Hugging Face's logo

Datasets:
THU-ATOM
/
PDBbind

Dataset card Files
xet
 Community
linbc20 commited on
Commit
7d66ef1
·
verified ·
1 Parent(s): a1efe5b

Add batch 109

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 1a4r/1a4r_ligand.mol2 +102 -0
  2. 1a4r/1a4r_ligand.sdf +96 -0
  3. 1a4r/1a4r_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1a4r/1a4r_protein_processed_fix.pdb +0 -0
  5. 1esz/1esz_ligand.mol2 +245 -0
  6. 1esz/1esz_ligand.sdf +233 -0
  7. 1esz/1esz_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1esz/1esz_protein_processed_fix.pdb +0 -0
  9. 1hn2/1hn2_ligand.mol2 +70 -0
  10. 1hn2/1hn2_ligand.sdf +60 -0
  11. 1hn2/1hn2_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1hn2/1hn2_protein_processed_fix.pdb +0 -0
  13. 1hs6/1hs6_ligand.mol2 +108 -0
  14. 1hs6/1hs6_ligand.sdf +100 -0
  15. 1hs6/1hs6_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1hs6/1hs6_protein_processed_fix.pdb +0 -0
  17. 1it6/1it6_ligand.mol2 +256 -0
  18. 1it6/1it6_ligand.sdf +250 -0
  19. 1it6/1it6_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1it6/1it6_protein_processed_fix.pdb +0 -0
  21. 1jij/1jij_ligand.mol2 +127 -0
  22. 1jij/1jij_ligand.sdf +119 -0
  23. 1jij/1jij_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1jij/1jij_protein_processed_fix.pdb +0 -0
  25. 1lhf/1lhf_ligand.mol2 +153 -0
  26. 1lhf/1lhf_ligand.sdf +143 -0
  27. 1lhf/1lhf_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1lhf/1lhf_protein_processed_fix.pdb +0 -0
  29. 1li3/1li3_ligand.mol2 +42 -0
  30. 1li3/1li3_ligand.sdf +32 -0
  31. 1li3/1li3_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1li3/1li3_protein_processed_fix.pdb +0 -0
  33. 1m0o/1m0o_ligand.mol2 +96 -0
  34. 1m0o/1m0o_ligand.sdf +94 -0
  35. 1m0o/1m0o_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1m0o/1m0o_protein_processed_fix.pdb +0 -0
  37. 1oqp/1oqp_ligand.mol2 +756 -0
  38. 1oqp/1oqp_ligand.sdf +744 -0
  39. 1oqp/1oqp_protein_esmfold_aligned_tr_fix.pdb +631 -0
  40. 1oqp/1oqp_protein_processed_fix.pdb +0 -0
  41. 1tbz/1tbz_ligand.mol2 +169 -0
  42. 1tbz/1tbz_ligand.sdf +157 -0
  43. 1tbz/1tbz_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 1tbz/1tbz_protein_processed_fix.pdb +0 -0
  45. 2b1r/2b1r_protein_esmfold_aligned_tr_fix.pdb +0 -0
  46. 2b1r/2b1r_protein_processed_fix.pdb +0 -0
  47. 2be2/2be2_ligand.mol2 +110 -0
  48. 2be2/2be2_ligand.sdf +100 -0
  49. 2be2/2be2_protein_esmfold_aligned_tr_fix.pdb +0 -0
  50. 2be2/2be2_protein_processed_fix.pdb +0 -0
1a4r/1a4r_ligand.mol2 ADDED
@@ -0,0 +1,102 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1a4r_ligand
7
+ 42 44 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N3B 102.4860 24.8700 -2.9090 N.am 1 GNH -0.2862
14
+ 2 PB 101.5220 25.8860 -2.4280 P.3 1 GNH 0.2419
15
+ 3 O1B 100.9830 25.4700 -1.0790 O.co2 1 GNH -0.6025
16
+ 4 O2B 100.3500 26.2500 -3.2730 O.co2 1 GNH -0.6025
17
+ 5 O3A 102.4090 27.1490 -2.1360 O.3 1 GNH -0.1413
18
+ 6 PA 102.9800 27.8190 -0.7750 P.3 1 GNH 0.2974
19
+ 7 O1A 103.9320 26.8730 -0.1570 O.co2 1 GNH -0.6125
20
+ 8 O2A 101.8500 28.3180 0.0570 O.co2 1 GNH -0.6125
21
+ 9 O5' 103.7180 29.0170 -1.4980 O.3 1 GNH -0.2475
22
+ 10 C5' 104.8640 28.8490 -2.3670 C.3 1 GNH 0.1128
23
+ 11 C4' 105.9930 29.8990 -2.1000 C.3 1 GNH 0.1189
24
+ 12 O4' 105.4820 31.1830 -2.4390 O.3 1 GNH -0.3363
25
+ 13 C3' 106.4630 30.0620 -0.6570 C.3 1 GNH 0.1150
26
+ 14 O3' 107.8730 30.1930 -0.5940 O.3 1 GNH -0.3864
27
+ 15 C2' 105.7350 31.2660 -0.0960 C.3 1 GNH 0.1387
28
+ 16 O2' 106.2980 31.8890 1.0590 O.3 1 GNH -0.3836
29
+ 17 C1' 105.5820 32.1390 -1.3490 C.3 1 GNH 0.1992
30
+ 18 N9 104.3150 32.9430 -1.5100 N.pl3 1 GNH -0.2101
31
+ 19 C8 103.0000 32.5360 -1.3540 C.2 1 GNH 0.0957
32
+ 20 N7 102.0730 33.4460 -1.5560 N.2 1 GNH -0.3235
33
+ 21 C5 102.8070 34.5960 -1.8890 C.2 1 GNH 0.0926
34
+ 22 C6 102.3660 35.9710 -2.2360 C.2 1 GNH 0.2135
35
+ 23 O6 101.2060 36.3850 -2.3060 O.2 1 GNH -0.4091
36
+ 24 N1 103.4480 36.8880 -2.5220 N.am 1 GNH -0.1839
37
+ 25 C2 104.8390 36.5560 -2.4810 C.2 1 GNH 0.2340
38
+ 26 N2 105.7330 37.5170 -2.7670 N.pl3 1 GNH -0.2807
39
+ 27 N3 105.2800 35.2710 -2.1570 N.2 1 GNH -0.2765
40
+ 28 C4 104.2050 34.3230 -1.8660 C.2 1 GNH 0.1159
41
+ 29 H1 102.1650 23.9586 -3.1665 H 1 GNH 0.1618
42
+ 30 H2 103.4580 25.0953 -2.9763 H 1 GNH 0.1618
43
+ 31 H3 104.5306 28.9505 -3.4103 H 1 GNH 0.0648
44
+ 32 H4 105.2779 27.8419 -2.2106 H 1 GNH 0.0648
45
+ 33 H5 106.8572 29.6421 -2.7302 H 1 GNH 0.0651
46
+ 34 H6 106.1769 29.1711 -0.0788 H 1 GNH 0.0648
47
+ 35 H7 108.1405 30.2929 0.3121 H 1 GNH 0.2100
48
+ 36 H8 104.7318 30.9403 0.2163 H 1 GNH 0.0676
49
+ 37 H9 107.1751 32.1932 0.8575 H 1 GNH 0.2101
50
+ 38 H10 106.4561 32.8002 -1.4424 H 1 GNH 0.0998
51
+ 39 H11 102.7469 31.5134 -1.0779 H 1 GNH 0.1179
52
+ 40 H12 103.2047 37.8264 -2.7673 H 1 GNH 0.2515
53
+ 41 H13 106.7409 37.3058 -2.7451 H 1 GNH 0.1897
54
+ 42 H14 105.4106 38.4650 -3.0082 H 1 GNH 0.1897
55
+ @<TRIPOS>BOND
56
+ 1 2 1 am
57
+ 2 2 3 ar
58
+ 3 2 4 ar
59
+ 4 2 5 1
60
+ 5 5 6 1
61
+ 6 6 7 ar
62
+ 7 6 8 ar
63
+ 8 6 9 1
64
+ 9 9 10 1
65
+ 10 10 11 1
66
+ 11 11 12 1
67
+ 12 11 13 1
68
+ 13 12 17 1
69
+ 14 13 14 1
70
+ 15 13 15 1
71
+ 16 15 16 1
72
+ 17 17 15 1
73
+ 18 17 18 1
74
+ 19 18 19 1
75
+ 20 18 28 1
76
+ 21 19 20 2
77
+ 22 20 21 1
78
+ 23 21 22 1
79
+ 24 21 28 2
80
+ 25 22 23 2
81
+ 26 22 24 am
82
+ 27 24 25 am
83
+ 28 25 26 1
84
+ 29 25 27 2
85
+ 30 27 28 1
86
+ 31 1 29 1
87
+ 32 1 30 1
88
+ 33 10 31 1
89
+ 34 10 32 1
90
+ 35 11 33 1
91
+ 36 13 34 1
92
+ 37 14 35 1
93
+ 38 15 36 1
94
+ 39 16 37 1
95
+ 40 17 38 1
96
+ 41 19 39 1
97
+ 42 24 40 1
98
+ 43 26 41 1
99
+ 44 26 42 1
100
+ @<TRIPOS>SUBSTRUCTURE
101
+ 1 GNH 1
102
+
1a4r/1a4r_ligand.sdf ADDED
@@ -0,0 +1,96 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1a4r_ligand
2
+ -I-interpret-
3
+
4
+ 44 46 0 0 0 0 0 0 0 0999 V2000
5
+ 102.4860 24.8700 -2.9090 N 0 0 0 0 0
6
+ 101.5220 25.8860 -2.4280 P 0 0 0 0 0
7
+ 100.9830 25.4700 -1.0790 O 0 0 0 0 0
8
+ 100.3500 26.2500 -3.2730 O 0 0 0 0 0
9
+ 102.4090 27.1490 -2.1360 O 0 0 0 0 0
10
+ 102.9800 27.8190 -0.7750 P 0 0 0 0 0
11
+ 103.9320 26.8730 -0.1570 O 0 0 0 0 0
12
+ 101.8500 28.3180 0.0570 O 0 0 0 0 0
13
+ 103.7180 29.0170 -1.4980 O 0 0 0 0 0
14
+ 104.8640 28.8490 -2.3670 C 0 0 0 0 0
15
+ 105.9930 29.8990 -2.1000 C 0 0 0 0 0
16
+ 105.4820 31.1830 -2.4390 O 0 0 0 0 0
17
+ 106.4630 30.0620 -0.6570 C 0 0 0 0 0
18
+ 107.8730 30.1930 -0.5940 O 0 0 0 0 0
19
+ 105.7350 31.2660 -0.0960 C 0 0 0 0 0
20
+ 106.2980 31.8890 1.0590 O 0 0 0 0 0
21
+ 105.5820 32.1390 -1.3490 C 0 0 0 0 0
22
+ 104.3150 32.9430 -1.5100 N 0 0 0 0 0
23
+ 103.0000 32.5360 -1.3540 C 0 0 0 0 0
24
+ 102.0730 33.4460 -1.5560 N 0 0 0 0 0
25
+ 102.8070 34.5960 -1.8890 C 0 0 0 0 0
26
+ 102.3660 35.9710 -2.2360 C 0 0 0 0 0
27
+ 101.2060 36.3850 -2.3060 O 0 0 0 0 0
28
+ 103.4480 36.8880 -2.5220 N 0 0 0 0 0
29
+ 104.8390 36.5560 -2.4810 C 0 0 0 0 0
30
+ 105.7330 37.5170 -2.7670 N 0 0 0 0 0
31
+ 105.2800 35.2710 -2.1570 N 0 0 0 0 0
32
+ 104.2050 34.3230 -1.8660 C 0 0 0 0 0
33
+ 102.3461 24.4228 -3.8150 H 0 0 0 0 0
34
+ 103.2899 24.6173 -2.3343 H 0 0 0 0 0
35
+ 101.7132 25.2272 -0.5049 H 0 0 0 0 0
36
+ 101.3127 28.9201 -0.4630 H 0 0 0 0 0
37
+ 104.5240 28.9810 -3.3942 H 0 0 0 0 0
38
+ 105.2802 27.8591 -2.1800 H 0 0 0 0 0
39
+ 106.8356 29.5303 -2.6850 H 0 0 0 0 0
40
+ 106.2304 29.1813 -0.0583 H 0 0 0 0 0
41
+ 108.1433 30.2939 0.3216 H 0 0 0 0 0
42
+ 104.7831 31.0079 0.3681 H 0 0 0 0 0
43
+ 105.7511 32.6344 1.3178 H 0 0 0 0 0
44
+ 106.4086 32.8483 -1.3078 H 0 0 0 0 0
45
+ 102.7467 31.5125 -1.0776 H 0 0 0 0 0
46
+ 103.1999 37.8452 -2.7722 H 0 0 0 0 0
47
+ 106.7310 37.3074 -2.7472 H 0 0 0 0 0
48
+ 105.4138 38.4563 -3.0040 H 0 0 0 0 0
49
+ 2 1 1 0 0 0
50
+ 2 3 1 0 0 0
51
+ 2 4 2 0 0 0
52
+ 2 5 1 0 0 0
53
+ 5 6 1 0 0 0
54
+ 6 7 2 0 0 0
55
+ 6 8 1 0 0 0
56
+ 6 9 1 0 0 0
57
+ 9 10 1 0 0 0
58
+ 10 11 1 0 0 0
59
+ 11 12 1 0 0 0
60
+ 11 13 1 0 0 0
61
+ 12 17 1 0 0 0
62
+ 13 14 1 0 0 0
63
+ 13 15 1 0 0 0
64
+ 15 16 1 0 0 0
65
+ 17 15 1 0 0 0
66
+ 17 18 1 0 0 0
67
+ 18 19 4 0 0 0
68
+ 18 28 4 0 0 0
69
+ 19 20 4 0 0 0
70
+ 20 21 4 0 0 0
71
+ 21 22 1 0 0 0
72
+ 21 28 4 0 0 0
73
+ 22 23 2 0 0 0
74
+ 22 24 1 0 0 0
75
+ 24 25 1 0 0 0
76
+ 25 26 1 0 0 0
77
+ 25 27 2 0 0 0
78
+ 27 28 1 0 0 0
79
+ 1 29 1 0 0 0
80
+ 1 30 1 0 0 0
81
+ 3 31 1 0 0 0
82
+ 8 32 1 0 0 0
83
+ 10 33 1 0 0 0
84
+ 10 34 1 0 0 0
85
+ 11 35 1 0 0 0
86
+ 13 36 1 0 0 0
87
+ 14 37 1 0 0 0
88
+ 15 38 1 0 0 0
89
+ 16 39 1 0 0 0
90
+ 17 40 1 0 0 0
91
+ 19 41 1 0 0 0
92
+ 24 42 1 0 0 0
93
+ 26 43 1 0 0 0
94
+ 26 44 1 0 0 0
95
+ M END
96
+ $$$$
1a4r/1a4r_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1a4r/1a4r_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1esz/1esz_ligand.mol2 ADDED
@@ -0,0 +1,245 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # Name: 1esz_ligand
2
+ # Creating user name: wangrx
3
+ # Creation time: Wed Aug 4 16:23:07 2021
4
+
5
+ # Modifying user name: wangrx
6
+ # Modification time: Wed Aug 4 16:23:12 2021
7
+
8
+ @<TRIPOS>MOLECULE
9
+ 1esz_ligand
10
+ 111 116 1 0 0
11
+ SMALL
12
+ GAST_HUCK
13
+
14
+
15
+ @<TRIPOS>ATOM
16
+ 1 C1 30.5630 -3.6230 -29.2120 C.2 1 CPO 0.2039
17
+ 2 C2 31.2070 -4.8070 -28.4850 C.3 1 CPO 0.1311
18
+ 3 C3 30.8310 -6.1910 -29.1440 C.3 1 CPO -0.0074
19
+ 4 C4 29.9240 -6.3210 -30.4170 C.3 1 CPO 0.0061
20
+ 5 C5 29.4300 -7.6990 -30.8440 C.3 1 CPO 0.1726
21
+ 6 N1 28.0480 -7.8310 -30.4610 N.am 1 CPO 0.0625
22
+ 7 C6 27.6640 -8.7960 -29.6480 C.2 1 CPO 0.3875
23
+ 8 O1 30.8700 -3.3590 -30.3560 O.2 1 CPO -0.3944
24
+ 9 N2 30.7580 -4.9700 -27.1530 N.am 1 CPO -0.2637
25
+ 10 O2 27.1290 -6.9610 -30.9260 O.3 1 CPO 0.1649
26
+ 11 O3 26.5040 -8.8790 -29.3410 O.2 1 CPO -0.2724
27
+ 12 C7 29.8240 -4.2080 -26.4930 C.2 1 CPO 0.2039
28
+ 13 C8 29.1270 -2.9930 -27.2520 C.3 1 CPO 0.1311
29
+ 14 C9 27.7870 -3.6790 -27.5310 C.3 1 CPO -0.0074
30
+ 15 C10 26.6330 -3.6780 -26.5210 C.3 1 CPO 0.0061
31
+ 16 C11 25.3710 -4.4960 -26.8910 C.3 1 CPO 0.1726
32
+ 17 O4 29.5040 -4.4240 -25.3350 O.2 1 CPO -0.3944
33
+ 18 N3 29.6170 -2.8510 -28.5650 N.am 1 CPO -0.2637
34
+ 19 C12 27.0410 -11.2270 -27.5790 C.3 1 CPO -0.0601
35
+ 20 C13 28.3380 -11.1250 -28.4770 C.3 1 CPO -0.0207
36
+ 21 C14 29.2100 -12.3960 -28.7330 C.3 1 CPO -0.0249
37
+ 22 C15 30.0110 -12.6190 -27.4540 C.3 1 CPO 0.0446
38
+ 23 O5 30.5440 -13.8690 -27.5010 O.3 1 CPO -0.3950
39
+ 24 C16 28.7200 -9.8420 -29.0740 C.3 1 CPO 0.0876
40
+ 25 FE 25.3770 -7.2980 -29.9840 Fe 1 CPO 0.0000
41
+ 26 N4 25.2990 -5.2480 -28.1620 N.am 1 CPO 0.0625
42
+ 27 C17 24.7500 -4.7040 -29.2390 C.2 1 CPO 0.3872
43
+ 28 C18 24.1890 -3.2340 -29.1990 C.3 1 CPO 0.0851
44
+ 29 C19 22.9760 -2.8590 -28.7520 C.3 1 CPO -0.0295
45
+ 30 C20 22.3980 -1.5160 -29.1620 C.3 1 CPO -0.0228
46
+ 31 C21 21.3340 -1.7120 -30.2840 C.3 1 CPO 0.0770
47
+ 32 O6 22.0220 -2.1780 -31.4810 O.3 1 CPO -0.2751
48
+ 33 O7 25.7840 -6.4580 -28.2360 O.3 1 CPO 0.1649
49
+ 34 O8 24.6990 -5.3910 -30.3330 O.2 1 CPO -0.2724
50
+ 35 C23 21.5270 -3.5140 -31.8000 C.2 1 CPO 0.2596
51
+ 36 C24 22.4880 -4.5710 -32.4480 C.3 1 CPO 0.1423
52
+ 37 C25 21.7350 -5.6090 -33.2990 C.3 1 CPO -0.0061
53
+ 38 C26 22.6430 -6.7530 -33.8320 C.3 1 CPO 0.0062
54
+ 39 C27 22.6400 -7.9570 -32.8640 C.3 1 CPO 0.1726
55
+ 40 N5 23.4090 -7.9410 -31.7160 N.am 1 CPO 0.0625
56
+ 41 C28 22.8660 -8.0690 -30.5630 C.2 1 CPO 0.3875
57
+ 42 C29 21.2840 -8.2540 -30.4190 C.3 1 CPO 0.0876
58
+ 43 C30 20.5400 -7.2920 -29.4560 C.3 1 CPO -0.0207
59
+ 44 C31 19.0520 -6.8960 -29.8840 C.3 1 CPO -0.0249
60
+ 45 C32 18.2760 -6.3670 -28.6250 C.3 1 CPO 0.0446
61
+ 46 O9 18.1160 -4.9410 -28.7630 O.3 1 CPO -0.3950
62
+ 47 O10 20.3350 -3.8190 -31.5480 O.2 1 CPO -0.3678
63
+ 48 O11 24.7520 -7.7960 -31.7960 O.3 1 CPO 0.1649
64
+ 49 O12 23.5770 -8.0570 -29.5640 O.2 1 CPO -0.2724
65
+ 50 C33 21.3540 -6.3020 -28.7910 C.3 1 CPO -0.0601
66
+ 51 N6 23.2050 -3.8590 -33.3820 N.am 1 CPO -0.2645
67
+ 52 C34 24.4470 -3.3050 -33.3030 C.2 1 CPO 0.1752
68
+ 53 O13 25.4200 -3.9760 -32.7920 O.2 1 CPO -0.3972
69
+ 54 C35 24.6920 -1.8760 -33.8270 C.3 1 CPO 0.0258
70
+ 55 H1 32.2974 -4.6628 -28.4983 H 1 CPO 0.0800
71
+ 56 H2 30.3307 -6.7738 -28.3566 H 1 CPO 0.0314
72
+ 57 H3 31.7862 -6.6704 -29.4042 H 1 CPO 0.0314
73
+ 58 H4 30.4957 -5.9092 -31.2617 H 1 CPO 0.0320
74
+ 59 H5 29.0326 -5.7011 -30.2405 H 1 CPO 0.0320
75
+ 60 H6 30.0280 -8.4773 -30.3474 H 1 CPO 0.0955
76
+ 61 H7 29.5238 -7.8046 -31.9349 H 1 CPO 0.0955
77
+ 62 H8 31.1651 -5.7223 -26.6350 H 1 CPO 0.1883
78
+ 63 H10 29.0989 -2.0531 -26.6813 H 1 CPO 0.0800
79
+ 64 H11 28.0202 -4.7360 -27.7267 H 1 CPO 0.0314
80
+ 65 H12 27.3915 -3.2151 -28.4466 H 1 CPO 0.0314
81
+ 66 H13 26.3201 -2.6334 -26.3763 H 1 CPO 0.0320
82
+ 67 H14 27.0217 -4.0790 -25.5733 H 1 CPO 0.0320
83
+ 68 H15 24.5296 -3.7876 -26.8982 H 1 CPO 0.0955
84
+ 69 H16 25.2257 -5.2297 -26.0844 H 1 CPO 0.0955
85
+ 70 H17 29.2316 -2.0963 -29.0959 H 1 CPO 0.1883
86
+ 71 H18 26.9212 -12.2613 -27.2241 H 1 CPO 0.0234
87
+ 72 H19 26.1607 -10.9387 -28.1722 H 1 CPO 0.0234
88
+ 73 H20 27.1386 -10.5522 -26.7158 H 1 CPO 0.0234
89
+ 74 H21 28.9384 -10.8902 -27.5857 H 1 CPO 0.0325
90
+ 75 H22 29.8868 -12.2304 -29.5842 H 1 CPO 0.0291
91
+ 76 H23 28.5680 -13.2652 -28.9387 H 1 CPO 0.0291
92
+ 77 H24 29.3498 -12.5285 -26.5796 H 1 CPO 0.0557
93
+ 78 H25 30.8162 -11.8729 -27.3837 H 1 CPO 0.0557
94
+ 79 H26 31.0478 -14.0271 -26.7112 H 1 CPO 0.2094
95
+ 80 H27 29.2857 -9.3049 -28.2984 H 1 CPO 0.0550
96
+ 81 H28 29.3887 -10.0866 -29.9124 H 1 CPO 0.0550
97
+ 82 H29 24.2338 -2.8806 -30.2397 H 1 CPO 0.0547
98
+ 83 H30 24.9080 -2.6683 -28.5883 H 1 CPO 0.0547
99
+ 84 H31 23.0280 -2.8602 -27.6532 H 1 CPO 0.0292
100
+ 85 H32 22.2629 -3.6270 -29.0862 H 1 CPO 0.0292
101
+ 86 H33 23.2065 -0.8706 -29.5358 H 1 CPO 0.0292
102
+ 87 H34 21.9241 -1.0421 -28.2898 H 1 CPO 0.0292
103
+ 88 H35 20.8299 -0.7566 -30.4914 H 1 CPO 0.0613
104
+ 89 H36 20.5902 -2.4578 -29.9669 H 1 CPO 0.0613
105
+ 90 H38 23.1219 -5.0532 -31.6893 H 1 CPO 0.0816
106
+ 91 H39 21.2849 -5.0926 -34.1597 H 1 CPO 0.0315
107
+ 92 H40 20.9406 -6.0543 -32.6820 H 1 CPO 0.0315
108
+ 93 H41 23.6716 -6.3774 -33.9360 H 1 CPO 0.0320
109
+ 94 H42 22.2709 -7.0799 -34.8142 H 1 CPO 0.0320
110
+ 95 H43 22.9654 -8.8305 -33.4480 H 1 CPO 0.0955
111
+ 96 H44 21.5978 -8.0988 -32.5420 H 1 CPO 0.0955
112
+ 97 H45 21.1020 -9.2801 -30.0668 H 1 CPO 0.0550
113
+ 98 H46 20.8440 -8.1260 -31.4190 H 1 CPO 0.0550
114
+ 99 H47 20.3287 -7.9676 -28.6140 H 1 CPO 0.0325
115
+ 100 H48 18.5378 -7.7803 -30.2883 H 1 CPO 0.0291
116
+ 101 H49 19.0871 -6.1092 -30.6519 H 1 CPO 0.0291
117
+ 102 H50 18.8485 -6.5912 -27.7129 H 1 CPO 0.0557
118
+ 103 H51 17.2889 -6.8488 -28.5660 H 1 CPO 0.0557
119
+ 104 H52 17.6477 -4.6016 -28.0093 H 1 CPO 0.2094
120
+ 105 H54 22.3418 -6.7306 -28.5660 H 1 CPO 0.0234
121
+ 106 H55 20.8657 -5.9948 -27.8544 H 1 CPO 0.0234
122
+ 107 H56 21.4747 -5.4265 -29.4459 H 1 CPO 0.0234
123
+ 108 H57 22.7406 -3.7273 -34.2578 H 1 CPO 0.1884
124
+ 109 H58 25.7480 -1.6066 -33.6774 H 1 CPO 0.0467
125
+ 110 H59 24.0521 -1.1694 -33.2781 H 1 CPO 0.0467
126
+ 111 H60 24.4509 -1.8323 -34.8993 H 1 CPO 0.0467
127
+ @<TRIPOS>BOND
128
+ 1 2 1 1
129
+ 2 1 8 2
130
+ 3 1 18 am
131
+ 4 3 2 1
132
+ 5 2 9 1
133
+ 6 4 3 1
134
+ 7 5 4 1
135
+ 8 6 5 1
136
+ 9 7 6 am
137
+ 10 6 10 1
138
+ 11 7 11 2
139
+ 12 24 7 1
140
+ 13 9 12 am
141
+ 14 25 10 1
142
+ 15 11 25 1
143
+ 16 12 13 1
144
+ 17 12 17 2
145
+ 18 13 14 1
146
+ 19 18 13 1
147
+ 20 14 15 1
148
+ 21 15 16 1
149
+ 22 16 26 1
150
+ 23 20 19 1
151
+ 24 20 21 1
152
+ 25 20 24 1
153
+ 26 21 22 1
154
+ 27 22 23 1
155
+ 28 25 33 1
156
+ 29 25 34 1
157
+ 30 25 48 1
158
+ 31 25 49 1
159
+ 32 26 27 am
160
+ 33 26 33 1
161
+ 34 27 28 1
162
+ 35 27 34 2
163
+ 36 28 29 1
164
+ 37 29 30 1
165
+ 38 30 31 1
166
+ 39 31 32 1
167
+ 40 32 35 1
168
+ 41 35 36 1
169
+ 42 35 47 2
170
+ 43 36 37 1
171
+ 44 36 51 1
172
+ 45 37 38 1
173
+ 46 38 39 1
174
+ 47 39 40 1
175
+ 48 40 41 am
176
+ 49 40 48 1
177
+ 50 41 42 1
178
+ 51 41 49 2
179
+ 52 42 43 1
180
+ 53 43 44 1
181
+ 54 43 50 1
182
+ 55 44 45 1
183
+ 56 45 46 1
184
+ 57 51 52 am
185
+ 58 52 53 2
186
+ 59 52 54 1
187
+ 60 2 55 1
188
+ 61 3 56 1
189
+ 62 3 57 1
190
+ 63 4 58 1
191
+ 64 4 59 1
192
+ 65 5 60 1
193
+ 66 5 61 1
194
+ 67 9 62 1
195
+ 68 13 63 1
196
+ 69 14 64 1
197
+ 70 14 65 1
198
+ 71 15 66 1
199
+ 72 15 67 1
200
+ 73 16 68 1
201
+ 74 16 69 1
202
+ 75 18 70 1
203
+ 76 19 71 1
204
+ 77 19 72 1
205
+ 78 19 73 1
206
+ 79 20 74 1
207
+ 80 21 75 1
208
+ 81 21 76 1
209
+ 82 22 77 1
210
+ 83 22 78 1
211
+ 84 23 79 1
212
+ 85 24 80 1
213
+ 86 24 81 1
214
+ 87 28 82 1
215
+ 88 28 83 1
216
+ 89 29 84 1
217
+ 90 29 85 1
218
+ 91 30 86 1
219
+ 92 30 87 1
220
+ 93 31 88 1
221
+ 94 31 89 1
222
+ 95 36 90 1
223
+ 96 37 91 1
224
+ 97 37 92 1
225
+ 98 38 93 1
226
+ 99 38 94 1
227
+ 100 39 95 1
228
+ 101 39 96 1
229
+ 102 42 97 1
230
+ 103 42 98 1
231
+ 104 43 99 1
232
+ 105 44 100 1
233
+ 106 44 101 1
234
+ 107 45 102 1
235
+ 108 45 103 1
236
+ 109 46 104 1
237
+ 110 50 105 1
238
+ 111 50 106 1
239
+ 112 50 107 1
240
+ 113 51 108 1
241
+ 114 54 109 1
242
+ 115 54 110 1
243
+ 116 54 111 1
244
+ @<TRIPOS>SUBSTRUCTURE
245
+ 1 CPO 1 PERM 0 **** **** 0 ROOT
1esz/1esz_ligand.sdf ADDED
@@ -0,0 +1,233 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1esz_ligand
2
+ -I-interpret-
3
+
4
+ 111116 0 0 0 0 0 0 0 0999 V2000
5
+ 30.5630 -3.6230 -29.2120 C 0 0 0 0 0
6
+ 31.2070 -4.8070 -28.4850 C 0 0 0 0 0
7
+ 30.8310 -6.1910 -29.1440 C 0 0 0 0 0
8
+ 29.9240 -6.3210 -30.4170 C 0 0 0 0 0
9
+ 29.4300 -7.6990 -30.8440 C 0 0 0 0 0
10
+ 28.0480 -7.8310 -30.4610 N 0 0 0 0 0
11
+ 27.6640 -8.7960 -29.6480 C 0 0 0 0 0
12
+ 30.8700 -3.3590 -30.3560 O 0 0 0 0 0
13
+ 30.7580 -4.9700 -27.1530 N 0 0 0 0 0
14
+ 27.1290 -6.9610 -30.9260 O 0 0 0 0 0
15
+ 26.5040 -8.8790 -29.3410 O 0 0 0 0 0
16
+ 29.8240 -4.2080 -26.4930 C 0 0 0 0 0
17
+ 29.1270 -2.9930 -27.2520 C 0 0 0 0 0
18
+ 27.7870 -3.6790 -27.5310 C 0 0 0 0 0
19
+ 26.6330 -3.6780 -26.5210 C 0 0 0 0 0
20
+ 25.3710 -4.4960 -26.8910 C 0 0 0 0 0
21
+ 29.5040 -4.4240 -25.3350 O 0 0 0 0 0
22
+ 29.6170 -2.8510 -28.5650 N 0 0 0 0 0
23
+ 27.0410 -11.2270 -27.5790 C 0 0 0 0 0
24
+ 28.3380 -11.1250 -28.4770 C 0 0 0 0 0
25
+ 29.2100 -12.3960 -28.7330 C 0 0 0 0 0
26
+ 30.0110 -12.6190 -27.4540 C 0 0 0 0 0
27
+ 30.5440 -13.8690 -27.5010 O 0 0 0 0 0
28
+ 28.7200 -9.8420 -29.0740 C 0 0 0 0 0
29
+ 25.3770 -7.2980 -29.9840 Fe 0 0 0 0 0
30
+ 25.2990 -5.2480 -28.1620 N 0 0 0 0 0
31
+ 24.7500 -4.7040 -29.2390 C 0 0 0 0 0
32
+ 24.1890 -3.2340 -29.1990 C 0 0 0 0 0
33
+ 22.9760 -2.8590 -28.7520 C 0 0 0 0 0
34
+ 22.3980 -1.5160 -29.1620 C 0 0 0 0 0
35
+ 21.3340 -1.7120 -30.2840 C 0 0 0 0 0
36
+ 22.0220 -2.1780 -31.4810 O 0 0 0 0 0
37
+ 25.7840 -6.4580 -28.2360 O 0 0 0 0 0
38
+ 24.6990 -5.3910 -30.3330 O 0 0 0 0 0
39
+ 21.5270 -3.5140 -31.8000 C 0 0 0 0 0
40
+ 22.4880 -4.5710 -32.4480 C 0 0 0 0 0
41
+ 21.7350 -5.6090 -33.2990 C 0 0 0 0 0
42
+ 22.6430 -6.7530 -33.8320 C 0 0 0 0 0
43
+ 22.6400 -7.9570 -32.8640 C 0 0 0 0 0
44
+ 23.4090 -7.9410 -31.7160 N 0 0 0 0 0
45
+ 22.8660 -8.0690 -30.5630 C 0 0 0 0 0
46
+ 21.2840 -8.2540 -30.4190 C 0 0 0 0 0
47
+ 20.5400 -7.2920 -29.4560 C 0 0 0 0 0
48
+ 19.0520 -6.8960 -29.8840 C 0 0 0 0 0
49
+ 18.2760 -6.3670 -28.6250 C 0 0 0 0 0
50
+ 18.1160 -4.9410 -28.7630 O 0 0 0 0 0
51
+ 20.3350 -3.8190 -31.5480 O 0 0 0 0 0
52
+ 24.7520 -7.7960 -31.7960 O 0 0 0 0 0
53
+ 23.5770 -8.0570 -29.5640 O 0 0 0 0 0
54
+ 21.3540 -6.3020 -28.7910 C 0 0 0 0 0
55
+ 23.2050 -3.8590 -33.3820 N 0 0 0 0 0
56
+ 24.4470 -3.3050 -33.3030 C 0 0 0 0 0
57
+ 25.4200 -3.9760 -32.7920 O 0 0 0 0 0
58
+ 24.6920 -1.8760 -33.8270 C 0 0 0 0 0
59
+ 32.2974 -4.6628 -28.4983 H 0 0 0 0 0
60
+ 30.3307 -6.7738 -28.3566 H 0 0 0 0 0
61
+ 31.7862 -6.6704 -29.4042 H 0 0 0 0 0
62
+ 30.4957 -5.9092 -31.2617 H 0 0 0 0 0
63
+ 29.0326 -5.7011 -30.2405 H 0 0 0 0 0
64
+ 30.0280 -8.4773 -30.3474 H 0 0 0 0 0
65
+ 29.5238 -7.8046 -31.9349 H 0 0 0 0 0
66
+ 31.1651 -5.7223 -26.6350 H 0 0 0 0 0
67
+ 29.0989 -2.0531 -26.6813 H 0 0 0 0 0
68
+ 28.0202 -4.7360 -27.7267 H 0 0 0 0 0
69
+ 27.3915 -3.2151 -28.4466 H 0 0 0 0 0
70
+ 26.3201 -2.6334 -26.3763 H 0 0 0 0 0
71
+ 27.0217 -4.0790 -25.5733 H 0 0 0 0 0
72
+ 24.5296 -3.7876 -26.8982 H 0 0 0 0 0
73
+ 25.2257 -5.2297 -26.0844 H 0 0 0 0 0
74
+ 29.2316 -2.0963 -29.0959 H 0 0 0 0 0
75
+ 26.9212 -12.2613 -27.2241 H 0 0 0 0 0
76
+ 26.1607 -10.9387 -28.1722 H 0 0 0 0 0
77
+ 27.1386 -10.5522 -26.7158 H 0 0 0 0 0
78
+ 28.9384 -10.8902 -27.5857 H 0 0 0 0 0
79
+ 29.8868 -12.2304 -29.5842 H 0 0 0 0 0
80
+ 28.5680 -13.2652 -28.9387 H 0 0 0 0 0
81
+ 29.3498 -12.5285 -26.5796 H 0 0 0 0 0
82
+ 30.8162 -11.8729 -27.3837 H 0 0 0 0 0
83
+ 31.0478 -14.0271 -26.7112 H 0 0 0 0 0
84
+ 29.2857 -9.3049 -28.2984 H 0 0 0 0 0
85
+ 29.3887 -10.0866 -29.9124 H 0 0 0 0 0
86
+ 24.2338 -2.8806 -30.2397 H 0 0 0 0 0
87
+ 24.9080 -2.6683 -28.5883 H 0 0 0 0 0
88
+ 23.0280 -2.8602 -27.6532 H 0 0 0 0 0
89
+ 22.2629 -3.6270 -29.0862 H 0 0 0 0 0
90
+ 23.2065 -0.8706 -29.5358 H 0 0 0 0 0
91
+ 21.9241 -1.0421 -28.2898 H 0 0 0 0 0
92
+ 20.8299 -0.7566 -30.4914 H 0 0 0 0 0
93
+ 20.5902 -2.4578 -29.9669 H 0 0 0 0 0
94
+ 23.1219 -5.0532 -31.6893 H 0 0 0 0 0
95
+ 21.2849 -5.0926 -34.1597 H 0 0 0 0 0
96
+ 20.9406 -6.0543 -32.6820 H 0 0 0 0 0
97
+ 23.6716 -6.3774 -33.9360 H 0 0 0 0 0
98
+ 22.2709 -7.0799 -34.8142 H 0 0 0 0 0
99
+ 22.9654 -8.8305 -33.4480 H 0 0 0 0 0
100
+ 21.5978 -8.0988 -32.5420 H 0 0 0 0 0
101
+ 21.1020 -9.2801 -30.0668 H 0 0 0 0 0
102
+ 20.8440 -8.1260 -31.4190 H 0 0 0 0 0
103
+ 20.3287 -7.9676 -28.6140 H 0 0 0 0 0
104
+ 18.5378 -7.7803 -30.2883 H 0 0 0 0 0
105
+ 19.0871 -6.1092 -30.6519 H 0 0 0 0 0
106
+ 18.8485 -6.5912 -27.7129 H 0 0 0 0 0
107
+ 17.2889 -6.8488 -28.5660 H 0 0 0 0 0
108
+ 17.6477 -4.6016 -28.0093 H 0 0 0 0 0
109
+ 22.3418 -6.7306 -28.5660 H 0 0 0 0 0
110
+ 20.8657 -5.9948 -27.8544 H 0 0 0 0 0
111
+ 21.4747 -5.4265 -29.4459 H 0 0 0 0 0
112
+ 22.7406 -3.7273 -34.2578 H 0 0 0 0 0
113
+ 25.7480 -1.6066 -33.6774 H 0 0 0 0 0
114
+ 24.0521 -1.1694 -33.2781 H 0 0 0 0 0
115
+ 24.4509 -1.8323 -34.8993 H 0 0 0 0 0
116
+ 2 1 1 0 0 0
117
+ 1 8 2 0 0 0
118
+ 1 18 1 0 0 0
119
+ 3 2 1 0 0 0
120
+ 2 9 1 0 0 0
121
+ 4 3 1 0 0 0
122
+ 5 4 1 0 0 0
123
+ 6 5 1 0 0 0
124
+ 7 6 1 0 0 0
125
+ 6 10 1 0 0 0
126
+ 7 11 2 0 0 0
127
+ 24 7 1 0 0 0
128
+ 9 12 1 0 0 0
129
+ 25 10 1 0 0 0
130
+ 11 25 1 0 0 0
131
+ 12 13 1 0 0 0
132
+ 12 17 2 0 0 0
133
+ 13 14 1 0 0 0
134
+ 18 13 1 0 0 0
135
+ 14 15 1 0 0 0
136
+ 15 16 1 0 0 0
137
+ 16 26 1 0 0 0
138
+ 20 19 1 0 0 0
139
+ 20 21 1 0 0 0
140
+ 20 24 1 0 0 0
141
+ 21 22 1 0 0 0
142
+ 22 23 1 0 0 0
143
+ 25 33 1 0 0 0
144
+ 25 34 1 0 0 0
145
+ 25 48 1 0 0 0
146
+ 25 49 1 0 0 0
147
+ 26 27 1 0 0 0
148
+ 26 33 1 0 0 0
149
+ 27 28 1 0 0 0
150
+ 27 34 2 0 0 0
151
+ 28 29 1 0 0 0
152
+ 29 30 1 0 0 0
153
+ 30 31 1 0 0 0
154
+ 31 32 1 0 0 0
155
+ 32 35 1 0 0 0
156
+ 35 36 1 0 0 0
157
+ 35 47 2 0 0 0
158
+ 36 37 1 0 0 0
159
+ 36 51 1 0 0 0
160
+ 37 38 1 0 0 0
161
+ 38 39 1 0 0 0
162
+ 39 40 1 0 0 0
163
+ 40 41 1 0 0 0
164
+ 40 48 1 0 0 0
165
+ 41 42 1 0 0 0
166
+ 41 49 2 0 0 0
167
+ 42 43 1 0 0 0
168
+ 43 44 1 0 0 0
169
+ 43 50 1 0 0 0
170
+ 44 45 1 0 0 0
171
+ 45 46 1 0 0 0
172
+ 51 52 1 0 0 0
173
+ 52 53 2 0 0 0
174
+ 52 54 1 0 0 0
175
+ 2 55 1 0 0 0
176
+ 3 56 1 0 0 0
177
+ 3 57 1 0 0 0
178
+ 4 58 1 0 0 0
179
+ 4 59 1 0 0 0
180
+ 5 60 1 0 0 0
181
+ 5 61 1 0 0 0
182
+ 9 62 1 0 0 0
183
+ 13 63 1 0 0 0
184
+ 14 64 1 0 0 0
185
+ 14 65 1 0 0 0
186
+ 15 66 1 0 0 0
187
+ 15 67 1 0 0 0
188
+ 16 68 1 0 0 0
189
+ 16 69 1 0 0 0
190
+ 18 70 1 0 0 0
191
+ 19 71 1 0 0 0
192
+ 19 72 1 0 0 0
193
+ 19 73 1 0 0 0
194
+ 20 74 1 0 0 0
195
+ 21 75 1 0 0 0
196
+ 21 76 1 0 0 0
197
+ 22 77 1 0 0 0
198
+ 22 78 1 0 0 0
199
+ 23 79 1 0 0 0
200
+ 24 80 1 0 0 0
201
+ 24 81 1 0 0 0
202
+ 28 82 1 0 0 0
203
+ 28 83 1 0 0 0
204
+ 29 84 1 0 0 0
205
+ 29 85 1 0 0 0
206
+ 30 86 1 0 0 0
207
+ 30 87 1 0 0 0
208
+ 31 88 1 0 0 0
209
+ 31 89 1 0 0 0
210
+ 36 90 1 0 0 0
211
+ 37 91 1 0 0 0
212
+ 37 92 1 0 0 0
213
+ 38 93 1 0 0 0
214
+ 38 94 1 0 0 0
215
+ 39 95 1 0 0 0
216
+ 39 96 1 0 0 0
217
+ 42 97 1 0 0 0
218
+ 42 98 1 0 0 0
219
+ 43 99 1 0 0 0
220
+ 44100 1 0 0 0
221
+ 44101 1 0 0 0
222
+ 45102 1 0 0 0
223
+ 45103 1 0 0 0
224
+ 46104 1 0 0 0
225
+ 50105 1 0 0 0
226
+ 50106 1 0 0 0
227
+ 50107 1 0 0 0
228
+ 51108 1 0 0 0
229
+ 54109 1 0 0 0
230
+ 54110 1 0 0 0
231
+ 54111 1 0 0 0
232
+ M END
233
+ $$$$
1esz/1esz_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1esz/1esz_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1hn2/1hn2_ligand.mol2 ADDED
@@ -0,0 +1,70 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1hn2_ligand
7
+ 26 28 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 0.5210 -0.6440 5.5400 C.ar 1 ANC -0.0296
14
+ 2 C2 1.2810 -0.2490 4.3830 C.ar 1 ANC -0.0730
15
+ 3 C3 -0.8640 -0.3470 5.6250 C.ar 1 ANC 0.0105
16
+ 4 C4 0.6220 0.4600 3.3030 C.ar 1 ANC -0.0800
17
+ 5 C5 -1.5100 0.3530 4.5630 C.ar 1 ANC 0.0506
18
+ 6 C6 -0.7930 0.7480 3.4210 C.ar 1 ANC -0.0468
19
+ 7 C7 -1.1380 -2.5280 10.0370 C.ar 1 ANC -0.0620
20
+ 8 C8 0.3580 -2.8580 9.9340 C.ar 1 ANC -0.0622
21
+ 9 C9 -1.7650 -1.8280 8.9860 C.ar 1 ANC -0.0548
22
+ 10 C10 1.0440 -2.4380 8.7800 C.ar 1 ANC -0.0557
23
+ 11 C11 -1.0190 -1.4310 7.8380 C.ar 1 ANC -0.0176
24
+ 12 C12 0.3780 -1.7370 7.7450 C.ar 1 ANC -0.0216
25
+ 13 C13 1.2110 -1.3360 6.5530 C.ar 1 ANC -0.0540
26
+ 14 C14 -1.7230 -0.6780 6.7090 C.ar 1 ANC -0.0432
27
+ 15 N1 -2.9840 0.6900 4.6120 N.pl3 1 ANC -0.3314
28
+ 16 H1 2.3382 -0.4798 4.3194 H 1 ANC 0.0453
29
+ 17 H2 1.1773 0.7684 2.4246 H 1 ANC 0.0572
30
+ 18 H3 -1.3030 1.2728 2.6213 H 1 ANC 0.0447
31
+ 19 H4 -1.7064 -2.8302 10.9091 H 1 ANC 0.0607
32
+ 20 H5 0.8685 -3.3966 10.7242 H 1 ANC 0.0618
33
+ 21 H6 -2.8206 -1.5903 9.0513 H 1 ANC 0.0627
34
+ 22 H7 2.1015 -2.6548 8.6810 H 1 ANC 0.0613
35
+ 23 H8 2.2681 -1.5650 6.4815 H 1 ANC 0.0578
36
+ 24 H9 -2.7758 -0.4211 6.7325 H 1 ANC 0.0659
37
+ 25 H10 -3.4228 1.1965 3.8298 H 1 ANC 0.1767
38
+ 26 H11 -3.5488 0.4130 5.4276 H 1 ANC 0.1767
39
+ @<TRIPOS>BOND
40
+ 1 1 13 ar
41
+ 2 1 3 ar
42
+ 3 1 2 ar
43
+ 4 2 4 ar
44
+ 5 4 6 ar
45
+ 6 6 5 ar
46
+ 7 5 15 1
47
+ 8 5 3 ar
48
+ 9 3 14 ar
49
+ 10 14 11 ar
50
+ 11 11 12 ar
51
+ 12 11 9 ar
52
+ 13 9 7 ar
53
+ 14 7 8 ar
54
+ 15 8 10 ar
55
+ 16 10 12 ar
56
+ 17 12 13 ar
57
+ 18 2 16 1
58
+ 19 4 17 1
59
+ 20 6 18 1
60
+ 21 7 19 1
61
+ 22 8 20 1
62
+ 23 9 21 1
63
+ 24 10 22 1
64
+ 25 13 23 1
65
+ 26 14 24 1
66
+ 27 15 25 1
67
+ 28 15 26 1
68
+ @<TRIPOS>SUBSTRUCTURE
69
+ 1 ANC 1
70
+
1hn2/1hn2_ligand.sdf ADDED
@@ -0,0 +1,60 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1hn2_ligand
2
+ -I-interpret-
3
+
4
+ 26 28 0 0 0 0 0 0 0 0999 V2000
5
+ 0.5210 -0.6440 5.5400 C 0 0 0 0 0
6
+ 1.2810 -0.2490 4.3830 C 0 0 0 0 0
7
+ -0.8640 -0.3470 5.6250 C 0 0 0 0 0
8
+ 0.6220 0.4600 3.3030 C 0 0 0 0 0
9
+ -1.5100 0.3530 4.5630 C 0 0 0 0 0
10
+ -0.7930 0.7480 3.4210 C 0 0 0 0 0
11
+ -1.1380 -2.5280 10.0370 C 0 0 0 0 0
12
+ 0.3580 -2.8580 9.9340 C 0 0 0 0 0
13
+ -1.7650 -1.8280 8.9860 C 0 0 0 0 0
14
+ 1.0440 -2.4380 8.7800 C 0 0 0 0 0
15
+ -1.0190 -1.4310 7.8380 C 0 0 0 0 0
16
+ 0.3780 -1.7370 7.7450 C 0 0 0 0 0
17
+ 1.2110 -1.3360 6.5530 C 0 0 0 0 0
18
+ -1.7230 -0.6780 6.7090 C 0 0 0 0 0
19
+ -2.9840 0.6900 4.6120 N 0 0 0 0 0
20
+ 2.3441 -0.4811 4.3191 H 0 0 0 0 0
21
+ 1.1804 0.7701 2.4198 H 0 0 0 0 0
22
+ -1.3058 1.2757 2.6169 H 0 0 0 0 0
23
+ -1.7096 -2.8319 10.9140 H 0 0 0 0 0
24
+ 0.8713 -3.3996 10.7285 H 0 0 0 0 0
25
+ -2.8264 -1.5890 9.0517 H 0 0 0 0 0
26
+ 2.1073 -2.6560 8.6805 H 0 0 0 0 0
27
+ 2.2740 -1.5663 6.4811 H 0 0 0 0 0
28
+ -2.7817 -0.4196 6.7326 H 0 0 0 0 0
29
+ -3.4200 1.1856 3.8344 H 0 0 0 0 0
30
+ -3.5419 0.4216 5.4227 H 0 0 0 0 0
31
+ 1 13 4 0 0 0
32
+ 1 3 4 0 0 0
33
+ 1 2 4 0 0 0
34
+ 2 4 4 0 0 0
35
+ 4 6 4 0 0 0
36
+ 6 5 4 0 0 0
37
+ 5 15 1 0 0 0
38
+ 5 3 4 0 0 0
39
+ 3 14 4 0 0 0
40
+ 14 11 4 0 0 0
41
+ 11 12 4 0 0 0
42
+ 11 9 4 0 0 0
43
+ 9 7 4 0 0 0
44
+ 7 8 4 0 0 0
45
+ 8 10 4 0 0 0
46
+ 10 12 4 0 0 0
47
+ 12 13 4 0 0 0
48
+ 2 16 1 0 0 0
49
+ 4 17 1 0 0 0
50
+ 6 18 1 0 0 0
51
+ 7 19 1 0 0 0
52
+ 8 20 1 0 0 0
53
+ 9 21 1 0 0 0
54
+ 10 22 1 0 0 0
55
+ 13 23 1 0 0 0
56
+ 14 24 1 0 0 0
57
+ 15 25 1 0 0 0
58
+ 15 26 1 0 0 0
59
+ M END
60
+ $$$$
1hn2/1hn2_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1hn2/1hn2_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1hs6/1hs6_ligand.mol2 ADDED
@@ -0,0 +1,108 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1hs6_ligand
7
+ 46 46 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N2 13.7120 41.1860 63.1450 N.4 1 BES 0.2258
14
+ 2 C1 14.4500 41.7330 64.2550 C.3 1 BES 0.0291
15
+ 3 C6 13.7490 42.9390 64.8800 C.3 1 BES 0.0287
16
+ 4 C7 12.3000 42.7270 65.2830 C.ar 1 BES -0.0374
17
+ 5 C8 11.2970 43.5710 64.7990 C.ar 1 BES -0.0601
18
+ 6 C12 11.9340 41.7170 66.1700 C.ar 1 BES -0.0601
19
+ 7 C9 9.9900 43.4540 65.2270 C.ar 1 BES -0.0686
20
+ 8 C11 10.6140 41.5800 66.6000 C.ar 1 BES -0.0686
21
+ 9 C10 9.6390 42.4510 66.1350 C.ar 1 BES -0.0687
22
+ 10 C2 15.8810 42.0650 63.7950 C.3 1 BES 0.1881
23
+ 11 O2 16.3690 41.0040 62.9990 O.3 1 BES -0.3664
24
+ 12 C3 16.7410 42.1560 65.0630 C.2 1 BES 0.2125
25
+ 13 O3 16.9320 41.1850 65.8030 O.2 1 BES -0.3939
26
+ 14 N1 17.2800 43.3760 65.2500 N.am 1 BES -0.2691
27
+ 15 C4 18.1570 43.6130 66.3900 C.3 1 BES 0.0946
28
+ 16 C13 19.5680 43.5950 65.8550 C.3 1 BES -0.0156
29
+ 17 C14 20.6690 42.8120 66.5760 C.3 1 BES -0.0431
30
+ 18 C15 20.2100 41.7700 67.5770 C.3 1 BES -0.0625
31
+ 19 C16 21.6920 42.2870 65.5900 C.3 1 BES -0.0625
32
+ 20 C5 17.8400 45.0000 67.0530 C.2 1 BES 0.0601
33
+ 21 O1 17.1600 45.8480 66.3480 O.co2 1 BES -0.5666
34
+ 22 O4 18.2060 45.2260 68.1920 O.co2 1 BES -0.5666
35
+ 23 H1 12.7737 40.9667 63.4408 H 1 BES 0.2001
36
+ 24 H2 14.1665 40.3470 62.8200 H 1 BES 0.2001
37
+ 25 H3 13.6794 41.8616 62.3976 H 1 BES 0.2001
38
+ 26 H4 14.5167 40.9563 65.0311 H 1 BES 0.0926
39
+ 27 H5 13.7793 43.7620 64.1508 H 1 BES 0.0484
40
+ 28 H6 14.3110 43.2263 65.7809 H 1 BES 0.0484
41
+ 29 H7 11.5508 44.3339 64.0719 H 1 BES 0.0557
42
+ 30 H8 12.6871 41.0264 66.5319 H 1 BES 0.0557
43
+ 31 H9 9.2357 44.1400 64.8589 H 1 BES 0.0599
44
+ 32 H10 10.3500 40.7932 67.2973 H 1 BES 0.0599
45
+ 33 H11 8.6136 42.3544 66.4731 H 1 BES 0.0559
46
+ 34 H12 15.9035 43.0108 63.2338 H 1 BES 0.0898
47
+ 35 H13 15.8067 40.8936 62.2412 H 1 BES 0.2136
48
+ 36 H14 17.0792 44.1168 64.6089 H 1 BES 0.1875
49
+ 37 H15 18.0267 42.8163 67.1372 H 1 BES 0.0726
50
+ 38 H16 19.9021 44.6423 65.8155 H 1 BES 0.0308
51
+ 39 H17 19.5115 43.1893 64.8341 H 1 BES 0.0308
52
+ 40 H18 21.2000 43.5609 67.1819 H 1 BES 0.0297
53
+ 41 H19 21.0873 41.2798 68.0243 H 1 BES 0.0232
54
+ 42 H20 19.5909 41.0181 67.0658 H 1 BES 0.0232
55
+ 43 H21 19.6189 42.2560 68.3672 H 1 BES 0.0232
56
+ 44 H22 21.9795 43.0913 64.8968 H 1 BES 0.0232
57
+ 45 H23 21.2583 41.4509 65.0219 H 1 BES 0.0232
58
+ 46 H24 22.5812 41.9377 66.1352 H 1 BES 0.0232
59
+ @<TRIPOS>BOND
60
+ 1 1 2 1
61
+ 2 2 3 1
62
+ 3 2 10 1
63
+ 4 3 4 1
64
+ 5 4 5 ar
65
+ 6 4 6 ar
66
+ 7 5 7 ar
67
+ 8 6 8 ar
68
+ 9 7 9 ar
69
+ 10 8 9 ar
70
+ 11 10 11 1
71
+ 12 10 12 1
72
+ 13 12 13 2
73
+ 14 12 14 am
74
+ 15 14 15 1
75
+ 16 15 16 1
76
+ 17 15 20 1
77
+ 18 16 17 1
78
+ 19 17 18 1
79
+ 20 17 19 1
80
+ 21 20 21 ar
81
+ 22 20 22 ar
82
+ 23 1 23 1
83
+ 24 1 24 1
84
+ 25 1 25 1
85
+ 26 2 26 1
86
+ 27 3 27 1
87
+ 28 3 28 1
88
+ 29 5 29 1
89
+ 30 6 30 1
90
+ 31 7 31 1
91
+ 32 8 32 1
92
+ 33 9 33 1
93
+ 34 10 34 1
94
+ 35 11 35 1
95
+ 36 14 36 1
96
+ 37 15 37 1
97
+ 38 16 38 1
98
+ 39 16 39 1
99
+ 40 17 40 1
100
+ 41 18 41 1
101
+ 42 18 42 1
102
+ 43 18 43 1
103
+ 44 19 44 1
104
+ 45 19 45 1
105
+ 46 19 46 1
106
+ @<TRIPOS>SUBSTRUCTURE
107
+ 1 BES 1
108
+
1hs6/1hs6_ligand.sdf ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1hs6_ligand
2
+ -I-interpret-
3
+
4
+ 47 47 0 0 0 0 0 0 0 0999 V2000
5
+ 13.7120 41.1860 63.1450 N 0 3 0 0 0
6
+ 14.4500 41.7330 64.2550 C 0 0 0 0 0
7
+ 13.7490 42.9390 64.8800 C 0 0 0 0 0
8
+ 12.3000 42.7270 65.2830 C 0 0 0 0 0
9
+ 11.2970 43.5710 64.7990 C 0 0 0 0 0
10
+ 11.9340 41.7170 66.1700 C 0 0 0 0 0
11
+ 9.9900 43.4540 65.2270 C 0 0 0 0 0
12
+ 10.6140 41.5800 66.6000 C 0 0 0 0 0
13
+ 9.6390 42.4510 66.1350 C 0 0 0 0 0
14
+ 15.8810 42.0650 63.7950 C 0 0 0 0 0
15
+ 16.3690 41.0040 62.9990 O 0 0 0 0 0
16
+ 16.7410 42.1560 65.0630 C 0 0 0 0 0
17
+ 16.9320 41.1850 65.8030 O 0 0 0 0 0
18
+ 17.2800 43.3760 65.2500 N 0 0 0 0 0
19
+ 18.1570 43.6130 66.3900 C 0 0 0 0 0
20
+ 19.5680 43.5950 65.8550 C 0 0 0 0 0
21
+ 20.6690 42.8120 66.5760 C 0 0 0 0 0
22
+ 20.2100 41.7700 67.5770 C 0 0 0 0 0
23
+ 21.6920 42.2870 65.5900 C 0 0 0 0 0
24
+ 17.8400 45.0000 67.0530 C 0 0 0 0 0
25
+ 17.1600 45.8480 66.3480 O 0 0 0 0 0
26
+ 18.2060 45.2260 68.1920 O 0 0 0 0 0
27
+ 12.7628 40.9645 63.4455 H 0 0 0 0 0
28
+ 13.6797 41.8704 62.3894 H 0 0 0 0 0
29
+ 14.1729 40.3372 62.8171 H 0 0 0 0 0
30
+ 14.4993 40.9845 65.0458 H 0 0 0 0 0
31
+ 13.7456 43.7205 64.1202 H 0 0 0 0 0
32
+ 14.2924 43.1696 65.7963 H 0 0 0 0 0
33
+ 11.5522 44.3381 64.0679 H 0 0 0 0 0
34
+ 12.6913 41.0226 66.5339 H 0 0 0 0 0
35
+ 9.2315 44.1438 64.8569 H 0 0 0 0 0
36
+ 10.3485 40.7888 67.3012 H 0 0 0 0 0
37
+ 8.6080 42.3538 66.4750 H 0 0 0 0 0
38
+ 15.9055 42.9914 63.2212 H 0 0 0 0 0
39
+ 15.8400 40.9347 62.2009 H 0 0 0 0 0
40
+ 17.0752 44.1316 64.5961 H 0 0 0 0 0
41
+ 18.0159 42.8515 67.1570 H 0 0 0 0 0
42
+ 19.8918 44.6336 65.9229 H 0 0 0 0 0
43
+ 19.4797 43.1007 64.8875 H 0 0 0 0 0
44
+ 21.1539 43.5437 67.2222 H 0 0 0 0 0
45
+ 19.6244 42.2528 68.3594 H 0 0 0 0 0
46
+ 19.5966 41.0257 67.0693 H 0 0 0 0 0
47
+ 21.0801 41.2850 68.0195 H 0 0 0 0 0
48
+ 21.2007 41.6259 64.8761 H 0 0 0 0 0
49
+ 22.1460 43.1238 65.0593 H 0 0 0 0 0
50
+ 22.4628 41.7348 66.1276 H 0 0 0 0 0
51
+ 16.9771 45.4706 65.4845 H 0 0 0 0 0
52
+ 1 2 1 0 0 0
53
+ 2 3 1 0 0 0
54
+ 2 10 1 0 0 0
55
+ 3 4 1 0 0 0
56
+ 4 5 4 0 0 0
57
+ 4 6 4 0 0 0
58
+ 5 7 4 0 0 0
59
+ 6 8 4 0 0 0
60
+ 7 9 4 0 0 0
61
+ 8 9 4 0 0 0
62
+ 10 11 1 0 0 0
63
+ 10 12 1 0 0 0
64
+ 12 13 2 0 0 0
65
+ 12 14 1 0 0 0
66
+ 14 15 1 0 0 0
67
+ 15 16 1 0 0 0
68
+ 15 20 1 0 0 0
69
+ 16 17 1 0 0 0
70
+ 17 18 1 0 0 0
71
+ 17 19 1 0 0 0
72
+ 20 21 1 0 0 0
73
+ 20 22 2 0 0 0
74
+ 1 23 1 0 0 0
75
+ 1 24 1 0 0 0
76
+ 1 25 1 0 0 0
77
+ 2 26 1 0 0 0
78
+ 3 27 1 0 0 0
79
+ 3 28 1 0 0 0
80
+ 5 29 1 0 0 0
81
+ 6 30 1 0 0 0
82
+ 7 31 1 0 0 0
83
+ 8 32 1 0 0 0
84
+ 9 33 1 0 0 0
85
+ 10 34 1 0 0 0
86
+ 11 35 1 0 0 0
87
+ 14 36 1 0 0 0
88
+ 15 37 1 0 0 0
89
+ 16 38 1 0 0 0
90
+ 16 39 1 0 0 0
91
+ 17 40 1 0 0 0
92
+ 18 41 1 0 0 0
93
+ 18 42 1 0 0 0
94
+ 18 43 1 0 0 0
95
+ 19 44 1 0 0 0
96
+ 19 45 1 0 0 0
97
+ 19 46 1 0 0 0
98
+ 21 47 1 0 0 0
99
+ M END
100
+ $$$$
1hs6/1hs6_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1hs6/1hs6_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1it6/1it6_ligand.mol2 ADDED
@@ -0,0 +1,256 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1it6_ligand
7
+ 119 121 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 H1 33.9002 19.0393 38.1036 H 1 CYU 0.2101
14
+ 2 H2 36.1742 17.8168 34.0453 H 1 CYU 0.2098
15
+ 3 H3 41.1684 15.4231 38.6495 H 1 CYU 0.2098
16
+ 4 H4 24.1951 19.2715 33.0051 H 1 CYU 0.0420
17
+ 5 P1 39.0560 17.5650 32.5680 P.3 1 CYU 0.2012
18
+ 6 O1 34.7820 19.3850 38.1770 O.3 1 CYU -0.3881
19
+ 7 O2 35.9330 17.3000 34.8050 O.3 1 CYU -0.3913
20
+ 8 O3 38.1100 17.1590 37.8450 O.3 1 CYU -0.3770
21
+ 9 O4 39.6490 17.1660 33.9930 O.3 1 CYU -0.2695
22
+ 10 O5 40.0400 18.4670 31.9320 O.co2 1 CYU -0.5537
23
+ 11 O6 38.9570 16.2290 31.8070 O.co2 1 CYU -0.5537
24
+ 12 O7 37.7070 18.1570 32.7540 O.co2 1 CYU -0.5537
25
+ 13 O8 40.6920 17.0150 37.0450 O.3 1 CYU -0.3392
26
+ 14 O9 42.0240 15.2000 38.9970 O.3 1 CYU -0.3912
27
+ 15 O10 41.2790 15.2900 35.5200 O.3 1 CYU -0.3420
28
+ 16 O11 37.0120 9.4410 38.9900 O.3 1 CYU -0.2327
29
+ 17 N1 24.9810 22.2900 31.9600 N.1 1 CYU -0.4000
30
+ 18 N2 39.0220 9.9580 38.2900 N.2 1 CYU -0.3154
31
+ 19 C1 24.8370 21.1980 32.4250 C.1 1 CYU 0.0147
32
+ 20 C2 24.9830 20.0130 33.1290 C.2 1 CYU 0.0152
33
+ 21 C3 26.0830 19.6560 34.0190 C.2 1 CYU -0.0393
34
+ 22 C4 27.2910 20.7370 34.1890 C.2 1 CYU -0.0569
35
+ 23 C5 28.1990 20.0180 35.1340 C.2 1 CYU -0.0667
36
+ 24 C6 29.4610 21.0030 35.2930 C.2 1 CYU -0.0534
37
+ 25 C7 30.5140 20.4710 36.1620 C.2 1 CYU -0.0289
38
+ 26 C8 31.6680 21.4180 36.2080 C.2 1 CYU -0.0232
39
+ 27 C9 32.5600 20.8900 37.0480 C.2 1 CYU -0.0482
40
+ 28 C10 34.0090 21.5760 37.0010 C.3 1 CYU 0.0205
41
+ 29 C11 35.0630 20.2540 37.0260 C.3 1 CYU 0.0756
42
+ 30 C12 34.9220 19.3740 35.6960 C.3 1 CYU 0.0113
43
+ 31 C13 35.9840 18.1080 35.9550 C.3 1 CYU 0.0628
44
+ 32 C14 37.4540 18.6670 36.1390 C.3 1 CYU 0.0024
45
+ 33 C15 38.3480 17.4320 36.4150 C.3 1 CYU 0.0896
46
+ 34 C16 39.8060 17.8950 36.2830 C.3 1 CYU 0.1191
47
+ 35 C17 40.4020 18.0350 34.8600 C.3 1 CYU 0.1277
48
+ 36 C18 41.8900 17.6000 35.0570 C.3 1 CYU 0.0522
49
+ 37 C19 41.7290 16.5670 36.2340 C.3 1 CYU 0.1813
50
+ 38 C20 43.0610 16.2430 37.0250 C.3 1 CYU 0.0284
51
+ 39 C21 42.8750 14.9810 37.9810 C.3 1 CYU 0.0652
52
+ 40 C22 42.4200 13.7370 37.0060 C.3 1 CYU 0.0108
53
+ 41 C23 41.0730 14.1990 36.4870 C.3 1 CYU 0.0759
54
+ 42 C24 40.5620 13.0580 35.5080 C.3 1 CYU -0.0016
55
+ 43 C25 39.8920 11.8740 36.2900 C.2 1 CYU -0.0857
56
+ 44 C26 38.6160 11.7590 36.5270 C.2 1 CYU -0.0792
57
+ 45 C27 38.1750 10.8170 37.5090 C.2 1 CYU 0.0069
58
+ 46 C29 38.3920 9.1620 39.1480 C.2 1 CYU 0.1802
59
+ 47 C28 36.9250 10.4230 38.0180 C.2 1 CYU 0.0968
60
+ 48 C30 38.4860 7.9090 39.7710 C.3 1 CYU 0.0451
61
+ 49 C31 39.4770 8.1320 41.0360 C.3 1 CYU -0.0358
62
+ 50 C32 38.7170 9.2290 41.9830 C.3 1 CYU -0.0626
63
+ 51 C41 39.0190 6.8980 38.7480 C.3 1 CYU -0.0448
64
+ 52 C42 43.4860 13.3530 36.0170 C.3 1 CYU -0.0575
65
+ 53 C43 42.6890 18.7860 35.6040 C.3 1 CYU -0.0521
66
+ 54 C44 42.4800 17.0870 33.6730 C.3 1 CYU -0.0521
67
+ 55 C45 37.9920 15.6970 38.0960 C.3 1 CYU 0.0369
68
+ 56 C46 35.4500 20.2120 34.4360 C.3 1 CYU -0.0575
69
+ 57 C47 34.2860 22.3080 38.3430 C.3 1 CYU -0.0465
70
+ 58 C48 31.8580 22.7040 35.4310 C.3 1 CYU -0.0335
71
+ 59 C49 30.2220 19.1930 37.0280 C.3 1 CYU -0.0206
72
+ 60 C50 26.0130 18.1570 34.3250 C.3 1 CYU -0.0239
73
+ 61 H5 27.4059 21.7203 33.7353 H 1 CYU 0.0448
74
+ 62 H6 28.0422 19.0495 35.6065 H 1 CYU 0.0736
75
+ 63 H7 29.5264 21.9727 34.8016 H 1 CYU 0.0456
76
+ 64 H8 32.3233 20.0600 37.7121 H 1 CYU 0.0819
77
+ 65 H9 34.1395 22.2328 36.1283 H 1 CYU 0.0551
78
+ 66 H10 36.0939 20.6303 37.1006 H 1 CYU 0.0633
79
+ 67 H11 33.8897 19.0288 35.5376 H 1 CYU 0.0351
80
+ 68 H12 35.6876 17.5332 36.8448 H 1 CYU 0.0598
81
+ 69 H13 37.7845 19.1817 35.2248 H 1 CYU 0.0316
82
+ 70 H14 37.4940 19.3654 36.9879 H 1 CYU 0.0316
83
+ 71 H15 38.1182 16.5751 35.7648 H 1 CYU 0.0623
84
+ 72 H16 39.8468 18.8957 36.7379 H 1 CYU 0.0653
85
+ 73 H17 40.3467 19.0694 34.4899 H 1 CYU 0.0683
86
+ 74 H18 43.3373 17.1162 37.6342 H 1 CYU 0.0342
87
+ 75 H19 43.8635 16.0305 36.3034 H 1 CYU 0.0342
88
+ 76 H20 43.8505 14.7354 38.4261 H 1 CYU 0.0598
89
+ 77 H21 42.2503 12.8431 37.6241 H 1 CYU 0.0350
90
+ 78 H22 40.3725 14.4504 37.2970 H 1 CYU 0.0626
91
+ 79 H23 41.4183 12.6684 34.9380 H 1 CYU 0.0457
92
+ 80 H24 39.8249 13.4883 34.8141 H 1 CYU 0.0457
93
+ 81 H25 40.5448 11.0866 36.6640 H 1 CYU 0.0594
94
+ 82 H26 37.8960 12.3709 35.9856 H 1 CYU 0.0397
95
+ 83 H27 35.9810 10.8485 37.6808 H 1 CYU 0.0934
96
+ 84 H28 37.4999 7.5756 40.1267 H 1 CYU 0.0556
97
+ 85 H29 40.4504 8.5195 40.7007 H 1 CYU 0.0294
98
+ 86 H30 39.6260 7.1883 41.5812 H 1 CYU 0.0294
99
+ 87 H31 39.3323 9.4354 42.8712 H 1 CYU 0.0232
100
+ 88 H32 37.7418 8.8289 42.2975 H 1 CYU 0.0232
101
+ 89 H33 38.5661 10.1601 41.4170 H 1 CYU 0.0232
102
+ 90 H34 38.2992 6.7978 37.9223 H 1 CYU 0.0262
103
+ 91 H35 39.1565 5.9213 39.2350 H 1 CYU 0.0262
104
+ 92 H36 39.9835 7.2498 38.3530 H 1 CYU 0.0262
105
+ 93 H37 44.3932 13.0443 36.5571 H 1 CYU 0.0234
106
+ 94 H38 43.7175 14.2151 35.3742 H 1 CYU 0.0234
107
+ 95 H39 43.1271 12.5187 35.3964 H 1 CYU 0.0234
108
+ 96 H40 42.8245 19.5345 34.8094 H 1 CYU 0.0238
109
+ 97 H41 43.6729 18.4368 35.9504 H 1 CYU 0.0238
110
+ 98 H42 42.1436 19.2389 36.4451 H 1 CYU 0.0238
111
+ 99 H43 41.8821 16.2371 33.3121 H 1 CYU 0.0238
112
+ 100 H44 43.5230 16.7676 33.8149 H 1 CYU 0.0238
113
+ 101 H45 42.4431 17.9012 32.9343 H 1 CYU 0.0238
114
+ 102 H46 37.8153 15.5221 39.1675 H 1 CYU 0.0524
115
+ 103 H47 38.9229 15.1963 37.7914 H 1 CYU 0.0524
116
+ 104 H48 37.1506 15.2919 37.5147 H 1 CYU 0.0524
117
+ 105 H49 35.3516 19.6044 33.5243 H 1 CYU 0.0234
118
+ 106 H50 36.5069 20.4762 34.5882 H 1 CYU 0.0234
119
+ 107 H51 34.8539 21.1304 34.3306 H 1 CYU 0.0234
120
+ 108 H52 33.6381 23.1938 38.4180 H 1 CYU 0.0265
121
+ 109 H53 35.3400 22.6206 38.3794 H 1 CYU 0.0265
122
+ 110 H54 34.0760 21.6280 39.1817 H 1 CYU 0.0265
123
+ 111 H55 32.8222 23.1580 35.7036 H 1 CYU 0.0351
124
+ 112 H56 31.0428 23.4020 35.6723 H 1 CYU 0.0351
125
+ 113 H57 31.8471 22.4860 34.3529 H 1 CYU 0.0351
126
+ 114 H58 31.1161 18.9357 37.6149 H 1 CYU 0.0455
127
+ 115 H59 29.9634 18.3530 36.3665 H 1 CYU 0.0455
128
+ 116 H60 29.3822 19.3955 37.7090 H 1 CYU 0.0455
129
+ 117 H61 26.8398 17.8807 34.9959 H 1 CYU 0.0447
130
+ 118 H62 26.0953 17.5872 33.3877 H 1 CYU 0.0447
131
+ 119 H63 25.0537 17.9264 34.8113 H 1 CYU 0.0447
132
+ @<TRIPOS>BOND
133
+ 1 5 12 ar
134
+ 2 5 11 ar
135
+ 3 5 10 ar
136
+ 4 5 9 1
137
+ 5 9 35 1
138
+ 6 35 36 1
139
+ 7 35 34 1
140
+ 8 34 33 1
141
+ 9 34 13 1
142
+ 10 13 37 1
143
+ 11 37 15 1
144
+ 12 37 38 1
145
+ 13 37 36 1
146
+ 14 36 54 1
147
+ 15 36 53 1
148
+ 16 38 39 1
149
+ 17 39 14 1
150
+ 18 39 40 1
151
+ 19 40 52 1
152
+ 20 40 41 1
153
+ 21 41 15 1
154
+ 22 41 42 1
155
+ 23 42 43 1
156
+ 24 43 44 2
157
+ 25 44 45 1
158
+ 26 45 18 1
159
+ 27 45 47 2
160
+ 28 47 16 1
161
+ 29 16 46 1
162
+ 30 46 18 2
163
+ 31 46 48 1
164
+ 32 48 51 1
165
+ 33 48 49 1
166
+ 34 49 50 1
167
+ 35 33 8 1
168
+ 36 33 32 1
169
+ 37 32 31 1
170
+ 38 31 7 1
171
+ 39 31 30 1
172
+ 40 30 56 1
173
+ 41 30 29 1
174
+ 42 29 6 1
175
+ 43 29 28 1
176
+ 44 28 57 1
177
+ 45 28 27 1
178
+ 46 27 26 2
179
+ 47 26 58 1
180
+ 48 26 25 1
181
+ 49 25 59 1
182
+ 50 25 24 2
183
+ 51 24 23 1
184
+ 52 23 22 2
185
+ 53 22 21 1
186
+ 54 21 60 1
187
+ 55 21 20 2
188
+ 56 20 19 1
189
+ 57 19 17 3
190
+ 58 8 55 1
191
+ 59 6 1 1
192
+ 60 7 2 1
193
+ 61 14 3 1
194
+ 62 20 4 1
195
+ 63 22 61 1
196
+ 64 23 62 1
197
+ 65 24 63 1
198
+ 66 27 64 1
199
+ 67 28 65 1
200
+ 68 29 66 1
201
+ 69 30 67 1
202
+ 70 31 68 1
203
+ 71 32 69 1
204
+ 72 32 70 1
205
+ 73 33 71 1
206
+ 74 34 72 1
207
+ 75 35 73 1
208
+ 76 38 74 1
209
+ 77 38 75 1
210
+ 78 39 76 1
211
+ 79 40 77 1
212
+ 80 41 78 1
213
+ 81 42 79 1
214
+ 82 42 80 1
215
+ 83 43 81 1
216
+ 84 44 82 1
217
+ 85 47 83 1
218
+ 86 48 84 1
219
+ 87 49 85 1
220
+ 88 49 86 1
221
+ 89 50 87 1
222
+ 90 50 88 1
223
+ 91 50 89 1
224
+ 92 51 90 1
225
+ 93 51 91 1
226
+ 94 51 92 1
227
+ 95 52 93 1
228
+ 96 52 94 1
229
+ 97 52 95 1
230
+ 98 53 96 1
231
+ 99 53 97 1
232
+ 100 53 98 1
233
+ 101 54 99 1
234
+ 102 54 100 1
235
+ 103 54 101 1
236
+ 104 55 102 1
237
+ 105 55 103 1
238
+ 106 55 104 1
239
+ 107 56 105 1
240
+ 108 56 106 1
241
+ 109 56 107 1
242
+ 110 57 108 1
243
+ 111 57 109 1
244
+ 112 57 110 1
245
+ 113 58 111 1
246
+ 114 58 112 1
247
+ 115 58 113 1
248
+ 116 59 114 1
249
+ 117 59 115 1
250
+ 118 59 116 1
251
+ 119 60 117 1
252
+ 120 60 118 1
253
+ 121 60 119 1
254
+ @<TRIPOS>SUBSTRUCTURE
255
+ 1 CYU 1
256
+
1it6/1it6_ligand.sdf ADDED
@@ -0,0 +1,250 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1it6_ligand
2
+ -I-interpret-
3
+
4
+ 121123 0 0 0 0 0 0 0 0999 V2000
5
+ 39.0560 17.5650 32.5680 P 0 0 0 0 0
6
+ 34.7820 19.3850 38.1770 O 0 0 0 0 0
7
+ 35.9330 17.3000 34.8050 O 0 0 0 0 0
8
+ 38.1100 17.1590 37.8450 O 0 0 0 0 0
9
+ 39.6490 17.1660 33.9930 O 0 0 0 0 0
10
+ 40.0400 18.4670 31.9320 O 0 0 0 0 0
11
+ 38.9570 16.2290 31.8070 O 0 0 0 0 0
12
+ 37.7070 18.1570 32.7540 O 0 0 0 0 0
13
+ 40.6920 17.0150 37.0450 O 0 0 0 0 0
14
+ 42.0240 15.2000 38.9970 O 0 0 0 0 0
15
+ 41.2790 15.2900 35.5200 O 0 0 0 0 0
16
+ 37.0120 9.4410 38.9900 O 0 0 0 0 0
17
+ 24.9810 22.2900 31.9600 N 0 0 0 0 0
18
+ 39.0220 9.9580 38.2900 N 0 0 0 0 0
19
+ 24.8370 21.1980 32.4250 C 0 0 0 0 0
20
+ 24.9830 20.0130 33.1290 C 0 0 0 0 0
21
+ 26.0830 19.6560 34.0190 C 0 0 0 0 0
22
+ 27.2910 20.7370 34.1890 C 0 0 0 0 0
23
+ 28.1990 20.0180 35.1340 C 0 0 0 0 0
24
+ 29.4610 21.0030 35.2930 C 0 0 0 0 0
25
+ 30.5140 20.4710 36.1620 C 0 0 0 0 0
26
+ 31.6680 21.4180 36.2080 C 0 0 0 0 0
27
+ 32.5600 20.8900 37.0480 C 0 0 0 0 0
28
+ 34.0090 21.5760 37.0010 C 0 0 0 0 0
29
+ 35.0630 20.2540 37.0260 C 0 0 0 0 0
30
+ 34.9220 19.3740 35.6960 C 0 0 0 0 0
31
+ 35.9840 18.1080 35.9550 C 0 0 0 0 0
32
+ 37.4540 18.6670 36.1390 C 0 0 0 0 0
33
+ 38.3480 17.4320 36.4150 C 0 0 0 0 0
34
+ 39.8060 17.8950 36.2830 C 0 0 0 0 0
35
+ 40.4020 18.0350 34.8600 C 0 0 0 0 0
36
+ 41.8900 17.6000 35.0570 C 0 0 0 0 0
37
+ 41.7290 16.5670 36.2340 C 0 0 0 0 0
38
+ 43.0610 16.2430 37.0250 C 0 0 0 0 0
39
+ 42.8750 14.9810 37.9810 C 0 0 0 0 0
40
+ 42.4200 13.7370 37.0060 C 0 0 0 0 0
41
+ 41.0730 14.1990 36.4870 C 0 0 0 0 0
42
+ 40.5620 13.0580 35.5080 C 0 0 0 0 0
43
+ 39.8920 11.8740 36.2900 C 0 0 0 0 0
44
+ 38.6160 11.7590 36.5270 C 0 0 0 0 0
45
+ 38.1750 10.8170 37.5090 C 0 0 0 0 0
46
+ 38.3920 9.1620 39.1480 C 0 0 0 0 0
47
+ 36.9250 10.4230 38.0180 C 0 0 0 0 0
48
+ 38.4860 7.9090 39.7710 C 0 0 0 0 0
49
+ 39.4770 8.1320 41.0360 C 0 0 0 0 0
50
+ 38.7170 9.2290 41.9830 C 0 0 0 0 0
51
+ 39.0190 6.8980 38.7480 C 0 0 0 0 0
52
+ 43.4860 13.3530 36.0170 C 0 0 0 0 0
53
+ 42.6890 18.7860 35.6040 C 0 0 0 0 0
54
+ 42.4800 17.0870 33.6730 C 0 0 0 0 0
55
+ 37.9920 15.6970 38.0960 C 0 0 0 0 0
56
+ 35.4500 20.2120 34.4360 C 0 0 0 0 0
57
+ 34.2860 22.3080 38.3430 C 0 0 0 0 0
58
+ 31.8580 22.7040 35.4310 C 0 0 0 0 0
59
+ 30.2220 19.1930 37.0280 C 0 0 0 0 0
60
+ 26.0130 18.1570 34.3250 C 0 0 0 0 0
61
+ 34.8611 19.8936 38.9874 H 0 0 0 0 0
62
+ 35.0420 16.9608 34.6929 H 0 0 0 0 0
63
+ 38.3132 15.6629 32.2390 H 0 0 0 0 0
64
+ 37.1304 17.5121 33.1703 H 0 0 0 0 0
65
+ 41.9560 14.4063 39.5327 H 0 0 0 0 0
66
+ 24.1944 19.2708 33.0050 H 0 0 0 0 0
67
+ 27.4060 21.7212 33.7349 H 0 0 0 0 0
68
+ 28.0420 19.0486 35.6069 H 0 0 0 0 0
69
+ 29.5265 21.9735 34.8012 H 0 0 0 0 0
70
+ 32.3231 20.0593 37.7127 H 0 0 0 0 0
71
+ 34.1035 22.2611 36.1585 H 0 0 0 0 0
72
+ 36.0737 20.6563 37.0956 H 0 0 0 0 0
73
+ 33.8947 19.0659 35.5014 H 0 0 0 0 0
74
+ 35.7150 17.5480 36.8506 H 0 0 0 0 0
75
+ 37.7863 19.2048 35.2510 H 0 0 0 0 0
76
+ 37.5047 19.3828 36.9594 H 0 0 0 0 0
77
+ 38.1518 16.5833 35.7598 H 0 0 0 0 0
78
+ 39.7549 18.9116 36.6729 H 0 0 0 0 0
79
+ 40.3566 19.0262 34.4087 H 0 0 0 0 0
80
+ 43.3196 17.1069 37.6373 H 0 0 0 0 0
81
+ 43.8469 16.0189 36.3037 H 0 0 0 0 0
82
+ 43.8081 14.7478 38.4939 H 0 0 0 0 0
83
+ 42.3039 12.7697 37.4948 H 0 0 0 0 0
84
+ 40.4323 14.4550 37.3308 H 0 0 0 0 0
85
+ 41.4203 12.6655 34.9626 H 0 0 0 0 0
86
+ 39.8184 13.4897 34.8381 H 0 0 0 0 0
87
+ 40.5454 11.0859 36.6643 H 0 0 0 0 0
88
+ 37.8953 12.3714 35.9851 H 0 0 0 0 0
89
+ 35.9801 10.8489 37.6804 H 0 0 0 0 0
90
+ 37.5345 7.5121 40.1248 H 0 0 0 0 0
91
+ 40.4600 8.4826 40.7216 H 0 0 0 0 0
92
+ 39.6660 7.2005 41.5696 H 0 0 0 0 0
93
+ 38.5681 10.1510 41.4210 H 0 0 0 0 0
94
+ 37.7509 8.8314 42.2939 H 0 0 0 0 0
95
+ 39.3276 9.4327 42.8627 H 0 0 0 0 0
96
+ 38.3340 6.8438 37.9018 H 0 0 0 0 0
97
+ 40.0019 7.2174 38.4016 H 0 0 0 0 0
98
+ 39.0985 5.9169 39.2162 H 0 0 0 0 0
99
+ 43.7156 14.2085 35.3817 H 0 0 0 0 0
100
+ 44.3838 13.0458 36.5534 H 0 0 0 0 0
101
+ 43.1285 12.5274 35.4016 H 0 0 0 0 0
102
+ 42.6384 19.6137 34.8966 H 0 0 0 0 0
103
+ 42.2671 19.0968 36.5598 H 0 0 0 0 0
104
+ 43.7284 18.4888 35.7437 H 0 0 0 0 0
105
+ 41.8954 16.2361 33.3233 H 0 0 0 0 0
106
+ 42.4300 17.8904 32.9381 H 0 0 0 0 0
107
+ 43.5178 16.7840 33.8119 H 0 0 0 0 0
108
+ 37.1580 15.2968 37.5194 H 0 0 0 0 0
109
+ 38.9150 15.2021 37.7938 H 0 0 0 0 0
110
+ 37.8169 15.5249 39.1580 H 0 0 0 0 0
111
+ 36.4484 20.5944 34.6482 H 0 0 0 0 0
112
+ 35.4861 19.5645 33.5599 H 0 0 0 0 0
113
+ 34.7733 21.0451 34.2460 H 0 0 0 0 0
114
+ 34.0776 21.6332 39.1732 H 0 0 0 0 0
115
+ 35.3306 22.6172 38.3779 H 0 0 0 0 0
116
+ 33.6434 23.1854 38.4162 H 0 0 0 0 0
117
+ 32.0080 23.5290 36.1274 H 0 0 0 0 0
118
+ 32.7298 22.6103 34.7835 H 0 0 0 0 0
119
+ 30.9724 22.8950 34.8248 H 0 0 0 0 0
120
+ 29.3897 19.3949 37.7022 H 0 0 0 0 0
121
+ 29.9659 18.3615 36.3714 H 0 0 0 0 0
122
+ 31.1086 18.9390 37.6090 H 0 0 0 0 0
123
+ 25.0620 17.9298 34.8067 H 0 0 0 0 0
124
+ 26.0946 17.5935 33.3955 H 0 0 0 0 0
125
+ 26.8327 17.8845 34.9898 H 0 0 0 0 0
126
+ 1 8 1 0 0 0
127
+ 1 7 1 0 0 0
128
+ 1 6 2 0 0 0
129
+ 1 5 1 0 0 0
130
+ 5 31 1 0 0 0
131
+ 31 32 1 0 0 0
132
+ 31 30 1 0 0 0
133
+ 30 29 1 0 0 0
134
+ 30 9 1 0 0 0
135
+ 9 33 1 0 0 0
136
+ 33 11 1 0 0 0
137
+ 33 34 1 0 0 0
138
+ 33 32 1 0 0 0
139
+ 32 50 1 0 0 0
140
+ 32 49 1 0 0 0
141
+ 34 35 1 0 0 0
142
+ 35 10 1 0 0 0
143
+ 35 36 1 0 0 0
144
+ 36 48 1 0 0 0
145
+ 36 37 1 0 0 0
146
+ 37 11 1 0 0 0
147
+ 37 38 1 0 0 0
148
+ 38 39 1 0 0 0
149
+ 39 40 2 0 0 0
150
+ 40 41 1 0 0 0
151
+ 41 14 4 0 0 0
152
+ 41 43 4 0 0 0
153
+ 43 12 4 0 0 0
154
+ 12 42 4 0 0 0
155
+ 42 14 4 0 0 0
156
+ 42 44 1 0 0 0
157
+ 44 47 1 0 0 0
158
+ 44 45 1 0 0 0
159
+ 45 46 1 0 0 0
160
+ 29 4 1 0 0 0
161
+ 29 28 1 0 0 0
162
+ 28 27 1 0 0 0
163
+ 27 3 1 0 0 0
164
+ 27 26 1 0 0 0
165
+ 26 52 1 0 0 0
166
+ 26 25 1 0 0 0
167
+ 25 2 1 0 0 0
168
+ 25 24 1 0 0 0
169
+ 24 53 1 0 0 0
170
+ 24 23 1 0 0 0
171
+ 23 22 2 0 0 0
172
+ 22 54 1 0 0 0
173
+ 22 21 1 0 0 0
174
+ 21 55 1 0 0 0
175
+ 21 20 2 0 0 0
176
+ 20 19 1 0 0 0
177
+ 19 18 2 0 0 0
178
+ 18 17 1 0 0 0
179
+ 17 56 1 0 0 0
180
+ 17 16 2 0 0 0
181
+ 16 15 1 0 0 0
182
+ 15 13 3 0 0 0
183
+ 4 51 1 0 0 0
184
+ 2 57 1 0 0 0
185
+ 3 58 1 0 0 0
186
+ 7 59 1 0 0 0
187
+ 8 60 1 0 0 0
188
+ 10 61 1 0 0 0
189
+ 16 62 1 0 0 0
190
+ 18 63 1 0 0 0
191
+ 19 64 1 0 0 0
192
+ 20 65 1 0 0 0
193
+ 23 66 1 0 0 0
194
+ 24 67 1 0 0 0
195
+ 25 68 1 0 0 0
196
+ 26 69 1 0 0 0
197
+ 27 70 1 0 0 0
198
+ 28 71 1 0 0 0
199
+ 28 72 1 0 0 0
200
+ 29 73 1 0 0 0
201
+ 30 74 1 0 0 0
202
+ 31 75 1 0 0 0
203
+ 34 76 1 0 0 0
204
+ 34 77 1 0 0 0
205
+ 35 78 1 0 0 0
206
+ 36 79 1 0 0 0
207
+ 37 80 1 0 0 0
208
+ 38 81 1 0 0 0
209
+ 38 82 1 0 0 0
210
+ 39 83 1 0 0 0
211
+ 40 84 1 0 0 0
212
+ 43 85 1 0 0 0
213
+ 44 86 1 0 0 0
214
+ 45 87 1 0 0 0
215
+ 45 88 1 0 0 0
216
+ 46 89 1 0 0 0
217
+ 46 90 1 0 0 0
218
+ 46 91 1 0 0 0
219
+ 47 92 1 0 0 0
220
+ 47 93 1 0 0 0
221
+ 47 94 1 0 0 0
222
+ 48 95 1 0 0 0
223
+ 48 96 1 0 0 0
224
+ 48 97 1 0 0 0
225
+ 49 98 1 0 0 0
226
+ 49 99 1 0 0 0
227
+ 49100 1 0 0 0
228
+ 50101 1 0 0 0
229
+ 50102 1 0 0 0
230
+ 50103 1 0 0 0
231
+ 51104 1 0 0 0
232
+ 51105 1 0 0 0
233
+ 51106 1 0 0 0
234
+ 52107 1 0 0 0
235
+ 52108 1 0 0 0
236
+ 52109 1 0 0 0
237
+ 53110 1 0 0 0
238
+ 53111 1 0 0 0
239
+ 53112 1 0 0 0
240
+ 54113 1 0 0 0
241
+ 54114 1 0 0 0
242
+ 54115 1 0 0 0
243
+ 55116 1 0 0 0
244
+ 55117 1 0 0 0
245
+ 55118 1 0 0 0
246
+ 56119 1 0 0 0
247
+ 56120 1 0 0 0
248
+ 56121 1 0 0 0
249
+ M END
250
+ $$$$
1it6/1it6_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1it6/1it6_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1jij/1jij_ligand.mol2 ADDED
@@ -0,0 +1,127 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1jij_ligand
7
+ 55 56 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C7 -7.3100 10.2200 84.9850 C.ar 1 629 -0.0398
14
+ 2 C8 -7.9100 11.4070 84.5610 C.ar 1 629 -0.0684
15
+ 3 C12 -8.0390 9.3060 85.7500 C.ar 1 629 0.0805
16
+ 4 C11 -9.3870 9.5560 86.0550 C.ar 1 629 -0.0398
17
+ 5 C10 -10.0020 10.6990 85.5500 C.ar 1 629 -0.0684
18
+ 6 C9 -9.2500 11.6660 84.8620 C.ar 1 629 -0.0460
19
+ 7 C14 -9.9120 12.9830 84.4560 C.3 1 629 0.0365
20
+ 8 C15 -11.4520 12.9360 84.3640 C.3 1 629 0.0729
21
+ 9 C17 -12.1310 14.3570 84.2020 C.2 1 629 0.2282
22
+ 10 N19 -11.6670 15.2950 85.0310 N.am 1 629 -0.2612
23
+ 11 C20 -12.0010 16.7400 85.0510 C.3 1 629 0.1405
24
+ 12 C21 -10.9030 17.4980 84.2740 C.2 1 629 0.0657
25
+ 13 O23 -9.6920 16.8590 84.2340 O.co2 1 629 -0.5664
26
+ 14 O18 -13.0200 14.5560 83.3780 O.2 1 629 -0.3906
27
+ 15 N16 -11.8180 11.9730 83.3030 N.4 1 629 0.2392
28
+ 16 O22 -11.1040 18.5840 83.7370 O.co2 1 629 -0.5664
29
+ 17 C6 -12.2700 17.2620 86.4440 C.3 1 629 0.0743
30
+ 18 N5 -12.4390 16.0820 87.4390 N.4 1 629 0.4032
31
+ 19 C4 -13.0720 16.3050 88.8170 C.3 1 629 0.0287
32
+ 20 C3 -14.3010 17.1760 88.6640 C.3 1 629 0.1291
33
+ 21 C2 -13.8100 18.4680 88.0650 C.3 1 629 0.1506
34
+ 22 C1 -13.5480 18.1200 86.5420 C.3 1 629 0.1357
35
+ 23 O28 -11.4140 15.2130 87.4920 O.3 1 629 -0.3417
36
+ 24 O32 -15.2360 16.5570 87.7860 O.3 1 629 -0.3835
37
+ 25 O29 -14.8410 19.4710 88.2010 O.3 1 629 -0.3807
38
+ 26 C30 -12.5480 19.0000 88.8560 C.3 1 629 0.0783
39
+ 27 O31 -11.3120 18.4170 88.4120 O.3 1 629 -0.3920
40
+ 28 O64 -13.4260 19.3390 85.7830 O.3 1 629 -0.3829
41
+ 29 O13 -7.4420 8.1630 86.1870 O.3 1 629 -0.3376
42
+ 30 H1 -6.2802 10.0078 84.7212 H 1 629 0.0525
43
+ 31 H2 -7.3341 12.1309 83.9959 H 1 629 0.0530
44
+ 32 H3 -9.9438 8.8654 86.6780 H 1 629 0.0525
45
+ 33 H4 -11.0674 10.8434 85.6886 H 1 629 0.0530
46
+ 34 H5 -9.5197 13.2728 83.4700 H 1 629 0.0486
47
+ 35 H6 -9.6374 13.7465 85.1987 H 1 629 0.0486
48
+ 36 H7 -11.8226 12.5282 85.3160 H 1 629 0.1120
49
+ 37 H8 -11.0147 14.9856 85.7229 H 1 629 0.1879
50
+ 38 H9 -12.9388 16.8688 84.4908 H 1 629 0.0785
51
+ 39 H10 -12.8218 11.9252 83.2243 H 1 629 0.2017
52
+ 40 H11 -11.4556 11.0619 83.5366 H 1 629 0.2017
53
+ 41 H12 -11.4262 12.2755 82.4249 H 1 629 0.2017
54
+ 42 H13 -11.4096 17.8754 86.7497 H 1 629 0.0931
55
+ 43 H14 -13.1547 15.5454 86.9744 H 1 629 0.2379
56
+ 44 H15 -12.3479 16.8031 89.4785 H 1 629 0.0851
57
+ 45 H16 -13.3593 15.3361 89.2513 H 1 629 0.0851
58
+ 46 H17 -14.7722 17.3559 89.6415 H 1 629 0.0678
59
+ 47 H18 -14.3973 17.5419 86.1490 H 1 629 0.0683
60
+ 48 H19 -10.7448 15.5496 88.0762 H 1 629 0.2695
61
+ 49 H20 -15.9740 17.1394 87.6495 H 1 629 0.2102
62
+ 50 H21 -14.5723 20.2629 87.7502 H 1 629 0.2105
63
+ 51 H22 -12.6807 18.7668 89.9228 H 1 629 0.0587
64
+ 52 H23 -12.4871 20.0903 88.7238 H 1 629 0.0587
65
+ 53 H24 -11.3475 17.4749 88.5289 H 1 629 0.2095
66
+ 54 H25 -12.6995 19.8496 86.1207 H 1 629 0.2102
67
+ 55 H26 -7.9014 7.4112 85.8315 H 1 629 0.2458
68
+ @<TRIPOS>BOND
69
+ 1 1 2 ar
70
+ 2 1 3 ar
71
+ 3 2 6 ar
72
+ 4 3 4 ar
73
+ 5 3 29 1
74
+ 6 4 5 ar
75
+ 7 5 6 ar
76
+ 8 6 7 1
77
+ 9 7 8 1
78
+ 10 8 9 1
79
+ 11 8 15 1
80
+ 12 9 10 am
81
+ 13 9 14 2
82
+ 14 10 11 1
83
+ 15 11 12 1
84
+ 16 11 17 1
85
+ 17 12 13 ar
86
+ 18 12 16 ar
87
+ 19 17 18 1
88
+ 20 17 22 1
89
+ 21 18 19 1
90
+ 22 18 23 1
91
+ 23 19 20 1
92
+ 24 20 21 1
93
+ 25 20 24 1
94
+ 26 21 22 1
95
+ 27 21 25 1
96
+ 28 21 26 1
97
+ 29 22 28 1
98
+ 30 26 27 1
99
+ 31 1 30 1
100
+ 32 2 31 1
101
+ 33 4 32 1
102
+ 34 5 33 1
103
+ 35 7 34 1
104
+ 36 7 35 1
105
+ 37 8 36 1
106
+ 38 10 37 1
107
+ 39 11 38 1
108
+ 40 15 39 1
109
+ 41 15 40 1
110
+ 42 15 41 1
111
+ 43 17 42 1
112
+ 44 18 43 1
113
+ 45 19 44 1
114
+ 46 19 45 1
115
+ 47 20 46 1
116
+ 48 22 47 1
117
+ 49 23 48 1
118
+ 50 24 49 1
119
+ 51 25 50 1
120
+ 52 26 51 1
121
+ 53 26 52 1
122
+ 54 27 53 1
123
+ 55 28 54 1
124
+ 56 29 55 1
125
+ @<TRIPOS>SUBSTRUCTURE
126
+ 1 629 1
127
+
1jij/1jij_ligand.sdf ADDED
@@ -0,0 +1,119 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1jij_ligand
2
+ -I-interpret-
3
+
4
+ 56 57 0 0 0 0 0 0 0 0999 V2000
5
+ -7.3100 10.2200 84.9850 C 0 0 0 0 0
6
+ -7.9100 11.4070 84.5610 C 0 0 0 0 0
7
+ -8.0390 9.3060 85.7500 C 0 0 0 0 0
8
+ -9.3870 9.5560 86.0550 C 0 0 0 0 0
9
+ -10.0020 10.6990 85.5500 C 0 0 0 0 0
10
+ -9.2500 11.6660 84.8620 C 0 0 0 0 0
11
+ -9.9120 12.9830 84.4560 C 0 0 0 0 0
12
+ -11.4520 12.9360 84.3640 C 0 0 0 0 0
13
+ -12.1310 14.3570 84.2020 C 0 0 0 0 0
14
+ -11.6670 15.2950 85.0310 N 0 0 0 0 0
15
+ -12.0010 16.7400 85.0510 C 0 0 0 0 0
16
+ -10.9030 17.4980 84.2740 C 0 0 0 0 0
17
+ -9.6920 16.8590 84.2340 O 0 0 0 0 0
18
+ -13.0200 14.5560 83.3780 O 0 0 0 0 0
19
+ -11.8180 11.9730 83.3030 N 0 3 0 0 0
20
+ -11.1040 18.5840 83.7370 O 0 0 0 0 0
21
+ -12.2700 17.2620 86.4440 C 0 0 0 0 0
22
+ -12.4390 16.0820 87.4390 N 0 3 0 0 0
23
+ -13.0720 16.3050 88.8170 C 0 0 0 0 0
24
+ -14.3010 17.1760 88.6640 C 0 0 0 0 0
25
+ -13.8100 18.4680 88.0650 C 0 0 0 0 0
26
+ -13.5480 18.1200 86.5420 C 0 0 0 0 0
27
+ -11.4140 15.2130 87.4920 O 0 0 0 0 0
28
+ -15.2360 16.5570 87.7860 O 0 0 0 0 0
29
+ -14.8410 19.4710 88.2010 O 0 0 0 0 0
30
+ -12.5480 19.0000 88.8560 C 0 0 0 0 0
31
+ -11.3120 18.4170 88.4120 O 0 0 0 0 0
32
+ -13.4260 19.3390 85.7830 O 0 0 0 0 0
33
+ -7.4420 8.1630 86.1870 O 0 0 0 0 0
34
+ -6.2745 10.0066 84.7197 H 0 0 0 0 0
35
+ -7.3309 12.1349 83.9928 H 0 0 0 0 0
36
+ -9.9469 8.8616 86.6814 H 0 0 0 0 0
37
+ -11.0733 10.8442 85.6894 H 0 0 0 0 0
38
+ -9.5440 13.2267 83.4594 H 0 0 0 0 0
39
+ -9.6644 13.7114 85.2282 H 0 0 0 0 0
40
+ -11.8544 12.5894 85.3158 H 0 0 0 0 0
41
+ -11.0016 14.9794 85.7367 H 0 0 0 0 0
42
+ -12.9505 16.9128 84.5443 H 0 0 0 0 0
43
+ -9.7530 16.0298 84.7139 H 0 0 0 0 0
44
+ -12.8338 11.9255 83.2243 H 0 0 0 0 0
45
+ -11.4210 12.2801 82.4151 H 0 0 0 0 0
46
+ -11.4507 11.0515 83.5404 H 0 0 0 0 0
47
+ -11.4094 17.8841 86.6900 H 0 0 0 0 0
48
+ -13.2117 15.6446 86.9369 H 0 0 0 0 0
49
+ -12.3546 16.7962 89.4744 H 0 0 0 0 0
50
+ -13.3548 15.3454 89.2497 H 0 0 0 0 0
51
+ -14.8037 17.3350 89.6180 H 0 0 0 0 0
52
+ -14.3815 17.5524 86.1282 H 0 0 0 0 0
53
+ -11.6122 14.5248 88.1312 H 0 0 0 0 0
54
+ -16.0098 17.1182 87.6972 H 0 0 0 0 0
55
+ -14.5341 20.2974 87.8209 H 0 0 0 0 0
56
+ -12.6800 18.7336 89.9047 H 0 0 0 0 0
57
+ -12.4838 20.0753 88.6893 H 0 0 0 0 0
58
+ -10.5863 18.7774 88.9269 H 0 0 0 0 0
59
+ -14.2358 19.8481 85.8650 H 0 0 0 0 0
60
+ -8.0732 7.6474 86.6943 H 0 0 0 0 0
61
+ 1 2 4 0 0 0
62
+ 1 3 4 0 0 0
63
+ 2 6 4 0 0 0
64
+ 3 4 4 0 0 0
65
+ 3 29 1 0 0 0
66
+ 4 5 4 0 0 0
67
+ 5 6 4 0 0 0
68
+ 6 7 1 0 0 0
69
+ 7 8 1 0 0 0
70
+ 8 9 1 0 0 0
71
+ 8 15 1 0 0 0
72
+ 9 10 1 0 0 0
73
+ 9 14 2 0 0 0
74
+ 10 11 1 0 0 0
75
+ 11 12 1 0 0 0
76
+ 11 17 1 0 0 0
77
+ 12 13 1 0 0 0
78
+ 12 16 2 0 0 0
79
+ 17 18 1 0 0 0
80
+ 17 22 1 0 0 0
81
+ 18 19 1 0 0 0
82
+ 18 23 1 0 0 0
83
+ 19 20 1 0 0 0
84
+ 20 21 1 0 0 0
85
+ 20 24 1 0 0 0
86
+ 21 22 1 0 0 0
87
+ 21 25 1 0 0 0
88
+ 21 26 1 0 0 0
89
+ 22 28 1 0 0 0
90
+ 26 27 1 0 0 0
91
+ 1 30 1 0 0 0
92
+ 2 31 1 0 0 0
93
+ 4 32 1 0 0 0
94
+ 5 33 1 0 0 0
95
+ 7 34 1 0 0 0
96
+ 7 35 1 0 0 0
97
+ 8 36 1 0 0 0
98
+ 10 37 1 0 0 0
99
+ 11 38 1 0 0 0
100
+ 13 39 1 0 0 0
101
+ 15 40 1 0 0 0
102
+ 15 41 1 0 0 0
103
+ 15 42 1 0 0 0
104
+ 17 43 1 0 0 0
105
+ 18 44 1 0 0 0
106
+ 19 45 1 0 0 0
107
+ 19 46 1 0 0 0
108
+ 20 47 1 0 0 0
109
+ 22 48 1 0 0 0
110
+ 23 49 1 0 0 0
111
+ 24 50 1 0 0 0
112
+ 25 51 1 0 0 0
113
+ 26 52 1 0 0 0
114
+ 26 53 1 0 0 0
115
+ 27 54 1 0 0 0
116
+ 28 55 1 0 0 0
117
+ 29 56 1 0 0 0
118
+ M END
119
+ $$$$
1jij/1jij_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1jij/1jij_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1lhf/1lhf_ligand.mol2 ADDED
@@ -0,0 +1,153 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1lhf_ligand
7
+ 68 69 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 B1 14.6550 -10.0450 18.7550 B 1 DI4 0.7163
14
+ 2 C 14.4440 -11.0370 19.9240 C.3 1 DI4 0.0532
15
+ 3 C2 13.3030 -10.4970 20.8200 C.3 1 DI4 -0.0388
16
+ 4 C3 12.2350 -11.5050 21.2300 C.3 1 DI4 -0.0520
17
+ 5 C4 12.3410 -12.0080 22.6520 C.3 1 DI4 -0.0482
18
+ 6 C5 11.1360 -11.6510 23.4080 C.3 1 DI4 -0.0126
19
+ 7 C6 10.6410 -12.3570 24.5400 C.3 1 DI4 -0.0354
20
+ 8 C7 17.6240 -12.8060 21.3610 C.3 1 DI4 0.1336
21
+ 9 C8 16.3620 -12.5120 20.4970 C.2 1 DI4 0.2010
22
+ 10 C9 18.9070 -12.7450 20.4950 C.3 1 DI4 -0.0104
23
+ 11 C10 19.3970 -14.1690 20.2580 C.3 1 DI4 -0.0281
24
+ 12 C11 18.6330 -15.0630 21.2110 C.3 1 DI4 0.0369
25
+ 13 C12 16.9010 -14.5890 22.9670 C.2 1 DI4 0.2085
26
+ 14 C13 17.4120 -15.9780 25.1380 C.3 1 DI4 0.0214
27
+ 15 C14 17.0000 -16.0110 23.6160 C.3 1 DI4 0.1406
28
+ 16 C15 15.6330 -17.9490 22.9330 C.2 1 DI4 0.1752
29
+ 17 C16 14.2660 -18.6080 22.8930 C.3 1 DI4 0.0258
30
+ 18 C17 21.2150 -15.3010 24.9640 C.ar 1 DI4 -0.0686
31
+ 19 C18 21.3540 -14.2650 25.8730 C.ar 1 DI4 -0.0687
32
+ 20 C19 20.2370 -13.7750 26.5520 C.ar 1 DI4 -0.0686
33
+ 21 C20 18.9770 -14.3250 26.3080 C.ar 1 DI4 -0.0601
34
+ 22 C21 18.8250 -15.3760 25.4060 C.ar 1 DI4 -0.0386
35
+ 23 C22 19.9550 -15.8530 24.7180 C.ar 1 DI4 -0.0601
36
+ 24 N 15.6600 -11.3750 20.7340 N.am 1 DI4 -0.2918
37
+ 25 N1 10.2990 -11.6700 25.7300 N.4 1 DI4 0.2185
38
+ 26 N2 17.6880 -14.1870 21.9360 N.am 1 DI4 -0.2497
39
+ 27 N3 15.6990 -16.6910 23.4190 N.am 1 DI4 -0.2640
40
+ 28 O 13.4340 -10.0080 17.9590 O.3 1 DI4 -0.4967
41
+ 29 O1 15.7240 -10.3260 17.8300 O.3 1 DI4 -0.4967
42
+ 30 O2 16.0480 -13.3280 19.6110 O.2 1 DI4 -0.3946
43
+ 31 O3 16.0840 -13.8150 23.4640 O.2 1 DI4 -0.3940
44
+ 32 O4 16.6510 -18.5460 22.5280 O.2 1 DI4 -0.3972
45
+ 33 H1 14.1007 -11.9824 19.4787 H 1 DI4 0.0431
46
+ 34 H2 12.8041 -9.6828 20.2739 H 1 DI4 0.0275
47
+ 35 H3 13.7578 -10.0977 21.7385 H 1 DI4 0.0275
48
+ 36 H4 12.3070 -12.3712 20.5558 H 1 DI4 0.0266
49
+ 37 H5 11.2514 -11.0275 21.1098 H 1 DI4 0.0266
50
+ 38 H6 13.2195 -11.5536 23.1334 H 1 DI4 0.0267
51
+ 39 H7 12.4529 -13.1022 22.6427 H 1 DI4 0.0267
52
+ 40 H8 10.3162 -11.6622 22.6746 H 1 DI4 0.0317
53
+ 41 H9 11.3030 -10.6208 23.7556 H 1 DI4 0.0317
54
+ 42 H10 11.4121 -13.0925 24.8129 H 1 DI4 0.0813
55
+ 43 H11 9.7332 -12.8829 24.2095 H 1 DI4 0.0813
56
+ 44 H12 17.6665 -12.0631 22.1711 H 1 DI4 0.0802
57
+ 45 H13 19.6824 -12.1681 21.0202 H 1 DI4 0.0313
58
+ 46 H14 18.6821 -12.2646 19.5314 H 1 DI4 0.0313
59
+ 47 H15 20.4762 -14.2360 20.4601 H 1 DI4 0.0287
60
+ 48 H16 19.1994 -14.4686 19.2182 H 1 DI4 0.0287
61
+ 49 H17 19.3244 -15.5447 21.9180 H 1 DI4 0.0524
62
+ 50 H18 18.0840 -15.8347 20.6516 H 1 DI4 0.0524
63
+ 51 H19 17.3982 -17.0089 25.5213 H 1 DI4 0.0474
64
+ 52 H20 16.6712 -15.3743 25.6827 H 1 DI4 0.0474
65
+ 53 H21 17.7742 -16.5783 23.0787 H 1 DI4 0.0823
66
+ 54 H22 14.3599 -19.6222 22.4775 H 1 DI4 0.0467
67
+ 55 H23 13.5907 -18.0136 22.2600 H 1 DI4 0.0467
68
+ 56 H24 13.8569 -18.6659 23.9124 H 1 DI4 0.0467
69
+ 57 H25 22.0849 -15.6841 24.4428 H 1 DI4 0.0599
70
+ 58 H26 22.3315 -13.8342 26.0573 H 1 DI4 0.0559
71
+ 59 H27 20.3477 -12.9685 27.2678 H 1 DI4 0.0599
72
+ 60 H28 18.1095 -13.9309 26.8249 H 1 DI4 0.0557
73
+ 61 H29 19.8481 -16.6524 23.9937 H 1 DI4 0.0557
74
+ 62 H30 15.9578 -10.7539 21.4589 H 1 DI4 0.1840
75
+ 63 H31 9.9698 -12.3306 26.4165 H 1 DI4 0.1994
76
+ 64 H32 9.5726 -10.9992 25.5338 H 1 DI4 0.1994
77
+ 65 H33 11.1111 -11.1912 26.0868 H 1 DI4 0.1994
78
+ 66 H34 14.8537 -16.2094 23.6503 H 1 DI4 0.1884
79
+ 67 H35 13.5069 -9.3268 17.3008 H 1 DI4 0.1667
80
+ 68 H36 16.5481 -10.3611 18.3013 H 1 DI4 0.1667
81
+ @<TRIPOS>BOND
82
+ 1 2 1 1
83
+ 2 1 28 1
84
+ 3 1 29 1
85
+ 4 2 3 1
86
+ 5 24 2 1
87
+ 6 3 4 1
88
+ 7 4 5 1
89
+ 8 5 6 1
90
+ 9 6 7 1
91
+ 10 7 25 1
92
+ 11 8 9 1
93
+ 12 8 10 1
94
+ 13 26 8 1
95
+ 14 9 24 am
96
+ 15 9 30 2
97
+ 16 11 10 1
98
+ 17 12 11 1
99
+ 18 26 12 1
100
+ 19 15 13 1
101
+ 20 13 26 am
102
+ 21 13 31 2
103
+ 22 14 15 1
104
+ 23 22 14 1
105
+ 24 15 27 1
106
+ 25 16 17 1
107
+ 26 27 16 am
108
+ 27 16 32 2
109
+ 28 19 18 ar
110
+ 29 18 23 ar
111
+ 30 20 19 ar
112
+ 31 21 20 ar
113
+ 32 21 22 ar
114
+ 33 22 23 ar
115
+ 34 2 33 1
116
+ 35 3 34 1
117
+ 36 3 35 1
118
+ 37 4 36 1
119
+ 38 4 37 1
120
+ 39 5 38 1
121
+ 40 5 39 1
122
+ 41 6 40 1
123
+ 42 6 41 1
124
+ 43 7 42 1
125
+ 44 7 43 1
126
+ 45 8 44 1
127
+ 46 10 45 1
128
+ 47 10 46 1
129
+ 48 11 47 1
130
+ 49 11 48 1
131
+ 50 12 49 1
132
+ 51 12 50 1
133
+ 52 14 51 1
134
+ 53 14 52 1
135
+ 54 15 53 1
136
+ 55 17 54 1
137
+ 56 17 55 1
138
+ 57 17 56 1
139
+ 58 18 57 1
140
+ 59 19 58 1
141
+ 60 20 59 1
142
+ 61 21 60 1
143
+ 62 23 61 1
144
+ 63 24 62 1
145
+ 64 25 63 1
146
+ 65 25 64 1
147
+ 66 25 65 1
148
+ 67 27 66 1
149
+ 68 28 67 1
150
+ 69 29 68 1
151
+ @<TRIPOS>SUBSTRUCTURE
152
+ 1 DI4 1
153
+
1lhf/1lhf_ligand.sdf ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1lhf_ligand
2
+ -I-interpret-
3
+
4
+ 68 69 0 0 0 0 0 0 0 0999 V2000
5
+ 14.6550 -10.0450 18.7550 B 0 0 0 0 0
6
+ 14.4440 -11.0370 19.9240 C 0 0 0 0 0
7
+ 13.3030 -10.4970 20.8200 C 0 0 0 0 0
8
+ 12.2350 -11.5050 21.2300 C 0 0 0 0 0
9
+ 12.3410 -12.0080 22.6520 C 0 0 0 0 0
10
+ 11.1360 -11.6510 23.4080 C 0 0 0 0 0
11
+ 10.6410 -12.3570 24.5400 C 0 0 0 0 0
12
+ 17.6240 -12.8060 21.3610 C 0 0 0 0 0
13
+ 16.3620 -12.5120 20.4970 C 0 0 0 0 0
14
+ 18.9070 -12.7450 20.4950 C 0 0 0 0 0
15
+ 19.3970 -14.1690 20.2580 C 0 0 0 0 0
16
+ 18.6330 -15.0630 21.2110 C 0 0 0 0 0
17
+ 16.9010 -14.5890 22.9670 C 0 0 0 0 0
18
+ 17.4120 -15.9780 25.1380 C 0 0 0 0 0
19
+ 17.0000 -16.0110 23.6160 C 0 0 0 0 0
20
+ 15.6330 -17.9490 22.9330 C 0 0 0 0 0
21
+ 14.2660 -18.6080 22.8930 C 0 0 0 0 0
22
+ 21.2150 -15.3010 24.9640 C 0 0 0 0 0
23
+ 21.3540 -14.2650 25.8730 C 0 0 0 0 0
24
+ 20.2370 -13.7750 26.5520 C 0 0 0 0 0
25
+ 18.9770 -14.3250 26.3080 C 0 0 0 0 0
26
+ 18.8250 -15.3760 25.4060 C 0 0 0 0 0
27
+ 19.9550 -15.8530 24.7180 C 0 0 0 0 0
28
+ 15.6600 -11.3750 20.7340 N 0 0 0 0 0
29
+ 10.2990 -11.6700 25.7300 N 0 3 0 0 0
30
+ 17.6880 -14.1870 21.9360 N 0 0 0 0 0
31
+ 15.6990 -16.6910 23.4190 N 0 0 0 0 0
32
+ 13.4340 -10.0080 17.9590 O 0 0 0 0 0
33
+ 15.7240 -10.3260 17.8300 O 0 0 0 0 0
34
+ 16.0480 -13.3280 19.6110 O 0 0 0 0 0
35
+ 16.0840 -13.8150 23.4640 O 0 0 0 0 0
36
+ 16.6510 -18.5460 22.5280 O 0 0 0 0 0
37
+ 14.1814 -11.9923 19.4696 H 0 0 0 0 0
38
+ 12.7917 -9.7329 20.2345 H 0 0 0 0 0
39
+ 13.7743 -10.1603 21.7433 H 0 0 0 0 0
40
+ 12.3555 -12.3719 20.5804 H 0 0 0 0 0
41
+ 11.2746 -10.9961 21.1476 H 0 0 0 0 0
42
+ 13.2086 -11.5510 23.1279 H 0 0 0 0 0
43
+ 12.4453 -13.0929 22.6393 H 0 0 0 0 0
44
+ 10.3465 -11.8087 22.6733 H 0 0 0 0 0
45
+ 11.4092 -10.6871 23.8375 H 0 0 0 0 0
46
+ 11.4688 -13.0024 24.8339 H 0 0 0 0 0
47
+ 9.6973 -12.7813 24.1972 H 0 0 0 0 0
48
+ 17.5585 -12.0561 22.1493 H 0 0 0 0 0
49
+ 19.6757 -12.1670 21.0080 H 0 0 0 0 0
50
+ 18.6907 -12.2619 19.5421 H 0 0 0 0 0
51
+ 20.4699 -14.2427 20.4357 H 0 0 0 0 0
52
+ 19.2246 -14.4696 19.2246 H 0 0 0 0 0
53
+ 19.3087 -15.5669 21.9020 H 0 0 0 0 0
54
+ 18.1038 -15.8486 20.6718 H 0 0 0 0 0
55
+ 17.4310 -17.0101 25.4880 H 0 0 0 0 0
56
+ 16.6899 -15.3440 25.6525 H 0 0 0 0 0
57
+ 17.8006 -16.5638 23.1245 H 0 0 0 0 0
58
+ 14.0162 -18.8614 21.8627 H 0 0 0 0 0
59
+ 14.2834 -19.5148 23.4975 H 0 0 0 0 0
60
+ 13.5203 -17.9193 23.2902 H 0 0 0 0 0
61
+ 22.0897 -15.6862 24.4399 H 0 0 0 0 0
62
+ 22.3369 -13.8318 26.0584 H 0 0 0 0 0
63
+ 20.3483 -12.9640 27.2718 H 0 0 0 0 0
64
+ 18.1047 -13.9287 26.8277 H 0 0 0 0 0
65
+ 19.8475 -16.6568 23.9897 H 0 0 0 0 0
66
+ 15.9637 -10.7414 21.4734 H 0 0 0 0 0
67
+ 9.9660 -12.3394 26.4239 H 0 0 0 0 0
68
+ 11.1215 -11.1859 26.0901 H 0 0 0 0 0
69
+ 9.5640 -10.9916 25.5302 H 0 0 0 0 0
70
+ 14.8368 -16.1998 23.6549 H 0 0 0 0 0
71
+ 12.6858 -9.8228 18.5313 H 0 0 0 0 0
72
+ 16.5568 -10.3614 18.3063 H 0 0 0 0 0
73
+ 2 1 1 0 0 0
74
+ 1 28 1 0 0 0
75
+ 1 29 1 0 0 0
76
+ 2 3 1 0 0 0
77
+ 24 2 1 0 0 0
78
+ 3 4 1 0 0 0
79
+ 4 5 1 0 0 0
80
+ 5 6 1 0 0 0
81
+ 6 7 1 0 0 0
82
+ 7 25 1 0 0 0
83
+ 8 9 1 0 0 0
84
+ 8 10 1 0 0 0
85
+ 26 8 1 0 0 0
86
+ 9 24 1 0 0 0
87
+ 9 30 2 0 0 0
88
+ 11 10 1 0 0 0
89
+ 12 11 1 0 0 0
90
+ 26 12 1 0 0 0
91
+ 15 13 1 0 0 0
92
+ 13 26 1 0 0 0
93
+ 13 31 2 0 0 0
94
+ 14 15 1 0 0 0
95
+ 22 14 1 0 0 0
96
+ 15 27 1 0 0 0
97
+ 16 17 1 0 0 0
98
+ 27 16 1 0 0 0
99
+ 16 32 2 0 0 0
100
+ 19 18 4 0 0 0
101
+ 18 23 4 0 0 0
102
+ 20 19 4 0 0 0
103
+ 21 20 4 0 0 0
104
+ 21 22 4 0 0 0
105
+ 22 23 4 0 0 0
106
+ 2 33 1 0 0 0
107
+ 3 34 1 0 0 0
108
+ 3 35 1 0 0 0
109
+ 4 36 1 0 0 0
110
+ 4 37 1 0 0 0
111
+ 5 38 1 0 0 0
112
+ 5 39 1 0 0 0
113
+ 6 40 1 0 0 0
114
+ 6 41 1 0 0 0
115
+ 7 42 1 0 0 0
116
+ 7 43 1 0 0 0
117
+ 8 44 1 0 0 0
118
+ 10 45 1 0 0 0
119
+ 10 46 1 0 0 0
120
+ 11 47 1 0 0 0
121
+ 11 48 1 0 0 0
122
+ 12 49 1 0 0 0
123
+ 12 50 1 0 0 0
124
+ 14 51 1 0 0 0
125
+ 14 52 1 0 0 0
126
+ 15 53 1 0 0 0
127
+ 17 54 1 0 0 0
128
+ 17 55 1 0 0 0
129
+ 17 56 1 0 0 0
130
+ 18 57 1 0 0 0
131
+ 19 58 1 0 0 0
132
+ 20 59 1 0 0 0
133
+ 21 60 1 0 0 0
134
+ 23 61 1 0 0 0
135
+ 24 62 1 0 0 0
136
+ 25 63 1 0 0 0
137
+ 25 64 1 0 0 0
138
+ 25 65 1 0 0 0
139
+ 27 66 1 0 0 0
140
+ 28 67 1 0 0 0
141
+ 29 68 1 0 0 0
142
+ M END
143
+ $$$$
1lhf/1lhf_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1lhf/1lhf_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1li3/1li3_ligand.mol2 ADDED
@@ -0,0 +1,42 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1li3_ligand
7
+ 13 13 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C4 26.7240 5.1420 3.3130 C.ar 1 3CH -0.0590
14
+ 2 C5 27.5210 5.8410 2.4050 C.ar 1 3CH -0.0701
15
+ 3 C3 26.4670 5.7800 4.5160 C.ar 1 3CH 0.0318
16
+ 4 C6 28.0720 7.0990 2.6510 C.ar 1 3CH -0.0332
17
+ 5 C2 27.0030 7.0320 4.8100 C.ar 1 3CH -0.0196
18
+ 6 C1 27.8030 7.6930 3.8740 C.ar 1 3CH 0.0880
19
+ 7 OH 28.3730 8.9120 4.1230 O.3 1 3CH -0.3331
20
+ 8 CL 25.6770 5.1440 5.4360 Cl 1 3CH -0.0736
21
+ 9 H1 26.3291 4.1574 3.0901 H 1 3CH 0.0529
22
+ 10 H2 27.7250 5.3766 1.4470 H 1 3CH 0.0589
23
+ 11 H3 28.6895 7.5949 1.9108 H 1 3CH 0.0544
24
+ 12 H4 26.7987 7.4952 5.7685 H 1 3CH 0.0547
25
+ 13 H5 29.3188 8.8319 4.0845 H 1 3CH 0.2481
26
+ @<TRIPOS>BOND
27
+ 1 1 3 ar
28
+ 2 1 2 ar
29
+ 3 2 4 ar
30
+ 4 4 6 ar
31
+ 5 6 7 1
32
+ 6 6 5 ar
33
+ 7 5 3 ar
34
+ 8 3 8 1
35
+ 9 1 9 1
36
+ 10 2 10 1
37
+ 11 4 11 1
38
+ 12 5 12 1
39
+ 13 7 13 1
40
+ @<TRIPOS>SUBSTRUCTURE
41
+ 1 3CH 1
42
+
1li3/1li3_ligand.sdf ADDED
@@ -0,0 +1,32 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1li3_ligand
2
+ -I-interpret-
3
+
4
+ 13 13 0 0 0 0 0 0 0 0999 V2000
5
+ 26.7240 5.1420 3.3130 C 0 0 0 0 0
6
+ 27.5210 5.8410 2.4050 C 0 0 0 0 0
7
+ 26.4670 5.7800 4.5160 C 0 0 0 0 0
8
+ 28.0720 7.0990 2.6510 C 0 0 0 0 0
9
+ 27.0030 7.0320 4.8100 C 0 0 0 0 0
10
+ 27.8030 7.6930 3.8740 C 0 0 0 0 0
11
+ 28.3730 8.9120 4.1230 O 0 0 0 0 0
12
+ 25.6770 5.1440 5.4360 Cl 0 0 0 0 0
13
+ 26.3269 4.1520 3.0889 H 0 0 0 0 0
14
+ 27.7261 5.3740 1.4417 H 0 0 0 0 0
15
+ 28.6929 7.5977 1.9067 H 0 0 0 0 0
16
+ 26.7976 7.4977 5.7738 H 0 0 0 0 0
17
+ 28.1115 9.2139 4.9960 H 0 0 0 0 0
18
+ 1 3 4 0 0 0
19
+ 1 2 4 0 0 0
20
+ 2 4 4 0 0 0
21
+ 4 6 4 0 0 0
22
+ 6 7 1 0 0 0
23
+ 6 5 4 0 0 0
24
+ 5 3 4 0 0 0
25
+ 3 8 1 0 0 0
26
+ 1 9 1 0 0 0
27
+ 2 10 1 0 0 0
28
+ 4 11 1 0 0 0
29
+ 5 12 1 0 0 0
30
+ 7 13 1 0 0 0
31
+ M END
32
+ $$$$
1li3/1li3_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1li3/1li3_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1m0o/1m0o_ligand.mol2 ADDED
@@ -0,0 +1,96 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1m0o_ligand
7
+ 40 40 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C4 17.2890 52.3380 16.5490 C.ar 1 MPM 0.0603
14
+ 2 C3 16.2880 53.2470 16.0950 C.ar 1 MPM 0.1344
15
+ 3 C5 18.3640 52.0000 15.6390 C.ar 1 MPM 0.0196
16
+ 4 C4A 17.2920 51.7180 17.9640 C.2 1 MPM 0.0189
17
+ 5 C2 16.4010 53.7860 14.7820 C.ar 1 MPM 0.0567
18
+ 6 C6 18.4330 52.5750 14.3780 C.ar 1 MPM 0.0031
19
+ 7 O1 15.2290 53.6110 16.8980 O.3 1 MPM -0.3217
20
+ 8 C5A 19.3300 51.0640 16.1030 C.3 1 MPM 0.1176
21
+ 9 N2 16.3730 52.1820 18.7540 N.2 1 MPM -0.3175
22
+ 10 N1 17.4550 53.4490 13.9930 N.ar 1 MPM -0.3082
23
+ 11 C2A 15.3700 54.7740 14.2590 C.3 1 MPM -0.0186
24
+ 12 O2 19.2150 49.7090 16.0170 O.3 1 MPM -0.2621
25
+ 13 C 16.1530 51.7980 20.1730 C.3 1 MPM 0.0951
26
+ 14 P1 20.1330 48.7420 16.7460 P.3 1 MPM 0.2042
27
+ 15 CA2 16.7820 52.9600 20.9970 C.3 1 MPM -0.0247
28
+ 16 CA1 16.9600 50.5120 20.6860 C.3 1 MPM -0.0336
29
+ 17 P2 14.4980 51.6870 20.4540 P.3 1 MPM 0.0755
30
+ 18 O3 19.6780 47.3930 16.4710 O.co2 1 MPM -0.5536
31
+ 19 O5 20.0630 49.0500 18.1590 O.co2 1 MPM -0.5536
32
+ 20 O4 21.4580 48.7980 16.2110 O.co2 1 MPM -0.5536
33
+ 21 O8 14.0230 50.3910 19.9210 O.co2 1 MPM -0.5612
34
+ 22 O6 14.2010 51.7140 21.8970 O.co2 1 MPM -0.5612
35
+ 23 O7 13.7520 52.7930 19.7790 O.co2 1 MPM -0.5612
36
+ 24 CA3 16.1600 54.3150 20.6450 C.3 1 MPM -0.0626
37
+ 25 H1 18.0056 50.9554 18.2726 H 1 MPM 0.1084
38
+ 26 H2 19.2505 52.3346 13.7080 H 1 MPM 0.0658
39
+ 27 H3 14.6707 54.2191 16.4277 H 1 MPM 0.2533
40
+ 28 H4 19.4546 51.2793 17.1745 H 1 MPM 0.0800
41
+ 29 H5 20.2586 51.3130 15.5685 H 1 MPM 0.0800
42
+ 30 H6 15.6332 55.0697 13.2327 H 1 MPM 0.0386
43
+ 31 H7 15.3549 55.6645 14.9046 H 1 MPM 0.0386
44
+ 32 H8 14.3762 54.3025 14.2613 H 1 MPM 0.0386
45
+ 33 H9 17.8613 52.9997 20.7884 H 1 MPM 0.0291
46
+ 34 H10 16.6224 52.7633 22.0674 H 1 MPM 0.0291
47
+ 35 H11 18.0316 50.6434 20.4752 H 1 MPM 0.0258
48
+ 36 H12 16.5912 49.6159 20.1655 H 1 MPM 0.0258
49
+ 37 H13 16.8113 50.3939 21.7695 H 1 MPM 0.0258
50
+ 38 H14 16.6330 55.1035 21.2488 H 1 MPM 0.0231
51
+ 39 H15 15.0808 54.2891 20.8563 H 1 MPM 0.0231
52
+ 40 H16 16.3197 54.5255 19.5772 H 1 MPM 0.0231
53
+ @<TRIPOS>BOND
54
+ 1 1 4 1
55
+ 2 1 3 ar
56
+ 3 1 2 ar
57
+ 4 2 7 1
58
+ 5 2 5 ar
59
+ 6 5 11 1
60
+ 7 5 10 ar
61
+ 8 10 6 ar
62
+ 9 6 3 ar
63
+ 10 3 8 1
64
+ 11 8 12 1
65
+ 12 12 14 1
66
+ 13 14 20 ar
67
+ 14 14 19 ar
68
+ 15 14 18 ar
69
+ 16 4 9 2
70
+ 17 9 13 1
71
+ 18 13 17 1
72
+ 19 13 16 1
73
+ 20 13 15 1
74
+ 21 15 24 1
75
+ 22 17 23 ar
76
+ 23 17 22 ar
77
+ 24 17 21 ar
78
+ 25 4 25 1
79
+ 26 6 26 1
80
+ 27 7 27 1
81
+ 28 8 28 1
82
+ 29 8 29 1
83
+ 30 11 30 1
84
+ 31 11 31 1
85
+ 32 11 32 1
86
+ 33 15 33 1
87
+ 34 15 34 1
88
+ 35 16 35 1
89
+ 36 16 36 1
90
+ 37 16 37 1
91
+ 38 24 38 1
92
+ 39 24 39 1
93
+ 40 24 40 1
94
+ @<TRIPOS>SUBSTRUCTURE
95
+ 1 MPM 1
96
+
1m0o/1m0o_ligand.sdf ADDED
@@ -0,0 +1,94 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1m0o_ligand
2
+ -I-interpret-
3
+
4
+ 44 44 0 0 0 0 0 0 0 0999 V2000
5
+ 17.2890 52.3380 16.5490 C 0 0 0 0 0
6
+ 16.2880 53.2470 16.0950 C 0 0 0 0 0
7
+ 18.3640 52.0000 15.6390 C 0 0 0 0 0
8
+ 17.2920 51.7180 17.9640 C 0 0 0 0 0
9
+ 16.4010 53.7860 14.7820 C 0 0 0 0 0
10
+ 18.4330 52.5750 14.3780 C 0 0 0 0 0
11
+ 15.2290 53.6110 16.8980 O 0 0 0 0 0
12
+ 19.3300 51.0640 16.1030 C 0 0 0 0 0
13
+ 16.3730 52.1820 18.7540 N 0 0 0 0 0
14
+ 17.4550 53.4490 13.9930 N 0 0 0 0 0
15
+ 15.3700 54.7740 14.2590 C 0 0 0 0 0
16
+ 19.2150 49.7090 16.0170 O 0 0 0 0 0
17
+ 16.1530 51.7980 20.1730 C 0 0 0 0 0
18
+ 20.1330 48.7420 16.7460 P 0 0 0 0 0
19
+ 16.7820 52.9600 20.9970 C 0 0 0 0 0
20
+ 16.9600 50.5120 20.6860 C 0 0 0 0 0
21
+ 14.4980 51.6870 20.4540 P 0 0 0 0 0
22
+ 19.6780 47.3930 16.4710 O 0 0 0 0 0
23
+ 20.0630 49.0500 18.1590 O 0 0 0 0 0
24
+ 21.4580 48.7980 16.2110 O 0 0 0 0 0
25
+ 14.0230 50.3910 19.9210 O 0 0 0 0 0
26
+ 14.2010 51.7140 21.8970 O 0 0 0 0 0
27
+ 13.7520 52.7930 19.7790 O 0 0 0 0 0
28
+ 16.1600 54.3150 20.6450 C 0 0 0 0 0
29
+ 18.0062 50.9547 18.2729 H 0 0 0 0 0
30
+ 19.2551 52.3333 13.7043 H 0 0 0 0 0
31
+ 14.6649 54.2254 16.4227 H 0 0 0 0 0
32
+ 19.3129 51.2293 17.1803 H 0 0 0 0 0
33
+ 20.1791 51.2656 15.4500 H 0 0 0 0 0
34
+ 14.3857 54.3057 14.2618 H 0 0 0 0 0
35
+ 15.3560 55.6558 14.8996 H 0 0 0 0 0
36
+ 15.6318 55.0662 13.2421 H 0 0 0 0 0
37
+ 17.8466 53.0036 20.7672 H 0 0 0 0 0
38
+ 16.6002 52.7657 22.0540 H 0 0 0 0 0
39
+ 16.8118 50.3961 21.7596 H 0 0 0 0 0
40
+ 16.5936 49.6248 20.1695 H 0 0 0 0 0
41
+ 18.0216 50.6434 20.4765 H 0 0 0 0 0
42
+ 18.7853 47.2830 16.8065 H 0 0 0 0 0
43
+ 19.1507 48.9947 18.4526 H 0 0 0 0 0
44
+ 14.2050 50.3475 18.9794 H 0 0 0 0 0
45
+ 13.9430 52.7787 18.8383 H 0 0 0 0 0
46
+ 16.3188 54.5223 19.5868 H 0 0 0 0 0
47
+ 15.0907 54.2880 20.8548 H 0 0 0 0 0
48
+ 16.6294 55.0954 21.2439 H 0 0 0 0 0
49
+ 1 4 1 0 0 0
50
+ 1 3 4 0 0 0
51
+ 1 2 4 0 0 0
52
+ 2 7 1 0 0 0
53
+ 2 5 4 0 0 0
54
+ 5 11 1 0 0 0
55
+ 5 10 4 0 0 0
56
+ 10 6 4 0 0 0
57
+ 6 3 4 0 0 0
58
+ 3 8 1 0 0 0
59
+ 8 12 1 0 0 0
60
+ 12 14 1 0 0 0
61
+ 14 20 2 0 0 0
62
+ 14 19 1 0 0 0
63
+ 14 18 1 0 0 0
64
+ 4 9 2 0 0 0
65
+ 9 13 1 0 0 0
66
+ 13 17 1 0 0 0
67
+ 13 16 1 0 0 0
68
+ 13 15 1 0 0 0
69
+ 15 24 1 0 0 0
70
+ 17 23 1 0 0 0
71
+ 17 22 2 0 0 0
72
+ 17 21 1 0 0 0
73
+ 4 25 1 0 0 0
74
+ 6 26 1 0 0 0
75
+ 7 27 1 0 0 0
76
+ 8 28 1 0 0 0
77
+ 8 29 1 0 0 0
78
+ 11 30 1 0 0 0
79
+ 11 31 1 0 0 0
80
+ 11 32 1 0 0 0
81
+ 15 33 1 0 0 0
82
+ 15 34 1 0 0 0
83
+ 16 35 1 0 0 0
84
+ 16 36 1 0 0 0
85
+ 16 37 1 0 0 0
86
+ 18 38 1 0 0 0
87
+ 19 39 1 0 0 0
88
+ 21 40 1 0 0 0
89
+ 23 41 1 0 0 0
90
+ 24 42 1 0 0 0
91
+ 24 43 1 0 0 0
92
+ 24 44 1 0 0 0
93
+ M END
94
+ $$$$
1m0o/1m0o_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1m0o/1m0o_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1oqp/1oqp_ligand.mol2 ADDED
@@ -0,0 +1,756 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1oqp_ligand
7
+ 368 372 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N -12.7250 10.4610 14.7720 N.4 1 LYS 0.2379
14
+ 2 CA -12.0820 11.1270 13.6240 C.3 1 LYS 0.0650
15
+ 3 C -12.1550 10.2260 12.3880 C.2 1 LYS 0.2267
16
+ 4 O -11.3170 9.3410 12.2170 O.2 1 LYS -0.3907
17
+ 5 CB -10.6280 11.5050 13.9460 C.3 1 LYS 0.0080
18
+ 6 CG -10.5240 12.4250 15.1710 C.3 1 LYS -0.0410
19
+ 7 CD -9.1220 13.0360 15.3220 C.3 1 LYS -0.0123
20
+ 8 CE -7.9910 12.0000 15.3880 C.3 1 LYS -0.0354
21
+ 9 NZ -8.1890 11.0210 16.4720 N.4 1 LYS 0.2185
22
+ 10 N -13.1630 10.4410 11.5340 N.am 1 LYS -0.2610
23
+ 11 CA -13.4210 9.5910 10.3760 C.3 1 LYS 0.1311
24
+ 12 C -12.1490 9.3340 9.5690 C.2 1 LYS 0.2039
25
+ 13 O -11.8450 8.1870 9.2660 O.2 1 LYS -0.3944
26
+ 14 CB -14.5300 10.1770 9.4940 C.3 1 LYS -0.0122
27
+ 15 CG -15.8880 10.1570 10.2110 C.3 1 LYS -0.0440
28
+ 16 CD -17.0500 10.5190 9.2740 C.3 1 LYS -0.0124
29
+ 17 CE -17.3370 9.4160 8.2420 C.3 1 LYS -0.0354
30
+ 18 NZ -18.5630 9.7040 7.4780 N.4 1 LYS 0.2185
31
+ 19 N -11.3840 10.3860 9.2640 N.am 1 ARG -0.2637
32
+ 20 CA -10.0940 10.2820 8.5890 C.3 1 ARG 0.1311
33
+ 21 C -9.2430 9.1530 9.1880 C.2 1 ARG 0.2039
34
+ 22 O -8.8150 8.2410 8.4810 O.2 1 ARG -0.3944
35
+ 23 CB -9.3890 11.6440 8.6860 C.3 1 ARG -0.0092
36
+ 24 CG -8.0000 11.7010 8.0370 C.3 1 ARG -0.0156
37
+ 25 CD -8.0290 11.4060 6.5340 C.3 1 ARG 0.0627
38
+ 26 NE -6.7690 11.8420 5.9130 N.pl3 1 ARG -0.2723
39
+ 27 CZ -6.6560 12.5990 4.8100 C.cat 1 ARG 0.2882
40
+ 28 NH1 -7.6750 12.7390 3.9570 N.pl3 1 ARG -0.2849
41
+ 29 NH2 -5.5000 13.2250 4.5620 N.pl3 1 ARG -0.2849
42
+ 30 N -9.0330 9.2030 10.5060 N.am 1 GLU -0.2636
43
+ 31 CA -8.2460 8.2170 11.2280 C.3 1 GLU 0.1325
44
+ 32 C -8.9000 6.8430 11.0950 C.2 1 GLU 0.2040
45
+ 33 O -8.2390 5.8690 10.7360 O.2 1 GLU -0.3944
46
+ 34 CB -8.1170 8.6520 12.6940 C.3 1 GLU -0.0008
47
+ 35 CG -7.1540 7.7700 13.4960 C.3 1 GLU 0.0044
48
+ 36 CD -7.0850 8.2460 14.9440 C.2 1 GLU 0.0350
49
+ 37 OE1 -7.9470 7.8000 15.7320 O.co2 1 GLU -0.5690
50
+ 38 OE2 -6.1990 9.0800 15.2300 O.co2 1 GLU -0.5690
51
+ 39 N -10.2020 6.7600 11.3820 N.am 1 LEU -0.2637
52
+ 40 CA -10.9320 5.4980 11.3390 C.3 1 LEU 0.1312
53
+ 41 C -10.8370 4.8400 9.9580 C.2 1 LEU 0.2039
54
+ 42 O -10.7470 3.6200 9.8600 O.2 1 LEU -0.3944
55
+ 43 CB -12.3980 5.7080 11.7470 C.3 1 LEU -0.0101
56
+ 44 CG -12.5800 6.2250 13.1850 C.3 1 LEU -0.0425
57
+ 45 CD1 -14.0610 6.5370 13.4260 C.3 1 LEU -0.0625
58
+ 46 CD2 -12.1070 5.2060 14.2290 C.3 1 LEU -0.0625
59
+ 47 N -10.8600 5.6340 8.8860 N.am 1 ILE -0.2635
60
+ 48 CA -10.7780 5.1510 7.5150 C.3 1 ILE 0.1335
61
+ 49 C -9.3440 4.7180 7.2050 C.2 1 ILE 0.2042
62
+ 50 O -9.1250 3.5980 6.7430 O.2 1 ILE -0.3944
63
+ 51 CB -11.3040 6.2260 6.5500 C.3 1 ILE -0.0037
64
+ 52 CG1 -12.8020 6.4840 6.8010 C.3 1 ILE -0.0491
65
+ 53 CG2 -11.1070 5.7700 5.0980 C.3 1 ILE -0.0582
66
+ 54 CD1 -13.2540 7.8400 6.2440 C.3 1 ILE -0.0648
67
+ 55 N -8.3590 5.5780 7.4800 N.am 1 GLU -0.2636
68
+ 56 CA -6.9460 5.2370 7.3390 C.3 1 GLU 0.1325
69
+ 57 C -6.6240 3.9160 8.0550 C.2 1 GLU 0.2041
70
+ 58 O -5.9260 3.0590 7.5100 O.2 1 GLU -0.3944
71
+ 59 CB -6.0940 6.3960 7.8680 C.3 1 GLU -0.0008
72
+ 60 CG -6.1230 7.5920 6.9010 C.3 1 GLU 0.0044
73
+ 61 CD -5.4670 8.8410 7.4900 C.2 1 GLU 0.0350
74
+ 62 OE1 -5.5790 9.0280 8.7220 O.co2 1 GLU -0.5690
75
+ 63 OE2 -4.8710 9.6000 6.6960 O.co2 1 GLU -0.5690
76
+ 64 N -7.1840 3.7310 9.2550 N.am 1 SER -0.2616
77
+ 65 CA -7.0480 2.5020 10.0260 C.3 1 SER 0.1539
78
+ 66 C -7.4410 1.2560 9.2230 C.2 1 SER 0.2062
79
+ 67 O -6.9210 0.1770 9.4950 O.2 1 SER -0.3943
80
+ 68 CB -7.8440 2.5760 11.3330 C.3 1 SER 0.0843
81
+ 69 OG -7.3840 3.6540 12.1220 O.3 1 SER -0.3903
82
+ 70 N -8.3450 1.3680 8.2460 N.am 1 LYS -0.2637
83
+ 71 CA -8.7460 0.2290 7.4320 C.3 1 LYS 0.1310
84
+ 72 C -7.6240 -0.1480 6.4580 C.2 1 LYS 0.2040
85
+ 73 O -7.2250 -1.3100 6.4150 O.2 1 LYS -0.3944
86
+ 74 CB -10.0700 0.5110 6.7180 C.3 1 LYS -0.0122
87
+ 75 CG -11.1820 0.8660 7.7140 C.3 1 LYS -0.0440
88
+ 76 CD -12.4900 1.1920 6.9840 C.3 1 LYS -0.0124
89
+ 77 CE -13.6210 1.5150 7.9700 C.3 1 LYS -0.0354
90
+ 78 NZ -13.3590 2.7450 8.7410 N.4 1 LYS 0.2185
91
+ 79 N -7.0800 0.8230 5.7100 N.am 1 TRP -0.2627
92
+ 80 CA -5.8860 0.6010 4.8880 C.3 1 TRP 0.1352
93
+ 81 C -4.7770 -0.0060 5.7460 C.2 1 TRP 0.2053
94
+ 82 O -4.1770 -1.0110 5.3630 O.2 1 TRP -0.3942
95
+ 83 CB -5.4300 1.9040 4.2130 C.3 1 TRP 0.0042
96
+ 84 CG -6.3450 2.4860 3.1770 C.2 1 TRP -0.0418
97
+ 85 CD1 -6.9230 3.7060 3.2380 C.2 1 TRP 0.0167
98
+ 86 CD2 -6.6600 1.9740 1.8470 C.ar 1 TRP -0.0214
99
+ 87 NE1 -7.6550 3.9380 2.0920 N.pl3 1 TRP -0.2890
100
+ 88 CE2 -7.4860 2.9250 1.1760 C.ar 1 TRP 0.0603
101
+ 89 CE3 -6.2890 0.8240 1.1200 C.ar 1 TRP -0.0747
102
+ 90 CZ2 -7.9360 2.7390 -0.1370 C.ar 1 TRP -0.0443
103
+ 91 CZ3 -6.6900 0.6570 -0.2200 C.ar 1 TRP -0.0792
104
+ 92 CH2 -7.5380 1.5920 -0.8350 C.ar 1 TRP -0.0768
105
+ 93 N -4.5460 0.5850 6.9230 N.am 1 HIS -0.2618
106
+ 94 CA -3.6260 0.0440 7.9150 C.3 1 HIS 0.1421
107
+ 95 C -3.9430 -1.4300 8.1810 C.2 1 HIS 0.2060
108
+ 96 O -3.0810 -2.2940 8.0390 O.2 1 HIS -0.3942
109
+ 97 CB -3.5730 0.9730 9.1480 C.3 1 HIS 0.0427
110
+ 98 CG -3.6410 0.3410 10.5220 C.2 1 HIS 0.0561
111
+ 99 ND1 -4.7200 -0.3250 11.0580 N.pl3 1 HIS -0.2623
112
+ 100 CD2 -2.7560 0.5520 11.5460 C.2 1 HIS -0.0276
113
+ 101 CE1 -4.4540 -0.5740 12.3500 C.2 1 HIS 0.0875
114
+ 102 NE2 -3.2660 -0.0560 12.6950 N.2 1 HIS -0.3437
115
+ 103 N -5.1950 -1.7350 8.5170 N.am 1 ARG -0.2636
116
+ 104 CA -5.6010 -3.0700 8.9120 C.3 1 ARG 0.1311
117
+ 105 C -5.4370 -4.0840 7.7810 C.2 1 ARG 0.2039
118
+ 106 O -5.0150 -5.2020 8.0550 O.2 1 ARG -0.3944
119
+ 107 CB -7.0290 -3.0460 9.4710 C.3 1 ARG -0.0092
120
+ 108 CG -7.4740 -4.4530 9.8830 C.3 1 ARG -0.0156
121
+ 109 CD -8.6360 -4.3950 10.8810 C.3 1 ARG 0.0627
122
+ 110 NE -9.2250 -5.7240 11.0910 N.pl3 1 ARG -0.2723
123
+ 111 CZ -8.6070 -6.7730 11.6520 C.cat 1 ARG 0.2882
124
+ 112 NH1 -7.3980 -6.6470 12.2060 N.pl3 1 ARG -0.2849
125
+ 113 NH2 -9.1870 -7.9750 11.6530 N.pl3 1 ARG -0.2849
126
+ 114 N -5.7830 -3.7340 6.5340 N.am 1 LEU -0.2637
127
+ 115 CA -5.7310 -4.7030 5.4370 C.3 1 LEU 0.1312
128
+ 116 C -4.3320 -5.3110 5.3210 C.2 1 LEU 0.2039
129
+ 117 O -4.1750 -6.5280 5.2660 O.2 1 LEU -0.3944
130
+ 118 CB -6.1170 -4.0880 4.0800 C.3 1 LEU -0.0101
131
+ 119 CG -7.5860 -3.6830 3.8750 C.3 1 LEU -0.0425
132
+ 120 CD1 -7.7800 -3.2830 2.4050 C.3 1 LEU -0.0625
133
+ 121 CD2 -8.6030 -4.7650 4.2480 C.3 1 LEU -0.0625
134
+ 122 N -3.3090 -4.4580 5.2460 N.am 1 LEU -0.2637
135
+ 123 CA -1.9370 -4.9220 5.0990 C.3 1 LEU 0.1312
136
+ 124 C -1.3930 -5.3760 6.4500 C.2 1 LEU 0.2040
137
+ 125 O -0.8450 -6.4710 6.5490 O.2 1 LEU -0.3944
138
+ 126 CB -1.0950 -3.8250 4.4420 C.3 1 LEU -0.0101
139
+ 127 CG -1.4160 -3.8120 2.9380 C.3 1 LEU -0.0425
140
+ 128 CD1 -1.4130 -2.3990 2.3540 C.3 1 LEU -0.0625
141
+ 129 CD2 -0.4430 -4.7120 2.1690 C.3 1 LEU -0.0625
142
+ 130 N -1.5860 -4.5930 7.5160 N.am 1 PHE -0.2619
143
+ 131 CA -1.1190 -4.9670 8.8520 C.3 1 PHE 0.1404
144
+ 132 C -2.0530 -6.0110 9.4930 C.2 1 PHE 0.2061
145
+ 133 O -2.2850 -5.9690 10.7020 O.2 1 PHE -0.3942
146
+ 134 CB -1.0180 -3.7440 9.7860 C.3 1 PHE 0.0214
147
+ 135 CG -0.2670 -2.4880 9.3610 C.ar 1 PHE -0.0386
148
+ 136 CD1 0.4920 -2.4000 8.1770 C.ar 1 PHE -0.0601
149
+ 137 CD2 -0.3550 -1.3630 10.2040 C.ar 1 PHE -0.0601
150
+ 138 CE1 1.0740 -1.1730 7.8020 C.ar 1 PHE -0.0686
151
+ 139 CE2 0.2390 -0.1450 9.8360 C.ar 1 PHE -0.0686
152
+ 140 CZ 0.9110 -0.0350 8.6130 C.ar 1 PHE -0.0687
153
+ 141 N -2.5880 -6.9690 8.7290 N.am 1 HIS -0.2617
154
+ 142 CA -3.5100 -7.9640 9.2600 C.3 1 HIS 0.1421
155
+ 143 C -2.6990 -9.0970 9.8880 C.2 1 HIS 0.2061
156
+ 144 O -2.7510 -10.2420 9.4370 O.2 1 HIS -0.3942
157
+ 145 CB -4.4600 -8.4550 8.1620 C.3 1 HIS 0.0427
158
+ 146 CG -5.6700 -9.1590 8.7200 C.2 1 HIS 0.0561
159
+ 147 ND1 -5.6970 -10.4310 9.2470 N.pl3 1 HIS -0.2623
160
+ 148 CD2 -6.9260 -8.6280 8.8450 C.2 1 HIS -0.0276
161
+ 149 CE1 -6.9590 -10.6700 9.6480 C.2 1 HIS 0.0875
162
+ 150 NE2 -7.7430 -9.6010 9.4270 N.2 1 HIS -0.3437
163
+ 151 N -1.9050 -8.7520 10.9060 N.am 1 ASP -0.2620
164
+ 152 CA -0.9180 -9.6260 11.5250 C.3 1 ASP 0.1423
165
+ 153 C -1.6100 -10.7670 12.2700 C.2 1 ASP 0.2056
166
+ 154 O -1.7530 -10.7270 13.4910 O.2 1 ASP -0.3943
167
+ 155 CB -0.0040 -8.8080 12.4480 C.3 1 ASP 0.0406
168
+ 156 CG 0.8590 -7.8290 11.6610 C.2 1 ASP 0.0393
169
+ 157 OD1 1.8580 -8.3000 11.0750 O.co2 1 ASP -0.5688
170
+ 158 OD2 0.5030 -6.6310 11.6500 O.co2 1 ASP -0.5688
171
+ 159 N -2.0450 -11.7780 11.5110 N.am 1 LYS -0.2636
172
+ 160 CA -2.8830 -12.8890 11.9330 C.3 1 LYS 0.1309
173
+ 161 C -4.2630 -12.3430 12.2990 C.2 1 LYS 0.2033
174
+ 162 O -5.2250 -12.5420 11.5610 O.2 1 LYS -0.3944
175
+ 163 CB -2.2590 -13.7360 13.0590 C.3 1 LYS -0.0122
176
+ 164 CG -1.0000 -14.5240 12.6580 C.3 1 LYS -0.0440
177
+ 165 CD 0.2470 -13.6430 12.4820 C.3 1 LYS -0.0124
178
+ 166 CE 1.5280 -14.4780 12.3390 C.3 1 LYS -0.0354
179
+ 167 NZ 1.8730 -15.1890 13.5820 N.4 1 LYS 0.2185
180
+ 168 N -4.3460 -11.6170 13.4130 N.am 1 LYS -0.2695
181
+ 169 CA -5.5510 -10.9100 13.8140 C.3 1 LYS 0.0944
182
+ 170 C -5.8630 -9.7830 12.8240 C.2 1 LYS 0.0601
183
+ 171 O -4.9150 -9.2890 12.1730 O.co2 1 LYS -0.5666
184
+ 172 CB -5.3750 -10.3580 15.2360 C.3 1 LYS -0.0177
185
+ 173 CG -5.1810 -11.4870 16.2580 C.3 1 LYS -0.0446
186
+ 174 CD -4.8880 -10.9580 17.6700 C.3 1 LYS -0.0125
187
+ 175 CE -6.0640 -10.1690 18.2580 C.3 1 LYS -0.0354
188
+ 176 NZ -5.8130 -9.8060 19.6630 N.4 1 LYS 0.2185
189
+ 177 OXT -7.0530 -9.4030 12.7570 O.co2 1 LYS -0.5666
190
+ 178 H1 -12.6726 11.0604 15.5807 H 1 LYS 0.2015
191
+ 179 H2 -12.2506 9.5930 14.9658 H 1 LYS 0.2015
192
+ 180 H3 -13.6913 10.2744 14.5542 H 1 LYS 0.2015
193
+ 181 H4 -12.6351 12.0531 13.4088 H 1 LYS 0.1098
194
+ 182 H5 -10.1960 12.0227 13.0769 H 1 LYS 0.0346
195
+ 183 H6 -10.0588 10.5850 14.1450 H 1 LYS 0.0346
196
+ 184 H7 -10.7544 11.8401 16.0737 H 1 LYS 0.0270
197
+ 185 H8 -11.2556 13.2395 15.0652 H 1 LYS 0.0270
198
+ 186 H9 -9.1015 13.6293 16.2481 H 1 LYS 0.0317
199
+ 187 H10 -8.9374 13.6945 14.4605 H 1 LYS 0.0317
200
+ 188 H11 -7.0396 12.5258 15.5562 H 1 LYS 0.0813
201
+ 189 H12 -7.9482 11.4620 14.4295 H 1 LYS 0.0813
202
+ 190 H13 -7.4243 10.3642 16.4754 H 1 LYS 0.1994
203
+ 191 H14 -9.0553 10.5272 16.3247 H 1 LYS 0.1994
204
+ 192 H15 -8.2227 11.5020 17.3572 H 1 LYS 0.1994
205
+ 193 H16 -13.7677 11.2206 11.6971 H 1 LYS 0.1884
206
+ 194 H17 -13.7749 8.6197 10.7519 H 1 LYS 0.0800
207
+ 195 H18 -14.6042 9.5831 8.5711 H 1 LYS 0.0312
208
+ 196 H19 -14.2743 11.2166 9.2415 H 1 LYS 0.0312
209
+ 197 H20 -15.8618 10.8822 11.0377 H 1 LYS 0.0269
210
+ 198 H21 -16.0601 9.1479 10.6137 H 1 LYS 0.0269
211
+ 199 H22 -16.7965 11.4460 8.7388 H 1 LYS 0.0317
212
+ 200 H23 -17.9544 10.6805 9.8790 H 1 LYS 0.0317
213
+ 201 H24 -17.4589 8.4570 8.7669 H 1 LYS 0.0813
214
+ 202 H25 -16.4885 9.3475 7.5454 H 1 LYS 0.0813
215
+ 203 H26 -18.7247 8.9655 6.8113 H 1 LYS 0.1994
216
+ 204 H27 -18.4570 10.5797 6.9902 H 1 LYS 0.1994
217
+ 205 H28 -19.3463 9.7638 8.1096 H 1 LYS 0.1994
218
+ 206 H29 -11.7140 11.2967 9.5123 H 1 ARG 0.1883
219
+ 207 H30 -10.2677 10.0512 7.5276 H 1 ARG 0.0800
220
+ 208 H31 -9.2790 11.8966 9.7509 H 1 ARG 0.0313
221
+ 209 H32 -10.0263 12.3942 8.1951 H 1 ARG 0.0313
222
+ 210 H33 -7.3532 10.9587 8.5274 H 1 ARG 0.0301
223
+ 211 H34 -7.5833 12.7076 8.1886 H 1 ARG 0.0301
224
+ 212 H35 -8.8688 11.9461 6.0726 H 1 ARG 0.0689
225
+ 213 H36 -8.1578 10.3249 6.3771 H 1 ARG 0.0689
226
+ 214 H37 -5.8945 11.5392 6.3651 H 1 ARG 0.2642
227
+ 215 H38 -7.5665 13.3247 3.1167 H 1 ARG 0.2615
228
+ 216 H39 -8.5690 12.2612 4.1398 H 1 ARG 0.2615
229
+ 217 H40 -4.7090 13.1230 5.2138 H 1 ARG 0.2615
230
+ 218 H41 -5.4010 13.8089 3.7193 H 1 ARG 0.2615
231
+ 219 H42 -9.4379 9.9574 11.0226 H 1 GLU 0.1883
232
+ 220 H43 -7.2394 8.1683 10.7872 H 1 GLU 0.0801
233
+ 221 H44 -9.1107 8.6032 13.1632 H 1 GLU 0.0330
234
+ 222 H45 -7.7490 9.6882 12.7214 H 1 GLU 0.0330
235
+ 223 H46 -6.1513 7.8255 13.0472 H 1 GLU 0.0433
236
+ 224 H47 -7.5093 6.7292 13.4723 H 1 GLU 0.0433
237
+ 225 H48 -10.6938 7.5930 11.6354 H 1 LEU 0.1883
238
+ 226 H49 -10.4707 4.8163 12.0687 H 1 LEU 0.0800
239
+ 227 H50 -12.9234 4.7459 11.6564 H 1 LEU 0.0315
240
+ 228 H51 -12.8477 6.4378 11.0577 H 1 LEU 0.0315
241
+ 229 H52 -11.9922 7.1473 13.3030 H 1 LEU 0.0298
242
+ 230 H53 -14.1953 6.9070 14.4532 H 1 LEU 0.0232
243
+ 231 H54 -14.6560 5.6227 13.2849 H 1 LEU 0.0232
244
+ 232 H55 -14.3946 7.3053 12.7130 H 1 LEU 0.0232
245
+ 233 H56 -11.0441 4.9769 14.0624 H 1 LEU 0.0232
246
+ 234 H57 -12.6997 4.2840 14.1363 H 1 LEU 0.0232
247
+ 235 H58 -12.2378 5.6262 15.2371 H 1 LEU 0.0232
248
+ 236 H59 -10.9383 6.6200 9.0330 H 1 ILE 0.1883
249
+ 237 H60 -11.4251 4.2668 7.4180 H 1 ILE 0.0803
250
+ 238 H61 -10.7450 7.1589 6.7150 H 1 ILE 0.0345
251
+ 239 H62 -12.9886 6.4656 7.8849 H 1 ILE 0.0267
252
+ 240 H63 -13.3855 5.6883 6.3148 H 1 ILE 0.0267
253
+ 241 H64 -10.0385 5.5844 4.9137 H 1 ILE 0.0235
254
+ 242 H65 -11.4659 6.5544 4.4154 H 1 ILE 0.0235
255
+ 243 H66 -11.6752 4.8443 4.9240 H 1 ILE 0.0235
256
+ 244 H67 -14.3262 7.9802 6.4457 H 1 ILE 0.0230
257
+ 245 H68 -13.0785 7.8674 5.1585 H 1 ILE 0.0230
258
+ 246 H69 -12.6815 8.6447 6.7285 H 1 ILE 0.0230
259
+ 247 H70 -8.6000 6.4955 7.7963 H 1 GLU 0.1883
260
+ 248 H71 -6.7242 5.1054 6.2697 H 1 GLU 0.0801
261
+ 249 H72 -5.0551 6.0539 7.9849 H 1 GLU 0.0330
262
+ 250 H73 -6.4874 6.7143 8.8447 H 1 GLU 0.0330
263
+ 251 H74 -7.1707 7.8249 6.6601 H 1 GLU 0.0433
264
+ 252 H75 -5.5882 7.3140 5.9808 H 1 GLU 0.0433
265
+ 253 H76 -7.7253 4.4762 9.6444 H 1 SER 0.1884
266
+ 254 H77 -5.9850 2.3995 10.2898 H 1 SER 0.0823
267
+ 255 H78 -7.7158 1.6365 11.8906 H 1 SER 0.0606
268
+ 256 H79 -8.9094 2.7230 11.1022 H 1 SER 0.0606
269
+ 257 H80 -7.4955 4.4663 11.6422 H 1 SER 0.2097
270
+ 258 H81 -8.7588 2.2608 8.0682 H 1 LYS 0.1883
271
+ 259 H82 -8.9071 -0.6278 8.1028 H 1 LYS 0.0800
272
+ 260 H83 -10.3689 -0.3841 6.1528 H 1 LYS 0.0312
273
+ 261 H84 -9.9296 1.3529 6.0242 H 1 LYS 0.0312
274
+ 262 H85 -10.8712 1.7413 8.3032 H 1 LYS 0.0269
275
+ 263 H86 -11.3488 0.0117 8.3865 H 1 LYS 0.0269
276
+ 264 H87 -12.7845 0.3250 6.3744 H 1 LYS 0.0317
277
+ 265 H88 -12.3270 2.0615 6.3303 H 1 LYS 0.0317
278
+ 266 H89 -13.7293 0.6746 8.6714 H 1 LYS 0.0813
279
+ 267 H90 -14.5561 1.6443 7.4053 H 1 LYS 0.0813
280
+ 268 H91 -14.1260 2.9155 9.3725 H 1 LYS 0.1994
281
+ 269 H92 -13.2649 3.5243 8.1087 H 1 LYS 0.1994
282
+ 270 H93 -12.5072 2.6357 9.2688 H 1 LYS 0.1994
283
+ 271 H94 -7.5029 1.7292 5.7128 H 1 TRP 0.1884
284
+ 272 H95 -6.1407 -0.1189 4.0963 H 1 TRP 0.0815
285
+ 273 H96 -4.4622 1.7068 3.7288 H 1 TRP 0.0397
286
+ 274 H97 -5.2982 2.6589 5.0021 H 1 TRP 0.0397
287
+ 275 H98 -6.8253 4.4030 4.0690 H 1 TRP 0.0795
288
+ 276 H99 -8.2518 4.7639 1.9412 H 1 TRP 0.2216
289
+ 277 H100 -5.6879 0.0591 1.5982 H 1 TRP 0.0540
290
+ 278 H101 -8.5826 3.4718 -0.6060 H 1 TRP 0.0541
291
+ 279 H102 -6.3405 -0.2017 -0.7818 H 1 TRP 0.0510
292
+ 280 H103 -7.8842 1.4262 -1.8488 H 1 TRP 0.0530
293
+ 281 H104 -5.0264 1.4368 7.1319 H 1 HIS 0.1885
294
+ 282 H105 -2.6184 0.0641 7.4742 H 1 HIS 0.0824
295
+ 283 H106 -4.4195 1.6708 9.0675 H 1 HIS 0.0491
296
+ 284 H107 -2.6286 1.5343 9.0934 H 1 HIS 0.0491
297
+ 285 H108 -5.5805 -0.5864 10.5558 H 1 HIS 0.2386
298
+ 286 H109 -1.8171 1.0992 11.4761 H 1 HIS 0.0324
299
+ 287 H110 -5.1115 -1.1207 13.0243 H 1 HIS 0.1149
300
+ 288 H111 -5.8854 -1.0118 8.4960 H 1 ARG 0.1883
301
+ 289 H112 -4.9347 -3.3882 9.7273 H 1 ARG 0.0800
302
+ 290 H113 -7.7125 -2.6630 8.6989 H 1 ARG 0.0313
303
+ 291 H114 -7.0615 -2.3854 10.3499 H 1 ARG 0.0313
304
+ 292 H115 -6.6259 -4.9758 10.3493 H 1 ARG 0.0301
305
+ 293 H116 -7.7970 -5.0042 8.9875 H 1 ARG 0.0301
306
+ 294 H117 -9.4099 -3.7175 10.4911 H 1 ARG 0.0689
307
+ 295 H118 -8.2639 -4.0119 11.8426 H 1 ARG 0.0689
308
+ 296 H119 -10.1973 -5.8620 10.7803 H 1 ARG 0.2642
309
+ 297 H120 -6.9391 -7.4647 12.6323 H 1 ARG 0.2615
310
+ 298 H121 -6.9247 -5.7322 12.2069 H 1 ARG 0.2615
311
+ 299 H122 -10.1190 -8.0975 11.2319 H 1 ARG 0.2615
312
+ 300 H123 -8.7027 -8.7802 12.0749 H 1 ARG 0.2615
313
+ 301 H124 -6.0810 -2.7973 6.3501 H 1 LEU 0.1883
314
+ 302 H125 -6.4456 -5.5076 5.6647 H 1 LEU 0.0800
315
+ 303 H126 -5.8668 -4.8240 3.3018 H 1 LEU 0.0315
316
+ 304 H127 -5.5042 -3.1851 3.9414 H 1 LEU 0.0315
317
+ 305 H128 -7.7847 -2.8071 4.5101 H 1 LEU 0.0298
318
+ 306 H129 -8.8273 -2.9897 2.2400 H 1 LEU 0.0232
319
+ 307 H130 -7.5318 -4.1364 1.7569 H 1 LEU 0.0232
320
+ 308 H131 -7.1200 -2.4363 2.1652 H 1 LEU 0.0232
321
+ 309 H132 -8.4640 -5.0515 5.3009 H 1 LEU 0.0232
322
+ 310 H133 -8.4539 -5.6455 3.6057 H 1 LEU 0.0232
323
+ 311 H134 -9.6218 -4.3755 4.1055 H 1 LEU 0.0232
324
+ 312 H135 -3.4891 -3.4754 5.2919 H 1 LEU 0.1883
325
+ 313 H136 -1.9345 -5.7938 4.4282 H 1 LEU 0.0800
326
+ 314 H137 -0.0258 -4.0348 4.5931 H 1 LEU 0.0315
327
+ 315 H138 -1.3433 -2.8491 4.8846 H 1 LEU 0.0315
328
+ 316 H139 -2.4288 -4.2221 2.8113 H 1 LEU 0.0298
329
+ 317 H140 -1.6472 -2.4456 1.2802 H 1 LEU 0.0232
330
+ 318 H141 -0.4200 -1.9467 2.4933 H 1 LEU 0.0232
331
+ 319 H142 -2.1696 -1.7881 2.8681 H 1 LEU 0.0232
332
+ 320 H143 -0.4583 -5.7230 2.6022 H 1 LEU 0.0232
333
+ 321 H144 0.5736 -4.2980 2.2401 H 1 LEU 0.0232
334
+ 322 H145 -0.7459 -4.7612 1.1127 H 1 LEU 0.0232
335
+ 323 H146 -2.0651 -3.7233 7.3970 H 1 PHE 0.1885
336
+ 324 H147 -0.1172 -5.4097 8.7501 H 1 PHE 0.0823
337
+ 325 H148 -0.5383 -4.0965 10.7110 H 1 PHE 0.0474
338
+ 326 H149 -2.0499 -3.4318 10.0041 H 1 PHE 0.0474
339
+ 327 H150 0.6281 -3.2769 7.5544 H 1 PHE 0.0557
340
+ 328 H151 -0.8864 -1.4382 11.1458 H 1 PHE 0.0557
341
+ 329 H152 1.6492 -1.1055 6.8857 H 1 PHE 0.0599
342
+ 330 H153 0.1771 0.7103 10.4992 H 1 PHE 0.0599
343
+ 331 H154 1.3041 0.9229 8.2922 H 1 PHE 0.0559
344
+ 332 H155 -2.3468 -7.0037 7.7591 H 1 HIS 0.1885
345
+ 333 H156 -4.1176 -7.4966 10.0489 H 1 HIS 0.0824
346
+ 334 H157 -3.9149 -9.1532 7.5098 H 1 HIS 0.0491
347
+ 335 H158 -4.7960 -7.5891 7.5727 H 1 HIS 0.0491
348
+ 336 H159 -4.8996 -11.0788 9.3205 H 1 HIS 0.2386
349
+ 337 H160 -7.2331 -7.6272 8.5448 H 1 HIS 0.0324
350
+ 338 H161 -7.2994 -11.6043 10.0920 H 1 HIS 0.1149
351
+ 339 H162 -1.9952 -7.8249 11.2698 H 1 ASP 0.1884
352
+ 340 H163 -0.2966 -10.0660 10.7311 H 1 ASP 0.0819
353
+ 341 H164 0.6517 -9.4960 13.0018 H 1 ASP 0.0478
354
+ 342 H165 -0.6267 -8.2437 13.1578 H 1 ASP 0.0478
355
+ 343 H166 -1.7643 -11.7693 10.5512 H 1 LYS 0.1883
356
+ 344 H167 -3.0073 -13.5569 11.0679 H 1 LYS 0.0800
357
+ 345 H168 -3.0161 -14.4553 13.4046 H 1 LYS 0.0312
358
+ 346 H169 -1.9904 -13.0610 13.8850 H 1 LYS 0.0312
359
+ 347 H170 -1.1998 -15.0379 11.7062 H 1 LYS 0.0269
360
+ 348 H171 -0.7920 -15.2688 13.4403 H 1 LYS 0.0269
361
+ 349 H172 0.3462 -12.9888 13.3608 H 1 LYS 0.0317
362
+ 350 H173 0.1220 -13.0275 11.5789 H 1 LYS 0.0317
363
+ 351 H174 2.3589 -13.8084 12.0722 H 1 LYS 0.0813
364
+ 352 H175 1.3809 -15.2172 11.5378 H 1 LYS 0.0813
365
+ 353 H176 2.7172 -15.7216 13.4412 H 1 LYS 0.1994
366
+ 354 H177 1.1209 -15.8115 13.8329 H 1 LYS 0.1994
367
+ 355 H178 2.0171 -14.5205 14.3226 H 1 LYS 0.1994
368
+ 356 H179 -3.5401 -11.5555 14.0019 H 1 LYS 0.1875
369
+ 357 H180 -6.3930 -11.6178 13.8134 H 1 LYS 0.0726
370
+ 358 H181 -6.2701 -9.7795 15.5082 H 1 LYS 0.0305
371
+ 359 H182 -4.4931 -9.7009 15.2577 H 1 LYS 0.0305
372
+ 360 H183 -4.3377 -12.1147 15.9344 H 1 LYS 0.0269
373
+ 361 H184 -6.0979 -12.0937 16.2918 H 1 LYS 0.0269
374
+ 362 H185 -4.0088 -10.2986 17.6241 H 1 LYS 0.0317
375
+ 363 H186 -4.6719 -11.8120 18.3287 H 1 LYS 0.0317
376
+ 364 H187 -6.9729 -10.7862 18.2039 H 1 LYS 0.0813
377
+ 365 H188 -6.2091 -9.2503 17.6706 H 1 LYS 0.0813
378
+ 366 H189 -6.6005 -9.2896 20.0224 H 1 LYS 0.1994
379
+ 367 H190 -4.9834 -9.2362 19.7198 H 1 LYS 0.1994
380
+ 368 H191 -5.6834 -10.6437 20.2085 H 1 LYS 0.1994
381
+ @<TRIPOS>BOND
382
+ 1 1 2 1
383
+ 2 2 3 1
384
+ 3 2 5 1
385
+ 4 3 4 2
386
+ 5 3 10 am
387
+ 6 5 6 1
388
+ 7 6 7 1
389
+ 8 7 8 1
390
+ 9 8 9 1
391
+ 10 10 11 1
392
+ 11 11 12 1
393
+ 12 11 14 1
394
+ 13 12 13 2
395
+ 14 12 19 am
396
+ 15 14 15 1
397
+ 16 15 16 1
398
+ 17 16 17 1
399
+ 18 17 18 1
400
+ 19 19 20 1
401
+ 20 20 21 1
402
+ 21 20 23 1
403
+ 22 21 22 2
404
+ 23 21 30 am
405
+ 24 23 24 1
406
+ 25 24 25 1
407
+ 26 25 26 1
408
+ 27 26 27 ar
409
+ 28 27 28 ar
410
+ 29 27 29 ar
411
+ 30 30 31 1
412
+ 31 31 32 1
413
+ 32 31 34 1
414
+ 33 32 33 2
415
+ 34 32 39 am
416
+ 35 34 35 1
417
+ 36 35 36 1
418
+ 37 36 37 ar
419
+ 38 36 38 ar
420
+ 39 39 40 1
421
+ 40 40 41 1
422
+ 41 40 43 1
423
+ 42 41 42 2
424
+ 43 41 47 am
425
+ 44 43 44 1
426
+ 45 44 45 1
427
+ 46 44 46 1
428
+ 47 47 48 1
429
+ 48 48 49 1
430
+ 49 48 51 1
431
+ 50 49 50 2
432
+ 51 49 55 am
433
+ 52 51 52 1
434
+ 53 51 53 1
435
+ 54 52 54 1
436
+ 55 55 56 1
437
+ 56 56 57 1
438
+ 57 56 59 1
439
+ 58 57 58 2
440
+ 59 57 64 am
441
+ 60 59 60 1
442
+ 61 60 61 1
443
+ 62 61 62 ar
444
+ 63 61 63 ar
445
+ 64 64 65 1
446
+ 65 65 66 1
447
+ 66 65 68 1
448
+ 67 66 67 2
449
+ 68 66 70 am
450
+ 69 68 69 1
451
+ 70 70 71 1
452
+ 71 71 72 1
453
+ 72 71 74 1
454
+ 73 72 73 2
455
+ 74 72 79 am
456
+ 75 74 75 1
457
+ 76 75 76 1
458
+ 77 76 77 1
459
+ 78 77 78 1
460
+ 79 79 80 1
461
+ 80 80 81 1
462
+ 81 80 83 1
463
+ 82 81 82 2
464
+ 83 81 93 am
465
+ 84 83 84 1
466
+ 85 84 85 2
467
+ 86 84 86 1
468
+ 87 85 87 1
469
+ 88 86 88 ar
470
+ 89 86 89 ar
471
+ 90 87 88 1
472
+ 91 88 90 ar
473
+ 92 89 91 ar
474
+ 93 90 92 ar
475
+ 94 91 92 ar
476
+ 95 93 94 1
477
+ 96 94 95 1
478
+ 97 94 97 1
479
+ 98 95 96 2
480
+ 99 95 103 am
481
+ 100 97 98 1
482
+ 101 98 99 1
483
+ 102 98 100 2
484
+ 103 99 101 1
485
+ 104 100 102 1
486
+ 105 101 102 2
487
+ 106 103 104 1
488
+ 107 104 105 1
489
+ 108 104 107 1
490
+ 109 105 106 2
491
+ 110 105 114 am
492
+ 111 107 108 1
493
+ 112 108 109 1
494
+ 113 109 110 1
495
+ 114 110 111 ar
496
+ 115 111 112 ar
497
+ 116 111 113 ar
498
+ 117 114 115 1
499
+ 118 115 116 1
500
+ 119 115 118 1
501
+ 120 116 117 2
502
+ 121 116 122 am
503
+ 122 118 119 1
504
+ 123 119 120 1
505
+ 124 119 121 1
506
+ 125 122 123 1
507
+ 126 123 124 1
508
+ 127 123 126 1
509
+ 128 124 125 2
510
+ 129 124 130 am
511
+ 130 126 127 1
512
+ 131 127 128 1
513
+ 132 127 129 1
514
+ 133 130 131 1
515
+ 134 131 132 1
516
+ 135 131 134 1
517
+ 136 132 133 2
518
+ 137 132 141 am
519
+ 138 134 135 1
520
+ 139 135 136 ar
521
+ 140 135 137 ar
522
+ 141 136 138 ar
523
+ 142 137 139 ar
524
+ 143 138 140 ar
525
+ 144 139 140 ar
526
+ 145 141 142 1
527
+ 146 142 143 1
528
+ 147 142 145 1
529
+ 148 143 144 2
530
+ 149 143 151 am
531
+ 150 145 146 1
532
+ 151 146 147 1
533
+ 152 146 148 2
534
+ 153 147 149 1
535
+ 154 148 150 1
536
+ 155 149 150 2
537
+ 156 151 152 1
538
+ 157 152 153 1
539
+ 158 152 155 1
540
+ 159 153 154 2
541
+ 160 153 159 am
542
+ 161 155 156 1
543
+ 162 156 157 ar
544
+ 163 156 158 ar
545
+ 164 159 160 1
546
+ 165 160 161 1
547
+ 166 160 163 1
548
+ 167 161 162 2
549
+ 168 161 168 am
550
+ 169 163 164 1
551
+ 170 164 165 1
552
+ 171 165 166 1
553
+ 172 166 167 1
554
+ 173 168 169 1
555
+ 174 169 170 1
556
+ 175 169 172 1
557
+ 176 170 171 ar
558
+ 177 170 177 ar
559
+ 178 172 173 1
560
+ 179 173 174 1
561
+ 180 174 175 1
562
+ 181 175 176 1
563
+ 182 1 178 1
564
+ 183 1 179 1
565
+ 184 1 180 1
566
+ 185 2 181 1
567
+ 186 5 182 1
568
+ 187 5 183 1
569
+ 188 6 184 1
570
+ 189 6 185 1
571
+ 190 7 186 1
572
+ 191 7 187 1
573
+ 192 8 188 1
574
+ 193 8 189 1
575
+ 194 9 190 1
576
+ 195 9 191 1
577
+ 196 9 192 1
578
+ 197 10 193 1
579
+ 198 11 194 1
580
+ 199 14 195 1
581
+ 200 14 196 1
582
+ 201 15 197 1
583
+ 202 15 198 1
584
+ 203 16 199 1
585
+ 204 16 200 1
586
+ 205 17 201 1
587
+ 206 17 202 1
588
+ 207 18 203 1
589
+ 208 18 204 1
590
+ 209 18 205 1
591
+ 210 19 206 1
592
+ 211 20 207 1
593
+ 212 23 208 1
594
+ 213 23 209 1
595
+ 214 24 210 1
596
+ 215 24 211 1
597
+ 216 25 212 1
598
+ 217 25 213 1
599
+ 218 26 214 1
600
+ 219 28 215 1
601
+ 220 28 216 1
602
+ 221 29 217 1
603
+ 222 29 218 1
604
+ 223 30 219 1
605
+ 224 31 220 1
606
+ 225 34 221 1
607
+ 226 34 222 1
608
+ 227 35 223 1
609
+ 228 35 224 1
610
+ 229 39 225 1
611
+ 230 40 226 1
612
+ 231 43 227 1
613
+ 232 43 228 1
614
+ 233 44 229 1
615
+ 234 45 230 1
616
+ 235 45 231 1
617
+ 236 45 232 1
618
+ 237 46 233 1
619
+ 238 46 234 1
620
+ 239 46 235 1
621
+ 240 47 236 1
622
+ 241 48 237 1
623
+ 242 51 238 1
624
+ 243 52 239 1
625
+ 244 52 240 1
626
+ 245 53 241 1
627
+ 246 53 242 1
628
+ 247 53 243 1
629
+ 248 54 244 1
630
+ 249 54 245 1
631
+ 250 54 246 1
632
+ 251 55 247 1
633
+ 252 56 248 1
634
+ 253 59 249 1
635
+ 254 59 250 1
636
+ 255 60 251 1
637
+ 256 60 252 1
638
+ 257 64 253 1
639
+ 258 65 254 1
640
+ 259 68 255 1
641
+ 260 68 256 1
642
+ 261 69 257 1
643
+ 262 70 258 1
644
+ 263 71 259 1
645
+ 264 74 260 1
646
+ 265 74 261 1
647
+ 266 75 262 1
648
+ 267 75 263 1
649
+ 268 76 264 1
650
+ 269 76 265 1
651
+ 270 77 266 1
652
+ 271 77 267 1
653
+ 272 78 268 1
654
+ 273 78 269 1
655
+ 274 78 270 1
656
+ 275 79 271 1
657
+ 276 80 272 1
658
+ 277 83 273 1
659
+ 278 83 274 1
660
+ 279 85 275 1
661
+ 280 87 276 1
662
+ 281 89 277 1
663
+ 282 90 278 1
664
+ 283 91 279 1
665
+ 284 92 280 1
666
+ 285 93 281 1
667
+ 286 94 282 1
668
+ 287 97 283 1
669
+ 288 97 284 1
670
+ 289 99 285 1
671
+ 290 100 286 1
672
+ 291 101 287 1
673
+ 292 103 288 1
674
+ 293 104 289 1
675
+ 294 107 290 1
676
+ 295 107 291 1
677
+ 296 108 292 1
678
+ 297 108 293 1
679
+ 298 109 294 1
680
+ 299 109 295 1
681
+ 300 110 296 1
682
+ 301 112 297 1
683
+ 302 112 298 1
684
+ 303 113 299 1
685
+ 304 113 300 1
686
+ 305 114 301 1
687
+ 306 115 302 1
688
+ 307 118 303 1
689
+ 308 118 304 1
690
+ 309 119 305 1
691
+ 310 120 306 1
692
+ 311 120 307 1
693
+ 312 120 308 1
694
+ 313 121 309 1
695
+ 314 121 310 1
696
+ 315 121 311 1
697
+ 316 122 312 1
698
+ 317 123 313 1
699
+ 318 126 314 1
700
+ 319 126 315 1
701
+ 320 127 316 1
702
+ 321 128 317 1
703
+ 322 128 318 1
704
+ 323 128 319 1
705
+ 324 129 320 1
706
+ 325 129 321 1
707
+ 326 129 322 1
708
+ 327 130 323 1
709
+ 328 131 324 1
710
+ 329 134 325 1
711
+ 330 134 326 1
712
+ 331 136 327 1
713
+ 332 137 328 1
714
+ 333 138 329 1
715
+ 334 139 330 1
716
+ 335 140 331 1
717
+ 336 141 332 1
718
+ 337 142 333 1
719
+ 338 145 334 1
720
+ 339 145 335 1
721
+ 340 147 336 1
722
+ 341 148 337 1
723
+ 342 149 338 1
724
+ 343 151 339 1
725
+ 344 152 340 1
726
+ 345 155 341 1
727
+ 346 155 342 1
728
+ 347 159 343 1
729
+ 348 160 344 1
730
+ 349 163 345 1
731
+ 350 163 346 1
732
+ 351 164 347 1
733
+ 352 164 348 1
734
+ 353 165 349 1
735
+ 354 165 350 1
736
+ 355 166 351 1
737
+ 356 166 352 1
738
+ 357 167 353 1
739
+ 358 167 354 1
740
+ 359 167 355 1
741
+ 360 168 356 1
742
+ 361 169 357 1
743
+ 362 172 358 1
744
+ 363 172 359 1
745
+ 364 173 360 1
746
+ 365 173 361 1
747
+ 366 174 362 1
748
+ 367 174 363 1
749
+ 368 175 364 1
750
+ 369 175 365 1
751
+ 370 176 366 1
752
+ 371 176 367 1
753
+ 372 176 368 1
754
+ @<TRIPOS>SUBSTRUCTURE
755
+ 1 LYS 1
756
+
1oqp/1oqp_ligand.sdf ADDED
@@ -0,0 +1,744 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1oqp_ligand
2
+ -I-interpret-
3
+
4
+ 367371 0 0 0 0 0 0 0 0999 V2000
5
+ -12.7250 10.4610 14.7720 N 0 3 0 0 0
6
+ -12.0820 11.1270 13.6240 C 0 0 0 0 0
7
+ -12.1550 10.2260 12.3880 C 0 0 0 0 0
8
+ -11.3170 9.3410 12.2170 O 0 0 0 0 0
9
+ -10.6280 11.5050 13.9460 C 0 0 0 0 0
10
+ -10.5240 12.4250 15.1710 C 0 0 0 0 0
11
+ -9.1220 13.0360 15.3220 C 0 0 0 0 0
12
+ -7.9910 12.0000 15.3880 C 0 0 0 0 0
13
+ -8.1890 11.0210 16.4720 N 0 3 0 0 0
14
+ -13.1630 10.4410 11.5340 N 0 0 0 0 0
15
+ -13.4210 9.5910 10.3760 C 0 0 0 0 0
16
+ -12.1490 9.3340 9.5690 C 0 0 0 0 0
17
+ -11.8450 8.1870 9.2660 O 0 0 0 0 0
18
+ -14.5300 10.1770 9.4940 C 0 0 0 0 0
19
+ -15.8880 10.1570 10.2110 C 0 0 0 0 0
20
+ -17.0500 10.5190 9.2740 C 0 0 0 0 0
21
+ -17.3370 9.4160 8.2420 C 0 0 0 0 0
22
+ -18.5630 9.7040 7.4780 N 0 3 0 0 0
23
+ -11.3840 10.3860 9.2640 N 0 0 0 0 0
24
+ -10.0940 10.2820 8.5890 C 0 0 0 0 0
25
+ -9.2430 9.1530 9.1880 C 0 0 0 0 0
26
+ -8.8150 8.2410 8.4810 O 0 0 0 0 0
27
+ -9.3890 11.6440 8.6860 C 0 0 0 0 0
28
+ -8.0000 11.7010 8.0370 C 0 0 0 0 0
29
+ -8.0290 11.4060 6.5340 C 0 0 0 0 0
30
+ -6.7690 11.8420 5.9130 N 0 0 0 0 0
31
+ -6.6560 12.5990 4.8100 C 0 0 0 0 0
32
+ -7.6750 12.7390 3.9570 N 0 0 0 0 0
33
+ -5.5000 13.2250 4.5620 N 0 0 0 0 0
34
+ -9.0330 9.2030 10.5060 N 0 0 0 0 0
35
+ -8.2460 8.2170 11.2280 C 0 0 0 0 0
36
+ -8.9000 6.8430 11.0950 C 0 0 0 0 0
37
+ -8.2390 5.8690 10.7360 O 0 0 0 0 0
38
+ -8.1170 8.6520 12.6940 C 0 0 0 0 0
39
+ -7.1540 7.7700 13.4960 C 0 0 0 0 0
40
+ -7.0850 8.2460 14.9440 C 0 0 0 0 0
41
+ -7.9470 7.8000 15.7320 O 0 0 0 0 0
42
+ -6.1990 9.0800 15.2300 O 0 0 0 0 0
43
+ -10.2020 6.7600 11.3820 N 0 0 0 0 0
44
+ -10.9320 5.4980 11.3390 C 0 0 0 0 0
45
+ -10.8370 4.8400 9.9580 C 0 0 0 0 0
46
+ -10.7470 3.6200 9.8600 O 0 0 0 0 0
47
+ -12.3980 5.7080 11.7470 C 0 0 0 0 0
48
+ -12.5800 6.2250 13.1850 C 0 0 0 0 0
49
+ -14.0610 6.5370 13.4260 C 0 0 0 0 0
50
+ -12.1070 5.2060 14.2290 C 0 0 0 0 0
51
+ -10.8600 5.6340 8.8860 N 0 0 0 0 0
52
+ -10.7780 5.1510 7.5150 C 0 0 0 0 0
53
+ -9.3440 4.7180 7.2050 C 0 0 0 0 0
54
+ -9.1250 3.5980 6.7430 O 0 0 0 0 0
55
+ -11.3040 6.2260 6.5500 C 0 0 0 0 0
56
+ -12.8020 6.4840 6.8010 C 0 0 0 0 0
57
+ -11.1070 5.7700 5.0980 C 0 0 0 0 0
58
+ -13.2540 7.8400 6.2440 C 0 0 0 0 0
59
+ -8.3590 5.5780 7.4800 N 0 0 0 0 0
60
+ -6.9460 5.2370 7.3390 C 0 0 0 0 0
61
+ -6.6240 3.9160 8.0550 C 0 0 0 0 0
62
+ -5.9260 3.0590 7.5100 O 0 0 0 0 0
63
+ -6.0940 6.3960 7.8680 C 0 0 0 0 0
64
+ -6.1230 7.5920 6.9010 C 0 0 0 0 0
65
+ -5.4670 8.8410 7.4900 C 0 0 0 0 0
66
+ -5.5790 9.0280 8.7220 O 0 0 0 0 0
67
+ -4.8710 9.6000 6.6960 O 0 0 0 0 0
68
+ -7.1840 3.7310 9.2550 N 0 0 0 0 0
69
+ -7.0480 2.5020 10.0260 C 0 0 0 0 0
70
+ -7.4410 1.2560 9.2230 C 0 0 0 0 0
71
+ -6.9210 0.1770 9.4950 O 0 0 0 0 0
72
+ -7.8440 2.5760 11.3330 C 0 0 0 0 0
73
+ -7.3840 3.6540 12.1220 O 0 0 0 0 0
74
+ -8.3450 1.3680 8.2460 N 0 0 0 0 0
75
+ -8.7460 0.2290 7.4320 C 0 0 0 0 0
76
+ -7.6240 -0.1480 6.4580 C 0 0 0 0 0
77
+ -7.2250 -1.3100 6.4150 O 0 0 0 0 0
78
+ -10.0700 0.5110 6.7180 C 0 0 0 0 0
79
+ -11.1820 0.8660 7.7140 C 0 0 0 0 0
80
+ -12.4900 1.1920 6.9840 C 0 0 0 0 0
81
+ -13.6210 1.5150 7.9700 C 0 0 0 0 0
82
+ -13.3590 2.7450 8.7410 N 0 3 0 0 0
83
+ -7.0800 0.8230 5.7100 N 0 0 0 0 0
84
+ -5.8860 0.6010 4.8880 C 0 0 0 0 0
85
+ -4.7770 -0.0060 5.7460 C 0 0 0 0 0
86
+ -4.1770 -1.0110 5.3630 O 0 0 0 0 0
87
+ -5.4300 1.9040 4.2130 C 0 0 0 0 0
88
+ -6.3450 2.4860 3.1770 C 0 0 0 0 0
89
+ -6.9230 3.7060 3.2380 C 0 0 0 0 0
90
+ -6.6600 1.9740 1.8470 C 0 0 0 0 0
91
+ -7.6550 3.9380 2.0920 N 0 0 0 0 0
92
+ -7.4860 2.9250 1.1760 C 0 0 0 0 0
93
+ -6.2890 0.8240 1.1200 C 0 0 0 0 0
94
+ -7.9360 2.7390 -0.1370 C 0 0 0 0 0
95
+ -6.6900 0.6570 -0.2200 C 0 0 0 0 0
96
+ -7.5380 1.5920 -0.8350 C 0 0 0 0 0
97
+ -4.5460 0.5850 6.9230 N 0 0 0 0 0
98
+ -3.6260 0.0440 7.9150 C 0 0 0 0 0
99
+ -3.9430 -1.4300 8.1810 C 0 0 0 0 0
100
+ -3.0810 -2.2940 8.0390 O 0 0 0 0 0
101
+ -3.5730 0.9730 9.1480 C 0 0 0 0 0
102
+ -3.6410 0.3410 10.5220 C 0 0 0 0 0
103
+ -4.7200 -0.3250 11.0580 N 0 0 0 0 0
104
+ -2.7560 0.5520 11.5460 C 0 0 0 0 0
105
+ -4.4540 -0.5740 12.3500 C 0 0 0 0 0
106
+ -3.2660 -0.0560 12.6950 N 0 0 0 0 0
107
+ -5.1950 -1.7350 8.5170 N 0 0 0 0 0
108
+ -5.6010 -3.0700 8.9120 C 0 0 0 0 0
109
+ -5.4370 -4.0840 7.7810 C 0 0 0 0 0
110
+ -5.0150 -5.2020 8.0550 O 0 0 0 0 0
111
+ -7.0290 -3.0460 9.4710 C 0 0 0 0 0
112
+ -7.4740 -4.4530 9.8830 C 0 0 0 0 0
113
+ -8.6360 -4.3950 10.8810 C 0 0 0 0 0
114
+ -9.2250 -5.7240 11.0910 N 0 0 0 0 0
115
+ -8.6070 -6.7730 11.6520 C 0 0 0 0 0
116
+ -7.3980 -6.6470 12.2060 N 0 0 0 0 0
117
+ -9.1870 -7.9750 11.6530 N 0 0 0 0 0
118
+ -5.7830 -3.7340 6.5340 N 0 0 0 0 0
119
+ -5.7310 -4.7030 5.4370 C 0 0 0 0 0
120
+ -4.3320 -5.3110 5.3210 C 0 0 0 0 0
121
+ -4.1750 -6.5280 5.2660 O 0 0 0 0 0
122
+ -6.1170 -4.0880 4.0800 C 0 0 0 0 0
123
+ -7.5860 -3.6830 3.8750 C 0 0 0 0 0
124
+ -7.7800 -3.2830 2.4050 C 0 0 0 0 0
125
+ -8.6030 -4.7650 4.2480 C 0 0 0 0 0
126
+ -3.3090 -4.4580 5.2460 N 0 0 0 0 0
127
+ -1.9370 -4.9220 5.0990 C 0 0 0 0 0
128
+ -1.3930 -5.3760 6.4500 C 0 0 0 0 0
129
+ -0.8450 -6.4710 6.5490 O 0 0 0 0 0
130
+ -1.0950 -3.8250 4.4420 C 0 0 0 0 0
131
+ -1.4160 -3.8120 2.9380 C 0 0 0 0 0
132
+ -1.4130 -2.3990 2.3540 C 0 0 0 0 0
133
+ -0.4430 -4.7120 2.1690 C 0 0 0 0 0
134
+ -1.5860 -4.5930 7.5160 N 0 0 0 0 0
135
+ -1.1190 -4.9670 8.8520 C 0 0 0 0 0
136
+ -2.0530 -6.0110 9.4930 C 0 0 0 0 0
137
+ -2.2850 -5.9690 10.7020 O 0 0 0 0 0
138
+ -1.0180 -3.7440 9.7860 C 0 0 0 0 0
139
+ -0.2670 -2.4880 9.3610 C 0 0 0 0 0
140
+ 0.4920 -2.4000 8.1770 C 0 0 0 0 0
141
+ -0.3550 -1.3630 10.2040 C 0 0 0 0 0
142
+ 1.0740 -1.1730 7.8020 C 0 0 0 0 0
143
+ 0.2390 -0.1450 9.8360 C 0 0 0 0 0
144
+ 0.9110 -0.0350 8.6130 C 0 0 0 0 0
145
+ -2.5880 -6.9690 8.7290 N 0 0 0 0 0
146
+ -3.5100 -7.9640 9.2600 C 0 0 0 0 0
147
+ -2.6990 -9.0970 9.8880 C 0 0 0 0 0
148
+ -2.7510 -10.2420 9.4370 O 0 0 0 0 0
149
+ -4.4600 -8.4550 8.1620 C 0 0 0 0 0
150
+ -5.6700 -9.1590 8.7200 C 0 0 0 0 0
151
+ -5.6970 -10.4310 9.2470 N 0 0 0 0 0
152
+ -6.9260 -8.6280 8.8450 C 0 0 0 0 0
153
+ -6.9590 -10.6700 9.6480 C 0 0 0 0 0
154
+ -7.7430 -9.6010 9.4270 N 0 0 0 0 0
155
+ -1.9050 -8.7520 10.9060 N 0 0 0 0 0
156
+ -0.9180 -9.6260 11.5250 C 0 0 0 0 0
157
+ -1.6100 -10.7670 12.2700 C 0 0 0 0 0
158
+ -1.7530 -10.7270 13.4910 O 0 0 0 0 0
159
+ -0.0040 -8.8080 12.4480 C 0 0 0 0 0
160
+ 0.8590 -7.8290 11.6610 C 0 0 0 0 0
161
+ 1.8580 -8.3000 11.0750 O 0 0 0 0 0
162
+ 0.5030 -6.6310 11.6500 O 0 0 0 0 0
163
+ -2.0450 -11.7780 11.5110 N 0 0 0 0 0
164
+ -2.8830 -12.8890 11.9330 C 0 0 0 0 0
165
+ -4.2630 -12.3430 12.2990 C 0 0 0 0 0
166
+ -5.2250 -12.5420 11.5610 O 0 0 0 0 0
167
+ -2.2590 -13.7360 13.0590 C 0 0 0 0 0
168
+ -1.0000 -14.5240 12.6580 C 0 0 0 0 0
169
+ 0.2470 -13.6430 12.4820 C 0 0 0 0 0
170
+ 1.5280 -14.4780 12.3390 C 0 0 0 0 0
171
+ 1.8730 -15.1890 13.5820 N 0 3 0 0 0
172
+ -4.3460 -11.6170 13.4130 N 0 0 0 0 0
173
+ -5.5510 -10.9100 13.8140 C 0 0 0 0 0
174
+ -5.8630 -9.7830 12.8240 C 0 0 0 0 0
175
+ -4.9150 -9.2890 12.1730 O 0 0 0 0 0
176
+ -5.3750 -10.3580 15.2360 C 0 0 0 0 0
177
+ -5.1810 -11.4870 16.2580 C 0 0 0 0 0
178
+ -4.8880 -10.9580 17.6700 C 0 0 0 0 0
179
+ -6.0640 -10.1690 18.2580 C 0 0 0 0 0
180
+ -5.8130 -9.8060 19.6630 N 0 3 0 0 0
181
+ -7.0530 -9.4030 12.7570 O 0 0 0 0 0
182
+ -13.6867 10.2222 14.5301 H 0 0 0 0 0
183
+ -12.2101 9.6112 15.0026 H 0 0 0 0 0
184
+ -12.7214 11.0906 15.5745 H 0 0 0 0 0
185
+ -12.6205 12.0510 13.4135 H 0 0 0 0 0
186
+ -10.2183 12.0369 13.0873 H 0 0 0 0 0
187
+ -10.0800 10.5882 14.1636 H 0 0 0 0 0
188
+ -10.7318 11.8299 16.0602 H 0 0 0 0 0
189
+ -11.2368 13.2398 15.0442 H 0 0 0 0 0
190
+ -9.1099 13.5872 16.2623 H 0 0 0 0 0
191
+ -8.9428 13.6537 14.4420 H 0 0 0 0 0
192
+ -7.0581 12.5305 15.5787 H 0 0 0 0 0
193
+ -7.9744 11.4578 14.4425 H 0 0 0 0 0
194
+ -7.4147 10.3570 16.4745 H 0 0 0 0 0
195
+ -8.2229 11.5089 17.3671 H 0 0 0 0 0
196
+ -9.0659 10.5220 16.3219 H 0 0 0 0 0
197
+ -13.7798 11.2362 11.7003 H 0 0 0 0 0
198
+ -13.7668 8.6277 10.7508 H 0 0 0 0 0
199
+ -14.6077 9.5732 8.5899 H 0 0 0 0 0
200
+ -14.2768 11.2116 9.2623 H 0 0 0 0 0
201
+ -15.8576 10.8959 11.0117 H 0 0 0 0 0
202
+ -16.0576 9.1470 10.5841 H 0 0 0 0 0
203
+ -16.7766 11.4245 8.7323 H 0 0 0 0 0
204
+ -17.9445 10.6523 9.8824 H 0 0 0 0 0
205
+ -17.4713 8.4724 8.7708 H 0 0 0 0 0
206
+ -16.4990 9.3645 7.5469 H 0 0 0 0 0
207
+ -18.7256 8.9561 6.8037 H 0 0 0 0 0
208
+ -19.3548 9.7643 8.1181 H 0 0 0 0 0
209
+ -18.4546 10.5903 6.9849 H 0 0 0 0 0
210
+ -11.7206 11.3149 9.5173 H 0 0 0 0 0
211
+ -10.2421 10.0273 7.5396 H 0 0 0 0 0
212
+ -9.2501 11.8522 9.7469 H 0 0 0 0 0
213
+ -10.0147 12.3614 8.1550 H 0 0 0 0 0
214
+ -7.3798 10.9412 8.5126 H 0 0 0 0 0
215
+ -7.6127 12.7112 8.1697 H 0 0 0 0 0
216
+ -8.8595 11.9450 6.0781 H 0 0 0 0 0
217
+ -8.1529 10.3340 6.3807 H 0 0 0 0 0
218
+ -5.9029 11.5422 6.3607 H 0 0 0 0 0
219
+ -8.5603 12.2658 4.1380 H 0 0 0 0 0
220
+ -5.4020 13.8033 3.7275 H 0 0 0 0 0
221
+ -4.7167 13.1240 5.2074 H 0 0 0 0 0
222
+ -9.4460 9.9725 11.0329 H 0 0 0 0 0
223
+ -7.2430 8.1464 10.8072 H 0 0 0 0 0
224
+ -9.1024 8.5713 13.1529 H 0 0 0 0 0
225
+ -7.7249 9.6690 12.7060 H 0 0 0 0 0
226
+ -6.1603 7.8319 13.0524 H 0 0 0 0 0
227
+ -7.5121 6.7407 13.4756 H 0 0 0 0 0
228
+ -8.5091 7.1744 15.2690 H 0 0 0 0 0
229
+ -10.7037 7.6097 11.6405 H 0 0 0 0 0
230
+ -10.4683 4.8204 12.0560 H 0 0 0 0 0
231
+ -12.8922 4.7383 11.6872 H 0 0 0 0 0
232
+ -12.8151 6.4605 11.0778 H 0 0 0 0 0
233
+ -11.9718 7.1230 13.2937 H 0 0 0 0 0
234
+ -14.3903 7.2984 12.7189 H 0 0 0 0 0
235
+ -14.6495 5.6303 13.2858 H 0 0 0 0 0
236
+ -14.1928 6.9035 14.4441 H 0 0 0 0 0
237
+ -12.6818 4.2859 14.1232 H 0 0 0 0 0
238
+ -11.0488 4.9946 14.0751 H 0 0 0 0 0
239
+ -12.2554 5.6158 15.2281 H 0 0 0 0 0
240
+ -10.9398 6.6398 9.0360 H 0 0 0 0 0
241
+ -11.4107 4.2731 7.3843 H 0 0 0 0 0
242
+ -10.7467 7.1467 6.7228 H 0 0 0 0 0
243
+ -12.9716 6.4846 7.8777 H 0 0 0 0 0
244
+ -13.3711 5.7024 6.2976 H 0 0 0 0 0
245
+ -10.0457 5.6073 4.9104 H 0 0 0 0 0
246
+ -11.6530 4.8411 4.9330 H 0 0 0 0 0
247
+ -11.4830 6.5388 4.4229 H 0 0 0 0 0
248
+ -12.6860 8.6364 6.7248 H 0 0 0 0 0
249
+ -13.0795 7.8659 5.1684 H 0 0 0 0 0
250
+ -14.3165 7.9778 6.4444 H 0 0 0 0 0
251
+ -8.6048 6.5139 7.8026 H 0 0 0 0 0
252
+ -6.7114 5.0860 6.2853 H 0 0 0 0 0
253
+ -5.0640 6.0539 7.9684 H 0 0 0 0 0
254
+ -6.4976 6.7149 8.8290 H 0 0 0 0 0
255
+ -7.1662 7.8284 6.6914 H 0 0 0 0 0
256
+ -5.5681 7.3125 6.0054 H 0 0 0 0 0
257
+ -6.0792 8.3062 9.1099 H 0 0 0 0 0
258
+ -7.7362 4.4911 9.6521 H 0 0 0 0 0
259
+ -5.9898 2.4056 10.2691 H 0 0 0 0 0
260
+ -7.7108 1.6461 11.8858 H 0 0 0 0 0
261
+ -8.8984 2.7269 11.1014 H 0 0 0 0 0
262
+ -7.8893 3.6907 12.9375 H 0 0 0 0 0
263
+ -8.7671 2.2787 8.0647 H 0 0 0 0 0
264
+ -8.9157 -0.6308 8.0800 H 0 0 0 0 0
265
+ -10.3669 -0.3860 6.1745 H 0 0 0 0 0
266
+ -9.9262 1.3566 6.0455 H 0 0 0 0 0
267
+ -10.8731 1.7412 8.2856 H 0 0 0 0 0
268
+ -11.3508 0.0112 8.3689 H 0 0 0 0 0
269
+ -12.7829 0.3219 6.3965 H 0 0 0 0 0
270
+ -12.3239 2.0645 6.3522 H 0 0 0 0 0
271
+ -13.7026 0.6864 8.6735 H 0 0 0 0 0
272
+ -14.5362 1.6641 7.3970 H 0 0 0 0 0
273
+ -14.1357 2.9165 9.3796 H 0 0 0 0 0
274
+ -12.4969 2.6332 9.2746 H 0 0 0 0 0
275
+ -13.2639 3.5328 8.1001 H 0 0 0 0 0
276
+ -7.5113 1.7473 5.7129 H 0 0 0 0 0
277
+ -6.1292 -0.1017 4.0910 H 0 0 0 0 0
278
+ -4.5036 1.6624 3.6919 H 0 0 0 0 0
279
+ -5.3679 2.6468 5.0083 H 0 0 0 0 0
280
+ -6.8253 4.4036 4.0698 H 0 0 0 0 0
281
+ -5.6845 0.0549 1.6009 H 0 0 0 0 0
282
+ -8.5862 3.4758 -0.6086 H 0 0 0 0 0
283
+ -6.3386 -0.2064 -0.7849 H 0 0 0 0 0
284
+ -7.8861 1.4253 -1.8544 H 0 0 0 0 0
285
+ -5.0360 1.4539 7.1361 H 0 0 0 0 0
286
+ -2.6012 0.0314 7.5440 H 0 0 0 0 0
287
+ -4.4621 1.5993 9.0749 H 0 0 0 0 0
288
+ -2.5976 1.4572 9.1018 H 0 0 0 0 0
289
+ -1.8162 1.0997 11.4761 H 0 0 0 0 0
290
+ -5.1121 -1.1212 13.0249 H 0 0 0 0 0
291
+ -5.8992 -0.9974 8.4956 H 0 0 0 0 0
292
+ -4.9342 -3.4042 9.7068 H 0 0 0 0 0
293
+ -7.7032 -2.6756 8.6987 H 0 0 0 0 0
294
+ -7.0531 -2.3984 10.3474 H 0 0 0 0 0
295
+ -6.6331 -4.9599 10.3563 H 0 0 0 0 0
296
+ -7.8052 -4.9883 8.9932 H 0 0 0 0 0
297
+ -9.4047 -3.7338 10.4809 H 0 0 0 0 0
298
+ -8.2565 -4.0287 11.8349 H 0 0 0 0 0
299
+ -10.1878 -5.8606 10.7833 H 0 0 0 0 0
300
+ -6.9384 -7.4593 12.6176 H 0 0 0 0 0
301
+ -6.9344 -5.7385 12.2174 H 0 0 0 0 0
302
+ -10.1048 -8.0988 11.2256 H 0 0 0 0 0
303
+ -6.0870 -2.7786 6.3464 H 0 0 0 0 0
304
+ -6.4615 -5.4748 5.6795 H 0 0 0 0 0
305
+ -5.9211 -4.8642 3.3402 H 0 0 0 0 0
306
+ -5.5448 -3.1634 4.0040 H 0 0 0 0 0
307
+ -7.7789 -2.8525 4.5541 H 0 0 0 0 0
308
+ -7.1255 -2.4440 2.1687 H 0 0 0 0 0
309
+ -7.5337 -4.1294 1.7639 H 0 0 0 0 0
310
+ -8.8180 -2.9926 2.2427 H 0 0 0 0 0
311
+ -8.4302 -5.6506 3.6365 H 0 0 0 0 0
312
+ -8.4890 -5.0213 5.3013 H 0 0 0 0 0
313
+ -9.6113 -4.3907 4.0709 H 0 0 0 0 0
314
+ -3.4927 -3.4558 5.2928 H 0 0 0 0 0
315
+ -1.8947 -5.7910 4.4423 H 0 0 0 0 0
316
+ -0.0343 -4.0216 4.5979 H 0 0 0 0 0
317
+ -1.3288 -2.8566 4.8843 H 0 0 0 0 0
318
+ -2.4267 -4.2045 2.8255 H 0 0 0 0 0
319
+ -2.1630 -1.7947 2.8643 H 0 0 0 0 0
320
+ -0.4286 -1.9520 2.4927 H 0 0 0 0 0
321
+ -1.6452 -2.4465 1.2901 H 0 0 0 0 0
322
+ 0.5755 -4.3526 2.3157 H 0 0 0 0 0
323
+ -0.5258 -5.7340 2.5388 H 0 0 0 0 0
324
+ -0.6890 -4.6873 1.1074 H 0 0 0 0 0
325
+ -2.0746 -3.7059 7.3946 H 0 0 0 0 0
326
+ -0.1248 -5.3958 8.7259 H 0 0 0 0 0
327
+ -0.4520 -4.1123 10.6416 H 0 0 0 0 0
328
+ -2.0498 -3.4097 9.8945 H 0 0 0 0 0
329
+ 0.6289 -3.2817 7.5509 H 0 0 0 0 0
330
+ -0.8893 -1.4386 11.1511 H 0 0 0 0 0
331
+ 1.6524 -1.1052 6.8806 H 0 0 0 0 0
332
+ 0.1768 0.7150 10.5028 H 0 0 0 0 0
333
+ 1.3063 0.9282 8.2904 H 0 0 0 0 0
334
+ -2.3420 -7.0044 7.7398 H 0 0 0 0 0
335
+ -4.1390 -7.5260 10.0350 H 0 0 0 0 0
336
+ -3.9158 -9.1640 7.5381 H 0 0 0 0 0
337
+ -4.8046 -7.5860 7.6015 H 0 0 0 0 0
338
+ -7.2333 -7.6263 8.5445 H 0 0 0 0 0
339
+ -7.2997 -11.6051 10.0924 H 0 0 0 0 0
340
+ -1.9970 -7.8064 11.2771 H 0 0 0 0 0
341
+ -0.2949 -10.0760 10.7521 H 0 0 0 0 0
342
+ 0.6536 -9.4964 12.9788 H 0 0 0 0 0
343
+ -0.6299 -8.2390 13.1355 H 0 0 0 0 0
344
+ 1.9094 -9.2441 11.2411 H 0 0 0 0 0
345
+ -1.7587 -11.7691 10.5320 H 0 0 0 0 0
346
+ -2.9788 -13.5877 11.1019 H 0 0 0 0 0
347
+ -3.0092 -14.4699 13.3534 H 0 0 0 0 0
348
+ -1.9594 -13.0429 13.8451 H 0 0 0 0 0
349
+ -1.2033 -14.9984 11.6979 H 0 0 0 0 0
350
+ -0.7891 -15.2328 13.4588 H 0 0 0 0 0
351
+ 0.3474 -13.0148 13.3671 H 0 0 0 0 0
352
+ 0.1218 -13.0538 11.5736 H 0 0 0 0 0
353
+ 2.3477 -13.8013 12.0976 H 0 0 0 0 0
354
+ 1.3621 -15.2211 11.5590 H 0 0 0 0 0
355
+ 2.7273 -15.7275 13.4383 H 0 0 0 0 0
356
+ 2.0185 -14.5116 14.3306 H 0 0 0 0 0
357
+ 1.1113 -15.8185 13.8348 H 0 0 0 0 0
358
+ -3.5240 -11.5543 14.0137 H 0 0 0 0 0
359
+ -6.3928 -11.6024 13.8094 H 0 0 0 0 0
360
+ -4.1019 -9.7484 12.3954 H 0 0 0 0 0
361
+ -6.2728 -9.8007 15.5035 H 0 0 0 0 0
362
+ -4.4901 -9.7218 15.2523 H 0 0 0 0 0
363
+ -4.3279 -12.0861 15.9395 H 0 0 0 0 0
364
+ -6.1042 -12.0649 16.3002 H 0 0 0 0 0
365
+ -4.0314 -10.2869 17.6064 H 0 0 0 0 0
366
+ -4.7007 -11.8145 18.3176 H 0 0 0 0 0
367
+ -6.9573 -10.7920 18.2141 H 0 0 0 0 0
368
+ -6.1924 -9.2538 17.6800 H 0 0 0 0 0
369
+ -6.6105 -9.2835 20.0256 H 0 0 0 0 0
370
+ -5.6819 -10.6544 20.2139 H 0 0 0 0 0
371
+ -4.9734 -9.2296 19.7192 H 0 0 0 0 0
372
+ 1 2 1 0 0 0
373
+ 2 3 1 0 0 0
374
+ 2 5 1 0 0 0
375
+ 3 4 2 0 0 0
376
+ 3 10 1 0 0 0
377
+ 5 6 1 0 0 0
378
+ 6 7 1 0 0 0
379
+ 7 8 1 0 0 0
380
+ 8 9 1 0 0 0
381
+ 10 11 1 0 0 0
382
+ 11 12 1 0 0 0
383
+ 11 14 1 0 0 0
384
+ 12 13 2 0 0 0
385
+ 12 19 1 0 0 0
386
+ 14 15 1 0 0 0
387
+ 15 16 1 0 0 0
388
+ 16 17 1 0 0 0
389
+ 17 18 1 0 0 0
390
+ 19 20 1 0 0 0
391
+ 20 21 1 0 0 0
392
+ 20 23 1 0 0 0
393
+ 21 22 2 0 0 0
394
+ 21 30 1 0 0 0
395
+ 23 24 1 0 0 0
396
+ 24 25 1 0 0 0
397
+ 25 26 1 0 0 0
398
+ 26 27 1 0 0 0
399
+ 27 28 2 0 0 0
400
+ 27 29 1 0 0 0
401
+ 30 31 1 0 0 0
402
+ 31 32 1 0 0 0
403
+ 31 34 1 0 0 0
404
+ 32 33 2 0 0 0
405
+ 32 39 1 0 0 0
406
+ 34 35 1 0 0 0
407
+ 35 36 1 0 0 0
408
+ 36 37 1 0 0 0
409
+ 36 38 2 0 0 0
410
+ 39 40 1 0 0 0
411
+ 40 41 1 0 0 0
412
+ 40 43 1 0 0 0
413
+ 41 42 2 0 0 0
414
+ 41 47 1 0 0 0
415
+ 43 44 1 0 0 0
416
+ 44 45 1 0 0 0
417
+ 44 46 1 0 0 0
418
+ 47 48 1 0 0 0
419
+ 48 49 1 0 0 0
420
+ 48 51 1 0 0 0
421
+ 49 50 2 0 0 0
422
+ 49 55 1 0 0 0
423
+ 51 52 1 0 0 0
424
+ 51 53 1 0 0 0
425
+ 52 54 1 0 0 0
426
+ 55 56 1 0 0 0
427
+ 56 57 1 0 0 0
428
+ 56 59 1 0 0 0
429
+ 57 58 2 0 0 0
430
+ 57 64 1 0 0 0
431
+ 59 60 1 0 0 0
432
+ 60 61 1 0 0 0
433
+ 61 62 1 0 0 0
434
+ 61 63 2 0 0 0
435
+ 64 65 1 0 0 0
436
+ 65 66 1 0 0 0
437
+ 65 68 1 0 0 0
438
+ 66 67 2 0 0 0
439
+ 66 70 1 0 0 0
440
+ 68 69 1 0 0 0
441
+ 70 71 1 0 0 0
442
+ 71 72 1 0 0 0
443
+ 71 74 1 0 0 0
444
+ 72 73 2 0 0 0
445
+ 72 79 1 0 0 0
446
+ 74 75 1 0 0 0
447
+ 75 76 1 0 0 0
448
+ 76 77 1 0 0 0
449
+ 77 78 1 0 0 0
450
+ 79 80 1 0 0 0
451
+ 80 81 1 0 0 0
452
+ 80 83 1 0 0 0
453
+ 81 82 2 0 0 0
454
+ 81 93 1 0 0 0
455
+ 83 84 1 0 0 0
456
+ 84 85 4 0 0 0
457
+ 84 86 4 0 0 0
458
+ 85 87 4 0 0 0
459
+ 86 88 4 0 0 0
460
+ 86 89 4 0 0 0
461
+ 87 88 4 0 0 0
462
+ 88 90 4 0 0 0
463
+ 89 91 4 0 0 0
464
+ 90 92 4 0 0 0
465
+ 91 92 4 0 0 0
466
+ 93 94 1 0 0 0
467
+ 94 95 1 0 0 0
468
+ 94 97 1 0 0 0
469
+ 95 96 2 0 0 0
470
+ 95103 1 0 0 0
471
+ 97 98 1 0 0 0
472
+ 98 99 4 0 0 0
473
+ 98100 4 0 0 0
474
+ 99101 4 0 0 0
475
+ 100102 4 0 0 0
476
+ 101102 4 0 0 0
477
+ 103104 1 0 0 0
478
+ 104105 1 0 0 0
479
+ 104107 1 0 0 0
480
+ 105106 2 0 0 0
481
+ 105114 1 0 0 0
482
+ 107108 1 0 0 0
483
+ 108109 1 0 0 0
484
+ 109110 1 0 0 0
485
+ 110111 1 0 0 0
486
+ 111112 1 0 0 0
487
+ 111113 2 0 0 0
488
+ 114115 1 0 0 0
489
+ 115116 1 0 0 0
490
+ 115118 1 0 0 0
491
+ 116117 2 0 0 0
492
+ 116122 1 0 0 0
493
+ 118119 1 0 0 0
494
+ 119120 1 0 0 0
495
+ 119121 1 0 0 0
496
+ 122123 1 0 0 0
497
+ 123124 1 0 0 0
498
+ 123126 1 0 0 0
499
+ 124125 2 0 0 0
500
+ 124130 1 0 0 0
501
+ 126127 1 0 0 0
502
+ 127128 1 0 0 0
503
+ 127129 1 0 0 0
504
+ 130131 1 0 0 0
505
+ 131132 1 0 0 0
506
+ 131134 1 0 0 0
507
+ 132133 2 0 0 0
508
+ 132141 1 0 0 0
509
+ 134135 1 0 0 0
510
+ 135136 4 0 0 0
511
+ 135137 4 0 0 0
512
+ 136138 4 0 0 0
513
+ 137139 4 0 0 0
514
+ 138140 4 0 0 0
515
+ 139140 4 0 0 0
516
+ 141142 1 0 0 0
517
+ 142143 1 0 0 0
518
+ 142145 1 0 0 0
519
+ 143144 2 0 0 0
520
+ 143151 1 0 0 0
521
+ 145146 1 0 0 0
522
+ 146147 4 0 0 0
523
+ 146148 4 0 0 0
524
+ 147149 4 0 0 0
525
+ 148150 4 0 0 0
526
+ 149150 4 0 0 0
527
+ 151152 1 0 0 0
528
+ 152153 1 0 0 0
529
+ 152155 1 0 0 0
530
+ 153154 2 0 0 0
531
+ 153159 1 0 0 0
532
+ 155156 1 0 0 0
533
+ 156157 1 0 0 0
534
+ 156158 2 0 0 0
535
+ 159160 1 0 0 0
536
+ 160161 1 0 0 0
537
+ 160163 1 0 0 0
538
+ 161162 2 0 0 0
539
+ 161168 1 0 0 0
540
+ 163164 1 0 0 0
541
+ 164165 1 0 0 0
542
+ 165166 1 0 0 0
543
+ 166167 1 0 0 0
544
+ 168169 1 0 0 0
545
+ 169170 1 0 0 0
546
+ 169172 1 0 0 0
547
+ 170171 1 0 0 0
548
+ 170177 2 0 0 0
549
+ 172173 1 0 0 0
550
+ 173174 1 0 0 0
551
+ 174175 1 0 0 0
552
+ 175176 1 0 0 0
553
+ 1178 1 0 0 0
554
+ 1179 1 0 0 0
555
+ 1180 1 0 0 0
556
+ 2181 1 0 0 0
557
+ 5182 1 0 0 0
558
+ 5183 1 0 0 0
559
+ 6184 1 0 0 0
560
+ 6185 1 0 0 0
561
+ 7186 1 0 0 0
562
+ 7187 1 0 0 0
563
+ 8188 1 0 0 0
564
+ 8189 1 0 0 0
565
+ 9190 1 0 0 0
566
+ 9191 1 0 0 0
567
+ 9192 1 0 0 0
568
+ 10193 1 0 0 0
569
+ 11194 1 0 0 0
570
+ 14195 1 0 0 0
571
+ 14196 1 0 0 0
572
+ 15197 1 0 0 0
573
+ 15198 1 0 0 0
574
+ 16199 1 0 0 0
575
+ 16200 1 0 0 0
576
+ 17201 1 0 0 0
577
+ 17202 1 0 0 0
578
+ 18203 1 0 0 0
579
+ 18204 1 0 0 0
580
+ 18205 1 0 0 0
581
+ 19206 1 0 0 0
582
+ 20207 1 0 0 0
583
+ 23208 1 0 0 0
584
+ 23209 1 0 0 0
585
+ 24210 1 0 0 0
586
+ 24211 1 0 0 0
587
+ 25212 1 0 0 0
588
+ 25213 1 0 0 0
589
+ 26214 1 0 0 0
590
+ 28215 1 0 0 0
591
+ 29216 1 0 0 0
592
+ 29217 1 0 0 0
593
+ 30218 1 0 0 0
594
+ 31219 1 0 0 0
595
+ 34220 1 0 0 0
596
+ 34221 1 0 0 0
597
+ 35222 1 0 0 0
598
+ 35223 1 0 0 0
599
+ 37224 1 0 0 0
600
+ 39225 1 0 0 0
601
+ 40226 1 0 0 0
602
+ 43227 1 0 0 0
603
+ 43228 1 0 0 0
604
+ 44229 1 0 0 0
605
+ 45230 1 0 0 0
606
+ 45231 1 0 0 0
607
+ 45232 1 0 0 0
608
+ 46233 1 0 0 0
609
+ 46234 1 0 0 0
610
+ 46235 1 0 0 0
611
+ 47236 1 0 0 0
612
+ 48237 1 0 0 0
613
+ 51238 1 0 0 0
614
+ 52239 1 0 0 0
615
+ 52240 1 0 0 0
616
+ 53241 1 0 0 0
617
+ 53242 1 0 0 0
618
+ 53243 1 0 0 0
619
+ 54244 1 0 0 0
620
+ 54245 1 0 0 0
621
+ 54246 1 0 0 0
622
+ 55247 1 0 0 0
623
+ 56248 1 0 0 0
624
+ 59249 1 0 0 0
625
+ 59250 1 0 0 0
626
+ 60251 1 0 0 0
627
+ 60252 1 0 0 0
628
+ 62253 1 0 0 0
629
+ 64254 1 0 0 0
630
+ 65255 1 0 0 0
631
+ 68256 1 0 0 0
632
+ 68257 1 0 0 0
633
+ 69258 1 0 0 0
634
+ 70259 1 0 0 0
635
+ 71260 1 0 0 0
636
+ 74261 1 0 0 0
637
+ 74262 1 0 0 0
638
+ 75263 1 0 0 0
639
+ 75264 1 0 0 0
640
+ 76265 1 0 0 0
641
+ 76266 1 0 0 0
642
+ 77267 1 0 0 0
643
+ 77268 1 0 0 0
644
+ 78269 1 0 0 0
645
+ 78270 1 0 0 0
646
+ 78271 1 0 0 0
647
+ 79272 1 0 0 0
648
+ 80273 1 0 0 0
649
+ 83274 1 0 0 0
650
+ 83275 1 0 0 0
651
+ 85276 1 0 0 0
652
+ 89277 1 0 0 0
653
+ 90278 1 0 0 0
654
+ 91279 1 0 0 0
655
+ 92280 1 0 0 0
656
+ 93281 1 0 0 0
657
+ 94282 1 0 0 0
658
+ 97283 1 0 0 0
659
+ 97284 1 0 0 0
660
+ 100285 1 0 0 0
661
+ 101286 1 0 0 0
662
+ 103287 1 0 0 0
663
+ 104288 1 0 0 0
664
+ 107289 1 0 0 0
665
+ 107290 1 0 0 0
666
+ 108291 1 0 0 0
667
+ 108292 1 0 0 0
668
+ 109293 1 0 0 0
669
+ 109294 1 0 0 0
670
+ 110295 1 0 0 0
671
+ 112296 1 0 0 0
672
+ 112297 1 0 0 0
673
+ 113298 1 0 0 0
674
+ 114299 1 0 0 0
675
+ 115300 1 0 0 0
676
+ 118301 1 0 0 0
677
+ 118302 1 0 0 0
678
+ 119303 1 0 0 0
679
+ 120304 1 0 0 0
680
+ 120305 1 0 0 0
681
+ 120306 1 0 0 0
682
+ 121307 1 0 0 0
683
+ 121308 1 0 0 0
684
+ 121309 1 0 0 0
685
+ 122310 1 0 0 0
686
+ 123311 1 0 0 0
687
+ 126312 1 0 0 0
688
+ 126313 1 0 0 0
689
+ 127314 1 0 0 0
690
+ 128315 1 0 0 0
691
+ 128316 1 0 0 0
692
+ 128317 1 0 0 0
693
+ 129318 1 0 0 0
694
+ 129319 1 0 0 0
695
+ 129320 1 0 0 0
696
+ 130321 1 0 0 0
697
+ 131322 1 0 0 0
698
+ 134323 1 0 0 0
699
+ 134324 1 0 0 0
700
+ 136325 1 0 0 0
701
+ 137326 1 0 0 0
702
+ 138327 1 0 0 0
703
+ 139328 1 0 0 0
704
+ 140329 1 0 0 0
705
+ 141330 1 0 0 0
706
+ 142331 1 0 0 0
707
+ 145332 1 0 0 0
708
+ 145333 1 0 0 0
709
+ 148334 1 0 0 0
710
+ 149335 1 0 0 0
711
+ 151336 1 0 0 0
712
+ 152337 1 0 0 0
713
+ 155338 1 0 0 0
714
+ 155339 1 0 0 0
715
+ 157340 1 0 0 0
716
+ 159341 1 0 0 0
717
+ 160342 1 0 0 0
718
+ 163343 1 0 0 0
719
+ 163344 1 0 0 0
720
+ 164345 1 0 0 0
721
+ 164346 1 0 0 0
722
+ 165347 1 0 0 0
723
+ 165348 1 0 0 0
724
+ 166349 1 0 0 0
725
+ 166350 1 0 0 0
726
+ 167351 1 0 0 0
727
+ 167352 1 0 0 0
728
+ 167353 1 0 0 0
729
+ 168354 1 0 0 0
730
+ 169355 1 0 0 0
731
+ 171356 1 0 0 0
732
+ 172357 1 0 0 0
733
+ 172358 1 0 0 0
734
+ 173359 1 0 0 0
735
+ 173360 1 0 0 0
736
+ 174361 1 0 0 0
737
+ 174362 1 0 0 0
738
+ 175363 1 0 0 0
739
+ 175364 1 0 0 0
740
+ 176365 1 0 0 0
741
+ 176366 1 0 0 0
742
+ 176367 1 0 0 0
743
+ M END
744
+ $$$$
1oqp/1oqp_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,631 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N GLY A 1 17.597 7.069 -0.887 1.00 0.00 N
3
+ ATOM 2 CA GLY A 1 17.123 6.711 -2.216 1.00 0.00 C
4
+ ATOM 3 C GLY A 1 16.733 5.250 -2.336 1.00 0.00 C
5
+ ATOM 4 O GLY A 1 15.613 4.933 -2.742 1.00 0.00 O
6
+ ATOM 5 N SER A 2 17.764 4.317 -1.913 1.00 0.00 N
7
+ ATOM 6 CA SER A 2 17.485 2.886 -1.999 1.00 0.00 C
8
+ ATOM 7 C SER A 2 16.311 2.498 -1.107 1.00 0.00 C
9
+ ATOM 8 CB SER A 2 18.722 2.075 -1.611 1.00 0.00 C
10
+ ATOM 9 O SER A 2 15.490 1.659 -1.482 1.00 0.00 O
11
+ ATOM 10 OG SER A 2 19.045 2.272 -0.246 1.00 0.00 O
12
+ ATOM 11 N GLY A 3 16.309 3.149 0.026 1.00 0.00 N
13
+ ATOM 12 CA GLY A 3 15.203 2.855 0.923 1.00 0.00 C
14
+ ATOM 13 C GLY A 3 13.850 3.216 0.339 1.00 0.00 C
15
+ ATOM 14 O GLY A 3 12.893 2.448 0.457 1.00 0.00 O
16
+ ATOM 15 N GLU A 4 13.766 4.349 -0.286 1.00 0.00 N
17
+ ATOM 16 CA GLU A 4 12.542 4.784 -0.951 1.00 0.00 C
18
+ ATOM 17 C GLU A 4 12.170 3.844 -2.095 1.00 0.00 C
19
+ ATOM 18 CB GLU A 4 12.692 6.215 -1.474 1.00 0.00 C
20
+ ATOM 19 O GLU A 4 10.994 3.536 -2.294 1.00 0.00 O
21
+ ATOM 20 CG GLU A 4 11.381 6.851 -1.911 1.00 0.00 C
22
+ ATOM 21 CD GLU A 4 11.527 8.312 -2.308 1.00 0.00 C
23
+ ATOM 22 OE1 GLU A 4 12.619 8.890 -2.106 1.00 0.00 O
24
+ ATOM 23 OE2 GLU A 4 10.540 8.884 -2.823 1.00 0.00 O
25
+ ATOM 24 N ARG A 5 13.166 3.448 -2.793 1.00 0.00 N
26
+ ATOM 25 CA ARG A 5 12.902 2.522 -3.889 1.00 0.00 C
27
+ ATOM 26 C ARG A 5 12.366 1.194 -3.365 1.00 0.00 C
28
+ ATOM 27 CB ARG A 5 14.168 2.287 -4.714 1.00 0.00 C
29
+ ATOM 28 O ARG A 5 11.439 0.621 -3.943 1.00 0.00 O
30
+ ATOM 29 CG ARG A 5 13.906 1.713 -6.097 1.00 0.00 C
31
+ ATOM 30 CD ARG A 5 15.191 1.564 -6.900 1.00 0.00 C
32
+ ATOM 31 NE ARG A 5 14.950 0.923 -8.189 1.00 0.00 N
33
+ ATOM 32 NH1 ARG A 5 16.805 1.834 -9.221 1.00 0.00 N
34
+ ATOM 33 NH2 ARG A 5 15.410 0.437 -10.385 1.00 0.00 N
35
+ ATOM 34 CZ ARG A 5 15.722 1.067 -9.263 1.00 0.00 C
36
+ ATOM 35 N ASP A 6 13.032 0.803 -2.309 1.00 0.00 N
37
+ ATOM 36 CA ASP A 6 12.567 -0.446 -1.713 1.00 0.00 C
38
+ ATOM 37 C ASP A 6 11.122 -0.320 -1.232 1.00 0.00 C
39
+ ATOM 38 CB ASP A 6 13.473 -0.858 -0.552 1.00 0.00 C
40
+ ATOM 39 O ASP A 6 10.316 -1.232 -1.426 1.00 0.00 O
41
+ ATOM 40 CG ASP A 6 14.843 -1.331 -1.007 1.00 0.00 C
42
+ ATOM 41 OD1 ASP A 6 15.010 -1.650 -2.204 1.00 0.00 O
43
+ ATOM 42 OD2 ASP A 6 15.761 -1.389 -0.160 1.00 0.00 O
44
+ ATOM 43 N SER A 7 10.858 0.838 -0.793 1.00 0.00 N
45
+ ATOM 44 CA SER A 7 9.510 1.032 -0.270 1.00 0.00 C
46
+ ATOM 45 C SER A 7 8.481 1.075 -1.395 1.00 0.00 C
47
+ ATOM 46 CB SER A 7 9.433 2.319 0.552 1.00 0.00 C
48
+ ATOM 47 O SER A 7 7.416 0.463 -1.294 1.00 0.00 O
49
+ ATOM 48 OG SER A 7 9.643 3.454 -0.269 1.00 0.00 O
50
+ ATOM 49 N ARG A 8 8.859 1.738 -2.420 1.00 0.00 N
51
+ ATOM 50 CA ARG A 8 7.956 1.811 -3.564 1.00 0.00 C
52
+ ATOM 51 C ARG A 8 7.694 0.425 -4.144 1.00 0.00 C
53
+ ATOM 52 CB ARG A 8 8.528 2.732 -4.644 1.00 0.00 C
54
+ ATOM 53 O ARG A 8 6.557 0.094 -4.484 1.00 0.00 O
55
+ ATOM 54 CG ARG A 8 7.587 2.968 -5.814 1.00 0.00 C
56
+ ATOM 55 CD ARG A 8 8.202 3.891 -6.855 1.00 0.00 C
57
+ ATOM 56 NE ARG A 8 7.337 4.039 -8.023 1.00 0.00 N
58
+ ATOM 57 NH1 ARG A 8 6.271 5.939 -7.252 1.00 0.00 N
59
+ ATOM 58 NH2 ARG A 8 5.707 5.048 -9.287 1.00 0.00 N
60
+ ATOM 59 CZ ARG A 8 6.441 5.008 -8.185 1.00 0.00 C
61
+ ATOM 60 N GLU A 9 8.735 -0.343 -4.318 1.00 0.00 N
62
+ ATOM 61 CA GLU A 9 8.582 -1.689 -4.863 1.00 0.00 C
63
+ ATOM 62 C GLU A 9 7.680 -2.544 -3.978 1.00 0.00 C
64
+ ATOM 63 CB GLU A 9 9.948 -2.361 -5.028 1.00 0.00 C
65
+ ATOM 64 O GLU A 9 6.851 -3.306 -4.478 1.00 0.00 O
66
+ ATOM 65 CG GLU A 9 9.895 -3.684 -5.777 1.00 0.00 C
67
+ ATOM 66 CD GLU A 9 11.271 -4.259 -6.077 1.00 0.00 C
68
+ ATOM 67 OE1 GLU A 9 12.286 -3.588 -5.783 1.00 0.00 O
69
+ ATOM 68 OE2 GLU A 9 11.333 -5.389 -6.610 1.00 0.00 O
70
+ ATOM 69 N GLU A 10 7.887 -2.410 -2.711 1.00 0.00 N
71
+ ATOM 70 CA GLU A 10 7.036 -3.156 -1.789 1.00 0.00 C
72
+ ATOM 71 C GLU A 10 5.578 -2.717 -1.906 1.00 0.00 C
73
+ ATOM 72 CB GLU A 10 7.523 -2.983 -0.349 1.00 0.00 C
74
+ ATOM 73 O GLU A 10 4.671 -3.551 -1.887 1.00 0.00 O
75
+ ATOM 74 CG GLU A 10 8.786 -3.769 -0.028 1.00 0.00 C
76
+ ATOM 75 CD GLU A 10 9.243 -3.609 1.414 1.00 0.00 C
77
+ ATOM 76 OE1 GLU A 10 8.567 -2.895 2.189 1.00 0.00 O
78
+ ATOM 77 OE2 GLU A 10 10.286 -4.201 1.770 1.00 0.00 O
79
+ ATOM 78 N ILE A 11 5.384 -1.424 -2.097 1.00 0.00 N
80
+ ATOM 79 CA ILE A 11 4.032 -0.889 -2.219 1.00 0.00 C
81
+ ATOM 80 C ILE A 11 3.399 -1.379 -3.520 1.00 0.00 C
82
+ ATOM 81 CB ILE A 11 4.029 0.656 -2.171 1.00 0.00 C
83
+ ATOM 82 O ILE A 11 2.228 -1.764 -3.540 1.00 0.00 O
84
+ ATOM 83 CG1 ILE A 11 4.422 1.147 -0.772 1.00 0.00 C
85
+ ATOM 84 CG2 ILE A 11 2.660 1.206 -2.580 1.00 0.00 C
86
+ ATOM 85 CD1 ILE A 11 4.663 2.647 -0.688 1.00 0.00 C
87
+ ATOM 86 N LEU A 12 4.155 -1.414 -4.512 1.00 0.00 N
88
+ ATOM 87 CA LEU A 12 3.650 -1.885 -5.797 1.00 0.00 C
89
+ ATOM 88 C LEU A 12 3.304 -3.368 -5.735 1.00 0.00 C
90
+ ATOM 89 CB LEU A 12 4.680 -1.634 -6.902 1.00 0.00 C
91
+ ATOM 90 O LEU A 12 2.349 -3.815 -6.374 1.00 0.00 O
92
+ ATOM 91 CG LEU A 12 4.895 -0.175 -7.310 1.00 0.00 C
93
+ ATOM 92 CD1 LEU A 12 6.031 -0.071 -8.322 1.00 0.00 C
94
+ ATOM 93 CD2 LEU A 12 3.609 0.416 -7.877 1.00 0.00 C
95
+ ATOM 94 N LYS A 13 4.104 -4.195 -4.990 1.00 0.00 N
96
+ ATOM 95 CA LYS A 13 3.750 -5.595 -4.773 1.00 0.00 C
97
+ ATOM 96 C LYS A 13 2.392 -5.718 -4.085 1.00 0.00 C
98
+ ATOM 97 CB LYS A 13 4.823 -6.299 -3.941 1.00 0.00 C
99
+ ATOM 98 O LYS A 13 1.572 -6.557 -4.465 1.00 0.00 O
100
+ ATOM 99 CG LYS A 13 6.095 -6.615 -4.714 1.00 0.00 C
101
+ ATOM 100 CD LYS A 13 7.127 -7.308 -3.832 1.00 0.00 C
102
+ ATOM 101 CE LYS A 13 8.427 -7.560 -4.584 1.00 0.00 C
103
+ ATOM 102 NZ LYS A 13 9.461 -8.185 -3.707 1.00 0.00 N
104
+ ATOM 103 N ALA A 14 2.234 -4.832 -3.141 1.00 0.00 N
105
+ ATOM 104 CA ALA A 14 0.937 -4.835 -2.468 1.00 0.00 C
106
+ ATOM 105 C ALA A 14 -0.182 -4.449 -3.431 1.00 0.00 C
107
+ ATOM 106 CB ALA A 14 0.957 -3.886 -1.272 1.00 0.00 C
108
+ ATOM 107 O ALA A 14 -1.252 -5.062 -3.429 1.00 0.00 O
109
+ ATOM 108 N PHE A 15 0.066 -3.422 -4.254 1.00 0.00 N
110
+ ATOM 109 CA PHE A 15 -0.897 -2.987 -5.259 1.00 0.00 C
111
+ ATOM 110 C PHE A 15 -1.318 -4.153 -6.145 1.00 0.00 C
112
+ ATOM 111 CB PHE A 15 -0.309 -1.861 -6.116 1.00 0.00 C
113
+ ATOM 112 O PHE A 15 -2.506 -4.329 -6.425 1.00 0.00 O
114
+ ATOM 113 CG PHE A 15 -1.262 -1.323 -7.148 1.00 0.00 C
115
+ ATOM 114 CD1 PHE A 15 -2.234 -0.392 -6.799 1.00 0.00 C
116
+ ATOM 115 CD2 PHE A 15 -1.188 -1.748 -8.468 1.00 0.00 C
117
+ ATOM 116 CE1 PHE A 15 -3.118 0.108 -7.752 1.00 0.00 C
118
+ ATOM 117 CE2 PHE A 15 -2.068 -1.253 -9.427 1.00 0.00 C
119
+ ATOM 118 CZ PHE A 15 -3.033 -0.326 -9.066 1.00 0.00 C
120
+ ATOM 119 N ARG A 16 -0.380 -4.965 -6.546 1.00 0.00 N
121
+ ATOM 120 CA ARG A 16 -0.664 -6.086 -7.436 1.00 0.00 C
122
+ ATOM 121 C ARG A 16 -1.491 -7.152 -6.725 1.00 0.00 C
123
+ ATOM 122 CB ARG A 16 0.636 -6.697 -7.963 1.00 0.00 C
124
+ ATOM 123 O ARG A 16 -2.279 -7.859 -7.357 1.00 0.00 O
125
+ ATOM 124 CG ARG A 16 1.352 -5.831 -8.988 1.00 0.00 C
126
+ ATOM 125 CD ARG A 16 2.532 -6.559 -9.616 1.00 0.00 C
127
+ ATOM 126 NE ARG A 16 3.738 -6.432 -8.800 1.00 0.00 N
128
+ ATOM 127 NH1 ARG A 16 4.543 -4.574 -9.913 1.00 0.00 N
129
+ ATOM 128 NH2 ARG A 16 5.723 -5.469 -8.163 1.00 0.00 N
130
+ ATOM 129 CZ ARG A 16 4.665 -5.491 -8.961 1.00 0.00 C
131
+ ATOM 130 N LEU A 17 -1.253 -7.226 -5.389 1.00 0.00 N
132
+ ATOM 131 CA LEU A 17 -2.049 -8.175 -4.619 1.00 0.00 C
133
+ ATOM 132 C LEU A 17 -3.514 -7.755 -4.586 1.00 0.00 C
134
+ ATOM 133 CB LEU A 17 -1.507 -8.297 -3.192 1.00 0.00 C
135
+ ATOM 134 O LEU A 17 -4.408 -8.604 -4.569 1.00 0.00 O
136
+ ATOM 135 CG LEU A 17 -0.167 -9.018 -3.035 1.00 0.00 C
137
+ ATOM 136 CD1 LEU A 17 0.317 -8.928 -1.591 1.00 0.00 C
138
+ ATOM 137 CD2 LEU A 17 -0.288 -10.474 -3.474 1.00 0.00 C
139
+ ATOM 138 N PHE A 18 -3.711 -6.499 -4.606 1.00 0.00 N
140
+ ATOM 139 CA PHE A 18 -5.074 -5.982 -4.623 1.00 0.00 C
141
+ ATOM 140 C PHE A 18 -5.679 -6.095 -6.017 1.00 0.00 C
142
+ ATOM 141 CB PHE A 18 -5.101 -4.523 -4.154 1.00 0.00 C
143
+ ATOM 142 O PHE A 18 -6.850 -6.452 -6.165 1.00 0.00 O
144
+ ATOM 143 CG PHE A 18 -5.048 -4.364 -2.659 1.00 0.00 C
145
+ ATOM 144 CD1 PHE A 18 -6.197 -4.070 -1.935 1.00 0.00 C
146
+ ATOM 145 CD2 PHE A 18 -3.847 -4.510 -1.977 1.00 0.00 C
147
+ ATOM 146 CE1 PHE A 18 -6.149 -3.923 -0.551 1.00 0.00 C
148
+ ATOM 147 CE2 PHE A 18 -3.792 -4.364 -0.593 1.00 0.00 C
149
+ ATOM 148 CZ PHE A 18 -4.944 -4.070 0.118 1.00 0.00 C
150
+ ATOM 149 N ASP A 19 -4.927 -5.737 -7.030 1.00 0.00 N
151
+ ATOM 150 CA ASP A 19 -5.376 -5.644 -8.415 1.00 0.00 C
152
+ ATOM 151 C ASP A 19 -5.551 -7.031 -9.031 1.00 0.00 C
153
+ ATOM 152 CB ASP A 19 -4.390 -4.820 -9.246 1.00 0.00 C
154
+ ATOM 153 O ASP A 19 -4.722 -7.470 -9.830 1.00 0.00 O
155
+ ATOM 154 CG ASP A 19 -4.844 -4.624 -10.682 1.00 0.00 C
156
+ ATOM 155 OD1 ASP A 19 -6.052 -4.772 -10.965 1.00 0.00 O
157
+ ATOM 156 OD2 ASP A 19 -3.985 -4.321 -11.538 1.00 0.00 O
158
+ ATOM 157 N ASP A 20 -6.640 -7.689 -8.721 1.00 0.00 N
159
+ ATOM 158 CA ASP A 20 -6.907 -9.096 -9.002 1.00 0.00 C
160
+ ATOM 159 C ASP A 20 -6.956 -9.357 -10.506 1.00 0.00 C
161
+ ATOM 160 CB ASP A 20 -8.220 -9.534 -8.350 1.00 0.00 C
162
+ ATOM 161 O ASP A 20 -6.489 -10.395 -10.977 1.00 0.00 O
163
+ ATOM 162 CG ASP A 20 -8.413 -11.039 -8.355 1.00 0.00 C
164
+ ATOM 163 OD1 ASP A 20 -7.460 -11.778 -8.025 1.00 0.00 O
165
+ ATOM 164 OD2 ASP A 20 -9.527 -11.493 -8.695 1.00 0.00 O
166
+ ATOM 165 N ASP A 21 -7.373 -8.485 -11.332 1.00 0.00 N
167
+ ATOM 166 CA ASP A 21 -7.550 -8.715 -12.762 1.00 0.00 C
168
+ ATOM 167 C ASP A 21 -6.459 -8.015 -13.571 1.00 0.00 C
169
+ ATOM 168 CB ASP A 21 -8.930 -8.237 -13.218 1.00 0.00 C
170
+ ATOM 169 O ASP A 21 -6.552 -7.918 -14.796 1.00 0.00 O
171
+ ATOM 170 CG ASP A 21 -9.139 -6.747 -13.012 1.00 0.00 C
172
+ ATOM 171 OD1 ASP A 21 -8.219 -6.066 -12.507 1.00 0.00 O
173
+ ATOM 172 OD2 ASP A 21 -10.233 -6.249 -13.357 1.00 0.00 O
174
+ ATOM 173 N ASN A 22 -5.535 -7.472 -13.006 1.00 0.00 N
175
+ ATOM 174 CA ASN A 22 -4.427 -6.795 -13.669 1.00 0.00 C
176
+ ATOM 175 C ASN A 22 -4.909 -5.608 -14.498 1.00 0.00 C
177
+ ATOM 176 CB ASN A 22 -3.648 -7.776 -14.550 1.00 0.00 C
178
+ ATOM 177 O ASN A 22 -4.403 -5.364 -15.594 1.00 0.00 O
179
+ ATOM 178 CG ASN A 22 -2.904 -8.821 -13.742 1.00 0.00 C
180
+ ATOM 179 ND2 ASN A 22 -2.966 -10.070 -14.189 1.00 0.00 N
181
+ ATOM 180 OD1 ASN A 22 -2.280 -8.510 -12.725 1.00 0.00 O
182
+ ATOM 181 N SER A 23 -5.950 -4.937 -14.088 1.00 0.00 N
183
+ ATOM 182 CA SER A 23 -6.503 -3.810 -14.828 1.00 0.00 C
184
+ ATOM 183 C SER A 23 -5.658 -2.554 -14.639 1.00 0.00 C
185
+ ATOM 184 CB SER A 23 -7.943 -3.535 -14.392 1.00 0.00 C
186
+ ATOM 185 O SER A 23 -5.770 -1.601 -15.413 1.00 0.00 O
187
+ ATOM 186 OG SER A 23 -7.983 -3.071 -13.053 1.00 0.00 O
188
+ ATOM 187 N GLY A 24 -4.736 -2.604 -13.611 1.00 0.00 N
189
+ ATOM 188 CA GLY A 24 -3.922 -1.434 -13.322 1.00 0.00 C
190
+ ATOM 189 C GLY A 24 -4.542 -0.517 -12.284 1.00 0.00 C
191
+ ATOM 190 O GLY A 24 -3.991 0.540 -11.974 1.00 0.00 O
192
+ ATOM 191 N THR A 25 -5.742 -0.898 -11.786 1.00 0.00 N
193
+ ATOM 192 CA THR A 25 -6.425 -0.104 -10.771 1.00 0.00 C
194
+ ATOM 193 C THR A 25 -7.066 -1.007 -9.720 1.00 0.00 C
195
+ ATOM 194 CB THR A 25 -7.502 0.799 -11.400 1.00 0.00 C
196
+ ATOM 195 O THR A 25 -7.303 -2.191 -9.973 1.00 0.00 O
197
+ ATOM 196 CG2 THR A 25 -6.898 1.726 -12.450 1.00 0.00 C
198
+ ATOM 197 OG1 THR A 25 -8.502 -0.019 -12.020 1.00 0.00 O
199
+ ATOM 198 N ILE A 26 -7.253 -0.471 -8.634 1.00 0.00 N
200
+ ATOM 199 CA ILE A 26 -8.001 -1.101 -7.554 1.00 0.00 C
201
+ ATOM 200 C ILE A 26 -9.427 -0.551 -7.524 1.00 0.00 C
202
+ ATOM 201 CB ILE A 26 -7.314 -0.881 -6.187 1.00 0.00 C
203
+ ATOM 202 O ILE A 26 -9.628 0.660 -7.417 1.00 0.00 O
204
+ ATOM 203 CG1 ILE A 26 -5.931 -1.542 -6.173 1.00 0.00 C
205
+ ATOM 204 CG2 ILE A 26 -8.188 -1.418 -5.050 1.00 0.00 C
206
+ ATOM 205 CD1 ILE A 26 -5.051 -1.110 -5.008 1.00 0.00 C
207
+ ATOM 206 N THR A 27 -10.361 -1.391 -7.703 1.00 0.00 N
208
+ ATOM 207 CA THR A 27 -11.777 -1.045 -7.642 1.00 0.00 C
209
+ ATOM 208 C THR A 27 -12.386 -1.498 -6.318 1.00 0.00 C
210
+ ATOM 209 CB THR A 27 -12.558 -1.673 -8.810 1.00 0.00 C
211
+ ATOM 210 O THR A 27 -11.730 -2.180 -5.527 1.00 0.00 O
212
+ ATOM 211 CG2 THR A 27 -11.909 -1.334 -10.149 1.00 0.00 C
213
+ ATOM 212 OG1 THR A 27 -12.582 -3.096 -8.651 1.00 0.00 O
214
+ ATOM 213 N ILE A 28 -13.646 -1.194 -6.137 1.00 0.00 N
215
+ ATOM 214 CA ILE A 28 -14.335 -1.588 -4.913 1.00 0.00 C
216
+ ATOM 215 C ILE A 28 -14.425 -3.110 -4.838 1.00 0.00 C
217
+ ATOM 216 CB ILE A 28 -15.747 -0.963 -4.834 1.00 0.00 C
218
+ ATOM 217 O ILE A 28 -14.363 -3.688 -3.750 1.00 0.00 O
219
+ ATOM 218 CG1 ILE A 28 -16.281 -1.030 -3.399 1.00 0.00 C
220
+ ATOM 219 CG2 ILE A 28 -16.702 -1.661 -5.807 1.00 0.00 C
221
+ ATOM 220 CD1 ILE A 28 -17.428 -0.069 -3.120 1.00 0.00 C
222
+ ATOM 221 N LYS A 29 -14.543 -3.810 -6.019 1.00 0.00 N
223
+ ATOM 222 CA LYS A 29 -14.561 -5.270 -6.062 1.00 0.00 C
224
+ ATOM 223 C LYS A 29 -13.241 -5.851 -5.562 1.00 0.00 C
225
+ ATOM 224 CB LYS A 29 -14.845 -5.761 -7.481 1.00 0.00 C
226
+ ATOM 225 O LYS A 29 -13.231 -6.841 -4.829 1.00 0.00 O
227
+ ATOM 226 CG LYS A 29 -16.275 -5.523 -7.944 1.00 0.00 C
228
+ ATOM 227 CD LYS A 29 -16.517 -6.100 -9.333 1.00 0.00 C
229
+ ATOM 228 CE LYS A 29 -17.945 -5.856 -9.800 1.00 0.00 C
230
+ ATOM 229 NZ LYS A 29 -18.159 -6.332 -11.200 1.00 0.00 N
231
+ ATOM 230 N ASP A 30 -12.093 -5.224 -5.957 1.00 0.00 N
232
+ ATOM 231 CA ASP A 30 -10.779 -5.646 -5.479 1.00 0.00 C
233
+ ATOM 232 C ASP A 30 -10.673 -5.503 -3.963 1.00 0.00 C
234
+ ATOM 233 CB ASP A 30 -9.674 -4.837 -6.162 1.00 0.00 C
235
+ ATOM 234 O ASP A 30 -10.167 -6.397 -3.283 1.00 0.00 O
236
+ ATOM 235 CG ASP A 30 -9.597 -5.084 -7.658 1.00 0.00 C
237
+ ATOM 236 OD1 ASP A 30 -9.854 -6.224 -8.103 1.00 0.00 O
238
+ ATOM 237 OD2 ASP A 30 -9.275 -4.130 -8.399 1.00 0.00 O
239
+ ATOM 238 N LEU A 31 -11.179 -4.413 -3.417 1.00 0.00 N
240
+ ATOM 239 CA LEU A 31 -11.101 -4.164 -1.982 1.00 0.00 C
241
+ ATOM 240 C LEU A 31 -11.970 -5.152 -1.211 1.00 0.00 C
242
+ ATOM 241 CB LEU A 31 -11.530 -2.730 -1.663 1.00 0.00 C
243
+ ATOM 242 O LEU A 31 -11.561 -5.660 -0.165 1.00 0.00 O
244
+ ATOM 243 CG LEU A 31 -10.524 -1.629 -2.001 1.00 0.00 C
245
+ ATOM 244 CD1 LEU A 31 -11.039 -0.275 -1.525 1.00 0.00 C
246
+ ATOM 245 CD2 LEU A 31 -9.165 -1.939 -1.382 1.00 0.00 C
247
+ ATOM 246 N ARG A 32 -13.152 -5.373 -1.713 1.00 0.00 N
248
+ ATOM 247 CA ARG A 32 -14.056 -6.319 -1.065 1.00 0.00 C
249
+ ATOM 248 C ARG A 32 -13.427 -7.706 -0.981 1.00 0.00 C
250
+ ATOM 249 CB ARG A 32 -15.387 -6.391 -1.815 1.00 0.00 C
251
+ ATOM 250 O ARG A 32 -13.474 -8.351 0.069 1.00 0.00 O
252
+ ATOM 251 CG ARG A 32 -16.471 -7.156 -1.073 1.00 0.00 C
253
+ ATOM 252 CD ARG A 32 -17.737 -7.293 -1.908 1.00 0.00 C
254
+ ATOM 253 NE ARG A 32 -18.300 -5.991 -2.252 1.00 0.00 N
255
+ ATOM 254 NH1 ARG A 32 -17.906 -6.188 -4.521 1.00 0.00 N
256
+ ATOM 255 NH2 ARG A 32 -18.901 -4.300 -3.685 1.00 0.00 N
257
+ ATOM 256 CZ ARG A 32 -18.367 -5.496 -3.486 1.00 0.00 C
258
+ ATOM 257 N ARG A 33 -12.856 -8.114 -2.023 1.00 0.00 N
259
+ ATOM 258 CA ARG A 33 -12.212 -9.423 -2.053 1.00 0.00 C
260
+ ATOM 259 C ARG A 33 -11.073 -9.495 -1.041 1.00 0.00 C
261
+ ATOM 260 CB ARG A 33 -11.687 -9.733 -3.456 1.00 0.00 C
262
+ ATOM 261 O ARG A 33 -10.973 -10.458 -0.277 1.00 0.00 O
263
+ ATOM 262 CG ARG A 33 -10.916 -11.040 -3.551 1.00 0.00 C
264
+ ATOM 263 CD ARG A 33 -10.396 -11.288 -4.960 1.00 0.00 C
265
+ ATOM 264 NE ARG A 33 -9.586 -10.172 -5.439 1.00 0.00 N
266
+ ATOM 265 NH1 ARG A 33 -7.743 -10.684 -4.144 1.00 0.00 N
267
+ ATOM 266 NH2 ARG A 33 -7.698 -8.868 -5.541 1.00 0.00 N
268
+ ATOM 267 CZ ARG A 33 -8.344 -9.911 -5.040 1.00 0.00 C
269
+ ATOM 268 N VAL A 34 -10.206 -8.546 -1.057 1.00 0.00 N
270
+ ATOM 269 CA VAL A 34 -9.068 -8.554 -0.144 1.00 0.00 C
271
+ ATOM 270 C VAL A 34 -9.563 -8.501 1.300 1.00 0.00 C
272
+ ATOM 271 CB VAL A 34 -8.109 -7.374 -0.422 1.00 0.00 C
273
+ ATOM 272 O VAL A 34 -9.046 -9.211 2.165 1.00 0.00 O
274
+ ATOM 273 CG1 VAL A 34 -7.089 -7.231 0.706 1.00 0.00 C
275
+ ATOM 274 CG2 VAL A 34 -7.404 -7.565 -1.764 1.00 0.00 C
276
+ ATOM 275 N ALA A 35 -10.588 -7.642 1.546 1.00 0.00 N
277
+ ATOM 276 CA ALA A 35 -11.146 -7.567 2.894 1.00 0.00 C
278
+ ATOM 277 C ALA A 35 -11.684 -8.924 3.339 1.00 0.00 C
279
+ ATOM 278 CB ALA A 35 -12.248 -6.514 2.956 1.00 0.00 C
280
+ ATOM 279 O ALA A 35 -11.445 -9.353 4.471 1.00 0.00 O
281
+ ATOM 280 N LYS A 36 -12.368 -9.561 2.444 1.00 0.00 N
282
+ ATOM 281 CA LYS A 36 -12.915 -10.882 2.744 1.00 0.00 C
283
+ ATOM 282 C LYS A 36 -11.801 -11.893 3.000 1.00 0.00 C
284
+ ATOM 283 CB LYS A 36 -13.809 -11.365 1.602 1.00 0.00 C
285
+ ATOM 284 O LYS A 36 -11.875 -12.679 3.947 1.00 0.00 O
286
+ ATOM 285 CG LYS A 36 -14.511 -12.686 1.880 1.00 0.00 C
287
+ ATOM 286 CD LYS A 36 -15.402 -13.102 0.717 1.00 0.00 C
288
+ ATOM 287 CE LYS A 36 -16.058 -14.453 0.970 1.00 0.00 C
289
+ ATOM 288 NZ LYS A 36 -16.939 -14.861 -0.165 1.00 0.00 N
290
+ ATOM 289 N GLU A 37 -10.786 -11.876 2.233 1.00 0.00 N
291
+ ATOM 290 CA GLU A 37 -9.664 -12.797 2.380 1.00 0.00 C
292
+ ATOM 291 C GLU A 37 -8.934 -12.573 3.701 1.00 0.00 C
293
+ ATOM 292 CB GLU A 37 -8.688 -12.647 1.209 1.00 0.00 C
294
+ ATOM 293 O GLU A 37 -8.382 -13.511 4.279 1.00 0.00 O
295
+ ATOM 294 CG GLU A 37 -9.209 -13.215 -0.103 1.00 0.00 C
296
+ ATOM 295 CD GLU A 37 -8.256 -13.005 -1.268 1.00 0.00 C
297
+ ATOM 296 OE1 GLU A 37 -7.162 -12.432 -1.063 1.00 0.00 O
298
+ ATOM 297 OE2 GLU A 37 -8.606 -13.418 -2.397 1.00 0.00 O
299
+ ATOM 298 N LEU A 38 -8.965 -11.353 4.151 1.00 0.00 N
300
+ ATOM 299 CA LEU A 38 -8.295 -11.020 5.403 1.00 0.00 C
301
+ ATOM 300 C LEU A 38 -9.218 -11.258 6.593 1.00 0.00 C
302
+ ATOM 301 CB LEU A 38 -7.826 -9.563 5.389 1.00 0.00 C
303
+ ATOM 302 O LEU A 38 -8.814 -11.074 7.744 1.00 0.00 O
304
+ ATOM 303 CG LEU A 38 -6.677 -9.229 4.437 1.00 0.00 C
305
+ ATOM 304 CD1 LEU A 38 -6.437 -7.723 4.402 1.00 0.00 C
306
+ ATOM 305 CD2 LEU A 38 -5.408 -9.968 4.850 1.00 0.00 C
307
+ ATOM 306 N GLY A 39 -10.409 -11.579 6.364 1.00 0.00 N
308
+ ATOM 307 CA GLY A 39 -11.367 -11.792 7.437 1.00 0.00 C
309
+ ATOM 308 C GLY A 39 -11.902 -10.500 8.025 1.00 0.00 C
310
+ ATOM 309 O GLY A 39 -12.311 -10.464 9.188 1.00 0.00 O
311
+ ATOM 310 N GLU A 40 -11.774 -9.414 7.145 1.00 0.00 N
312
+ ATOM 311 CA GLU A 40 -12.326 -8.140 7.595 1.00 0.00 C
313
+ ATOM 312 C GLU A 40 -13.775 -7.976 7.144 1.00 0.00 C
314
+ ATOM 313 CB GLU A 40 -11.479 -6.975 7.077 1.00 0.00 C
315
+ ATOM 314 O GLU A 40 -14.135 -8.376 6.035 1.00 0.00 O
316
+ ATOM 315 CG GLU A 40 -10.037 -6.998 7.564 1.00 0.00 C
317
+ ATOM 316 CD GLU A 40 -9.898 -6.673 9.043 1.00 0.00 C
318
+ ATOM 317 OE1 GLU A 40 -10.839 -6.088 9.626 1.00 0.00 O
319
+ ATOM 318 OE2 GLU A 40 -8.840 -7.005 9.621 1.00 0.00 O
320
+ ATOM 319 N ASN A 41 -14.583 -7.564 8.026 1.00 0.00 N
321
+ ATOM 320 CA ASN A 41 -15.988 -7.296 7.742 1.00 0.00 C
322
+ ATOM 321 C ASN A 41 -16.231 -5.817 7.453 1.00 0.00 C
323
+ ATOM 322 CB ASN A 41 -16.870 -7.761 8.903 1.00 0.00 C
324
+ ATOM 323 O ASN A 41 -16.762 -5.094 8.297 1.00 0.00 O
325
+ ATOM 324 CG ASN A 41 -16.922 -9.271 9.027 1.00 0.00 C
326
+ ATOM 325 ND2 ASN A 41 -16.826 -9.768 10.255 1.00 0.00 N
327
+ ATOM 326 OD1 ASN A 41 -17.047 -9.985 8.028 1.00 0.00 O
328
+ ATOM 327 N LEU A 42 -15.771 -5.367 6.352 1.00 0.00 N
329
+ ATOM 328 CA LEU A 42 -15.994 -3.973 5.983 1.00 0.00 C
330
+ ATOM 329 C LEU A 42 -17.360 -3.795 5.330 1.00 0.00 C
331
+ ATOM 330 CB LEU A 42 -14.895 -3.486 5.036 1.00 0.00 C
332
+ ATOM 331 O LEU A 42 -17.770 -4.616 4.505 1.00 0.00 O
333
+ ATOM 332 CG LEU A 42 -13.476 -3.447 5.606 1.00 0.00 C
334
+ ATOM 333 CD1 LEU A 42 -12.480 -3.043 4.523 1.00 0.00 C
335
+ ATOM 334 CD2 LEU A 42 -13.402 -2.491 6.792 1.00 0.00 C
336
+ ATOM 335 N THR A 43 -18.107 -2.797 5.685 1.00 0.00 N
337
+ ATOM 336 CA THR A 43 -19.363 -2.479 5.017 1.00 0.00 C
338
+ ATOM 337 C THR A 43 -19.104 -1.834 3.658 1.00 0.00 C
339
+ ATOM 338 CB THR A 43 -20.229 -1.539 5.876 1.00 0.00 C
340
+ ATOM 339 O THR A 43 -17.999 -1.361 3.390 1.00 0.00 O
341
+ ATOM 340 CG2 THR A 43 -20.427 -2.104 7.279 1.00 0.00 C
342
+ ATOM 341 OG1 THR A 43 -19.587 -0.262 5.974 1.00 0.00 O
343
+ ATOM 342 N GLU A 44 -20.143 -1.853 2.817 1.00 0.00 N
344
+ ATOM 343 CA GLU A 44 -20.066 -1.171 1.529 1.00 0.00 C
345
+ ATOM 344 C GLU A 44 -19.680 0.295 1.703 1.00 0.00 C
346
+ ATOM 345 CB GLU A 44 -21.397 -1.279 0.781 1.00 0.00 C
347
+ ATOM 346 O GLU A 44 -18.880 0.828 0.931 1.00 0.00 O
348
+ ATOM 347 CG GLU A 44 -21.332 -0.803 -0.663 1.00 0.00 C
349
+ ATOM 348 CD GLU A 44 -20.435 -1.664 -1.539 1.00 0.00 C
350
+ ATOM 349 OE1 GLU A 44 -20.226 -2.853 -1.209 1.00 0.00 O
351
+ ATOM 350 OE2 GLU A 44 -19.937 -1.143 -2.562 1.00 0.00 O
352
+ ATOM 351 N GLU A 45 -20.213 0.917 2.735 1.00 0.00 N
353
+ ATOM 352 CA GLU A 45 -19.926 2.319 3.018 1.00 0.00 C
354
+ ATOM 353 C GLU A 45 -18.458 2.520 3.384 1.00 0.00 C
355
+ ATOM 354 CB GLU A 45 -20.824 2.835 4.146 1.00 0.00 C
356
+ ATOM 355 O GLU A 45 -17.826 3.478 2.934 1.00 0.00 O
357
+ ATOM 356 CG GLU A 45 -22.278 3.021 3.739 1.00 0.00 C
358
+ ATOM 357 CD GLU A 45 -23.077 1.728 3.764 1.00 0.00 C
359
+ ATOM 358 OE1 GLU A 45 -22.577 0.715 4.304 1.00 0.00 O
360
+ ATOM 359 OE2 GLU A 45 -24.214 1.727 3.239 1.00 0.00 O
361
+ ATOM 360 N GLU A 46 -17.974 1.591 4.202 1.00 0.00 N
362
+ ATOM 361 CA GLU A 46 -16.568 1.682 4.586 1.00 0.00 C
363
+ ATOM 362 C GLU A 46 -15.653 1.495 3.379 1.00 0.00 C
364
+ ATOM 363 CB GLU A 46 -16.235 0.646 5.662 1.00 0.00 C
365
+ ATOM 364 O GLU A 46 -14.649 2.197 3.239 1.00 0.00 O
366
+ ATOM 365 CG GLU A 46 -16.812 0.974 7.031 1.00 0.00 C
367
+ ATOM 366 CD GLU A 46 -16.646 -0.153 8.039 1.00 0.00 C
368
+ ATOM 367 OE1 GLU A 46 -16.755 -1.337 7.647 1.00 0.00 O
369
+ ATOM 368 OE2 GLU A 46 -16.406 0.152 9.229 1.00 0.00 O
370
+ ATOM 369 N LEU A 47 -16.036 0.543 2.482 1.00 0.00 N
371
+ ATOM 370 CA LEU A 47 -15.246 0.299 1.280 1.00 0.00 C
372
+ ATOM 371 C LEU A 47 -15.271 1.512 0.357 1.00 0.00 C
373
+ ATOM 372 CB LEU A 47 -15.769 -0.934 0.537 1.00 0.00 C
374
+ ATOM 373 O LEU A 47 -14.234 1.915 -0.174 1.00 0.00 O
375
+ ATOM 374 CG LEU A 47 -15.571 -2.280 1.234 1.00 0.00 C
376
+ ATOM 375 CD1 LEU A 47 -16.352 -3.372 0.509 1.00 0.00 C
377
+ ATOM 376 CD2 LEU A 47 -14.089 -2.633 1.305 1.00 0.00 C
378
+ ATOM 377 N GLN A 48 -16.378 2.124 0.208 1.00 0.00 N
379
+ ATOM 378 CA GLN A 48 -16.513 3.311 -0.630 1.00 0.00 C
380
+ ATOM 379 C GLN A 48 -15.717 4.481 -0.059 1.00 0.00 C
381
+ ATOM 380 CB GLN A 48 -17.985 3.699 -0.778 1.00 0.00 C
382
+ ATOM 381 O GLN A 48 -15.115 5.253 -0.808 1.00 0.00 O
383
+ ATOM 382 CG GLN A 48 -18.773 2.781 -1.703 1.00 0.00 C
384
+ ATOM 383 CD GLN A 48 -20.256 3.097 -1.719 1.00 0.00 C
385
+ ATOM 384 NE2 GLN A 48 -21.011 2.363 -2.530 1.00 0.00 N
386
+ ATOM 385 OE1 GLN A 48 -20.721 3.994 -1.008 1.00 0.00 O
387
+ ATOM 386 N GLU A 49 -15.727 4.603 1.243 1.00 0.00 N
388
+ ATOM 387 CA GLU A 49 -14.953 5.660 1.887 1.00 0.00 C
389
+ ATOM 388 C GLU A 49 -13.457 5.471 1.650 1.00 0.00 C
390
+ ATOM 389 CB GLU A 49 -15.246 5.703 3.388 1.00 0.00 C
391
+ ATOM 390 O GLU A 49 -12.725 6.446 1.461 1.00 0.00 O
392
+ ATOM 391 CG GLU A 49 -16.607 6.291 3.733 1.00 0.00 C
393
+ ATOM 392 CD GLU A 49 -16.951 6.184 5.210 1.00 0.00 C
394
+ ATOM 393 OE1 GLU A 49 -16.100 5.712 5.998 1.00 0.00 O
395
+ ATOM 394 OE2 GLU A 49 -18.080 6.572 5.583 1.00 0.00 O
396
+ ATOM 395 N MET A 50 -13.051 4.203 1.699 1.00 0.00 N
397
+ ATOM 396 CA MET A 50 -11.639 3.941 1.434 1.00 0.00 C
398
+ ATOM 397 C MET A 50 -11.265 4.362 0.017 1.00 0.00 C
399
+ ATOM 398 CB MET A 50 -11.319 2.460 1.640 1.00 0.00 C
400
+ ATOM 399 O MET A 50 -10.231 4.999 -0.194 1.00 0.00 O
401
+ ATOM 400 CG MET A 50 -11.330 2.027 3.097 1.00 0.00 C
402
+ ATOM 401 SD MET A 50 -11.057 0.224 3.297 1.00 0.00 S
403
+ ATOM 402 CE MET A 50 -9.292 0.120 2.892 1.00 0.00 C
404
+ ATOM 403 N ILE A 51 -12.066 4.073 -0.917 1.00 0.00 N
405
+ ATOM 404 CA ILE A 51 -11.828 4.472 -2.300 1.00 0.00 C
406
+ ATOM 405 C ILE A 51 -11.814 5.995 -2.404 1.00 0.00 C
407
+ ATOM 406 CB ILE A 51 -12.893 3.879 -3.250 1.00 0.00 C
408
+ ATOM 407 O ILE A 51 -10.924 6.573 -3.030 1.00 0.00 O
409
+ ATOM 408 CG1 ILE A 51 -12.745 2.356 -3.333 1.00 0.00 C
410
+ ATOM 409 CG2 ILE A 51 -12.791 4.516 -4.639 1.00 0.00 C
411
+ ATOM 410 CD1 ILE A 51 -11.529 1.893 -4.123 1.00 0.00 C
412
+ ATOM 411 N ALA A 52 -12.777 6.652 -1.814 1.00 0.00 N
413
+ ATOM 412 CA ALA A 52 -12.902 8.106 -1.882 1.00 0.00 C
414
+ ATOM 413 C ALA A 52 -11.672 8.790 -1.292 1.00 0.00 C
415
+ ATOM 414 CB ALA A 52 -14.163 8.566 -1.154 1.00 0.00 C
416
+ ATOM 415 O ALA A 52 -11.207 9.804 -1.817 1.00 0.00 O
417
+ ATOM 416 N GLU A 53 -11.151 8.185 -0.253 1.00 0.00 N
418
+ ATOM 417 CA GLU A 53 -9.979 8.754 0.406 1.00 0.00 C
419
+ ATOM 418 C GLU A 53 -8.752 8.693 -0.498 1.00 0.00 C
420
+ ATOM 419 CB GLU A 53 -9.699 8.026 1.724 1.00 0.00 C
421
+ ATOM 420 O GLU A 53 -7.938 9.618 -0.512 1.00 0.00 O
422
+ ATOM 421 CG GLU A 53 -8.469 8.539 2.459 1.00 0.00 C
423
+ ATOM 422 CD GLU A 53 -8.619 9.969 2.955 1.00 0.00 C
424
+ ATOM 423 OE1 GLU A 53 -9.767 10.459 3.057 1.00 0.00 O
425
+ ATOM 424 OE2 GLU A 53 -7.580 10.605 3.243 1.00 0.00 O
426
+ ATOM 425 N ALA A 54 -8.657 7.698 -1.263 1.00 0.00 N
427
+ ATOM 426 CA ALA A 54 -7.449 7.508 -2.061 1.00 0.00 C
428
+ ATOM 427 C ALA A 54 -7.626 8.075 -3.467 1.00 0.00 C
429
+ ATOM 428 CB ALA A 54 -7.083 6.028 -2.129 1.00 0.00 C
430
+ ATOM 429 O ALA A 54 -6.647 8.435 -4.125 1.00 0.00 O
431
+ ATOM 430 N ASP A 55 -8.792 8.203 -4.000 1.00 0.00 N
432
+ ATOM 431 CA ASP A 55 -9.146 8.480 -5.389 1.00 0.00 C
433
+ ATOM 432 C ASP A 55 -9.085 9.977 -5.684 1.00 0.00 C
434
+ ATOM 433 CB ASP A 55 -10.540 7.936 -5.707 1.00 0.00 C
435
+ ATOM 434 O ASP A 55 -10.084 10.684 -5.535 1.00 0.00 O
436
+ ATOM 435 CG ASP A 55 -10.955 8.173 -7.149 1.00 0.00 C
437
+ ATOM 436 OD1 ASP A 55 -10.071 8.332 -8.018 1.00 0.00 O
438
+ ATOM 437 OD2 ASP A 55 -12.175 8.202 -7.417 1.00 0.00 O
439
+ ATOM 438 N ARG A 56 -7.999 10.431 -6.282 1.00 0.00 N
440
+ ATOM 439 CA ARG A 56 -7.765 11.858 -6.483 1.00 0.00 C
441
+ ATOM 440 C ARG A 56 -8.459 12.354 -7.747 1.00 0.00 C
442
+ ATOM 441 CB ARG A 56 -6.265 12.150 -6.561 1.00 0.00 C
443
+ ATOM 442 O ARG A 56 -8.860 13.517 -7.824 1.00 0.00 O
444
+ ATOM 443 CG ARG A 56 -5.561 12.124 -5.213 1.00 0.00 C
445
+ ATOM 444 CD ARG A 56 -4.102 12.543 -5.330 1.00 0.00 C
446
+ ATOM 445 NE ARG A 56 -3.971 13.979 -5.557 1.00 0.00 N
447
+ ATOM 446 NH1 ARG A 56 -1.687 13.925 -5.900 1.00 0.00 N
448
+ ATOM 447 NH2 ARG A 56 -2.820 15.914 -6.013 1.00 0.00 N
449
+ ATOM 448 CZ ARG A 56 -2.826 14.603 -5.823 1.00 0.00 C
450
+ ATOM 449 N ASN A 57 -8.647 11.545 -8.624 1.00 0.00 N
451
+ ATOM 450 CA ASN A 57 -9.226 12.014 -9.878 1.00 0.00 C
452
+ ATOM 451 C ASN A 57 -10.712 11.674 -9.970 1.00 0.00 C
453
+ ATOM 452 CB ASN A 57 -8.472 11.425 -11.072 1.00 0.00 C
454
+ ATOM 453 O ASN A 57 -11.321 11.818 -11.031 1.00 0.00 O
455
+ ATOM 454 CG ASN A 57 -8.639 9.924 -11.186 1.00 0.00 C
456
+ ATOM 455 ND2 ASN A 57 -8.098 9.346 -12.252 1.00 0.00 N
457
+ ATOM 456 OD1 ASN A 57 -9.250 9.287 -10.322 1.00 0.00 O
458
+ ATOM 457 N ASP A 58 -11.307 11.195 -8.947 1.00 0.00 N
459
+ ATOM 458 CA ASP A 58 -12.738 10.946 -8.805 1.00 0.00 C
460
+ ATOM 459 C ASP A 58 -13.230 9.960 -9.864 1.00 0.00 C
461
+ ATOM 460 CB ASP A 58 -13.523 12.255 -8.901 1.00 0.00 C
462
+ ATOM 461 O ASP A 58 -14.342 10.096 -10.378 1.00 0.00 O
463
+ ATOM 462 CG ASP A 58 -13.340 13.145 -7.685 1.00 0.00 C
464
+ ATOM 463 OD1 ASP A 58 -13.152 12.620 -6.566 1.00 0.00 O
465
+ ATOM 464 OD2 ASP A 58 -13.386 14.385 -7.846 1.00 0.00 O
466
+ ATOM 465 N ASP A 59 -12.468 8.967 -10.286 1.00 0.00 N
467
+ ATOM 466 CA ASP A 59 -12.960 7.986 -11.249 1.00 0.00 C
468
+ ATOM 467 C ASP A 59 -13.391 6.698 -10.550 1.00 0.00 C
469
+ ATOM 468 CB ASP A 59 -11.889 7.681 -12.298 1.00 0.00 C
470
+ ATOM 469 O ASP A 59 -13.718 5.708 -11.207 1.00 0.00 O
471
+ ATOM 470 CG ASP A 59 -10.656 7.017 -11.712 1.00 0.00 C
472
+ ATOM 471 OD1 ASP A 59 -10.571 6.875 -10.473 1.00 0.00 O
473
+ ATOM 472 OD2 ASP A 59 -9.761 6.634 -12.495 1.00 0.00 O
474
+ ATOM 473 N ASN A 60 -13.421 6.647 -9.176 1.00 0.00 N
475
+ ATOM 474 CA ASN A 60 -13.909 5.575 -8.315 1.00 0.00 C
476
+ ATOM 475 C ASN A 60 -12.975 4.368 -8.340 1.00 0.00 C
477
+ ATOM 476 CB ASN A 60 -15.324 5.161 -8.722 1.00 0.00 C
478
+ ATOM 477 O ASN A 60 -13.392 3.250 -8.032 1.00 0.00 O
479
+ ATOM 478 CG ASN A 60 -16.374 6.163 -8.284 1.00 0.00 C
480
+ ATOM 479 ND2 ASN A 60 -17.331 6.441 -9.160 1.00 0.00 N
481
+ ATOM 480 OD1 ASN A 60 -16.325 6.683 -7.166 1.00 0.00 O
482
+ ATOM 481 N GLU A 61 -11.796 4.573 -8.809 1.00 0.00 N
483
+ ATOM 482 CA GLU A 61 -10.737 3.567 -8.796 1.00 0.00 C
484
+ ATOM 483 C GLU A 61 -9.434 4.144 -8.252 1.00 0.00 C
485
+ ATOM 484 CB GLU A 61 -10.517 3.000 -10.201 1.00 0.00 C
486
+ ATOM 485 O GLU A 61 -9.240 5.362 -8.254 1.00 0.00 O
487
+ ATOM 486 CG GLU A 61 -11.793 2.528 -10.881 1.00 0.00 C
488
+ ATOM 487 CD GLU A 61 -11.552 1.916 -12.251 1.00 0.00 C
489
+ ATOM 488 OE1 GLU A 61 -10.377 1.666 -12.606 1.00 0.00 O
490
+ ATOM 489 OE2 GLU A 61 -12.545 1.687 -12.977 1.00 0.00 O
491
+ ATOM 490 N ILE A 62 -8.583 3.284 -7.800 1.00 0.00 N
492
+ ATOM 491 CA ILE A 62 -7.278 3.682 -7.284 1.00 0.00 C
493
+ ATOM 492 C ILE A 62 -6.179 3.171 -8.213 1.00 0.00 C
494
+ ATOM 493 CB ILE A 62 -7.053 3.160 -5.848 1.00 0.00 C
495
+ ATOM 494 O ILE A 62 -6.001 1.960 -8.367 1.00 0.00 O
496
+ ATOM 495 CG1 ILE A 62 -8.195 3.614 -4.930 1.00 0.00 C
497
+ ATOM 496 CG2 ILE A 62 -5.698 3.627 -5.309 1.00 0.00 C
498
+ ATOM 497 CD1 ILE A 62 -8.245 2.881 -3.597 1.00 0.00 C
499
+ ATOM 498 N ASP A 63 -5.427 4.096 -8.860 1.00 0.00 N
500
+ ATOM 499 CA ASP A 63 -4.307 3.637 -9.676 1.00 0.00 C
501
+ ATOM 500 C ASP A 63 -3.024 3.556 -8.850 1.00 0.00 C
502
+ ATOM 501 CB ASP A 63 -4.103 4.562 -10.877 1.00 0.00 C
503
+ ATOM 502 O ASP A 63 -3.036 3.823 -7.647 1.00 0.00 O
504
+ ATOM 503 CG ASP A 63 -3.727 5.978 -10.477 1.00 0.00 C
505
+ ATOM 504 OD1 ASP A 63 -3.070 6.162 -9.430 1.00 0.00 O
506
+ ATOM 505 OD2 ASP A 63 -4.093 6.918 -11.215 1.00 0.00 O
507
+ ATOM 506 N GLU A 64 -1.902 3.176 -9.413 1.00 0.00 N
508
+ ATOM 507 CA GLU A 64 -0.661 2.929 -8.686 1.00 0.00 C
509
+ ATOM 508 C GLU A 64 -0.185 4.186 -7.962 1.00 0.00 C
510
+ ATOM 509 CB GLU A 64 0.428 2.425 -9.637 1.00 0.00 C
511
+ ATOM 510 O GLU A 64 0.265 4.117 -6.817 1.00 0.00 O
512
+ ATOM 511 CG GLU A 64 0.230 0.987 -10.093 1.00 0.00 C
513
+ ATOM 512 CD GLU A 64 1.384 0.457 -10.928 1.00 0.00 C
514
+ ATOM 513 OE1 GLU A 64 2.289 1.246 -11.281 1.00 0.00 O
515
+ ATOM 514 OE2 GLU A 64 1.381 -0.756 -11.234 1.00 0.00 O
516
+ ATOM 515 N ASP A 65 -0.290 5.350 -8.638 1.00 0.00 N
517
+ ATOM 516 CA ASP A 65 0.168 6.598 -8.036 1.00 0.00 C
518
+ ATOM 517 C ASP A 65 -0.672 6.959 -6.813 1.00 0.00 C
519
+ ATOM 518 CB ASP A 65 0.122 7.736 -9.059 1.00 0.00 C
520
+ ATOM 519 O ASP A 65 -0.133 7.375 -5.784 1.00 0.00 O
521
+ ATOM 520 CG ASP A 65 1.214 7.634 -10.109 1.00 0.00 C
522
+ ATOM 521 OD1 ASP A 65 2.301 7.094 -9.808 1.00 0.00 O
523
+ ATOM 522 OD2 ASP A 65 0.988 8.099 -11.247 1.00 0.00 O
524
+ ATOM 523 N GLU A 66 -1.988 6.805 -6.975 1.00 0.00 N
525
+ ATOM 524 CA GLU A 66 -2.892 7.069 -5.861 1.00 0.00 C
526
+ ATOM 525 C GLU A 66 -2.646 6.100 -4.707 1.00 0.00 C
527
+ ATOM 526 CB GLU A 66 -4.351 6.983 -6.318 1.00 0.00 C
528
+ ATOM 527 O GLU A 66 -2.702 6.491 -3.539 1.00 0.00 O
529
+ ATOM 528 CG GLU A 66 -4.786 8.140 -7.205 1.00 0.00 C
530
+ ATOM 529 CD GLU A 66 -6.150 7.928 -7.843 1.00 0.00 C
531
+ ATOM 530 OE1 GLU A 66 -6.571 6.759 -7.999 1.00 0.00 O
532
+ ATOM 531 OE2 GLU A 66 -6.802 8.937 -8.190 1.00 0.00 O
533
+ ATOM 532 N PHE A 67 -2.390 4.847 -5.071 1.00 0.00 N
534
+ ATOM 533 CA PHE A 67 -2.115 3.842 -4.050 1.00 0.00 C
535
+ ATOM 534 C PHE A 67 -0.828 4.168 -3.303 1.00 0.00 C
536
+ ATOM 535 CB PHE A 67 -2.020 2.448 -4.679 1.00 0.00 C
537
+ ATOM 536 O PHE A 67 -0.777 4.078 -2.075 1.00 0.00 O
538
+ ATOM 537 CG PHE A 67 -1.965 1.332 -3.672 1.00 0.00 C
539
+ ATOM 538 CD1 PHE A 67 -3.104 0.948 -2.975 1.00 0.00 C
540
+ ATOM 539 CD2 PHE A 67 -0.773 0.664 -3.422 1.00 0.00 C
541
+ ATOM 540 CE1 PHE A 67 -3.056 -0.085 -2.042 1.00 0.00 C
542
+ ATOM 541 CE2 PHE A 67 -0.718 -0.370 -2.492 1.00 0.00 C
543
+ ATOM 542 CZ PHE A 67 -1.860 -0.742 -1.802 1.00 0.00 C
544
+ ATOM 543 N ILE A 68 0.266 4.556 -4.024 1.00 0.00 N
545
+ ATOM 544 CA ILE A 68 1.534 4.935 -3.411 1.00 0.00 C
546
+ ATOM 545 C ILE A 68 1.316 6.108 -2.458 1.00 0.00 C
547
+ ATOM 546 CB ILE A 68 2.591 5.299 -4.477 1.00 0.00 C
548
+ ATOM 547 O ILE A 68 1.819 6.103 -1.332 1.00 0.00 O
549
+ ATOM 548 CG1 ILE A 68 3.007 4.052 -5.265 1.00 0.00 C
550
+ ATOM 549 CG2 ILE A 68 3.807 5.966 -3.826 1.00 0.00 C
551
+ ATOM 550 CD1 ILE A 68 3.830 4.352 -6.511 1.00 0.00 C
552
+ ATOM 551 N ARG A 69 0.553 7.056 -2.891 1.00 0.00 N
553
+ ATOM 552 CA ARG A 69 0.313 8.244 -2.078 1.00 0.00 C
554
+ ATOM 553 C ARG A 69 -0.383 7.880 -0.770 1.00 0.00 C
555
+ ATOM 554 CB ARG A 69 -0.526 9.264 -2.851 1.00 0.00 C
556
+ ATOM 555 O ARG A 69 0.037 8.315 0.304 1.00 0.00 O
557
+ ATOM 556 CG ARG A 69 -0.718 10.584 -2.122 1.00 0.00 C
558
+ ATOM 557 CD ARG A 69 -1.605 11.539 -2.908 1.00 0.00 C
559
+ ATOM 558 NE ARG A 69 -1.916 12.742 -2.140 1.00 0.00 N
560
+ ATOM 559 NH1 ARG A 69 -3.192 13.721 -3.799 1.00 0.00 N
561
+ ATOM 560 NH2 ARG A 69 -2.882 14.797 -1.798 1.00 0.00 N
562
+ ATOM 561 CZ ARG A 69 -2.662 13.750 -2.580 1.00 0.00 C
563
+ ATOM 562 N ILE A 70 -1.449 7.141 -0.930 1.00 0.00 N
564
+ ATOM 563 CA ILE A 70 -2.224 6.838 0.269 1.00 0.00 C
565
+ ATOM 564 C ILE A 70 -1.412 5.936 1.193 1.00 0.00 C
566
+ ATOM 565 CB ILE A 70 -3.572 6.171 -0.085 1.00 0.00 C
567
+ ATOM 566 O ILE A 70 -1.473 6.074 2.418 1.00 0.00 O
568
+ ATOM 567 CG1 ILE A 70 -4.506 6.176 1.131 1.00 0.00 C
569
+ ATOM 568 CG2 ILE A 70 -3.351 4.745 -0.599 1.00 0.00 C
570
+ ATOM 569 CD1 ILE A 70 -4.881 7.570 1.617 1.00 0.00 C
571
+ ATOM 570 N MET A 71 -0.634 5.011 0.608 1.00 0.00 N
572
+ ATOM 571 CA MET A 71 0.170 4.117 1.436 1.00 0.00 C
573
+ ATOM 572 C MET A 71 1.269 4.888 2.161 1.00 0.00 C
574
+ ATOM 573 CB MET A 71 0.787 3.005 0.586 1.00 0.00 C
575
+ ATOM 574 O MET A 71 1.593 4.582 3.310 1.00 0.00 O
576
+ ATOM 575 CG MET A 71 -0.218 1.964 0.116 1.00 0.00 C
577
+ ATOM 576 SD MET A 71 -1.015 1.077 1.511 1.00 0.00 S
578
+ ATOM 577 CE MET A 71 0.380 0.072 2.091 1.00 0.00 C
579
+ ATOM 578 N LYS A 72 1.801 5.884 1.559 1.00 0.00 N
580
+ ATOM 579 CA LYS A 72 2.832 6.714 2.176 1.00 0.00 C
581
+ ATOM 580 C LYS A 72 2.250 7.570 3.297 1.00 0.00 C
582
+ ATOM 581 CB LYS A 72 3.500 7.606 1.129 1.00 0.00 C
583
+ ATOM 582 O LYS A 72 2.946 7.895 4.262 1.00 0.00 O
584
+ ATOM 583 CG LYS A 72 4.444 6.863 0.193 1.00 0.00 C
585
+ ATOM 584 CD LYS A 72 5.111 7.811 -0.796 1.00 0.00 C
586
+ ATOM 585 CE LYS A 72 6.134 7.088 -1.661 1.00 0.00 C
587
+ ATOM 586 NZ LYS A 72 6.774 8.007 -2.648 1.00 0.00 N
588
+ ATOM 587 N LYS A 73 1.024 7.895 3.067 1.00 0.00 N
589
+ ATOM 588 CA LYS A 73 0.347 8.670 4.103 1.00 0.00 C
590
+ ATOM 589 C LYS A 73 0.037 7.806 5.322 1.00 0.00 C
591
+ ATOM 590 CB LYS A 73 -0.942 9.285 3.557 1.00 0.00 C
592
+ ATOM 591 O LYS A 73 -0.038 8.310 6.444 1.00 0.00 O
593
+ ATOM 592 CG LYS A 73 -0.717 10.467 2.624 1.00 0.00 C
594
+ ATOM 593 CD LYS A 73 -2.036 11.083 2.175 1.00 0.00 C
595
+ ATOM 594 CE LYS A 73 -1.812 12.284 1.265 1.00 0.00 C
596
+ ATOM 595 NZ LYS A 73 -3.102 12.886 0.816 1.00 0.00 N
597
+ ATOM 596 N THR A 74 -0.198 6.530 5.037 1.00 0.00 N
598
+ ATOM 597 CA THR A 74 -0.506 5.578 6.098 1.00 0.00 C
599
+ ATOM 598 C THR A 74 0.774 5.014 6.707 1.00 0.00 C
600
+ ATOM 599 CB THR A 74 -1.381 4.423 5.575 1.00 0.00 C
601
+ ATOM 600 O THR A 74 1.793 4.895 6.023 1.00 0.00 O
602
+ ATOM 601 CG2 THR A 74 -2.630 4.952 4.877 1.00 0.00 C
603
+ ATOM 602 OG1 THR A 74 -0.623 3.640 4.646 1.00 0.00 O
604
+ ATOM 603 N SER A 75 1.191 5.444 7.978 1.00 0.00 N
605
+ ATOM 604 CA SER A 75 2.395 5.050 8.702 1.00 0.00 C
606
+ ATOM 605 C SER A 75 2.732 3.582 8.458 1.00 0.00 C
607
+ ATOM 606 CB SER A 75 2.226 5.299 10.202 1.00 0.00 C
608
+ ATOM 607 O SER A 75 3.636 3.033 9.092 1.00 0.00 O
609
+ ATOM 608 OG SER A 75 1.066 4.649 10.691 1.00 0.00 O
610
+ ATOM 609 N LEU A 76 2.056 2.860 7.694 1.00 0.00 N
611
+ ATOM 610 CA LEU A 76 2.310 1.446 7.439 1.00 0.00 C
612
+ ATOM 611 C LEU A 76 3.606 1.259 6.656 1.00 0.00 C
613
+ ATOM 612 CB LEU A 76 1.141 0.822 6.671 1.00 0.00 C
614
+ ATOM 613 O LEU A 76 4.192 0.175 6.670 1.00 0.00 O
615
+ ATOM 614 CG LEU A 76 -0.133 0.557 7.475 1.00 0.00 C
616
+ ATOM 615 CD1 LEU A 76 -1.290 0.225 6.539 1.00 0.00 C
617
+ ATOM 616 CD2 LEU A 76 0.091 -0.570 8.478 1.00 0.00 C
618
+ ATOM 617 N PHE A 77 4.266 2.328 6.141 1.00 0.00 N
619
+ ATOM 618 CA PHE A 77 5.572 2.229 5.501 1.00 0.00 C
620
+ ATOM 619 C PHE A 77 6.496 3.340 5.985 1.00 0.00 C
621
+ ATOM 620 CB PHE A 77 5.432 2.288 3.977 1.00 0.00 C
622
+ ATOM 621 O PHE A 77 7.719 3.183 5.982 1.00 0.00 O
623
+ ATOM 622 CG PHE A 77 4.858 1.036 3.372 1.00 0.00 C
624
+ ATOM 623 CD1 PHE A 77 5.664 -0.070 3.129 1.00 0.00 C
625
+ ATOM 624 CD2 PHE A 77 3.510 0.964 3.045 1.00 0.00 C
626
+ ATOM 625 CE1 PHE A 77 5.134 -1.230 2.569 1.00 0.00 C
627
+ ATOM 626 CE2 PHE A 77 2.973 -0.191 2.485 1.00 0.00 C
628
+ ATOM 627 CZ PHE A 77 3.787 -1.287 2.246 1.00 0.00 C
629
+ ATOM 628 OXT PHE A 77 5.516 3.998 6.191 1.00 0.00 O
630
+ TER 629 PHE A 77
631
+ END
1oqp/1oqp_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1tbz/1tbz_ligand.mol2 ADDED
@@ -0,0 +1,169 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1tbz_ligand
7
+ 75 78 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 15.9710 -16.7030 23.3420 N.4 1 00Q 0.2394
14
+ 2 CA 17.3180 -16.0350 23.3760 C.3 1 00Q 0.0746
15
+ 3 C 17.1160 -14.6670 22.7340 C.2 1 00Q 0.2313
16
+ 4 O 16.0980 -14.0640 23.1020 O.2 1 00Q -0.3903
17
+ 5 CB 17.7620 -15.9460 24.8420 C.3 1 00Q 0.0416
18
+ 6 CG 19.1830 -15.4740 24.9790 C.ar 1 00Q -0.0353
19
+ 7 CD1 20.2040 -16.2210 24.3680 C.ar 1 00Q -0.0600
20
+ 8 CD2 19.4910 -14.3500 25.7500 C.ar 1 00Q -0.0600
21
+ 9 CE1 21.5530 -15.8030 24.4760 C.ar 1 00Q -0.0686
22
+ 10 CE2 20.8610 -13.9640 25.9140 C.ar 1 00Q -0.0686
23
+ 11 CZ 21.8870 -14.6860 25.2770 C.ar 1 00Q -0.0687
24
+ 12 N 17.9660 -14.2630 21.8220 N.am 1 00Q -0.2470
25
+ 13 CA 17.7500 -12.9700 21.0910 C.3 1 00Q 0.1338
26
+ 14 C 16.3630 -12.9590 20.4590 C.2 1 00Q 0.2024
27
+ 15 O 15.8110 -14.0260 20.1000 O.2 1 00Q -0.3945
28
+ 16 CB 18.9190 -12.8540 20.1400 C.3 1 00Q -0.0104
29
+ 17 CG 19.8360 -14.0400 20.3510 C.3 1 00Q -0.0281
30
+ 18 CD 19.1870 -14.9440 21.3740 C.3 1 00Q 0.0371
31
+ 19 N 15.6870 -11.8020 20.4690 N.am 1 00Q -0.2764
32
+ 20 CA 14.3470 -11.5500 19.9650 C.3 1 00Q 0.0862
33
+ 21 C 14.3130 -10.6130 18.7370 C.3 1 00Q 0.1518
34
+ 22 O 13.2540 -10.5190 18.0770 O.3 1 00Q -0.3669
35
+ 23 CB 13.3770 -10.9300 20.9830 C.3 1 00Q -0.0214
36
+ 24 CG 12.9310 -11.8980 22.0430 C.3 1 00Q -0.0174
37
+ 25 CD 11.9120 -11.2870 22.9150 C.3 1 00Q 0.0626
38
+ 26 NE 11.2820 -12.2580 23.7470 N.pl3 1 00Q -0.2723
39
+ 27 CZ 10.4450 -12.0770 24.7370 C.cat 1 00Q 0.2882
40
+ 28 NH1 10.1850 -10.7810 25.0480 N.pl3 1 00Q -0.2849
41
+ 29 NH2 9.7080 -13.0960 25.1750 N.pl3 1 00Q -0.2849
42
+ 30 C8 15.6310 -11.0900 17.4900 C.2 1 00Q 0.1288
43
+ 31 N1 16.8410 -10.8090 17.1950 N.2 1 00Q -0.3058
44
+ 32 C9 17.2560 -11.5450 16.1110 C.ar 1 00Q 0.0222
45
+ 33 S1 14.9130 -12.5010 16.6110 S.3 1 00Q 0.0108
46
+ 34 C10 16.2370 -12.2760 15.4610 C.ar 1 00Q 0.0528
47
+ 35 C11 16.5480 -13.1150 14.3680 C.ar 1 00Q -0.0503
48
+ 36 C12 17.8340 -13.0610 13.8240 C.ar 1 00Q -0.0722
49
+ 37 C13 18.7010 -11.9850 14.2280 C.ar 1 00Q -0.0730
50
+ 38 C14 18.4180 -11.2460 15.3590 C.ar 1 00Q -0.0588
51
+ 39 H1 16.0399 -17.6194 23.7561 H 1 00Q 0.2017
52
+ 40 H2 15.6624 -16.7886 22.3862 H 1 00Q 0.2017
53
+ 41 H3 15.3079 -16.1488 23.8609 H 1 00Q 0.2017
54
+ 42 H4 18.0581 -16.6125 22.8027 H 1 00Q 0.1123
55
+ 43 H5 17.6744 -16.9425 25.2995 H 1 00Q 0.0507
56
+ 44 H6 17.1025 -15.2411 25.3694 H 1 00Q 0.0507
57
+ 45 H7 19.9589 -17.1191 23.8128 H 1 00Q 0.0557
58
+ 46 H8 18.7008 -13.7755 26.2196 H 1 00Q 0.0557
59
+ 47 H9 22.3303 -16.3397 23.9442 H 1 00Q 0.0599
60
+ 48 H10 21.1089 -13.1095 26.5333 H 1 00Q 0.0599
61
+ 49 H11 22.9225 -14.3894 25.3988 H 1 00Q 0.0559
62
+ 50 H12 17.7962 -12.1309 21.8007 H 1 00Q 0.0802
63
+ 51 H13 19.4677 -11.9218 20.3399 H 1 00Q 0.0313
64
+ 52 H14 18.5532 -12.8490 19.1026 H 1 00Q 0.0313
65
+ 53 H15 20.8137 -13.6970 20.7203 H 1 00Q 0.0287
66
+ 54 H16 19.9716 -14.5824 19.4037 H 1 00Q 0.0287
67
+ 55 H17 18.9356 -15.9132 20.9186 H 1 00Q 0.0524
68
+ 56 H18 19.8662 -15.1036 22.2244 H 1 00Q 0.0524
69
+ 57 H19 16.1608 -11.0186 20.8711 H 1 00Q 0.1858
70
+ 58 H20 13.9412 -12.5267 19.6627 H 1 00Q 0.0617
71
+ 59 H21 14.5417 -9.6076 19.1201 H 1 00Q 0.0901
72
+ 60 H22 13.3831 -9.9117 17.3580 H 1 00Q 0.2148
73
+ 61 H23 12.4889 -10.5685 20.4440 H 1 00Q 0.0292
74
+ 62 H24 13.8790 -10.0825 21.4727 H 1 00Q 0.0292
75
+ 63 H25 13.7988 -12.1903 22.6525 H 1 00Q 0.0300
76
+ 64 H26 12.5047 -12.7899 21.5605 H 1 00Q 0.0300
77
+ 65 H27 11.1478 -10.8051 22.2875 H 1 00Q 0.0689
78
+ 66 H28 12.3942 -10.5306 23.5516 H 1 00Q 0.0689
79
+ 67 H29 11.5184 -13.2390 23.5403 H 1 00Q 0.2642
80
+ 68 H30 9.5362 -10.5558 25.8156 H 1 00Q 0.2615
81
+ 69 H31 10.6366 -10.0232 24.5163 H 1 00Q 0.2615
82
+ 70 H32 9.9516 -14.0603 24.9072 H 1 00Q 0.2615
83
+ 71 H33 8.8944 -12.9199 25.7815 H 1 00Q 0.2615
84
+ 72 H34 15.8031 -13.7880 13.9590 H 1 00Q 0.0565
85
+ 73 H35 18.1701 -13.8100 13.1161 H 1 00Q 0.0552
86
+ 74 H36 19.5819 -11.7536 13.6401 H 1 00Q 0.0552
87
+ 75 H37 19.0789 -10.4445 15.6685 H 1 00Q 0.0558
88
+ @<TRIPOS>BOND
89
+ 1 2 1 1
90
+ 2 3 2 1
91
+ 3 2 5 1
92
+ 4 3 4 2
93
+ 5 12 3 am
94
+ 6 5 6 1
95
+ 7 6 7 ar
96
+ 8 6 8 ar
97
+ 9 7 9 ar
98
+ 10 8 10 ar
99
+ 11 9 11 ar
100
+ 12 10 11 ar
101
+ 13 13 12 1
102
+ 14 12 18 1
103
+ 15 14 13 1
104
+ 16 13 16 1
105
+ 17 14 15 2
106
+ 18 19 14 am
107
+ 19 16 17 1
108
+ 20 17 18 1
109
+ 21 20 19 1
110
+ 22 21 20 1
111
+ 23 20 23 1
112
+ 24 21 22 1
113
+ 25 23 24 1
114
+ 26 24 25 1
115
+ 27 25 26 1
116
+ 28 26 27 ar
117
+ 29 27 28 ar
118
+ 30 27 29 ar
119
+ 31 30 31 2
120
+ 32 30 33 1
121
+ 33 31 32 1
122
+ 34 34 32 ar
123
+ 35 32 38 ar
124
+ 36 33 34 1
125
+ 37 34 35 ar
126
+ 38 35 36 ar
127
+ 39 36 37 ar
128
+ 40 38 37 ar
129
+ 41 30 21 1
130
+ 42 1 39 1
131
+ 43 1 40 1
132
+ 44 1 41 1
133
+ 45 2 42 1
134
+ 46 5 43 1
135
+ 47 5 44 1
136
+ 48 7 45 1
137
+ 49 8 46 1
138
+ 50 9 47 1
139
+ 51 10 48 1
140
+ 52 11 49 1
141
+ 53 13 50 1
142
+ 54 16 51 1
143
+ 55 16 52 1
144
+ 56 17 53 1
145
+ 57 17 54 1
146
+ 58 18 55 1
147
+ 59 18 56 1
148
+ 60 19 57 1
149
+ 61 20 58 1
150
+ 62 21 59 1
151
+ 63 22 60 1
152
+ 64 23 61 1
153
+ 65 23 62 1
154
+ 66 24 63 1
155
+ 67 24 64 1
156
+ 68 25 65 1
157
+ 69 25 66 1
158
+ 70 26 67 1
159
+ 71 28 68 1
160
+ 72 28 69 1
161
+ 73 29 70 1
162
+ 74 29 71 1
163
+ 75 35 72 1
164
+ 76 36 73 1
165
+ 77 37 74 1
166
+ 78 38 75 1
167
+ @<TRIPOS>SUBSTRUCTURE
168
+ 1 00Q 1
169
+
1tbz/1tbz_ligand.sdf ADDED
@@ -0,0 +1,157 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1tbz_ligand
2
+ -I-interpret-
3
+
4
+ 74 77 0 0 0 0 0 0 0 0999 V2000
5
+ 15.9710 -16.7030 23.3420 N 0 3 0 0 0
6
+ 17.3180 -16.0350 23.3760 C 0 0 0 0 0
7
+ 17.1160 -14.6670 22.7340 C 0 0 0 0 0
8
+ 16.0980 -14.0640 23.1020 O 0 0 0 0 0
9
+ 17.7620 -15.9460 24.8420 C 0 0 0 0 0
10
+ 19.1830 -15.4740 24.9790 C 0 0 0 0 0
11
+ 20.2040 -16.2210 24.3680 C 0 0 0 0 0
12
+ 19.4910 -14.3500 25.7500 C 0 0 0 0 0
13
+ 21.5530 -15.8030 24.4760 C 0 0 0 0 0
14
+ 20.8610 -13.9640 25.9140 C 0 0 0 0 0
15
+ 21.8870 -14.6860 25.2770 C 0 0 0 0 0
16
+ 17.9660 -14.2630 21.8220 N 0 0 0 0 0
17
+ 17.7500 -12.9700 21.0910 C 0 0 0 0 0
18
+ 16.3630 -12.9590 20.4590 C 0 0 0 0 0
19
+ 15.8110 -14.0260 20.1000 O 0 0 0 0 0
20
+ 18.9190 -12.8540 20.1400 C 0 0 0 0 0
21
+ 19.8360 -14.0400 20.3510 C 0 0 0 0 0
22
+ 19.1870 -14.9440 21.3740 C 0 0 0 0 0
23
+ 15.6870 -11.8020 20.4690 N 0 0 0 0 0
24
+ 14.3470 -11.5500 19.9650 C 0 0 0 0 0
25
+ 14.3130 -10.6130 18.7370 C 0 0 0 0 0
26
+ 13.2540 -10.5190 18.0770 O 0 0 0 0 0
27
+ 13.3770 -10.9300 20.9830 C 0 0 0 0 0
28
+ 12.9310 -11.8980 22.0430 C 0 0 0 0 0
29
+ 11.9120 -11.2870 22.9150 C 0 0 0 0 0
30
+ 11.2820 -12.2580 23.7470 N 0 0 0 0 0
31
+ 10.4450 -12.0770 24.7370 C 0 0 0 0 0
32
+ 10.1850 -10.7810 25.0480 N 0 0 0 0 0
33
+ 9.7080 -13.0960 25.1750 N 0 0 0 0 0
34
+ 15.6310 -11.0900 17.4900 C 0 0 0 0 0
35
+ 16.8410 -10.8090 17.1950 N 0 0 0 0 0
36
+ 17.2560 -11.5450 16.1110 C 0 0 0 0 0
37
+ 14.9130 -12.5010 16.6110 S 0 0 0 0 0
38
+ 16.2370 -12.2760 15.4610 C 0 0 0 0 0
39
+ 16.5480 -13.1150 14.3680 C 0 0 0 0 0
40
+ 17.8340 -13.0610 13.8240 C 0 0 0 0 0
41
+ 18.7010 -11.9850 14.2280 C 0 0 0 0 0
42
+ 18.4180 -11.2460 15.3590 C 0 0 0 0 0
43
+ 15.6526 -16.7745 22.3756 H 0 0 0 0 0
44
+ 16.0454 -17.6363 23.7467 H 0 0 0 0 0
45
+ 15.3047 -16.1496 23.8807 H 0 0 0 0 0
46
+ 18.0969 -16.5739 22.8365 H 0 0 0 0 0
47
+ 17.6928 -16.9427 25.2778 H 0 0 0 0 0
48
+ 17.1165 -15.2283 25.3483 H 0 0 0 0 0
49
+ 19.9575 -17.1241 23.8097 H 0 0 0 0 0
50
+ 18.6964 -13.7723 26.2222 H 0 0 0 0 0
51
+ 22.3346 -16.3427 23.9413 H 0 0 0 0 0
52
+ 21.1102 -13.1048 26.5367 H 0 0 0 0 0
53
+ 22.9282 -14.3877 25.3995 H 0 0 0 0 0
54
+ 17.7416 -12.0838 21.7256 H 0 0 0 0 0
55
+ 19.4613 -11.9280 20.3312 H 0 0 0 0 0
56
+ 18.5595 -12.8424 19.1111 H 0 0 0 0 0
57
+ 20.8125 -13.7074 20.7029 H 0 0 0 0 0
58
+ 19.9877 -14.5746 19.4133 H 0 0 0 0 0
59
+ 18.9534 -15.9167 20.9411 H 0 0 0 0 0
60
+ 19.8591 -15.1288 22.2120 H 0 0 0 0 0
61
+ 16.1703 -11.0029 20.8792 H 0 0 0 0 0
62
+ 14.0233 -12.5582 19.7067 H 0 0 0 0 0
63
+ 14.4623 -9.6495 19.2243 H 0 0 0 0 0
64
+ 13.3845 -9.9053 17.3504 H 0 0 0 0 0
65
+ 12.4903 -10.6054 20.4385 H 0 0 0 0 0
66
+ 13.8991 -10.1129 21.4809 H 0 0 0 0 0
67
+ 13.7925 -12.1754 22.6504 H 0 0 0 0 0
68
+ 12.4997 -12.7744 21.5593 H 0 0 0 0 0
69
+ 11.1505 -10.8276 22.2848 H 0 0 0 0 0
70
+ 12.4016 -10.5520 23.5539 H 0 0 0 0 0
71
+ 11.5161 -13.2294 23.5423 H 0 0 0 0 0
72
+ 9.3913 -10.5492 25.6453 H 0 0 0 0 0
73
+ 10.7834 -10.0393 24.6843 H 0 0 0 0 0
74
+ 9.7967 -14.0140 24.7393 H 0 0 0 0 0
75
+ 15.7990 -13.7917 13.9567 H 0 0 0 0 0
76
+ 18.1720 -13.8141 13.1122 H 0 0 0 0 0
77
+ 19.5867 -11.7524 13.6369 H 0 0 0 0 0
78
+ 19.0826 -10.4401 15.6702 H 0 0 0 0 0
79
+ 2 1 1 0 0 0
80
+ 3 2 1 0 0 0
81
+ 2 5 1 0 0 0
82
+ 3 4 2 0 0 0
83
+ 12 3 1 0 0 0
84
+ 5 6 1 0 0 0
85
+ 6 7 4 0 0 0
86
+ 6 8 4 0 0 0
87
+ 7 9 4 0 0 0
88
+ 8 10 4 0 0 0
89
+ 9 11 4 0 0 0
90
+ 10 11 4 0 0 0
91
+ 13 12 1 0 0 0
92
+ 12 18 1 0 0 0
93
+ 14 13 1 0 0 0
94
+ 13 16 1 0 0 0
95
+ 14 15 2 0 0 0
96
+ 19 14 1 0 0 0
97
+ 16 17 1 0 0 0
98
+ 17 18 1 0 0 0
99
+ 20 19 1 0 0 0
100
+ 21 20 1 0 0 0
101
+ 20 23 1 0 0 0
102
+ 21 22 1 0 0 0
103
+ 23 24 1 0 0 0
104
+ 24 25 1 0 0 0
105
+ 25 26 1 0 0 0
106
+ 26 27 1 0 0 0
107
+ 27 28 1 0 0 0
108
+ 27 29 2 0 0 0
109
+ 30 31 4 0 0 0
110
+ 30 33 4 0 0 0
111
+ 31 32 4 0 0 0
112
+ 34 32 4 0 0 0
113
+ 32 38 4 0 0 0
114
+ 33 34 4 0 0 0
115
+ 34 35 4 0 0 0
116
+ 35 36 4 0 0 0
117
+ 36 37 4 0 0 0
118
+ 38 37 4 0 0 0
119
+ 30 21 1 0 0 0
120
+ 1 39 1 0 0 0
121
+ 1 40 1 0 0 0
122
+ 1 41 1 0 0 0
123
+ 2 42 1 0 0 0
124
+ 5 43 1 0 0 0
125
+ 5 44 1 0 0 0
126
+ 7 45 1 0 0 0
127
+ 8 46 1 0 0 0
128
+ 9 47 1 0 0 0
129
+ 10 48 1 0 0 0
130
+ 11 49 1 0 0 0
131
+ 13 50 1 0 0 0
132
+ 16 51 1 0 0 0
133
+ 16 52 1 0 0 0
134
+ 17 53 1 0 0 0
135
+ 17 54 1 0 0 0
136
+ 18 55 1 0 0 0
137
+ 18 56 1 0 0 0
138
+ 19 57 1 0 0 0
139
+ 20 58 1 0 0 0
140
+ 21 59 1 0 0 0
141
+ 22 60 1 0 0 0
142
+ 23 61 1 0 0 0
143
+ 23 62 1 0 0 0
144
+ 24 63 1 0 0 0
145
+ 24 64 1 0 0 0
146
+ 25 65 1 0 0 0
147
+ 25 66 1 0 0 0
148
+ 26 67 1 0 0 0
149
+ 28 68 1 0 0 0
150
+ 28 69 1 0 0 0
151
+ 29 70 1 0 0 0
152
+ 35 71 1 0 0 0
153
+ 36 72 1 0 0 0
154
+ 37 73 1 0 0 0
155
+ 38 74 1 0 0 0
156
+ M END
157
+ $$$$
1tbz/1tbz_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1tbz/1tbz_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2b1r/2b1r_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2b1r/2b1r_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2be2/2be2_ligand.mol2 ADDED
@@ -0,0 +1,110 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:53 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2be2_ligand
7
+ 46 48 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 50.0430 -24.8530 26.3340 C.ar 1 R22 0.1065
14
+ 2 C2' 49.3600 -25.1490 25.1100 C.ar 1 R22 -0.0337
15
+ 3 C3 49.4690 -24.2870 23.9850 C.ar 1 R22 -0.0601
16
+ 4 C4 50.2670 -23.1040 24.0700 C.ar 1 R22 -0.0696
17
+ 5 C5 50.9590 -22.7960 25.2790 C.ar 1 R22 -0.0601
18
+ 6 C6 50.8530 -23.6580 26.3950 C.ar 1 R22 -0.0337
19
+ 7 O7 49.8920 -25.7870 27.3890 O.3 1 R22 -0.2612
20
+ 8 C8 48.7290 -24.6270 22.7140 C.3 1 R22 -0.0349
21
+ 9 C9 51.7990 -21.5620 25.3650 C.3 1 R22 -0.0349
22
+ 10 N1 52.8340 -25.8690 30.3150 N.am 1 R22 -0.2264
23
+ 11 C2 51.6990 -25.1870 30.6560 C.2 1 R22 0.1766
24
+ 12 C3 50.6190 -25.1700 29.6130 C.2 1 R22 0.0623
25
+ 13 C4 50.8530 -25.8090 28.4020 C.2 1 R22 0.1075
26
+ 14 C5 52.0430 -26.4910 28.1310 C.2 1 R22 0.0263
27
+ 15 C6 53.0060 -26.5300 29.0760 C.2 1 R22 0.0828
28
+ 16 C7 54.3560 -27.2340 28.9890 C.3 1 R22 0.0070
29
+ 17 O8 51.6780 -24.6730 31.7770 O.2 1 R22 -0.4392
30
+ 18 I9 48.8480 -24.2680 30.0000 I 1 R22 -0.0971
31
+ 19 C10 52.3150 -27.2160 26.8530 C.3 1 R22 0.0166
32
+ 20 S11 50.9560 -27.8230 25.7860 S.3 1 R22 -0.1396
33
+ 21 C12 51.3110 -29.5310 25.4540 C.3 1 R22 0.0581
34
+ 22 C13 51.1490 -30.3590 26.6820 C.2 1 R22 0.1050
35
+ 23 O14 50.6650 -31.5950 26.4330 O.3 1 R22 -0.2680
36
+ 24 C15 50.5870 -32.2040 27.6500 C.2 1 R22 0.0669
37
+ 25 C16 51.0170 -31.3780 28.6480 C.2 1 R22 -0.0808
38
+ 26 C17 51.3830 -30.1690 28.0130 C.2 1 R22 -0.0698
39
+ 27 H1 48.7513 -26.0433 25.0407 H 1 R22 0.0437
40
+ 28 H2 50.3463 -22.4411 23.2160 H 1 R22 0.0412
41
+ 29 H3 51.3863 -23.4192 27.3080 H 1 R22 0.0437
42
+ 30 H4 48.1777 -25.5689 22.8515 H 1 R22 0.0388
43
+ 31 H5 49.4486 -24.7404 21.8898 H 1 R22 0.0388
44
+ 32 H6 48.0214 -23.8196 22.4745 H 1 R22 0.0388
45
+ 33 H7 51.7585 -21.0234 24.4067 H 1 R22 0.0388
46
+ 34 H8 52.8399 -21.8416 25.5848 H 1 R22 0.0388
47
+ 35 H9 51.4165 -20.9132 26.1667 H 1 R22 0.0388
48
+ 36 H10 53.5828 -25.9024 30.9770 H 1 R22 0.2505
49
+ 37 H11 54.4471 -27.7329 28.0129 H 1 R22 0.0479
50
+ 38 H12 54.4318 -27.9823 29.7917 H 1 R22 0.0479
51
+ 39 H13 55.1629 -26.4947 29.0996 H 1 R22 0.0479
52
+ 40 H14 52.9173 -28.0972 27.1188 H 1 R22 0.0435
53
+ 41 H15 52.9156 -26.5350 26.2322 H 1 R22 0.0435
54
+ 42 H16 52.3468 -29.6198 25.0945 H 1 R22 0.0569
55
+ 43 H17 50.6213 -29.8977 24.6795 H 1 R22 0.0569
56
+ 44 H18 50.2275 -33.2200 27.8062 H 1 R22 0.0854
57
+ 45 H19 51.0676 -31.6034 29.7122 H 1 R22 0.0296
58
+ 46 H20 51.7721 -29.2700 28.4887 H 1 R22 0.0219
59
+ @<TRIPOS>BOND
60
+ 1 1 2 ar
61
+ 2 1 6 ar
62
+ 3 7 1 1
63
+ 4 2 3 ar
64
+ 5 3 4 ar
65
+ 6 3 8 1
66
+ 7 5 4 ar
67
+ 8 6 5 ar
68
+ 9 5 9 1
69
+ 10 13 7 1
70
+ 11 11 10 am
71
+ 12 10 15 1
72
+ 13 12 11 1
73
+ 14 11 17 2
74
+ 15 12 13 2
75
+ 16 12 18 1
76
+ 17 13 14 1
77
+ 18 14 15 2
78
+ 19 14 19 1
79
+ 20 15 16 1
80
+ 21 19 20 1
81
+ 22 20 21 1
82
+ 23 21 22 1
83
+ 24 22 23 1
84
+ 25 22 26 2
85
+ 26 23 24 1
86
+ 27 24 25 2
87
+ 28 25 26 1
88
+ 29 2 27 1
89
+ 30 4 28 1
90
+ 31 6 29 1
91
+ 32 8 30 1
92
+ 33 8 31 1
93
+ 34 8 32 1
94
+ 35 9 33 1
95
+ 36 9 34 1
96
+ 37 9 35 1
97
+ 38 10 36 1
98
+ 39 16 37 1
99
+ 40 16 38 1
100
+ 41 16 39 1
101
+ 42 19 40 1
102
+ 43 19 41 1
103
+ 44 21 42 1
104
+ 45 21 43 1
105
+ 46 24 44 1
106
+ 47 25 45 1
107
+ 48 26 46 1
108
+ @<TRIPOS>SUBSTRUCTURE
109
+ 1 R22 1
110
+
2be2/2be2_ligand.sdf ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2be2_ligand
2
+ -I-interpret-
3
+
4
+ 46 48 0 0 0 0 0 0 0 0999 V2000
5
+ 50.0430 -24.8530 26.3340 C 0 0 0 0 0
6
+ 49.3600 -25.1490 25.1100 C 0 0 0 0 0
7
+ 49.4690 -24.2870 23.9850 C 0 0 0 0 0
8
+ 50.2670 -23.1040 24.0700 C 0 0 0 0 0
9
+ 50.9590 -22.7960 25.2790 C 0 0 0 0 0
10
+ 50.8530 -23.6580 26.3950 C 0 0 0 0 0
11
+ 49.8920 -25.7870 27.3890 O 0 0 0 0 0
12
+ 48.7290 -24.6270 22.7140 C 0 0 0 0 0
13
+ 51.7990 -21.5620 25.3650 C 0 0 0 0 0
14
+ 52.8340 -25.8690 30.3150 N 0 0 0 0 0
15
+ 51.6990 -25.1870 30.6560 C 0 0 0 0 0
16
+ 50.6190 -25.1700 29.6130 C 0 0 0 0 0
17
+ 50.8530 -25.8090 28.4020 C 0 0 0 0 0
18
+ 52.0430 -26.4910 28.1310 C 0 0 0 0 0
19
+ 53.0060 -26.5300 29.0760 C 0 0 0 0 0
20
+ 54.3560 -27.2340 28.9890 C 0 0 0 0 0
21
+ 51.6780 -24.6730 31.7770 O 0 0 0 0 0
22
+ 48.8480 -24.2680 30.0000 I 0 0 0 0 0
23
+ 52.3150 -27.2160 26.8530 C 0 0 0 0 0
24
+ 50.9560 -27.8230 25.7860 S 0 0 0 0 0
25
+ 51.3110 -29.5310 25.4540 C 0 0 0 0 0
26
+ 51.1490 -30.3590 26.6820 C 0 0 0 0 0
27
+ 50.6650 -31.5950 26.4330 O 0 0 0 0 0
28
+ 50.5870 -32.2040 27.6500 C 0 0 0 0 0
29
+ 51.0170 -31.3780 28.6480 C 0 0 0 0 0
30
+ 51.3830 -30.1690 28.0130 C 0 0 0 0 0
31
+ 48.7479 -26.0482 25.0404 H 0 0 0 0 0
32
+ 50.3468 -22.4374 23.2113 H 0 0 0 0 0
33
+ 51.3892 -23.4179 27.3131 H 0 0 0 0 0
34
+ 49.0683 -25.5950 22.3454 H 0 0 0 0 0
35
+ 47.6591 -24.6692 22.9182 H 0 0 0 0 0
36
+ 48.9271 -23.8614 21.9639 H 0 0 0 0 0
37
+ 52.5870 -21.6073 24.6133 H 0 0 0 0 0
38
+ 51.1751 -20.6862 25.1868 H 0 0 0 0 0
39
+ 52.2451 -21.4961 26.3574 H 0 0 0 0 0
40
+ 53.5978 -25.9030 30.9902 H 0 0 0 0 0
41
+ 54.1984 -28.3013 28.8338 H 0 0 0 0 0
42
+ 54.9249 -26.8242 28.1544 H 0 0 0 0 0
43
+ 54.9062 -27.0778 29.9169 H 0 0 0 0 0
44
+ 52.8195 -28.1273 27.1741 H 0 0 0 0 0
45
+ 52.8178 -26.4723 26.2348 H 0 0 0 0 0
46
+ 52.3422 -29.6133 25.1105 H 0 0 0 0 0
47
+ 50.6162 -29.8913 24.6953 H 0 0 0 0 0
48
+ 50.2271 -33.2209 27.8063 H 0 0 0 0 0
49
+ 51.0677 -31.6036 29.7132 H 0 0 0 0 0
50
+ 51.7724 -29.2692 28.4892 H 0 0 0 0 0
51
+ 1 2 4 0 0 0
52
+ 1 6 4 0 0 0
53
+ 7 1 1 0 0 0
54
+ 2 3 4 0 0 0
55
+ 3 4 4 0 0 0
56
+ 3 8 1 0 0 0
57
+ 5 4 4 0 0 0
58
+ 6 5 4 0 0 0
59
+ 5 9 1 0 0 0
60
+ 13 7 1 0 0 0
61
+ 11 10 1 0 0 0
62
+ 10 15 1 0 0 0
63
+ 12 11 1 0 0 0
64
+ 11 17 2 0 0 0
65
+ 12 13 2 0 0 0
66
+ 12 18 1 0 0 0
67
+ 13 14 1 0 0 0
68
+ 14 15 2 0 0 0
69
+ 14 19 1 0 0 0
70
+ 15 16 1 0 0 0
71
+ 19 20 1 0 0 0
72
+ 20 21 1 0 0 0
73
+ 21 22 1 0 0 0
74
+ 22 23 4 0 0 0
75
+ 22 26 4 0 0 0
76
+ 23 24 4 0 0 0
77
+ 24 25 4 0 0 0
78
+ 25 26 4 0 0 0
79
+ 2 27 1 0 0 0
80
+ 4 28 1 0 0 0
81
+ 6 29 1 0 0 0
82
+ 8 30 1 0 0 0
83
+ 8 31 1 0 0 0
84
+ 8 32 1 0 0 0
85
+ 9 33 1 0 0 0
86
+ 9 34 1 0 0 0
87
+ 9 35 1 0 0 0
88
+ 10 36 1 0 0 0
89
+ 16 37 1 0 0 0
90
+ 16 38 1 0 0 0
91
+ 16 39 1 0 0 0
92
+ 19 40 1 0 0 0
93
+ 19 41 1 0 0 0
94
+ 21 42 1 0 0 0
95
+ 21 43 1 0 0 0
96
+ 24 44 1 0 0 0
97
+ 25 45 1 0 0 0
98
+ 26 46 1 0 0 0
99
+ M END
100
+ $$$$
2be2/2be2_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2be2/2be2_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff