU B 652 112.242 -10.189 2.828 1.00 51.98 C
876
+ ATOM 875 N LEU B 652 110.832 -12.688 1.663 1.00 54.38 N
877
+ ATOM 876 O LEU B 652 108.223 -12.576 2.518 1.00 55.47 O
878
+ ATOM 877 C PRO B 653 106.581 -11.555 4.688 1.00 59.08 C
879
+ ATOM 878 CA PRO B 653 107.407 -12.759 5.135 1.00 57.87 C
880
+ ATOM 879 CB PRO B 653 107.518 -12.809 6.661 1.00 54.90 C
881
+ ATOM 880 CD PRO B 653 109.776 -12.756 5.760 1.00 53.74 C
882
+ ATOM 881 CG PRO B 653 108.938 -13.190 6.928 1.00 52.77 C
883
+ ATOM 882 N PRO B 653 108.802 -12.683 4.698 1.00 58.46 N
884
+ ATOM 883 O PRO B 653 107.115 -10.452 4.551 1.00 58.01 O
885
+ ATOM 884 C GLN B 654 104.399 -9.578 4.765 1.00 60.02 C
886
+ ATOM 885 CA GLN B 654 104.343 -10.812 3.870 1.00 59.72 C
887
+ ATOM 886 CB GLN B 654 102.917 -11.363 3.823 1.00 56.45 C
888
+ ATOM 887 CD GLN B 654 100.532 -11.012 3.050 1.00 55.34 C
889
+ ATOM 888 CG GLN B 654 101.898 -10.385 3.255 1.00 54.25 C
890
+ ATOM 889 N GLN B 654 105.274 -11.837 4.329 1.00 59.73 N
891
+ ATOM 890 NE2 GLN B 654 99.623 -10.266 2.432 1.00 46.89 N
892
+ ATOM 891 O GLN B 654 104.396 -8.448 4.273 1.00 59.94 O
893
+ ATOM 892 OE1 GLN B 654 100.296 -12.160 3.443 1.00 55.82 O
894
+ ATOM 893 C GLU B 655 105.634 -7.865 6.842 1.00 57.14 C
895
+ ATOM 894 CA GLU B 655 104.403 -8.751 7.013 1.00 58.92 C
896
+ ATOM 895 CB GLU B 655 104.321 -9.267 8.452 1.00 54.85 C
897
+ ATOM 896 CD GLU B 655 103.795 -8.738 10.880 1.00 53.91 C
898
+ ATOM 897 CG GLU B 655 103.939 -8.198 9.466 1.00 52.26 C
899
+ ATOM 898 N GLU B 655 104.419 -9.865 6.069 1.00 58.64 N
900
+ ATOM 899 O GLU B 655 105.537 -6.638 6.912 1.00 55.64 O
901
+ ATOM 900 OE1 GLU B 655 103.957 -9.964 11.081 1.00 53.19 O
902
+ ATOM 901 OE2 GLU B 655 103.516 -7.930 11.794 1.00 50.86 O
903
+ ATOM 902 C THR B 656 108.008 -7.036 5.185 1.00 55.98 C
904
+ ATOM 903 CA THR B 656 108.059 -7.821 6.493 1.00 55.02 C
905
+ ATOM 904 CB THR B 656 109.272 -8.771 6.477 1.00 53.99 C
906
+ ATOM 905 CG2 THR B 656 110.579 -7.991 6.382 1.00 51.47 C
907
+ ATOM 906 N THR B 656 106.816 -8.553 6.706 1.00 56.54 N
908
+ ATOM 907 O THR B 656 108.465 -5.894 5.122 1.00 54.76 O
909
+ ATOM 908 OG1 THR B 656 109.278 -9.548 7.681 1.00 49.73 O
910
+ ATOM 909 C ARG B 657 106.391 -5.678 2.969 1.00 56.36 C
911
+ ATOM 910 CA ARG B 657 107.237 -6.938 2.817 1.00 56.17 C
912
+ ATOM 911 CB ARG B 657 106.602 -7.874 1.786 1.00 55.05 C
913
+ ATOM 912 CD ARG B 657 106.978 -9.685 0.075 1.00 54.32 C
914
+ ATOM 913 CG ARG B 657 107.525 -8.986 1.312 1.00 53.79 C
915
+ ATOM 914 CZ ARG B 657 105.537 -11.694 0.043 1.00 50.32 C
916
+ ATOM 915 N ARG B 657 107.398 -7.619 4.097 1.00 56.34 N
917
+ ATOM 916 NE ARG B 657 105.754 -10.424 0.370 1.00 49.49 N
918
+ ATOM 917 NH1 ARG B 657 106.464 -12.395 -0.602 1.00 39.64 N
919
+ ATOM 918 NH2 ARG B 657 104.387 -12.269 0.360 1.00 35.13 N
920
+ ATOM 919 O ARG B 657 106.739 -4.623 2.435 1.00 56.12 O
921
+ ATOM 920 C ILE B 658 105.101 -3.583 4.597 1.00 56.20 C
922
+ ATOM 921 CA ILE B 658 104.385 -4.693 3.830 1.00 55.33 C
923
+ ATOM 922 CB ILE B 658 103.128 -5.153 4.601 1.00 52.83 C
924
+ ATOM 923 CD1 ILE B 658 101.100 -6.711 4.456 1.00 46.30 C
925
+ ATOM 924 CG1 ILE B 658 102.264 -6.062 3.720 1.00 45.52 C
926
+ ATOM 925 CG2 ILE B 658 102.326 -3.945 5.096 1.00 47.83 C
927
+ ATOM 926 N ILE B 658 105.305 -5.803 3.598 1.00 56.46 N
928
+ ATOM 927 O ILE B 658 104.952 -2.402 4.274 1.00 54.94 O
929
+ ATOM 928 C ASN B 659 107.630 -2.248 5.557 1.00 53.43 C
930
+ ATOM 929 CA ASN B 659 106.612 -2.995 6.415 1.00 53.25 C
931
+ ATOM 930 CB ASN B 659 107.306 -3.650 7.612 1.00 51.87 C
932
+ ATOM 931 CG ASN B 659 106.336 -4.027 8.714 1.00 50.26 C
933
+ ATOM 932 N ASN B 659 105.884 -3.992 5.636 1.00 54.12 N
934
+ ATOM 933 ND2 ASN B 659 106.764 -4.919 9.601 1.00 45.71 N
935
+ ATOM 934 O ASN B 659 107.784 -1.032 5.686 1.00 52.09 O
936
+ ATOM 935 OD1 ASN B 659 105.212 -3.522 8.768 1.00 50.47 O
937
+ ATOM 936 C ILE B 660 108.597 -1.359 2.865 1.00 55.32 C
938
+ ATOM 937 CA ILE B 660 109.318 -2.353 3.773 1.00 55.06 C
939
+ ATOM 938 CB ILE B 660 110.049 -3.419 2.929 1.00 54.33 C
940
+ ATOM 939 CD1 ILE B 660 111.685 -5.386 3.090 1.00 51.11 C
941
+ ATOM 940 CG1 ILE B 660 111.034 -4.208 3.801 1.00 52.16 C
942
+ ATOM 941 CG2 ILE B 660 110.768 -2.770 1.743 1.00 53.07 C
943
+ ATOM 942 N ILE B 660 108.362 -2.962 4.692 1.00 55.45 N
944
+ ATOM 943 O ILE B 660 109.097 -0.260 2.615 1.00 54.59 O
945
+ ATOM 944 C VAL B 661 106.239 0.367 2.160 1.00 53.78 C
946
+ ATOM 945 CA VAL B 661 106.628 -0.892 1.388 1.00 53.09 C
947
+ ATOM 946 CB VAL B 661 105.365 -1.598 0.847 1.00 52.23 C
948
+ ATOM 947 CG1 VAL B 661 104.435 -0.594 0.168 1.00 47.36 C
949
+ ATOM 948 CG2 VAL B 661 105.751 -2.714 -0.122 1.00 49.38 C
950
+ ATOM 949 N VAL B 661 107.409 -1.776 2.248 1.00 53.57 N
951
+ ATOM 950 O VAL B 661 106.372 1.481 1.648 1.00 52.97 O
952
+ ATOM 951 C LYS B 662 106.320 2.260 4.447 1.00 54.11 C
953
+ ATOM 952 CA LYS B 662 105.182 1.289 4.145 1.00 53.27 C
954
+ ATOM 953 CB LYS B 662 104.549 0.803 5.450 1.00 52.32 C
955
+ ATOM 954 CD LYS B 662 102.579 -0.249 6.612 1.00 50.51 C
956
+ ATOM 955 CE LYS B 662 101.209 -0.889 6.437 1.00 48.22 C
957
+ ATOM 956 CG LYS B 662 103.171 0.182 5.276 1.00 50.23 C
958
+ ATOM 957 N LYS B 662 105.650 0.159 3.349 1.00 54.53 N
959
+ ATOM 958 NZ LYS B 662 100.672 -1.410 7.730 1.00 45.04 N
960
+ ATOM 959 O LYS B 662 106.140 3.478 4.378 1.00 52.66 O
961
+ ATOM 960 C LEU B 663 109.089 3.261 3.877 1.00 50.02 C
962
+ ATOM 961 CA LEU B 663 108.660 2.464 5.105 1.00 50.31 C
963
+ ATOM 962 CB LEU B 663 109.812 1.573 5.578 1.00 49.01 C
964
+ ATOM 963 CD1 LEU B 663 110.767 2.955 7.439 1.00 45.45 C
965
+ ATOM 964 CD2 LEU B 663 112.227 1.321 6.215 1.00 46.59 C
966
+ ATOM 965 CG LEU B 663 111.058 2.292 6.096 1.00 48.34 C
967
+ ATOM 966 N LEU B 663 107.477 1.661 4.816 1.00 50.46 N
968
+ ATOM 967 O LEU B 663 109.394 4.452 3.980 1.00 49.49 O
969
+ ATOM 968 C THR B 664 108.537 4.394 1.232 1.00 52.07 C
970
+ ATOM 969 CA THR B 664 109.515 3.257 1.512 1.00 51.56 C
971
+ ATOM 970 CB THR B 664 109.503 2.265 0.334 1.00 51.04 C
972
+ ATOM 971 CG2 THR B 664 109.962 2.938 -0.955 1.00 49.58 C
973
+ ATOM 972 N THR B 664 109.186 2.591 2.767 1.00 51.96 N
974
+ ATOM 973 O THR B 664 108.946 5.489 0.841 1.00 51.41 O
975
+ ATOM 974 OG1 THR B 664 110.381 1.172 0.629 1.00 45.69 O
976
+ ATOM 975 C GLU B 665 106.482 6.322 1.968 1.00 50.72 C
977
+ ATOM 976 CA GLU B 665 106.219 5.111 1.077 1.00 50.48 C
978
+ ATOM 977 CB GLU B 665 104.815 4.560 1.341 1.00 48.94 C
979
+ ATOM 978 CD GLU B 665 102.695 3.563 0.360 1.00 50.26 C
980
+ ATOM 979 CG GLU B 665 104.082 4.121 0.082 1.00 47.52 C
981
+ ATOM 980 N GLU B 665 107.225 4.073 1.288 1.00 50.62 N
982
+ ATOM 981 O GLU B 665 106.369 7.465 1.520 1.00 49.72 O
983
+ ATOM 982 OE1 GLU B 665 102.331 3.402 1.546 1.00 49.04 O
984
+ ATOM 983 OE2 GLU B 665 101.967 3.281 -0.619 1.00 46.02 O
985
+ ATOM 984 C LYS B 666 108.141 7.960 3.799 1.00 47.91 C
986
+ ATOM 985 CA LYS B 666 106.919 7.139 4.198 1.00 47.69 C
987
+ ATOM 986 CB LYS B 666 107.094 6.593 5.616 1.00 46.27 C
988
+ ATOM 987 CD LYS B 666 106.239 6.475 7.981 1.00 47.08 C
989
+ ATOM 988 CE LYS B 666 105.223 7.010 8.980 1.00 40.28 C
990
+ ATOM 989 CG LYS B 666 106.086 7.137 6.618 1.00 44.51 C
991
+ ATOM 990 N LYS B 666 106.687 6.048 3.255 1.00 48.31 N
992
+ ATOM 991 NZ LYS B 666 105.377 6.374 10.323 1.00 38.63 N
993
+ ATOM 992 O LYS B 666 108.121 9.190 3.876 1.00 46.29 O
994
+ ATOM 993 C ILE B 667 110.101 8.741 1.746 1.00 45.68 C
995
+ ATOM 994 CA ILE B 667 110.455 7.874 2.952 1.00 45.57 C
996
+ ATOM 995 CB ILE B 667 111.549 6.850 2.572 1.00 44.73 C
997
+ ATOM 996 CD1 ILE B 667 113.034 4.998 3.535 1.00 41.17 C
998
+ ATOM 997 CG1 ILE B 667 112.086 6.153 3.827 1.00 40.25 C
999
+ ATOM 998 CG2 ILE B 667 112.680 7.532 1.797 1.00 41.49 C
1000
+ ATOM 999 N ILE B 667 109.255 7.212 3.453 1.00 45.90 N
1001
+ ATOM 1000 O ILE B 667 110.539 9.890 1.650 1.00 44.61 O
1002
+ ATOM 1001 C LEU B 668 107.971 10.073 -0.252 1.00 42.96 C
1003
+ ATOM 1002 CA LEU B 668 108.865 8.862 -0.498 1.00 42.88 C
1004
+ ATOM 1003 CB LEU B 668 108.153 7.866 -1.417 1.00 41.52 C
1005
+ ATOM 1004 CD1 LEU B 668 108.133 5.729 -2.728 1.00 37.16 C
1006
+ ATOM 1005 CD2 LEU B 668 110.116 7.263 -2.861 1.00 39.61 C
1007
+ ATOM 1006 CG LEU B 668 109.006 6.722 -1.967 1.00 40.34 C
1008
+ ATOM 1007 N LEU B 668 109.233 8.223 0.761 1.00 42.95 N
1009
+ ATOM 1008 O LEU B 668 107.922 10.991 -1.074 1.00 41.72 O
1010
+ ATOM 1009 C THR B 669 106.627 12.180 1.970 1.00 42.65 C
1011
+ ATOM 1010 CA THR B 669 106.095 11.134 0.994 1.00 42.88 C
1012
+ ATOM 1011 CB THR B 669 104.768 10.561 1.524 1.00 40.10 C
1013
+ ATOM 1012 CG2 THR B 669 104.132 9.618 0.509 1.00 35.48 C
1014
+ ATOM 1013 N THR B 669 107.079 10.079 0.781 1.00 42.65 N
1015
+ ATOM 1014 O THR B 669 105.918 13.125 2.322 1.00 40.56 O
1016
+ ATOM 1015 OG1 THR B 669 105.015 9.842 2.738 1.00 33.30 O
1017
+ ATOM 1016 C SER B 670 108.636 14.327 2.799 1.00 37.16 C
1018
+ ATOM 1017 CA SER B 670 108.366 12.999 3.498 1.00 38.95 C
1019
+ ATOM 1018 CB SER B 670 109.650 12.484 4.148 1.00 35.17 C
1020
+ ATOM 1019 N SER B 670 107.832 12.011 2.566 1.00 36.98 N
1021
+ ATOM 1020 O SER B 670 109.099 14.351 1.655 1.00 36.44 O
1022
+ ATOM 1021 OG SER B 670 110.232 13.481 4.971 1.00 30.15 O
1023
+ ATOM 1022 C PRO B 671 109.793 17.045 2.362 1.00 33.07 C
1024
+ ATOM 1023 CA PRO B 671 108.318 16.753 2.629 1.00 32.01 C
1025
+ ATOM 1024 CB PRO B 671 107.755 17.702 3.690 1.00 29.64 C
1026
+ ATOM 1025 CD PRO B 671 107.638 15.391 4.438 1.00 31.32 C
1027
+ ATOM 1026 CG PRO B 671 107.370 16.816 4.830 1.00 28.13 C
1028
+ ATOM 1027 N PRO B 671 108.100 15.427 3.213 1.00 33.28 N
1029
+ ATOM 1028 O PRO B 671 110.118 18.003 1.656 1.00 30.69 O
1030
+ ATOM 1029 C LEU B 672 112.454 15.901 1.484 1.00 28.58 C
1031
+ ATOM 1030 CA LEU B 672 112.203 16.624 2.804 1.00 29.04 C
1032
+ ATOM 1031 CB LEU B 672 113.146 16.082 3.883 1.00 26.88 C
1033
+ ATOM 1032 CD1 LEU B 672 113.847 16.043 6.289 1.00 22.70 C
1034
+ ATOM 1033 CD2 LEU B 672 114.012 18.172 4.971 1.00 23.76 C
1035
+ ATOM 1034 CG LEU B 672 113.222 16.885 5.182 1.00 26.41 C
1036
+ ATOM 1035 N LEU B 672 110.813 16.480 3.221 1.00 28.61 N
1037
+ ATOM 1036 O LEU B 672 113.532 16.020 0.900 1.00 27.57 O
1038
+ ATOM 1037 C CYS B 673 110.517 16.039 -1.428 1.00 23.60 C
1039
+ ATOM 1038 CA CYS B 673 111.253 15.001 -0.590 1.00 28.50 C
1040
+ ATOM 1039 CB CYS B 673 110.564 13.643 -0.723 1.00 24.57 C
1041
+ ATOM 1040 N CYS B 673 111.314 15.408 0.810 1.00 23.86 N
1042
+ ATOM 1041 O CYS B 673 109.552 16.647 -0.964 1.00 22.40 O
1043
+ ATOM 1042 SG CYS B 673 111.449 12.294 0.091 1.00 23.33 S
1044
+ TER 1043 CYS B 673
1045
+ END
1utr/1utr_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1uz1/1uz1_ligand.mol2 ADDED
@@ -0,0 +1,60 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1uz1_ligand
7
+ 22 22 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O4 -1.5610 10.6260 6.7960 O.3 1 IFL -0.3864
14
+ 2 C4 -1.1240 10.5480 8.1480 C.3 1 IFL 0.1048
15
+ 3 C3 -0.4190 11.8890 8.4310 C.3 1 IFL 0.1695
16
+ 4 O3 0.8280 12.0360 7.7460 O.3 1 IFL -0.3688
17
+ 5 C2 -0.1070 12.0550 9.9230 C.2 1 IFL 0.2075
18
+ 6 N -0.6710 11.2010 10.8100 N.am 1 IFL -0.2843
19
+ 7 C7 -1.5830 10.0950 10.5180 C.3 1 IFL 0.0385
20
+ 8 C5 -2.2760 10.3720 9.1700 C.3 1 IFL 0.0329
21
+ 9 C6 -3.2460 9.2490 8.8270 C.3 1 IFL 0.0514
22
+ 10 O6 -2.5440 8.0100 8.9160 O.3 1 IFL -0.3946
23
+ 11 O2 0.6250 12.9670 10.2500 O.2 1 IFL -0.3941
24
+ 12 H1 -2.0070 9.8205 6.5615 H 1 IFL 0.2101
25
+ 13 H2 -0.4196 9.7103 8.2579 H 1 IFL 0.0649
26
+ 14 H3 -1.0948 12.6959 8.1115 H 1 IFL 0.0864
27
+ 15 H4 1.2092 12.8790 7.9619 H 1 IFL 0.2134
28
+ 16 H5 -0.4380 11.3422 11.7722 H 1 IFL 0.1851
29
+ 17 H6 -2.3383 10.0175 11.3139 H 1 IFL 0.0524
30
+ 18 H7 -1.0167 9.1540 10.4570 H 1 IFL 0.0524
31
+ 19 H8 -2.8483 11.3094 9.2311 H 1 IFL 0.0370
32
+ 20 H9 -3.6291 9.3871 7.8052 H 1 IFL 0.0561
33
+ 21 H10 -4.0860 9.2527 9.5372 H 1 IFL 0.0561
34
+ 22 H11 -1.8184 8.0137 8.3029 H 1 IFL 0.2094
35
+ @<TRIPOS>BOND
36
+ 1 1 2 1
37
+ 2 2 3 1
38
+ 3 2 8 1
39
+ 4 3 4 1
40
+ 5 3 5 1
41
+ 6 5 6 am
42
+ 7 5 11 2
43
+ 8 6 7 1
44
+ 9 7 8 1
45
+ 10 8 9 1
46
+ 11 9 10 1
47
+ 12 1 12 1
48
+ 13 2 13 1
49
+ 14 3 14 1
50
+ 15 4 15 1
51
+ 16 6 16 1
52
+ 17 7 17 1
53
+ 18 7 18 1
54
+ 19 8 19 1
55
+ 20 9 20 1
56
+ 21 9 21 1
57
+ 22 10 22 1
58
+ @<TRIPOS>SUBSTRUCTURE
59
+ 1 IFL 1
60
+
1uz1/1uz1_ligand.sdf ADDED
@@ -0,0 +1,50 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1uz1_ligand
2
+ -I-interpret-
3
+
4
+ 22 22 0 0 0 0 0 0 0 0999 V2000
5
+ -1.5610 10.6260 6.7960 O 0 0 0 0 0
6
+ -1.1240 10.5480 8.1480 C 0 0 0 0 0
7
+ -0.4190 11.8890 8.4310 C 0 0 0 0 0
8
+ 0.8280 12.0360 7.7460 O 0 0 0 0 0
9
+ -0.1070 12.0550 9.9230 C 0 0 0 0 0
10
+ -0.6710 11.2010 10.8100 N 0 0 0 0 0
11
+ -1.5830 10.0950 10.5180 C 0 0 0 0 0
12
+ -2.2760 10.3720 9.1700 C 0 0 0 0 0
13
+ -3.2460 9.2490 8.8270 C 0 0 0 0 0
14
+ -2.5440 8.0100 8.9160 O 0 0 0 0 0
15
+ 0.6250 12.9670 10.2500 O 0 0 0 0 0
16
+ -0.8001 10.7340 6.2207 H 0 0 0 0 0
17
+ -0.4845 9.6729 8.2636 H 0 0 0 0 0
18
+ -1.1240 12.6410 8.0767 H 0 0 0 0 0
19
+ 0.6862 11.9399 6.8014 H 0 0 0 0 0
20
+ -0.4333 11.3450 11.7914 H 0 0 0 0 0
21
+ -2.3289 10.0106 11.3083 H 0 0 0 0 0
22
+ -1.0263 9.1594 10.4637 H 0 0 0 0 0
23
+ -2.8962 11.2683 9.1808 H 0 0 0 0 0
24
+ -3.6366 9.3865 7.8187 H 0 0 0 0 0
25
+ -4.0858 9.2543 9.5218 H 0 0 0 0 0
26
+ -3.1410 7.2892 8.7026 H 0 0 0 0 0
27
+ 1 2 1 0 0 0
28
+ 2 3 1 0 0 0
29
+ 2 8 1 0 0 0
30
+ 3 4 1 0 0 0
31
+ 3 5 1 0 0 0
32
+ 5 6 1 0 0 0
33
+ 5 11 2 0 0 0
34
+ 6 7 1 0 0 0
35
+ 7 8 1 0 0 0
36
+ 8 9 1 0 0 0
37
+ 9 10 1 0 0 0
38
+ 1 12 1 0 0 0
39
+ 2 13 1 0 0 0
40
+ 3 14 1 0 0 0
41
+ 4 15 1 0 0 0
42
+ 6 16 1 0 0 0
43
+ 7 17 1 0 0 0
44
+ 7 18 1 0 0 0
45
+ 8 19 1 0 0 0
46
+ 9 20 1 0 0 0
47
+ 9 21 1 0 0 0
48
+ 10 22 1 0 0 0
49
+ M END
50
+ $$$$
1uz1/1uz1_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1uz1/1uz1_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1wdq/1wdq_ligand.mol2 ADDED
@@ -0,0 +1,103 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Sun Sep 9 21:50:13 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1wdq_ligand
7
+ 43 44 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 0.9230 28.6920 21.9830 C.3 1 NON 0.1885
14
+ 2 C2 1.7170 27.4070 21.6590 C.3 1 NON 0.1341
15
+ 3 C3 3.1030 27.8610 21.1930 C.3 1 NON 0.1141
16
+ 4 C4 2.9420 28.6640 19.9090 C.3 1 NON 0.1119
17
+ 5 C5 2.0870 29.9040 20.1930 C.3 1 NON 0.1130
18
+ 6 C6 1.7200 30.7580 18.9850 C.3 1 NON 0.0730
19
+ 7 O1 1.5100 29.4120 23.0670 O.3 1 NON -0.3396
20
+ 8 O2 1.8620 26.6610 22.8710 O.3 1 NON -0.3841
21
+ 9 O3 3.8820 26.6820 20.9530 O.3 1 NON -0.3864
22
+ 10 O4 4.2560 29.1080 19.5140 O.3 1 NON -0.3865
23
+ 11 O5 0.8360 29.4530 20.7540 O.3 1 NON -0.3405
24
+ 12 O6 0.9830 30.0210 17.9800 O.3 1 NON -0.3924
25
+ 13 C1' -0.2160 32.8410 24.5710 C.2 1 NON 0.2660
26
+ 14 C2' -0.6380 31.5880 25.1980 C.3 1 NON 0.1832
27
+ 15 C3' 0.0570 30.3000 24.8200 C.3 1 NON 0.1284
28
+ 16 C4' 0.8690 30.5740 23.5570 C.3 1 NON 0.1249
29
+ 17 C5' 1.8850 31.6670 23.9480 C.3 1 NON 0.1393
30
+ 18 C6' 2.8230 32.2800 22.9300 C.3 1 NON 0.0774
31
+ 19 O1' -0.8270 34.1190 24.3720 O.2 1 NON -0.3674
32
+ 20 O2' -1.0670 31.4000 26.5250 O.3 1 NON -0.3674
33
+ 21 O3' -0.8750 29.2780 24.5270 O.3 1 NON -0.3840
34
+ 22 O5' 1.1980 32.8420 24.4530 O.3 1 NON -0.2665
35
+ 23 O6' 2.0480 32.8510 21.7950 O.3 1 NON -0.3920
36
+ 24 H1 -0.0958 28.4111 22.2882 H 1 NON 0.0938
37
+ 25 H2 1.2131 26.8077 20.8864 H 1 NON 0.0671
38
+ 26 H3 3.5842 28.4811 21.9637 H 1 NON 0.0648
39
+ 27 H4 2.4814 28.0497 19.1213 H 1 NON 0.0647
40
+ 28 H5 2.6246 30.5342 20.9168 H 1 NON 0.0647
41
+ 29 H6 2.6458 31.1413 18.5312 H 1 NON 0.0584
42
+ 30 H7 1.1020 31.6017 19.3258 H 1 NON 0.0584
43
+ 31 H8 1.0068 26.3741 23.1692 H 1 NON 0.2101
44
+ 32 H9 3.9727 26.1935 21.7626 H 1 NON 0.2100
45
+ 33 H10 4.1863 29.6445 18.7330 H 1 NON 0.2100
46
+ 34 H11 1.5105 29.2933 17.6722 H 1 NON 0.2095
47
+ 35 H12 -1.5982 31.4833 24.6716 H 1 NON 0.0881
48
+ 36 H13 0.7159 29.9771 25.6395 H 1 NON 0.0673
49
+ 37 H14 0.2026 30.9563 22.7697 H 1 NON 0.0656
50
+ 38 H15 2.5046 31.2280 24.7438 H 1 NON 0.0700
51
+ 39 H16 3.5046 31.5044 22.5507 H 1 NON 0.0587
52
+ 40 H17 3.4073 33.0792 23.4094 H 1 NON 0.0587
53
+ 41 H18 -1.6599 30.6586 26.5630 H 1 NON 0.2136
54
+ 42 H19 -0.4099 28.4942 24.2588 H 1 NON 0.2102
55
+ 43 H20 1.4599 33.5224 22.1205 H 1 NON 0.2095
56
+ @<TRIPOS>BOND
57
+ 1 1 2 1
58
+ 2 7 1 1
59
+ 3 1 11 1
60
+ 4 2 3 1
61
+ 5 2 8 1
62
+ 6 3 4 1
63
+ 7 3 9 1
64
+ 8 5 4 1
65
+ 9 4 10 1
66
+ 10 5 6 1
67
+ 11 11 5 1
68
+ 12 6 12 1
69
+ 13 16 7 1
70
+ 14 14 13 1
71
+ 15 13 19 2
72
+ 16 13 22 1
73
+ 17 15 14 1
74
+ 18 14 20 1
75
+ 19 15 16 1
76
+ 20 15 21 1
77
+ 21 16 17 1
78
+ 22 17 18 1
79
+ 23 17 22 1
80
+ 24 18 23 1
81
+ 25 1 24 1
82
+ 26 2 25 1
83
+ 27 3 26 1
84
+ 28 4 27 1
85
+ 29 5 28 1
86
+ 30 6 29 1
87
+ 31 6 30 1
88
+ 32 8 31 1
89
+ 33 9 32 1
90
+ 34 10 33 1
91
+ 35 12 34 1
92
+ 36 14 35 1
93
+ 37 15 36 1
94
+ 38 16 37 1
95
+ 39 17 38 1
96
+ 40 18 39 1
97
+ 41 18 40 1
98
+ 42 20 41 1
99
+ 43 21 42 1
100
+ 44 23 43 1
101
+ @<TRIPOS>SUBSTRUCTURE
102
+ 1 NON 1
103
+
1wdq/1wdq_ligand.sdf ADDED
@@ -0,0 +1,93 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1wdq_ligand
2
+ -I-interpret-
3
+
4
+ 43 44 0 0 0 0 0 0 0 0999 V2000
5
+ 0.9230 28.6920 21.9830 C 0 0 0 0 0
6
+ 1.7170 27.4070 21.6590 C 0 0 0 0 0
7
+ 3.1030 27.8610 21.1930 C 0 0 0 0 0
8
+ 2.9420 28.6640 19.9090 C 0 0 0 0 0
9
+ 2.0870 29.9040 20.1930 C 0 0 0 0 0
10
+ 1.7200 30.7580 18.9850 C 0 0 0 0 0
11
+ 1.5100 29.4120 23.0670 O 0 0 0 0 0
12
+ 1.8620 26.6610 22.8710 O 0 0 0 0 0
13
+ 3.8820 26.6820 20.9530 O 0 0 0 0 0
14
+ 4.2560 29.1080 19.5140 O 0 0 0 0 0
15
+ 0.8360 29.4530 20.7540 O 0 0 0 0 0
16
+ 0.9830 30.0210 17.9800 O 0 0 0 0 0
17
+ -0.2160 32.8410 24.5710 C 0 0 0 0 0
18
+ -0.6380 31.5880 25.1980 C 0 0 0 0 0
19
+ 0.0570 30.3000 24.8200 C 0 0 0 0 0
20
+ 0.8690 30.5740 23.5570 C 0 0 0 0 0
21
+ 1.8850 31.6670 23.9480 C 0 0 0 0 0
22
+ 2.8230 32.2800 22.9300 C 0 0 0 0 0
23
+ -0.8270 34.1190 24.3720 O 0 0 0 0 0
24
+ -1.0670 31.4000 26.5250 O 0 0 0 0 0
25
+ -0.8750 29.2780 24.5270 O 0 0 0 0 0
26
+ 1.1980 32.8420 24.4530 O 0 0 0 0 0
27
+ 2.0480 32.8510 21.7950 O 0 0 0 0 0
28
+ -0.0839 28.4615 22.3311 H 0 0 0 0 0
29
+ 1.2221 26.7974 20.9030 H 0 0 0 0 0
30
+ 3.5962 28.4854 21.9380 H 0 0 0 0 0
31
+ 2.4708 28.0588 19.1345 H 0 0 0 0 0
32
+ 2.6972 30.5270 20.8470 H 0 0 0 0 0
33
+ 2.6465 31.1081 18.5298 H 0 0 0 0 0
34
+ 1.0859 31.5735 19.3329 H 0 0 0 0 0
35
+ 0.9978 26.3711 23.1723 H 0 0 0 0 0
36
+ 3.9736 26.1883 21.7712 H 0 0 0 0 0
37
+ 4.8089 28.3448 19.3310 H 0 0 0 0 0
38
+ 0.7779 30.6027 17.2444 H 0 0 0 0 0
39
+ -1.5460 31.8530 24.6564 H 0 0 0 0 0
40
+ 0.6797 29.9724 25.6525 H 0 0 0 0 0
41
+ 0.2245 30.8991 22.7403 H 0 0 0 0 0
42
+ 2.4898 31.0699 24.6305 H 0 0 0 0 0
43
+ 3.4929 31.5078 22.5518 H 0 0 0 0 0
44
+ 3.3961 33.0754 23.4065 H 0 0 0 0 0
45
+ -1.2821 30.4746 26.6625 H 0 0 0 0 0
46
+ -0.4043 28.4752 24.2912 H 0 0 0 0 0
47
+ 2.6534 33.2361 21.1572 H 0 0 0 0 0
48
+ 1 2 1 0 0 0
49
+ 7 1 1 0 0 0
50
+ 1 11 1 0 0 0
51
+ 2 3 1 0 0 0
52
+ 2 8 1 0 0 0
53
+ 3 4 1 0 0 0
54
+ 3 9 1 0 0 0
55
+ 5 4 1 0 0 0
56
+ 4 10 1 0 0 0
57
+ 5 6 1 0 0 0
58
+ 11 5 1 0 0 0
59
+ 6 12 1 0 0 0
60
+ 16 7 1 0 0 0
61
+ 14 13 1 0 0 0
62
+ 13 19 2 0 0 0
63
+ 13 22 1 0 0 0
64
+ 15 14 1 0 0 0
65
+ 14 20 1 0 0 0
66
+ 15 16 1 0 0 0
67
+ 15 21 1 0 0 0
68
+ 16 17 1 0 0 0
69
+ 17 18 1 0 0 0
70
+ 17 22 1 0 0 0
71
+ 18 23 1 0 0 0
72
+ 1 24 1 0 0 0
73
+ 2 25 1 0 0 0
74
+ 3 26 1 0 0 0
75
+ 4 27 1 0 0 0
76
+ 5 28 1 0 0 0
77
+ 6 29 1 0 0 0
78
+ 6 30 1 0 0 0
79
+ 8 31 1 0 0 0
80
+ 9 32 1 0 0 0
81
+ 10 33 1 0 0 0
82
+ 12 34 1 0 0 0
83
+ 14 35 1 0 0 0
84
+ 15 36 1 0 0 0
85
+ 16 37 1 0 0 0
86
+ 17 38 1 0 0 0
87
+ 18 39 1 0 0 0
88
+ 18 40 1 0 0 0
89
+ 20 41 1 0 0 0
90
+ 21 42 1 0 0 0
91
+ 23 43 1 0 0 0
92
+ M END
93
+ $$$$
1wdq/1wdq_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1wdq/1wdq_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2ajd/2ajd_ligand.mol2 ADDED
@@ -0,0 +1,83 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:55 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2ajd_ligand
7
+ 33 34 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N -5.9800 19.5500 6.4420 N.4 1 BPR 0.2461
14
+ 2 CA -6.9750 19.3260 5.3640 C.3 1 BPR 0.0670
15
+ 3 C -6.4720 18.3750 4.2770 C.2 1 BPR 0.2261
16
+ 4 O -5.2780 18.1380 4.1510 O.2 1 BPR -0.3907
17
+ 5 CB -7.3030 20.6790 4.7650 C.3 1 BPR 0.0127
18
+ 6 CG -6.1070 21.5300 5.2000 C.3 1 BPR -0.0053
19
+ 7 CD -5.6470 20.9810 6.5400 C.3 1 BPR -0.0313
20
+ 8 O1 -7.9130 18.3590 0.5990 O.3 1 BPR -0.4967
21
+ 9 N1 -7.3950 17.7950 3.4980 N.am 1 BPR -0.2753
22
+ 10 C1 -8.8460 17.8090 3.7730 C.3 1 BPR 0.0330
23
+ 11 C2 -7.0500 16.8670 2.4190 C.3 1 BPR 0.0564
24
+ 12 C3 -8.3100 16.0260 2.3030 C.3 1 BPR -0.0368
25
+ 13 C4 -9.4020 17.0160 2.6360 C.3 1 BPR -0.0316
26
+ 14 O2 -5.5820 18.5300 1.2000 O.3 1 BPR -0.4967
27
+ 15 B -6.7200 17.5760 1.0530 B 1 BPR 0.7166
28
+ 16 H1 -5.1432 19.0271 6.2362 H 1 BPR 0.2035
29
+ 17 H2 -6.3644 19.2371 7.3197 H 1 BPR 0.2035
30
+ 18 H3 -7.8846 18.8931 5.8058 H 1 BPR 0.1099
31
+ 19 H4 -8.2439 21.0772 5.1727 H 1 BPR 0.0347
32
+ 20 H5 -7.3733 20.6224 3.6687 H 1 BPR 0.0347
33
+ 21 H6 -6.4084 22.5827 5.3046 H 1 BPR 0.0320
34
+ 22 H7 -5.2969 21.4523 4.4600 H 1 BPR 0.0320
35
+ 23 H8 -4.5654 21.1270 6.6770 H 1 BPR 0.0814
36
+ 24 H9 -6.1894 21.4575 7.3699 H 1 BPR 0.0814
37
+ 25 H10 -8.1192 19.0235 1.2459 H 1 BPR 0.1667
38
+ 26 H11 -9.2405 18.8358 3.7710 H 1 BPR 0.0522
39
+ 27 H12 -9.0717 17.3313 4.7378 H 1 BPR 0.0522
40
+ 28 H13 -6.1893 16.2467 2.7096 H 1 BPR 0.0434
41
+ 29 H14 -8.2980 15.1925 3.0207 H 1 BPR 0.0276
42
+ 30 H15 -8.4305 15.6306 1.2836 H 1 BPR 0.0276
43
+ 31 H16 -9.6147 17.6661 1.7745 H 1 BPR 0.0285
44
+ 32 H17 -10.3222 16.4944 2.9378 H 1 BPR 0.0285
45
+ 33 H18 -5.8070 19.1931 1.8421 H 1 BPR 0.1667
46
+ @<TRIPOS>BOND
47
+ 1 2 1 1
48
+ 2 1 7 1
49
+ 3 3 2 1
50
+ 4 2 5 1
51
+ 5 3 4 2
52
+ 6 9 3 am
53
+ 7 5 6 1
54
+ 8 6 7 1
55
+ 9 15 8 1
56
+ 10 9 10 1
57
+ 11 11 9 1
58
+ 12 10 13 1
59
+ 13 11 12 1
60
+ 14 11 15 1
61
+ 15 12 13 1
62
+ 16 15 14 1
63
+ 17 1 16 1
64
+ 18 1 17 1
65
+ 19 2 18 1
66
+ 20 5 19 1
67
+ 21 5 20 1
68
+ 22 6 21 1
69
+ 23 6 22 1
70
+ 24 7 23 1
71
+ 25 7 24 1
72
+ 26 8 25 1
73
+ 27 10 26 1
74
+ 28 10 27 1
75
+ 29 11 28 1
76
+ 30 12 29 1
77
+ 31 12 30 1
78
+ 32 13 31 1
79
+ 33 13 32 1
80
+ 34 14 33 1
81
+ @<TRIPOS>SUBSTRUCTURE
82
+ 1 BPR 1
83
+
2ajd/2ajd_ligand.sdf ADDED
@@ -0,0 +1,73 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2ajd_ligand
2
+ -I-interpret-
3
+
4
+ 33 34 0 0 0 0 0 0 0 0999 V2000
5
+ -5.9800 19.5500 6.4420 N 0 3 0 0 0
6
+ -6.9750 19.3260 5.3640 C 0 0 0 0 0
7
+ -6.4720 18.3750 4.2770 C 0 0 0 0 0
8
+ -5.2780 18.1380 4.1510 O 0 0 0 0 0
9
+ -7.3030 20.6790 4.7650 C 0 0 0 0 0
10
+ -6.1070 21.5300 5.2000 C 0 0 0 0 0
11
+ -5.6470 20.9810 6.5400 C 0 0 0 0 0
12
+ -7.9130 18.3590 0.5990 O 0 0 0 0 0
13
+ -7.3950 17.7950 3.4980 N 0 0 0 0 0
14
+ -8.8460 17.8090 3.7730 C 0 0 0 0 0
15
+ -7.0500 16.8670 2.4190 C 0 0 0 0 0
16
+ -8.3100 16.0260 2.3030 C 0 0 0 0 0
17
+ -9.4020 17.0160 2.6360 C 0 0 0 0 0
18
+ -5.5820 18.5300 1.2000 O 0 0 0 0 0
19
+ -6.7200 17.5760 1.0530 B 0 0 0 0 0
20
+ -5.1324 19.0246 6.2276 H 0 0 0 0 0
21
+ -6.3743 19.2381 7.3295 H 0 0 0 0 0
22
+ -7.8576 18.8505 5.7919 H 0 0 0 0 0
23
+ -8.2584 21.0777 5.1060 H 0 0 0 0 0
24
+ -7.4350 20.6475 3.6835 H 0 0 0 0 0
25
+ -6.3871 22.5799 5.2852 H 0 0 0 0 0
26
+ -5.3053 21.4798 4.4632 H 0 0 0 0 0
27
+ -4.5878 21.1568 6.7280 H 0 0 0 0 0
28
+ -6.1297 21.4706 7.3858 H 0 0 0 0 0
29
+ -7.7122 18.7916 -0.2341 H 0 0 0 0 0
30
+ -9.2585 18.8162 3.8314 H 0 0 0 0 0
31
+ -9.0986 17.3908 4.7474 H 0 0 0 0 0
32
+ -6.1428 16.3042 2.6390 H 0 0 0 0 0
33
+ -8.3053 15.1596 2.9644 H 0 0 0 0 0
34
+ -8.4309 15.5749 1.3181 H 0 0 0 0 0
35
+ -9.6598 17.6450 1.7840 H 0 0 0 0 0
36
+ -10.3377 16.5224 2.8985 H 0 0 0 0 0
37
+ -4.8015 18.0529 1.4911 H 0 0 0 0 0
38
+ 2 1 1 0 0 0
39
+ 1 7 1 0 0 0
40
+ 3 2 1 0 0 0
41
+ 2 5 1 0 0 0
42
+ 3 4 2 0 0 0
43
+ 9 3 1 0 0 0
44
+ 5 6 1 0 0 0
45
+ 6 7 1 0 0 0
46
+ 15 8 1 0 0 0
47
+ 9 10 1 0 0 0
48
+ 11 9 1 0 0 0
49
+ 10 13 1 0 0 0
50
+ 11 12 1 0 0 0
51
+ 11 15 1 0 0 0
52
+ 12 13 1 0 0 0
53
+ 15 14 1 0 0 0
54
+ 1 16 1 0 0 0
55
+ 1 17 1 0 0 0
56
+ 2 18 1 0 0 0
57
+ 5 19 1 0 0 0
58
+ 5 20 1 0 0 0
59
+ 6 21 1 0 0 0
60
+ 6 22 1 0 0 0
61
+ 7 23 1 0 0 0
62
+ 7 24 1 0 0 0
63
+ 8 25 1 0 0 0
64
+ 10 26 1 0 0 0
65
+ 10 27 1 0 0 0
66
+ 11 28 1 0 0 0
67
+ 12 29 1 0 0 0
68
+ 12 30 1 0 0 0
69
+ 13 31 1 0 0 0
70
+ 13 32 1 0 0 0
71
+ 14 33 1 0 0 0
72
+ M END
73
+ $$$$
2ajd/2ajd_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2ajd/2ajd_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2c8x/2c8x_ligand.mol2 ADDED
@@ -0,0 +1,156 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:53 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2c8x_ligand
7
+ 69 71 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 -1.7230 19.9720 47.0770 C.3 1 C5M 0.0574
14
+ 2 O2 -0.6950 20.0550 46.0720 O.3 1 C5M -0.3285
15
+ 3 C3 0.4300 19.4260 46.5170 C.ar 1 C5M 0.0795
16
+ 4 C4 0.4830 18.8900 47.7980 C.ar 1 C5M -0.0435
17
+ 5 C5 1.6100 18.2390 48.2690 C.ar 1 C5M -0.0415
18
+ 6 C6 1.5350 17.7120 49.6890 C.3 1 C5M -0.0363
19
+ 7 C7 2.7190 18.0800 47.4230 C.ar 1 C5M 0.0927
20
+ 8 C8 2.6510 18.6150 46.1220 C.ar 1 C5M -0.0328
21
+ 9 C9 3.8140 18.4690 45.1710 C.3 1 C5M -0.0358
22
+ 10 C10 1.5170 19.2870 45.6730 C.ar 1 C5M -0.0206
23
+ 11 C11 1.4470 19.8460 44.2680 C.3 1 C5M -0.0389
24
+ 12 S12 4.2030 17.2300 47.9390 S.o2 1 C5M 0.0570
25
+ 13 O13 4.0220 16.8710 49.3090 O.2 1 C5M -0.1539
26
+ 14 O14 4.5370 16.2980 46.9200 O.2 1 C5M -0.1539
27
+ 15 N15 5.4440 18.3200 47.9630 N.am 1 C5M -0.2477
28
+ 16 C16 5.3140 19.6270 48.6190 C.3 1 C5M 0.0577
29
+ 17 C17 6.1020 19.6390 49.9370 C.3 1 C5M 0.1161
30
+ 18 O18 7.2640 18.8160 49.7690 O.3 1 C5M -0.3844
31
+ 19 C19 6.5520 21.0670 50.2930 C.3 1 C5M 0.0163
32
+ 20 C20 5.3820 22.0650 50.2140 C.3 1 C5M 0.0265
33
+ 21 C21 4.1580 21.6180 50.9930 C.ar 1 C5M -0.0376
34
+ 22 C22 2.9040 21.6460 50.3780 C.ar 1 C5M -0.0601
35
+ 23 C23 1.7710 21.2450 51.0750 C.ar 1 C5M -0.0686
36
+ 24 C24 1.8740 20.8340 52.3910 C.ar 1 C5M -0.0687
37
+ 25 C25 3.1210 20.8140 53.0130 C.ar 1 C5M -0.0686
38
+ 26 C26 4.2610 21.2030 52.3170 C.ar 1 C5M -0.0601
39
+ 27 N27 7.5820 21.5040 49.3400 N.4 1 C5M 0.2445
40
+ 28 C28 8.5610 22.4730 49.9460 C.3 1 C5M 0.0006
41
+ 29 C29 9.4930 22.8240 48.8190 C.ar 1 C5M 0.0018
42
+ 30 C30 10.5170 21.9390 48.4950 C.ar 1 C5M -0.0552
43
+ 31 C31 11.3730 22.2060 47.4180 C.ar 1 C5M -0.0679
44
+ 32 C32 11.1660 23.3680 46.6650 C.ar 1 C5M -0.0548
45
+ 33 C33 10.1310 24.2570 46.9740 C.ar 1 C5M 0.0339
46
+ 34 CL34 9.9160 25.7210 46.0220 Cl 1 C5M -0.0725
47
+ 35 C35 9.2900 23.9830 48.0660 C.ar 1 C5M -0.0414
48
+ 36 H1 -2.6298 20.4798 46.7167 H 1 C5M 0.0574
49
+ 37 H2 -1.3734 20.4573 48.0002 H 1 C5M 0.0574
50
+ 38 H3 -1.9512 18.9156 47.2818 H 1 C5M 0.0574
51
+ 39 H4 -0.3812 18.9842 48.4456 H 1 C5M 0.0407
52
+ 40 H5 0.5598 17.9730 50.1259 H 1 C5M 0.0376
53
+ 41 H6 2.3385 18.1625 50.2902 H 1 C5M 0.0376
54
+ 42 H7 1.6522 16.6183 49.6809 H 1 C5M 0.0376
55
+ 43 H8 4.6272 17.9198 45.6679 H 1 C5M 0.0373
56
+ 44 H9 4.1725 19.4657 44.8744 H 1 C5M 0.0373
57
+ 45 H10 3.4899 17.9151 44.2777 H 1 C5M 0.0373
58
+ 46 H11 0.4735 20.3351 44.1161 H 1 C5M 0.0340
59
+ 47 H12 1.5637 19.0282 43.5417 H 1 C5M 0.0340
60
+ 48 H13 2.2528 20.5810 44.1252 H 1 C5M 0.0340
61
+ 49 H14 6.3078 18.0830 47.5184 H 1 C5M 0.1670
62
+ 50 H15 4.2524 19.8245 48.8285 H 1 C5M 0.0503
63
+ 51 H16 5.7080 20.4088 47.9529 H 1 C5M 0.0503
64
+ 52 H17 5.4728 19.2408 50.7466 H 1 C5M 0.0668
65
+ 53 H18 7.7981 19.1641 49.0647 H 1 C5M 0.2101
66
+ 54 H19 6.9640 21.0694 51.3129 H 1 C5M 0.0901
67
+ 55 H20 5.0983 22.1877 49.1583 H 1 C5M 0.0482
68
+ 56 H21 5.7192 23.0311 50.6178 H 1 C5M 0.0482
69
+ 57 H22 2.8144 21.9824 49.3514 H 1 C5M 0.0557
70
+ 58 H23 0.8037 21.2544 50.5857 H 1 C5M 0.0599
71
+ 59 H24 0.9886 20.5286 52.9367 H 1 C5M 0.0559
72
+ 60 H25 3.2031 20.4934 54.0453 H 1 C5M 0.0599
73
+ 61 H26 5.2284 21.1828 52.8056 H 1 C5M 0.0557
74
+ 62 H27 7.1290 21.9502 48.5578 H 1 C5M 0.2033
75
+ 63 H28 8.0878 20.6938 49.0179 H 1 C5M 0.2033
76
+ 64 H29 9.1121 22.0021 50.7734 H 1 C5M 0.0980
77
+ 65 H30 8.0421 23.3701 50.3146 H 1 C5M 0.0980
78
+ 66 H31 10.6535 21.0366 49.0799 H 1 C5M 0.0560
79
+ 67 H32 12.1803 21.5255 47.1725 H 1 C5M 0.0599
80
+ 68 H33 11.8196 23.5827 45.8273 H 1 C5M 0.0565
81
+ 69 H34 8.4888 24.6667 48.3224 H 1 C5M 0.0564
82
+ @<TRIPOS>BOND
83
+ 1 1 2 1
84
+ 2 2 3 1
85
+ 3 3 4 ar
86
+ 4 3 10 ar
87
+ 5 4 5 ar
88
+ 6 5 6 1
89
+ 7 5 7 ar
90
+ 8 7 8 ar
91
+ 9 7 12 1
92
+ 10 8 9 1
93
+ 11 8 10 ar
94
+ 12 10 11 1
95
+ 13 12 13 2
96
+ 14 12 14 2
97
+ 15 12 15 am
98
+ 16 15 16 1
99
+ 17 16 17 1
100
+ 18 17 18 1
101
+ 19 17 19 1
102
+ 20 19 20 1
103
+ 21 19 27 1
104
+ 22 20 21 1
105
+ 23 21 22 ar
106
+ 24 21 26 ar
107
+ 25 22 23 ar
108
+ 26 23 24 ar
109
+ 27 24 25 ar
110
+ 28 25 26 ar
111
+ 29 27 28 1
112
+ 30 28 29 1
113
+ 31 29 30 ar
114
+ 32 29 35 ar
115
+ 33 30 31 ar
116
+ 34 31 32 ar
117
+ 35 32 33 ar
118
+ 36 33 34 1
119
+ 37 33 35 ar
120
+ 38 1 36 1
121
+ 39 1 37 1
122
+ 40 1 38 1
123
+ 41 4 39 1
124
+ 42 6 40 1
125
+ 43 6 41 1
126
+ 44 6 42 1
127
+ 45 9 43 1
128
+ 46 9 44 1
129
+ 47 9 45 1
130
+ 48 11 46 1
131
+ 49 11 47 1
132
+ 50 11 48 1
133
+ 51 15 49 1
134
+ 52 16 50 1
135
+ 53 16 51 1
136
+ 54 17 52 1
137
+ 55 18 53 1
138
+ 56 19 54 1
139
+ 57 20 55 1
140
+ 58 20 56 1
141
+ 59 22 57 1
142
+ 60 23 58 1
143
+ 61 24 59 1
144
+ 62 25 60 1
145
+ 63 26 61 1
146
+ 64 27 62 1
147
+ 65 27 63 1
148
+ 66 28 64 1
149
+ 67 28 65 1
150
+ 68 30 66 1
151
+ 69 31 67 1
152
+ 70 32 68 1
153
+ 71 35 69 1
154
+ @<TRIPOS>SUBSTRUCTURE
155
+ 1 C5M 1
156
+
2c8x/2c8x_ligand.sdf ADDED
@@ -0,0 +1,146 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2c8x_ligand
2
+ -I-interpret-
3
+
4
+ 69 71 0 0 0 0 0 0 0 0999 V2000
5
+ -1.7230 19.9720 47.0770 C 0 0 0 0 0
6
+ -0.6950 20.0550 46.0720 O 0 0 0 0 0
7
+ 0.4300 19.4260 46.5170 C 0 0 0 0 0
8
+ 0.4830 18.8900 47.7980 C 0 0 0 0 0
9
+ 1.6100 18.2390 48.2690 C 0 0 0 0 0
10
+ 1.5350 17.7120 49.6890 C 0 0 0 0 0
11
+ 2.7190 18.0800 47.4230 C 0 0 0 0 0
12
+ 2.6510 18.6150 46.1220 C 0 0 0 0 0
13
+ 3.8140 18.4690 45.1710 C 0 0 0 0 0
14
+ 1.5170 19.2870 45.6730 C 0 0 0 0 0
15
+ 1.4470 19.8460 44.2680 C 0 0 0 0 0
16
+ 4.2030 17.2300 47.9390 S 0 0 0 0 0
17
+ 4.0220 16.8710 49.3090 O 0 0 0 0 0
18
+ 4.5370 16.2980 46.9200 O 0 0 0 0 0
19
+ 5.4440 18.3200 47.9630 N 0 0 0 0 0
20
+ 5.3140 19.6270 48.6190 C 0 0 0 0 0
21
+ 6.1020 19.6390 49.9370 C 0 0 0 0 0
22
+ 7.2640 18.8160 49.7690 O 0 0 0 0 0
23
+ 6.5520 21.0670 50.2930 C 0 0 0 0 0
24
+ 5.3820 22.0650 50.2140 C 0 0 0 0 0
25
+ 4.1580 21.6180 50.9930 C 0 0 0 0 0
26
+ 2.9040 21.6460 50.3780 C 0 0 0 0 0
27
+ 1.7710 21.2450 51.0750 C 0 0 0 0 0
28
+ 1.8740 20.8340 52.3910 C 0 0 0 0 0
29
+ 3.1210 20.8140 53.0130 C 0 0 0 0 0
30
+ 4.2610 21.2030 52.3170 C 0 0 0 0 0
31
+ 7.5820 21.5040 49.3400 N 0 3 0 0 0
32
+ 8.5610 22.4730 49.9460 C 0 0 0 0 0
33
+ 9.4930 22.8240 48.8190 C 0 0 0 0 0
34
+ 10.5170 21.9390 48.4950 C 0 0 0 0 0
35
+ 11.3730 22.2060 47.4180 C 0 0 0 0 0
36
+ 11.1660 23.3680 46.6650 C 0 0 0 0 0
37
+ 10.1310 24.2570 46.9740 C 0 0 0 0 0
38
+ 9.9160 25.7210 46.0220 Cl 0 0 0 0 0
39
+ 9.2900 23.9830 48.0660 C 0 0 0 0 0
40
+ -1.9481 18.9248 47.2790 H 0 0 0 0 0
41
+ -1.3753 20.4531 47.9912 H 0 0 0 0 0
42
+ -2.6210 20.4754 46.7188 H 0 0 0 0 0
43
+ -0.3860 18.9848 48.4491 H 0 0 0 0 0
44
+ 1.3577 18.5411 50.3740 H 0 0 0 0 0
45
+ 0.7183 16.9943 49.7662 H 0 0 0 0 0
46
+ 2.4753 17.2231 49.9439 H 0 0 0 0 0
47
+ 4.6952 18.9452 45.6009 H 0 0 0 0 0
48
+ 4.0156 17.4107 45.0054 H 0 0 0 0 0
49
+ 3.5680 18.9461 44.2223 H 0 0 0 0 0
50
+ 0.6265 19.3713 43.7299 H 0 0 0 0 0
51
+ 1.2785 20.9219 44.3144 H 0 0 0 0 0
52
+ 2.3858 19.6459 43.7515 H 0 0 0 0 0
53
+ 6.3251 18.0783 47.5095 H 0 0 0 0 0
54
+ 4.2618 19.8172 48.8305 H 0 0 0 0 0
55
+ 5.7104 20.3986 47.9591 H 0 0 0 0 0
56
+ 5.4659 19.2657 50.7396 H 0 0 0 0 0
57
+ 7.7713 18.8104 50.5840 H 0 0 0 0 0
58
+ 6.9368 21.0478 51.3126 H 0 0 0 0 0
59
+ 5.0926 22.1512 49.1667 H 0 0 0 0 0
60
+ 5.7220 23.0062 50.6461 H 0 0 0 0 0
61
+ 2.8139 21.9843 49.3457 H 0 0 0 0 0
62
+ 0.7984 21.2545 50.5830 H 0 0 0 0 0
63
+ 0.9837 20.5269 52.9398 H 0 0 0 0 0
64
+ 3.2036 20.4917 54.0510 H 0 0 0 0 0
65
+ 5.2338 21.1827 52.8083 H 0 0 0 0 0
66
+ 7.1130 21.9754 48.5666 H 0 0 0 0 0
67
+ 8.1023 20.6791 49.0413 H 0 0 0 0 0
68
+ 9.0915 22.0401 50.7941 H 0 0 0 0 0
69
+ 8.0642 23.3534 50.3536 H 0 0 0 0 0
70
+ 10.6542 21.0316 49.0832 H 0 0 0 0 0
71
+ 12.1848 21.5218 47.1712 H 0 0 0 0 0
72
+ 11.8232 23.5839 45.8227 H 0 0 0 0 0
73
+ 8.4844 24.6705 48.3238 H 0 0 0 0 0
74
+ 1 2 1 0 0 0
75
+ 2 3 1 0 0 0
76
+ 3 4 4 0 0 0
77
+ 3 10 4 0 0 0
78
+ 4 5 4 0 0 0
79
+ 5 6 1 0 0 0
80
+ 5 7 4 0 0 0
81
+ 7 8 4 0 0 0
82
+ 7 12 1 0 0 0
83
+ 8 9 1 0 0 0
84
+ 8 10 4 0 0 0
85
+ 10 11 1 0 0 0
86
+ 12 13 2 0 0 0
87
+ 12 14 2 0 0 0
88
+ 12 15 1 0 0 0
89
+ 15 16 1 0 0 0
90
+ 16 17 1 0 0 0
91
+ 17 18 1 0 0 0
92
+ 17 19 1 0 0 0
93
+ 19 20 1 0 0 0
94
+ 19 27 1 0 0 0
95
+ 20 21 1 0 0 0
96
+ 21 22 4 0 0 0
97
+ 21 26 4 0 0 0
98
+ 22 23 4 0 0 0
99
+ 23 24 4 0 0 0
100
+ 24 25 4 0 0 0
101
+ 25 26 4 0 0 0
102
+ 27 28 1 0 0 0
103
+ 28 29 1 0 0 0
104
+ 29 30 4 0 0 0
105
+ 29 35 4 0 0 0
106
+ 30 31 4 0 0 0
107
+ 31 32 4 0 0 0
108
+ 32 33 4 0 0 0
109
+ 33 34 1 0 0 0
110
+ 33 35 4 0 0 0
111
+ 1 36 1 0 0 0
112
+ 1 37 1 0 0 0
113
+ 1 38 1 0 0 0
114
+ 4 39 1 0 0 0
115
+ 6 40 1 0 0 0
116
+ 6 41 1 0 0 0
117
+ 6 42 1 0 0 0
118
+ 9 43 1 0 0 0
119
+ 9 44 1 0 0 0
120
+ 9 45 1 0 0 0
121
+ 11 46 1 0 0 0
122
+ 11 47 1 0 0 0
123
+ 11 48 1 0 0 0
124
+ 15 49 1 0 0 0
125
+ 16 50 1 0 0 0
126
+ 16 51 1 0 0 0
127
+ 17 52 1 0 0 0
128
+ 18 53 1 0 0 0
129
+ 19 54 1 0 0 0
130
+ 20 55 1 0 0 0
131
+ 20 56 1 0 0 0
132
+ 22 57 1 0 0 0
133
+ 23 58 1 0 0 0
134
+ 24 59 1 0 0 0
135
+ 25 60 1 0 0 0
136
+ 26 61 1 0 0 0
137
+ 27 62 1 0 0 0
138
+ 27 63 1 0 0 0
139
+ 28 64 1 0 0 0
140
+ 28 65 1 0 0 0
141
+ 30 66 1 0 0 0
142
+ 31 67 1 0 0 0
143
+ 32 68 1 0 0 0
144
+ 35 69 1 0 0 0
145
+ M END
146
+ $$$$
2c8x/2c8x_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2c8x/2c8x_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2cej/2cej_ligand.mol2 ADDED
@@ -0,0 +1,193 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:56 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2cej_ligand
7
+ 87 90 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C23 14.7990 22.1140 7.9090 C.ar 1 1AH -0.0411
14
+ 2 C24 14.2840 20.9720 8.6230 C.ar 1 1AH -0.0604
15
+ 3 C25 15.1580 20.1610 9.4240 C.ar 1 1AH -0.0686
16
+ 4 C26 16.5570 20.4900 9.5160 C.ar 1 1AH -0.0687
17
+ 5 C27 17.0770 21.6270 8.8100 C.ar 1 1AH -0.0686
18
+ 6 C28 16.2080 22.4410 8.0080 C.ar 1 1AH -0.0604
19
+ 7 C33 9.8270 23.7910 2.8810 C.ar 1 1AH 0.0051
20
+ 8 C34 10.3450 24.5120 1.7690 C.ar 1 1AH -0.0524
21
+ 9 C35 9.4820 25.3570 1.0200 C.ar 1 1AH -0.0588
22
+ 10 C36 8.1050 25.4730 1.3930 C.ar 1 1AH 0.0056
23
+ 11 C37 7.5870 24.7400 2.5030 C.ar 1 1AH -0.0588
24
+ 12 C38 8.4480 23.8980 3.2480 C.ar 1 1AH -0.0524
25
+ 13 C32 10.7490 22.9350 3.6710 C.3 1 1AH 0.0279
26
+ 14 C7 5.5460 27.2890 4.6170 C.3 1 1AH 0.0663
27
+ 15 C4 12.6900 22.6490 4.6390 C.3 1 1AH 0.0335
28
+ 16 O3 8.2660 27.6630 5.1840 O.2 1 1AH -0.3774
29
+ 17 N1 8.2980 25.7790 6.4460 N.am 1 1AH -0.2405
30
+ 18 C22 13.8670 22.9520 7.0240 C.3 1 1AH 0.0222
31
+ 19 O6 14.9360 23.5260 4.9140 O.3 1 1AH -0.3781
32
+ 20 O8 6.3440 26.4270 5.4320 O.3 1 1AH -0.2672
33
+ 21 C10 14.4260 21.1560 5.2090 C.2 1 1AH 0.2370
34
+ 22 O11 13.5450 20.2820 5.1370 O.2 1 1AH -0.3412
35
+ 23 N12 15.7200 20.8040 5.1140 N.am 1 1AH -0.2677
36
+ 24 C51 16.1280 19.4050 4.9480 C.3 1 1AH 0.1008
37
+ 25 C52 16.1050 18.8570 3.5460 C.ar 1 1AH -0.0131
38
+ 26 C57 17.1280 17.9010 3.4230 C.ar 1 1AH -0.0360
39
+ 27 C53 15.2430 19.1780 2.4470 C.ar 1 1AH -0.0646
40
+ 28 C54 15.4520 18.4970 1.2010 C.ar 1 1AH -0.0754
41
+ 29 C55 16.5020 17.5210 1.0810 C.ar 1 1AH -0.0755
42
+ 30 C59 17.5640 19.1040 5.4340 C.3 1 1AH 0.0952
43
+ 31 O60 18.4930 20.0600 4.9250 O.3 1 1AH -0.3856
44
+ 32 C30 7.6580 26.6680 5.6650 C.2 1 1AH 0.3216
45
+ 33 C56 17.3530 17.2110 2.1980 C.ar 1 1AH -0.0667
46
+ 34 C58 17.8820 17.7640 4.7340 C.3 1 1AH 0.0085
47
+ 35 C41 9.7180 25.7970 6.8500 C.3 1 1AH 0.1419
48
+ 36 C42 9.8000 26.0620 8.3980 C.3 1 1AH 0.0027
49
+ 37 C43 9.1510 27.4140 8.8140 C.3 1 1AH -0.0558
50
+ 38 C1 13.9900 22.6400 5.4810 C.3 1 1AH 0.1955
51
+ 39 C44 11.2420 26.0950 8.9250 C.3 1 1AH -0.0558
52
+ 40 C45 10.3790 24.4880 6.3210 C.2 1 1AH 0.2392
53
+ 41 N24 11.7750 23.7090 4.4380 N.4 1 1AH 0.3817
54
+ 42 O46 10.0150 23.3910 6.7380 O.2 1 1AH -0.3898
55
+ 43 N47 11.3600 24.6310 5.3950 N.am 1 1AH -0.2495
56
+ 44 BR 6.9720 26.6170 0.4190 Br 1 1AH -0.0561
57
+ 45 C86 9.0240 24.9560 9.1370 C.3 1 1AH -0.0558
58
+ 46 H1 13.2309 20.7240 8.5549 H 1 1AH 0.0557
59
+ 47 H2 14.7654 19.3032 9.9580 H 1 1AH 0.0599
60
+ 48 H3 17.2184 19.8784 10.1191 H 1 1AH 0.0559
61
+ 49 H4 18.1305 21.8719 8.8829 H 1 1AH 0.0599
62
+ 50 H5 16.6047 23.2989 7.4772 H 1 1AH 0.0557
63
+ 51 H6 11.3896 24.4175 1.4953 H 1 1AH 0.0566
64
+ 52 H7 9.8647 25.9109 0.1704 H 1 1AH 0.0626
65
+ 53 H8 6.5410 24.8274 2.7739 H 1 1AH 0.0626
66
+ 54 H9 8.0642 23.3371 4.0925 H 1 1AH 0.0566
67
+ 55 H10 11.2703 22.2556 2.9806 H 1 1AH 0.0994
68
+ 56 H11 10.1526 22.3467 4.3838 H 1 1AH 0.0994
69
+ 57 H12 4.5182 26.9000 4.5687 H 1 1AH 0.0575
70
+ 58 H13 5.9701 27.3311 3.6029 H 1 1AH 0.0575
71
+ 59 H14 5.5356 28.2991 5.0523 H 1 1AH 0.0575
72
+ 60 H15 12.0814 21.8370 5.0636 H 1 1AH 0.0838
73
+ 61 H16 13.0163 22.3714 3.6259 H 1 1AH 0.0838
74
+ 62 H17 7.7489 25.0186 6.7928 H 1 1AH 0.1899
75
+ 63 H18 14.1042 24.0145 7.1815 H 1 1AH 0.0443
76
+ 64 H19 12.8296 22.7580 7.3339 H 1 1AH 0.0443
77
+ 65 H20 14.6452 24.4215 5.0408 H 1 1AH 0.2083
78
+ 66 H21 16.4225 21.5144 5.1576 H 1 1AH 0.1887
79
+ 67 H22 15.4257 18.8130 5.5532 H 1 1AH 0.0734
80
+ 68 H23 14.4550 19.9147 2.5538 H 1 1AH 0.0538
81
+ 69 H24 14.8183 18.7182 0.3498 H 1 1AH 0.0541
82
+ 70 H25 16.6538 17.0124 0.1358 H 1 1AH 0.0541
83
+ 71 H26 17.6218 19.0390 6.5305 H 1 1AH 0.0659
84
+ 72 H27 18.2477 20.9280 5.2230 H 1 1AH 0.2103
85
+ 73 H28 18.1427 16.4736 2.1100 H 1 1AH 0.0537
86
+ 74 H29 18.9626 17.6500 4.5628 H 1 1AH 0.0439
87
+ 75 H30 17.5115 16.9100 5.3200 H 1 1AH 0.0439
88
+ 76 H31 10.2195 26.6397 6.3517 H 1 1AH 0.0806
89
+ 77 H32 9.2387 27.5431 9.9029 H 1 1AH 0.0237
90
+ 78 H33 8.0885 27.4137 8.5292 H 1 1AH 0.0237
91
+ 79 H34 9.6671 28.2408 8.3040 H 1 1AH 0.0237
92
+ 80 H35 11.7516 25.1575 8.6577 H 1 1AH 0.0237
93
+ 81 H36 11.2300 26.2067 10.0192 H 1 1AH 0.0237
94
+ 82 H37 11.7773 26.9443 8.4756 H 1 1AH 0.0237
95
+ 83 H38 12.2266 24.3165 3.7724 H 1 1AH 0.2321
96
+ 84 H39 11.8444 25.5058 5.4005 H 1 1AH 0.2383
97
+ 85 H40 7.9888 24.9242 8.7663 H 1 1AH 0.0237
98
+ 86 H41 9.0206 25.1689 10.2162 H 1 1AH 0.0237
99
+ 87 H42 9.5082 23.9850 8.9563 H 1 1AH 0.0237
100
+ @<TRIPOS>BOND
101
+ 1 1 2 ar
102
+ 2 1 6 ar
103
+ 3 18 1 1
104
+ 4 2 3 ar
105
+ 5 3 4 ar
106
+ 6 5 4 ar
107
+ 7 6 5 ar
108
+ 8 7 8 ar
109
+ 9 7 12 ar
110
+ 10 13 7 1
111
+ 11 8 9 ar
112
+ 12 9 10 ar
113
+ 13 11 10 ar
114
+ 14 10 44 1
115
+ 15 12 11 ar
116
+ 16 41 13 1
117
+ 17 20 14 1
118
+ 18 15 38 1
119
+ 19 41 15 1
120
+ 20 32 16 2
121
+ 21 17 32 am
122
+ 22 35 17 1
123
+ 23 38 18 1
124
+ 24 38 19 1
125
+ 25 32 20 1
126
+ 26 21 22 2
127
+ 27 21 23 am
128
+ 28 38 21 1
129
+ 29 23 24 1
130
+ 30 24 25 1
131
+ 31 24 30 1
132
+ 32 25 26 ar
133
+ 33 25 27 ar
134
+ 34 26 33 ar
135
+ 35 34 26 1
136
+ 36 27 28 ar
137
+ 37 28 29 ar
138
+ 38 33 29 ar
139
+ 39 30 31 1
140
+ 40 30 34 1
141
+ 41 35 36 1
142
+ 42 40 35 1
143
+ 43 36 37 1
144
+ 44 36 39 1
145
+ 45 36 45 1
146
+ 46 40 42 2
147
+ 47 43 40 am
148
+ 48 41 43 1
149
+ 49 2 46 1
150
+ 50 3 47 1
151
+ 51 4 48 1
152
+ 52 5 49 1
153
+ 53 6 50 1
154
+ 54 8 51 1
155
+ 55 9 52 1
156
+ 56 11 53 1
157
+ 57 12 54 1
158
+ 58 13 55 1
159
+ 59 13 56 1
160
+ 60 14 57 1
161
+ 61 14 58 1
162
+ 62 14 59 1
163
+ 63 15 60 1
164
+ 64 15 61 1
165
+ 65 17 62 1
166
+ 66 18 63 1
167
+ 67 18 64 1
168
+ 68 19 65 1
169
+ 69 23 66 1
170
+ 70 24 67 1
171
+ 71 27 68 1
172
+ 72 28 69 1
173
+ 73 29 70 1
174
+ 74 30 71 1
175
+ 75 31 72 1
176
+ 76 33 73 1
177
+ 77 34 74 1
178
+ 78 34 75 1
179
+ 79 35 76 1
180
+ 80 37 77 1
181
+ 81 37 78 1
182
+ 82 37 79 1
183
+ 83 39 80 1
184
+ 84 39 81 1
185
+ 85 39 82 1
186
+ 86 41 83 1
187
+ 87 43 84 1
188
+ 88 45 85 1
189
+ 89 45 86 1
190
+ 90 45 87 1
191
+ @<TRIPOS>SUBSTRUCTURE
192
+ 1 1AH 1
193
+
2cej/2cej_ligand.sdf ADDED
@@ -0,0 +1,183 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2cej_ligand
2
+ -I-interpret-
3
+
4
+ 87 90 0 0 0 0 0 0 0 0999 V2000
5
+ 14.7990 22.1140 7.9090 C 0 0 0 0 0
6
+ 14.2840 20.9720 8.6230 C 0 0 0 0 0
7
+ 15.1580 20.1610 9.4240 C 0 0 0 0 0
8
+ 16.5570 20.4900 9.5160 C 0 0 0 0 0
9
+ 17.0770 21.6270 8.8100 C 0 0 0 0 0
10
+ 16.2080 22.4410 8.0080 C 0 0 0 0 0
11
+ 9.8270 23.7910 2.8810 C 0 0 0 0 0
12
+ 10.3450 24.5120 1.7690 C 0 0 0 0 0
13
+ 9.4820 25.3570 1.0200 C 0 0 0 0 0
14
+ 8.1050 25.4730 1.3930 C 0 0 0 0 0
15
+ 7.5870 24.7400 2.5030 C 0 0 0 0 0
16
+ 8.4480 23.8980 3.2480 C 0 0 0 0 0
17
+ 10.7490 22.9350 3.6710 C 0 0 0 0 0
18
+ 5.5460 27.2890 4.6170 C 0 0 0 0 0
19
+ 12.6900 22.6490 4.6390 C 0 0 0 0 0
20
+ 8.2660 27.6630 5.1840 O 0 0 0 0 0
21
+ 8.2980 25.7790 6.4460 N 0 0 0 0 0
22
+ 13.8670 22.9520 7.0240 C 0 0 0 0 0
23
+ 14.9360 23.5260 4.9140 O 0 0 0 0 0
24
+ 6.3440 26.4270 5.4320 O 0 0 0 0 0
25
+ 14.4260 21.1560 5.2090 C 0 0 0 0 0
26
+ 13.5450 20.2820 5.1370 O 0 0 0 0 0
27
+ 15.7200 20.8040 5.1140 N 0 0 0 0 0
28
+ 16.1280 19.4050 4.9480 C 0 0 0 0 0
29
+ 16.1050 18.8570 3.5460 C 0 0 0 0 0
30
+ 17.1280 17.9010 3.4230 C 0 0 0 0 0
31
+ 15.2430 19.1780 2.4470 C 0 0 0 0 0
32
+ 15.4520 18.4970 1.2010 C 0 0 0 0 0
33
+ 16.5020 17.5210 1.0810 C 0 0 0 0 0
34
+ 17.5640 19.1040 5.4340 C 0 0 0 0 0
35
+ 18.4930 20.0600 4.9250 O 0 0 0 0 0
36
+ 7.6580 26.6680 5.6650 C 0 0 0 0 0
37
+ 17.3530 17.2110 2.1980 C 0 0 0 0 0
38
+ 17.8820 17.7640 4.7340 C 0 0 0 0 0
39
+ 9.7180 25.7970 6.8500 C 0 0 0 0 0
40
+ 9.8000 26.0620 8.3980 C 0 0 0 0 0
41
+ 9.1510 27.4140 8.8140 C 0 0 0 0 0
42
+ 13.9900 22.6400 5.4810 C 0 0 0 0 0
43
+ 11.2420 26.0950 8.9250 C 0 0 0 0 0
44
+ 10.3790 24.4880 6.3210 C 0 0 0 0 0
45
+ 11.7750 23.7090 4.4380 N 0 3 0 0 0
46
+ 10.0150 23.3910 6.7380 O 0 0 0 0 0
47
+ 11.3600 24.6310 5.3950 N 0 0 0 0 0
48
+ 6.9720 26.6170 0.4190 Br 0 0 0 0 0
49
+ 9.0240 24.9560 9.1370 C 0 0 0 0 0
50
+ 13.2251 20.7227 8.5545 H 0 0 0 0 0
51
+ 14.7632 19.2985 9.9610 H 0 0 0 0 0
52
+ 17.2220 19.8751 10.1224 H 0 0 0 0 0
53
+ 18.1363 21.8732 8.8833 H 0 0 0 0 0
54
+ 16.6069 23.3036 7.4743 H 0 0 0 0 0
55
+ 11.3954 24.4170 1.4938 H 0 0 0 0 0
56
+ 9.8668 25.9140 0.1657 H 0 0 0 0 0
57
+ 6.5353 24.8279 2.7754 H 0 0 0 0 0
58
+ 8.0621 23.3340 4.0971 H 0 0 0 0 0
59
+ 11.2811 22.2929 2.9691 H 0 0 0 0 0
60
+ 10.1462 22.3854 4.3939 H 0 0 0 0 0
61
+ 5.5365 28.2895 5.0494 H 0 0 0 0 0
62
+ 5.9673 27.3299 3.6125 H 0 0 0 0 0
63
+ 4.5279 26.9025 4.5699 H 0 0 0 0 0
64
+ 12.0738 21.9516 5.2064 H 0 0 0 0 0
65
+ 13.0964 22.5360 3.6339 H 0 0 0 0 0
66
+ 7.7379 25.0034 6.7997 H 0 0 0 0 0
67
+ 14.1425 23.9972 7.1646 H 0 0 0 0 0
68
+ 12.8445 22.7175 7.3198 H 0 0 0 0 0
69
+ 15.7386 23.5153 5.4407 H 0 0 0 0 0
70
+ 16.4365 21.5286 5.1585 H 0 0 0 0 0
71
+ 15.3600 18.9276 5.5566 H 0 0 0 0 0
72
+ 14.4507 19.9188 2.5544 H 0 0 0 0 0
73
+ 14.8147 18.7195 0.3451 H 0 0 0 0 0
74
+ 16.6546 17.0096 0.1306 H 0 0 0 0 0
75
+ 17.6338 19.1066 6.5218 H 0 0 0 0 0
76
+ 19.3741 19.8487 5.2423 H 0 0 0 0 0
77
+ 18.1470 16.4695 2.1095 H 0 0 0 0 0
78
+ 18.9499 17.5915 4.6001 H 0 0 0 0 0
79
+ 17.5797 16.8928 5.3151 H 0 0 0 0 0
80
+ 10.2953 26.6094 6.4085 H 0 0 0 0 0
81
+ 9.6632 28.2323 8.3080 H 0 0 0 0 0
82
+ 8.0983 27.4124 8.5313 H 0 0 0 0 0
83
+ 9.2385 27.5408 9.8931 H 0 0 0 0 0
84
+ 11.7221 25.1368 8.7264 H 0 0 0 0 0
85
+ 11.7930 26.8900 8.4225 H 0 0 0 0 0
86
+ 11.2308 26.2816 9.9989 H 0 0 0 0 0
87
+ 12.2265 24.5189 4.0130 H 0 0 0 0 0
88
+ 11.8541 25.5233 5.4006 H 0 0 0 0 0
89
+ 7.9825 24.9680 8.8158 H 0 0 0 0 0
90
+ 9.4659 23.9869 8.9052 H 0 0 0 0 0
91
+ 9.0763 25.1330 10.2113 H 0 0 0 0 0
92
+ 1 2 4 0 0 0
93
+ 1 6 4 0 0 0
94
+ 18 1 1 0 0 0
95
+ 2 3 4 0 0 0
96
+ 3 4 4 0 0 0
97
+ 5 4 4 0 0 0
98
+ 6 5 4 0 0 0
99
+ 7 8 4 0 0 0
100
+ 7 12 4 0 0 0
101
+ 13 7 1 0 0 0
102
+ 8 9 4 0 0 0
103
+ 9 10 4 0 0 0
104
+ 11 10 4 0 0 0
105
+ 10 44 1 0 0 0
106
+ 12 11 4 0 0 0
107
+ 41 13 1 0 0 0
108
+ 20 14 1 0 0 0
109
+ 15 38 1 0 0 0
110
+ 41 15 1 0 0 0
111
+ 32 16 2 0 0 0
112
+ 17 32 1 0 0 0
113
+ 35 17 1 0 0 0
114
+ 38 18 1 0 0 0
115
+ 38 19 1 0 0 0
116
+ 32 20 1 0 0 0
117
+ 21 22 2 0 0 0
118
+ 21 23 1 0 0 0
119
+ 38 21 1 0 0 0
120
+ 23 24 1 0 0 0
121
+ 24 25 1 0 0 0
122
+ 24 30 1 0 0 0
123
+ 25 26 4 0 0 0
124
+ 25 27 4 0 0 0
125
+ 26 33 4 0 0 0
126
+ 34 26 1 0 0 0
127
+ 27 28 4 0 0 0
128
+ 28 29 4 0 0 0
129
+ 33 29 4 0 0 0
130
+ 30 31 1 0 0 0
131
+ 30 34 1 0 0 0
132
+ 35 36 1 0 0 0
133
+ 40 35 1 0 0 0
134
+ 36 37 1 0 0 0
135
+ 36 39 1 0 0 0
136
+ 36 45 1 0 0 0
137
+ 40 42 2 0 0 0
138
+ 43 40 1 0 0 0
139
+ 41 43 1 0 0 0
140
+ 2 46 1 0 0 0
141
+ 3 47 1 0 0 0
142
+ 4 48 1 0 0 0
143
+ 5 49 1 0 0 0
144
+ 6 50 1 0 0 0
145
+ 8 51 1 0 0 0
146
+ 9 52 1 0 0 0
147
+ 11 53 1 0 0 0
148
+ 12 54 1 0 0 0
149
+ 13 55 1 0 0 0
150
+ 13 56 1 0 0 0
151
+ 14 57 1 0 0 0
152
+ 14 58 1 0 0 0
153
+ 14 59 1 0 0 0
154
+ 15 60 1 0 0 0
155
+ 15 61 1 0 0 0
156
+ 17 62 1 0 0 0
157
+ 18 63 1 0 0 0
158
+ 18 64 1 0 0 0
159
+ 19 65 1 0 0 0
160
+ 23 66 1 0 0 0
161
+ 24 67 1 0 0 0
162
+ 27 68 1 0 0 0
163
+ 28 69 1 0 0 0
164
+ 29 70 1 0 0 0
165
+ 30 71 1 0 0 0
166
+ 31 72 1 0 0 0
167
+ 33 73 1 0 0 0
168
+ 34 74 1 0 0 0
169
+ 34 75 1 0 0 0
170
+ 35 76 1 0 0 0
171
+ 37 77 1 0 0 0
172
+ 37 78 1 0 0 0
173
+ 37 79 1 0 0 0
174
+ 39 80 1 0 0 0
175
+ 39 81 1 0 0 0
176
+ 39 82 1 0 0 0
177
+ 41 83 1 0 0 0
178
+ 43 84 1 0 0 0
179
+ 45 85 1 0 0 0
180
+ 45 86 1 0 0 0
181
+ 45 87 1 0 0 0
182
+ M END
183
+ $$$$