Hugging Face's logo

Datasets:
THU-ATOM
/
PDBbind

Dataset card Files
xet
 Community
linbc20 commited on
Commit
645a1b4
·
verified ·
1 Parent(s): 1c6bc42

Add batch 16

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 185l/185l_ligand.mol2 +49 -0
  2. 185l/185l_ligand.sdf +37 -0
  3. 185l/185l_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 185l/185l_protein_processed_fix.pdb +0 -0
  5. 1bl4/1bl4_ligand.mol2 +211 -0
  6. 1bl4/1bl4_ligand.sdf +203 -0
  7. 1bl4/1bl4_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1bl4/1bl4_protein_processed_fix.pdb +0 -0
  9. 1c4v/1c4v_ligand.mol2 +172 -0
  10. 1c4v/1c4v_ligand.sdf +160 -0
  11. 1c4v/1c4v_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1c4v/1c4v_protein_processed_fix.pdb +0 -0
  13. 1caq/1caq_ligand.mol2 +148 -0
  14. 1caq/1caq_ligand.sdf +138 -0
  15. 1caq/1caq_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1caq/1caq_protein_processed_fix.pdb +0 -0
  17. 1dy4/1dy4_protein_esmfold_aligned_tr_fix.pdb +0 -0
  18. 1dy4/1dy4_protein_processed_fix.pdb +0 -0
  19. 1ek1/1ek1_ligand.mol2 +85 -0
  20. 1ek1/1ek1_ligand.sdf +75 -0
  21. 1ek1/1ek1_protein_esmfold_aligned_tr_fix.pdb +0 -0
  22. 1ek1/1ek1_protein_processed_fix.pdb +0 -0
  23. 1f4x/1f4x_ligand.mol2 +102 -0
  24. 1f4x/1f4x_ligand.sdf +92 -0
  25. 1f4x/1f4x_protein_esmfold_aligned_tr_fix.pdb +0 -0
  26. 1f4x/1f4x_protein_processed_fix.pdb +0 -0
  27. 1g3b/1g3b_ligand.mol2 +76 -0
  28. 1g3b/1g3b_ligand.sdf +66 -0
  29. 1g3b/1g3b_protein_esmfold_aligned_tr_fix.pdb +0 -0
  30. 1g3b/1g3b_protein_processed_fix.pdb +0 -0
  31. 1gyy/1gyy_ligand.mol2 +54 -0
  32. 1gyy/1gyy_ligand.sdf +46 -0
  33. 1gyy/1gyy_protein_esmfold_aligned_tr_fix.pdb +1204 -0
  34. 1gyy/1gyy_protein_processed_fix.pdb +0 -0
  35. 1mau/1mau_ligand.mol2 +104 -0
  36. 1mau/1mau_ligand.sdf +102 -0
  37. 1mau/1mau_protein_esmfold_aligned_tr_fix.pdb +0 -0
  38. 1mau/1mau_protein_processed_fix.pdb +0 -0
  39. 1nvs/1nvs_ligand.mol2 +113 -0
  40. 1nvs/1nvs_ligand.sdf +103 -0
  41. 1nvs/1nvs_protein_esmfold_aligned_tr_fix.pdb +0 -0
  42. 1nvs/1nvs_protein_processed_fix.pdb +0 -0
  43. 1o4j/1o4j_ligand.mol2 +66 -0
  44. 1o4j/1o4j_ligand.sdf +60 -0
  45. 1o4j/1o4j_protein_esmfold_aligned_tr_fix.pdb +857 -0
  46. 1o4j/1o4j_protein_processed_fix.pdb +0 -0
  47. 1phw/1phw_ligand.mol2 +60 -0
  48. 1phw/1phw_ligand.sdf +54 -0
  49. 1phw/1phw_protein_esmfold_aligned_tr_fix.pdb +0 -0
  50. 1phw/1phw_protein_processed_fix.pdb +0 -0
185l/185l_ligand.mol2 ADDED
@@ -0,0 +1,49 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 185l_ligand
7
+ 16 17 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 28.5560 7.3580 3.1830 N.pl3 1 IND -0.2799
14
+ 2 C2 28.3670 6.5900 2.0680 C.2 1 IND 0.0213
15
+ 3 C3 27.4810 5.6010 2.3230 C.2 1 IND -0.0640
16
+ 4 C4 26.1410 5.1180 4.4680 C.ar 1 IND -0.0752
17
+ 5 C5 26.0020 5.5250 5.7650 C.ar 1 IND -0.0790
18
+ 6 C6 26.7180 6.5870 6.2770 C.ar 1 IND -0.0764
19
+ 7 C7 27.5970 7.2920 5.5050 C.ar 1 IND -0.0433
20
+ 8 C8 27.7470 6.8770 4.1890 C.ar 1 IND 0.0635
21
+ 9 C9 27.0540 5.7730 3.6750 C.ar 1 IND -0.0279
22
+ 10 H1 29.1960 8.1615 3.2583 H 1 IND 0.2268
23
+ 11 H2 28.8600 6.7518 1.1105 H 1 IND 0.0932
24
+ 12 H3 27.1562 4.8245 1.6320 H 1 IND 0.0285
25
+ 13 H4 25.5475 4.3007 4.0746 H 1 IND 0.0535
26
+ 14 H5 25.3088 4.9978 6.4104 H 1 IND 0.0515
27
+ 15 H6 26.5801 6.8682 7.3148 H 1 IND 0.0530
28
+ 16 H7 28.1510 8.1353 5.9012 H 1 IND 0.0544
29
+ @<TRIPOS>BOND
30
+ 1 2 1 1
31
+ 2 1 8 1
32
+ 3 3 2 2
33
+ 4 9 3 1
34
+ 5 4 5 ar
35
+ 6 4 9 ar
36
+ 7 5 6 ar
37
+ 8 6 7 ar
38
+ 9 7 8 ar
39
+ 10 8 9 ar
40
+ 11 1 10 1
41
+ 12 2 11 1
42
+ 13 3 12 1
43
+ 14 4 13 1
44
+ 15 5 14 1
45
+ 16 6 15 1
46
+ 17 7 16 1
47
+ @<TRIPOS>SUBSTRUCTURE
48
+ 1 IND 1
49
+
185l/185l_ligand.sdf ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 185l_ligand
2
+ -I-interpret-
3
+
4
+ 15 16 0 0 0 0 0 0 0 0999 V2000
5
+ 28.5560 7.3580 3.1830 N 0 0 0 0 0
6
+ 28.3670 6.5900 2.0680 C 0 0 0 0 0
7
+ 27.4810 5.6010 2.3230 C 0 0 0 0 0
8
+ 26.1410 5.1180 4.4680 C 0 0 0 0 0
9
+ 26.0020 5.5250 5.7650 C 0 0 0 0 0
10
+ 26.7180 6.5870 6.2770 C 0 0 0 0 0
11
+ 27.5970 7.2920 5.5050 C 0 0 0 0 0
12
+ 27.7470 6.8770 4.1890 C 0 0 0 0 0
13
+ 27.0540 5.7730 3.6750 C 0 0 0 0 0
14
+ 28.8604 6.7519 1.1096 H 0 0 0 0 0
15
+ 27.1559 4.8238 1.6314 H 0 0 0 0 0
16
+ 25.5442 4.2961 4.0724 H 0 0 0 0 0
17
+ 25.3049 4.9949 6.4140 H 0 0 0 0 0
18
+ 26.5793 6.8698 7.3205 H 0 0 0 0 0
19
+ 28.1541 8.1400 5.9034 H 0 0 0 0 0
20
+ 2 1 4 0 0 0
21
+ 1 8 4 0 0 0
22
+ 3 2 4 0 0 0
23
+ 9 3 4 0 0 0
24
+ 4 5 4 0 0 0
25
+ 4 9 4 0 0 0
26
+ 5 6 4 0 0 0
27
+ 6 7 4 0 0 0
28
+ 7 8 4 0 0 0
29
+ 8 9 4 0 0 0
30
+ 2 10 1 0 0 0
31
+ 3 11 1 0 0 0
32
+ 4 12 1 0 0 0
33
+ 5 13 1 0 0 0
34
+ 6 14 1 0 0 0
35
+ 7 15 1 0 0 0
36
+ M END
37
+ $$$$
185l/185l_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
185l/185l_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1bl4/1bl4_ligand.mol2 ADDED
@@ -0,0 +1,211 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1bl4_ligand
7
+ 96 99 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 6.5130 1.1850 -3.4200 C.2 1 AP1 0.2621
14
+ 2 C2 5.0160 1.5050 -3.4870 C.3 1 AP1 0.1451
15
+ 3 C3 4.0720 0.7010 -2.5580 C.3 1 AP1 -0.0108
16
+ 4 C4 4.0060 -0.7900 -3.0250 C.3 1 AP1 -0.0469
17
+ 5 C5 3.4390 -0.8850 -4.4630 C.3 1 AP1 -0.0321
18
+ 6 C6 4.3100 -0.0500 -5.4230 C.3 1 AP1 0.0369
19
+ 7 C8 4.4860 2.4000 -5.7520 C.2 1 AP1 0.1934
20
+ 8 C9 4.0740 2.1860 -7.2080 C.3 1 AP1 0.0723
21
+ 9 C10 5.2780 1.7120 -8.0250 C.ar 1 AP1 -0.0489
22
+ 10 C11 6.4360 2.5060 -8.1080 C.ar 1 AP1 -0.0481
23
+ 11 C12 7.5810 2.0460 -8.7940 C.ar 1 AP1 0.1052
24
+ 12 C13 7.5420 0.7970 -9.4140 C.ar 1 AP1 0.1397
25
+ 13 C14 6.3750 0.0000 -9.3550 C.ar 1 AP1 0.1052
26
+ 14 O15 6.3520 -1.2400 -9.9810 O.3 1 AP1 -0.3297
27
+ 15 C16 2.0590 3.7820 -7.1820 C.3 1 AP1 -0.0614
28
+ 16 O17 8.7460 2.8080 -8.8680 O.3 1 AP1 -0.3297
29
+ 17 C18 5.3220 -2.1900 -9.6560 C.3 1 AP1 0.0563
30
+ 18 C19 8.7060 0.6920 -11.4940 C.3 1 AP1 0.0527
31
+ 19 C20 8.8100 4.0970 -8.2310 C.3 1 AP1 0.0563
32
+ 20 C21 12.4770 1.2830 1.2960 C.3 1 AP1 0.0554
33
+ 21 C22 8.2750 -1.2250 -6.5440 C.ar 1 AP1 -0.0686
34
+ 22 C23 8.2480 -2.5460 -7.0220 C.ar 1 AP1 -0.0771
35
+ 23 C24 8.4320 -3.6130 -6.1390 C.ar 1 AP1 -0.0399
36
+ 24 C25 8.4890 -0.9420 -5.1890 C.ar 1 AP1 -0.0186
37
+ 25 C26 8.4950 0.4960 -4.6400 C.3 1 AP1 0.1207
38
+ 26 C27 9.3220 1.4810 -5.5120 C.3 1 AP1 -0.0041
39
+ 27 C28 10.8290 1.4840 -5.1660 C.3 1 AP1 -0.0222
40
+ 28 C29 11.1830 1.6610 -3.6810 C.ar 1 AP1 -0.0624
41
+ 29 C30 11.3100 2.9570 -3.1730 C.ar 1 AP1 -0.0398
42
+ 30 C31 11.6380 3.1750 -1.8220 C.ar 1 AP1 0.1132
43
+ 31 C32 11.8430 2.0830 -0.9640 C.ar 1 AP1 0.1122
44
+ 32 C33 11.7160 0.7820 -1.4670 C.ar 1 AP1 -0.0479
45
+ 33 C34 11.3890 0.5790 -2.8110 C.ar 1 AP1 -0.0801
46
+ 34 C35 8.6500 -3.3630 -4.7680 C.ar 1 AP1 0.0868
47
+ 35 O36 8.8190 -4.4130 -3.8280 O.3 1 AP1 -0.3057
48
+ 36 C37 9.9960 -5.2510 -3.7220 C.3 1 AP1 0.1224
49
+ 37 C38 10.4530 -5.6720 -5.1030 C.2 1 AP1 0.0653
50
+ 38 O39 11.5000 -5.1490 -5.5780 O.co2 1 AP1 -0.5662
51
+ 39 O40 9.7610 -6.5390 -5.7260 O.co2 1 AP1 -0.5662
52
+ 40 C41 8.6770 -2.0240 -4.3100 C.ar 1 AP1 -0.0293
53
+ 41 C42 11.1230 5.5950 -1.8920 C.3 1 AP1 0.0568
54
+ 42 N7 4.5320 1.3440 -4.9000 N.am 1 AP1 -0.2487
55
+ 43 O43 7.0840 0.8510 -4.5990 O.3 1 AP1 -0.2586
56
+ 44 O44 7.0900 1.2300 -2.3480 O.2 1 AP1 -0.3676
57
+ 45 O45 4.7630 3.5220 -5.3860 O.2 1 AP1 -0.3938
58
+ 46 C46 3.4470 3.4820 -7.8060 C.3 1 AP1 -0.0282
59
+ 47 C47 5.2510 0.4690 -8.6630 C.ar 1 AP1 -0.0481
60
+ 48 O48 8.6710 0.3420 -10.0960 O.3 1 AP1 -0.3340
61
+ 49 O49 11.7730 4.4680 -1.2870 O.3 1 AP1 -0.3266
62
+ 50 O50 12.1730 2.3510 0.3760 O.3 1 AP1 -0.3294
63
+ 51 H1 4.9109 2.5629 -3.2047 H 1 AP1 0.0819
64
+ 52 H2 3.0639 1.1394 -2.5951 H 1 AP1 0.0314
65
+ 53 H3 4.4525 0.7434 -1.5268 H 1 AP1 0.0314
66
+ 54 H4 3.3549 -1.3547 -2.3415 H 1 AP1 0.0268
67
+ 55 H5 5.0182 -1.2201 -3.0062 H 1 AP1 0.0268
68
+ 56 H6 2.4088 -0.4996 -4.4758 H 1 AP1 0.0285
69
+ 57 H7 3.4415 -1.9359 -4.7880 H 1 AP1 0.0285
70
+ 58 H8 3.8071 0.0111 -6.3994 H 1 AP1 0.0524
71
+ 59 H9 5.2847 -0.5456 -5.5429 H 1 AP1 0.0524
72
+ 60 H10 3.3090 1.3961 -7.2369 H 1 AP1 0.0672
73
+ 61 H11 6.4495 3.4834 -7.6394 H 1 AP1 0.0369
74
+ 62 H12 1.6481 4.7005 -7.6263 H 1 AP1 0.0233
75
+ 63 H13 2.1667 3.9167 -6.0956 H 1 AP1 0.0233
76
+ 64 H14 1.3779 2.9417 -7.3816 H 1 AP1 0.0233
77
+ 65 H15 5.4679 -3.1057 -10.2477 H 1 AP1 0.0572
78
+ 66 H16 4.3376 -1.7570 -9.8872 H 1 AP1 0.0572
79
+ 67 H17 5.3729 -2.4338 -8.5846 H 1 AP1 0.0572
80
+ 68 H18 9.6256 0.2947 -11.9485 H 1 AP1 0.0565
81
+ 69 H19 8.6889 1.7869 -11.5984 H 1 AP1 0.0565
82
+ 70 H20 7.8304 0.2614 -12.0018 H 1 AP1 0.0565
83
+ 71 H21 9.8024 4.5405 -8.3997 H 1 AP1 0.0572
84
+ 72 H22 8.6392 3.9810 -7.1506 H 1 AP1 0.0572
85
+ 73 H23 8.0375 4.7548 -8.6559 H 1 AP1 0.0572
86
+ 74 H24 12.7067 1.7055 2.2853 H 1 AP1 0.0570
87
+ 75 H25 13.3461 0.7181 0.9278 H 1 AP1 0.0570
88
+ 76 H26 11.6101 0.6107 1.3768 H 1 AP1 0.0570
89
+ 77 H27 8.1269 -0.4067 -7.2393 H 1 AP1 0.0465
90
+ 78 H28 8.0843 -2.7374 -8.0764 H 1 AP1 0.0572
91
+ 79 H29 8.4072 -4.6322 -6.5072 H 1 AP1 0.0486
92
+ 80 H30 8.9148 0.5044 -3.6233 H 1 AP1 0.0814
93
+ 81 H31 8.9270 2.4966 -5.3621 H 1 AP1 0.0336
94
+ 82 H32 9.2065 1.1947 -6.5678 H 1 AP1 0.0336
95
+ 83 H33 11.3000 2.3068 -5.7238 H 1 AP1 0.0406
96
+ 84 H34 11.2521 0.5252 -5.5000 H 1 AP1 0.0406
97
+ 85 H35 11.1537 3.8059 -3.8288 H 1 AP1 0.0450
98
+ 86 H36 11.8715 -0.0686 -0.8133 H 1 AP1 0.0493
99
+ 87 H37 11.2928 -0.4327 -3.1882 H 1 AP1 0.0436
100
+ 88 H38 9.7551 -6.1455 -3.1288 H 1 AP1 0.0785
101
+ 89 H39 10.8012 -4.6885 -3.2268 H 1 AP1 0.0785
102
+ 90 H40 8.8465 -1.8278 -3.2575 H 1 AP1 0.0479
103
+ 91 H41 11.3583 6.5046 -1.3199 H 1 AP1 0.0573
104
+ 92 H42 10.0349 5.4337 -1.8931 H 1 AP1 0.0573
105
+ 93 H43 11.4776 5.7108 -2.9268 H 1 AP1 0.0573
106
+ 94 H44 3.3305 3.3544 -8.8923 H 1 AP1 0.0309
107
+ 95 H45 4.1193 4.3294 -7.6064 H 1 AP1 0.0309
108
+ 96 H46 4.3532 -0.1370 -8.6221 H 1 AP1 0.0369
109
+ @<TRIPOS>BOND
110
+ 1 1 44 2
111
+ 2 1 43 1
112
+ 3 1 2 1
113
+ 4 2 42 1
114
+ 5 2 3 1
115
+ 6 3 4 1
116
+ 7 4 5 1
117
+ 8 5 6 1
118
+ 9 6 42 1
119
+ 10 42 7 am
120
+ 11 7 45 2
121
+ 12 7 8 1
122
+ 13 8 46 1
123
+ 14 8 9 1
124
+ 15 9 47 ar
125
+ 16 9 10 ar
126
+ 17 10 11 ar
127
+ 18 11 16 1
128
+ 19 11 12 ar
129
+ 20 12 48 1
130
+ 21 12 13 ar
131
+ 22 13 47 ar
132
+ 23 13 14 1
133
+ 24 14 17 1
134
+ 25 48 18 1
135
+ 26 16 19 1
136
+ 27 46 15 1
137
+ 28 43 25 1
138
+ 29 25 26 1
139
+ 30 25 24 1
140
+ 31 24 40 ar
141
+ 32 24 21 ar
142
+ 33 21 22 ar
143
+ 34 22 23 ar
144
+ 35 23 34 ar
145
+ 36 34 40 ar
146
+ 37 34 35 1
147
+ 38 35 36 1
148
+ 39 36 37 1
149
+ 40 37 39 ar
150
+ 41 37 38 ar
151
+ 42 26 27 1
152
+ 43 27 28 1
153
+ 44 28 33 ar
154
+ 45 28 29 ar
155
+ 46 29 30 ar
156
+ 47 30 49 1
157
+ 48 30 31 ar
158
+ 49 31 50 1
159
+ 50 31 32 ar
160
+ 51 32 33 ar
161
+ 52 50 20 1
162
+ 53 49 41 1
163
+ 54 2 51 1
164
+ 55 3 52 1
165
+ 56 3 53 1
166
+ 57 4 54 1
167
+ 58 4 55 1
168
+ 59 5 56 1
169
+ 60 5 57 1
170
+ 61 6 58 1
171
+ 62 6 59 1
172
+ 63 8 60 1
173
+ 64 10 61 1
174
+ 65 15 62 1
175
+ 66 15 63 1
176
+ 67 15 64 1
177
+ 68 17 65 1
178
+ 69 17 66 1
179
+ 70 17 67 1
180
+ 71 18 68 1
181
+ 72 18 69 1
182
+ 73 18 70 1
183
+ 74 19 71 1
184
+ 75 19 72 1
185
+ 76 19 73 1
186
+ 77 20 74 1
187
+ 78 20 75 1
188
+ 79 20 76 1
189
+ 80 21 77 1
190
+ 81 22 78 1
191
+ 82 23 79 1
192
+ 83 25 80 1
193
+ 84 26 81 1
194
+ 85 26 82 1
195
+ 86 27 83 1
196
+ 87 27 84 1
197
+ 88 29 85 1
198
+ 89 32 86 1
199
+ 90 33 87 1
200
+ 91 36 88 1
201
+ 92 36 89 1
202
+ 93 40 90 1
203
+ 94 41 91 1
204
+ 95 41 92 1
205
+ 96 41 93 1
206
+ 97 46 94 1
207
+ 98 46 95 1
208
+ 99 47 96 1
209
+ @<TRIPOS>SUBSTRUCTURE
210
+ 1 AP1 1
211
+
1bl4/1bl4_ligand.sdf ADDED
@@ -0,0 +1,203 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1bl4_ligand
2
+ -I-interpret-
3
+
4
+ 97100 0 0 0 0 0 0 0 0999 V2000
5
+ 6.5130 1.1850 -3.4200 C 0 0 0 0 0
6
+ 5.0160 1.5050 -3.4870 C 0 0 0 0 0
7
+ 4.0720 0.7010 -2.5580 C 0 0 0 0 0
8
+ 4.0060 -0.7900 -3.0250 C 0 0 0 0 0
9
+ 3.4390 -0.8850 -4.4630 C 0 0 0 0 0
10
+ 4.3100 -0.0500 -5.4230 C 0 0 0 0 0
11
+ 4.4860 2.4000 -5.7520 C 0 0 0 0 0
12
+ 4.0740 2.1860 -7.2080 C 0 0 0 0 0
13
+ 5.2780 1.7120 -8.0250 C 0 0 0 0 0
14
+ 6.4360 2.5060 -8.1080 C 0 0 0 0 0
15
+ 7.5810 2.0460 -8.7940 C 0 0 0 0 0
16
+ 7.5420 0.7970 -9.4140 C 0 0 0 0 0
17
+ 6.3750 0.0000 -9.3550 C 0 0 0 0 0
18
+ 6.3520 -1.2400 -9.9810 O 0 0 0 0 0
19
+ 2.0590 3.7820 -7.1820 C 0 0 0 0 0
20
+ 8.7460 2.8080 -8.8680 O 0 0 0 0 0
21
+ 5.3220 -2.1900 -9.6560 C 0 0 0 0 0
22
+ 8.7060 0.6920 -11.4940 C 0 0 0 0 0
23
+ 8.8100 4.0970 -8.2310 C 0 0 0 0 0
24
+ 12.4770 1.2830 1.2960 C 0 0 0 0 0
25
+ 8.2750 -1.2250 -6.5440 C 0 0 0 0 0
26
+ 8.2480 -2.5460 -7.0220 C 0 0 0 0 0
27
+ 8.4320 -3.6130 -6.1390 C 0 0 0 0 0
28
+ 8.4890 -0.9420 -5.1890 C 0 0 0 0 0
29
+ 8.4950 0.4960 -4.6400 C 0 0 0 0 0
30
+ 9.3220 1.4810 -5.5120 C 0 0 0 0 0
31
+ 10.8290 1.4840 -5.1660 C 0 0 0 0 0
32
+ 11.1830 1.6610 -3.6810 C 0 0 0 0 0
33
+ 11.3100 2.9570 -3.1730 C 0 0 0 0 0
34
+ 11.6380 3.1750 -1.8220 C 0 0 0 0 0
35
+ 11.8430 2.0830 -0.9640 C 0 0 0 0 0
36
+ 11.7160 0.7820 -1.4670 C 0 0 0 0 0
37
+ 11.3890 0.5790 -2.8110 C 0 0 0 0 0
38
+ 8.6500 -3.3630 -4.7680 C 0 0 0 0 0
39
+ 8.8190 -4.4130 -3.8280 O 0 0 0 0 0
40
+ 9.9960 -5.2510 -3.7220 C 0 0 0 0 0
41
+ 10.4530 -5.6720 -5.1030 C 0 0 0 0 0
42
+ 11.5000 -5.1490 -5.5780 O 0 0 0 0 0
43
+ 9.7610 -6.5390 -5.7260 O 0 0 0 0 0
44
+ 8.6770 -2.0240 -4.3100 C 0 0 0 0 0
45
+ 11.1230 5.5950 -1.8920 C 0 0 0 0 0
46
+ 4.5320 1.3440 -4.9000 N 0 0 0 0 0
47
+ 7.0840 0.8510 -4.5990 O 0 0 0 0 0
48
+ 7.0900 1.2300 -2.3480 O 0 0 0 0 0
49
+ 4.7630 3.5220 -5.3860 O 0 0 0 0 0
50
+ 3.4470 3.4820 -7.8060 C 0 0 0 0 0
51
+ 5.2510 0.4690 -8.6630 C 0 0 0 0 0
52
+ 8.6710 0.3420 -10.0960 O 0 0 0 0 0
53
+ 11.7730 4.4680 -1.2870 O 0 0 0 0 0
54
+ 12.1730 2.3510 0.3760 O 0 0 0 0 0
55
+ 4.9601 2.5305 -3.1219 H 0 0 0 0 0
56
+ 3.0728 1.1346 -2.5994 H 0 0 0 0 0
57
+ 4.4531 0.7410 -1.5376 H 0 0 0 0 0
58
+ 3.3529 -1.3433 -2.3501 H 0 0 0 0 0
59
+ 5.0122 -1.2091 -3.0132 H 0 0 0 0 0
60
+ 2.4191 -0.5007 -4.4747 H 0 0 0 0 0
61
+ 3.4441 -1.9264 -4.7847 H 0 0 0 0 0
62
+ 3.7958 0.0198 -6.3816 H 0 0 0 0 0
63
+ 5.2792 -0.5390 -5.5218 H 0 0 0 0 0
64
+ 3.3082 1.4115 -7.2493 H 0 0 0 0 0
65
+ 6.4496 3.4888 -7.6368 H 0 0 0 0 0
66
+ 1.3851 2.9486 -7.3804 H 0 0 0 0 0
67
+ 2.1671 3.9152 -6.1056 H 0 0 0 0 0
68
+ 1.6529 4.6923 -7.6230 H 0 0 0 0 0
69
+ 5.3735 -2.4307 -8.5942 H 0 0 0 0 0
70
+ 4.3472 -1.7598 -9.8855 H 0 0 0 0 0
71
+ 5.4676 -3.0969 -10.2429 H 0 0 0 0 0
72
+ 7.8379 0.2648 -11.9960 H 0 0 0 0 0
73
+ 8.6889 1.7771 -11.5961 H 0 0 0 0 0
74
+ 9.6176 0.2978 -11.9432 H 0 0 0 0 0
75
+ 8.0440 4.7477 -8.6528 H 0 0 0 0 0
76
+ 8.6405 3.9807 -7.1606 H 0 0 0 0 0
77
+ 9.7937 4.5354 -8.3989 H 0 0 0 0 0
78
+ 11.6173 0.6176 1.3751 H 0 0 0 0 0
79
+ 13.3382 0.7240 0.9300 H 0 0 0 0 0
80
+ 12.7044 1.7029 2.2758 H 0 0 0 0 0
81
+ 8.1261 -0.4022 -7.2432 H 0 0 0 0 0
82
+ 8.0834 -2.7384 -8.0822 H 0 0 0 0 0
83
+ 8.4071 -4.6379 -6.5093 H 0 0 0 0 0
84
+ 8.9784 0.5578 -3.6650 H 0 0 0 0 0
85
+ 8.9393 2.4851 -5.3289 H 0 0 0 0 0
86
+ 9.2224 1.1658 -6.5507 H 0 0 0 0 0
87
+ 11.2593 2.3400 -5.6859 H 0 0 0 0 0
88
+ 11.2100 0.5046 -5.4554 H 0 0 0 0 0
89
+ 11.1528 3.8106 -3.8324 H 0 0 0 0 0
90
+ 11.8723 -0.0733 -0.8097 H 0 0 0 0 0
91
+ 11.2922 -0.4383 -3.1903 H 0 0 0 0 0
92
+ 9.7548 -6.1382 -3.1365 H 0 0 0 0 0
93
+ 10.7938 -4.6913 -3.2338 H 0 0 0 0 0
94
+ 9.0130 -6.7997 -5.1836 H 0 0 0 0 0
95
+ 8.8474 -1.8267 -3.2516 H 0 0 0 0 0
96
+ 11.4751 5.7086 -2.9173 H 0 0 0 0 0
97
+ 10.0450 5.4339 -1.8925 H 0 0 0 0 0
98
+ 11.3568 6.4956 -1.3242 H 0 0 0 0 0
99
+ 3.3198 3.3406 -8.8793 H 0 0 0 0 0
100
+ 4.1112 4.3187 -7.5893 H 0 0 0 0 0
101
+ 4.3482 -0.1404 -8.6218 H 0 0 0 0 0
102
+ 1 44 2 0 0 0
103
+ 1 43 1 0 0 0
104
+ 1 2 1 0 0 0
105
+ 2 42 1 0 0 0
106
+ 2 3 1 0 0 0
107
+ 3 4 1 0 0 0
108
+ 4 5 1 0 0 0
109
+ 5 6 1 0 0 0
110
+ 6 42 1 0 0 0
111
+ 42 7 1 0 0 0
112
+ 7 45 2 0 0 0
113
+ 7 8 1 0 0 0
114
+ 8 46 1 0 0 0
115
+ 8 9 1 0 0 0
116
+ 9 47 4 0 0 0
117
+ 9 10 4 0 0 0
118
+ 10 11 4 0 0 0
119
+ 11 16 1 0 0 0
120
+ 11 12 4 0 0 0
121
+ 12 48 1 0 0 0
122
+ 12 13 4 0 0 0
123
+ 13 47 4 0 0 0
124
+ 13 14 1 0 0 0
125
+ 14 17 1 0 0 0
126
+ 48 18 1 0 0 0
127
+ 16 19 1 0 0 0
128
+ 46 15 1 0 0 0
129
+ 43 25 1 0 0 0
130
+ 25 26 1 0 0 0
131
+ 25 24 1 0 0 0
132
+ 24 40 4 0 0 0
133
+ 24 21 4 0 0 0
134
+ 21 22 4 0 0 0
135
+ 22 23 4 0 0 0
136
+ 23 34 4 0 0 0
137
+ 34 40 4 0 0 0
138
+ 34 35 1 0 0 0
139
+ 35 36 1 0 0 0
140
+ 36 37 1 0 0 0
141
+ 37 39 1 0 0 0
142
+ 37 38 2 0 0 0
143
+ 26 27 1 0 0 0
144
+ 27 28 1 0 0 0
145
+ 28 33 4 0 0 0
146
+ 28 29 4 0 0 0
147
+ 29 30 4 0 0 0
148
+ 30 49 1 0 0 0
149
+ 30 31 4 0 0 0
150
+ 31 50 1 0 0 0
151
+ 31 32 4 0 0 0
152
+ 32 33 4 0 0 0
153
+ 50 20 1 0 0 0
154
+ 49 41 1 0 0 0
155
+ 2 51 1 0 0 0
156
+ 3 52 1 0 0 0
157
+ 3 53 1 0 0 0
158
+ 4 54 1 0 0 0
159
+ 4 55 1 0 0 0
160
+ 5 56 1 0 0 0
161
+ 5 57 1 0 0 0
162
+ 6 58 1 0 0 0
163
+ 6 59 1 0 0 0
164
+ 8 60 1 0 0 0
165
+ 10 61 1 0 0 0
166
+ 15 62 1 0 0 0
167
+ 15 63 1 0 0 0
168
+ 15 64 1 0 0 0
169
+ 17 65 1 0 0 0
170
+ 17 66 1 0 0 0
171
+ 17 67 1 0 0 0
172
+ 18 68 1 0 0 0
173
+ 18 69 1 0 0 0
174
+ 18 70 1 0 0 0
175
+ 19 71 1 0 0 0
176
+ 19 72 1 0 0 0
177
+ 19 73 1 0 0 0
178
+ 20 74 1 0 0 0
179
+ 20 75 1 0 0 0
180
+ 20 76 1 0 0 0
181
+ 21 77 1 0 0 0
182
+ 22 78 1 0 0 0
183
+ 23 79 1 0 0 0
184
+ 25 80 1 0 0 0
185
+ 26 81 1 0 0 0
186
+ 26 82 1 0 0 0
187
+ 27 83 1 0 0 0
188
+ 27 84 1 0 0 0
189
+ 29 85 1 0 0 0
190
+ 32 86 1 0 0 0
191
+ 33 87 1 0 0 0
192
+ 36 88 1 0 0 0
193
+ 36 89 1 0 0 0
194
+ 39 90 1 0 0 0
195
+ 40 91 1 0 0 0
196
+ 41 92 1 0 0 0
197
+ 41 93 1 0 0 0
198
+ 41 94 1 0 0 0
199
+ 46 95 1 0 0 0
200
+ 46 96 1 0 0 0
201
+ 47 97 1 0 0 0
202
+ M END
203
+ $$$$
1bl4/1bl4_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1bl4/1bl4_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1c4v/1c4v_ligand.mol2 ADDED
@@ -0,0 +1,172 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1c4v_ligand
7
+ 76 80 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 H1 16.0315 -10.8647 20.5896 H 1 IH2 0.1852
14
+ 2 H2 14.0650 -12.3009 18.7417 H 1 IH2 0.0522
15
+ 3 H3 14.1131 -10.5336 19.0598 H 1 IH2 0.0522
16
+ 4 H4 9.5282 -12.9346 24.9393 H 1 IH2 0.3178
17
+ 5 H5 10.3718 -13.8705 23.6763 H 1 IH2 0.3178
18
+ 6 H6 11.1322 -9.8851 24.1621 H 1 IH2 0.3178
19
+ 7 H7 9.8458 -10.6714 25.1158 H 1 IH2 0.3178
20
+ 8 H8 12.2639 -12.0500 19.9947 H 1 IH2 0.0320
21
+ 9 H9 14.5078 -12.2975 22.1169 H 1 IH2 0.0269
22
+ 10 H10 14.0928 -13.6199 20.9742 H 1 IH2 0.0269
23
+ 11 H11 12.8586 -13.6870 23.1232 H 1 IH2 0.0265
24
+ 12 H12 11.8306 -13.5937 21.6532 H 1 IH2 0.0265
25
+ 13 H13 12.6437 -11.6989 23.6036 H 1 IH2 0.0318
26
+ 14 H14 12.7246 -9.9778 23.0548 H 1 IH2 0.0265
27
+ 15 H15 11.2004 -10.0262 22.1055 H 1 IH2 0.0265
28
+ 16 H16 12.3114 -9.6808 20.3935 H 1 IH2 0.0269
29
+ 17 N9 15.6250 -11.6940 20.2060 N.am 1 IH2 -0.2839
30
+ 18 C1 14.1860 -11.5310 19.5180 C.3 1 IH2 0.0338
31
+ 19 N10 10.2180 -12.9830 24.1760 N.pl3 1 IH2 -0.2760
32
+ 20 N11 10.6020 -10.7300 24.4190 N.pl3 1 IH2 -0.2760
33
+ 21 C8 10.8990 -11.9170 23.8410 C.cat 1 IH2 0.2075
34
+ 22 C2 13.1850 -11.6740 20.4640 C.3 1 IH2 -0.0208
35
+ 23 C7 13.7120 -12.7260 21.4900 C.3 1 IH2 -0.0484
36
+ 24 C6 12.5460 -13.0470 22.2850 C.3 1 IH2 -0.0472
37
+ 25 C5 11.8540 -11.8170 22.8470 C.3 1 IH2 0.0307
38
+ 26 C4 12.1720 -10.5150 22.2700 C.3 1 IH2 -0.0472
39
+ 27 C3 12.9000 -10.2960 21.0900 C.3 1 IH2 -0.0484
40
+ 28 C17 19.7730 -14.6910 20.1140 C.3 1 IH2 0.0855
41
+ 29 N18 19.0050 -14.8790 21.2240 N.am 1 IH2 -0.1334
42
+ 30 C20 18.7480 -16.0820 21.7820 C.2 1 IH2 0.3170
43
+ 31 O20 19.1860 -17.2120 21.6330 O.2 1 IH2 -0.3902
44
+ 32 N21 17.8360 -15.8460 22.6800 N.am 1 IH2 -0.1491
45
+ 33 C22 17.4990 -14.5170 22.6330 C.2 1 IH2 0.3187
46
+ 34 O22 16.7080 -14.0560 23.3090 O.2 1 IH2 -0.3902
47
+ 35 N19 18.2500 -13.9370 21.7670 N.am 1 IH2 -0.1190
48
+ 36 C13 17.8250 -12.8060 20.9100 C.3 1 IH2 0.1660
49
+ 37 C14 18.8360 -12.4240 20.0590 C.2 1 IH2 -0.0610
50
+ 38 C15 19.5620 -13.2920 19.4610 C.2 1 IH2 -0.0549
51
+ 39 C12 16.3400 -12.8150 20.3230 C.2 1 IH2 0.2079
52
+ 40 C16 20.5540 -12.7780 18.6040 C.3 1 IH2 -0.0377
53
+ 41 O12 15.7340 -14.0720 20.0910 O.2 1 IH2 -0.3929
54
+ 42 C23 17.3950 -16.8760 23.5280 C.3 1 IH2 0.0813
55
+ 43 C24 18.0830 -16.5670 24.9160 C.3 1 IH2 0.0499
56
+ 44 C28 22.1980 -14.6010 25.6620 C.ar 1 IH2 -0.0685
57
+ 45 C29 21.1550 -13.9530 26.0430 C.ar 1 IH2 -0.0682
58
+ 46 C30 19.8110 -14.5350 25.7810 C.ar 1 IH2 -0.0580
59
+ 47 C25 19.4720 -15.8040 25.1090 C.ar 1 IH2 -0.0266
60
+ 48 C26 20.5370 -16.4480 24.7200 C.ar 1 IH2 -0.0580
61
+ 49 C27 21.8850 -15.8620 24.9490 C.ar 1 IH2 -0.0682
62
+ 50 C34 17.7030 -19.2430 28.1470 C.ar 1 IH2 -0.0685
63
+ 51 C35 18.5600 -19.6230 26.9910 C.ar 1 IH2 -0.0682
64
+ 52 C36 18.5770 -18.7990 25.9180 C.ar 1 IH2 -0.0580
65
+ 53 C31 17.7950 -17.5990 25.9330 C.ar 1 IH2 -0.0266
66
+ 54 C32 16.9110 -17.2940 27.0850 C.ar 1 IH2 -0.0580
67
+ 55 C33 16.8870 -18.1090 28.2000 C.ar 1 IH2 -0.0682
68
+ 56 H17 13.8462 -9.7848 21.3211 H 1 IH2 0.0269
69
+ 57 H18 19.5180 -15.4652 19.3754 H 1 IH2 0.0694
70
+ 58 H19 20.8310 -14.7897 20.3983 H 1 IH2 0.0694
71
+ 59 H20 17.7742 -11.9693 21.6223 H 1 IH2 0.0894
72
+ 60 H21 19.0220 -11.3642 19.8911 H 1 IH2 0.0286
73
+ 61 H22 20.2436 -11.7891 18.2355 H 1 IH2 0.0378
74
+ 62 H23 20.6919 -13.4600 17.7521 H 1 IH2 0.0378
75
+ 63 H24 21.5013 -12.6832 19.1549 H 1 IH2 0.0378
76
+ 64 H25 17.7134 -17.8572 23.1461 H 1 IH2 0.0620
77
+ 65 H26 16.2994 -16.8580 23.6245 H 1 IH2 0.0620
78
+ 66 H27 17.4154 -15.7601 25.2524 H 1 IH2 0.0642
79
+ 67 H28 23.2098 -14.2578 25.8448 H 1 IH2 0.0561
80
+ 68 H29 21.2532 -12.9983 26.5469 H 1 IH2 0.0600
81
+ 69 H30 18.9688 -13.9487 26.1303 H 1 IH2 0.0561
82
+ 70 H31 20.4401 -17.4100 24.2299 H 1 IH2 0.0561
83
+ 71 H32 22.7279 -16.4162 24.5522 H 1 IH2 0.0600
84
+ 72 H33 17.7122 -19.8947 29.0132 H 1 IH2 0.0561
85
+ 73 H34 19.1517 -20.5311 27.0082 H 1 IH2 0.0600
86
+ 74 H35 19.1794 -19.0457 25.0513 H 1 IH2 0.0561
87
+ 75 H36 16.2739 -16.4177 27.0511 H 1 IH2 0.0561
88
+ 76 H37 16.2726 -17.8830 29.0640 H 1 IH2 0.0600
89
+ @<TRIPOS>BOND
90
+ 1 17 1 1
91
+ 2 18 2 1
92
+ 3 18 3 1
93
+ 4 19 4 1
94
+ 5 19 5 1
95
+ 6 20 6 1
96
+ 7 20 7 1
97
+ 8 22 8 1
98
+ 9 23 9 1
99
+ 10 23 10 1
100
+ 11 24 11 1
101
+ 12 24 12 1
102
+ 13 25 13 1
103
+ 14 26 14 1
104
+ 15 26 15 1
105
+ 16 27 16 1
106
+ 17 17 39 am
107
+ 18 18 17 1
108
+ 19 22 18 1
109
+ 20 22 27 1
110
+ 21 23 22 1
111
+ 22 24 23 1
112
+ 23 25 24 1
113
+ 24 25 26 1
114
+ 25 21 25 1
115
+ 26 21 20 ar
116
+ 27 21 19 ar
117
+ 28 27 26 1
118
+ 29 39 41 2
119
+ 30 39 36 1
120
+ 31 36 37 1
121
+ 32 36 35 1
122
+ 33 35 33 am
123
+ 34 35 29 1
124
+ 35 29 30 am
125
+ 36 29 28 1
126
+ 37 28 38 1
127
+ 38 38 40 1
128
+ 39 38 37 2
129
+ 40 30 32 am
130
+ 41 30 31 2
131
+ 42 32 42 1
132
+ 43 32 33 am
133
+ 44 33 34 2
134
+ 45 42 43 1
135
+ 46 43 53 1
136
+ 47 43 47 1
137
+ 48 47 48 ar
138
+ 49 47 46 ar
139
+ 50 46 45 ar
140
+ 51 45 44 ar
141
+ 52 44 49 ar
142
+ 53 49 48 ar
143
+ 54 53 54 ar
144
+ 55 53 52 ar
145
+ 56 52 51 ar
146
+ 57 51 50 ar
147
+ 58 50 55 ar
148
+ 59 55 54 ar
149
+ 60 27 56 1
150
+ 61 28 57 1
151
+ 62 28 58 1
152
+ 63 36 59 1
153
+ 64 37 60 1
154
+ 65 40 61 1
155
+ 66 40 62 1
156
+ 67 40 63 1
157
+ 68 42 64 1
158
+ 69 42 65 1
159
+ 70 43 66 1
160
+ 71 44 67 1
161
+ 72 45 68 1
162
+ 73 46 69 1
163
+ 74 48 70 1
164
+ 75 49 71 1
165
+ 76 50 72 1
166
+ 77 51 73 1
167
+ 78 52 74 1
168
+ 79 54 75 1
169
+ 80 55 76 1
170
+ @<TRIPOS>SUBSTRUCTURE
171
+ 1 IH2 1
172
+
1c4v/1c4v_ligand.sdf ADDED
@@ -0,0 +1,160 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1c4v_ligand
2
+ -I-interpret-
3
+
4
+ 75 79 0 0 0 0 0 0 0 0999 V2000
5
+ 15.6250 -11.6940 20.2060 N 0 0 0 0 0
6
+ 14.1860 -11.5310 19.5180 C 0 0 0 0 0
7
+ 10.2180 -12.9830 24.1760 N 0 0 0 0 0
8
+ 10.6020 -10.7300 24.4190 N 0 0 0 0 0
9
+ 10.8990 -11.9170 23.8410 C 0 0 0 0 0
10
+ 13.1850 -11.6740 20.4640 C 0 0 0 0 0
11
+ 13.7120 -12.7260 21.4900 C 0 0 0 0 0
12
+ 12.5460 -13.0470 22.2850 C 0 0 0 0 0
13
+ 11.8540 -11.8170 22.8470 C 0 0 0 0 0
14
+ 12.1720 -10.5150 22.2700 C 0 0 0 0 0
15
+ 12.9000 -10.2960 21.0900 C 0 0 0 0 0
16
+ 19.7730 -14.6910 20.1140 C 0 0 0 0 0
17
+ 19.0050 -14.8790 21.2240 N 0 0 0 0 0
18
+ 18.7480 -16.0820 21.7820 C 0 0 0 0 0
19
+ 19.1860 -17.2120 21.6330 O 0 0 0 0 0
20
+ 17.8360 -15.8460 22.6800 N 0 0 0 0 0
21
+ 17.4990 -14.5170 22.6330 C 0 0 0 0 0
22
+ 16.7080 -14.0560 23.3090 O 0 0 0 0 0
23
+ 18.2500 -13.9370 21.7670 N 0 0 0 0 0
24
+ 17.8250 -12.8060 20.9100 C 0 0 0 0 0
25
+ 18.8360 -12.4240 20.0590 C 0 0 0 0 0
26
+ 19.5620 -13.2920 19.4610 C 0 0 0 0 0
27
+ 16.3400 -12.8150 20.3230 C 0 0 0 0 0
28
+ 20.5540 -12.7780 18.6040 C 0 0 0 0 0
29
+ 15.7340 -14.0720 20.0910 O 0 0 0 0 0
30
+ 17.3950 -16.8760 23.5280 C 0 0 0 0 0
31
+ 18.0830 -16.5670 24.9160 C 0 0 0 0 0
32
+ 22.1980 -14.6010 25.6620 C 0 0 0 0 0
33
+ 21.1550 -13.9530 26.0430 C 0 0 0 0 0
34
+ 19.8110 -14.5350 25.7810 C 0 0 0 0 0
35
+ 19.4720 -15.8040 25.1090 C 0 0 0 0 0
36
+ 20.5370 -16.4480 24.7200 C 0 0 0 0 0
37
+ 21.8850 -15.8620 24.9490 C 0 0 0 0 0
38
+ 17.7030 -19.2430 28.1470 C 0 0 0 0 0
39
+ 18.5600 -19.6230 26.9910 C 0 0 0 0 0
40
+ 18.5770 -18.7990 25.9180 C 0 0 0 0 0
41
+ 17.7950 -17.5990 25.9330 C 0 0 0 0 0
42
+ 16.9110 -17.2940 27.0850 C 0 0 0 0 0
43
+ 16.8870 -18.1090 28.2000 C 0 0 0 0 0
44
+ 16.0396 -10.8482 20.5972 H 0 0 0 0 0
45
+ 14.0669 -12.2988 18.7535 H 0 0 0 0 0
46
+ 14.1148 -10.5398 19.0701 H 0 0 0 0 0
47
+ 10.3703 -13.8618 23.6812 H 0 0 0 0 0
48
+ 9.8531 -10.6720 25.1091 H 0 0 0 0 0
49
+ 11.1270 -9.8933 24.1646 H 0 0 0 0 0
50
+ 12.2384 -12.0245 20.0526 H 0 0 0 0 0
51
+ 14.5333 -12.3409 22.0945 H 0 0 0 0 0
52
+ 14.1369 -13.6038 21.0032 H 0 0 0 0 0
53
+ 12.8754 -13.6564 23.1266 H 0 0 0 0 0
54
+ 11.8350 -13.5619 21.6389 H 0 0 0 0 0
55
+ 12.2331 -12.0378 23.8448 H 0 0 0 0 0
56
+ 12.8314 -10.0876 23.0254 H 0 0 0 0 0
57
+ 11.1849 -10.1399 21.9999 H 0 0 0 0 0
58
+ 12.3315 -9.6725 20.3999 H 0 0 0 0 0
59
+ 13.8321 -9.7742 21.3068 H 0 0 0 0 0
60
+ 19.4900 -15.4467 19.3812 H 0 0 0 0 0
61
+ 20.8179 -14.7636 20.4157 H 0 0 0 0 0
62
+ 17.6697 -11.9756 21.5988 H 0 0 0 0 0
63
+ 19.0221 -11.3632 19.8910 H 0 0 0 0 0
64
+ 20.0834 -12.1832 17.8211 H 0 0 0 0 0
65
+ 21.2379 -12.1514 19.1765 H 0 0 0 0 0
66
+ 21.1059 -13.6028 18.1533 H 0 0 0 0 0
67
+ 17.6649 -17.8615 23.1485 H 0 0 0 0 0
68
+ 16.3082 -16.9027 23.6075 H 0 0 0 0 0
69
+ 17.5449 -15.6319 25.0717 H 0 0 0 0 0
70
+ 23.2154 -14.2559 25.8458 H 0 0 0 0 0
71
+ 21.2537 -12.9930 26.5497 H 0 0 0 0 0
72
+ 18.9642 -13.9454 26.1322 H 0 0 0 0 0
73
+ 20.4396 -17.4154 24.2272 H 0 0 0 0 0
74
+ 22.7326 -16.4193 24.5500 H 0 0 0 0 0
75
+ 17.7123 -19.8983 29.0180 H 0 0 0 0 0
76
+ 19.1550 -20.5361 27.0083 H 0 0 0 0 0
77
+ 19.1828 -19.0471 25.0465 H 0 0 0 0 0
78
+ 16.2703 -16.4128 27.0509 H 0 0 0 0 0
79
+ 16.2692 -17.8817 29.0687 H 0 0 0 0 0
80
+ 1 23 1 0 0 0
81
+ 2 1 1 0 0 0
82
+ 6 2 1 0 0 0
83
+ 6 11 1 0 0 0
84
+ 7 6 1 0 0 0
85
+ 8 7 1 0 0 0
86
+ 9 8 1 0 0 0
87
+ 9 10 1 0 0 0
88
+ 5 9 1 0 0 0
89
+ 5 4 1 0 0 0
90
+ 5 3 2 0 0 0
91
+ 11 10 1 0 0 0
92
+ 23 25 2 0 0 0
93
+ 23 20 1 0 0 0
94
+ 20 21 1 0 0 0
95
+ 20 19 1 0 0 0
96
+ 19 17 1 0 0 0
97
+ 19 13 1 0 0 0
98
+ 13 14 1 0 0 0
99
+ 13 12 1 0 0 0
100
+ 12 22 1 0 0 0
101
+ 22 24 1 0 0 0
102
+ 22 21 2 0 0 0
103
+ 14 16 1 0 0 0
104
+ 14 15 2 0 0 0
105
+ 16 26 1 0 0 0
106
+ 16 17 1 0 0 0
107
+ 17 18 2 0 0 0
108
+ 26 27 1 0 0 0
109
+ 27 37 1 0 0 0
110
+ 27 31 1 0 0 0
111
+ 31 32 4 0 0 0
112
+ 31 30 4 0 0 0
113
+ 30 29 4 0 0 0
114
+ 29 28 4 0 0 0
115
+ 28 33 4 0 0 0
116
+ 33 32 4 0 0 0
117
+ 37 38 4 0 0 0
118
+ 37 36 4 0 0 0
119
+ 36 35 4 0 0 0
120
+ 35 34 4 0 0 0
121
+ 34 39 4 0 0 0
122
+ 39 38 4 0 0 0
123
+ 1 40 1 0 0 0
124
+ 2 41 1 0 0 0
125
+ 2 42 1 0 0 0
126
+ 3 43 1 0 0 0
127
+ 4 44 1 0 0 0
128
+ 4 45 1 0 0 0
129
+ 6 46 1 0 0 0
130
+ 7 47 1 0 0 0
131
+ 7 48 1 0 0 0
132
+ 8 49 1 0 0 0
133
+ 8 50 1 0 0 0
134
+ 9 51 1 0 0 0
135
+ 10 52 1 0 0 0
136
+ 10 53 1 0 0 0
137
+ 11 54 1 0 0 0
138
+ 11 55 1 0 0 0
139
+ 12 56 1 0 0 0
140
+ 12 57 1 0 0 0
141
+ 20 58 1 0 0 0
142
+ 21 59 1 0 0 0
143
+ 24 60 1 0 0 0
144
+ 24 61 1 0 0 0
145
+ 24 62 1 0 0 0
146
+ 26 63 1 0 0 0
147
+ 26 64 1 0 0 0
148
+ 27 65 1 0 0 0
149
+ 28 66 1 0 0 0
150
+ 29 67 1 0 0 0
151
+ 30 68 1 0 0 0
152
+ 32 69 1 0 0 0
153
+ 33 70 1 0 0 0
154
+ 34 71 1 0 0 0
155
+ 35 72 1 0 0 0
156
+ 36 73 1 0 0 0
157
+ 38 74 1 0 0 0
158
+ 39 75 1 0 0 0
159
+ M END
160
+ $$$$
1c4v/1c4v_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1c4v/1c4v_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1caq/1caq_ligand.mol2 ADDED
@@ -0,0 +1,148 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1caq_ligand
7
+ 64 68 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 16.9890 9.0060 17.9520 N.pl3 1 DPS -0.3085
14
+ 2 C2 16.2400 8.6210 20.2690 C.ar 1 DPS -0.0425
15
+ 3 C3 15.7820 7.7660 21.2490 C.ar 1 DPS -0.0471
16
+ 4 C4 15.3750 6.4870 20.9090 C.ar 1 DPS 0.0948
17
+ 5 C5 15.3000 6.0830 19.5890 C.ar 1 DPS -0.0471
18
+ 6 N7 8.6120 2.9830 20.4130 N.pl3 1 DPS -0.2891
19
+ 7 C8 12.3680 4.9770 21.8300 C.3 1 DPS 0.0938
20
+ 8 C10 20.7400 12.9320 13.2940 C.ar 1 DPS -0.0687
21
+ 9 C11 18.1680 10.7810 15.9970 C.3 1 DPS -0.0038
22
+ 10 C12 21.2210 12.5320 14.5340 C.ar 1 DPS -0.0686
23
+ 11 O1 15.7780 5.7560 23.3430 O.2 1 DPS -0.1519
24
+ 12 O2 15.1780 4.0470 21.6730 O.2 1 DPS -0.1519
25
+ 13 C1 16.3100 8.1960 18.9350 C.ar 1 DPS 0.0403
26
+ 14 C6 15.7830 6.9410 18.6100 C.ar 1 DPS -0.0425
27
+ 15 S 15.0170 5.3500 22.1940 S.o2 1 DPS 0.0641
28
+ 16 C7 17.9670 9.3090 15.6520 C.3 1 DPS -0.0206
29
+ 17 C13 18.5830 10.9320 17.4580 C.3 1 DPS -0.0206
30
+ 18 C15 17.5660 10.2930 18.3870 C.3 1 DPS 0.0288
31
+ 19 C18 16.8540 8.7120 16.5100 C.3 1 DPS 0.0288
32
+ 20 C14 20.4150 11.8000 15.4050 C.ar 1 DPS -0.0601
33
+ 21 C16 19.1110 11.4660 15.0470 C.ar 1 DPS -0.0398
34
+ 22 C17 18.6440 11.8360 13.7820 C.ar 1 DPS -0.0601
35
+ 23 C19 19.4500 12.5710 12.9120 C.ar 1 DPS -0.0686
36
+ 24 N 13.4060 5.4880 22.7010 N.am 1 DPS -0.2316
37
+ 25 C20 11.2250 4.3780 22.6600 C.3 1 DPS -0.0048
38
+ 26 C9 11.8860 6.0480 20.8650 C.2 1 DPS 0.0576
39
+ 27 O3 11.8320 7.2990 21.3820 O.co2 1 DPS -0.5669
40
+ 28 O4 11.5670 5.7640 19.7590 O.co2 1 DPS -0.5669
41
+ 29 C21 6.5640 6.1450 20.6610 C.ar 1 DPS -0.0768
42
+ 30 C22 6.8650 4.8350 20.2560 C.ar 1 DPS -0.0443
43
+ 31 C23 8.0340 4.2350 20.6570 C.ar 1 DPS 0.0603
44
+ 32 C24 8.8960 4.9350 21.5390 C.ar 1 DPS -0.0214
45
+ 33 C25 8.5990 6.2190 21.9380 C.ar 1 DPS -0.0747
46
+ 34 C26 7.4230 6.8330 21.5150 C.ar 1 DPS -0.0792
47
+ 35 C27 9.7990 2.8810 21.0680 C.2 1 DPS 0.0166
48
+ 36 C28 10.0320 4.0640 21.7800 C.2 1 DPS -0.0428
49
+ 37 H1 16.5475 9.6268 20.5314 H 1 DPS 0.0515
50
+ 38 H2 15.7407 8.0938 22.2814 H 1 DPS 0.0602
51
+ 39 H3 14.8751 5.1213 19.3251 H 1 DPS 0.0602
52
+ 40 H4 8.1982 2.2468 19.8233 H 1 DPS 0.2216
53
+ 41 H5 12.8026 4.1647 21.2290 H 1 DPS 0.0694
54
+ 42 H6 21.3628 13.5198 12.6295 H 1 DPS 0.0559
55
+ 43 H7 17.1925 11.2769 15.8858 H 1 DPS 0.0462
56
+ 44 H8 22.2319 12.7912 14.8272 H 1 DPS 0.0599
57
+ 45 H9 15.7512 6.6320 17.5714 H 1 DPS 0.0515
58
+ 46 H10 18.9025 8.7613 15.8385 H 1 DPS 0.0309
59
+ 47 H11 17.6947 9.2188 14.5901 H 1 DPS 0.0309
60
+ 48 H12 19.5588 10.4462 17.6057 H 1 DPS 0.0309
61
+ 49 H13 18.6660 12.0022 17.6985 H 1 DPS 0.0309
62
+ 50 H14 18.0581 10.1271 19.3567 H 1 DPS 0.0515
63
+ 51 H15 16.7367 11.0045 18.5136 H 1 DPS 0.0515
64
+ 52 H16 15.8926 9.1176 16.1620 H 1 DPS 0.0515
65
+ 53 H17 16.8612 7.6202 16.3766 H 1 DPS 0.0515
66
+ 54 H18 20.8058 11.4888 16.3670 H 1 DPS 0.0557
67
+ 55 H19 17.6452 11.5488 13.4740 H 1 DPS 0.0557
68
+ 56 H20 19.0721 12.8612 11.9383 H 1 DPS 0.0599
69
+ 57 H21 13.1782 5.9109 23.5781 H 1 DPS 0.1697
70
+ 58 H22 10.9233 5.0999 23.4332 H 1 DPS 0.0386
71
+ 59 H23 11.5739 3.4515 23.1394 H 1 DPS 0.0386
72
+ 60 H24 5.6581 6.6238 20.3072 H 1 DPS 0.0530
73
+ 61 H25 6.1710 4.2937 19.6232 H 1 DPS 0.0541
74
+ 62 H26 9.2843 6.7547 22.5849 H 1 DPS 0.0540
75
+ 63 H27 7.1786 7.8356 21.8467 H 1 DPS 0.0510
76
+ 64 H28 10.4623 2.0176 21.0429 H 1 DPS 0.0795
77
+ @<TRIPOS>BOND
78
+ 1 26 28 ar
79
+ 2 7 26 1
80
+ 3 26 27 ar
81
+ 4 7 25 1
82
+ 5 25 36 1
83
+ 6 36 35 2
84
+ 7 36 32 1
85
+ 8 32 33 ar
86
+ 9 32 31 ar
87
+ 10 31 6 1
88
+ 11 31 30 ar
89
+ 12 30 29 ar
90
+ 13 34 29 ar
91
+ 14 33 34 ar
92
+ 15 35 6 1
93
+ 16 1 19 1
94
+ 17 1 18 1
95
+ 18 13 1 1
96
+ 19 14 13 ar
97
+ 20 2 13 ar
98
+ 21 3 2 ar
99
+ 22 4 3 ar
100
+ 23 15 4 1
101
+ 24 4 5 ar
102
+ 25 5 14 ar
103
+ 26 15 11 2
104
+ 27 15 12 2
105
+ 28 24 15 am
106
+ 29 18 17 1
107
+ 30 17 9 1
108
+ 31 16 9 1
109
+ 32 9 21 1
110
+ 33 21 22 ar
111
+ 34 21 20 ar
112
+ 35 20 10 ar
113
+ 36 10 8 ar
114
+ 37 23 8 ar
115
+ 38 22 23 ar
116
+ 39 19 16 1
117
+ 40 24 7 1
118
+ 41 2 37 1
119
+ 42 3 38 1
120
+ 43 5 39 1
121
+ 44 6 40 1
122
+ 45 7 41 1
123
+ 46 8 42 1
124
+ 47 9 43 1
125
+ 48 10 44 1
126
+ 49 14 45 1
127
+ 50 16 46 1
128
+ 51 16 47 1
129
+ 52 17 48 1
130
+ 53 17 49 1
131
+ 54 18 50 1
132
+ 55 18 51 1
133
+ 56 19 52 1
134
+ 57 19 53 1
135
+ 58 20 54 1
136
+ 59 22 55 1
137
+ 60 23 56 1
138
+ 61 24 57 1
139
+ 62 25 58 1
140
+ 63 25 59 1
141
+ 64 29 60 1
142
+ 65 30 61 1
143
+ 66 33 62 1
144
+ 67 34 63 1
145
+ 68 35 64 1
146
+ @<TRIPOS>SUBSTRUCTURE
147
+ 1 DPS 1
148
+
1caq/1caq_ligand.sdf ADDED
@@ -0,0 +1,138 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1caq_ligand
2
+ -I-interpret-
3
+
4
+ 64 68 0 0 0 0 0 0 0 0999 V2000
5
+ 16.9890 9.0060 17.9520 N 0 0 0 0 0
6
+ 16.2400 8.6210 20.2690 C 0 0 0 0 0
7
+ 15.7820 7.7660 21.2490 C 0 0 0 0 0
8
+ 15.3750 6.4870 20.9090 C 0 0 0 0 0
9
+ 15.3000 6.0830 19.5890 C 0 0 0 0 0
10
+ 8.6120 2.9830 20.4130 N 0 0 0 0 0
11
+ 12.3680 4.9770 21.8300 C 0 0 0 0 0
12
+ 20.7400 12.9320 13.2940 C 0 0 0 0 0
13
+ 18.1680 10.7810 15.9970 C 0 0 0 0 0
14
+ 21.2210 12.5320 14.5340 C 0 0 0 0 0
15
+ 15.7780 5.7560 23.3430 O 0 0 0 0 0
16
+ 15.1780 4.0470 21.6730 O 0 0 0 0 0
17
+ 16.3100 8.1960 18.9350 C 0 0 0 0 0
18
+ 15.7830 6.9410 18.6100 C 0 0 0 0 0
19
+ 15.0170 5.3500 22.1940 S 0 0 0 0 0
20
+ 17.9670 9.3090 15.6520 C 0 0 0 0 0
21
+ 18.5830 10.9320 17.4580 C 0 0 0 0 0
22
+ 17.5660 10.2930 18.3870 C 0 0 0 0 0
23
+ 16.8540 8.7120 16.5100 C 0 0 0 0 0
24
+ 20.4150 11.8000 15.4050 C 0 0 0 0 0
25
+ 19.1110 11.4660 15.0470 C 0 0 0 0 0
26
+ 18.6440 11.8360 13.7820 C 0 0 0 0 0
27
+ 19.4500 12.5710 12.9120 C 0 0 0 0 0
28
+ 13.4060 5.4880 22.7010 N 0 0 0 0 0
29
+ 11.2250 4.3780 22.6600 C 0 0 0 0 0
30
+ 11.8860 6.0480 20.8650 C 0 0 0 0 0
31
+ 11.8320 7.2990 21.3820 O 0 0 0 0 0
32
+ 11.5670 5.7640 19.7590 O 0 0 0 0 0
33
+ 6.5640 6.1450 20.6610 C 0 0 0 0 0
34
+ 6.8650 4.8350 20.2560 C 0 0 0 0 0
35
+ 8.0340 4.2350 20.6570 C 0 0 0 0 0
36
+ 8.8960 4.9350 21.5390 C 0 0 0 0 0
37
+ 8.5990 6.2190 21.9380 C 0 0 0 0 0
38
+ 7.4230 6.8330 21.5150 C 0 0 0 0 0
39
+ 9.7990 2.8810 21.0680 C 0 0 0 0 0
40
+ 10.0320 4.0640 21.7800 C 0 0 0 0 0
41
+ 16.5492 9.6324 20.5329 H 0 0 0 0 0
42
+ 15.7405 8.0956 22.2871 H 0 0 0 0 0
43
+ 14.8728 5.1160 19.3237 H 0 0 0 0 0
44
+ 12.7832 4.1750 21.2197 H 0 0 0 0 0
45
+ 21.3663 13.5231 12.6258 H 0 0 0 0 0
46
+ 17.2132 11.2920 15.8735 H 0 0 0 0 0
47
+ 22.2375 12.7926 14.8288 H 0 0 0 0 0
48
+ 15.7510 6.6303 17.5657 H 0 0 0 0 0
49
+ 18.8938 8.7683 15.8440 H 0 0 0 0 0
50
+ 17.6911 9.2239 14.6009 H 0 0 0 0 0
51
+ 19.5433 10.4362 17.5998 H 0 0 0 0 0
52
+ 18.6491 11.9944 17.6927 H 0 0 0 0 0
53
+ 18.0964 10.0858 19.3164 H 0 0 0 0 0
54
+ 16.7317 10.9919 18.4457 H 0 0 0 0 0
55
+ 15.9145 9.1518 16.1754 H 0 0 0 0 0
56
+ 16.8994 7.6292 16.3936 H 0 0 0 0 0
57
+ 20.8079 11.4871 16.3724 H 0 0 0 0 0
58
+ 17.6396 11.5472 13.4723 H 0 0 0 0 0
59
+ 19.0700 12.8629 11.9329 H 0 0 0 0 0
60
+ 13.1736 5.9194 23.5956 H 0 0 0 0 0
61
+ 10.9234 5.1009 23.4179 H 0 0 0 0 0
62
+ 11.5728 3.4554 23.1247 H 0 0 0 0 0
63
+ 12.1397 7.2819 22.2912 H 0 0 0 0 0
64
+ 5.6531 6.6265 20.3053 H 0 0 0 0 0
65
+ 6.1672 4.2907 19.6197 H 0 0 0 0 0
66
+ 9.2881 6.7576 22.5884 H 0 0 0 0 0
67
+ 7.1772 7.8412 21.8485 H 0 0 0 0 0
68
+ 10.4629 2.0169 21.0429 H 0 0 0 0 0
69
+ 26 28 2 0 0 0
70
+ 7 26 1 0 0 0
71
+ 26 27 1 0 0 0
72
+ 7 25 1 0 0 0
73
+ 25 36 1 0 0 0
74
+ 36 35 4 0 0 0
75
+ 36 32 4 0 0 0
76
+ 32 33 4 0 0 0
77
+ 32 31 4 0 0 0
78
+ 31 6 4 0 0 0
79
+ 31 30 4 0 0 0
80
+ 30 29 4 0 0 0
81
+ 34 29 4 0 0 0
82
+ 33 34 4 0 0 0
83
+ 35 6 4 0 0 0
84
+ 1 19 1 0 0 0
85
+ 1 18 1 0 0 0
86
+ 13 1 1 0 0 0
87
+ 14 13 4 0 0 0
88
+ 2 13 4 0 0 0
89
+ 3 2 4 0 0 0
90
+ 4 3 4 0 0 0
91
+ 15 4 1 0 0 0
92
+ 4 5 4 0 0 0
93
+ 5 14 4 0 0 0
94
+ 15 11 2 0 0 0
95
+ 15 12 2 0 0 0
96
+ 24 15 1 0 0 0
97
+ 18 17 1 0 0 0
98
+ 17 9 1 0 0 0
99
+ 16 9 1 0 0 0
100
+ 9 21 1 0 0 0
101
+ 21 22 4 0 0 0
102
+ 21 20 4 0 0 0
103
+ 20 10 4 0 0 0
104
+ 10 8 4 0 0 0
105
+ 23 8 4 0 0 0
106
+ 22 23 4 0 0 0
107
+ 19 16 1 0 0 0
108
+ 24 7 1 0 0 0
109
+ 2 37 1 0 0 0
110
+ 3 38 1 0 0 0
111
+ 5 39 1 0 0 0
112
+ 7 40 1 0 0 0
113
+ 8 41 1 0 0 0
114
+ 9 42 1 0 0 0
115
+ 10 43 1 0 0 0
116
+ 14 44 1 0 0 0
117
+ 16 45 1 0 0 0
118
+ 16 46 1 0 0 0
119
+ 17 47 1 0 0 0
120
+ 17 48 1 0 0 0
121
+ 18 49 1 0 0 0
122
+ 18 50 1 0 0 0
123
+ 19 51 1 0 0 0
124
+ 19 52 1 0 0 0
125
+ 20 53 1 0 0 0
126
+ 22 54 1 0 0 0
127
+ 23 55 1 0 0 0
128
+ 24 56 1 0 0 0
129
+ 25 57 1 0 0 0
130
+ 25 58 1 0 0 0
131
+ 27 59 1 0 0 0
132
+ 29 60 1 0 0 0
133
+ 30 61 1 0 0 0
134
+ 33 62 1 0 0 0
135
+ 34 63 1 0 0 0
136
+ 35 64 1 0 0 0
137
+ M END
138
+ $$$$
1caq/1caq_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1caq/1caq_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1dy4/1dy4_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1dy4/1dy4_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ek1/1ek1_ligand.mol2 ADDED
@@ -0,0 +1,85 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1ek1_ligand
7
+ 34 35 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 -41.1220 -112.5040 -27.0300 C.3 1 CIU -0.0510
14
+ 2 C2 -41.9080 -112.5300 -28.3670 C.3 1 CIU -0.0301
15
+ 3 C3 -42.3200 -114.0150 -28.7860 C.3 1 CIU 0.0430
16
+ 4 C4 -41.0400 -114.9820 -28.8970 C.3 1 CIU -0.0301
17
+ 5 C5 -40.2090 -115.0200 -27.5390 C.3 1 CIU -0.0510
18
+ 6 C6 -39.8890 -113.5370 -26.9840 C.3 1 CIU -0.0529
19
+ 7 N1 -43.0510 -113.9290 -30.0920 N.am 1 CIU -0.2647
20
+ 8 C7 -44.2300 -114.3770 -30.4060 C.2 1 CIU 0.2882
21
+ 9 O2 -44.9460 -114.6160 -29.4520 O.2 1 CIU -0.3901
22
+ 10 N2 -44.5890 -114.5410 -31.6730 N.am 1 CIU -0.2180
23
+ 11 C8 -45.7510 -115.0180 -32.3580 C.ar 1 CIU 0.0692
24
+ 12 I4 -49.9230 -116.6940 -34.8360 I 1 CIU -0.0626
25
+ 13 C9 -46.8790 -115.4950 -31.6590 C.ar 1 CIU -0.0387
26
+ 14 C10 -48.0160 -115.9610 -32.3430 C.ar 1 CIU -0.0649
27
+ 15 C11 -48.0590 -115.9600 -33.7790 C.ar 1 CIU -0.0066
28
+ 16 C12 -46.8840 -115.4630 -34.5060 C.ar 1 CIU -0.0649
29
+ 17 C13 -45.7500 -115.0010 -33.7950 C.ar 1 CIU -0.0387
30
+ 18 H1 -41.8159 -112.7551 -26.2143 H 1 CIU 0.0266
31
+ 19 H2 -40.7294 -111.4878 -26.8777 H 1 CIU 0.0266
32
+ 20 H3 -41.2776 -112.0990 -29.1587 H 1 CIU 0.0287
33
+ 21 H4 -42.8204 -111.9259 -28.2551 H 1 CIU 0.0287
34
+ 22 H5 -42.9964 -114.4267 -28.0224 H 1 CIU 0.0553
35
+ 23 H6 -40.3872 -114.6177 -29.7039 H 1 CIU 0.0287
36
+ 24 H7 -41.3823 -116.0002 -29.1337 H 1 CIU 0.0287
37
+ 25 H8 -39.2590 -115.5447 -27.7184 H 1 CIU 0.0266
38
+ 26 H9 -40.7914 -115.5648 -26.7813 H 1 CIU 0.0266
39
+ 27 H10 -39.5618 -113.6291 -25.9379 H 1 CIU 0.0265
40
+ 28 H11 -39.0714 -113.1172 -27.5884 H 1 CIU 0.0265
41
+ 29 H12 -42.5614 -113.4597 -30.8269 H 1 CIU 0.1856
42
+ 30 H13 -43.8677 -114.2616 -32.3068 H 1 CIU 0.2265
43
+ 31 H14 -46.8695 -115.5026 -30.5751 H 1 CIU 0.0507
44
+ 32 H15 -48.8686 -116.3246 -31.7810 H 1 CIU 0.0604
45
+ 33 H16 -46.8847 -115.4498 -35.5899 H 1 CIU 0.0604
46
+ 34 H17 -44.8831 -114.6353 -34.3334 H 1 CIU 0.0507
47
+ @<TRIPOS>BOND
48
+ 1 2 1 1
49
+ 2 1 6 1
50
+ 3 3 2 1
51
+ 4 3 4 1
52
+ 5 7 3 1
53
+ 6 4 5 1
54
+ 7 5 6 1
55
+ 8 8 7 am
56
+ 9 8 9 2
57
+ 10 10 8 am
58
+ 11 11 10 1
59
+ 12 13 11 ar
60
+ 13 11 17 ar
61
+ 14 15 12 1
62
+ 15 14 13 ar
63
+ 16 14 15 ar
64
+ 17 15 16 ar
65
+ 18 16 17 ar
66
+ 19 1 18 1
67
+ 20 1 19 1
68
+ 21 2 20 1
69
+ 22 2 21 1
70
+ 23 3 22 1
71
+ 24 4 23 1
72
+ 25 4 24 1
73
+ 26 5 25 1
74
+ 27 5 26 1
75
+ 28 6 27 1
76
+ 29 6 28 1
77
+ 30 7 29 1
78
+ 31 10 30 1
79
+ 32 13 31 1
80
+ 33 14 32 1
81
+ 34 16 33 1
82
+ 35 17 34 1
83
+ @<TRIPOS>SUBSTRUCTURE
84
+ 1 CIU 1
85
+
1ek1/1ek1_ligand.sdf ADDED
@@ -0,0 +1,75 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1ek1_ligand
2
+ -I-interpret-
3
+
4
+ 34 35 0 0 0 0 0 0 0 0999 V2000
5
+ -41.1220 -112.5040 -27.0300 C 0 0 0 0 0
6
+ -41.9080 -112.5300 -28.3670 C 0 0 0 0 0
7
+ -42.3200 -114.0150 -28.7860 C 0 0 0 0 0
8
+ -41.0400 -114.9820 -28.8970 C 0 0 0 0 0
9
+ -40.2090 -115.0200 -27.5390 C 0 0 0 0 0
10
+ -39.8890 -113.5370 -26.9840 C 0 0 0 0 0
11
+ -43.0510 -113.9290 -30.0920 N 0 0 0 0 0
12
+ -44.2300 -114.3770 -30.4060 C 0 0 0 0 0
13
+ -44.9460 -114.6160 -29.4520 O 0 0 0 0 0
14
+ -44.5890 -114.5410 -31.6730 N 0 0 0 0 0
15
+ -45.7510 -115.0180 -32.3580 C 0 0 0 0 0
16
+ -49.9230 -116.6940 -34.8360 I 0 0 0 0 0
17
+ -46.8790 -115.4950 -31.6590 C 0 0 0 0 0
18
+ -48.0160 -115.9610 -32.3430 C 0 0 0 0 0
19
+ -48.0590 -115.9600 -33.7790 C 0 0 0 0 0
20
+ -46.8840 -115.4630 -34.5060 C 0 0 0 0 0
21
+ -45.7500 -115.0010 -33.7950 C 0 0 0 0 0
22
+ -41.8155 -112.7889 -26.2388 H 0 0 0 0 0
23
+ -40.7114 -111.5011 -26.9129 H 0 0 0 0 0
24
+ -41.2681 -112.1194 -29.1480 H 0 0 0 0 0
25
+ -42.8191 -111.9454 -28.2396 H 0 0 0 0 0
26
+ -42.9604 -114.4513 -28.0195 H 0 0 0 0 0
27
+ -40.3907 -114.6022 -29.6858 H 0 0 0 0 0
28
+ -41.3904 -115.9913 -29.1129 H 0 0 0 0 0
29
+ -39.2618 -115.5232 -27.7329 H 0 0 0 0 0
30
+ -40.8034 -115.5434 -26.7901 H 0 0 0 0 0
31
+ -39.6149 -113.6490 -25.9350 H 0 0 0 0 0
32
+ -39.1120 -113.1241 -27.6274 H 0 0 0 0 0
33
+ -42.5516 -113.4503 -30.8416 H 0 0 0 0 0
34
+ -43.8533 -114.2560 -32.3195 H 0 0 0 0 0
35
+ -46.8695 -115.5027 -30.5691 H 0 0 0 0 0
36
+ -48.8733 -116.3267 -31.7779 H 0 0 0 0 0
37
+ -46.8847 -115.4497 -35.5959 H 0 0 0 0 0
38
+ -44.8783 -114.6333 -34.3363 H 0 0 0 0 0
39
+ 2 1 1 0 0 0
40
+ 1 6 1 0 0 0
41
+ 3 2 1 0 0 0
42
+ 3 4 1 0 0 0
43
+ 7 3 1 0 0 0
44
+ 4 5 1 0 0 0
45
+ 5 6 1 0 0 0
46
+ 8 7 1 0 0 0
47
+ 8 9 2 0 0 0
48
+ 10 8 1 0 0 0
49
+ 11 10 1 0 0 0
50
+ 13 11 4 0 0 0
51
+ 11 17 4 0 0 0
52
+ 15 12 1 0 0 0
53
+ 14 13 4 0 0 0
54
+ 14 15 4 0 0 0
55
+ 15 16 4 0 0 0
56
+ 16 17 4 0 0 0
57
+ 1 18 1 0 0 0
58
+ 1 19 1 0 0 0
59
+ 2 20 1 0 0 0
60
+ 2 21 1 0 0 0
61
+ 3 22 1 0 0 0
62
+ 4 23 1 0 0 0
63
+ 4 24 1 0 0 0
64
+ 5 25 1 0 0 0
65
+ 5 26 1 0 0 0
66
+ 6 27 1 0 0 0
67
+ 6 28 1 0 0 0
68
+ 7 29 1 0 0 0
69
+ 10 30 1 0 0 0
70
+ 13 31 1 0 0 0
71
+ 14 32 1 0 0 0
72
+ 16 33 1 0 0 0
73
+ 17 34 1 0 0 0
74
+ M END
75
+ $$$$
1ek1/1ek1_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ek1/1ek1_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1f4x/1f4x_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
+ 1f4x_ligand
7
+ 43 43 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 -7.8070 -21.7350 18.3110 C.3 1 MGS 0.1877
14
+ 2 O1 -8.3470 -21.8120 19.6040 O.3 1 MGS -0.3519
15
+ 3 C7 -8.2540 -23.1530 20.1440 C.3 1 MGS 0.0395
16
+ 4 C2 -8.2330 -20.4470 17.6300 C.3 1 MGS 0.1369
17
+ 5 O2 -7.5690 -20.2700 16.3690 O.3 1 MGS -0.3721
18
+ 6 C8 -6.1850 -19.9980 16.6490 C.3 1 MGS 0.0371
19
+ 7 C3 -9.7530 -20.4310 17.3620 C.3 1 MGS 0.1112
20
+ 8 O3 -10.0820 -19.3010 16.5180 O.3 1 MGS -0.3867
21
+ 9 C4 -10.1110 -21.7190 16.6250 C.3 1 MGS 0.0964
22
+ 10 N4 -11.5860 -21.9050 16.4020 N.am 1 MGS -0.2767
23
+ 11 C9 -11.8900 -21.6680 15.1410 C.2 1 MGS 0.2054
24
+ 12 O9 -10.9450 -21.3860 14.4220 O.2 1 MGS -0.3942
25
+ 13 C5 -9.5410 -22.9810 17.2830 C.3 1 MGS 0.0843
26
+ 14 O5 -8.0930 -22.8950 17.5250 O.3 1 MGS -0.3434
27
+ 15 C6 -9.8510 -24.2360 16.4340 C.3 1 MGS -0.0363
28
+ 16 C12 -15.1280 -23.0140 13.6980 C.3 1 MGS 0.0487
29
+ 17 O12 -16.0240 -22.9060 14.8070 O.3 1 MGS -0.3948
30
+ 18 C11 -13.8460 -23.0380 14.4390 C.3 1 MGS 0.0138
31
+ 19 C10 -13.1310 -21.6910 14.2410 C.3 1 MGS 0.1456
32
+ 20 O10 -13.8570 -20.4940 14.2140 O.3 1 MGS -0.3713
33
+ 21 H1 -6.7134 -21.6930 18.4218 H 1 MGS 0.0937
34
+ 22 H2 -8.6864 -23.1718 21.1553 H 1 MGS 0.0525
35
+ 23 H3 -7.1979 -23.4569 20.1911 H 1 MGS 0.0525
36
+ 24 H4 -8.8071 -23.8485 19.4957 H 1 MGS 0.0525
37
+ 25 H5 -7.9758 -19.6063 18.2911 H 1 MGS 0.0673
38
+ 26 H6 -5.6408 -19.8559 15.7037 H 1 MGS 0.0524
39
+ 27 H7 -5.7489 -20.8447 17.1994 H 1 MGS 0.0524
40
+ 28 H8 -6.1066 -19.0853 17.2580 H 1 MGS 0.0524
41
+ 29 H9 -10.3062 -20.3664 18.3106 H 1 MGS 0.0645
42
+ 30 H10 -9.5873 -19.3569 15.7089 H 1 MGS 0.2100
43
+ 31 H11 -9.6462 -21.6383 15.6313 H 1 MGS 0.0608
44
+ 32 H12 -12.2422 -22.1703 17.1084 H 1 MGS 0.1857
45
+ 33 H13 -10.0369 -23.0972 18.2580 H 1 MGS 0.0618
46
+ 34 H14 -9.4319 -25.1252 16.9276 H 1 MGS 0.0255
47
+ 35 H15 -9.4012 -24.1242 15.4364 H 1 MGS 0.0255
48
+ 36 H16 -10.9404 -24.3513 16.3342 H 1 MGS 0.0255
49
+ 37 H17 -15.2906 -23.9386 13.1247 H 1 MGS 0.0559
50
+ 38 H18 -15.1991 -22.1474 13.0242 H 1 MGS 0.0559
51
+ 39 H19 -16.9185 -22.8781 14.4884 H 1 MGS 0.2094
52
+ 40 H20 -14.0413 -23.1986 15.5095 H 1 MGS 0.0337
53
+ 41 H21 -13.2131 -23.8519 14.0556 H 1 MGS 0.0337
54
+ 42 H22 -12.7363 -21.7535 13.2162 H 1 MGS 0.0838
55
+ 43 H23 -13.2994 -19.7938 13.8957 H 1 MGS 0.2133
56
+ @<TRIPOS>BOND
57
+ 1 1 14 1
58
+ 2 1 4 1
59
+ 3 1 2 1
60
+ 4 2 3 1
61
+ 5 4 7 1
62
+ 6 4 5 1
63
+ 7 5 6 1
64
+ 8 7 9 1
65
+ 9 7 8 1
66
+ 10 9 13 1
67
+ 11 9 10 1
68
+ 12 10 11 am
69
+ 13 11 19 1
70
+ 14 11 12 2
71
+ 15 19 20 1
72
+ 16 19 18 1
73
+ 17 18 16 1
74
+ 18 16 17 1
75
+ 19 13 15 1
76
+ 20 13 14 1
77
+ 21 1 21 1
78
+ 22 3 22 1
79
+ 23 3 23 1
80
+ 24 3 24 1
81
+ 25 4 25 1
82
+ 26 6 26 1
83
+ 27 6 27 1
84
+ 28 6 28 1
85
+ 29 7 29 1
86
+ 30 8 30 1
87
+ 31 9 31 1
88
+ 32 10 32 1
89
+ 33 13 33 1
90
+ 34 15 34 1
91
+ 35 15 35 1
92
+ 36 15 36 1
93
+ 37 16 37 1
94
+ 38 16 38 1
95
+ 39 17 39 1
96
+ 40 18 40 1
97
+ 41 18 41 1
98
+ 42 19 42 1
99
+ 43 20 43 1
100
+ @<TRIPOS>SUBSTRUCTURE
101
+ 1 MGS 1
102
+
1f4x/1f4x_ligand.sdf ADDED
@@ -0,0 +1,92 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1f4x_ligand
2
+ -I-interpret-
3
+
4
+ 43 43 0 0 0 0 0 0 0 0999 V2000
5
+ -7.8070 -21.7350 18.3110 C 0 0 0 0 0
6
+ -8.3470 -21.8120 19.6040 O 0 0 0 0 0
7
+ -8.2540 -23.1530 20.1440 C 0 0 0 0 0
8
+ -8.2330 -20.4470 17.6300 C 0 0 0 0 0
9
+ -7.5690 -20.2700 16.3690 O 0 0 0 0 0
10
+ -6.1850 -19.9980 16.6490 C 0 0 0 0 0
11
+ -9.7530 -20.4310 17.3620 C 0 0 0 0 0
12
+ -10.0820 -19.3010 16.5180 O 0 0 0 0 0
13
+ -10.1110 -21.7190 16.6250 C 0 0 0 0 0
14
+ -11.5860 -21.9050 16.4020 N 0 0 0 0 0
15
+ -11.8900 -21.6680 15.1410 C 0 0 0 0 0
16
+ -10.9450 -21.3860 14.4220 O 0 0 0 0 0
17
+ -9.5410 -22.9810 17.2830 C 0 0 0 0 0
18
+ -8.0930 -22.8950 17.5250 O 0 0 0 0 0
19
+ -9.8510 -24.2360 16.4340 C 0 0 0 0 0
20
+ -15.1280 -23.0140 13.6980 C 0 0 0 0 0
21
+ -16.0240 -22.9060 14.8070 O 0 0 0 0 0
22
+ -13.8460 -23.0380 14.4390 C 0 0 0 0 0
23
+ -13.1310 -21.6910 14.2410 C 0 0 0 0 0
24
+ -13.8570 -20.4940 14.2140 O 0 0 0 0 0
25
+ -6.7215 -21.7131 18.4074 H 0 0 0 0 0
26
+ -8.8024 -23.8412 19.5008 H 0 0 0 0 0
27
+ -7.2071 -23.4529 20.1901 H 0 0 0 0 0
28
+ -8.6828 -23.1704 21.1460 H 0 0 0 0 0
29
+ -7.9602 -19.6404 18.3105 H 0 0 0 0 0
30
+ -6.1087 -19.0935 17.2525 H 0 0 0 0 0
31
+ -5.7541 -20.8377 17.1944 H 0 0 0 0 0
32
+ -5.6468 -19.8574 15.7116 H 0 0 0 0 0
33
+ -10.3030 -20.3533 18.2999 H 0 0 0 0 0
34
+ -9.8596 -18.4864 16.9747 H 0 0 0 0 0
35
+ -9.6342 -21.5878 15.6536 H 0 0 0 0 0
36
+ -12.2554 -22.1756 17.1225 H 0 0 0 0 0
37
+ -10.0324 -23.0646 18.2524 H 0 0 0 0 0
38
+ -10.9307 -24.3491 16.3358 H 0 0 0 0 0
39
+ -9.4048 -24.1239 15.4459 H 0 0 0 0 0
40
+ -9.4353 -25.1164 16.9241 H 0 0 0 0 0
41
+ -15.3005 -23.8725 13.0489 H 0 0 0 0 0
42
+ -15.2160 -22.2202 12.9563 H 0 0 0 0 0
43
+ -16.9280 -22.8778 14.4850 H 0 0 0 0 0
44
+ -14.0365 -23.2017 15.4997 H 0 0 0 0 0
45
+ -13.2188 -23.8468 14.0641 H 0 0 0 0 0
46
+ -12.8668 -21.6818 13.1835 H 0 0 0 0 0
47
+ -14.6131 -20.5927 13.6307 H 0 0 0 0 0
48
+ 1 14 1 0 0 0
49
+ 1 4 1 0 0 0
50
+ 1 2 1 0 0 0
51
+ 2 3 1 0 0 0
52
+ 4 7 1 0 0 0
53
+ 4 5 1 0 0 0
54
+ 5 6 1 0 0 0
55
+ 7 9 1 0 0 0
56
+ 7 8 1 0 0 0
57
+ 9 13 1 0 0 0
58
+ 9 10 1 0 0 0
59
+ 10 11 1 0 0 0
60
+ 11 19 1 0 0 0
61
+ 11 12 2 0 0 0
62
+ 19 20 1 0 0 0
63
+ 19 18 1 0 0 0
64
+ 18 16 1 0 0 0
65
+ 16 17 1 0 0 0
66
+ 13 15 1 0 0 0
67
+ 13 14 1 0 0 0
68
+ 1 21 1 0 0 0
69
+ 3 22 1 0 0 0
70
+ 3 23 1 0 0 0
71
+ 3 24 1 0 0 0
72
+ 4 25 1 0 0 0
73
+ 6 26 1 0 0 0
74
+ 6 27 1 0 0 0
75
+ 6 28 1 0 0 0
76
+ 7 29 1 0 0 0
77
+ 8 30 1 0 0 0
78
+ 9 31 1 0 0 0
79
+ 10 32 1 0 0 0
80
+ 13 33 1 0 0 0
81
+ 15 34 1 0 0 0
82
+ 15 35 1 0 0 0
83
+ 15 36 1 0 0 0
84
+ 16 37 1 0 0 0
85
+ 16 38 1 0 0 0
86
+ 17 39 1 0 0 0
87
+ 18 40 1 0 0 0
88
+ 18 41 1 0 0 0
89
+ 19 42 1 0 0 0
90
+ 20 43 1 0 0 0
91
+ M END
92
+ $$$$
1f4x/1f4x_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1f4x/1f4x_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1g3b/1g3b_ligand.mol2 ADDED
@@ -0,0 +1,76 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1g3b_ligand
7
+ 30 30 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 44.1090 -2.9930 26.0760 C.ar 1 108 0.0236
14
+ 2 C2 43.2660 -3.5420 27.0310 C.ar 1 108 -0.0444
15
+ 3 C3 43.0600 -2.9090 28.2600 C.ar 1 108 0.0433
16
+ 4 C4 43.7190 -1.7020 28.5170 C.ar 1 108 0.1118
17
+ 5 C5 44.5590 -1.1660 27.5490 C.ar 1 108 -0.0230
18
+ 6 C6 44.7500 -1.8000 26.3490 C.ar 1 108 -0.0577
19
+ 7 C7 42.1620 -3.5280 29.2170 C.2 1 108 0.0152
20
+ 8 C8 44.3430 -3.6710 24.8260 C.cat 1 108 0.2315
21
+ 9 O1 43.6110 -0.9890 29.6540 O.3 1 108 -0.3239
22
+ 10 N1 44.8000 -2.9900 23.7840 N.pl3 1 108 -0.2732
23
+ 11 N2 44.1020 -4.9700 24.7200 N.pl3 1 108 -0.2732
24
+ 12 N 41.8780 -3.0520 30.3930 N.2 1 108 -0.3258
25
+ 13 CA 40.9480 -3.8090 31.2190 C.3 1 108 0.0654
26
+ 14 CB 41.6450 -5.0310 31.8120 C.3 1 108 -0.0402
27
+ 15 C 40.3980 -2.9300 32.3310 C.2 1 108 0.0488
28
+ 16 O 39.3270 -3.2390 32.8580 O.co2 1 108 -0.5678
29
+ 17 OXT 41.1050 -1.9020 32.6520 O.co2 1 108 -0.5678
30
+ 18 H1 42.7589 -4.4768 26.8208 H 1 108 0.0662
31
+ 19 H2 45.0716 -0.2314 27.7459 H 1 108 0.0564
32
+ 20 H3 45.4092 -1.3619 25.6083 H 1 108 0.0650
33
+ 21 H4 41.6887 -4.4650 28.9274 H 1 108 0.1078
34
+ 22 H5 42.7043 -0.7366 29.7833 H 1 108 0.2533
35
+ 23 H6 44.9687 -3.4704 22.8886 H 1 108 0.3180
36
+ 24 H7 44.9863 -1.9806 23.8700 H 1 108 0.3180
37
+ 25 H8 43.7471 -5.4958 25.5314 H 1 108 0.3180
38
+ 26 H9 44.2697 -5.4536 23.8262 H 1 108 0.3180
39
+ 27 H10 40.1120 -4.1487 30.5900 H 1 108 0.0591
40
+ 28 H11 40.9327 -5.5939 32.4332 H 1 108 0.0259
41
+ 29 H12 42.4934 -4.7046 32.4314 H 1 108 0.0259
42
+ 30 H13 42.0109 -5.6750 30.9988 H 1 108 0.0259
43
+ @<TRIPOS>BOND
44
+ 1 1 8 1
45
+ 2 1 6 ar
46
+ 3 1 2 ar
47
+ 4 2 3 ar
48
+ 5 3 7 1
49
+ 6 3 4 ar
50
+ 7 4 9 1
51
+ 8 4 5 ar
52
+ 9 5 6 ar
53
+ 10 7 12 2
54
+ 11 12 13 1
55
+ 12 13 15 1
56
+ 13 13 14 1
57
+ 14 15 17 ar
58
+ 15 15 16 ar
59
+ 16 8 11 ar
60
+ 17 8 10 ar
61
+ 18 2 18 1
62
+ 19 5 19 1
63
+ 20 6 20 1
64
+ 21 7 21 1
65
+ 22 9 22 1
66
+ 23 10 23 1
67
+ 24 10 24 1
68
+ 25 11 25 1
69
+ 26 11 26 1
70
+ 27 13 27 1
71
+ 28 14 28 1
72
+ 29 14 29 1
73
+ 30 14 30 1
74
+ @<TRIPOS>SUBSTRUCTURE
75
+ 1 108 1
76
+
1g3b/1g3b_ligand.sdf ADDED
@@ -0,0 +1,66 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1g3b_ligand
2
+ -I-interpret-
3
+
4
+ 30 30 0 0 0 0 0 0 0 0999 V2000
5
+ 44.1090 -2.9930 26.0760 C 0 0 0 0 0
6
+ 43.2660 -3.5420 27.0310 C 0 0 0 0 0
7
+ 43.0600 -2.9090 28.2600 C 0 0 0 0 0
8
+ 43.7190 -1.7020 28.5170 C 0 0 0 0 0
9
+ 44.5590 -1.1660 27.5490 C 0 0 0 0 0
10
+ 44.7500 -1.8000 26.3490 C 0 0 0 0 0
11
+ 42.1620 -3.5280 29.2170 C 0 0 0 0 0
12
+ 44.3430 -3.6710 24.8260 C 0 0 0 0 0
13
+ 43.6110 -0.9890 29.6540 O 0 0 0 0 0
14
+ 44.8000 -2.9900 23.7840 N 0 0 0 0 0
15
+ 44.1020 -4.9700 24.7200 N 0 0 0 0 0
16
+ 41.8780 -3.0520 30.3930 N 0 0 0 0 0
17
+ 40.9480 -3.8090 31.2190 C 0 0 0 0 0
18
+ 41.6450 -5.0310 31.8120 C 0 0 0 0 0
19
+ 40.3980 -2.9300 32.3310 C 0 0 0 0 0
20
+ 39.3270 -3.2390 32.8580 O 0 0 0 0 0
21
+ 41.1050 -1.9020 32.6520 O 0 0 0 0 0
22
+ 42.7561 -4.4819 26.8197 H 0 0 0 0 0
23
+ 45.0744 -0.2262 27.7470 H 0 0 0 0 0
24
+ 45.4128 -1.3595 25.6042 H 0 0 0 0 0
25
+ 41.6882 -4.4659 28.9271 H 0 0 0 0 0
26
+ 44.1574 -0.2022 29.5901 H 0 0 0 0 0
27
+ 44.9671 -3.4657 22.8974 H 0 0 0 0 0
28
+ 44.9844 -1.9904 23.8691 H 0 0 0 0 0
29
+ 44.2680 -5.4489 23.8349 H 0 0 0 0 0
30
+ 40.1198 -4.1450 30.5951 H 0 0 0 0 0
31
+ 42.0072 -5.6683 31.0052 H 0 0 0 0 0
32
+ 42.4855 -4.7063 32.4254 H 0 0 0 0 0
33
+ 40.9383 -5.5879 32.4272 H 0 0 0 0 0
34
+ 41.8925 -1.8728 32.1038 H 0 0 0 0 0
35
+ 1 8 1 0 0 0
36
+ 1 6 4 0 0 0
37
+ 1 2 4 0 0 0
38
+ 2 3 4 0 0 0
39
+ 3 7 1 0 0 0
40
+ 3 4 4 0 0 0
41
+ 4 9 1 0 0 0
42
+ 4 5 4 0 0 0
43
+ 5 6 4 0 0 0
44
+ 7 12 2 0 0 0
45
+ 12 13 1 0 0 0
46
+ 13 15 1 0 0 0
47
+ 13 14 1 0 0 0
48
+ 15 17 1 0 0 0
49
+ 15 16 2 0 0 0
50
+ 8 11 2 0 0 0
51
+ 8 10 1 0 0 0
52
+ 2 18 1 0 0 0
53
+ 5 19 1 0 0 0
54
+ 6 20 1 0 0 0
55
+ 7 21 1 0 0 0
56
+ 9 22 1 0 0 0
57
+ 10 23 1 0 0 0
58
+ 10 24 1 0 0 0
59
+ 11 25 1 0 0 0
60
+ 13 26 1 0 0 0
61
+ 14 27 1 0 0 0
62
+ 14 28 1 0 0 0
63
+ 14 29 1 0 0 0
64
+ 17 30 1 0 0 0
65
+ M END
66
+ $$$$
1g3b/1g3b_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1g3b/1g3b_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1gyy/1gyy_ligand.mol2 ADDED
@@ -0,0 +1,54 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1gyy_ligand
7
+ 19 19 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 12.1640 2.4570 -4.4480 C.ar 1 FHC -0.0349
14
+ 2 C7 12.4360 1.4470 -3.4280 C.2 1 FHC -0.0232
15
+ 3 C8 13.4880 1.3100 -2.6160 C.2 1 FHC 0.1627
16
+ 4 C9 14.6510 2.1900 -2.5690 C.2 1 FHC 0.0898
17
+ 5 O3 15.7850 1.7830 -2.4520 O.co2 1 FHC -0.5606
18
+ 6 O2 14.3920 3.5010 -2.7030 O.co2 1 FHC -0.5606
19
+ 7 C6 13.1750 2.9500 -5.2850 C.ar 1 FHC -0.0628
20
+ 8 C5 12.9230 3.8910 -6.2590 C.ar 1 FHC -0.0316
21
+ 9 C4 11.6220 4.3610 -6.4280 C.ar 1 FHC 0.0896
22
+ 10 O1 11.3540 5.3150 -7.3740 O.3 1 FHC -0.3317
23
+ 11 C3 10.6230 3.8720 -5.6120 C.ar 1 FHC -0.0316
24
+ 12 C2 10.8590 2.9250 -4.6370 C.ar 1 FHC -0.0628
25
+ 13 F1 13.5340 0.2590 -1.7540 F 1 FHC -0.1799
26
+ 14 H1 11.6624 0.6894 -3.3117 H 1 FHC 0.0595
27
+ 15 H2 14.1862 2.5792 -5.1619 H 1 FHC 0.0595
28
+ 16 H3 13.7262 4.2611 -6.8858 H 1 FHC 0.0549
29
+ 17 H4 12.1535 5.5314 -7.8393 H 1 FHC 0.2492
30
+ 18 H5 9.6139 4.2462 -5.7419 H 1 FHC 0.0549
31
+ 19 H6 10.0458 2.5492 -4.0266 H 1 FHC 0.0595
32
+ @<TRIPOS>BOND
33
+ 1 1 12 ar
34
+ 2 1 7 ar
35
+ 3 1 2 1
36
+ 4 2 3 2
37
+ 5 3 4 1
38
+ 6 4 6 ar
39
+ 7 4 5 ar
40
+ 8 7 8 ar
41
+ 9 8 9 ar
42
+ 10 9 11 ar
43
+ 11 9 10 1
44
+ 12 11 12 ar
45
+ 13 3 13 1
46
+ 14 2 14 1
47
+ 15 7 15 1
48
+ 16 8 16 1
49
+ 17 10 17 1
50
+ 18 11 18 1
51
+ 19 12 19 1
52
+ @<TRIPOS>SUBSTRUCTURE
53
+ 1 FHC 1
54
+
1gyy/1gyy_ligand.sdf ADDED
@@ -0,0 +1,46 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1gyy_ligand
2
+ -I-interpret-
3
+
4
+ 20 20 0 0 0 0 0 0 0 0999 V2000
5
+ 12.1640 2.4570 -4.4480 C 0 0 0 0 0
6
+ 12.4360 1.4470 -3.4280 C 0 0 0 0 0
7
+ 13.4880 1.3100 -2.6160 C 0 0 0 0 0
8
+ 14.6510 2.1900 -2.5690 C 0 0 0 0 0
9
+ 15.7850 1.7830 -2.4520 O 0 0 0 0 0
10
+ 14.3920 3.5010 -2.7030 O 0 0 0 0 0
11
+ 13.1750 2.9500 -5.2850 C 0 0 0 0 0
12
+ 12.9230 3.8910 -6.2590 C 0 0 0 0 0
13
+ 11.6220 4.3610 -6.4280 C 0 0 0 0 0
14
+ 11.3540 5.3150 -7.3740 O 0 0 0 0 0
15
+ 10.6230 3.8720 -5.6120 C 0 0 0 0 0
16
+ 10.8590 2.9250 -4.6370 C 0 0 0 0 0
17
+ 13.5340 0.2590 -1.7540 F 0 0 0 0 0
18
+ 11.6617 0.6888 -3.3116 H 0 0 0 0 0
19
+ 13.4443 3.6323 -2.7824 H 0 0 0 0 0
20
+ 14.1918 2.5772 -5.1612 H 0 0 0 0 0
21
+ 13.7307 4.2631 -6.8893 H 0 0 0 0 0
22
+ 10.4173 5.5247 -7.3589 H 0 0 0 0 0
23
+ 9.6084 4.2482 -5.7426 H 0 0 0 0 0
24
+ 10.0413 2.5471 -4.0232 H 0 0 0 0 0
25
+ 1 12 4 0 0 0
26
+ 1 7 4 0 0 0
27
+ 1 2 1 0 0 0
28
+ 2 3 2 0 0 0
29
+ 3 4 1 0 0 0
30
+ 4 6 1 0 0 0
31
+ 4 5 2 0 0 0
32
+ 7 8 4 0 0 0
33
+ 8 9 4 0 0 0
34
+ 9 11 4 0 0 0
35
+ 9 10 1 0 0 0
36
+ 11 12 4 0 0 0
37
+ 3 13 1 0 0 0
38
+ 2 14 1 0 0 0
39
+ 6 15 1 0 0 0
40
+ 7 16 1 0 0 0
41
+ 8 17 1 0 0 0
42
+ 10 18 1 0 0 0
43
+ 11 19 1 0 0 0
44
+ 12 20 1 0 0 0
45
+ M END
46
+ $$$$
1gyy/1gyy_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,1204 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-21
2
+ ATOM 1 N PRO A 1 13.173 4.106 -0.704 1.00 0.00 N
3
+ ATOM 2 CA PRO A 1 13.270 3.470 0.612 1.00 0.00 C
4
+ ATOM 3 C PRO A 1 12.053 3.745 1.491 1.00 0.00 C
5
+ ATOM 4 CB PRO A 1 14.531 4.097 1.214 1.00 0.00 C
6
+ ATOM 5 O PRO A 1 11.374 4.760 1.313 1.00 0.00 O
7
+ ATOM 6 CG PRO A 1 15.280 4.646 0.043 1.00 0.00 C
8
+ ATOM 7 CD PRO A 1 14.291 5.016 -1.025 1.00 0.00 C
9
+ ATOM 8 N HIS A 2 11.787 2.785 2.307 1.00 0.00 N
10
+ ATOM 9 CA HIS A 2 10.733 2.913 3.306 1.00 0.00 C
11
+ ATOM 10 C HIS A 2 11.303 2.846 4.719 1.00 0.00 C
12
+ ATOM 11 CB HIS A 2 9.677 1.823 3.114 1.00 0.00 C
13
+ ATOM 12 O HIS A 2 11.990 1.884 5.071 1.00 0.00 O
14
+ ATOM 13 CG HIS A 2 8.588 1.855 4.138 1.00 0.00 C
15
+ ATOM 14 CD2 HIS A 2 8.234 0.959 5.089 1.00 0.00 C
16
+ ATOM 15 ND1 HIS A 2 7.710 2.911 4.257 1.00 0.00 N
17
+ ATOM 16 CE1 HIS A 2 6.861 2.662 5.240 1.00 0.00 C
18
+ ATOM 17 NE2 HIS A 2 7.157 1.482 5.761 1.00 0.00 N
19
+ ATOM 18 N ILE A 3 10.974 3.858 5.472 1.00 0.00 N
20
+ ATOM 19 CA ILE A 3 11.436 3.940 6.853 1.00 0.00 C
21
+ ATOM 20 C ILE A 3 10.253 3.767 7.803 1.00 0.00 C
22
+ ATOM 21 CB ILE A 3 12.154 5.280 7.130 1.00 0.00 C
23
+ ATOM 22 O ILE A 3 9.275 4.515 7.731 1.00 0.00 O
24
+ ATOM 23 CG1 ILE A 3 13.366 5.437 6.204 1.00 0.00 C
25
+ ATOM 24 CG2 ILE A 3 12.572 5.375 8.601 1.00 0.00 C
26
+ ATOM 25 CD1 ILE A 3 13.036 6.049 4.851 1.00 0.00 C
27
+ ATOM 26 N ASP A 4 10.360 2.737 8.619 1.00 0.00 N
28
+ ATOM 27 CA ASP A 4 9.366 2.510 9.663 1.00 0.00 C
29
+ ATOM 28 C ASP A 4 9.927 2.855 11.040 1.00 0.00 C
30
+ ATOM 29 CB ASP A 4 8.886 1.058 9.640 1.00 0.00 C
31
+ ATOM 30 O ASP A 4 10.867 2.212 11.513 1.00 0.00 O
32
+ ATOM 31 CG ASP A 4 7.572 0.855 10.375 1.00 0.00 C
33
+ ATOM 32 OD1 ASP A 4 7.369 1.476 11.441 1.00 0.00 O
34
+ ATOM 33 OD2 ASP A 4 6.735 0.067 9.885 1.00 0.00 O
35
+ ATOM 34 N ILE A 5 9.344 3.911 11.625 1.00 0.00 N
36
+ ATOM 35 CA ILE A 5 9.730 4.312 12.974 1.00 0.00 C
37
+ ATOM 36 C ILE A 5 8.709 3.789 13.981 1.00 0.00 C
38
+ ATOM 37 CB ILE A 5 9.863 5.847 13.091 1.00 0.00 C
39
+ ATOM 38 O ILE A 5 7.535 4.164 13.934 1.00 0.00 O
40
+ ATOM 39 CG1 ILE A 5 10.826 6.383 12.026 1.00 0.00 C
41
+ ATOM 40 CG2 ILE A 5 10.324 6.243 14.497 1.00 0.00 C
42
+ ATOM 41 CD1 ILE A 5 10.777 7.895 11.852 1.00 0.00 C
43
+ ATOM 42 N LYS A 6 9.191 2.923 14.849 1.00 0.00 N
44
+ ATOM 43 CA LYS A 6 8.359 2.428 15.943 1.00 0.00 C
45
+ ATOM 44 C LYS A 6 8.816 2.998 17.283 1.00 0.00 C
46
+ ATOM 45 CB LYS A 6 8.386 0.900 15.987 1.00 0.00 C
47
+ ATOM 46 O LYS A 6 9.982 2.859 17.657 1.00 0.00 O
48
+ ATOM 47 CG LYS A 6 7.850 0.234 14.727 1.00 0.00 C
49
+ ATOM 48 CD LYS A 6 7.954 -1.284 14.810 1.00 0.00 C
50
+ ATOM 49 CE LYS A 6 7.475 -1.948 13.527 1.00 0.00 C
51
+ ATOM 50 NZ LYS A 6 8.411 -1.697 12.390 1.00 0.00 N
52
+ ATOM 51 N CYS A 7 7.921 3.605 17.870 1.00 0.00 N
53
+ ATOM 52 CA CYS A 7 8.269 4.192 19.159 1.00 0.00 C
54
+ ATOM 53 C CYS A 7 7.086 4.139 20.119 1.00 0.00 C
55
+ ATOM 54 CB CYS A 7 8.729 5.639 18.981 1.00 0.00 C
56
+ ATOM 55 O CYS A 7 5.969 3.808 19.717 1.00 0.00 O
57
+ ATOM 56 SG CYS A 7 7.426 6.753 18.414 1.00 0.00 S
58
+ ATOM 57 N PHE A 8 7.388 4.416 21.388 1.00 0.00 N
59
+ ATOM 58 CA PHE A 8 6.298 4.642 22.329 1.00 0.00 C
60
+ ATOM 59 C PHE A 8 5.536 5.915 21.979 1.00 0.00 C
61
+ ATOM 60 CB PHE A 8 6.831 4.726 23.762 1.00 0.00 C
62
+ ATOM 61 O PHE A 8 6.081 6.813 21.334 1.00 0.00 O
63
+ ATOM 62 CG PHE A 8 7.410 3.434 24.272 1.00 0.00 C
64
+ ATOM 63 CD1 PHE A 8 6.778 2.224 24.015 1.00 0.00 C
65
+ ATOM 64 CD2 PHE A 8 8.589 3.429 25.007 1.00 0.00 C
66
+ ATOM 65 CE1 PHE A 8 7.312 1.026 24.486 1.00 0.00 C
67
+ ATOM 66 CE2 PHE A 8 9.128 2.237 25.480 1.00 0.00 C
68
+ ATOM 67 CZ PHE A 8 8.488 1.037 25.220 1.00 0.00 C
69
+ ATOM 68 N PRO A 9 4.248 5.875 22.415 1.00 0.00 N
70
+ ATOM 69 CA PRO A 9 3.443 7.051 22.078 1.00 0.00 C
71
+ ATOM 70 C PRO A 9 4.072 8.356 22.561 1.00 0.00 C
72
+ ATOM 71 CB PRO A 9 2.116 6.786 22.795 1.00 0.00 C
73
+ ATOM 72 O PRO A 9 4.573 8.424 23.687 1.00 0.00 O
74
+ ATOM 73 CG PRO A 9 2.013 5.298 22.870 1.00 0.00 C
75
+ ATOM 74 CD PRO A 9 3.386 4.735 23.102 1.00 0.00 C
76
+ ATOM 75 N ARG A 10 4.049 9.262 21.674 1.00 0.00 N
77
+ ATOM 76 CA ARG A 10 4.511 10.629 21.891 1.00 0.00 C
78
+ ATOM 77 C ARG A 10 3.513 11.639 21.335 1.00 0.00 C
79
+ ATOM 78 CB ARG A 10 5.884 10.842 21.250 1.00 0.00 C
80
+ ATOM 79 O ARG A 10 2.808 11.354 20.365 1.00 0.00 O
81
+ ATOM 80 CG ARG A 10 6.928 9.821 21.677 1.00 0.00 C
82
+ ATOM 81 CD ARG A 10 7.533 10.166 23.030 1.00 0.00 C
83
+ ATOM 82 NE ARG A 10 8.697 9.336 23.327 1.00 0.00 N
84
+ ATOM 83 NH1 ARG A 10 8.693 9.780 25.595 1.00 0.00 N
85
+ ATOM 84 NH2 ARG A 10 10.282 8.393 24.696 1.00 0.00 N
86
+ ATOM 85 CZ ARG A 10 9.222 9.172 24.539 1.00 0.00 C
87
+ ATOM 86 N GLU A 11 3.431 12.747 22.052 1.00 0.00 N
88
+ ATOM 87 CA GLU A 11 2.603 13.833 21.535 1.00 0.00 C
89
+ ATOM 88 C GLU A 11 3.354 14.650 20.488 1.00 0.00 C
90
+ ATOM 89 CB GLU A 11 2.133 14.741 22.674 1.00 0.00 C
91
+ ATOM 90 O GLU A 11 4.232 15.446 20.827 1.00 0.00 O
92
+ ATOM 91 CG GLU A 11 1.200 14.057 23.662 1.00 0.00 C
93
+ ATOM 92 CD GLU A 11 0.640 15.003 24.712 1.00 0.00 C
94
+ ATOM 93 OE1 GLU A 11 1.092 16.167 24.782 1.00 0.00 O
95
+ ATOM 94 OE2 GLU A 11 -0.258 14.574 25.472 1.00 0.00 O
96
+ ATOM 95 N LEU A 12 3.168 14.291 19.228 1.00 0.00 N
97
+ ATOM 96 CA LEU A 12 3.769 15.034 18.126 1.00 0.00 C
98
+ ATOM 97 C LEU A 12 2.699 15.720 17.283 1.00 0.00 C
99
+ ATOM 98 CB LEU A 12 4.609 14.103 17.247 1.00 0.00 C
100
+ ATOM 99 O LEU A 12 1.740 15.078 16.849 1.00 0.00 O
101
+ ATOM 100 CG LEU A 12 5.776 13.391 17.933 1.00 0.00 C
102
+ ATOM 101 CD1 LEU A 12 6.396 12.363 16.994 1.00 0.00 C
103
+ ATOM 102 CD2 LEU A 12 6.821 14.400 18.395 1.00 0.00 C
104
+ ATOM 103 N ASP A 13 2.842 17.011 17.109 1.00 0.00 N
105
+ ATOM 104 CA ASP A 13 1.929 17.672 16.182 1.00 0.00 C
106
+ ATOM 105 C ASP A 13 2.413 17.535 14.741 1.00 0.00 C
107
+ ATOM 106 CB ASP A 13 1.773 19.150 16.546 1.00 0.00 C
108
+ ATOM 107 O ASP A 13 3.483 16.975 14.491 1.00 0.00 O
109
+ ATOM 108 CG ASP A 13 3.075 19.926 16.450 1.00 0.00 C
110
+ ATOM 109 OD1 ASP A 13 3.963 19.530 15.664 1.00 0.00 O
111
+ ATOM 110 OD2 ASP A 13 3.217 20.937 17.171 1.00 0.00 O
112
+ ATOM 111 N GLU A 14 1.664 18.070 13.788 1.00 0.00 N
113
+ ATOM 112 CA GLU A 14 1.948 17.882 12.368 1.00 0.00 C
114
+ ATOM 113 C GLU A 14 3.289 18.505 11.988 1.00 0.00 C
115
+ ATOM 114 CB GLU A 14 0.829 18.479 11.511 1.00 0.00 C
116
+ ATOM 115 O GLU A 14 4.017 17.962 11.155 1.00 0.00 O
117
+ ATOM 116 CG GLU A 14 -0.468 17.685 11.556 1.00 0.00 C
118
+ ATOM 117 CD GLU A 14 -0.299 16.234 11.134 1.00 0.00 C
119
+ ATOM 118 OE1 GLU A 14 0.286 15.980 10.057 1.00 0.00 O
120
+ ATOM 119 OE2 GLU A 14 -0.757 15.345 11.886 1.00 0.00 O
121
+ ATOM 120 N GLN A 15 3.572 19.513 12.624 1.00 0.00 N
122
+ ATOM 121 CA GLN A 15 4.836 20.184 12.335 1.00 0.00 C
123
+ ATOM 122 C GLN A 15 6.022 19.353 12.817 1.00 0.00 C
124
+ ATOM 123 CB GLN A 15 4.868 21.570 12.980 1.00 0.00 C
125
+ ATOM 124 O GLN A 15 7.033 19.243 12.120 1.00 0.00 O
126
+ ATOM 125 CG GLN A 15 6.059 22.418 12.555 1.00 0.00 C
127
+ ATOM 126 CD GLN A 15 6.017 23.821 13.132 1.00 0.00 C
128
+ ATOM 127 NE2 GLN A 15 7.032 24.620 12.824 1.00 0.00 N
129
+ ATOM 128 OE1 GLN A 15 5.078 24.184 13.848 1.00 0.00 O
130
+ ATOM 129 N GLN A 16 5.860 18.834 13.972 1.00 0.00 N
131
+ ATOM 130 CA GLN A 16 6.911 17.987 14.524 1.00 0.00 C
132
+ ATOM 131 C GLN A 16 7.092 16.722 13.690 1.00 0.00 C
133
+ ATOM 132 CB GLN A 16 6.599 17.620 15.976 1.00 0.00 C
134
+ ATOM 133 O GLN A 16 8.220 16.286 13.451 1.00 0.00 O
135
+ ATOM 134 CG GLN A 16 6.690 18.795 16.940 1.00 0.00 C
136
+ ATOM 135 CD GLN A 16 6.249 18.434 18.347 1.00 0.00 C
137
+ ATOM 136 NE2 GLN A 16 7.121 18.673 19.321 1.00 0.00 N
138
+ ATOM 137 OE1 GLN A 16 5.133 17.947 18.557 1.00 0.00 O
139
+ ATOM 138 N LYS A 17 6.010 16.162 13.252 1.00 0.00 N
140
+ ATOM 139 CA LYS A 17 6.084 14.990 12.383 1.00 0.00 C
141
+ ATOM 140 C LYS A 17 6.747 15.334 11.052 1.00 0.00 C
142
+ ATOM 141 CB LYS A 17 4.688 14.413 12.140 1.00 0.00 C
143
+ ATOM 142 O LYS A 17 7.569 14.567 10.546 1.00 0.00 O
144
+ ATOM 143 CG LYS A 17 4.087 13.717 13.352 1.00 0.00 C
145
+ ATOM 144 CD LYS A 17 2.701 13.162 13.047 1.00 0.00 C
146
+ ATOM 145 CE LYS A 17 2.033 12.607 14.297 1.00 0.00 C
147
+ ATOM 146 NZ LYS A 17 0.645 12.129 14.018 1.00 0.00 N
148
+ ATOM 147 N ALA A 18 6.408 16.516 10.552 1.00 0.00 N
149
+ ATOM 148 CA ALA A 18 6.987 16.952 9.285 1.00 0.00 C
150
+ ATOM 149 C ALA A 18 8.492 17.173 9.415 1.00 0.00 C
151
+ ATOM 150 CB ALA A 18 6.306 18.229 8.799 1.00 0.00 C
152
+ ATOM 151 O ALA A 18 9.258 16.821 8.515 1.00 0.00 O
153
+ ATOM 152 N ALA A 19 8.872 17.728 10.512 1.00 0.00 N
154
+ ATOM 153 CA ALA A 19 10.293 17.969 10.753 1.00 0.00 C
155
+ ATOM 154 C ALA A 19 11.055 16.654 10.897 1.00 0.00 C
156
+ ATOM 155 CB ALA A 19 10.482 18.830 11.998 1.00 0.00 C
157
+ ATOM 156 O ALA A 19 12.163 16.512 10.373 1.00 0.00 O
158
+ ATOM 157 N LEU A 20 10.470 15.742 11.645 1.00 0.00 N
159
+ ATOM 158 CA LEU A 20 11.055 14.411 11.771 1.00 0.00 C
160
+ ATOM 159 C LEU A 20 11.211 13.754 10.405 1.00 0.00 C
161
+ ATOM 160 CB LEU A 20 10.193 13.531 12.680 1.00 0.00 C
162
+ ATOM 161 O LEU A 20 12.282 13.241 10.075 1.00 0.00 O
163
+ ATOM 162 CG LEU A 20 10.610 12.064 12.795 1.00 0.00 C
164
+ ATOM 163 CD1 LEU A 20 12.029 11.957 13.343 1.00 0.00 C
165
+ ATOM 164 CD2 LEU A 20 9.630 11.298 13.678 1.00 0.00 C
166
+ ATOM 165 N ALA A 21 10.177 13.817 9.595 1.00 0.00 N
167
+ ATOM 166 CA ALA A 21 10.207 13.209 8.267 1.00 0.00 C
168
+ ATOM 167 C ALA A 21 11.262 13.872 7.385 1.00 0.00 C
169
+ ATOM 168 CB ALA A 21 8.833 13.301 7.610 1.00 0.00 C
170
+ ATOM 169 O ALA A 21 11.987 13.191 6.656 1.00 0.00 O
171
+ ATOM 170 N ALA A 22 11.348 15.212 7.470 1.00 0.00 N
172
+ ATOM 171 CA ALA A 22 12.310 15.949 6.654 1.00 0.00 C
173
+ ATOM 172 C ALA A 22 13.743 15.572 7.019 1.00 0.00 C
174
+ ATOM 173 CB ALA A 22 12.101 17.453 6.816 1.00 0.00 C
175
+ ATOM 174 O ALA A 22 14.575 15.346 6.138 1.00 0.00 O
176
+ ATOM 175 N ASP A 23 14.014 15.470 8.296 1.00 0.00 N
177
+ ATOM 176 CA ASP A 23 15.370 15.173 8.746 1.00 0.00 C
178
+ ATOM 177 C ASP A 23 15.754 13.732 8.420 1.00 0.00 C
179
+ ATOM 178 CB ASP A 23 15.504 15.427 10.249 1.00 0.00 C
180
+ ATOM 179 O ASP A 23 16.888 13.462 8.019 1.00 0.00 O
181
+ ATOM 180 CG ASP A 23 15.542 16.903 10.601 1.00 0.00 C
182
+ ATOM 181 OD1 ASP A 23 15.662 17.746 9.685 1.00 0.00 O
183
+ ATOM 182 OD2 ASP A 23 15.455 17.227 11.805 1.00 0.00 O
184
+ ATOM 183 N ILE A 24 14.806 12.822 8.560 1.00 0.00 N
185
+ ATOM 184 CA ILE A 24 15.080 11.440 8.179 1.00 0.00 C
186
+ ATOM 185 C ILE A 24 15.311 11.357 6.672 1.00 0.00 C
187
+ ATOM 186 CB ILE A 24 13.928 10.500 8.598 1.00 0.00 C
188
+ ATOM 187 O ILE A 24 16.225 10.666 6.215 1.00 0.00 O
189
+ ATOM 188 CG1 ILE A 24 13.870 10.372 10.124 1.00 0.00 C
190
+ ATOM 189 CG2 ILE A 24 14.085 9.126 7.938 1.00 0.00 C
191
+ ATOM 190 CD1 ILE A 24 14.985 9.522 10.717 1.00 0.00 C
192
+ ATOM 191 N THR A 25 14.517 12.073 5.930 1.00 0.00 N
193
+ ATOM 192 CA THR A 25 14.655 12.089 4.478 1.00 0.00 C
194
+ ATOM 193 C THR A 25 16.043 12.578 4.073 1.00 0.00 C
195
+ ATOM 194 CB THR A 25 13.583 12.978 3.823 1.00 0.00 C
196
+ ATOM 195 O THR A 25 16.682 11.994 3.195 1.00 0.00 O
197
+ ATOM 196 CG2 THR A 25 13.771 13.045 2.311 1.00 0.00 C
198
+ ATOM 197 OG1 THR A 25 12.286 12.440 4.107 1.00 0.00 O
199
+ ATOM 198 N ASP A 26 16.496 13.631 4.737 1.00 0.00 N
200
+ ATOM 199 CA ASP A 26 17.814 14.180 4.434 1.00 0.00 C
201
+ ATOM 200 C ASP A 26 18.910 13.150 4.692 1.00 0.00 C
202
+ ATOM 201 CB ASP A 26 18.073 15.442 5.260 1.00 0.00 C
203
+ ATOM 202 O ASP A 26 19.840 13.012 3.894 1.00 0.00 O
204
+ ATOM 203 CG ASP A 26 17.302 16.650 4.755 1.00 0.00 C
205
+ ATOM 204 OD1 ASP A 26 16.679 16.567 3.674 1.00 0.00 O
206
+ ATOM 205 OD2 ASP A 26 17.320 17.694 5.442 1.00 0.00 O
207
+ ATOM 206 N VAL A 27 18.787 12.439 5.782 1.00 0.00 N
208
+ ATOM 207 CA VAL A 27 19.781 11.429 6.126 1.00 0.00 C
209
+ ATOM 208 C VAL A 27 19.762 10.310 5.088 1.00 0.00 C
210
+ ATOM 209 CB VAL A 27 19.535 10.850 7.539 1.00 0.00 C
211
+ ATOM 210 O VAL A 27 20.816 9.855 4.638 1.00 0.00 O
212
+ ATOM 211 CG1 VAL A 27 20.405 9.618 7.775 1.00 0.00 C
213
+ ATOM 212 CG2 VAL A 27 19.805 11.911 8.604 1.00 0.00 C
214
+ ATOM 213 N ILE A 28 18.583 9.869 4.691 1.00 0.00 N
215
+ ATOM 214 CA ILE A 28 18.429 8.761 3.756 1.00 0.00 C
216
+ ATOM 215 C ILE A 28 18.987 9.156 2.391 1.00 0.00 C
217
+ ATOM 216 CB ILE A 28 16.950 8.334 3.626 1.00 0.00 C
218
+ ATOM 217 O ILE A 28 19.669 8.362 1.738 1.00 0.00 O
219
+ ATOM 218 CG1 ILE A 28 16.463 7.692 4.931 1.00 0.00 C
220
+ ATOM 219 CG2 ILE A 28 16.765 7.377 2.443 1.00 0.00 C
221
+ ATOM 220 CD1 ILE A 28 17.194 6.409 5.301 1.00 0.00 C
222
+ ATOM 221 N ILE A 29 18.725 10.367 1.938 1.00 0.00 N
223
+ ATOM 222 CA ILE A 29 19.234 10.847 0.658 1.00 0.00 C
224
+ ATOM 223 C ILE A 29 20.759 10.896 0.694 1.00 0.00 C
225
+ ATOM 224 CB ILE A 29 18.661 12.240 0.309 1.00 0.00 C
226
+ ATOM 225 O ILE A 29 21.424 10.430 -0.234 1.00 0.00 O
227
+ ATOM 226 CG1 ILE A 29 17.171 12.133 -0.034 1.00 0.00 C
228
+ ATOM 227 CG2 ILE A 29 19.444 12.873 -0.844 1.00 0.00 C
229
+ ATOM 228 CD1 ILE A 29 16.479 13.477 -0.215 1.00 0.00 C
230
+ ATOM 229 N ARG A 30 21.298 11.371 1.756 1.00 0.00 N
231
+ ATOM 230 CA ARG A 30 22.743 11.526 1.896 1.00 0.00 C
232
+ ATOM 231 C ARG A 30 23.442 10.170 1.895 1.00 0.00 C
233
+ ATOM 232 CB ARG A 30 23.080 12.287 3.181 1.00 0.00 C
234
+ ATOM 233 O ARG A 30 24.482 10.003 1.254 1.00 0.00 O
235
+ ATOM 234 CG ARG A 30 24.562 12.580 3.351 1.00 0.00 C
236
+ ATOM 235 CD ARG A 30 24.854 13.247 4.688 1.00 0.00 C
237
+ ATOM 236 NE ARG A 30 24.069 14.464 4.867 1.00 0.00 N
238
+ ATOM 237 NH1 ARG A 30 23.883 14.256 7.160 1.00 0.00 N
239
+ ATOM 238 NH2 ARG A 30 22.920 16.037 6.084 1.00 0.00 N
240
+ ATOM 239 CZ ARG A 30 23.626 14.916 6.037 1.00 0.00 C
241
+ ATOM 240 N HIS A 31 22.832 9.208 2.564 1.00 0.00 N
242
+ ATOM 241 CA HIS A 31 23.554 7.959 2.771 1.00 0.00 C
243
+ ATOM 242 C HIS A 31 23.211 6.938 1.691 1.00 0.00 C
244
+ ATOM 243 CB HIS A 31 23.246 7.383 4.154 1.00 0.00 C
245
+ ATOM 244 O HIS A 31 24.045 6.104 1.332 1.00 0.00 O
246
+ ATOM 245 CG HIS A 31 23.903 8.125 5.274 1.00 0.00 C
247
+ ATOM 246 CD2 HIS A 31 23.431 9.088 6.101 1.00 0.00 C
248
+ ATOM 247 ND1 HIS A 31 25.212 7.905 5.644 1.00 0.00 N
249
+ ATOM 248 CE1 HIS A 31 25.517 8.701 6.655 1.00 0.00 C
250
+ ATOM 249 NE2 HIS A 31 24.454 9.430 6.952 1.00 0.00 N
251
+ ATOM 250 N LEU A 32 22.018 7.024 1.150 1.00 0.00 N
252
+ ATOM 251 CA LEU A 32 21.581 5.973 0.237 1.00 0.00 C
253
+ ATOM 252 C LEU A 32 21.400 6.522 -1.174 1.00 0.00 C
254
+ ATOM 253 CB LEU A 32 20.272 5.349 0.727 1.00 0.00 C
255
+ ATOM 254 O LEU A 32 20.978 5.796 -2.077 1.00 0.00 O
256
+ ATOM 255 CG LEU A 32 20.312 4.681 2.102 1.00 0.00 C
257
+ ATOM 256 CD1 LEU A 32 18.953 4.075 2.438 1.00 0.00 C
258
+ ATOM 257 CD2 LEU A 32 21.404 3.618 2.149 1.00 0.00 C
259
+ ATOM 258 N ASN A 33 21.669 7.823 -1.375 1.00 0.00 N
260
+ ATOM 259 CA ASN A 33 21.526 8.460 -2.680 1.00 0.00 C
261
+ ATOM 260 C ASN A 33 20.158 8.179 -3.294 1.00 0.00 C
262
+ ATOM 261 CB ASN A 33 22.638 8.000 -3.626 1.00 0.00 C
263
+ ATOM 262 O ASN A 33 20.061 7.836 -4.474 1.00 0.00 O
264
+ ATOM 263 CG ASN A 33 22.775 8.893 -4.843 1.00 0.00 C
265
+ ATOM 264 ND2 ASN A 33 23.170 8.307 -5.968 1.00 0.00 N
266
+ ATOM 265 OD1 ASN A 33 22.529 10.100 -4.774 1.00 0.00 O
267
+ ATOM 266 N SER A 34 19.163 8.317 -2.531 1.00 0.00 N
268
+ ATOM 267 CA SER A 34 17.790 8.075 -2.963 1.00 0.00 C
269
+ ATOM 268 C SER A 34 17.109 9.370 -3.394 1.00 0.00 C
270
+ ATOM 269 CB SER A 34 16.984 7.416 -1.842 1.00 0.00 C
271
+ ATOM 270 O SER A 34 17.474 10.454 -2.933 1.00 0.00 O
272
+ ATOM 271 OG SER A 34 17.499 6.131 -1.542 1.00 0.00 O
273
+ ATOM 272 N LYS A 35 16.188 9.165 -4.282 1.00 0.00 N
274
+ ATOM 273 CA LYS A 35 15.344 10.299 -4.648 1.00 0.00 C
275
+ ATOM 274 C LYS A 35 14.336 10.613 -3.546 1.00 0.00 C
276
+ ATOM 275 CB LYS A 35 14.614 10.023 -5.963 1.00 0.00 C
277
+ ATOM 276 O LYS A 35 13.757 9.701 -2.950 1.00 0.00 O
278
+ ATOM 277 CG LYS A 35 15.536 9.886 -7.166 1.00 0.00 C
279
+ ATOM 278 CD LYS A 35 14.750 9.646 -8.448 1.00 0.00 C
280
+ ATOM 279 CE LYS A 35 15.672 9.486 -9.649 1.00 0.00 C
281
+ ATOM 280 NZ LYS A 35 14.906 9.246 -10.909 1.00 0.00 N
282
+ ATOM 281 N ASP A 36 14.159 11.901 -3.339 1.00 0.00 N
283
+ ATOM 282 CA ASP A 36 13.208 12.360 -2.332 1.00 0.00 C
284
+ ATOM 283 C ASP A 36 11.832 11.735 -2.553 1.00 0.00 C
285
+ ATOM 284 CB ASP A 36 13.101 13.887 -2.349 1.00 0.00 C
286
+ ATOM 285 O ASP A 36 11.192 11.278 -1.603 1.00 0.00 O
287
+ ATOM 286 CG ASP A 36 12.107 14.422 -1.334 1.00 0.00 C
288
+ ATOM 287 OD1 ASP A 36 12.492 14.660 -0.169 1.00 0.00 O
289
+ ATOM 288 OD2 ASP A 36 10.926 14.607 -1.703 1.00 0.00 O
290
+ ATOM 289 N SER A 37 11.423 11.630 -3.760 1.00 0.00 N
291
+ ATOM 290 CA SER A 37 10.079 11.169 -4.095 1.00 0.00 C
292
+ ATOM 291 C SER A 37 9.934 9.669 -3.864 1.00 0.00 C
293
+ ATOM 292 CB SER A 37 9.746 11.503 -5.550 1.00 0.00 C
294
+ ATOM 293 O SER A 37 8.822 9.139 -3.868 1.00 0.00 O
295
+ ATOM 294 OG SER A 37 10.668 10.887 -6.432 1.00 0.00 O
296
+ ATOM 295 N SER A 38 11.021 8.950 -3.625 1.00 0.00 N
297
+ ATOM 296 CA SER A 38 10.953 7.502 -3.462 1.00 0.00 C
298
+ ATOM 297 C SER A 38 10.881 7.114 -1.988 1.00 0.00 C
299
+ ATOM 298 CB SER A 38 12.160 6.829 -4.116 1.00 0.00 C
300
+ ATOM 299 O SER A 38 10.727 5.936 -1.657 1.00 0.00 O
301
+ ATOM 300 OG SER A 38 13.356 7.178 -3.441 1.00 0.00 O
302
+ ATOM 301 N ILE A 39 10.997 8.052 -1.106 1.00 0.00 N
303
+ ATOM 302 CA ILE A 39 11.114 7.768 0.320 1.00 0.00 C
304
+ ATOM 303 C ILE A 39 9.742 7.870 0.982 1.00 0.00 C
305
+ ATOM 304 CB ILE A 39 12.113 8.727 1.007 1.00 0.00 C
306
+ ATOM 305 O ILE A 39 9.012 8.840 0.766 1.00 0.00 O
307
+ ATOM 306 CG1 ILE A 39 13.515 8.556 0.411 1.00 0.00 C
308
+ ATOM 307 CG2 ILE A 39 12.130 8.495 2.521 1.00 0.00 C
309
+ ATOM 308 CD1 ILE A 39 14.486 9.668 0.781 1.00 0.00 C
310
+ ATOM 309 N SER A 40 9.387 6.913 1.712 1.00 0.00 N
311
+ ATOM 310 CA SER A 40 8.212 6.919 2.576 1.00 0.00 C
312
+ ATOM 311 C SER A 40 8.597 6.693 4.035 1.00 0.00 C
313
+ ATOM 312 CB SER A 40 7.213 5.850 2.133 1.00 0.00 C
314
+ ATOM 313 O SER A 40 9.575 6.002 4.324 1.00 0.00 O
315
+ ATOM 314 OG SER A 40 7.809 4.564 2.156 1.00 0.00 O
316
+ ATOM 315 N ILE A 41 7.841 7.304 4.897 1.00 0.00 N
317
+ ATOM 316 CA ILE A 41 8.137 7.206 6.322 1.00 0.00 C
318
+ ATOM 317 C ILE A 41 6.847 6.964 7.102 1.00 0.00 C
319
+ ATOM 318 CB ILE A 41 8.847 8.478 6.841 1.00 0.00 C
320
+ ATOM 319 O ILE A 41 5.887 7.731 6.981 1.00 0.00 O
321
+ ATOM 320 CG1 ILE A 41 10.137 8.729 6.052 1.00 0.00 C
322
+ ATOM 321 CG2 ILE A 41 9.134 8.362 8.340 1.00 0.00 C
323
+ ATOM 322 CD1 ILE A 41 10.805 10.061 6.365 1.00 0.00 C
324
+ ATOM 323 N ALA A 42 6.892 5.908 7.909 1.00 0.00 N
325
+ ATOM 324 CA ALA A 42 5.803 5.595 8.830 1.00 0.00 C
326
+ ATOM 325 C ALA A 42 6.230 5.812 10.279 1.00 0.00 C
327
+ ATOM 326 CB ALA A 42 5.330 4.158 8.627 1.00 0.00 C
328
+ ATOM 327 O ALA A 42 7.370 5.517 10.648 1.00 0.00 O
329
+ ATOM 328 N LEU A 43 5.339 6.405 10.993 1.00 0.00 N
330
+ ATOM 329 CA LEU A 43 5.505 6.537 12.437 1.00 0.00 C
331
+ ATOM 330 C LEU A 43 4.453 5.722 13.182 1.00 0.00 C
332
+ ATOM 331 CB LEU A 43 5.420 8.006 12.855 1.00 0.00 C
333
+ ATOM 332 O LEU A 43 3.264 6.046 13.134 1.00 0.00 O
334
+ ATOM 333 CG LEU A 43 5.611 8.300 14.344 1.00 0.00 C
335
+ ATOM 334 CD1 LEU A 43 7.019 7.914 14.785 1.00 0.00 C
336
+ ATOM 335 CD2 LEU A 43 5.336 9.771 14.639 1.00 0.00 C
337
+ ATOM 336 N GLN A 44 4.942 4.662 13.781 1.00 0.00 N
338
+ ATOM 337 CA GLN A 44 4.055 3.781 14.532 1.00 0.00 C
339
+ ATOM 338 C GLN A 44 4.269 3.938 16.035 1.00 0.00 C
340
+ ATOM 339 CB GLN A 44 4.268 2.324 14.120 1.00 0.00 C
341
+ ATOM 340 O GLN A 44 5.357 3.663 16.544 1.00 0.00 O
342
+ ATOM 341 CG GLN A 44 3.966 2.048 12.653 1.00 0.00 C
343
+ ATOM 342 CD GLN A 44 4.191 0.599 12.269 1.00 0.00 C
344
+ ATOM 343 NE2 GLN A 44 4.414 0.354 10.982 1.00 0.00 N
345
+ ATOM 344 OE1 GLN A 44 4.167 -0.295 13.122 1.00 0.00 O
346
+ ATOM 345 N GLN A 45 3.271 4.359 16.589 1.00 0.00 N
347
+ ATOM 346 CA GLN A 45 3.318 4.503 18.041 1.00 0.00 C
348
+ ATOM 347 C GLN A 45 2.719 3.285 18.735 1.00 0.00 C
349
+ ATOM 348 CB GLN A 45 2.584 5.771 18.478 1.00 0.00 C
350
+ ATOM 349 O GLN A 45 1.547 2.961 18.531 1.00 0.00 O
351
+ ATOM 350 CG GLN A 45 3.153 7.049 17.877 1.00 0.00 C
352
+ ATOM 351 CD GLN A 45 2.529 8.303 18.463 1.00 0.00 C
353
+ ATOM 352 NE2 GLN A 45 2.061 9.193 17.595 1.00 0.00 N
354
+ ATOM 353 OE1 GLN A 45 2.467 8.468 19.685 1.00 0.00 O
355
+ ATOM 354 N ILE A 46 3.612 2.620 19.495 1.00 0.00 N
356
+ ATOM 355 CA ILE A 46 3.266 1.322 20.063 1.00 0.00 C
357
+ ATOM 356 C ILE A 46 3.098 1.447 21.576 1.00 0.00 C
358
+ ATOM 357 CB ILE A 46 4.332 0.255 19.728 1.00 0.00 C
359
+ ATOM 358 O ILE A 46 3.983 1.965 22.264 1.00 0.00 O
360
+ ATOM 359 CG1 ILE A 46 4.592 0.216 18.218 1.00 0.00 C
361
+ ATOM 360 CG2 ILE A 46 3.902 -1.120 20.246 1.00 0.00 C
362
+ ATOM 361 CD1 ILE A 46 3.390 -0.225 17.394 1.00 0.00 C
363
+ ATOM 362 N GLN A 47 1.915 0.972 22.000 1.00 0.00 N
364
+ ATOM 363 CA GLN A 47 1.714 0.958 23.445 1.00 0.00 C
365
+ ATOM 364 C GLN A 47 2.707 0.022 24.130 1.00 0.00 C
366
+ ATOM 365 CB GLN A 47 0.282 0.543 23.784 1.00 0.00 C
367
+ ATOM 366 O GLN A 47 3.091 -1.004 23.564 1.00 0.00 O
368
+ ATOM 367 CG GLN A 47 -0.779 1.488 23.235 1.00 0.00 C
369
+ ATOM 368 CD GLN A 47 -0.686 2.882 23.827 1.00 0.00 C
370
+ ATOM 369 NE2 GLN A 47 -0.960 3.892 23.010 1.00 0.00 N
371
+ ATOM 370 OE1 GLN A 47 -0.370 3.049 25.009 1.00 0.00 O
372
+ ATOM 371 N PRO A 48 3.065 0.356 25.324 1.00 0.00 N
373
+ ATOM 372 CA PRO A 48 4.066 -0.439 26.040 1.00 0.00 C
374
+ ATOM 373 C PRO A 48 3.672 -1.909 26.164 1.00 0.00 C
375
+ ATOM 374 CB PRO A 48 4.128 0.227 27.416 1.00 0.00 C
376
+ ATOM 375 O PRO A 48 4.529 -2.791 26.065 1.00 0.00 O
377
+ ATOM 376 CG PRO A 48 3.778 1.659 27.163 1.00 0.00 C
378
+ ATOM 377 CD PRO A 48 2.738 1.711 26.080 1.00 0.00 C
379
+ ATOM 378 N GLU A 49 2.434 -2.193 26.330 1.00 0.00 N
380
+ ATOM 379 CA GLU A 49 1.986 -3.569 26.524 1.00 0.00 C
381
+ ATOM 380 C GLU A 49 2.109 -4.376 25.235 1.00 0.00 C
382
+ ATOM 381 CB GLU A 49 0.541 -3.599 27.027 1.00 0.00 C
383
+ ATOM 382 O GLU A 49 2.111 -5.609 25.267 1.00 0.00 O
384
+ ATOM 383 CG GLU A 49 0.334 -2.873 28.349 1.00 0.00 C
385
+ ATOM 384 CD GLU A 49 0.203 -1.366 28.192 1.00 0.00 C
386
+ ATOM 385 OE1 GLU A 49 -0.006 -0.891 27.052 1.00 0.00 O
387
+ ATOM 386 OE2 GLU A 49 0.311 -0.655 29.215 1.00 0.00 O
388
+ ATOM 387 N SER A 50 2.211 -3.707 24.123 1.00 0.00 N
389
+ ATOM 388 CA SER A 50 2.274 -4.385 22.832 1.00 0.00 C
390
+ ATOM 389 C SER A 50 3.709 -4.478 22.326 1.00 0.00 C
391
+ ATOM 390 CB SER A 50 1.407 -3.658 21.802 1.00 0.00 C
392
+ ATOM 391 O SER A 50 3.971 -5.104 21.296 1.00 0.00 O
393
+ ATOM 392 OG SER A 50 0.042 -3.689 22.183 1.00 0.00 O
394
+ ATOM 393 N TRP A 51 4.671 -3.926 23.018 1.00 0.00 N
395
+ ATOM 394 CA TRP A 51 6.034 -3.818 22.508 1.00 0.00 C
396
+ ATOM 395 C TRP A 51 6.699 -5.188 22.436 1.00 0.00 C
397
+ ATOM 396 CB TRP A 51 6.864 -2.879 23.387 1.00 0.00 C
398
+ ATOM 397 O TRP A 51 7.406 -5.493 21.472 1.00 0.00 O
399
+ ATOM 398 CG TRP A 51 8.251 -2.631 22.874 1.00 0.00 C
400
+ ATOM 399 CD1 TRP A 51 9.395 -3.280 23.246 1.00 0.00 C
401
+ ATOM 400 CD2 TRP A 51 8.640 -1.661 21.897 1.00 0.00 C
402
+ ATOM 401 CE2 TRP A 51 10.036 -1.778 21.723 1.00 0.00 C
403
+ ATOM 402 CE3 TRP A 51 7.941 -0.703 21.149 1.00 0.00 C
404
+ ATOM 403 NE1 TRP A 51 10.472 -2.772 22.557 1.00 0.00 N
405
+ ATOM 404 CH2 TRP A 51 10.041 -0.042 20.113 1.00 0.00 C
406
+ ATOM 405 CZ2 TRP A 51 10.748 -0.971 20.833 1.00 0.00 C
407
+ ATOM 406 CZ3 TRP A 51 8.651 0.099 20.263 1.00 0.00 C
408
+ ATOM 407 N GLN A 52 6.390 -6.012 23.437 1.00 0.00 N
409
+ ATOM 408 CA GLN A 52 7.004 -7.335 23.428 1.00 0.00 C
410
+ ATOM 409 C GLN A 52 6.630 -8.107 22.166 1.00 0.00 C
411
+ ATOM 410 CB GLN A 52 6.592 -8.128 24.669 1.00 0.00 C
412
+ ATOM 411 O GLN A 52 7.464 -8.811 21.592 1.00 0.00 O
413
+ ATOM 412 CG GLN A 52 7.330 -9.449 24.828 1.00 0.00 C
414
+ ATOM 413 CD GLN A 52 8.822 -9.268 25.038 1.00 0.00 C
415
+ ATOM 414 NE2 GLN A 52 9.622 -9.955 24.230 1.00 0.00 N
416
+ ATOM 415 OE1 GLN A 52 9.251 -8.517 25.919 1.00 0.00 O
417
+ ATOM 416 N ALA A 53 5.420 -7.983 21.765 1.00 0.00 N
418
+ ATOM 417 CA ALA A 53 4.974 -8.673 20.557 1.00 0.00 C
419
+ ATOM 418 C ALA A 53 5.713 -8.156 19.326 1.00 0.00 C
420
+ ATOM 419 CB ALA A 53 3.467 -8.509 20.377 1.00 0.00 C
421
+ ATOM 420 O ALA A 53 6.102 -8.936 18.455 1.00 0.00 O
422
+ ATOM 421 N ILE A 54 5.976 -6.881 19.286 1.00 0.00 N
423
+ ATOM 422 CA ILE A 54 6.694 -6.269 18.173 1.00 0.00 C
424
+ ATOM 423 C ILE A 54 8.150 -6.728 18.182 1.00 0.00 C
425
+ ATOM 424 CB ILE A 54 6.620 -4.726 18.234 1.00 0.00 C
426
+ ATOM 425 O ILE A 54 8.710 -7.055 17.132 1.00 0.00 O
427
+ ATOM 426 CG1 ILE A 54 5.168 -4.256 18.090 1.00 0.00 C
428
+ ATOM 427 CG2 ILE A 54 7.508 -4.099 17.155 1.00 0.00 C
429
+ ATOM 428 CD1 ILE A 54 4.544 -4.574 16.737 1.00 0.00 C
430
+ ATOM 429 N TRP A 55 8.693 -6.768 19.332 1.00 0.00 N
431
+ ATOM 430 CA TRP A 55 10.065 -7.248 19.459 1.00 0.00 C
432
+ ATOM 431 C TRP A 55 10.191 -8.680 18.952 1.00 0.00 C
433
+ ATOM 432 CB TRP A 55 10.531 -7.167 20.915 1.00 0.00 C
434
+ ATOM 433 O TRP A 55 11.055 -8.979 18.124 1.00 0.00 O
435
+ ATOM 434 CG TRP A 55 11.891 -7.751 21.153 1.00 0.00 C
436
+ ATOM 435 CD1 TRP A 55 12.182 -9.034 21.528 1.00 0.00 C
437
+ ATOM 436 CD2 TRP A 55 13.145 -7.072 21.038 1.00 0.00 C
438
+ ATOM 437 CE2 TRP A 55 14.156 -8.006 21.357 1.00 0.00 C
439
+ ATOM 438 CE3 TRP A 55 13.513 -5.765 20.695 1.00 0.00 C
440
+ ATOM 439 NE1 TRP A 55 13.543 -9.194 21.652 1.00 0.00 N
441
+ ATOM 440 CH2 TRP A 55 15.845 -6.386 21.003 1.00 0.00 C
442
+ ATOM 441 CZ2 TRP A 55 15.513 -7.671 21.342 1.00 0.00 C
443
+ ATOM 442 CZ3 TRP A 55 14.863 -5.433 20.681 1.00 0.00 C
444
+ ATOM 443 N ASP A 56 9.362 -9.535 19.408 1.00 0.00 N
445
+ ATOM 444 CA ASP A 56 9.438 -10.952 19.064 1.00 0.00 C
446
+ ATOM 445 C ASP A 56 9.179 -11.171 17.575 1.00 0.00 C
447
+ ATOM 446 CB ASP A 56 8.441 -11.760 19.896 1.00 0.00 C
448
+ ATOM 447 O ASP A 56 9.829 -12.006 16.943 1.00 0.00 O
449
+ ATOM 448 CG ASP A 56 8.826 -11.848 21.363 1.00 0.00 C
450
+ ATOM 449 OD1 ASP A 56 10.001 -11.588 21.702 1.00 0.00 O
451
+ ATOM 450 OD2 ASP A 56 7.947 -12.182 22.186 1.00 0.00 O
452
+ ATOM 451 N ALA A 57 8.307 -10.452 16.997 1.00 0.00 N
453
+ ATOM 452 CA ALA A 57 7.848 -10.717 15.636 1.00 0.00 C
454
+ ATOM 453 C ALA A 57 8.718 -9.993 14.613 1.00 0.00 C
455
+ ATOM 454 CB ALA A 57 6.387 -10.300 15.477 1.00 0.00 C
456
+ ATOM 455 O ALA A 57 8.917 -10.484 13.499 1.00 0.00 O
457
+ ATOM 456 N GLU A 58 9.342 -8.854 14.992 1.00 0.00 N
458
+ ATOM 457 CA GLU A 58 9.908 -8.010 13.944 1.00 0.00 C
459
+ ATOM 458 C GLU A 58 11.379 -7.706 14.215 1.00 0.00 C
460
+ ATOM 459 CB GLU A 58 9.116 -6.706 13.818 1.00 0.00 C
461
+ ATOM 460 O GLU A 58 12.184 -7.630 13.285 1.00 0.00 O
462
+ ATOM 461 CG GLU A 58 7.666 -6.905 13.399 1.00 0.00 C
463
+ ATOM 462 CD GLU A 58 6.913 -5.599 13.203 1.00 0.00 C
464
+ ATOM 463 OE1 GLU A 58 7.561 -4.557 12.951 1.00 0.00 O
465
+ ATOM 464 OE2 GLU A 58 5.667 -5.616 13.303 1.00 0.00 O
466
+ ATOM 465 N ILE A 59 11.788 -7.515 15.496 1.00 0.00 N
467
+ ATOM 466 CA ILE A 59 13.128 -7.015 15.780 1.00 0.00 C
468
+ ATOM 467 C ILE A 59 14.060 -8.184 16.095 1.00 0.00 C
469
+ ATOM 468 CB ILE A 59 13.120 -6.006 16.951 1.00 0.00 C
470
+ ATOM 469 O ILE A 59 15.127 -8.315 15.489 1.00 0.00 O
471
+ ATOM 470 CG1 ILE A 59 12.171 -4.842 16.646 1.00 0.00 C
472
+ ATOM 471 CG2 ILE A 59 14.536 -5.499 17.237 1.00 0.00 C
473
+ ATOM 472 CD1 ILE A 59 11.944 -3.903 17.823 1.00 0.00 C
474
+ ATOM 473 N ALA A 60 13.644 -9.043 16.967 1.00 0.00 N
475
+ ATOM 474 CA ALA A 60 14.480 -10.153 17.414 1.00 0.00 C
476
+ ATOM 475 C ALA A 60 14.918 -11.020 16.236 1.00 0.00 C
477
+ ATOM 476 CB ALA A 60 13.735 -10.999 18.444 1.00 0.00 C
478
+ ATOM 477 O ALA A 60 16.085 -11.406 16.142 1.00 0.00 O
479
+ ATOM 478 N PRO A 61 14.001 -11.280 15.267 1.00 0.00 N
480
+ ATOM 479 CA PRO A 61 14.419 -12.132 14.152 1.00 0.00 C
481
+ ATOM 480 C PRO A 61 15.440 -11.452 13.241 1.00 0.00 C
482
+ ATOM 481 CB PRO A 61 13.112 -12.400 13.402 1.00 0.00 C
483
+ ATOM 482 O PRO A 61 16.124 -12.125 12.465 1.00 0.00 O
484
+ ATOM 483 CG PRO A 61 12.039 -12.217 14.428 1.00 0.00 C
485
+ ATOM 484 CD PRO A 61 12.461 -11.125 15.368 1.00 0.00 C
486
+ ATOM 485 N GLN A 62 15.590 -10.170 13.358 1.00 0.00 N
487
+ ATOM 486 CA GLN A 62 16.482 -9.420 12.481 1.00 0.00 C
488
+ ATOM 487 C GLN A 62 17.734 -8.966 13.226 1.00 0.00 C
489
+ ATOM 488 CB GLN A 62 15.759 -8.211 11.885 1.00 0.00 C
490
+ ATOM 489 O GLN A 62 18.425 -8.043 12.787 1.00 0.00 O
491
+ ATOM 490 CG GLN A 62 14.547 -8.576 11.038 1.00 0.00 C
492
+ ATOM 491 CD GLN A 62 13.819 -7.358 10.499 1.00 0.00 C
493
+ ATOM 492 NE2 GLN A 62 12.715 -7.590 9.798 1.00 0.00 N
494
+ ATOM 493 OE1 GLN A 62 14.244 -6.219 10.713 1.00 0.00 O
495
+ ATOM 494 N MET A 63 17.988 -9.529 14.349 1.00 0.00 N
496
+ ATOM 495 CA MET A 63 19.064 -9.077 15.226 1.00 0.00 C
497
+ ATOM 496 C MET A 63 20.386 -8.997 14.470 1.00 0.00 C
498
+ ATOM 497 CB MET A 63 19.206 -10.011 16.429 1.00 0.00 C
499
+ ATOM 498 O MET A 63 21.161 -8.060 14.664 1.00 0.00 O
500
+ ATOM 499 CG MET A 63 20.087 -9.455 17.537 1.00 0.00 C
501
+ ATOM 500 SD MET A 63 19.431 -7.891 18.239 1.00 0.00 S
502
+ ATOM 501 CE MET A 63 17.950 -8.515 19.080 1.00 0.00 C
503
+ ATOM 502 N GLU A 64 20.566 -9.939 13.521 1.00 0.00 N
504
+ ATOM 503 CA GLU A 64 21.828 -9.976 12.789 1.00 0.00 C
505
+ ATOM 504 C GLU A 64 21.880 -8.884 11.724 1.00 0.00 C
506
+ ATOM 505 CB GLU A 64 22.037 -11.349 12.144 1.00 0.00 C
507
+ ATOM 506 O GLU A 64 22.963 -8.461 11.313 1.00 0.00 O
508
+ ATOM 507 CG GLU A 64 22.261 -12.471 13.147 1.00 0.00 C
509
+ ATOM 508 CD GLU A 64 22.710 -13.772 12.501 1.00 0.00 C
510
+ ATOM 509 OE1 GLU A 64 22.709 -13.862 11.252 1.00 0.00 O
511
+ ATOM 510 OE2 GLU A 64 23.063 -14.710 13.250 1.00 0.00 O
512
+ ATOM 511 N ALA A 65 20.715 -8.428 11.329 1.00 0.00 N
513
+ ATOM 512 CA ALA A 65 20.657 -7.407 10.286 1.00 0.00 C
514
+ ATOM 513 C ALA A 65 20.688 -6.005 10.888 1.00 0.00 C
515
+ ATOM 514 CB ALA A 65 19.403 -7.589 9.433 1.00 0.00 C
516
+ ATOM 515 O ALA A 65 20.668 -5.009 10.160 1.00 0.00 O
517
+ ATOM 516 N LEU A 66 20.733 -5.923 12.200 1.00 0.00 N
518
+ ATOM 517 CA LEU A 66 20.743 -4.607 12.827 1.00 0.00 C
519
+ ATOM 518 C LEU A 66 22.085 -3.913 12.615 1.00 0.00 C
520
+ ATOM 519 CB LEU A 66 20.446 -4.724 14.325 1.00 0.00 C
521
+ ATOM 520 O LEU A 66 23.139 -4.500 12.871 1.00 0.00 O
522
+ ATOM 521 CG LEU A 66 19.045 -5.203 14.702 1.00 0.00 C
523
+ ATOM 522 CD1 LEU A 66 18.902 -5.282 16.219 1.00 0.00 C
524
+ ATOM 523 CD2 LEU A 66 17.986 -4.282 14.108 1.00 0.00 C
525
+ ATOM 524 N ILE A 67 22.032 -2.732 12.157 1.00 0.00 N
526
+ ATOM 525 CA ILE A 67 23.252 -1.945 12.027 1.00 0.00 C
527
+ ATOM 526 C ILE A 67 23.470 -1.117 13.292 1.00 0.00 C
528
+ ATOM 527 CB ILE A 67 23.202 -1.026 10.786 1.00 0.00 C
529
+ ATOM 528 O ILE A 67 24.522 -0.497 13.462 1.00 0.00 O
530
+ ATOM 529 CG1 ILE A 67 21.995 -0.084 10.867 1.00 0.00 C
531
+ ATOM 530 CG2 ILE A 67 23.165 -1.856 9.500 1.00 0.00 C
532
+ ATOM 531 CD1 ILE A 67 22.019 1.041 9.842 1.00 0.00 C
533
+ ATOM 532 N LYS A 68 22.549 -1.061 14.143 1.00 0.00 N
534
+ ATOM 533 CA LYS A 68 22.633 -0.584 15.520 1.00 0.00 C
535
+ ATOM 534 C LYS A 68 21.781 -1.441 16.452 1.00 0.00 C
536
+ ATOM 535 CB LYS A 68 22.199 0.879 15.609 1.00 0.00 C
537
+ ATOM 536 O LYS A 68 20.558 -1.497 16.307 1.00 0.00 O
538
+ ATOM 537 CG LYS A 68 22.317 1.476 17.004 1.00 0.00 C
539
+ ATOM 538 CD LYS A 68 21.961 2.958 17.011 1.00 0.00 C
540
+ ATOM 539 CE LYS A 68 22.010 3.539 18.417 1.00 0.00 C
541
+ ATOM 540 NZ LYS A 68 23.405 3.582 18.948 1.00 0.00 N
542
+ ATOM 541 N LYS A 69 22.421 -1.990 17.284 1.00 0.00 N
543
+ ATOM 542 CA LYS A 69 21.734 -2.814 18.274 1.00 0.00 C
544
+ ATOM 543 C LYS A 69 21.337 -1.989 19.495 1.00 0.00 C
545
+ ATOM 544 CB LYS A 69 22.616 -3.989 18.700 1.00 0.00 C
546
+ ATOM 545 O LYS A 69 22.021 -1.028 19.851 1.00 0.00 O
547
+ ATOM 546 CG LYS A 69 22.890 -4.992 17.589 1.00 0.00 C
548
+ ATOM 547 CD LYS A 69 23.719 -6.168 18.089 1.00 0.00 C
549
+ ATOM 548 CE LYS A 69 23.977 -7.181 16.983 1.00 0.00 C
550
+ ATOM 549 NZ LYS A 69 24.788 -8.338 17.469 1.00 0.00 N
551
+ ATOM 550 N PRO A 70 20.193 -2.241 20.053 1.00 0.00 N
552
+ ATOM 551 CA PRO A 70 19.860 -1.537 21.294 1.00 0.00 C
553
+ ATOM 552 C PRO A 70 20.804 -1.888 22.442 1.00 0.00 C
554
+ ATOM 553 CB PRO A 70 18.435 -2.008 21.595 1.00 0.00 C
555
+ ATOM 554 O PRO A 70 21.365 -2.986 22.472 1.00 0.00 O
556
+ ATOM 555 CG PRO A 70 18.339 -3.360 20.966 1.00 0.00 C
557
+ ATOM 556 CD PRO A 70 19.222 -3.385 19.752 1.00 0.00 C
558
+ ATOM 557 N GLY A 71 21.199 -0.912 23.276 1.00 0.00 N
559
+ ATOM 558 CA GLY A 71 22.091 -1.139 24.402 1.00 0.00 C
560
+ ATOM 559 C GLY A 71 21.464 -1.978 25.500 1.00 0.00 C
561
+ ATOM 560 O GLY A 71 22.072 -2.189 26.551 1.00 0.00 O
562
+ ATOM 561 N TYR A 72 20.162 -2.270 25.421 1.00 0.00 N
563
+ ATOM 562 CA TYR A 72 19.534 -3.138 26.411 1.00 0.00 C
564
+ ATOM 563 C TYR A 72 19.337 -4.544 25.858 1.00 0.00 C
565
+ ATOM 564 CB TYR A 72 18.189 -2.560 26.859 1.00 0.00 C
566
+ ATOM 565 O TYR A 72 19.243 -4.732 24.643 1.00 0.00 O
567
+ ATOM 566 CG TYR A 72 17.212 -2.349 25.727 1.00 0.00 C
568
+ ATOM 567 CD1 TYR A 72 17.185 -1.150 25.018 1.00 0.00 C
569
+ ATOM 568 CD2 TYR A 72 16.315 -3.348 25.365 1.00 0.00 C
570
+ ATOM 569 CE1 TYR A 72 16.286 -0.951 23.975 1.00 0.00 C
571
+ ATOM 570 CE2 TYR A 72 15.411 -3.160 24.323 1.00 0.00 C
572
+ ATOM 571 OH TYR A 72 14.513 -1.768 22.605 1.00 0.00 O
573
+ ATOM 572 CZ TYR A 72 15.405 -1.960 23.636 1.00 0.00 C
574
+ ATOM 573 N SER A 73 19.834 -5.617 26.417 1.00 0.00 N
575
+ ATOM 574 CA SER A 73 19.493 -7.027 26.259 1.00 0.00 C
576
+ ATOM 575 C SER A 73 18.036 -7.287 26.625 1.00 0.00 C
577
+ ATOM 576 CB SER A 73 20.407 -7.899 27.120 1.00 0.00 C
578
+ ATOM 577 O SER A 73 17.576 -6.880 27.695 1.00 0.00 O
579
+ ATOM 578 OG SER A 73 19.678 -8.962 27.711 1.00 0.00 O
580
+ ATOM 579 N MET A 74 17.047 -7.081 25.730 1.00 0.00 N
581
+ ATOM 580 CA MET A 74 15.759 -7.693 26.040 1.00 0.00 C
582
+ ATOM 581 C MET A 74 15.897 -9.203 26.197 1.00 0.00 C
583
+ ATOM 582 CB MET A 74 14.734 -7.372 24.950 1.00 0.00 C
584
+ ATOM 583 O MET A 74 16.446 -9.874 25.321 1.00 0.00 O
585
+ ATOM 584 CG MET A 74 14.293 -5.917 24.933 1.00 0.00 C
586
+ ATOM 585 SD MET A 74 12.481 -5.733 24.717 1.00 0.00 S
587
+ ATOM 586 CE MET A 74 12.325 -6.143 22.956 1.00 0.00 C
588
+ ATOM 587 N ASN A 75 16.469 -9.691 27.119 1.00 0.00 N
589
+ ATOM 588 CA ASN A 75 16.428 -11.110 27.451 1.00 0.00 C
590
+ ATOM 589 C ASN A 75 15.175 -11.781 26.895 1.00 0.00 C
591
+ ATOM 590 CB ASN A 75 16.509 -11.310 28.966 1.00 0.00 C
592
+ ATOM 591 O ASN A 75 14.056 -11.355 27.188 1.00 0.00 O
593
+ ATOM 592 CG ASN A 75 17.911 -11.108 29.507 1.00 0.00 C
594
+ ATOM 593 ND2 ASN A 75 18.014 -10.854 30.807 1.00 0.00 N
595
+ ATOM 594 OD1 ASN A 75 18.893 -11.180 28.764 1.00 0.00 O
596
+ ATOM 595 N ALA A 76 15.116 -12.080 25.620 1.00 0.00 N
597
+ ATOM 596 CA ALA A 76 14.337 -13.103 24.928 1.00 0.00 C
598
+ ATOM 597 C ALA A 76 14.285 -14.395 25.740 1.00 0.00 C
599
+ ATOM 598 CB ALA A 76 14.921 -13.372 23.543 1.00 0.00 C
600
+ ATOM 599 O ALA A 76 15.325 -14.942 26.114 1.00 0.00 O
601
+ ATOM 600 OXT ALA A 76 13.003 -14.541 25.691 1.00 0.00 O
602
+ TER 601 ALA A 76
603
+ ATOM 602 N PRO B 1 13.145 3.383 20.703 1.00 0.00 N
604
+ ATOM 603 CA PRO B 1 12.565 3.302 19.360 1.00 0.00 C
605
+ ATOM 604 C PRO B 1 13.344 2.366 18.437 1.00 0.00 C
606
+ ATOM 605 CB PRO B 1 12.633 4.746 18.858 1.00 0.00 C
607
+ ATOM 606 O PRO B 1 14.543 2.156 18.635 1.00 0.00 O
608
+ ATOM 607 CG PRO B 1 12.842 5.568 20.088 1.00 0.00 C
609
+ ATOM 608 CD PRO B 1 13.551 4.726 21.110 1.00 0.00 C
610
+ ATOM 609 N HIS B 2 12.611 1.798 17.538 1.00 0.00 N
611
+ ATOM 610 CA HIS B 2 13.185 0.957 16.492 1.00 0.00 C
612
+ ATOM 611 C HIS B 2 12.933 1.550 15.109 1.00 0.00 C
613
+ ATOM 612 CB HIS B 2 12.614 -0.459 16.568 1.00 0.00 C
614
+ ATOM 613 O HIS B 2 11.790 1.853 14.758 1.00 0.00 O
615
+ ATOM 614 CG HIS B 2 13.098 -1.361 15.479 1.00 0.00 C
616
+ ATOM 615 CD2 HIS B 2 12.454 -1.900 14.418 1.00 0.00 C
617
+ ATOM 616 ND1 HIS B 2 14.399 -1.810 15.409 1.00 0.00 N
618
+ ATOM 617 CE1 HIS B 2 14.534 -2.588 14.347 1.00 0.00 C
619
+ ATOM 618 NE2 HIS B 2 13.368 -2.658 13.728 1.00 0.00 N
620
+ ATOM 619 N ILE B 3 14.007 1.632 14.365 1.00 0.00 N
621
+ ATOM 620 CA ILE B 3 13.936 2.146 13.001 1.00 0.00 C
622
+ ATOM 621 C ILE B 3 14.251 1.026 12.012 1.00 0.00 C
623
+ ATOM 622 CB ILE B 3 14.902 3.332 12.793 1.00 0.00 C
624
+ ATOM 623 O ILE B 3 15.327 0.425 12.067 1.00 0.00 O
625
+ ATOM 624 CG1 ILE B 3 14.583 4.461 13.781 1.00 0.00 C
626
+ ATOM 625 CG2 ILE B 3 14.837 3.835 11.348 1.00 0.00 C
627
+ ATOM 626 CD1 ILE B 3 15.265 4.311 15.133 1.00 0.00 C
628
+ ATOM 627 N ASP B 4 13.268 0.735 11.198 1.00 0.00 N
629
+ ATOM 628 CA ASP B 4 13.460 -0.223 10.114 1.00 0.00 C
630
+ ATOM 629 C ASP B 4 13.613 0.489 8.772 1.00 0.00 C
631
+ ATOM 630 CB ASP B 4 12.291 -1.209 10.056 1.00 0.00 C
632
+ ATOM 631 O ASP B 4 12.686 1.157 8.308 1.00 0.00 O
633
+ ATOM 632 CG ASP B 4 12.310 -2.220 11.188 1.00 0.00 C
634
+ ATOM 633 OD1 ASP B 4 13.294 -2.980 11.311 1.00 0.00 O
635
+ ATOM 634 OD2 ASP B 4 11.330 -2.259 11.964 1.00 0.00 O
636
+ ATOM 635 N ILE B 5 14.814 0.363 8.200 1.00 0.00 N
637
+ ATOM 636 CA ILE B 5 15.080 0.930 6.881 1.00 0.00 C
638
+ ATOM 637 C ILE B 5 15.031 -0.173 5.826 1.00 0.00 C
639
+ ATOM 638 CB ILE B 5 16.445 1.650 6.840 1.00 0.00 C
640
+ ATOM 639 O ILE B 5 15.829 -1.113 5.865 1.00 0.00 O
641
+ ATOM 640 CG1 ILE B 5 16.534 2.691 7.964 1.00 0.00 C
642
+ ATOM 641 CG2 ILE B 5 16.672 2.301 5.472 1.00 0.00 C
643
+ ATOM 642 CD1 ILE B 5 17.939 3.224 8.204 1.00 0.00 C
644
+ ATOM 643 N LYS B 6 14.094 -0.031 4.931 1.00 0.00 N
645
+ ATOM 644 CA LYS B 6 14.010 -0.937 3.789 1.00 0.00 C
646
+ ATOM 645 C LYS B 6 14.396 -0.228 2.494 1.00 0.00 C
647
+ ATOM 646 CB LYS B 6 12.601 -1.518 3.667 1.00 0.00 C
648
+ ATOM 647 O LYS B 6 13.824 0.812 2.155 1.00 0.00 O
649
+ ATOM 648 CG LYS B 6 12.164 -2.341 4.871 1.00 0.00 C
650
+ ATOM 649 CD LYS B 6 10.742 -2.862 4.706 1.00 0.00 C
651
+ ATOM 650 CE LYS B 6 10.284 -3.639 5.933 1.00 0.00 C
652
+ ATOM 651 NZ LYS B 6 10.057 -2.741 7.105 1.00 0.00 N
653
+ ATOM 652 N CYS B 7 15.294 -0.783 1.878 1.00 0.00 N
654
+ ATOM 653 CA CYS B 7 15.744 -0.182 0.628 1.00 0.00 C
655
+ ATOM 654 C CYS B 7 16.181 -1.252 -0.366 1.00 0.00 C
656
+ ATOM 655 CB CYS B 7 16.898 0.788 0.885 1.00 0.00 C
657
+ ATOM 656 O CYS B 7 16.286 -2.428 -0.012 1.00 0.00 O
658
+ ATOM 657 SG CYS B 7 18.403 -0.012 1.484 1.00 0.00 S
659
+ ATOM 658 N PHE B 8 16.329 -0.784 -1.597 1.00 0.00 N
660
+ ATOM 659 CA PHE B 8 16.967 -1.668 -2.567 1.00 0.00 C
661
+ ATOM 660 C PHE B 8 18.429 -1.903 -2.206 1.00 0.00 C
662
+ ATOM 661 CB PHE B 8 16.863 -1.083 -3.979 1.00 0.00 C
663
+ ATOM 662 O PHE B 8 19.039 -1.092 -1.506 1.00 0.00 O
664
+ ATOM 663 CG PHE B 8 15.454 -1.021 -4.507 1.00 0.00 C
665
+ ATOM 664 CD1 PHE B 8 14.665 -2.163 -4.558 1.00 0.00 C
666
+ ATOM 665 CD2 PHE B 8 14.921 0.181 -4.954 1.00 0.00 C
667
+ ATOM 666 CE1 PHE B 8 13.362 -2.109 -5.046 1.00 0.00 C
668
+ ATOM 667 CE2 PHE B 8 13.619 0.243 -5.444 1.00 0.00 C
669
+ ATOM 668 CZ PHE B 8 12.842 -0.903 -5.490 1.00 0.00 C
670
+ ATOM 669 N PRO B 9 18.895 -3.077 -2.671 1.00 0.00 N
671
+ ATOM 670 CA PRO B 9 20.283 -3.392 -2.324 1.00 0.00 C
672
+ ATOM 671 C PRO B 9 21.257 -2.290 -2.732 1.00 0.00 C
673
+ ATOM 672 CB PRO B 9 20.557 -4.680 -3.104 1.00 0.00 C
674
+ ATOM 673 O PRO B 9 21.152 -1.744 -3.832 1.00 0.00 O
675
+ ATOM 674 CG PRO B 9 19.221 -5.334 -3.244 1.00 0.00 C
676
+ ATOM 675 CD PRO B 9 18.186 -4.265 -3.451 1.00 0.00 C
677
+ ATOM 676 N ARG B 10 22.077 -2.025 -1.794 1.00 0.00 N
678
+ ATOM 677 CA ARG B 10 23.168 -1.066 -1.941 1.00 0.00 C
679
+ ATOM 678 C ARG B 10 24.470 -1.630 -1.384 1.00 0.00 C
680
+ ATOM 679 CB ARG B 10 22.824 0.251 -1.241 1.00 0.00 C
681
+ ATOM 680 O ARG B 10 24.455 -2.445 -0.459 1.00 0.00 O
682
+ ATOM 681 CG ARG B 10 21.492 0.845 -1.667 1.00 0.00 C
683
+ ATOM 682 CD ARG B 10 21.602 1.587 -2.991 1.00 0.00 C
684
+ ATOM 683 NE ARG B 10 20.386 2.336 -3.293 1.00 0.00 N
685
+ ATOM 684 NH1 ARG B 10 20.944 2.757 -5.494 1.00 0.00 N
686
+ ATOM 685 NH2 ARG B 10 18.964 3.536 -4.640 1.00 0.00 N
687
+ ATOM 686 CZ ARG B 10 20.100 2.875 -4.475 1.00 0.00 C
688
+ ATOM 687 N GLU B 11 25.540 -1.224 -2.055 1.00 0.00 N
689
+ ATOM 688 CA GLU B 11 26.846 -1.608 -1.529 1.00 0.00 C
690
+ ATOM 689 C GLU B 11 27.297 -0.658 -0.423 1.00 0.00 C
691
+ ATOM 690 CB GLU B 11 27.889 -1.644 -2.649 1.00 0.00 C
692
+ ATOM 691 O GLU B 11 27.729 0.464 -0.700 1.00 0.00 O
693
+ ATOM 692 CG GLU B 11 27.627 -2.715 -3.699 1.00 0.00 C
694
+ ATOM 693 CD GLU B 11 28.777 -2.888 -4.678 1.00 0.00 C
695
+ ATOM 694 OE1 GLU B 11 29.676 -2.019 -4.719 1.00 0.00 O
696
+ ATOM 695 OE2 GLU B 11 28.778 -3.903 -5.411 1.00 0.00 O
697
+ ATOM 696 N LEU B 12 26.997 -1.052 0.830 1.00 0.00 N
698
+ ATOM 697 CA LEU B 12 27.432 -0.268 1.982 1.00 0.00 C
699
+ ATOM 698 C LEU B 12 28.459 -1.037 2.807 1.00 0.00 C
700
+ ATOM 699 CB LEU B 12 26.234 0.109 2.858 1.00 0.00 C
701
+ ATOM 700 O LEU B 12 28.229 -2.192 3.170 1.00 0.00 O
702
+ ATOM 701 CG LEU B 12 25.143 0.948 2.190 1.00 0.00 C
703
+ ATOM 702 CD1 LEU B 12 23.939 1.084 3.116 1.00 0.00 C
704
+ ATOM 703 CD2 LEU B 12 25.685 2.321 1.805 1.00 0.00 C
705
+ ATOM 704 N ASP B 13 29.594 -0.409 3.024 1.00 0.00 N
706
+ ATOM 705 CA ASP B 13 30.536 -1.046 3.939 1.00 0.00 C
707
+ ATOM 706 C ASP B 13 30.196 -0.721 5.392 1.00 0.00 C
708
+ ATOM 707 CB ASP B 13 31.968 -0.607 3.625 1.00 0.00 C
709
+ ATOM 708 O ASP B 13 29.262 0.036 5.661 1.00 0.00 O
710
+ ATOM 709 CG ASP B 13 32.185 0.885 3.803 1.00 0.00 C
711
+ ATOM 710 OD1 ASP B 13 31.465 1.514 4.609 1.00 0.00 O
712
+ ATOM 711 OD2 ASP B 13 33.082 1.438 3.130 1.00 0.00 O
713
+ ATOM 712 N GLU B 14 30.958 -1.264 6.355 1.00 0.00 N
714
+ ATOM 713 CA GLU B 14 30.639 -1.137 7.774 1.00 0.00 C
715
+ ATOM 714 C GLU B 14 30.701 0.319 8.226 1.00 0.00 C
716
+ ATOM 715 CB GLU B 14 31.589 -1.991 8.617 1.00 0.00 C
717
+ ATOM 716 O GLU B 14 29.902 0.751 9.060 1.00 0.00 O
718
+ ATOM 717 CG GLU B 14 31.349 -3.488 8.490 1.00 0.00 C
719
+ ATOM 718 CD GLU B 14 29.935 -3.902 8.867 1.00 0.00 C
720
+ ATOM 719 OE1 GLU B 14 29.467 -3.530 9.967 1.00 0.00 O
721
+ ATOM 720 OE2 GLU B 14 29.291 -4.605 8.056 1.00 0.00 O
722
+ ATOM 721 N GLN B 15 31.535 1.001 7.640 1.00 0.00 N
723
+ ATOM 722 CA GLN B 15 31.668 2.410 7.995 1.00 0.00 C
724
+ ATOM 723 C GLN B 15 30.461 3.214 7.520 1.00 0.00 C
725
+ ATOM 724 CB GLN B 15 32.953 2.994 7.405 1.00 0.00 C
726
+ ATOM 725 O GLN B 15 29.958 4.076 8.244 1.00 0.00 O
727
+ ATOM 726 CG GLN B 15 33.281 4.393 7.909 1.00 0.00 C
728
+ ATOM 727 CD GLN B 15 34.602 4.914 7.376 1.00 0.00 C
729
+ ATOM 728 NE2 GLN B 15 34.953 6.138 7.755 1.00 0.00 N
730
+ ATOM 729 OE1 GLN B 15 35.303 4.222 6.631 1.00 0.00 O
731
+ ATOM 730 N GLN B 16 30.079 2.921 6.357 1.00 0.00 N
732
+ ATOM 731 CA GLN B 16 28.907 3.595 5.808 1.00 0.00 C
733
+ ATOM 732 C GLN B 16 27.649 3.244 6.599 1.00 0.00 C
734
+ ATOM 733 CB GLN B 16 28.720 3.232 4.334 1.00 0.00 C
735
+ ATOM 734 O GLN B 16 26.814 4.111 6.863 1.00 0.00 O
736
+ ATOM 735 CG GLN B 16 29.790 3.809 3.417 1.00 0.00 C
737
+ ATOM 736 CD GLN B 16 29.655 3.330 1.985 1.00 0.00 C
738
+ ATOM 737 NE2 GLN B 16 29.588 4.270 1.049 1.00 0.00 N
739
+ ATOM 738 OE1 GLN B 16 29.615 2.124 1.721 1.00 0.00 O
740
+ ATOM 739 N LYS B 17 27.541 2.005 6.990 1.00 0.00 N
741
+ ATOM 740 CA LYS B 17 26.407 1.585 7.809 1.00 0.00 C
742
+ ATOM 741 C LYS B 17 26.437 2.261 9.176 1.00 0.00 C
743
+ ATOM 742 CB LYS B 17 26.400 0.065 7.976 1.00 0.00 C
744
+ ATOM 743 O LYS B 17 25.402 2.708 9.676 1.00 0.00 O
745
+ ATOM 744 CG LYS B 17 26.013 -0.695 6.715 1.00 0.00 C
746
+ ATOM 745 CD LYS B 17 26.010 -2.200 6.949 1.00 0.00 C
747
+ ATOM 746 CE LYS B 17 25.782 -2.968 5.653 1.00 0.00 C
748
+ ATOM 747 NZ LYS B 17 25.858 -4.444 5.863 1.00 0.00 N
749
+ ATOM 748 N ALA B 18 27.634 2.377 9.706 1.00 0.00 N
750
+ ATOM 749 CA ALA B 18 27.789 3.021 11.008 1.00 0.00 C
751
+ ATOM 750 C ALA B 18 27.423 4.501 10.935 1.00 0.00 C
752
+ ATOM 751 CB ALA B 18 29.219 2.854 11.517 1.00 0.00 C
753
+ ATOM 752 O ALA B 18 26.782 5.034 11.843 1.00 0.00 O
754
+ ATOM 753 N ALA B 19 27.816 5.114 9.885 1.00 0.00 N
755
+ ATOM 754 CA ALA B 19 27.500 6.527 9.695 1.00 0.00 C
756
+ ATOM 755 C ALA B 19 25.998 6.735 9.525 1.00 0.00 C
757
+ ATOM 756 CB ALA B 19 28.251 7.082 8.487 1.00 0.00 C
758
+ ATOM 757 O ALA B 19 25.431 7.684 10.072 1.00 0.00 O
759
+ ATOM 758 N LEU B 20 25.401 5.880 8.732 1.00 0.00 N
760
+ ATOM 759 CA LEU B 20 23.952 5.921 8.571 1.00 0.00 C
761
+ ATOM 760 C LEU B 20 23.251 5.751 9.916 1.00 0.00 C
762
+ ATOM 761 CB LEU B 20 23.488 4.832 7.600 1.00 0.00 C
763
+ ATOM 762 O LEU B 20 22.360 6.533 10.259 1.00 0.00 O
764
+ ATOM 763 CG LEU B 20 21.976 4.660 7.445 1.00 0.00 C
765
+ ATOM 764 CD1 LEU B 20 21.345 5.954 6.940 1.00 0.00 C
766
+ ATOM 765 CD2 LEU B 20 21.662 3.503 6.504 1.00 0.00 C
767
+ ATOM 766 N ALA B 21 23.691 4.788 10.692 1.00 0.00 N
768
+ ATOM 767 CA ALA B 21 23.093 4.529 11.998 1.00 0.00 C
769
+ ATOM 768 C ALA B 21 23.280 5.720 12.935 1.00 0.00 C
770
+ ATOM 769 CB ALA B 21 23.694 3.270 12.619 1.00 0.00 C
771
+ ATOM 770 O ALA B 21 22.354 6.107 13.651 1.00 0.00 O
772
+ ATOM 771 N ALA B 22 24.465 6.311 12.905 1.00 0.00 N
773
+ ATOM 772 CA ALA B 22 24.764 7.449 13.771 1.00 0.00 C
774
+ ATOM 773 C ALA B 22 23.878 8.644 13.433 1.00 0.00 C
775
+ ATOM 774 CB ALA B 22 26.237 7.833 13.656 1.00 0.00 C
776
+ ATOM 775 O ALA B 22 23.331 9.293 14.328 1.00 0.00 O
777
+ ATOM 776 N ASP B 23 23.710 8.902 12.159 1.00 0.00 N
778
+ ATOM 777 CA ASP B 23 22.930 10.061 11.734 1.00 0.00 C
779
+ ATOM 778 C ASP B 23 21.443 9.853 12.012 1.00 0.00 C
780
+ ATOM 779 CB ASP B 23 23.154 10.343 10.248 1.00 0.00 C
781
+ ATOM 780 O ASP B 23 20.750 10.782 12.433 1.00 0.00 O
782
+ ATOM 781 CG ASP B 23 24.513 10.955 9.958 1.00 0.00 C
783
+ ATOM 782 OD1 ASP B 23 25.228 11.332 10.911 1.00 0.00 O
784
+ ATOM 783 OD2 ASP B 23 24.872 11.062 8.765 1.00 0.00 O
785
+ ATOM 784 N ILE B 24 20.976 8.631 11.834 1.00 0.00 N
786
+ ATOM 785 CA ILE B 24 19.583 8.344 12.163 1.00 0.00 C
787
+ ATOM 786 C ILE B 24 19.375 8.467 13.671 1.00 0.00 C
788
+ ATOM 787 CB ILE B 24 19.166 6.939 11.676 1.00 0.00 C
789
+ ATOM 788 O ILE B 24 18.373 9.027 14.122 1.00 0.00 O
790
+ ATOM 789 CG1 ILE B 24 19.096 6.903 10.145 1.00 0.00 C
791
+ ATOM 790 CG2 ILE B 24 17.826 6.530 12.295 1.00 0.00 C
792
+ ATOM 791 CD1 ILE B 24 17.893 7.632 9.563 1.00 0.00 C
793
+ ATOM 792 N THR B 25 20.324 7.969 14.403 1.00 0.00 N
794
+ ATOM 793 CA THR B 25 20.253 8.052 15.857 1.00 0.00 C
795
+ ATOM 794 C THR B 25 20.160 9.506 16.313 1.00 0.00 C
796
+ ATOM 795 CB THR B 25 21.472 7.381 16.516 1.00 0.00 C
797
+ ATOM 796 O THR B 25 19.351 9.840 17.181 1.00 0.00 O
798
+ ATOM 797 CG2 THR B 25 21.436 7.542 18.032 1.00 0.00 C
799
+ ATOM 798 OG1 THR B 25 21.472 5.984 16.195 1.00 0.00 O
800
+ ATOM 799 N ASP B 26 20.961 10.354 15.724 1.00 0.00 N
801
+ ATOM 800 CA ASP B 26 20.950 11.770 16.078 1.00 0.00 C
802
+ ATOM 801 C ASP B 26 19.581 12.392 15.810 1.00 0.00 C
803
+ ATOM 802 CB ASP B 26 22.032 12.526 15.304 1.00 0.00 C
804
+ ATOM 803 O ASP B 26 19.074 13.163 16.628 1.00 0.00 O
805
+ ATOM 804 CG ASP B 26 23.433 12.253 15.824 1.00 0.00 C
806
+ ATOM 805 OD1 ASP B 26 23.575 11.607 16.884 1.00 0.00 O
807
+ ATOM 806 OD2 ASP B 26 24.402 12.692 15.169 1.00 0.00 O
808
+ ATOM 807 N VAL B 27 18.993 12.040 14.686 1.00 0.00 N
809
+ ATOM 808 CA VAL B 27 17.687 12.581 14.327 1.00 0.00 C
810
+ ATOM 809 C VAL B 27 16.634 12.094 15.320 1.00 0.00 C
811
+ ATOM 810 CB VAL B 27 17.285 12.185 12.888 1.00 0.00 C
812
+ ATOM 811 O VAL B 27 15.801 12.876 15.784 1.00 0.00 O
813
+ ATOM 812 CG1 VAL B 27 15.816 12.515 12.626 1.00 0.00 C
814
+ ATOM 813 CG2 VAL B 27 18.183 12.887 11.871 1.00 0.00 C
815
+ ATOM 814 N ILE B 28 16.677 10.827 15.681 1.00 0.00 N
816
+ ATOM 815 CA ILE B 28 15.687 10.223 16.568 1.00 0.00 C
817
+ ATOM 816 C ILE B 28 15.804 10.833 17.963 1.00 0.00 C
818
+ ATOM 817 CB ILE B 28 15.854 8.689 16.639 1.00 0.00 C
819
+ ATOM 818 O ILE B 28 14.793 11.131 18.604 1.00 0.00 O
820
+ ATOM 819 CG1 ILE B 28 15.469 8.047 15.301 1.00 0.00 C
821
+ ATOM 820 CG2 ILE B 28 15.020 8.107 17.784 1.00 0.00 C
822
+ ATOM 821 CD1 ILE B 28 14.009 8.241 14.918 1.00 0.00 C
823
+ ATOM 822 N ILE B 29 17.015 11.044 18.432 1.00 0.00 N
824
+ ATOM 823 CA ILE B 29 17.236 11.651 19.740 1.00 0.00 C
825
+ ATOM 824 C ILE B 29 16.691 13.078 19.745 1.00 0.00 C
826
+ ATOM 825 CB ILE B 29 18.734 11.648 20.119 1.00 0.00 C
827
+ ATOM 826 O ILE B 29 15.985 13.476 20.675 1.00 0.00 O
828
+ ATOM 827 CG1 ILE B 29 19.201 10.222 20.433 1.00 0.00 C
829
+ ATOM 828 CG2 ILE B 29 18.993 12.582 21.304 1.00 0.00 C
830
+ ATOM 829 CD1 ILE B 29 20.705 10.094 20.634 1.00 0.00 C
831
+ ATOM 830 N ARG B 30 16.940 13.803 18.708 1.00 0.00 N
832
+ ATOM 831 CA ARG B 30 16.526 15.199 18.604 1.00 0.00 C
833
+ ATOM 832 C ARG B 30 15.007 15.320 18.576 1.00 0.00 C
834
+ ATOM 833 CB ARG B 30 17.127 15.846 17.353 1.00 0.00 C
835
+ ATOM 834 O ARG B 30 14.437 16.197 19.228 1.00 0.00 O
836
+ ATOM 835 CG ARG B 30 16.812 17.326 17.214 1.00 0.00 C
837
+ ATOM 836 CD ARG B 30 17.325 17.892 15.897 1.00 0.00 C
838
+ ATOM 837 NE ARG B 30 18.743 17.601 15.702 1.00 0.00 N
839
+ ATOM 838 NH1 ARG B 30 18.582 17.316 13.416 1.00 0.00 N
840
+ ATOM 839 NH2 ARG B 30 20.608 17.084 14.465 1.00 0.00 N
841
+ ATOM 840 CZ ARG B 30 19.308 17.334 14.528 1.00 0.00 C
842
+ ATOM 841 N HIS B 31 14.358 14.401 17.886 1.00 0.00 N
843
+ ATOM 842 CA HIS B 31 12.932 14.594 17.649 1.00 0.00 C
844
+ ATOM 843 C HIS B 31 12.096 13.842 18.679 1.00 0.00 C
845
+ ATOM 844 CB HIS B 31 12.557 14.143 16.237 1.00 0.00 C
846
+ ATOM 845 O HIS B 31 10.990 14.270 19.020 1.00 0.00 O
847
+ ATOM 846 CG HIS B 31 13.022 15.075 15.165 1.00 0.00 C
848
+ ATOM 847 CD2 HIS B 31 14.100 15.021 14.346 1.00 0.00 C
849
+ ATOM 848 ND1 HIS B 31 12.348 16.232 14.841 1.00 0.00 N
850
+ ATOM 849 CE1 HIS B 31 12.992 16.850 13.864 1.00 0.00 C
851
+ ATOM 850 NE2 HIS B 31 14.058 16.136 13.546 1.00 0.00 N
852
+ ATOM 851 N LEU B 32 12.640 12.759 19.185 1.00 0.00 N
853
+ ATOM 852 CA LEU B 32 11.815 11.915 20.042 1.00 0.00 C
854
+ ATOM 853 C LEU B 32 12.364 11.885 21.465 1.00 0.00 C
855
+ ATOM 854 CB LEU B 32 11.742 10.492 19.482 1.00 0.00 C
856
+ ATOM 855 O LEU B 32 11.835 11.174 22.323 1.00 0.00 O
857
+ ATOM 856 CG LEU B 32 11.146 10.345 18.081 1.00 0.00 C
858
+ ATOM 857 CD1 LEU B 32 11.097 8.875 17.677 1.00 0.00 C
859
+ ATOM 858 CD2 LEU B 32 9.756 10.967 18.022 1.00 0.00 C
860
+ ATOM 859 N ASN B 33 13.459 12.630 21.712 1.00 0.00 N
861
+ ATOM 860 CA ASN B 33 14.072 12.693 23.035 1.00 0.00 C
862
+ ATOM 861 C ASN B 33 14.338 11.299 23.596 1.00 0.00 C
863
+ ATOM 862 CB ASN B 33 13.191 13.494 23.997 1.00 0.00 C
864
+ ATOM 863 O ASN B 33 14.042 11.028 24.762 1.00 0.00 O
865
+ ATOM 864 CG ASN B 33 13.934 13.926 25.245 1.00 0.00 C
866
+ ATOM 865 ND2 ASN B 33 13.216 14.028 26.357 1.00 0.00 N
867
+ ATOM 866 OD1 ASN B 33 15.143 14.167 25.211 1.00 0.00 O
868
+ ATOM 867 N SER B 34 14.859 10.472 22.771 1.00 0.00 N
869
+ ATOM 868 CA SER B 34 15.157 9.091 23.139 1.00 0.00 C
870
+ ATOM 869 C SER B 34 16.595 8.946 23.623 1.00 0.00 C
871
+ ATOM 870 CB SER B 34 14.911 8.156 21.954 1.00 0.00 C
872
+ ATOM 871 O SER B 34 17.469 9.723 23.232 1.00 0.00 O
873
+ ATOM 872 OG SER B 34 13.546 8.173 21.574 1.00 0.00 O
874
+ ATOM 873 N LYS B 35 16.722 7.970 24.448 1.00 0.00 N
875
+ ATOM 874 CA LYS B 35 18.081 7.605 24.836 1.00 0.00 C
876
+ ATOM 875 C LYS B 35 18.791 6.856 23.712 1.00 0.00 C
877
+ ATOM 876 CB LYS B 35 18.067 6.754 26.105 1.00 0.00 C
878
+ ATOM 877 O LYS B 35 18.197 5.993 23.061 1.00 0.00 O
879
+ ATOM 878 CG LYS B 35 17.559 7.488 27.338 1.00 0.00 C
880
+ ATOM 879 CD LYS B 35 17.603 6.601 28.575 1.00 0.00 C
881
+ ATOM 880 CE LYS B 35 17.072 7.327 29.804 1.00 0.00 C
882
+ ATOM 881 NZ LYS B 35 17.072 6.448 31.011 1.00 0.00 N
883
+ ATOM 882 N ASP B 36 20.074 7.174 23.549 1.00 0.00 N
884
+ ATOM 883 CA ASP B 36 20.880 6.527 22.518 1.00 0.00 C
885
+ ATOM 884 C ASP B 36 20.842 5.008 22.664 1.00 0.00 C
886
+ ATOM 885 CB ASP B 36 22.325 7.026 22.574 1.00 0.00 C
887
+ ATOM 886 O ASP B 36 20.674 4.289 21.676 1.00 0.00 O
888
+ ATOM 887 CG ASP B 36 23.228 6.342 21.563 1.00 0.00 C
889
+ ATOM 888 OD1 ASP B 36 23.365 6.846 20.427 1.00 0.00 O
890
+ ATOM 889 OD2 ASP B 36 23.807 5.287 21.904 1.00 0.00 O
891
+ ATOM 890 N SER B 37 20.904 4.531 23.843 1.00 0.00 N
892
+ ATOM 891 CA SER B 37 21.004 3.097 24.101 1.00 0.00 C
893
+ ATOM 892 C SER B 37 19.687 2.389 23.801 1.00 0.00 C
894
+ ATOM 893 CB SER B 37 21.412 2.840 25.552 1.00 0.00 C
895
+ ATOM 894 O SER B 37 19.643 1.161 23.709 1.00 0.00 O
896
+ ATOM 895 OG SER B 37 20.465 3.397 26.446 1.00 0.00 O
897
+ ATOM 896 N SER B 38 18.586 3.097 23.631 1.00 0.00 N
898
+ ATOM 897 CA SER B 38 17.282 2.477 23.415 1.00 0.00 C
899
+ ATOM 898 C SER B 38 16.968 2.355 21.928 1.00 0.00 C
900
+ ATOM 899 CB SER B 38 16.184 3.280 24.114 1.00 0.00 C
901
+ ATOM 900 O SER B 38 15.953 1.768 21.549 1.00 0.00 O
902
+ ATOM 901 OG SER B 38 16.076 4.577 23.553 1.00 0.00 O
903
+ ATOM 902 N ILE B 39 17.782 2.891 21.108 1.00 0.00 N
904
+ ATOM 903 CA ILE B 39 17.488 2.970 19.681 1.00 0.00 C
905
+ ATOM 904 C ILE B 39 18.104 1.773 18.960 1.00 0.00 C
906
+ ATOM 905 CB ILE B 39 18.007 4.291 19.070 1.00 0.00 C
907
+ ATOM 906 O ILE B 39 19.283 1.467 19.150 1.00 0.00 O
908
+ ATOM 907 CG1 ILE B 39 17.332 5.492 19.740 1.00 0.00 C
909
+ ATOM 908 CG2 ILE B 39 17.781 4.310 17.555 1.00 0.00 C
910
+ ATOM 909 CD1 ILE B 39 18.020 6.822 19.465 1.00 0.00 C
911
+ ATOM 910 N SER B 40 17.352 1.126 18.222 1.00 0.00 N
912
+ ATOM 911 CA SER B 40 17.815 0.091 17.302 1.00 0.00 C
913
+ ATOM 912 C SER B 40 17.488 0.451 15.856 1.00 0.00 C
914
+ ATOM 913 CB SER B 40 17.189 -1.259 17.654 1.00 0.00 C
915
+ ATOM 914 O SER B 40 16.484 1.112 15.586 1.00 0.00 O
916
+ ATOM 915 OG SER B 40 15.776 -1.190 17.588 1.00 0.00 O
917
+ ATOM 916 N ILE B 41 18.368 0.012 14.992 1.00 0.00 N
918
+ ATOM 917 CA ILE B 41 18.208 0.321 13.575 1.00 0.00 C
919
+ ATOM 918 C ILE B 41 18.507 -0.922 12.739 1.00 0.00 C
920
+ ATOM 919 CB ILE B 41 19.122 1.489 13.144 1.00 0.00 C
921
+ ATOM 920 O ILE B 41 19.586 -1.507 12.849 1.00 0.00 O
922
+ ATOM 921 CG1 ILE B 41 18.830 2.735 13.988 1.00 0.00 C
923
+ ATOM 922 CG2 ILE B 41 18.952 1.787 11.652 1.00 0.00 C
924
+ ATOM 923 CD1 ILE B 41 19.876 3.832 13.854 1.00 0.00 C
925
+ ATOM 924 N ALA B 42 17.533 -1.264 11.902 1.00 0.00 N
926
+ ATOM 925 CA ALA B 42 17.708 -2.354 10.944 1.00 0.00 C
927
+ ATOM 926 C ALA B 42 17.780 -1.822 9.516 1.00 0.00 C
928
+ ATOM 927 CB ALA B 42 16.572 -3.364 11.076 1.00 0.00 C
929
+ ATOM 928 O ALA B 42 17.069 -0.878 9.161 1.00 0.00 O
930
+ ATOM 929 N LEU B 43 18.687 -2.386 8.805 1.00 0.00 N
931
+ ATOM 930 CA LEU B 43 18.788 -2.123 7.373 1.00 0.00 C
932
+ ATOM 931 C LEU B 43 18.472 -3.378 6.567 1.00 0.00 C
933
+ ATOM 932 CB LEU B 43 20.186 -1.613 7.019 1.00 0.00 C
934
+ ATOM 933 O LEU B 43 19.251 -4.333 6.566 1.00 0.00 O
935
+ ATOM 934 CG LEU B 43 20.426 -1.255 5.551 1.00 0.00 C
936
+ ATOM 935 CD1 LEU B 43 19.545 -0.080 5.141 1.00 0.00 C
937
+ ATOM 936 CD2 LEU B 43 21.898 -0.936 5.311 1.00 0.00 C
938
+ ATOM 937 N GLN B 44 17.314 -3.333 5.955 1.00 0.00 N
939
+ ATOM 938 CA GLN B 44 16.870 -4.455 5.136 1.00 0.00 C
940
+ ATOM 939 C GLN B 44 16.968 -4.124 3.649 1.00 0.00 C
941
+ ATOM 940 CB GLN B 44 15.436 -4.848 5.494 1.00 0.00 C
942
+ ATOM 941 O GLN B 44 16.314 -3.195 3.171 1.00 0.00 O
943
+ ATOM 942 CG GLN B 44 15.263 -5.296 6.939 1.00 0.00 C
944
+ ATOM 943 CD GLN B 44 13.829 -5.661 7.273 1.00 0.00 C
945
+ ATOM 944 NE2 GLN B 44 13.494 -5.632 8.558 1.00 0.00 N
946
+ ATOM 945 OE1 GLN B 44 13.029 -5.966 6.382 1.00 0.00 O
947
+ ATOM 946 N GLN B 45 17.722 -4.865 3.064 1.00 0.00 N
948
+ ATOM 947 CA GLN B 45 17.860 -4.691 1.621 1.00 0.00 C
949
+ ATOM 948 C GLN B 45 16.957 -5.659 0.861 1.00 0.00 C
950
+ ATOM 949 CB GLN B 45 19.315 -4.886 1.193 1.00 0.00 C
951
+ ATOM 950 O GLN B 45 17.093 -6.877 0.993 1.00 0.00 O
952
+ ATOM 951 CG GLN B 45 20.287 -3.922 1.863 1.00 0.00 C
953
+ ATOM 952 CD GLN B 45 21.694 -4.030 1.308 1.00 0.00 C
954
+ ATOM 953 NE2 GLN B 45 22.688 -3.899 2.181 1.00 0.00 N
955
+ ATOM 954 OE1 GLN B 45 21.888 -4.229 0.104 1.00 0.00 O
956
+ ATOM 955 N ILE B 46 16.042 -5.015 0.121 1.00 0.00 N
957
+ ATOM 956 CA ILE B 46 14.975 -5.778 -0.517 1.00 0.00 C
958
+ ATOM 957 C ILE B 46 15.218 -5.846 -2.022 1.00 0.00 C
959
+ ATOM 958 CB ILE B 46 13.588 -5.162 -0.224 1.00 0.00 C
960
+ ATOM 959 O ILE B 46 15.400 -4.815 -2.674 1.00 0.00 O
961
+ ATOM 960 CG1 ILE B 46 13.402 -4.955 1.283 1.00 0.00 C
962
+ ATOM 961 CG2 ILE B 46 12.474 -6.043 -0.798 1.00 0.00 C
963
+ ATOM 962 CD1 ILE B 46 13.434 -6.243 2.093 1.00 0.00 C
964
+ ATOM 963 N GLN B 47 15.224 -7.086 -2.517 1.00 0.00 N
965
+ ATOM 964 CA GLN B 47 15.327 -7.232 -3.966 1.00 0.00 C
966
+ ATOM 965 C GLN B 47 14.107 -6.641 -4.666 1.00 0.00 C
967
+ ATOM 966 CB GLN B 47 15.491 -8.704 -4.347 1.00 0.00 C
968
+ ATOM 967 O GLN B 47 13.000 -6.667 -4.123 1.00 0.00 O
969
+ ATOM 968 CG GLN B 47 16.744 -9.351 -3.776 1.00 0.00 C
970
+ ATOM 969 CD GLN B 47 18.021 -8.722 -4.301 1.00 0.00 C
971
+ ATOM 970 NE2 GLN B 47 19.020 -8.595 -3.434 1.00 0.00 N
972
+ ATOM 971 OE1 GLN B 47 18.110 -8.354 -5.477 1.00 0.00 O
973
+ ATOM 972 N PRO B 48 14.314 -6.148 -5.848 1.00 0.00 N
974
+ ATOM 973 CA PRO B 48 13.220 -5.495 -6.571 1.00 0.00 C
975
+ ATOM 974 C PRO B 48 12.000 -6.398 -6.735 1.00 0.00 C
976
+ ATOM 975 CB PRO B 48 13.843 -5.166 -7.931 1.00 0.00 C
977
+ ATOM 976 O PRO B 48 10.863 -5.932 -6.628 1.00 0.00 O
978
+ ATOM 977 CG PRO B 48 15.297 -4.972 -7.647 1.00 0.00 C
979
+ ATOM 978 CD PRO B 48 15.712 -5.953 -6.588 1.00 0.00 C
980
+ ATOM 979 N GLU B 49 12.209 -7.667 -6.920 1.00 0.00 N
981
+ ATOM 980 CA GLU B 49 11.096 -8.582 -7.155 1.00 0.00 C
982
+ ATOM 981 C GLU B 49 10.275 -8.792 -5.885 1.00 0.00 C
983
+ ATOM 982 CB GLU B 49 11.606 -9.927 -7.678 1.00 0.00 C
984
+ ATOM 983 O GLU B 49 9.128 -9.239 -5.947 1.00 0.00 O
985
+ ATOM 984 CG GLU B 49 12.395 -9.823 -8.976 1.00 0.00 C
986
+ ATOM 985 CD GLU B 49 13.824 -9.346 -8.773 1.00 0.00 C
987
+ ATOM 986 OE1 GLU B 49 14.313 -9.369 -7.622 1.00 0.00 O
988
+ ATOM 987 OE2 GLU B 49 14.459 -8.945 -9.774 1.00 0.00 O
989
+ ATOM 988 N SER B 50 10.834 -8.468 -4.777 1.00 0.00 N
990
+ ATOM 989 CA SER B 50 10.159 -8.691 -3.503 1.00 0.00 C
991
+ ATOM 990 C SER B 50 9.530 -7.404 -2.978 1.00 0.00 C
992
+ ATOM 991 CB SER B 50 11.137 -9.250 -2.468 1.00 0.00 C
993
+ ATOM 992 O SER B 50 8.859 -7.412 -1.944 1.00 0.00 O
994
+ ATOM 993 OG SER B 50 11.619 -10.521 -2.868 1.00 0.00 O
995
+ ATOM 994 N TRP B 51 9.693 -6.292 -3.640 1.00 0.00 N
996
+ ATOM 995 CA TRP B 51 9.245 -5.005 -3.121 1.00 0.00 C
997
+ ATOM 996 C TRP B 51 7.722 -4.917 -3.126 1.00 0.00 C
998
+ ATOM 997 CB TRP B 51 9.837 -3.857 -3.943 1.00 0.00 C
999
+ ATOM 998 O TRP B 51 7.124 -4.355 -2.206 1.00 0.00 O
1000
+ ATOM 999 CG TRP B 51 9.513 -2.495 -3.409 1.00 0.00 C
1001
+ ATOM 1000 CD1 TRP B 51 8.503 -1.669 -3.816 1.00 0.00 C
1002
+ ATOM 1001 CD2 TRP B 51 10.208 -1.797 -2.371 1.00 0.00 C
1003
+ ATOM 1002 CE2 TRP B 51 9.563 -0.552 -2.198 1.00 0.00 C
1004
+ ATOM 1003 CE3 TRP B 51 11.314 -2.105 -1.567 1.00 0.00 C
1005
+ ATOM 1004 NE1 TRP B 51 8.527 -0.499 -3.092 1.00 0.00 N
1006
+ ATOM 1005 CH2 TRP B 51 11.073 0.059 -0.482 1.00 0.00 C
1007
+ ATOM 1006 CZ2 TRP B 51 9.989 0.386 -1.255 1.00 0.00 C
1008
+ ATOM 1007 CZ3 TRP B 51 11.736 -1.170 -0.629 1.00 0.00 C
1009
+ ATOM 1008 N GLN B 52 7.106 -5.526 -4.183 1.00 0.00 N
1010
+ ATOM 1009 CA GLN B 52 5.648 -5.488 -4.239 1.00 0.00 C
1011
+ ATOM 1010 C GLN B 52 5.033 -6.097 -2.982 1.00 0.00 C
1012
+ ATOM 1011 CB GLN B 52 5.138 -6.219 -5.481 1.00 0.00 C
1013
+ ATOM 1012 O GLN B 52 4.022 -5.603 -2.477 1.00 0.00 O
1014
+ ATOM 1013 CG GLN B 52 3.641 -6.069 -5.713 1.00 0.00 C
1015
+ ATOM 1014 CD GLN B 52 3.235 -4.638 -6.018 1.00 0.00 C
1016
+ ATOM 1015 NE2 GLN B 52 2.247 -4.134 -5.289 1.00 0.00 N
1017
+ ATOM 1016 OE1 GLN B 52 3.806 -3.992 -6.903 1.00 0.00 O
1018
+ ATOM 1017 N ALA B 53 5.638 -7.158 -2.522 1.00 0.00 N
1019
+ ATOM 1018 CA ALA B 53 5.133 -7.795 -1.309 1.00 0.00 C
1020
+ ATOM 1019 C ALA B 53 5.247 -6.858 -0.110 1.00 0.00 C
1021
+ ATOM 1020 CB ALA B 53 5.883 -9.097 -1.039 1.00 0.00 C
1022
+ ATOM 1021 O ALA B 53 4.337 -6.786 0.718 1.00 0.00 O
1023
+ ATOM 1022 N ILE B 54 6.306 -6.108 -0.014 1.00 0.00 N
1024
+ ATOM 1023 CA ILE B 54 6.509 -5.144 1.063 1.00 0.00 C
1025
+ ATOM 1024 C ILE B 54 5.488 -4.015 0.945 1.00 0.00 C
1026
+ ATOM 1025 CB ILE B 54 7.945 -4.573 1.047 1.00 0.00 C
1027
+ ATOM 1026 O ILE B 54 4.906 -3.588 1.945 1.00 0.00 O
1028
+ ATOM 1027 CG1 ILE B 54 8.967 -5.692 1.278 1.00 0.00 C
1029
+ ATOM 1028 CG2 ILE B 54 8.097 -3.467 2.094 1.00 0.00 C
1030
+ ATOM 1029 CD1 ILE B 54 8.862 -6.354 2.645 1.00 0.00 C
1031
+ ATOM 1030 N TRP B 55 5.320 -3.573 -0.240 1.00 0.00 N
1032
+ ATOM 1031 CA TRP B 55 4.332 -2.526 -0.485 1.00 0.00 C
1033
+ ATOM 1032 C TRP B 55 2.947 -2.966 -0.023 1.00 0.00 C
1034
+ ATOM 1033 CB TRP B 55 4.296 -2.158 -1.970 1.00 0.00 C
1035
+ ATOM 1034 O TRP B 55 2.284 -2.253 0.734 1.00 0.00 O
1036
+ ATOM 1035 CG TRP B 55 3.227 -1.170 -2.327 1.00 0.00 C
1037
+ ATOM 1036 CD1 TRP B 55 1.979 -1.445 -2.815 1.00 0.00 C
1038
+ ATOM 1037 CD2 TRP B 55 3.312 0.255 -2.226 1.00 0.00 C
1039
+ ATOM 1038 CE2 TRP B 55 2.078 0.780 -2.672 1.00 0.00 C
1040
+ ATOM 1039 CE3 TRP B 55 4.313 1.139 -1.803 1.00 0.00 C
1041
+ ATOM 1040 NE1 TRP B 55 1.285 -0.277 -3.024 1.00 0.00 N
1042
+ ATOM 1041 CH2 TRP B 55 2.816 2.996 -2.284 1.00 0.00 C
1043
+ ATOM 1042 CZ2 TRP B 55 1.820 2.153 -2.704 1.00 0.00 C
1044
+ ATOM 1043 CZ3 TRP B 55 4.054 2.504 -1.836 1.00 0.00 C
1045
+ ATOM 1044 N ASP B 56 2.515 -4.127 -0.425 1.00 0.00 N
1046
+ ATOM 1045 CA ASP B 56 1.172 -4.616 -0.127 1.00 0.00 C
1047
+ ATOM 1046 C ASP B 56 1.000 -4.869 1.370 1.00 0.00 C
1048
+ ATOM 1047 CB ASP B 56 0.879 -5.895 -0.913 1.00 0.00 C
1049
+ ATOM 1048 O ASP B 56 -0.068 -4.615 1.929 1.00 0.00 O
1050
+ ATOM 1049 CG ASP B 56 0.719 -5.651 -2.403 1.00 0.00 C
1051
+ ATOM 1050 OD1 ASP B 56 0.493 -4.490 -2.811 1.00 0.00 O
1052
+ ATOM 1051 OD2 ASP B 56 0.816 -6.628 -3.177 1.00 0.00 O
1053
+ ATOM 1052 N ALA B 57 1.983 -5.340 2.003 1.00 0.00 N
1054
+ ATOM 1053 CA ALA B 57 1.861 -5.789 3.388 1.00 0.00 C
1055
+ ATOM 1054 C ALA B 57 2.105 -4.639 4.360 1.00 0.00 C
1056
+ ATOM 1055 CB ALA B 57 2.835 -6.931 3.664 1.00 0.00 C
1057
+ ATOM 1056 O ALA B 57 1.494 -4.582 5.430 1.00 0.00 O
1058
+ ATOM 1057 N GLU B 58 2.899 -3.644 4.007 1.00 0.00 N
1059
+ ATOM 1058 CA GLU B 58 3.391 -2.728 5.032 1.00 0.00 C
1060
+ ATOM 1059 C GLU B 58 3.112 -1.276 4.654 1.00 0.00 C
1061
+ ATOM 1060 CB GLU B 58 4.890 -2.932 5.261 1.00 0.00 C
1062
+ ATOM 1061 O GLU B 58 2.741 -0.467 5.507 1.00 0.00 O
1063
+ ATOM 1062 CG GLU B 58 5.250 -4.315 5.785 1.00 0.00 C
1064
+ ATOM 1063 CD GLU B 58 6.734 -4.483 6.069 1.00 0.00 C
1065
+ ATOM 1064 OE1 GLU B 58 7.421 -3.469 6.325 1.00 0.00 O
1066
+ ATOM 1065 OE2 GLU B 58 7.214 -5.637 6.032 1.00 0.00 O
1067
+ ATOM 1066 N ILE B 59 3.245 -0.872 3.395 1.00 0.00 N
1068
+ ATOM 1067 CA ILE B 59 3.210 0.539 3.026 1.00 0.00 C
1069
+ ATOM 1068 C ILE B 59 1.793 0.929 2.612 1.00 0.00 C
1070
+ ATOM 1069 CB ILE B 59 4.206 0.849 1.886 1.00 0.00 C
1071
+ ATOM 1070 O ILE B 59 1.214 1.867 3.166 1.00 0.00 O
1072
+ ATOM 1071 CG1 ILE B 59 5.629 0.464 2.300 1.00 0.00 C
1073
+ ATOM 1072 CG2 ILE B 59 4.132 2.327 1.491 1.00 0.00 C
1074
+ ATOM 1073 CD1 ILE B 59 6.656 0.590 1.183 1.00 0.00 C
1075
+ ATOM 1074 N ALA B 60 1.212 0.169 1.701 1.00 0.00 N
1076
+ ATOM 1075 CA ALA B 60 -0.092 0.513 1.141 1.00 0.00 C
1077
+ ATOM 1076 C ALA B 60 -1.153 0.601 2.234 1.00 0.00 C
1078
+ ATOM 1077 CB ALA B 60 -0.505 -0.509 0.085 1.00 0.00 C
1079
+ ATOM 1078 O ALA B 60 -1.935 1.554 2.273 1.00 0.00 O
1080
+ ATOM 1079 N PRO B 61 -1.146 -0.360 3.221 1.00 0.00 N
1081
+ ATOM 1080 CA PRO B 61 -2.196 -0.293 4.242 1.00 0.00 C
1082
+ ATOM 1081 C PRO B 61 -2.029 0.899 5.182 1.00 0.00 C
1083
+ ATOM 1082 CB PRO B 61 -2.034 -1.613 4.999 1.00 0.00 C
1084
+ ATOM 1083 O PRO B 61 -2.985 1.300 5.851 1.00 0.00 O
1085
+ ATOM 1084 CG PRO B 61 -1.358 -2.530 4.032 1.00 0.00 C
1086
+ ATOM 1085 CD PRO B 61 -0.409 -1.723 3.193 1.00 0.00 C
1087
+ ATOM 1086 N GLN B 62 -0.876 1.504 5.216 1.00 0.00 N
1088
+ ATOM 1087 CA GLN B 62 -0.612 2.605 6.135 1.00 0.00 C
1089
+ ATOM 1088 C GLN B 62 -0.494 3.930 5.387 1.00 0.00 C
1090
+ ATOM 1089 CB GLN B 62 0.663 2.341 6.938 1.00 0.00 C
1091
+ ATOM 1090 O GLN B 62 -0.025 4.924 5.945 1.00 0.00 O
1092
+ ATOM 1091 CG GLN B 62 0.600 1.087 7.799 1.00 0.00 C
1093
+ ATOM 1092 CD GLN B 62 1.854 0.877 8.625 1.00 0.00 C
1094
+ ATOM 1093 NE2 GLN B 62 2.026 -0.334 9.146 1.00 0.00 N
1095
+ ATOM 1094 OE1 GLN B 62 2.663 1.796 8.794 1.00 0.00 O
1096
+ ATOM 1095 N MET B 63 -0.860 3.922 4.135 1.00 0.00 N
1097
+ ATOM 1096 CA MET B 63 -0.606 5.062 3.260 1.00 0.00 C
1098
+ ATOM 1097 C MET B 63 -1.127 6.353 3.883 1.00 0.00 C
1099
+ ATOM 1098 CB MET B 63 -1.255 4.844 1.892 1.00 0.00 C
1100
+ ATOM 1099 O MET B 63 -0.437 7.374 3.874 1.00 0.00 O
1101
+ ATOM 1100 CG MET B 63 -0.959 5.949 0.890 1.00 0.00 C
1102
+ ATOM 1101 SD MET B 63 0.820 6.047 0.456 1.00 0.00 S
1103
+ ATOM 1102 CE MET B 63 0.970 4.587 -0.611 1.00 0.00 C
1104
+ ATOM 1103 N GLU B 64 -2.333 6.278 4.532 1.00 0.00 N
1105
+ ATOM 1104 CA GLU B 64 -2.936 7.494 5.069 1.00 0.00 C
1106
+ ATOM 1105 C GLU B 64 -2.260 7.917 6.370 1.00 0.00 C
1107
+ ATOM 1106 CB GLU B 64 -4.437 7.294 5.298 1.00 0.00 C
1108
+ ATOM 1107 O GLU B 64 -2.282 9.094 6.733 1.00 0.00 O
1109
+ ATOM 1108 CG GLU B 64 -5.240 7.143 4.014 1.00 0.00 C
1110
+ ATOM 1109 CD GLU B 64 -5.184 8.373 3.122 1.00 0.00 C
1111
+ ATOM 1110 OE1 GLU B 64 -5.147 9.507 3.655 1.00 0.00 O
1112
+ ATOM 1111 OE2 GLU B 64 -5.178 8.203 1.884 1.00 0.00 O
1113
+ ATOM 1112 N ALA B 65 -1.603 7.014 6.932 1.00 0.00 N
1114
+ ATOM 1113 CA ALA B 65 -1.026 7.322 8.238 1.00 0.00 C
1115
+ ATOM 1114 C ALA B 65 0.457 7.660 8.117 1.00 0.00 C
1116
+ ATOM 1115 CB ALA B 65 -1.225 6.152 9.198 1.00 0.00 C
1117
+ ATOM 1116 O ALA B 65 1.099 8.026 9.104 1.00 0.00 O
1118
+ ATOM 1117 N LEU B 66 0.970 7.537 6.934 1.00 0.00 N
1119
+ ATOM 1118 CA LEU B 66 2.381 7.855 6.741 1.00 0.00 C
1120
+ ATOM 1119 C LEU B 66 2.648 9.331 7.016 1.00 0.00 C
1121
+ ATOM 1120 CB LEU B 66 2.822 7.501 5.318 1.00 0.00 C
1122
+ ATOM 1121 O LEU B 66 1.853 10.192 6.632 1.00 0.00 O
1123
+ ATOM 1122 CG LEU B 66 2.796 6.017 4.950 1.00 0.00 C
1124
+ ATOM 1123 CD1 LEU B 66 3.231 5.823 3.502 1.00 0.00 C
1125
+ ATOM 1124 CD2 LEU B 66 3.688 5.217 5.893 1.00 0.00 C
1126
+ ATOM 1125 N ILE B 67 3.767 9.617 7.612 1.00 0.00 N
1127
+ ATOM 1126 CA ILE B 67 4.095 11.020 7.848 1.00 0.00 C
1128
+ ATOM 1127 C ILE B 67 4.887 11.570 6.663 1.00 0.00 C
1129
+ ATOM 1128 CB ILE B 67 4.895 11.201 9.157 1.00 0.00 C
1130
+ ATOM 1129 O ILE B 67 5.134 12.775 6.580 1.00 0.00 O
1131
+ ATOM 1130 CG1 ILE B 67 6.205 10.408 9.096 1.00 0.00 C
1132
+ ATOM 1131 CG2 ILE B 67 4.055 10.780 10.366 1.00 0.00 C
1133
+ ATOM 1132 CD1 ILE B 67 7.193 10.760 10.200 1.00 0.00 C
1134
+ ATOM 1133 N LYS B 68 5.306 10.751 5.778 1.00 0.00 N
1135
+ ATOM 1134 CA LYS B 68 5.802 11.078 4.445 1.00 0.00 C
1136
+ ATOM 1135 C LYS B 68 5.354 10.039 3.420 1.00 0.00 C
1137
+ ATOM 1136 CB LYS B 68 7.328 11.184 4.450 1.00 0.00 C
1138
+ ATOM 1137 O LYS B 68 5.722 8.867 3.517 1.00 0.00 O
1139
+ ATOM 1138 CG LYS B 68 7.927 11.550 3.101 1.00 0.00 C
1140
+ ATOM 1139 CD LYS B 68 9.437 11.736 3.191 1.00 0.00 C
1141
+ ATOM 1140 CE LYS B 68 10.051 12.003 1.824 1.00 0.00 C
1142
+ ATOM 1141 NZ LYS B 68 9.618 13.321 1.270 1.00 0.00 N
1143
+ ATOM 1142 N LYS B 69 4.691 10.521 2.523 1.00 0.00 N
1144
+ ATOM 1143 CA LYS B 69 4.210 9.642 1.462 1.00 0.00 C
1145
+ ATOM 1144 C LYS B 69 5.209 9.573 0.309 1.00 0.00 C
1146
+ ATOM 1145 CB LYS B 69 2.849 10.114 0.948 1.00 0.00 C
1147
+ ATOM 1146 O LYS B 69 5.902 10.551 0.023 1.00 0.00 O
1148
+ ATOM 1147 CG LYS B 69 1.735 10.030 1.981 1.00 0.00 C
1149
+ ATOM 1148 CD LYS B 69 0.396 10.457 1.394 1.00 0.00 C
1150
+ ATOM 1149 CE LYS B 69 -0.714 10.407 2.437 1.00 0.00 C
1151
+ ATOM 1150 NZ LYS B 69 -2.025 10.847 1.871 1.00 0.00 N
1152
+ ATOM 1151 N PRO B 70 5.343 8.430 -0.258 1.00 0.00 N
1153
+ ATOM 1152 CA PRO B 70 6.177 8.383 -1.461 1.00 0.00 C
1154
+ ATOM 1153 C PRO B 70 5.541 9.099 -2.651 1.00 0.00 C
1155
+ ATOM 1154 CB PRO B 70 6.313 6.883 -1.736 1.00 0.00 C
1156
+ ATOM 1155 O PRO B 70 4.314 9.220 -2.718 1.00 0.00 O
1157
+ ATOM 1156 CG PRO B 70 5.058 6.280 -1.195 1.00 0.00 C
1158
+ ATOM 1157 CD PRO B 70 4.633 7.065 0.012 1.00 0.00 C
1159
+ ATOM 1158 N GLY B 71 6.392 9.706 -3.556 1.00 0.00 N
1160
+ ATOM 1159 CA GLY B 71 5.887 10.359 -4.753 1.00 0.00 C
1161
+ ATOM 1160 C GLY B 71 5.383 9.382 -5.797 1.00 0.00 C
1162
+ ATOM 1161 O GLY B 71 5.158 9.757 -6.949 1.00 0.00 O
1163
+ ATOM 1162 N TYR B 72 5.414 8.195 -5.600 1.00 0.00 N
1164
+ ATOM 1163 CA TYR B 72 4.918 7.195 -6.539 1.00 0.00 C
1165
+ ATOM 1164 C TYR B 72 3.864 6.309 -5.886 1.00 0.00 C
1166
+ ATOM 1165 CB TYR B 72 6.071 6.335 -7.065 1.00 0.00 C
1167
+ ATOM 1166 O TYR B 72 3.712 6.313 -4.662 1.00 0.00 O
1168
+ ATOM 1167 CG TYR B 72 6.784 5.552 -5.989 1.00 0.00 C
1169
+ ATOM 1168 CD1 TYR B 72 7.843 6.113 -5.280 1.00 0.00 C
1170
+ ATOM 1169 CD2 TYR B 72 6.402 4.251 -5.681 1.00 0.00 C
1171
+ ATOM 1170 CE1 TYR B 72 8.506 5.396 -4.289 1.00 0.00 C
1172
+ ATOM 1171 CE2 TYR B 72 7.056 3.524 -4.692 1.00 0.00 C
1173
+ ATOM 1172 OH TYR B 72 8.758 3.389 -3.022 1.00 0.00 O
1174
+ ATOM 1173 CZ TYR B 72 8.105 4.104 -4.003 1.00 0.00 C
1175
+ ATOM 1174 N SER B 73 2.874 5.797 -6.607 1.00 0.00 N
1176
+ ATOM 1175 CA SER B 73 1.971 4.712 -6.235 1.00 0.00 C
1177
+ ATOM 1176 C SER B 73 2.280 3.441 -7.018 1.00 0.00 C
1178
+ ATOM 1177 CB SER B 73 0.516 5.122 -6.465 1.00 0.00 C
1179
+ ATOM 1178 O SER B 73 2.768 3.506 -8.148 1.00 0.00 O
1180
+ ATOM 1179 OG SER B 73 0.210 5.134 -7.849 1.00 0.00 O
1181
+ ATOM 1180 N MET B 74 2.536 2.477 -6.322 1.00 0.00 N
1182
+ ATOM 1181 CA MET B 74 2.530 1.219 -7.062 1.00 0.00 C
1183
+ ATOM 1182 C MET B 74 1.113 0.838 -7.477 1.00 0.00 C
1184
+ ATOM 1183 CB MET B 74 3.148 0.098 -6.223 1.00 0.00 C
1185
+ ATOM 1184 O MET B 74 0.242 0.650 -6.627 1.00 0.00 O
1186
+ ATOM 1185 CG MET B 74 4.629 0.289 -5.941 1.00 0.00 C
1187
+ ATOM 1186 SD MET B 74 5.684 -0.163 -7.373 1.00 0.00 S
1188
+ ATOM 1187 CE MET B 74 5.569 -1.972 -7.296 1.00 0.00 C
1189
+ ATOM 1188 N ASN B 75 0.326 1.884 -8.068 1.00 0.00 N
1190
+ ATOM 1189 CA ASN B 75 -0.928 1.726 -8.797 1.00 0.00 C
1191
+ ATOM 1190 C ASN B 75 -0.690 1.229 -10.220 1.00 0.00 C
1192
+ ATOM 1191 CB ASN B 75 -1.705 3.044 -8.819 1.00 0.00 C
1193
+ ATOM 1192 O ASN B 75 0.249 1.668 -10.887 1.00 0.00 O
1194
+ ATOM 1193 CG ASN B 75 -2.301 3.392 -7.468 1.00 0.00 C
1195
+ ATOM 1194 ND2 ASN B 75 -2.627 4.664 -7.274 1.00 0.00 N
1196
+ ATOM 1195 OD1 ASN B 75 -2.466 2.525 -6.607 1.00 0.00 O
1197
+ ATOM 1196 N ALA B 76 -0.542 0.064 -10.618 1.00 0.00 N
1198
+ ATOM 1197 CA ALA B 76 -0.968 -0.736 -11.764 1.00 0.00 C
1199
+ ATOM 1198 C ALA B 76 0.230 -1.176 -12.601 1.00 0.00 C
1200
+ ATOM 1199 CB ALA B 76 -1.954 0.049 -12.624 1.00 0.00 C
1201
+ ATOM 1200 O ALA B 76 1.157 -0.394 -12.830 1.00 0.00 O
1202
+ ATOM 1201 OXT ALA B 76 -0.209 -2.352 -12.900 1.00 0.00 O
1203
+ TER 1202 ALA B 76
1204
+ END
1gyy/1gyy_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1mau/1mau_ligand.mol2 ADDED
@@ -0,0 +1,104 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1mau_ligand
7
+ 43 45 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 PG 48.2340 21.6840 35.6150 P.3 1 ATP 0.1879
14
+ 2 O1G 48.0940 22.3270 36.9440 O.co2 1 ATP -0.6091
15
+ 3 O2G 47.8940 20.2540 35.7350 O.co2 1 ATP -0.6091
16
+ 4 O3G 47.3930 22.3760 34.6200 O.co2 1 ATP -0.6091
17
+ 5 PB 50.7020 23.0750 34.8690 P.3 1 ATP 0.3553
18
+ 6 O1B 50.2880 24.3730 35.4560 O.co2 1 ATP -0.5652
19
+ 7 O2B 50.8460 23.2570 33.4260 O.co2 1 ATP -0.5652
20
+ 8 O3B 49.7580 21.8320 35.1470 O.3 1 ATP -0.1546
21
+ 9 PA 52.6450 22.2360 36.9410 P.3 1 ATP 0.3266
22
+ 10 O1A 51.5640 22.5940 37.8690 O.co2 1 ATP -0.5692
23
+ 11 O2A 53.1090 20.8330 36.9420 O.co2 1 ATP -0.5692
24
+ 12 O3A 52.1400 22.6420 35.4620 O.3 1 ATP -0.1171
25
+ 13 O5 53.8540 23.1790 37.2220 O.3 1 ATP -0.2441
26
+ 14 C5 55.2470 22.7790 36.9580 C.3 1 ATP 0.1131
27
+ 15 C4 56.0970 23.9690 36.8190 C.3 1 ATP 0.1189
28
+ 16 O4 55.7680 24.7410 35.6510 O.3 1 ATP -0.3364
29
+ 17 C3 56.1640 25.0010 37.9700 C.3 1 ATP 0.1149
30
+ 18 O3 57.4990 25.4720 38.1430 O.3 1 ATP -0.3864
31
+ 19 C2 55.2440 26.0540 37.3770 C.3 1 ATP 0.1385
32
+ 20 O2 55.2300 27.3350 37.9540 O.3 1 ATP -0.3836
33
+ 21 C1 55.7140 26.0930 35.9170 C.3 1 ATP 0.2010
34
+ 22 N9 54.6580 26.6480 34.9860 N.pl3 1 ATP -0.1919
35
+ 23 C8 53.3480 26.2050 34.8590 C.2 1 ATP 0.1123
36
+ 24 N7 52.6410 26.9170 33.9390 N.2 1 ATP -0.2958
37
+ 25 C5 53.5520 27.8320 33.4740 C.ar 1 ATP 0.1045
38
+ 26 C6 53.4070 28.8750 32.4820 C.ar 1 ATP 0.1298
39
+ 27 N6 52.2910 29.1220 31.8120 N.pl3 1 ATP -0.3152
40
+ 28 N1 54.5430 29.6430 32.2360 N.ar 1 ATP -0.2698
41
+ 29 C2 55.7790 29.4540 32.8870 C.ar 1 ATP 0.0533
42
+ 30 N3 55.9000 28.4530 33.8420 N.ar 1 ATP -0.2714
43
+ 31 C4 54.8050 27.6710 34.1150 C.ar 1 ATP 0.1613
44
+ 32 H1 55.2871 22.1929 36.0280 H 1 ATP 0.0648
45
+ 33 H2 55.6140 22.1657 37.7941 H 1 ATP 0.0648
46
+ 34 H3 57.1173 23.5782 36.6912 H 1 ATP 0.0651
47
+ 35 H4 55.7818 24.6019 38.9211 H 1 ATP 0.0648
48
+ 36 H5 58.0674 24.7399 38.3513 H 1 ATP 0.2100
49
+ 37 H6 54.2112 25.6786 37.4257 H 1 ATP 0.0676
50
+ 38 H7 54.6139 27.8855 37.4852 H 1 ATP 0.2101
51
+ 39 H8 56.6748 26.6144 35.7947 H 1 ATP 0.0996
52
+ 40 H9 52.9317 25.3783 35.4327 H 1 ATP 0.1349
53
+ 41 H10 52.2641 29.8838 31.1193 H 1 ATP 0.1820
54
+ 42 H11 51.4503 28.5523 31.9839 H 1 ATP 0.1820
55
+ 43 H12 56.6271 30.0841 32.6444 H 1 ATP 0.0996
56
+ @<TRIPOS>BOND
57
+ 1 1 2 ar
58
+ 2 1 3 ar
59
+ 3 1 4 ar
60
+ 4 8 1 1
61
+ 5 5 6 ar
62
+ 6 5 7 ar
63
+ 7 5 8 1
64
+ 8 12 5 1
65
+ 9 9 10 ar
66
+ 10 9 11 ar
67
+ 11 9 12 1
68
+ 12 9 13 1
69
+ 13 13 14 1
70
+ 14 14 15 1
71
+ 15 15 16 1
72
+ 16 15 17 1
73
+ 17 16 21 1
74
+ 18 17 18 1
75
+ 19 17 19 1
76
+ 20 19 20 1
77
+ 21 19 21 1
78
+ 22 21 22 1
79
+ 23 22 23 1
80
+ 24 22 31 1
81
+ 25 23 24 2
82
+ 26 24 25 1
83
+ 27 25 26 ar
84
+ 28 25 31 ar
85
+ 29 26 27 1
86
+ 30 26 28 ar
87
+ 31 28 29 ar
88
+ 32 29 30 ar
89
+ 33 30 31 ar
90
+ 34 14 32 1
91
+ 35 14 33 1
92
+ 36 15 34 1
93
+ 37 17 35 1
94
+ 38 18 36 1
95
+ 39 19 37 1
96
+ 40 20 38 1
97
+ 41 21 39 1
98
+ 42 23 40 1
99
+ 43 27 41 1
100
+ 44 27 42 1
101
+ 45 29 43 1
102
+ @<TRIPOS>SUBSTRUCTURE
103
+ 1 ATP 1
104
+
1mau/1mau_ligand.sdf ADDED
@@ -0,0 +1,102 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1mau_ligand
2
+ -I-interpret-
3
+
4
+ 47 49 0 0 0 0 0 0 0 0999 V2000
5
+ 48.2340 21.6840 35.6150 P 0 0 0 0 0
6
+ 48.0940 22.3270 36.9440 O 0 0 0 0 0
7
+ 47.8940 20.2540 35.7350 O 0 0 0 0 0
8
+ 47.3930 22.3760 34.6200 O 0 0 0 0 0
9
+ 50.7020 23.0750 34.8690 P 0 0 0 0 0
10
+ 50.2880 24.3730 35.4560 O 0 0 0 0 0
11
+ 50.8460 23.2570 33.4260 O 0 0 0 0 0
12
+ 49.7580 21.8320 35.1470 O 0 0 0 0 0
13
+ 52.6450 22.2360 36.9410 P 0 0 0 0 0
14
+ 51.5640 22.5940 37.8690 O 0 0 0 0 0
15
+ 53.1090 20.8330 36.9420 O 0 0 0 0 0
16
+ 52.1400 22.6420 35.4620 O 0 0 0 0 0
17
+ 53.8540 23.1790 37.2220 O 0 0 0 0 0
18
+ 55.2470 22.7790 36.9580 C 0 0 0 0 0
19
+ 56.0970 23.9690 36.8190 C 0 0 0 0 0
20
+ 55.7680 24.7410 35.6510 O 0 0 0 0 0
21
+ 56.1640 25.0010 37.9700 C 0 0 0 0 0
22
+ 57.4990 25.4720 38.1430 O 0 0 0 0 0
23
+ 55.2440 26.0540 37.3770 C 0 0 0 0 0
24
+ 55.2300 27.3350 37.9540 O 0 0 0 0 0
25
+ 55.7140 26.0930 35.9170 C 0 0 0 0 0
26
+ 54.6580 26.6480 34.9860 N 0 0 0 0 0
27
+ 53.3480 26.2050 34.8590 C 0 0 0 0 0
28
+ 52.6410 26.9170 33.9390 N 0 0 0 0 0
29
+ 53.5520 27.8320 33.4740 C 0 0 0 0 0
30
+ 53.4070 28.8750 32.4820 C 0 0 0 0 0
31
+ 52.2910 29.1220 31.8120 N 0 0 0 0 0
32
+ 54.5430 29.6430 32.2360 N 0 0 0 0 0
33
+ 55.7790 29.4540 32.8870 C 0 0 0 0 0
34
+ 55.9000 28.4530 33.8420 N 0 0 0 0 0
35
+ 54.8050 27.6710 34.1150 C 0 0 0 0 0
36
+ 48.3141 23.2587 36.8723 H 0 0 0 0 0
37
+ 47.6477 23.3005 34.5749 H 0 0 0 0 0
38
+ 50.1874 24.2758 36.4058 H 0 0 0 0 0
39
+ 53.8123 20.7293 36.2969 H 0 0 0 0 0
40
+ 55.2844 22.2031 36.0333 H 0 0 0 0 0
41
+ 55.6096 22.1760 37.7905 H 0 0 0 0 0
42
+ 57.0655 23.4700 36.7856 H 0 0 0 0 0
43
+ 55.8825 24.6513 38.9633 H 0 0 0 0 0
44
+ 57.5216 26.1102 38.8598 H 0 0 0 0 0
45
+ 54.2052 25.7732 37.5503 H 0 0 0 0 0
46
+ 54.6074 27.8913 37.4803 H 0 0 0 0 0
47
+ 56.6159 26.6903 35.7829 H 0 0 0 0 0
48
+ 52.9313 25.3775 35.4333 H 0 0 0 0 0
49
+ 51.4585 28.5578 31.9822 H 0 0 0 0 0
50
+ 52.2644 29.8764 31.1260 H 0 0 0 0 0
51
+ 56.6317 30.0876 32.6431 H 0 0 0 0 0
52
+ 1 2 1 0 0 0
53
+ 1 3 2 0 0 0
54
+ 1 4 1 0 0 0
55
+ 8 1 1 0 0 0
56
+ 5 6 1 0 0 0
57
+ 5 7 2 0 0 0
58
+ 5 8 1 0 0 0
59
+ 12 5 1 0 0 0
60
+ 9 10 2 0 0 0
61
+ 9 11 1 0 0 0
62
+ 9 12 1 0 0 0
63
+ 9 13 1 0 0 0
64
+ 13 14 1 0 0 0
65
+ 14 15 1 0 0 0
66
+ 15 16 1 0 0 0
67
+ 15 17 1 0 0 0
68
+ 16 21 1 0 0 0
69
+ 17 18 1 0 0 0
70
+ 17 19 1 0 0 0
71
+ 19 20 1 0 0 0
72
+ 19 21 1 0 0 0
73
+ 21 22 1 0 0 0
74
+ 22 23 4 0 0 0
75
+ 22 31 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
+ 25 31 4 0 0 0
80
+ 26 27 1 0 0 0
81
+ 26 28 4 0 0 0
82
+ 28 29 4 0 0 0
83
+ 29 30 4 0 0 0
84
+ 30 31 4 0 0 0
85
+ 2 32 1 0 0 0
86
+ 4 33 1 0 0 0
87
+ 6 34 1 0 0 0
88
+ 11 35 1 0 0 0
89
+ 14 36 1 0 0 0
90
+ 14 37 1 0 0 0
91
+ 15 38 1 0 0 0
92
+ 17 39 1 0 0 0
93
+ 18 40 1 0 0 0
94
+ 19 41 1 0 0 0
95
+ 20 42 1 0 0 0
96
+ 21 43 1 0 0 0
97
+ 23 44 1 0 0 0
98
+ 27 45 1 0 0 0
99
+ 27 46 1 0 0 0
100
+ 29 47 1 0 0 0
101
+ M END
102
+ $$$$
1mau/1mau_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1mau/1mau_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1nvs/1nvs_ligand.mol2 ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1nvs_ligand
7
+ 45 52 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N18 6.3370 10.2630 19.4530 N.am 1 UCM -0.2028
14
+ 2 C29 4.9270 9.6930 19.4870 C.2 1 UCM 0.2252
15
+ 3 O30 3.9870 10.2130 20.0680 O.2 1 UCM -0.3729
16
+ 4 C10 4.8800 8.4450 18.7220 C.ar 1 UCM 0.0532
17
+ 5 C09 3.7830 7.5530 18.4640 C.ar 1 UCM 0.0115
18
+ 6 C15 2.3870 7.4760 18.7990 C.ar 1 UCM -0.0029
19
+ 7 C16 1.8740 6.2920 18.1930 C.ar 1 UCM 0.0710
20
+ 8 C34 0.4900 5.9220 18.3350 C.ar 1 UCM -0.0395
21
+ 9 C33 -0.4050 6.7390 19.0910 C.ar 1 UCM -0.0727
22
+ 10 C32 0.0850 7.9280 19.7090 C.ar 1 UCM -0.0745
23
+ 11 C31 1.4600 8.2870 19.5600 C.ar 1 UCM -0.0676
24
+ 12 N17 2.9280 5.6750 17.5190 N.pl3 1 UCM -0.2318
25
+ 13 C08 4.0930 6.4170 17.6690 C.ar 1 UCM 0.1062
26
+ 14 C07 5.3640 6.1650 17.1600 C.ar 1 UCM 0.1062
27
+ 15 N06 5.8000 5.1030 16.3760 N.pl3 1 UCM -0.2318
28
+ 16 C14 7.1480 5.2390 16.0860 C.ar 1 UCM 0.0710
29
+ 17 C13 7.6020 6.4390 16.7080 C.ar 1 UCM -0.0029
30
+ 18 C22 8.9950 6.7870 16.5340 C.ar 1 UCM -0.0676
31
+ 19 C21 9.8900 5.9780 15.7760 C.ar 1 UCM -0.0745
32
+ 20 C20 9.4120 4.7830 15.1670 C.ar 1 UCM -0.0727
33
+ 21 C19 8.0420 4.4130 15.3190 C.ar 1 UCM -0.0395
34
+ 22 C12 6.4740 7.0150 17.3860 C.ar 1 UCM 0.0115
35
+ 23 C11 6.2080 8.1800 18.1890 C.ar 1 UCM 0.0532
36
+ 24 C27 7.0980 9.2560 18.6150 C.2 1 UCM 0.2252
37
+ 25 O28 8.2800 9.3470 18.3440 O.2 1 UCM -0.3729
38
+ 26 C05 4.9590 3.9740 15.9060 C.3 1 UCM 0.1630
39
+ 27 O01 3.9990 3.6000 16.9070 O.3 1 UCM -0.3201
40
+ 28 C02 2.8140 4.4020 16.7530 C.3 1 UCM 0.1630
41
+ 29 C03 2.7220 4.6730 15.2460 C.3 1 UCM 0.0050
42
+ 30 C04 4.1190 4.3910 14.6920 C.3 1 UCM 0.0050
43
+ 31 H1 6.6789 11.0999 19.8804 H 1 UCM 0.2207
44
+ 32 H2 0.1243 5.0164 17.8646 H 1 UCM 0.0541
45
+ 33 H3 -1.4469 6.4583 19.1943 H 1 UCM 0.0570
46
+ 34 H4 -0.5823 8.5557 20.2885 H 1 UCM 0.0519
47
+ 35 H5 1.8201 9.1944 20.0312 H 1 UCM 0.0578
48
+ 36 H6 9.3705 7.6932 16.9955 H 1 UCM 0.0578
49
+ 37 H7 10.9278 6.2703 15.6637 H 1 UCM 0.0519
50
+ 38 H8 10.0848 4.1578 14.5912 H 1 UCM 0.0570
51
+ 39 H9 7.6734 3.5056 14.8545 H 1 UCM 0.0541
52
+ 40 H10 5.6044 3.1199 15.6532 H 1 UCM 0.0934
53
+ 41 H11 1.9280 3.8495 17.0990 H 1 UCM 0.0934
54
+ 42 H12 2.4394 5.7198 15.0605 H 1 UCM 0.0318
55
+ 43 H13 1.9822 4.0054 14.7802 H 1 UCM 0.0318
56
+ 44 H14 4.0829 3.5788 13.9510 H 1 UCM 0.0318
57
+ 45 H15 4.5381 5.2947 14.2255 H 1 UCM 0.0318
58
+ @<TRIPOS>BOND
59
+ 1 2 1 am
60
+ 2 1 24 am
61
+ 3 2 3 2
62
+ 4 2 4 1
63
+ 5 4 5 ar
64
+ 6 4 23 ar
65
+ 7 5 6 1
66
+ 8 5 13 ar
67
+ 9 6 7 ar
68
+ 10 6 11 ar
69
+ 11 7 8 ar
70
+ 12 7 12 1
71
+ 13 8 9 ar
72
+ 14 9 10 ar
73
+ 15 11 10 ar
74
+ 16 12 13 1
75
+ 17 12 28 1
76
+ 18 13 14 ar
77
+ 19 14 15 1
78
+ 20 14 22 ar
79
+ 21 15 16 1
80
+ 22 15 26 1
81
+ 23 16 17 ar
82
+ 24 16 21 ar
83
+ 25 17 18 ar
84
+ 26 22 17 1
85
+ 27 18 19 ar
86
+ 28 19 20 ar
87
+ 29 21 20 ar
88
+ 30 22 23 ar
89
+ 31 23 24 1
90
+ 32 24 25 2
91
+ 33 26 27 1
92
+ 34 26 30 1
93
+ 35 28 27 1
94
+ 36 28 29 1
95
+ 37 29 30 1
96
+ 38 1 31 1
97
+ 39 8 32 1
98
+ 40 9 33 1
99
+ 41 10 34 1
100
+ 42 11 35 1
101
+ 43 18 36 1
102
+ 44 19 37 1
103
+ 45 20 38 1
104
+ 46 21 39 1
105
+ 47 26 40 1
106
+ 48 28 41 1
107
+ 49 29 42 1
108
+ 50 29 43 1
109
+ 51 30 44 1
110
+ 52 30 45 1
111
+ @<TRIPOS>SUBSTRUCTURE
112
+ 1 UCM 1
113
+
1nvs/1nvs_ligand.sdf ADDED
@@ -0,0 +1,103 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1nvs_ligand
2
+ -I-interpret-
3
+
4
+ 45 52 0 0 0 0 0 0 0 0999 V2000
5
+ 6.3370 10.2630 19.4530 N 0 0 0 0 0
6
+ 4.9270 9.6930 19.4870 C 0 0 0 0 0
7
+ 3.9870 10.2130 20.0680 O 0 0 0 0 0
8
+ 4.8800 8.4450 18.7220 C 0 0 0 0 0
9
+ 3.7830 7.5530 18.4640 C 0 0 0 0 0
10
+ 2.3870 7.4760 18.7990 C 0 0 0 0 0
11
+ 1.8740 6.2920 18.1930 C 0 0 0 0 0
12
+ 0.4900 5.9220 18.3350 C 0 0 0 0 0
13
+ -0.4050 6.7390 19.0910 C 0 0 0 0 0
14
+ 0.0850 7.9280 19.7090 C 0 0 0 0 0
15
+ 1.4600 8.2870 19.5600 C 0 0 0 0 0
16
+ 2.9280 5.6750 17.5190 N 0 0 0 0 0
17
+ 4.0930 6.4170 17.6690 C 0 0 0 0 0
18
+ 5.3640 6.1650 17.1600 C 0 0 0 0 0
19
+ 5.8000 5.1030 16.3760 N 0 0 0 0 0
20
+ 7.1480 5.2390 16.0860 C 0 0 0 0 0
21
+ 7.6020 6.4390 16.7080 C 0 0 0 0 0
22
+ 8.9950 6.7870 16.5340 C 0 0 0 0 0
23
+ 9.8900 5.9780 15.7760 C 0 0 0 0 0
24
+ 9.4120 4.7830 15.1670 C 0 0 0 0 0
25
+ 8.0420 4.4130 15.3190 C 0 0 0 0 0
26
+ 6.4740 7.0150 17.3860 C 0 0 0 0 0
27
+ 6.2080 8.1800 18.1890 C 0 0 0 0 0
28
+ 7.0980 9.2560 18.6150 C 0 0 0 0 0
29
+ 8.2800 9.3470 18.3440 O 0 0 0 0 0
30
+ 4.9590 3.9740 15.9060 C 0 0 0 0 0
31
+ 3.9990 3.6000 16.9070 O 0 0 0 0 0
32
+ 2.8140 4.4020 16.7530 C 0 0 0 0 0
33
+ 2.7220 4.6730 15.2460 C 0 0 0 0 0
34
+ 4.1190 4.3910 14.6920 C 0 0 0 0 0
35
+ 6.6857 11.1167 19.8889 H 0 0 0 0 0
36
+ 0.1223 5.0114 17.8620 H 0 0 0 0 0
37
+ -1.4527 6.4568 19.1949 H 0 0 0 0 0
38
+ -0.5860 8.5591 20.2917 H 0 0 0 0 0
39
+ 1.8221 9.1994 20.0338 H 0 0 0 0 0
40
+ 9.3726 7.6982 16.9980 H 0 0 0 0 0
41
+ 10.9335 6.2719 15.6631 H 0 0 0 0 0
42
+ 10.0885 4.1544 14.5880 H 0 0 0 0 0
43
+ 7.6714 3.5006 14.8519 H 0 0 0 0 0
44
+ 5.6441 3.1592 15.6716 H 0 0 0 0 0
45
+ 1.9250 3.9006 17.1355 H 0 0 0 0 0
46
+ 2.4124 5.6983 15.0435 H 0 0 0 0 0
47
+ 1.9704 4.0413 14.7725 H 0 0 0 0 0
48
+ 4.0989 3.6110 13.9309 H 0 0 0 0 0
49
+ 4.5381 5.2663 14.1956 H 0 0 0 0 0
50
+ 2 1 1 0 0 0
51
+ 1 24 1 0 0 0
52
+ 2 3 2 0 0 0
53
+ 2 4 1 0 0 0
54
+ 4 5 4 0 0 0
55
+ 4 23 4 0 0 0
56
+ 5 6 4 0 0 0
57
+ 5 13 4 0 0 0
58
+ 6 7 4 0 0 0
59
+ 6 11 4 0 0 0
60
+ 7 8 4 0 0 0
61
+ 7 12 4 0 0 0
62
+ 8 9 4 0 0 0
63
+ 9 10 4 0 0 0
64
+ 11 10 4 0 0 0
65
+ 12 13 4 0 0 0
66
+ 12 28 1 0 0 0
67
+ 13 14 4 0 0 0
68
+ 14 15 4 0 0 0
69
+ 14 22 4 0 0 0
70
+ 15 16 4 0 0 0
71
+ 15 26 1 0 0 0
72
+ 16 17 4 0 0 0
73
+ 16 21 4 0 0 0
74
+ 17 18 4 0 0 0
75
+ 22 17 4 0 0 0
76
+ 18 19 4 0 0 0
77
+ 19 20 4 0 0 0
78
+ 21 20 4 0 0 0
79
+ 22 23 4 0 0 0
80
+ 23 24 1 0 0 0
81
+ 24 25 2 0 0 0
82
+ 26 27 1 0 0 0
83
+ 26 30 1 0 0 0
84
+ 28 27 1 0 0 0
85
+ 28 29 1 0 0 0
86
+ 29 30 1 0 0 0
87
+ 1 31 1 0 0 0
88
+ 8 32 1 0 0 0
89
+ 9 33 1 0 0 0
90
+ 10 34 1 0 0 0
91
+ 11 35 1 0 0 0
92
+ 18 36 1 0 0 0
93
+ 19 37 1 0 0 0
94
+ 20 38 1 0 0 0
95
+ 21 39 1 0 0 0
96
+ 26 40 1 0 0 0
97
+ 28 41 1 0 0 0
98
+ 29 42 1 0 0 0
99
+ 29 43 1 0 0 0
100
+ 30 44 1 0 0 0
101
+ 30 45 1 0 0 0
102
+ M END
103
+ $$$$
1nvs/1nvs_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1nvs/1nvs_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1o4j/1o4j_ligand.mol2 ADDED
@@ -0,0 +1,66 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1o4j_ligand
7
+ 25 25 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 21.7570 32.4490 16.3470 C.ar 1 IS2 -0.0227
14
+ 2 C2 20.6130 32.8340 17.1460 C.ar 1 IS2 -0.0394
15
+ 3 C3 19.4720 31.9850 17.2430 C.ar 1 IS2 -0.0068
16
+ 4 C4 19.5130 30.6620 16.6520 C.ar 1 IS2 0.1211
17
+ 5 C5 20.7170 30.2180 16.0540 C.ar 1 IS2 -0.0068
18
+ 6 C6 21.8440 31.0750 15.9460 C.ar 1 IS2 -0.0394
19
+ 7 N11 18.3580 29.8120 16.6040 N.am 1 IS2 -0.1876
20
+ 8 C12 17.1160 30.2680 17.0430 C.2 1 IS2 0.3076
21
+ 9 O13 17.0760 31.1770 17.8170 O.2 1 IS2 -0.3258
22
+ 10 P14 15.9250 28.9850 17.2550 P.3 1 IS2 0.0655
23
+ 11 O15 14.3950 29.5520 16.7260 O.co2 1 IS2 -0.6700
24
+ 12 O16 15.9300 28.5900 18.6860 O.co2 1 IS2 -0.6700
25
+ 13 O17 16.3060 27.9070 16.4040 O.co2 1 IS2 -0.6700
26
+ 14 C18 23.0150 33.2810 16.4030 C.3 1 IS2 -0.0120
27
+ 15 C19 22.6800 34.8080 16.2980 C.3 1 IS2 -0.0518
28
+ 16 H1 20.6241 33.7791 17.6768 H 1 IS2 0.0635
29
+ 17 H2 18.5797 32.3264 17.7552 H 1 IS2 0.0682
30
+ 18 H3 20.7796 29.2056 15.6717 H 1 IS2 0.0682
31
+ 19 H4 22.7785 30.6871 15.5569 H 1 IS2 0.0635
32
+ 20 H5 18.4451 28.8804 16.2511 H 1 IS2 0.2703
33
+ 21 H6 23.6716 32.9980 15.5671 H 1 IS2 0.0483
34
+ 22 H7 23.5310 33.0901 17.3555 H 1 IS2 0.0483
35
+ 23 H8 23.6115 35.3915 16.3411 H 1 IS2 0.0260
36
+ 24 H9 22.0264 35.0984 17.1338 H 1 IS2 0.0260
37
+ 25 H10 22.1670 35.0062 15.3454 H 1 IS2 0.0260
38
+ @<TRIPOS>BOND
39
+ 1 1 2 ar
40
+ 2 1 6 ar
41
+ 3 1 14 1
42
+ 4 2 3 ar
43
+ 5 3 4 ar
44
+ 6 4 5 ar
45
+ 7 4 7 1
46
+ 8 5 6 ar
47
+ 9 7 8 am
48
+ 10 8 9 2
49
+ 11 8 10 1
50
+ 12 10 11 ar
51
+ 13 10 12 ar
52
+ 14 10 13 ar
53
+ 15 14 15 1
54
+ 16 2 16 1
55
+ 17 3 17 1
56
+ 18 5 18 1
57
+ 19 6 19 1
58
+ 20 7 20 1
59
+ 21 14 21 1
60
+ 22 14 22 1
61
+ 23 15 23 1
62
+ 24 15 24 1
63
+ 25 15 25 1
64
+ @<TRIPOS>SUBSTRUCTURE
65
+ 1 IS2 1
66
+
1o4j/1o4j_ligand.sdf ADDED
@@ -0,0 +1,60 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1o4j_ligand
2
+ -I-interpret-
3
+
4
+ 27 27 0 0 0 0 0 0 0 0999 V2000
5
+ 21.7570 32.4490 16.3470 C 0 0 0 0 0
6
+ 20.6130 32.8340 17.1460 C 0 0 0 0 0
7
+ 19.4720 31.9850 17.2430 C 0 0 0 0 0
8
+ 19.5130 30.6620 16.6520 C 0 0 0 0 0
9
+ 20.7170 30.2180 16.0540 C 0 0 0 0 0
10
+ 21.8440 31.0750 15.9460 C 0 0 0 0 0
11
+ 18.3580 29.8120 16.6040 N 0 0 0 0 0
12
+ 17.1160 30.2680 17.0430 C 0 0 0 0 0
13
+ 17.0760 31.1770 17.8170 O 0 0 0 0 0
14
+ 15.9250 28.9850 17.2550 P 0 0 0 0 0
15
+ 14.3950 29.5520 16.7260 O 0 0 0 0 0
16
+ 15.9300 28.5900 18.6860 O 0 0 0 0 0
17
+ 16.3060 27.9070 16.4040 O 0 0 0 0 0
18
+ 23.0150 33.2810 16.4030 C 0 0 0 0 0
19
+ 22.6800 34.8080 16.2980 C 0 0 0 0 0
20
+ 20.6241 33.7843 17.6798 H 0 0 0 0 0
21
+ 18.5748 32.3283 17.7581 H 0 0 0 0 0
22
+ 20.7800 29.2000 15.6696 H 0 0 0 0 0
23
+ 22.7836 30.6850 15.5548 H 0 0 0 0 0
24
+ 18.4469 28.8618 16.2440 H 0 0 0 0 0
25
+ 14.1145 30.2807 17.2844 H 0 0 0 0 0
26
+ 15.6689 29.3404 19.2248 H 0 0 0 0 0
27
+ 23.6560 33.0042 15.5660 H 0 0 0 0 0
28
+ 23.5155 33.0963 17.3535 H 0 0 0 0 0
29
+ 22.1717 35.0031 15.3537 H 0 0 0 0 0
30
+ 22.0324 35.0944 17.1266 H 0 0 0 0 0
31
+ 23.6037 35.3851 16.3409 H 0 0 0 0 0
32
+ 1 2 4 0 0 0
33
+ 1 6 4 0 0 0
34
+ 1 14 1 0 0 0
35
+ 2 3 4 0 0 0
36
+ 3 4 4 0 0 0
37
+ 4 5 4 0 0 0
38
+ 4 7 1 0 0 0
39
+ 5 6 4 0 0 0
40
+ 7 8 1 0 0 0
41
+ 8 9 2 0 0 0
42
+ 8 10 1 0 0 0
43
+ 10 11 1 0 0 0
44
+ 10 12 1 0 0 0
45
+ 10 13 2 0 0 0
46
+ 14 15 1 0 0 0
47
+ 2 16 1 0 0 0
48
+ 3 17 1 0 0 0
49
+ 5 18 1 0 0 0
50
+ 6 19 1 0 0 0
51
+ 7 20 1 0 0 0
52
+ 11 21 1 0 0 0
53
+ 12 22 1 0 0 0
54
+ 14 23 1 0 0 0
55
+ 14 24 1 0 0 0
56
+ 15 25 1 0 0 0
57
+ 15 26 1 0 0 0
58
+ 15 27 1 0 0 0
59
+ M END
60
+ $$$$
1o4j/1o4j_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,857 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ATOM 1 C SER A 1 2.172 16.461 6.882 1.00 85.22 C
2
+ ATOM 2 CA SER A 1 1.888 16.036 5.444 1.00 83.91 C
3
+ ATOM 3 CB SER A 1 1.026 17.094 4.753 1.00 76.30 C
4
+ ATOM 4 N SER A 1 1.235 14.733 5.397 1.00 81.15 N
5
+ ATOM 5 O SER A 1 1.363 16.216 7.778 1.00 79.91 O
6
+ ATOM 6 OG SER A 1 1.577 18.387 4.930 1.00 58.82 O
7
+ ATOM 7 C ILE A 2 2.789 18.371 9.076 1.00 89.89 C
8
+ ATOM 8 CA ILE A 2 3.774 17.330 8.550 1.00 89.54 C
9
+ ATOM 9 CB ILE A 2 5.208 17.907 8.540 1.00 85.75 C
10
+ ATOM 10 CD1 ILE A 2 7.206 18.345 10.083 1.00 66.44 C
11
+ ATOM 11 CG1 ILE A 2 5.702 18.135 9.973 1.00 68.81 C
12
+ ATOM 12 CG2 ILE A 2 5.263 19.204 7.728 1.00 69.00 C
13
+ ATOM 13 N ILE A 2 3.366 16.892 7.220 1.00 87.85 N
14
+ ATOM 14 O ILE A 2 2.564 18.466 10.285 1.00 88.71 O
15
+ ATOM 15 C GLN A 3 -0.042 19.612 9.227 1.00 89.59 C
16
+ ATOM 16 CA GLN A 3 1.196 20.164 8.525 1.00 89.66 C
17
+ ATOM 17 CB GLN A 3 0.787 20.944 7.275 1.00 85.50 C
18
+ ATOM 18 CD GLN A 3 1.512 22.441 5.366 1.00 68.90 C
19
+ ATOM 19 CG GLN A 3 1.920 21.753 6.656 1.00 73.15 C
20
+ ATOM 20 N GLN A 3 2.126 19.093 8.178 1.00 88.13 N
21
+ ATOM 21 NE2 GLN A 3 2.398 23.278 4.836 1.00 60.38 N
22
+ ATOM 22 O GLN A 3 -0.741 20.345 9.930 1.00 87.90 O
23
+ ATOM 23 OE1 GLN A 3 0.412 22.223 4.851 1.00 70.01 O
24
+ ATOM 24 C ALA A 4 -1.218 17.323 11.045 1.00 91.76 C
25
+ ATOM 25 CA ALA A 4 -1.466 17.768 9.606 1.00 91.67 C
26
+ ATOM 26 CB ALA A 4 -1.932 16.586 8.760 1.00 89.68 C
27
+ ATOM 27 N ALA A 4 -0.267 18.367 9.027 1.00 91.42 N
28
+ ATOM 28 O ALA A 4 -2.155 16.961 11.760 1.00 90.63 O
29
+ ATOM 29 C GLU A 5 -0.000 17.905 13.752 1.00 94.39 C
30
+ ATOM 30 CA GLU A 5 0.367 16.851 12.712 1.00 94.54 C
31
+ ATOM 31 CB GLU A 5 1.857 16.512 12.810 1.00 93.84 C
32
+ ATOM 32 CD GLU A 5 1.713 14.044 12.229 1.00 87.69 C
33
+ ATOM 33 CG GLU A 5 2.299 15.400 11.870 1.00 91.23 C
34
+ ATOM 34 N GLU A 5 0.031 17.298 11.364 1.00 94.21 N
35
+ ATOM 35 O GLU A 5 0.294 19.089 13.575 1.00 93.72 O
36
+ ATOM 36 OE1 GLU A 5 1.319 13.843 13.401 1.00 87.69 O
37
+ ATOM 37 OE2 GLU A 5 1.650 13.173 11.333 1.00 87.92 O
38
+ ATOM 38 C GLU A 6 0.160 19.026 16.635 1.00 94.77 C
39
+ ATOM 39 CA GLU A 6 -1.036 18.348 15.973 1.00 94.58 C
40
+ ATOM 40 CB GLU A 6 -1.854 17.586 17.019 1.00 93.02 C
41
+ ATOM 41 CD GLU A 6 -4.025 16.388 17.573 1.00 77.11 C
42
+ ATOM 42 CG GLU A 6 -3.206 17.105 16.512 1.00 82.90 C
43
+ ATOM 43 N GLU A 6 -0.609 17.450 14.904 1.00 94.47 N
44
+ ATOM 44 O GLU A 6 0.054 20.157 17.111 1.00 94.21 O
45
+ ATOM 45 OE1 GLU A 6 -3.458 16.013 18.626 1.00 75.22 O
46
+ ATOM 46 OE2 GLU A 6 -5.241 16.199 17.351 1.00 72.37 O
47
+ ATOM 47 C TRP A 7 3.225 19.817 16.466 1.00 95.23 C
48
+ ATOM 48 CA TRP A 7 2.446 18.853 17.354 1.00 95.67 C
49
+ ATOM 49 CB TRP A 7 3.349 17.691 17.781 1.00 95.13 C
50
+ ATOM 50 CD1 TRP A 7 2.903 15.428 16.655 1.00 88.42 C
51
+ ATOM 51 CD2 TRP A 7 4.400 16.710 15.592 1.00 89.54 C
52
+ ATOM 52 CE2 TRP A 7 4.249 15.503 14.876 1.00 91.28 C
53
+ ATOM 53 CE3 TRP A 7 5.292 17.678 15.112 1.00 91.76 C
54
+ ATOM 54 CG TRP A 7 3.530 16.641 16.726 1.00 93.21 C
55
+ ATOM 55 CH2 TRP A 7 5.825 16.201 13.254 1.00 89.97 C
56
+ ATOM 56 CZ2 TRP A 7 4.960 15.237 13.702 1.00 91.27 C
57
+ ATOM 57 CZ3 TRP A 7 5.998 17.412 13.944 1.00 90.84 C
58
+ ATOM 58 N TRP A 7 1.260 18.355 16.668 1.00 95.06 N
59
+ ATOM 59 NE1 TRP A 7 3.332 14.738 15.544 1.00 92.85 N
60
+ ATOM 60 O TRP A 7 4.226 20.398 16.896 1.00 94.18 O
61
+ ATOM 61 C TYR A 8 2.974 22.320 14.408 1.00 94.67 C
62
+ ATOM 62 CA TYR A 8 3.572 20.921 14.325 1.00 95.19 C
63
+ ATOM 63 CB TYR A 8 3.516 20.414 12.881 1.00 94.67 C
64
+ ATOM 64 CD1 TYR A 8 5.587 21.426 11.845 1.00 90.57 C
65
+ ATOM 65 CD2 TYR A 8 3.454 22.094 11.000 1.00 90.32 C
66
+ ATOM 66 CE1 TYR A 8 6.218 22.267 10.937 1.00 90.41 C
67
+ ATOM 67 CE2 TYR A 8 4.076 22.939 10.086 1.00 90.56 C
68
+ ATOM 68 CG TYR A 8 4.197 21.328 11.891 1.00 93.40 C
69
+ ATOM 69 CZ TYR A 8 5.456 23.018 10.062 1.00 89.74 C
70
+ ATOM 70 N TYR A 8 2.874 20.002 15.218 1.00 95.11 N
71
+ ATOM 71 O TYR A 8 1.811 22.527 14.054 1.00 93.59 O
72
+ ATOM 72 OH TYR A 8 6.076 23.853 9.159 1.00 83.46 O
73
+ ATOM 73 C PHE A 9 3.730 25.605 14.018 1.00 92.90 C
74
+ ATOM 74 CA PHE A 9 3.251 24.637 15.092 1.00 93.94 C
75
+ ATOM 75 CB PHE A 9 3.695 25.125 16.475 1.00 93.57 C
76
+ ATOM 76 CD1 PHE A 9 2.191 25.535 18.449 1.00 90.80 C
77
+ ATOM 77 CD2 PHE A 9 2.640 23.275 17.810 1.00 90.52 C
78
+ ATOM 78 CE1 PHE A 9 1.384 25.084 19.491 1.00 90.18 C
79
+ ATOM 79 CE2 PHE A 9 1.836 22.817 18.850 1.00 90.64 C
80
+ ATOM 80 CG PHE A 9 2.825 24.635 17.601 1.00 92.96 C
81
+ ATOM 81 CZ PHE A 9 1.210 23.723 19.690 1.00 89.86 C
82
+ ATOM 82 N PHE A 9 3.751 23.291 14.839 1.00 94.07 N
83
+ ATOM 83 O PHE A 9 3.386 26.788 14.042 1.00 90.99 O
84
+ ATOM 84 C GLY A 10 5.913 27.011 12.406 1.00 92.92 C
85
+ ATOM 85 CA GLY A 10 4.977 25.894 11.987 1.00 92.96 C
86
+ ATOM 86 N GLY A 10 4.524 25.079 13.102 1.00 93.21 N
87
+ ATOM 87 O GLY A 10 6.882 26.776 13.132 1.00 91.80 O
88
+ ATOM 88 C LYS A 11 6.149 30.136 13.408 1.00 91.59 C
89
+ ATOM 89 CA LYS A 11 6.510 29.390 12.127 1.00 92.09 C
90
+ ATOM 90 CB LYS A 11 6.473 30.348 10.935 1.00 90.46 C
91
+ ATOM 91 CD LYS A 11 7.022 30.776 8.516 1.00 79.77 C
92
+ ATOM 92 CE LYS A 11 7.546 30.175 7.219 1.00 73.45 C
93
+ ATOM 93 CG LYS A 11 7.049 29.763 9.654 1.00 84.14 C
94
+ ATOM 94 N LYS A 11 5.612 28.261 11.905 1.00 92.20 N
95
+ ATOM 95 NZ LYS A 11 7.474 31.149 6.089 1.00 63.07 N
96
+ ATOM 96 O LYS A 11 5.384 31.102 13.377 1.00 89.78 O
97
+ ATOM 97 C ILE A 12 7.692 30.602 16.363 1.00 92.69 C
98
+ ATOM 98 CA ILE A 12 6.306 30.375 15.763 1.00 92.74 C
99
+ ATOM 99 CB ILE A 12 5.395 29.647 16.777 1.00 91.92 C
100
+ ATOM 100 CD1 ILE A 12 5.446 27.749 18.497 1.00 85.36 C
101
+ ATOM 101 CG1 ILE A 12 6.035 28.325 17.217 1.00 89.02 C
102
+ ATOM 102 CG2 ILE A 12 4.004 29.411 16.181 1.00 88.88 C
103
+ ATOM 103 N ILE A 12 6.425 29.624 14.518 1.00 92.83 N
104
+ ATOM 104 O ILE A 12 8.603 29.796 16.158 1.00 91.77 O
105
+ ATOM 105 C THR A 13 9.476 31.218 18.859 1.00 92.81 C
106
+ ATOM 106 CA THR A 13 9.162 32.084 17.642 1.00 92.43 C
107
+ ATOM 107 CB THR A 13 9.192 33.571 18.045 1.00 91.32 C
108
+ ATOM 108 CG2 THR A 13 8.815 34.467 16.870 1.00 85.06 C
109
+ ATOM 109 N THR A 13 7.873 31.719 17.065 1.00 92.27 N
110
+ ATOM 110 O THR A 13 8.576 30.614 19.446 1.00 92.35 O
111
+ ATOM 111 OG1 THR A 13 8.264 33.789 19.115 1.00 85.72 O
112
+ ATOM 112 C ARG A 14 10.453 31.064 21.555 1.00 92.34 C
113
+ ATOM 113 CA ARG A 14 11.191 30.520 20.336 1.00 92.50 C
114
+ ATOM 114 CB ARG A 14 12.700 30.696 20.516 1.00 91.16 C
115
+ ATOM 115 CD ARG A 14 14.763 30.188 21.869 1.00 82.90 C
116
+ ATOM 116 CG ARG A 14 13.250 30.046 21.776 1.00 85.48 C
117
+ ATOM 117 CZ ARG A 14 16.155 28.581 23.132 1.00 75.41 C
118
+ ATOM 118 N ARG A 14 10.740 31.176 19.114 1.00 92.44 N
119
+ ATOM 119 NE ARG A 14 15.286 29.588 23.093 1.00 79.14 N
120
+ ATOM 120 NH1 ARG A 14 16.618 28.040 22.012 1.00 66.66 N
121
+ ATOM 121 NH2 ARG A 14 16.565 28.113 24.302 1.00 64.94 N
122
+ ATOM 122 O ARG A 14 9.994 30.296 22.403 1.00 91.51 O
123
+ ATOM 123 C ARG A 15 8.190 32.584 22.902 1.00 92.68 C
124
+ ATOM 124 CA ARG A 15 9.659 32.980 22.809 1.00 92.43 C
125
+ ATOM 125 CB ARG A 15 9.785 34.501 22.694 1.00 90.72 C
126
+ ATOM 126 CD ARG A 15 9.496 36.756 23.777 1.00 76.04 C
127
+ ATOM 127 CG ARG A 15 9.300 35.253 23.923 1.00 80.65 C
128
+ ATOM 128 CZ ARG A 15 9.098 38.794 25.121 1.00 66.28 C
129
+ ATOM 129 N ARG A 15 10.308 32.324 21.679 1.00 92.45 N
130
+ ATOM 130 NE ARG A 15 8.996 37.480 24.944 1.00 70.24 N
131
+ ATOM 131 NH1 ARG A 15 9.688 39.558 24.207 1.00 53.08 N
132
+ ATOM 132 NH2 ARG A 15 8.608 39.351 26.219 1.00 48.32 N
133
+ ATOM 133 O ARG A 15 7.673 32.344 23.995 1.00 91.98 O
134
+ ATOM 134 C GLU A 16 5.922 30.723 22.175 1.00 93.19 C
135
+ ATOM 135 CA GLU A 16 6.074 32.188 21.776 1.00 92.82 C
136
+ ATOM 136 CB GLU A 16 5.453 32.424 20.396 1.00 91.23 C
137
+ ATOM 137 CD GLU A 16 3.107 32.822 21.284 1.00 75.89 C
138
+ ATOM 138 CG GLU A 16 3.982 32.048 20.310 1.00 81.51 C
139
+ ATOM 139 N GLU A 16 7.475 32.597 21.785 1.00 92.89 N
140
+ ATOM 140 O GLU A 16 5.001 30.368 22.912 1.00 92.54 O
141
+ ATOM 141 OE1 GLU A 16 3.607 33.776 21.923 1.00 71.01 O
142
+ ATOM 142 OE2 GLU A 16 1.912 32.472 21.410 1.00 68.99 O
143
+ ATOM 143 C SER A 17 7.012 28.342 23.594 1.00 93.59 C
144
+ ATOM 144 CA SER A 17 6.829 28.496 22.088 1.00 93.84 C
145
+ ATOM 145 CB SER A 17 7.902 27.695 21.351 1.00 92.99 C
146
+ ATOM 146 N SER A 17 6.876 29.900 21.690 1.00 93.68 N
147
+ ATOM 147 O SER A 17 6.335 27.529 24.227 1.00 92.76 O
148
+ ATOM 148 OG SER A 17 9.197 28.052 21.803 1.00 83.23 O
149
+ ATOM 149 C GLU A 18 6.848 29.478 26.371 1.00 92.19 C
150
+ ATOM 150 CA GLU A 18 8.091 29.026 25.610 1.00 92.67 C
151
+ ATOM 151 CB GLU A 18 9.292 29.891 26.002 1.00 91.82 C
152
+ ATOM 152 CD GLU A 18 11.801 30.251 25.837 1.00 86.95 C
153
+ ATOM 153 CG GLU A 18 10.633 29.312 25.576 1.00 88.89 C
154
+ ATOM 154 N GLU A 18 7.874 29.074 24.167 1.00 92.77 N
155
+ ATOM 155 O GLU A 18 6.469 28.864 27.371 1.00 91.14 O
156
+ ATOM 156 OE1 GLU A 18 11.569 31.414 26.236 1.00 84.96 O
157
+ ATOM 157 OE2 GLU A 18 12.959 29.818 25.639 1.00 84.89 O
158
+ ATOM 158 C ARG A 19 3.956 29.935 26.604 1.00 91.52 C
159
+ ATOM 159 CA ARG A 19 5.029 31.019 26.563 1.00 91.53 C
160
+ ATOM 160 CB ARG A 19 4.497 32.255 25.834 1.00 90.27 C
161
+ ATOM 161 CD ARG A 19 2.750 34.065 25.710 1.00 79.29 C
162
+ ATOM 162 CG ARG A 19 3.349 32.947 26.552 1.00 83.74 C
163
+ ATOM 163 CZ ARG A 19 0.865 33.026 24.491 1.00 70.36 C
164
+ ATOM 164 N ARG A 19 6.245 30.529 25.922 1.00 91.86 N
165
+ ATOM 165 NE ARG A 19 2.090 33.545 24.516 1.00 73.24 N
166
+ ATOM 166 NH1 ARG A 19 0.141 32.946 25.602 1.00 54.77 N
167
+ ATOM 167 NH2 ARG A 19 0.361 32.582 23.349 1.00 50.28 N
168
+ ATOM 168 O ARG A 19 3.286 29.756 27.623 1.00 90.54 O
169
+ ATOM 169 C LEU A 20 3.166 26.944 26.362 1.00 92.33 C
170
+ ATOM 170 CA LEU A 20 2.781 28.134 25.489 1.00 92.39 C
171
+ ATOM 171 CB LEU A 20 2.598 27.678 24.038 1.00 91.78 C
172
+ ATOM 172 CD1 LEU A 20 2.073 28.201 21.643 1.00 87.10 C
173
+ ATOM 173 CD2 LEU A 20 0.522 28.968 23.461 1.00 86.83 C
174
+ ATOM 174 CG LEU A 20 1.974 28.696 23.082 1.00 89.83 C
175
+ ATOM 175 N LEU A 20 3.786 29.187 25.571 1.00 92.38 N
176
+ ATOM 176 O LEU A 20 2.322 26.386 27.066 1.00 91.58 O
177
+ ATOM 177 C LEU A 21 5.006 25.599 28.532 1.00 91.89 C
178
+ ATOM 178 CA LEU A 21 4.874 25.391 27.028 1.00 92.82 C
179
+ ATOM 179 CB LEU A 21 6.212 24.930 26.445 1.00 92.50 C
180
+ ATOM 180 CD1 LEU A 21 7.559 24.183 24.466 1.00 90.87 C
181
+ ATOM 181 CD2 LEU A 21 5.531 22.881 25.165 1.00 90.61 C
182
+ ATOM 182 CG LEU A 21 6.160 24.267 25.067 1.00 92.32 C
183
+ ATOM 183 N LEU A 21 4.425 26.614 26.372 1.00 92.77 N
184
+ ATOM 184 O LEU A 21 4.934 24.639 29.305 1.00 90.34 O
185
+ ATOM 185 C LEU A 22 4.102 27.317 31.085 1.00 88.51 C
186
+ ATOM 186 CA LEU A 22 5.435 27.118 30.373 1.00 89.73 C
187
+ ATOM 187 CB LEU A 22 6.315 28.358 30.556 1.00 88.68 C
188
+ ATOM 188 CD1 LEU A 22 8.502 29.550 30.268 1.00 82.98 C
189
+ ATOM 189 CD2 LEU A 22 8.467 27.176 31.081 1.00 82.68 C
190
+ ATOM 190 CG LEU A 22 7.790 28.204 30.181 1.00 86.57 C
191
+ ATOM 191 N LEU A 22 5.232 26.841 28.955 1.00 90.44 N
192
+ ATOM 192 O LEU A 22 4.070 27.624 32.279 1.00 85.81 O
193
+ ATOM 193 C ASN A 23 1.727 26.006 32.171 1.00 86.64 C
194
+ ATOM 194 CA ASN A 23 1.755 27.069 31.076 1.00 86.66 C
195
+ ATOM 195 CB ASN A 23 0.612 26.839 30.085 1.00 84.81 C
196
+ ATOM 196 CG ASN A 23 -0.755 27.021 30.717 1.00 77.86 C
197
+ ATOM 197 N ASN A 23 3.038 27.090 30.383 1.00 87.67 N
198
+ ATOM 198 ND2 ASN A 23 -1.730 27.426 29.913 1.00 69.75 N
199
+ ATOM 199 O ASN A 23 2.087 24.853 31.932 1.00 84.43 O
200
+ ATOM 200 OD1 ASN A 23 -0.931 26.799 31.918 1.00 71.65 O
201
+ ATOM 201 C ALA A 24 0.661 24.237 34.417 1.00 81.79 C
202
+ ATOM 202 CA ALA A 24 1.486 25.508 34.597 1.00 81.13 C
203
+ ATOM 203 CB ALA A 24 1.019 26.272 35.834 1.00 76.17 C
204
+ ATOM 204 N ALA A 24 1.404 26.359 33.412 1.00 81.25 N
205
+ ATOM 205 O ALA A 24 0.941 23.213 35.045 1.00 78.71 O
206
+ ATOM 206 C GLU A 25 -0.452 21.974 32.557 1.00 85.58 C
207
+ ATOM 207 CA GLU A 25 -1.121 23.030 33.433 1.00 84.22 C
208
+ ATOM 208 CB GLU A 25 -2.458 23.452 32.820 1.00 80.56 C
209
+ ATOM 209 CD GLU A 25 -4.668 24.661 33.151 1.00 68.90 C
210
+ ATOM 210 CG GLU A 25 -3.298 24.340 33.726 1.00 72.18 C
211
+ ATOM 211 N GLU A 25 -0.254 24.189 33.619 1.00 84.20 N
212
+ ATOM 212 O GLU A 25 -0.905 20.829 32.500 1.00 83.66 O
213
+ ATOM 213 OE1 GLU A 25 -4.904 24.380 31.954 1.00 66.64 O
214
+ ATOM 214 OE2 GLU A 25 -5.512 25.197 33.903 1.00 62.00 O
215
+ ATOM 215 C ASN A 26 2.241 20.501 31.870 1.00 86.73 C
216
+ ATOM 216 CA ASN A 26 1.334 21.433 31.073 1.00 87.54 C
217
+ ATOM 217 CB ASN A 26 2.137 22.158 29.991 1.00 86.35 C
218
+ ATOM 218 CG ASN A 26 1.255 22.805 28.942 1.00 85.68 C
219
+ ATOM 219 N ASN A 26 0.659 22.394 31.939 1.00 87.06 N
220
+ ATOM 220 ND2 ASN A 26 1.786 23.810 28.257 1.00 84.98 N
221
+ ATOM 221 O ASN A 26 3.093 20.959 32.634 1.00 84.44 O
222
+ ATOM 222 OD1 ASN A 26 0.103 22.404 28.749 1.00 84.86 O
223
+ ATOM 223 C PRO A 27 4.254 18.320 31.800 1.00 89.49 C
224
+ ATOM 224 CA PRO A 27 2.861 18.306 32.424 1.00 89.06 C
225
+ ATOM 225 CB PRO A 27 2.190 16.943 32.232 1.00 87.85 C
226
+ ATOM 226 CD PRO A 27 0.948 18.468 30.802 1.00 84.81 C
227
+ ATOM 227 CG PRO A 27 1.451 17.059 30.938 1.00 85.25 C
228
+ ATOM 228 N PRO A 27 1.937 19.232 31.765 1.00 88.84 N
229
+ ATOM 229 O PRO A 27 4.434 18.834 30.694 1.00 88.88 O
230
+ ATOM 230 C ARG A 28 6.446 16.709 30.815 1.00 91.12 C
231
+ ATOM 231 CA ARG A 28 6.490 17.587 32.062 1.00 90.37 C
232
+ ATOM 232 CB ARG A 28 7.351 16.924 33.139 1.00 88.82 C
233
+ ATOM 233 CD ARG A 28 9.645 16.221 33.908 1.00 80.30 C
234
+ ATOM 234 CG ARG A 28 8.830 16.863 32.793 1.00 82.92 C
235
+ ATOM 235 CZ ARG A 28 11.989 15.512 34.250 1.00 72.79 C
236
+ ATOM 236 N ARG A 28 5.145 17.844 32.568 1.00 90.02 N
237
+ ATOM 237 NE ARG A 28 11.073 16.230 33.606 1.00 75.19 N
238
+ ATOM 238 NH1 ARG A 28 11.641 14.709 35.250 1.00 61.86 N
239
+ ATOM 239 NH2 ARG A 28 13.262 15.596 33.893 1.00 58.91 N
240
+ ATOM 240 O ARG A 28 5.670 15.753 30.750 1.00 90.63 O
241
+ ATOM 241 C GLY A 29 6.332 16.919 27.465 1.00 93.38 C
242
+ ATOM 242 CA GLY A 29 7.295 16.398 28.514 1.00 93.01 C
243
+ ATOM 243 N GLY A 29 7.260 17.160 29.752 1.00 92.43 N
244
+ ATOM 244 O GLY A 29 6.238 16.361 26.370 1.00 92.93 O
245
+ ATOM 245 C THR A 30 5.660 19.238 25.704 1.00 94.81 C
246
+ ATOM 246 CA THR A 30 4.766 18.654 26.794 1.00 94.50 C
247
+ ATOM 247 CB THR A 30 3.901 19.772 27.404 1.00 93.68 C
248
+ ATOM 248 CG2 THR A 30 3.044 20.448 26.338 1.00 90.13 C
249
+ ATOM 249 N THR A 30 5.566 17.987 27.816 1.00 94.21 N
250
+ ATOM 250 O THR A 30 6.697 19.836 25.998 1.00 94.61 O
251
+ ATOM 251 OG1 THR A 30 3.043 19.212 28.406 1.00 89.03 O
252
+ ATOM 252 C PHE A 31 5.525 19.978 22.176 1.00 95.70 C
253
+ ATOM 253 CA PHE A 31 6.231 19.412 23.400 1.00 95.79 C
254
+ ATOM 254 CB PHE A 31 7.051 18.178 23.009 1.00 95.60 C
255
+ ATOM 255 CD1 PHE A 31 5.482 16.213 22.909 1.00 94.32 C
256
+ ATOM 256 CD2 PHE A 31 6.317 17.109 20.856 1.00 94.05 C
257
+ ATOM 257 CE1 PHE A 31 4.757 15.257 22.204 1.00 93.52 C
258
+ ATOM 258 CE2 PHE A 31 5.596 16.157 20.143 1.00 93.70 C
259
+ ATOM 259 CG PHE A 31 6.268 17.146 22.243 1.00 95.18 C
260
+ ATOM 260 CZ PHE A 31 4.816 15.231 20.818 1.00 93.00 C
261
+ ATOM 261 N PHE A 31 5.269 19.079 24.445 1.00 95.58 N
262
+ ATOM 262 O PHE A 31 4.312 19.818 22.022 1.00 95.41 O
263
+ ATOM 263 C LEU A 32 7.016 21.039 19.017 1.00 95.65 C
264
+ ATOM 264 CA LEU A 32 5.813 20.964 19.951 1.00 95.65 C
265
+ ATOM 265 CB LEU A 32 5.105 22.320 20.002 1.00 95.12 C
266
+ ATOM 266 CD1 LEU A 32 6.861 24.040 19.507 1.00 87.49 C
267
+ ATOM 267 CD2 LEU A 32 4.988 24.580 21.088 1.00 87.05 C
268
+ ATOM 268 CG LEU A 32 5.916 23.487 20.568 1.00 92.72 C
269
+ ATOM 269 N LEU A 32 6.220 20.548 21.290 1.00 95.56 N
270
+ ATOM 270 O LEU A 32 8.160 21.087 19.474 1.00 95.34 O
271
+ ATOM 271 C VAL A 33 7.521 22.384 15.937 1.00 95.47 C
272
+ ATOM 272 CA VAL A 33 7.790 21.108 16.732 1.00 95.77 C
273
+ ATOM 273 CB VAL A 33 7.820 19.886 15.787 1.00 95.29 C
274
+ ATOM 274 CG1 VAL A 33 8.788 20.124 14.629 1.00 92.94 C
275
+ ATOM 275 CG2 VAL A 33 8.204 18.625 16.558 1.00 92.62 C
276
+ ATOM 276 N VAL A 33 6.780 20.954 17.775 1.00 95.78 N
277
+ ATOM 277 O VAL A 33 6.385 22.642 15.533 1.00 94.82 O
278
+ ATOM 278 C ARG A 34 9.536 24.570 13.994 1.00 94.29 C
279
+ ATOM 279 CA ARG A 34 8.418 24.410 15.017 1.00 94.52 C
280
+ ATOM 280 CB ARG A 34 8.429 25.587 15.995 1.00 93.97 C
281
+ ATOM 281 CD ARG A 34 9.564 26.757 17.915 1.00 91.03 C
282
+ ATOM 282 CG ARG A 34 9.648 25.623 16.902 1.00 92.69 C
283
+ ATOM 283 CZ ARG A 34 11.931 27.217 18.464 1.00 87.69 C
284
+ ATOM 284 N ARG A 34 8.542 23.145 15.735 1.00 94.56 N
285
+ ATOM 285 NE ARG A 34 10.723 26.773 18.802 1.00 89.32 N
286
+ ATOM 286 NH1 ARG A 34 12.162 27.693 17.246 1.00 80.49 N
287
+ ATOM 287 NH2 ARG A 34 12.915 27.187 19.351 1.00 79.93 N
288
+ ATOM 288 O ARG A 34 10.529 23.839 14.030 1.00 93.63 O
289
+ ATOM 289 C GLU A 35 11.498 26.724 12.899 1.00 93.03 C
290
+ ATOM 290 CA GLU A 35 10.441 25.885 12.186 1.00 93.43 C
291
+ ATOM 291 CB GLU A 35 9.885 26.650 10.983 1.00 92.37 C
292
+ ATOM 292 CD GLU A 35 8.415 26.597 8.911 1.00 85.24 C
293
+ ATOM 293 CG GLU A 35 8.973 25.818 10.093 1.00 88.10 C
294
+ ATOM 294 N GLU A 35 9.364 25.508 13.097 1.00 93.56 N
295
+ ATOM 295 O GLU A 35 11.172 27.537 13.766 1.00 92.02 O
296
+ ATOM 296 OE1 GLU A 35 9.063 27.570 8.465 1.00 82.33 O
297
+ ATOM 297 OE2 GLU A 35 7.320 26.230 8.429 1.00 82.10 O
298
+ ATOM 298 C SER A 36 13.781 28.637 12.659 1.00 89.81 C
299
+ ATOM 299 CA SER A 36 13.812 27.192 13.148 1.00 90.32 C
300
+ ATOM 300 CB SER A 36 15.162 26.560 12.810 1.00 89.20 C
301
+ ATOM 301 N SER A 36 12.723 26.414 12.566 1.00 90.64 N
302
+ ATOM 302 O SER A 36 13.561 28.891 11.473 1.00 88.41 O
303
+ ATOM 303 OG SER A 36 16.228 27.371 13.276 1.00 85.05 O
304
+ ATOM 304 C GLU A 37 15.466 31.269 12.585 1.00 86.89 C
305
+ ATOM 305 CA GLU A 37 14.120 30.925 13.219 1.00 87.94 C
306
+ ATOM 306 CB GLU A 37 13.866 31.824 14.432 1.00 86.26 C
307
+ ATOM 307 CD GLU A 37 12.256 32.512 16.273 1.00 79.39 C
308
+ ATOM 308 CG GLU A 37 12.459 31.706 14.999 1.00 81.29 C
309
+ ATOM 309 N GLU A 37 14.061 29.518 13.602 1.00 88.70 N
310
+ ATOM 310 O GLU A 37 15.548 32.159 11.737 1.00 84.43 O
311
+ ATOM 311 OE1 GLU A 37 12.611 32.017 17.366 1.00 75.53 O
312
+ ATOM 312 OE2 GLU A 37 11.736 33.646 16.175 1.00 75.12 O
313
+ ATOM 313 C THR A 38 18.335 30.164 11.392 1.00 85.65 C
314
+ ATOM 314 CA THR A 38 17.796 30.970 12.570 1.00 86.55 C
315
+ ATOM 315 CB THR A 38 18.752 30.833 13.769 1.00 84.90 C
316
+ ATOM 316 CG2 THR A 38 18.337 31.756 14.911 1.00 76.48 C
317
+ ATOM 317 N THR A 38 16.446 30.538 12.917 1.00 87.42 N
318
+ ATOM 318 O THR A 38 19.287 30.582 10.731 1.00 83.17 O
319
+ ATOM 319 OG1 THR A 38 18.735 29.478 14.235 1.00 78.54 O
320
+ ATOM 320 C THR A 39 17.058 27.768 9.203 1.00 85.07 C
321
+ ATOM 321 CA THR A 39 18.208 28.112 10.146 1.00 85.26 C
322
+ ATOM 322 CB THR A 39 18.816 26.815 10.713 1.00 83.86 C
323
+ ATOM 323 CG2 THR A 39 19.455 25.979 9.609 1.00 79.15 C
324
+ ATOM 324 N THR A 39 17.755 28.994 11.214 1.00 85.62 N
325
+ ATOM 325 O THR A 39 16.098 27.108 9.602 1.00 83.49 O
326
+ ATOM 326 OG1 THR A 39 19.814 27.146 11.685 1.00 78.25 O
327
+ ATOM 327 C LYS A 40 16.027 26.500 6.719 1.00 83.98 C
328
+ ATOM 328 CA LYS A 40 16.141 27.992 7.016 1.00 84.13 C
329
+ ATOM 329 CB LYS A 40 16.443 28.762 5.729 1.00 81.85 C
330
+ ATOM 330 CD LYS A 40 15.644 29.570 3.483 1.00 73.87 C
331
+ ATOM 331 CE LYS A 40 14.532 29.507 2.445 1.00 65.28 C
332
+ ATOM 332 CG LYS A 40 15.318 28.720 4.704 1.00 76.40 C
333
+ ATOM 333 N LYS A 40 17.167 28.252 8.021 1.00 84.44 N
334
+ ATOM 334 NZ LYS A 40 14.843 30.343 1.247 1.00 60.97 N
335
+ ATOM 335 O LYS A 40 17.032 25.836 6.460 1.00 82.00 O
336
+ ATOM 336 C GLY A 41 14.725 23.761 7.603 1.00 83.87 C
337
+ ATOM 337 CA GLY A 41 14.527 24.711 6.438 1.00 83.53 C
338
+ ATOM 338 N GLY A 41 14.780 26.101 6.783 1.00 83.69 N
339
+ ATOM 339 O GLY A 41 14.444 22.566 7.491 1.00 82.40 O
340
+ ATOM 340 C ALA A 42 14.334 23.495 10.832 1.00 89.61 C
341
+ ATOM 341 CA ALA A 42 15.531 23.391 9.890 1.00 88.39 C
342
+ ATOM 342 CB ALA A 42 16.812 23.795 10.616 1.00 86.82 C
343
+ ATOM 343 N ALA A 42 15.337 24.217 8.702 1.00 88.21 N
344
+ ATOM 344 O ALA A 42 13.529 24.422 10.722 1.00 89.40 O
345
+ ATOM 345 C TYR A 43 13.677 22.509 14.081 1.00 93.55 C
346
+ ATOM 346 CA TYR A 43 13.099 22.544 12.671 1.00 93.54 C
347
+ ATOM 347 CB TYR A 43 12.188 21.332 12.451 1.00 92.93 C
348
+ ATOM 348 CD1 TYR A 43 10.328 21.976 10.866 1.00 88.94 C
349
+ ATOM 349 CD2 TYR A 43 12.106 20.615 10.033 1.00 88.86 C
350
+ ATOM 350 CE1 TYR A 43 9.717 21.954 9.617 1.00 88.95 C
351
+ ATOM 351 CE2 TYR A 43 11.504 20.588 8.779 1.00 89.11 C
352
+ ATOM 352 CG TYR A 43 11.530 21.308 11.092 1.00 91.51 C
353
+ ATOM 353 CZ TYR A 43 10.311 21.259 8.581 1.00 88.16 C
354
+ ATOM 354 N TYR A 43 14.162 22.573 11.672 1.00 93.15 N
355
+ ATOM 355 O TYR A 43 14.859 22.209 14.267 1.00 93.09 O
356
+ ATOM 356 OH TYR A 43 9.710 21.233 7.343 1.00 84.75 O
357
+ ATOM 357 C CYS A 44 12.172 21.969 17.226 1.00 95.12 C
358
+ ATOM 358 CA CYS A 44 13.235 22.709 16.424 1.00 94.88 C
359
+ ATOM 359 CB CYS A 44 13.426 24.116 16.990 1.00 93.42 C
360
+ ATOM 360 N CYS A 44 12.875 22.771 15.011 1.00 94.75 N
361
+ ATOM 361 O CYS A 44 10.976 22.127 16.974 1.00 94.76 O
362
+ ATOM 362 SG CYS A 44 14.834 25.000 16.282 1.00 64.22 S
363
+ ATOM 363 C LEU A 45 11.870 21.230 20.381 1.00 95.51 C
364
+ ATOM 364 CA LEU A 45 11.789 20.492 19.049 1.00 95.57 C
365
+ ATOM 365 CB LEU A 45 12.225 19.036 19.230 1.00 95.12 C
366
+ ATOM 366 CD1 LEU A 45 10.070 18.032 20.028 1.00 90.44 C
367
+ ATOM 367 CD2 LEU A 45 12.252 16.932 20.599 1.00 90.19 C
368
+ ATOM 368 CG LEU A 45 11.542 18.259 20.357 1.00 93.61 C
369
+ ATOM 369 N LEU A 45 12.613 21.150 18.040 1.00 95.45 N
370
+ ATOM 370 O LEU A 45 12.963 21.433 20.918 1.00 95.11 O
371
+ ATOM 371 C SER A 46 9.952 21.466 23.223 1.00 94.87 C
372
+ ATOM 372 CA SER A 46 10.708 22.332 22.219 1.00 95.01 C
373
+ ATOM 373 CB SER A 46 10.032 23.698 22.101 1.00 94.42 C
374
+ ATOM 374 N SER A 46 10.784 21.683 20.914 1.00 94.90 N
375
+ ATOM 375 O SER A 46 8.843 21.009 22.944 1.00 94.37 O
376
+ ATOM 376 OG SER A 46 10.764 24.549 21.236 1.00 89.39 O
377
+ ATOM 377 C VAL A 47 9.989 20.999 26.715 1.00 94.08 C
378
+ ATOM 378 CA VAL A 47 9.967 20.353 25.332 1.00 94.45 C
379
+ ATOM 379 CB VAL A 47 10.739 19.015 25.355 1.00 93.52 C
380
+ ATOM 380 CG1 VAL A 47 10.018 17.992 26.231 1.00 84.64 C
381
+ ATOM 381 CG2 VAL A 47 10.920 18.478 23.937 1.00 83.99 C
382
+ ATOM 382 N VAL A 47 10.523 21.275 24.347 1.00 94.49 N
383
+ ATOM 383 O VAL A 47 11.010 21.552 27.132 1.00 93.08 O
384
+ ATOM 384 C SER A 48 9.471 20.473 29.753 1.00 92.11 C
385
+ ATOM 385 CA SER A 48 8.804 21.440 28.782 1.00 92.49 C
386
+ ATOM 386 CB SER A 48 7.353 21.677 29.203 1.00 91.12 C
387
+ ATOM 387 N SER A 48 8.865 20.941 27.412 1.00 92.82 N
388
+ ATOM 388 O SER A 48 9.344 19.254 29.611 1.00 90.86 O
389
+ ATOM 389 OG SER A 48 6.641 20.453 29.261 1.00 76.50 O
390
+ ATOM 390 C ASP A 49 10.773 21.028 33.004 1.00 88.81 C
391
+ ATOM 391 CA ASP A 49 10.892 20.309 31.663 1.00 89.98 C
392
+ ATOM 392 CB ASP A 49 12.366 20.082 31.318 1.00 89.00 C
393
+ ATOM 393 CG ASP A 49 12.991 18.943 32.105 1.00 86.62 C
394
+ ATOM 394 N ASP A 49 10.228 21.061 30.603 1.00 90.63 N
395
+ ATOM 395 O ASP A 49 10.407 22.204 33.055 1.00 86.70 O
396
+ ATOM 396 OD1 ASP A 49 12.249 18.145 32.717 1.00 85.30 O
397
+ ATOM 397 OD2 ASP A 49 14.237 18.845 32.114 1.00 84.20 O
398
+ ATOM 398 C PHE A 50 12.111 20.391 36.130 1.00 84.42 C
399
+ ATOM 399 CA PHE A 50 10.873 20.848 35.365 1.00 85.75 C
400
+ ATOM 400 CB PHE A 50 9.607 20.424 36.115 1.00 83.56 C
401
+ ATOM 401 CD1 PHE A 50 8.949 22.270 37.693 1.00 74.19 C
402
+ ATOM 402 CD2 PHE A 50 9.941 20.294 38.604 1.00 74.58 C
403
+ ATOM 403 CE1 PHE A 50 8.846 22.813 38.972 1.00 73.47 C
404
+ ATOM 404 CE2 PHE A 50 9.841 20.829 39.884 1.00 73.68 C
405
+ ATOM 405 CG PHE A 50 9.497 21.008 37.498 1.00 78.87 C
406
+ ATOM 406 CZ PHE A 50 9.294 22.089 40.067 1.00 70.33 C
407
+ ATOM 407 N PHE A 50 10.873 20.307 34.012 1.00 86.20 N
408
+ ATOM 408 O PHE A 50 12.422 19.198 36.163 1.00 81.30 O
409
+ ATOM 409 C ASP A 51 13.965 21.751 38.696 1.00 82.47 C
410
+ ATOM 410 CA ASP A 51 14.146 21.090 37.331 1.00 82.00 C
411
+ ATOM 411 CB ASP A 51 15.420 21.605 36.662 1.00 78.76 C
412
+ ATOM 412 CG ASP A 51 16.661 21.403 37.513 1.00 71.11 C
413
+ ATOM 413 N ASP A 51 12.986 21.326 36.477 1.00 82.12 N
414
+ ATOM 414 O ASP A 51 13.480 22.880 38.786 1.00 80.64 O
415
+ ATOM 415 OD1 ASP A 51 16.977 22.277 38.349 1.00 64.70 O
416
+ ATOM 416 OD2 ASP A 51 17.331 20.362 37.343 1.00 67.69 O
417
+ ATOM 417 C ASN A 52 14.697 22.800 41.452 1.00 79.62 C
418
+ ATOM 418 CA ASN A 52 13.997 21.464 41.224 1.00 80.04 C
419
+ ATOM 419 CB ASN A 52 14.480 20.431 42.245 1.00 75.96 C
420
+ ATOM 420 CG ASN A 52 13.581 19.212 42.312 1.00 70.23 C
421
+ ATOM 421 N ASN A 52 14.203 20.975 39.865 1.00 79.42 N
422
+ ATOM 422 ND2 ASN A 52 14.139 18.088 42.746 1.00 67.08 N
423
+ ATOM 423 O ASN A 52 14.184 23.661 42.170 1.00 77.10 O
424
+ ATOM 424 OD1 ASN A 52 12.396 19.280 41.976 1.00 68.31 O
425
+ ATOM 425 C ALA A 53 16.050 25.266 40.170 1.00 79.61 C
426
+ ATOM 426 CA ALA A 53 16.569 24.129 41.044 1.00 80.27 C
427
+ ATOM 427 CB ALA A 53 18.043 23.865 40.749 1.00 76.21 C
428
+ ATOM 428 N ALA A 53 15.783 22.913 40.844 1.00 79.76 N
429
+ ATOM 429 O ALA A 53 15.924 26.404 40.629 1.00 77.68 O
430
+ ATOM 430 C LYS A 54 13.837 26.310 37.838 1.00 79.68 C
431
+ ATOM 431 CA LYS A 54 15.343 26.120 38.004 1.00 79.44 C
432
+ ATOM 432 CB LYS A 54 15.981 25.784 36.655 1.00 76.53 C
433
+ ATOM 433 CD LYS A 54 18.076 25.509 35.288 1.00 68.37 C
434
+ ATOM 434 CE LYS A 54 19.599 25.482 35.311 1.00 60.85 C
435
+ ATOM 435 CG LYS A 54 17.502 25.824 36.663 1.00 70.82 C
436
+ ATOM 436 N LYS A 54 15.635 25.077 38.984 1.00 79.92 N
437
+ ATOM 437 NZ LYS A 54 20.165 25.089 33.985 1.00 54.91 N
438
+ ATOM 438 O LYS A 54 13.387 27.359 37.371 1.00 77.03 O
439
+ ATOM 439 C GLY A 55 11.298 24.999 36.718 1.00 83.37 C
440
+ ATOM 440 CA GLY A 55 11.658 25.359 38.147 1.00 83.01 C
441
+ ATOM 441 N GLY A 55 13.087 25.294 38.411 1.00 82.76 N
442
+ ATOM 442 O GLY A 55 12.009 24.228 36.069 1.00 81.04 O
443
+ ATOM 443 C LEU A 56 10.571 25.750 33.845 1.00 85.98 C
444
+ ATOM 444 CA LEU A 56 9.676 25.120 34.908 1.00 85.37 C
445
+ ATOM 445 CB LEU A 56 8.241 25.633 34.752 1.00 82.56 C
446
+ ATOM 446 CD1 LEU A 56 5.860 25.641 35.537 1.00 68.27 C
447
+ ATOM 447 CD2 LEU A 56 6.924 23.496 34.783 1.00 68.65 C
448
+ ATOM 448 CG LEU A 56 7.154 24.836 35.474 1.00 75.10 C
449
+ ATOM 449 N LEU A 56 10.177 25.408 36.247 1.00 85.20 N
450
+ ATOM 450 O LEU A 56 10.935 26.923 33.950 1.00 84.10 O
451
+ ATOM 451 C ASN A 57 11.534 24.733 30.496 1.00 90.74 C
452
+ ATOM 452 CA ASN A 57 11.818 25.484 31.795 1.00 89.81 C
453
+ ATOM 453 CB ASN A 57 13.307 25.404 32.139 1.00 87.94 C
454
+ ATOM 454 CG ASN A 57 13.778 23.982 32.366 1.00 80.76 C
455
+ ATOM 455 N ASN A 57 11.009 24.973 32.896 1.00 89.71 N
456
+ ATOM 456 ND2 ASN A 57 14.159 23.673 33.601 1.00 74.54 N
457
+ ATOM 457 O ASN A 57 10.753 23.781 30.484 1.00 90.11 O
458
+ ATOM 458 OD1 ASN A 57 13.802 23.167 31.441 1.00 75.77 O
459
+ ATOM 459 C VAL A 58 13.155 24.340 27.495 1.00 92.06 C
460
+ ATOM 460 CA VAL A 58 11.793 24.621 28.125 1.00 92.24 C
461
+ ATOM 461 CB VAL A 58 10.958 25.538 27.203 1.00 91.32 C
462
+ ATOM 462 CG1 VAL A 58 10.817 24.921 25.813 1.00 86.43 C
463
+ ATOM 463 CG2 VAL A 58 9.584 25.802 27.816 1.00 85.67 C
464
+ ATOM 464 N VAL A 58 11.973 25.211 29.448 1.00 91.83 N
465
+ ATOM 465 O VAL A 58 14.030 25.209 27.480 1.00 91.18 O
466
+ ATOM 466 C LYS A 59 14.309 22.777 24.817 1.00 93.08 C
467
+ ATOM 467 CA LYS A 59 14.578 22.803 26.319 1.00 92.62 C
468
+ ATOM 468 CB LYS A 59 15.101 21.443 26.781 1.00 91.07 C
469
+ ATOM 469 CD LYS A 59 16.663 22.263 28.578 1.00 76.25 C
470
+ ATOM 470 CE LYS A 59 17.027 22.200 30.055 1.00 68.19 C
471
+ ATOM 471 CG LYS A 59 15.458 21.387 28.260 1.00 80.91 C
472
+ ATOM 472 N LYS A 59 13.376 23.170 27.062 1.00 92.59 N
473
+ ATOM 473 NZ LYS A 59 18.227 23.031 30.365 1.00 59.63 N
474
+ ATOM 474 O LYS A 59 13.279 22.264 24.375 1.00 92.62 O
475
+ ATOM 475 C HIS A 60 16.158 22.528 21.980 1.00 92.98 C
476
+ ATOM 476 CA HIS A 60 15.094 23.397 22.642 1.00 93.54 C
477
+ ATOM 477 CB HIS A 60 15.218 24.841 22.153 1.00 92.75 C
478
+ ATOM 478 CD2 HIS A 60 14.435 26.620 23.872 1.00 88.30 C
479
+ ATOM 479 CE1 HIS A 60 12.365 26.830 23.181 1.00 88.75 C
480
+ ATOM 480 CG HIS A 60 14.267 25.783 22.820 1.00 91.14 C
481
+ ATOM 481 N HIS A 60 15.195 23.339 24.096 1.00 93.22 N
482
+ ATOM 482 ND1 HIS A 60 12.961 25.937 22.409 1.00 88.18 N
483
+ ATOM 483 NE2 HIS A 60 13.237 27.260 24.077 1.00 89.82 N
484
+ ATOM 484 O HIS A 60 17.340 22.619 22.320 1.00 91.99 O
485
+ ATOM 485 C TYR A 61 16.503 21.059 18.895 1.00 93.47 C
486
+ ATOM 486 CA TYR A 61 16.595 20.807 20.395 1.00 93.80 C
487
+ ATOM 487 CB TYR A 61 16.271 19.341 20.699 1.00 93.52 C
488
+ ATOM 488 CD1 TYR A 61 17.573 18.568 22.722 1.00 92.04 C
489
+ ATOM 489 CD2 TYR A 61 15.254 19.077 22.993 1.00 91.79 C
490
+ ATOM 490 CE1 TYR A 61 17.666 18.241 24.071 1.00 91.12 C
491
+ ATOM 491 CE2 TYR A 61 15.336 18.753 24.343 1.00 91.23 C
492
+ ATOM 492 CG TYR A 61 16.367 18.989 22.164 1.00 93.11 C
493
+ ATOM 493 CZ TYR A 61 16.544 18.338 24.872 1.00 90.79 C
494
+ ATOM 494 N TYR A 61 15.699 21.693 21.129 1.00 93.70 N
495
+ ATOM 495 O TYR A 61 15.424 20.952 18.307 1.00 92.75 O
496
+ ATOM 496 OH TYR A 61 16.630 18.015 26.208 1.00 88.29 O
497
+ ATOM 497 C LYS A 62 17.444 20.165 16.127 1.00 92.85 C
498
+ ATOM 498 CA LYS A 62 17.615 21.509 16.829 1.00 92.67 C
499
+ ATOM 499 CB LYS A 62 18.913 22.177 16.375 1.00 91.14 C
500
+ ATOM 500 CD LYS A 62 20.157 23.398 14.558 1.00 80.21 C
501
+ ATOM 501 CE LYS A 62 20.118 23.883 13.115 1.00 71.69 C
502
+ ATOM 502 CG LYS A 62 18.924 22.574 14.906 1.00 83.73 C
503
+ ATOM 503 N LYS A 62 17.602 21.348 18.281 1.00 92.70 N
504
+ ATOM 504 NZ LYS A 62 21.280 24.764 12.795 1.00 63.78 N
505
+ ATOM 505 O LYS A 62 18.139 19.198 16.447 1.00 92.19 O
506
+ ATOM 506 C ILE A 63 16.992 19.267 12.977 1.00 92.08 C
507
+ ATOM 507 CA ILE A 63 16.295 18.979 14.305 1.00 93.37 C
508
+ ATOM 508 CB ILE A 63 14.807 18.641 14.068 1.00 93.05 C
509
+ ATOM 509 CD1 ILE A 63 12.577 18.377 15.301 1.00 91.04 C
510
+ ATOM 510 CG1 ILE A 63 14.096 18.394 15.402 1.00 92.29 C
511
+ ATOM 511 CG2 ILE A 63 14.668 17.431 13.140 1.00 91.90 C
512
+ ATOM 512 N ILE A 63 16.448 20.121 15.200 1.00 93.51 N
513
+ ATOM 513 O ILE A 63 16.602 20.185 12.251 1.00 90.12 O
514
+ ATOM 514 C ARG A 64 18.282 17.696 10.434 1.00 89.72 C
515
+ ATOM 515 CA ARG A 64 18.746 18.671 11.512 1.00 89.67 C
516
+ ATOM 516 CB ARG A 64 20.243 18.486 11.776 1.00 87.69 C
517
+ ATOM 517 CD ARG A 64 22.294 19.217 13.041 1.00 78.77 C
518
+ ATOM 518 CG ARG A 64 20.820 19.483 12.768 1.00 80.28 C
519
+ ATOM 519 CZ ARG A 64 24.109 20.183 14.414 1.00 68.97 C
520
+ ATOM 520 N ARG A 64 17.983 18.494 12.743 1.00 90.25 N
521
+ ATOM 521 NE ARG A 64 22.850 20.180 13.988 1.00 72.53 N
522
+ ATOM 522 NH1 ARG A 64 24.973 19.270 13.985 1.00 62.15 N
523
+ ATOM 523 NH2 ARG A 64 24.510 21.106 15.277 1.00 59.42 N
524
+ ATOM 524 O ARG A 64 17.773 16.617 10.743 1.00 88.53 O
525
+ ATOM 525 C LYS A 65 19.308 16.926 7.327 1.00 86.63 C
526
+ ATOM 526 CA LYS A 65 18.048 17.330 8.088 1.00 87.16 C
527
+ ATOM 527 CB LYS A 65 17.098 18.089 7.160 1.00 85.06 C
528
+ ATOM 528 CD LYS A 65 15.496 18.019 5.218 1.00 77.80 C
529
+ ATOM 529 CE LYS A 65 14.903 17.166 4.107 1.00 71.29 C
530
+ ATOM 530 CG LYS A 65 16.518 17.241 6.038 1.00 79.09 C
531
+ ATOM 531 N LYS A 65 18.376 18.138 9.259 1.00 87.79 N
532
+ ATOM 532 NZ LYS A 65 13.976 17.952 3.239 1.00 66.96 N
533
+ ATOM 533 O LYS A 65 20.167 17.765 7.049 1.00 84.57 O
534
+ ATOM 534 C LEU A 66 20.295 15.526 4.748 1.00 85.67 C
535
+ ATOM 535 CA LEU A 66 20.523 15.201 6.221 1.00 86.09 C
536
+ ATOM 536 CB LEU A 66 20.705 13.691 6.400 1.00 84.40 C
537
+ ATOM 537 CD1 LEU A 66 21.011 11.707 7.901 1.00 74.01 C
538
+ ATOM 538 CD2 LEU A 66 22.585 13.655 8.062 1.00 74.10 C
539
+ ATOM 539 CG LEU A 66 21.150 13.221 7.785 1.00 79.24 C
540
+ ATOM 540 N LEU A 66 19.415 15.683 7.037 1.00 86.47 N
541
+ ATOM 541 O LEU A 66 19.153 15.694 4.315 1.00 83.73 O
542
+ ATOM 542 C ASP A 67 20.409 14.705 1.902 1.00 82.34 C
543
+ ATOM 543 CA ASP A 67 21.258 15.806 2.534 1.00 82.91 C
544
+ ATOM 544 CB ASP A 67 22.643 15.842 1.882 1.00 80.06 C
545
+ ATOM 545 CG ASP A 67 23.440 17.081 2.253 1.00 74.31 C
546
+ ATOM 546 N ASP A 67 21.375 15.615 3.976 1.00 82.68 N
547
+ ATOM 547 O ASP A 67 19.691 14.949 0.930 1.00 80.31 O
548
+ ATOM 548 OD1 ASP A 67 22.833 18.104 2.636 1.00 72.32 O
549
+ ATOM 549 OD2 ASP A 67 24.685 17.033 2.156 1.00 76.76 O
550
+ ATOM 550 C SER A 68 18.320 12.432 2.337 1.00 82.00 C
551
+ ATOM 551 CA SER A 68 19.793 12.367 1.949 1.00 83.01 C
552
+ ATOM 552 CB SER A 68 20.405 11.060 2.455 1.00 80.47 C
553
+ ATOM 553 N SER A 68 20.529 13.513 2.473 1.00 83.96 N
554
+ ATOM 554 O SER A 68 17.520 11.603 1.898 1.00 78.82 O
555
+ ATOM 555 OG SER A 68 20.369 11.003 3.870 1.00 72.59 O
556
+ ATOM 556 C GLY A 69 16.251 13.193 4.917 1.00 82.77 C
557
+ ATOM 557 CA GLY A 69 16.570 13.660 3.509 1.00 82.99 C
558
+ ATOM 558 N GLY A 69 17.963 13.463 3.144 1.00 83.01 N
559
+ ATOM 559 O GLY A 69 15.126 13.359 5.392 1.00 79.82 O
560
+ ATOM 560 C GLY A 70 16.911 13.191 8.047 1.00 87.60 C
561
+ ATOM 561 CA GLY A 70 16.870 12.087 7.007 1.00 87.36 C
562
+ ATOM 562 N GLY A 70 17.103 12.568 5.654 1.00 87.08 N
563
+ ATOM 563 O GLY A 70 17.561 14.219 7.844 1.00 85.71 O
564
+ ATOM 564 C PHE A 71 16.776 13.388 11.511 1.00 91.14 C
565
+ ATOM 565 CA PHE A 71 16.107 13.946 10.261 1.00 91.33 C
566
+ ATOM 566 CB PHE A 71 14.656 14.332 10.570 1.00 90.44 C
567
+ ATOM 567 CD1 PHE A 71 13.993 16.371 9.254 1.00 86.67 C
568
+ ATOM 568 CD2 PHE A 71 13.230 14.233 8.504 1.00 87.01 C
569
+ ATOM 569 CE1 PHE A 71 13.336 16.985 8.190 1.00 88.17 C
570
+ ATOM 570 CE2 PHE A 71 12.571 14.840 7.438 1.00 88.11 C
571
+ ATOM 571 CG PHE A 71 13.946 14.992 9.421 1.00 89.13 C
572
+ ATOM 572 CZ PHE A 71 12.625 16.216 7.283 1.00 87.13 C
573
+ ATOM 573 N PHE A 71 16.158 12.980 9.170 1.00 90.40 N
574
+ ATOM 574 O PHE A 71 16.706 12.186 11.775 1.00 90.27 O
575
+ ATOM 575 C TYR A 72 18.196 14.969 14.410 1.00 91.03 C
576
+ ATOM 576 CA TYR A 72 17.966 13.810 13.446 1.00 91.13 C
577
+ ATOM 577 CB TYR A 72 19.290 13.096 13.165 1.00 90.10 C
578
+ ATOM 578 CD1 TYR A 72 20.389 14.294 11.231 1.00 84.37 C
579
+ ATOM 579 CD2 TYR A 72 21.335 14.554 13.408 1.00 84.94 C
580
+ ATOM 580 CE1 TYR A 72 21.370 15.123 10.698 1.00 84.80 C
581
+ ATOM 581 CE2 TYR A 72 22.321 15.385 12.886 1.00 85.39 C
582
+ ATOM 582 CG TYR A 72 20.357 13.998 12.592 1.00 87.76 C
583
+ ATOM 583 CZ TYR A 72 22.331 15.663 11.532 1.00 82.79 C
584
+ ATOM 584 N TYR A 72 17.360 14.276 12.204 1.00 90.72 N
585
+ ATOM 585 O TYR A 72 18.301 16.123 13.987 1.00 90.11 O
586
+ ATOM 586 OH TYR A 72 23.305 16.484 11.009 1.00 78.22 O
587
+ ATOM 587 C ILE A 73 20.022 15.098 17.218 1.00 87.78 C
588
+ ATOM 588 CA ILE A 73 18.603 15.460 16.788 1.00 90.75 C
589
+ ATOM 589 CB ILE A 73 17.647 15.409 18.001 1.00 89.45 C
590
+ ATOM 590 CD1 ILE A 73 15.218 15.830 18.703 1.00 81.96 C
591
+ ATOM 591 CG1 ILE A 73 16.287 16.014 17.634 1.00 84.32 C
592
+ ATOM 592 CG2 ILE A 73 18.260 16.133 19.204 1.00 83.05 C
593
+ ATOM 593 N ILE A 73 18.166 14.560 15.726 1.00 90.76 N
594
+ ATOM 594 O ILE A 73 20.878 15.975 17.359 1.00 83.89 O
595
+ ATOM 595 C THR A 74 21.972 12.404 16.485 1.00 84.61 C
596
+ ATOM 596 CA THR A 74 21.566 13.246 17.692 1.00 84.42 C
597
+ ATOM 597 CB THR A 74 21.608 12.378 18.963 1.00 81.97 C
598
+ ATOM 598 CG2 THR A 74 21.007 13.119 20.154 1.00 71.46 C
599
+ ATOM 599 N THR A 74 20.244 13.830 17.493 1.00 85.58 N
600
+ ATOM 600 O THR A 74 21.142 11.703 15.904 1.00 82.14 O
601
+ ATOM 601 OG1 THR A 74 20.864 11.175 18.739 1.00 71.53 O
602
+ ATOM 602 C SER A 75 23.548 10.319 14.891 1.00 79.58 C
603
+ ATOM 603 CA SER A 75 23.649 11.838 14.800 1.00 79.16 C
604
+ ATOM 604 CB SER A 75 25.091 12.243 14.491 1.00 74.93 C
605
+ ATOM 605 N SER A 75 23.191 12.472 16.031 1.00 79.17 N
606
+ ATOM 606 O SER A 75 23.590 9.626 13.872 1.00 76.42 O
607
+ ATOM 607 OG SER A 75 25.945 11.931 15.579 1.00 67.32 O
608
+ ATOM 608 C ARG A 76 21.992 7.683 15.740 1.00 82.39 C
609
+ ATOM 609 CA ARG A 76 23.341 8.277 16.132 1.00 81.97 C
610
+ ATOM 610 CB ARG A 76 23.677 7.905 17.578 1.00 78.38 C
611
+ ATOM 611 CD ARG A 76 25.404 7.789 19.408 1.00 67.21 C
612
+ ATOM 612 CG ARG A 76 25.101 8.244 17.987 1.00 70.30 C
613
+ ATOM 613 CZ ARG A 76 27.237 8.011 21.052 1.00 59.83 C
614
+ ATOM 614 N ARG A 76 23.346 9.726 15.960 1.00 82.25 N
615
+ ATOM 615 NE ARG A 76 26.736 8.205 19.835 1.00 57.74 N
616
+ ATOM 616 NH1 ARG A 76 26.523 7.399 21.990 1.00 45.48 N
617
+ ATOM 617 NH2 ARG A 76 28.461 8.431 21.334 1.00 40.97 N
618
+ ATOM 618 O ARG A 76 21.901 6.500 15.406 1.00 79.84 O
619
+ ATOM 619 C THR A 77 19.063 8.905 14.381 1.00 85.98 C
620
+ ATOM 620 CA THR A 77 19.736 8.006 15.414 1.00 85.75 C
621
+ ATOM 621 CB THR A 77 18.863 7.931 16.681 1.00 83.14 C
622
+ ATOM 622 CG2 THR A 77 17.539 7.232 16.394 1.00 74.21 C
623
+ ATOM 623 N THR A 77 21.077 8.489 15.724 1.00 85.49 N
624
+ ATOM 624 O THR A 77 18.811 10.082 14.646 1.00 84.30 O
625
+ ATOM 625 OG1 THR A 77 19.565 7.203 17.695 1.00 75.82 O
626
+ ATOM 626 C GLN A 78 16.826 8.575 11.781 1.00 90.40 C
627
+ ATOM 627 CA GLN A 78 18.219 9.090 12.132 1.00 89.94 C
628
+ ATOM 628 CB GLN A 78 19.126 9.030 10.901 1.00 87.57 C
629
+ ATOM 629 CD GLN A 78 21.453 9.353 9.959 1.00 73.94 C
630
+ ATOM 630 CG GLN A 78 20.535 9.547 11.152 1.00 78.12 C
631
+ ATOM 631 N GLN A 78 18.799 8.331 13.235 1.00 89.51 N
632
+ ATOM 632 NE2 GLN A 78 22.744 9.592 10.158 1.00 64.83 N
633
+ ATOM 633 O GLN A 78 16.540 7.385 11.938 1.00 89.41 O
634
+ ATOM 634 OE1 GLN A 78 21.004 8.991 8.867 1.00 71.36 O
635
+ ATOM 635 C PHE A 79 14.332 9.702 9.483 1.00 91.25 C
636
+ ATOM 636 CA PHE A 79 14.703 9.178 10.864 1.00 91.47 C
637
+ ATOM 637 CB PHE A 79 13.735 9.732 11.914 1.00 91.09 C
638
+ ATOM 638 CD1 PHE A 79 13.622 8.127 13.849 1.00 88.92 C
639
+ ATOM 639 CD2 PHE A 79 14.847 10.162 14.126 1.00 88.96 C
640
+ ATOM 640 CE1 PHE A 79 13.935 7.755 15.154 1.00 89.05 C
641
+ ATOM 641 CE2 PHE A 79 15.165 9.797 15.431 1.00 89.30 C
642
+ ATOM 642 CG PHE A 79 14.075 9.332 13.324 1.00 90.59 C
643
+ ATOM 643 CZ PHE A 79 14.707 8.594 15.943 1.00 88.43 C
644
+ ATOM 644 N PHE A 79 16.079 9.528 11.199 1.00 90.93 N
645
+ ATOM 645 O PHE A 79 14.812 10.758 9.063 1.00 90.47 O
646
+ ATOM 646 C ASN A 80 11.994 10.429 7.503 1.00 91.15 C
647
+ ATOM 647 CA ASN A 80 13.035 9.313 7.509 1.00 91.05 C
648
+ ATOM 648 CB ASN A 80 12.504 8.088 6.762 1.00 89.19 C
649
+ ATOM 649 CG ASN A 80 13.581 7.057 6.488 1.00 80.87 C
650
+ ATOM 650 N ASN A 80 13.428 8.953 8.867 1.00 91.17 N
651
+ ATOM 651 ND2 ASN A 80 13.190 5.790 6.434 1.00 73.05 N
652
+ ATOM 652 O ASN A 80 11.724 11.027 6.460 1.00 89.91 O
653
+ ATOM 653 OD1 ASN A 80 14.755 7.398 6.326 1.00 73.44 O
654
+ ATOM 654 C SER A 81 10.335 12.296 10.110 1.00 93.09 C
655
+ ATOM 655 CA SER A 81 10.393 11.722 8.698 1.00 92.34 C
656
+ ATOM 656 CB SER A 81 9.021 11.174 8.306 1.00 91.32 C
657
+ ATOM 657 N SER A 81 11.410 10.682 8.590 1.00 91.78 N
658
+ ATOM 658 O SER A 81 10.801 11.665 11.061 1.00 92.95 O
659
+ ATOM 659 OG SER A 81 8.555 10.247 9.271 1.00 87.48 O
660
+ ATOM 660 C LEU A 82 8.621 13.305 12.366 1.00 94.44 C
661
+ ATOM 661 CA LEU A 82 9.583 14.130 11.517 1.00 93.96 C
662
+ ATOM 662 CB LEU A 82 9.053 15.558 11.368 1.00 92.46 C
663
+ ATOM 663 CD1 LEU A 82 9.332 17.917 10.566 1.00 73.58 C
664
+ ATOM 664 CD2 LEU A 82 11.185 16.799 11.838 1.00 73.44 C
665
+ ATOM 665 CG LEU A 82 10.045 16.598 10.844 1.00 84.05 C
666
+ ATOM 666 N LEU A 82 9.775 13.517 10.207 1.00 93.34 N
667
+ ATOM 667 O LEU A 82 8.754 13.256 13.591 1.00 94.16 O
668
+ ATOM 668 C GLN A 83 7.368 10.611 13.136 1.00 94.83 C
669
+ ATOM 669 CA GLN A 83 6.653 11.773 12.453 1.00 94.86 C
670
+ ATOM 670 CB GLN A 83 5.591 11.241 11.489 1.00 94.01 C
671
+ ATOM 671 CD GLN A 83 5.080 12.877 9.625 1.00 86.59 C
672
+ ATOM 672 CG GLN A 83 4.644 12.313 10.964 1.00 89.97 C
673
+ ATOM 673 N GLN A 83 7.597 12.634 11.750 1.00 94.66 N
674
+ ATOM 674 NE2 GLN A 83 4.115 13.307 8.820 1.00 84.42 N
675
+ ATOM 675 O GLN A 83 7.091 10.302 14.296 1.00 94.41 O
676
+ ATOM 676 OE1 GLN A 83 6.276 12.927 9.317 1.00 85.50 O
677
+ ATOM 677 C GLN A 84 9.934 9.416 14.153 1.00 94.28 C
678
+ ATOM 678 CA GLN A 84 9.061 8.931 12.998 1.00 94.18 C
679
+ ATOM 679 CB GLN A 84 9.926 8.247 11.939 1.00 93.07 C
680
+ ATOM 680 CD GLN A 84 10.014 6.732 9.912 1.00 81.25 C
681
+ ATOM 681 CG GLN A 84 9.131 7.418 10.938 1.00 86.18 C
682
+ ATOM 682 N GLN A 84 8.306 10.033 12.412 1.00 94.12 N
683
+ ATOM 683 NE2 GLN A 84 9.391 6.066 8.946 1.00 74.92 N
684
+ ATOM 684 O GLN A 84 10.084 8.719 15.158 1.00 93.73 O
685
+ ATOM 685 OE1 GLN A 84 11.245 6.804 9.986 1.00 79.16 O
686
+ ATOM 686 C LEU A 85 10.504 11.414 16.259 1.00 94.55 C
687
+ ATOM 687 CA LEU A 85 11.322 11.179 14.993 1.00 94.28 C
688
+ ATOM 688 CB LEU A 85 11.934 12.499 14.516 1.00 93.35 C
689
+ ATOM 689 CD1 LEU A 85 13.968 13.946 14.757 1.00 79.37 C
690
+ ATOM 690 CD2 LEU A 85 12.061 14.185 16.372 1.00 79.59 C
691
+ ATOM 691 CG LEU A 85 12.856 13.215 15.504 1.00 87.88 C
692
+ ATOM 692 N LEU A 85 10.498 10.590 13.944 1.00 93.94 N
693
+ ATOM 693 O LEU A 85 10.899 10.987 17.346 1.00 94.22 O
694
+ ATOM 694 C VAL A 86 7.998 11.020 17.931 1.00 94.91 C
695
+ ATOM 695 CA VAL A 86 8.485 12.319 17.295 1.00 95.17 C
696
+ ATOM 696 CB VAL A 86 7.281 13.198 16.888 1.00 94.73 C
697
+ ATOM 697 CG1 VAL A 86 6.265 13.280 18.026 1.00 93.27 C
698
+ ATOM 698 CG2 VAL A 86 7.752 14.595 16.487 1.00 92.85 C
699
+ ATOM 699 N VAL A 86 9.340 12.019 16.150 1.00 94.99 N
700
+ ATOM 700 O VAL A 86 7.976 10.892 19.157 1.00 94.31 O
701
+ ATOM 701 C ALA A 87 8.254 8.057 18.455 1.00 94.82 C
702
+ ATOM 702 CA ALA A 87 7.165 8.736 17.630 1.00 94.99 C
703
+ ATOM 703 CB ALA A 87 6.723 7.826 16.487 1.00 94.17 C
704
+ ATOM 704 N ALA A 87 7.624 10.021 17.110 1.00 95.10 N
705
+ ATOM 705 O ALA A 87 7.982 7.512 19.527 1.00 94.16 O
706
+ ATOM 706 C TYR A 88 10.770 8.211 20.010 1.00 94.38 C
707
+ ATOM 707 CA TYR A 88 10.559 7.543 18.656 1.00 94.54 C
708
+ ATOM 708 CB TYR A 88 11.840 7.638 17.822 1.00 94.04 C
709
+ ATOM 709 CD1 TYR A 88 13.343 5.715 18.473 1.00 89.17 C
710
+ ATOM 710 CD2 TYR A 88 13.925 7.909 19.217 1.00 88.90 C
711
+ ATOM 711 CE1 TYR A 88 14.463 5.193 19.113 1.00 88.48 C
712
+ ATOM 712 CE2 TYR A 88 15.048 7.399 19.861 1.00 88.78 C
713
+ ATOM 713 CG TYR A 88 13.058 7.078 18.516 1.00 92.35 C
714
+ ATOM 714 CZ TYR A 88 15.309 6.042 19.803 1.00 87.10 C
715
+ ATOM 715 N TYR A 88 9.439 8.150 17.945 1.00 94.48 N
716
+ ATOM 716 O TYR A 88 10.879 7.531 21.034 1.00 93.73 O
717
+ ATOM 717 OH TYR A 88 16.418 5.532 20.437 1.00 81.06 O
718
+ ATOM 718 C TYR A 89 9.913 10.227 22.246 1.00 94.14 C
719
+ ATOM 719 CA TYR A 89 11.121 10.214 21.316 1.00 94.46 C
720
+ ATOM 720 CB TYR A 89 11.568 11.650 21.023 1.00 94.01 C
721
+ ATOM 721 CD1 TYR A 89 14.045 11.419 21.458 1.00 91.17 C
722
+ ATOM 722 CD2 TYR A 89 13.340 12.206 19.316 1.00 90.93 C
723
+ ATOM 723 CE1 TYR A 89 15.375 11.521 21.064 1.00 90.58 C
724
+ ATOM 724 CE2 TYR A 89 14.667 12.312 18.911 1.00 90.67 C
725
+ ATOM 725 CG TYR A 89 13.010 11.761 20.590 1.00 93.29 C
726
+ ATOM 726 CZ TYR A 89 15.676 11.968 19.791 1.00 89.79 C
727
+ ATOM 727 N TYR A 89 10.817 9.509 20.075 1.00 94.16 N
728
+ ATOM 728 O TYR A 89 10.017 10.646 23.401 1.00 93.32 O
729
+ ATOM 729 OH TYR A 89 16.991 12.070 19.397 1.00 86.39 O
730
+ ATOM 730 C SER A 90 7.775 8.319 23.414 1.00 94.24 C
731
+ ATOM 731 CA SER A 90 7.610 9.595 22.595 1.00 94.98 C
732
+ ATOM 732 CB SER A 90 6.329 9.515 21.764 1.00 94.17 C
733
+ ATOM 733 N SER A 90 8.765 9.824 21.734 1.00 95.08 N
734
+ ATOM 734 O SER A 90 7.146 8.163 24.462 1.00 92.78 O
735
+ ATOM 735 OG SER A 90 6.037 10.768 21.168 1.00 84.11 O
736
+ ATOM 736 C LYS A 91 10.297 6.202 24.392 1.00 92.96 C
737
+ ATOM 737 CA LYS A 91 8.954 6.200 23.667 1.00 93.74 C
738
+ ATOM 738 CB LYS A 91 8.898 5.038 22.672 1.00 92.40 C
739
+ ATOM 739 CD LYS A 91 7.538 3.660 21.063 1.00 80.36 C
740
+ ATOM 740 CE LYS A 91 6.195 3.507 20.362 1.00 73.15 C
741
+ ATOM 741 CG LYS A 91 7.531 4.833 22.036 1.00 84.92 C
742
+ ATOM 742 N LYS A 91 8.721 7.470 22.985 1.00 94.19 N
743
+ ATOM 743 NZ LYS A 91 6.210 2.383 19.379 1.00 66.85 N
744
+ ATOM 744 O LYS A 91 10.482 5.474 25.369 1.00 91.25 O
745
+ ATOM 745 C HIS A 92 13.033 8.550 24.606 1.00 89.67 C
746
+ ATOM 746 CA HIS A 92 12.580 7.111 24.380 1.00 90.85 C
747
+ ATOM 747 CB HIS A 92 13.539 6.403 23.423 1.00 88.68 C
748
+ ATOM 748 CD2 HIS A 92 13.277 3.826 23.562 1.00 72.88 C
749
+ ATOM 749 CE1 HIS A 92 12.052 3.540 21.766 1.00 73.60 C
750
+ ATOM 750 CG HIS A 92 13.075 5.043 23.005 1.00 80.52 C
751
+ ATOM 751 N HIS A 92 11.216 7.062 23.866 1.00 90.96 N
752
+ ATOM 752 ND1 HIS A 92 12.305 4.832 21.882 1.00 70.63 N
753
+ ATOM 753 NE2 HIS A 92 12.630 2.906 22.772 1.00 73.23 N
754
+ ATOM 754 O HIS A 92 12.846 9.406 23.738 1.00 87.26 O
755
+ ATOM 755 C ALA A 93 15.465 10.377 25.187 1.00 85.57 C
756
+ ATOM 756 CA ALA A 93 14.144 10.189 25.928 1.00 86.58 C
757
+ ATOM 757 CB ALA A 93 14.325 10.483 27.416 1.00 84.50 C
758
+ ATOM 758 N ALA A 93 13.621 8.839 25.737 1.00 86.92 N
759
+ ATOM 759 O ALA A 93 15.669 11.392 24.517 1.00 82.67 O
760
+ ATOM 760 C ASP A 94 18.300 10.630 24.166 1.00 86.54 C
761
+ ATOM 761 CA ASP A 94 17.573 9.298 24.338 1.00 87.07 C
762
+ ATOM 762 CB ASP A 94 17.308 8.662 22.973 1.00 83.81 C
763
+ ATOM 763 CG ASP A 94 17.151 7.154 23.041 1.00 74.44 C
764
+ ATOM 764 N ASP A 94 16.324 9.474 25.072 1.00 87.76 N
765
+ ATOM 765 O ASP A 94 18.633 11.021 23.045 1.00 81.60 O
766
+ ATOM 766 OD1 ASP A 94 17.303 6.573 24.138 1.00 64.47 O
767
+ ATOM 767 OD2 ASP A 94 16.874 6.539 21.988 1.00 70.02 O
768
+ ATOM 768 C GLY A 95 18.519 13.816 25.350 1.00 85.87 C
769
+ ATOM 769 CA GLY A 95 19.396 12.599 25.128 1.00 85.18 C
770
+ ATOM 770 N GLY A 95 18.659 11.346 25.171 1.00 85.26 N
771
+ ATOM 771 O GLY A 95 19.023 14.930 25.516 1.00 84.65 O
772
+ ATOM 772 C LEU A 96 16.131 14.863 27.103 1.00 90.30 C
773
+ ATOM 773 CA LEU A 96 16.311 14.738 25.594 1.00 90.88 C
774
+ ATOM 774 CB LEU A 96 14.955 14.496 24.924 1.00 90.24 C
775
+ ATOM 775 CD1 LEU A 96 13.543 14.412 22.855 1.00 86.40 C
776
+ ATOM 776 CD2 LEU A 96 15.822 15.457 22.774 1.00 86.74 C
777
+ ATOM 777 CG LEU A 96 14.966 14.363 23.400 1.00 89.11 C
778
+ ATOM 778 N LEU A 96 17.240 13.661 25.268 1.00 90.27 N
779
+ ATOM 779 O LEU A 96 16.442 13.931 27.848 1.00 89.03 O
780
+ ATOM 780 C CYS A 97 14.290 15.271 29.449 1.00 90.23 C
781
+ ATOM 781 CA CYS A 97 15.372 16.207 28.925 1.00 90.71 C
782
+ ATOM 782 CB CYS A 97 14.953 17.661 29.146 1.00 89.78 C
783
+ ATOM 783 N CYS A 97 15.637 15.960 27.512 1.00 90.39 N
784
+ ATOM 784 O CYS A 97 14.255 14.961 30.641 1.00 88.68 O
785
+ ATOM 785 SG CYS A 97 13.461 18.132 28.245 1.00 91.27 S
786
+ ATOM 786 C HIS A 98 11.734 13.403 27.621 1.00 91.57 C
787
+ ATOM 787 CA HIS A 98 12.309 14.003 28.899 1.00 91.38 C
788
+ ATOM 788 CB HIS A 98 11.214 14.740 29.673 1.00 90.28 C
789
+ ATOM 789 CD2 HIS A 98 10.161 13.527 31.709 1.00 79.99 C
790
+ ATOM 790 CE1 HIS A 98 8.626 12.388 30.636 1.00 81.69 C
791
+ ATOM 791 CG HIS A 98 10.274 13.829 30.394 1.00 85.55 C
792
+ ATOM 792 N HIS A 98 13.420 14.902 28.605 1.00 90.60 N
793
+ ATOM 793 ND1 HIS A 98 9.299 13.099 29.747 1.00 79.69 N
794
+ ATOM 794 NE2 HIS A 98 9.130 12.629 31.834 1.00 81.98 N
795
+ ATOM 795 O HIS A 98 11.877 13.978 26.540 1.00 90.91 O
796
+ ATOM 796 C ARG A 99 9.229 12.710 26.304 1.00 93.17 C
797
+ ATOM 797 CA ARG A 99 10.394 11.789 26.647 1.00 92.86 C
798
+ ATOM 798 CB ARG A 99 9.880 10.376 26.929 1.00 90.76 C
799
+ ATOM 799 CD ARG A 99 8.464 8.864 28.363 1.00 76.43 C
800
+ ATOM 800 CG ARG A 99 8.912 10.295 28.099 1.00 80.12 C
801
+ ATOM 801 CZ ARG A 99 6.331 8.745 29.607 1.00 67.96 C
802
+ ATOM 802 N ARG A 99 11.146 12.299 27.788 1.00 92.47 N
803
+ ATOM 803 NE ARG A 99 7.660 8.766 29.577 1.00 72.66 N
804
+ ATOM 804 NH1 ARG A 99 5.627 8.814 28.483 1.00 57.50 N
805
+ ATOM 805 NH2 ARG A 99 5.700 8.652 30.768 1.00 52.50 N
806
+ ATOM 806 O ARG A 99 8.717 13.423 27.169 1.00 92.63 O
807
+ ATOM 807 C LEU A 100 6.321 12.860 25.013 1.00 93.21 C
808
+ ATOM 808 CA LEU A 100 7.633 13.484 24.548 1.00 94.47 C
809
+ ATOM 809 CB LEU A 100 7.635 13.620 23.023 1.00 93.62 C
810
+ ATOM 810 CD1 LEU A 100 8.829 14.058 20.863 1.00 86.23 C
811
+ ATOM 811 CD2 LEU A 100 9.418 15.385 22.910 1.00 86.65 C
812
+ ATOM 812 CG LEU A 100 8.962 14.029 22.381 1.00 91.22 C
813
+ ATOM 813 N LEU A 100 8.772 12.689 24.992 1.00 93.89 N
814
+ ATOM 814 O LEU A 100 5.954 11.771 24.565 1.00 91.23 O
815
+ ATOM 815 C THR A 101 3.065 13.482 26.007 1.00 92.45 C
816
+ ATOM 816 CA THR A 101 4.378 12.880 26.501 1.00 93.36 C
817
+ ATOM 817 CB THR A 101 4.457 13.008 28.034 1.00 91.67 C
818
+ ATOM 818 CG2 THR A 101 5.656 12.243 28.587 1.00 74.49 C
819
+ ATOM 819 N THR A 101 5.516 13.524 25.856 1.00 93.82 N
820
+ ATOM 820 O THR A 101 2.073 12.769 25.838 1.00 90.15 O
821
+ ATOM 821 OG1 THR A 101 4.584 14.390 28.387 1.00 75.70 O
822
+ ATOM 822 C THR A 102 2.104 16.563 24.436 1.00 93.99 C
823
+ ATOM 823 CA THR A 102 1.829 15.493 25.488 1.00 93.64 C
824
+ ATOM 824 CB THR A 102 1.188 16.141 26.730 1.00 91.93 C
825
+ ATOM 825 CG2 THR A 102 -0.168 16.752 26.392 1.00 71.45 C
826
+ ATOM 826 N THR A 102 3.054 14.781 25.835 1.00 93.54 N
827
+ ATOM 827 O THR A 102 3.068 17.322 24.553 1.00 93.45 O
828
+ ATOM 828 OG1 THR A 102 1.013 15.145 27.745 1.00 73.10 O
829
+ ATOM 829 C VAL A 103 0.886 19.024 23.123 1.00 94.65 C
830
+ ATOM 830 CA VAL A 103 1.328 17.708 22.487 1.00 94.92 C
831
+ ATOM 831 CB VAL A 103 0.469 17.405 21.238 1.00 94.21 C
832
+ ATOM 832 CG1 VAL A 103 0.472 18.594 20.279 1.00 90.95 C
833
+ ATOM 833 CG2 VAL A 103 0.975 16.146 20.536 1.00 90.35 C
834
+ ATOM 834 N VAL A 103 1.244 16.632 23.469 1.00 94.74 N
835
+ ATOM 835 O VAL A 103 -0.107 19.066 23.853 1.00 93.94 O
836
+ ATOM 836 C CYS A 104 -0.031 21.825 22.996 1.00 93.08 C
837
+ ATOM 837 CA CYS A 104 1.336 21.359 23.484 1.00 94.39 C
838
+ ATOM 838 CB CYS A 104 2.406 22.372 23.076 1.00 93.33 C
839
+ ATOM 839 N CYS A 104 1.656 20.037 22.957 1.00 94.31 N
840
+ ATOM 840 O CYS A 104 -0.301 21.817 21.793 1.00 90.57 O
841
+ ATOM 841 SG CYS A 104 2.216 23.987 23.862 1.00 87.52 S
842
+ ATOM 842 C PRO A 105 -2.085 24.114 22.764 1.00 88.25 C
843
+ ATOM 843 CA PRO A 105 -2.213 22.770 23.478 1.00 89.87 C
844
+ ATOM 844 CB PRO A 105 -2.999 22.917 24.783 1.00 88.25 C
845
+ ATOM 845 CD PRO A 105 -0.801 22.024 25.314 1.00 84.39 C
846
+ ATOM 846 CG PRO A 105 -2.222 22.130 25.788 1.00 84.64 C
847
+ ATOM 847 N PRO A 105 -0.922 22.239 23.919 1.00 90.82 N
848
+ ATOM 848 O PRO A 105 -1.175 24.891 23.063 1.00 85.23 O
849
+ ATOM 849 C THR A 106 -3.489 26.715 21.793 1.00 76.11 C
850
+ ATOM 850 CA THR A 106 -2.821 25.634 20.947 1.00 78.03 C
851
+ ATOM 851 CB THR A 106 -3.535 25.529 19.587 1.00 73.28 C
852
+ ATOM 852 CG2 THR A 106 -2.702 24.736 18.587 1.00 65.01 C
853
+ ATOM 853 N THR A 106 -2.825 24.354 21.646 1.00 79.41 N
854
+ ATOM 854 O THR A 106 -4.409 26.428 22.562 1.00 70.71 O
855
+ ATOM 855 OG1 THR A 106 -4.798 24.875 19.765 1.00 65.98 O
856
+ TER 856 THR A 106
857
+ END
1o4j/1o4j_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1phw/1phw_ligand.mol2 ADDED
@@ -0,0 +1,60 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:52 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1phw_ligand
7
+ 22 22 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1' 6.7200 -9.2370 43.1190 C.3 1 N 0.0767
14
+ 2 O1' 5.6870 -10.1770 42.8500 O.3 1 N -0.3687
15
+ 3 C2' 6.0070 -8.2400 44.0600 C.3 1 N 0.1068
16
+ 4 O2' 6.7360 -6.9930 44.1230 O.3 1 N -0.3869
17
+ 5 C3' 4.6630 -8.0810 43.3510 C.3 1 N 0.1117
18
+ 6 O3' 3.6650 -7.4540 44.0940 O.3 1 N -0.3865
19
+ 7 C4' 4.3510 -9.5630 43.0090 C.3 1 N 0.1147
20
+ 8 C5' 3.5470 -9.9180 41.7050 C.3 1 N 0.1070
21
+ 9 O5' 2.6750 -8.8990 41.2190 O.3 1 N -0.2734
22
+ 10 P' 3.1220 -7.6760 40.2330 P.3 1 N 0.2008
23
+ 11 O1P' 4.3040 -8.1030 39.2380 O.co2 1 N -0.5537
24
+ 12 O2P' 3.6150 -6.4910 41.1100 O.co2 1 N -0.5537
25
+ 13 O3P' 1.8540 -7.1410 39.4320 O.co2 1 N -0.5537
26
+ 14 H1 7.0613 -8.7430 42.1974 H 1 N 0.0586
27
+ 15 H2 7.5761 -9.7151 43.6174 H 1 N 0.0586
28
+ 16 H3 5.8837 -8.6492 45.0736 H 1 N 0.0643
29
+ 17 H4 6.2847 -6.3927 44.7047 H 1 N 0.2100
30
+ 18 H5 4.7957 -7.4989 42.4272 H 1 N 0.0647
31
+ 19 H6 2.8714 -7.4005 43.5746 H 1 N 0.2100
32
+ 20 H7 3.8142 -10.0042 43.8617 H 1 N 0.0649
33
+ 21 H8 2.9395 -10.8107 41.9150 H 1 N 0.0639
34
+ 22 H9 4.2738 -10.1474 40.9118 H 1 N 0.0639
35
+ @<TRIPOS>BOND
36
+ 1 1 2 1
37
+ 2 1 3 1
38
+ 3 2 7 1
39
+ 4 3 4 1
40
+ 5 3 5 1
41
+ 6 5 6 1
42
+ 7 5 7 1
43
+ 8 7 8 1
44
+ 9 8 9 1
45
+ 10 9 10 1
46
+ 11 10 11 ar
47
+ 12 10 12 ar
48
+ 13 10 13 ar
49
+ 14 1 14 1
50
+ 15 1 15 1
51
+ 16 3 16 1
52
+ 17 4 17 1
53
+ 18 5 18 1
54
+ 19 6 19 1
55
+ 20 7 20 1
56
+ 21 8 21 1
57
+ 22 8 22 1
58
+ @<TRIPOS>SUBSTRUCTURE
59
+ 1 N 1
60
+
1phw/1phw_ligand.sdf ADDED
@@ -0,0 +1,54 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 1phw_ligand
2
+ -I-interpret-
3
+
4
+ 24 24 0 0 0 0 0 0 0 0999 V2000
5
+ 6.7200 -9.2370 43.1190 C 0 0 0 0 0
6
+ 5.6870 -10.1770 42.8500 O 0 0 0 0 0
7
+ 6.0070 -8.2400 44.0600 C 0 0 0 0 0
8
+ 6.7360 -6.9930 44.1230 O 0 0 0 0 0
9
+ 4.6630 -8.0810 43.3510 C 0 0 0 0 0
10
+ 3.6650 -7.4540 44.0940 O 0 0 0 0 0
11
+ 4.3510 -9.5630 43.0090 C 0 0 0 0 0
12
+ 3.5470 -9.9180 41.7050 C 0 0 0 0 0
13
+ 2.6750 -8.8990 41.2190 O 0 0 0 0 0
14
+ 3.1220 -7.6760 40.2330 P 0 0 0 0 0
15
+ 4.3040 -8.1030 39.2380 O 0 0 0 0 0
16
+ 3.6150 -6.4910 41.1100 O 0 0 0 0 0
17
+ 1.8540 -7.1410 39.4320 O 0 0 0 0 0
18
+ 7.1247 -8.7703 42.2209 H 0 0 0 0 0
19
+ 7.6099 -9.6866 43.5595 H 0 0 0 0 0
20
+ 5.9204 -8.5638 45.0972 H 0 0 0 0 0
21
+ 7.5715 -7.1345 44.5741 H 0 0 0 0 0
22
+ 4.7045 -7.4094 42.4935 H 0 0 0 0 0
23
+ 3.9211 -6.5455 44.2693 H 0 0 0 0 0
24
+ 3.6924 -9.9113 43.8047 H 0 0 0 0 0
25
+ 2.9160 -10.7711 41.9542 H 0 0 0 0 0
26
+ 4.2870 -10.0896 40.9233 H 0 0 0 0 0
27
+ 4.0110 -8.8351 38.6904 H 0 0 0 0 0
28
+ 1.5114 -7.8418 38.8724 H 0 0 0 0 0
29
+ 1 2 1 0 0 0
30
+ 1 3 1 0 0 0
31
+ 2 7 1 0 0 0
32
+ 3 4 1 0 0 0
33
+ 3 5 1 0 0 0
34
+ 5 6 1 0 0 0
35
+ 5 7 1 0 0 0
36
+ 7 8 1 0 0 0
37
+ 8 9 1 0 0 0
38
+ 9 10 1 0 0 0
39
+ 10 11 1 0 0 0
40
+ 10 12 2 0 0 0
41
+ 10 13 1 0 0 0
42
+ 1 14 1 0 0 0
43
+ 1 15 1 0 0 0
44
+ 3 16 1 0 0 0
45
+ 4 17 1 0 0 0
46
+ 5 18 1 0 0 0
47
+ 6 19 1 0 0 0
48
+ 7 20 1 0 0 0
49
+ 8 21 1 0 0 0
50
+ 8 22 1 0 0 0
51
+ 11 23 1 0 0 0
52
+ 13 24 1 0 0 0
53
+ M END
54
+ $$$$
1phw/1phw_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1phw/1phw_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff