Hugging Face's logo

Datasets:
THU-ATOM
/
PDBbind

Dataset card Files
xet
 Community
linbc20 commited on
Commit
93546e7
·
verified ·
1 Parent(s): 3dd35fb

Add batch 106

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 1bcu/1bcu_ligand.mol2 +72 -0
  2. 1bcu/1bcu_ligand.sdf +62 -0
  3. 1bcu/1bcu_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1bcu/1bcu_protein_processed_fix.pdb +0 -0
  5. 1bzj/1bzj_ligand.mol2 +69 -0
  6. 1bzj/1bzj_ligand.sdf +65 -0
  7. 1bzj/1bzj_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1bzj/1bzj_protein_processed_fix.pdb +0 -0
  9. 1ec1/1ec1_ligand.mol2 +227 -0
  10. 1ec1/1ec1_ligand.sdf +217 -0
  11. 1ec1/1ec1_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1ec1/1ec1_protein_processed_fix.pdb +0 -0
  13. 1n5r/1n5r_ligand.mol2 +149 -0
  14. 1n5r/1n5r_ligand.sdf +139 -0
  15. 1n5r/1n5r_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1n5r/1n5r_protein_processed_fix.pdb +0 -0
  17. 1nlp/1nlp_ligand.mol2 +335 -0
  18. 1nlp/1nlp_ligand.sdf +325 -0
  19. 1nlp/1nlp_protein_esmfold_aligned_tr_fix.pdb +455 -0
  20. 1nlp/1nlp_protein_processed_fix.pdb +877 -0
  21. 1pu8/1pu8_ligand.mol2 +54 -0
  22. 1pu8/1pu8_ligand.sdf +40 -0
  23. 1pu8/1pu8_protein_processed_fix.pdb +0 -0
  24. 1q1y/1q1y_protein_esmfold_aligned_tr_fix.pdb +0 -0
  25. 1q1y/1q1y_protein_processed_fix.pdb +0 -0
  26. 1xo2/1xo2_ligand.mol2 +80 -0
  27. 1xo2/1xo2_ligand.sdf +70 -0
  28. 1xo2/1xo2_protein_esmfold_aligned_tr_fix.pdb +0 -0
  29. 1xo2/1xo2_protein_processed_fix.pdb +0 -0
  30. 2ajb/2ajb_ligand.mol2 +132 -0
  31. 2ajb/2ajb_ligand.sdf +124 -0
  32. 2ajb/2ajb_protein_esmfold_aligned_tr_fix.pdb +0 -0
  33. 2ajb/2ajb_protein_processed_fix.pdb +0 -0
  34. 2an5/2an5_ligand.mol2 +69 -0
  35. 2an5/2an5_ligand.sdf +59 -0
  36. 2an5/2an5_protein_esmfold_aligned_tr_fix.pdb +0 -0
  37. 2an5/2an5_protein_processed_fix.pdb +0 -0
  38. 2buv/2buv_ligand.mol2 +48 -0
  39. 2buv/2buv_ligand.sdf +40 -0
  40. 2buv/2buv_protein_esmfold_aligned_tr_fix.pdb +0 -0
  41. 2buv/2buv_protein_processed_fix.pdb +0 -0
  42. 2ccs/2ccs_ligand.mol2 +90 -0
  43. 2ccs/2ccs_ligand.sdf +78 -0
  44. 2ccs/2ccs_protein_esmfold_aligned_tr_fix.pdb +0 -0
  45. 2ccs/2ccs_protein_processed_fix.pdb +0 -0
  46. 2fqy/2fqy_ligand.mol2 +82 -0
  47. 2fqy/2fqy_ligand.sdf +72 -0
  48. 2fqy/2fqy_protein_esmfold_aligned_tr_fix.pdb +0 -0
  49. 2fqy/2fqy_protein_processed_fix.pdb +0 -0
  50. 2hmw/2hmw_ligand.mol2 +104 -0
1bcu/1bcu_ligand.mol2 ADDED
@@ -0,0 +1,72 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1bcu_ligand
7
+ 27 29 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 8.9820 23.1820 49.5160 C.ar 1 PRL -0.0483
14
+ 2 C2 9.6700 23.6490 48.4750 C.ar 1 PRL -0.0317
15
+ 3 C3 10.6650 22.8510 47.7940 C.ar 1 PRL 0.0415
16
+ 4 C4 10.9020 21.5730 48.2640 C.ar 1 PRL -0.0313
17
+ 5 C5 9.9390 17.8640 51.1430 C.ar 1 PRL -0.0313
18
+ 6 C6 9.2310 17.2530 52.1630 C.ar 1 PRL 0.0415
19
+ 7 C7 8.2220 18.0300 52.8520 C.ar 1 PRL -0.0317
20
+ 8 C8 7.9680 19.2990 52.5280 C.ar 1 PRL -0.0483
21
+ 9 C9 8.4750 21.2720 51.0580 C.ar 1 PRL -0.0279
22
+ 10 N10 10.3850 19.7760 49.7680 N.ar 1 PRL -0.3286
23
+ 11 C11 10.1960 21.0700 49.3360 C.ar 1 PRL 0.0162
24
+ 12 C12 8.6900 19.9650 51.4640 C.ar 1 PRL 0.0016
25
+ 13 C13 9.1900 21.8460 50.0200 C.ar 1 PRL 0.0016
26
+ 14 C14 9.6910 19.1730 50.7930 C.ar 1 PRL 0.0162
27
+ 15 N15 11.2740 23.3260 46.6840 N.pl3 1 PRL -0.3324
28
+ 16 N16 9.4530 15.9620 52.5020 N.pl3 1 PRL -0.3324
29
+ 17 H1 8.2489 23.8205 49.9955 H 1 PRL 0.0666
30
+ 18 H2 9.4780 24.6579 48.1280 H 1 PRL 0.0587
31
+ 19 H3 11.6536 20.9575 47.7829 H 1 PRL 0.0438
32
+ 20 H4 10.7001 17.3042 50.6115 H 1 PRL 0.0438
33
+ 21 H5 7.6572 17.5677 53.6535 H 1 PRL 0.0587
34
+ 22 H6 7.2050 19.8431 53.0728 H 1 PRL 0.0666
35
+ 23 H7 7.7239 21.8637 51.5686 H 1 PRL 0.0848
36
+ 24 H8 11.0771 24.2830 46.3581 H 1 PRL 0.1756
37
+ 25 H9 11.9348 22.7308 46.1644 H 1 PRL 0.1756
38
+ 26 H10 10.1726 15.4160 52.0071 H 1 PRL 0.1756
39
+ 27 H11 8.9024 15.5253 53.2550 H 1 PRL 0.1756
40
+ @<TRIPOS>BOND
41
+ 1 1 13 ar
42
+ 2 1 2 ar
43
+ 3 2 3 ar
44
+ 4 3 15 1
45
+ 5 3 4 ar
46
+ 6 4 11 ar
47
+ 7 11 10 ar
48
+ 8 11 13 ar
49
+ 9 13 9 ar
50
+ 10 9 12 ar
51
+ 11 12 8 ar
52
+ 12 12 14 ar
53
+ 13 14 5 ar
54
+ 14 14 10 ar
55
+ 15 5 6 ar
56
+ 16 6 16 1
57
+ 17 6 7 ar
58
+ 18 7 8 ar
59
+ 19 1 17 1
60
+ 20 2 18 1
61
+ 21 4 19 1
62
+ 22 5 20 1
63
+ 23 7 21 1
64
+ 24 8 22 1
65
+ 25 9 23 1
66
+ 26 15 24 1
67
+ 27 15 25 1
68
+ 28 16 26 1
69
+ 29 16 27 1
70
+ @<TRIPOS>SUBSTRUCTURE
71
+ 1 PRL 1
72
+
1bcu/1bcu_ligand.sdf ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1bcu_ligand
2
+ -I-interpret-
3
+
4
+ 27 29 0 0 0 0 0 0 0 0999 V2000
5
+ 8.9820 23.1820 49.5160 C 0 0 0 0 0
6
+ 9.6700 23.6490 48.4750 C 0 0 0 0 0
7
+ 10.6650 22.8510 47.7940 C 0 0 0 0 0
8
+ 10.9020 21.5730 48.2640 C 0 0 0 0 0
9
+ 9.9390 17.8640 51.1430 C 0 0 0 0 0
10
+ 9.2310 17.2530 52.1630 C 0 0 0 0 0
11
+ 8.2220 18.0300 52.8520 C 0 0 0 0 0
12
+ 7.9680 19.2990 52.5280 C 0 0 0 0 0
13
+ 8.4750 21.2720 51.0580 C 0 0 0 0 0
14
+ 10.3850 19.7760 49.7680 N 0 0 0 0 0
15
+ 10.1960 21.0700 49.3360 C 0 0 0 0 0
16
+ 8.6900 19.9650 51.4640 C 0 0 0 0 0
17
+ 9.1900 21.8460 50.0200 C 0 0 0 0 0
18
+ 9.6910 19.1730 50.7930 C 0 0 0 0 0
19
+ 11.2740 23.3260 46.6840 N 0 0 0 0 0
20
+ 9.4530 15.9620 52.5020 N 0 0 0 0 0
21
+ 8.2449 23.8241 49.9982 H 0 0 0 0 0
22
+ 9.4769 24.6634 48.1261 H 0 0 0 0 0
23
+ 11.6577 20.9541 47.7803 H 0 0 0 0 0
24
+ 10.7043 17.3011 50.6086 H 0 0 0 0 0
25
+ 7.6541 17.5651 53.6579 H 0 0 0 0 0
26
+ 7.2007 19.8461 53.0758 H 0 0 0 0 0
27
+ 7.7197 21.8670 51.5714 H 0 0 0 0 0
28
+ 11.0318 24.2495 46.3250 H 0 0 0 0 0
29
+ 11.9755 22.7608 46.2057 H 0 0 0 0 0
30
+ 10.1552 15.4169 52.0019 H 0 0 0 0 0
31
+ 8.9181 15.5339 53.2577 H 0 0 0 0 0
32
+ 1 13 4 0 0 0
33
+ 1 2 4 0 0 0
34
+ 2 3 4 0 0 0
35
+ 3 15 1 0 0 0
36
+ 3 4 4 0 0 0
37
+ 4 11 4 0 0 0
38
+ 11 10 4 0 0 0
39
+ 11 13 4 0 0 0
40
+ 13 9 4 0 0 0
41
+ 9 12 4 0 0 0
42
+ 12 8 4 0 0 0
43
+ 12 14 4 0 0 0
44
+ 14 5 4 0 0 0
45
+ 14 10 4 0 0 0
46
+ 5 6 4 0 0 0
47
+ 6 16 1 0 0 0
48
+ 6 7 4 0 0 0
49
+ 7 8 4 0 0 0
50
+ 1 17 1 0 0 0
51
+ 2 18 1 0 0 0
52
+ 4 19 1 0 0 0
53
+ 5 20 1 0 0 0
54
+ 7 21 1 0 0 0
55
+ 8 22 1 0 0 0
56
+ 9 23 1 0 0 0
57
+ 15 24 1 0 0 0
58
+ 15 25 1 0 0 0
59
+ 16 26 1 0 0 0
60
+ 16 27 1 0 0 0
61
+ M END
62
+ $$$$
1bcu/1bcu_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1bcu/1bcu_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1bzj/1bzj_ligand.mol2 ADDED
@@ -0,0 +1,69 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1bzj_ligand
7
+ 26 27 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 46.4480 15.8550 4.2270 C.3 1 PIC 0.2959
14
+ 2 C2 45.8550 14.9180 3.2840 C.ar 1 PIC 0.0295
15
+ 3 C3 44.7470 15.2970 2.4980 C.ar 1 PIC -0.0443
16
+ 4 C7 44.6670 10.9800 0.3540 C.ar 1 PIC 0.0224
17
+ 5 C8 45.7820 10.6110 1.1300 C.ar 1 PIC -0.0352
18
+ 6 C9 46.3650 11.4670 2.0570 C.ar 1 PIC -0.0345
19
+ 7 C10 45.8450 12.7410 2.2120 C.ar 1 PIC 0.0203
20
+ 8 C11 46.4100 13.6320 3.1300 C.ar 1 PIC -0.0140
21
+ 9 C12 44.0620 10.0090 -0.6600 C.2 1 PIC 0.0703
22
+ 10 C4 44.1660 14.4320 1.5820 C.ar 1 PIC -0.0397
23
+ 11 C5 44.7070 13.1440 1.4220 C.ar 1 PIC 0.0048
24
+ 12 C6 44.1320 12.2430 0.5070 C.ar 1 PIC -0.0263
25
+ 13 O1 43.0550 10.3370 -1.3530 O.co2 1 PIC -0.5577
26
+ 14 O2 44.5790 8.8700 -0.7610 O.co2 1 PIC -0.5577
27
+ 15 P 45.4230 16.0660 5.7000 P.3 1 PIC 0.0976
28
+ 16 OP1 46.0640 17.0350 6.6250 O.co2 1 PIC -0.5667
29
+ 17 OP2 45.3680 14.8540 6.5690 O.co2 1 PIC -0.5667
30
+ 18 OP3 43.8470 16.5390 5.4750 O.co2 1 PIC -0.5667
31
+ 19 F1 46.5800 17.0870 3.6580 F 1 PIC -0.2409
32
+ 20 F2 47.6970 15.4340 4.5350 F 1 PIC -0.2409
33
+ 21 H1 44.3371 16.2939 2.6130 H 1 PIC 0.0720
34
+ 22 H2 46.2024 9.6204 0.9995 H 1 PIC 0.0675
35
+ 23 H3 47.2131 11.1425 2.6491 H 1 PIC 0.0729
36
+ 24 H4 47.2698 13.3351 3.7196 H 1 PIC 0.1017
37
+ 25 H5 43.3077 14.7445 0.9983 H 1 PIC 0.0663
38
+ 26 H6 43.2691 12.5407 -0.0776 H 1 PIC 0.0699
39
+ @<TRIPOS>BOND
40
+ 1 1 15 1
41
+ 2 1 2 1
42
+ 3 2 8 ar
43
+ 4 2 3 ar
44
+ 5 3 10 ar
45
+ 6 10 11 ar
46
+ 7 11 12 ar
47
+ 8 11 7 ar
48
+ 9 7 8 ar
49
+ 10 7 6 ar
50
+ 11 6 5 ar
51
+ 12 5 4 ar
52
+ 13 4 12 ar
53
+ 14 4 9 1
54
+ 15 9 14 ar
55
+ 16 9 13 ar
56
+ 17 15 18 ar
57
+ 18 15 17 ar
58
+ 19 15 16 ar
59
+ 20 1 20 1
60
+ 21 1 19 1
61
+ 22 3 21 1
62
+ 23 5 22 1
63
+ 24 6 23 1
64
+ 25 8 24 1
65
+ 26 10 25 1
66
+ 27 12 26 1
67
+ @<TRIPOS>SUBSTRUCTURE
68
+ 1 PIC 1
69
+
1bzj/1bzj_ligand.sdf ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1bzj_ligand
2
+ -I-interpret-
3
+
4
+ 29 30 0 0 0 0 0 0 0 0999 V2000
5
+ 46.4480 15.8550 4.2270 C 0 0 0 0 0
6
+ 45.8550 14.9180 3.2840 C 0 0 0 0 0
7
+ 44.7470 15.2970 2.4980 C 0 0 0 0 0
8
+ 44.6670 10.9800 0.3540 C 0 0 0 0 0
9
+ 45.7820 10.6110 1.1300 C 0 0 0 0 0
10
+ 46.3650 11.4670 2.0570 C 0 0 0 0 0
11
+ 45.8450 12.7410 2.2120 C 0 0 0 0 0
12
+ 46.4100 13.6320 3.1300 C 0 0 0 0 0
13
+ 44.0620 10.0090 -0.6600 C 0 0 0 0 0
14
+ 44.1660 14.4320 1.5820 C 0 0 0 0 0
15
+ 44.7070 13.1440 1.4220 C 0 0 0 0 0
16
+ 44.1320 12.2430 0.5070 C 0 0 0 0 0
17
+ 43.0550 10.3370 -1.3530 O 0 0 0 0 0
18
+ 44.5790 8.8700 -0.7610 O 0 0 0 0 0
19
+ 45.4230 16.0660 5.7000 P 0 0 0 0 0
20
+ 46.0640 17.0350 6.6250 O 0 0 0 0 0
21
+ 45.3680 14.8540 6.5690 O 0 0 0 0 0
22
+ 43.8470 16.5390 5.4750 O 0 0 0 0 0
23
+ 46.5800 17.0870 3.6580 F 0 0 0 0 0
24
+ 47.6970 15.4340 4.5350 F 0 0 0 0 0
25
+ 44.3348 16.2994 2.6136 H 0 0 0 0 0
26
+ 46.2048 9.6149 0.9988 H 0 0 0 0 0
27
+ 47.2178 11.1407 2.6523 H 0 0 0 0 0
28
+ 47.2746 13.3334 3.7229 H 0 0 0 0 0
29
+ 43.3029 14.7462 0.9951 H 0 0 0 0 0
30
+ 43.2643 12.5424 -0.0808 H 0 0 0 0 0
31
+ 42.8022 11.2386 -1.1414 H 0 0 0 0 0
32
+ 44.9649 14.1310 6.0828 H 0 0 0 0 0
33
+ 43.4119 15.9252 4.8787 H 0 0 0 0 0
34
+ 1 15 1 0 0 0
35
+ 1 2 1 0 0 0
36
+ 2 8 4 0 0 0
37
+ 2 3 4 0 0 0
38
+ 3 10 4 0 0 0
39
+ 10 11 4 0 0 0
40
+ 11 12 4 0 0 0
41
+ 11 7 4 0 0 0
42
+ 7 8 4 0 0 0
43
+ 7 6 4 0 0 0
44
+ 6 5 4 0 0 0
45
+ 5 4 4 0 0 0
46
+ 4 12 4 0 0 0
47
+ 4 9 1 0 0 0
48
+ 9 14 2 0 0 0
49
+ 9 13 1 0 0 0
50
+ 15 18 1 0 0 0
51
+ 15 17 1 0 0 0
52
+ 15 16 2 0 0 0
53
+ 1 20 1 0 0 0
54
+ 1 19 1 0 0 0
55
+ 3 21 1 0 0 0
56
+ 5 22 1 0 0 0
57
+ 6 23 1 0 0 0
58
+ 8 24 1 0 0 0
59
+ 10 25 1 0 0 0
60
+ 12 26 1 0 0 0
61
+ 13 27 1 0 0 0
62
+ 17 28 1 0 0 0
63
+ 18 29 1 0 0 0
64
+ M END
65
+ $$$$
1bzj/1bzj_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1bzj/1bzj_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ec1/1ec1_ligand.mol2 ADDED
@@ -0,0 +1,227 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1ec1_ligand
7
+ 104 107 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 9.6990 24.1970 2.0210 C.ar 1 BEE -0.0193
14
+ 2 C2 8.8750 25.3280 1.7780 C.ar 1 BEE -0.0601
15
+ 3 C3 7.4870 25.2680 2.0450 C.ar 1 BEE -0.0652
16
+ 4 C4 6.9240 24.0700 2.5610 C.ar 1 BEE -0.0389
17
+ 5 C5 7.7450 22.9490 2.8020 C.ar 1 BEE -0.0652
18
+ 6 C6 9.1320 23.0130 2.5310 C.ar 1 BEE -0.0601
19
+ 7 C7 16.1290 22.2560 8.4860 C.ar 1 BEE -0.0193
20
+ 8 C8 15.2880 21.3820 9.2560 C.ar 1 BEE -0.0601
21
+ 9 C9 15.8300 20.2190 9.8780 C.ar 1 BEE -0.0652
22
+ 10 C10 17.2070 19.9410 9.7230 C.ar 1 BEE -0.0389
23
+ 11 C11 18.0500 20.8170 8.9500 C.ar 1 BEE -0.0652
24
+ 12 C12 17.5070 21.9760 8.3300 C.ar 1 BEE -0.0601
25
+ 13 C13 15.5360 23.4680 7.8280 C.3 1 BEE 0.0842
26
+ 14 O14 14.4830 23.0790 6.8890 O.3 1 BEE -0.3414
27
+ 15 C15 14.9750 22.6310 5.6020 C.3 1 BEE 0.1779
28
+ 16 C16 13.9660 23.0370 4.5340 C.3 1 BEE 0.1289
29
+ 17 C17 13.6090 24.4890 4.6210 C.3 1 BEE 0.1289
30
+ 18 C18 12.2440 24.7750 3.9330 C.3 1 BEE 0.1779
31
+ 19 C19 11.1130 24.7390 4.9470 C.2 1 BEE 0.2103
32
+ 20 O20 10.8580 23.6700 5.5050 O.2 1 BEE -0.3940
33
+ 21 N21 10.4450 25.8700 5.1860 N.am 1 BEE -0.2632
34
+ 22 C22 9.3130 26.0080 6.1470 C.3 1 BEE 0.1331
35
+ 23 C23 9.7950 26.6620 7.5070 C.3 1 BEE -0.0063
36
+ 24 C24 8.6220 26.8450 8.5390 C.3 1 BEE -0.0584
37
+ 25 C25 10.9290 25.8670 8.2170 C.3 1 BEE -0.0584
38
+ 26 C26 8.3280 26.9390 5.4710 C.2 1 BEE 0.2017
39
+ 27 O27 8.7550 27.9790 4.9110 O.2 1 BEE -0.3945
40
+ 28 N28 7.0060 26.5550 5.5290 N.am 1 BEE -0.2881
41
+ 29 C29 6.0290 27.4130 4.9020 C.3 1 BEE 0.0196
42
+ 30 O30 11.9830 23.7760 2.8750 O.3 1 BEE -0.3414
43
+ 31 C31 11.1740 24.2640 1.7440 C.3 1 BEE 0.0842
44
+ 32 O32 14.7300 25.2090 4.0680 O.3 1 BEE -0.3840
45
+ 33 O33 14.4920 22.6890 3.2060 O.3 1 BEE -0.3840
46
+ 34 C34 15.1860 21.1770 5.4980 C.2 1 BEE 0.2103
47
+ 35 O35 14.2600 20.4330 5.8250 O.2 1 BEE -0.3940
48
+ 36 N36 16.3780 20.7550 5.0390 N.am 1 BEE -0.2632
49
+ 37 C37 16.7070 19.3610 4.8750 C.3 1 BEE 0.1331
50
+ 38 C38 16.7420 18.9890 3.3390 C.3 1 BEE -0.0063
51
+ 39 C39 15.3530 19.1990 2.6090 C.3 1 BEE -0.0584
52
+ 40 C40 17.2320 17.5220 3.0970 C.3 1 BEE -0.0584
53
+ 41 C41 18.0850 19.2010 5.4630 C.2 1 BEE 0.2017
54
+ 42 O42 19.0310 19.9390 5.0590 O.2 1 BEE -0.3945
55
+ 43 N43 18.1920 18.2380 6.3980 N.am 1 BEE -0.2881
56
+ 44 C44 19.5140 18.0360 6.9900 C.3 1 BEE 0.0196
57
+ 45 S45 2.8320 24.2220 2.6690 S.3 1 BEE -0.0434
58
+ 46 C46 3.5320 23.3990 4.0830 C.2 1 BEE -0.0068
59
+ 47 C47 4.8620 23.3490 4.0530 C.2 1 BEE -0.0703
60
+ 48 C48 5.4290 23.9890 2.8530 C.2 1 BEE -0.0357
61
+ 49 C49 4.4780 24.4830 2.0530 C.2 1 BEE 0.0016
62
+ 50 S50 19.4380 17.0920 11.6130 S.3 1 BEE -0.0434
63
+ 51 C51 19.0340 18.6610 10.8970 C.2 1 BEE 0.0016
64
+ 52 C52 17.8000 18.7100 10.3870 C.2 1 BEE -0.0357
65
+ 53 C53 17.0800 17.4330 10.5500 C.2 1 BEE -0.0703
66
+ 54 C54 17.8140 16.5110 11.1690 C.2 1 BEE -0.0068
67
+ 55 H1 9.3110 26.2401 1.3867 H 1 BEE 0.0553
68
+ 56 H2 6.8574 26.1302 1.8572 H 1 BEE 0.0579
69
+ 57 H3 7.3124 22.0364 3.1957 H 1 BEE 0.0579
70
+ 58 H4 9.7597 22.1489 2.7163 H 1 BEE 0.0553
71
+ 59 H5 14.2335 21.6084 9.3649 H 1 BEE 0.0553
72
+ 60 H6 15.1966 19.5593 10.4599 H 1 BEE 0.0579
73
+ 61 H7 19.1046 20.5913 8.8403 H 1 BEE 0.0579
74
+ 62 H8 18.1396 22.6351 7.7465 H 1 BEE 0.0553
75
+ 63 H9 16.3254 24.0067 7.2834 H 1 BEE 0.0724
76
+ 64 H10 15.1082 24.1255 8.5991 H 1 BEE 0.0724
77
+ 65 H11 15.9349 23.1323 5.4091 H 1 BEE 0.0870
78
+ 66 H12 13.0453 22.4581 4.6990 H 1 BEE 0.0674
79
+ 67 H13 13.5067 24.7703 5.6795 H 1 BEE 0.0674
80
+ 68 H14 12.2820 25.7757 3.4778 H 1 BEE 0.0870
81
+ 69 H15 10.7252 26.6871 4.6821 H 1 BEE 0.1883
82
+ 70 H16 8.8547 25.0282 6.3469 H 1 BEE 0.0802
83
+ 71 H17 10.1883 27.6589 7.2590 H 1 BEE 0.0343
84
+ 72 H18 9.0124 27.3012 9.4607 H 1 BEE 0.0234
85
+ 73 H19 8.1830 25.8639 8.7730 H 1 BEE 0.0234
86
+ 74 H20 7.8504 27.4979 8.1051 H 1 BEE 0.0234
87
+ 75 H21 11.7671 25.7218 7.5195 H 1 BEE 0.0234
88
+ 76 H22 10.5448 24.8874 8.5375 H 1 BEE 0.0234
89
+ 77 H23 11.2767 26.4299 9.0958 H 1 BEE 0.0234
90
+ 78 H24 6.7326 25.7106 5.9898 H 1 BEE 0.1848
91
+ 79 H25 5.0257 26.9802 5.0290 H 1 BEE 0.0484
92
+ 80 H26 6.2558 27.5045 3.8295 H 1 BEE 0.0484
93
+ 81 H27 6.0609 28.4081 5.3697 H 1 BEE 0.0484
94
+ 82 H28 11.4475 25.3097 1.5399 H 1 BEE 0.0724
95
+ 83 H29 11.3954 23.6478 0.8601 H 1 BEE 0.0724
96
+ 84 H30 14.8318 24.9791 3.1518 H 1 BEE 0.2102
97
+ 85 H31 13.8342 22.8771 2.5468 H 1 BEE 0.2102
98
+ 86 H32 17.0672 21.4393 4.8007 H 1 BEE 0.1883
99
+ 87 H33 15.9800 18.7238 5.3998 H 1 BEE 0.0802
100
+ 88 H34 17.4683 19.6654 2.8646 H 1 BEE 0.0343
101
+ 89 H35 15.4504 18.9221 1.5489 H 1 BEE 0.0234
102
+ 90 H36 15.0541 20.2548 2.6862 H 1 BEE 0.0234
103
+ 91 H37 14.5894 18.5660 3.0846 H 1 BEE 0.0234
104
+ 92 H38 18.1973 17.3698 3.6021 H 1 BEE 0.0234
105
+ 93 H39 17.3518 17.3488 2.0174 H 1 BEE 0.0234
106
+ 94 H40 16.4913 16.8165 3.5016 H 1 BEE 0.0234
107
+ 95 H41 17.4047 17.6869 6.6746 H 1 BEE 0.1848
108
+ 96 H42 19.4632 17.2265 7.7331 H 1 BEE 0.0484
109
+ 97 H43 19.8417 18.9642 7.4809 H 1 BEE 0.0484
110
+ 98 H44 20.2315 17.7652 6.2014 H 1 BEE 0.0484
111
+ 99 H45 2.9336 22.9792 4.8903 H 1 BEE 0.0721
112
+ 100 H46 5.4659 22.8851 4.8315 H 1 BEE 0.0408
113
+ 101 H47 4.6915 24.9950 1.1159 H 1 BEE 0.0737
114
+ 102 H48 19.7239 19.5033 10.8747 H 1 BEE 0.0737
115
+ 103 H49 16.0619 17.2634 10.2028 H 1 BEE 0.0408
116
+ 104 H50 17.4578 15.5042 11.3822 H 1 BEE 0.0721
117
+ @<TRIPOS>BOND
118
+ 1 1 2 ar
119
+ 2 1 6 ar
120
+ 3 31 1 1
121
+ 4 2 3 ar
122
+ 5 3 4 ar
123
+ 6 5 4 ar
124
+ 7 4 48 1
125
+ 8 6 5 ar
126
+ 9 8 7 ar
127
+ 10 12 7 ar
128
+ 11 7 13 1
129
+ 12 9 8 ar
130
+ 13 10 9 ar
131
+ 14 10 11 ar
132
+ 15 11 12 ar
133
+ 16 13 14 1
134
+ 17 14 15 1
135
+ 18 15 16 1
136
+ 19 16 17 1
137
+ 20 17 18 1
138
+ 21 18 19 1
139
+ 22 18 30 1
140
+ 23 19 20 2
141
+ 24 19 21 am
142
+ 25 21 22 1
143
+ 26 22 23 1
144
+ 27 22 26 1
145
+ 28 23 24 1
146
+ 29 23 25 1
147
+ 30 26 27 2
148
+ 31 26 28 am
149
+ 32 28 29 1
150
+ 33 30 31 1
151
+ 34 17 32 1
152
+ 35 16 33 1
153
+ 36 15 34 1
154
+ 37 34 35 2
155
+ 38 34 36 am
156
+ 39 36 37 1
157
+ 40 37 38 1
158
+ 41 37 41 1
159
+ 42 38 39 1
160
+ 43 38 40 1
161
+ 44 41 42 2
162
+ 45 41 43 am
163
+ 46 43 44 1
164
+ 47 45 46 1
165
+ 48 47 46 2
166
+ 49 48 47 1
167
+ 50 48 49 2
168
+ 51 49 45 1
169
+ 52 51 50 1
170
+ 53 50 54 1
171
+ 54 52 51 2
172
+ 55 10 52 1
173
+ 56 52 53 1
174
+ 57 53 54 2
175
+ 58 2 55 1
176
+ 59 3 56 1
177
+ 60 5 57 1
178
+ 61 6 58 1
179
+ 62 8 59 1
180
+ 63 9 60 1
181
+ 64 11 61 1
182
+ 65 12 62 1
183
+ 66 13 63 1
184
+ 67 13 64 1
185
+ 68 15 65 1
186
+ 69 16 66 1
187
+ 70 17 67 1
188
+ 71 18 68 1
189
+ 72 21 69 1
190
+ 73 22 70 1
191
+ 74 23 71 1
192
+ 75 24 72 1
193
+ 76 24 73 1
194
+ 77 24 74 1
195
+ 78 25 75 1
196
+ 79 25 76 1
197
+ 80 25 77 1
198
+ 81 28 78 1
199
+ 82 29 79 1
200
+ 83 29 80 1
201
+ 84 29 81 1
202
+ 85 31 82 1
203
+ 86 31 83 1
204
+ 87 32 84 1
205
+ 88 33 85 1
206
+ 89 36 86 1
207
+ 90 37 87 1
208
+ 91 38 88 1
209
+ 92 39 89 1
210
+ 93 39 90 1
211
+ 94 39 91 1
212
+ 95 40 92 1
213
+ 96 40 93 1
214
+ 97 40 94 1
215
+ 98 43 95 1
216
+ 99 44 96 1
217
+ 100 44 97 1
218
+ 101 44 98 1
219
+ 102 46 99 1
220
+ 103 47 100 1
221
+ 104 49 101 1
222
+ 105 51 102 1
223
+ 106 53 103 1
224
+ 107 54 104 1
225
+ @<TRIPOS>SUBSTRUCTURE
226
+ 1 BEE 1
227
+
1ec1/1ec1_ligand.sdf ADDED
@@ -0,0 +1,217 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1ec1_ligand
2
+ -I-interpret-
3
+
4
+ 104107 0 0 0 0 0 0 0 0999 V2000
5
+ 9.6990 24.1970 2.0210 C 0 0 0 0 0
6
+ 8.8750 25.3280 1.7780 C 0 0 0 0 0
7
+ 7.4870 25.2680 2.0450 C 0 0 0 0 0
8
+ 6.9240 24.0700 2.5610 C 0 0 0 0 0
9
+ 7.7450 22.9490 2.8020 C 0 0 0 0 0
10
+ 9.1320 23.0130 2.5310 C 0 0 0 0 0
11
+ 16.1290 22.2560 8.4860 C 0 0 0 0 0
12
+ 15.2880 21.3820 9.2560 C 0 0 0 0 0
13
+ 15.8300 20.2190 9.8780 C 0 0 0 0 0
14
+ 17.2070 19.9410 9.7230 C 0 0 0 0 0
15
+ 18.0500 20.8170 8.9500 C 0 0 0 0 0
16
+ 17.5070 21.9760 8.3300 C 0 0 0 0 0
17
+ 15.5360 23.4680 7.8280 C 0 0 0 0 0
18
+ 14.4830 23.0790 6.8890 O 0 0 0 0 0
19
+ 14.9750 22.6310 5.6020 C 0 0 0 0 0
20
+ 13.9660 23.0370 4.5340 C 0 0 0 0 0
21
+ 13.6090 24.4890 4.6210 C 0 0 0 0 0
22
+ 12.2440 24.7750 3.9330 C 0 0 0 0 0
23
+ 11.1130 24.7390 4.9470 C 0 0 0 0 0
24
+ 10.8580 23.6700 5.5050 O 0 0 0 0 0
25
+ 10.4450 25.8700 5.1860 N 0 0 0 0 0
26
+ 9.3130 26.0080 6.1470 C 0 0 0 0 0
27
+ 9.7950 26.6620 7.5070 C 0 0 0 0 0
28
+ 8.6220 26.8450 8.5390 C 0 0 0 0 0
29
+ 10.9290 25.8670 8.2170 C 0 0 0 0 0
30
+ 8.3280 26.9390 5.4710 C 0 0 0 0 0
31
+ 8.7550 27.9790 4.9110 O 0 0 0 0 0
32
+ 7.0060 26.5550 5.5290 N 0 0 0 0 0
33
+ 6.0290 27.4130 4.9020 C 0 0 0 0 0
34
+ 11.9830 23.7760 2.8750 O 0 0 0 0 0
35
+ 11.1740 24.2640 1.7440 C 0 0 0 0 0
36
+ 14.7300 25.2090 4.0680 O 0 0 0 0 0
37
+ 14.4920 22.6890 3.2060 O 0 0 0 0 0
38
+ 15.1860 21.1770 5.4980 C 0 0 0 0 0
39
+ 14.2600 20.4330 5.8250 O 0 0 0 0 0
40
+ 16.3780 20.7550 5.0390 N 0 0 0 0 0
41
+ 16.7070 19.3610 4.8750 C 0 0 0 0 0
42
+ 16.7420 18.9890 3.3390 C 0 0 0 0 0
43
+ 15.3530 19.1990 2.6090 C 0 0 0 0 0
44
+ 17.2320 17.5220 3.0970 C 0 0 0 0 0
45
+ 18.0850 19.2010 5.4630 C 0 0 0 0 0
46
+ 19.0310 19.9390 5.0590 O 0 0 0 0 0
47
+ 18.1920 18.2380 6.3980 N 0 0 0 0 0
48
+ 19.5140 18.0360 6.9900 C 0 0 0 0 0
49
+ 2.8320 24.2220 2.6690 S 0 0 0 0 0
50
+ 3.5320 23.3990 4.0830 C 0 0 0 0 0
51
+ 4.8620 23.3490 4.0530 C 0 0 0 0 0
52
+ 5.4290 23.9890 2.8530 C 0 0 0 0 0
53
+ 4.4780 24.4830 2.0530 C 0 0 0 0 0
54
+ 19.4380 17.0920 11.6130 S 0 0 0 0 0
55
+ 19.0340 18.6610 10.8970 C 0 0 0 0 0
56
+ 17.8000 18.7100 10.3870 C 0 0 0 0 0
57
+ 17.0800 17.4330 10.5500 C 0 0 0 0 0
58
+ 17.8140 16.5110 11.1690 C 0 0 0 0 0
59
+ 9.3134 26.2451 1.3846 H 0 0 0 0 0
60
+ 6.8539 26.1349 1.8561 H 0 0 0 0 0
61
+ 7.3100 22.0313 3.1979 H 0 0 0 0 0
62
+ 9.7632 22.1441 2.7173 H 0 0 0 0 0
63
+ 14.2277 21.6096 9.3655 H 0 0 0 0 0
64
+ 15.1931 19.5556 10.4631 H 0 0 0 0 0
65
+ 19.1104 20.5901 8.8397 H 0 0 0 0 0
66
+ 18.1431 22.6388 7.7433 H 0 0 0 0 0
67
+ 16.3198 23.9936 7.2826 H 0 0 0 0 0
68
+ 15.1059 24.1121 8.5949 H 0 0 0 0 0
69
+ 15.9505 23.0988 5.4690 H 0 0 0 0 0
70
+ 13.0416 22.4853 4.7050 H 0 0 0 0 0
71
+ 13.4492 24.8214 5.6467 H 0 0 0 0 0
72
+ 12.2926 25.7694 3.4893 H 0 0 0 0 0
73
+ 10.7308 26.7034 4.6720 H 0 0 0 0 0
74
+ 8.8835 25.0357 6.3885 H 0 0 0 0 0
75
+ 10.1819 27.6341 7.2014 H 0 0 0 0 0
76
+ 7.8581 27.4921 8.1079 H 0 0 0 0 0
77
+ 8.1879 25.8722 8.7700 H 0 0 0 0 0
78
+ 9.0100 27.2971 9.4518 H 0 0 0 0 0
79
+ 10.5769 24.8614 8.4469 H 0 0 0 0 0
80
+ 11.7963 25.8082 7.5595 H 0 0 0 0 0
81
+ 11.2052 26.3766 9.1401 H 0 0 0 0 0
82
+ 6.7272 25.6937 5.9990 H 0 0 0 0 0
83
+ 6.0617 28.3986 5.3663 H 0 0 0 0 0
84
+ 6.2549 27.5028 3.8394 H 0 0 0 0 0
85
+ 5.0354 26.9831 5.0285 H 0 0 0 0 0
86
+ 11.4362 25.3073 1.5682 H 0 0 0 0 0
87
+ 11.3836 23.6303 0.8823 H 0 0 0 0 0
88
+ 14.5509 26.1516 4.1003 H 0 0 0 0 0
89
+ 13.8560 22.9450 2.5340 H 0 0 0 0 0
90
+ 17.0810 21.4530 4.7960 H 0 0 0 0 0
91
+ 15.9746 18.7145 5.3584 H 0 0 0 0 0
92
+ 17.4592 19.6849 2.9037 H 0 0 0 0 0
93
+ 14.5973 18.5713 3.0812 H 0 0 0 0 0
94
+ 15.0580 20.2455 2.6862 H 0 0 0 0 0
95
+ 15.4508 18.9243 1.5587 H 0 0 0 0 0
96
+ 18.2392 17.4061 3.4972 H 0 0 0 0 0
97
+ 16.5581 16.8277 3.5989 H 0 0 0 0 0
98
+ 17.2387 17.3144 2.0270 H 0 0 0 0 0
99
+ 17.3890 17.6759 6.6801 H 0 0 0 0 0
100
+ 20.2239 17.7678 6.2076 H 0 0 0 0 0
101
+ 19.8375 18.9564 7.4760 H 0 0 0 0 0
102
+ 19.4623 17.2337 7.7261 H 0 0 0 0 0
103
+ 2.9331 22.9788 4.8910 H 0 0 0 0 0
104
+ 5.4664 22.8846 4.8322 H 0 0 0 0 0
105
+ 4.6917 24.9955 1.1150 H 0 0 0 0 0
106
+ 19.7245 19.5041 10.8746 H 0 0 0 0 0
107
+ 16.0609 17.2633 10.2025 H 0 0 0 0 0
108
+ 17.4575 15.5033 11.3824 H 0 0 0 0 0
109
+ 1 2 4 0 0 0
110
+ 1 6 4 0 0 0
111
+ 31 1 1 0 0 0
112
+ 2 3 4 0 0 0
113
+ 3 4 4 0 0 0
114
+ 5 4 4 0 0 0
115
+ 4 48 1 0 0 0
116
+ 6 5 4 0 0 0
117
+ 8 7 4 0 0 0
118
+ 12 7 4 0 0 0
119
+ 7 13 1 0 0 0
120
+ 9 8 4 0 0 0
121
+ 10 9 4 0 0 0
122
+ 10 11 4 0 0 0
123
+ 11 12 4 0 0 0
124
+ 13 14 1 0 0 0
125
+ 14 15 1 0 0 0
126
+ 15 16 1 0 0 0
127
+ 16 17 1 0 0 0
128
+ 17 18 1 0 0 0
129
+ 18 19 1 0 0 0
130
+ 18 30 1 0 0 0
131
+ 19 20 2 0 0 0
132
+ 19 21 1 0 0 0
133
+ 21 22 1 0 0 0
134
+ 22 23 1 0 0 0
135
+ 22 26 1 0 0 0
136
+ 23 24 1 0 0 0
137
+ 23 25 1 0 0 0
138
+ 26 27 2 0 0 0
139
+ 26 28 1 0 0 0
140
+ 28 29 1 0 0 0
141
+ 30 31 1 0 0 0
142
+ 17 32 1 0 0 0
143
+ 16 33 1 0 0 0
144
+ 15 34 1 0 0 0
145
+ 34 35 2 0 0 0
146
+ 34 36 1 0 0 0
147
+ 36 37 1 0 0 0
148
+ 37 38 1 0 0 0
149
+ 37 41 1 0 0 0
150
+ 38 39 1 0 0 0
151
+ 38 40 1 0 0 0
152
+ 41 42 2 0 0 0
153
+ 41 43 1 0 0 0
154
+ 43 44 1 0 0 0
155
+ 45 46 4 0 0 0
156
+ 47 46 4 0 0 0
157
+ 48 47 4 0 0 0
158
+ 48 49 4 0 0 0
159
+ 49 45 4 0 0 0
160
+ 51 50 4 0 0 0
161
+ 50 54 4 0 0 0
162
+ 52 51 4 0 0 0
163
+ 10 52 1 0 0 0
164
+ 52 53 4 0 0 0
165
+ 53 54 4 0 0 0
166
+ 2 55 1 0 0 0
167
+ 3 56 1 0 0 0
168
+ 5 57 1 0 0 0
169
+ 6 58 1 0 0 0
170
+ 8 59 1 0 0 0
171
+ 9 60 1 0 0 0
172
+ 11 61 1 0 0 0
173
+ 12 62 1 0 0 0
174
+ 13 63 1 0 0 0
175
+ 13 64 1 0 0 0
176
+ 15 65 1 0 0 0
177
+ 16 66 1 0 0 0
178
+ 17 67 1 0 0 0
179
+ 18 68 1 0 0 0
180
+ 21 69 1 0 0 0
181
+ 22 70 1 0 0 0
182
+ 23 71 1 0 0 0
183
+ 24 72 1 0 0 0
184
+ 24 73 1 0 0 0
185
+ 24 74 1 0 0 0
186
+ 25 75 1 0 0 0
187
+ 25 76 1 0 0 0
188
+ 25 77 1 0 0 0
189
+ 28 78 1 0 0 0
190
+ 29 79 1 0 0 0
191
+ 29 80 1 0 0 0
192
+ 29 81 1 0 0 0
193
+ 31 82 1 0 0 0
194
+ 31 83 1 0 0 0
195
+ 32 84 1 0 0 0
196
+ 33 85 1 0 0 0
197
+ 36 86 1 0 0 0
198
+ 37 87 1 0 0 0
199
+ 38 88 1 0 0 0
200
+ 39 89 1 0 0 0
201
+ 39 90 1 0 0 0
202
+ 39 91 1 0 0 0
203
+ 40 92 1 0 0 0
204
+ 40 93 1 0 0 0
205
+ 40 94 1 0 0 0
206
+ 43 95 1 0 0 0
207
+ 44 96 1 0 0 0
208
+ 44 97 1 0 0 0
209
+ 44 98 1 0 0 0
210
+ 46 99 1 0 0 0
211
+ 47100 1 0 0 0
212
+ 49101 1 0 0 0
213
+ 51102 1 0 0 0
214
+ 53103 1 0 0 0
215
+ 54104 1 0 0 0
216
+ M END
217
+ $$$$
1ec1/1ec1_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ec1/1ec1_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1n5r/1n5r_ligand.mol2 ADDED
@@ -0,0 +1,149 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1n5r_ligand
7
+ 65 68 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C16 37.7270 25.7720 9.6930 C.ar 1 PRM -0.0155
14
+ 2 C17 38.5070 25.9530 8.5220 C.ar 1 PRM 0.0430
15
+ 3 C18 37.9990 25.3130 7.2970 C.ar 1 PRM 0.0550
16
+ 4 C19 36.7830 24.5360 7.4160 C.ar 1 PRM 0.0294
17
+ 5 C20 36.0520 24.3800 8.6280 C.ar 1 PRM 0.1071
18
+ 6 C21 36.5280 25.0080 9.7760 C.ar 1 PRM 0.0089
19
+ 7 C22 38.7710 25.4390 6.0780 C.ar 1 PRM 0.0662
20
+ 8 N23 40.0890 26.0240 6.0380 N.ar 1 PRM -0.3455
21
+ 9 C24 40.6130 26.4850 7.2640 C.ar 1 PRM 0.0525
22
+ 10 C25 39.8280 26.4930 8.5180 C.ar 1 PRM 0.0421
23
+ 11 C26 41.9710 26.9530 7.3720 C.ar 1 PRM 0.0074
24
+ 12 C27 42.5880 27.3950 8.5610 C.ar 1 PRM 0.0861
25
+ 13 C28 41.8380 27.3910 9.7500 C.ar 1 PRM 0.0015
26
+ 14 C29 40.4810 26.9420 9.6960 C.ar 1 PRM -0.0178
27
+ 15 C30 38.1720 24.9630 4.7860 C.ar 1 PRM 0.0197
28
+ 16 C31 37.4700 25.9030 3.9520 C.ar 1 PRM -0.0393
29
+ 17 C32 36.9300 25.4790 2.7010 C.ar 1 PRM -0.0505
30
+ 18 C33 37.0820 24.1350 2.2830 C.ar 1 PRM -0.0518
31
+ 19 C34 37.7740 23.2090 3.1140 C.ar 1 PRM -0.0505
32
+ 20 C35 38.3170 23.6220 4.3630 C.ar 1 PRM -0.0393
33
+ 21 N36 34.8710 23.6100 8.7040 N.pl3 1 PRM -0.3022
34
+ 22 N37 43.9150 27.8450 8.5850 N.pl3 1 PRM -0.3098
35
+ 23 C41 40.8940 26.1870 4.7410 C.3 1 PRM 0.0121
36
+ 24 C42 41.8340 25.0630 4.3160 C.3 1 PRM -0.0002
37
+ 25 C43 42.1940 25.1180 2.8320 C.3 1 PRM -0.0293
38
+ 26 N44 43.5420 24.6440 2.2500 N.4 1 PRM 0.2408
39
+ 27 C44 43.5980 23.1200 2.2720 C.3 1 PRM -0.0333
40
+ 28 C45 42.4540 22.1930 1.8450 C.3 1 PRM -0.0244
41
+ 29 C46 44.6990 25.1500 3.0760 C.3 1 PRM -0.0413
42
+ 30 C47 43.6900 25.1220 0.8100 C.3 1 PRM -0.0333
43
+ 31 C48 44.9670 25.0450 -0.0350 C.3 1 PRM -0.0244
44
+ 32 H1 38.0722 26.2553 10.5998 H 1 PRM 0.0871
45
+ 33 H2 36.4058 24.0426 6.5276 H 1 PRM 0.0930
46
+ 34 H3 35.9956 24.9170 10.7159 H 1 PRM 0.0703
47
+ 35 H4 42.5669 26.9666 6.4666 H 1 PRM 0.0635
48
+ 36 H5 42.2773 27.7201 10.6848 H 1 PRM 0.0753
49
+ 37 H6 39.9117 26.9447 10.6185 H 1 PRM 0.0767
50
+ 38 H7 37.3517 26.9314 4.2737 H 1 PRM 0.0702
51
+ 39 H8 36.4033 26.1862 2.0706 H 1 PRM 0.0647
52
+ 40 H9 36.6726 23.8118 1.3327 H 1 PRM 0.0701
53
+ 41 H10 37.8883 22.1801 2.7925 H 1 PRM 0.0647
54
+ 42 H11 38.8411 22.9091 4.9892 H 1 PRM 0.0702
55
+ 43 H12 34.5076 23.1400 7.8626 H 1 PRM 0.2004
56
+ 44 H13 34.3728 23.5183 9.6008 H 1 PRM 0.2004
57
+ 45 H14 44.4723 27.8516 7.7188 H 1 PRM 0.1952
58
+ 46 H15 44.3330 28.1691 9.4688 H 1 PRM 0.1952
59
+ 47 H16 41.5045 27.0954 4.8508 H 1 PRM 0.0419
60
+ 48 H17 40.1693 26.3286 3.9257 H 1 PRM 0.0419
61
+ 49 H18 41.3453 24.0996 4.5231 H 1 PRM 0.0328
62
+ 50 H19 42.7601 25.1384 4.9048 H 1 PRM 0.0328
63
+ 51 H20 42.1000 26.1749 2.5420 H 1 PRM 0.0815
64
+ 52 H21 41.4230 24.5264 2.3167 H 1 PRM 0.0815
65
+ 53 H22 43.8214 22.8495 3.3145 H 1 PRM 0.0812
66
+ 54 H23 44.4504 22.8483 1.6320 H 1 PRM 0.0812
67
+ 55 H24 42.7676 21.1453 1.9630 H 1 PRM 0.0281
68
+ 56 H25 42.2013 22.3837 0.7915 H 1 PRM 0.0281
69
+ 57 H26 41.5723 22.3848 2.4741 H 1 PRM 0.0281
70
+ 58 H27 44.6910 26.2499 3.0831 H 1 PRM 0.0778
71
+ 59 H28 45.6441 24.7930 2.6408 H 1 PRM 0.0778
72
+ 60 H29 44.6053 24.7760 4.1062 H 1 PRM 0.0778
73
+ 61 H30 43.4207 26.1883 0.8303 H 1 PRM 0.0812
74
+ 62 H31 42.9326 24.5633 0.2407 H 1 PRM 0.0812
75
+ 63 H32 44.7724 25.4654 -1.0327 H 1 PRM 0.0281
76
+ 64 H33 45.2783 23.9947 -0.1341 H 1 PRM 0.0281
77
+ 65 H34 45.7665 25.6197 0.4555 H 1 PRM 0.0281
78
+ @<TRIPOS>BOND
79
+ 1 2 1 ar
80
+ 2 1 6 ar
81
+ 3 2 3 ar
82
+ 4 2 10 ar
83
+ 5 3 4 ar
84
+ 6 3 7 ar
85
+ 7 4 5 ar
86
+ 8 5 6 ar
87
+ 9 5 21 1
88
+ 10 7 8 ar
89
+ 11 7 15 1
90
+ 12 8 9 ar
91
+ 13 8 23 1
92
+ 14 9 10 ar
93
+ 15 9 11 ar
94
+ 16 10 14 ar
95
+ 17 11 12 ar
96
+ 18 12 13 ar
97
+ 19 12 22 1
98
+ 20 14 13 ar
99
+ 21 15 16 ar
100
+ 22 15 20 ar
101
+ 23 16 17 ar
102
+ 24 17 18 ar
103
+ 25 18 19 ar
104
+ 26 20 19 ar
105
+ 27 23 24 1
106
+ 28 24 25 1
107
+ 29 25 26 1
108
+ 30 26 27 1
109
+ 31 26 29 1
110
+ 32 26 30 1
111
+ 33 27 28 1
112
+ 34 30 31 1
113
+ 35 1 32 1
114
+ 36 4 33 1
115
+ 37 6 34 1
116
+ 38 11 35 1
117
+ 39 13 36 1
118
+ 40 14 37 1
119
+ 41 16 38 1
120
+ 42 17 39 1
121
+ 43 18 40 1
122
+ 44 19 41 1
123
+ 45 20 42 1
124
+ 46 21 43 1
125
+ 47 21 44 1
126
+ 48 22 45 1
127
+ 49 22 46 1
128
+ 50 23 47 1
129
+ 51 23 48 1
130
+ 52 24 49 1
131
+ 53 24 50 1
132
+ 54 25 51 1
133
+ 55 25 52 1
134
+ 56 27 53 1
135
+ 57 27 54 1
136
+ 58 28 55 1
137
+ 59 28 56 1
138
+ 60 28 57 1
139
+ 61 29 58 1
140
+ 62 29 59 1
141
+ 63 29 60 1
142
+ 64 30 61 1
143
+ 65 30 62 1
144
+ 66 31 63 1
145
+ 67 31 64 1
146
+ 68 31 65 1
147
+ @<TRIPOS>SUBSTRUCTURE
148
+ 1 PRM 1
149
+
1n5r/1n5r_ligand.sdf ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1n5r_ligand
2
+ -I-interpret-
3
+
4
+ 65 68 0 0 0 0 0 0 0 0999 V2000
5
+ 37.7270 25.7720 9.6930 C 0 0 0 0 0
6
+ 38.5070 25.9530 8.5220 C 0 0 0 0 0
7
+ 37.9990 25.3130 7.2970 C 0 0 0 0 0
8
+ 36.7830 24.5360 7.4160 C 0 0 0 0 0
9
+ 36.0520 24.3800 8.6280 C 0 0 0 0 0
10
+ 36.5280 25.0080 9.7760 C 0 0 0 0 0
11
+ 38.7710 25.4390 6.0780 C 0 0 0 0 0
12
+ 40.0890 26.0240 6.0380 N 0 0 0 0 0
13
+ 40.6130 26.4850 7.2640 C 0 0 0 0 0
14
+ 39.8280 26.4930 8.5180 C 0 0 0 0 0
15
+ 41.9710 26.9530 7.3720 C 0 0 0 0 0
16
+ 42.5880 27.3950 8.5610 C 0 0 0 0 0
17
+ 41.8380 27.3910 9.7500 C 0 0 0 0 0
18
+ 40.4810 26.9420 9.6960 C 0 0 0 0 0
19
+ 38.1720 24.9630 4.7860 C 0 0 0 0 0
20
+ 37.4700 25.9030 3.9520 C 0 0 0 0 0
21
+ 36.9300 25.4790 2.7010 C 0 0 0 0 0
22
+ 37.0820 24.1350 2.2830 C 0 0 0 0 0
23
+ 37.7740 23.2090 3.1140 C 0 0 0 0 0
24
+ 38.3170 23.6220 4.3630 C 0 0 0 0 0
25
+ 34.8710 23.6100 8.7040 N 0 0 0 0 0
26
+ 43.9150 27.8450 8.5850 N 0 0 0 0 0
27
+ 40.8940 26.1870 4.7410 C 0 0 0 0 0
28
+ 41.8340 25.0630 4.3160 C 0 0 0 0 0
29
+ 42.1940 25.1180 2.8320 C 0 0 0 0 0
30
+ 43.5420 24.6440 2.2500 N 0 3 0 0 0
31
+ 43.5980 23.1200 2.2720 C 0 0 0 0 0
32
+ 42.4540 22.1930 1.8450 C 0 0 0 0 0
33
+ 44.6990 25.1500 3.0760 C 0 0 0 0 0
34
+ 43.6900 25.1220 0.8100 C 0 0 0 0 0
35
+ 44.9670 25.0450 -0.0350 C 0 0 0 0 0
36
+ 38.0741 26.2580 10.6048 H 0 0 0 0 0
37
+ 36.4037 24.0398 6.5226 H 0 0 0 0 0
38
+ 35.9926 24.9165 10.7211 H 0 0 0 0 0
39
+ 42.5702 26.9667 6.4615 H 0 0 0 0 0
40
+ 42.2797 27.7219 10.6899 H 0 0 0 0 0
41
+ 39.9085 26.9448 10.6236 H 0 0 0 0 0
42
+ 37.3511 26.9371 4.2755 H 0 0 0 0 0
43
+ 36.4003 26.1902 2.0671 H 0 0 0 0 0
44
+ 36.6703 23.8100 1.3275 H 0 0 0 0 0
45
+ 37.8890 22.1744 2.7907 H 0 0 0 0 0
46
+ 38.8440 22.9052 4.9927 H 0 0 0 0 0
47
+ 34.5133 23.1414 7.8716 H 0 0 0 0 0
48
+ 34.3755 23.5224 9.5913 H 0 0 0 0 0
49
+ 44.4642 27.8595 7.7256 H 0 0 0 0 0
50
+ 44.3316 28.1581 9.4618 H 0 0 0 0 0
51
+ 41.5410 27.0467 4.9153 H 0 0 0 0 0
52
+ 40.1470 26.2461 3.9495 H 0 0 0 0 0
53
+ 41.3259 24.1165 4.5004 H 0 0 0 0 0
54
+ 42.7569 25.1672 4.8865 H 0 0 0 0 0
55
+ 42.2092 26.1888 2.6291 H 0 0 0 0 0
56
+ 41.4833 24.4213 2.3875 H 0 0 0 0 0
57
+ 43.6862 22.9056 3.3371 H 0 0 0 0 0
58
+ 44.3631 22.9043 1.5263 H 0 0 0 0 0
59
+ 41.5810 22.3841 2.4691 H 0 0 0 0 0
60
+ 42.2045 22.3829 0.8011 H 0 0 0 0 0
61
+ 42.7659 21.1552 1.9623 H 0 0 0 0 0
62
+ 44.6872 26.2399 3.0863 H 0 0 0 0 0
63
+ 44.6076 24.7747 4.0953 H 0 0 0 0 0
64
+ 45.6350 24.7996 2.6410 H 0 0 0 0 0
65
+ 43.5527 26.1983 0.9141 H 0 0 0 0 0
66
+ 43.0252 24.4422 0.2770 H 0 0 0 0 0
67
+ 45.7583 25.6148 0.4521 H 0 0 0 0 0
68
+ 45.2744 24.0038 -0.1324 H 0 0 0 0 0
69
+ 44.7729 25.4619 -1.0233 H 0 0 0 0 0
70
+ 2 1 4 0 0 0
71
+ 1 6 4 0 0 0
72
+ 2 3 4 0 0 0
73
+ 2 10 4 0 0 0
74
+ 3 4 4 0 0 0
75
+ 3 7 4 0 0 0
76
+ 4 5 4 0 0 0
77
+ 5 6 4 0 0 0
78
+ 5 21 1 0 0 0
79
+ 7 8 4 0 0 0
80
+ 7 15 1 0 0 0
81
+ 8 9 4 0 0 0
82
+ 8 23 1 0 0 0
83
+ 9 10 4 0 0 0
84
+ 9 11 4 0 0 0
85
+ 10 14 4 0 0 0
86
+ 11 12 4 0 0 0
87
+ 12 13 4 0 0 0
88
+ 12 22 1 0 0 0
89
+ 14 13 4 0 0 0
90
+ 15 16 4 0 0 0
91
+ 15 20 4 0 0 0
92
+ 16 17 4 0 0 0
93
+ 17 18 4 0 0 0
94
+ 18 19 4 0 0 0
95
+ 20 19 4 0 0 0
96
+ 23 24 1 0 0 0
97
+ 24 25 1 0 0 0
98
+ 25 26 1 0 0 0
99
+ 26 27 1 0 0 0
100
+ 26 29 1 0 0 0
101
+ 26 30 1 0 0 0
102
+ 27 28 1 0 0 0
103
+ 30 31 1 0 0 0
104
+ 1 32 1 0 0 0
105
+ 4 33 1 0 0 0
106
+ 6 34 1 0 0 0
107
+ 11 35 1 0 0 0
108
+ 13 36 1 0 0 0
109
+ 14 37 1 0 0 0
110
+ 16 38 1 0 0 0
111
+ 17 39 1 0 0 0
112
+ 18 40 1 0 0 0
113
+ 19 41 1 0 0 0
114
+ 20 42 1 0 0 0
115
+ 21 43 1 0 0 0
116
+ 21 44 1 0 0 0
117
+ 22 45 1 0 0 0
118
+ 22 46 1 0 0 0
119
+ 23 47 1 0 0 0
120
+ 23 48 1 0 0 0
121
+ 24 49 1 0 0 0
122
+ 24 50 1 0 0 0
123
+ 25 51 1 0 0 0
124
+ 25 52 1 0 0 0
125
+ 27 53 1 0 0 0
126
+ 27 54 1 0 0 0
127
+ 28 55 1 0 0 0
128
+ 28 56 1 0 0 0
129
+ 28 57 1 0 0 0
130
+ 29 58 1 0 0 0
131
+ 29 59 1 0 0 0
132
+ 29 60 1 0 0 0
133
+ 30 61 1 0 0 0
134
+ 30 62 1 0 0 0
135
+ 31 63 1 0 0 0
136
+ 31 64 1 0 0 0
137
+ 31 65 1 0 0 0
138
+ M END
139
+ $$$$
1n5r/1n5r_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1n5r/1n5r_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1nlp/1nlp_ligand.mol2 ADDED
@@ -0,0 +1,335 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1nlp_ligand
7
+ 156 163 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C 57.9850 3.9240 11.5370 C.2 1 ACE 0.1799
14
+ 2 O 58.6320 4.3260 12.4830 O.2 1 ACE -0.3968
15
+ 3 CH3 57.7920 4.8070 10.2970 C.3 1 ACE 0.0262
16
+ 4 H1 57.1819 4.2699 9.5558 H 1 ACE 0.0467
17
+ 5 H2 58.7731 5.0458 9.8605 H 1 ACE 0.0467
18
+ 6 H3 57.2826 5.7382 10.5856 H 1 ACE 0.0467
19
+ 7 C1 59.6970 -2.5220 12.6760 C.2 1 MN8 0.1883
20
+ 8 O1 60.4630 -2.8260 13.5680 O.2 1 MN8 -0.4017
21
+ 9 C2 59.5810 -1.1810 12.2750 C.2 1 MN8 0.0790
22
+ 10 C3 60.4160 -0.5190 11.4350 C.2 1 MN8 0.0543
23
+ 11 C4 61.6430 -1.0110 10.7260 C.3 1 MN8 0.0050
24
+ 12 C5 61.3480 -1.1520 9.2320 C.3 1 MN8 -0.0497
25
+ 13 C6 62.7830 -0.0110 10.9290 C.3 1 MN8 -0.0497
26
+ 14 S7 59.8640 1.1120 11.2510 S.3 1 MN8 0.0159
27
+ 15 C8 58.5490 0.7490 12.3310 C.2 1 MN8 0.1163
28
+ 16 N9 58.5210 -0.4850 12.7930 N.2 1 MN8 -0.3186
29
+ 17 C10 57.5640 1.8310 12.6630 C.3 1 MN8 0.1215
30
+ 18 N11 57.4160 2.7410 11.4960 N.am 1 MN8 -0.2410
31
+ 19 C12 56.6340 2.3220 10.2850 C.3 1 MN8 0.0685
32
+ 20 C13 55.9110 1.0030 10.5000 C.ar 1 MN8 -0.0182
33
+ 21 C14 55.7020 0.4840 11.7890 C.ar 1 MN8 -0.0342
34
+ 22 C15 56.2110 1.2190 12.9950 C.3 1 MN8 0.0178
35
+ 23 C16 55.0200 -0.7280 11.9540 C.ar 1 MN8 -0.0665
36
+ 24 C17 54.5460 -1.4240 10.8390 C.ar 1 MN8 -0.0755
37
+ 25 C18 54.7530 -0.9110 9.5550 C.ar 1 MN8 -0.0754
38
+ 26 C19 55.4330 0.3000 9.3860 C.ar 1 MN8 -0.0649
39
+ 27 H4 61.9358 -1.9890 11.1356 H 1 MN8 0.0501
40
+ 28 H5 62.2482 -1.5128 8.7130 H 1 MN8 0.0259
41
+ 29 H6 61.0556 -0.1740 8.8221 H 1 MN8 0.0259
42
+ 30 H7 60.5280 -1.8706 9.0864 H 1 MN8 0.0259
43
+ 31 H8 62.9949 0.0902 12.0036 H 1 MN8 0.0259
44
+ 32 H9 62.4902 0.9670 10.5194 H 1 MN8 0.0259
45
+ 33 H10 63.6835 -0.3712 10.4100 H 1 MN8 0.0259
46
+ 34 H11 57.9287 2.4020 13.5296 H 1 MN8 0.0826
47
+ 35 H12 57.3254 2.2133 9.4364 H 1 MN8 0.0673
48
+ 36 H13 55.8913 3.1003 10.0555 H 1 MN8 0.0673
49
+ 37 H14 55.5027 2.0148 13.2688 H 1 MN8 0.0464
50
+ 38 H15 56.3187 0.5186 13.8363 H 1 MN8 0.0464
51
+ 39 H16 54.8595 -1.1271 12.9490 H 1 MN8 0.0537
52
+ 40 H17 54.0178 -2.3616 10.9695 H 1 MN8 0.0541
53
+ 41 H18 54.3865 -1.4518 8.6900 H 1 MN8 0.0541
54
+ 42 H19 55.5907 0.6960 8.3893 H 1 MN8 0.0538
55
+ 43 N1 58.9490 -3.3990 12.0360 N.am 1 MN1 -0.2772
56
+ 44 C2 58.0100 -2.9970 10.9400 C.3 1 MN1 0.0349
57
+ 45 C3 58.2970 -3.8680 9.7150 C.3 1 MN1 -0.0128
58
+ 46 C4 58.1900 -5.3420 10.1170 C.3 1 MN1 0.0526
59
+ 47 C 58.3730 -6.2240 8.8760 C.2 1 MN1 0.1839
60
+ 48 O1 58.9100 -5.7830 7.8790 O.2 1 MN1 -0.3964
61
+ 49 C5 59.2930 -5.6480 11.1340 C.3 1 MN1 -0.0128
62
+ 50 C6 59.0290 -4.8380 12.4050 C.3 1 MN1 0.0349
63
+ 51 H20 58.1654 -1.9378 10.6874 H 1 MN1 0.0522
64
+ 52 H21 56.9707 -3.1472 11.2674 H 1 MN1 0.0522
65
+ 53 H22 59.3111 -3.6596 9.3433 H 1 MN1 0.0312
66
+ 54 H23 57.5642 -3.6468 8.9250 H 1 MN1 0.0312
67
+ 55 H24 57.2048 -5.5363 10.5660 H 1 MN1 0.0539
68
+ 56 H25 60.2708 -5.3693 10.7143 H 1 MN1 0.0312
69
+ 57 H26 59.2889 -6.7219 11.3723 H 1 MN1 0.0312
70
+ 58 H27 58.0799 -5.1585 12.8594 H 1 MN1 0.0522
71
+ 59 H28 59.8492 -4.9929 13.1214 H 1 MN1 0.0522
72
+ 60 N 57.9170 -7.4480 8.9760 N.am 1 PRO -0.2515
73
+ 61 CA 58.0140 -8.4230 7.8770 C.3 1 PRO 0.1337
74
+ 62 C 56.9310 -8.1550 6.8280 C.2 1 PRO 0.2041
75
+ 63 O 55.8060 -7.8320 7.1530 O.2 1 PRO -0.3944
76
+ 64 CB 57.7800 -9.7680 8.5690 C.3 1 PRO -0.0104
77
+ 65 CG 57.0100 -9.4580 9.8750 C.3 1 PRO -0.0281
78
+ 66 CD 57.2610 -7.9720 10.1920 C.3 1 PRO 0.0369
79
+ 67 H29 59.0061 -8.3895 7.4030 H 1 PRO 0.0802
80
+ 68 H30 58.7416 -10.2499 8.7994 H 1 PRO 0.0313
81
+ 69 H31 57.1836 -10.4295 7.9235 H 1 PRO 0.0313
82
+ 70 H32 57.3836 -10.0892 10.6948 H 1 PRO 0.0287
83
+ 71 H33 55.9343 -9.6394 9.7335 H 1 PRO 0.0287
84
+ 72 H34 56.3125 -7.4477 10.3804 H 1 PRO 0.0524
85
+ 73 H35 57.9190 -7.8655 11.0670 H 1 PRO 0.0524
86
+ 74 N 57.2610 -8.2860 5.5730 N.am 1 LEU -0.2637
87
+ 75 CA 56.2490 -8.0390 4.5080 C.3 1 LEU 0.1314
88
+ 76 C 55.2450 -9.1960 4.4790 C.2 1 LEU 0.2064
89
+ 77 O 55.5260 -10.2690 4.9750 O.2 1 LEU -0.3942
90
+ 78 CB 56.9490 -7.9390 3.1510 C.3 1 LEU -0.0101
91
+ 79 CG 57.7480 -6.6370 3.0830 C.3 1 LEU -0.0425
92
+ 80 CD1 59.0580 -6.8810 2.3330 C.3 1 LEU -0.0625
93
+ 81 CD2 56.9290 -5.5750 2.3460 C.3 1 LEU -0.0625
94
+ 82 H36 58.1927 -8.5521 5.3258 H 1 LEU 0.1883
95
+ 83 H37 55.7188 -7.0983 4.7173 H 1 LEU 0.0800
96
+ 84 H38 56.1964 -7.9494 2.3488 H 1 LEU 0.0315
97
+ 85 H39 57.6300 -8.7938 3.0261 H 1 LEU 0.0315
98
+ 86 H40 57.9685 -6.2881 4.1026 H 1 LEU 0.0298
99
+ 87 H41 59.6325 -5.9442 2.2843 H 1 LEU 0.0232
100
+ 88 H42 58.8373 -7.2292 1.3132 H 1 LEU 0.0232
101
+ 89 H43 59.6466 -7.6450 2.8620 H 1 LEU 0.0232
102
+ 90 H44 55.9865 -5.3993 2.8853 H 1 LEU 0.0232
103
+ 91 H45 56.7084 -5.9242 1.3265 H 1 LEU 0.0232
104
+ 92 H46 57.5033 -4.6381 2.2965 H 1 LEU 0.0232
105
+ 93 N 54.1020 -8.9380 3.8970 N.am 1 PRO -0.2498
106
+ 94 CA 53.0270 -9.9390 3.7820 C.3 1 PRO 0.1340
107
+ 95 C 53.3440 -10.9380 2.6630 C.2 1 PRO 0.2066
108
+ 96 O 54.2340 -10.7130 1.8670 O.2 1 PRO -0.3942
109
+ 97 CB 51.7920 -9.1020 3.4390 C.3 1 PRO -0.0104
110
+ 98 CG 52.3170 -7.7810 2.8280 C.3 1 PRO -0.0281
111
+ 99 CD 53.7760 -7.6270 3.2980 C.3 1 PRO 0.0369
112
+ 100 H47 52.8856 -10.4789 4.7299 H 1 PRO 0.0802
113
+ 101 H48 51.2079 -8.8953 4.3478 H 1 PRO 0.0313
114
+ 102 H49 51.1618 -9.6340 2.7111 H 1 PRO 0.0313
115
+ 103 H50 51.7128 -6.9327 3.1821 H 1 PRO 0.0287
116
+ 104 H51 52.2752 -7.8279 1.7298 H 1 PRO 0.0287
117
+ 105 H52 54.4393 -7.4104 2.4477 H 1 PRO 0.0524
118
+ 106 H53 53.8629 -6.8240 4.0447 H 1 PRO 0.0524
119
+ 107 N 52.6020 -12.0150 2.6420 N.am 1 PRO -0.2498
120
+ 108 CA 52.7750 -13.0780 1.6370 C.3 1 PRO 0.1338
121
+ 109 C 52.1400 -12.6700 0.3030 C.2 1 PRO 0.2041
122
+ 110 O 50.9510 -12.8160 0.1010 O.2 1 PRO -0.3944
123
+ 111 CB 52.0360 -14.2720 2.2500 C.3 1 PRO -0.0104
124
+ 112 CG 51.0230 -13.6860 3.2630 C.3 1 PRO -0.0281
125
+ 113 CD 51.5240 -12.2740 3.6180 C.3 1 PRO 0.0369
126
+ 114 H54 53.8396 -13.3086 1.4841 H 1 PRO 0.0802
127
+ 115 H55 52.7466 -14.9362 2.7637 H 1 PRO 0.0313
128
+ 116 H56 51.5079 -14.8354 1.4667 H 1 PRO 0.0313
129
+ 117 H57 50.9832 -14.3129 4.1660 H 1 PRO 0.0287
130
+ 118 H58 50.0220 -13.6310 2.8103 H 1 PRO 0.0287
131
+ 119 H59 50.7159 -11.5353 3.5116 H 1 PRO 0.0524
132
+ 120 H60 51.9138 -12.2456 4.6462 H 1 PRO 0.0524
133
+ 121 N 52.9270 -12.1650 -0.6110 N.am 1 LEU -0.2637
134
+ 122 CA 52.3730 -11.7560 -1.9330 C.3 1 LEU 0.1314
135
+ 123 C 51.3910 -12.8260 -2.4260 C.2 1 LEU 0.2064
136
+ 124 O 51.5230 -13.9860 -2.0920 O.2 1 LEU -0.3942
137
+ 125 CB 53.5200 -11.5900 -2.9310 C.3 1 LEU -0.0101
138
+ 126 CG 53.9560 -10.1200 -2.9550 C.3 1 LEU -0.0425
139
+ 127 CD1 55.1530 -9.9520 -3.8840 C.3 1 LEU -0.0625
140
+ 128 CD2 52.8160 -9.2600 -3.4820 C.3 1 LEU -0.0625
141
+ 129 H61 53.9027 -12.0529 -0.4227 H 1 LEU 0.1883
142
+ 130 H62 51.8425 -10.7982 -1.8273 H 1 LEU 0.0800
143
+ 131 H63 53.1820 -11.8903 -3.9338 H 1 LEU 0.0315
144
+ 132 H64 54.3680 -12.2206 -2.6257 H 1 LEU 0.0315
145
+ 133 H65 54.2261 -9.7994 -1.9380 H 1 LEU 0.0298
146
+ 134 H66 55.4614 -8.8962 -3.8974 H 1 LEU 0.0232
147
+ 135 H67 54.8748 -10.2656 -4.9010 H 1 LEU 0.0232
148
+ 136 H68 55.9866 -10.5729 -3.5240 H 1 LEU 0.0232
149
+ 137 H69 51.9411 -9.3676 -2.8240 H 1 LEU 0.0232
150
+ 138 H70 52.5518 -9.5846 -4.4993 H 1 LEU 0.0232
151
+ 139 H71 53.1312 -8.2064 -3.5035 H 1 LEU 0.0232
152
+ 140 N 50.4250 -12.3930 -3.1950 N.am 1 PRO -0.2498
153
+ 141 CA 49.3830 -13.2790 -3.7440 C.3 1 PRO 0.1334
154
+ 142 C 49.9340 -14.0910 -4.9200 C.2 1 PRO 0.1994
155
+ 143 O 49.7290 -15.2860 -5.0030 O.2 1 PRO -0.3947
156
+ 144 CB 48.2970 -12.3020 -4.2110 C.3 1 PRO -0.0104
157
+ 145 CG 49.0000 -10.9480 -4.4320 C.3 1 PRO -0.0281
158
+ 146 CD 50.2870 -10.9810 -3.5950 C.3 1 PRO 0.0369
159
+ 147 H72 48.9955 -13.9613 -2.9731 H 1 PRO 0.0802
160
+ 148 H73 47.5160 -12.2048 -3.4425 H 1 PRO 0.0313
161
+ 149 H74 47.8456 -12.6546 -5.1501 H 1 PRO 0.0313
162
+ 150 H75 48.3514 -10.1245 -4.0986 H 1 PRO 0.0287
163
+ 151 H76 49.2428 -10.8156 -5.4966 H 1 PRO 0.0287
164
+ 152 H77 51.1508 -10.6599 -4.1956 H 1 PRO 0.0524
165
+ 153 H78 50.1937 -10.3329 -2.7111 H 1 PRO 0.0524
166
+ 154 N 50.6320 -13.4870 -5.8420 N.am 1 NH2 -0.2990
167
+ 155 H79 50.9966 -14.0072 -6.6143 H 1 NH2 0.1815
168
+ 156 H80 50.8024 -12.5038 -5.7764 H 1 NH2 0.1815
169
+ @<TRIPOS>BOND
170
+ 1 1 2 2
171
+ 2 1 3 1
172
+ 3 18 1 am
173
+ 4 3 4 1
174
+ 5 3 5 1
175
+ 6 3 6 1
176
+ 7 7 8 2
177
+ 8 9 7 1
178
+ 9 7 43 am
179
+ 10 9 10 2
180
+ 11 16 9 1
181
+ 12 10 11 1
182
+ 13 14 10 1
183
+ 14 11 12 1
184
+ 15 11 13 1
185
+ 16 11 27 1
186
+ 17 12 28 1
187
+ 18 12 29 1
188
+ 19 12 30 1
189
+ 20 13 31 1
190
+ 21 13 32 1
191
+ 22 13 33 1
192
+ 23 15 14 1
193
+ 24 15 16 2
194
+ 25 17 15 1
195
+ 26 17 18 1
196
+ 27 17 22 1
197
+ 28 17 34 1
198
+ 29 18 19 1
199
+ 30 19 20 1
200
+ 31 19 35 1
201
+ 32 19 36 1
202
+ 33 20 21 ar
203
+ 34 20 26 ar
204
+ 35 21 22 1
205
+ 36 21 23 ar
206
+ 37 22 37 1
207
+ 38 22 38 1
208
+ 39 23 24 ar
209
+ 40 23 39 1
210
+ 41 24 25 ar
211
+ 42 24 40 1
212
+ 43 25 26 ar
213
+ 44 25 41 1
214
+ 45 26 42 1
215
+ 46 43 44 1
216
+ 47 43 50 1
217
+ 48 44 45 1
218
+ 49 44 51 1
219
+ 50 44 52 1
220
+ 51 45 46 1
221
+ 52 45 53 1
222
+ 53 45 54 1
223
+ 54 46 47 1
224
+ 55 46 49 1
225
+ 56 46 55 1
226
+ 57 47 48 2
227
+ 58 47 60 am
228
+ 59 49 50 1
229
+ 60 49 56 1
230
+ 61 49 57 1
231
+ 62 50 58 1
232
+ 63 50 59 1
233
+ 64 60 61 1
234
+ 65 60 66 1
235
+ 66 61 62 1
236
+ 67 61 64 1
237
+ 68 61 67 1
238
+ 69 62 63 2
239
+ 70 62 74 am
240
+ 71 64 65 1
241
+ 72 64 68 1
242
+ 73 64 69 1
243
+ 74 65 66 1
244
+ 75 65 70 1
245
+ 76 65 71 1
246
+ 77 66 72 1
247
+ 78 66 73 1
248
+ 79 74 75 1
249
+ 80 74 82 1
250
+ 81 75 76 1
251
+ 82 75 78 1
252
+ 83 75 83 1
253
+ 84 76 77 2
254
+ 85 76 93 am
255
+ 86 78 79 1
256
+ 87 78 84 1
257
+ 88 78 85 1
258
+ 89 79 80 1
259
+ 90 79 81 1
260
+ 91 79 86 1
261
+ 92 80 87 1
262
+ 93 80 88 1
263
+ 94 80 89 1
264
+ 95 81 90 1
265
+ 96 81 91 1
266
+ 97 81 92 1
267
+ 98 93 94 1
268
+ 99 93 99 1
269
+ 100 94 95 1
270
+ 101 94 97 1
271
+ 102 94 100 1
272
+ 103 95 96 2
273
+ 104 95 107 am
274
+ 105 97 98 1
275
+ 106 97 101 1
276
+ 107 97 102 1
277
+ 108 98 99 1
278
+ 109 98 103 1
279
+ 110 98 104 1
280
+ 111 99 105 1
281
+ 112 99 106 1
282
+ 113 107 108 1
283
+ 114 107 113 1
284
+ 115 108 109 1
285
+ 116 108 111 1
286
+ 117 108 114 1
287
+ 118 109 110 2
288
+ 119 109 121 am
289
+ 120 111 112 1
290
+ 121 111 115 1
291
+ 122 111 116 1
292
+ 123 112 113 1
293
+ 124 112 117 1
294
+ 125 112 118 1
295
+ 126 113 119 1
296
+ 127 113 120 1
297
+ 128 121 122 1
298
+ 129 121 129 1
299
+ 130 122 123 1
300
+ 131 122 125 1
301
+ 132 122 130 1
302
+ 133 123 124 2
303
+ 134 123 140 am
304
+ 135 125 126 1
305
+ 136 125 131 1
306
+ 137 125 132 1
307
+ 138 126 127 1
308
+ 139 126 128 1
309
+ 140 126 133 1
310
+ 141 127 134 1
311
+ 142 127 135 1
312
+ 143 127 136 1
313
+ 144 128 137 1
314
+ 145 128 138 1
315
+ 146 128 139 1
316
+ 147 140 141 1
317
+ 148 140 146 1
318
+ 149 141 142 1
319
+ 150 141 144 1
320
+ 151 141 147 1
321
+ 152 142 143 2
322
+ 153 142 154 am
323
+ 154 144 145 1
324
+ 155 144 148 1
325
+ 156 144 149 1
326
+ 157 145 146 1
327
+ 158 145 150 1
328
+ 159 145 151 1
329
+ 160 146 152 1
330
+ 161 146 153 1
331
+ 162 154 155 1
332
+ 163 154 156 1
333
+ @<TRIPOS>SUBSTRUCTURE
334
+ 1 ACE 1
335
+
1nlp/1nlp_ligand.sdf ADDED
@@ -0,0 +1,325 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1nlp_ligand
2
+ -I-interpret-
3
+
4
+ 156163 0 0 0 0 0 0 0 0999 V2000
5
+ 57.9850 3.9240 11.5370 C 0 0 0 0 0
6
+ 58.6320 4.3260 12.4830 O 0 0 0 0 0
7
+ 57.7920 4.8070 10.2970 C 0 0 0 0 0
8
+ 59.6970 -2.5220 12.6760 C 0 0 0 0 0
9
+ 60.4630 -2.8260 13.5680 O 0 0 0 0 0
10
+ 59.5810 -1.1810 12.2750 C 0 0 0 0 0
11
+ 60.4160 -0.5190 11.4350 C 0 0 0 0 0
12
+ 61.6430 -1.0110 10.7260 C 0 0 0 0 0
13
+ 61.3480 -1.1520 9.2320 C 0 0 0 0 0
14
+ 62.7830 -0.0110 10.9290 C 0 0 0 0 0
15
+ 59.8640 1.1120 11.2510 S 0 0 0 0 0
16
+ 58.5490 0.7490 12.3310 C 0 0 0 0 0
17
+ 58.5210 -0.4850 12.7930 N 0 0 0 0 0
18
+ 57.5640 1.8310 12.6630 C 0 0 0 0 0
19
+ 57.4160 2.7410 11.4960 N 0 0 0 0 0
20
+ 56.6340 2.3220 10.2850 C 0 0 0 0 0
21
+ 55.9110 1.0030 10.5000 C 0 0 0 0 0
22
+ 55.7020 0.4840 11.7890 C 0 0 0 0 0
23
+ 56.2110 1.2190 12.9950 C 0 0 0 0 0
24
+ 55.0200 -0.7280 11.9540 C 0 0 0 0 0
25
+ 54.5460 -1.4240 10.8390 C 0 0 0 0 0
26
+ 54.7530 -0.9110 9.5550 C 0 0 0 0 0
27
+ 55.4330 0.3000 9.3860 C 0 0 0 0 0
28
+ 58.9490 -3.3990 12.0360 N 0 0 0 0 0
29
+ 58.0100 -2.9970 10.9400 C 0 0 0 0 0
30
+ 58.2970 -3.8680 9.7150 C 0 0 0 0 0
31
+ 58.1900 -5.3420 10.1170 C 0 0 0 0 0
32
+ 58.3730 -6.2240 8.8760 C 0 0 0 0 0
33
+ 58.9100 -5.7830 7.8790 O 0 0 0 0 0
34
+ 59.2930 -5.6480 11.1340 C 0 0 0 0 0
35
+ 59.0290 -4.8380 12.4050 C 0 0 0 0 0
36
+ 57.9170 -7.4480 8.9760 N 0 0 0 0 0
37
+ 58.0140 -8.4230 7.8770 C 0 0 0 0 0
38
+ 56.9310 -8.1550 6.8280 C 0 0 0 0 0
39
+ 55.8060 -7.8320 7.1530 O 0 0 0 0 0
40
+ 57.7800 -9.7680 8.5690 C 0 0 0 0 0
41
+ 57.0100 -9.4580 9.8750 C 0 0 0 0 0
42
+ 57.2610 -7.9720 10.1920 C 0 0 0 0 0
43
+ 57.2610 -8.2860 5.5730 N 0 0 0 0 0
44
+ 56.2490 -8.0390 4.5080 C 0 0 0 0 0
45
+ 55.2450 -9.1960 4.4790 C 0 0 0 0 0
46
+ 55.5260 -10.2690 4.9750 O 0 0 0 0 0
47
+ 56.9490 -7.9390 3.1510 C 0 0 0 0 0
48
+ 57.7480 -6.6370 3.0830 C 0 0 0 0 0
49
+ 59.0580 -6.8810 2.3330 C 0 0 0 0 0
50
+ 56.9290 -5.5750 2.3460 C 0 0 0 0 0
51
+ 54.1020 -8.9380 3.8970 N 0 0 0 0 0
52
+ 53.0270 -9.9390 3.7820 C 0 0 0 0 0
53
+ 53.3440 -10.9380 2.6630 C 0 0 0 0 0
54
+ 54.2340 -10.7130 1.8670 O 0 0 0 0 0
55
+ 51.7920 -9.1020 3.4390 C 0 0 0 0 0
56
+ 52.3170 -7.7810 2.8280 C 0 0 0 0 0
57
+ 53.7760 -7.6270 3.2980 C 0 0 0 0 0
58
+ 52.6020 -12.0150 2.6420 N 0 0 0 0 0
59
+ 52.7750 -13.0780 1.6370 C 0 0 0 0 0
60
+ 52.1400 -12.6700 0.3030 C 0 0 0 0 0
61
+ 50.9510 -12.8160 0.1010 O 0 0 0 0 0
62
+ 52.0360 -14.2720 2.2500 C 0 0 0 0 0
63
+ 51.0230 -13.6860 3.2630 C 0 0 0 0 0
64
+ 51.5240 -12.2740 3.6180 C 0 0 0 0 0
65
+ 52.9270 -12.1650 -0.6110 N 0 0 0 0 0
66
+ 52.3730 -11.7560 -1.9330 C 0 0 0 0 0
67
+ 51.3910 -12.8260 -2.4260 C 0 0 0 0 0
68
+ 51.5230 -13.9860 -2.0920 O 0 0 0 0 0
69
+ 53.5200 -11.5900 -2.9310 C 0 0 0 0 0
70
+ 53.9560 -10.1200 -2.9550 C 0 0 0 0 0
71
+ 55.1530 -9.9520 -3.8840 C 0 0 0 0 0
72
+ 52.8160 -9.2600 -3.4820 C 0 0 0 0 0
73
+ 50.4250 -12.3930 -3.1950 N 0 0 0 0 0
74
+ 49.3830 -13.2790 -3.7440 C 0 0 0 0 0
75
+ 49.9340 -14.0910 -4.9200 C 0 0 0 0 0
76
+ 49.7290 -15.2860 -5.0030 O 0 0 0 0 0
77
+ 48.2970 -12.3020 -4.2110 C 0 0 0 0 0
78
+ 49.0000 -10.9480 -4.4320 C 0 0 0 0 0
79
+ 50.2870 -10.9810 -3.5950 C 0 0 0 0 0
80
+ 50.6320 -13.4870 -5.8420 N 0 0 0 0 0
81
+ 57.2872 5.7294 10.5843 H 0 0 0 0 0
82
+ 58.7648 5.0429 9.8655 H 0 0 0 0 0
83
+ 57.1874 4.2738 9.5634 H 0 0 0 0 0
84
+ 61.9327 -1.9806 11.1311 H 0 0 0 0 0
85
+ 60.5354 -1.8643 9.0891 H 0 0 0 0 0
86
+ 61.0584 -0.1823 8.8270 H 0 0 0 0 0
87
+ 62.2407 -1.5095 8.7188 H 0 0 0 0 0
88
+ 62.4914 0.9577 10.5233 H 0 0 0 0 0
89
+ 62.9925 0.0879 11.9941 H 0 0 0 0 0
90
+ 63.6744 -0.3687 10.4137 H 0 0 0 0 0
91
+ 57.9274 2.3906 13.5249 H 0 0 0 0 0
92
+ 57.3312 2.1965 9.4566 H 0 0 0 0 0
93
+ 55.8876 3.0894 10.0799 H 0 0 0 0 0
94
+ 55.5084 2.0051 13.2717 H 0 0 0 0 0
95
+ 56.3139 0.5282 13.8318 H 0 0 0 0 0
96
+ 54.8586 -1.1293 12.9545 H 0 0 0 0 0
97
+ 54.0149 -2.3668 10.9702 H 0 0 0 0 0
98
+ 54.3844 -1.4548 8.6852 H 0 0 0 0 0
99
+ 55.5916 0.6982 8.3838 H 0 0 0 0 0
100
+ 58.1542 -1.9454 10.6922 H 0 0 0 0 0
101
+ 56.9782 -3.1357 11.2630 H 0 0 0 0 0
102
+ 59.2999 -3.6600 9.3422 H 0 0 0 0 0
103
+ 57.5746 -3.6474 8.9291 H 0 0 0 0 0
104
+ 57.2124 -5.5434 10.5550 H 0 0 0 0 0
105
+ 60.2640 -5.3782 10.7187 H 0 0 0 0 0
106
+ 59.2953 -6.7126 11.3679 H 0 0 0 0 0
107
+ 58.0936 -5.1581 12.8640 H 0 0 0 0 0
108
+ 59.8350 -4.9952 13.1218 H 0 0 0 0 0
109
+ 58.9665 -8.3803 7.3488 H 0 0 0 0 0
110
+ 58.7246 -10.2689 8.7809 H 0 0 0 0 0
111
+ 57.2111 -10.4433 7.9300 H 0 0 0 0 0
112
+ 57.3551 -10.0936 10.6905 H 0 0 0 0 0
113
+ 55.9448 -9.6558 9.7551 H 0 0 0 0 0
114
+ 56.3387 -7.4393 10.4239 H 0 0 0 0 0
115
+ 57.8770 -7.8394 11.0814 H 0 0 0 0 0
116
+ 58.2114 -8.5574 5.3209 H 0 0 0 0 0
117
+ 55.7243 -7.1065 4.7160 H 0 0 0 0 0
118
+ 56.2031 -7.9490 2.3563 H 0 0 0 0 0
119
+ 57.6240 -8.7859 3.0276 H 0 0 0 0 0
120
+ 57.9669 -6.2917 4.0934 H 0 0 0 0 0
121
+ 59.6402 -7.6382 2.8582 H 0 0 0 0 0
122
+ 58.8379 -7.2260 1.3227 H 0 0 0 0 0
123
+ 59.6263 -5.9521 2.2854 H 0 0 0 0 0
124
+ 56.7114 -5.9221 1.3359 H 0 0 0 0 0
125
+ 55.9953 -5.4020 2.8812 H 0 0 0 0 0
126
+ 57.4990 -4.6472 2.2978 H 0 0 0 0 0
127
+ 52.8931 -10.5324 4.6865 H 0 0 0 0 0
128
+ 51.1898 -8.9105 4.3271 H 0 0 0 0 0
129
+ 51.1450 -9.6281 2.7371 H 0 0 0 0 0
130
+ 51.7121 -6.9346 3.1532 H 0 0 0 0 0
131
+ 52.2594 -7.8058 1.7398 H 0 0 0 0 0
132
+ 54.4477 -7.3696 2.4791 H 0 0 0 0 0
133
+ 53.8961 -6.8084 4.0076 H 0 0 0 0 0
134
+ 53.8210 -13.2931 1.4183 H 0 0 0 0 0
135
+ 52.7317 -14.9520 2.7416 H 0 0 0 0 0
136
+ 51.5279 -14.8541 1.4811 H 0 0 0 0 0
137
+ 50.9565 -14.3111 4.1534 H 0 0 0 0 0
138
+ 50.0214 -13.6478 2.8346 H 0 0 0 0 0
139
+ 50.7299 -11.5296 3.5604 H 0 0 0 0 0
140
+ 51.8773 -12.2100 4.6472 H 0 0 0 0 0
141
+ 53.9222 -12.0507 -0.4189 H 0 0 0 0 0
142
+ 51.8443 -10.8076 -1.8374 H 0 0 0 0 0
143
+ 53.1875 -11.8899 -3.9248 H 0 0 0 0 0
144
+ 54.3601 -12.2166 -2.6314 H 0 0 0 0 0
145
+ 54.2230 -9.8149 -1.9432 H 0 0 0 0 0
146
+ 55.9782 -10.5677 -3.5262 H 0 0 0 0 0
147
+ 54.8760 -10.2631 -4.8913 H 0 0 0 0 0
148
+ 55.4576 -8.9055 -3.8964 H 0 0 0 0 0
149
+ 52.5585 -9.5794 -4.4918 H 0 0 0 0 0
150
+ 51.9481 -9.3712 -2.8320 H 0 0 0 0 0
151
+ 53.1279 -8.2157 -3.4983 H 0 0 0 0 0
152
+ 49.0136 -14.0084 -3.0231 H 0 0 0 0 0
153
+ 47.5025 -12.2151 -3.4698 H 0 0 0 0 0
154
+ 47.8225 -12.6519 -5.1278 H 0 0 0 0 0
155
+ 48.3581 -10.1215 -4.1272 H 0 0 0 0 0
156
+ 49.2254 -10.7937 -5.4872 H 0 0 0 0 0
157
+ 51.1513 -10.6273 -4.1571 H 0 0 0 0 0
158
+ 50.2342 -10.3140 -2.7345 H 0 0 0 0 0
159
+ 51.0039 -14.0176 -6.6297 H 0 0 0 0 0
160
+ 50.8058 -12.4841 -5.7751 H 0 0 0 0 0
161
+ 1 2 2 0 0 0
162
+ 1 3 1 0 0 0
163
+ 15 1 1 0 0 0
164
+ 4 5 2 0 0 0
165
+ 6 4 1 0 0 0
166
+ 4 24 1 0 0 0
167
+ 6 7 4 0 0 0
168
+ 13 6 4 0 0 0
169
+ 7 8 1 0 0 0
170
+ 11 7 4 0 0 0
171
+ 8 9 1 0 0 0
172
+ 8 10 1 0 0 0
173
+ 12 11 4 0 0 0
174
+ 12 13 4 0 0 0
175
+ 14 12 1 0 0 0
176
+ 14 15 1 0 0 0
177
+ 14 19 1 0 0 0
178
+ 15 16 1 0 0 0
179
+ 16 17 1 0 0 0
180
+ 17 18 4 0 0 0
181
+ 17 23 4 0 0 0
182
+ 18 19 1 0 0 0
183
+ 18 20 4 0 0 0
184
+ 20 21 4 0 0 0
185
+ 21 22 4 0 0 0
186
+ 22 23 4 0 0 0
187
+ 24 25 1 0 0 0
188
+ 24 31 1 0 0 0
189
+ 25 26 1 0 0 0
190
+ 26 27 1 0 0 0
191
+ 27 28 1 0 0 0
192
+ 27 30 1 0 0 0
193
+ 28 29 2 0 0 0
194
+ 28 32 1 0 0 0
195
+ 30 31 1 0 0 0
196
+ 32 33 1 0 0 0
197
+ 32 38 1 0 0 0
198
+ 33 34 1 0 0 0
199
+ 33 36 1 0 0 0
200
+ 34 35 2 0 0 0
201
+ 34 39 1 0 0 0
202
+ 36 37 1 0 0 0
203
+ 37 38 1 0 0 0
204
+ 39 40 1 0 0 0
205
+ 40 41 1 0 0 0
206
+ 40 43 1 0 0 0
207
+ 41 42 2 0 0 0
208
+ 41 47 1 0 0 0
209
+ 43 44 1 0 0 0
210
+ 44 45 1 0 0 0
211
+ 44 46 1 0 0 0
212
+ 47 48 1 0 0 0
213
+ 47 53 1 0 0 0
214
+ 48 49 1 0 0 0
215
+ 48 51 1 0 0 0
216
+ 49 50 2 0 0 0
217
+ 49 54 1 0 0 0
218
+ 51 52 1 0 0 0
219
+ 52 53 1 0 0 0
220
+ 54 55 1 0 0 0
221
+ 54 60 1 0 0 0
222
+ 55 56 1 0 0 0
223
+ 55 58 1 0 0 0
224
+ 56 57 2 0 0 0
225
+ 56 61 1 0 0 0
226
+ 58 59 1 0 0 0
227
+ 59 60 1 0 0 0
228
+ 61 62 1 0 0 0
229
+ 62 63 1 0 0 0
230
+ 62 65 1 0 0 0
231
+ 63 64 2 0 0 0
232
+ 63 69 1 0 0 0
233
+ 65 66 1 0 0 0
234
+ 66 67 1 0 0 0
235
+ 66 68 1 0 0 0
236
+ 69 70 1 0 0 0
237
+ 69 75 1 0 0 0
238
+ 70 71 1 0 0 0
239
+ 70 73 1 0 0 0
240
+ 71 72 2 0 0 0
241
+ 71 76 1 0 0 0
242
+ 73 74 1 0 0 0
243
+ 74 75 1 0 0 0
244
+ 3 77 1 0 0 0
245
+ 3 78 1 0 0 0
246
+ 3 79 1 0 0 0
247
+ 8 80 1 0 0 0
248
+ 9 81 1 0 0 0
249
+ 9 82 1 0 0 0
250
+ 9 83 1 0 0 0
251
+ 10 84 1 0 0 0
252
+ 10 85 1 0 0 0
253
+ 10 86 1 0 0 0
254
+ 14 87 1 0 0 0
255
+ 16 88 1 0 0 0
256
+ 16 89 1 0 0 0
257
+ 19 90 1 0 0 0
258
+ 19 91 1 0 0 0
259
+ 20 92 1 0 0 0
260
+ 21 93 1 0 0 0
261
+ 22 94 1 0 0 0
262
+ 23 95 1 0 0 0
263
+ 25 96 1 0 0 0
264
+ 25 97 1 0 0 0
265
+ 26 98 1 0 0 0
266
+ 26 99 1 0 0 0
267
+ 27100 1 0 0 0
268
+ 30101 1 0 0 0
269
+ 30102 1 0 0 0
270
+ 31103 1 0 0 0
271
+ 31104 1 0 0 0
272
+ 33105 1 0 0 0
273
+ 36106 1 0 0 0
274
+ 36107 1 0 0 0
275
+ 37108 1 0 0 0
276
+ 37109 1 0 0 0
277
+ 38110 1 0 0 0
278
+ 38111 1 0 0 0
279
+ 39112 1 0 0 0
280
+ 40113 1 0 0 0
281
+ 43114 1 0 0 0
282
+ 43115 1 0 0 0
283
+ 44116 1 0 0 0
284
+ 45117 1 0 0 0
285
+ 45118 1 0 0 0
286
+ 45119 1 0 0 0
287
+ 46120 1 0 0 0
288
+ 46121 1 0 0 0
289
+ 46122 1 0 0 0
290
+ 48123 1 0 0 0
291
+ 51124 1 0 0 0
292
+ 51125 1 0 0 0
293
+ 52126 1 0 0 0
294
+ 52127 1 0 0 0
295
+ 53128 1 0 0 0
296
+ 53129 1 0 0 0
297
+ 55130 1 0 0 0
298
+ 58131 1 0 0 0
299
+ 58132 1 0 0 0
300
+ 59133 1 0 0 0
301
+ 59134 1 0 0 0
302
+ 60135 1 0 0 0
303
+ 60136 1 0 0 0
304
+ 61137 1 0 0 0
305
+ 62138 1 0 0 0
306
+ 65139 1 0 0 0
307
+ 65140 1 0 0 0
308
+ 66141 1 0 0 0
309
+ 67142 1 0 0 0
310
+ 67143 1 0 0 0
311
+ 67144 1 0 0 0
312
+ 68145 1 0 0 0
313
+ 68146 1 0 0 0
314
+ 68147 1 0 0 0
315
+ 70148 1 0 0 0
316
+ 73149 1 0 0 0
317
+ 73150 1 0 0 0
318
+ 74151 1 0 0 0
319
+ 74152 1 0 0 0
320
+ 75153 1 0 0 0
321
+ 75154 1 0 0 0
322
+ 76155 1 0 0 0
323
+ 76156 1 0 0 0
324
+ M END
325
+ $$$$
1nlp/1nlp_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,455 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N THR A 1 54.148 7.654 -10.088 1.00 0.00 N
3
+ ATOM 2 CA THR A 1 52.917 6.956 -9.734 1.00 0.00 C
4
+ ATOM 3 C THR A 1 53.121 5.445 -9.770 1.00 0.00 C
5
+ ATOM 4 CB THR A 1 51.765 7.344 -10.680 1.00 0.00 C
6
+ ATOM 5 O THR A 1 53.794 4.925 -10.662 1.00 0.00 O
7
+ ATOM 6 CG2 THR A 1 50.448 6.725 -10.224 1.00 0.00 C
8
+ ATOM 7 OG1 THR A 1 51.629 8.770 -10.700 1.00 0.00 O
9
+ ATOM 8 N PHE A 2 52.642 4.638 -8.703 1.00 0.00 N
10
+ ATOM 9 CA PHE A 2 52.696 3.190 -8.539 1.00 0.00 C
11
+ ATOM 10 C PHE A 2 51.292 2.595 -8.523 1.00 0.00 C
12
+ ATOM 11 CB PHE A 2 53.437 2.822 -7.250 1.00 0.00 C
13
+ ATOM 12 O PHE A 2 50.321 3.290 -8.219 1.00 0.00 O
14
+ ATOM 13 CG PHE A 2 54.923 3.047 -7.318 1.00 0.00 C
15
+ ATOM 14 CD1 PHE A 2 55.798 1.974 -7.437 1.00 0.00 C
16
+ ATOM 15 CD2 PHE A 2 55.446 4.332 -7.263 1.00 0.00 C
17
+ ATOM 16 CE1 PHE A 2 57.174 2.180 -7.502 1.00 0.00 C
18
+ ATOM 17 CE2 PHE A 2 56.820 4.545 -7.327 1.00 0.00 C
19
+ ATOM 18 CZ PHE A 2 57.682 3.467 -7.445 1.00 0.00 C
20
+ ATOM 19 N VAL A 3 51.055 1.340 -9.039 1.00 0.00 N
21
+ ATOM 20 CA VAL A 3 49.770 0.649 -8.997 1.00 0.00 C
22
+ ATOM 21 C VAL A 3 49.855 -0.543 -8.047 1.00 0.00 C
23
+ ATOM 22 CB VAL A 3 49.332 0.180 -10.403 1.00 0.00 C
24
+ ATOM 23 O VAL A 3 50.849 -1.271 -8.042 1.00 0.00 O
25
+ ATOM 24 CG1 VAL A 3 50.293 -0.878 -10.943 1.00 0.00 C
26
+ ATOM 25 CG2 VAL A 3 47.904 -0.361 -10.363 1.00 0.00 C
27
+ ATOM 26 N ALA A 4 48.797 -0.720 -7.193 1.00 0.00 N
28
+ ATOM 27 CA ALA A 4 48.694 -1.849 -6.272 1.00 0.00 C
29
+ ATOM 28 C ALA A 4 48.501 -3.159 -7.031 1.00 0.00 C
30
+ ATOM 29 CB ALA A 4 47.544 -1.632 -5.292 1.00 0.00 C
31
+ ATOM 30 O ALA A 4 47.616 -3.267 -7.883 1.00 0.00 O
32
+ ATOM 31 N LEU A 5 49.347 -4.127 -6.801 1.00 0.00 N
33
+ ATOM 32 CA LEU A 5 49.252 -5.440 -7.429 1.00 0.00 C
34
+ ATOM 33 C LEU A 5 48.319 -6.354 -6.639 1.00 0.00 C
35
+ ATOM 34 CB LEU A 5 50.637 -6.082 -7.542 1.00 0.00 C
36
+ ATOM 35 O LEU A 5 47.766 -7.308 -7.190 1.00 0.00 O
37
+ ATOM 36 CG LEU A 5 51.661 -5.339 -8.402 1.00 0.00 C
38
+ ATOM 37 CD1 LEU A 5 53.023 -6.017 -8.311 1.00 0.00 C
39
+ ATOM 38 CD2 LEU A 5 51.189 -5.267 -9.851 1.00 0.00 C
40
+ ATOM 39 N TYR A 6 48.120 -6.207 -5.291 1.00 0.00 N
41
+ ATOM 40 CA TYR A 6 47.320 -6.996 -4.362 1.00 0.00 C
42
+ ATOM 41 C TYR A 6 46.527 -6.094 -3.423 1.00 0.00 C
43
+ ATOM 42 CB TYR A 6 48.213 -7.938 -3.549 1.00 0.00 C
44
+ ATOM 43 O TYR A 6 46.885 -4.932 -3.219 1.00 0.00 O
45
+ ATOM 44 CG TYR A 6 49.118 -8.799 -4.397 1.00 0.00 C
46
+ ATOM 45 CD1 TYR A 6 48.622 -9.915 -5.068 1.00 0.00 C
47
+ ATOM 46 CD2 TYR A 6 50.469 -8.500 -4.529 1.00 0.00 C
48
+ ATOM 47 CE1 TYR A 6 49.451 -10.712 -5.849 1.00 0.00 C
49
+ ATOM 48 CE2 TYR A 6 51.309 -9.290 -5.308 1.00 0.00 C
50
+ ATOM 49 OH TYR A 6 51.618 -11.177 -6.735 1.00 0.00 O
51
+ ATOM 50 CZ TYR A 6 50.792 -10.392 -5.963 1.00 0.00 C
52
+ ATOM 51 N ASP A 7 45.499 -6.626 -2.861 1.00 0.00 N
53
+ ATOM 52 CA ASP A 7 44.864 -6.012 -1.700 1.00 0.00 C
54
+ ATOM 53 C ASP A 7 45.801 -6.015 -0.494 1.00 0.00 C
55
+ ATOM 54 CB ASP A 7 43.561 -6.737 -1.355 1.00 0.00 C
56
+ ATOM 55 O ASP A 7 46.602 -6.937 -0.326 1.00 0.00 O
57
+ ATOM 56 CG ASP A 7 42.485 -6.558 -2.411 1.00 0.00 C
58
+ ATOM 57 OD1 ASP A 7 42.670 -5.741 -3.338 1.00 0.00 O
59
+ ATOM 58 OD2 ASP A 7 41.441 -7.240 -2.314 1.00 0.00 O
60
+ ATOM 59 N TYR A 8 45.676 -4.986 0.302 1.00 0.00 N
61
+ ATOM 60 CA TYR A 8 46.403 -4.960 1.565 1.00 0.00 C
62
+ ATOM 61 C TYR A 8 45.541 -4.378 2.679 1.00 0.00 C
63
+ ATOM 62 CB TYR A 8 47.695 -4.149 1.427 1.00 0.00 C
64
+ ATOM 63 O TYR A 8 45.036 -3.259 2.560 1.00 0.00 O
65
+ ATOM 64 CG TYR A 8 48.560 -4.168 2.663 1.00 0.00 C
66
+ ATOM 65 CD1 TYR A 8 49.312 -5.293 2.994 1.00 0.00 C
67
+ ATOM 66 CD2 TYR A 8 48.626 -3.062 3.505 1.00 0.00 C
68
+ ATOM 67 CE1 TYR A 8 50.109 -5.316 4.134 1.00 0.00 C
69
+ ATOM 68 CE2 TYR A 8 49.420 -3.074 4.646 1.00 0.00 C
70
+ ATOM 69 OH TYR A 8 50.943 -4.220 6.081 1.00 0.00 O
71
+ ATOM 70 CZ TYR A 8 50.156 -4.203 4.952 1.00 0.00 C
72
+ ATOM 71 N GLU A 9 45.341 -5.012 3.683 1.00 0.00 N
73
+ ATOM 72 CA GLU A 9 44.638 -4.547 4.875 1.00 0.00 C
74
+ ATOM 73 C GLU A 9 45.618 -4.109 5.959 1.00 0.00 C
75
+ ATOM 74 CB GLU A 9 43.712 -5.640 5.414 1.00 0.00 C
76
+ ATOM 75 O GLU A 9 46.515 -4.867 6.336 1.00 0.00 O
77
+ ATOM 76 CG GLU A 9 42.765 -5.162 6.505 1.00 0.00 C
78
+ ATOM 77 CD GLU A 9 41.731 -6.204 6.902 1.00 0.00 C
79
+ ATOM 78 OE1 GLU A 9 41.699 -7.293 6.285 1.00 0.00 O
80
+ ATOM 79 OE2 GLU A 9 40.946 -5.929 7.837 1.00 0.00 O
81
+ ATOM 80 N SER A 10 45.485 -2.896 6.415 1.00 0.00 N
82
+ ATOM 81 CA SER A 10 46.363 -2.328 7.432 1.00 0.00 C
83
+ ATOM 82 C SER A 10 46.364 -3.178 8.698 1.00 0.00 C
84
+ ATOM 83 CB SER A 10 45.941 -0.898 7.767 1.00 0.00 C
85
+ ATOM 84 O SER A 10 45.319 -3.683 9.113 1.00 0.00 O
86
+ ATOM 85 OG SER A 10 44.781 -0.893 8.581 1.00 0.00 O
87
+ ATOM 86 N ARG A 11 47.588 -3.407 9.301 1.00 0.00 N
88
+ ATOM 87 CA ARG A 11 47.763 -4.181 10.526 1.00 0.00 C
89
+ ATOM 88 C ARG A 11 48.132 -3.276 11.697 1.00 0.00 C
90
+ ATOM 89 CB ARG A 11 48.836 -5.255 10.336 1.00 0.00 C
91
+ ATOM 90 O ARG A 11 48.144 -3.716 12.849 1.00 0.00 O
92
+ ATOM 91 CG ARG A 11 48.489 -6.292 9.280 1.00 0.00 C
93
+ ATOM 92 CD ARG A 11 49.605 -7.313 9.103 1.00 0.00 C
94
+ ATOM 93 NE ARG A 11 49.323 -8.235 8.007 1.00 0.00 N
95
+ ATOM 94 NH1 ARG A 11 51.346 -9.342 8.144 1.00 0.00 N
96
+ ATOM 95 NH2 ARG A 11 49.799 -9.962 6.569 1.00 0.00 N
97
+ ATOM 96 CZ ARG A 11 50.157 -9.178 7.576 1.00 0.00 C
98
+ ATOM 97 N THR A 12 48.487 -2.039 11.465 1.00 0.00 N
99
+ ATOM 98 CA THR A 12 48.812 -1.029 12.467 1.00 0.00 C
100
+ ATOM 99 C THR A 12 48.175 0.311 12.109 1.00 0.00 C
101
+ ATOM 100 CB THR A 12 50.335 -0.855 12.610 1.00 0.00 C
102
+ ATOM 101 O THR A 12 47.688 0.494 10.990 1.00 0.00 O
103
+ ATOM 102 CG2 THR A 12 51.041 -2.206 12.665 1.00 0.00 C
104
+ ATOM 103 OG1 THR A 12 50.833 -0.114 11.489 1.00 0.00 O
105
+ ATOM 104 N GLU A 13 48.122 1.209 13.042 1.00 0.00 N
106
+ ATOM 105 CA GLU A 13 47.515 2.518 12.817 1.00 0.00 C
107
+ ATOM 106 C GLU A 13 48.281 3.305 11.757 1.00 0.00 C
108
+ ATOM 107 CB GLU A 13 47.455 3.315 14.122 1.00 0.00 C
109
+ ATOM 108 O GLU A 13 47.742 4.236 11.156 1.00 0.00 O
110
+ ATOM 109 CG GLU A 13 46.450 2.773 15.127 1.00 0.00 C
111
+ ATOM 110 CD GLU A 13 46.300 3.652 16.359 1.00 0.00 C
112
+ ATOM 111 OE1 GLU A 13 47.023 4.667 16.472 1.00 0.00 O
113
+ ATOM 112 OE2 GLU A 13 45.455 3.320 17.220 1.00 0.00 O
114
+ ATOM 113 N THR A 14 49.545 3.022 11.536 1.00 0.00 N
115
+ ATOM 114 CA THR A 14 50.329 3.849 10.625 1.00 0.00 C
116
+ ATOM 115 C THR A 14 50.310 3.267 9.215 1.00 0.00 C
117
+ ATOM 116 CB THR A 14 51.785 3.986 11.108 1.00 0.00 C
118
+ ATOM 117 O THR A 14 50.814 3.887 8.275 1.00 0.00 O
119
+ ATOM 118 CG2 THR A 14 51.851 4.671 12.469 1.00 0.00 C
120
+ ATOM 119 OG1 THR A 14 52.372 2.683 11.212 1.00 0.00 O
121
+ ATOM 120 N ASP A 15 49.725 2.017 8.974 1.00 0.00 N
122
+ ATOM 121 CA ASP A 15 49.682 1.393 7.655 1.00 0.00 C
123
+ ATOM 122 C ASP A 15 48.579 2.004 6.793 1.00 0.00 C
124
+ ATOM 123 CB ASP A 15 49.474 -0.117 7.782 1.00 0.00 C
125
+ ATOM 124 O ASP A 15 47.582 2.506 7.316 1.00 0.00 O
126
+ ATOM 125 CG ASP A 15 50.657 -0.829 8.415 1.00 0.00 C
127
+ ATOM 126 OD1 ASP A 15 51.717 -0.194 8.610 1.00 0.00 O
128
+ ATOM 127 OD2 ASP A 15 50.530 -2.035 8.718 1.00 0.00 O
129
+ ATOM 128 N LEU A 16 48.695 1.977 5.592 1.00 0.00 N
130
+ ATOM 129 CA LEU A 16 47.688 2.330 4.598 1.00 0.00 C
131
+ ATOM 130 C LEU A 16 47.063 1.079 3.988 1.00 0.00 C
132
+ ATOM 131 CB LEU A 16 48.302 3.197 3.497 1.00 0.00 C
133
+ ATOM 132 O LEU A 16 47.775 0.211 3.479 1.00 0.00 O
134
+ ATOM 133 CG LEU A 16 47.343 3.707 2.420 1.00 0.00 C
135
+ ATOM 134 CD1 LEU A 16 46.374 4.725 3.014 1.00 0.00 C
136
+ ATOM 135 CD2 LEU A 16 48.118 4.317 1.257 1.00 0.00 C
137
+ ATOM 136 N SER A 17 45.771 0.927 4.101 1.00 0.00 N
138
+ ATOM 137 CA SER A 17 45.046 -0.110 3.375 1.00 0.00 C
139
+ ATOM 138 C SER A 17 44.811 0.293 1.923 1.00 0.00 C
140
+ ATOM 139 CB SER A 17 43.706 -0.403 4.053 1.00 0.00 C
141
+ ATOM 140 O SER A 17 44.592 1.469 1.627 1.00 0.00 O
142
+ ATOM 141 OG SER A 17 43.906 -0.960 5.341 1.00 0.00 O
143
+ ATOM 142 N PHE A 18 44.846 -0.546 1.031 1.00 0.00 N
144
+ ATOM 143 CA PHE A 18 44.546 -0.266 -0.368 1.00 0.00 C
145
+ ATOM 144 C PHE A 18 44.084 -1.528 -1.085 1.00 0.00 C
146
+ ATOM 145 CB PHE A 18 45.772 0.320 -1.074 1.00 0.00 C
147
+ ATOM 146 O PHE A 18 44.336 -2.641 -0.619 1.00 0.00 O
148
+ ATOM 147 CG PHE A 18 47.022 -0.501 -0.903 1.00 0.00 C
149
+ ATOM 148 CD1 PHE A 18 47.946 -0.188 0.087 1.00 0.00 C
150
+ ATOM 149 CD2 PHE A 18 47.273 -1.585 -1.733 1.00 0.00 C
151
+ ATOM 150 CE1 PHE A 18 49.104 -0.946 0.248 1.00 0.00 C
152
+ ATOM 151 CE2 PHE A 18 48.428 -2.348 -1.578 1.00 0.00 C
153
+ ATOM 152 CZ PHE A 18 49.342 -2.026 -0.588 1.00 0.00 C
154
+ ATOM 153 N LYS A 19 43.327 -1.344 -2.172 1.00 0.00 N
155
+ ATOM 154 CA LYS A 19 42.793 -2.412 -3.013 1.00 0.00 C
156
+ ATOM 155 C LYS A 19 43.632 -2.589 -4.275 1.00 0.00 C
157
+ ATOM 156 CB LYS A 19 41.339 -2.124 -3.386 1.00 0.00 C
158
+ ATOM 157 O LYS A 19 44.256 -1.639 -4.750 1.00 0.00 O
159
+ ATOM 158 CG LYS A 19 40.390 -2.081 -2.197 1.00 0.00 C
160
+ ATOM 159 CD LYS A 19 40.211 -3.460 -1.576 1.00 0.00 C
161
+ ATOM 160 CE LYS A 19 39.086 -3.469 -0.550 1.00 0.00 C
162
+ ATOM 161 NZ LYS A 19 38.958 -4.798 0.121 1.00 0.00 N
163
+ ATOM 162 N LYS A 20 43.690 -3.816 -4.860 1.00 0.00 N
164
+ ATOM 163 CA LYS A 20 44.357 -4.086 -6.131 1.00 0.00 C
165
+ ATOM 164 C LYS A 20 43.931 -3.081 -7.198 1.00 0.00 C
166
+ ATOM 165 CB LYS A 20 44.058 -5.510 -6.602 1.00 0.00 C
167
+ ATOM 166 O LYS A 20 42.737 -2.830 -7.380 1.00 0.00 O
168
+ ATOM 167 CG LYS A 20 44.742 -5.886 -7.909 1.00 0.00 C
169
+ ATOM 168 CD LYS A 20 44.366 -7.293 -8.352 1.00 0.00 C
170
+ ATOM 169 CE LYS A 20 45.003 -7.650 -9.688 1.00 0.00 C
171
+ ATOM 170 NZ LYS A 20 44.646 -9.033 -10.121 1.00 0.00 N
172
+ ATOM 171 N GLY A 21 44.841 -2.453 -7.920 1.00 0.00 N
173
+ ATOM 172 CA GLY A 21 44.564 -1.528 -9.008 1.00 0.00 C
174
+ ATOM 173 C GLY A 21 44.618 -0.073 -8.581 1.00 0.00 C
175
+ ATOM 174 O GLY A 21 44.627 0.827 -9.425 1.00 0.00 O
176
+ ATOM 175 N GLU A 22 44.456 0.141 -7.321 1.00 0.00 N
177
+ ATOM 176 CA GLU A 22 44.517 1.523 -6.855 1.00 0.00 C
178
+ ATOM 177 C GLU A 22 45.862 2.161 -7.194 1.00 0.00 C
179
+ ATOM 178 CB GLU A 22 44.267 1.595 -5.346 1.00 0.00 C
180
+ ATOM 179 O GLU A 22 46.893 1.487 -7.189 1.00 0.00 O
181
+ ATOM 180 CG GLU A 22 42.813 1.374 -4.953 1.00 0.00 C
182
+ ATOM 181 CD GLU A 22 42.494 1.847 -3.544 1.00 0.00 C
183
+ ATOM 182 OE1 GLU A 22 43.283 2.637 -2.976 1.00 0.00 O
184
+ ATOM 183 OE2 GLU A 22 41.448 1.424 -3.003 1.00 0.00 O
185
+ ATOM 184 N ARG A 23 46.001 3.462 -7.554 1.00 0.00 N
186
+ ATOM 185 CA ARG A 23 47.215 4.215 -7.852 1.00 0.00 C
187
+ ATOM 186 C ARG A 23 47.755 4.900 -6.601 1.00 0.00 C
188
+ ATOM 187 CB ARG A 23 46.950 5.252 -8.945 1.00 0.00 C
189
+ ATOM 188 O ARG A 23 47.000 5.526 -5.855 1.00 0.00 O
190
+ ATOM 189 CG ARG A 23 46.572 4.648 -10.288 1.00 0.00 C
191
+ ATOM 190 CD ARG A 23 46.303 5.722 -11.334 1.00 0.00 C
192
+ ATOM 191 NE ARG A 23 47.525 6.431 -11.705 1.00 0.00 N
193
+ ATOM 192 NH1 ARG A 23 46.470 7.946 -13.094 1.00 0.00 N
194
+ ATOM 193 NH2 ARG A 23 48.741 8.041 -12.801 1.00 0.00 N
195
+ ATOM 194 CZ ARG A 23 47.576 7.471 -12.533 1.00 0.00 C
196
+ ATOM 195 N LEU A 24 49.030 4.830 -6.339 1.00 0.00 N
197
+ ATOM 196 CA LEU A 24 49.698 5.301 -5.130 1.00 0.00 C
198
+ ATOM 197 C LEU A 24 50.880 6.201 -5.477 1.00 0.00 C
199
+ ATOM 198 CB LEU A 24 50.174 4.117 -4.286 1.00 0.00 C
200
+ ATOM 199 O LEU A 24 51.616 5.926 -6.428 1.00 0.00 O
201
+ ATOM 200 CG LEU A 24 49.099 3.119 -3.850 1.00 0.00 C
202
+ ATOM 201 CD1 LEU A 24 49.744 1.830 -3.353 1.00 0.00 C
203
+ ATOM 202 CD2 LEU A 24 48.208 3.726 -2.774 1.00 0.00 C
204
+ ATOM 203 N GLN A 25 50.992 7.349 -4.863 1.00 0.00 N
205
+ ATOM 204 CA GLN A 25 52.202 8.164 -4.903 1.00 0.00 C
206
+ ATOM 205 C GLN A 25 53.110 7.857 -3.715 1.00 0.00 C
207
+ ATOM 206 CB GLN A 25 51.849 9.652 -4.923 1.00 0.00 C
208
+ ATOM 207 O GLN A 25 52.685 7.946 -2.562 1.00 0.00 O
209
+ ATOM 208 CG GLN A 25 53.055 10.568 -5.081 1.00 0.00 C
210
+ ATOM 209 CD GLN A 25 52.672 12.034 -5.159 1.00 0.00 C
211
+ ATOM 210 NE2 GLN A 25 53.646 12.887 -5.454 1.00 0.00 N
212
+ ATOM 211 OE1 GLN A 25 51.508 12.397 -4.955 1.00 0.00 O
213
+ ATOM 212 N ILE A 26 54.387 7.454 -4.024 1.00 0.00 N
214
+ ATOM 213 CA ILE A 26 55.388 7.149 -3.009 1.00 0.00 C
215
+ ATOM 214 C ILE A 26 56.023 8.442 -2.505 1.00 0.00 C
216
+ ATOM 215 CB ILE A 26 56.475 6.196 -3.556 1.00 0.00 C
217
+ ATOM 216 O ILE A 26 56.542 9.236 -3.294 1.00 0.00 O
218
+ ATOM 217 CG1 ILE A 26 55.832 4.936 -4.148 1.00 0.00 C
219
+ ATOM 218 CG2 ILE A 26 57.478 5.834 -2.456 1.00 0.00 C
220
+ ATOM 219 CD1 ILE A 26 54.988 4.147 -3.156 1.00 0.00 C
221
+ ATOM 220 N VAL A 27 55.805 8.815 -1.285 1.00 0.00 N
222
+ ATOM 221 CA VAL A 27 56.294 10.034 -0.648 1.00 0.00 C
223
+ ATOM 222 C VAL A 27 57.715 9.812 -0.133 1.00 0.00 C
224
+ ATOM 223 CB VAL A 27 55.371 10.480 0.508 1.00 0.00 C
225
+ ATOM 224 O VAL A 27 58.559 10.707 -0.217 1.00 0.00 O
226
+ ATOM 225 CG1 VAL A 27 55.934 11.719 1.201 1.00 0.00 C
227
+ ATOM 226 CG2 VAL A 27 53.960 10.749 -0.011 1.00 0.00 C
228
+ ATOM 227 N ASN A 28 58.103 8.670 0.512 1.00 0.00 N
229
+ ATOM 228 CA ASN A 28 59.402 8.335 1.086 1.00 0.00 C
230
+ ATOM 229 C ASN A 28 59.689 6.839 0.988 1.00 0.00 C
231
+ ATOM 230 CB ASN A 28 59.480 8.796 2.544 1.00 0.00 C
232
+ ATOM 231 O ASN A 28 58.896 6.019 1.452 1.00 0.00 O
233
+ ATOM 232 CG ASN A 28 60.873 8.660 3.125 1.00 0.00 C
234
+ ATOM 233 ND2 ASN A 28 61.034 9.061 4.380 1.00 0.00 N
235
+ ATOM 234 OD1 ASN A 28 61.798 8.199 2.452 1.00 0.00 O
236
+ ATOM 235 N ASN A 29 60.787 6.459 0.211 1.00 0.00 N
237
+ ATOM 236 CA ASN A 29 61.267 5.088 0.065 1.00 0.00 C
238
+ ATOM 237 C ASN A 29 62.676 4.925 0.627 1.00 0.00 C
239
+ ATOM 238 CB ASN A 29 61.227 4.659 -1.403 1.00 0.00 C
240
+ ATOM 239 O ASN A 29 63.413 4.028 0.214 1.00 0.00 O
241
+ ATOM 240 CG ASN A 29 62.142 5.493 -2.280 1.00 0.00 C
242
+ ATOM 241 ND2 ASN A 29 62.151 5.200 -3.575 1.00 0.00 N
243
+ ATOM 242 OD1 ASN A 29 62.834 6.393 -1.797 1.00 0.00 O
244
+ ATOM 243 N THR A 30 63.301 5.951 1.435 1.00 0.00 N
245
+ ATOM 244 CA THR A 30 64.740 6.037 1.660 1.00 0.00 C
246
+ ATOM 245 C THR A 30 65.208 4.926 2.596 1.00 0.00 C
247
+ ATOM 246 CB THR A 30 65.134 7.405 2.246 1.00 0.00 C
248
+ ATOM 247 O THR A 30 66.344 4.459 2.495 1.00 0.00 O
249
+ ATOM 248 CG2 THR A 30 65.132 8.485 1.169 1.00 0.00 C
250
+ ATOM 249 OG1 THR A 30 64.200 7.766 3.270 1.00 0.00 O
251
+ ATOM 250 N GLU A 31 64.366 4.090 3.241 1.00 0.00 N
252
+ ATOM 251 CA GLU A 31 64.878 3.035 4.112 1.00 0.00 C
253
+ ATOM 252 C GLU A 31 63.787 2.025 4.456 1.00 0.00 C
254
+ ATOM 253 CB GLU A 31 65.464 3.633 5.394 1.00 0.00 C
255
+ ATOM 254 O GLU A 31 62.664 2.407 4.793 1.00 0.00 O
256
+ ATOM 255 CG GLU A 31 66.843 4.249 5.210 1.00 0.00 C
257
+ ATOM 256 CD GLU A 31 67.499 4.653 6.522 1.00 0.00 C
258
+ ATOM 257 OE1 GLU A 31 66.856 4.520 7.589 1.00 0.00 O
259
+ ATOM 258 OE2 GLU A 31 68.664 5.107 6.482 1.00 0.00 O
260
+ ATOM 259 N GLY A 32 64.056 0.766 3.976 1.00 0.00 N
261
+ ATOM 260 CA GLY A 32 63.388 -0.453 4.402 1.00 0.00 C
262
+ ATOM 261 C GLY A 32 62.303 -0.905 3.442 1.00 0.00 C
263
+ ATOM 262 O GLY A 32 62.299 -0.513 2.273 1.00 0.00 O
264
+ ATOM 263 N ASP A 33 61.607 -2.040 3.764 1.00 0.00 N
265
+ ATOM 264 CA ASP A 33 60.613 -2.727 2.945 1.00 0.00 C
266
+ ATOM 265 C ASP A 33 59.264 -2.014 3.005 1.00 0.00 C
267
+ ATOM 266 CB ASP A 33 60.460 -4.182 3.393 1.00 0.00 C
268
+ ATOM 267 O ASP A 33 58.321 -2.400 2.311 1.00 0.00 O
269
+ ATOM 268 CG ASP A 33 61.686 -5.027 3.094 1.00 0.00 C
270
+ ATOM 269 OD1 ASP A 33 62.432 -4.704 2.145 1.00 0.00 O
271
+ ATOM 270 OD2 ASP A 33 61.907 -6.025 3.814 1.00 0.00 O
272
+ ATOM 271 N TRP A 34 59.173 -0.959 3.819 1.00 0.00 N
273
+ ATOM 272 CA TRP A 34 57.916 -0.233 3.969 1.00 0.00 C
274
+ ATOM 273 C TRP A 34 58.060 1.209 3.495 1.00 0.00 C
275
+ ATOM 274 CB TRP A 34 57.449 -0.260 5.427 1.00 0.00 C
276
+ ATOM 275 O TRP A 34 58.952 1.931 3.944 1.00 0.00 O
277
+ ATOM 276 CG TRP A 34 57.120 -1.632 5.936 1.00 0.00 C
278
+ ATOM 277 CD1 TRP A 34 57.999 -2.575 6.390 1.00 0.00 C
279
+ ATOM 278 CD2 TRP A 34 55.817 -2.215 6.037 1.00 0.00 C
280
+ ATOM 279 CE2 TRP A 34 55.982 -3.516 6.563 1.00 0.00 C
281
+ ATOM 280 CE3 TRP A 34 54.526 -1.763 5.736 1.00 0.00 C
282
+ ATOM 281 NE1 TRP A 34 57.321 -3.710 6.770 1.00 0.00 N
283
+ ATOM 282 CH2 TRP A 34 53.648 -3.903 6.489 1.00 0.00 C
284
+ ATOM 283 CZ2 TRP A 34 54.901 -4.370 6.794 1.00 0.00 C
285
+ ATOM 284 CZ3 TRP A 34 53.452 -2.614 5.966 1.00 0.00 C
286
+ ATOM 285 N TRP A 35 57.289 1.542 2.686 1.00 0.00 N
287
+ ATOM 286 CA TRP A 35 57.357 2.855 2.052 1.00 0.00 C
288
+ ATOM 287 C TRP A 35 56.182 3.727 2.480 1.00 0.00 C
289
+ ATOM 288 CB TRP A 35 57.377 2.716 0.528 1.00 0.00 C
290
+ ATOM 289 O TRP A 35 55.079 3.224 2.714 1.00 0.00 O
291
+ ATOM 290 CG TRP A 35 58.650 2.138 -0.015 1.00 0.00 C
292
+ ATOM 291 CD1 TRP A 35 59.771 1.804 0.694 1.00 0.00 C
293
+ ATOM 292 CD2 TRP A 35 58.933 1.830 -1.383 1.00 0.00 C
294
+ ATOM 293 CE2 TRP A 35 60.246 1.311 -1.431 1.00 0.00 C
295
+ ATOM 294 CE3 TRP A 35 58.203 1.941 -2.574 1.00 0.00 C
296
+ ATOM 295 NE1 TRP A 35 60.734 1.306 -0.153 1.00 0.00 N
297
+ ATOM 296 CH2 TRP A 35 60.109 1.024 -3.776 1.00 0.00 C
298
+ ATOM 297 CZ2 TRP A 35 60.844 0.904 -2.626 1.00 0.00 C
299
+ ATOM 298 CZ3 TRP A 35 58.801 1.536 -3.762 1.00 0.00 C
300
+ ATOM 299 N LEU A 36 56.436 4.971 2.698 1.00 0.00 N
301
+ ATOM 300 CA LEU A 36 55.346 5.917 2.906 1.00 0.00 C
302
+ ATOM 301 C LEU A 36 54.690 6.290 1.580 1.00 0.00 C
303
+ ATOM 302 CB LEU A 36 55.855 7.178 3.608 1.00 0.00 C
304
+ ATOM 303 O LEU A 36 55.371 6.707 0.641 1.00 0.00 O
305
+ ATOM 304 CG LEU A 36 54.791 8.177 4.064 1.00 0.00 C
306
+ ATOM 305 CD1 LEU A 36 53.884 7.545 5.114 1.00 0.00 C
307
+ ATOM 306 CD2 LEU A 36 55.444 9.444 4.609 1.00 0.00 C
308
+ ATOM 307 N ALA A 37 53.370 6.170 1.571 1.00 0.00 N
309
+ ATOM 308 CA ALA A 37 52.645 6.354 0.316 1.00 0.00 C
310
+ ATOM 309 C ALA A 37 51.384 7.185 0.529 1.00 0.00 C
311
+ ATOM 310 CB ALA A 37 52.293 5.003 -0.298 1.00 0.00 C
312
+ ATOM 311 O ALA A 37 50.862 7.258 1.645 1.00 0.00 O
313
+ ATOM 312 N HIS A 38 50.945 7.853 -0.490 1.00 0.00 N
314
+ ATOM 313 CA HIS A 38 49.683 8.578 -0.578 1.00 0.00 C
315
+ ATOM 314 C HIS A 38 48.785 7.991 -1.663 1.00 0.00 C
316
+ ATOM 315 CB HIS A 38 49.934 10.061 -0.852 1.00 0.00 C
317
+ ATOM 316 O HIS A 38 49.180 7.918 -2.828 1.00 0.00 O
318
+ ATOM 317 CG HIS A 38 48.686 10.885 -0.889 1.00 0.00 C
319
+ ATOM 318 CD2 HIS A 38 47.973 11.372 -1.931 1.00 0.00 C
320
+ ATOM 319 ND1 HIS A 38 48.035 11.300 0.252 1.00 0.00 N
321
+ ATOM 320 CE1 HIS A 38 46.971 12.008 -0.088 1.00 0.00 C
322
+ ATOM 321 NE2 HIS A 38 46.911 12.067 -1.407 1.00 0.00 N
323
+ ATOM 322 N SER A 39 47.500 7.477 -1.268 1.00 0.00 N
324
+ ATOM 323 CA SER A 39 46.532 6.946 -2.222 1.00 0.00 C
325
+ ATOM 324 C SER A 39 45.853 8.066 -3.004 1.00 0.00 C
326
+ ATOM 325 CB SER A 39 45.476 6.103 -1.503 1.00 0.00 C
327
+ ATOM 326 O SER A 39 45.240 8.958 -2.415 1.00 0.00 O
328
+ ATOM 327 OG SER A 39 44.401 5.796 -2.372 1.00 0.00 O
329
+ ATOM 328 N LEU A 40 45.979 8.019 -4.245 1.00 0.00 N
330
+ ATOM 329 CA LEU A 40 45.271 8.973 -5.091 1.00 0.00 C
331
+ ATOM 330 C LEU A 40 43.783 8.642 -5.157 1.00 0.00 C
332
+ ATOM 331 CB LEU A 40 45.866 8.984 -6.502 1.00 0.00 C
333
+ ATOM 332 O LEU A 40 42.986 9.446 -5.644 1.00 0.00 O
334
+ ATOM 333 CG LEU A 40 47.346 9.353 -6.611 1.00 0.00 C
335
+ ATOM 334 CD1 LEU A 40 47.831 9.182 -8.046 1.00 0.00 C
336
+ ATOM 335 CD2 LEU A 40 47.579 10.781 -6.129 1.00 0.00 C
337
+ ATOM 336 N THR A 41 43.318 7.435 -4.743 1.00 0.00 N
338
+ ATOM 337 CA THR A 41 41.930 6.987 -4.760 1.00 0.00 C
339
+ ATOM 338 C THR A 41 41.223 7.366 -3.461 1.00 0.00 C
340
+ ATOM 339 CB THR A 41 41.837 5.464 -4.972 1.00 0.00 C
341
+ ATOM 340 O THR A 41 40.145 7.962 -3.487 1.00 0.00 O
342
+ ATOM 341 CG2 THR A 41 40.385 5.012 -5.078 1.00 0.00 C
343
+ ATOM 342 OG1 THR A 41 42.524 5.114 -6.181 1.00 0.00 O
344
+ ATOM 343 N THR A 42 41.846 7.082 -2.325 1.00 0.00 N
345
+ ATOM 344 CA THR A 42 41.161 7.274 -1.053 1.00 0.00 C
346
+ ATOM 345 C THR A 42 41.628 8.560 -0.375 1.00 0.00 C
347
+ ATOM 346 CB THR A 42 41.392 6.080 -0.107 1.00 0.00 C
348
+ ATOM 347 O THR A 42 40.977 9.053 0.548 1.00 0.00 O
349
+ ATOM 348 CG2 THR A 42 41.000 4.767 -0.775 1.00 0.00 C
350
+ ATOM 349 OG1 THR A 42 42.778 6.025 0.253 1.00 0.00 O
351
+ ATOM 350 N GLY A 43 42.846 9.136 -0.820 1.00 0.00 N
352
+ ATOM 351 CA GLY A 43 43.383 10.338 -0.201 1.00 0.00 C
353
+ ATOM 352 C GLY A 43 44.129 10.062 1.090 1.00 0.00 C
354
+ ATOM 353 O GLY A 43 44.549 10.992 1.782 1.00 0.00 O
355
+ ATOM 354 N GLN A 44 44.237 8.897 1.531 1.00 0.00 N
356
+ ATOM 355 CA GLN A 44 44.882 8.552 2.794 1.00 0.00 C
357
+ ATOM 356 C GLN A 44 46.379 8.327 2.602 1.00 0.00 C
358
+ ATOM 357 CB GLN A 44 44.238 7.307 3.404 1.00 0.00 C
359
+ ATOM 358 O GLN A 44 46.814 7.876 1.541 1.00 0.00 O
360
+ ATOM 359 CG GLN A 44 42.788 7.506 3.821 1.00 0.00 C
361
+ ATOM 360 CD GLN A 44 42.187 6.271 4.465 1.00 0.00 C
362
+ ATOM 361 NE2 GLN A 44 41.171 6.471 5.298 1.00 0.00 N
363
+ ATOM 362 OE1 GLN A 44 42.633 5.146 4.218 1.00 0.00 O
364
+ ATOM 363 N THR A 45 47.151 8.613 3.593 1.00 0.00 N
365
+ ATOM 364 CA THR A 45 48.596 8.416 3.625 1.00 0.00 C
366
+ ATOM 365 C THR A 45 48.979 7.393 4.691 1.00 0.00 C
367
+ ATOM 366 CB THR A 45 49.335 9.739 3.891 1.00 0.00 C
368
+ ATOM 367 O THR A 45 48.380 7.358 5.768 1.00 0.00 O
369
+ ATOM 368 CG2 THR A 45 50.844 9.525 3.951 1.00 0.00 C
370
+ ATOM 369 OG1 THR A 45 49.037 10.666 2.839 1.00 0.00 O
371
+ ATOM 370 N GLY A 46 49.894 6.582 4.434 1.00 0.00 N
372
+ ATOM 371 CA GLY A 46 50.445 5.628 5.382 1.00 0.00 C
373
+ ATOM 372 C GLY A 46 51.511 4.733 4.778 1.00 0.00 C
374
+ ATOM 373 O GLY A 46 51.854 4.874 3.602 1.00 0.00 O
375
+ ATOM 374 N TYR A 47 52.033 3.776 5.450 1.00 0.00 N
376
+ ATOM 375 CA TYR A 47 53.089 2.870 5.012 1.00 0.00 C
377
+ ATOM 376 C TYR A 47 52.511 1.688 4.245 1.00 0.00 C
378
+ ATOM 377 CB TYR A 47 53.898 2.369 6.212 1.00 0.00 C
379
+ ATOM 378 O TYR A 47 51.445 1.174 4.595 1.00 0.00 O
380
+ ATOM 379 CG TYR A 47 54.826 3.407 6.795 1.00 0.00 C
381
+ ATOM 380 CD1 TYR A 47 56.072 3.656 6.223 1.00 0.00 C
382
+ ATOM 381 CD2 TYR A 47 54.460 4.139 7.920 1.00 0.00 C
383
+ ATOM 382 CE1 TYR A 47 56.930 4.611 6.758 1.00 0.00 C
384
+ ATOM 383 CE2 TYR A 47 55.312 5.095 8.464 1.00 0.00 C
385
+ ATOM 384 OH TYR A 47 57.389 6.269 8.411 1.00 0.00 O
386
+ ATOM 385 CZ TYR A 47 56.542 5.324 7.877 1.00 0.00 C
387
+ ATOM 386 N ILE A 48 53.223 1.219 3.362 1.00 0.00 N
388
+ ATOM 387 CA ILE A 48 52.845 0.075 2.539 1.00 0.00 C
389
+ ATOM 388 C ILE A 48 54.051 -0.841 2.342 1.00 0.00 C
390
+ ATOM 389 CB ILE A 48 52.284 0.524 1.170 1.00 0.00 C
391
+ ATOM 390 O ILE A 48 55.196 -0.383 2.358 1.00 0.00 O
392
+ ATOM 391 CG1 ILE A 48 53.354 1.286 0.379 1.00 0.00 C
393
+ ATOM 392 CG2 ILE A 48 51.028 1.378 1.357 1.00 0.00 C
394
+ ATOM 393 CD1 ILE A 48 52.996 1.514 -1.083 1.00 0.00 C
395
+ ATOM 394 N PRO A 49 53.786 -2.121 2.253 1.00 0.00 N
396
+ ATOM 395 CA PRO A 49 54.894 -2.982 1.831 1.00 0.00 C
397
+ ATOM 396 C PRO A 49 55.351 -2.697 0.402 1.00 0.00 C
398
+ ATOM 397 CB PRO A 49 54.311 -4.392 1.947 1.00 0.00 C
399
+ ATOM 398 O PRO A 49 54.534 -2.699 -0.523 1.00 0.00 O
400
+ ATOM 399 CG PRO A 49 52.834 -4.187 2.055 1.00 0.00 C
401
+ ATOM 400 CD PRO A 49 52.568 -2.720 2.240 1.00 0.00 C
402
+ ATOM 401 N SER A 50 56.559 -2.529 0.141 1.00 0.00 N
403
+ ATOM 402 CA SER A 50 57.085 -2.058 -1.137 1.00 0.00 C
404
+ ATOM 403 C SER A 50 56.866 -3.089 -2.238 1.00 0.00 C
405
+ ATOM 404 CB SER A 50 58.576 -1.736 -1.017 1.00 0.00 C
406
+ ATOM 405 O SER A 50 56.789 -2.738 -3.417 1.00 0.00 O
407
+ ATOM 406 OG SER A 50 59.313 -2.894 -0.665 1.00 0.00 O
408
+ ATOM 407 N ASN A 51 56.791 -4.424 -1.854 1.00 0.00 N
409
+ ATOM 408 CA ASN A 51 56.639 -5.469 -2.859 1.00 0.00 C
410
+ ATOM 409 C ASN A 51 55.181 -5.641 -3.273 1.00 0.00 C
411
+ ATOM 410 CB ASN A 51 57.205 -6.794 -2.345 1.00 0.00 C
412
+ ATOM 411 O ASN A 51 54.850 -6.547 -4.042 1.00 0.00 O
413
+ ATOM 412 CG ASN A 51 56.502 -7.285 -1.095 1.00 0.00 C
414
+ ATOM 413 ND2 ASN A 51 56.670 -8.564 -0.783 1.00 0.00 N
415
+ ATOM 414 OD1 ASN A 51 55.813 -6.520 -0.416 1.00 0.00 O
416
+ ATOM 415 N TYR A 52 54.241 -4.861 -2.825 1.00 0.00 N
417
+ ATOM 416 CA TYR A 52 52.832 -4.939 -3.195 1.00 0.00 C
418
+ ATOM 417 C TYR A 52 52.502 -3.949 -4.305 1.00 0.00 C
419
+ ATOM 418 CB TYR A 52 51.942 -4.672 -1.977 1.00 0.00 C
420
+ ATOM 419 O TYR A 52 51.345 -3.824 -4.712 1.00 0.00 O
421
+ ATOM 420 CG TYR A 52 51.677 -5.900 -1.139 1.00 0.00 C
422
+ ATOM 421 CD1 TYR A 52 52.442 -7.052 -1.295 1.00 0.00 C
423
+ ATOM 422 CD2 TYR A 52 50.659 -5.909 -0.191 1.00 0.00 C
424
+ ATOM 423 CE1 TYR A 52 52.201 -8.186 -0.526 1.00 0.00 C
425
+ ATOM 424 CE2 TYR A 52 50.408 -7.038 0.584 1.00 0.00 C
426
+ ATOM 425 OH TYR A 52 50.939 -9.288 1.174 1.00 0.00 O
427
+ ATOM 426 CZ TYR A 52 51.183 -8.169 0.409 1.00 0.00 C
428
+ ATOM 427 N VAL A 53 53.583 -3.163 -4.779 1.00 0.00 N
429
+ ATOM 428 CA VAL A 53 53.285 -2.135 -5.771 1.00 0.00 C
430
+ ATOM 429 C VAL A 53 54.276 -2.231 -6.929 1.00 0.00 C
431
+ ATOM 430 CB VAL A 53 53.325 -0.720 -5.150 1.00 0.00 C
432
+ ATOM 431 O VAL A 53 55.369 -2.780 -6.775 1.00 0.00 O
433
+ ATOM 432 CG1 VAL A 53 52.270 -0.580 -4.054 1.00 0.00 C
434
+ ATOM 433 CG2 VAL A 53 54.717 -0.420 -4.599 1.00 0.00 C
435
+ ATOM 434 N ALA A 54 53.876 -1.801 -8.044 1.00 0.00 N
436
+ ATOM 435 CA ALA A 54 54.697 -1.717 -9.250 1.00 0.00 C
437
+ ATOM 436 C ALA A 54 54.550 -0.355 -9.922 1.00 0.00 C
438
+ ATOM 437 CB ALA A 54 54.323 -2.830 -10.225 1.00 0.00 C
439
+ ATOM 438 O ALA A 54 53.519 0.307 -9.775 1.00 0.00 O
440
+ ATOM 439 N PRO A 55 55.655 0.225 -10.594 1.00 0.00 N
441
+ ATOM 440 CA PRO A 55 55.516 1.468 -11.355 1.00 0.00 C
442
+ ATOM 441 C PRO A 55 54.462 1.370 -12.456 1.00 0.00 C
443
+ ATOM 442 CB PRO A 55 56.910 1.674 -11.952 1.00 0.00 C
444
+ ATOM 443 O PRO A 55 54.286 0.306 -13.056 1.00 0.00 O
445
+ ATOM 444 CG PRO A 55 57.800 0.766 -11.166 1.00 0.00 C
446
+ ATOM 445 CD PRO A 55 56.973 -0.370 -10.634 1.00 0.00 C
447
+ ATOM 446 N SER A 56 53.706 2.320 -12.638 1.00 0.00 N
448
+ ATOM 447 CA SER A 56 52.750 2.369 -13.740 1.00 0.00 C
449
+ ATOM 448 C SER A 56 53.315 3.142 -14.926 1.00 0.00 C
450
+ ATOM 449 CB SER A 56 51.438 3.005 -13.283 1.00 0.00 C
451
+ ATOM 450 O SER A 56 54.075 4.096 -14.748 1.00 0.00 O
452
+ ATOM 451 OG SER A 56 51.588 4.404 -13.116 1.00 0.00 O
453
+ ATOM 452 OXT SER A 56 52.694 2.382 -15.634 1.00 0.00 O
454
+ TER 453 SER A 56
455
+ END
1nlp/1nlp_protein_processed_fix.pdb ADDED
@@ -0,0 +1,877 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N THR A 1 53.762 8.263 -8.197 1.00 0.00 N
3
+ ATOM 2 CA THR A 1 52.494 7.515 -8.432 1.00 0.00 C
4
+ ATOM 3 C THR A 1 52.801 6.023 -8.567 1.00 0.00 C
5
+ ATOM 4 O THR A 1 53.232 5.559 -9.603 1.00 0.00 O
6
+ ATOM 5 CB THR A 1 51.833 8.019 -9.717 1.00 0.00 C
7
+ ATOM 6 OG1 THR A 1 52.063 9.414 -9.850 1.00 0.00 O
8
+ ATOM 7 CG2 THR A 1 50.329 7.751 -9.658 1.00 0.00 C
9
+ ATOM 8 HA THR A 1 51.893 7.655 -7.684 1.00 0.00 H
10
+ ATOM 9 HB THR A 1 52.212 7.555 -10.480 1.00 0.00 H
11
+ ATOM 10 HG1 THR A 1 52.784 9.617 -9.469 1.00 0.00 H
12
+ ATOM 11 HG21 THR A 1 49.911 8.071 -10.473 1.00 0.00 H
13
+ ATOM 12 HG22 THR A 1 50.173 6.798 -9.568 1.00 0.00 H
14
+ ATOM 13 HG23 THR A 1 49.947 8.214 -8.896 1.00 0.00 H
15
+ ATOM 14 N PHE A 2 52.584 5.268 -7.525 1.00 0.00 N
16
+ ATOM 15 CA PHE A 2 52.865 3.807 -7.593 1.00 0.00 C
17
+ ATOM 16 C PHE A 2 51.548 3.038 -7.738 1.00 0.00 C
18
+ ATOM 17 O PHE A 2 50.477 3.610 -7.707 1.00 0.00 O
19
+ ATOM 18 CB PHE A 2 53.572 3.366 -6.310 1.00 0.00 C
20
+ ATOM 19 CG PHE A 2 55.066 3.521 -6.475 1.00 0.00 C
21
+ ATOM 20 CD1 PHE A 2 55.581 4.586 -7.224 1.00 0.00 C
22
+ ATOM 21 CD2 PHE A 2 55.936 2.600 -5.879 1.00 0.00 C
23
+ ATOM 22 CE1 PHE A 2 56.966 4.729 -7.377 1.00 0.00 C
24
+ ATOM 23 CE2 PHE A 2 57.321 2.744 -6.032 1.00 0.00 C
25
+ ATOM 24 CZ PHE A 2 57.835 3.808 -6.781 1.00 0.00 C
26
+ ATOM 25 H PHE A 2 52.281 5.548 -6.770 1.00 0.00 H
27
+ ATOM 26 HA PHE A 2 53.433 3.622 -8.358 1.00 0.00 H
28
+ ATOM 27 HB2 PHE A 2 53.263 3.899 -5.560 1.00 0.00 H
29
+ ATOM 28 HB3 PHE A 2 53.354 2.442 -6.111 1.00 0.00 H
30
+ ATOM 29 HD1 PHE A 2 55.004 5.198 -7.620 1.00 0.00 H
31
+ ATOM 30 HD2 PHE A 2 55.594 1.892 -5.381 1.00 0.00 H
32
+ ATOM 31 HE1 PHE A 2 57.308 5.436 -7.875 1.00 0.00 H
33
+ ATOM 32 HE2 PHE A 2 57.899 2.132 -5.636 1.00 0.00 H
34
+ ATOM 33 HZ PHE A 2 58.754 3.903 -6.883 1.00 0.00 H
35
+ ATOM 34 N VAL A 3 51.623 1.744 -7.894 1.00 0.00 N
36
+ ATOM 35 CA VAL A 3 50.380 0.933 -8.040 1.00 0.00 C
37
+ ATOM 36 C VAL A 3 50.428 -0.242 -7.061 1.00 0.00 C
38
+ ATOM 37 O VAL A 3 51.427 -0.921 -6.942 1.00 0.00 O
39
+ ATOM 38 CB VAL A 3 50.284 0.401 -9.471 1.00 0.00 C
40
+ ATOM 39 CG1 VAL A 3 48.990 -0.399 -9.633 1.00 0.00 C
41
+ ATOM 40 CG2 VAL A 3 50.283 1.576 -10.451 1.00 0.00 C
42
+ ATOM 41 H VAL A 3 52.356 1.296 -7.922 1.00 0.00 H
43
+ ATOM 42 HA VAL A 3 49.606 1.485 -7.849 1.00 0.00 H
44
+ ATOM 43 HB VAL A 3 51.044 -0.174 -9.654 1.00 0.00 H
45
+ ATOM 44 HG11 VAL A 3 48.929 -0.736 -10.540 1.00 0.00 H
46
+ ATOM 45 HG12 VAL A 3 48.990 -1.143 -9.011 1.00 0.00 H
47
+ ATOM 46 HG13 VAL A 3 48.230 0.175 -9.450 1.00 0.00 H
48
+ ATOM 47 HG21 VAL A 3 50.222 1.240 -11.359 1.00 0.00 H
49
+ ATOM 48 HG22 VAL A 3 49.523 2.150 -10.267 1.00 0.00 H
50
+ ATOM 49 HG23 VAL A 3 51.103 2.084 -10.349 1.00 0.00 H
51
+ ATOM 50 N ALA A 4 49.361 -0.486 -6.354 1.00 0.00 N
52
+ ATOM 51 CA ALA A 4 49.360 -1.614 -5.380 1.00 0.00 C
53
+ ATOM 52 C ALA A 4 49.145 -2.939 -6.115 1.00 0.00 C
54
+ ATOM 53 O ALA A 4 48.026 -3.349 -6.352 1.00 0.00 O
55
+ ATOM 54 CB ALA A 4 48.237 -1.412 -4.362 1.00 0.00 C
56
+ ATOM 55 H ALA A 4 48.628 -0.039 -6.399 1.00 0.00 H
57
+ ATOM 56 HA ALA A 4 50.215 -1.637 -4.922 1.00 0.00 H
58
+ ATOM 57 HB1 ALA A 4 48.238 -2.147 -3.729 1.00 0.00 H
59
+ ATOM 58 HB2 ALA A 4 48.376 -0.577 -3.888 1.00 0.00 H
60
+ ATOM 59 HB3 ALA A 4 47.384 -1.383 -4.823 1.00 0.00 H
61
+ ATOM 60 N LEU A 5 50.211 -3.611 -6.466 1.00 0.00 N
62
+ ATOM 61 CA LEU A 5 50.086 -4.919 -7.173 1.00 0.00 C
63
+ ATOM 62 C LEU A 5 48.918 -5.708 -6.589 1.00 0.00 C
64
+ ATOM 63 O LEU A 5 48.270 -6.471 -7.277 1.00 0.00 O
65
+ ATOM 64 CB LEU A 5 51.379 -5.716 -6.991 1.00 0.00 C
66
+ ATOM 65 CG LEU A 5 52.517 -5.018 -7.738 1.00 0.00 C
67
+ ATOM 66 CD1 LEU A 5 53.842 -5.706 -7.409 1.00 0.00 C
68
+ ATOM 67 CD2 LEU A 5 52.262 -5.100 -9.244 1.00 0.00 C
69
+ ATOM 68 H LEU A 5 51.019 -3.355 -6.319 1.00 0.00 H
70
+ ATOM 69 HA LEU A 5 49.928 -4.763 -8.117 1.00 0.00 H
71
+ ATOM 70 HB2 LEU A 5 51.595 -5.790 -6.048 1.00 0.00 H
72
+ ATOM 71 HB3 LEU A 5 51.264 -6.619 -7.327 1.00 0.00 H
73
+ ATOM 72 HG LEU A 5 52.560 -4.088 -7.466 1.00 0.00 H
74
+ ATOM 73 HD11 LEU A 5 54.563 -5.263 -7.883 1.00 0.00 H
75
+ ATOM 74 HD12 LEU A 5 54.004 -5.656 -6.454 1.00 0.00 H
76
+ ATOM 75 HD13 LEU A 5 53.800 -6.636 -7.681 1.00 0.00 H
77
+ ATOM 76 HD21 LEU A 5 52.983 -4.658 -9.719 1.00 0.00 H
78
+ ATOM 77 HD22 LEU A 5 52.220 -6.030 -9.515 1.00 0.00 H
79
+ ATOM 78 HD23 LEU A 5 51.421 -4.664 -9.454 1.00 0.00 H
80
+ ATOM 79 N TYR A 6 48.643 -5.537 -5.326 1.00 0.00 N
81
+ ATOM 80 CA TYR A 6 47.516 -6.295 -4.715 1.00 0.00 C
82
+ ATOM 81 C TYR A 6 46.917 -5.513 -3.549 1.00 0.00 C
83
+ ATOM 82 O TYR A 6 47.519 -4.599 -3.024 1.00 0.00 O
84
+ ATOM 83 CB TYR A 6 48.047 -7.631 -4.206 1.00 0.00 C
85
+ ATOM 84 CG TYR A 6 49.001 -8.194 -5.226 1.00 0.00 C
86
+ ATOM 85 CD1 TYR A 6 48.498 -8.840 -6.360 1.00 0.00 C
87
+ ATOM 86 CD2 TYR A 6 50.385 -8.069 -5.046 1.00 0.00 C
88
+ ATOM 87 CE1 TYR A 6 49.376 -9.365 -7.312 1.00 0.00 C
89
+ ATOM 88 CE2 TYR A 6 51.260 -8.592 -5.999 1.00 0.00 C
90
+ ATOM 89 CZ TYR A 6 50.758 -9.241 -7.133 1.00 0.00 C
91
+ ATOM 90 OH TYR A 6 51.626 -9.756 -8.075 1.00 0.00 O
92
+ ATOM 91 H TYR A 6 49.066 -5.010 -4.794 1.00 0.00 H
93
+ ATOM 92 HA TYR A 6 46.825 -6.436 -5.381 1.00 0.00 H
94
+ ATOM 93 HB2 TYR A 6 48.497 -7.511 -3.355 1.00 0.00 H
95
+ ATOM 94 HB3 TYR A 6 47.314 -8.248 -4.055 1.00 0.00 H
96
+ ATOM 95 HD1 TYR A 6 47.579 -8.920 -6.480 1.00 0.00 H
97
+ ATOM 96 HD2 TYR A 6 50.720 -7.638 -4.293 1.00 0.00 H
98
+ ATOM 97 HE1 TYR A 6 49.042 -9.797 -8.065 1.00 0.00 H
99
+ ATOM 98 HE2 TYR A 6 52.179 -8.509 -5.880 1.00 0.00 H
100
+ ATOM 99 HH TYR A 6 52.411 -9.731 -7.776 1.00 0.00 H
101
+ ATOM 100 N ASP A 7 45.737 -5.880 -3.130 1.00 0.00 N
102
+ ATOM 101 CA ASP A 7 45.104 -5.171 -1.987 1.00 0.00 C
103
+ ATOM 102 C ASP A 7 45.934 -5.444 -0.737 1.00 0.00 C
104
+ ATOM 103 O ASP A 7 46.111 -6.578 -0.338 1.00 0.00 O
105
+ ATOM 104 CB ASP A 7 43.678 -5.690 -1.769 1.00 0.00 C
106
+ ATOM 105 CG ASP A 7 42.947 -5.805 -3.109 1.00 0.00 C
107
+ ATOM 106 OD1 ASP A 7 43.225 -6.743 -3.837 1.00 0.00 O
108
+ ATOM 107 OD2 ASP A 7 42.111 -4.959 -3.380 1.00 0.00 O
109
+ ATOM 108 H ASP A 7 45.272 -6.520 -3.468 1.00 0.00 H
110
+ ATOM 109 HA ASP A 7 45.066 -4.219 -2.172 1.00 0.00 H
111
+ ATOM 110 HB2 ASP A 7 43.705 -6.556 -1.332 1.00 0.00 H
112
+ ATOM 111 HB3 ASP A 7 43.195 -5.090 -1.180 1.00 0.00 H
113
+ ATOM 112 N TYR A 8 46.458 -4.426 -0.116 1.00 0.00 N
114
+ ATOM 113 CA TYR A 8 47.282 -4.666 1.095 1.00 0.00 C
115
+ ATOM 114 C TYR A 8 46.435 -4.478 2.352 1.00 0.00 C
116
+ ATOM 115 O TYR A 8 45.846 -3.437 2.567 1.00 0.00 O
117
+ ATOM 116 CB TYR A 8 48.468 -3.704 1.114 1.00 0.00 C
118
+ ATOM 117 CG TYR A 8 49.110 -3.701 2.470 1.00 0.00 C
119
+ ATOM 118 CD1 TYR A 8 49.569 -4.900 3.003 1.00 0.00 C
120
+ ATOM 119 CD2 TYR A 8 49.256 -2.510 3.184 1.00 0.00 C
121
+ ATOM 120 CE1 TYR A 8 50.177 -4.921 4.263 1.00 0.00 C
122
+ ATOM 121 CE2 TYR A 8 49.864 -2.522 4.444 1.00 0.00 C
123
+ ATOM 122 CZ TYR A 8 50.325 -3.730 4.985 1.00 0.00 C
124
+ ATOM 123 OH TYR A 8 50.925 -3.745 6.228 1.00 0.00 O
125
+ ATOM 124 H TYR A 8 46.369 -3.603 -0.348 1.00 0.00 H
126
+ ATOM 125 HA TYR A 8 47.614 -5.577 1.076 1.00 0.00 H
127
+ ATOM 126 HB2 TYR A 8 49.117 -3.966 0.442 1.00 0.00 H
128
+ ATOM 127 HB3 TYR A 8 48.171 -2.809 0.887 1.00 0.00 H
129
+ ATOM 128 HD1 TYR A 8 49.472 -5.690 2.521 1.00 0.00 H
130
+ ATOM 129 HD2 TYR A 8 48.950 -1.710 2.822 1.00 0.00 H
131
+ ATOM 130 HE1 TYR A 8 50.482 -5.724 4.620 1.00 0.00 H
132
+ ATOM 131 HE2 TYR A 8 49.962 -1.730 4.922 1.00 0.00 H
133
+ ATOM 132 HH TYR A 8 51.628 -3.286 6.206 1.00 0.00 H
134
+ ATOM 133 N GLU A 9 46.378 -5.481 3.184 1.00 0.00 N
135
+ ATOM 134 CA GLU A 9 45.578 -5.368 4.438 1.00 0.00 C
136
+ ATOM 135 C GLU A 9 46.498 -4.949 5.588 1.00 0.00 C
137
+ ATOM 136 O GLU A 9 47.125 -5.772 6.225 1.00 0.00 O
138
+ ATOM 137 CB GLU A 9 44.930 -6.717 4.763 1.00 0.00 C
139
+ ATOM 138 CG GLU A 9 45.910 -7.849 4.448 1.00 0.00 C
140
+ ATOM 139 CD GLU A 9 45.366 -9.165 5.008 1.00 0.00 C
141
+ ATOM 140 OE1 GLU A 9 44.472 -9.723 4.394 1.00 0.00 O
142
+ ATOM 141 OE2 GLU A 9 45.853 -9.591 6.042 1.00 0.00 O
143
+ ATOM 142 H GLU A 9 46.777 -6.235 3.071 1.00 0.00 H
144
+ ATOM 143 HA GLU A 9 44.882 -4.703 4.319 1.00 0.00 H
145
+ ATOM 144 HB2 GLU A 9 44.677 -6.747 5.699 1.00 0.00 H
146
+ ATOM 145 HB3 GLU A 9 44.117 -6.828 4.246 1.00 0.00 H
147
+ ATOM 146 HG2 GLU A 9 46.037 -7.922 3.489 1.00 0.00 H
148
+ ATOM 147 HG3 GLU A 9 46.778 -7.656 4.835 1.00 0.00 H
149
+ ATOM 148 N SER A 10 46.587 -3.673 5.854 1.00 0.00 N
150
+ ATOM 149 CA SER A 10 47.471 -3.196 6.956 1.00 0.00 C
151
+ ATOM 150 C SER A 10 46.974 -3.743 8.297 1.00 0.00 C
152
+ ATOM 151 O SER A 10 45.828 -4.122 8.439 1.00 0.00 O
153
+ ATOM 152 CB SER A 10 47.451 -1.667 6.994 1.00 0.00 C
154
+ ATOM 153 OG SER A 10 46.547 -1.231 8.001 1.00 0.00 O
155
+ ATOM 154 H SER A 10 46.163 -3.054 5.433 1.00 0.00 H
156
+ ATOM 155 HA SER A 10 48.375 -3.509 6.799 1.00 0.00 H
157
+ ATOM 156 HB2 SER A 10 48.341 -1.326 7.175 1.00 0.00 H
158
+ ATOM 157 HB3 SER A 10 47.183 -1.316 6.131 1.00 0.00 H
159
+ ATOM 158 HG SER A 10 46.283 -0.454 7.823 1.00 0.00 H
160
+ ATOM 159 N ARG A 11 47.831 -3.786 9.282 1.00 0.00 N
161
+ ATOM 160 CA ARG A 11 47.410 -4.308 10.614 1.00 0.00 C
162
+ ATOM 161 C ARG A 11 47.714 -3.270 11.700 1.00 0.00 C
163
+ ATOM 162 O ARG A 11 47.169 -3.319 12.785 1.00 0.00 O
164
+ ATOM 163 CB ARG A 11 48.173 -5.599 10.921 1.00 0.00 C
165
+ ATOM 164 CG ARG A 11 47.730 -6.698 9.952 1.00 0.00 C
166
+ ATOM 165 CD ARG A 11 48.961 -7.416 9.395 1.00 0.00 C
167
+ ATOM 166 NE ARG A 11 48.525 -8.542 8.521 1.00 0.00 N
168
+ ATOM 167 CZ ARG A 11 48.091 -9.654 9.051 1.00 0.00 C
169
+ ATOM 168 NH1 ARG A 11 48.041 -9.787 10.350 1.00 0.00 N
170
+ ATOM 169 NH2 ARG A 11 47.709 -10.635 8.280 1.00 0.00 N
171
+ ATOM 170 H ARG A 11 48.651 -3.530 9.231 1.00 0.00 H
172
+ ATOM 171 HA ARG A 11 46.457 -4.487 10.599 1.00 0.00 H
173
+ ATOM 172 HB2 ARG A 11 49.128 -5.449 10.840 1.00 0.00 H
174
+ ATOM 173 HB3 ARG A 11 48.006 -5.875 11.836 1.00 0.00 H
175
+ ATOM 174 HG2 ARG A 11 47.153 -7.331 10.408 1.00 0.00 H
176
+ ATOM 175 HG3 ARG A 11 47.212 -6.314 9.227 1.00 0.00 H
177
+ ATOM 176 HD2 ARG A 11 49.509 -6.795 8.890 1.00 0.00 H
178
+ ATOM 177 HD3 ARG A 11 49.509 -7.751 10.122 1.00 0.00 H
179
+ ATOM 178 HE ARG A 11 48.559 -8.459 7.666 1.00 0.00 H
180
+ ATOM 179 HH11 ARG A 11 48.294 -9.141 10.858 1.00 0.00 H
181
+ ATOM 180 HH12 ARG A 11 47.755 -10.520 10.696 1.00 0.00 H
182
+ ATOM 181 HH21 ARG A 11 47.743 -10.548 7.425 1.00 0.00 H
183
+ ATOM 182 HH22 ARG A 11 47.423 -11.368 8.627 1.00 0.00 H
184
+ ATOM 183 N THR A 12 48.579 -2.332 11.422 1.00 0.00 N
185
+ ATOM 184 CA THR A 12 48.910 -1.301 12.446 1.00 0.00 C
186
+ ATOM 185 C THR A 12 48.269 0.031 12.056 1.00 0.00 C
187
+ ATOM 186 O THR A 12 47.673 0.161 11.004 1.00 0.00 O
188
+ ATOM 187 CB THR A 12 50.429 -1.131 12.533 1.00 0.00 C
189
+ ATOM 188 OG1 THR A 12 50.729 0.122 13.132 1.00 0.00 O
190
+ ATOM 189 CG2 THR A 12 51.037 -1.187 11.131 1.00 0.00 C
191
+ ATOM 190 H THR A 12 48.992 -2.251 10.672 1.00 0.00 H
192
+ ATOM 191 HA THR A 12 48.568 -1.584 13.309 1.00 0.00 H
193
+ ATOM 192 HB THR A 12 50.803 -1.846 13.071 1.00 0.00 H
194
+ ATOM 193 HG1 THR A 12 51.562 0.217 13.182 1.00 0.00 H
195
+ ATOM 194 HG21 THR A 12 51.999 -1.079 11.191 1.00 0.00 H
196
+ ATOM 195 HG22 THR A 12 50.833 -2.043 10.724 1.00 0.00 H
197
+ ATOM 196 HG23 THR A 12 50.665 -0.474 10.588 1.00 0.00 H
198
+ ATOM 197 N GLU A 13 48.382 1.022 12.897 1.00 0.00 N
199
+ ATOM 198 CA GLU A 13 47.776 2.345 12.578 1.00 0.00 C
200
+ ATOM 199 C GLU A 13 48.782 3.204 11.808 1.00 0.00 C
201
+ ATOM 200 O GLU A 13 48.593 4.392 11.637 1.00 0.00 O
202
+ ATOM 201 CB GLU A 13 47.393 3.054 13.880 1.00 0.00 C
203
+ ATOM 202 CG GLU A 13 45.908 2.825 14.169 1.00 0.00 C
204
+ ATOM 203 CD GLU A 13 45.539 3.485 15.499 1.00 0.00 C
205
+ ATOM 204 OE1 GLU A 13 46.134 4.501 15.819 1.00 0.00 O
206
+ ATOM 205 OE2 GLU A 13 44.668 2.963 16.176 1.00 0.00 O
207
+ ATOM 206 H GLU A 13 48.792 0.980 13.652 1.00 0.00 H
208
+ ATOM 207 HA GLU A 13 46.985 2.213 12.032 1.00 0.00 H
209
+ ATOM 208 HB2 GLU A 13 47.931 2.717 14.613 1.00 0.00 H
210
+ ATOM 209 HB3 GLU A 13 47.576 4.004 13.808 1.00 0.00 H
211
+ ATOM 210 HG2 GLU A 13 45.368 3.195 13.453 1.00 0.00 H
212
+ ATOM 211 HG3 GLU A 13 45.718 1.874 14.205 1.00 0.00 H
213
+ ATOM 212 N THR A 14 49.850 2.617 11.340 1.00 0.00 N
214
+ ATOM 213 CA THR A 14 50.861 3.407 10.581 1.00 0.00 C
215
+ ATOM 214 C THR A 14 50.661 3.189 9.082 1.00 0.00 C
216
+ ATOM 215 O THR A 14 50.673 4.121 8.304 1.00 0.00 O
217
+ ATOM 216 CB THR A 14 52.270 2.952 10.967 1.00 0.00 C
218
+ ATOM 217 OG1 THR A 14 52.223 1.606 11.421 1.00 0.00 O
219
+ ATOM 218 CG2 THR A 14 52.819 3.848 12.076 1.00 0.00 C
220
+ ATOM 219 H THR A 14 50.032 1.782 11.433 1.00 0.00 H
221
+ ATOM 220 HA THR A 14 50.753 4.347 10.794 1.00 0.00 H
222
+ ATOM 221 HB THR A 14 52.851 3.014 10.192 1.00 0.00 H
223
+ ATOM 222 HG1 THR A 14 52.963 1.398 11.759 1.00 0.00 H
224
+ ATOM 223 HG21 THR A 14 53.712 3.555 12.317 1.00 0.00 H
225
+ ATOM 224 HG22 THR A 14 52.853 4.766 11.764 1.00 0.00 H
226
+ ATOM 225 HG23 THR A 14 52.241 3.793 12.853 1.00 0.00 H
227
+ ATOM 226 N ASP A 15 50.491 1.963 8.667 1.00 0.00 N
228
+ ATOM 227 CA ASP A 15 50.309 1.691 7.215 1.00 0.00 C
229
+ ATOM 228 C ASP A 15 48.821 1.618 6.869 1.00 0.00 C
230
+ ATOM 229 O ASP A 15 48.000 1.229 7.675 1.00 0.00 O
231
+ ATOM 230 CB ASP A 15 50.982 0.364 6.854 1.00 0.00 C
232
+ ATOM 231 CG ASP A 15 52.294 0.228 7.629 1.00 0.00 C
233
+ ATOM 232 OD1 ASP A 15 52.234 0.131 8.844 1.00 0.00 O
234
+ ATOM 233 OD2 ASP A 15 53.336 0.222 6.995 1.00 0.00 O
235
+ ATOM 234 H ASP A 15 50.474 1.270 9.175 1.00 0.00 H
236
+ ATOM 235 HA ASP A 15 50.714 2.412 6.709 1.00 0.00 H
237
+ ATOM 236 HB2 ASP A 15 50.392 -0.377 7.065 1.00 0.00 H
238
+ ATOM 237 HB3 ASP A 15 51.154 0.327 5.900 1.00 0.00 H
239
+ ATOM 238 N LEU A 16 48.475 1.984 5.663 1.00 0.00 N
240
+ ATOM 239 CA LEU A 16 47.048 1.934 5.242 1.00 0.00 C
241
+ ATOM 240 C LEU A 16 46.837 0.714 4.344 1.00 0.00 C
242
+ ATOM 241 O LEU A 16 47.768 0.192 3.764 1.00 0.00 O
243
+ ATOM 242 CB LEU A 16 46.697 3.199 4.453 1.00 0.00 C
244
+ ATOM 243 CG LEU A 16 46.382 4.344 5.417 1.00 0.00 C
245
+ ATOM 244 CD1 LEU A 16 46.436 5.673 4.661 1.00 0.00 C
246
+ ATOM 245 CD2 LEU A 16 44.981 4.151 5.997 1.00 0.00 C
247
+ ATOM 246 H LEU A 16 49.022 2.264 5.062 1.00 0.00 H
248
+ ATOM 247 HA LEU A 16 46.481 1.875 6.027 1.00 0.00 H
249
+ ATOM 248 HB2 LEU A 16 47.437 3.446 3.876 1.00 0.00 H
250
+ ATOM 249 HB3 LEU A 16 45.934 3.030 3.879 1.00 0.00 H
251
+ ATOM 250 HG LEU A 16 47.033 4.350 6.136 1.00 0.00 H
252
+ ATOM 251 HD11 LEU A 16 46.236 6.401 5.271 1.00 0.00 H
253
+ ATOM 252 HD12 LEU A 16 47.323 5.798 4.288 1.00 0.00 H
254
+ ATOM 253 HD13 LEU A 16 45.783 5.664 3.944 1.00 0.00 H
255
+ ATOM 254 HD21 LEU A 16 44.781 4.877 6.608 1.00 0.00 H
256
+ ATOM 255 HD22 LEU A 16 44.331 4.146 5.277 1.00 0.00 H
257
+ ATOM 256 HD23 LEU A 16 44.941 3.307 6.474 1.00 0.00 H
258
+ ATOM 257 N SER A 17 45.623 0.260 4.218 1.00 0.00 N
259
+ ATOM 258 CA SER A 17 45.359 -0.919 3.350 1.00 0.00 C
260
+ ATOM 259 C SER A 17 44.892 -0.434 1.978 1.00 0.00 C
261
+ ATOM 260 O SER A 17 44.056 0.441 1.875 1.00 0.00 O
262
+ ATOM 261 CB SER A 17 44.266 -1.781 3.980 1.00 0.00 C
263
+ ATOM 262 OG SER A 17 43.846 -1.186 5.201 1.00 0.00 O
264
+ ATOM 263 H SER A 17 44.931 0.592 4.606 1.00 0.00 H
265
+ ATOM 264 HA SER A 17 46.170 -1.443 3.256 1.00 0.00 H
266
+ ATOM 265 HB2 SER A 17 43.514 -1.864 3.373 1.00 0.00 H
267
+ ATOM 266 HB3 SER A 17 44.599 -2.677 4.142 1.00 0.00 H
268
+ ATOM 267 HG SER A 17 43.281 -0.586 5.041 1.00 0.00 H
269
+ ATOM 268 N PHE A 18 45.415 -0.991 0.920 1.00 0.00 N
270
+ ATOM 269 CA PHE A 18 44.974 -0.543 -0.430 1.00 0.00 C
271
+ ATOM 270 C PHE A 18 44.418 -1.729 -1.218 1.00 0.00 C
272
+ ATOM 271 O PHE A 18 44.331 -2.833 -0.719 1.00 0.00 O
273
+ ATOM 272 CB PHE A 18 46.138 0.086 -1.203 1.00 0.00 C
274
+ ATOM 273 CG PHE A 18 47.423 -0.675 -0.983 1.00 0.00 C
275
+ ATOM 274 CD1 PHE A 18 47.599 -1.924 -1.580 1.00 0.00 C
276
+ ATOM 275 CD2 PHE A 18 48.455 -0.110 -0.224 1.00 0.00 C
277
+ ATOM 276 CE1 PHE A 18 48.807 -2.613 -1.422 1.00 0.00 C
278
+ ATOM 277 CE2 PHE A 18 49.660 -0.802 -0.057 1.00 0.00 C
279
+ ATOM 278 CZ PHE A 18 49.837 -2.052 -0.659 1.00 0.00 C
280
+ ATOM 279 H PHE A 18 46.009 -1.612 0.929 1.00 0.00 H
281
+ ATOM 280 HA PHE A 18 44.280 0.125 -0.316 1.00 0.00 H
282
+ ATOM 281 HB2 PHE A 18 45.928 0.102 -2.150 1.00 0.00 H
283
+ ATOM 282 HB3 PHE A 18 46.254 1.007 -0.923 1.00 0.00 H
284
+ ATOM 283 HD1 PHE A 18 46.913 -2.299 -2.083 1.00 0.00 H
285
+ ATOM 284 HD2 PHE A 18 48.340 0.725 0.169 1.00 0.00 H
286
+ ATOM 285 HE1 PHE A 18 48.925 -3.443 -1.824 1.00 0.00 H
287
+ ATOM 286 HE2 PHE A 18 50.343 -0.431 0.454 1.00 0.00 H
288
+ ATOM 287 HZ PHE A 18 50.639 -2.510 -0.552 1.00 0.00 H
289
+ ATOM 288 N LYS A 19 44.030 -1.503 -2.445 1.00 0.00 N
290
+ ATOM 289 CA LYS A 19 43.468 -2.611 -3.267 1.00 0.00 C
291
+ ATOM 290 C LYS A 19 44.350 -2.843 -4.497 1.00 0.00 C
292
+ ATOM 291 O LYS A 19 45.256 -2.082 -4.777 1.00 0.00 O
293
+ ATOM 292 CB LYS A 19 42.053 -2.241 -3.714 1.00 0.00 C
294
+ ATOM 293 CG LYS A 19 41.074 -2.508 -2.570 1.00 0.00 C
295
+ ATOM 294 CD LYS A 19 39.691 -2.821 -3.142 1.00 0.00 C
296
+ ATOM 295 CE LYS A 19 38.645 -1.949 -2.449 1.00 0.00 C
297
+ ATOM 296 NZ LYS A 19 37.291 -2.284 -2.973 1.00 0.00 N
298
+ ATOM 297 H LYS A 19 44.071 -0.740 -2.839 1.00 0.00 H
299
+ ATOM 298 HA LYS A 19 43.441 -3.423 -2.738 1.00 0.00 H
300
+ ATOM 299 HB2 LYS A 19 42.018 -1.306 -3.972 1.00 0.00 H
301
+ ATOM 300 HB3 LYS A 19 41.803 -2.760 -4.495 1.00 0.00 H
302
+ ATOM 301 HG2 LYS A 19 41.387 -3.251 -2.031 1.00 0.00 H
303
+ ATOM 302 HG3 LYS A 19 41.025 -1.735 -1.986 1.00 0.00 H
304
+ ATOM 303 HD2 LYS A 19 39.681 -2.657 -4.098 1.00 0.00 H
305
+ ATOM 304 HD3 LYS A 19 39.481 -3.759 -3.013 1.00 0.00 H
306
+ ATOM 305 HE2 LYS A 19 38.675 -2.091 -1.490 1.00 0.00 H
307
+ ATOM 306 HE3 LYS A 19 38.839 -1.011 -2.603 1.00 0.00 H
308
+ ATOM 307 HZ1 LYS A 19 36.685 -2.157 -2.333 1.00 0.00 H
309
+ ATOM 308 HZ2 LYS A 19 37.103 -1.760 -3.667 1.00 0.00 H
310
+ ATOM 309 HZ3 LYS A 19 37.275 -3.135 -3.232 1.00 0.00 H
311
+ ATOM 310 N LYS A 20 44.092 -3.889 -5.235 1.00 0.00 N
312
+ ATOM 311 CA LYS A 20 44.913 -4.172 -6.445 1.00 0.00 C
313
+ ATOM 312 C LYS A 20 44.538 -3.189 -7.555 1.00 0.00 C
314
+ ATOM 313 O LYS A 20 43.389 -3.072 -7.932 1.00 0.00 O
315
+ ATOM 314 CB LYS A 20 44.647 -5.603 -6.917 1.00 0.00 C
316
+ ATOM 315 CG LYS A 20 45.452 -5.880 -8.188 1.00 0.00 C
317
+ ATOM 316 CD LYS A 20 44.523 -6.434 -9.270 1.00 0.00 C
318
+ ATOM 317 CE LYS A 20 45.237 -7.551 -10.032 1.00 0.00 C
319
+ ATOM 318 NZ LYS A 20 44.271 -8.231 -10.941 1.00 0.00 N
320
+ ATOM 319 H LYS A 20 43.463 -4.455 -5.080 1.00 0.00 H
321
+ ATOM 320 HA LYS A 20 45.854 -4.073 -6.230 1.00 0.00 H
322
+ ATOM 321 HB2 LYS A 20 44.894 -6.234 -6.223 1.00 0.00 H
323
+ ATOM 322 HB3 LYS A 20 43.700 -5.726 -7.089 1.00 0.00 H
324
+ ATOM 323 HG2 LYS A 20 45.875 -5.064 -8.498 1.00 0.00 H
325
+ ATOM 324 HG3 LYS A 20 46.161 -6.515 -8.001 1.00 0.00 H
326
+ ATOM 325 HD2 LYS A 20 43.708 -6.773 -8.868 1.00 0.00 H
327
+ ATOM 326 HD3 LYS A 20 44.264 -5.727 -9.881 1.00 0.00 H
328
+ ATOM 327 HE2 LYS A 20 45.975 -7.185 -10.544 1.00 0.00 H
329
+ ATOM 328 HE3 LYS A 20 45.614 -8.191 -9.408 1.00 0.00 H
330
+ ATOM 329 HZ1 LYS A 20 44.492 -9.090 -11.020 1.00 0.00 H
331
+ ATOM 330 HZ2 LYS A 20 43.450 -8.166 -10.604 1.00 0.00 H
332
+ ATOM 331 HZ3 LYS A 20 44.294 -7.844 -11.742 1.00 0.00 H
333
+ ATOM 332 N GLY A 21 45.499 -2.481 -8.081 1.00 0.00 N
334
+ ATOM 333 CA GLY A 21 45.196 -1.505 -9.165 1.00 0.00 C
335
+ ATOM 334 C GLY A 21 45.013 -0.113 -8.559 1.00 0.00 C
336
+ ATOM 335 O GLY A 21 44.936 0.875 -9.262 1.00 0.00 O
337
+ ATOM 336 H GLY A 21 46.326 -2.527 -7.850 1.00 0.00 H
338
+ ATOM 337 HA2 GLY A 21 45.916 -1.494 -9.814 1.00 0.00 H
339
+ ATOM 338 HA3 GLY A 21 44.392 -1.771 -9.638 1.00 0.00 H
340
+ ATOM 339 N GLU A 22 44.943 -0.025 -7.259 1.00 0.00 N
341
+ ATOM 340 CA GLU A 22 44.766 1.305 -6.612 1.00 0.00 C
342
+ ATOM 341 C GLU A 22 46.049 2.122 -6.772 1.00 0.00 C
343
+ ATOM 342 O GLU A 22 47.141 1.591 -6.749 1.00 0.00 O
344
+ ATOM 343 CB GLU A 22 44.465 1.114 -5.124 1.00 0.00 C
345
+ ATOM 344 CG GLU A 22 44.120 2.466 -4.496 1.00 0.00 C
346
+ ATOM 345 CD GLU A 22 43.175 2.253 -3.312 1.00 0.00 C
347
+ ATOM 346 OE1 GLU A 22 43.572 1.579 -2.376 1.00 0.00 O
348
+ ATOM 347 OE2 GLU A 22 42.070 2.768 -3.362 1.00 0.00 O
349
+ ATOM 348 H GLU A 22 44.992 -0.692 -6.718 1.00 0.00 H
350
+ ATOM 349 HA GLU A 22 44.028 1.774 -7.032 1.00 0.00 H
351
+ ATOM 350 HB2 GLU A 22 43.726 0.496 -5.010 1.00 0.00 H
352
+ ATOM 351 HB3 GLU A 22 45.232 0.725 -4.676 1.00 0.00 H
353
+ ATOM 352 HG2 GLU A 22 44.929 2.912 -4.200 1.00 0.00 H
354
+ ATOM 353 HG3 GLU A 22 43.703 3.043 -5.155 1.00 0.00 H
355
+ ATOM 354 N ARG A 23 45.927 3.411 -6.934 1.00 0.00 N
356
+ ATOM 355 CA ARG A 23 47.142 4.258 -7.094 1.00 0.00 C
357
+ ATOM 356 C ARG A 23 47.447 4.966 -5.773 1.00 0.00 C
358
+ ATOM 357 O ARG A 23 46.566 5.489 -5.120 1.00 0.00 O
359
+ ATOM 358 CB ARG A 23 46.898 5.300 -8.188 1.00 0.00 C
360
+ ATOM 359 CG ARG A 23 46.287 4.620 -9.415 1.00 0.00 C
361
+ ATOM 360 CD ARG A 23 46.852 5.256 -10.686 1.00 0.00 C
362
+ ATOM 361 NE ARG A 23 45.926 6.322 -11.161 1.00 0.00 N
363
+ ATOM 362 CZ ARG A 23 46.030 6.789 -12.376 1.00 0.00 C
364
+ ATOM 363 NH1 ARG A 23 46.947 6.326 -13.182 1.00 0.00 N
365
+ ATOM 364 NH2 ARG A 23 45.215 7.722 -12.785 1.00 0.00 N
366
+ ATOM 365 H ARG A 23 45.179 3.835 -6.958 1.00 0.00 H
367
+ ATOM 366 HA ARG A 23 47.895 3.700 -7.343 1.00 0.00 H
368
+ ATOM 367 HB2 ARG A 23 46.303 5.993 -7.861 1.00 0.00 H
369
+ ATOM 368 HB3 ARG A 23 47.733 5.732 -8.428 1.00 0.00 H
370
+ ATOM 369 HG2 ARG A 23 46.484 3.670 -9.402 1.00 0.00 H
371
+ ATOM 370 HG3 ARG A 23 45.321 4.710 -9.399 1.00 0.00 H
372
+ ATOM 371 HD2 ARG A 23 47.729 5.631 -10.509 1.00 0.00 H
373
+ ATOM 372 HD3 ARG A 23 46.965 4.582 -11.374 1.00 0.00 H
374
+ ATOM 373 HE ARG A 23 45.321 6.631 -10.633 1.00 0.00 H
375
+ ATOM 374 HH11 ARG A 23 47.485 5.711 -12.913 1.00 0.00 H
376
+ ATOM 375 HH12 ARG A 23 47.013 6.636 -13.982 1.00 0.00 H
377
+ ATOM 376 HH21 ARG A 23 44.611 8.028 -12.255 1.00 0.00 H
378
+ ATOM 377 HH22 ARG A 23 45.282 8.031 -13.585 1.00 0.00 H
379
+ ATOM 378 N LEU A 24 48.689 4.988 -5.375 1.00 0.00 N
380
+ ATOM 379 CA LEU A 24 49.049 5.663 -4.096 1.00 0.00 C
381
+ ATOM 380 C LEU A 24 50.279 6.545 -4.314 1.00 0.00 C
382
+ ATOM 381 O LEU A 24 51.259 6.127 -4.899 1.00 0.00 O
383
+ ATOM 382 CB LEU A 24 49.361 4.609 -3.032 1.00 0.00 C
384
+ ATOM 383 CG LEU A 24 48.121 3.748 -2.786 1.00 0.00 C
385
+ ATOM 384 CD1 LEU A 24 48.348 2.348 -3.359 1.00 0.00 C
386
+ ATOM 385 CD2 LEU A 24 47.863 3.645 -1.281 1.00 0.00 C
387
+ ATOM 386 H LEU A 24 49.347 4.634 -5.800 1.00 0.00 H
388
+ ATOM 387 HA LEU A 24 48.305 6.211 -3.800 1.00 0.00 H
389
+ ATOM 388 HB2 LEU A 24 50.101 4.052 -3.322 1.00 0.00 H
390
+ ATOM 389 HB3 LEU A 24 49.636 5.040 -2.208 1.00 0.00 H
391
+ ATOM 390 HG LEU A 24 47.355 4.155 -3.220 1.00 0.00 H
392
+ ATOM 391 HD11 LEU A 24 47.561 1.803 -3.203 1.00 0.00 H
393
+ ATOM 392 HD12 LEU A 24 48.513 2.411 -4.313 1.00 0.00 H
394
+ ATOM 393 HD13 LEU A 24 49.114 1.941 -2.925 1.00 0.00 H
395
+ ATOM 394 HD21 LEU A 24 47.077 3.099 -1.124 1.00 0.00 H
396
+ ATOM 395 HD22 LEU A 24 48.630 3.239 -0.848 1.00 0.00 H
397
+ ATOM 396 HD23 LEU A 24 47.719 4.532 -0.916 1.00 0.00 H
398
+ ATOM 397 N GLN A 25 50.238 7.762 -3.848 1.00 0.00 N
399
+ ATOM 398 CA GLN A 25 51.406 8.668 -4.028 1.00 0.00 C
400
+ ATOM 399 C GLN A 25 52.521 8.256 -3.065 1.00 0.00 C
401
+ ATOM 400 O GLN A 25 52.360 8.294 -1.861 1.00 0.00 O
402
+ ATOM 401 CB GLN A 25 50.983 10.109 -3.735 1.00 0.00 C
403
+ ATOM 402 CG GLN A 25 51.575 11.040 -4.794 1.00 0.00 C
404
+ ATOM 403 CD GLN A 25 51.445 12.491 -4.327 1.00 0.00 C
405
+ ATOM 404 OE1 GLN A 25 52.238 13.334 -4.696 1.00 0.00 O
406
+ ATOM 405 NE2 GLN A 25 50.471 12.819 -3.523 1.00 0.00 N
407
+ ATOM 406 H GLN A 25 49.570 8.105 -3.428 1.00 0.00 H
408
+ ATOM 407 HA GLN A 25 51.728 8.606 -4.941 1.00 0.00 H
409
+ ATOM 408 HB2 GLN A 25 50.015 10.178 -3.734 1.00 0.00 H
410
+ ATOM 409 HB3 GLN A 25 51.287 10.372 -2.852 1.00 0.00 H
411
+ ATOM 410 HG2 GLN A 25 52.508 10.821 -4.946 1.00 0.00 H
412
+ ATOM 411 HG3 GLN A 25 51.114 10.919 -5.639 1.00 0.00 H
413
+ ATOM 412 HE21 GLN A 25 49.910 12.222 -3.262 1.00 0.00 H
414
+ ATOM 413 HE22 GLN A 25 50.390 13.632 -3.254 1.00 0.00 H
415
+ ATOM 414 N ILE A 26 53.650 7.861 -3.584 1.00 0.00 N
416
+ ATOM 415 CA ILE A 26 54.772 7.444 -2.697 1.00 0.00 C
417
+ ATOM 416 C ILE A 26 55.384 8.676 -2.026 1.00 0.00 C
418
+ ATOM 417 O ILE A 26 55.535 9.717 -2.635 1.00 0.00 O
419
+ ATOM 418 CB ILE A 26 55.842 6.733 -3.528 1.00 0.00 C
420
+ ATOM 419 CG1 ILE A 26 55.300 5.385 -4.010 1.00 0.00 C
421
+ ATOM 420 CG2 ILE A 26 57.087 6.502 -2.669 1.00 0.00 C
422
+ ATOM 421 CD1 ILE A 26 54.862 4.549 -2.805 1.00 0.00 C
423
+ ATOM 422 H ILE A 26 53.814 7.817 -4.427 1.00 0.00 H
424
+ ATOM 423 HA ILE A 26 54.435 6.841 -2.016 1.00 0.00 H
425
+ ATOM 424 HB ILE A 26 56.074 7.282 -4.293 1.00 0.00 H
426
+ ATOM 425 HG12 ILE A 26 54.550 5.523 -4.610 1.00 0.00 H
427
+ ATOM 426 HG13 ILE A 26 55.982 4.913 -4.513 1.00 0.00 H
428
+ ATOM 427 HG21 ILE A 26 57.765 6.051 -3.196 1.00 0.00 H
429
+ ATOM 428 HG22 ILE A 26 57.431 7.355 -2.362 1.00 0.00 H
430
+ ATOM 429 HG23 ILE A 26 56.855 5.953 -1.904 1.00 0.00 H
431
+ ATOM 430 HD11 ILE A 26 54.519 3.695 -3.111 1.00 0.00 H
432
+ ATOM 431 HD12 ILE A 26 55.622 4.401 -2.220 1.00 0.00 H
433
+ ATOM 432 HD13 ILE A 26 54.168 5.021 -2.319 1.00 0.00 H
434
+ ATOM 433 N VAL A 27 55.740 8.565 -0.775 1.00 0.00 N
435
+ ATOM 434 CA VAL A 27 56.345 9.727 -0.064 1.00 0.00 C
436
+ ATOM 435 C VAL A 27 57.801 9.411 0.275 1.00 0.00 C
437
+ ATOM 436 O VAL A 27 58.718 9.910 -0.347 1.00 0.00 O
438
+ ATOM 437 CB VAL A 27 55.569 9.999 1.227 1.00 0.00 C
439
+ ATOM 438 CG1 VAL A 27 56.083 11.289 1.869 1.00 0.00 C
440
+ ATOM 439 CG2 VAL A 27 54.081 10.150 0.904 1.00 0.00 C
441
+ ATOM 440 H VAL A 27 55.654 7.852 -0.302 1.00 0.00 H
442
+ ATOM 441 HA VAL A 27 56.306 10.511 -0.634 1.00 0.00 H
443
+ ATOM 442 HB VAL A 27 55.694 9.259 1.842 1.00 0.00 H
444
+ ATOM 443 HG11 VAL A 27 55.591 11.462 2.687 1.00 0.00 H
445
+ ATOM 444 HG12 VAL A 27 57.027 11.195 2.073 1.00 0.00 H
446
+ ATOM 445 HG13 VAL A 27 55.957 12.029 1.255 1.00 0.00 H
447
+ ATOM 446 HG21 VAL A 27 53.588 10.322 1.721 1.00 0.00 H
448
+ ATOM 447 HG22 VAL A 27 53.957 10.890 0.290 1.00 0.00 H
449
+ ATOM 448 HG23 VAL A 27 53.754 9.333 0.496 1.00 0.00 H
450
+ ATOM 449 N ASN A 28 58.019 8.583 1.256 1.00 0.00 N
451
+ ATOM 450 CA ASN A 28 59.412 8.226 1.639 1.00 0.00 C
452
+ ATOM 451 C ASN A 28 59.655 6.750 1.323 1.00 0.00 C
453
+ ATOM 452 O ASN A 28 59.035 5.874 1.894 1.00 0.00 O
454
+ ATOM 453 CB ASN A 28 59.609 8.467 3.137 1.00 0.00 C
455
+ ATOM 454 CG ASN A 28 60.915 9.230 3.364 1.00 0.00 C
456
+ ATOM 455 OD1 ASN A 28 61.792 9.219 2.523 1.00 0.00 O
457
+ ATOM 456 ND2 ASN A 28 61.083 9.896 4.473 1.00 0.00 N
458
+ ATOM 457 H ASN A 28 57.404 8.206 1.724 1.00 0.00 H
459
+ ATOM 458 HA ASN A 28 60.038 8.775 1.141 1.00 0.00 H
460
+ ATOM 459 HB2 ASN A 28 58.862 8.972 3.494 1.00 0.00 H
461
+ ATOM 460 HB3 ASN A 28 59.631 7.621 3.610 1.00 0.00 H
462
+ ATOM 461 HD21 ASN A 28 61.814 10.327 4.609 1.00 0.00 H
463
+ ATOM 462 HD22 ASN A 28 60.462 9.904 5.068 1.00 0.00 H
464
+ ATOM 463 N ASN A 29 60.548 6.468 0.414 1.00 0.00 N
465
+ ATOM 464 CA ASN A 29 60.826 5.049 0.059 1.00 0.00 C
466
+ ATOM 465 C ASN A 29 62.330 4.782 0.143 1.00 0.00 C
467
+ ATOM 466 O ASN A 29 62.910 4.165 -0.729 1.00 0.00 O
468
+ ATOM 467 CB ASN A 29 60.338 4.775 -1.365 1.00 0.00 C
469
+ ATOM 468 CG ASN A 29 60.980 5.778 -2.325 1.00 0.00 C
470
+ ATOM 469 OD1 ASN A 29 61.932 6.448 -1.975 1.00 0.00 O
471
+ ATOM 470 ND2 ASN A 29 60.497 5.912 -3.530 1.00 0.00 N
472
+ ATOM 471 H ASN A 29 61.010 7.051 -0.017 1.00 0.00 H
473
+ ATOM 472 HA ASN A 29 60.361 4.466 0.679 1.00 0.00 H
474
+ ATOM 473 HB2 ASN A 29 60.567 3.870 -1.627 1.00 0.00 H
475
+ ATOM 474 HB3 ASN A 29 59.371 4.847 -1.406 1.00 0.00 H
476
+ ATOM 475 HD21 ASN A 29 60.852 6.474 -4.076 1.00 0.00 H
477
+ ATOM 476 HD22 ASN A 29 59.824 5.438 -3.778 1.00 0.00 H
478
+ ATOM 477 N THR A 30 62.966 5.240 1.185 1.00 0.00 N
479
+ ATOM 478 CA THR A 30 64.432 5.010 1.323 1.00 0.00 C
480
+ ATOM 479 C THR A 30 64.736 4.499 2.732 1.00 0.00 C
481
+ ATOM 480 O THR A 30 65.874 4.464 3.158 1.00 0.00 O
482
+ ATOM 481 CB THR A 30 65.179 6.324 1.084 1.00 0.00 C
483
+ ATOM 482 OG1 THR A 30 66.579 6.077 1.086 1.00 0.00 O
484
+ ATOM 483 CG2 THR A 30 64.832 7.319 2.193 1.00 0.00 C
485
+ ATOM 484 H THR A 30 62.602 5.681 1.827 1.00 0.00 H
486
+ ATOM 485 HA THR A 30 64.720 4.352 0.671 1.00 0.00 H
487
+ ATOM 486 HB THR A 30 64.917 6.695 0.227 1.00 0.00 H
488
+ ATOM 487 HG1 THR A 30 66.731 5.325 1.428 1.00 0.00 H
489
+ ATOM 488 HG21 THR A 30 65.306 8.152 2.041 1.00 0.00 H
490
+ ATOM 489 HG22 THR A 30 63.877 7.486 2.191 1.00 0.00 H
491
+ ATOM 490 HG23 THR A 30 65.093 6.951 3.052 1.00 0.00 H
492
+ ATOM 491 N GLU A 31 63.729 4.101 3.460 1.00 0.00 N
493
+ ATOM 492 CA GLU A 31 63.961 3.593 4.841 1.00 0.00 C
494
+ ATOM 493 C GLU A 31 64.193 2.083 4.796 1.00 0.00 C
495
+ ATOM 494 O GLU A 31 65.171 1.577 5.311 1.00 0.00 O
496
+ ATOM 495 CB GLU A 31 62.738 3.894 5.708 1.00 0.00 C
497
+ ATOM 496 CG GLU A 31 63.082 3.653 7.179 1.00 0.00 C
498
+ ATOM 497 CD GLU A 31 63.794 4.882 7.746 1.00 0.00 C
499
+ ATOM 498 OE1 GLU A 31 63.109 5.825 8.107 1.00 0.00 O
500
+ ATOM 499 OE2 GLU A 31 65.012 4.860 7.809 1.00 0.00 O
501
+ ATOM 500 H GLU A 31 62.908 4.105 3.205 1.00 0.00 H
502
+ ATOM 501 HA GLU A 31 64.741 4.030 5.219 1.00 0.00 H
503
+ ATOM 502 HB2 GLU A 31 62.456 4.813 5.578 1.00 0.00 H
504
+ ATOM 503 HB3 GLU A 31 61.995 3.329 5.443 1.00 0.00 H
505
+ ATOM 504 HG2 GLU A 31 62.274 3.474 7.685 1.00 0.00 H
506
+ ATOM 505 HG3 GLU A 31 63.649 2.871 7.264 1.00 0.00 H
507
+ ATOM 506 N GLY A 32 63.300 1.361 4.183 1.00 0.00 N
508
+ ATOM 507 CA GLY A 32 63.462 -0.118 4.101 1.00 0.00 C
509
+ ATOM 508 C GLY A 32 62.407 -0.697 3.157 1.00 0.00 C
510
+ ATOM 509 O GLY A 32 62.196 -0.203 2.067 1.00 0.00 O
511
+ ATOM 510 H GLY A 32 62.594 1.673 3.804 1.00 0.00 H
512
+ ATOM 511 HA2 GLY A 32 64.351 -0.338 3.782 1.00 0.00 H
513
+ ATOM 512 HA3 GLY A 32 63.372 -0.512 4.983 1.00 0.00 H
514
+ ATOM 513 N ASP A 33 61.743 -1.742 3.567 1.00 0.00 N
515
+ ATOM 514 CA ASP A 33 60.702 -2.354 2.694 1.00 0.00 C
516
+ ATOM 515 C ASP A 33 59.348 -1.706 2.981 1.00 0.00 C
517
+ ATOM 516 O ASP A 33 58.312 -2.225 2.615 1.00 0.00 O
518
+ ATOM 517 CB ASP A 33 60.616 -3.854 2.982 1.00 0.00 C
519
+ ATOM 518 CG ASP A 33 61.945 -4.521 2.622 1.00 0.00 C
520
+ ATOM 519 OD1 ASP A 33 62.913 -4.285 3.326 1.00 0.00 O
521
+ ATOM 520 OD2 ASP A 33 61.971 -5.256 1.649 1.00 0.00 O
522
+ ATOM 521 H ASP A 33 61.855 -2.127 4.328 1.00 0.00 H
523
+ ATOM 522 HA ASP A 33 60.938 -2.213 1.764 1.00 0.00 H
524
+ ATOM 523 HB2 ASP A 33 60.412 -4.002 3.919 1.00 0.00 H
525
+ ATOM 524 HB3 ASP A 33 59.895 -4.251 2.469 1.00 0.00 H
526
+ ATOM 525 N TRP A 34 59.343 -0.579 3.637 1.00 0.00 N
527
+ ATOM 526 CA TRP A 34 58.050 0.092 3.946 1.00 0.00 C
528
+ ATOM 527 C TRP A 34 58.154 1.585 3.628 1.00 0.00 C
529
+ ATOM 528 O TRP A 34 58.980 2.292 4.170 1.00 0.00 O
530
+ ATOM 529 CB TRP A 34 57.721 -0.104 5.427 1.00 0.00 C
531
+ ATOM 530 CG TRP A 34 57.255 -1.509 5.642 1.00 0.00 C
532
+ ATOM 531 CD1 TRP A 34 58.039 -2.536 6.046 1.00 0.00 C
533
+ ATOM 532 CD2 TRP A 34 55.918 -2.059 5.466 1.00 0.00 C
534
+ ATOM 533 NE1 TRP A 34 57.266 -3.681 6.132 1.00 0.00 N
535
+ ATOM 534 CE2 TRP A 34 55.952 -3.438 5.784 1.00 0.00 C
536
+ ATOM 535 CE3 TRP A 34 54.691 -1.501 5.066 1.00 0.00 C
537
+ ATOM 536 CZ2 TRP A 34 54.807 -4.234 5.707 1.00 0.00 C
538
+ ATOM 537 CZ3 TRP A 34 53.538 -2.299 4.988 1.00 0.00 C
539
+ ATOM 538 CH2 TRP A 34 53.597 -3.662 5.307 1.00 0.00 C
540
+ ATOM 539 H TRP A 34 60.045 -0.171 3.919 1.00 0.00 H
541
+ ATOM 540 HA TRP A 34 57.345 -0.296 3.405 1.00 0.00 H
542
+ ATOM 541 HB2 TRP A 34 58.504 0.076 5.971 1.00 0.00 H
543
+ ATOM 542 HB3 TRP A 34 57.034 0.523 5.703 1.00 0.00 H
544
+ ATOM 543 HD1 TRP A 34 58.948 -2.481 6.235 1.00 0.00 H
545
+ ATOM 544 HE1 TRP A 34 57.567 -4.450 6.373 1.00 0.00 H
546
+ ATOM 545 HE3 TRP A 34 54.643 -0.597 4.852 1.00 0.00 H
547
+ ATOM 546 HZ2 TRP A 34 54.850 -5.138 5.920 1.00 0.00 H
548
+ ATOM 547 HZ3 TRP A 34 52.731 -1.921 4.723 1.00 0.00 H
549
+ ATOM 548 HH2 TRP A 34 52.831 -4.186 5.252 1.00 0.00 H
550
+ ATOM 549 N TRP A 35 57.321 2.065 2.746 1.00 0.00 N
551
+ ATOM 550 CA TRP A 35 57.362 3.509 2.377 1.00 0.00 C
552
+ ATOM 551 C TRP A 35 56.066 4.183 2.825 1.00 0.00 C
553
+ ATOM 552 O TRP A 35 55.050 3.540 2.993 1.00 0.00 O
554
+ ATOM 553 CB TRP A 35 57.491 3.633 0.860 1.00 0.00 C
555
+ ATOM 554 CG TRP A 35 58.498 2.652 0.359 1.00 0.00 C
556
+ ATOM 555 CD1 TRP A 35 59.581 2.216 1.045 1.00 0.00 C
557
+ ATOM 556 CD2 TRP A 35 58.531 1.981 -0.926 1.00 0.00 C
558
+ ATOM 557 NE1 TRP A 35 60.280 1.323 0.251 1.00 0.00 N
559
+ ATOM 558 CE2 TRP A 35 59.668 1.143 -0.974 1.00 0.00 C
560
+ ATOM 559 CE3 TRP A 35 57.687 2.022 -2.044 1.00 0.00 C
561
+ ATOM 560 CZ2 TRP A 35 59.959 0.371 -2.099 1.00 0.00 C
562
+ ATOM 561 CZ3 TRP A 35 57.972 1.247 -3.179 1.00 0.00 C
563
+ ATOM 562 CH2 TRP A 35 59.107 0.422 -3.207 1.00 0.00 C
564
+ ATOM 563 H TRP A 35 56.721 1.602 2.338 1.00 0.00 H
565
+ ATOM 564 HA TRP A 35 58.118 3.935 2.809 1.00 0.00 H
566
+ ATOM 565 HB2 TRP A 35 56.632 3.471 0.439 1.00 0.00 H
567
+ ATOM 566 HB3 TRP A 35 57.758 4.534 0.622 1.00 0.00 H
568
+ ATOM 567 HD1 TRP A 35 59.816 2.474 1.907 1.00 0.00 H
569
+ ATOM 568 HE1 TRP A 35 61.006 0.929 0.491 1.00 0.00 H
570
+ ATOM 569 HE3 TRP A 35 56.933 2.566 -2.034 1.00 0.00 H
571
+ ATOM 570 HZ2 TRP A 35 60.713 -0.173 -2.112 1.00 0.00 H
572
+ ATOM 571 HZ3 TRP A 35 57.406 1.280 -3.916 1.00 0.00 H
573
+ ATOM 572 HH2 TRP A 35 59.292 -0.090 -3.961 1.00 0.00 H
574
+ ATOM 573 N LEU A 36 56.086 5.476 3.010 1.00 0.00 N
575
+ ATOM 574 CA LEU A 36 54.843 6.181 3.435 1.00 0.00 C
576
+ ATOM 575 C LEU A 36 54.080 6.645 2.194 1.00 0.00 C
577
+ ATOM 576 O LEU A 36 54.521 7.516 1.473 1.00 0.00 O
578
+ ATOM 577 CB LEU A 36 55.198 7.382 4.316 1.00 0.00 C
579
+ ATOM 578 CG LEU A 36 53.913 8.014 4.854 1.00 0.00 C
580
+ ATOM 579 CD1 LEU A 36 53.265 7.070 5.869 1.00 0.00 C
581
+ ATOM 580 CD2 LEU A 36 54.247 9.341 5.538 1.00 0.00 C
582
+ ATOM 581 H LEU A 36 56.776 5.978 2.905 1.00 0.00 H
583
+ ATOM 582 HA LEU A 36 54.285 5.576 3.948 1.00 0.00 H
584
+ ATOM 583 HB2 LEU A 36 55.764 7.100 5.051 1.00 0.00 H
585
+ ATOM 584 HB3 LEU A 36 55.701 8.034 3.804 1.00 0.00 H
586
+ ATOM 585 HG LEU A 36 53.299 8.171 4.120 1.00 0.00 H
587
+ ATOM 586 HD11 LEU A 36 52.450 7.471 6.210 1.00 0.00 H
588
+ ATOM 587 HD12 LEU A 36 53.054 6.227 5.438 1.00 0.00 H
589
+ ATOM 588 HD13 LEU A 36 53.879 6.913 6.603 1.00 0.00 H
590
+ ATOM 589 HD21 LEU A 36 53.433 9.743 5.880 1.00 0.00 H
591
+ ATOM 590 HD22 LEU A 36 54.861 9.182 6.272 1.00 0.00 H
592
+ ATOM 591 HD23 LEU A 36 54.659 9.941 4.897 1.00 0.00 H
593
+ ATOM 592 N ALA A 37 52.941 6.062 1.928 1.00 0.00 N
594
+ ATOM 593 CA ALA A 37 52.165 6.467 0.721 1.00 0.00 C
595
+ ATOM 594 C ALA A 37 51.026 7.407 1.121 1.00 0.00 C
596
+ ATOM 595 O ALA A 37 50.739 7.596 2.286 1.00 0.00 O
597
+ ATOM 596 CB ALA A 37 51.581 5.223 0.050 1.00 0.00 C
598
+ ATOM 597 H ALA A 37 52.583 5.441 2.404 1.00 0.00 H
599
+ ATOM 598 HA ALA A 37 52.756 6.926 0.104 1.00 0.00 H
600
+ ATOM 599 HB1 ALA A 37 51.076 5.486 -0.735 1.00 0.00 H
601
+ ATOM 600 HB2 ALA A 37 52.301 4.629 -0.213 1.00 0.00 H
602
+ ATOM 601 HB3 ALA A 37 50.995 4.764 0.672 1.00 0.00 H
603
+ ATOM 602 N HIS A 38 50.373 7.995 0.155 1.00 0.00 N
604
+ ATOM 603 CA HIS A 38 49.249 8.922 0.462 1.00 0.00 C
605
+ ATOM 604 C HIS A 38 48.090 8.640 -0.499 1.00 0.00 C
606
+ ATOM 605 O HIS A 38 48.179 8.894 -1.684 1.00 0.00 O
607
+ ATOM 606 CB HIS A 38 49.722 10.370 0.292 1.00 0.00 C
608
+ ATOM 607 CG HIS A 38 48.533 11.291 0.244 1.00 0.00 C
609
+ ATOM 608 ND1 HIS A 38 47.807 11.623 1.377 1.00 0.00 N
610
+ ATOM 609 CD2 HIS A 38 47.930 11.956 -0.795 1.00 0.00 C
611
+ ATOM 610 CE1 HIS A 38 46.819 12.453 0.996 1.00 0.00 C
612
+ ATOM 611 NE2 HIS A 38 46.848 12.689 -0.318 1.00 0.00 N
613
+ ATOM 612 H HIS A 38 50.541 7.891 -0.682 1.00 0.00 H
614
+ ATOM 613 HA HIS A 38 48.952 8.788 1.376 1.00 0.00 H
615
+ ATOM 614 HB2 HIS A 38 50.304 10.618 1.027 1.00 0.00 H
616
+ ATOM 615 HB3 HIS A 38 50.242 10.456 -0.523 1.00 0.00 H
617
+ ATOM 616 HD1 HIS A 38 47.960 11.349 2.178 1.00 0.00 H
618
+ ATOM 617 HD2 HIS A 38 48.203 11.922 -1.683 1.00 0.00 H
619
+ ATOM 618 HE1 HIS A 38 46.192 12.818 1.577 1.00 0.00 H
620
+ ATOM 619 HE2 HIS A 38 46.313 13.187 -0.772 1.00 0.00 H
621
+ ATOM 620 N SER A 39 47.005 8.116 0.001 1.00 0.00 N
622
+ ATOM 621 CA SER A 39 45.845 7.818 -0.885 1.00 0.00 C
623
+ ATOM 622 C SER A 39 45.258 9.126 -1.419 1.00 0.00 C
624
+ ATOM 623 O SER A 39 44.938 10.026 -0.668 1.00 0.00 O
625
+ ATOM 624 CB SER A 39 44.776 7.067 -0.091 1.00 0.00 C
626
+ ATOM 625 OG SER A 39 45.303 5.819 0.341 1.00 0.00 O
627
+ ATOM 626 H SER A 39 46.893 7.918 0.830 1.00 0.00 H
628
+ ATOM 627 HA SER A 39 46.141 7.270 -1.629 1.00 0.00 H
629
+ ATOM 628 HB2 SER A 39 44.496 7.594 0.674 1.00 0.00 H
630
+ ATOM 629 HB3 SER A 39 43.990 6.925 -0.641 1.00 0.00 H
631
+ ATOM 630 HG SER A 39 44.718 5.404 0.779 1.00 0.00 H
632
+ ATOM 631 N LEU A 40 45.111 9.238 -2.711 1.00 0.00 N
633
+ ATOM 632 CA LEU A 40 44.543 10.488 -3.291 1.00 0.00 C
634
+ ATOM 633 C LEU A 40 43.021 10.359 -3.386 1.00 0.00 C
635
+ ATOM 634 O LEU A 40 42.323 11.317 -3.653 1.00 0.00 O
636
+ ATOM 635 CB LEU A 40 45.123 10.711 -4.690 1.00 0.00 C
637
+ ATOM 636 CG LEU A 40 46.646 10.820 -4.600 1.00 0.00 C
638
+ ATOM 637 CD1 LEU A 40 47.259 10.561 -5.978 1.00 0.00 C
639
+ ATOM 638 CD2 LEU A 40 47.029 12.224 -4.128 1.00 0.00 C
640
+ ATOM 639 H LEU A 40 45.321 8.631 -3.283 1.00 0.00 H
641
+ ATOM 640 HA LEU A 40 44.770 11.241 -2.723 1.00 0.00 H
642
+ ATOM 641 HB2 LEU A 40 44.876 9.977 -5.274 1.00 0.00 H
643
+ ATOM 642 HB3 LEU A 40 44.754 11.519 -5.079 1.00 0.00 H
644
+ ATOM 643 HG LEU A 40 46.980 10.163 -3.969 1.00 0.00 H
645
+ ATOM 644 HD11 LEU A 40 48.225 10.630 -5.921 1.00 0.00 H
646
+ ATOM 645 HD12 LEU A 40 47.016 9.671 -6.278 1.00 0.00 H
647
+ ATOM 646 HD13 LEU A 40 46.925 11.217 -6.609 1.00 0.00 H
648
+ ATOM 647 HD21 LEU A 40 47.995 12.294 -4.071 1.00 0.00 H
649
+ ATOM 648 HD22 LEU A 40 46.695 12.880 -4.759 1.00 0.00 H
650
+ ATOM 649 HD23 LEU A 40 46.641 12.389 -3.255 1.00 0.00 H
651
+ ATOM 650 N THR A 41 42.502 9.182 -3.168 1.00 0.00 N
652
+ ATOM 651 CA THR A 41 41.026 8.992 -3.245 1.00 0.00 C
653
+ ATOM 652 C THR A 41 40.349 9.824 -2.154 1.00 0.00 C
654
+ ATOM 653 O THR A 41 39.543 10.690 -2.430 1.00 0.00 O
655
+ ATOM 654 CB THR A 41 40.692 7.513 -3.041 1.00 0.00 C
656
+ ATOM 655 OG1 THR A 41 41.578 6.718 -3.816 1.00 0.00 O
657
+ ATOM 656 CG2 THR A 41 39.250 7.248 -3.477 1.00 0.00 C
658
+ ATOM 657 H THR A 41 42.952 8.475 -2.976 1.00 0.00 H
659
+ ATOM 658 HA THR A 41 40.707 9.278 -4.115 1.00 0.00 H
660
+ ATOM 659 HB THR A 41 40.790 7.286 -2.103 1.00 0.00 H
661
+ ATOM 660 HG1 THR A 41 41.314 5.921 -3.813 1.00 0.00 H
662
+ ATOM 661 HG21 THR A 41 39.040 6.310 -3.347 1.00 0.00 H
663
+ ATOM 662 HG22 THR A 41 38.646 7.791 -2.946 1.00 0.00 H
664
+ ATOM 663 HG23 THR A 41 39.148 7.475 -4.415 1.00 0.00 H
665
+ ATOM 664 N THR A 42 40.669 9.568 -0.915 1.00 0.00 N
666
+ ATOM 665 CA THR A 42 40.044 10.344 0.192 1.00 0.00 C
667
+ ATOM 666 C THR A 42 41.023 11.414 0.680 1.00 0.00 C
668
+ ATOM 667 O THR A 42 40.647 12.538 0.946 1.00 0.00 O
669
+ ATOM 668 CB THR A 42 39.703 9.400 1.347 1.00 0.00 C
670
+ ATOM 669 OG1 THR A 42 39.020 10.124 2.361 1.00 0.00 O
671
+ ATOM 670 CG2 THR A 42 40.990 8.806 1.919 1.00 0.00 C
672
+ ATOM 671 H THR A 42 41.232 8.967 -0.668 1.00 0.00 H
673
+ ATOM 672 HA THR A 42 39.233 10.769 -0.128 1.00 0.00 H
674
+ ATOM 673 HB THR A 42 39.135 8.683 1.023 1.00 0.00 H
675
+ ATOM 674 HG1 THR A 42 39.234 10.935 2.319 1.00 0.00 H
676
+ ATOM 675 HG21 THR A 42 40.773 8.208 2.651 1.00 0.00 H
677
+ ATOM 676 HG22 THR A 42 41.455 8.312 1.225 1.00 0.00 H
678
+ ATOM 677 HG23 THR A 42 41.560 9.521 2.244 1.00 0.00 H
679
+ ATOM 678 N GLY A 43 42.277 11.074 0.798 1.00 0.00 N
680
+ ATOM 679 CA GLY A 43 43.279 12.072 1.267 1.00 0.00 C
681
+ ATOM 680 C GLY A 43 43.840 11.638 2.623 1.00 0.00 C
682
+ ATOM 681 O GLY A 43 43.812 12.381 3.584 1.00 0.00 O
683
+ ATOM 682 H GLY A 43 42.592 10.293 0.623 1.00 0.00 H
684
+ ATOM 683 HA2 GLY A 43 43.997 12.151 0.620 1.00 0.00 H
685
+ ATOM 684 HA3 GLY A 43 42.867 12.947 1.342 1.00 0.00 H
686
+ ATOM 685 N GLN A 44 44.350 10.441 2.707 1.00 0.00 N
687
+ ATOM 686 CA GLN A 44 44.915 9.959 3.999 1.00 0.00 C
688
+ ATOM 687 C GLN A 44 46.344 9.466 3.774 1.00 0.00 C
689
+ ATOM 688 O GLN A 44 46.794 9.329 2.654 1.00 0.00 O
690
+ ATOM 689 CB GLN A 44 44.058 8.810 4.536 1.00 0.00 C
691
+ ATOM 690 CG GLN A 44 42.768 9.372 5.137 1.00 0.00 C
692
+ ATOM 691 CD GLN A 44 42.335 8.501 6.318 1.00 0.00 C
693
+ ATOM 692 OE1 GLN A 44 42.372 8.934 7.453 1.00 0.00 O
694
+ ATOM 693 NE2 GLN A 44 41.923 7.283 6.098 1.00 0.00 N
695
+ ATOM 694 H GLN A 44 44.392 9.879 2.057 1.00 0.00 H
696
+ ATOM 695 HA GLN A 44 44.919 10.685 4.642 1.00 0.00 H
697
+ ATOM 696 HB2 GLN A 44 43.849 8.188 3.821 1.00 0.00 H
698
+ ATOM 697 HB3 GLN A 44 44.550 8.314 5.209 1.00 0.00 H
699
+ ATOM 698 HG2 GLN A 44 42.908 10.286 5.430 1.00 0.00 H
700
+ ATOM 699 HG3 GLN A 44 42.069 9.394 4.465 1.00 0.00 H
701
+ ATOM 700 HE21 GLN A 44 41.897 6.976 5.295 1.00 0.00 H
702
+ ATOM 701 HE22 GLN A 44 41.678 6.787 6.756 1.00 0.00 H
703
+ ATOM 702 N THR A 45 47.063 9.197 4.829 1.00 0.00 N
704
+ ATOM 703 CA THR A 45 48.462 8.713 4.667 1.00 0.00 C
705
+ ATOM 704 C THR A 45 48.626 7.370 5.378 1.00 0.00 C
706
+ ATOM 705 O THR A 45 47.994 7.103 6.380 1.00 0.00 O
707
+ ATOM 706 CB THR A 45 49.434 9.732 5.272 1.00 0.00 C
708
+ ATOM 707 OG1 THR A 45 49.536 10.857 4.410 1.00 0.00 O
709
+ ATOM 708 CG2 THR A 45 50.812 9.088 5.440 1.00 0.00 C
710
+ ATOM 709 H THR A 45 46.793 9.276 5.642 1.00 0.00 H
711
+ ATOM 710 HA THR A 45 48.655 8.605 3.723 1.00 0.00 H
712
+ ATOM 711 HB THR A 45 49.105 10.018 6.139 1.00 0.00 H
713
+ ATOM 712 HG1 THR A 45 48.915 10.835 3.845 1.00 0.00 H
714
+ ATOM 713 HG21 THR A 45 51.427 9.733 5.823 1.00 0.00 H
715
+ ATOM 714 HG22 THR A 45 50.741 8.321 6.029 1.00 0.00 H
716
+ ATOM 715 HG23 THR A 45 51.143 8.801 4.575 1.00 0.00 H
717
+ ATOM 716 N GLY A 46 49.478 6.525 4.867 1.00 0.00 N
718
+ ATOM 717 CA GLY A 46 49.690 5.202 5.513 1.00 0.00 C
719
+ ATOM 718 C GLY A 46 50.820 4.457 4.801 1.00 0.00 C
720
+ ATOM 719 O GLY A 46 50.823 4.314 3.594 1.00 0.00 O
721
+ ATOM 720 H GLY A 46 49.948 6.668 4.161 1.00 0.00 H
722
+ ATOM 721 HA2 GLY A 46 49.909 5.321 6.450 1.00 0.00 H
723
+ ATOM 722 HA3 GLY A 46 48.873 4.680 5.477 1.00 0.00 H
724
+ ATOM 723 N TYR A 47 51.776 3.975 5.543 1.00 0.00 N
725
+ ATOM 724 CA TYR A 47 52.898 3.230 4.922 1.00 0.00 C
726
+ ATOM 725 C TYR A 47 52.343 2.156 3.990 1.00 0.00 C
727
+ ATOM 726 O TYR A 47 51.149 1.942 3.909 1.00 0.00 O
728
+ ATOM 727 CB TYR A 47 53.736 2.574 6.017 1.00 0.00 C
729
+ ATOM 728 CG TYR A 47 54.792 3.544 6.484 1.00 0.00 C
730
+ ATOM 729 CD1 TYR A 47 54.416 4.713 7.153 1.00 0.00 C
731
+ ATOM 730 CD2 TYR A 47 56.146 3.277 6.249 1.00 0.00 C
732
+ ATOM 731 CE1 TYR A 47 55.391 5.616 7.587 1.00 0.00 C
733
+ ATOM 732 CE2 TYR A 47 57.123 4.181 6.682 1.00 0.00 C
734
+ ATOM 733 CZ TYR A 47 56.745 5.351 7.352 1.00 0.00 C
735
+ ATOM 734 OH TYR A 47 57.708 6.243 7.780 1.00 0.00 O
736
+ ATOM 735 H TYR A 47 51.818 4.052 6.398 1.00 0.00 H
737
+ ATOM 736 HA TYR A 47 53.452 3.842 4.413 1.00 0.00 H
738
+ ATOM 737 HB2 TYR A 47 53.170 2.314 6.760 1.00 0.00 H
739
+ ATOM 738 HB3 TYR A 47 54.151 1.765 5.680 1.00 0.00 H
740
+ ATOM 739 HD1 TYR A 47 53.516 4.890 7.309 1.00 0.00 H
741
+ ATOM 740 HD2 TYR A 47 56.396 2.499 5.805 1.00 0.00 H
742
+ ATOM 741 HE1 TYR A 47 55.140 6.393 8.032 1.00 0.00 H
743
+ ATOM 742 HE2 TYR A 47 58.023 4.005 6.525 1.00 0.00 H
744
+ ATOM 743 HH TYR A 47 57.336 6.925 8.100 1.00 0.00 H
745
+ ATOM 744 N ILE A 48 53.204 1.481 3.285 1.00 0.00 N
746
+ ATOM 745 CA ILE A 48 52.742 0.420 2.352 1.00 0.00 C
747
+ ATOM 746 C ILE A 48 53.902 -0.542 2.084 1.00 0.00 C
748
+ ATOM 747 O ILE A 48 55.040 -0.124 2.005 1.00 0.00 O
749
+ ATOM 748 CB ILE A 48 52.298 1.064 1.037 1.00 0.00 C
750
+ ATOM 749 CG1 ILE A 48 53.356 2.073 0.583 1.00 0.00 C
751
+ ATOM 750 CG2 ILE A 48 50.966 1.788 1.244 1.00 0.00 C
752
+ ATOM 751 CD1 ILE A 48 53.769 1.767 -0.857 1.00 0.00 C
753
+ ATOM 752 H ILE A 48 54.056 1.598 3.311 1.00 0.00 H
754
+ ATOM 753 HA ILE A 48 51.997 -0.064 2.741 1.00 0.00 H
755
+ ATOM 754 HB ILE A 48 52.191 0.376 0.362 1.00 0.00 H
756
+ ATOM 755 HG12 ILE A 48 53.004 2.975 0.644 1.00 0.00 H
757
+ ATOM 756 HG13 ILE A 48 54.129 2.030 1.167 1.00 0.00 H
758
+ ATOM 757 HG21 ILE A 48 50.686 2.196 0.410 1.00 0.00 H
759
+ ATOM 758 HG22 ILE A 48 50.294 1.152 1.534 1.00 0.00 H
760
+ ATOM 759 HG23 ILE A 48 51.073 2.476 1.919 1.00 0.00 H
761
+ ATOM 760 HD11 ILE A 48 54.439 2.406 -1.144 1.00 0.00 H
762
+ ATOM 761 HD12 ILE A 48 54.136 0.871 -0.905 1.00 0.00 H
763
+ ATOM 762 HD13 ILE A 48 52.994 1.830 -1.436 1.00 0.00 H
764
+ ATOM 763 N PRO A 49 53.582 -1.802 1.946 1.00 0.00 N
765
+ ATOM 764 CA PRO A 49 54.588 -2.844 1.677 1.00 0.00 C
766
+ ATOM 765 C PRO A 49 55.060 -2.756 0.221 1.00 0.00 C
767
+ ATOM 766 O PRO A 49 54.275 -2.813 -0.704 1.00 0.00 O
768
+ ATOM 767 CB PRO A 49 53.842 -4.148 1.966 1.00 0.00 C
769
+ ATOM 768 CG PRO A 49 52.335 -3.826 1.850 1.00 0.00 C
770
+ ATOM 769 CD PRO A 49 52.195 -2.303 2.038 1.00 0.00 C
771
+ ATOM 770 HA PRO A 49 55.391 -2.762 2.215 1.00 0.00 H
772
+ ATOM 771 HB2 PRO A 49 54.097 -4.839 1.335 1.00 0.00 H
773
+ ATOM 772 HB3 PRO A 49 54.057 -4.480 2.852 1.00 0.00 H
774
+ ATOM 773 HG2 PRO A 49 51.989 -4.100 0.986 1.00 0.00 H
775
+ ATOM 774 HG3 PRO A 49 51.827 -4.305 2.524 1.00 0.00 H
776
+ ATOM 775 HD2 PRO A 49 51.630 -1.911 1.354 1.00 0.00 H
777
+ ATOM 776 HD3 PRO A 49 51.795 -2.086 2.895 1.00 0.00 H
778
+ ATOM 777 N SER A 50 56.341 -2.588 0.023 1.00 0.00 N
779
+ ATOM 778 CA SER A 50 56.891 -2.455 -1.360 1.00 0.00 C
780
+ ATOM 779 C SER A 50 56.627 -3.714 -2.192 1.00 0.00 C
781
+ ATOM 780 O SER A 50 56.547 -3.654 -3.403 1.00 0.00 O
782
+ ATOM 781 CB SER A 50 58.399 -2.223 -1.277 1.00 0.00 C
783
+ ATOM 782 OG SER A 50 59.071 -3.474 -1.345 1.00 0.00 O
784
+ ATOM 783 H SER A 50 56.928 -2.545 0.650 1.00 0.00 H
785
+ ATOM 784 HA SER A 50 56.450 -1.706 -1.791 1.00 0.00 H
786
+ ATOM 785 HB2 SER A 50 58.689 -1.648 -2.003 1.00 0.00 H
787
+ ATOM 786 HB3 SER A 50 58.622 -1.769 -0.449 1.00 0.00 H
788
+ ATOM 787 HG SER A 50 59.901 -3.349 -1.301 1.00 0.00 H
789
+ ATOM 788 N ASN A 51 56.511 -4.854 -1.572 1.00 0.00 N
790
+ ATOM 789 CA ASN A 51 56.281 -6.096 -2.355 1.00 0.00 C
791
+ ATOM 790 C ASN A 51 54.856 -6.113 -2.920 1.00 0.00 C
792
+ ATOM 791 O ASN A 51 54.579 -6.791 -3.887 1.00 0.00 O
793
+ ATOM 792 CB ASN A 51 56.491 -7.301 -1.442 1.00 0.00 C
794
+ ATOM 793 CG ASN A 51 55.375 -7.349 -0.403 1.00 0.00 C
795
+ ATOM 794 OD1 ASN A 51 54.796 -6.334 -0.079 1.00 0.00 O
796
+ ATOM 795 ND2 ASN A 51 55.047 -8.491 0.134 1.00 0.00 N
797
+ ATOM 796 H ASN A 51 56.557 -4.959 -0.720 1.00 0.00 H
798
+ ATOM 797 HA ASN A 51 56.906 -6.130 -3.096 1.00 0.00 H
799
+ ATOM 798 HB2 ASN A 51 56.496 -8.118 -1.964 1.00 0.00 H
800
+ ATOM 799 HB3 ASN A 51 57.354 -7.240 -1.002 1.00 0.00 H
801
+ ATOM 800 HD21 ASN A 51 54.418 -8.526 0.720 1.00 0.00 H
802
+ ATOM 801 HD22 ASN A 51 55.459 -9.209 -0.098 1.00 0.00 H
803
+ ATOM 802 N TYR A 52 53.952 -5.372 -2.335 1.00 0.00 N
804
+ ATOM 803 CA TYR A 52 52.553 -5.360 -2.857 1.00 0.00 C
805
+ ATOM 804 C TYR A 52 52.363 -4.156 -3.781 1.00 0.00 C
806
+ ATOM 805 O TYR A 52 51.289 -3.935 -4.309 1.00 0.00 O
807
+ ATOM 806 CB TYR A 52 51.567 -5.257 -1.691 1.00 0.00 C
808
+ ATOM 807 CG TYR A 52 51.112 -6.636 -1.279 1.00 0.00 C
809
+ ATOM 808 CD1 TYR A 52 52.057 -7.612 -0.945 1.00 0.00 C
810
+ ATOM 809 CD2 TYR A 52 49.744 -6.939 -1.225 1.00 0.00 C
811
+ ATOM 810 CE1 TYR A 52 51.638 -8.889 -0.557 1.00 0.00 C
812
+ ATOM 811 CE2 TYR A 52 49.325 -8.218 -0.837 1.00 0.00 C
813
+ ATOM 812 CZ TYR A 52 50.272 -9.193 -0.503 1.00 0.00 C
814
+ ATOM 813 OH TYR A 52 49.860 -10.452 -0.120 1.00 0.00 O
815
+ ATOM 814 H TYR A 52 54.094 -4.871 -1.650 1.00 0.00 H
816
+ ATOM 815 HA TYR A 52 52.390 -6.180 -3.349 1.00 0.00 H
817
+ ATOM 816 HB2 TYR A 52 51.987 -4.809 -0.940 1.00 0.00 H
818
+ ATOM 817 HB3 TYR A 52 50.802 -4.720 -1.950 1.00 0.00 H
819
+ ATOM 818 HD1 TYR A 52 52.964 -7.412 -0.981 1.00 0.00 H
820
+ ATOM 819 HD2 TYR A 52 49.115 -6.291 -1.447 1.00 0.00 H
821
+ ATOM 820 HE1 TYR A 52 52.267 -9.537 -0.335 1.00 0.00 H
822
+ ATOM 821 HE2 TYR A 52 48.418 -8.419 -0.801 1.00 0.00 H
823
+ ATOM 822 HH TYR A 52 50.510 -10.873 0.204 1.00 0.00 H
824
+ ATOM 823 N VAL A 53 53.396 -3.377 -3.980 1.00 0.00 N
825
+ ATOM 824 CA VAL A 53 53.278 -2.188 -4.870 1.00 0.00 C
826
+ ATOM 825 C VAL A 53 54.385 -2.222 -5.920 1.00 0.00 C
827
+ ATOM 826 O VAL A 53 55.326 -2.985 -5.827 1.00 0.00 O
828
+ ATOM 827 CB VAL A 53 53.403 -0.907 -4.044 1.00 0.00 C
829
+ ATOM 828 CG1 VAL A 53 54.688 -0.946 -3.218 1.00 0.00 C
830
+ ATOM 829 CG2 VAL A 53 53.446 0.306 -4.969 1.00 0.00 C
831
+ ATOM 830 H VAL A 53 54.172 -3.494 -3.628 1.00 0.00 H
832
+ ATOM 831 HA VAL A 53 52.413 -2.205 -5.309 1.00 0.00 H
833
+ ATOM 832 HB VAL A 53 52.636 -0.840 -3.454 1.00 0.00 H
834
+ ATOM 833 HG11 VAL A 53 54.762 -0.132 -2.696 1.00 0.00 H
835
+ ATOM 834 HG12 VAL A 53 54.667 -1.711 -2.622 1.00 0.00 H
836
+ ATOM 835 HG13 VAL A 53 55.452 -1.020 -3.811 1.00 0.00 H
837
+ ATOM 836 HG21 VAL A 53 53.525 1.115 -4.439 1.00 0.00 H
838
+ ATOM 837 HG22 VAL A 53 54.209 0.233 -5.563 1.00 0.00 H
839
+ ATOM 838 HG23 VAL A 53 52.631 0.342 -5.493 1.00 0.00 H
840
+ ATOM 839 N ALA A 54 54.275 -1.396 -6.918 1.00 0.00 N
841
+ ATOM 840 CA ALA A 54 55.314 -1.366 -7.986 1.00 0.00 C
842
+ ATOM 841 C ALA A 54 55.375 0.037 -8.598 1.00 0.00 C
843
+ ATOM 842 O ALA A 54 54.388 0.744 -8.622 1.00 0.00 O
844
+ ATOM 843 CB ALA A 54 54.956 -2.382 -9.073 1.00 0.00 C
845
+ ATOM 844 H ALA A 54 53.628 -0.840 -7.023 1.00 0.00 H
846
+ ATOM 845 HA ALA A 54 56.177 -1.591 -7.605 1.00 0.00 H
847
+ ATOM 846 HB1 ALA A 54 55.632 -2.363 -9.769 1.00 0.00 H
848
+ ATOM 847 HB2 ALA A 54 54.916 -3.270 -8.685 1.00 0.00 H
849
+ ATOM 848 HB3 ALA A 54 54.093 -2.157 -9.455 1.00 0.00 H
850
+ ATOM 849 N PRO A 55 56.539 0.396 -9.077 1.00 0.00 N
851
+ ATOM 850 CA PRO A 55 56.770 1.711 -9.701 1.00 0.00 C
852
+ ATOM 851 C PRO A 55 56.218 1.730 -11.129 1.00 0.00 C
853
+ ATOM 852 O PRO A 55 56.679 1.010 -11.992 1.00 0.00 O
854
+ ATOM 853 CB PRO A 55 58.296 1.843 -9.704 1.00 0.00 C
855
+ ATOM 854 CG PRO A 55 58.858 0.404 -9.618 1.00 0.00 C
856
+ ATOM 855 CD PRO A 55 57.732 -0.476 -9.042 1.00 0.00 C
857
+ ATOM 856 HA PRO A 55 56.331 2.438 -9.233 1.00 0.00 H
858
+ ATOM 857 HB2 PRO A 55 58.603 2.287 -10.510 1.00 0.00 H
859
+ ATOM 858 HB3 PRO A 55 58.598 2.378 -8.953 1.00 0.00 H
860
+ ATOM 859 HG2 PRO A 55 59.129 0.087 -10.494 1.00 0.00 H
861
+ ATOM 860 HG3 PRO A 55 59.644 0.374 -9.050 1.00 0.00 H
862
+ ATOM 861 HD2 PRO A 55 57.601 -1.277 -9.573 1.00 0.00 H
863
+ ATOM 862 HD3 PRO A 55 57.934 -0.764 -8.138 1.00 0.00 H
864
+ ATOM 863 N SER A 56 55.234 2.549 -11.384 1.00 0.00 N
865
+ ATOM 864 CA SER A 56 54.656 2.612 -12.756 1.00 0.00 C
866
+ ATOM 865 C SER A 56 55.018 3.952 -13.401 1.00 0.00 C
867
+ ATOM 866 O SER A 56 54.875 4.965 -12.736 1.00 0.00 O
868
+ ATOM 867 CB SER A 56 53.135 2.481 -12.673 1.00 0.00 C
869
+ ATOM 868 OG SER A 56 52.566 2.815 -13.932 1.00 0.00 O
870
+ ATOM 869 OXT SER A 56 55.431 3.942 -14.548 1.00 0.00 O
871
+ ATOM 870 H SER A 56 54.873 3.078 -10.810 1.00 0.00 H
872
+ ATOM 871 HA SER A 56 55.015 1.888 -13.292 1.00 0.00 H
873
+ ATOM 872 HB2 SER A 56 52.891 1.575 -12.426 1.00 0.00 H
874
+ ATOM 873 HB3 SER A 56 52.787 3.067 -11.983 1.00 0.00 H
875
+ ATOM 874 HG SER A 56 51.730 2.743 -13.890 1.00 0.00 H
876
+ TER 875 SER A 56
877
+ END
1pu8/1pu8_ligand.mol2 ADDED
@@ -0,0 +1,54 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1pu8_ligand
7
+ 18 20 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N7 116.4870 8.4370 47.6550 N.pl3 1 EA1 -0.2209
14
+ 2 C8 115.4050 9.1350 47.1680 C.2 1 EA1 0.1229
15
+ 3 C5 117.5520 8.9510 47.0190 C.ar 1 EA1 0.2074
16
+ 4 C4 117.0420 9.9930 46.1250 C.ar 1 EA1 0.1459
17
+ 5 N3 117.9000 10.7780 45.2700 N.ar 1 EA1 -0.2482
18
+ 6 N9 115.7280 10.0880 46.2320 N.2 1 EA1 -0.2701
19
+ 7 C6 118.9270 8.7880 46.9610 C.ar 1 EA1 0.2514
20
+ 8 N6 119.6880 7.9170 47.6610 N.pl3 1 EA1 -0.1857
21
+ 9 C11 121.0970 8.0960 47.2860 C.2 1 EA1 0.1528
22
+ 10 N1 119.7190 9.5860 46.1160 N.ar 1 EA1 -0.2355
23
+ 11 C10 121.0220 9.2130 46.2540 C.2 1 EA1 0.1028
24
+ 12 C2 119.2230 10.5400 45.2990 C.ar 1 EA1 0.0894
25
+ 13 H1 116.4809 7.6827 48.3564 H 1 EA1 0.2497
26
+ 14 H2 114.3833 8.9485 47.4955 H 1 EA1 0.1439
27
+ 15 H3 119.3356 7.2357 48.3484 H 1 EA1 0.2889
28
+ 16 H4 121.9735 7.5643 47.6532 H 1 EA1 0.1586
29
+ 17 H5 121.8670 9.6413 45.7170 H 1 EA1 0.1346
30
+ 18 H6 119.8912 11.1136 44.6669 H 1 EA1 0.1121
31
+ @<TRIPOS>BOND
32
+ 1 1 2 1
33
+ 2 1 3 1
34
+ 3 2 6 2
35
+ 4 3 4 ar
36
+ 5 3 7 ar
37
+ 6 4 5 ar
38
+ 7 4 6 1
39
+ 8 5 12 ar
40
+ 9 7 8 1
41
+ 10 7 10 ar
42
+ 11 8 9 1
43
+ 12 9 11 2
44
+ 13 10 11 1
45
+ 14 10 12 ar
46
+ 15 1 13 1
47
+ 16 2 14 1
48
+ 17 8 15 1
49
+ 18 9 16 1
50
+ 19 11 17 1
51
+ 20 12 18 1
52
+ @<TRIPOS>SUBSTRUCTURE
53
+ 1 EA1 1
54
+
1pu8/1pu8_ligand.sdf ADDED
@@ -0,0 +1,40 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1pu8_ligand
2
+ -I-interpret-
3
+
4
+ 16 18 0 0 0 0 0 0 0 0999 V2000
5
+ 116.4870 8.4370 47.6550 N 0 0 0 0 0
6
+ 115.4050 9.1350 47.1680 C 0 0 0 0 0
7
+ 117.5520 8.9510 47.0190 C 0 0 0 0 0
8
+ 117.0420 9.9930 46.1250 C 0 0 0 0 0
9
+ 117.9000 10.7780 45.2700 N 0 0 0 0 0
10
+ 115.7280 10.0880 46.2320 N 0 0 0 0 0
11
+ 118.9270 8.7880 46.9610 C 0 0 0 0 0
12
+ 119.6880 7.9170 47.6610 N 0 0 0 0 0
13
+ 121.0970 8.0960 47.2860 C 0 0 0 0 0
14
+ 119.7190 9.5860 46.1160 N 0 0 0 0 0
15
+ 121.0220 9.2130 46.2540 C 0 0 0 0 0
16
+ 119.2230 10.5400 45.2990 C 0 0 0 0 0
17
+ 114.3824 8.9483 47.4958 H 0 0 0 0 0
18
+ 121.9743 7.5638 47.6536 H 0 0 0 0 0
19
+ 121.8678 9.6417 45.7165 H 0 0 0 0 0
20
+ 119.8948 11.1168 44.6634 H 0 0 0 0 0
21
+ 1 2 4 0 0 0
22
+ 1 3 4 0 0 0
23
+ 2 6 4 0 0 0
24
+ 3 4 4 0 0 0
25
+ 3 7 4 0 0 0
26
+ 4 5 4 0 0 0
27
+ 4 6 4 0 0 0
28
+ 5 12 4 0 0 0
29
+ 7 8 4 0 0 0
30
+ 7 10 4 0 0 0
31
+ 8 9 4 0 0 0
32
+ 9 11 4 0 0 0
33
+ 10 11 4 0 0 0
34
+ 10 12 4 0 0 0
35
+ 2 13 1 0 0 0
36
+ 9 14 1 0 0 0
37
+ 11 15 1 0 0 0
38
+ 12 16 1 0 0 0
39
+ M END
40
+ $$$$
1pu8/1pu8_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1q1y/1q1y_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1q1y/1q1y_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1xo2/1xo2_ligand.mol2 ADDED
@@ -0,0 +1,80 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:53 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1xo2_ligand
7
+ 31 33 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C6 -3.3430 37.3090 140.4710 C.ar 1 FSE -0.0369
14
+ 2 C5 -2.2480 36.9270 141.3070 C.ar 1 FSE -0.0588
15
+ 3 C10 -0.8130 36.9320 140.8240 C.ar 1 FSE 0.0525
16
+ 4 C9 -0.6730 37.3920 139.4240 C.ar 1 FSE 0.1279
17
+ 5 C8 -1.7940 37.7850 138.5820 C.ar 1 FSE 0.0057
18
+ 6 C7 -3.1420 37.7120 139.1040 C.ar 1 FSE 0.0855
19
+ 7 C4 0.3860 36.5050 141.5920 C.2 1 FSE 0.1499
20
+ 8 C3 1.7430 36.5530 140.8980 C.2 1 FSE 0.1619
21
+ 9 C2 1.8710 37.0080 139.5440 C.2 1 FSE 0.1536
22
+ 10 C1' 3.0270 37.1880 138.6610 C.ar 1 FSE -0.0054
23
+ 11 C6' 4.3630 37.0660 139.1300 C.ar 1 FSE -0.0720
24
+ 12 C5' 5.4560 37.2550 138.2600 C.ar 1 FSE -0.0408
25
+ 13 C4' 5.2320 37.5670 136.8960 C.ar 1 FSE 0.1167
26
+ 14 C3' 3.9340 37.6800 136.3640 C.ar 1 FSE 0.1158
27
+ 15 C2' 2.8290 37.5000 137.2090 C.ar 1 FSE -0.0332
28
+ 16 O1 0.6840 37.4160 138.8670 O.3 1 FSE -0.2565
29
+ 17 O4 0.3500 36.0890 142.8010 O.2 1 FSE -0.4096
30
+ 18 O3' 3.8500 38.0040 134.9950 O.3 1 FSE -0.3371
31
+ 19 O4' 6.3100 37.7360 136.1160 O.3 1 FSE -0.3363
32
+ 20 O3 2.8920 36.1430 141.6130 O.3 1 FSE -0.3399
33
+ 21 O7 -4.2200 38.0240 138.2600 O.3 1 FSE -0.3325
34
+ 22 H1 -4.3483 37.2948 140.8762 H 1 FSE 0.0481
35
+ 23 H2 -2.4531 36.6218 142.3267 H 1 FSE 0.0615
36
+ 24 H3 -1.6199 38.1305 137.5694 H 1 FSE 0.0483
37
+ 25 H4 4.5441 36.8243 140.1711 H 1 FSE 0.0496
38
+ 26 H5 6.4688 37.1616 138.6348 H 1 FSE 0.0514
39
+ 27 H6 1.8253 37.5872 136.8089 H 1 FSE 0.0495
40
+ 28 H7 3.3971 38.8330 134.8941 H 1 FSE 0.2442
41
+ 29 H8 7.0968 37.6249 136.6367 H 1 FSE 0.2450
42
+ 30 H9 2.6394 35.8727 142.4880 H 1 FSE 0.2420
43
+ 31 H10 -4.2205 37.4321 137.5169 H 1 FSE 0.2496
44
+ @<TRIPOS>BOND
45
+ 1 1 2 ar
46
+ 2 1 6 ar
47
+ 3 2 3 ar
48
+ 4 3 4 ar
49
+ 5 3 7 1
50
+ 6 4 5 ar
51
+ 7 4 16 1
52
+ 8 5 6 ar
53
+ 9 6 21 1
54
+ 10 7 8 1
55
+ 11 7 17 2
56
+ 12 8 9 2
57
+ 13 8 20 1
58
+ 14 9 10 1
59
+ 15 9 16 1
60
+ 16 10 11 ar
61
+ 17 10 15 ar
62
+ 18 11 12 ar
63
+ 19 12 13 ar
64
+ 20 13 14 ar
65
+ 21 13 19 1
66
+ 22 14 15 ar
67
+ 23 14 18 1
68
+ 24 1 22 1
69
+ 25 2 23 1
70
+ 26 5 24 1
71
+ 27 11 25 1
72
+ 28 12 26 1
73
+ 29 15 27 1
74
+ 30 18 28 1
75
+ 31 19 29 1
76
+ 32 20 30 1
77
+ 33 21 31 1
78
+ @<TRIPOS>SUBSTRUCTURE
79
+ 1 FSE 1
80
+
1xo2/1xo2_ligand.sdf ADDED
@@ -0,0 +1,70 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1xo2_ligand
2
+ -I-interpret-
3
+
4
+ 31 33 0 0 0 0 0 0 0 0999 V2000
5
+ -3.3430 37.3090 140.4710 C 0 0 0 0 0
6
+ -2.2480 36.9270 141.3070 C 0 0 0 0 0
7
+ -0.8130 36.9320 140.8240 C 0 0 0 0 0
8
+ -0.6730 37.3920 139.4240 C 0 0 0 0 0
9
+ -1.7940 37.7850 138.5820 C 0 0 0 0 0
10
+ -3.1420 37.7120 139.1040 C 0 0 0 0 0
11
+ 0.3860 36.5050 141.5920 C 0 0 0 0 0
12
+ 1.7430 36.5530 140.8980 C 0 0 0 0 0
13
+ 1.8710 37.0080 139.5440 C 0 0 0 0 0
14
+ 3.0270 37.1880 138.6610 C 0 0 0 0 0
15
+ 4.3630 37.0660 139.1300 C 0 0 0 0 0
16
+ 5.4560 37.2550 138.2600 C 0 0 0 0 0
17
+ 5.2320 37.5670 136.8960 C 0 0 0 0 0
18
+ 3.9340 37.6800 136.3640 C 0 0 0 0 0
19
+ 2.8290 37.5000 137.2090 C 0 0 0 0 0
20
+ 0.6840 37.4160 138.8670 O 0 0 0 0 0
21
+ 0.3500 36.0890 142.8010 O 0 0 0 0 0
22
+ 3.8500 38.0040 134.9950 O 0 0 0 0 0
23
+ 6.3100 37.7360 136.1160 O 0 0 0 0 0
24
+ 2.8920 36.1430 141.6130 O 0 0 0 0 0
25
+ -4.2200 38.0240 138.2600 O 0 0 0 0 0
26
+ -4.3539 37.2947 140.8785 H 0 0 0 0 0
27
+ -2.4543 36.6201 142.3324 H 0 0 0 0 0
28
+ -1.6189 38.1324 137.5638 H 0 0 0 0 0
29
+ 4.5451 36.8229 140.1768 H 0 0 0 0 0
30
+ 6.4744 37.1610 138.6369 H 0 0 0 0 0
31
+ 1.8198 37.5877 136.8067 H 0 0 0 0 0
32
+ 2.9272 38.0561 134.7357 H 0 0 0 0 0
33
+ 6.0275 37.9416 135.2218 H 0 0 0 0 0
34
+ 2.6367 35.8698 142.4972 H 0 0 0 0 0
35
+ -3.8863 38.2685 137.3937 H 0 0 0 0 0
36
+ 1 2 4 0 0 0
37
+ 1 6 4 0 0 0
38
+ 2 3 4 0 0 0
39
+ 3 4 4 0 0 0
40
+ 3 7 1 0 0 0
41
+ 4 5 4 0 0 0
42
+ 4 16 1 0 0 0
43
+ 5 6 4 0 0 0
44
+ 6 21 1 0 0 0
45
+ 7 8 1 0 0 0
46
+ 7 17 2 0 0 0
47
+ 8 9 2 0 0 0
48
+ 8 20 1 0 0 0
49
+ 9 10 1 0 0 0
50
+ 9 16 1 0 0 0
51
+ 10 11 4 0 0 0
52
+ 10 15 4 0 0 0
53
+ 11 12 4 0 0 0
54
+ 12 13 4 0 0 0
55
+ 13 14 4 0 0 0
56
+ 13 19 1 0 0 0
57
+ 14 15 4 0 0 0
58
+ 14 18 1 0 0 0
59
+ 1 22 1 0 0 0
60
+ 2 23 1 0 0 0
61
+ 5 24 1 0 0 0
62
+ 11 25 1 0 0 0
63
+ 12 26 1 0 0 0
64
+ 15 27 1 0 0 0
65
+ 18 28 1 0 0 0
66
+ 19 29 1 0 0 0
67
+ 20 30 1 0 0 0
68
+ 21 31 1 0 0 0
69
+ M END
70
+ $$$$
1xo2/1xo2_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1xo2/1xo2_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2ajb/2ajb_ligand.mol2 ADDED
@@ -0,0 +1,132 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:54 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2ajb_ligand
7
+ 58 58 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N -6.0990 19.4950 7.2280 N.4 1 0QG 0.2383
14
+ 2 CA -6.8320 19.8800 6.0270 C.3 1 0QG 0.0700
15
+ 3 CB -6.3920 21.3060 5.6060 C.3 1 0QG 0.0225
16
+ 4 CG1 -4.8890 21.4830 5.3160 C.3 1 0QG -0.0527
17
+ 5 CG2 -6.8080 22.2970 6.7100 C.3 1 0QG -0.0527
18
+ 6 CG3 -7.2150 21.5880 4.3290 C.3 1 0QG -0.0527
19
+ 7 C -6.5460 18.8790 4.9000 C.2 1 0QG 0.2280
20
+ 8 O -5.4100 18.4980 4.6830 O.2 1 0QG -0.3906
21
+ 9 N -7.5900 18.4360 4.1840 N.am 1 0QG -0.2576
22
+ 10 CA -7.4440 17.4730 3.0800 C.3 1 0QG 0.1136
23
+ 11 C -6.9690 18.0450 1.7040 C.3 1 0QG 0.1053
24
+ 12 O -7.8330 18.8560 1.2800 O.3 1 0QG -0.3507
25
+ 13 CB -8.8310 16.8330 2.9990 C.3 1 0QG -0.0200
26
+ 14 CG -9.7300 17.9440 3.4290 C.3 1 0QG -0.0301
27
+ 15 CD -8.9960 18.5210 4.6100 C.3 1 0QG 0.0348
28
+ 16 N -5.6850 18.7340 1.8780 N.4 1 0QG 0.2646
29
+ 17 CA -5.1680 19.6300 0.8390 C.3 1 0QG 0.0353
30
+ 18 C -3.6640 19.4320 0.6520 C.2 1 0QG 0.0848
31
+ 19 O -2.9500 19.3300 1.6720 O.co2 1 0QG -0.5642
32
+ 20 CB -5.4470 21.1160 1.1710 C.3 1 0QG 0.0111
33
+ 21 CG1 -5.3680 21.9600 -0.1010 C.3 1 0QG -0.0466
34
+ 22 CG2 -4.4400 21.6300 2.1870 C.3 1 0QG -0.0557
35
+ 23 CD1 -5.6710 23.4290 0.1200 C.3 1 0QG -0.0647
36
+ 24 OXT -3.2190 19.3800 -0.5140 O.co2 1 0QG -0.5642
37
+ 25 H1 -6.3786 18.5684 7.5097 H 1 0QG 0.2015
38
+ 26 H2 -6.3023 20.1471 7.9693 H 1 0QG 0.2015
39
+ 27 H3 -5.1097 19.5033 7.0350 H 1 0QG 0.2015
40
+ 28 H4 -7.9108 19.8813 6.2421 H 1 0QG 0.1104
41
+ 29 H5 -4.6915 22.5262 5.0284 H 1 0QG 0.0238
42
+ 30 H6 -4.5927 20.8139 4.4947 H 1 0QG 0.0238
43
+ 31 H7 -4.3099 21.2354 6.2178 H 1 0QG 0.0238
44
+ 32 H8 -7.8804 22.1782 6.9243 H 1 0QG 0.0238
45
+ 33 H9 -6.6134 23.3255 6.3719 H 1 0QG 0.0238
46
+ 34 H10 -6.2273 22.0948 7.6221 H 1 0QG 0.0238
47
+ 35 H11 -6.9198 20.8816 3.5391 H 1 0QG 0.0238
48
+ 36 H12 -7.0251 22.6171 3.9902 H 1 0QG 0.0238
49
+ 37 H13 -8.2859 21.4659 4.5485 H 1 0QG 0.0238
50
+ 38 H14 -6.7074 16.7117 3.3765 H 1 0QG 0.0642
51
+ 39 H15 -6.8494 17.2229 0.9830 H 1 0QG 0.1208
52
+ 40 H16 -7.9370 19.5625 1.9066 H 1 0QG 0.2155
53
+ 41 H17 -8.9111 15.9721 3.6790 H 1 0QG 0.0291
54
+ 42 H18 -9.0604 16.5118 1.9723 H 1 0QG 0.0291
55
+ 43 H19 -10.7191 17.5633 3.7235 H 1 0QG 0.0285
56
+ 44 H20 -9.8476 18.6915 2.6306 H 1 0QG 0.0285
57
+ 45 H21 -9.2938 19.5641 4.7921 H 1 0QG 0.0522
58
+ 46 H22 -9.1730 17.9254 5.5177 H 1 0QG 0.0522
59
+ 47 H23 -4.9894 18.0168 2.0114 H 1 0QG 0.2059
60
+ 48 H24 -5.7655 19.2845 2.7185 H 1 0QG 0.2059
61
+ 49 H25 -5.6743 19.3846 -0.1062 H 1 0QG 0.1028
62
+ 50 H26 -6.4581 21.2016 1.5957 H 1 0QG 0.0371
63
+ 51 H27 -6.0922 21.5619 -0.8270 H 1 0QG 0.0268
64
+ 52 H28 -4.3514 21.8736 -0.5121 H 1 0QG 0.0268
65
+ 53 H29 -4.4985 21.0214 3.1014 H 1 0QG 0.0235
66
+ 54 H30 -4.6665 22.6787 2.4295 H 1 0QG 0.0235
67
+ 55 H31 -3.4263 21.5618 1.7654 H 1 0QG 0.0235
68
+ 56 H32 -5.5943 23.9671 -0.8363 H 1 0QG 0.0230
69
+ 57 H33 -4.9488 23.8487 0.8358 H 1 0QG 0.0230
70
+ 58 H34 -6.6896 23.5370 0.5208 H 1 0QG 0.0230
71
+ @<TRIPOS>BOND
72
+ 1 1 2 1
73
+ 2 2 3 1
74
+ 3 2 7 1
75
+ 4 3 4 1
76
+ 5 3 5 1
77
+ 6 3 6 1
78
+ 7 7 8 2
79
+ 8 7 9 am
80
+ 9 9 10 1
81
+ 10 9 15 1
82
+ 11 10 11 1
83
+ 12 10 13 1
84
+ 13 11 12 1
85
+ 14 11 16 1
86
+ 15 13 14 1
87
+ 16 14 15 1
88
+ 17 16 17 1
89
+ 18 17 18 1
90
+ 19 17 20 1
91
+ 20 18 19 ar
92
+ 21 18 24 ar
93
+ 22 20 21 1
94
+ 23 20 22 1
95
+ 24 21 23 1
96
+ 25 1 25 1
97
+ 26 1 26 1
98
+ 27 1 27 1
99
+ 28 2 28 1
100
+ 29 4 29 1
101
+ 30 4 30 1
102
+ 31 4 31 1
103
+ 32 5 32 1
104
+ 33 5 33 1
105
+ 34 5 34 1
106
+ 35 6 35 1
107
+ 36 6 36 1
108
+ 37 6 37 1
109
+ 38 10 38 1
110
+ 39 11 39 1
111
+ 40 12 40 1
112
+ 41 13 41 1
113
+ 42 13 42 1
114
+ 43 14 43 1
115
+ 44 14 44 1
116
+ 45 15 45 1
117
+ 46 15 46 1
118
+ 47 16 47 1
119
+ 48 16 48 1
120
+ 49 17 49 1
121
+ 50 20 50 1
122
+ 51 21 51 1
123
+ 52 21 52 1
124
+ 53 22 53 1
125
+ 54 22 54 1
126
+ 55 22 55 1
127
+ 56 23 56 1
128
+ 57 23 57 1
129
+ 58 23 58 1
130
+ @<TRIPOS>SUBSTRUCTURE
131
+ 1 0QG 1
132
+
2ajb/2ajb_ligand.sdf ADDED
@@ -0,0 +1,124 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2ajb_ligand
2
+ -I-interpret-
3
+
4
+ 59 59 0 0 0 0 0 0 0 0999 V2000
5
+ -6.0990 19.4950 7.2280 N 0 3 0 0 0
6
+ -6.8320 19.8800 6.0270 C 0 0 0 0 0
7
+ -6.3920 21.3060 5.6060 C 0 0 0 0 0
8
+ -4.8890 21.4830 5.3160 C 0 0 0 0 0
9
+ -6.8080 22.2970 6.7100 C 0 0 0 0 0
10
+ -7.2150 21.5880 4.3290 C 0 0 0 0 0
11
+ -6.5460 18.8790 4.9000 C 0 0 0 0 0
12
+ -5.4100 18.4980 4.6830 O 0 0 0 0 0
13
+ -7.5900 18.4360 4.1840 N 0 0 0 0 0
14
+ -7.4440 17.4730 3.0800 C 0 0 0 0 0
15
+ -6.9690 18.0450 1.7040 C 0 0 0 0 0
16
+ -7.8330 18.8560 1.2800 O 0 0 0 0 0
17
+ -8.8310 16.8330 2.9990 C 0 0 0 0 0
18
+ -9.7300 17.9440 3.4290 C 0 0 0 0 0
19
+ -8.9960 18.5210 4.6100 C 0 0 0 0 0
20
+ -5.6850 18.7340 1.8780 N 0 3 0 0 0
21
+ -5.1680 19.6300 0.8390 C 0 0 0 0 0
22
+ -3.6640 19.4320 0.6520 C 0 0 0 0 0
23
+ -2.9500 19.3300 1.6720 O 0 0 0 0 0
24
+ -5.4470 21.1160 1.1710 C 0 0 0 0 0
25
+ -5.3680 21.9600 -0.1010 C 0 0 0 0 0
26
+ -4.4400 21.6300 2.1870 C 0 0 0 0 0
27
+ -5.6710 23.4290 0.1200 C 0 0 0 0 0
28
+ -3.2190 19.3800 -0.5140 O 0 0 0 0 0
29
+ -6.2935 20.1642 7.9728 H 0 0 0 0 0
30
+ -6.3938 18.5635 7.5208 H 0 0 0 0 0
31
+ -5.0990 19.4891 7.0273 H 0 0 0 0 0
32
+ -7.9032 19.8764 6.2283 H 0 0 0 0 0
33
+ -4.5868 20.7869 4.5335 H 0 0 0 0 0
34
+ -4.7017 22.5051 4.9870 H 0 0 0 0 0
35
+ -4.3191 21.2817 6.2231 H 0 0 0 0 0
36
+ -6.6196 23.3159 6.3717 H 0 0 0 0 0
37
+ -7.8695 22.1746 6.9251 H 0 0 0 0 0
38
+ -6.2281 22.0991 7.6115 H 0 0 0 0 0
39
+ -8.2759 21.4667 4.5479 H 0 0 0 0 0
40
+ -7.0260 22.6080 3.9944 H 0 0 0 0 0
41
+ -6.9216 20.8875 3.5471 H 0 0 0 0 0
42
+ -6.6319 16.7774 3.2915 H 0 0 0 0 0
43
+ -6.8440 17.2338 0.9868 H 0 0 0 0 0
44
+ -7.5487 19.2119 0.4350 H 0 0 0 0 0
45
+ -8.9261 15.9435 3.6218 H 0 0 0 0 0
46
+ -9.0677 16.4550 2.0044 H 0 0 0 0 0
47
+ -10.7366 17.6067 3.6759 H 0 0 0 0 0
48
+ -9.9114 18.6750 2.6411 H 0 0 0 0 0
49
+ -9.3082 19.5369 4.8519 H 0 0 0 0 0
50
+ -9.1938 17.9858 5.5387 H 0 0 0 0 0
51
+ -5.0005 17.9789 1.9190 H 0 0 0 0 0
52
+ -5.8367 19.3447 2.6808 H 0 0 0 0 0
53
+ -5.6884 19.3770 -0.0847 H 0 0 0 0 0
54
+ -3.5010 19.3986 2.4551 H 0 0 0 0 0
55
+ -6.4484 21.1940 1.5944 H 0 0 0 0 0
56
+ -6.1158 21.5744 -0.7940 H 0 0 0 0 0
57
+ -4.3461 21.8913 -0.4739 H 0 0 0 0 0
58
+ -4.5153 21.0412 3.1012 H 0 0 0 0 0
59
+ -3.4340 21.5400 1.7771 H 0 0 0 0 0
60
+ -4.6511 22.6761 2.4087 H 0 0 0 0 0
61
+ -6.6805 23.5347 0.5172 H 0 0 0 0 0
62
+ -4.9548 23.8437 0.8294 H 0 0 0 0 0
63
+ -5.5947 23.9611 -0.8283 H 0 0 0 0 0
64
+ 1 2 1 0 0 0
65
+ 2 3 1 0 0 0
66
+ 2 7 1 0 0 0
67
+ 3 4 1 0 0 0
68
+ 3 5 1 0 0 0
69
+ 3 6 1 0 0 0
70
+ 7 8 2 0 0 0
71
+ 7 9 1 0 0 0
72
+ 9 10 1 0 0 0
73
+ 9 15 1 0 0 0
74
+ 10 11 1 0 0 0
75
+ 10 13 1 0 0 0
76
+ 11 12 1 0 0 0
77
+ 11 16 1 0 0 0
78
+ 13 14 1 0 0 0
79
+ 14 15 1 0 0 0
80
+ 16 17 1 0 0 0
81
+ 17 18 1 0 0 0
82
+ 17 20 1 0 0 0
83
+ 18 19 1 0 0 0
84
+ 18 24 2 0 0 0
85
+ 20 21 1 0 0 0
86
+ 20 22 1 0 0 0
87
+ 21 23 1 0 0 0
88
+ 1 25 1 0 0 0
89
+ 1 26 1 0 0 0
90
+ 1 27 1 0 0 0
91
+ 2 28 1 0 0 0
92
+ 4 29 1 0 0 0
93
+ 4 30 1 0 0 0
94
+ 4 31 1 0 0 0
95
+ 5 32 1 0 0 0
96
+ 5 33 1 0 0 0
97
+ 5 34 1 0 0 0
98
+ 6 35 1 0 0 0
99
+ 6 36 1 0 0 0
100
+ 6 37 1 0 0 0
101
+ 10 38 1 0 0 0
102
+ 11 39 1 0 0 0
103
+ 12 40 1 0 0 0
104
+ 13 41 1 0 0 0
105
+ 13 42 1 0 0 0
106
+ 14 43 1 0 0 0
107
+ 14 44 1 0 0 0
108
+ 15 45 1 0 0 0
109
+ 15 46 1 0 0 0
110
+ 16 47 1 0 0 0
111
+ 16 48 1 0 0 0
112
+ 17 49 1 0 0 0
113
+ 19 50 1 0 0 0
114
+ 20 51 1 0 0 0
115
+ 21 52 1 0 0 0
116
+ 21 53 1 0 0 0
117
+ 22 54 1 0 0 0
118
+ 22 55 1 0 0 0
119
+ 22 56 1 0 0 0
120
+ 23 57 1 0 0 0
121
+ 23 58 1 0 0 0
122
+ 23 59 1 0 0 0
123
+ M END
124
+ $$$$
2ajb/2ajb_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2ajb/2ajb_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2an5/2an5_ligand.mol2 ADDED
@@ -0,0 +1,69 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:54 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2an5_ligand
7
+ 26 27 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 OAB 29.4990 46.3790 17.6890 O.3 1 TTL -0.3749
14
+ 2 CAL 28.6720 45.3280 18.1970 C.3 1 TTL 0.1291
15
+ 3 CAJ 28.1850 44.4470 17.0440 C.ar 1 TTL -0.0074
16
+ 4 CAF 27.7580 45.0510 15.8650 C.ar 1 TTL -0.0642
17
+ 5 CAD 27.2590 44.2820 14.8200 C.ar 1 TTL -0.0754
18
+ 6 CAC 27.1880 42.8970 14.9580 C.ar 1 TTL -0.0755
19
+ 7 CAE 27.6160 42.2970 16.1350 C.ar 1 TTL -0.0668
20
+ 8 CAI 28.1190 43.0610 17.1850 C.ar 1 TTL -0.0382
21
+ 9 CAG 28.6160 42.3150 18.4270 C.3 1 TTL -0.0162
22
+ 10 CAH 28.7050 43.2460 19.6360 C.3 1 TTL 0.0031
23
+ 11 CAK 29.4420 44.5370 19.2620 C.3 1 TTL 0.0125
24
+ 12 NAA 29.6170 45.3720 20.4560 N.4 1 TTL 0.2240
25
+ 13 H1 29.7977 46.9217 18.4093 H 1 TTL 0.2130
26
+ 14 H2 27.7901 45.7766 18.6776 H 1 TTL 0.0800
27
+ 15 H3 27.8150 46.1285 15.7609 H 1 TTL 0.0538
28
+ 16 H4 26.9272 44.7566 13.9036 H 1 TTL 0.0541
29
+ 17 H5 26.7996 42.2896 14.1485 H 1 TTL 0.0541
30
+ 18 H6 27.5578 41.2195 16.2378 H 1 TTL 0.0537
31
+ 19 H7 29.6135 41.8999 18.2204 H 1 TTL 0.0413
32
+ 20 H8 27.9183 41.4961 18.6561 H 1 TTL 0.0413
33
+ 21 H9 29.2506 42.7385 20.4451 H 1 TTL 0.0343
34
+ 22 H10 27.6895 43.4943 19.9780 H 1 TTL 0.0343
35
+ 23 H11 30.4315 44.2737 18.8601 H 1 TTL 0.0899
36
+ 24 H12 30.1019 46.2194 20.2052 H 1 TTL 0.1999
37
+ 25 H13 30.1554 44.8676 21.1428 H 1 TTL 0.1999
38
+ 26 H14 28.7140 45.6027 20.8400 H 1 TTL 0.1999
39
+ @<TRIPOS>BOND
40
+ 1 1 2 1
41
+ 2 2 3 1
42
+ 3 2 11 1
43
+ 4 3 4 ar
44
+ 5 3 8 ar
45
+ 6 4 5 ar
46
+ 7 5 6 ar
47
+ 8 6 7 ar
48
+ 9 7 8 ar
49
+ 10 8 9 1
50
+ 11 9 10 1
51
+ 12 10 11 1
52
+ 13 11 12 1
53
+ 14 1 13 1
54
+ 15 2 14 1
55
+ 16 4 15 1
56
+ 17 5 16 1
57
+ 18 6 17 1
58
+ 19 7 18 1
59
+ 20 9 19 1
60
+ 21 9 20 1
61
+ 22 10 21 1
62
+ 23 10 22 1
63
+ 24 11 23 1
64
+ 25 12 24 1
65
+ 26 12 25 1
66
+ 27 12 26 1
67
+ @<TRIPOS>SUBSTRUCTURE
68
+ 1 TTL 1
69
+
2an5/2an5_ligand.sdf ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2an5_ligand
2
+ -I-interpret-
3
+
4
+ 26 27 0 0 0 0 0 0 0 0999 V2000
5
+ 29.4990 46.3790 17.6890 O 0 0 0 0 0
6
+ 28.6720 45.3280 18.1970 C 0 0 0 0 0
7
+ 28.1850 44.4470 17.0440 C 0 0 0 0 0
8
+ 27.7580 45.0510 15.8650 C 0 0 0 0 0
9
+ 27.2590 44.2820 14.8200 C 0 0 0 0 0
10
+ 27.1880 42.8970 14.9580 C 0 0 0 0 0
11
+ 27.6160 42.2970 16.1350 C 0 0 0 0 0
12
+ 28.1190 43.0610 17.1850 C 0 0 0 0 0
13
+ 28.6160 42.3150 18.4270 C 0 0 0 0 0
14
+ 28.7050 43.2460 19.6360 C 0 0 0 0 0
15
+ 29.4420 44.5370 19.2620 C 0 0 0 0 0
16
+ 29.6170 45.3720 20.4560 N 0 3 0 0 0
17
+ 29.0146 46.8722 17.0229 H 0 0 0 0 0
18
+ 27.7863 45.7426 18.6784 H 0 0 0 0 0
19
+ 27.8153 46.1345 15.7604 H 0 0 0 0 0
20
+ 26.9254 44.7592 13.8985 H 0 0 0 0 0
21
+ 26.7975 42.2862 14.1441 H 0 0 0 0 0
22
+ 27.5574 41.2135 16.2383 H 0 0 0 0 0
23
+ 29.6105 41.9200 18.2195 H 0 0 0 0 0
24
+ 27.9117 41.5153 18.6562 H 0 0 0 0 0
25
+ 29.2524 42.7424 20.4328 H 0 0 0 0 0
26
+ 27.6970 43.4955 19.9673 H 0 0 0 0 0
27
+ 30.4146 44.2639 18.8528 H 0 0 0 0 0
28
+ 30.1077 46.2291 20.2011 H 0 0 0 0 0
29
+ 28.7027 45.6047 20.8437 H 0 0 0 0 0
30
+ 30.1618 44.8605 21.1502 H 0 0 0 0 0
31
+ 1 2 1 0 0 0
32
+ 2 3 1 0 0 0
33
+ 2 11 1 0 0 0
34
+ 3 4 4 0 0 0
35
+ 3 8 4 0 0 0
36
+ 4 5 4 0 0 0
37
+ 5 6 4 0 0 0
38
+ 6 7 4 0 0 0
39
+ 7 8 4 0 0 0
40
+ 8 9 1 0 0 0
41
+ 9 10 1 0 0 0
42
+ 10 11 1 0 0 0
43
+ 11 12 1 0 0 0
44
+ 1 13 1 0 0 0
45
+ 2 14 1 0 0 0
46
+ 4 15 1 0 0 0
47
+ 5 16 1 0 0 0
48
+ 6 17 1 0 0 0
49
+ 7 18 1 0 0 0
50
+ 9 19 1 0 0 0
51
+ 9 20 1 0 0 0
52
+ 10 21 1 0 0 0
53
+ 10 22 1 0 0 0
54
+ 11 23 1 0 0 0
55
+ 12 24 1 0 0 0
56
+ 12 25 1 0 0 0
57
+ 12 26 1 0 0 0
58
+ M END
59
+ $$$$
2an5/2an5_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2an5/2an5_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2buv/2buv_ligand.mol2 ADDED
@@ -0,0 +1,48 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:53 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2buv_ligand
7
+ 16 16 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 12.1990 -13.9010 41.4500 C.ar 1 DHB -0.0099
14
+ 2 C2 11.0860 -14.0810 42.2540 C.ar 1 DHB -0.0276
15
+ 3 C3 9.8260 -13.7250 41.7910 C.ar 1 DHB 0.1197
16
+ 4 O3 8.7140 -13.9070 42.6010 O.3 1 DHB -0.3362
17
+ 5 C4 9.6810 -13.1840 40.5280 C.ar 1 DHB 0.1194
18
+ 6 O4 8.4270 -12.8270 40.0750 O.3 1 DHB -0.3347
19
+ 7 C5 10.7930 -12.9990 39.7170 C.ar 1 DHB -0.0375
20
+ 8 C6 12.0530 -13.3620 40.1760 C.ar 1 DHB -0.0674
21
+ 9 C 13.5210 -14.2720 41.9400 C.2 1 DHB 0.0531
22
+ 10 O1 13.9950 -13.6890 42.9500 O.co2 1 DHB -0.5637
23
+ 11 O2 14.1970 -15.1670 41.3600 O.co2 1 DHB -0.5637
24
+ 12 H1 11.1985 -14.5008 43.2471 H 1 DHB 0.0540
25
+ 13 H2 7.9363 -13.6157 42.1395 H 1 DHB 0.2442
26
+ 14 H3 8.4978 -12.4737 39.1959 H 1 DHB 0.2455
27
+ 15 H4 10.6780 -12.5720 38.7273 H 1 DHB 0.0518
28
+ 16 H5 12.9215 -13.2253 39.5419 H 1 DHB 0.0531
29
+ @<TRIPOS>BOND
30
+ 1 1 2 ar
31
+ 2 1 8 ar
32
+ 3 1 9 1
33
+ 4 2 3 ar
34
+ 5 3 4 1
35
+ 6 3 5 ar
36
+ 7 5 6 1
37
+ 8 5 7 ar
38
+ 9 7 8 ar
39
+ 10 9 10 ar
40
+ 11 9 11 ar
41
+ 12 2 12 1
42
+ 13 4 13 1
43
+ 14 6 14 1
44
+ 15 7 15 1
45
+ 16 8 16 1
46
+ @<TRIPOS>SUBSTRUCTURE
47
+ 1 DHB 1
48
+
2buv/2buv_ligand.sdf ADDED
@@ -0,0 +1,40 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2buv_ligand
2
+ -I-interpret-
3
+
4
+ 17 17 0 0 0 0 0 0 0 0999 V2000
5
+ 12.1990 -13.9010 41.4500 C 0 0 0 0 0
6
+ 11.0860 -14.0810 42.2540 C 0 0 0 0 0
7
+ 9.8260 -13.7250 41.7910 C 0 0 0 0 0
8
+ 8.7140 -13.9070 42.6010 O 0 0 0 0 0
9
+ 9.6810 -13.1840 40.5280 C 0 0 0 0 0
10
+ 8.4270 -12.8270 40.0750 O 0 0 0 0 0
11
+ 10.7930 -12.9990 39.7170 C 0 0 0 0 0
12
+ 12.0530 -13.3620 40.1760 C 0 0 0 0 0
13
+ 13.5210 -14.2720 41.9400 C 0 0 0 0 0
14
+ 13.9950 -13.6890 42.9500 O 0 0 0 0 0
15
+ 14.1970 -15.1670 41.3600 O 0 0 0 0 0
16
+ 11.1991 -14.5031 43.2526 H 0 0 0 0 0
17
+ 7.9282 -13.6127 42.1347 H 0 0 0 0 0
18
+ 8.4985 -12.4700 39.1867 H 0 0 0 0 0
19
+ 10.6774 -12.5696 38.7218 H 0 0 0 0 0
20
+ 12.9263 -13.2246 39.5384 H 0 0 0 0 0
21
+ 13.6989 -15.5099 40.6144 H 0 0 0 0 0
22
+ 1 2 4 0 0 0
23
+ 1 8 4 0 0 0
24
+ 1 9 1 0 0 0
25
+ 2 3 4 0 0 0
26
+ 3 4 1 0 0 0
27
+ 3 5 4 0 0 0
28
+ 5 6 1 0 0 0
29
+ 5 7 4 0 0 0
30
+ 7 8 4 0 0 0
31
+ 9 10 2 0 0 0
32
+ 9 11 1 0 0 0
33
+ 2 12 1 0 0 0
34
+ 4 13 1 0 0 0
35
+ 6 14 1 0 0 0
36
+ 7 15 1 0 0 0
37
+ 8 16 1 0 0 0
38
+ 11 17 1 0 0 0
39
+ M END
40
+ $$$$
2buv/2buv_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2buv/2buv_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2ccs/2ccs_ligand.mol2 ADDED
@@ -0,0 +1,90 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:54 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2ccs_ligand
7
+ 36 38 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 CL 33.4180 12.4120 23.0680 Cl 1 4BH -0.0887
14
+ 2 C1 31.8580 11.7320 23.5930 C.ar 1 4BH 0.0542
15
+ 3 C2 30.7280 11.9710 22.8700 C.ar 1 4BH 0.0917
16
+ 4 O2 30.8540 12.7170 21.6860 O.3 1 4BH -0.3360
17
+ 5 C3 29.4780 11.4760 23.2290 C.ar 1 4BH -0.0057
18
+ 6 C4 29.4140 10.7440 24.4030 C.ar 1 4BH 0.0886
19
+ 7 O4 28.1680 10.2570 24.8080 O.3 1 4BH -0.3345
20
+ 8 C5 31.8220 10.9560 24.7300 C.ar 1 4BH -0.0580
21
+ 9 C6 30.5660 10.4780 25.1420 C.ar 1 4BH 0.0196
22
+ 10 C7 30.4910 9.6030 26.3430 C.2 1 4BH 0.0909
23
+ 11 N1 29.6900 9.6490 27.3800 N.pl3 1 4BH -0.2311
24
+ 12 N2 29.9620 8.6100 28.1630 N.2 1 4BH -0.2302
25
+ 13 C8 30.9230 7.8140 27.6910 C.2 1 4BH 0.0156
26
+ 14 C9 31.2860 8.4410 26.4960 C.2 1 4BH 0.0567
27
+ 15 N3 32.1990 7.8090 25.6810 N.pl3 1 4BH -0.3156
28
+ 16 C11 31.8170 7.3560 24.3430 C.3 1 4BH 0.0604
29
+ 17 C12 32.9930 7.1640 23.3710 C.3 1 4BH -0.0146
30
+ 18 C15 33.4830 7.3880 26.2540 C.3 1 4BH 0.0604
31
+ 19 C14 34.6030 7.1890 25.2260 C.3 1 4BH -0.0146
32
+ 20 N4 34.1340 6.4390 24.0180 N.4 1 4BH 0.2296
33
+ 21 H1 30.0002 12.8117 21.2803 H 1 4BH 0.2481
34
+ 22 H2 28.5988 11.6543 22.6205 H 1 4BH 0.0457
35
+ 23 H3 27.5719 10.9850 24.9385 H 1 4BH 0.2489
36
+ 24 H4 32.7243 10.7236 25.2840 H 1 4BH 0.0541
37
+ 25 H5 28.9731 10.3670 27.5574 H 1 4BH 0.2450
38
+ 26 H6 31.3251 6.9015 28.1287 H 1 4BH 0.0619
39
+ 27 H7 31.1332 8.1014 23.9108 H 1 4BH 0.0554
40
+ 28 H8 31.2943 6.3933 24.4431 H 1 4BH 0.0554
41
+ 29 H9 33.3427 8.1513 23.0350 H 1 4BH 0.0832
42
+ 30 H10 32.6473 6.5827 22.5035 H 1 4BH 0.0832
43
+ 31 H11 33.3279 6.4355 26.7819 H 1 4BH 0.0554
44
+ 32 H12 33.8076 8.1562 26.9713 H 1 4BH 0.0554
45
+ 33 H13 35.4210 6.6249 25.6978 H 1 4BH 0.0832
46
+ 34 H14 34.9727 8.1754 24.9093 H 1 4BH 0.0832
47
+ 35 H15 34.8935 6.3585 23.3602 H 1 4BH 0.2015
48
+ 36 H16 33.8300 5.5186 24.2946 H 1 4BH 0.2015
49
+ @<TRIPOS>BOND
50
+ 1 1 2 1
51
+ 2 2 3 ar
52
+ 3 2 8 ar
53
+ 4 3 4 1
54
+ 5 3 5 ar
55
+ 6 5 6 ar
56
+ 7 6 7 1
57
+ 8 6 9 ar
58
+ 9 8 9 ar
59
+ 10 9 10 1
60
+ 11 10 11 1
61
+ 12 10 14 2
62
+ 13 11 12 1
63
+ 14 12 13 2
64
+ 15 13 14 1
65
+ 16 14 15 1
66
+ 17 15 16 1
67
+ 18 15 18 1
68
+ 19 16 17 1
69
+ 20 17 20 1
70
+ 21 18 19 1
71
+ 22 19 20 1
72
+ 23 4 21 1
73
+ 24 5 22 1
74
+ 25 7 23 1
75
+ 26 8 24 1
76
+ 27 11 25 1
77
+ 28 13 26 1
78
+ 29 16 27 1
79
+ 30 16 28 1
80
+ 31 17 29 1
81
+ 32 17 30 1
82
+ 33 18 31 1
83
+ 34 18 32 1
84
+ 35 19 33 1
85
+ 36 19 34 1
86
+ 37 20 35 1
87
+ 38 20 36 1
88
+ @<TRIPOS>SUBSTRUCTURE
89
+ 1 4BH 1
90
+
2ccs/2ccs_ligand.sdf ADDED
@@ -0,0 +1,78 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2ccs_ligand
2
+ -I-interpret-
3
+
4
+ 35 37 0 0 0 0 0 0 0 0999 V2000
5
+ 33.4180 12.4120 23.0680 Cl 0 0 0 0 0
6
+ 31.8580 11.7320 23.5930 C 0 0 0 0 0
7
+ 30.7280 11.9710 22.8700 C 0 0 0 0 0
8
+ 30.8540 12.7170 21.6860 O 0 0 0 0 0
9
+ 29.4780 11.4760 23.2290 C 0 0 0 0 0
10
+ 29.4140 10.7440 24.4030 C 0 0 0 0 0
11
+ 28.1680 10.2570 24.8080 O 0 0 0 0 0
12
+ 31.8220 10.9560 24.7300 C 0 0 0 0 0
13
+ 30.5660 10.4780 25.1420 C 0 0 0 0 0
14
+ 30.4910 9.6030 26.3430 C 0 0 0 0 0
15
+ 29.6900 9.6490 27.3800 N 0 0 0 0 0
16
+ 29.9620 8.6100 28.1630 N 0 0 0 0 0
17
+ 30.9230 7.8140 27.6910 C 0 0 0 0 0
18
+ 31.2860 8.4410 26.4960 C 0 0 0 0 0
19
+ 32.1990 7.8090 25.6810 N 0 0 0 0 0
20
+ 31.8170 7.3560 24.3430 C 0 0 0 0 0
21
+ 32.9930 7.1640 23.3710 C 0 0 0 0 0
22
+ 33.4830 7.3880 26.2540 C 0 0 0 0 0
23
+ 34.6030 7.1890 25.2260 C 0 0 0 0 0
24
+ 34.1340 6.4390 24.0180 N 0 3 0 0 0
25
+ 29.9912 12.8127 21.2761 H 0 0 0 0 0
26
+ 28.5939 11.6553 22.6172 H 0 0 0 0 0
27
+ 28.2672 9.7718 25.6304 H 0 0 0 0 0
28
+ 32.7293 10.7223 25.2871 H 0 0 0 0 0
29
+ 31.3254 6.9006 28.1291 H 0 0 0 0 0
30
+ 31.1757 8.1277 23.9173 H 0 0 0 0 0
31
+ 31.3402 6.3829 24.4610 H 0 0 0 0 0
32
+ 33.3441 8.1473 23.0581 H 0 0 0 0 0
33
+ 32.6457 6.5719 22.5243 H 0 0 0 0 0
34
+ 33.3169 6.4243 26.7355 H 0 0 0 0 0
35
+ 33.8064 8.1805 26.9289 H 0 0 0 0 0
36
+ 35.3976 6.6106 25.6974 H 0 0 0 0 0
37
+ 34.9461 8.1720 24.9032 H 0 0 0 0 0
38
+ 34.9028 6.3635 23.3520 H 0 0 0 0 0
39
+ 33.8222 5.5101 24.3014 H 0 0 0 0 0
40
+ 1 2 1 0 0 0
41
+ 2 3 4 0 0 0
42
+ 2 8 4 0 0 0
43
+ 3 4 1 0 0 0
44
+ 3 5 4 0 0 0
45
+ 5 6 4 0 0 0
46
+ 6 7 1 0 0 0
47
+ 6 9 4 0 0 0
48
+ 8 9 4 0 0 0
49
+ 9 10 1 0 0 0
50
+ 10 11 4 0 0 0
51
+ 10 14 4 0 0 0
52
+ 11 12 4 0 0 0
53
+ 12 13 4 0 0 0
54
+ 13 14 4 0 0 0
55
+ 14 15 1 0 0 0
56
+ 15 16 1 0 0 0
57
+ 15 18 1 0 0 0
58
+ 16 17 1 0 0 0
59
+ 17 20 1 0 0 0
60
+ 18 19 1 0 0 0
61
+ 19 20 1 0 0 0
62
+ 4 21 1 0 0 0
63
+ 5 22 1 0 0 0
64
+ 7 23 1 0 0 0
65
+ 8 24 1 0 0 0
66
+ 13 25 1 0 0 0
67
+ 16 26 1 0 0 0
68
+ 16 27 1 0 0 0
69
+ 17 28 1 0 0 0
70
+ 17 29 1 0 0 0
71
+ 18 30 1 0 0 0
72
+ 18 31 1 0 0 0
73
+ 19 32 1 0 0 0
74
+ 19 33 1 0 0 0
75
+ 20 34 1 0 0 0
76
+ 20 35 1 0 0 0
77
+ M END
78
+ $$$$
2ccs/2ccs_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2ccs/2ccs_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2fqy/2fqy_ligand.mol2 ADDED
@@ -0,0 +1,82 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:54 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2fqy_ligand
7
+ 32 34 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 O5 31.3630 62.3670 13.1940 O.3 1 ADN -0.3924
14
+ 2 C5 31.0520 61.0970 13.7430 C.3 1 ADN 0.0730
15
+ 3 C4 31.9130 60.0250 13.0660 C.3 1 ADN 0.1135
16
+ 4 O4 31.7390 60.0320 11.6080 O.3 1 ADN -0.3368
17
+ 5 C3 33.4420 60.2370 13.3240 C.3 1 ADN 0.1146
18
+ 6 O3 33.8650 59.7290 14.6100 O.3 1 ADN -0.3864
19
+ 7 C2 34.0280 59.4720 12.1150 C.3 1 ADN 0.1385
20
+ 8 O2 34.0090 58.0480 12.3610 O.3 1 ADN -0.3836
21
+ 9 C1 33.0530 59.8380 10.9880 C.3 1 ADN 0.2010
22
+ 10 N9 33.4930 61.0720 10.2890 N.pl3 1 ADN -0.1919
23
+ 11 C8 33.1090 62.3770 10.5520 C.2 1 ADN 0.1123
24
+ 12 N7 33.6560 63.2010 9.7010 N.2 1 ADN -0.2958
25
+ 13 C5 34.4050 62.4900 8.8310 C.ar 1 ADN 0.1045
26
+ 14 C6 35.1950 62.8230 7.7190 C.ar 1 ADN 0.1298
27
+ 15 N6 35.3940 64.1540 7.3880 N.pl3 1 ADN -0.3152
28
+ 16 N1 35.7570 61.8260 7.0110 N.ar 1 ADN -0.2698
29
+ 17 C2 35.6690 60.5280 7.4000 C.ar 1 ADN 0.0533
30
+ 18 N3 34.9810 60.1740 8.4660 N.ar 1 ADN -0.2714
31
+ 19 C4 34.3200 61.1130 9.1930 C.ar 1 ADN 0.1613
32
+ 20 H1 32.2819 62.5579 13.3411 H 1 ADN 0.2095
33
+ 21 H2 29.9882 60.8743 13.5733 H 1 ADN 0.0584
34
+ 22 H3 31.2573 61.1041 14.8236 H 1 ADN 0.0584
35
+ 23 H4 31.6125 59.0444 13.4635 H 1 ADN 0.0647
36
+ 24 H5 33.7058 61.3036 13.2723 H 1 ADN 0.0648
37
+ 25 H6 33.3878 60.1767 15.2986 H 1 ADN 0.2100
38
+ 26 H7 35.0525 59.8003 11.8859 H 1 ADN 0.0676
39
+ 27 H8 34.3717 57.5932 11.6100 H 1 ADN 0.2101
40
+ 28 H9 33.0018 59.0148 10.2602 H 1 ADN 0.0996
41
+ 29 H10 32.4414 62.6745 11.3593 H 1 ADN 0.1349
42
+ 30 H11 35.9731 64.4009 6.5728 H 1 ADN 0.1820
43
+ 31 H12 34.9628 64.8963 7.9572 H 1 ADN 0.1820
44
+ 32 H13 36.1765 59.7657 6.8200 H 1 ADN 0.0996
45
+ @<TRIPOS>BOND
46
+ 1 1 2 1
47
+ 2 2 3 1
48
+ 3 3 4 1
49
+ 4 3 5 1
50
+ 5 4 9 1
51
+ 6 5 6 1
52
+ 7 5 7 1
53
+ 8 7 8 1
54
+ 9 7 9 1
55
+ 10 9 10 1
56
+ 11 10 11 1
57
+ 12 10 19 1
58
+ 13 11 12 2
59
+ 14 12 13 1
60
+ 15 13 14 ar
61
+ 16 13 19 ar
62
+ 17 14 15 1
63
+ 18 14 16 ar
64
+ 19 16 17 ar
65
+ 20 17 18 ar
66
+ 21 18 19 ar
67
+ 22 1 20 1
68
+ 23 2 21 1
69
+ 24 2 22 1
70
+ 25 3 23 1
71
+ 26 5 24 1
72
+ 27 6 25 1
73
+ 28 7 26 1
74
+ 29 8 27 1
75
+ 30 9 28 1
76
+ 31 11 29 1
77
+ 32 15 30 1
78
+ 33 15 31 1
79
+ 34 17 32 1
80
+ @<TRIPOS>SUBSTRUCTURE
81
+ 1 ADN 1
82
+
2fqy/2fqy_ligand.sdf ADDED
@@ -0,0 +1,72 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2fqy_ligand
2
+ -I-interpret-
3
+
4
+ 32 34 0 0 0 0 0 0 0 0999 V2000
5
+ 31.3630 62.3670 13.1940 O 0 0 0 0 0
6
+ 31.0520 61.0970 13.7430 C 0 0 0 0 0
7
+ 31.9130 60.0250 13.0660 C 0 0 0 0 0
8
+ 31.7390 60.0320 11.6080 O 0 0 0 0 0
9
+ 33.4420 60.2370 13.3240 C 0 0 0 0 0
10
+ 33.8650 59.7290 14.6100 O 0 0 0 0 0
11
+ 34.0280 59.4720 12.1150 C 0 0 0 0 0
12
+ 34.0090 58.0480 12.3610 O 0 0 0 0 0
13
+ 33.0530 59.8380 10.9880 C 0 0 0 0 0
14
+ 33.4930 61.0720 10.2890 N 0 0 0 0 0
15
+ 33.1090 62.3770 10.5520 C 0 0 0 0 0
16
+ 33.6560 63.2010 9.7010 N 0 0 0 0 0
17
+ 34.4050 62.4900 8.8310 C 0 0 0 0 0
18
+ 35.1950 62.8230 7.7190 C 0 0 0 0 0
19
+ 35.3940 64.1540 7.3880 N 0 0 0 0 0
20
+ 35.7570 61.8260 7.0110 N 0 0 0 0 0
21
+ 35.6690 60.5280 7.4000 C 0 0 0 0 0
22
+ 34.9810 60.1740 8.4660 N 0 0 0 0 0
23
+ 34.3200 61.1130 9.1930 C 0 0 0 0 0
24
+ 30.8237 63.0385 13.6181 H 0 0 0 0 0
25
+ 29.9978 60.8764 13.5755 H 0 0 0 0 0
26
+ 31.2548 61.1039 14.8139 H 0 0 0 0 0
27
+ 31.5799 59.0822 13.4998 H 0 0 0 0 0
28
+ 33.7653 61.2762 13.3848 H 0 0 0 0 0
29
+ 33.4625 60.2517 15.3074 H 0 0 0 0 0
30
+ 35.0649 59.7263 11.8953 H 0 0 0 0 0
31
+ 34.6239 57.8383 13.0678 H 0 0 0 0 0
32
+ 33.0145 59.0472 10.2388 H 0 0 0 0 0
33
+ 32.4408 62.6748 11.3600 H 0 0 0 0 0
34
+ 34.9670 64.8891 7.9517 H 0 0 0 0 0
35
+ 35.9675 64.3985 6.5807 H 0 0 0 0 0
36
+ 36.1794 59.7615 6.8168 H 0 0 0 0 0
37
+ 1 2 1 0 0 0
38
+ 2 3 1 0 0 0
39
+ 3 4 1 0 0 0
40
+ 3 5 1 0 0 0
41
+ 4 9 1 0 0 0
42
+ 5 6 1 0 0 0
43
+ 5 7 1 0 0 0
44
+ 7 8 1 0 0 0
45
+ 7 9 1 0 0 0
46
+ 9 10 1 0 0 0
47
+ 10 11 4 0 0 0
48
+ 10 19 4 0 0 0
49
+ 11 12 4 0 0 0
50
+ 12 13 4 0 0 0
51
+ 13 14 4 0 0 0
52
+ 13 19 4 0 0 0
53
+ 14 15 1 0 0 0
54
+ 14 16 4 0 0 0
55
+ 16 17 4 0 0 0
56
+ 17 18 4 0 0 0
57
+ 18 19 4 0 0 0
58
+ 1 20 1 0 0 0
59
+ 2 21 1 0 0 0
60
+ 2 22 1 0 0 0
61
+ 3 23 1 0 0 0
62
+ 5 24 1 0 0 0
63
+ 6 25 1 0 0 0
64
+ 7 26 1 0 0 0
65
+ 8 27 1 0 0 0
66
+ 9 28 1 0 0 0
67
+ 11 29 1 0 0 0
68
+ 15 30 1 0 0 0
69
+ 15 31 1 0 0 0
70
+ 17 32 1 0 0 0
71
+ M END
72
+ $$$$
2fqy/2fqy_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2fqy/2fqy_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2hmw/2hmw_ligand.mol2 ADDED
@@ -0,0 +1,104 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:55 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2hmw_ligand
7
+ 43 45 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 PG 47.4740 48.5180 19.0160 P.3 1 ATP 0.1879
14
+ 2 O1G 46.0210 48.5910 18.7480 O.co2 1 ATP -0.6091
15
+ 3 O2G 47.8480 46.9780 19.2650 O.co2 1 ATP -0.6091
16
+ 4 O3G 47.8510 49.3770 20.3280 O.co2 1 ATP -0.6091
17
+ 5 PB 48.0380 50.6370 17.4700 P.3 1 ATP 0.3553
18
+ 6 O1B 48.5000 51.4460 18.6260 O.co2 1 ATP -0.5652
19
+ 7 O2B 48.8640 51.0970 16.1690 O.co2 1 ATP -0.5652
20
+ 8 O3B 48.3100 49.0550 17.7270 O.3 1 ATP -0.1546
21
+ 9 PA 45.7650 51.8760 18.2370 P.3 1 ATP 0.3266
22
+ 10 O1A 46.3990 53.2270 18.1740 O.co2 1 ATP -0.5692
23
+ 11 O2A 45.9290 51.2840 19.7300 O.co2 1 ATP -0.5692
24
+ 12 O3A 46.4580 50.8650 17.1660 O.3 1 ATP -0.1171
25
+ 13 N9 42.4670 54.7910 13.9310 N.pl3 1 ATP -0.1919
26
+ 14 C8 42.9280 55.8010 14.7360 C.2 1 ATP 0.1123
27
+ 15 N7 42.1230 56.8250 14.6770 N.2 1 ATP -0.2958
28
+ 16 C5 41.1020 56.5550 13.8270 C.ar 1 ATP 0.1045
29
+ 17 C6 39.9300 57.2520 13.3770 C.ar 1 ATP 0.1298
30
+ 18 N6 39.6620 58.5370 13.7870 N.pl3 1 ATP -0.3152
31
+ 19 N1 39.1040 56.6470 12.5100 N.ar 1 ATP -0.2698
32
+ 20 C2 39.3360 55.4010 12.0850 C.ar 1 ATP 0.0533
33
+ 21 N3 40.4130 54.7060 12.4810 N.ar 1 ATP -0.2714
34
+ 22 C4 41.3000 55.2310 13.3560 C.ar 1 ATP 0.1613
35
+ 23 O5' 44.1820 51.9660 17.8830 O.3 1 ATP -0.2441
36
+ 24 C5' 43.9880 52.8720 16.7920 C.3 1 ATP 0.1131
37
+ 25 C4' 43.8230 52.1000 15.4760 C.3 1 ATP 0.1189
38
+ 26 O4' 42.6450 52.5330 14.7400 O.3 1 ATP -0.3364
39
+ 27 C3' 45.0210 52.3230 14.5470 C.3 1 ATP 0.1149
40
+ 28 O3' 45.2410 51.1530 13.7530 O.3 1 ATP -0.3864
41
+ 29 C2' 44.6160 53.5440 13.7210 C.3 1 ATP 0.1385
42
+ 30 O2' 45.2020 53.5180 12.4100 O.3 1 ATP -0.3836
43
+ 31 C1' 43.0680 53.4700 13.7080 C.3 1 ATP 0.2010
44
+ 32 H1 43.8348 55.7545 15.3372 H 1 ATP 0.1349
45
+ 33 H2 38.8154 59.0185 13.4519 H 1 ATP 0.1820
46
+ 34 H3 40.3079 59.0180 14.4292 H 1 ATP 0.1820
47
+ 35 H4 38.6337 54.9389 11.4007 H 1 ATP 0.0996
48
+ 36 H5 44.8604 53.5375 16.7144 H 1 ATP 0.0648
49
+ 37 H6 43.0844 53.4718 16.9757 H 1 ATP 0.0648
50
+ 38 H7 43.7342 51.0288 15.7098 H 1 ATP 0.0651
51
+ 39 H8 45.9313 52.5405 15.1250 H 1 ATP 0.0648
52
+ 40 H9 44.4669 50.9751 13.2319 H 1 ATP 0.2100
53
+ 41 H10 44.9408 54.4669 14.2238 H 1 ATP 0.0676
54
+ 42 H11 44.9142 52.7375 11.9511 H 1 ATP 0.2101
55
+ 43 H12 42.7371 53.0978 12.7272 H 1 ATP 0.0996
56
+ @<TRIPOS>BOND
57
+ 1 1 2 ar
58
+ 2 1 3 ar
59
+ 3 1 4 ar
60
+ 4 8 1 1
61
+ 5 5 6 ar
62
+ 6 5 7 ar
63
+ 7 5 8 1
64
+ 8 12 5 1
65
+ 9 9 10 ar
66
+ 10 9 11 ar
67
+ 11 9 12 1
68
+ 12 23 9 1
69
+ 13 13 14 1
70
+ 14 13 22 1
71
+ 15 31 13 1
72
+ 16 14 15 2
73
+ 17 16 15 1
74
+ 18 16 17 ar
75
+ 19 22 16 ar
76
+ 20 17 18 1
77
+ 21 17 19 ar
78
+ 22 20 19 ar
79
+ 23 21 20 ar
80
+ 24 22 21 ar
81
+ 25 24 23 1
82
+ 26 25 24 1
83
+ 27 26 25 1
84
+ 28 25 27 1
85
+ 29 26 31 1
86
+ 30 27 28 1
87
+ 31 27 29 1
88
+ 32 29 30 1
89
+ 33 29 31 1
90
+ 34 14 32 1
91
+ 35 18 33 1
92
+ 36 18 34 1
93
+ 37 20 35 1
94
+ 38 24 36 1
95
+ 39 24 37 1
96
+ 40 25 38 1
97
+ 41 27 39 1
98
+ 42 28 40 1
99
+ 43 29 41 1
100
+ 44 30 42 1
101
+ 45 31 43 1
102
+ @<TRIPOS>SUBSTRUCTURE
103
+ 1 ATP 1
104
+