Hugging Face's logo

Datasets:
THU-ATOM
/
PDBbind_test

Dataset card Files
xet
Community
linbc20 commited on
Commit
c5a4a7b
·
verified ·
1 Parent(s): cc06bf4

Add batch 18

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. 6np2/6np2_ligand.mol2 +164 -0
  2. 6np2/6np2_ligand.sdf +154 -0
  3. 6np2/6np2_protein_alphafold_aligned_tr_fix.pdb +0 -0
  4. 6np2/6np2_protein_esmfold_aligned_tr_fix.pdb +0 -0
  5. 6np2/6np2_protein_processed_fix.pdb +0 -0
  6. 6np2/6np2_rdkit_ligand.pdb +102 -0
  7. 6np3/6np3_ligand.mol2 +168 -0
  8. 6np3/6np3_ligand.sdf +158 -0
  9. 6np3/6np3_protein_alphafold_aligned_tr_fix.pdb +0 -0
  10. 6np3/6np3_protein_esmfold_aligned_tr_fix.pdb +0 -0
  11. 6np3/6np3_protein_processed_fix.pdb +0 -0
  12. 6np3/6np3_rdkit_ligand.pdb +106 -0
  13. 6np4/6np4_ligand.mol2 +166 -0
  14. 6np4/6np4_ligand.sdf +156 -0
  15. 6np4/6np4_protein_alphafold_aligned_tr_fix.pdb +0 -0
  16. 6np4/6np4_protein_esmfold_aligned_tr_fix.pdb +0 -0
  17. 6np4/6np4_protein_processed_fix.pdb +0 -0
  18. 6np4/6np4_rdkit_ligand.pdb +106 -0
  19. 6np5/6np5_ligand.mol2 +168 -0
  20. 6np5/6np5_ligand.sdf +158 -0
  21. 6np5/6np5_protein_alphafold_aligned_tr_fix.pdb +0 -0
  22. 6np5/6np5_protein_esmfold_aligned_tr_fix.pdb +0 -0
  23. 6np5/6np5_protein_processed_fix.pdb +0 -0
  24. 6np5/6np5_rdkit_ligand.pdb +106 -0
  25. 6npi/6npi_ligand.mol2 +61 -0
  26. 6npi/6npi_ligand.sdf +53 -0
  27. 6npi/6npi_protein_alphafold_aligned_tr_fix.pdb +1031 -0
  28. 6npi/6npi_protein_esmfold_aligned_tr_fix.pdb +1031 -0
  29. 6npi/6npi_protein_processed_fix.pdb +0 -0
  30. 6npi/6npi_rdkit_ligand.pdb +38 -0
  31. 6npm/6npm_ligand.mol2 +67 -0
  32. 6npm/6npm_ligand.sdf +59 -0
  33. 6npm/6npm_protein_alphafold_aligned_tr_fix.pdb +1031 -0
  34. 6npm/6npm_protein_esmfold_aligned_tr_fix.pdb +1031 -0
  35. 6npm/6npm_protein_processed_fix.pdb +0 -0
  36. 6npm/6npm_rdkit_ligand.pdb +42 -0
  37. 6npp/6npp_ligand.mol2 +86 -0
  38. 6npp/6npp_ligand.sdf +78 -0
  39. 6npp/6npp_protein_alphafold_aligned_tr_fix.pdb +1031 -0
  40. 6npp/6npp_protein_esmfold_aligned_tr_fix.pdb +1031 -0
  41. 6npp/6npp_protein_processed_fix.pdb +0 -0
  42. 6npp/6npp_rdkit_ligand.pdb +56 -0
  43. 6nrf/6nrf_ligand.mol2 +141 -0
  44. 6nrf/6nrf_ligand.sdf +129 -0
  45. 6nrf/6nrf_protein_alphafold_aligned_tr_fix.pdb +0 -0
  46. 6nrf/6nrf_protein_esmfold_aligned_tr_fix.pdb +0 -0
  47. 6nrf/6nrf_protein_processed_fix.pdb +0 -0
  48. 6nrf/6nrf_rdkit_ligand.pdb +94 -0
  49. 6nrg/6nrg_ligand.mol2 +91 -0
  50. 6nrg/6nrg_ligand.sdf +79 -0
6np2/6np2_ligand.mol2 ADDED
@@ -0,0 +1,164 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:20 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6np2_ligand
7
+ 73 75 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C11 108.9100 -17.8280 -7.6890 C.3 1 SIS 0.2239
14
+ 2 C12 112.6850 -14.8110 -5.6210 C.3 1 SIS 0.0104
15
+ 3 C13 112.6290 -12.6990 -8.2910 C.3 1 SIS 0.1911
16
+ 4 C21 107.4670 -18.1610 -7.3100 C.3 1 SIS 0.0333
17
+ 5 C22 112.9310 -16.2760 -5.2850 C.3 1 SIS 0.0381
18
+ 6 C23 112.7560 -11.2410 -7.8820 C.3 1 SIS 0.1509
19
+ 7 C31 106.7160 -18.5360 -8.5970 C.3 1 SIS -0.0030
20
+ 8 C32 111.5870 -16.9950 -5.2960 C.3 1 SIS 0.0104
21
+ 9 C33 111.3760 -10.5750 -7.8710 C.3 1 SIS 0.0397
22
+ 10 C41 107.5600 -19.4470 -9.4540 C.2 1 SIS -0.0784
23
+ 11 C42 110.8980 -16.8630 -6.6500 C.3 1 SIS 0.1330
24
+ 12 C43 110.6980 -10.7650 -9.2270 C.3 1 SIS 0.1311
25
+ 13 C51 108.8390 -19.6300 -9.2430 C.2 1 SIS 0.0997
26
+ 14 C52 110.7370 -15.4080 -7.0620 C.3 1 SIS 0.1181
27
+ 15 C53 110.7010 -12.2360 -9.6430 C.3 1 SIS 0.0846
28
+ 16 C61 109.6110 -20.5420 -10.1680 C.3 1 SIS 0.0190
29
+ 17 C62 112.0760 -14.6980 -7.0120 C.3 1 SIS 0.1325
30
+ 18 C83 109.2340 -10.3160 -9.1620 C.3 1 SIS -0.0285
31
+ 19 C93 110.6840 -8.7040 -6.4190 C.3 1 SIS -0.0444
32
+ 20 N12 113.9420 -14.0650 -5.5530 N.4 1 SIS 0.2228
33
+ 21 N21 107.4650 -19.2620 -6.3390 N.4 1 SIS 0.2254
34
+ 22 N32 111.7490 -18.4320 -5.0170 N.4 1 SIS 0.2228
35
+ 23 N33 111.5330 -9.1330 -7.5550 N.4 1 SIS 0.2310
36
+ 24 N61 110.9530 -19.9860 -10.3970 N.4 1 SIS 0.2322
37
+ 25 O11 109.6140 -17.4700 -6.4980 O.3 1 SIS -0.3313
38
+ 26 O23 113.2610 -11.1890 -6.5570 O.3 1 SIS -0.3812
39
+ 27 O43 111.4280 -9.9820 -10.1670 O.3 1 SIS -0.3809
40
+ 28 O51 109.5090 -18.9940 -8.2610 O.3 1 SIS -0.2867
41
+ 29 O52 110.2520 -15.3460 -8.3980 O.3 1 SIS -0.3862
42
+ 30 O53 112.0070 -12.8070 -9.5570 O.3 1 SIS -0.3455
43
+ 31 O62 111.8170 -13.3270 -7.3120 O.3 1 SIS -0.3371
44
+ 32 H1 108.9349 -16.9970 -8.4093 H 1 SIS 0.1026
45
+ 33 H2 111.9812 -14.3891 -4.8885 H 1 SIS 0.0878
46
+ 34 H3 113.6219 -13.1710 -8.3257 H 1 SIS 0.0939
47
+ 35 H4 106.9893 -17.2810 -6.8545 H 1 SIS 0.0917
48
+ 36 H5 113.3900 -16.3583 -4.2887 H 1 SIS 0.0377
49
+ 37 H6 113.5997 -16.7236 -6.0350 H 1 SIS 0.0377
50
+ 38 H7 113.4286 -10.7126 -8.5736 H 1 SIS 0.0703
51
+ 39 H8 106.4843 -17.6204 -9.1609 H 1 SIS 0.0368
52
+ 40 H9 105.7804 -19.0510 -8.3334 H 1 SIS 0.0368
53
+ 41 H10 110.9473 -16.5472 -4.5212 H 1 SIS 0.0878
54
+ 42 H11 110.7545 -11.0450 -7.0946 H 1 SIS 0.0907
55
+ 43 H12 107.0862 -19.9734 -10.2812 H 1 SIS 0.0142
56
+ 44 H13 111.4804 -17.3920 -7.4187 H 1 SIS 0.0681
57
+ 45 H14 110.0280 -14.9112 -6.3834 H 1 SIS 0.0649
58
+ 46 H15 110.3459 -12.3135 -10.6812 H 1 SIS 0.0591
59
+ 47 H16 110.0234 -12.7950 -8.9809 H 1 SIS 0.0591
60
+ 48 H17 109.0801 -20.6255 -11.1278 H 1 SIS 0.0998
61
+ 49 H18 109.7001 -21.5383 -9.7103 H 1 SIS 0.0998
62
+ 50 H19 112.7645 -15.1299 -7.7533 H 1 SIS 0.0681
63
+ 51 H20 109.1879 -9.2580 -8.8646 H 1 SIS 0.0260
64
+ 52 H21 108.6951 -10.9281 -8.4238 H 1 SIS 0.0260
65
+ 53 H22 108.7683 -10.4396 -10.1509 H 1 SIS 0.0260
66
+ 54 H23 110.8397 -7.6317 -6.2294 H 1 SIS 0.0777
67
+ 55 H24 110.9554 -9.2783 -5.5210 H 1 SIS 0.0777
68
+ 56 H25 109.6266 -8.8833 -6.6633 H 1 SIS 0.0777
69
+ 57 H26 114.3328 -14.1489 -4.6277 H 1 SIS 0.1998
70
+ 58 H27 113.7676 -13.0934 -5.7572 H 1 SIS 0.1998
71
+ 59 H28 114.5915 -14.4388 -6.2272 H 1 SIS 0.1998
72
+ 60 H29 107.9651 -18.9801 -5.5104 H 1 SIS 0.2000
73
+ 61 H30 107.9139 -20.0684 -6.7444 H 1 SIS 0.2000
74
+ 62 H31 106.5147 -19.4935 -6.0954 H 1 SIS 0.2000
75
+ 63 H32 112.2033 -18.5520 -4.1252 H 1 SIS 0.1998
76
+ 64 H33 112.3112 -18.8533 -5.7398 H 1 SIS 0.1998
77
+ 65 H34 110.8435 -18.8742 -4.9949 H 1 SIS 0.1998
78
+ 66 H35 111.2800 -8.5946 -8.3687 H 1 SIS 0.2015
79
+ 67 H36 112.4977 -8.9565 -7.3219 H 1 SIS 0.2015
80
+ 68 H37 111.4679 -20.5944 -11.0140 H 1 SIS 0.2009
81
+ 69 H38 111.4396 -19.9095 -9.5176 H 1 SIS 0.2009
82
+ 70 H39 110.8714 -19.0731 -10.8164 H 1 SIS 0.2009
83
+ 71 H40 113.3301 -10.2826 -6.2810 H 1 SIS 0.2103
84
+ 72 H41 111.4172 -9.0718 -9.8954 H 1 SIS 0.2105
85
+ 73 H42 110.8709 -15.7731 -8.9785 H 1 SIS 0.2100
86
+ @<TRIPOS>BOND
87
+ 1 1 4 1
88
+ 2 25 1 1
89
+ 3 1 28 1
90
+ 4 2 5 1
91
+ 5 17 2 1
92
+ 6 2 20 1
93
+ 7 3 6 1
94
+ 8 3 30 1
95
+ 9 31 3 1
96
+ 10 4 7 1
97
+ 11 4 21 1
98
+ 12 5 8 1
99
+ 13 6 9 1
100
+ 14 6 26 1
101
+ 15 7 10 1
102
+ 16 11 8 1
103
+ 17 8 22 1
104
+ 18 9 12 1
105
+ 19 9 23 1
106
+ 20 13 10 2
107
+ 21 14 11 1
108
+ 22 11 25 1
109
+ 23 15 12 1
110
+ 24 12 18 1
111
+ 25 12 27 1
112
+ 26 13 16 1
113
+ 27 28 13 1
114
+ 28 17 14 1
115
+ 29 14 29 1
116
+ 30 30 15 1
117
+ 31 16 24 1
118
+ 32 17 31 1
119
+ 33 23 19 1
120
+ 34 1 32 1
121
+ 35 2 33 1
122
+ 36 3 34 1
123
+ 37 4 35 1
124
+ 38 5 36 1
125
+ 39 5 37 1
126
+ 40 6 38 1
127
+ 41 7 39 1
128
+ 42 7 40 1
129
+ 43 8 41 1
130
+ 44 9 42 1
131
+ 45 10 43 1
132
+ 46 11 44 1
133
+ 47 14 45 1
134
+ 48 15 46 1
135
+ 49 15 47 1
136
+ 50 16 48 1
137
+ 51 16 49 1
138
+ 52 17 50 1
139
+ 53 18 51 1
140
+ 54 18 52 1
141
+ 55 18 53 1
142
+ 56 19 54 1
143
+ 57 19 55 1
144
+ 58 19 56 1
145
+ 59 20 57 1
146
+ 60 20 58 1
147
+ 61 20 59 1
148
+ 62 21 60 1
149
+ 63 21 61 1
150
+ 64 21 62 1
151
+ 65 22 63 1
152
+ 66 22 64 1
153
+ 67 22 65 1
154
+ 68 23 66 1
155
+ 69 23 67 1
156
+ 70 24 68 1
157
+ 71 24 69 1
158
+ 72 24 70 1
159
+ 73 26 71 1
160
+ 74 27 72 1
161
+ 75 29 73 1
162
+ @<TRIPOS>SUBSTRUCTURE
163
+ 1 SIS 1
164
+
6np2/6np2_ligand.sdf ADDED
@@ -0,0 +1,154 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6np2_ligand
2
+ -I-interpret-
3
+
4
+ 73 75 0 0 0 0 0 0 0 0999 V2000
5
+ 108.9100 -17.8280 -7.6890 C 0 0 0 0 0
6
+ 112.6850 -14.8110 -5.6210 C 0 0 0 0 0
7
+ 112.6290 -12.6990 -8.2910 C 0 0 0 0 0
8
+ 107.4670 -18.1610 -7.3100 C 0 0 0 0 0
9
+ 112.9310 -16.2760 -5.2850 C 0 0 0 0 0
10
+ 112.7560 -11.2410 -7.8820 C 0 0 0 0 0
11
+ 106.7160 -18.5360 -8.5970 C 0 0 0 0 0
12
+ 111.5870 -16.9950 -5.2960 C 0 0 0 0 0
13
+ 111.3760 -10.5750 -7.8710 C 0 0 0 0 0
14
+ 107.5600 -19.4470 -9.4540 C 0 0 0 0 0
15
+ 110.8980 -16.8630 -6.6500 C 0 0 0 0 0
16
+ 110.6980 -10.7650 -9.2270 C 0 0 0 0 0
17
+ 108.8390 -19.6300 -9.2430 C 0 0 0 0 0
18
+ 110.7370 -15.4080 -7.0620 C 0 0 0 0 0
19
+ 110.7010 -12.2360 -9.6430 C 0 0 0 0 0
20
+ 109.6110 -20.5420 -10.1680 C 0 0 0 0 0
21
+ 112.0760 -14.6980 -7.0120 C 0 0 0 0 0
22
+ 109.2340 -10.3160 -9.1620 C 0 0 0 0 0
23
+ 110.6840 -8.7040 -6.4190 C 0 0 0 0 0
24
+ 113.9420 -14.0650 -5.5530 N 0 3 0 0 0
25
+ 107.4650 -19.2620 -6.3390 N 0 3 0 0 0
26
+ 111.7490 -18.4320 -5.0170 N 0 3 0 0 0
27
+ 111.5330 -9.1330 -7.5550 N 0 3 0 0 0
28
+ 110.9530 -19.9860 -10.3970 N 0 3 0 0 0
29
+ 109.6140 -17.4700 -6.4980 O 0 0 0 0 0
30
+ 113.2610 -11.1890 -6.5570 O 0 0 0 0 0
31
+ 111.4280 -9.9820 -10.1670 O 0 0 0 0 0
32
+ 109.5090 -18.9940 -8.2610 O 0 0 0 0 0
33
+ 110.2520 -15.3460 -8.3980 O 0 0 0 0 0
34
+ 112.0070 -12.8070 -9.5570 O 0 0 0 0 0
35
+ 111.8170 -13.3270 -7.3120 O 0 0 0 0 0
36
+ 108.9442 -17.0063 -8.4044 H 0 0 0 0 0
37
+ 111.9894 -14.3875 -4.8965 H 0 0 0 0 0
38
+ 113.6119 -13.1652 -8.3592 H 0 0 0 0 0
39
+ 106.9694 -17.3099 -6.8450 H 0 0 0 0 0
40
+ 113.3966 -16.3638 -4.3034 H 0 0 0 0 0
41
+ 113.6025 -16.7225 -6.0183 H 0 0 0 0 0
42
+ 113.4136 -10.7300 -8.5852 H 0 0 0 0 0
43
+ 106.4956 -17.6269 -9.1565 H 0 0 0 0 0
44
+ 105.7939 -19.0531 -8.3314 H 0 0 0 0 0
45
+ 110.9812 -16.5266 -4.5203 H 0 0 0 0 0
46
+ 110.7473 -11.0358 -7.1091 H 0 0 0 0 0
47
+ 107.0858 -19.9739 -10.2820 H 0 0 0 0 0
48
+ 111.4927 -17.3418 -7.4279 H 0 0 0 0 0
49
+ 110.0381 -14.9281 -6.3769 H 0 0 0 0 0
50
+ 110.3656 -12.3007 -10.6781 H 0 0 0 0 0
51
+ 110.0417 -12.7843 -8.9702 H 0 0 0 0 0
52
+ 109.0849 -20.6247 -11.1190 H 0 0 0 0 0
53
+ 109.6993 -21.5292 -9.7145 H 0 0 0 0 0
54
+ 112.7776 -15.1396 -7.7197 H 0 0 0 0 0
55
+ 108.7062 -10.9090 -8.4151 H 0 0 0 0 0
56
+ 109.1904 -9.2619 -8.8880 H 0 0 0 0 0
57
+ 108.7679 -10.4589 -10.1369 H 0 0 0 0 0
58
+ 109.6366 -8.8823 -6.6623 H 0 0 0 0 0
59
+ 110.9539 -9.2738 -5.5299 H 0 0 0 0 0
60
+ 110.8392 -7.6414 -6.2321 H 0 0 0 0 0
61
+ 114.3365 -14.1506 -4.6163 H 0 0 0 0 0
62
+ 114.5983 -14.4441 -6.2356 H 0 0 0 0 0
63
+ 113.7643 -13.0821 -5.7598 H 0 0 0 0 0
64
+ 107.9713 -18.9757 -5.5011 H 0 0 0 0 0
65
+ 106.5029 -19.4953 -6.0933 H 0 0 0 0 0
66
+ 107.9194 -20.0773 -6.7503 H 0 0 0 0 0
67
+ 112.2087 -18.5522 -4.1144 H 0 0 0 0 0
68
+ 110.8321 -18.8783 -4.9950 H 0 0 0 0 0
69
+ 112.3180 -18.8572 -5.7490 H 0 0 0 0 0
70
+ 111.2515 -8.5987 -8.3770 H 0 0 0 0 0
71
+ 112.5068 -8.9719 -7.2979 H 0 0 0 0 0
72
+ 111.4731 -20.6024 -11.0215 H 0 0 0 0 0
73
+ 110.8691 -19.0623 -10.8214 H 0 0 0 0 0
74
+ 111.4443 -19.9090 -9.5065 H 0 0 0 0 0
75
+ 114.1282 -11.5999 -6.5299 H 0 0 0 0 0
76
+ 111.0310 -10.0751 -11.0361 H 0 0 0 0 0
77
+ 110.1504 -14.4275 -8.6580 H 0 0 0 0 0
78
+ 1 4 1 0 0 0
79
+ 25 1 1 0 0 0
80
+ 1 28 1 0 0 0
81
+ 2 5 1 0 0 0
82
+ 17 2 1 0 0 0
83
+ 2 20 1 0 0 0
84
+ 3 6 1 0 0 0
85
+ 3 30 1 0 0 0
86
+ 31 3 1 0 0 0
87
+ 4 7 1 0 0 0
88
+ 4 21 1 0 0 0
89
+ 5 8 1 0 0 0
90
+ 6 9 1 0 0 0
91
+ 6 26 1 0 0 0
92
+ 7 10 1 0 0 0
93
+ 11 8 1 0 0 0
94
+ 8 22 1 0 0 0
95
+ 9 12 1 0 0 0
96
+ 9 23 1 0 0 0
97
+ 13 10 2 0 0 0
98
+ 14 11 1 0 0 0
99
+ 11 25 1 0 0 0
100
+ 15 12 1 0 0 0
101
+ 12 18 1 0 0 0
102
+ 12 27 1 0 0 0
103
+ 13 16 1 0 0 0
104
+ 28 13 1 0 0 0
105
+ 17 14 1 0 0 0
106
+ 14 29 1 0 0 0
107
+ 30 15 1 0 0 0
108
+ 16 24 1 0 0 0
109
+ 17 31 1 0 0 0
110
+ 23 19 1 0 0 0
111
+ 1 32 1 0 0 0
112
+ 2 33 1 0 0 0
113
+ 3 34 1 0 0 0
114
+ 4 35 1 0 0 0
115
+ 5 36 1 0 0 0
116
+ 5 37 1 0 0 0
117
+ 6 38 1 0 0 0
118
+ 7 39 1 0 0 0
119
+ 7 40 1 0 0 0
120
+ 8 41 1 0 0 0
121
+ 9 42 1 0 0 0
122
+ 10 43 1 0 0 0
123
+ 11 44 1 0 0 0
124
+ 14 45 1 0 0 0
125
+ 15 46 1 0 0 0
126
+ 15 47 1 0 0 0
127
+ 16 48 1 0 0 0
128
+ 16 49 1 0 0 0
129
+ 17 50 1 0 0 0
130
+ 18 51 1 0 0 0
131
+ 18 52 1 0 0 0
132
+ 18 53 1 0 0 0
133
+ 19 54 1 0 0 0
134
+ 19 55 1 0 0 0
135
+ 19 56 1 0 0 0
136
+ 20 57 1 0 0 0
137
+ 20 58 1 0 0 0
138
+ 20 59 1 0 0 0
139
+ 21 60 1 0 0 0
140
+ 21 61 1 0 0 0
141
+ 21 62 1 0 0 0
142
+ 22 63 1 0 0 0
143
+ 22 64 1 0 0 0
144
+ 22 65 1 0 0 0
145
+ 23 66 1 0 0 0
146
+ 23 67 1 0 0 0
147
+ 24 68 1 0 0 0
148
+ 24 69 1 0 0 0
149
+ 24 70 1 0 0 0
150
+ 26 71 1 0 0 0
151
+ 27 72 1 0 0 0
152
+ 29 73 1 0 0 0
153
+ M END
154
+ $$$$
6np2/6np2_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6np2/6np2_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6np2/6np2_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6np2/6np2_rdkit_ligand.pdb ADDED
@@ -0,0 +1,102 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6np2_ligand
2
+ HETATM 1 C1 UNL 1 -3.737 0.259 -0.758 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 0.444 -2.337 0.056 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 2.842 -0.073 -0.658 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -3.845 1.614 -1.375 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -0.384 -2.274 1.321 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 4.074 -0.829 -0.211 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -5.247 1.893 -1.931 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -1.760 -1.741 1.120 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 5.146 0.209 0.116 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 -6.224 1.678 -0.831 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 -1.787 -0.783 -0.053 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 5.351 1.032 -1.125 1.00 0.00 C
14
+ HETATM 13 C13 UNL 1 -6.033 0.713 0.050 1.00 0.00 C
15
+ HETATM 14 C14 UNL 1 -0.465 -0.072 -0.239 1.00 0.00 C
16
+ HETATM 15 C15 UNL 1 4.034 1.781 -1.367 1.00 0.00 C
17
+ HETATM 16 C16 UNL 1 -6.979 0.457 1.167 1.00 0.00 C
18
+ HETATM 17 C17 UNL 1 0.696 -0.956 -0.513 1.00 0.00 C
19
+ HETATM 18 C18 UNL 1 6.501 2.004 -0.985 1.00 0.00 C
20
+ HETATM 19 C19 UNL 1 6.660 0.241 1.906 1.00 0.00 C
21
+ HETATM 20 N1 UNL 1 -0.149 -3.129 -0.978 1.00 0.00 N1+
22
+ HETATM 21 N2 UNL 1 -3.584 2.613 -0.371 1.00 0.00 N1+
23
+ HETATM 22 N3 UNL 1 -2.767 -2.771 1.002 1.00 0.00 N1+
24
+ HETATM 23 N4 UNL 1 6.339 -0.389 0.628 1.00 0.00 N1+
25
+ HETATM 24 N5 UNL 1 -6.250 0.613 2.419 1.00 0.00 N1+
26
+ HETATM 25 O1 UNL 1 -2.718 0.234 0.184 1.00 0.00 O
27
+ HETATM 26 O2 UNL 1 3.831 -1.650 0.888 1.00 0.00 O
28
+ HETATM 27 O3 UNL 1 5.562 0.145 -2.181 1.00 0.00 O
29
+ HETATM 28 O4 UNL 1 -4.927 -0.083 -0.066 1.00 0.00 O
30
+ HETATM 29 O5 UNL 1 -0.629 0.773 -1.350 1.00 0.00 O
31
+ HETATM 30 O6 UNL 1 3.021 1.309 -0.547 1.00 0.00 O
32
+ HETATM 31 O7 UNL 1 1.800 -0.411 0.184 1.00 0.00 O
33
+ HETATM 32 H1 UNL 1 -3.602 -0.551 -1.526 1.00 0.00 H
34
+ HETATM 33 H2 UNL 1 1.401 -2.810 0.356 1.00 0.00 H
35
+ HETATM 34 H3 UNL 1 2.545 -0.325 -1.711 1.00 0.00 H
36
+ HETATM 35 H4 UNL 1 -3.166 1.699 -2.249 1.00 0.00 H
37
+ HETATM 36 H5 UNL 1 -0.371 -3.294 1.756 1.00 0.00 H
38
+ HETATM 37 H6 UNL 1 0.159 -1.623 2.022 1.00 0.00 H
39
+ HETATM 38 H7 UNL 1 4.454 -1.395 -1.090 1.00 0.00 H
40
+ HETATM 39 H8 UNL 1 -5.280 2.960 -2.214 1.00 0.00 H
41
+ HETATM 40 H9 UNL 1 -5.402 1.230 -2.787 1.00 0.00 H
42
+ HETATM 41 H10 UNL 1 -2.035 -1.133 2.015 1.00 0.00 H
43
+ HETATM 42 H11 UNL 1 4.675 0.899 0.875 1.00 0.00 H
44
+ HETATM 43 H12 UNL 1 -7.078 2.304 -0.754 1.00 0.00 H
45
+ HETATM 44 H13 UNL 1 -2.034 -1.373 -0.945 1.00 0.00 H
46
+ HETATM 45 H14 UNL 1 -0.308 0.537 0.678 1.00 0.00 H
47
+ HETATM 46 H15 UNL 1 3.771 1.814 -2.432 1.00 0.00 H
48
+ HETATM 47 H16 UNL 1 4.230 2.836 -1.047 1.00 0.00 H
49
+ HETATM 48 H17 UNL 1 -7.345 -0.592 1.143 1.00 0.00 H
50
+ HETATM 49 H18 UNL 1 -7.855 1.109 1.096 1.00 0.00 H
51
+ HETATM 50 H19 UNL 1 0.935 -0.983 -1.586 1.00 0.00 H
52
+ HETATM 51 H20 UNL 1 6.874 2.213 -2.011 1.00 0.00 H
53
+ HETATM 52 H21 UNL 1 7.322 1.571 -0.412 1.00 0.00 H
54
+ HETATM 53 H22 UNL 1 6.169 2.990 -0.567 1.00 0.00 H
55
+ HETATM 54 H23 UNL 1 7.732 0.362 2.067 1.00 0.00 H
56
+ HETATM 55 H24 UNL 1 6.185 1.259 1.977 1.00 0.00 H
57
+ HETATM 56 H25 UNL 1 6.232 -0.330 2.763 1.00 0.00 H
58
+ HETATM 57 H26 UNL 1 0.478 -3.936 -1.186 1.00 0.00 H
59
+ HETATM 58 H27 UNL 1 -1.066 -3.556 -0.719 1.00 0.00 H
60
+ HETATM 59 H28 UNL 1 -0.218 -2.610 -1.901 1.00 0.00 H
61
+ HETATM 60 H29 UNL 1 -2.967 3.398 -0.737 1.00 0.00 H
62
+ HETATM 61 H30 UNL 1 -3.136 2.185 0.477 1.00 0.00 H
63
+ HETATM 62 H31 UNL 1 -4.469 3.109 -0.074 1.00 0.00 H
64
+ HETATM 63 H32 UNL 1 -3.208 -2.813 0.066 1.00 0.00 H
65
+ HETATM 64 H33 UNL 1 -3.576 -2.621 1.678 1.00 0.00 H
66
+ HETATM 65 H34 UNL 1 -2.337 -3.672 1.312 1.00 0.00 H
67
+ HETATM 66 H35 UNL 1 6.122 -1.402 0.872 1.00 0.00 H
68
+ HETATM 67 H36 UNL 1 7.136 -0.422 -0.014 1.00 0.00 H
69
+ HETATM 68 H37 UNL 1 -5.920 -0.312 2.779 1.00 0.00 H
70
+ HETATM 69 H38 UNL 1 -6.883 1.079 3.102 1.00 0.00 H
71
+ HETATM 70 H39 UNL 1 -5.395 1.208 2.240 1.00 0.00 H
72
+ HETATM 71 H40 UNL 1 3.045 -1.327 1.356 1.00 0.00 H
73
+ HETATM 72 H41 UNL 1 5.486 0.632 -3.036 1.00 0.00 H
74
+ HETATM 73 H42 UNL 1 -0.117 1.614 -1.251 1.00 0.00 H
75
+ CONECT 1 4 25 28 32
76
+ CONECT 2 5 17 20 33
77
+ CONECT 3 6 30 31 34
78
+ CONECT 4 7 21 35
79
+ CONECT 5 8 36 37
80
+ CONECT 6 9 26 38
81
+ CONECT 7 10 39 40
82
+ CONECT 8 11 22 41
83
+ CONECT 9 12 23 42
84
+ CONECT 10 13 13 43
85
+ CONECT 11 14 25 44
86
+ CONECT 12 15 18 27
87
+ CONECT 13 16 28
88
+ CONECT 14 17 29 45
89
+ CONECT 15 30 46 47
90
+ CONECT 16 24 48 49
91
+ CONECT 17 31 50
92
+ CONECT 18 51 52 53
93
+ CONECT 19 23 54 55 56
94
+ CONECT 20 57 58 59
95
+ CONECT 21 60 61 62
96
+ CONECT 22 63 64 65
97
+ CONECT 23 66 67
98
+ CONECT 24 68 69 70
99
+ CONECT 26 71
100
+ CONECT 27 72
101
+ CONECT 29 73
102
+ END
6np3/6np3_ligand.mol2 ADDED
@@ -0,0 +1,168 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:20 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6np3_ligand
7
+ 75 77 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C11 108.5670 -18.1180 -7.5980 C.3 1 LLL 0.2034
14
+ 2 O11 109.4690 -18.0780 -6.4760 O.3 1 LLL -0.3348
15
+ 3 C21 107.2310 -18.6950 -7.1130 C.3 1 LLL 0.0279
16
+ 4 N21 107.4410 -19.7950 -6.1920 N.4 1 LLL 0.2243
17
+ 5 C31 106.4930 -19.2870 -8.2930 C.3 1 LLL -0.0025
18
+ 6 C41 107.2810 -20.5460 -8.7060 C.3 1 LLL -0.0162
19
+ 7 C51 108.7850 -20.3030 -8.5140 C.3 1 LLL 0.1015
20
+ 8 O51 109.0710 -18.9230 -8.6670 O.3 1 LLL -0.3378
21
+ 9 C61 109.5010 -21.1150 -9.5910 C.3 1 LLL -0.0084
22
+ 10 N61 110.7060 -20.4350 -10.0790 N.4 1 LLL 0.2204
23
+ 11 C12 112.5090 -15.2930 -5.6240 C.3 1 LLL 0.0104
24
+ 12 N12 113.7520 -14.5230 -5.5480 N.4 1 LLL 0.2228
25
+ 13 C22 112.7580 -16.7620 -5.2950 C.3 1 LLL 0.0381
26
+ 14 C32 111.4110 -17.4720 -5.2980 C.3 1 LLL 0.0104
27
+ 15 N32 111.6030 -18.8790 -4.9370 N.4 1 LLL 0.2228
28
+ 16 C42 110.7280 -17.4160 -6.6660 C.3 1 LLL 0.1326
29
+ 17 C52 110.5950 -15.9560 -7.1100 C.3 1 LLL 0.1181
30
+ 18 O52 110.1440 -15.9290 -8.4550 O.3 1 LLL -0.3862
31
+ 19 C62 111.9190 -15.1960 -7.0340 C.3 1 LLL 0.1325
32
+ 20 O62 111.6490 -13.8260 -7.3000 O.3 1 LLL -0.3371
33
+ 21 C13 112.4530 -13.2110 -8.3090 C.3 1 LLL 0.1911
34
+ 22 C23 112.5790 -11.7400 -7.9110 C.3 1 LLL 0.1509
35
+ 23 O23 113.1170 -11.6810 -6.5990 O.3 1 LLL -0.3812
36
+ 24 C33 111.1960 -11.0700 -7.8800 C.3 1 LLL 0.0397
37
+ 25 N33 111.3480 -9.6240 -7.6150 N.4 1 LLL 0.2310
38
+ 26 C43 110.5170 -11.2910 -9.2410 C.3 1 LLL 0.1311
39
+ 27 O43 111.2290 -10.5190 -10.2000 O.3 1 LLL -0.3809
40
+ 28 C53 110.5410 -12.7780 -9.6140 C.3 1 LLL 0.0846
41
+ 29 O53 111.8560 -13.3130 -9.6110 O.3 1 LLL -0.3455
42
+ 30 C83 109.0560 -10.8350 -9.1830 C.3 1 LLL -0.0285
43
+ 31 C93 110.5050 -9.2330 -6.4690 C.3 1 LLL -0.0444
44
+ 32 H1 108.4125 -17.0943 -7.9696 H 1 LLL 0.0969
45
+ 33 H2 106.6352 -17.9030 -6.6357 H 1 LLL 0.0900
46
+ 34 H3 106.5493 -20.1548 -5.8895 H 1 LLL 0.1999
47
+ 35 H4 107.9606 -19.4690 -5.3921 H 1 LLL 0.1999
48
+ 36 H5 107.9590 -20.5259 -6.6541 H 1 LLL 0.1999
49
+ 37 H6 106.4624 -18.5668 -9.1239 H 1 LLL 0.0322
50
+ 38 H7 105.4666 -19.5574 -8.0041 H 1 LLL 0.0322
51
+ 39 H8 107.0796 -20.7727 -9.7634 H 1 LLL 0.0294
52
+ 40 H9 106.9656 -21.3954 -8.0823 H 1 LLL 0.0294
53
+ 41 H10 109.1009 -20.6363 -7.5145 H 1 LLL 0.0651
54
+ 42 H11 108.8135 -21.2697 -10.4356 H 1 LLL 0.0839
55
+ 43 H12 109.7888 -22.0893 -9.1692 H 1 LLL 0.0839
56
+ 44 H13 111.1482 -21.0012 -10.7861 H 1 LLL 0.1995
57
+ 45 H14 111.3457 -20.2939 -9.3129 H 1 LLL 0.1995
58
+ 46 H15 110.4520 -19.5428 -10.4734 H 1 LLL 0.1995
59
+ 47 H16 111.7904 -14.8797 -4.9010 H 1 LLL 0.0878
60
+ 48 H17 114.1336 -14.5920 -4.6176 H 1 LLL 0.1998
61
+ 49 H18 113.5622 -13.5566 -5.7625 H 1 LLL 0.1998
62
+ 50 H19 114.4160 -14.8904 -6.2115 H 1 LLL 0.1998
63
+ 51 H20 113.2255 -16.8498 -4.3032 H 1 LLL 0.0377
64
+ 52 H21 113.4186 -17.2088 -6.0526 H 1 LLL 0.0377
65
+ 53 H22 110.7582 -16.9897 -4.5555 H 1 LLL 0.0878
66
+ 54 H23 110.7122 -19.3508 -4.9384 H 1 LLL 0.1998
67
+ 55 H24 112.0125 -18.9372 -4.0178 H 1 LLL 0.1998
68
+ 56 H25 112.2162 -19.3170 -5.6064 H 1 LLL 0.1998
69
+ 57 H26 111.3217 -17.9601 -7.4153 H 1 LLL 0.0681
70
+ 58 H27 109.8598 -15.4549 -6.4632 H 1 LLL 0.0649
71
+ 59 H28 110.7722 -16.3790 -9.0076 H 1 LLL 0.2100
72
+ 60 H29 112.6298 -15.6004 -7.7696 H 1 LLL 0.0681
73
+ 61 H30 113.4457 -13.6843 -8.3324 H 1 LLL 0.0939
74
+ 62 H31 113.2357 -11.2148 -8.6202 H 1 LLL 0.0703
75
+ 63 H32 113.2028 -10.7729 -6.3337 H 1 LLL 0.2103
76
+ 64 H33 110.5840 -11.5225 -7.0859 H 1 LLL 0.0907
77
+ 65 H34 111.0660 -9.1031 -8.4306 H 1 LLL 0.2015
78
+ 66 H35 112.3129 -9.4222 -7.4045 H 1 LLL 0.2015
79
+ 67 H36 110.8323 -10.6345 -11.0554 H 1 LLL 0.2105
80
+ 68 H37 110.1129 -12.8973 -10.6202 H 1 LLL 0.0591
81
+ 69 H38 109.9309 -13.3348 -8.8876 H 1 LLL 0.0591
82
+ 70 H39 108.5818 -10.9983 -10.1620 H 1 LLL 0.0260
83
+ 71 H40 109.0155 -9.7653 -8.9298 H 1 LLL 0.0260
84
+ 72 H41 108.5213 -11.4140 -8.4156 H 1 LLL 0.0260
85
+ 73 H42 110.6230 -8.1562 -6.2775 H 1 LLL 0.0777
86
+ 74 H43 110.8121 -9.7997 -5.5776 H 1 LLL 0.0777
87
+ 75 H44 109.4514 -9.4514 -6.6974 H 1 LLL 0.0777
88
+ @<TRIPOS>BOND
89
+ 1 2 1 1
90
+ 2 1 3 1
91
+ 3 1 8 1
92
+ 4 16 2 1
93
+ 5 3 4 1
94
+ 6 3 5 1
95
+ 7 5 6 1
96
+ 8 7 6 1
97
+ 9 8 7 1
98
+ 10 7 9 1
99
+ 11 9 10 1
100
+ 12 11 12 1
101
+ 13 13 11 1
102
+ 14 11 19 1
103
+ 15 14 13 1
104
+ 16 14 15 1
105
+ 17 14 16 1
106
+ 18 16 17 1
107
+ 19 17 18 1
108
+ 20 17 19 1
109
+ 21 19 20 1
110
+ 22 20 21 1
111
+ 23 21 22 1
112
+ 24 21 29 1
113
+ 25 22 23 1
114
+ 26 22 24 1
115
+ 27 24 25 1
116
+ 28 24 26 1
117
+ 29 25 31 1
118
+ 30 26 27 1
119
+ 31 26 28 1
120
+ 32 26 30 1
121
+ 33 28 29 1
122
+ 34 1 32 1
123
+ 35 3 33 1
124
+ 36 4 34 1
125
+ 37 4 35 1
126
+ 38 4 36 1
127
+ 39 5 37 1
128
+ 40 5 38 1
129
+ 41 6 39 1
130
+ 42 6 40 1
131
+ 43 7 41 1
132
+ 44 9 42 1
133
+ 45 9 43 1
134
+ 46 10 44 1
135
+ 47 10 45 1
136
+ 48 10 46 1
137
+ 49 11 47 1
138
+ 50 12 48 1
139
+ 51 12 49 1
140
+ 52 12 50 1
141
+ 53 13 51 1
142
+ 54 13 52 1
143
+ 55 14 53 1
144
+ 56 15 54 1
145
+ 57 15 55 1
146
+ 58 15 56 1
147
+ 59 16 57 1
148
+ 60 17 58 1
149
+ 61 18 59 1
150
+ 62 19 60 1
151
+ 63 21 61 1
152
+ 64 22 62 1
153
+ 65 23 63 1
154
+ 66 24 64 1
155
+ 67 25 65 1
156
+ 68 25 66 1
157
+ 69 27 67 1
158
+ 70 28 68 1
159
+ 71 28 69 1
160
+ 72 30 70 1
161
+ 73 30 71 1
162
+ 74 30 72 1
163
+ 75 31 73 1
164
+ 76 31 74 1
165
+ 77 31 75 1
166
+ @<TRIPOS>SUBSTRUCTURE
167
+ 1 LLL 1
168
+
6np3/6np3_ligand.sdf ADDED
@@ -0,0 +1,158 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6np3_ligand
2
+ -I-interpret-
3
+
4
+ 75 77 0 0 0 0 0 0 0 0999 V2000
5
+ 108.5670 -18.1180 -7.5980 C 0 0 0 0 0
6
+ 109.4690 -18.0780 -6.4760 O 0 0 0 0 0
7
+ 107.2310 -18.6950 -7.1130 C 0 0 0 0 0
8
+ 107.4410 -19.7950 -6.1920 N 0 3 0 0 0
9
+ 106.4930 -19.2870 -8.2930 C 0 0 0 0 0
10
+ 107.2810 -20.5460 -8.7060 C 0 0 0 0 0
11
+ 108.7850 -20.3030 -8.5140 C 0 0 0 0 0
12
+ 109.0710 -18.9230 -8.6670 O 0 0 0 0 0
13
+ 109.5010 -21.1150 -9.5910 C 0 0 0 0 0
14
+ 110.7060 -20.4350 -10.0790 N 0 3 0 0 0
15
+ 112.5090 -15.2930 -5.6240 C 0 0 0 0 0
16
+ 113.7520 -14.5230 -5.5480 N 0 3 0 0 0
17
+ 112.7580 -16.7620 -5.2950 C 0 0 0 0 0
18
+ 111.4110 -17.4720 -5.2980 C 0 0 0 0 0
19
+ 111.6030 -18.8790 -4.9370 N 0 3 0 0 0
20
+ 110.7280 -17.4160 -6.6660 C 0 0 0 0 0
21
+ 110.5950 -15.9560 -7.1100 C 0 0 0 0 0
22
+ 110.1440 -15.9290 -8.4550 O 0 0 0 0 0
23
+ 111.9190 -15.1960 -7.0340 C 0 0 0 0 0
24
+ 111.6490 -13.8260 -7.3000 O 0 0 0 0 0
25
+ 112.4530 -13.2110 -8.3090 C 0 0 0 0 0
26
+ 112.5790 -11.7400 -7.9110 C 0 0 0 0 0
27
+ 113.1170 -11.6810 -6.5990 O 0 0 0 0 0
28
+ 111.1960 -11.0700 -7.8800 C 0 0 0 0 0
29
+ 111.3480 -9.6240 -7.6150 N 0 3 0 0 0
30
+ 110.5170 -11.2910 -9.2410 C 0 0 0 0 0
31
+ 111.2290 -10.5190 -10.2000 O 0 0 0 0 0
32
+ 110.5410 -12.7780 -9.6140 C 0 0 0 0 0
33
+ 111.8560 -13.3130 -9.6110 O 0 0 0 0 0
34
+ 109.0560 -10.8350 -9.1830 C 0 0 0 0 0
35
+ 110.5050 -9.2330 -6.4690 C 0 0 0 0 0
36
+ 108.4472 -17.1058 -7.9842 H 0 0 0 0 0
37
+ 106.6800 -17.8871 -6.6316 H 0 0 0 0 0
38
+ 107.9386 -19.4569 -5.3683 H 0 0 0 0 0
39
+ 106.5386 -20.1792 -5.9117 H 0 0 0 0 0
40
+ 107.9930 -20.5200 -6.6504 H 0 0 0 0 0
41
+ 106.4317 -18.5745 -9.1156 H 0 0 0 0 0
42
+ 105.4652 -19.5360 -8.0288 H 0 0 0 0 0
43
+ 107.0823 -20.7682 -9.7544 H 0 0 0 0 0
44
+ 106.9692 -21.3864 -8.0859 H 0 0 0 0 0
45
+ 109.1126 -20.6037 -7.5188 H 0 0 0 0 0
46
+ 108.8185 -21.2453 -10.4308 H 0 0 0 0 0
47
+ 109.7993 -22.0695 -9.1574 H 0 0 0 0 0
48
+ 111.1526 -21.0088 -10.7943 H 0 0 0 0 0
49
+ 110.4477 -19.5324 -10.4777 H 0 0 0 0 0
50
+ 111.3525 -20.2927 -9.3030 H 0 0 0 0 0
51
+ 111.8112 -14.8773 -4.8971 H 0 0 0 0 0
52
+ 113.5598 -13.5465 -5.7715 H 0 0 0 0 0
53
+ 114.1338 -14.5883 -4.6044 H 0 0 0 0 0
54
+ 114.4252 -14.8997 -6.2153 H 0 0 0 0 0
55
+ 113.2344 -16.8566 -4.3192 H 0 0 0 0 0
56
+ 113.4237 -17.2085 -6.0336 H 0 0 0 0 0
57
+ 110.7745 -16.9606 -4.5760 H 0 0 0 0 0
58
+ 110.7011 -19.3554 -4.9388 H 0 0 0 0 0
59
+ 112.2237 -19.3211 -5.6150 H 0 0 0 0 0
60
+ 112.0174 -18.9366 -4.0068 H 0 0 0 0 0
61
+ 111.2874 -17.9078 -7.4618 H 0 0 0 0 0
62
+ 109.8900 -15.4711 -6.4348 H 0 0 0 0 0
63
+ 110.0570 -15.0177 -8.7439 H 0 0 0 0 0
64
+ 112.6226 -15.6189 -7.7511 H 0 0 0 0 0
65
+ 113.4207 -13.7086 -8.3733 H 0 0 0 0 0
66
+ 113.2155 -11.2287 -8.6332 H 0 0 0 0 0
67
+ 113.2037 -10.7633 -6.3309 H 0 0 0 0 0
68
+ 110.5850 -11.5044 -7.0887 H 0 0 0 0 0
69
+ 111.0594 -9.0983 -8.4401 H 0 0 0 0 0
70
+ 112.3243 -9.4220 -7.3993 H 0 0 0 0 0
71
+ 110.8281 -10.6357 -11.0645 H 0 0 0 0 0
72
+ 110.1364 -12.8807 -10.6209 H 0 0 0 0 0
73
+ 109.9530 -13.3217 -8.8746 H 0 0 0 0 0
74
+ 108.5274 -11.4094 -8.4222 H 0 0 0 0 0
75
+ 109.0173 -9.7750 -8.9320 H 0 0 0 0 0
76
+ 108.5873 -10.9973 -10.1536 H 0 0 0 0 0
77
+ 109.4613 -9.4500 -6.6966 H 0 0 0 0 0
78
+ 110.8103 -9.7952 -5.5865 H 0 0 0 0 0
79
+ 110.6228 -8.1659 -6.2803 H 0 0 0 0 0
80
+ 2 1 1 0 0 0
81
+ 1 3 1 0 0 0
82
+ 1 8 1 0 0 0
83
+ 16 2 1 0 0 0
84
+ 3 4 1 0 0 0
85
+ 3 5 1 0 0 0
86
+ 5 6 1 0 0 0
87
+ 7 6 1 0 0 0
88
+ 8 7 1 0 0 0
89
+ 7 9 1 0 0 0
90
+ 9 10 1 0 0 0
91
+ 11 12 1 0 0 0
92
+ 13 11 1 0 0 0
93
+ 11 19 1 0 0 0
94
+ 14 13 1 0 0 0
95
+ 14 15 1 0 0 0
96
+ 14 16 1 0 0 0
97
+ 16 17 1 0 0 0
98
+ 17 18 1 0 0 0
99
+ 17 19 1 0 0 0
100
+ 19 20 1 0 0 0
101
+ 20 21 1 0 0 0
102
+ 21 22 1 0 0 0
103
+ 21 29 1 0 0 0
104
+ 22 23 1 0 0 0
105
+ 22 24 1 0 0 0
106
+ 24 25 1 0 0 0
107
+ 24 26 1 0 0 0
108
+ 25 31 1 0 0 0
109
+ 26 27 1 0 0 0
110
+ 26 28 1 0 0 0
111
+ 26 30 1 0 0 0
112
+ 28 29 1 0 0 0
113
+ 1 32 1 0 0 0
114
+ 3 33 1 0 0 0
115
+ 4 34 1 0 0 0
116
+ 4 35 1 0 0 0
117
+ 4 36 1 0 0 0
118
+ 5 37 1 0 0 0
119
+ 5 38 1 0 0 0
120
+ 6 39 1 0 0 0
121
+ 6 40 1 0 0 0
122
+ 7 41 1 0 0 0
123
+ 9 42 1 0 0 0
124
+ 9 43 1 0 0 0
125
+ 10 44 1 0 0 0
126
+ 10 45 1 0 0 0
127
+ 10 46 1 0 0 0
128
+ 11 47 1 0 0 0
129
+ 12 48 1 0 0 0
130
+ 12 49 1 0 0 0
131
+ 12 50 1 0 0 0
132
+ 13 51 1 0 0 0
133
+ 13 52 1 0 0 0
134
+ 14 53 1 0 0 0
135
+ 15 54 1 0 0 0
136
+ 15 55 1 0 0 0
137
+ 15 56 1 0 0 0
138
+ 16 57 1 0 0 0
139
+ 17 58 1 0 0 0
140
+ 18 59 1 0 0 0
141
+ 19 60 1 0 0 0
142
+ 21 61 1 0 0 0
143
+ 22 62 1 0 0 0
144
+ 23 63 1 0 0 0
145
+ 24 64 1 0 0 0
146
+ 25 65 1 0 0 0
147
+ 25 66 1 0 0 0
148
+ 27 67 1 0 0 0
149
+ 28 68 1 0 0 0
150
+ 28 69 1 0 0 0
151
+ 30 70 1 0 0 0
152
+ 30 71 1 0 0 0
153
+ 30 72 1 0 0 0
154
+ 31 73 1 0 0 0
155
+ 31 74 1 0 0 0
156
+ 31 75 1 0 0 0
157
+ M END
158
+ $$$$
6np3/6np3_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6np3/6np3_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6np3/6np3_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6np3/6np3_rdkit_ligand.pdb ADDED
@@ -0,0 +1,106 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6np3_ligand
2
+ HETATM 1 C1 UNL 1 3.672 -0.730 0.360 1.00 0.00 C
3
+ HETATM 2 O1 UNL 1 2.527 -0.073 -0.067 1.00 0.00 O
4
+ HETATM 3 C2 UNL 1 4.258 0.053 1.485 1.00 0.00 C
5
+ HETATM 4 N1 UNL 1 3.665 1.397 1.576 1.00 0.00 N1+
6
+ HETATM 5 C3 UNL 1 5.745 0.134 1.508 1.00 0.00 C
7
+ HETATM 6 C4 UNL 1 6.422 0.077 0.180 1.00 0.00 C
8
+ HETATM 7 C5 UNL 1 5.340 0.249 -0.865 1.00 0.00 C
9
+ HETATM 8 O2 UNL 1 4.502 -0.854 -0.742 1.00 0.00 O
10
+ HETATM 9 C6 UNL 1 6.000 0.300 -2.217 1.00 0.00 C
11
+ HETATM 10 N2 UNL 1 6.851 1.498 -2.229 1.00 0.00 N1+
12
+ HETATM 11 C7 UNL 1 -0.981 -2.248 0.139 1.00 0.00 C
13
+ HETATM 12 N3 UNL 1 -0.537 -3.199 1.130 1.00 0.00 N1+
14
+ HETATM 13 C8 UNL 1 -0.086 -2.391 -1.063 1.00 0.00 C
15
+ HETATM 14 C9 UNL 1 0.734 -1.125 -1.286 1.00 0.00 C
16
+ HETATM 15 N4 UNL 1 1.737 -1.483 -2.281 1.00 0.00 N1+
17
+ HETATM 16 C10 UNL 1 1.368 -0.812 0.026 1.00 0.00 C
18
+ HETATM 17 C11 UNL 1 0.357 -0.255 0.967 1.00 0.00 C
19
+ HETATM 18 O3 UNL 1 0.706 -0.524 2.317 1.00 0.00 O
20
+ HETATM 19 C12 UNL 1 -0.979 -0.887 0.729 1.00 0.00 C
21
+ HETATM 20 O4 UNL 1 -1.806 -0.080 -0.070 1.00 0.00 O
22
+ HETATM 21 C13 UNL 1 -2.947 0.345 0.571 1.00 0.00 C
23
+ HETATM 22 C14 UNL 1 -4.213 -0.033 -0.167 1.00 0.00 C
24
+ HETATM 23 O5 UNL 1 -3.963 -0.518 -1.450 1.00 0.00 O
25
+ HETATM 24 C15 UNL 1 -5.142 1.160 -0.196 1.00 0.00 C
26
+ HETATM 25 N5 UNL 1 -6.473 0.826 -0.582 1.00 0.00 N1+
27
+ HETATM 26 C16 UNL 1 -5.181 1.728 1.208 1.00 0.00 C
28
+ HETATM 27 O6 UNL 1 -5.560 0.719 2.111 1.00 0.00 O
29
+ HETATM 28 C17 UNL 1 -3.803 2.249 1.559 1.00 0.00 C
30
+ HETATM 29 O7 UNL 1 -2.885 1.746 0.662 1.00 0.00 O
31
+ HETATM 30 C18 UNL 1 -6.235 2.824 1.271 1.00 0.00 C
32
+ HETATM 31 C19 UNL 1 -6.538 -0.175 -1.627 1.00 0.00 C
33
+ HETATM 32 H1 UNL 1 3.468 -1.764 0.713 1.00 0.00 H
34
+ HETATM 33 H2 UNL 1 3.966 -0.450 2.457 1.00 0.00 H
35
+ HETATM 34 H3 UNL 1 4.445 2.119 1.601 1.00 0.00 H
36
+ HETATM 35 H4 UNL 1 3.124 1.542 2.444 1.00 0.00 H
37
+ HETATM 36 H5 UNL 1 3.007 1.583 0.785 1.00 0.00 H
38
+ HETATM 37 H6 UNL 1 6.007 1.136 1.961 1.00 0.00 H
39
+ HETATM 38 H7 UNL 1 6.214 -0.603 2.201 1.00 0.00 H
40
+ HETATM 39 H8 UNL 1 6.891 -0.942 0.083 1.00 0.00 H
41
+ HETATM 40 H9 UNL 1 7.218 0.847 0.080 1.00 0.00 H
42
+ HETATM 41 H10 UNL 1 4.843 1.212 -0.709 1.00 0.00 H
43
+ HETATM 42 H11 UNL 1 6.678 -0.553 -2.389 1.00 0.00 H
44
+ HETATM 43 H12 UNL 1 5.269 0.383 -3.039 1.00 0.00 H
45
+ HETATM 44 H13 UNL 1 6.811 1.974 -3.156 1.00 0.00 H
46
+ HETATM 45 H14 UNL 1 7.835 1.272 -2.023 1.00 0.00 H
47
+ HETATM 46 H15 UNL 1 6.536 2.199 -1.520 1.00 0.00 H
48
+ HETATM 47 H16 UNL 1 -2.025 -2.550 -0.130 1.00 0.00 H
49
+ HETATM 48 H17 UNL 1 -0.010 -2.687 1.863 1.00 0.00 H
50
+ HETATM 49 H18 UNL 1 0.104 -3.885 0.689 1.00 0.00 H
51
+ HETATM 50 H19 UNL 1 -1.329 -3.760 1.525 1.00 0.00 H
52
+ HETATM 51 H20 UNL 1 0.593 -3.254 -1.011 1.00 0.00 H
53
+ HETATM 52 H21 UNL 1 -0.725 -2.511 -1.958 1.00 0.00 H
54
+ HETATM 53 H22 UNL 1 0.028 -0.365 -1.649 1.00 0.00 H
55
+ HETATM 54 H23 UNL 1 2.362 -2.190 -1.839 1.00 0.00 H
56
+ HETATM 55 H24 UNL 1 1.299 -1.844 -3.154 1.00 0.00 H
57
+ HETATM 56 H25 UNL 1 2.300 -0.644 -2.542 1.00 0.00 H
58
+ HETATM 57 H26 UNL 1 1.702 -1.806 0.454 1.00 0.00 H
59
+ HETATM 58 H27 UNL 1 0.278 0.875 0.876 1.00 0.00 H
60
+ HETATM 59 H28 UNL 1 -0.025 -0.165 2.882 1.00 0.00 H
61
+ HETATM 60 H29 UNL 1 -1.518 -0.955 1.719 1.00 0.00 H
62
+ HETATM 61 H30 UNL 1 -2.939 -0.070 1.599 1.00 0.00 H
63
+ HETATM 62 H31 UNL 1 -4.734 -0.839 0.393 1.00 0.00 H
64
+ HETATM 63 H32 UNL 1 -3.756 -1.467 -1.389 1.00 0.00 H
65
+ HETATM 64 H33 UNL 1 -4.712 1.966 -0.844 1.00 0.00 H
66
+ HETATM 65 H34 UNL 1 -7.093 0.523 0.185 1.00 0.00 H
67
+ HETATM 66 H35 UNL 1 -6.909 1.698 -0.990 1.00 0.00 H
68
+ HETATM 67 H36 UNL 1 -5.002 0.738 2.912 1.00 0.00 H
69
+ HETATM 68 H37 UNL 1 -3.845 3.357 1.390 1.00 0.00 H
70
+ HETATM 69 H38 UNL 1 -3.553 1.992 2.589 1.00 0.00 H
71
+ HETATM 70 H39 UNL 1 -6.387 3.232 0.254 1.00 0.00 H
72
+ HETATM 71 H40 UNL 1 -7.219 2.357 1.552 1.00 0.00 H
73
+ HETATM 72 H41 UNL 1 -5.936 3.623 1.958 1.00 0.00 H
74
+ HETATM 73 H42 UNL 1 -7.595 -0.206 -1.971 1.00 0.00 H
75
+ HETATM 74 H43 UNL 1 -5.944 0.147 -2.528 1.00 0.00 H
76
+ HETATM 75 H44 UNL 1 -6.277 -1.181 -1.286 1.00 0.00 H
77
+ CONECT 1 2 3 8 32
78
+ CONECT 2 16
79
+ CONECT 3 4 5 33
80
+ CONECT 4 34 35 36
81
+ CONECT 5 6 37 38
82
+ CONECT 6 7 39 40
83
+ CONECT 7 8 9 41
84
+ CONECT 9 10 42 43
85
+ CONECT 10 44 45 46
86
+ CONECT 11 12 13 19 47
87
+ CONECT 12 48 49 50
88
+ CONECT 13 14 51 52
89
+ CONECT 14 15 16 53
90
+ CONECT 15 54 55 56
91
+ CONECT 16 17 57
92
+ CONECT 17 18 19 58
93
+ CONECT 18 59
94
+ CONECT 19 20 60
95
+ CONECT 20 21
96
+ CONECT 21 22 29 61
97
+ CONECT 22 23 24 62
98
+ CONECT 23 63
99
+ CONECT 24 25 26 64
100
+ CONECT 25 31 65 66
101
+ CONECT 26 27 28 30
102
+ CONECT 27 67
103
+ CONECT 28 29 68 69
104
+ CONECT 30 70 71 72
105
+ CONECT 31 73 74 75
106
+ END
6np4/6np4_ligand.mol2 ADDED
@@ -0,0 +1,166 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:20 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6np4_ligand
7
+ 74 76 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C11 109.1930 -18.2270 -7.6010 C.3 1 TOY 0.2036
14
+ 2 O11 110.1270 -18.1920 -6.5680 O.3 1 TOY -0.3348
15
+ 3 C21 107.8950 -18.8550 -7.0470 C.3 1 TOY 0.0303
16
+ 4 N21 107.4670 -18.0790 -5.8470 N.4 1 TOY 0.2244
17
+ 5 C31 108.0720 -20.2630 -6.6800 C.3 1 TOY 0.0236
18
+ 6 C41 108.6180 -21.0460 -7.8070 C.3 1 TOY 0.0917
19
+ 7 O41 109.0240 -22.3460 -7.3560 O.3 1 TOY -0.3888
20
+ 8 C51 109.8670 -20.4080 -8.4020 C.3 1 TOY 0.1272
21
+ 9 O51 109.6350 -19.0030 -8.7530 O.3 1 TOY -0.3352
22
+ 10 C61 110.2620 -21.1430 -9.6450 C.3 1 TOY -0.0059
23
+ 11 N61 111.5050 -20.6060 -10.1730 N.4 1 TOY 0.2204
24
+ 12 C12 113.2100 -15.4160 -5.6270 C.3 1 TOY 0.0104
25
+ 13 N12 114.4780 -14.6970 -5.5020 N.4 1 TOY 0.2228
26
+ 14 C22 113.4090 -16.8880 -5.2470 C.3 1 TOY 0.0381
27
+ 15 C32 112.0700 -17.6430 -5.3580 C.3 1 TOY 0.0104
28
+ 16 N32 112.2720 -19.0560 -5.0700 N.4 1 TOY 0.2228
29
+ 17 C42 111.3890 -17.5460 -6.7410 C.3 1 TOY 0.1326
30
+ 18 C52 111.3200 -16.0820 -7.1920 C.3 1 TOY 0.1181
31
+ 19 O52 110.9370 -16.0170 -8.5430 O.3 1 TOY -0.3862
32
+ 20 C62 112.6650 -15.3460 -7.0530 C.3 1 TOY 0.1325
33
+ 21 O62 112.4750 -13.9930 -7.3910 O.3 1 TOY -0.3371
34
+ 22 C13 113.3460 -13.4350 -8.3090 C.3 1 TOY 0.1915
35
+ 23 C23 113.4560 -11.9580 -7.9670 C.3 1 TOY 0.1506
36
+ 24 O23 113.9100 -11.8740 -6.6260 O.3 1 TOY -0.3812
37
+ 25 C33 112.1470 -11.2580 -8.1240 C.3 1 TOY 0.0360
38
+ 26 N33 112.3140 -9.7920 -7.7680 N.4 1 TOY 0.2246
39
+ 27 C43 111.5950 -11.4560 -9.5110 C.3 1 TOY 0.1283
40
+ 28 O43 110.2950 -10.8800 -9.6140 O.3 1 TOY -0.3834
41
+ 29 C53 111.5220 -12.9540 -9.8340 C.3 1 TOY 0.1159
42
+ 30 O53 112.8550 -13.5280 -9.6820 O.3 1 TOY -0.3403
43
+ 31 C63 110.9870 -13.2420 -11.2070 C.3 1 TOY 0.0731
44
+ 32 O63 111.7130 -12.5510 -12.1810 O.3 1 TOY -0.3924
45
+ 33 H1 108.9931 -17.1966 -7.9301 H 1 TOY 0.0970
46
+ 34 H2 107.1141 -18.7903 -7.8190 H 1 TOY 0.0901
47
+ 35 H3 106.6198 -18.4776 -5.4737 H 1 TOY 0.1999
48
+ 36 H4 107.3001 -17.1200 -6.1089 H 1 TOY 0.1999
49
+ 37 H5 108.1918 -18.1150 -5.1475 H 1 TOY 0.1999
50
+ 38 H6 107.0976 -20.6832 -6.3904 H 1 TOY 0.0347
51
+ 39 H7 108.7664 -20.3272 -5.8293 H 1 TOY 0.0347
52
+ 40 H8 107.8436 -21.1390 -8.5827 H 1 TOY 0.0623
53
+ 41 H9 109.3730 -22.8395 -8.0889 H 1 TOY 0.2099
54
+ 42 H10 110.6822 -20.4663 -7.6657 H 1 TOY 0.0677
55
+ 43 H11 109.4693 -21.0328 -10.3996 H 1 TOY 0.0840
56
+ 44 H12 110.3980 -22.2087 -9.4091 H 1 TOY 0.0840
57
+ 45 H13 111.7599 -21.1086 -11.0087 H 1 TOY 0.1995
58
+ 46 H14 112.2341 -20.7073 -9.4844 H 1 TOY 0.1995
59
+ 47 H15 111.3830 -19.6297 -10.3921 H 1 TOY 0.1995
60
+ 48 H16 112.4780 -14.9611 -4.9434 H 1 TOY 0.0878
61
+ 49 H17 114.8092 -14.7625 -4.5522 H 1 TOY 0.1998
62
+ 50 H18 114.3402 -13.7282 -5.7436 H 1 TOY 0.1998
63
+ 51 H19 115.1583 -15.1049 -6.1239 H 1 TOY 0.1998
64
+ 52 H20 113.7789 -16.9512 -4.2130 H 1 TOY 0.0377
65
+ 53 H21 114.1428 -17.3446 -5.9275 H 1 TOY 0.0377
66
+ 54 H22 111.3852 -17.2182 -4.6094 H 1 TOY 0.0878
67
+ 55 H23 111.3927 -19.5431 -5.1444 H 1 TOY 0.1998
68
+ 56 H24 112.6355 -19.1599 -4.1356 H 1 TOY 0.1998
69
+ 57 H25 112.9275 -19.4432 -5.7306 H 1 TOY 0.1998
70
+ 58 H26 111.9744 -18.1019 -7.4882 H 1 TOY 0.0681
71
+ 59 H27 110.5698 -15.5657 -6.5751 H 1 TOY 0.0649
72
+ 60 H28 110.8961 -15.1080 -8.8160 H 1 TOY 0.2100
73
+ 61 H29 113.3948 -15.8008 -7.7390 H 1 TOY 0.0681
74
+ 62 H30 114.3271 -13.9268 -8.2348 H 1 TOY 0.0939
75
+ 63 H31 114.1904 -11.4834 -8.6343 H 1 TOY 0.0702
76
+ 64 H32 113.9908 -10.9608 -6.3768 H 1 TOY 0.2103
77
+ 65 H33 111.4321 -11.6999 -7.4143 H 1 TOY 0.0904
78
+ 66 H34 111.4307 -9.3179 -7.8736 H 1 TOY 0.1999
79
+ 67 H35 112.9956 -9.3729 -8.3810 H 1 TOY 0.1999
80
+ 68 H36 112.6264 -9.7116 -6.8130 H 1 TOY 0.1999
81
+ 69 H37 112.2623 -10.9645 -10.2342 H 1 TOY 0.0678
82
+ 70 H38 109.9599 -11.0124 -10.4930 H 1 TOY 0.2102
83
+ 71 H39 110.8483 -13.4280 -9.1051 H 1 TOY 0.0648
84
+ 72 H40 109.9331 -12.9308 -11.2553 H 1 TOY 0.0584
85
+ 73 H41 111.0598 -14.3220 -11.4025 H 1 TOY 0.0584
86
+ 74 H42 111.6502 -11.6172 -12.0181 H 1 TOY 0.2095
87
+ @<TRIPOS>BOND
88
+ 1 2 1 1
89
+ 2 1 3 1
90
+ 3 1 9 1
91
+ 4 17 2 1
92
+ 5 3 4 1
93
+ 6 3 5 1
94
+ 7 5 6 1
95
+ 8 6 7 1
96
+ 9 8 6 1
97
+ 10 9 8 1
98
+ 11 8 10 1
99
+ 12 10 11 1
100
+ 13 12 13 1
101
+ 14 14 12 1
102
+ 15 12 20 1
103
+ 16 15 14 1
104
+ 17 15 16 1
105
+ 18 15 17 1
106
+ 19 17 18 1
107
+ 20 18 19 1
108
+ 21 18 20 1
109
+ 22 20 21 1
110
+ 23 21 22 1
111
+ 24 22 23 1
112
+ 25 22 30 1
113
+ 26 23 24 1
114
+ 27 23 25 1
115
+ 28 25 26 1
116
+ 29 25 27 1
117
+ 30 27 28 1
118
+ 31 27 29 1
119
+ 32 29 30 1
120
+ 33 29 31 1
121
+ 34 31 32 1
122
+ 35 1 33 1
123
+ 36 3 34 1
124
+ 37 4 35 1
125
+ 38 4 36 1
126
+ 39 4 37 1
127
+ 40 5 38 1
128
+ 41 5 39 1
129
+ 42 6 40 1
130
+ 43 7 41 1
131
+ 44 8 42 1
132
+ 45 10 43 1
133
+ 46 10 44 1
134
+ 47 11 45 1
135
+ 48 11 46 1
136
+ 49 11 47 1
137
+ 50 12 48 1
138
+ 51 13 49 1
139
+ 52 13 50 1
140
+ 53 13 51 1
141
+ 54 14 52 1
142
+ 55 14 53 1
143
+ 56 15 54 1
144
+ 57 16 55 1
145
+ 58 16 56 1
146
+ 59 16 57 1
147
+ 60 17 58 1
148
+ 61 18 59 1
149
+ 62 19 60 1
150
+ 63 20 61 1
151
+ 64 22 62 1
152
+ 65 23 63 1
153
+ 66 24 64 1
154
+ 67 25 65 1
155
+ 68 26 66 1
156
+ 69 26 67 1
157
+ 70 26 68 1
158
+ 71 27 69 1
159
+ 72 28 70 1
160
+ 73 29 71 1
161
+ 74 31 72 1
162
+ 75 31 73 1
163
+ 76 32 74 1
164
+ @<TRIPOS>SUBSTRUCTURE
165
+ 1 TOY 1
166
+
6np4/6np4_ligand.sdf ADDED
@@ -0,0 +1,156 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6np4_ligand
2
+ -I-interpret-
3
+
4
+ 74 76 0 0 0 0 0 0 0 0999 V2000
5
+ 109.1930 -18.2270 -7.6010 C 0 0 0 0 0
6
+ 110.1270 -18.1920 -6.5680 O 0 0 0 0 0
7
+ 107.8950 -18.8550 -7.0470 C 0 0 0 0 0
8
+ 107.4670 -18.0790 -5.8470 N 0 3 0 0 0
9
+ 108.0720 -20.2630 -6.6800 C 0 0 0 0 0
10
+ 108.6180 -21.0460 -7.8070 C 0 0 0 0 0
11
+ 109.0240 -22.3460 -7.3560 O 0 0 0 0 0
12
+ 109.8670 -20.4080 -8.4020 C 0 0 0 0 0
13
+ 109.6350 -19.0030 -8.7530 O 0 0 0 0 0
14
+ 110.2620 -21.1430 -9.6450 C 0 0 0 0 0
15
+ 111.5050 -20.6060 -10.1730 N 0 3 0 0 0
16
+ 113.2100 -15.4160 -5.6270 C 0 0 0 0 0
17
+ 114.4780 -14.6970 -5.5020 N 0 3 0 0 0
18
+ 113.4090 -16.8880 -5.2470 C 0 0 0 0 0
19
+ 112.0700 -17.6430 -5.3580 C 0 0 0 0 0
20
+ 112.2720 -19.0560 -5.0700 N 0 3 0 0 0
21
+ 111.3890 -17.5460 -6.7410 C 0 0 0 0 0
22
+ 111.3200 -16.0820 -7.1920 C 0 0 0 0 0
23
+ 110.9370 -16.0170 -8.5430 O 0 0 0 0 0
24
+ 112.6650 -15.3460 -7.0530 C 0 0 0 0 0
25
+ 112.4750 -13.9930 -7.3910 O 0 0 0 0 0
26
+ 113.3460 -13.4350 -8.3090 C 0 0 0 0 0
27
+ 113.4560 -11.9580 -7.9670 C 0 0 0 0 0
28
+ 113.9100 -11.8740 -6.6260 O 0 0 0 0 0
29
+ 112.1470 -11.2580 -8.1240 C 0 0 0 0 0
30
+ 112.3140 -9.7920 -7.7680 N 0 3 0 0 0
31
+ 111.5950 -11.4560 -9.5110 C 0 0 0 0 0
32
+ 110.2950 -10.8800 -9.6140 O 0 0 0 0 0
33
+ 111.5220 -12.9540 -9.8340 C 0 0 0 0 0
34
+ 112.8550 -13.5280 -9.6820 O 0 0 0 0 0
35
+ 110.9870 -13.2420 -11.2070 C 0 0 0 0 0
36
+ 111.7130 -12.5510 -12.1810 O 0 0 0 0 0
37
+ 109.0437 -17.2044 -7.9477 H 0 0 0 0 0
38
+ 107.1372 -18.8170 -7.8295 H 0 0 0 0 0
39
+ 107.3440 -17.0994 -6.1032 H 0 0 0 0 0
40
+ 106.5848 -18.4538 -5.4981 H 0 0 0 0 0
41
+ 108.1805 -18.1551 -5.1221 H 0 0 0 0 0
42
+ 107.1004 -20.6759 -6.4087 H 0 0 0 0 0
43
+ 108.7723 -20.3192 -5.8466 H 0 0 0 0 0
44
+ 107.8233 -21.0924 -8.5516 H 0 0 0 0 0
45
+ 108.2713 -22.7985 -6.9684 H 0 0 0 0 0
46
+ 110.6560 -20.4613 -7.6518 H 0 0 0 0 0
47
+ 109.4773 -21.0266 -10.3926 H 0 0 0 0 0
48
+ 110.4020 -22.1973 -9.4064 H 0 0 0 0 0
49
+ 111.7620 -21.1153 -11.0186 H 0 0 0 0 0
50
+ 111.3804 -19.6181 -10.3943 H 0 0 0 0 0
51
+ 112.2420 -20.7090 -9.4754 H 0 0 0 0 0
52
+ 112.4937 -14.9427 -4.9555 H 0 0 0 0 0
53
+ 114.3393 -13.7189 -5.7560 H 0 0 0 0 0
54
+ 114.8073 -14.7559 -4.5384 H 0 0 0 0 0
55
+ 115.1683 -15.1167 -6.1248 H 0 0 0 0 0
56
+ 113.7725 -16.9489 -4.2212 H 0 0 0 0 0
57
+ 114.1340 -17.3396 -5.9241 H 0 0 0 0 0
58
+ 111.4141 -17.1595 -4.6340 H 0 0 0 0 0
59
+ 111.3816 -19.5478 -5.1456 H 0 0 0 0 0
60
+ 112.9355 -19.4467 -5.7390 H 0 0 0 0 0
61
+ 112.6399 -19.1598 -4.1243 H 0 0 0 0 0
62
+ 111.9336 -18.0369 -7.5476 H 0 0 0 0 0
63
+ 110.5917 -15.5969 -6.5421 H 0 0 0 0 0
64
+ 110.8957 -15.0984 -8.8189 H 0 0 0 0 0
65
+ 113.3830 -15.8277 -7.7167 H 0 0 0 0 0
66
+ 114.2939 -13.9703 -8.2550 H 0 0 0 0 0
67
+ 114.1519 -11.4675 -8.6476 H 0 0 0 0 0
68
+ 113.9916 -10.9512 -6.3742 H 0 0 0 0 0
69
+ 111.4163 -11.6884 -7.4393 H 0 0 0 0 0
70
+ 111.4197 -9.3133 -7.8752 H 0 0 0 0 0
71
+ 112.6302 -9.7119 -6.8016 H 0 0 0 0 0
72
+ 113.0039 -9.3690 -8.3889 H 0 0 0 0 0
73
+ 112.2569 -10.9638 -10.2235 H 0 0 0 0 0
74
+ 109.9564 -11.0138 -10.5023 H 0 0 0 0 0
75
+ 110.8187 -13.4090 -9.1365 H 0 0 0 0 0
76
+ 109.9465 -12.9205 -11.2520 H 0 0 0 0 0
77
+ 111.0729 -14.3115 -11.3991 H 0 0 0 0 0
78
+ 111.3532 -12.7506 -13.0484 H 0 0 0 0 0
79
+ 2 1 1 0 0 0
80
+ 1 3 1 0 0 0
81
+ 1 9 1 0 0 0
82
+ 17 2 1 0 0 0
83
+ 3 4 1 0 0 0
84
+ 3 5 1 0 0 0
85
+ 5 6 1 0 0 0
86
+ 6 7 1 0 0 0
87
+ 8 6 1 0 0 0
88
+ 9 8 1 0 0 0
89
+ 8 10 1 0 0 0
90
+ 10 11 1 0 0 0
91
+ 12 13 1 0 0 0
92
+ 14 12 1 0 0 0
93
+ 12 20 1 0 0 0
94
+ 15 14 1 0 0 0
95
+ 15 16 1 0 0 0
96
+ 15 17 1 0 0 0
97
+ 17 18 1 0 0 0
98
+ 18 19 1 0 0 0
99
+ 18 20 1 0 0 0
100
+ 20 21 1 0 0 0
101
+ 21 22 1 0 0 0
102
+ 22 23 1 0 0 0
103
+ 22 30 1 0 0 0
104
+ 23 24 1 0 0 0
105
+ 23 25 1 0 0 0
106
+ 25 26 1 0 0 0
107
+ 25 27 1 0 0 0
108
+ 27 28 1 0 0 0
109
+ 27 29 1 0 0 0
110
+ 29 30 1 0 0 0
111
+ 29 31 1 0 0 0
112
+ 31 32 1 0 0 0
113
+ 1 33 1 0 0 0
114
+ 3 34 1 0 0 0
115
+ 4 35 1 0 0 0
116
+ 4 36 1 0 0 0
117
+ 4 37 1 0 0 0
118
+ 5 38 1 0 0 0
119
+ 5 39 1 0 0 0
120
+ 6 40 1 0 0 0
121
+ 7 41 1 0 0 0
122
+ 8 42 1 0 0 0
123
+ 10 43 1 0 0 0
124
+ 10 44 1 0 0 0
125
+ 11 45 1 0 0 0
126
+ 11 46 1 0 0 0
127
+ 11 47 1 0 0 0
128
+ 12 48 1 0 0 0
129
+ 13 49 1 0 0 0
130
+ 13 50 1 0 0 0
131
+ 13 51 1 0 0 0
132
+ 14 52 1 0 0 0
133
+ 14 53 1 0 0 0
134
+ 15 54 1 0 0 0
135
+ 16 55 1 0 0 0
136
+ 16 56 1 0 0 0
137
+ 16 57 1 0 0 0
138
+ 17 58 1 0 0 0
139
+ 18 59 1 0 0 0
140
+ 19 60 1 0 0 0
141
+ 20 61 1 0 0 0
142
+ 22 62 1 0 0 0
143
+ 23 63 1 0 0 0
144
+ 24 64 1 0 0 0
145
+ 25 65 1 0 0 0
146
+ 26 66 1 0 0 0
147
+ 26 67 1 0 0 0
148
+ 26 68 1 0 0 0
149
+ 27 69 1 0 0 0
150
+ 28 70 1 0 0 0
151
+ 29 71 1 0 0 0
152
+ 31 72 1 0 0 0
153
+ 31 73 1 0 0 0
154
+ 32 74 1 0 0 0
155
+ M END
156
+ $$$$
6np4/6np4_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6np4/6np4_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6np4/6np4_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6np4/6np4_rdkit_ligand.pdb ADDED
@@ -0,0 +1,106 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6np4_ligand
2
+ HETATM 1 C1 UNL 1 3.098 -0.215 0.948 1.00 0.00 C
3
+ HETATM 2 O1 UNL 1 1.847 0.328 0.814 1.00 0.00 O
4
+ HETATM 3 C2 UNL 1 3.227 -1.180 2.103 1.00 0.00 C
5
+ HETATM 4 N1 UNL 1 2.954 -0.433 3.315 1.00 0.00 N1+
6
+ HETATM 5 C3 UNL 1 4.702 -1.576 2.155 1.00 0.00 C
7
+ HETATM 6 C4 UNL 1 5.488 -0.951 1.052 1.00 0.00 C
8
+ HETATM 7 O2 UNL 1 6.854 -1.125 1.370 1.00 0.00 O
9
+ HETATM 8 C5 UNL 1 5.263 0.511 0.873 1.00 0.00 C
10
+ HETATM 9 O3 UNL 1 3.977 0.833 1.236 1.00 0.00 O
11
+ HETATM 10 C6 UNL 1 5.433 0.927 -0.595 1.00 0.00 C
12
+ HETATM 11 N2 UNL 1 6.780 0.611 -1.038 1.00 0.00 N1+
13
+ HETATM 12 C7 UNL 1 -0.937 0.564 -2.296 1.00 0.00 C
14
+ HETATM 13 N3 UNL 1 -1.255 -0.243 -3.487 1.00 0.00 N1+
15
+ HETATM 14 C8 UNL 1 0.450 1.072 -2.486 1.00 0.00 C
16
+ HETATM 15 C9 UNL 1 0.931 1.486 -1.086 1.00 0.00 C
17
+ HETATM 16 N4 UNL 1 2.070 2.327 -1.275 1.00 0.00 N1+
18
+ HETATM 17 C10 UNL 1 1.239 0.182 -0.396 1.00 0.00 C
19
+ HETATM 18 C11 UNL 1 -0.020 -0.588 -0.234 1.00 0.00 C
20
+ HETATM 19 O4 UNL 1 0.282 -1.947 -0.430 1.00 0.00 O
21
+ HETATM 20 C12 UNL 1 -1.183 -0.184 -1.045 1.00 0.00 C
22
+ HETATM 21 O5 UNL 1 -2.092 0.549 -0.273 1.00 0.00 O
23
+ HETATM 22 C13 UNL 1 -3.309 -0.058 -0.104 1.00 0.00 C
24
+ HETATM 23 C14 UNL 1 -4.382 0.796 -0.692 1.00 0.00 C
25
+ HETATM 24 O6 UNL 1 -3.922 2.087 -1.030 1.00 0.00 O
26
+ HETATM 25 C15 UNL 1 -5.556 1.002 0.232 1.00 0.00 C
27
+ HETATM 26 N5 UNL 1 -6.721 1.308 -0.579 1.00 0.00 N1+
28
+ HETATM 27 C16 UNL 1 -5.879 -0.215 1.052 1.00 0.00 C
29
+ HETATM 28 O7 UNL 1 -6.719 0.205 2.096 1.00 0.00 O
30
+ HETATM 29 C17 UNL 1 -4.661 -0.922 1.563 1.00 0.00 C
31
+ HETATM 30 O8 UNL 1 -3.483 -0.289 1.259 1.00 0.00 O
32
+ HETATM 31 C18 UNL 1 -4.679 -2.374 1.113 1.00 0.00 C
33
+ HETATM 32 O9 UNL 1 -5.910 -2.940 1.461 1.00 0.00 O
34
+ HETATM 33 H1 UNL 1 3.472 -0.715 0.046 1.00 0.00 H
35
+ HETATM 34 H2 UNL 1 2.647 -2.092 1.996 1.00 0.00 H
36
+ HETATM 35 H3 UNL 1 3.649 -0.635 4.071 1.00 0.00 H
37
+ HETATM 36 H4 UNL 1 2.023 -0.701 3.703 1.00 0.00 H
38
+ HETATM 37 H5 UNL 1 3.011 0.597 3.151 1.00 0.00 H
39
+ HETATM 38 H6 UNL 1 4.820 -2.689 2.051 1.00 0.00 H
40
+ HETATM 39 H7 UNL 1 5.167 -1.313 3.122 1.00 0.00 H
41
+ HETATM 40 H8 UNL 1 5.355 -1.512 0.082 1.00 0.00 H
42
+ HETATM 41 H9 UNL 1 7.147 -2.047 1.183 1.00 0.00 H
43
+ HETATM 42 H10 UNL 1 5.962 1.143 1.470 1.00 0.00 H
44
+ HETATM 43 H11 UNL 1 4.672 0.426 -1.227 1.00 0.00 H
45
+ HETATM 44 H12 UNL 1 5.295 2.015 -0.715 1.00 0.00 H
46
+ HETATM 45 H13 UNL 1 7.456 0.636 -0.239 1.00 0.00 H
47
+ HETATM 46 H14 UNL 1 7.140 1.289 -1.748 1.00 0.00 H
48
+ HETATM 47 H15 UNL 1 6.748 -0.323 -1.514 1.00 0.00 H
49
+ HETATM 48 H16 UNL 1 -1.623 1.457 -2.398 1.00 0.00 H
50
+ HETATM 49 H17 UNL 1 -0.795 0.208 -4.316 1.00 0.00 H
51
+ HETATM 50 H18 UNL 1 -2.298 -0.198 -3.683 1.00 0.00 H
52
+ HETATM 51 H19 UNL 1 -0.916 -1.209 -3.403 1.00 0.00 H
53
+ HETATM 52 H20 UNL 1 1.108 0.271 -2.877 1.00 0.00 H
54
+ HETATM 53 H21 UNL 1 0.433 1.969 -3.134 1.00 0.00 H
55
+ HETATM 54 H22 UNL 1 0.154 2.029 -0.552 1.00 0.00 H
56
+ HETATM 55 H23 UNL 1 1.752 3.133 -1.883 1.00 0.00 H
57
+ HETATM 56 H24 UNL 1 2.846 1.882 -1.785 1.00 0.00 H
58
+ HETATM 57 H25 UNL 1 2.376 2.796 -0.374 1.00 0.00 H
59
+ HETATM 58 H26 UNL 1 1.896 -0.387 -1.119 1.00 0.00 H
60
+ HETATM 59 H27 UNL 1 -0.328 -0.537 0.852 1.00 0.00 H
61
+ HETATM 60 H28 UNL 1 -0.129 -2.529 0.229 1.00 0.00 H
62
+ HETATM 61 H29 UNL 1 -1.745 -1.126 -1.326 1.00 0.00 H
63
+ HETATM 62 H30 UNL 1 -3.277 -1.039 -0.657 1.00 0.00 H
64
+ HETATM 63 H31 UNL 1 -4.788 0.370 -1.650 1.00 0.00 H
65
+ HETATM 64 H32 UNL 1 -3.971 2.698 -0.238 1.00 0.00 H
66
+ HETATM 65 H33 UNL 1 -5.339 1.897 0.870 1.00 0.00 H
67
+ HETATM 66 H34 UNL 1 -6.650 2.229 -1.048 1.00 0.00 H
68
+ HETATM 67 H35 UNL 1 -7.539 1.312 0.082 1.00 0.00 H
69
+ HETATM 68 H36 UNL 1 -6.901 0.517 -1.246 1.00 0.00 H
70
+ HETATM 69 H37 UNL 1 -6.479 -0.908 0.437 1.00 0.00 H
71
+ HETATM 70 H38 UNL 1 -6.637 1.185 2.253 1.00 0.00 H
72
+ HETATM 71 H39 UNL 1 -4.738 -0.953 2.676 1.00 0.00 H
73
+ HETATM 72 H40 UNL 1 -4.531 -2.490 0.029 1.00 0.00 H
74
+ HETATM 73 H41 UNL 1 -3.893 -2.969 1.619 1.00 0.00 H
75
+ HETATM 74 H42 UNL 1 -6.438 -3.233 0.700 1.00 0.00 H
76
+ CONECT 1 2 3 9 33
77
+ CONECT 2 17
78
+ CONECT 3 4 5 34
79
+ CONECT 4 35 36 37
80
+ CONECT 5 6 38 39
81
+ CONECT 6 7 8 40
82
+ CONECT 7 41
83
+ CONECT 8 9 10 42
84
+ CONECT 10 11 43 44
85
+ CONECT 11 45 46 47
86
+ CONECT 12 13 14 20 48
87
+ CONECT 13 49 50 51
88
+ CONECT 14 15 52 53
89
+ CONECT 15 16 17 54
90
+ CONECT 16 55 56 57
91
+ CONECT 17 18 58
92
+ CONECT 18 19 20 59
93
+ CONECT 19 60
94
+ CONECT 20 21 61
95
+ CONECT 21 22
96
+ CONECT 22 23 30 62
97
+ CONECT 23 24 25 63
98
+ CONECT 24 64
99
+ CONECT 25 26 27 65
100
+ CONECT 26 66 67 68
101
+ CONECT 27 28 29 69
102
+ CONECT 28 70
103
+ CONECT 29 30 31 71
104
+ CONECT 31 32 72 73
105
+ CONECT 32 74
106
+ END
6np5/6np5_ligand.mol2 ADDED
@@ -0,0 +1,168 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:21 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6np5_ligand
7
+ 75 77 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C1 107.9070 -18.4270 -7.8090 C.3 1 MOL 0.2061
14
+ 2 C2 106.5780 -18.9940 -7.3360 C.3 1 MOL 0.0568
15
+ 3 C3 106.7230 -20.3650 -6.7940 C.3 1 MOL 0.1305
16
+ 4 C4 107.3160 -21.2890 -7.8210 C.3 1 MOL 0.1176
17
+ 5 C5 108.5940 -20.6810 -8.4230 C.3 1 MOL 0.1296
18
+ 6 C6 109.0600 -21.4520 -9.6270 C.3 1 MOL -0.0058
19
+ 7 C7 111.9180 -15.7780 -5.8000 C.3 1 MOL 0.0104
20
+ 8 C8 111.3820 -15.6340 -7.2250 C.3 1 MOL 0.1325
21
+ 9 C9 110.0210 -16.3280 -7.3600 C.3 1 MOL 0.1181
22
+ 10 C10 110.0680 -17.8050 -6.9180 C.3 1 MOL 0.1326
23
+ 11 C11 110.7490 -17.9770 -5.5550 C.3 1 MOL 0.0104
24
+ 12 C12 112.0960 -17.2600 -5.4700 C.3 1 MOL 0.0381
25
+ 13 C13 112.1070 -13.6740 -8.3860 C.3 1 MOL 0.1915
26
+ 14 C14 112.2150 -12.2040 -7.9970 C.3 1 MOL 0.1506
27
+ 15 C15 110.8940 -11.5080 -8.1560 C.3 1 MOL 0.0360
28
+ 16 C16 110.4300 -11.6660 -9.5640 C.3 1 MOL 0.1283
29
+ 17 C17 110.3230 -13.1410 -9.9420 C.3 1 MOL 0.1159
30
+ 18 C18 109.8460 -13.3870 -11.3290 C.3 1 MOL 0.0731
31
+ 19 N1 110.2510 -20.8140 -10.1710 N.4 1 MOL 0.2204
32
+ 20 N2 110.9130 -19.4150 -5.3020 N.4 1 MOL 0.2228
33
+ 21 N3 113.1940 -15.0790 -5.6630 N.4 1 MOL 0.2228
34
+ 22 N4 111.0080 -10.0470 -7.8080 N.4 1 MOL 0.2246
35
+ 23 O5 108.3650 -19.3190 -8.8860 O.3 1 MOL -0.3351
36
+ 24 O7 105.3980 -20.8340 -6.3730 O.3 1 MOL -0.3834
37
+ 25 O8 107.6680 -22.5720 -7.2850 O.3 1 MOL -0.3862
38
+ 26 O9 108.7960 -18.4200 -6.7470 O.3 1 MOL -0.3347
39
+ 27 O10 109.6200 -16.2610 -8.7160 O.3 1 MOL -0.3862
40
+ 28 O11 111.1950 -14.2650 -7.5130 O.3 1 MOL -0.3371
41
+ 29 O12 111.6470 -13.7870 -9.7620 O.3 1 MOL -0.3403
42
+ 30 O13 112.6200 -12.1780 -6.6470 O.3 1 MOL -0.3812
43
+ 31 O14 109.1270 -11.0850 -9.7470 O.3 1 MOL -0.3834
44
+ 32 O15 110.6610 -12.7580 -12.2450 O.3 1 MOL -0.3924
45
+ 33 N6 106.0380 -18.0630 -6.2890 N.4 1 MOL 0.2263
46
+ 34 H1 107.7798 -17.4034 -8.1911 H 1 MOL 0.0970
47
+ 35 H2 105.8802 -19.0288 -8.1856 H 1 MOL 0.0927
48
+ 36 H3 107.3902 -20.3379 -5.9199 H 1 MOL 0.0679
49
+ 37 H4 106.5731 -21.4323 -8.6194 H 1 MOL 0.0649
50
+ 38 H5 109.3804 -20.6845 -7.6538 H 1 MOL 0.0678
51
+ 39 H6 108.2664 -21.4604 -10.3886 H 1 MOL 0.0840
52
+ 40 H7 109.2974 -22.4852 -9.3334 H 1 MOL 0.0840
53
+ 41 H8 111.1937 -15.3379 -5.0988 H 1 MOL 0.0878
54
+ 42 H9 112.0980 -16.0753 -7.9339 H 1 MOL 0.0681
55
+ 43 H10 109.2884 -15.7969 -6.7345 H 1 MOL 0.0649
56
+ 44 H11 110.6320 -18.3589 -7.6829 H 1 MOL 0.0681
57
+ 45 H12 110.0906 -17.5532 -4.7824 H 1 MOL 0.0878
58
+ 46 H13 112.4994 -17.3611 -4.4516 H 1 MOL 0.0377
59
+ 47 H14 112.7958 -17.7122 -6.1882 H 1 MOL 0.0377
60
+ 48 H15 113.0878 -14.1625 -8.2886 H 1 MOL 0.0939
61
+ 49 H16 112.9655 -11.7034 -8.6264 H 1 MOL 0.0702
62
+ 50 H17 110.1614 -11.9748 -7.4812 H 1 MOL 0.0904
63
+ 51 H18 111.1498 -11.1682 -10.2304 H 1 MOL 0.0678
64
+ 52 H19 109.6047 -13.6105 -9.2538 H 1 MOL 0.0648
65
+ 53 H20 108.8215 -13.0000 -11.4321 H 1 MOL 0.0584
66
+ 54 H21 109.8506 -14.4693 -11.5255 H 1 MOL 0.0584
67
+ 55 H22 110.5678 -21.3271 -10.9787 H 1 MOL 0.1995
68
+ 56 H23 110.9771 -20.8063 -9.4719 H 1 MOL 0.1995
69
+ 57 H24 110.0324 -19.8672 -10.4389 H 1 MOL 0.1995
70
+ 58 H25 110.0161 -19.8711 -5.3620 H 1 MOL 0.1998
71
+ 59 H26 111.2988 -19.5523 -4.3809 H 1 MOL 0.1998
72
+ 60 H27 111.5365 -19.8082 -5.9895 H 1 MOL 0.1998
73
+ 61 H28 113.0678 -14.1033 -5.8822 H 1 MOL 0.1998
74
+ 62 H29 113.8672 -15.4813 -6.2963 H 1 MOL 0.1998
75
+ 63 H30 113.5271 -15.1702 -4.7160 H 1 MOL 0.1998
76
+ 64 H31 111.3221 -9.9522 -6.8549 H 1 MOL 0.1999
77
+ 65 H32 110.1074 -9.6059 -7.9104 H 1 MOL 0.1999
78
+ 66 H33 111.6708 -9.6052 -8.4257 H 1 MOL 0.1999
79
+ 67 H34 105.4759 -21.7023 -5.9955 H 1 MOL 0.2102
80
+ 68 H35 108.3337 -22.4627 -6.6161 H 1 MOL 0.2100
81
+ 69 H36 109.5900 -15.3524 -8.9917 H 1 MOL 0.2100
82
+ 70 H37 112.7067 -11.2763 -6.3609 H 1 MOL 0.2103
83
+ 71 H38 108.5017 -11.5297 -9.1869 H 1 MOL 0.2102
84
+ 72 H39 110.6573 -11.8224 -12.0805 H 1 MOL 0.2095
85
+ 73 H40 105.9470 -17.1372 -6.6773 H 1 MOL 0.2000
86
+ 74 H41 106.6697 -18.0375 -5.5040 H 1 MOL 0.2000
87
+ 75 H42 105.1347 -18.3892 -5.9829 H 1 MOL 0.2000
88
+ @<TRIPOS>BOND
89
+ 1 1 2 1
90
+ 2 1 23 1
91
+ 3 26 1 1
92
+ 4 2 3 1
93
+ 5 2 33 1
94
+ 6 3 4 1
95
+ 7 3 24 1
96
+ 8 5 4 1
97
+ 9 4 25 1
98
+ 10 5 6 1
99
+ 11 23 5 1
100
+ 12 6 19 1
101
+ 13 8 7 1
102
+ 14 7 12 1
103
+ 15 7 21 1
104
+ 16 8 9 1
105
+ 17 28 8 1
106
+ 18 9 10 1
107
+ 19 9 27 1
108
+ 20 10 11 1
109
+ 21 10 26 1
110
+ 22 12 11 1
111
+ 23 11 20 1
112
+ 24 13 14 1
113
+ 25 13 28 1
114
+ 26 13 29 1
115
+ 27 14 15 1
116
+ 28 14 30 1
117
+ 29 15 16 1
118
+ 30 15 22 1
119
+ 31 16 17 1
120
+ 32 16 31 1
121
+ 33 17 18 1
122
+ 34 17 29 1
123
+ 35 18 32 1
124
+ 36 1 34 1
125
+ 37 2 35 1
126
+ 38 3 36 1
127
+ 39 4 37 1
128
+ 40 5 38 1
129
+ 41 6 39 1
130
+ 42 6 40 1
131
+ 43 7 41 1
132
+ 44 8 42 1
133
+ 45 9 43 1
134
+ 46 10 44 1
135
+ 47 11 45 1
136
+ 48 12 46 1
137
+ 49 12 47 1
138
+ 50 13 48 1
139
+ 51 14 49 1
140
+ 52 15 50 1
141
+ 53 16 51 1
142
+ 54 17 52 1
143
+ 55 18 53 1
144
+ 56 18 54 1
145
+ 57 19 55 1
146
+ 58 19 56 1
147
+ 59 19 57 1
148
+ 60 20 58 1
149
+ 61 20 59 1
150
+ 62 20 60 1
151
+ 63 21 61 1
152
+ 64 21 62 1
153
+ 65 21 63 1
154
+ 66 22 64 1
155
+ 67 22 65 1
156
+ 68 22 66 1
157
+ 69 24 67 1
158
+ 70 25 68 1
159
+ 71 27 69 1
160
+ 72 30 70 1
161
+ 73 31 71 1
162
+ 74 32 72 1
163
+ 75 33 73 1
164
+ 76 33 74 1
165
+ 77 33 75 1
166
+ @<TRIPOS>SUBSTRUCTURE
167
+ 1 MOL 1
168
+
6np5/6np5_ligand.sdf ADDED
@@ -0,0 +1,158 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6np5_ligand
2
+ -I-interpret-
3
+
4
+ 75 77 0 0 0 0 0 0 0 0999 V2000
5
+ 107.9070 -18.4270 -7.8090 C 0 0 0 0 0
6
+ 106.5780 -18.9940 -7.3360 C 0 0 0 0 0
7
+ 106.7230 -20.3650 -6.7940 C 0 0 0 0 0
8
+ 107.3160 -21.2890 -7.8210 C 0 0 0 0 0
9
+ 108.5940 -20.6810 -8.4230 C 0 0 0 0 0
10
+ 109.0600 -21.4520 -9.6270 C 0 0 0 0 0
11
+ 111.9180 -15.7780 -5.8000 C 0 0 0 0 0
12
+ 111.3820 -15.6340 -7.2250 C 0 0 0 0 0
13
+ 110.0210 -16.3280 -7.3600 C 0 0 0 0 0
14
+ 110.0680 -17.8050 -6.9180 C 0 0 0 0 0
15
+ 110.7490 -17.9770 -5.5550 C 0 0 0 0 0
16
+ 112.0960 -17.2600 -5.4700 C 0 0 0 0 0
17
+ 112.1070 -13.6740 -8.3860 C 0 0 0 0 0
18
+ 112.2150 -12.2040 -7.9970 C 0 0 0 0 0
19
+ 110.8940 -11.5080 -8.1560 C 0 0 0 0 0
20
+ 110.4300 -11.6660 -9.5640 C 0 0 0 0 0
21
+ 110.3230 -13.1410 -9.9420 C 0 0 0 0 0
22
+ 109.8460 -13.3870 -11.3290 C 0 0 0 0 0
23
+ 110.2510 -20.8140 -10.1710 N 0 3 0 0 0
24
+ 110.9130 -19.4150 -5.3020 N 0 3 0 0 0
25
+ 113.1940 -15.0790 -5.6630 N 0 3 0 0 0
26
+ 111.0080 -10.0470 -7.8080 N 0 3 0 0 0
27
+ 108.3650 -19.3190 -8.8860 O 0 0 0 0 0
28
+ 105.3980 -20.8340 -6.3730 O 0 0 0 0 0
29
+ 107.6680 -22.5720 -7.2850 O 0 0 0 0 0
30
+ 108.7960 -18.4200 -6.7470 O 0 0 0 0 0
31
+ 109.6200 -16.2610 -8.7160 O 0 0 0 0 0
32
+ 111.1950 -14.2650 -7.5130 O 0 0 0 0 0
33
+ 111.6470 -13.7870 -9.7620 O 0 0 0 0 0
34
+ 112.6200 -12.1780 -6.6470 O 0 0 0 0 0
35
+ 109.1270 -11.0850 -9.7470 O 0 0 0 0 0
36
+ 110.6610 -12.7580 -12.2450 O 0 0 0 0 0
37
+ 106.0380 -18.0630 -6.2890 N 0 3 0 0 0
38
+ 107.8240 -17.4029 -8.1728 H 0 0 0 0 0
39
+ 105.8914 -19.0697 -8.1792 H 0 0 0 0 0
40
+ 107.4017 -20.3552 -5.9412 H 0 0 0 0 0
41
+ 106.5415 -21.4201 -8.5767 H 0 0 0 0 0
42
+ 109.3373 -20.7105 -7.6263 H 0 0 0 0 0
43
+ 108.2735 -21.4635 -10.3816 H 0 0 0 0 0
44
+ 109.2930 -22.4769 -9.3381 H 0 0 0 0 0
45
+ 111.2045 -15.3348 -5.1053 H 0 0 0 0 0
46
+ 112.0987 -16.0872 -7.9099 H 0 0 0 0 0
47
+ 109.3122 -15.8168 -6.7086 H 0 0 0 0 0
48
+ 110.6126 -18.2738 -7.7376 H 0 0 0 0 0
49
+ 110.1171 -17.5194 -4.7938 H 0 0 0 0 0
50
+ 112.4925 -17.3583 -4.4595 H 0 0 0 0 0
51
+ 112.7871 -17.7071 -6.1846 H 0 0 0 0 0
52
+ 113.0743 -14.1716 -8.3171 H 0 0 0 0 0
53
+ 112.9279 -11.6856 -8.6382 H 0 0 0 0 0
54
+ 110.1715 -11.9572 -7.4746 H 0 0 0 0 0
55
+ 111.1640 -11.1621 -10.1928 H 0 0 0 0 0
56
+ 109.5703 -13.5700 -9.2806 H 0 0 0 0 0
57
+ 108.8349 -12.9921 -11.4284 H 0 0 0 0 0
58
+ 109.8628 -14.4597 -11.5216 H 0 0 0 0 0
59
+ 110.5706 -21.3340 -10.9882 H 0 0 0 0 0
60
+ 110.0286 -19.8561 -10.4417 H 0 0 0 0 0
61
+ 110.9850 -20.8067 -9.4627 H 0 0 0 0 0
62
+ 111.3653 -19.5505 -4.3979 H 0 0 0 0 0
63
+ 109.9974 -19.8646 -5.2963 H 0 0 0 0 0
64
+ 111.4897 -19.8247 -6.0368 H 0 0 0 0 0
65
+ 113.5374 -15.1846 -4.7084 H 0 0 0 0 0
66
+ 113.8701 -15.4771 -6.3148 H 0 0 0 0 0
67
+ 113.0620 -14.0891 -5.8706 H 0 0 0 0 0
68
+ 110.0990 -9.5991 -7.9242 H 0 0 0 0 0
69
+ 111.3137 -9.9523 -6.8395 H 0 0 0 0 0
70
+ 111.6882 -9.6037 -8.4254 H 0 0 0 0 0
71
+ 105.0391 -20.2303 -5.7185 H 0 0 0 0 0
72
+ 106.8897 -22.9810 -6.8996 H 0 0 0 0 0
73
+ 108.7682 -16.6917 -8.8183 H 0 0 0 0 0
74
+ 112.7019 -11.2668 -6.3561 H 0 0 0 0 0
75
+ 108.8520 -11.1998 -10.6596 H 0 0 0 0 0
76
+ 110.3358 -12.9295 -13.1318 H 0 0 0 0 0
77
+ 105.9464 -17.1266 -6.6830 H 0 0 0 0 0
78
+ 105.1240 -18.3941 -5.9801 H 0 0 0 0 0
79
+ 106.6780 -18.0381 -5.4952 H 0 0 0 0 0
80
+ 1 2 1 0 0 0
81
+ 1 23 1 0 0 0
82
+ 26 1 1 0 0 0
83
+ 2 3 1 0 0 0
84
+ 2 33 1 0 0 0
85
+ 3 4 1 0 0 0
86
+ 3 24 1 0 0 0
87
+ 5 4 1 0 0 0
88
+ 4 25 1 0 0 0
89
+ 5 6 1 0 0 0
90
+ 23 5 1 0 0 0
91
+ 6 19 1 0 0 0
92
+ 8 7 1 0 0 0
93
+ 7 12 1 0 0 0
94
+ 7 21 1 0 0 0
95
+ 8 9 1 0 0 0
96
+ 28 8 1 0 0 0
97
+ 9 10 1 0 0 0
98
+ 9 27 1 0 0 0
99
+ 10 11 1 0 0 0
100
+ 10 26 1 0 0 0
101
+ 12 11 1 0 0 0
102
+ 11 20 1 0 0 0
103
+ 13 14 1 0 0 0
104
+ 13 28 1 0 0 0
105
+ 13 29 1 0 0 0
106
+ 14 15 1 0 0 0
107
+ 14 30 1 0 0 0
108
+ 15 16 1 0 0 0
109
+ 15 22 1 0 0 0
110
+ 16 17 1 0 0 0
111
+ 16 31 1 0 0 0
112
+ 17 18 1 0 0 0
113
+ 17 29 1 0 0 0
114
+ 18 32 1 0 0 0
115
+ 1 34 1 0 0 0
116
+ 2 35 1 0 0 0
117
+ 3 36 1 0 0 0
118
+ 4 37 1 0 0 0
119
+ 5 38 1 0 0 0
120
+ 6 39 1 0 0 0
121
+ 6 40 1 0 0 0
122
+ 7 41 1 0 0 0
123
+ 8 42 1 0 0 0
124
+ 9 43 1 0 0 0
125
+ 10 44 1 0 0 0
126
+ 11 45 1 0 0 0
127
+ 12 46 1 0 0 0
128
+ 12 47 1 0 0 0
129
+ 13 48 1 0 0 0
130
+ 14 49 1 0 0 0
131
+ 15 50 1 0 0 0
132
+ 16 51 1 0 0 0
133
+ 17 52 1 0 0 0
134
+ 18 53 1 0 0 0
135
+ 18 54 1 0 0 0
136
+ 19 55 1 0 0 0
137
+ 19 56 1 0 0 0
138
+ 19 57 1 0 0 0
139
+ 20 58 1 0 0 0
140
+ 20 59 1 0 0 0
141
+ 20 60 1 0 0 0
142
+ 21 61 1 0 0 0
143
+ 21 62 1 0 0 0
144
+ 21 63 1 0 0 0
145
+ 22 64 1 0 0 0
146
+ 22 65 1 0 0 0
147
+ 22 66 1 0 0 0
148
+ 24 67 1 0 0 0
149
+ 25 68 1 0 0 0
150
+ 27 69 1 0 0 0
151
+ 30 70 1 0 0 0
152
+ 31 71 1 0 0 0
153
+ 32 72 1 0 0 0
154
+ 33 73 1 0 0 0
155
+ 33 74 1 0 0 0
156
+ 33 75 1 0 0 0
157
+ M END
158
+ $$$$
6np5/6np5_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6np5/6np5_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6np5/6np5_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6np5/6np5_rdkit_ligand.pdb ADDED
@@ -0,0 +1,106 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6np5_ligand
2
+ HETATM 1 C1 UNL 1 3.103 0.193 0.301 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 3.502 -0.089 -1.126 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 4.858 0.475 -1.398 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 5.824 -0.076 -0.408 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 5.239 -0.582 0.864 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 6.206 -0.342 2.014 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -0.910 -1.567 0.833 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -1.328 -0.487 -0.134 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 -0.121 0.364 -0.455 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 0.840 0.491 0.681 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 0.258 0.303 2.036 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 -0.677 -0.854 2.168 1.00 0.00 C
14
+ HETATM 13 C13 UNL 1 -3.234 -0.477 -1.350 1.00 0.00 C
15
+ HETATM 14 C14 UNL 1 -4.316 -1.525 -1.355 1.00 0.00 C
16
+ HETATM 15 C15 UNL 1 -5.599 -0.782 -1.010 1.00 0.00 C
17
+ HETATM 16 C16 UNL 1 -5.579 0.654 -1.344 1.00 0.00 C
18
+ HETATM 17 C17 UNL 1 -4.556 1.124 -2.292 1.00 0.00 C
19
+ HETATM 18 C18 UNL 1 -4.016 2.523 -1.960 1.00 0.00 C
20
+ HETATM 19 N1 UNL 1 6.343 1.075 2.298 1.00 0.00 N1+
21
+ HETATM 20 N2 UNL 1 -0.348 1.539 2.553 1.00 0.00 N1+
22
+ HETATM 21 N3 UNL 1 -1.904 -2.586 1.009 1.00 0.00 N1+
23
+ HETATM 22 N4 UNL 1 -5.795 -0.991 0.434 1.00 0.00 N1+
24
+ HETATM 23 O1 UNL 1 4.040 -0.067 1.242 1.00 0.00 O
25
+ HETATM 24 O2 UNL 1 4.760 1.871 -1.222 1.00 0.00 O
26
+ HETATM 25 O3 UNL 1 6.506 -1.139 -1.033 1.00 0.00 O
27
+ HETATM 26 O4 UNL 1 1.870 -0.419 0.503 1.00 0.00 O
28
+ HETATM 27 O5 UNL 1 -0.594 1.605 -0.908 1.00 0.00 O
29
+ HETATM 28 O6 UNL 1 -1.964 -0.960 -1.257 1.00 0.00 O
30
+ HETATM 29 O7 UNL 1 -3.462 0.315 -2.470 1.00 0.00 O
31
+ HETATM 30 O8 UNL 1 -4.488 -1.979 -2.680 1.00 0.00 O
32
+ HETATM 31 O9 UNL 1 -6.878 1.015 -1.773 1.00 0.00 O
33
+ HETATM 32 O10 UNL 1 -3.238 2.895 -3.072 1.00 0.00 O
34
+ HETATM 33 N5 UNL 1 3.353 -1.480 -1.477 1.00 0.00 N1+
35
+ HETATM 34 H1 UNL 1 2.900 1.305 0.339 1.00 0.00 H
36
+ HETATM 35 H2 UNL 1 2.778 0.476 -1.767 1.00 0.00 H
37
+ HETATM 36 H3 UNL 1 5.112 0.308 -2.445 1.00 0.00 H
38
+ HETATM 37 H4 UNL 1 6.611 0.704 -0.250 1.00 0.00 H
39
+ HETATM 38 H5 UNL 1 5.132 -1.689 0.799 1.00 0.00 H
40
+ HETATM 39 H6 UNL 1 5.846 -0.823 2.951 1.00 0.00 H
41
+ HETATM 40 H7 UNL 1 7.220 -0.734 1.809 1.00 0.00 H
42
+ HETATM 41 H8 UNL 1 0.025 -2.085 0.493 1.00 0.00 H
43
+ HETATM 42 H9 UNL 1 -2.022 0.193 0.444 1.00 0.00 H
44
+ HETATM 43 H10 UNL 1 0.403 -0.089 -1.316 1.00 0.00 H
45
+ HETATM 44 H11 UNL 1 1.241 1.547 0.626 1.00 0.00 H
46
+ HETATM 45 H12 UNL 1 1.121 0.095 2.736 1.00 0.00 H
47
+ HETATM 46 H13 UNL 1 -1.688 -0.437 2.444 1.00 0.00 H
48
+ HETATM 47 H14 UNL 1 -0.426 -1.564 2.970 1.00 0.00 H
49
+ HETATM 48 H15 UNL 1 -3.436 0.196 -0.465 1.00 0.00 H
50
+ HETATM 49 H16 UNL 1 -4.157 -2.344 -0.658 1.00 0.00 H
51
+ HETATM 50 H17 UNL 1 -6.435 -1.350 -1.493 1.00 0.00 H
52
+ HETATM 51 H18 UNL 1 -5.449 1.228 -0.378 1.00 0.00 H
53
+ HETATM 52 H19 UNL 1 -5.042 1.240 -3.302 1.00 0.00 H
54
+ HETATM 53 H20 UNL 1 -4.831 3.237 -1.773 1.00 0.00 H
55
+ HETATM 54 H21 UNL 1 -3.348 2.513 -1.094 1.00 0.00 H
56
+ HETATM 55 H22 UNL 1 6.705 1.144 3.276 1.00 0.00 H
57
+ HETATM 56 H23 UNL 1 5.443 1.584 2.268 1.00 0.00 H
58
+ HETATM 57 H24 UNL 1 7.053 1.455 1.630 1.00 0.00 H
59
+ HETATM 58 H25 UNL 1 -0.151 1.641 3.574 1.00 0.00 H
60
+ HETATM 59 H26 UNL 1 0.139 2.334 2.079 1.00 0.00 H
61
+ HETATM 60 H27 UNL 1 -1.372 1.542 2.412 1.00 0.00 H
62
+ HETATM 61 H28 UNL 1 -1.508 -3.294 1.669 1.00 0.00 H
63
+ HETATM 62 H29 UNL 1 -2.813 -2.233 1.366 1.00 0.00 H
64
+ HETATM 63 H30 UNL 1 -2.003 -3.092 0.090 1.00 0.00 H
65
+ HETATM 64 H31 UNL 1 -6.782 -0.945 0.706 1.00 0.00 H
66
+ HETATM 65 H32 UNL 1 -5.412 -1.929 0.698 1.00 0.00 H
67
+ HETATM 66 H33 UNL 1 -5.263 -0.272 0.985 1.00 0.00 H
68
+ HETATM 67 H34 UNL 1 4.782 2.070 -0.238 1.00 0.00 H
69
+ HETATM 68 H35 UNL 1 7.097 -0.792 -1.760 1.00 0.00 H
70
+ HETATM 69 H36 UNL 1 -1.179 1.983 -0.209 1.00 0.00 H
71
+ HETATM 70 H37 UNL 1 -3.844 -1.564 -3.300 1.00 0.00 H
72
+ HETATM 71 H38 UNL 1 -7.497 0.469 -1.231 1.00 0.00 H
73
+ HETATM 72 H39 UNL 1 -2.478 3.478 -2.805 1.00 0.00 H
74
+ HETATM 73 H40 UNL 1 3.016 -1.627 -2.461 1.00 0.00 H
75
+ HETATM 74 H41 UNL 1 4.238 -2.031 -1.397 1.00 0.00 H
76
+ HETATM 75 H42 UNL 1 2.580 -1.887 -0.874 1.00 0.00 H
77
+ CONECT 1 2 23 26 34
78
+ CONECT 2 3 33 35
79
+ CONECT 3 4 24 36
80
+ CONECT 4 5 25 37
81
+ CONECT 5 6 23 38
82
+ CONECT 6 19 39 40
83
+ CONECT 7 8 12 21 41
84
+ CONECT 8 9 28 42
85
+ CONECT 9 10 27 43
86
+ CONECT 10 11 26 44
87
+ CONECT 11 12 20 45
88
+ CONECT 12 46 47
89
+ CONECT 13 14 28 29 48
90
+ CONECT 14 15 30 49
91
+ CONECT 15 16 22 50
92
+ CONECT 16 17 31 51
93
+ CONECT 17 18 29 52
94
+ CONECT 18 32 53 54
95
+ CONECT 19 55 56 57
96
+ CONECT 20 58 59 60
97
+ CONECT 21 61 62 63
98
+ CONECT 22 64 65 66
99
+ CONECT 24 67
100
+ CONECT 25 68
101
+ CONECT 27 69
102
+ CONECT 30 70
103
+ CONECT 31 71
104
+ CONECT 32 72
105
+ CONECT 33 73 74 75
106
+ END
6npi/6npi_ligand.mol2 ADDED
@@ -0,0 +1,61 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:11:01 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6npi_ligand
7
+ 22 23 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C13 -10.7310 -33.5960 -18.2900 C.2 1 MOL -0.0839
14
+ 2 C01 -7.2910 -31.1680 -14.6640 C.ar 1 MOL -0.0631
15
+ 3 C02 -7.9880 -31.7850 -15.6910 C.ar 1 MOL -0.0230
16
+ 4 C03 -9.3240 -31.4930 -15.8910 C.ar 1 MOL 0.1086
17
+ 5 C04 -9.9590 -30.5860 -15.0350 C.ar 1 MOL 0.0449
18
+ 6 C05 -9.2540 -29.9770 -14.0120 C.ar 1 MOL -0.0514
19
+ 7 C06 -7.9220 -30.2680 -13.8340 C.ar 1 MOL -0.0649
20
+ 8 C07 -11.4200 -30.1720 -15.1330 C.2 1 MOL 0.0614
21
+ 9 O08 -12.3340 -31.0050 -14.8910 O.co2 1 MOL -0.5629
22
+ 10 O09 -11.6870 -28.9830 -15.4410 O.co2 1 MOL -0.5629
23
+ 11 N10 -9.9600 -32.0800 -16.9000 N.pl3 1 MOL -0.2388
24
+ 12 C11 -10.6310 -31.4300 -17.8450 C.2 1 MOL 0.0294
25
+ 13 C12 -11.1550 -32.3560 -18.7340 C.2 1 MOL -0.0839
26
+ 14 C14 -9.9760 -33.3800 -17.1460 C.2 1 MOL 0.0294
27
+ 15 H1 -10.9485 -34.5585 -18.7508 H 1 MOL 0.0285
28
+ 16 H2 -6.2419 -31.3954 -14.5130 H 1 MOL 0.0621
29
+ 17 H3 -7.4856 -32.4960 -16.3368 H 1 MOL 0.0594
30
+ 18 H4 -9.7499 -29.2732 -13.3534 H 1 MOL 0.0634
31
+ 19 H5 -7.3662 -29.7871 -13.0372 H 1 MOL 0.0566
32
+ 20 H6 -10.7496 -30.3495 -17.9103 H 1 MOL 0.0812
33
+ 21 H7 -11.7748 -32.1492 -19.6053 H 1 MOL 0.0285
34
+ 22 H8 -9.4818 -34.1480 -16.5529 H 1 MOL 0.0812
35
+ @<TRIPOS>BOND
36
+ 1 1 13 1
37
+ 2 14 1 2
38
+ 3 3 2 ar
39
+ 4 2 7 ar
40
+ 5 4 3 ar
41
+ 6 4 5 ar
42
+ 7 11 4 1
43
+ 8 5 6 ar
44
+ 9 5 8 1
45
+ 10 6 7 ar
46
+ 11 8 9 ar
47
+ 12 8 10 ar
48
+ 13 11 12 1
49
+ 14 11 14 1
50
+ 15 12 13 2
51
+ 16 1 15 1
52
+ 17 2 16 1
53
+ 18 3 17 1
54
+ 19 6 18 1
55
+ 20 7 19 1
56
+ 21 12 20 1
57
+ 22 13 21 1
58
+ 23 14 22 1
59
+ @<TRIPOS>SUBSTRUCTURE
60
+ 1 MOL 1
61
+
6npi/6npi_ligand.sdf ADDED
@@ -0,0 +1,53 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6npi_ligand
2
+ -I-interpret-
3
+
4
+ 23 24 0 0 0 0 0 0 0 0999 V2000
5
+ -10.7310 -33.5960 -18.2900 C 0 0 0 0 0
6
+ -7.2910 -31.1680 -14.6640 C 0 0 0 0 0
7
+ -7.9880 -31.7850 -15.6910 C 0 0 0 0 0
8
+ -9.3240 -31.4930 -15.8910 C 0 0 0 0 0
9
+ -9.9590 -30.5860 -15.0350 C 0 0 0 0 0
10
+ -9.2540 -29.9770 -14.0120 C 0 0 0 0 0
11
+ -7.9220 -30.2680 -13.8340 C 0 0 0 0 0
12
+ -11.4200 -30.1720 -15.1330 C 0 0 0 0 0
13
+ -12.3340 -31.0050 -14.8910 O 0 0 0 0 0
14
+ -11.6870 -28.9830 -15.4410 O 0 0 0 0 0
15
+ -9.9600 -32.0800 -16.9000 N 0 0 0 0 0
16
+ -10.6310 -31.4300 -17.8450 C 0 0 0 0 0
17
+ -11.1550 -32.3560 -18.7340 C 0 0 0 0 0
18
+ -9.9760 -33.3800 -17.1460 C 0 0 0 0 0
19
+ -10.9487 -34.5593 -18.7512 H 0 0 0 0 0
20
+ -6.2361 -31.3966 -14.5122 H 0 0 0 0 0
21
+ -7.4828 -32.5000 -16.3404 H 0 0 0 0 0
22
+ -9.7526 -29.2693 -13.3497 H 0 0 0 0 0
23
+ -7.3631 -29.7845 -13.0328 H 0 0 0 0 0
24
+ -11.9423 -31.8546 -14.6757 H 0 0 0 0 0
25
+ -10.7497 -30.3485 -17.9104 H 0 0 0 0 0
26
+ -11.7753 -32.1491 -19.6060 H 0 0 0 0 0
27
+ -9.4814 -34.1487 -16.5523 H 0 0 0 0 0
28
+ 1 13 4 0 0 0
29
+ 14 1 4 0 0 0
30
+ 3 2 4 0 0 0
31
+ 2 7 4 0 0 0
32
+ 4 3 4 0 0 0
33
+ 4 5 4 0 0 0
34
+ 11 4 1 0 0 0
35
+ 5 6 4 0 0 0
36
+ 5 8 1 0 0 0
37
+ 6 7 4 0 0 0
38
+ 8 9 1 0 0 0
39
+ 8 10 2 0 0 0
40
+ 11 12 4 0 0 0
41
+ 11 14 4 0 0 0
42
+ 12 13 4 0 0 0
43
+ 1 15 1 0 0 0
44
+ 2 16 1 0 0 0
45
+ 3 17 1 0 0 0
46
+ 6 18 1 0 0 0
47
+ 7 19 1 0 0 0
48
+ 9 20 1 0 0 0
49
+ 12 21 1 0 0 0
50
+ 13 22 1 0 0 0
51
+ 14 23 1 0 0 0
52
+ M END
53
+ $$$$
6npi/6npi_protein_alphafold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,1031 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-08-19
2
+ ATOM 1 N SER A 1 -16.136 -43.857 -6.149 1.00 0.00 N
3
+ ATOM 2 CA SER A 1 -15.375 -42.682 -6.559 1.00 0.00 C
4
+ ATOM 3 C SER A 1 -15.862 -42.149 -7.903 1.00 0.00 C
5
+ ATOM 4 CB SER A 1 -13.884 -43.012 -6.643 1.00 0.00 C
6
+ ATOM 5 O SER A 1 -16.362 -42.911 -8.735 1.00 0.00 O
7
+ ATOM 6 OG SER A 1 -13.615 -43.847 -7.756 1.00 0.00 O
8
+ ATOM 7 N ASN A 2 -16.140 -40.851 -8.178 1.00 0.00 N
9
+ ATOM 8 CA ASN A 2 -16.470 -40.191 -9.437 1.00 0.00 C
10
+ ATOM 9 C ASN A 2 -15.361 -40.369 -10.470 1.00 0.00 C
11
+ ATOM 10 CB ASN A 2 -16.749 -38.704 -9.208 1.00 0.00 C
12
+ ATOM 11 O ASN A 2 -14.205 -40.030 -10.211 1.00 0.00 O
13
+ ATOM 12 CG ASN A 2 -17.260 -38.008 -10.453 1.00 0.00 C
14
+ ATOM 13 ND2 ASN A 2 -18.164 -37.052 -10.270 1.00 0.00 N
15
+ ATOM 14 OD1 ASN A 2 -16.846 -38.325 -11.572 1.00 0.00 O
16
+ ATOM 15 N PRO A 3 -15.675 -41.030 -11.600 1.00 0.00 N
17
+ ATOM 16 CA PRO A 3 -14.665 -41.306 -12.624 1.00 0.00 C
18
+ ATOM 17 C PRO A 3 -13.882 -40.060 -13.033 1.00 0.00 C
19
+ ATOM 18 CB PRO A 3 -15.490 -41.842 -13.797 1.00 0.00 C
20
+ ATOM 19 O PRO A 3 -12.713 -40.159 -13.414 1.00 0.00 O
21
+ ATOM 20 CG PRO A 3 -16.710 -42.431 -13.167 1.00 0.00 C
22
+ ATOM 21 CD PRO A 3 -17.036 -41.644 -11.930 1.00 0.00 C
23
+ ATOM 22 N LYS A 4 -14.541 -38.966 -12.994 1.00 0.00 N
24
+ ATOM 23 CA LYS A 4 -13.876 -37.718 -13.356 1.00 0.00 C
25
+ ATOM 24 C LYS A 4 -12.694 -37.438 -12.432 1.00 0.00 C
26
+ ATOM 25 CB LYS A 4 -14.863 -36.551 -13.313 1.00 0.00 C
27
+ ATOM 26 O LYS A 4 -11.604 -37.094 -12.896 1.00 0.00 O
28
+ ATOM 27 CG LYS A 4 -14.295 -35.240 -13.836 1.00 0.00 C
29
+ ATOM 28 CD LYS A 4 -15.352 -34.144 -13.863 1.00 0.00 C
30
+ ATOM 29 CE LYS A 4 -14.798 -32.845 -14.432 1.00 0.00 C
31
+ ATOM 30 NZ LYS A 4 -15.850 -31.790 -14.532 1.00 0.00 N
32
+ ATOM 31 N PHE A 5 -12.871 -37.659 -11.190 1.00 0.00 N
33
+ ATOM 32 CA PHE A 5 -11.808 -37.420 -10.221 1.00 0.00 C
34
+ ATOM 33 C PHE A 5 -10.720 -38.481 -10.338 1.00 0.00 C
35
+ ATOM 34 CB PHE A 5 -12.371 -37.400 -8.797 1.00 0.00 C
36
+ ATOM 35 O PHE A 5 -9.530 -38.170 -10.250 1.00 0.00 O
37
+ ATOM 36 CG PHE A 5 -13.525 -36.451 -8.615 1.00 0.00 C
38
+ ATOM 37 CD1 PHE A 5 -13.600 -35.275 -9.350 1.00 0.00 C
39
+ ATOM 38 CD2 PHE A 5 -14.537 -36.737 -7.706 1.00 0.00 C
40
+ ATOM 39 CE1 PHE A 5 -14.667 -34.395 -9.183 1.00 0.00 C
41
+ ATOM 40 CE2 PHE A 5 -15.606 -35.863 -7.534 1.00 0.00 C
42
+ ATOM 41 CZ PHE A 5 -15.669 -34.692 -8.273 1.00 0.00 C
43
+ ATOM 42 N GLU A 6 -11.103 -39.661 -10.677 1.00 0.00 N
44
+ ATOM 43 CA GLU A 6 -10.152 -40.758 -10.823 1.00 0.00 C
45
+ ATOM 44 C GLU A 6 -9.250 -40.551 -12.036 1.00 0.00 C
46
+ ATOM 45 CB GLU A 6 -10.888 -42.096 -10.936 1.00 0.00 C
47
+ ATOM 46 O GLU A 6 -8.045 -40.801 -11.972 1.00 0.00 O
48
+ ATOM 47 CG GLU A 6 -11.612 -42.510 -9.664 1.00 0.00 C
49
+ ATOM 48 CD GLU A 6 -10.674 -42.747 -8.490 1.00 0.00 C
50
+ ATOM 49 OE1 GLU A 6 -11.160 -42.896 -7.345 1.00 0.00 O
51
+ ATOM 50 OE2 GLU A 6 -9.445 -42.785 -8.717 1.00 0.00 O
52
+ ATOM 51 N ASN A 7 -9.867 -40.067 -13.082 1.00 0.00 N
53
+ ATOM 52 CA ASN A 7 -9.078 -39.788 -14.277 1.00 0.00 C
54
+ ATOM 53 C ASN A 7 -8.034 -38.705 -14.019 1.00 0.00 C
55
+ ATOM 54 CB ASN A 7 -9.988 -39.381 -15.438 1.00 0.00 C
56
+ ATOM 55 O ASN A 7 -6.891 -38.820 -14.465 1.00 0.00 O
57
+ ATOM 56 CG ASN A 7 -10.774 -40.549 -16.000 1.00 0.00 C
58
+ ATOM 57 ND2 ASN A 7 -11.861 -40.249 -16.702 1.00 0.00 N
59
+ ATOM 58 OD1 ASN A 7 -10.408 -41.710 -15.806 1.00 0.00 O
60
+ ATOM 59 N ILE A 8 -8.399 -37.666 -13.338 1.00 0.00 N
61
+ ATOM 60 CA ILE A 8 -7.468 -36.600 -12.984 1.00 0.00 C
62
+ ATOM 61 C ILE A 8 -6.371 -37.153 -12.077 1.00 0.00 C
63
+ ATOM 62 CB ILE A 8 -8.192 -35.424 -12.292 1.00 0.00 C
64
+ ATOM 63 O ILE A 8 -5.185 -36.888 -12.292 1.00 0.00 O
65
+ ATOM 64 CG1 ILE A 8 -9.087 -34.684 -13.293 1.00 0.00 C
66
+ ATOM 65 CG2 ILE A 8 -7.180 -34.468 -11.652 1.00 0.00 C
67
+ ATOM 66 CD1 ILE A 8 -10.022 -33.667 -12.653 1.00 0.00 C
68
+ ATOM 67 N ALA A 9 -6.742 -38.004 -11.112 1.00 0.00 N
69
+ ATOM 68 CA ALA A 9 -5.787 -38.599 -10.181 1.00 0.00 C
70
+ ATOM 69 C ALA A 9 -4.784 -39.485 -10.914 1.00 0.00 C
71
+ ATOM 70 CB ALA A 9 -6.518 -39.404 -9.108 1.00 0.00 C
72
+ ATOM 71 O ALA A 9 -3.579 -39.414 -10.659 1.00 0.00 O
73
+ ATOM 72 N GLU A 10 -5.288 -40.242 -11.827 1.00 0.00 N
74
+ ATOM 73 CA GLU A 10 -4.418 -41.120 -12.602 1.00 0.00 C
75
+ ATOM 74 C GLU A 10 -3.437 -40.317 -13.451 1.00 0.00 C
76
+ ATOM 75 CB GLU A 10 -5.246 -42.050 -13.492 1.00 0.00 C
77
+ ATOM 76 O GLU A 10 -2.254 -40.654 -13.529 1.00 0.00 O
78
+ ATOM 77 CG GLU A 10 -5.917 -43.188 -12.737 1.00 0.00 C
79
+ ATOM 78 CD GLU A 10 -6.790 -44.063 -13.623 1.00 0.00 C
80
+ ATOM 79 OE1 GLU A 10 -7.353 -45.063 -13.122 1.00 0.00 O
81
+ ATOM 80 OE2 GLU A 10 -6.910 -43.748 -14.828 1.00 0.00 O
82
+ ATOM 81 N GLY A 11 -3.974 -39.309 -14.075 1.00 0.00 N
83
+ ATOM 82 CA GLY A 11 -3.093 -38.424 -14.821 1.00 0.00 C
84
+ ATOM 83 C GLY A 11 -2.002 -37.809 -13.966 1.00 0.00 C
85
+ ATOM 84 O GLY A 11 -0.833 -37.795 -14.357 1.00 0.00 O
86
+ ATOM 85 N LEU A 12 -2.370 -37.340 -12.791 1.00 0.00 N
87
+ ATOM 86 CA LEU A 12 -1.395 -36.745 -11.884 1.00 0.00 C
88
+ ATOM 87 C LEU A 12 -0.405 -37.795 -11.387 1.00 0.00 C
89
+ ATOM 88 CB LEU A 12 -2.099 -36.087 -10.694 1.00 0.00 C
90
+ ATOM 89 O LEU A 12 0.802 -37.546 -11.347 1.00 0.00 O
91
+ ATOM 90 CG LEU A 12 -2.685 -34.696 -10.939 1.00 0.00 C
92
+ ATOM 91 CD1 LEU A 12 -3.414 -34.202 -9.694 1.00 0.00 C
93
+ ATOM 92 CD2 LEU A 12 -1.589 -33.718 -11.346 1.00 0.00 C
94
+ ATOM 93 N ARG A 13 -0.842 -38.975 -11.026 1.00 0.00 N
95
+ ATOM 94 CA ARG A 13 0.049 -40.042 -10.581 1.00 0.00 C
96
+ ATOM 95 C ARG A 13 1.063 -40.395 -11.663 1.00 0.00 C
97
+ ATOM 96 CB ARG A 13 -0.754 -41.284 -10.189 1.00 0.00 C
98
+ ATOM 97 O ARG A 13 2.244 -40.597 -11.373 1.00 0.00 O
99
+ ATOM 98 CG ARG A 13 -1.475 -41.157 -8.857 1.00 0.00 C
100
+ ATOM 99 CD ARG A 13 -2.273 -42.410 -8.525 1.00 0.00 C
101
+ ATOM 100 NE ARG A 13 -3.175 -42.192 -7.396 1.00 0.00 N
102
+ ATOM 101 NH1 ARG A 13 -4.991 -43.225 -8.383 1.00 0.00 N
103
+ ATOM 102 NH2 ARG A 13 -5.176 -42.334 -6.278 1.00 0.00 N
104
+ ATOM 103 CZ ARG A 13 -4.445 -42.584 -7.355 1.00 0.00 C
105
+ ATOM 104 N ALA A 14 0.565 -40.466 -12.887 1.00 0.00 N
106
+ ATOM 105 CA ALA A 14 1.457 -40.770 -14.004 1.00 0.00 C
107
+ ATOM 106 C ALA A 14 2.534 -39.700 -14.152 1.00 0.00 C
108
+ ATOM 107 CB ALA A 14 0.661 -40.902 -15.299 1.00 0.00 C
109
+ ATOM 108 O ALA A 14 3.703 -40.015 -14.387 1.00 0.00 O
110
+ ATOM 109 N LEU A 15 2.178 -38.467 -14.059 1.00 0.00 N
111
+ ATOM 110 CA LEU A 15 3.121 -37.360 -14.172 1.00 0.00 C
112
+ ATOM 111 C LEU A 15 4.075 -37.336 -12.983 1.00 0.00 C
113
+ ATOM 112 CB LEU A 15 2.374 -36.028 -14.270 1.00 0.00 C
114
+ ATOM 113 O LEU A 15 5.274 -37.100 -13.149 1.00 0.00 O
115
+ ATOM 114 CG LEU A 15 1.607 -35.774 -15.568 1.00 0.00 C
116
+ ATOM 115 CD1 LEU A 15 0.661 -34.589 -15.402 1.00 0.00 C
117
+ ATOM 116 CD2 LEU A 15 2.574 -35.535 -16.724 1.00 0.00 C
118
+ ATOM 117 N LEU A 16 3.618 -37.638 -11.779 1.00 0.00 N
119
+ ATOM 118 CA LEU A 16 4.439 -37.645 -10.574 1.00 0.00 C
120
+ ATOM 119 C LEU A 16 5.408 -38.822 -10.582 1.00 0.00 C
121
+ ATOM 120 CB LEU A 16 3.558 -37.702 -9.324 1.00 0.00 C
122
+ ATOM 121 O LEU A 16 6.495 -38.742 -10.005 1.00 0.00 O
123
+ ATOM 122 CG LEU A 16 2.723 -36.456 -9.025 1.00 0.00 C
124
+ ATOM 123 CD1 LEU A 16 1.767 -36.723 -7.867 1.00 0.00 C
125
+ ATOM 124 CD2 LEU A 16 3.627 -35.267 -8.715 1.00 0.00 C
126
+ ATOM 125 N ALA A 17 5.100 -39.847 -11.225 1.00 0.00 N
127
+ ATOM 126 CA ALA A 17 5.929 -41.050 -11.272 1.00 0.00 C
128
+ ATOM 127 C ALA A 17 7.213 -40.802 -12.058 1.00 0.00 C
129
+ ATOM 128 CB ALA A 17 5.148 -42.209 -11.887 1.00 0.00 C
130
+ ATOM 129 O ALA A 17 8.163 -41.582 -11.968 1.00 0.00 O
131
+ ATOM 130 N ARG A 18 7.233 -39.779 -12.747 1.00 0.00 N
132
+ ATOM 131 CA ARG A 18 8.414 -39.433 -13.531 1.00 0.00 C
133
+ ATOM 132 C ARG A 18 9.530 -38.905 -12.634 1.00 0.00 C
134
+ ATOM 133 CB ARG A 18 8.065 -38.395 -14.600 1.00 0.00 C
135
+ ATOM 134 O ARG A 18 10.677 -38.785 -13.068 1.00 0.00 O
136
+ ATOM 135 CG ARG A 18 7.021 -38.867 -15.599 1.00 0.00 C
137
+ ATOM 136 CD ARG A 18 6.627 -37.761 -16.568 1.00 0.00 C
138
+ ATOM 137 NE ARG A 18 5.529 -38.173 -17.438 1.00 0.00 N
139
+ ATOM 138 NH1 ARG A 18 5.383 -36.156 -18.554 1.00 0.00 N
140
+ ATOM 139 NH2 ARG A 18 3.970 -37.877 -19.099 1.00 0.00 N
141
+ ATOM 140 CZ ARG A 18 4.963 -37.400 -18.362 1.00 0.00 C
142
+ ATOM 141 N SER A 19 9.202 -38.519 -11.413 1.00 0.00 N
143
+ ATOM 142 CA SER A 19 10.161 -37.967 -10.463 1.00 0.00 C
144
+ ATOM 143 C SER A 19 10.474 -38.962 -9.351 1.00 0.00 C
145
+ ATOM 144 CB SER A 19 9.629 -36.666 -9.859 1.00 0.00 C
146
+ ATOM 145 O SER A 19 9.594 -39.700 -8.905 1.00 0.00 O
147
+ ATOM 146 OG SER A 19 10.487 -36.202 -8.830 1.00 0.00 O
148
+ ATOM 147 N HIS A 20 11.724 -38.975 -8.892 1.00 0.00 N
149
+ ATOM 148 CA HIS A 20 12.168 -39.877 -7.835 1.00 0.00 C
150
+ ATOM 149 C HIS A 20 12.309 -39.141 -6.507 1.00 0.00 C
151
+ ATOM 150 CB HIS A 20 13.497 -40.535 -8.214 1.00 0.00 C
152
+ ATOM 151 O HIS A 20 12.945 -39.645 -5.578 1.00 0.00 O
153
+ ATOM 152 CG HIS A 20 13.420 -41.375 -9.449 1.00 0.00 C
154
+ ATOM 153 CD2 HIS A 20 14.027 -41.245 -10.652 1.00 0.00 C
155
+ ATOM 154 ND1 HIS A 20 12.635 -42.505 -9.531 1.00 0.00 N
156
+ ATOM 155 CE1 HIS A 20 12.767 -43.037 -10.736 1.00 0.00 C
157
+ ATOM 156 NE2 HIS A 20 13.604 -42.292 -11.435 1.00 0.00 N
158
+ ATOM 157 N VAL A 21 11.624 -38.126 -6.324 1.00 0.00 N
159
+ ATOM 158 CA VAL A 21 11.774 -37.327 -5.112 1.00 0.00 C
160
+ ATOM 159 C VAL A 21 10.941 -37.934 -3.987 1.00 0.00 C
161
+ ATOM 160 CB VAL A 21 11.362 -35.856 -5.348 1.00 0.00 C
162
+ ATOM 161 O VAL A 21 9.928 -38.590 -4.239 1.00 0.00 O
163
+ ATOM 162 CG1 VAL A 21 12.251 -35.209 -6.408 1.00 0.00 C
164
+ ATOM 163 CG2 VAL A 21 9.892 -35.774 -5.757 1.00 0.00 C
165
+ ATOM 164 N GLU A 22 11.428 -37.663 -2.828 1.00 0.00 N
166
+ ATOM 165 CA GLU A 22 10.693 -38.118 -1.652 1.00 0.00 C
167
+ ATOM 166 C GLU A 22 9.288 -37.521 -1.615 1.00 0.00 C
168
+ ATOM 167 CB GLU A 22 11.450 -37.760 -0.371 1.00 0.00 C
169
+ ATOM 168 O GLU A 22 9.106 -36.331 -1.881 1.00 0.00 O
170
+ ATOM 169 CG GLU A 22 10.895 -38.427 0.879 1.00 0.00 C
171
+ ATOM 170 CD GLU A 22 11.712 -38.135 2.127 1.00 0.00 C
172
+ ATOM 171 OE1 GLU A 22 11.386 -38.682 3.207 1.00 0.00 O
173
+ ATOM 172 OE2 GLU A 22 12.684 -37.354 2.026 1.00 0.00 O
174
+ ATOM 173 N ARG A 23 8.378 -38.414 -1.230 1.00 0.00 N
175
+ ATOM 174 CA ARG A 23 6.974 -38.011 -1.222 1.00 0.00 C
176
+ ATOM 175 C ARG A 23 6.530 -37.604 0.179 1.00 0.00 C
177
+ ATOM 176 CB ARG A 23 6.088 -39.143 -1.745 1.00 0.00 C
178
+ ATOM 177 O ARG A 23 7.232 -37.864 1.159 1.00 0.00 O
179
+ ATOM 178 CG ARG A 23 6.478 -39.643 -3.127 1.00 0.00 C
180
+ ATOM 179 CD ARG A 23 6.159 -38.620 -4.208 1.00 0.00 C
181
+ ATOM 180 NE ARG A 23 6.444 -39.139 -5.543 1.00 0.00 N
182
+ ATOM 181 NH1 ARG A 23 4.927 -37.773 -6.624 1.00 0.00 N
183
+ ATOM 182 NH2 ARG A 23 6.189 -39.266 -7.821 1.00 0.00 N
184
+ ATOM 183 CZ ARG A 23 5.853 -38.725 -6.660 1.00 0.00 C
185
+ ATOM 184 N THR A 24 5.363 -36.958 0.134 1.00 0.00 N
186
+ ATOM 185 CA THR A 24 4.712 -36.547 1.373 1.00 0.00 C
187
+ ATOM 186 C THR A 24 4.212 -37.761 2.151 1.00 0.00 C
188
+ ATOM 187 CB THR A 24 3.535 -35.592 1.096 1.00 0.00 C
189
+ ATOM 188 O THR A 24 3.714 -38.722 1.559 1.00 0.00 O
190
+ ATOM 189 CG2 THR A 24 2.825 -35.206 2.389 1.00 0.00 C
191
+ ATOM 190 OG1 THR A 24 4.029 -34.406 0.462 1.00 0.00 O
192
+ ATOM 191 N THR A 25 4.407 -37.724 3.505 1.00 0.00 N
193
+ ATOM 192 CA THR A 25 3.849 -38.718 4.415 1.00 0.00 C
194
+ ATOM 193 C THR A 25 2.671 -38.138 5.193 1.00 0.00 C
195
+ ATOM 194 CB THR A 25 4.914 -39.233 5.400 1.00 0.00 C
196
+ ATOM 195 O THR A 25 2.265 -36.998 4.957 1.00 0.00 O
197
+ ATOM 196 CG2 THR A 25 6.194 -39.625 4.670 1.00 0.00 C
198
+ ATOM 197 OG1 THR A 25 5.215 -38.204 6.351 1.00 0.00 O
199
+ ATOM 198 N ASP A 26 2.138 -38.970 6.092 1.00 0.00 N
200
+ ATOM 199 CA ASP A 26 0.922 -38.553 6.783 1.00 0.00 C
201
+ ATOM 200 C ASP A 26 1.252 -37.693 8.002 1.00 0.00 C
202
+ ATOM 201 CB ASP A 26 0.100 -39.772 7.207 1.00 0.00 C
203
+ ATOM 202 O ASP A 26 0.365 -37.062 8.581 1.00 0.00 O
204
+ ATOM 203 CG ASP A 26 -0.482 -40.533 6.028 1.00 0.00 C
205
+ ATOM 204 OD1 ASP A 26 -0.847 -39.900 5.014 1.00 0.00 O
206
+ ATOM 205 OD2 ASP A 26 -0.578 -41.776 6.116 1.00 0.00 O
207
+ ATOM 206 N GLU A 27 2.490 -37.637 8.384 1.00 0.00 N
208
+ ATOM 207 CA GLU A 27 2.888 -36.922 9.592 1.00 0.00 C
209
+ ATOM 208 C GLU A 27 4.121 -36.059 9.342 1.00 0.00 C
210
+ ATOM 209 CB GLU A 27 3.159 -37.905 10.734 1.00 0.00 C
211
+ ATOM 210 O GLU A 27 4.884 -36.312 8.406 1.00 0.00 O
212
+ ATOM 211 CG GLU A 27 1.943 -38.725 11.141 1.00 0.00 C
213
+ ATOM 212 CD GLU A 27 2.236 -39.722 12.251 1.00 0.00 C
214
+ ATOM 213 OE1 GLU A 27 1.297 -40.415 12.707 1.00 0.00 O
215
+ ATOM 214 OE2 GLU A 27 3.413 -39.812 12.667 1.00 0.00 O
216
+ ATOM 215 N GLY A 28 4.166 -34.986 10.080 1.00 0.00 N
217
+ ATOM 216 CA GLY A 28 5.358 -34.153 10.025 1.00 0.00 C
218
+ ATOM 217 C GLY A 28 5.047 -32.677 9.867 1.00 0.00 C
219
+ ATOM 218 O GLY A 28 3.933 -32.237 10.160 1.00 0.00 O
220
+ ATOM 219 N THR A 29 6.168 -31.999 9.496 1.00 0.00 N
221
+ ATOM 220 CA THR A 29 6.088 -30.554 9.316 1.00 0.00 C
222
+ ATOM 221 C THR A 29 5.856 -30.203 7.850 1.00 0.00 C
223
+ ATOM 222 CB THR A 29 7.365 -29.856 9.819 1.00 0.00 C
224
+ ATOM 223 O THR A 29 6.474 -30.791 6.960 1.00 0.00 O
225
+ ATOM 224 CG2 THR A 29 7.204 -28.340 9.809 1.00 0.00 C
226
+ ATOM 225 OG1 THR A 29 7.645 -30.289 11.157 1.00 0.00 O
227
+ ATOM 226 N TRP A 30 4.932 -29.370 7.673 1.00 0.00 N
228
+ ATOM 227 CA TRP A 30 4.551 -28.923 6.337 1.00 0.00 C
229
+ ATOM 228 C TRP A 30 5.221 -27.596 5.996 1.00 0.00 C
230
+ ATOM 229 CB TRP A 30 3.031 -28.784 6.231 1.00 0.00 C
231
+ ATOM 230 O TRP A 30 4.783 -26.537 6.450 1.00 0.00 O
232
+ ATOM 231 CG TRP A 30 2.272 -29.962 6.763 1.00 0.00 C
233
+ ATOM 232 CD1 TRP A 30 1.896 -30.184 8.059 1.00 0.00 C
234
+ ATOM 233 CD2 TRP A 30 1.801 -31.086 6.012 1.00 0.00 C
235
+ ATOM 234 CE2 TRP A 30 1.147 -31.950 6.918 1.00 0.00 C
236
+ ATOM 235 CE3 TRP A 30 1.869 -31.445 4.659 1.00 0.00 C
237
+ ATOM 236 NE1 TRP A 30 1.220 -31.377 8.159 1.00 0.00 N
238
+ ATOM 237 CH2 TRP A 30 0.644 -33.481 5.184 1.00 0.00 C
239
+ ATOM 238 CZ2 TRP A 30 0.563 -33.153 6.513 1.00 0.00 C
240
+ ATOM 239 CZ3 TRP A 30 1.288 -32.643 4.259 1.00 0.00 C
241
+ ATOM 240 N VAL A 31 6.203 -27.693 5.167 1.00 0.00 N
242
+ ATOM 241 CA VAL A 31 7.072 -26.534 4.991 1.00 0.00 C
243
+ ATOM 242 C VAL A 31 6.839 -25.917 3.613 1.00 0.00 C
244
+ ATOM 243 CB VAL A 31 8.561 -26.909 5.162 1.00 0.00 C
245
+ ATOM 244 O VAL A 31 7.415 -24.877 3.287 1.00 0.00 O
246
+ ATOM 245 CG1 VAL A 31 8.845 -27.352 6.596 1.00 0.00 C
247
+ ATOM 246 CG2 VAL A 31 8.951 -28.006 4.172 1.00 0.00 C
248
+ ATOM 247 N ALA A 32 6.005 -26.559 2.815 1.00 0.00 N
249
+ ATOM 248 CA ALA A 32 5.751 -26.053 1.469 1.00 0.00 C
250
+ ATOM 249 C ALA A 32 4.272 -26.168 1.110 1.00 0.00 C
251
+ ATOM 250 CB ALA A 32 6.602 -26.806 0.448 1.00 0.00 C
252
+ ATOM 251 O ALA A 32 3.555 -27.004 1.663 1.00 0.00 O
253
+ ATOM 252 N GLY A 33 3.832 -25.305 0.277 1.00 0.00 N
254
+ ATOM 253 CA GLY A 33 2.489 -25.324 -0.279 1.00 0.00 C
255
+ ATOM 254 C GLY A 33 2.461 -25.118 -1.782 1.00 0.00 C
256
+ ATOM 255 O GLY A 33 3.331 -24.443 -2.337 1.00 0.00 O
257
+ ATOM 256 N VAL A 34 1.519 -25.758 -2.437 1.00 0.00 N
258
+ ATOM 257 CA VAL A 34 1.212 -25.467 -3.833 1.00 0.00 C
259
+ ATOM 258 C VAL A 34 -0.101 -24.694 -3.925 1.00 0.00 C
260
+ ATOM 259 CB VAL A 34 1.129 -26.759 -4.677 1.00 0.00 C
261
+ ATOM 260 O VAL A 34 -1.166 -25.226 -3.603 1.00 0.00 O
262
+ ATOM 261 CG1 VAL A 34 0.774 -26.436 -6.127 1.00 0.00 C
263
+ ATOM 262 CG2 VAL A 34 2.447 -27.528 -4.606 1.00 0.00 C
264
+ ATOM 263 N PHE A 35 0.040 -23.454 -4.287 1.00 0.00 N
265
+ ATOM 264 CA PHE A 35 -1.087 -22.542 -4.443 1.00 0.00 C
266
+ ATOM 265 C PHE A 35 -1.666 -22.632 -5.850 1.00 0.00 C
267
+ ATOM 266 CB PHE A 35 -0.662 -21.102 -4.142 1.00 0.00 C
268
+ ATOM 267 O PHE A 35 -0.988 -22.310 -6.828 1.00 0.00 O
269
+ ATOM 268 CG PHE A 35 -1.805 -20.122 -4.126 1.00 0.00 C
270
+ ATOM 269 CD1 PHE A 35 -1.996 -19.240 -5.182 1.00 0.00 C
271
+ ATOM 270 CD2 PHE A 35 -2.689 -20.084 -3.055 1.00 0.00 C
272
+ ATOM 271 CE1 PHE A 35 -3.053 -18.332 -5.171 1.00 0.00 C
273
+ ATOM 272 CE2 PHE A 35 -3.746 -19.180 -3.037 1.00 0.00 C
274
+ ATOM 273 CZ PHE A 35 -3.926 -18.305 -4.095 1.00 0.00 C
275
+ ATOM 274 N VAL A 36 -2.904 -23.081 -5.982 1.00 0.00 N
276
+ ATOM 275 CA VAL A 36 -3.585 -23.327 -7.249 1.00 0.00 C
277
+ ATOM 276 C VAL A 36 -4.779 -22.386 -7.386 1.00 0.00 C
278
+ ATOM 277 CB VAL A 36 -4.048 -24.797 -7.368 1.00 0.00 C
279
+ ATOM 278 O VAL A 36 -5.676 -22.385 -6.539 1.00 0.00 O
280
+ ATOM 279 CG1 VAL A 36 -4.531 -25.098 -8.786 1.00 0.00 C
281
+ ATOM 280 CG2 VAL A 36 -2.919 -25.746 -6.972 1.00 0.00 C
282
+ ATOM 281 N TYR A 37 -4.808 -21.595 -8.434 1.00 0.00 N
283
+ ATOM 282 CA TYR A 37 -5.871 -20.604 -8.556 1.00 0.00 C
284
+ ATOM 283 C TYR A 37 -6.174 -20.305 -10.020 1.00 0.00 C
285
+ ATOM 284 CB TYR A 37 -5.489 -19.312 -7.828 1.00 0.00 C
286
+ ATOM 285 O TYR A 37 -5.428 -20.719 -10.910 1.00 0.00 O
287
+ ATOM 286 CG TYR A 37 -4.365 -18.553 -8.488 1.00 0.00 C
288
+ ATOM 287 CD1 TYR A 37 -3.039 -18.950 -8.324 1.00 0.00 C
289
+ ATOM 288 CD2 TYR A 37 -4.624 -17.437 -9.277 1.00 0.00 C
290
+ ATOM 289 CE1 TYR A 37 -1.999 -18.252 -8.930 1.00 0.00 C
291
+ ATOM 290 CE2 TYR A 37 -3.592 -16.732 -9.887 1.00 0.00 C
292
+ ATOM 291 OH TYR A 37 -1.259 -16.453 -10.310 1.00 0.00 O
293
+ ATOM 292 CZ TYR A 37 -2.285 -17.147 -9.708 1.00 0.00 C
294
+ ATOM 293 N GLY A 38 -7.346 -19.728 -10.229 1.00 0.00 N
295
+ ATOM 294 CA GLY A 38 -7.789 -19.421 -11.580 1.00 0.00 C
296
+ ATOM 295 C GLY A 38 -8.687 -20.490 -12.171 1.00 0.00 C
297
+ ATOM 296 O GLY A 38 -9.260 -21.302 -11.439 1.00 0.00 O
298
+ ATOM 297 N GLY A 39 -8.863 -20.356 -13.525 1.00 0.00 N
299
+ ATOM 298 CA GLY A 39 -9.805 -21.260 -14.166 1.00 0.00 C
300
+ ATOM 299 C GLY A 39 -11.236 -21.051 -13.711 1.00 0.00 C
301
+ ATOM 300 O GLY A 39 -11.629 -19.932 -13.373 1.00 0.00 O
302
+ ATOM 301 N SER A 40 -11.990 -22.075 -13.884 1.00 0.00 N
303
+ ATOM 302 CA SER A 40 -13.355 -22.024 -13.371 1.00 0.00 C
304
+ ATOM 303 C SER A 40 -13.453 -22.672 -11.994 1.00 0.00 C
305
+ ATOM 304 CB SER A 40 -14.319 -22.714 -14.338 1.00 0.00 C
306
+ ATOM 305 O SER A 40 -12.629 -23.517 -11.640 1.00 0.00 O
307
+ ATOM 306 OG SER A 40 -14.160 -24.122 -14.285 1.00 0.00 O
308
+ ATOM 307 N LYS A 41 -14.438 -22.321 -11.290 1.00 0.00 N
309
+ ATOM 308 CA LYS A 41 -14.691 -22.943 -9.992 1.00 0.00 C
310
+ ATOM 309 C LYS A 41 -14.788 -24.460 -10.118 1.00 0.00 C
311
+ ATOM 310 CB LYS A 41 -15.972 -22.384 -9.371 1.00 0.00 C
312
+ ATOM 311 O LYS A 41 -14.237 -25.193 -9.296 1.00 0.00 O
313
+ ATOM 312 CG LYS A 41 -16.295 -22.957 -7.998 1.00 0.00 C
314
+ ATOM 313 CD LYS A 41 -17.583 -22.369 -7.436 1.00 0.00 C
315
+ ATOM 314 CE LYS A 41 -17.937 -22.983 -6.088 1.00 0.00 C
316
+ ATOM 315 NZ LYS A 41 -19.195 -22.405 -5.530 1.00 0.00 N
317
+ ATOM 316 N THR A 42 -15.460 -24.928 -11.169 1.00 0.00 N
318
+ ATOM 317 CA THR A 42 -15.646 -26.359 -11.382 1.00 0.00 C
319
+ ATOM 318 C THR A 42 -14.316 -27.036 -11.704 1.00 0.00 C
320
+ ATOM 319 CB THR A 42 -16.651 -26.630 -12.517 1.00 0.00 C
321
+ ATOM 320 O THR A 42 -14.021 -28.115 -11.187 1.00 0.00 O
322
+ ATOM 321 CG2 THR A 42 -16.879 -28.126 -12.705 1.00 0.00 C
323
+ ATOM 322 OG1 THR A 42 -17.900 -26.003 -12.200 1.00 0.00 O
324
+ ATOM 323 N SER A 43 -13.539 -26.419 -12.556 1.00 0.00 N
325
+ ATOM 324 CA SER A 43 -12.238 -26.984 -12.894 1.00 0.00 C
326
+ ATOM 325 C SER A 43 -11.345 -27.094 -11.663 1.00 0.00 C
327
+ ATOM 326 CB SER A 43 -11.545 -26.135 -13.961 1.00 0.00 C
328
+ ATOM 327 O SER A 43 -10.687 -28.115 -11.456 1.00 0.00 O
329
+ ATOM 328 OG SER A 43 -12.293 -26.133 -15.165 1.00 0.00 O
330
+ ATOM 329 N LEU A 44 -11.387 -26.118 -10.839 1.00 0.00 N
331
+ ATOM 330 CA LEU A 44 -10.582 -26.130 -9.622 1.00 0.00 C
332
+ ATOM 331 C LEU A 44 -11.100 -27.173 -8.638 1.00 0.00 C
333
+ ATOM 332 CB LEU A 44 -10.581 -24.747 -8.967 1.00 0.00 C
334
+ ATOM 333 O LEU A 44 -10.312 -27.866 -7.989 1.00 0.00 O
335
+ ATOM 334 CG LEU A 44 -9.553 -23.746 -9.496 1.00 0.00 C
336
+ ATOM 335 CD1 LEU A 44 -9.704 -22.405 -8.784 1.00 0.00 C
337
+ ATOM 336 CD2 LEU A 44 -8.140 -24.290 -9.328 1.00 0.00 C
338
+ ATOM 337 N TYR A 45 -12.372 -27.240 -8.523 1.00 0.00 N
339
+ ATOM 338 CA TYR A 45 -12.971 -28.253 -7.659 1.00 0.00 C
340
+ ATOM 339 C TYR A 45 -12.551 -29.653 -8.090 1.00 0.00 C
341
+ ATOM 340 CB TYR A 45 -14.497 -28.138 -7.672 1.00 0.00 C
342
+ ATOM 341 O TYR A 45 -12.119 -30.460 -7.264 1.00 0.00 O
343
+ ATOM 342 CG TYR A 45 -15.196 -29.244 -6.918 1.00 0.00 C
344
+ ATOM 343 CD1 TYR A 45 -15.732 -30.339 -7.589 1.00 0.00 C
345
+ ATOM 344 CD2 TYR A 45 -15.321 -29.192 -5.534 1.00 0.00 C
346
+ ATOM 345 CE1 TYR A 45 -16.378 -31.360 -6.898 1.00 0.00 C
347
+ ATOM 346 CE2 TYR A 45 -15.966 -30.206 -4.833 1.00 0.00 C
348
+ ATOM 347 OH TYR A 45 -17.128 -32.292 -4.833 1.00 0.00 O
349
+ ATOM 348 CZ TYR A 45 -16.489 -31.284 -5.522 1.00 0.00 C
350
+ ATOM 349 N ASN A 46 -12.683 -29.905 -9.389 1.00 0.00 N
351
+ ATOM 350 CA ASN A 46 -12.294 -31.209 -9.916 1.00 0.00 C
352
+ ATOM 351 C ASN A 46 -10.812 -31.488 -9.682 1.00 0.00 C
353
+ ATOM 352 CB ASN A 46 -12.625 -31.306 -11.406 1.00 0.00 C
354
+ ATOM 353 O ASN A 46 -10.442 -32.581 -9.252 1.00 0.00 O
355
+ ATOM 354 CG ASN A 46 -14.117 -31.288 -11.676 1.00 0.00 C
356
+ ATOM 355 ND2 ASN A 46 -14.494 -30.939 -12.901 1.00 0.00 N
357
+ ATOM 356 OD1 ASN A 46 -14.923 -31.586 -10.791 1.00 0.00 O
358
+ ATOM 357 N LEU A 47 -10.030 -30.534 -9.932 1.00 0.00 N
359
+ ATOM 358 CA LEU A 47 -8.591 -30.690 -9.754 1.00 0.00 C
360
+ ATOM 359 C LEU A 47 -8.247 -30.919 -8.286 1.00 0.00 C
361
+ ATOM 360 CB LEU A 47 -7.848 -29.459 -10.279 1.00 0.00 C
362
+ ATOM 361 O LEU A 47 -7.412 -31.767 -7.963 1.00 0.00 O
363
+ ATOM 362 CG LEU A 47 -6.321 -29.506 -10.205 1.00 0.00 C
364
+ ATOM 363 CD1 LEU A 47 -5.792 -30.724 -10.956 1.00 0.00 C
365
+ ATOM 364 CD2 LEU A 47 -5.719 -28.223 -10.767 1.00 0.00 C
366
+ ATOM 365 N ARG A 48 -8.893 -30.263 -7.393 1.00 0.00 N
367
+ ATOM 366 CA ARG A 48 -8.680 -30.446 -5.961 1.00 0.00 C
368
+ ATOM 367 C ARG A 48 -9.002 -31.875 -5.539 1.00 0.00 C
369
+ ATOM 368 CB ARG A 48 -9.531 -29.458 -5.160 1.00 0.00 C
370
+ ATOM 369 O ARG A 48 -8.214 -32.513 -4.836 1.00 0.00 O
371
+ ATOM 370 CG ARG A 48 -9.401 -29.615 -3.653 1.00 0.00 C
372
+ ATOM 371 CD ARG A 48 -10.285 -28.625 -2.905 1.00 0.00 C
373
+ ATOM 372 NE ARG A 48 -10.323 -28.913 -1.474 1.00 0.00 N
374
+ ATOM 373 NH1 ARG A 48 -12.171 -30.295 -1.593 1.00 0.00 N
375
+ ATOM 374 NH2 ARG A 48 -11.163 -29.893 0.426 1.00 0.00 N
376
+ ATOM 375 CZ ARG A 48 -11.219 -29.700 -0.884 1.00 0.00 C
377
+ ATOM 376 N ARG A 49 -10.089 -32.331 -5.977 1.00 0.00 N
378
+ ATOM 377 CA ARG A 49 -10.504 -33.689 -5.642 1.00 0.00 C
379
+ ATOM 378 C ARG A 49 -9.554 -34.717 -6.248 1.00 0.00 C
380
+ ATOM 379 CB ARG A 49 -11.933 -33.949 -6.122 1.00 0.00 C
381
+ ATOM 380 O ARG A 49 -9.175 -35.686 -5.587 1.00 0.00 O
382
+ ATOM 381 CG ARG A 49 -12.984 -33.116 -5.407 1.00 0.00 C
383
+ ATOM 382 CD ARG A 49 -13.078 -33.473 -3.930 1.00 0.00 C
384
+ ATOM 383 NE ARG A 49 -13.630 -34.810 -3.733 1.00 0.00 N
385
+ ATOM 384 NH1 ARG A 49 -14.691 -34.302 -1.744 1.00 0.00 N
386
+ ATOM 385 NH2 ARG A 49 -14.834 -36.417 -2.618 1.00 0.00 N
387
+ ATOM 386 CZ ARG A 49 -14.384 -35.173 -2.698 1.00 0.00 C
388
+ ATOM 387 N GLY A 50 -9.213 -34.471 -7.519 1.00 0.00 N
389
+ ATOM 388 CA GLY A 50 -8.237 -35.346 -8.149 1.00 0.00 C
390
+ ATOM 389 C GLY A 50 -6.894 -35.348 -7.442 1.00 0.00 C
391
+ ATOM 390 O GLY A 50 -6.281 -36.403 -7.265 1.00 0.00 O
392
+ ATOM 391 N THR A 51 -6.455 -34.188 -6.982 1.00 0.00 N
393
+ ATOM 392 CA THR A 51 -5.194 -34.078 -6.256 1.00 0.00 C
394
+ ATOM 393 C THR A 51 -5.262 -34.837 -4.935 1.00 0.00 C
395
+ ATOM 394 CB THR A 51 -4.831 -32.606 -5.988 1.00 0.00 C
396
+ ATOM 395 O THR A 51 -4.319 -35.541 -4.568 1.00 0.00 O
397
+ ATOM 396 CG2 THR A 51 -3.504 -32.494 -5.244 1.00 0.00 C
398
+ ATOM 397 OG1 THR A 51 -4.726 -31.910 -7.236 1.00 0.00 O
399
+ ATOM 398 N ALA A 52 -6.387 -34.752 -4.266 1.00 0.00 N
400
+ ATOM 399 CA ALA A 52 -6.584 -35.478 -3.015 1.00 0.00 C
401
+ ATOM 400 C ALA A 52 -6.513 -36.986 -3.238 1.00 0.00 C
402
+ ATOM 401 CB ALA A 52 -7.921 -35.099 -2.384 1.00 0.00 C
403
+ ATOM 402 O ALA A 52 -5.984 -37.720 -2.401 1.00 0.00 O
404
+ ATOM 403 N LEU A 53 -6.972 -37.428 -4.354 1.00 0.00 N
405
+ ATOM 404 CA LEU A 53 -6.927 -38.846 -4.693 1.00 0.00 C
406
+ ATOM 405 C LEU A 53 -5.520 -39.260 -5.111 1.00 0.00 C
407
+ ATOM 406 CB LEU A 53 -7.920 -39.160 -5.814 1.00 0.00 C
408
+ ATOM 407 O LEU A 53 -5.083 -40.374 -4.814 1.00 0.00 O
409
+ ATOM 408 CG LEU A 53 -9.403 -39.110 -5.441 1.00 0.00 C
410
+ ATOM 409 CD1 LEU A 53 -10.268 -39.347 -6.675 1.00 0.00 C
411
+ ATOM 410 CD2 LEU A 53 -9.716 -40.135 -4.357 1.00 0.00 C
412
+ ATOM 411 N ALA A 54 -4.856 -38.417 -5.780 1.00 0.00 N
413
+ ATOM 412 CA ALA A 54 -3.523 -38.731 -6.286 1.00 0.00 C
414
+ ATOM 413 C ALA A 54 -2.497 -38.744 -5.157 1.00 0.00 C
415
+ ATOM 414 CB ALA A 54 -3.113 -37.729 -7.363 1.00 0.00 C
416
+ ATOM 415 O ALA A 54 -1.529 -39.507 -5.198 1.00 0.00 O
417
+ ATOM 416 N ILE A 55 -2.693 -37.847 -4.177 1.00 0.00 N
418
+ ATOM 417 CA ILE A 55 -1.791 -37.705 -3.039 1.00 0.00 C
419
+ ATOM 418 C ILE A 55 -2.595 -37.713 -1.740 1.00 0.00 C
420
+ ATOM 419 CB ILE A 55 -0.948 -36.414 -3.142 1.00 0.00 C
421
+ ATOM 420 O ILE A 55 -2.750 -36.674 -1.093 1.00 0.00 O
422
+ ATOM 421 CG1 ILE A 55 -0.409 -36.241 -4.566 1.00 0.00 C
423
+ ATOM 422 CG2 ILE A 55 0.194 -36.432 -2.122 1.00 0.00 C
424
+ ATOM 423 CD1 ILE A 55 0.297 -34.913 -4.803 1.00 0.00 C
425
+ ATOM 424 N PRO A 56 -2.939 -38.853 -1.315 1.00 0.00 N
426
+ ATOM 425 CA PRO A 56 -3.820 -38.928 -0.148 1.00 0.00 C
427
+ ATOM 426 C PRO A 56 -3.156 -38.417 1.128 1.00 0.00 C
428
+ ATOM 427 CB PRO A 56 -4.135 -40.423 -0.040 1.00 0.00 C
429
+ ATOM 428 O PRO A 56 -3.846 -37.993 2.060 1.00 0.00 O
430
+ ATOM 429 CG PRO A 56 -3.828 -40.977 -1.393 1.00 0.00 C
431
+ ATOM 430 CD PRO A 56 -2.807 -40.094 -2.050 1.00 0.00 C
432
+ ATOM 431 N GLN A 57 -1.896 -38.419 1.197 1.00 0.00 N
433
+ ATOM 432 CA GLN A 57 -1.151 -38.024 2.388 1.00 0.00 C
434
+ ATOM 433 C GLN A 57 -1.063 -36.505 2.502 1.00 0.00 C
435
+ ATOM 434 CB GLN A 57 0.253 -38.630 2.369 1.00 0.00 C
436
+ ATOM 435 O GLN A 57 -0.695 -35.977 3.553 1.00 0.00 O
437
+ ATOM 436 CG GLN A 57 0.266 -40.152 2.427 1.00 0.00 C
438
+ ATOM 437 CD GLN A 57 0.061 -40.794 1.068 1.00 0.00 C
439
+ ATOM 438 NE2 GLN A 57 -0.031 -42.119 1.046 1.00 0.00 N
440
+ ATOM 439 OE1 GLN A 57 -0.016 -40.104 0.046 1.00 0.00 O
441
+ ATOM 440 N CYS A 58 -1.361 -35.775 1.453 1.00 0.00 N
442
+ ATOM 441 CA CYS A 58 -1.255 -34.321 1.502 1.00 0.00 C
443
+ ATOM 442 C CYS A 58 -2.403 -33.717 2.301 1.00 0.00 C
444
+ ATOM 443 CB CYS A 58 -1.241 -33.736 0.090 1.00 0.00 C
445
+ ATOM 444 O CYS A 58 -3.345 -34.419 2.669 1.00 0.00 O
446
+ ATOM 445 SG CYS A 58 -2.864 -33.713 -0.704 1.00 0.00 S
447
+ ATOM 446 N ARG A 59 -2.233 -32.444 2.677 1.00 0.00 N
448
+ ATOM 447 CA ARG A 59 -3.320 -31.648 3.238 1.00 0.00 C
449
+ ATOM 448 C ARG A 59 -3.777 -30.574 2.255 1.00 0.00 C
450
+ ATOM 449 CB ARG A 59 -2.888 -31.001 4.556 1.00 0.00 C
451
+ ATOM 450 O ARG A 59 -2.954 -29.963 1.569 1.00 0.00 O
452
+ ATOM 451 CG ARG A 59 -2.403 -31.996 5.599 1.00 0.00 C
453
+ ATOM 452 CD ARG A 59 -3.533 -32.882 6.101 1.00 0.00 C
454
+ ATOM 453 NE ARG A 59 -3.084 -33.780 7.163 1.00 0.00 N
455
+ ATOM 454 NH1 ARG A 59 -2.055 -35.281 5.739 1.00 0.00 N
456
+ ATOM 455 NH2 ARG A 59 -2.034 -35.641 8.003 1.00 0.00 N
457
+ ATOM 456 CZ ARG A 59 -2.392 -34.899 6.966 1.00 0.00 C
458
+ ATOM 457 N LEU A 60 -5.053 -30.438 2.198 1.00 0.00 N
459
+ ATOM 458 CA LEU A 60 -5.609 -29.460 1.269 1.00 0.00 C
460
+ ATOM 459 C LEU A 60 -6.551 -28.502 1.990 1.00 0.00 C
461
+ ATOM 460 CB LEU A 60 -6.350 -30.163 0.130 1.00 0.00 C
462
+ ATOM 461 O LEU A 60 -7.332 -28.921 2.848 1.00 0.00 O
463
+ ATOM 462 CG LEU A 60 -5.488 -30.964 -0.848 1.00 0.00 C
464
+ ATOM 463 CD1 LEU A 60 -6.331 -32.019 -1.557 1.00 0.00 C
465
+ ATOM 464 CD2 LEU A 60 -4.823 -30.037 -1.858 1.00 0.00 C
466
+ ATOM 465 N THR A 61 -6.467 -27.285 1.607 1.00 0.00 N
467
+ ATOM 466 CA THR A 61 -7.489 -26.353 2.072 1.00 0.00 C
468
+ ATOM 467 C THR A 61 -8.816 -26.609 1.364 1.00 0.00 C
469
+ ATOM 468 CB THR A 61 -7.057 -24.893 1.845 1.00 0.00 C
470
+ ATOM 469 O THR A 61 -8.847 -27.213 0.290 1.00 0.00 O
471
+ ATOM 470 CG2 THR A 61 -5.688 -24.622 2.461 1.00 0.00 C
472
+ ATOM 471 OG1 THR A 61 -6.995 -24.631 0.437 1.00 0.00 O
473
+ ATOM 472 N PRO A 62 -9.903 -26.100 1.899 1.00 0.00 N
474
+ ATOM 473 CA PRO A 62 -11.126 -26.019 1.097 1.00 0.00 C
475
+ ATOM 474 C PRO A 62 -10.972 -25.114 -0.124 1.00 0.00 C
476
+ ATOM 475 CB PRO A 62 -12.153 -25.443 2.076 1.00 0.00 C
477
+ ATOM 476 O PRO A 62 -9.991 -24.371 -0.226 1.00 0.00 O
478
+ ATOM 477 CG PRO A 62 -11.583 -25.715 3.430 1.00 0.00 C
479
+ ATOM 478 CD PRO A 62 -10.084 -25.674 3.334 1.00 0.00 C
480
+ ATOM 479 N LEU A 63 -11.892 -25.307 -1.063 1.00 0.00 N
481
+ ATOM 480 CA LEU A 63 -11.978 -24.341 -2.153 1.00 0.00 C
482
+ ATOM 481 C LEU A 63 -12.471 -22.990 -1.646 1.00 0.00 C
483
+ ATOM 482 CB LEU A 63 -12.908 -24.858 -3.254 1.00 0.00 C
484
+ ATOM 483 O LEU A 63 -13.567 -22.894 -1.092 1.00 0.00 O
485
+ ATOM 484 CG LEU A 63 -12.855 -24.115 -4.590 1.00 0.00 C
486
+ ATOM 485 CD1 LEU A 63 -11.507 -24.337 -5.266 1.00 0.00 C
487
+ ATOM 486 CD2 LEU A 63 -13.995 -24.564 -5.498 1.00 0.00 C
488
+ ATOM 487 N SER A 64 -11.637 -21.968 -1.869 1.00 0.00 N
489
+ ATOM 488 CA SER A 64 -11.946 -20.631 -1.372 1.00 0.00 C
490
+ ATOM 489 C SER A 64 -11.804 -19.586 -2.473 1.00 0.00 C
491
+ ATOM 490 CB SER A 64 -11.035 -20.272 -0.197 1.00 0.00 C
492
+ ATOM 491 O SER A 64 -11.424 -19.911 -3.600 1.00 0.00 O
493
+ ATOM 492 OG SER A 64 -11.191 -21.201 0.862 1.00 0.00 O
494
+ ATOM 493 N ARG A 65 -12.222 -18.373 -2.149 1.00 0.00 N
495
+ ATOM 494 CA ARG A 65 -12.084 -17.259 -3.082 1.00 0.00 C
496
+ ATOM 495 C ARG A 65 -10.971 -16.312 -2.644 1.00 0.00 C
497
+ ATOM 496 CB ARG A 65 -13.404 -16.495 -3.207 1.00 0.00 C
498
+ ATOM 497 O ARG A 65 -10.803 -16.054 -1.450 1.00 0.00 O
499
+ ATOM 498 CG ARG A 65 -14.496 -17.264 -3.932 1.00 0.00 C
500
+ ATOM 499 CD ARG A 65 -15.734 -16.409 -4.157 1.00 0.00 C
501
+ ATOM 500 NE ARG A 65 -16.796 -17.163 -4.819 1.00 0.00 N
502
+ ATOM 501 NH1 ARG A 65 -17.925 -15.298 -5.585 1.00 0.00 N
503
+ ATOM 502 NH2 ARG A 65 -18.723 -17.397 -6.047 1.00 0.00 N
504
+ ATOM 503 CZ ARG A 65 -17.812 -16.618 -5.482 1.00 0.00 C
505
+ ATOM 504 N LEU A 66 -10.262 -15.817 -3.639 1.00 0.00 N
506
+ ATOM 505 CA LEU A 66 -9.242 -14.811 -3.364 1.00 0.00 C
507
+ ATOM 506 C LEU A 66 -9.876 -13.513 -2.876 1.00 0.00 C
508
+ ATOM 507 CB LEU A 66 -8.404 -14.543 -4.617 1.00 0.00 C
509
+ ATOM 508 O LEU A 66 -11.018 -13.207 -3.223 1.00 0.00 O
510
+ ATOM 509 CG LEU A 66 -7.416 -15.639 -5.019 1.00 0.00 C
511
+ ATOM 510 CD1 LEU A 66 -6.739 -15.284 -6.339 1.00 0.00 C
512
+ ATOM 511 CD2 LEU A 66 -6.380 -15.856 -3.923 1.00 0.00 C
513
+ ATOM 512 N PRO A 67 -9.119 -12.780 -2.050 1.00 0.00 N
514
+ ATOM 513 CA PRO A 67 -9.613 -11.464 -1.640 1.00 0.00 C
515
+ ATOM 514 C PRO A 67 -9.750 -10.493 -2.811 1.00 0.00 C
516
+ ATOM 515 CB PRO A 67 -8.551 -10.980 -0.651 1.00 0.00 C
517
+ ATOM 516 O PRO A 67 -9.095 -10.667 -3.842 1.00 0.00 O
518
+ ATOM 517 CG PRO A 67 -7.307 -11.712 -1.039 1.00 0.00 C
519
+ ATOM 518 CD PRO A 67 -7.698 -13.028 -1.648 1.00 0.00 C
520
+ ATOM 519 N PHE A 68 -10.721 -9.619 -2.693 1.00 0.00 N
521
+ ATOM 520 CA PHE A 68 -10.929 -8.565 -3.678 1.00 0.00 C
522
+ ATOM 521 C PHE A 68 -10.870 -7.191 -3.022 1.00 0.00 C
523
+ ATOM 522 CB PHE A 68 -12.273 -8.750 -4.389 1.00 0.00 C
524
+ ATOM 523 O PHE A 68 -11.458 -6.979 -1.960 1.00 0.00 O
525
+ ATOM 524 CG PHE A 68 -12.556 -7.704 -5.434 1.00 0.00 C
526
+ ATOM 525 CD1 PHE A 68 -13.475 -6.689 -5.191 1.00 0.00 C
527
+ ATOM 526 CD2 PHE A 68 -11.904 -7.735 -6.660 1.00 0.00 C
528
+ ATOM 527 CE1 PHE A 68 -13.738 -5.719 -6.155 1.00 0.00 C
529
+ ATOM 528 CE2 PHE A 68 -12.163 -6.770 -7.629 1.00 0.00 C
530
+ ATOM 529 CZ PHE A 68 -13.081 -5.763 -7.375 1.00 0.00 C
531
+ ATOM 530 N GLY A 69 -10.161 -6.265 -3.611 1.00 0.00 N
532
+ ATOM 531 CA GLY A 69 -10.083 -4.884 -3.167 1.00 0.00 C
533
+ ATOM 532 C GLY A 69 -8.992 -4.648 -2.139 1.00 0.00 C
534
+ ATOM 533 O GLY A 69 -7.993 -5.368 -2.110 1.00 0.00 O
535
+ ATOM 534 N MET A 70 -9.082 -3.465 -1.509 1.00 0.00 N
536
+ ATOM 535 CA MET A 70 -8.060 -3.003 -0.574 1.00 0.00 C
537
+ ATOM 536 C MET A 70 -8.432 -3.362 0.861 1.00 0.00 C
538
+ ATOM 537 CB MET A 70 -7.859 -1.491 -0.700 1.00 0.00 C
539
+ ATOM 538 O MET A 70 -9.599 -3.625 1.156 1.00 0.00 O
540
+ ATOM 539 CG MET A 70 -7.344 -1.053 -2.061 1.00 0.00 C
541
+ ATOM 540 SD MET A 70 -6.742 0.680 -2.059 1.00 0.00 S
542
+ ATOM 541 CE MET A 70 -7.848 1.405 -3.302 1.00 0.00 C
543
+ ATOM 542 N ALA A 71 -7.451 -3.687 1.665 1.00 0.00 N
544
+ ATOM 543 CA ALA A 71 -7.644 -3.856 3.103 1.00 0.00 C
545
+ ATOM 544 C ALA A 71 -8.504 -2.734 3.676 1.00 0.00 C
546
+ ATOM 545 CB ALA A 71 -6.296 -3.907 3.819 1.00 0.00 C
547
+ ATOM 546 O ALA A 71 -8.390 -1.579 3.258 1.00 0.00 O
548
+ ATOM 547 N PRO A 72 -9.623 -3.193 4.289 1.00 0.00 N
549
+ ATOM 548 CA PRO A 72 -10.381 -2.109 4.916 1.00 0.00 C
550
+ ATOM 549 C PRO A 72 -9.491 -1.131 5.681 1.00 0.00 C
551
+ ATOM 550 CB PRO A 72 -11.327 -2.844 5.869 1.00 0.00 C
552
+ ATOM 551 O PRO A 72 -8.446 -1.523 6.207 1.00 0.00 O
553
+ ATOM 552 CG PRO A 72 -10.875 -4.268 5.831 1.00 0.00 C
554
+ ATOM 553 CD PRO A 72 -9.803 -4.401 4.789 1.00 0.00 C
555
+ ATOM 554 N GLY A 73 -9.521 0.251 5.201 1.00 0.00 N
556
+ ATOM 555 CA GLY A 73 -8.778 1.255 5.948 1.00 0.00 C
557
+ ATOM 556 C GLY A 73 -8.939 1.121 7.450 1.00 0.00 C
558
+ ATOM 557 O GLY A 73 -9.648 0.233 7.927 1.00 0.00 O
559
+ ATOM 558 N PRO A 74 -8.068 1.900 8.092 1.00 0.00 N
560
+ ATOM 559 CA PRO A 74 -8.214 1.972 9.547 1.00 0.00 C
561
+ ATOM 560 C PRO A 74 -9.587 2.485 9.978 1.00 0.00 C
562
+ ATOM 561 CB PRO A 74 -7.111 2.948 9.965 1.00 0.00 C
563
+ ATOM 562 O PRO A 74 -10.164 3.348 9.311 1.00 0.00 O
564
+ ATOM 563 CG PRO A 74 -6.735 3.661 8.706 1.00 0.00 C
565
+ ATOM 564 CD PRO A 74 -7.208 2.846 7.537 1.00 0.00 C
566
+ ATOM 565 N GLY A 75 -10.512 1.724 10.678 1.00 0.00 N
567
+ ATOM 566 CA GLY A 75 -11.812 2.043 11.248 1.00 0.00 C
568
+ ATOM 567 C GLY A 75 -12.660 0.815 11.522 1.00 0.00 C
569
+ ATOM 568 O GLY A 75 -12.232 -0.312 11.266 1.00 0.00 O
570
+ ATOM 569 N PRO A 76 -13.709 1.088 12.235 1.00 0.00 N
571
+ ATOM 570 CA PRO A 76 -14.466 -0.029 12.803 1.00 0.00 C
572
+ ATOM 571 C PRO A 76 -14.982 -0.995 11.738 1.00 0.00 C
573
+ ATOM 572 CB PRO A 76 -15.627 0.661 13.523 1.00 0.00 C
574
+ ATOM 573 O PRO A 76 -15.422 -2.100 12.062 1.00 0.00 O
575
+ ATOM 574 CG PRO A 76 -15.618 2.063 13.005 1.00 0.00 C
576
+ ATOM 575 CD PRO A 76 -14.284 2.327 12.368 1.00 0.00 C
577
+ ATOM 576 N GLN A 77 -15.553 -0.512 10.582 1.00 0.00 N
578
+ ATOM 577 CA GLN A 77 -16.343 -1.442 9.782 1.00 0.00 C
579
+ ATOM 578 C GLN A 77 -15.447 -2.320 8.914 1.00 0.00 C
580
+ ATOM 579 CB GLN A 77 -17.341 -0.682 8.906 1.00 0.00 C
581
+ ATOM 580 O GLN A 77 -14.780 -1.826 8.003 1.00 0.00 O
582
+ ATOM 581 CG GLN A 77 -18.596 -0.240 9.646 1.00 0.00 C
583
+ ATOM 582 CD GLN A 77 -19.679 0.271 8.714 1.00 0.00 C
584
+ ATOM 583 NE2 GLN A 77 -20.852 0.555 9.267 1.00 0.00 N
585
+ ATOM 584 OE1 GLN A 77 -19.461 0.410 7.506 1.00 0.00 O
586
+ ATOM 585 N PRO A 78 -14.970 -3.354 9.445 1.00 0.00 N
587
+ ATOM 586 CA PRO A 78 -14.420 -4.166 8.357 1.00 0.00 C
588
+ ATOM 587 C PRO A 78 -15.417 -4.388 7.224 1.00 0.00 C
589
+ ATOM 588 CB PRO A 78 -14.071 -5.488 9.045 1.00 0.00 C
590
+ ATOM 589 O PRO A 78 -16.506 -4.923 7.450 1.00 0.00 O
591
+ ATOM 590 CG PRO A 78 -14.774 -5.429 10.363 1.00 0.00 C
592
+ ATOM 591 CD PRO A 78 -15.244 -4.021 10.591 1.00 0.00 C
593
+ ATOM 592 N GLY A 79 -15.602 -3.402 6.344 1.00 0.00 N
594
+ ATOM 593 CA GLY A 79 -16.455 -3.857 5.258 1.00 0.00 C
595
+ ATOM 594 C GLY A 79 -16.218 -5.308 4.882 1.00 0.00 C
596
+ ATOM 595 O GLY A 79 -15.259 -5.927 5.346 1.00 0.00 O
597
+ ATOM 596 N PRO A 80 -17.373 -5.931 4.589 1.00 0.00 N
598
+ ATOM 597 CA PRO A 80 -17.144 -7.313 4.162 1.00 0.00 C
599
+ ATOM 598 C PRO A 80 -15.946 -7.452 3.226 1.00 0.00 C
600
+ ATOM 599 CB PRO A 80 -18.445 -7.679 3.442 1.00 0.00 C
601
+ ATOM 600 O PRO A 80 -15.686 -6.560 2.414 1.00 0.00 O
602
+ ATOM 601 CG PRO A 80 -19.151 -6.377 3.242 1.00 0.00 C
603
+ ATOM 602 CD PRO A 80 -18.486 -5.338 4.099 1.00 0.00 C
604
+ ATOM 603 N LEU A 81 -15.105 -8.258 3.660 1.00 0.00 N
605
+ ATOM 604 CA LEU A 81 -14.052 -8.622 2.719 1.00 0.00 C
606
+ ATOM 605 C LEU A 81 -14.634 -8.929 1.343 1.00 0.00 C
607
+ ATOM 606 CB LEU A 81 -13.266 -9.830 3.234 1.00 0.00 C
608
+ ATOM 607 O LEU A 81 -15.478 -9.817 1.206 1.00 0.00 O
609
+ ATOM 608 CG LEU A 81 -12.185 -9.542 4.278 1.00 0.00 C
610
+ ATOM 609 CD1 LEU A 81 -12.010 -10.740 5.205 1.00 0.00 C
611
+ ATOM 610 CD2 LEU A 81 -10.867 -9.187 3.600 1.00 0.00 C
612
+ ATOM 611 N ARG A 82 -14.438 -8.066 0.453 1.00 0.00 N
613
+ ATOM 612 CA ARG A 82 -14.845 -8.372 -0.914 1.00 0.00 C
614
+ ATOM 613 C ARG A 82 -14.035 -9.534 -1.479 1.00 0.00 C
615
+ ATOM 614 CB ARG A 82 -14.689 -7.141 -1.810 1.00 0.00 C
616
+ ATOM 615 O ARG A 82 -12.813 -9.579 -1.327 1.00 0.00 O
617
+ ATOM 616 CG ARG A 82 -15.621 -5.995 -1.449 1.00 0.00 C
618
+ ATOM 617 CD ARG A 82 -15.479 -4.828 -2.415 1.00 0.00 C
619
+ ATOM 618 NE ARG A 82 -16.357 -3.719 -2.053 1.00 0.00 N
620
+ ATOM 619 NH1 ARG A 82 -15.866 -2.448 -3.919 1.00 0.00 N
621
+ ATOM 620 NH2 ARG A 82 -17.346 -1.668 -2.353 1.00 0.00 N
622
+ ATOM 621 CZ ARG A 82 -16.521 -2.614 -2.776 1.00 0.00 C
623
+ ATOM 622 N GLU A 83 -14.765 -10.572 -1.814 1.00 0.00 N
624
+ ATOM 623 CA GLU A 83 -14.139 -11.729 -2.446 1.00 0.00 C
625
+ ATOM 624 C GLU A 83 -14.156 -11.604 -3.967 1.00 0.00 C
626
+ ATOM 625 CB GLU A 83 -14.839 -13.021 -2.018 1.00 0.00 C
627
+ ATOM 626 O GLU A 83 -15.132 -11.120 -4.545 1.00 0.00 O
628
+ ATOM 627 CG GLU A 83 -14.688 -13.341 -0.537 1.00 0.00 C
629
+ ATOM 628 CD GLU A 83 -15.322 -14.664 -0.141 1.00 0.00 C
630
+ ATOM 629 OE1 GLU A 83 -14.936 -15.234 0.904 1.00 0.00 O
631
+ ATOM 630 OE2 GLU A 83 -16.212 -15.136 -0.884 1.00 0.00 O
632
+ ATOM 631 N SER A 84 -13.099 -11.995 -4.523 1.00 0.00 N
633
+ ATOM 632 CA SER A 84 -13.032 -12.046 -5.980 1.00 0.00 C
634
+ ATOM 633 C SER A 84 -13.811 -13.239 -6.527 1.00 0.00 C
635
+ ATOM 634 CB SER A 84 -11.580 -12.117 -6.449 1.00 0.00 C
636
+ ATOM 635 O SER A 84 -14.294 -14.075 -5.761 1.00 0.00 O
637
+ ATOM 636 OG SER A 84 -11.133 -13.461 -6.502 1.00 0.00 O
638
+ ATOM 637 N ILE A 85 -13.938 -13.223 -7.874 1.00 0.00 N
639
+ ATOM 638 CA ILE A 85 -14.545 -14.371 -8.537 1.00 0.00 C
640
+ ATOM 639 C ILE A 85 -13.503 -15.474 -8.716 1.00 0.00 C
641
+ ATOM 640 CB ILE A 85 -15.153 -13.981 -9.903 1.00 0.00 C
642
+ ATOM 641 O ILE A 85 -13.844 -16.612 -9.045 1.00 0.00 O
643
+ ATOM 642 CG1 ILE A 85 -14.063 -13.443 -10.838 1.00 0.00 C
644
+ ATOM 643 CG2 ILE A 85 -16.275 -12.955 -9.721 1.00 0.00 C
645
+ ATOM 644 CD1 ILE A 85 -14.504 -13.310 -12.289 1.00 0.00 C
646
+ ATOM 645 N VAL A 86 -12.300 -15.191 -8.414 1.00 0.00 N
647
+ ATOM 646 CA VAL A 86 -11.216 -16.147 -8.615 1.00 0.00 C
648
+ ATOM 647 C VAL A 86 -11.140 -17.099 -7.424 1.00 0.00 C
649
+ ATOM 648 CB VAL A 86 -9.860 -15.433 -8.815 1.00 0.00 C
650
+ ATOM 649 O VAL A 86 -10.978 -16.662 -6.282 1.00 0.00 O
651
+ ATOM 650 CG1 VAL A 86 -8.744 -16.450 -9.047 1.00 0.00 C
652
+ ATOM 651 CG2 VAL A 86 -9.942 -14.450 -9.982 1.00 0.00 C
653
+ ATOM 652 N CYS A 87 -11.219 -18.358 -7.721 1.00 0.00 N
654
+ ATOM 653 CA CYS A 87 -11.121 -19.384 -6.689 1.00 0.00 C
655
+ ATOM 654 C CYS A 87 -9.695 -19.911 -6.578 1.00 0.00 C
656
+ ATOM 655 CB CYS A 87 -12.080 -20.536 -6.985 1.00 0.00 C
657
+ ATOM 656 O CYS A 87 -8.891 -19.736 -7.495 1.00 0.00 O
658
+ ATOM 657 SG CYS A 87 -13.823 -20.077 -6.883 1.00 0.00 S
659
+ ATOM 658 N TYR A 88 -9.435 -20.551 -5.373 1.00 0.00 N
660
+ ATOM 659 CA TYR A 88 -8.133 -21.173 -5.155 1.00 0.00 C
661
+ ATOM 660 C TYR A 88 -8.230 -22.298 -4.132 1.00 0.00 C
662
+ ATOM 661 CB TYR A 88 -7.110 -20.132 -4.691 1.00 0.00 C
663
+ ATOM 662 O TYR A 88 -9.207 -22.381 -3.383 1.00 0.00 O
664
+ ATOM 663 CG TYR A 88 -7.246 -19.754 -3.235 1.00 0.00 C
665
+ ATOM 664 CD1 TYR A 88 -8.145 -18.770 -2.832 1.00 0.00 C
666
+ ATOM 665 CD2 TYR A 88 -6.475 -20.382 -2.261 1.00 0.00 C
667
+ ATOM 666 CE1 TYR A 88 -8.272 -18.417 -1.492 1.00 0.00 C
668
+ ATOM 667 CE2 TYR A 88 -6.595 -20.037 -0.919 1.00 0.00 C
669
+ ATOM 668 OH TYR A 88 -7.616 -18.712 0.784 1.00 0.00 O
670
+ ATOM 669 CZ TYR A 88 -7.494 -19.056 -0.544 1.00 0.00 C
671
+ ATOM 670 N PHE A 89 -7.259 -23.180 -4.081 1.00 0.00 N
672
+ ATOM 671 CA PHE A 89 -6.929 -24.058 -2.966 1.00 0.00 C
673
+ ATOM 672 C PHE A 89 -5.419 -24.211 -2.826 1.00 0.00 C
674
+ ATOM 673 CB PHE A 89 -7.580 -25.433 -3.153 1.00 0.00 C
675
+ ATOM 674 O PHE A 89 -4.666 -23.843 -3.730 1.00 0.00 O
676
+ ATOM 675 CG PHE A 89 -6.975 -26.245 -4.266 1.00 0.00 C
677
+ ATOM 676 CD1 PHE A 89 -7.412 -26.087 -5.576 1.00 0.00 C
678
+ ATOM 677 CD2 PHE A 89 -5.969 -27.166 -4.003 1.00 0.00 C
679
+ ATOM 678 CE1 PHE A 89 -6.854 -26.838 -6.609 1.00 0.00 C
680
+ ATOM 679 CE2 PHE A 89 -5.407 -27.919 -5.030 1.00 0.00 C
681
+ ATOM 680 CZ PHE A 89 -5.851 -27.754 -6.332 1.00 0.00 C
682
+ ATOM 681 N MET A 90 -5.049 -24.652 -1.690 1.00 0.00 N
683
+ ATOM 682 CA MET A 90 -3.641 -24.927 -1.421 1.00 0.00 C
684
+ ATOM 683 C MET A 90 -3.433 -26.392 -1.054 1.00 0.00 C
685
+ ATOM 684 CB MET A 90 -3.122 -24.028 -0.299 1.00 0.00 C
686
+ ATOM 685 O MET A 90 -4.247 -26.979 -0.338 1.00 0.00 O
687
+ ATOM 686 CG MET A 90 -2.988 -22.566 -0.695 1.00 0.00 C
688
+ ATOM 687 SD MET A 90 -2.264 -21.538 0.641 1.00 0.00 S
689
+ ATOM 688 CE MET A 90 -0.619 -22.292 0.770 1.00 0.00 C
690
+ ATOM 689 N VAL A 91 -2.344 -26.906 -1.547 1.00 0.00 N
691
+ ATOM 690 CA VAL A 91 -1.864 -28.230 -1.165 1.00 0.00 C
692
+ ATOM 691 C VAL A 91 -0.638 -28.096 -0.264 1.00 0.00 C
693
+ ATOM 692 CB VAL A 91 -1.524 -29.090 -2.403 1.00 0.00 C
694
+ ATOM 693 O VAL A 91 0.377 -27.527 -0.669 1.00 0.00 O
695
+ ATOM 694 CG1 VAL A 91 -1.240 -30.535 -1.995 1.00 0.00 C
696
+ ATOM 695 CG2 VAL A 91 -2.662 -29.032 -3.421 1.00 0.00 C
697
+ ATOM 696 N PHE A 92 -0.648 -28.608 0.937 1.00 0.00 N
698
+ ATOM 697 CA PHE A 92 0.488 -28.601 1.852 1.00 0.00 C
699
+ ATOM 698 C PHE A 92 1.332 -29.858 1.676 1.00 0.00 C
700
+ ATOM 699 CB PHE A 92 0.010 -28.487 3.302 1.00 0.00 C
701
+ ATOM 700 O PHE A 92 0.798 -30.969 1.630 1.00 0.00 O
702
+ ATOM 701 CG PHE A 92 -0.674 -27.184 3.616 1.00 0.00 C
703
+ ATOM 702 CD1 PHE A 92 0.034 -26.126 4.173 1.00 0.00 C
704
+ ATOM 703 CD2 PHE A 92 -2.028 -27.017 3.353 1.00 0.00 C
705
+ ATOM 704 CE1 PHE A 92 -0.597 -24.920 4.464 1.00 0.00 C
706
+ ATOM 705 CE2 PHE A 92 -2.666 -25.814 3.641 1.00 0.00 C
707
+ ATOM 706 CZ PHE A 92 -1.949 -24.768 4.198 1.00 0.00 C
708
+ ATOM 707 N LEU A 93 2.594 -29.632 1.615 1.00 0.00 N
709
+ ATOM 708 CA LEU A 93 3.563 -30.697 1.390 1.00 0.00 C
710
+ ATOM 709 C LEU A 93 4.758 -30.552 2.327 1.00 0.00 C
711
+ ATOM 710 CB LEU A 93 4.038 -30.691 -0.066 1.00 0.00 C
712
+ ATOM 711 O LEU A 93 4.998 -29.472 2.870 1.00 0.00 O
713
+ ATOM 712 CG LEU A 93 2.961 -30.897 -1.131 1.00 0.00 C
714
+ ATOM 713 CD1 LEU A 93 3.471 -30.446 -2.497 1.00 0.00 C
715
+ ATOM 714 CD2 LEU A 93 2.523 -32.357 -1.175 1.00 0.00 C
716
+ ATOM 715 N GLN A 94 5.507 -31.612 2.459 1.00 0.00 N
717
+ ATOM 716 CA GLN A 94 6.546 -31.653 3.484 1.00 0.00 C
718
+ ATOM 717 C GLN A 94 7.900 -31.245 2.912 1.00 0.00 C
719
+ ATOM 718 CB GLN A 94 6.635 -33.048 4.102 1.00 0.00 C
720
+ ATOM 719 O GLN A 94 8.839 -30.969 3.662 1.00 0.00 O
721
+ ATOM 720 CG GLN A 94 5.436 -33.418 4.964 1.00 0.00 C
722
+ ATOM 721 CD GLN A 94 5.502 -34.841 5.485 1.00 0.00 C
723
+ ATOM 722 NE2 GLN A 94 5.188 -35.021 6.763 1.00 0.00 N
724
+ ATOM 723 OE1 GLN A 94 5.833 -35.773 4.743 1.00 0.00 O
725
+ ATOM 724 N THR A 95 8.074 -31.255 1.620 1.00 0.00 N
726
+ ATOM 725 CA THR A 95 9.340 -30.837 1.026 1.00 0.00 C
727
+ ATOM 726 C THR A 95 9.101 -29.878 -0.136 1.00 0.00 C
728
+ ATOM 727 CB THR A 95 10.152 -32.051 0.535 1.00 0.00 C
729
+ ATOM 728 O THR A 95 8.131 -30.026 -0.882 1.00 0.00 O
730
+ ATOM 729 CG2 THR A 95 10.238 -33.127 1.611 1.00 0.00 C
731
+ ATOM 730 OG1 THR A 95 9.521 -32.602 -0.628 1.00 0.00 O
732
+ ATOM 731 N HIS A 96 10.023 -28.949 -0.298 1.00 0.00 N
733
+ ATOM 732 CA HIS A 96 9.955 -27.986 -1.392 1.00 0.00 C
734
+ ATOM 733 C HIS A 96 10.141 -28.673 -2.741 1.00 0.00 C
735
+ ATOM 734 CB HIS A 96 11.008 -26.892 -1.210 1.00 0.00 C
736
+ ATOM 735 O HIS A 96 9.498 -28.301 -3.726 1.00 0.00 O
737
+ ATOM 736 CG HIS A 96 10.552 -25.759 -0.346 1.00 0.00 C
738
+ ATOM 737 CD2 HIS A 96 10.785 -25.489 0.960 1.00 0.00 C
739
+ ATOM 738 ND1 HIS A 96 9.752 -24.741 -0.815 1.00 0.00 N
740
+ ATOM 739 CE1 HIS A 96 9.512 -23.889 0.169 1.00 0.00 C
741
+ ATOM 740 NE2 HIS A 96 10.127 -24.320 1.256 1.00 0.00 N
742
+ ATOM 741 N ILE A 97 10.978 -29.645 -2.707 1.00 0.00 N
743
+ ATOM 742 CA ILE A 97 11.275 -30.319 -3.967 1.00 0.00 C
744
+ ATOM 743 C ILE A 97 10.019 -31.015 -4.487 1.00 0.00 C
745
+ ATOM 744 CB ILE A 97 12.425 -31.338 -3.807 1.00 0.00 C
746
+ ATOM 745 O ILE A 97 9.701 -30.929 -5.675 1.00 0.00 O
747
+ ATOM 746 CG1 ILE A 97 12.935 -31.788 -5.181 1.00 0.00 C
748
+ ATOM 747 CG2 ILE A 97 11.970 -32.538 -2.971 1.00 0.00 C
749
+ ATOM 748 CD1 ILE A 97 14.344 -32.365 -5.158 1.00 0.00 C
750
+ ATOM 749 N PHE A 98 9.276 -31.637 -3.656 1.00 0.00 N
751
+ ATOM 750 CA PHE A 98 8.056 -32.300 -4.101 1.00 0.00 C
752
+ ATOM 751 C PHE A 98 6.992 -31.276 -4.479 1.00 0.00 C
753
+ ATOM 752 CB PHE A 98 7.521 -33.233 -3.011 1.00 0.00 C
754
+ ATOM 753 O PHE A 98 6.206 -31.502 -5.403 1.00 0.00 O
755
+ ATOM 754 CG PHE A 98 6.368 -34.091 -3.457 1.00 0.00 C
756
+ ATOM 755 CD1 PHE A 98 5.212 -34.178 -2.693 1.00 0.00 C
757
+ ATOM 756 CD2 PHE A 98 6.442 -34.811 -4.642 1.00 0.00 C
758
+ ATOM 757 CE1 PHE A 98 4.143 -34.971 -3.103 1.00 0.00 C
759
+ ATOM 758 CE2 PHE A 98 5.378 -35.606 -5.059 1.00 0.00 C
760
+ ATOM 759 CZ PHE A 98 4.230 -35.685 -4.288 1.00 0.00 C
761
+ ATOM 760 N ALA A 99 7.003 -30.191 -3.811 1.00 0.00 N
762
+ ATOM 761 CA ALA A 99 6.077 -29.122 -4.178 1.00 0.00 C
763
+ ATOM 762 C ALA A 99 6.329 -28.643 -5.605 1.00 0.00 C
764
+ ATOM 763 CB ALA A 99 6.197 -27.956 -3.199 1.00 0.00 C
765
+ ATOM 764 O ALA A 99 5.385 -28.435 -6.371 1.00 0.00 O
766
+ ATOM 765 N GLU A 100 7.571 -28.507 -5.960 1.00 0.00 N
767
+ ATOM 766 CA GLU A 100 7.919 -28.113 -7.321 1.00 0.00 C
768
+ ATOM 767 C GLU A 100 7.513 -29.187 -8.327 1.00 0.00 C
769
+ ATOM 768 CB GLU A 100 9.419 -27.830 -7.432 1.00 0.00 C
770
+ ATOM 769 O GLU A 100 7.004 -28.874 -9.406 1.00 0.00 O
771
+ ATOM 770 CG GLU A 100 9.855 -26.543 -6.746 1.00 0.00 C
772
+ ATOM 771 CD GLU A 100 9.310 -25.292 -7.417 1.00 0.00 C
773
+ ATOM 772 OE1 GLU A 100 9.433 -24.189 -6.836 1.00 0.00 O
774
+ ATOM 773 OE2 GLU A 100 8.755 -25.415 -8.531 1.00 0.00 O
775
+ ATOM 774 N VAL A 101 7.715 -30.378 -7.960 1.00 0.00 N
776
+ ATOM 775 CA VAL A 101 7.326 -31.486 -8.825 1.00 0.00 C
777
+ ATOM 776 C VAL A 101 5.812 -31.479 -9.025 1.00 0.00 C
778
+ ATOM 777 CB VAL A 101 7.781 -32.845 -8.246 1.00 0.00 C
779
+ ATOM 778 O VAL A 101 5.327 -31.634 -10.148 1.00 0.00 O
780
+ ATOM 779 CG1 VAL A 101 7.141 -34.000 -9.013 1.00 0.00 C
781
+ ATOM 780 CG2 VAL A 101 9.304 -32.956 -8.280 1.00 0.00 C
782
+ ATOM 781 N LEU A 102 5.048 -31.321 -7.921 1.00 0.00 N
783
+ ATOM 782 CA LEU A 102 3.593 -31.282 -8.025 1.00 0.00 C
784
+ ATOM 783 C LEU A 102 3.140 -30.089 -8.859 1.00 0.00 C
785
+ ATOM 784 CB LEU A 102 2.959 -31.218 -6.633 1.00 0.00 C
786
+ ATOM 785 O LEU A 102 2.236 -30.213 -9.688 1.00 0.00 O
787
+ ATOM 786 CG LEU A 102 1.438 -31.053 -6.589 1.00 0.00 C
788
+ ATOM 787 CD1 LEU A 102 0.758 -32.207 -7.318 1.00 0.00 C
789
+ ATOM 788 CD2 LEU A 102 0.952 -30.965 -5.146 1.00 0.00 C
790
+ ATOM 789 N LYS A 103 3.717 -28.965 -8.631 1.00 0.00 N
791
+ ATOM 790 CA LYS A 103 3.417 -27.790 -9.445 1.00 0.00 C
792
+ ATOM 791 C LYS A 103 3.567 -28.098 -10.931 1.00 0.00 C
793
+ ATOM 792 CB LYS A 103 4.326 -26.623 -9.056 1.00 0.00 C
794
+ ATOM 793 O LYS A 103 2.658 -27.834 -11.720 1.00 0.00 O
795
+ ATOM 794 CG LYS A 103 4.149 -25.385 -9.924 1.00 0.00 C
796
+ ATOM 795 CD LYS A 103 5.298 -24.403 -9.739 1.00 0.00 C
797
+ ATOM 796 CE LYS A 103 6.568 -24.893 -10.423 1.00 0.00 C
798
+ ATOM 797 NZ LYS A 103 7.654 -23.868 -10.375 1.00 0.00 N
799
+ ATOM 798 N ASP A 104 4.644 -28.661 -11.304 1.00 0.00 N
800
+ ATOM 799 CA ASP A 104 4.904 -28.952 -12.711 1.00 0.00 C
801
+ ATOM 800 C ASP A 104 3.933 -30.004 -13.242 1.00 0.00 C
802
+ ATOM 801 CB ASP A 104 6.347 -29.421 -12.905 1.00 0.00 C
803
+ ATOM 802 O ASP A 104 3.449 -29.898 -14.371 1.00 0.00 O
804
+ ATOM 803 CG ASP A 104 7.362 -28.304 -12.733 1.00 0.00 C
805
+ ATOM 804 OD1 ASP A 104 6.975 -27.116 -12.785 1.00 0.00 O
806
+ ATOM 805 OD2 ASP A 104 8.558 -28.615 -12.549 1.00 0.00 O
807
+ ATOM 806 N ALA A 105 3.637 -30.966 -12.435 1.00 0.00 N
808
+ ATOM 807 CA ALA A 105 2.684 -31.999 -12.830 1.00 0.00 C
809
+ ATOM 808 C ALA A 105 1.299 -31.403 -13.073 1.00 0.00 C
810
+ ATOM 809 CB ALA A 105 2.610 -33.090 -11.765 1.00 0.00 C
811
+ ATOM 810 O ALA A 105 0.639 -31.734 -14.060 1.00 0.00 O
812
+ ATOM 811 N ILE A 106 0.869 -30.528 -12.142 1.00 0.00 N
813
+ ATOM 812 CA ILE A 106 -0.430 -29.884 -12.304 1.00 0.00 C
814
+ ATOM 813 C ILE A 106 -0.422 -29.011 -13.556 1.00 0.00 C
815
+ ATOM 814 CB ILE A 106 -0.799 -29.039 -11.064 1.00 0.00 C
816
+ ATOM 815 O ILE A 106 -1.361 -29.052 -14.355 1.00 0.00 O
817
+ ATOM 816 CG1 ILE A 106 -1.128 -29.949 -9.875 1.00 0.00 C
818
+ ATOM 817 CG2 ILE A 106 -1.970 -28.102 -11.377 1.00 0.00 C
819
+ ATOM 818 CD1 ILE A 106 -1.335 -29.205 -8.563 1.00 0.00 C
820
+ ATOM 819 N LYS A 107 0.609 -28.288 -13.791 1.00 0.00 N
821
+ ATOM 820 CA LYS A 107 0.731 -27.463 -14.989 1.00 0.00 C
822
+ ATOM 821 C LYS A 107 0.650 -28.313 -16.254 1.00 0.00 C
823
+ ATOM 822 CB LYS A 107 2.044 -26.678 -14.970 1.00 0.00 C
824
+ ATOM 823 O LYS A 107 -0.117 -28.004 -17.169 1.00 0.00 O
825
+ ATOM 824 CG LYS A 107 2.031 -25.473 -14.040 1.00 0.00 C
826
+ ATOM 825 CD LYS A 107 3.366 -24.738 -14.060 1.00 0.00 C
827
+ ATOM 826 CE LYS A 107 3.516 -23.883 -15.310 1.00 0.00 C
828
+ ATOM 827 NZ LYS A 107 4.731 -23.018 -15.247 1.00 0.00 N
829
+ ATOM 828 N ASP A 108 1.377 -29.365 -16.300 1.00 0.00 N
830
+ ATOM 829 CA ASP A 108 1.365 -30.251 -17.459 1.00 0.00 C
831
+ ATOM 830 C ASP A 108 -0.025 -30.842 -17.686 1.00 0.00 C
832
+ ATOM 831 CB ASP A 108 2.391 -31.374 -17.287 1.00 0.00 C
833
+ ATOM 832 O ASP A 108 -0.472 -30.967 -18.828 1.00 0.00 O
834
+ ATOM 833 CG ASP A 108 3.819 -30.912 -17.516 1.00 0.00 C
835
+ ATOM 834 OD1 ASP A 108 4.026 -29.749 -17.924 1.00 0.00 O
836
+ ATOM 835 OD2 ASP A 108 4.746 -31.720 -17.290 1.00 0.00 O
837
+ ATOM 836 N LEU A 109 -0.643 -31.198 -16.605 1.00 0.00 N
838
+ ATOM 837 CA LEU A 109 -1.964 -31.809 -16.692 1.00 0.00 C
839
+ ATOM 838 C LEU A 109 -2.984 -30.824 -17.252 1.00 0.00 C
840
+ ATOM 839 CB LEU A 109 -2.417 -32.303 -15.314 1.00 0.00 C
841
+ ATOM 840 O LEU A 109 -3.759 -31.168 -18.147 1.00 0.00 O
842
+ ATOM 841 CG LEU A 109 -3.759 -33.034 -15.264 1.00 0.00 C
843
+ ATOM 842 CD1 LEU A 109 -3.647 -34.395 -15.941 1.00 0.00 C
844
+ ATOM 843 CD2 LEU A 109 -4.232 -33.185 -13.823 1.00 0.00 C
845
+ ATOM 844 N VAL A 110 -2.982 -29.605 -16.749 1.00 0.00 N
846
+ ATOM 845 CA VAL A 110 -4.069 -28.680 -17.055 1.00 0.00 C
847
+ ATOM 846 C VAL A 110 -3.805 -27.998 -18.396 1.00 0.00 C
848
+ ATOM 847 CB VAL A 110 -4.242 -27.620 -15.944 1.00 0.00 C
849
+ ATOM 848 O VAL A 110 -4.743 -27.609 -19.097 1.00 0.00 O
850
+ ATOM 849 CG1 VAL A 110 -4.590 -28.284 -14.614 1.00 0.00 C
851
+ ATOM 850 CG2 VAL A 110 -2.974 -26.777 -15.810 1.00 0.00 C
852
+ ATOM 851 N MET A 111 -2.577 -27.880 -18.826 1.00 0.00 N
853
+ ATOM 852 CA MET A 111 -2.225 -27.184 -20.059 1.00 0.00 C
854
+ ATOM 853 C MET A 111 -2.749 -27.936 -21.278 1.00 0.00 C
855
+ ATOM 854 CB MET A 111 -0.709 -27.010 -20.165 1.00 0.00 C
856
+ ATOM 855 O MET A 111 -2.931 -27.347 -22.345 1.00 0.00 O
857
+ ATOM 856 CG MET A 111 -0.170 -25.834 -19.366 1.00 0.00 C
858
+ ATOM 857 SD MET A 111 1.552 -25.398 -19.831 1.00 0.00 S
859
+ ATOM 858 CE MET A 111 2.388 -26.966 -19.465 1.00 0.00 C
860
+ ATOM 859 N THR A 112 -2.985 -29.208 -21.193 1.00 0.00 N
861
+ ATOM 860 CA THR A 112 -3.465 -30.037 -22.294 1.00 0.00 C
862
+ ATOM 861 C THR A 112 -4.985 -29.965 -22.402 1.00 0.00 C
863
+ ATOM 862 CB THR A 112 -3.028 -31.503 -22.119 1.00 0.00 C
864
+ ATOM 863 O THR A 112 -5.573 -30.523 -23.331 1.00 0.00 O
865
+ ATOM 864 CG2 THR A 112 -1.511 -31.614 -21.997 1.00 0.00 C
866
+ ATOM 865 OG1 THR A 112 -3.633 -32.038 -20.936 1.00 0.00 O
867
+ ATOM 866 N LYS A 113 -5.635 -29.305 -21.430 1.00 0.00 N
868
+ ATOM 867 CA LYS A 113 -7.092 -29.218 -21.390 1.00 0.00 C
869
+ ATOM 868 C LYS A 113 -7.582 -27.915 -22.014 1.00 0.00 C
870
+ ATOM 869 CB LYS A 113 -7.597 -29.334 -19.952 1.00 0.00 C
871
+ ATOM 870 O LYS A 113 -6.833 -26.938 -22.092 1.00 0.00 O
872
+ ATOM 871 CG LYS A 113 -7.121 -30.584 -19.226 1.00 0.00 C
873
+ ATOM 872 CD LYS A 113 -7.639 -31.850 -19.896 1.00 0.00 C
874
+ ATOM 873 CE LYS A 113 -7.180 -33.102 -19.159 1.00 0.00 C
875
+ ATOM 874 NZ LYS A 113 -7.602 -34.346 -19.867 1.00 0.00 N
876
+ ATOM 875 N PRO A 114 -8.844 -27.956 -22.543 1.00 0.00 N
877
+ ATOM 876 CA PRO A 114 -9.382 -26.697 -23.065 1.00 0.00 C
878
+ ATOM 877 C PRO A 114 -9.700 -25.689 -21.962 1.00 0.00 C
879
+ ATOM 878 CB PRO A 114 -10.659 -27.133 -23.789 1.00 0.00 C
880
+ ATOM 879 O PRO A 114 -9.784 -26.058 -20.788 1.00 0.00 O
881
+ ATOM 880 CG PRO A 114 -11.083 -28.386 -23.093 1.00 0.00 C
882
+ ATOM 881 CD PRO A 114 -9.855 -29.115 -22.630 1.00 0.00 C
883
+ ATOM 882 N ALA A 115 -9.957 -24.409 -22.374 1.00 0.00 N
884
+ ATOM 883 CA ALA A 115 -10.467 -23.416 -21.431 1.00 0.00 C
885
+ ATOM 884 C ALA A 115 -11.838 -23.823 -20.896 1.00 0.00 C
886
+ ATOM 885 CB ALA A 115 -10.544 -22.043 -22.094 1.00 0.00 C
887
+ ATOM 886 O ALA A 115 -12.644 -24.411 -21.620 1.00 0.00 O
888
+ ATOM 887 N PRO A 116 -11.959 -23.396 -19.562 1.00 0.00 N
889
+ ATOM 888 CA PRO A 116 -11.191 -22.537 -18.657 1.00 0.00 C
890
+ ATOM 889 C PRO A 116 -10.159 -23.313 -17.841 1.00 0.00 C
891
+ ATOM 890 CB PRO A 116 -12.266 -21.934 -17.748 1.00 0.00 C
892
+ ATOM 891 O PRO A 116 -9.427 -22.723 -17.042 1.00 0.00 O
893
+ ATOM 892 CG PRO A 116 -13.324 -22.986 -17.658 1.00 0.00 C
894
+ ATOM 893 CD PRO A 116 -13.420 -23.680 -18.986 1.00 0.00 C
895
+ ATOM 894 N THR A 117 -10.053 -24.654 -18.001 1.00 0.00 N
896
+ ATOM 895 CA THR A 117 -9.164 -25.479 -17.189 1.00 0.00 C
897
+ ATOM 896 C THR A 117 -7.706 -25.102 -17.431 1.00 0.00 C
898
+ ATOM 897 CB THR A 117 -9.366 -26.977 -17.486 1.00 0.00 C
899
+ ATOM 898 O THR A 117 -6.915 -25.020 -16.488 1.00 0.00 O
900
+ ATOM 899 CG2 THR A 117 -8.518 -27.840 -16.559 1.00 0.00 C
901
+ ATOM 900 OG1 THR A 117 -10.747 -27.312 -17.302 1.00 0.00 O
902
+ ATOM 901 N CYS A 118 -7.372 -24.785 -18.675 1.00 0.00 N
903
+ ATOM 902 CA CYS A 118 -5.992 -24.466 -19.026 1.00 0.00 C
904
+ ATOM 903 C CYS A 118 -5.584 -23.110 -18.461 1.00 0.00 C
905
+ ATOM 904 CB CYS A 118 -5.810 -24.471 -20.544 1.00 0.00 C
906
+ ATOM 905 O CYS A 118 -4.407 -22.748 -18.493 1.00 0.00 O
907
+ ATOM 906 SG CYS A 118 -6.801 -23.227 -21.400 1.00 0.00 S
908
+ ATOM 907 N ASN A 119 -6.523 -22.295 -17.941 1.00 0.00 N
909
+ ATOM 908 CA ASN A 119 -6.244 -20.986 -17.360 1.00 0.00 C
910
+ ATOM 909 C ASN A 119 -5.867 -21.096 -15.885 1.00 0.00 C
911
+ ATOM 910 CB ASN A 119 -7.446 -20.054 -17.531 1.00 0.00 C
912
+ ATOM 911 O ASN A 119 -5.603 -20.087 -15.230 1.00 0.00 O
913
+ ATOM 912 CG ASN A 119 -7.707 -19.700 -18.982 1.00 0.00 C
914
+ ATOM 913 ND2 ASN A 119 -8.937 -19.301 -19.282 1.00 0.00 N
915
+ ATOM 914 OD1 ASN A 119 -6.811 -19.785 -19.825 1.00 0.00 O
916
+ ATOM 915 N ILE A 120 -5.894 -22.283 -15.397 1.00 0.00 N
917
+ ATOM 916 CA ILE A 120 -5.474 -22.507 -14.019 1.00 0.00 C
918
+ ATOM 917 C ILE A 120 -3.994 -22.161 -13.867 1.00 0.00 C
919
+ ATOM 918 CB ILE A 120 -5.730 -23.966 -13.580 1.00 0.00 C
920
+ ATOM 919 O ILE A 120 -3.177 -22.514 -14.720 1.00 0.00 O
921
+ ATOM 920 CG1 ILE A 120 -7.234 -24.222 -13.430 1.00 0.00 C
922
+ ATOM 921 CG2 ILE A 120 -4.989 -24.277 -12.277 1.00 0.00 C
923
+ ATOM 922 CD1 ILE A 120 -7.597 -25.689 -13.246 1.00 0.00 C
924
+ ATOM 923 N ARG A 121 -3.678 -21.467 -12.778 1.00 0.00 N
925
+ ATOM 924 CA ARG A 121 -2.317 -21.081 -12.415 1.00 0.00 C
926
+ ATOM 925 C ARG A 121 -1.866 -21.795 -11.146 1.00 0.00 C
927
+ ATOM 926 CB ARG A 121 -2.221 -19.565 -12.226 1.00 0.00 C
928
+ ATOM 927 O ARG A 121 -2.686 -22.122 -10.286 1.00 0.00 O
929
+ ATOM 928 CG ARG A 121 -2.598 -18.764 -13.463 1.00 0.00 C
930
+ ATOM 929 CD ARG A 121 -2.316 -17.280 -13.281 1.00 0.00 C
931
+ ATOM 930 NE ARG A 121 -2.697 -16.510 -14.462 1.00 0.00 N
932
+ ATOM 931 NH1 ARG A 121 -2.201 -14.453 -13.536 1.00 0.00 N
933
+ ATOM 932 NH2 ARG A 121 -3.006 -14.587 -15.678 1.00 0.00 N
934
+ ATOM 933 CZ ARG A 121 -2.633 -15.185 -14.556 1.00 0.00 C
935
+ ATOM 934 N VAL A 122 -0.602 -22.059 -11.091 1.00 0.00 N
936
+ ATOM 935 CA VAL A 122 -0.029 -22.816 -9.983 1.00 0.00 C
937
+ ATOM 936 C VAL A 122 1.301 -22.195 -9.565 1.00 0.00 C
938
+ ATOM 937 CB VAL A 122 0.170 -24.302 -10.355 1.00 0.00 C
939
+ ATOM 938 O VAL A 122 2.131 -21.860 -10.414 1.00 0.00 O
940
+ ATOM 939 CG1 VAL A 122 0.506 -25.130 -9.115 1.00 0.00 C
941
+ ATOM 940 CG2 VAL A 122 -1.077 -24.851 -11.045 1.00 0.00 C
942
+ ATOM 941 N THR A 123 1.513 -21.987 -8.307 1.00 0.00 N
943
+ ATOM 942 CA THR A 123 2.789 -21.508 -7.785 1.00 0.00 C
944
+ ATOM 943 C THR A 123 3.120 -22.185 -6.459 1.00 0.00 C
945
+ ATOM 944 CB THR A 123 2.775 -19.980 -7.595 1.00 0.00 C
946
+ ATOM 945 O THR A 123 2.221 -22.626 -5.740 1.00 0.00 O
947
+ ATOM 946 CG2 THR A 123 1.843 -19.576 -6.457 1.00 0.00 C
948
+ ATOM 947 OG1 THR A 123 4.101 -19.529 -7.294 1.00 0.00 O
949
+ ATOM 948 N VAL A 124 4.347 -22.300 -6.132 1.00 0.00 N
950
+ ATOM 949 CA VAL A 124 4.805 -22.877 -4.872 1.00 0.00 C
951
+ ATOM 950 C VAL A 124 4.963 -21.778 -3.825 1.00 0.00 C
952
+ ATOM 951 CB VAL A 124 6.137 -23.641 -5.048 1.00 0.00 C
953
+ ATOM 952 O VAL A 124 5.450 -20.686 -4.131 1.00 0.00 O
954
+ ATOM 953 CG1 VAL A 124 6.677 -24.104 -3.697 1.00 0.00 C
955
+ ATOM 954 CG2 VAL A 124 5.948 -24.831 -5.988 1.00 0.00 C
956
+ ATOM 955 N CYS A 125 4.550 -22.113 -2.609 1.00 0.00 N
957
+ ATOM 956 CA CYS A 125 4.746 -21.277 -1.430 1.00 0.00 C
958
+ ATOM 957 C CYS A 125 5.626 -21.979 -0.402 1.00 0.00 C
959
+ ATOM 958 CB CYS A 125 3.400 -20.915 -0.799 1.00 0.00 C
960
+ ATOM 959 O CYS A 125 5.548 -23.198 -0.243 1.00 0.00 O
961
+ ATOM 960 SG CYS A 125 2.257 -20.105 -1.938 1.00 0.00 S
962
+ ATOM 961 N SER A 126 6.467 -21.134 0.203 1.00 0.00 N
963
+ ATOM 962 CA SER A 126 7.314 -21.647 1.275 1.00 0.00 C
964
+ ATOM 963 C SER A 126 6.887 -21.094 2.630 1.00 0.00 C
965
+ ATOM 964 CB SER A 126 8.780 -21.300 1.012 1.00 0.00 C
966
+ ATOM 965 O SER A 126 6.545 -19.916 2.745 1.00 0.00 O
967
+ ATOM 966 OG SER A 126 9.217 -21.856 -0.216 1.00 0.00 O
968
+ ATOM 967 N PHE A 127 6.983 -22.015 3.573 1.00 0.00 N
969
+ ATOM 968 CA PHE A 127 6.767 -21.629 4.963 1.00 0.00 C
970
+ ATOM 969 C PHE A 127 8.049 -21.778 5.772 1.00 0.00 C
971
+ ATOM 970 CB PHE A 127 5.650 -22.470 5.588 1.00 0.00 C
972
+ ATOM 971 O PHE A 127 8.528 -22.894 5.986 1.00 0.00 O
973
+ ATOM 972 CG PHE A 127 4.403 -22.544 4.749 1.00 0.00 C
974
+ ATOM 973 CD1 PHE A 127 3.554 -21.448 4.644 1.00 0.00 C
975
+ ATOM 974 CD2 PHE A 127 4.078 -23.708 4.066 1.00 0.00 C
976
+ ATOM 975 CE1 PHE A 127 2.399 -21.512 3.868 1.00 0.00 C
977
+ ATOM 976 CE2 PHE A 127 2.926 -23.781 3.289 1.00 0.00 C
978
+ ATOM 977 CZ PHE A 127 2.087 -22.682 3.192 1.00 0.00 C
979
+ ATOM 978 N ASP A 128 8.557 -20.670 6.226 1.00 0.00 N
980
+ ATOM 979 CA ASP A 128 9.811 -20.678 6.974 1.00 0.00 C
981
+ ATOM 980 C ASP A 128 9.687 -21.512 8.246 1.00 0.00 C
982
+ ATOM 981 CB ASP A 128 10.239 -19.250 7.319 1.00 0.00 C
983
+ ATOM 982 O ASP A 128 10.555 -22.335 8.541 1.00 0.00 O
984
+ ATOM 983 CG ASP A 128 10.630 -18.435 6.099 1.00 0.00 C
985
+ ATOM 984 OD1 ASP A 128 10.958 -19.029 5.049 1.00 0.00 O
986
+ ATOM 985 OD2 ASP A 128 10.612 -17.188 6.189 1.00 0.00 O
987
+ ATOM 986 N ASP A 129 8.602 -21.193 8.943 1.00 0.00 N
988
+ ATOM 987 CA ASP A 129 8.231 -22.054 10.061 1.00 0.00 C
989
+ ATOM 988 C ASP A 129 7.169 -23.068 9.643 1.00 0.00 C
990
+ ATOM 989 CB ASP A 129 7.725 -21.218 11.238 1.00 0.00 C
991
+ ATOM 990 O ASP A 129 6.042 -22.695 9.311 1.00 0.00 O
992
+ ATOM 991 CG ASP A 129 8.776 -20.266 11.784 1.00 0.00 C
993
+ ATOM 992 OD1 ASP A 129 9.960 -20.654 11.878 1.00 0.00 O
994
+ ATOM 993 OD2 ASP A 129 8.415 -19.119 12.127 1.00 0.00 O
995
+ ATOM 994 N GLY A 130 7.566 -24.325 9.484 1.00 0.00 N
996
+ ATOM 995 CA GLY A 130 6.603 -25.345 9.103 1.00 0.00 C
997
+ ATOM 996 C GLY A 130 5.268 -25.200 9.809 1.00 0.00 C
998
+ ATOM 997 O GLY A 130 5.212 -24.752 10.956 1.00 0.00 O
999
+ ATOM 998 N VAL A 131 4.252 -25.491 9.081 1.00 0.00 N
1000
+ ATOM 999 CA VAL A 131 2.895 -25.462 9.614 1.00 0.00 C
1001
+ ATOM 1000 C VAL A 131 2.541 -26.825 10.203 1.00 0.00 C
1002
+ ATOM 1001 CB VAL A 131 1.867 -25.067 8.530 1.00 0.00 C
1003
+ ATOM 1002 O VAL A 131 2.747 -27.859 9.561 1.00 0.00 O
1004
+ ATOM 1003 CG1 VAL A 131 0.476 -24.900 9.139 1.00 0.00 C
1005
+ ATOM 1004 CG2 VAL A 131 2.302 -23.783 7.826 1.00 0.00 C
1006
+ ATOM 1005 N ASP A 132 2.125 -26.783 11.420 1.00 0.00 N
1007
+ ATOM 1006 CA ASP A 132 1.655 -28.017 12.044 1.00 0.00 C
1008
+ ATOM 1007 C ASP A 132 0.188 -28.276 11.706 1.00 0.00 C
1009
+ ATOM 1008 CB ASP A 132 1.843 -27.957 13.560 1.00 0.00 C
1010
+ ATOM 1009 O ASP A 132 -0.697 -27.546 12.156 1.00 0.00 O
1011
+ ATOM 1010 CG ASP A 132 1.936 -29.330 14.201 1.00 0.00 C
1012
+ ATOM 1011 OD1 ASP A 132 1.867 -30.346 13.478 1.00 0.00 O
1013
+ ATOM 1012 OD2 ASP A 132 2.078 -29.396 15.441 1.00 0.00 O
1014
+ ATOM 1013 N LEU A 133 0.007 -29.226 10.849 1.00 0.00 N
1015
+ ATOM 1014 CA LEU A 133 -1.347 -29.626 10.481 1.00 0.00 C
1016
+ ATOM 1015 C LEU A 133 -1.666 -31.018 11.016 1.00 0.00 C
1017
+ ATOM 1016 CB LEU A 133 -1.520 -29.599 8.961 1.00 0.00 C
1018
+ ATOM 1017 O LEU A 133 -0.791 -31.886 11.063 1.00 0.00 O
1019
+ ATOM 1018 CG LEU A 133 -1.285 -28.252 8.276 1.00 0.00 C
1020
+ ATOM 1019 CD1 LEU A 133 -1.308 -28.418 6.760 1.00 0.00 C
1021
+ ATOM 1020 CD2 LEU A 133 -2.329 -27.236 8.724 1.00 0.00 C
1022
+ ATOM 1021 N PRO A 134 -2.900 -31.149 11.465 1.00 0.00 N
1023
+ ATOM 1022 CA PRO A 134 -3.256 -32.478 11.970 1.00 0.00 C
1024
+ ATOM 1023 C PRO A 134 -3.292 -33.536 10.870 1.00 0.00 C
1025
+ ATOM 1024 CB PRO A 134 -4.649 -32.266 12.569 1.00 0.00 C
1026
+ ATOM 1025 O PRO A 134 -3.485 -33.208 9.697 1.00 0.00 O
1027
+ ATOM 1026 CG PRO A 134 -5.210 -31.095 11.827 1.00 0.00 C
1028
+ ATOM 1027 CD PRO A 134 -4.070 -30.230 11.370 1.00 0.00 C
1029
+ ATOM 1028 OXT PRO A 134 -3.108 -34.345 11.754 1.00 0.00 O
1030
+ TER 1029 PRO A 134
1031
+ END
6npi/6npi_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,1031 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N SER A 1 -18.198 -42.645 -7.342 1.00 0.00 N
3
+ ATOM 2 CA SER A 1 -16.933 -41.943 -7.538 1.00 0.00 C
4
+ ATOM 3 C SER A 1 -16.956 -41.111 -8.816 1.00 0.00 C
5
+ ATOM 4 CB SER A 1 -15.771 -42.935 -7.584 1.00 0.00 C
6
+ ATOM 5 O SER A 1 -17.439 -41.571 -9.853 1.00 0.00 O
7
+ ATOM 6 OG SER A 1 -14.620 -42.335 -8.154 1.00 0.00 O
8
+ ATOM 7 N ASN A 2 -16.927 -39.831 -8.735 1.00 0.00 N
9
+ ATOM 8 CA ASN A 2 -16.942 -38.896 -9.856 1.00 0.00 C
10
+ ATOM 9 C ASN A 2 -15.839 -39.211 -10.862 1.00 0.00 C
11
+ ATOM 10 CB ASN A 2 -16.810 -37.455 -9.356 1.00 0.00 C
12
+ ATOM 11 O ASN A 2 -14.660 -39.254 -10.505 1.00 0.00 O
13
+ ATOM 12 CG ASN A 2 -17.031 -36.434 -10.454 1.00 0.00 C
14
+ ATOM 13 ND2 ASN A 2 -17.619 -35.298 -10.097 1.00 0.00 N
15
+ ATOM 14 OD1 ASN A 2 -16.677 -36.664 -11.614 1.00 0.00 O
16
+ ATOM 15 N PRO A 3 -16.131 -39.845 -12.071 1.00 0.00 N
17
+ ATOM 16 CA PRO A 3 -15.106 -40.227 -13.045 1.00 0.00 C
18
+ ATOM 17 C PRO A 3 -14.090 -39.116 -13.299 1.00 0.00 C
19
+ ATOM 18 CB PRO A 3 -15.915 -40.528 -14.310 1.00 0.00 C
20
+ ATOM 19 O PRO A 3 -12.926 -39.396 -13.599 1.00 0.00 O
21
+ ATOM 20 CG PRO A 3 -17.252 -39.907 -14.063 1.00 0.00 C
22
+ ATOM 21 CD PRO A 3 -17.441 -39.751 -12.582 1.00 0.00 C
23
+ ATOM 22 N LYS A 4 -14.554 -37.896 -13.206 1.00 0.00 N
24
+ ATOM 23 CA LYS A 4 -13.627 -36.792 -13.438 1.00 0.00 C
25
+ ATOM 24 C LYS A 4 -12.502 -36.794 -12.406 1.00 0.00 C
26
+ ATOM 25 CB LYS A 4 -14.366 -35.454 -13.404 1.00 0.00 C
27
+ ATOM 26 O LYS A 4 -11.341 -36.554 -12.746 1.00 0.00 O
28
+ ATOM 27 CG LYS A 4 -15.243 -35.200 -14.622 1.00 0.00 C
29
+ ATOM 28 CD LYS A 4 -15.861 -33.809 -14.585 1.00 0.00 C
30
+ ATOM 29 CE LYS A 4 -16.802 -33.583 -15.761 1.00 0.00 C
31
+ ATOM 30 NZ LYS A 4 -17.458 -32.243 -15.698 1.00 0.00 N
32
+ ATOM 31 N PHE A 5 -12.871 -37.102 -11.153 1.00 0.00 N
33
+ ATOM 32 CA PHE A 5 -11.871 -37.200 -10.097 1.00 0.00 C
34
+ ATOM 33 C PHE A 5 -10.885 -38.325 -10.387 1.00 0.00 C
35
+ ATOM 34 CB PHE A 5 -12.541 -37.427 -8.738 1.00 0.00 C
36
+ ATOM 35 O PHE A 5 -9.674 -38.151 -10.235 1.00 0.00 O
37
+ ATOM 36 CG PHE A 5 -13.500 -36.337 -8.344 1.00 0.00 C
38
+ ATOM 37 CD1 PHE A 5 -13.364 -35.052 -8.857 1.00 0.00 C
39
+ ATOM 38 CD2 PHE A 5 -14.541 -36.596 -7.462 1.00 0.00 C
40
+ ATOM 39 CE1 PHE A 5 -14.251 -34.042 -8.495 1.00 0.00 C
41
+ ATOM 40 CE2 PHE A 5 -15.432 -35.591 -7.095 1.00 0.00 C
42
+ ATOM 41 CZ PHE A 5 -15.284 -34.314 -7.612 1.00 0.00 C
43
+ ATOM 42 N GLU A 6 -11.467 -39.442 -10.869 1.00 0.00 N
44
+ ATOM 43 CA GLU A 6 -10.644 -40.627 -11.093 1.00 0.00 C
45
+ ATOM 44 C GLU A 6 -9.668 -40.411 -12.246 1.00 0.00 C
46
+ ATOM 45 CB GLU A 6 -11.524 -41.849 -11.371 1.00 0.00 C
47
+ ATOM 46 O GLU A 6 -8.523 -40.866 -12.191 1.00 0.00 O
48
+ ATOM 47 CG GLU A 6 -12.324 -42.318 -10.164 1.00 0.00 C
49
+ ATOM 48 CD GLU A 6 -11.454 -42.883 -9.051 1.00 0.00 C
50
+ ATOM 49 OE1 GLU A 6 -10.240 -43.094 -9.278 1.00 0.00 O
51
+ ATOM 50 OE2 GLU A 6 -11.991 -43.116 -7.946 1.00 0.00 O
52
+ ATOM 51 N ASN A 7 -10.168 -39.711 -13.248 1.00 0.00 N
53
+ ATOM 52 CA ASN A 7 -9.303 -39.421 -14.386 1.00 0.00 C
54
+ ATOM 53 C ASN A 7 -8.119 -38.547 -13.981 1.00 0.00 C
55
+ ATOM 54 CB ASN A 7 -10.098 -38.751 -15.509 1.00 0.00 C
56
+ ATOM 55 O ASN A 7 -6.987 -38.794 -14.402 1.00 0.00 O
57
+ ATOM 56 CG ASN A 7 -11.004 -39.721 -16.241 1.00 0.00 C
58
+ ATOM 57 ND2 ASN A 7 -11.951 -39.187 -17.004 1.00 0.00 N
59
+ ATOM 58 OD1 ASN A 7 -10.855 -40.939 -16.122 1.00 0.00 O
60
+ ATOM 59 N ILE A 8 -8.399 -37.560 -13.193 1.00 0.00 N
61
+ ATOM 60 CA ILE A 8 -7.348 -36.660 -12.730 1.00 0.00 C
62
+ ATOM 61 C ILE A 8 -6.378 -37.420 -11.830 1.00 0.00 C
63
+ ATOM 62 CB ILE A 8 -7.936 -35.445 -11.977 1.00 0.00 C
64
+ ATOM 63 O ILE A 8 -5.159 -37.294 -11.975 1.00 0.00 O
65
+ ATOM 64 CG1 ILE A 8 -8.695 -34.533 -12.947 1.00 0.00 C
66
+ ATOM 65 CG2 ILE A 8 -6.831 -34.673 -11.251 1.00 0.00 C
67
+ ATOM 66 CD1 ILE A 8 -9.515 -33.448 -12.263 1.00 0.00 C
68
+ ATOM 67 N ALA A 9 -6.939 -38.218 -10.926 1.00 0.00 N
69
+ ATOM 68 CA ALA A 9 -6.117 -38.989 -9.997 1.00 0.00 C
70
+ ATOM 69 C ALA A 9 -5.201 -39.952 -10.746 1.00 0.00 C
71
+ ATOM 70 CB ALA A 9 -7.000 -39.754 -9.014 1.00 0.00 C
72
+ ATOM 71 O ALA A 9 -4.017 -40.071 -10.423 1.00 0.00 O
73
+ ATOM 72 N GLU A 10 -5.751 -40.647 -11.734 1.00 0.00 N
74
+ ATOM 73 CA GLU A 10 -4.978 -41.598 -12.526 1.00 0.00 C
75
+ ATOM 74 C GLU A 10 -3.856 -40.898 -13.287 1.00 0.00 C
76
+ ATOM 75 CB GLU A 10 -5.888 -42.347 -13.504 1.00 0.00 C
77
+ ATOM 76 O GLU A 10 -2.732 -41.402 -13.347 1.00 0.00 O
78
+ ATOM 77 CG GLU A 10 -5.203 -43.505 -14.217 1.00 0.00 C
79
+ ATOM 78 CD GLU A 10 -6.128 -44.262 -15.156 1.00 0.00 C
80
+ ATOM 79 OE1 GLU A 10 -7.329 -43.919 -15.233 1.00 0.00 O
81
+ ATOM 80 OE2 GLU A 10 -5.647 -45.205 -15.822 1.00 0.00 O
82
+ ATOM 81 N GLY A 11 -4.159 -39.783 -13.905 1.00 0.00 N
83
+ ATOM 82 CA GLY A 11 -3.140 -39.009 -14.595 1.00 0.00 C
84
+ ATOM 83 C GLY A 11 -2.015 -38.557 -13.683 1.00 0.00 C
85
+ ATOM 84 O GLY A 11 -0.839 -38.672 -14.036 1.00 0.00 O
86
+ ATOM 85 N LEU A 12 -2.386 -38.027 -12.526 1.00 0.00 N
87
+ ATOM 86 CA LEU A 12 -1.387 -37.562 -11.570 1.00 0.00 C
88
+ ATOM 87 C LEU A 12 -0.521 -38.719 -11.084 1.00 0.00 C
89
+ ATOM 88 CB LEU A 12 -2.064 -36.880 -10.378 1.00 0.00 C
90
+ ATOM 89 O LEU A 12 0.701 -38.585 -10.983 1.00 0.00 O
91
+ ATOM 90 CG LEU A 12 -2.528 -35.438 -10.595 1.00 0.00 C
92
+ ATOM 91 CD1 LEU A 12 -3.380 -34.973 -9.419 1.00 0.00 C
93
+ ATOM 92 CD2 LEU A 12 -1.331 -34.516 -10.794 1.00 0.00 C
94
+ ATOM 93 N ARG A 13 -1.119 -39.902 -10.781 1.00 0.00 N
95
+ ATOM 94 CA ARG A 13 -0.365 -41.071 -10.344 1.00 0.00 C
96
+ ATOM 95 C ARG A 13 0.641 -41.503 -11.406 1.00 0.00 C
97
+ ATOM 96 CB ARG A 13 -1.310 -42.229 -10.015 1.00 0.00 C
98
+ ATOM 97 O ARG A 13 1.776 -41.861 -11.085 1.00 0.00 O
99
+ ATOM 98 CG ARG A 13 -2.044 -42.069 -8.693 1.00 0.00 C
100
+ ATOM 99 CD ARG A 13 -2.777 -43.344 -8.298 1.00 0.00 C
101
+ ATOM 100 NE ARG A 13 -3.967 -43.558 -9.116 1.00 0.00 N
102
+ ATOM 101 NH1 ARG A 13 -5.461 -43.345 -7.367 1.00 0.00 N
103
+ ATOM 102 NH2 ARG A 13 -6.224 -43.758 -9.488 1.00 0.00 N
104
+ ATOM 103 CZ ARG A 13 -5.214 -43.553 -8.655 1.00 0.00 C
105
+ ATOM 104 N ALA A 14 0.147 -41.460 -12.608 1.00 0.00 N
106
+ ATOM 105 CA ALA A 14 1.024 -41.859 -13.705 1.00 0.00 C
107
+ ATOM 106 C ALA A 14 2.235 -40.936 -13.802 1.00 0.00 C
108
+ ATOM 107 CB ALA A 14 0.257 -41.866 -15.025 1.00 0.00 C
109
+ ATOM 108 O ALA A 14 3.363 -41.399 -13.990 1.00 0.00 O
110
+ ATOM 109 N LEU A 15 1.967 -39.632 -13.658 1.00 0.00 N
111
+ ATOM 110 CA LEU A 15 3.037 -38.646 -13.759 1.00 0.00 C
112
+ ATOM 111 C LEU A 15 3.968 -38.729 -12.554 1.00 0.00 C
113
+ ATOM 112 CB LEU A 15 2.456 -37.233 -13.874 1.00 0.00 C
114
+ ATOM 113 O LEU A 15 5.186 -38.595 -12.694 1.00 0.00 O
115
+ ATOM 114 CG LEU A 15 1.807 -36.874 -15.211 1.00 0.00 C
116
+ ATOM 115 CD1 LEU A 15 0.979 -35.601 -15.073 1.00 0.00 C
117
+ ATOM 116 CD2 LEU A 15 2.868 -36.713 -16.293 1.00 0.00 C
118
+ ATOM 117 N LEU A 16 3.399 -38.932 -11.393 1.00 0.00 N
119
+ ATOM 118 CA LEU A 16 4.189 -39.050 -10.173 1.00 0.00 C
120
+ ATOM 119 C LEU A 16 5.057 -40.304 -10.208 1.00 0.00 C
121
+ ATOM 120 CB LEU A 16 3.276 -39.080 -8.944 1.00 0.00 C
122
+ ATOM 121 O LEU A 16 6.191 -40.292 -9.724 1.00 0.00 O
123
+ ATOM 122 CG LEU A 16 2.591 -37.762 -8.577 1.00 0.00 C
124
+ ATOM 123 CD1 LEU A 16 1.517 -38.000 -7.520 1.00 0.00 C
125
+ ATOM 124 CD2 LEU A 16 3.615 -36.745 -8.087 1.00 0.00 C
126
+ ATOM 125 N ALA A 17 4.534 -41.405 -10.755 1.00 0.00 N
127
+ ATOM 126 CA ALA A 17 5.266 -42.666 -10.854 1.00 0.00 C
128
+ ATOM 127 C ALA A 17 6.480 -42.526 -11.767 1.00 0.00 C
129
+ ATOM 128 CB ALA A 17 4.349 -43.776 -11.359 1.00 0.00 C
130
+ ATOM 129 O ALA A 17 7.488 -43.211 -11.580 1.00 0.00 O
131
+ ATOM 130 N ARG A 18 6.257 -41.699 -12.775 1.00 0.00 N
132
+ ATOM 131 CA ARG A 18 7.349 -41.497 -13.723 1.00 0.00 C
133
+ ATOM 132 C ARG A 18 8.478 -40.689 -13.092 1.00 0.00 C
134
+ ATOM 133 CB ARG A 18 6.843 -40.795 -14.984 1.00 0.00 C
135
+ ATOM 134 O ARG A 18 9.601 -40.678 -13.603 1.00 0.00 O
136
+ ATOM 135 CG ARG A 18 5.944 -41.660 -15.853 1.00 0.00 C
137
+ ATOM 136 CD ARG A 18 5.487 -40.921 -17.103 1.00 0.00 C
138
+ ATOM 137 NE ARG A 18 4.483 -41.682 -17.842 1.00 0.00 N
139
+ ATOM 138 NH1 ARG A 18 4.161 -40.074 -19.469 1.00 0.00 N
140
+ ATOM 139 NH2 ARG A 18 2.978 -42.037 -19.541 1.00 0.00 N
141
+ ATOM 140 CZ ARG A 18 3.876 -41.263 -18.949 1.00 0.00 C
142
+ ATOM 141 N SER A 19 8.061 -40.023 -12.039 1.00 0.00 N
143
+ ATOM 142 CA SER A 19 9.040 -39.161 -11.386 1.00 0.00 C
144
+ ATOM 143 C SER A 19 9.950 -39.961 -10.460 1.00 0.00 C
145
+ ATOM 144 CB SER A 19 8.339 -38.055 -10.595 1.00 0.00 C
146
+ ATOM 145 O SER A 19 9.476 -40.782 -9.671 1.00 0.00 O
147
+ ATOM 146 OG SER A 19 9.286 -37.214 -9.959 1.00 0.00 O
148
+ ATOM 147 N HIS A 20 11.064 -40.609 -10.954 1.00 0.00 N
149
+ ATOM 148 CA HIS A 20 12.116 -41.409 -10.337 1.00 0.00 C
150
+ ATOM 149 C HIS A 20 12.724 -40.689 -9.139 1.00 0.00 C
151
+ ATOM 150 CB HIS A 20 13.205 -41.739 -11.359 1.00 0.00 C
152
+ ATOM 151 O HIS A 20 13.786 -40.072 -9.252 1.00 0.00 O
153
+ ATOM 152 CG HIS A 20 12.852 -42.873 -12.268 1.00 0.00 C
154
+ ATOM 153 CD2 HIS A 20 12.549 -42.894 -13.587 1.00 0.00 C
155
+ ATOM 154 ND1 HIS A 20 12.777 -44.179 -11.835 1.00 0.00 N
156
+ ATOM 155 CE1 HIS A 20 12.444 -44.956 -12.852 1.00 0.00 C
157
+ ATOM 156 NE2 HIS A 20 12.299 -44.200 -13.927 1.00 0.00 N
158
+ ATOM 157 N VAL A 21 11.910 -39.925 -8.384 1.00 0.00 N
159
+ ATOM 158 CA VAL A 21 12.461 -39.046 -7.357 1.00 0.00 C
160
+ ATOM 159 C VAL A 21 12.778 -39.856 -6.101 1.00 0.00 C
161
+ ATOM 160 CB VAL A 21 11.491 -37.893 -7.015 1.00 0.00 C
162
+ ATOM 161 O VAL A 21 11.913 -40.557 -5.572 1.00 0.00 O
163
+ ATOM 162 CG1 VAL A 21 12.126 -36.932 -6.013 1.00 0.00 C
164
+ ATOM 163 CG2 VAL A 21 11.079 -37.151 -8.286 1.00 0.00 C
165
+ ATOM 164 N GLU A 22 14.093 -40.282 -5.928 1.00 0.00 N
166
+ ATOM 165 CA GLU A 22 14.748 -40.735 -4.705 1.00 0.00 C
167
+ ATOM 166 C GLU A 22 14.369 -39.855 -3.517 1.00 0.00 C
168
+ ATOM 167 CB GLU A 22 16.269 -40.751 -4.883 1.00 0.00 C
169
+ ATOM 168 O GLU A 22 14.433 -38.626 -3.603 1.00 0.00 O
170
+ ATOM 169 CG GLU A 22 16.851 -42.144 -5.070 1.00 0.00 C
171
+ ATOM 170 CD GLU A 22 18.368 -42.150 -5.178 1.00 0.00 C
172
+ ATOM 171 OE1 GLU A 22 18.983 -41.060 -5.152 1.00 0.00 O
173
+ ATOM 172 OE2 GLU A 22 18.946 -43.254 -5.290 1.00 0.00 O
174
+ ATOM 173 N ARG A 23 13.253 -40.192 -2.769 1.00 0.00 N
175
+ ATOM 174 CA ARG A 23 12.906 -39.672 -1.450 1.00 0.00 C
176
+ ATOM 175 C ARG A 23 14.107 -38.998 -0.795 1.00 0.00 C
177
+ ATOM 176 CB ARG A 23 12.379 -40.793 -0.552 1.00 0.00 C
178
+ ATOM 177 O ARG A 23 15.129 -39.642 -0.548 1.00 0.00 O
179
+ ATOM 178 CG ARG A 23 10.964 -41.236 -0.887 1.00 0.00 C
180
+ ATOM 179 CD ARG A 23 10.449 -42.275 0.100 1.00 0.00 C
181
+ ATOM 180 NE ARG A 23 9.097 -42.712 -0.233 1.00 0.00 N
182
+ ATOM 181 NH1 ARG A 23 9.025 -44.388 1.356 1.00 0.00 N
183
+ ATOM 182 NH2 ARG A 23 7.223 -44.020 -0.013 1.00 0.00 N
184
+ ATOM 183 CZ ARG A 23 8.451 -43.706 0.371 1.00 0.00 C
185
+ ATOM 184 N THR A 24 14.580 -37.845 -1.279 1.00 0.00 N
186
+ ATOM 185 CA THR A 24 15.569 -37.127 -0.484 1.00 0.00 C
187
+ ATOM 186 C THR A 24 14.962 -36.648 0.832 1.00 0.00 C
188
+ ATOM 187 CB THR A 24 16.141 -35.924 -1.257 1.00 0.00 C
189
+ ATOM 188 O THR A 24 13.739 -36.573 0.965 1.00 0.00 O
190
+ ATOM 189 CG2 THR A 24 16.930 -36.379 -2.479 1.00 0.00 C
191
+ ATOM 190 OG1 THR A 24 15.063 -35.081 -1.683 1.00 0.00 O
192
+ ATOM 191 N THR A 25 15.659 -36.776 1.864 1.00 0.00 N
193
+ ATOM 192 CA THR A 25 15.651 -36.531 3.301 1.00 0.00 C
194
+ ATOM 193 C THR A 25 15.395 -35.056 3.597 1.00 0.00 C
195
+ ATOM 194 CB THR A 25 16.978 -36.965 3.950 1.00 0.00 C
196
+ ATOM 195 O THR A 25 15.430 -34.634 4.755 1.00 0.00 O
197
+ ATOM 196 CG2 THR A 25 17.085 -38.484 4.022 1.00 0.00 C
198
+ ATOM 197 OG1 THR A 25 18.071 -36.456 3.174 1.00 0.00 O
199
+ ATOM 198 N ASP A 26 15.257 -34.149 2.524 1.00 0.00 N
200
+ ATOM 199 CA ASP A 26 14.975 -32.848 3.123 1.00 0.00 C
201
+ ATOM 200 C ASP A 26 13.621 -32.851 3.830 1.00 0.00 C
202
+ ATOM 201 CB ASP A 26 15.011 -31.748 2.059 1.00 0.00 C
203
+ ATOM 202 O ASP A 26 12.577 -32.761 3.181 1.00 0.00 O
204
+ ATOM 203 CG ASP A 26 16.421 -31.311 1.706 1.00 0.00 C
205
+ ATOM 204 OD1 ASP A 26 17.348 -31.529 2.515 1.00 0.00 O
206
+ ATOM 205 OD2 ASP A 26 16.607 -30.739 0.610 1.00 0.00 O
207
+ ATOM 206 N GLU A 27 13.627 -33.551 4.951 1.00 0.00 N
208
+ ATOM 207 CA GLU A 27 12.537 -33.601 5.921 1.00 0.00 C
209
+ ATOM 208 C GLU A 27 12.095 -32.200 6.328 1.00 0.00 C
210
+ ATOM 209 CB GLU A 27 12.953 -34.403 7.157 1.00 0.00 C
211
+ ATOM 210 O GLU A 27 12.927 -31.311 6.517 1.00 0.00 O
212
+ ATOM 211 CG GLU A 27 13.000 -35.906 6.928 1.00 0.00 C
213
+ ATOM 212 CD GLU A 27 13.227 -36.700 8.206 1.00 0.00 C
214
+ ATOM 213 OE1 GLU A 27 13.417 -36.083 9.278 1.00 0.00 O
215
+ ATOM 214 OE2 GLU A 27 13.214 -37.949 8.132 1.00 0.00 O
216
+ ATOM 215 N GLY A 28 11.027 -31.754 5.954 1.00 0.00 N
217
+ ATOM 216 CA GLY A 28 10.176 -30.636 6.330 1.00 0.00 C
218
+ ATOM 217 C GLY A 28 8.789 -30.711 5.720 1.00 0.00 C
219
+ ATOM 218 O GLY A 28 8.406 -31.740 5.160 1.00 0.00 O
220
+ ATOM 219 N THR A 29 7.959 -29.827 6.263 1.00 0.00 N
221
+ ATOM 220 CA THR A 29 6.642 -29.700 5.649 1.00 0.00 C
222
+ ATOM 221 C THR A 29 6.696 -28.770 4.441 1.00 0.00 C
223
+ ATOM 222 CB THR A 29 5.602 -29.177 6.658 1.00 0.00 C
224
+ ATOM 223 O THR A 29 7.139 -27.626 4.551 1.00 0.00 O
225
+ ATOM 224 CG2 THR A 29 4.206 -29.149 6.045 1.00 0.00 C
226
+ ATOM 225 OG1 THR A 29 5.591 -30.029 7.810 1.00 0.00 O
227
+ ATOM 226 N TRP A 30 6.511 -29.304 3.312 1.00 0.00 N
228
+ ATOM 227 CA TRP A 30 6.478 -28.516 2.085 1.00 0.00 C
229
+ ATOM 228 C TRP A 30 5.046 -28.332 1.594 1.00 0.00 C
230
+ ATOM 229 CB TRP A 30 7.323 -29.182 0.995 1.00 0.00 C
231
+ ATOM 230 O TRP A 30 4.190 -29.190 1.823 1.00 0.00 O
232
+ ATOM 231 CG TRP A 30 8.793 -29.190 1.284 1.00 0.00 C
233
+ ATOM 232 CD1 TRP A 30 9.491 -30.135 1.984 1.00 0.00 C
234
+ ATOM 233 CD2 TRP A 30 9.749 -28.202 0.884 1.00 0.00 C
235
+ ATOM 234 CE2 TRP A 30 11.007 -28.614 1.376 1.00 0.00 C
236
+ ATOM 235 CE3 TRP A 30 9.662 -27.008 0.156 1.00 0.00 C
237
+ ATOM 236 NE1 TRP A 30 10.823 -29.795 2.042 1.00 0.00 N
238
+ ATOM 237 CH2 TRP A 30 12.058 -26.707 0.447 1.00 0.00 C
239
+ ATOM 238 CZ2 TRP A 30 12.171 -27.871 1.162 1.00 0.00 C
240
+ ATOM 239 CZ3 TRP A 30 10.821 -26.271 -0.055 1.00 0.00 C
241
+ ATOM 240 N VAL A 31 4.838 -27.182 0.993 1.00 0.00 N
242
+ ATOM 241 CA VAL A 31 3.490 -26.864 0.535 1.00 0.00 C
243
+ ATOM 242 C VAL A 31 3.507 -26.580 -0.965 1.00 0.00 C
244
+ ATOM 243 CB VAL A 31 2.901 -25.656 1.299 1.00 0.00 C
245
+ ATOM 244 O VAL A 31 4.339 -25.808 -1.448 1.00 0.00 O
246
+ ATOM 245 CG1 VAL A 31 1.512 -25.307 0.769 1.00 0.00 C
247
+ ATOM 246 CG2 VAL A 31 2.846 -25.950 2.797 1.00 0.00 C
248
+ ATOM 247 N ALA A 32 2.722 -27.255 -1.694 1.00 0.00 N
249
+ ATOM 248 CA ALA A 32 2.403 -26.904 -3.076 1.00 0.00 C
250
+ ATOM 249 C ALA A 32 1.118 -26.084 -3.152 1.00 0.00 C
251
+ ATOM 250 CB ALA A 32 2.279 -28.163 -3.929 1.00 0.00 C
252
+ ATOM 251 O ALA A 32 0.036 -26.584 -2.836 1.00 0.00 O
253
+ ATOM 252 N GLY A 33 1.236 -24.777 -3.307 1.00 0.00 N
254
+ ATOM 253 CA GLY A 33 0.079 -23.921 -3.520 1.00 0.00 C
255
+ ATOM 254 C GLY A 33 -0.433 -23.956 -4.948 1.00 0.00 C
256
+ ATOM 255 O GLY A 33 0.305 -23.645 -5.885 1.00 0.00 O
257
+ ATOM 256 N VAL A 34 -1.640 -24.450 -5.120 1.00 0.00 N
258
+ ATOM 257 CA VAL A 34 -2.257 -24.533 -6.439 1.00 0.00 C
259
+ ATOM 258 C VAL A 34 -3.227 -23.370 -6.631 1.00 0.00 C
260
+ ATOM 259 CB VAL A 34 -2.991 -25.879 -6.639 1.00 0.00 C
261
+ ATOM 260 O VAL A 34 -4.219 -23.256 -5.907 1.00 0.00 O
262
+ ATOM 261 CG1 VAL A 34 -3.582 -25.967 -8.044 1.00 0.00 C
263
+ ATOM 262 CG2 VAL A 34 -2.042 -27.047 -6.380 1.00 0.00 C
264
+ ATOM 263 N PHE A 35 -2.794 -22.477 -7.516 1.00 0.00 N
265
+ ATOM 264 CA PHE A 35 -3.562 -21.271 -7.802 1.00 0.00 C
266
+ ATOM 265 C PHE A 35 -4.197 -21.348 -9.185 1.00 0.00 C
267
+ ATOM 266 CB PHE A 35 -2.671 -20.029 -7.702 1.00 0.00 C
268
+ ATOM 267 O PHE A 35 -3.528 -21.687 -10.163 1.00 0.00 O
269
+ ATOM 268 CG PHE A 35 -2.017 -19.857 -6.358 1.00 0.00 C
270
+ ATOM 269 CD1 PHE A 35 -2.585 -19.037 -5.392 1.00 0.00 C
271
+ ATOM 270 CD2 PHE A 35 -0.831 -20.517 -6.061 1.00 0.00 C
272
+ ATOM 271 CE1 PHE A 35 -1.981 -18.876 -4.147 1.00 0.00 C
273
+ ATOM 272 CE2 PHE A 35 -0.222 -20.362 -4.820 1.00 0.00 C
274
+ ATOM 273 CZ PHE A 35 -0.798 -19.541 -3.864 1.00 0.00 C
275
+ ATOM 274 N VAL A 36 -5.454 -21.133 -9.226 1.00 0.00 N
276
+ ATOM 275 CA VAL A 36 -6.129 -21.164 -10.519 1.00 0.00 C
277
+ ATOM 276 C VAL A 36 -6.763 -19.804 -10.803 1.00 0.00 C
278
+ ATOM 277 CB VAL A 36 -7.202 -22.273 -10.574 1.00 0.00 C
279
+ ATOM 278 O VAL A 36 -7.518 -19.279 -9.980 1.00 0.00 O
280
+ ATOM 279 CG1 VAL A 36 -7.887 -22.296 -11.939 1.00 0.00 C
281
+ ATOM 280 CG2 VAL A 36 -6.579 -23.633 -10.262 1.00 0.00 C
282
+ ATOM 281 N TYR A 37 -6.316 -19.238 -11.998 1.00 0.00 N
283
+ ATOM 282 CA TYR A 37 -6.820 -17.971 -12.515 1.00 0.00 C
284
+ ATOM 283 C TYR A 37 -7.817 -18.199 -13.643 1.00 0.00 C
285
+ ATOM 284 CB TYR A 37 -5.663 -17.095 -13.009 1.00 0.00 C
286
+ ATOM 285 O TYR A 37 -7.532 -18.929 -14.595 1.00 0.00 O
287
+ ATOM 286 CG TYR A 37 -4.656 -16.759 -11.937 1.00 0.00 C
288
+ ATOM 287 CD1 TYR A 37 -4.752 -15.574 -11.210 1.00 0.00 C
289
+ ATOM 288 CD2 TYR A 37 -3.605 -17.624 -11.650 1.00 0.00 C
290
+ ATOM 289 CE1 TYR A 37 -3.824 -15.260 -10.223 1.00 0.00 C
291
+ ATOM 290 CE2 TYR A 37 -2.671 -17.320 -10.664 1.00 0.00 C
292
+ ATOM 291 OH TYR A 37 -1.868 -15.830 -8.981 1.00 0.00 O
293
+ ATOM 292 CZ TYR A 37 -2.789 -16.137 -9.957 1.00 0.00 C
294
+ ATOM 293 N GLY A 38 -9.043 -17.620 -13.541 1.00 0.00 N
295
+ ATOM 294 CA GLY A 38 -10.043 -17.681 -14.594 1.00 0.00 C
296
+ ATOM 295 C GLY A 38 -10.738 -19.026 -14.681 1.00 0.00 C
297
+ ATOM 296 O GLY A 38 -11.406 -19.323 -15.673 1.00 0.00 O
298
+ ATOM 297 N GLY A 39 -10.519 -19.942 -13.750 1.00 0.00 N
299
+ ATOM 298 CA GLY A 39 -11.150 -21.253 -13.766 1.00 0.00 C
300
+ ATOM 299 C GLY A 39 -12.472 -21.287 -13.024 1.00 0.00 C
301
+ ATOM 300 O GLY A 39 -12.837 -20.322 -12.349 1.00 0.00 O
302
+ ATOM 301 N SER A 40 -13.331 -22.289 -13.497 1.00 0.00 N
303
+ ATOM 302 CA SER A 40 -14.582 -22.510 -12.781 1.00 0.00 C
304
+ ATOM 303 C SER A 40 -14.340 -23.198 -11.442 1.00 0.00 C
305
+ ATOM 304 CB SER A 40 -15.543 -23.348 -13.627 1.00 0.00 C
306
+ ATOM 305 O SER A 40 -13.341 -23.900 -11.271 1.00 0.00 O
307
+ ATOM 306 OG SER A 40 -15.156 -24.710 -13.628 1.00 0.00 O
308
+ ATOM 307 N LYS A 41 -15.026 -22.801 -10.351 1.00 0.00 N
309
+ ATOM 308 CA LYS A 41 -15.021 -23.491 -9.064 1.00 0.00 C
310
+ ATOM 309 C LYS A 41 -15.066 -25.005 -9.251 1.00 0.00 C
311
+ ATOM 310 CB LYS A 41 -16.203 -23.034 -8.206 1.00 0.00 C
312
+ ATOM 311 O LYS A 41 -14.407 -25.746 -8.519 1.00 0.00 O
313
+ ATOM 312 CG LYS A 41 -16.084 -23.416 -6.738 1.00 0.00 C
314
+ ATOM 313 CD LYS A 41 -17.235 -22.846 -5.918 1.00 0.00 C
315
+ ATOM 314 CE LYS A 41 -17.180 -23.318 -4.472 1.00 0.00 C
316
+ ATOM 315 NZ LYS A 41 -18.318 -22.778 -3.668 1.00 0.00 N
317
+ ATOM 316 N THR A 42 -15.757 -25.401 -10.291 1.00 0.00 N
318
+ ATOM 317 CA THR A 42 -15.914 -26.834 -10.518 1.00 0.00 C
319
+ ATOM 318 C THR A 42 -14.588 -27.464 -10.933 1.00 0.00 C
320
+ ATOM 319 CB THR A 42 -16.979 -27.116 -11.594 1.00 0.00 C
321
+ ATOM 320 O THR A 42 -14.227 -28.539 -10.450 1.00 0.00 O
322
+ ATOM 321 CG2 THR A 42 -17.181 -28.615 -11.788 1.00 0.00 C
323
+ ATOM 322 OG1 THR A 42 -18.222 -26.525 -11.194 1.00 0.00 O
324
+ ATOM 323 N SER A 43 -13.860 -26.814 -11.826 1.00 0.00 N
325
+ ATOM 324 CA SER A 43 -12.581 -27.351 -12.279 1.00 0.00 C
326
+ ATOM 325 C SER A 43 -11.597 -27.488 -11.122 1.00 0.00 C
327
+ ATOM 326 CB SER A 43 -11.980 -26.459 -13.367 1.00 0.00 C
328
+ ATOM 327 O SER A 43 -10.899 -28.498 -11.011 1.00 0.00 O
329
+ ATOM 328 OG SER A 43 -12.805 -26.446 -14.519 1.00 0.00 O
330
+ ATOM 329 N LEU A 44 -11.652 -26.563 -10.214 1.00 0.00 N
331
+ ATOM 330 CA LEU A 44 -10.724 -26.588 -9.089 1.00 0.00 C
332
+ ATOM 331 C LEU A 44 -11.131 -27.650 -8.073 1.00 0.00 C
333
+ ATOM 332 CB LEU A 44 -10.663 -25.215 -8.414 1.00 0.00 C
334
+ ATOM 333 O LEU A 44 -10.274 -28.325 -7.497 1.00 0.00 O
335
+ ATOM 334 CG LEU A 44 -9.707 -24.196 -9.035 1.00 0.00 C
336
+ ATOM 335 CD1 LEU A 44 -10.357 -22.817 -9.077 1.00 0.00 C
337
+ ATOM 336 CD2 LEU A 44 -8.395 -24.151 -8.258 1.00 0.00 C
338
+ ATOM 337 N TYR A 45 -12.366 -27.638 -7.868 1.00 0.00 N
339
+ ATOM 338 CA TYR A 45 -12.879 -28.675 -6.979 1.00 0.00 C
340
+ ATOM 339 C TYR A 45 -12.484 -30.061 -7.474 1.00 0.00 C
341
+ ATOM 340 CB TYR A 45 -14.402 -28.577 -6.859 1.00 0.00 C
342
+ ATOM 341 O TYR A 45 -12.050 -30.907 -6.688 1.00 0.00 O
343
+ ATOM 342 CG TYR A 45 -15.011 -29.636 -5.972 1.00 0.00 C
344
+ ATOM 343 CD1 TYR A 45 -14.922 -29.547 -4.586 1.00 0.00 C
345
+ ATOM 344 CD2 TYR A 45 -15.675 -30.729 -6.520 1.00 0.00 C
346
+ ATOM 345 CE1 TYR A 45 -15.480 -30.521 -3.764 1.00 0.00 C
347
+ ATOM 346 CE2 TYR A 45 -16.235 -31.710 -5.709 1.00 0.00 C
348
+ ATOM 347 OH TYR A 45 -16.688 -32.565 -3.527 1.00 0.00 O
349
+ ATOM 348 CZ TYR A 45 -16.134 -31.597 -4.335 1.00 0.00 C
350
+ ATOM 349 N ASN A 46 -12.609 -30.261 -8.817 1.00 0.00 N
351
+ ATOM 350 CA ASN A 46 -12.232 -31.546 -9.398 1.00 0.00 C
352
+ ATOM 351 C ASN A 46 -10.739 -31.815 -9.242 1.00 0.00 C
353
+ ATOM 352 CB ASN A 46 -12.631 -31.606 -10.874 1.00 0.00 C
354
+ ATOM 353 O ASN A 46 -10.334 -32.933 -8.919 1.00 0.00 O
355
+ ATOM 354 CG ASN A 46 -14.134 -31.652 -11.071 1.00 0.00 C
356
+ ATOM 355 ND2 ASN A 46 -14.586 -31.304 -12.269 1.00 0.00 N
357
+ ATOM 356 OD1 ASN A 46 -14.882 -31.999 -10.152 1.00 0.00 O
358
+ ATOM 357 N LEU A 47 -9.932 -30.815 -9.500 1.00 0.00 N
359
+ ATOM 358 CA LEU A 47 -8.485 -30.955 -9.372 1.00 0.00 C
360
+ ATOM 359 C LEU A 47 -8.095 -31.261 -7.930 1.00 0.00 C
361
+ ATOM 360 CB LEU A 47 -7.779 -29.681 -9.844 1.00 0.00 C
362
+ ATOM 361 O LEU A 47 -7.261 -32.135 -7.681 1.00 0.00 O
363
+ ATOM 362 CG LEU A 47 -6.251 -29.698 -9.802 1.00 0.00 C
364
+ ATOM 363 CD1 LEU A 47 -5.708 -30.821 -10.679 1.00 0.00 C
365
+ ATOM 364 CD2 LEU A 47 -5.688 -28.350 -10.241 1.00 0.00 C
366
+ ATOM 365 N ARG A 48 -8.732 -30.519 -6.991 1.00 0.00 N
367
+ ATOM 366 CA ARG A 48 -8.457 -30.744 -5.576 1.00 0.00 C
368
+ ATOM 367 C ARG A 48 -8.820 -32.168 -5.167 1.00 0.00 C
369
+ ATOM 368 CB ARG A 48 -9.223 -29.740 -4.712 1.00 0.00 C
370
+ ATOM 369 O ARG A 48 -8.036 -32.845 -4.498 1.00 0.00 O
371
+ ATOM 370 CG ARG A 48 -8.897 -29.827 -3.230 1.00 0.00 C
372
+ ATOM 371 CD ARG A 48 -9.734 -28.856 -2.410 1.00 0.00 C
373
+ ATOM 372 NE ARG A 48 -9.531 -29.045 -0.977 1.00 0.00 N
374
+ ATOM 373 NH1 ARG A 48 -11.230 -30.590 -0.730 1.00 0.00 N
375
+ ATOM 374 NH2 ARG A 48 -9.976 -29.960 1.082 1.00 0.00 N
376
+ ATOM 375 CZ ARG A 48 -10.246 -29.865 -0.212 1.00 0.00 C
377
+ ATOM 376 N ARG A 49 -9.999 -32.659 -5.551 1.00 0.00 N
378
+ ATOM 377 CA ARG A 49 -10.452 -34.002 -5.203 1.00 0.00 C
379
+ ATOM 378 C ARG A 49 -9.580 -35.063 -5.869 1.00 0.00 C
380
+ ATOM 379 CB ARG A 49 -11.914 -34.198 -5.607 1.00 0.00 C
381
+ ATOM 380 O ARG A 49 -9.252 -36.079 -5.254 1.00 0.00 O
382
+ ATOM 381 CG ARG A 49 -12.898 -33.395 -4.769 1.00 0.00 C
383
+ ATOM 382 CD ARG A 49 -12.939 -33.883 -3.327 1.00 0.00 C
384
+ ATOM 383 NE ARG A 49 -13.693 -35.127 -3.201 1.00 0.00 N
385
+ ATOM 384 NH1 ARG A 49 -13.490 -35.259 -0.904 1.00 0.00 N
386
+ ATOM 385 NH2 ARG A 49 -14.635 -36.879 -2.052 1.00 0.00 N
387
+ ATOM 386 CZ ARG A 49 -13.938 -35.752 -2.053 1.00 0.00 C
388
+ ATOM 387 N GLY A 50 -9.238 -34.856 -7.164 1.00 0.00 N
389
+ ATOM 388 CA GLY A 50 -8.331 -35.761 -7.853 1.00 0.00 C
390
+ ATOM 389 C GLY A 50 -6.964 -35.845 -7.201 1.00 0.00 C
391
+ ATOM 390 O GLY A 50 -6.391 -36.931 -7.085 1.00 0.00 O
392
+ ATOM 391 N THR A 51 -6.459 -34.688 -6.745 1.00 0.00 N
393
+ ATOM 392 CA THR A 51 -5.171 -34.650 -6.060 1.00 0.00 C
394
+ ATOM 393 C THR A 51 -5.231 -35.435 -4.753 1.00 0.00 C
395
+ ATOM 394 CB THR A 51 -4.733 -33.202 -5.774 1.00 0.00 C
396
+ ATOM 395 O THR A 51 -4.302 -36.177 -4.425 1.00 0.00 O
397
+ ATOM 396 CG2 THR A 51 -3.381 -33.167 -5.069 1.00 0.00 C
398
+ ATOM 397 OG1 THR A 51 -4.633 -32.486 -7.011 1.00 0.00 O
399
+ ATOM 398 N ALA A 52 -6.359 -35.300 -4.018 1.00 0.00 N
400
+ ATOM 399 CA ALA A 52 -6.542 -36.020 -2.760 1.00 0.00 C
401
+ ATOM 400 C ALA A 52 -6.560 -37.528 -2.990 1.00 0.00 C
402
+ ATOM 401 CB ALA A 52 -7.831 -35.573 -2.074 1.00 0.00 C
403
+ ATOM 402 O ALA A 52 -6.003 -38.289 -2.196 1.00 0.00 O
404
+ ATOM 403 N LEU A 53 -7.095 -37.934 -4.111 1.00 0.00 N
405
+ ATOM 404 CA LEU A 53 -7.178 -39.352 -4.442 1.00 0.00 C
406
+ ATOM 405 C LEU A 53 -5.821 -39.887 -4.889 1.00 0.00 C
407
+ ATOM 406 CB LEU A 53 -8.219 -39.587 -5.539 1.00 0.00 C
408
+ ATOM 407 O LEU A 53 -5.495 -41.050 -4.641 1.00 0.00 O
409
+ ATOM 408 CG LEU A 53 -9.684 -39.419 -5.132 1.00 0.00 C
410
+ ATOM 409 CD1 LEU A 53 -10.592 -39.554 -6.349 1.00 0.00 C
411
+ ATOM 410 CD2 LEU A 53 -10.061 -40.438 -4.061 1.00 0.00 C
412
+ ATOM 411 N ALA A 54 -5.054 -39.057 -5.560 1.00 0.00 N
413
+ ATOM 412 CA ALA A 54 -3.763 -39.461 -6.110 1.00 0.00 C
414
+ ATOM 413 C ALA A 54 -2.717 -39.604 -5.008 1.00 0.00 C
415
+ ATOM 414 CB ALA A 54 -3.293 -38.455 -7.157 1.00 0.00 C
416
+ ATOM 415 O ALA A 54 -1.841 -40.470 -5.083 1.00 0.00 O
417
+ ATOM 416 N ILE A 55 -2.884 -38.686 -4.034 1.00 0.00 N
418
+ ATOM 417 CA ILE A 55 -1.915 -38.657 -2.944 1.00 0.00 C
419
+ ATOM 418 C ILE A 55 -2.639 -38.781 -1.606 1.00 0.00 C
420
+ ATOM 419 CB ILE A 55 -1.066 -37.366 -2.977 1.00 0.00 C
421
+ ATOM 420 O ILE A 55 -2.907 -37.777 -0.943 1.00 0.00 O
422
+ ATOM 421 CG1 ILE A 55 -0.538 -37.109 -4.393 1.00 0.00 C
423
+ ATOM 422 CG2 ILE A 55 0.086 -37.452 -1.971 1.00 0.00 C
424
+ ATOM 423 CD1 ILE A 55 0.184 -35.779 -4.552 1.00 0.00 C
425
+ ATOM 424 N PRO A 56 -2.951 -39.976 -1.104 1.00 0.00 N
426
+ ATOM 425 CA PRO A 56 -3.750 -40.156 0.110 1.00 0.00 C
427
+ ATOM 426 C PRO A 56 -3.068 -39.591 1.355 1.00 0.00 C
428
+ ATOM 427 CB PRO A 56 -3.898 -41.676 0.212 1.00 0.00 C
429
+ ATOM 428 O PRO A 56 -3.743 -39.195 2.307 1.00 0.00 O
430
+ ATOM 429 CG PRO A 56 -3.621 -42.180 -1.167 1.00 0.00 C
431
+ ATOM 430 CD PRO A 56 -2.780 -41.164 -1.886 1.00 0.00 C
432
+ ATOM 431 N GLN A 57 -1.757 -39.486 1.365 1.00 0.00 N
433
+ ATOM 432 CA GLN A 57 -1.045 -39.091 2.575 1.00 0.00 C
434
+ ATOM 433 C GLN A 57 -0.896 -37.575 2.656 1.00 0.00 C
435
+ ATOM 434 CB GLN A 57 0.331 -39.758 2.632 1.00 0.00 C
436
+ ATOM 435 O GLN A 57 -0.336 -37.050 3.621 1.00 0.00 O
437
+ ATOM 436 CG GLN A 57 0.284 -41.275 2.515 1.00 0.00 C
438
+ ATOM 437 CD GLN A 57 1.581 -41.937 2.945 1.00 0.00 C
439
+ ATOM 438 NE2 GLN A 57 1.726 -43.219 2.623 1.00 0.00 N
440
+ ATOM 439 OE1 GLN A 57 2.443 -41.302 3.558 1.00 0.00 O
441
+ ATOM 440 N CYS A 58 -1.517 -36.884 1.642 1.00 0.00 N
442
+ ATOM 441 CA CYS A 58 -1.353 -35.434 1.639 1.00 0.00 C
443
+ ATOM 442 C CYS A 58 -2.468 -34.758 2.427 1.00 0.00 C
444
+ ATOM 443 CB CYS A 58 -1.331 -34.900 0.208 1.00 0.00 C
445
+ ATOM 444 O CYS A 58 -3.531 -35.347 2.637 1.00 0.00 O
446
+ ATOM 445 SG CYS A 58 -2.929 -34.993 -0.628 1.00 0.00 S
447
+ ATOM 446 N ARG A 59 -2.220 -33.674 3.083 1.00 0.00 N
448
+ ATOM 447 CA ARG A 59 -3.227 -32.817 3.703 1.00 0.00 C
449
+ ATOM 448 C ARG A 59 -3.559 -31.628 2.808 1.00 0.00 C
450
+ ATOM 449 CB ARG A 59 -2.747 -32.326 5.070 1.00 0.00 C
451
+ ATOM 450 O ARG A 59 -2.663 -30.911 2.361 1.00 0.00 O
452
+ ATOM 451 CG ARG A 59 -2.627 -33.426 6.113 1.00 0.00 C
453
+ ATOM 452 CD ARG A 59 -2.285 -32.867 7.486 1.00 0.00 C
454
+ ATOM 453 NE ARG A 59 -2.093 -33.930 8.469 1.00 0.00 N
455
+ ATOM 454 NH1 ARG A 59 -1.640 -32.504 10.229 1.00 0.00 N
456
+ ATOM 455 NH2 ARG A 59 -1.641 -34.773 10.557 1.00 0.00 N
457
+ ATOM 456 CZ ARG A 59 -1.792 -33.733 9.750 1.00 0.00 C
458
+ ATOM 457 N LEU A 60 -4.794 -31.505 2.455 1.00 0.00 N
459
+ ATOM 458 CA LEU A 60 -5.219 -30.451 1.540 1.00 0.00 C
460
+ ATOM 459 C LEU A 60 -6.093 -29.428 2.258 1.00 0.00 C
461
+ ATOM 460 CB LEU A 60 -5.980 -31.046 0.352 1.00 0.00 C
462
+ ATOM 461 O LEU A 60 -6.907 -29.791 3.111 1.00 0.00 O
463
+ ATOM 462 CG LEU A 60 -5.168 -31.926 -0.601 1.00 0.00 C
464
+ ATOM 463 CD1 LEU A 60 -5.797 -33.312 -0.706 1.00 0.00 C
465
+ ATOM 464 CD2 LEU A 60 -5.066 -31.273 -1.975 1.00 0.00 C
466
+ ATOM 465 N THR A 61 -5.867 -28.169 2.063 1.00 0.00 N
467
+ ATOM 466 CA THR A 61 -6.760 -27.150 2.602 1.00 0.00 C
468
+ ATOM 467 C THR A 61 -8.051 -27.079 1.792 1.00 0.00 C
469
+ ATOM 468 CB THR A 61 -6.084 -25.766 2.616 1.00 0.00 C
470
+ ATOM 469 O THR A 61 -8.116 -27.588 0.671 1.00 0.00 O
471
+ ATOM 470 CG2 THR A 61 -4.765 -25.806 3.383 1.00 0.00 C
472
+ ATOM 471 OG1 THR A 61 -5.829 -25.350 1.269 1.00 0.00 O
473
+ ATOM 472 N PRO A 62 -9.178 -26.488 2.313 1.00 0.00 N
474
+ ATOM 473 CA PRO A 62 -10.337 -26.173 1.474 1.00 0.00 C
475
+ ATOM 474 C PRO A 62 -10.016 -25.155 0.382 1.00 0.00 C
476
+ ATOM 475 CB PRO A 62 -11.349 -25.602 2.473 1.00 0.00 C
477
+ ATOM 476 O PRO A 62 -8.996 -24.466 0.456 1.00 0.00 O
478
+ ATOM 477 CG PRO A 62 -10.806 -25.965 3.817 1.00 0.00 C
479
+ ATOM 478 CD PRO A 62 -9.326 -26.192 3.689 1.00 0.00 C
480
+ ATOM 479 N LEU A 63 -10.859 -25.211 -0.650 1.00 0.00 N
481
+ ATOM 480 CA LEU A 63 -10.741 -24.168 -1.664 1.00 0.00 C
482
+ ATOM 481 C LEU A 63 -10.973 -22.789 -1.056 1.00 0.00 C
483
+ ATOM 482 CB LEU A 63 -11.737 -24.412 -2.801 1.00 0.00 C
484
+ ATOM 483 O LEU A 63 -11.905 -22.602 -0.270 1.00 0.00 O
485
+ ATOM 484 CG LEU A 63 -11.451 -25.610 -3.707 1.00 0.00 C
486
+ ATOM 485 CD1 LEU A 63 -12.650 -25.893 -4.607 1.00 0.00 C
487
+ ATOM 486 CD2 LEU A 63 -10.198 -25.362 -4.541 1.00 0.00 C
488
+ ATOM 487 N SER A 64 -9.999 -22.021 -1.196 1.00 0.00 N
489
+ ATOM 488 CA SER A 64 -10.104 -20.645 -0.721 1.00 0.00 C
490
+ ATOM 489 C SER A 64 -10.078 -19.656 -1.881 1.00 0.00 C
491
+ ATOM 490 CB SER A 64 -8.971 -20.327 0.257 1.00 0.00 C
492
+ ATOM 491 O SER A 64 -9.656 -19.999 -2.987 1.00 0.00 O
493
+ ATOM 492 OG SER A 64 -9.052 -21.151 1.406 1.00 0.00 O
494
+ ATOM 493 N ARG A 65 -10.763 -18.557 -1.650 1.00 0.00 N
495
+ ATOM 494 CA ARG A 65 -10.845 -17.470 -2.620 1.00 0.00 C
496
+ ATOM 495 C ARG A 65 -9.980 -16.289 -2.193 1.00 0.00 C
497
+ ATOM 496 CB ARG A 65 -12.296 -17.019 -2.801 1.00 0.00 C
498
+ ATOM 497 O ARG A 65 -9.948 -15.931 -1.014 1.00 0.00 O
499
+ ATOM 498 CG ARG A 65 -13.185 -18.057 -3.465 1.00 0.00 C
500
+ ATOM 499 CD ARG A 65 -14.597 -17.533 -3.685 1.00 0.00 C
501
+ ATOM 500 NE ARG A 65 -15.458 -18.542 -4.297 1.00 0.00 N
502
+ ATOM 501 NH1 ARG A 65 -17.297 -17.156 -4.488 1.00 0.00 N
503
+ ATOM 502 NH2 ARG A 65 -17.413 -19.328 -5.210 1.00 0.00 N
504
+ ATOM 503 CZ ARG A 65 -16.720 -18.340 -4.663 1.00 0.00 C
505
+ ATOM 504 N LEU A 66 -9.044 -15.916 -3.053 1.00 0.00 N
506
+ ATOM 505 CA LEU A 66 -8.287 -14.693 -2.804 1.00 0.00 C
507
+ ATOM 506 C LEU A 66 -8.610 -13.632 -3.851 1.00 0.00 C
508
+ ATOM 507 CB LEU A 66 -6.784 -14.985 -2.803 1.00 0.00 C
509
+ ATOM 508 O LEU A 66 -8.832 -13.954 -5.020 1.00 0.00 O
510
+ ATOM 509 CG LEU A 66 -6.257 -15.825 -1.640 1.00 0.00 C
511
+ ATOM 510 CD1 LEU A 66 -4.843 -16.313 -1.937 1.00 0.00 C
512
+ ATOM 511 CD2 LEU A 66 -6.290 -15.024 -0.342 1.00 0.00 C
513
+ ATOM 512 N PRO A 67 -8.787 -12.396 -3.306 1.00 0.00 N
514
+ ATOM 513 CA PRO A 67 -8.768 -11.326 -4.306 1.00 0.00 C
515
+ ATOM 514 C PRO A 67 -7.466 -11.285 -5.101 1.00 0.00 C
516
+ ATOM 515 CB PRO A 67 -8.936 -10.056 -3.467 1.00 0.00 C
517
+ ATOM 516 O PRO A 67 -6.398 -11.587 -4.561 1.00 0.00 O
518
+ ATOM 517 CG PRO A 67 -9.110 -10.545 -2.065 1.00 0.00 C
519
+ ATOM 518 CD PRO A 67 -8.791 -12.012 -2.029 1.00 0.00 C
520
+ ATOM 519 N PHE A 68 -7.406 -11.299 -6.366 1.00 0.00 N
521
+ ATOM 520 CA PHE A 68 -6.249 -11.289 -7.253 1.00 0.00 C
522
+ ATOM 521 C PHE A 68 -5.075 -10.564 -6.605 1.00 0.00 C
523
+ ATOM 522 CB PHE A 68 -6.600 -10.630 -8.590 1.00 0.00 C
524
+ ATOM 523 O PHE A 68 -3.936 -11.028 -6.678 1.00 0.00 O
525
+ ATOM 524 CG PHE A 68 -6.048 -11.354 -9.788 1.00 0.00 C
526
+ ATOM 525 CD1 PHE A 68 -4.830 -10.982 -10.342 1.00 0.00 C
527
+ ATOM 526 CD2 PHE A 68 -6.749 -12.409 -10.360 1.00 0.00 C
528
+ ATOM 527 CE1 PHE A 68 -4.317 -11.651 -11.451 1.00 0.00 C
529
+ ATOM 528 CE2 PHE A 68 -6.242 -13.082 -11.468 1.00 0.00 C
530
+ ATOM 529 CZ PHE A 68 -5.026 -12.700 -12.013 1.00 0.00 C
531
+ ATOM 530 N GLY A 69 -5.279 -9.288 -6.187 1.00 0.00 N
532
+ ATOM 531 CA GLY A 69 -4.133 -8.579 -5.640 1.00 0.00 C
533
+ ATOM 532 C GLY A 69 -3.402 -9.363 -4.567 1.00 0.00 C
534
+ ATOM 533 O GLY A 69 -2.280 -9.017 -4.193 1.00 0.00 O
535
+ ATOM 534 N MET A 70 -4.057 -10.321 -4.029 1.00 0.00 N
536
+ ATOM 535 CA MET A 70 -3.394 -11.005 -2.922 1.00 0.00 C
537
+ ATOM 536 C MET A 70 -2.758 -12.309 -3.391 1.00 0.00 C
538
+ ATOM 537 CB MET A 70 -4.386 -11.284 -1.791 1.00 0.00 C
539
+ ATOM 538 O MET A 70 -2.051 -12.970 -2.628 1.00 0.00 O
540
+ ATOM 539 CG MET A 70 -4.836 -10.036 -1.048 1.00 0.00 C
541
+ ATOM 540 SD MET A 70 -5.368 -10.394 0.670 1.00 0.00 S
542
+ ATOM 541 CE MET A 70 -6.926 -11.267 0.348 1.00 0.00 C
543
+ ATOM 542 N ALA A 71 -2.979 -12.750 -4.663 1.00 0.00 N
544
+ ATOM 543 CA ALA A 71 -2.406 -14.002 -5.152 1.00 0.00 C
545
+ ATOM 544 C ALA A 71 -0.905 -13.863 -5.389 1.00 0.00 C
546
+ ATOM 545 CB ALA A 71 -3.107 -14.444 -6.434 1.00 0.00 C
547
+ ATOM 546 O ALA A 71 -0.427 -12.792 -5.769 1.00 0.00 O
548
+ ATOM 547 N PRO A 72 -0.030 -14.818 -4.882 1.00 0.00 N
549
+ ATOM 548 CA PRO A 72 1.422 -14.747 -5.058 1.00 0.00 C
550
+ ATOM 549 C PRO A 72 1.844 -14.815 -6.524 1.00 0.00 C
551
+ ATOM 550 CB PRO A 72 1.931 -15.968 -4.287 1.00 0.00 C
552
+ ATOM 551 O PRO A 72 1.287 -15.602 -7.294 1.00 0.00 O
553
+ ATOM 552 CG PRO A 72 0.706 -16.776 -4.000 1.00 0.00 C
554
+ ATOM 553 CD PRO A 72 -0.500 -15.957 -4.361 1.00 0.00 C
555
+ ATOM 554 N GLY A 73 2.268 -13.634 -7.194 1.00 0.00 N
556
+ ATOM 555 CA GLY A 73 3.036 -13.526 -8.424 1.00 0.00 C
557
+ ATOM 556 C GLY A 73 2.252 -12.902 -9.564 1.00 0.00 C
558
+ ATOM 557 O GLY A 73 1.136 -12.417 -9.364 1.00 0.00 O
559
+ ATOM 558 N PRO A 74 2.847 -12.359 -10.691 1.00 0.00 N
560
+ ATOM 559 CA PRO A 74 2.179 -11.753 -11.845 1.00 0.00 C
561
+ ATOM 560 C PRO A 74 1.077 -12.640 -12.421 1.00 0.00 C
562
+ ATOM 561 CB PRO A 74 3.316 -11.570 -12.854 1.00 0.00 C
563
+ ATOM 562 O PRO A 74 1.354 -13.743 -12.901 1.00 0.00 O
564
+ ATOM 563 CG PRO A 74 4.423 -12.435 -12.344 1.00 0.00 C
565
+ ATOM 564 CD PRO A 74 4.109 -12.826 -10.929 1.00 0.00 C
566
+ ATOM 565 N GLY A 75 -0.042 -12.859 -11.737 1.00 0.00 N
567
+ ATOM 566 CA GLY A 75 -1.239 -13.405 -12.356 1.00 0.00 C
568
+ ATOM 567 C GLY A 75 -1.750 -12.565 -13.511 1.00 0.00 C
569
+ ATOM 568 O GLY A 75 -1.142 -11.553 -13.865 1.00 0.00 O
570
+ ATOM 569 N PRO A 76 -2.264 -13.198 -14.641 1.00 0.00 N
571
+ ATOM 570 CA PRO A 76 -2.809 -12.281 -15.646 1.00 0.00 C
572
+ ATOM 571 C PRO A 76 -3.207 -10.929 -15.058 1.00 0.00 C
573
+ ATOM 572 CB PRO A 76 -4.036 -13.028 -16.175 1.00 0.00 C
574
+ ATOM 573 O PRO A 76 -3.650 -10.858 -13.909 1.00 0.00 O
575
+ ATOM 574 CG PRO A 76 -4.204 -14.191 -15.250 1.00 0.00 C
576
+ ATOM 575 CD PRO A 76 -3.006 -14.258 -14.346 1.00 0.00 C
577
+ ATOM 576 N GLN A 77 -2.359 -9.800 -15.389 1.00 0.00 N
578
+ ATOM 577 CA GLN A 77 -2.774 -8.414 -15.204 1.00 0.00 C
579
+ ATOM 578 C GLN A 77 -4.292 -8.279 -15.282 1.00 0.00 C
580
+ ATOM 579 CB GLN A 77 -2.112 -7.511 -16.247 1.00 0.00 C
581
+ ATOM 580 O GLN A 77 -4.950 -9.022 -16.012 1.00 0.00 O
582
+ ATOM 581 CG GLN A 77 -0.620 -7.309 -16.027 1.00 0.00 C
583
+ ATOM 582 CD GLN A 77 -0.232 -5.845 -15.940 1.00 0.00 C
584
+ ATOM 583 NE2 GLN A 77 1.004 -5.581 -15.531 1.00 0.00 N
585
+ ATOM 584 OE1 GLN A 77 -1.037 -4.957 -16.241 1.00 0.00 O
586
+ ATOM 585 N PRO A 78 -4.945 -8.024 -14.082 1.00 0.00 N
587
+ ATOM 586 CA PRO A 78 -6.368 -7.737 -14.275 1.00 0.00 C
588
+ ATOM 587 C PRO A 78 -6.689 -7.275 -15.695 1.00 0.00 C
589
+ ATOM 588 CB PRO A 78 -6.644 -6.623 -13.263 1.00 0.00 C
590
+ ATOM 589 O PRO A 78 -6.043 -6.360 -16.211 1.00 0.00 O
591
+ ATOM 590 CG PRO A 78 -5.304 -6.278 -12.699 1.00 0.00 C
592
+ ATOM 591 CD PRO A 78 -4.286 -7.215 -13.283 1.00 0.00 C
593
+ ATOM 592 N GLY A 79 -6.587 -8.034 -16.667 1.00 0.00 N
594
+ ATOM 593 CA GLY A 79 -7.445 -7.524 -17.724 1.00 0.00 C
595
+ ATOM 594 C GLY A 79 -8.830 -7.140 -17.236 1.00 0.00 C
596
+ ATOM 595 O GLY A 79 -9.113 -7.211 -16.038 1.00 0.00 O
597
+ ATOM 596 N PRO A 80 -9.414 -6.062 -17.793 1.00 0.00 N
598
+ ATOM 597 CA PRO A 80 -10.780 -5.684 -17.423 1.00 0.00 C
599
+ ATOM 598 C PRO A 80 -11.643 -6.887 -17.047 1.00 0.00 C
600
+ ATOM 599 CB PRO A 80 -11.312 -5.005 -18.688 1.00 0.00 C
601
+ ATOM 600 O PRO A 80 -12.263 -7.503 -17.917 1.00 0.00 O
602
+ ATOM 601 CG PRO A 80 -10.265 -5.252 -19.724 1.00 0.00 C
603
+ ATOM 602 CD PRO A 80 -9.079 -5.891 -19.060 1.00 0.00 C
604
+ ATOM 603 N LEU A 81 -11.049 -7.998 -16.515 1.00 0.00 N
605
+ ATOM 604 CA LEU A 81 -11.942 -9.054 -16.051 1.00 0.00 C
606
+ ATOM 605 C LEU A 81 -12.270 -8.876 -14.572 1.00 0.00 C
607
+ ATOM 606 CB LEU A 81 -11.312 -10.430 -16.284 1.00 0.00 C
608
+ ATOM 607 O LEU A 81 -11.366 -8.749 -13.743 1.00 0.00 O
609
+ ATOM 608 CG LEU A 81 -11.467 -11.018 -17.688 1.00 0.00 C
610
+ ATOM 609 CD1 LEU A 81 -10.267 -11.895 -18.030 1.00 0.00 C
611
+ ATOM 610 CD2 LEU A 81 -12.764 -11.810 -17.795 1.00 0.00 C
612
+ ATOM 611 N ARG A 82 -13.173 -7.995 -14.164 1.00 0.00 N
613
+ ATOM 612 CA ARG A 82 -14.314 -8.043 -13.256 1.00 0.00 C
614
+ ATOM 613 C ARG A 82 -14.262 -9.286 -12.374 1.00 0.00 C
615
+ ATOM 614 CB ARG A 82 -15.629 -8.012 -14.041 1.00 0.00 C
616
+ ATOM 615 O ARG A 82 -14.022 -10.392 -12.865 1.00 0.00 O
617
+ ATOM 616 CG ARG A 82 -16.128 -6.610 -14.349 1.00 0.00 C
618
+ ATOM 617 CD ARG A 82 -17.548 -6.627 -14.901 1.00 0.00 C
619
+ ATOM 618 NE ARG A 82 -18.022 -5.280 -15.208 1.00 0.00 N
620
+ ATOM 619 NH1 ARG A 82 -20.141 -5.947 -15.839 1.00 0.00 N
621
+ ATOM 620 NH2 ARG A 82 -19.569 -3.729 -15.896 1.00 0.00 N
622
+ ATOM 621 CZ ARG A 82 -19.243 -4.988 -15.647 1.00 0.00 C
623
+ ATOM 622 N GLU A 83 -13.255 -9.446 -11.380 1.00 0.00 N
624
+ ATOM 623 CA GLU A 83 -13.323 -10.301 -10.198 1.00 0.00 C
625
+ ATOM 624 C GLU A 83 -12.513 -11.579 -10.395 1.00 0.00 C
626
+ ATOM 625 CB GLU A 83 -14.776 -10.644 -9.864 1.00 0.00 C
627
+ ATOM 626 O GLU A 83 -13.016 -12.560 -10.946 1.00 0.00 O
628
+ ATOM 627 CG GLU A 83 -15.582 -9.465 -9.340 1.00 0.00 C
629
+ ATOM 628 CD GLU A 83 -16.962 -9.857 -8.835 1.00 0.00 C
630
+ ATOM 629 OE1 GLU A 83 -17.315 -11.056 -8.906 1.00 0.00 O
631
+ ATOM 630 OE2 GLU A 83 -17.695 -8.958 -8.366 1.00 0.00 O
632
+ ATOM 631 N SER A 84 -11.420 -11.609 -11.064 1.00 0.00 N
633
+ ATOM 632 CA SER A 84 -10.639 -12.831 -11.226 1.00 0.00 C
634
+ ATOM 633 C SER A 84 -10.156 -13.361 -9.879 1.00 0.00 C
635
+ ATOM 634 CB SER A 84 -9.442 -12.585 -12.145 1.00 0.00 C
636
+ ATOM 635 O SER A 84 -9.648 -12.599 -9.054 1.00 0.00 O
637
+ ATOM 636 OG SER A 84 -8.706 -11.450 -11.721 1.00 0.00 O
638
+ ATOM 637 N ILE A 85 -11.154 -13.868 -9.063 1.00 0.00 N
639
+ ATOM 638 CA ILE A 85 -10.939 -14.690 -7.877 1.00 0.00 C
640
+ ATOM 639 C ILE A 85 -9.965 -15.820 -8.202 1.00 0.00 C
641
+ ATOM 640 CB ILE A 85 -12.269 -15.266 -7.340 1.00 0.00 C
642
+ ATOM 641 O ILE A 85 -10.042 -16.425 -9.274 1.00 0.00 O
643
+ ATOM 642 CG1 ILE A 85 -13.244 -14.133 -7.004 1.00 0.00 C
644
+ ATOM 643 CG2 ILE A 85 -12.018 -16.154 -6.117 1.00 0.00 C
645
+ ATOM 644 CD1 ILE A 85 -14.638 -14.611 -6.617 1.00 0.00 C
646
+ ATOM 645 N VAL A 86 -8.815 -15.761 -7.477 1.00 0.00 N
647
+ ATOM 646 CA VAL A 86 -7.910 -16.905 -7.448 1.00 0.00 C
648
+ ATOM 647 C VAL A 86 -8.434 -17.953 -6.470 1.00 0.00 C
649
+ ATOM 648 CB VAL A 86 -6.475 -16.484 -7.060 1.00 0.00 C
650
+ ATOM 649 O VAL A 86 -8.792 -17.630 -5.334 1.00 0.00 O
651
+ ATOM 650 CG1 VAL A 86 -5.544 -17.695 -7.039 1.00 0.00 C
652
+ ATOM 651 CG2 VAL A 86 -5.952 -15.420 -8.023 1.00 0.00 C
653
+ ATOM 652 N CYS A 87 -9.025 -19.037 -7.007 1.00 0.00 N
654
+ ATOM 653 CA CYS A 87 -9.229 -20.175 -6.117 1.00 0.00 C
655
+ ATOM 654 C CYS A 87 -7.934 -20.953 -5.921 1.00 0.00 C
656
+ ATOM 655 CB CYS A 87 -10.312 -21.100 -6.671 1.00 0.00 C
657
+ ATOM 656 O CYS A 87 -7.095 -21.009 -6.822 1.00 0.00 O
658
+ ATOM 657 SG CYS A 87 -11.939 -20.326 -6.792 1.00 0.00 S
659
+ ATOM 658 N TYR A 88 -7.717 -21.228 -4.714 1.00 0.00 N
660
+ ATOM 659 CA TYR A 88 -6.497 -21.993 -4.480 1.00 0.00 C
661
+ ATOM 660 C TYR A 88 -6.713 -23.049 -3.403 1.00 0.00 C
662
+ ATOM 661 CB TYR A 88 -5.348 -21.062 -4.077 1.00 0.00 C
663
+ ATOM 662 O TYR A 88 -7.689 -22.987 -2.651 1.00 0.00 O
664
+ ATOM 663 CG TYR A 88 -5.488 -20.494 -2.686 1.00 0.00 C
665
+ ATOM 664 CD1 TYR A 88 -6.295 -19.385 -2.444 1.00 0.00 C
666
+ ATOM 665 CD2 TYR A 88 -4.812 -21.062 -1.612 1.00 0.00 C
667
+ ATOM 666 CE1 TYR A 88 -6.425 -18.856 -1.164 1.00 0.00 C
668
+ ATOM 667 CE2 TYR A 88 -4.934 -20.541 -0.328 1.00 0.00 C
669
+ ATOM 668 OH TYR A 88 -5.867 -18.921 1.154 1.00 0.00 O
670
+ ATOM 669 CZ TYR A 88 -5.742 -19.440 -0.115 1.00 0.00 C
671
+ ATOM 670 N PHE A 89 -5.956 -24.006 -3.405 1.00 0.00 N
672
+ ATOM 671 CA PHE A 89 -5.771 -24.938 -2.299 1.00 0.00 C
673
+ ATOM 672 C PHE A 89 -4.301 -25.302 -2.137 1.00 0.00 C
674
+ ATOM 673 CB PHE A 89 -6.606 -26.205 -2.517 1.00 0.00 C
675
+ ATOM 674 O PHE A 89 -3.502 -25.106 -3.055 1.00 0.00 O
676
+ ATOM 675 CG PHE A 89 -6.192 -27.003 -3.724 1.00 0.00 C
677
+ ATOM 676 CD1 PHE A 89 -6.708 -26.709 -4.980 1.00 0.00 C
678
+ ATOM 677 CD2 PHE A 89 -5.285 -28.049 -3.603 1.00 0.00 C
679
+ ATOM 678 CE1 PHE A 89 -6.328 -27.446 -6.099 1.00 0.00 C
680
+ ATOM 679 CE2 PHE A 89 -4.901 -28.789 -4.716 1.00 0.00 C
681
+ ATOM 680 CZ PHE A 89 -5.424 -28.487 -5.963 1.00 0.00 C
682
+ ATOM 681 N MET A 90 -4.025 -25.738 -0.982 1.00 0.00 N
683
+ ATOM 682 CA MET A 90 -2.651 -26.097 -0.646 1.00 0.00 C
684
+ ATOM 683 C MET A 90 -2.525 -27.595 -0.392 1.00 0.00 C
685
+ ATOM 684 CB MET A 90 -2.176 -25.317 0.581 1.00 0.00 C
686
+ ATOM 685 O MET A 90 -3.430 -28.210 0.176 1.00 0.00 O
687
+ ATOM 686 CG MET A 90 -2.106 -23.814 0.364 1.00 0.00 C
688
+ ATOM 687 SD MET A 90 -1.397 -22.928 1.806 1.00 0.00 S
689
+ ATOM 688 CE MET A 90 -2.798 -23.013 2.955 1.00 0.00 C
690
+ ATOM 689 N VAL A 91 -1.444 -28.108 -0.854 1.00 0.00 N
691
+ ATOM 690 CA VAL A 91 -1.103 -29.507 -0.622 1.00 0.00 C
692
+ ATOM 691 C VAL A 91 0.143 -29.596 0.258 1.00 0.00 C
693
+ ATOM 692 CB VAL A 91 -0.871 -30.263 -1.951 1.00 0.00 C
694
+ ATOM 693 O VAL A 91 1.208 -29.100 -0.111 1.00 0.00 O
695
+ ATOM 694 CG1 VAL A 91 -0.704 -31.759 -1.698 1.00 0.00 C
696
+ ATOM 695 CG2 VAL A 91 -2.024 -30.005 -2.918 1.00 0.00 C
697
+ ATOM 696 N PHE A 92 -0.063 -30.101 1.411 1.00 0.00 N
698
+ ATOM 697 CA PHE A 92 1.063 -30.309 2.314 1.00 0.00 C
699
+ ATOM 698 C PHE A 92 1.727 -31.655 2.050 1.00 0.00 C
700
+ ATOM 699 CB PHE A 92 0.606 -30.226 3.774 1.00 0.00 C
701
+ ATOM 700 O PHE A 92 1.055 -32.687 2.011 1.00 0.00 O
702
+ ATOM 701 CG PHE A 92 0.081 -28.873 4.169 1.00 0.00 C
703
+ ATOM 702 CD1 PHE A 92 0.914 -27.939 4.775 1.00 0.00 C
704
+ ATOM 703 CD2 PHE A 92 -1.245 -28.533 3.936 1.00 0.00 C
705
+ ATOM 704 CE1 PHE A 92 0.431 -26.685 5.143 1.00 0.00 C
706
+ ATOM 705 CE2 PHE A 92 -1.735 -27.283 4.300 1.00 0.00 C
707
+ ATOM 706 CZ PHE A 92 -0.895 -26.360 4.904 1.00 0.00 C
708
+ ATOM 707 N LEU A 93 3.009 -31.543 1.852 1.00 0.00 N
709
+ ATOM 708 CA LEU A 93 3.789 -32.724 1.496 1.00 0.00 C
710
+ ATOM 709 C LEU A 93 5.041 -32.829 2.362 1.00 0.00 C
711
+ ATOM 710 CB LEU A 93 4.180 -32.684 0.017 1.00 0.00 C
712
+ ATOM 711 O LEU A 93 5.492 -31.833 2.932 1.00 0.00 O
713
+ ATOM 712 CG LEU A 93 3.029 -32.737 -0.989 1.00 0.00 C
714
+ ATOM 713 CD1 LEU A 93 3.481 -32.189 -2.339 1.00 0.00 C
715
+ ATOM 714 CD2 LEU A 93 2.508 -34.163 -1.131 1.00 0.00 C
716
+ ATOM 715 N GLN A 94 5.598 -34.046 2.381 1.00 0.00 N
717
+ ATOM 716 CA GLN A 94 6.652 -34.347 3.343 1.00 0.00 C
718
+ ATOM 717 C GLN A 94 8.018 -33.916 2.817 1.00 0.00 C
719
+ ATOM 718 CB GLN A 94 6.666 -35.840 3.676 1.00 0.00 C
720
+ ATOM 719 O GLN A 94 8.919 -33.600 3.598 1.00 0.00 O
721
+ ATOM 720 CG GLN A 94 5.492 -36.289 4.537 1.00 0.00 C
722
+ ATOM 721 CD GLN A 94 5.552 -37.764 4.887 1.00 0.00 C
723
+ ATOM 722 NE2 GLN A 94 4.765 -38.170 5.878 1.00 0.00 N
724
+ ATOM 723 OE1 GLN A 94 6.299 -38.532 4.273 1.00 0.00 O
725
+ ATOM 724 N THR A 95 8.188 -33.912 1.554 1.00 0.00 N
726
+ ATOM 725 CA THR A 95 9.504 -33.590 1.013 1.00 0.00 C
727
+ ATOM 726 C THR A 95 9.394 -32.534 -0.084 1.00 0.00 C
728
+ ATOM 727 CB THR A 95 10.201 -34.843 0.454 1.00 0.00 C
729
+ ATOM 728 O THR A 95 8.357 -32.421 -0.742 1.00 0.00 O
730
+ ATOM 729 CG2 THR A 95 10.232 -35.963 1.490 1.00 0.00 C
731
+ ATOM 730 OG1 THR A 95 9.493 -35.300 -0.705 1.00 0.00 O
732
+ ATOM 731 N HIS A 96 10.459 -31.636 -0.244 1.00 0.00 N
733
+ ATOM 732 CA HIS A 96 10.553 -30.646 -1.310 1.00 0.00 C
734
+ ATOM 733 C HIS A 96 10.406 -31.299 -2.681 1.00 0.00 C
735
+ ATOM 734 CB HIS A 96 11.882 -29.893 -1.228 1.00 0.00 C
736
+ ATOM 735 O HIS A 96 9.688 -30.786 -3.544 1.00 0.00 O
737
+ ATOM 736 CG HIS A 96 12.066 -28.880 -2.312 1.00 0.00 C
738
+ ATOM 737 CD2 HIS A 96 11.506 -27.660 -2.492 1.00 0.00 C
739
+ ATOM 738 ND1 HIS A 96 12.915 -29.077 -3.378 1.00 0.00 N
740
+ ATOM 739 CE1 HIS A 96 12.869 -28.020 -4.172 1.00 0.00 C
741
+ ATOM 740 NE2 HIS A 96 12.022 -27.145 -3.656 1.00 0.00 N
742
+ ATOM 741 N ILE A 97 11.030 -32.394 -2.843 1.00 0.00 N
743
+ ATOM 742 CA ILE A 97 11.065 -33.038 -4.151 1.00 0.00 C
744
+ ATOM 743 C ILE A 97 9.662 -33.499 -4.537 1.00 0.00 C
745
+ ATOM 744 CB ILE A 97 12.046 -34.232 -4.167 1.00 0.00 C
746
+ ATOM 745 O ILE A 97 9.242 -33.338 -5.686 1.00 0.00 O
747
+ ATOM 746 CG1 ILE A 97 13.491 -33.738 -4.038 1.00 0.00 C
748
+ ATOM 747 CG2 ILE A 97 11.863 -35.064 -5.440 1.00 0.00 C
749
+ ATOM 748 CD1 ILE A 97 14.508 -34.850 -3.816 1.00 0.00 C
750
+ ATOM 749 N PHE A 98 8.958 -34.024 -3.540 1.00 0.00 N
751
+ ATOM 750 CA PHE A 98 7.595 -34.447 -3.843 1.00 0.00 C
752
+ ATOM 751 C PHE A 98 6.739 -33.256 -4.257 1.00 0.00 C
753
+ ATOM 752 CB PHE A 98 6.969 -35.150 -2.636 1.00 0.00 C
754
+ ATOM 753 O PHE A 98 5.929 -33.358 -5.180 1.00 0.00 O
755
+ ATOM 754 CG PHE A 98 5.895 -36.141 -3.000 1.00 0.00 C
756
+ ATOM 755 CD1 PHE A 98 5.786 -36.620 -4.299 1.00 0.00 C
757
+ ATOM 756 CD2 PHE A 98 4.996 -36.592 -2.042 1.00 0.00 C
758
+ ATOM 757 CE1 PHE A 98 4.794 -37.537 -4.640 1.00 0.00 C
759
+ ATOM 758 CE2 PHE A 98 4.004 -37.508 -2.375 1.00 0.00 C
760
+ ATOM 759 CZ PHE A 98 3.903 -37.979 -3.674 1.00 0.00 C
761
+ ATOM 760 N ALA A 99 6.970 -32.118 -3.569 1.00 0.00 N
762
+ ATOM 761 CA ALA A 99 6.219 -30.912 -3.910 1.00 0.00 C
763
+ ATOM 762 C ALA A 99 6.538 -30.453 -5.331 1.00 0.00 C
764
+ ATOM 763 CB ALA A 99 6.523 -29.796 -2.914 1.00 0.00 C
765
+ ATOM 764 O ALA A 99 5.640 -30.041 -6.071 1.00 0.00 O
766
+ ATOM 765 N GLU A 100 7.818 -30.564 -5.765 1.00 0.00 N
767
+ ATOM 766 CA GLU A 100 8.226 -30.156 -7.107 1.00 0.00 C
768
+ ATOM 767 C GLU A 100 7.677 -31.111 -8.163 1.00 0.00 C
769
+ ATOM 768 CB GLU A 100 9.752 -30.082 -7.206 1.00 0.00 C
770
+ ATOM 769 O GLU A 100 7.255 -30.680 -9.238 1.00 0.00 O
771
+ ATOM 770 CG GLU A 100 10.356 -28.877 -6.500 1.00 0.00 C
772
+ ATOM 771 CD GLU A 100 10.007 -27.555 -7.166 1.00 0.00 C
773
+ ATOM 772 OE1 GLU A 100 9.646 -27.555 -8.364 1.00 0.00 O
774
+ ATOM 773 OE2 GLU A 100 10.095 -26.510 -6.483 1.00 0.00 O
775
+ ATOM 774 N VAL A 101 7.640 -32.363 -7.788 1.00 0.00 N
776
+ ATOM 775 CA VAL A 101 7.110 -33.359 -8.714 1.00 0.00 C
777
+ ATOM 776 C VAL A 101 5.610 -33.141 -8.904 1.00 0.00 C
778
+ ATOM 777 CB VAL A 101 7.380 -34.797 -8.217 1.00 0.00 C
779
+ ATOM 778 O VAL A 101 5.103 -33.217 -10.025 1.00 0.00 O
780
+ ATOM 779 CG1 VAL A 101 6.603 -35.813 -9.051 1.00 0.00 C
781
+ ATOM 780 CG2 VAL A 101 8.877 -35.102 -8.256 1.00 0.00 C
782
+ ATOM 781 N LEU A 102 4.957 -32.883 -7.825 1.00 0.00 N
783
+ ATOM 782 CA LEU A 102 3.526 -32.614 -7.912 1.00 0.00 C
784
+ ATOM 783 C LEU A 102 3.257 -31.380 -8.768 1.00 0.00 C
785
+ ATOM 784 CB LEU A 102 2.930 -32.420 -6.516 1.00 0.00 C
786
+ ATOM 785 O LEU A 102 2.343 -31.380 -9.595 1.00 0.00 O
787
+ ATOM 786 CG LEU A 102 1.439 -32.082 -6.455 1.00 0.00 C
788
+ ATOM 787 CD1 LEU A 102 0.616 -33.199 -7.087 1.00 0.00 C
789
+ ATOM 788 CD2 LEU A 102 1.004 -31.839 -5.014 1.00 0.00 C
790
+ ATOM 789 N LYS A 103 4.027 -30.315 -8.488 1.00 0.00 N
791
+ ATOM 790 CA LYS A 103 3.915 -29.089 -9.273 1.00 0.00 C
792
+ ATOM 791 C LYS A 103 4.016 -29.381 -10.767 1.00 0.00 C
793
+ ATOM 792 CB LYS A 103 4.993 -28.087 -8.860 1.00 0.00 C
794
+ ATOM 793 O LYS A 103 3.177 -28.933 -11.551 1.00 0.00 O
795
+ ATOM 794 CG LYS A 103 5.109 -26.885 -9.787 1.00 0.00 C
796
+ ATOM 795 CD LYS A 103 6.260 -25.974 -9.380 1.00 0.00 C
797
+ ATOM 796 CE LYS A 103 6.533 -24.912 -10.436 1.00 0.00 C
798
+ ATOM 797 NZ LYS A 103 7.668 -24.023 -10.047 1.00 0.00 N
799
+ ATOM 798 N ASP A 104 5.018 -30.160 -11.168 1.00 0.00 N
800
+ ATOM 799 CA ASP A 104 5.217 -30.496 -12.575 1.00 0.00 C
801
+ ATOM 800 C ASP A 104 4.086 -31.383 -13.091 1.00 0.00 C
802
+ ATOM 801 CB ASP A 104 6.565 -31.192 -12.775 1.00 0.00 C
803
+ ATOM 802 O ASP A 104 3.616 -31.205 -14.217 1.00 0.00 O
804
+ ATOM 803 CG ASP A 104 7.748 -30.257 -12.593 1.00 0.00 C
805
+ ATOM 804 OD1 ASP A 104 7.568 -29.023 -12.674 1.00 0.00 O
806
+ ATOM 805 OD2 ASP A 104 8.870 -30.760 -12.369 1.00 0.00 O
807
+ ATOM 806 N ALA A 105 3.663 -32.310 -12.254 1.00 0.00 N
808
+ ATOM 807 CA ALA A 105 2.595 -33.229 -12.639 1.00 0.00 C
809
+ ATOM 808 C ALA A 105 1.289 -32.479 -12.882 1.00 0.00 C
810
+ ATOM 809 CB ALA A 105 2.401 -34.298 -11.567 1.00 0.00 C
811
+ ATOM 810 O ALA A 105 0.587 -32.743 -13.861 1.00 0.00 O
812
+ ATOM 811 N ILE A 106 0.917 -31.553 -11.965 1.00 0.00 N
813
+ ATOM 812 CA ILE A 106 -0.315 -30.784 -12.104 1.00 0.00 C
814
+ ATOM 813 C ILE A 106 -0.240 -29.912 -13.354 1.00 0.00 C
815
+ ATOM 814 CB ILE A 106 -0.581 -29.912 -10.857 1.00 0.00 C
816
+ ATOM 815 O ILE A 106 -1.206 -29.822 -14.117 1.00 0.00 O
817
+ ATOM 816 CG1 ILE A 106 -0.993 -30.789 -9.669 1.00 0.00 C
818
+ ATOM 817 CG2 ILE A 106 -1.649 -28.855 -11.155 1.00 0.00 C
819
+ ATOM 818 CD1 ILE A 106 -1.153 -30.025 -8.362 1.00 0.00 C
820
+ ATOM 819 N LYS A 107 0.937 -29.274 -13.601 1.00 0.00 N
821
+ ATOM 820 CA LYS A 107 1.133 -28.443 -14.786 1.00 0.00 C
822
+ ATOM 821 C LYS A 107 0.956 -29.259 -16.064 1.00 0.00 C
823
+ ATOM 822 CB LYS A 107 2.518 -27.796 -14.765 1.00 0.00 C
824
+ ATOM 823 O LYS A 107 0.299 -28.813 -17.005 1.00 0.00 O
825
+ ATOM 824 CG LYS A 107 2.618 -26.578 -13.859 1.00 0.00 C
826
+ ATOM 825 CD LYS A 107 4.000 -25.941 -13.929 1.00 0.00 C
827
+ ATOM 826 CE LYS A 107 4.083 -24.687 -13.068 1.00 0.00 C
828
+ ATOM 827 NZ LYS A 107 5.448 -24.082 -13.101 1.00 0.00 N
829
+ ATOM 828 N ASP A 108 1.556 -30.426 -16.053 1.00 0.00 N
830
+ ATOM 829 CA ASP A 108 1.476 -31.294 -17.223 1.00 0.00 C
831
+ ATOM 830 C ASP A 108 0.045 -31.772 -17.456 1.00 0.00 C
832
+ ATOM 831 CB ASP A 108 2.413 -32.494 -17.067 1.00 0.00 C
833
+ ATOM 832 O ASP A 108 -0.404 -31.872 -18.600 1.00 0.00 O
834
+ ATOM 833 CG ASP A 108 3.879 -32.126 -17.213 1.00 0.00 C
835
+ ATOM 834 OD1 ASP A 108 4.183 -31.001 -17.667 1.00 0.00 O
836
+ ATOM 835 OD2 ASP A 108 4.738 -32.968 -16.873 1.00 0.00 O
837
+ ATOM 836 N LEU A 109 -0.665 -32.050 -16.389 1.00 0.00 N
838
+ ATOM 837 CA LEU A 109 -2.032 -32.550 -16.471 1.00 0.00 C
839
+ ATOM 838 C LEU A 109 -2.962 -31.498 -17.065 1.00 0.00 C
840
+ ATOM 839 CB LEU A 109 -2.533 -32.968 -15.086 1.00 0.00 C
841
+ ATOM 840 O LEU A 109 -3.787 -31.809 -17.927 1.00 0.00 O
842
+ ATOM 841 CG LEU A 109 -3.913 -33.625 -15.033 1.00 0.00 C
843
+ ATOM 842 CD1 LEU A 109 -3.846 -35.042 -15.595 1.00 0.00 C
844
+ ATOM 843 CD2 LEU A 109 -4.447 -33.635 -13.605 1.00 0.00 C
845
+ ATOM 844 N VAL A 110 -2.869 -30.266 -16.601 1.00 0.00 N
846
+ ATOM 845 CA VAL A 110 -3.787 -29.199 -16.989 1.00 0.00 C
847
+ ATOM 846 C VAL A 110 -3.453 -28.717 -18.399 1.00 0.00 C
848
+ ATOM 847 CB VAL A 110 -3.734 -28.017 -15.996 1.00 0.00 C
849
+ ATOM 848 O VAL A 110 -4.337 -28.268 -19.133 1.00 0.00 O
850
+ ATOM 849 CG1 VAL A 110 -4.697 -26.910 -16.422 1.00 0.00 C
851
+ ATOM 850 CG2 VAL A 110 -4.056 -28.494 -14.581 1.00 0.00 C
852
+ ATOM 851 N MET A 111 -2.225 -28.783 -18.869 1.00 0.00 N
853
+ ATOM 852 CA MET A 111 -1.808 -28.349 -20.199 1.00 0.00 C
854
+ ATOM 853 C MET A 111 -2.169 -29.394 -21.250 1.00 0.00 C
855
+ ATOM 854 CB MET A 111 -0.304 -28.074 -20.230 1.00 0.00 C
856
+ ATOM 855 O MET A 111 -2.190 -29.097 -22.446 1.00 0.00 O
857
+ ATOM 856 CG MET A 111 0.118 -26.880 -19.389 1.00 0.00 C
858
+ ATOM 857 SD MET A 111 -0.447 -25.285 -20.099 1.00 0.00 S
859
+ ATOM 858 CE MET A 111 0.624 -25.190 -21.562 1.00 0.00 C
860
+ ATOM 859 N THR A 112 -2.415 -30.641 -20.964 1.00 0.00 N
861
+ ATOM 860 CA THR A 112 -2.742 -31.656 -21.957 1.00 0.00 C
862
+ ATOM 861 C THR A 112 -4.209 -31.561 -22.366 1.00 0.00 C
863
+ ATOM 862 CB THR A 112 -2.444 -33.072 -21.429 1.00 0.00 C
864
+ ATOM 863 O THR A 112 -4.615 -32.133 -23.380 1.00 0.00 O
865
+ ATOM 864 CG2 THR A 112 -0.944 -33.345 -21.405 1.00 0.00 C
866
+ ATOM 865 OG1 THR A 112 -2.964 -33.198 -20.100 1.00 0.00 O
867
+ ATOM 866 N LYS A 113 -4.992 -30.633 -21.775 1.00 0.00 N
868
+ ATOM 867 CA LYS A 113 -6.411 -30.545 -22.110 1.00 0.00 C
869
+ ATOM 868 C LYS A 113 -6.690 -29.342 -23.006 1.00 0.00 C
870
+ ATOM 869 CB LYS A 113 -7.258 -30.461 -20.839 1.00 0.00 C
871
+ ATOM 870 O LYS A 113 -5.923 -28.378 -23.017 1.00 0.00 O
872
+ ATOM 871 CG LYS A 113 -7.256 -31.735 -20.008 1.00 0.00 C
873
+ ATOM 872 CD LYS A 113 -8.404 -31.753 -19.007 1.00 0.00 C
874
+ ATOM 873 CE LYS A 113 -8.354 -32.988 -18.119 1.00 0.00 C
875
+ ATOM 874 NZ LYS A 113 -9.476 -33.005 -17.132 1.00 0.00 N
876
+ ATOM 875 N PRO A 114 -7.398 -29.532 -24.266 1.00 0.00 N
877
+ ATOM 876 CA PRO A 114 -7.596 -28.665 -25.428 1.00 0.00 C
878
+ ATOM 877 C PRO A 114 -8.183 -27.304 -25.055 1.00 0.00 C
879
+ ATOM 878 CB PRO A 114 -8.572 -29.459 -26.300 1.00 0.00 C
880
+ ATOM 879 O PRO A 114 -9.251 -27.236 -24.443 1.00 0.00 O
881
+ ATOM 880 CG PRO A 114 -8.963 -30.633 -25.462 1.00 0.00 C
882
+ ATOM 881 CD PRO A 114 -8.145 -30.614 -24.203 1.00 0.00 C
883
+ ATOM 882 N ALA A 115 -7.297 -26.392 -24.159 1.00 0.00 N
884
+ ATOM 883 CA ALA A 115 -7.152 -24.976 -23.829 1.00 0.00 C
885
+ ATOM 884 C ALA A 115 -7.479 -24.719 -22.361 1.00 0.00 C
886
+ ATOM 885 CB ALA A 115 -8.048 -24.126 -24.727 1.00 0.00 C
887
+ ATOM 886 O ALA A 115 -8.486 -25.213 -21.847 1.00 0.00 O
888
+ ATOM 887 N PRO A 116 -6.496 -24.522 -21.454 1.00 0.00 N
889
+ ATOM 888 CA PRO A 116 -6.803 -24.189 -20.061 1.00 0.00 C
890
+ ATOM 889 C PRO A 116 -7.773 -23.017 -19.934 1.00 0.00 C
891
+ ATOM 890 CB PRO A 116 -5.435 -23.833 -19.474 1.00 0.00 C
892
+ ATOM 891 O PRO A 116 -7.599 -21.993 -20.599 1.00 0.00 O
893
+ ATOM 892 CG PRO A 116 -4.518 -23.768 -20.653 1.00 0.00 C
894
+ ATOM 893 CD PRO A 116 -5.253 -24.282 -21.858 1.00 0.00 C
895
+ ATOM 894 N THR A 117 -9.109 -23.227 -20.034 1.00 0.00 N
896
+ ATOM 895 CA THR A 117 -9.915 -22.105 -19.567 1.00 0.00 C
897
+ ATOM 896 C THR A 117 -9.291 -21.468 -18.328 1.00 0.00 C
898
+ ATOM 897 CB THR A 117 -11.356 -22.545 -19.250 1.00 0.00 C
899
+ ATOM 898 O THR A 117 -9.595 -20.322 -17.992 1.00 0.00 O
900
+ ATOM 899 CG2 THR A 117 -12.167 -22.735 -20.528 1.00 0.00 C
901
+ ATOM 900 OG1 THR A 117 -11.324 -23.784 -18.530 1.00 0.00 O
902
+ ATOM 901 N CYS A 118 -8.170 -22.001 -17.853 1.00 0.00 N
903
+ ATOM 902 CA CYS A 118 -7.677 -21.483 -16.582 1.00 0.00 C
904
+ ATOM 903 C CYS A 118 -6.156 -21.554 -16.516 1.00 0.00 C
905
+ ATOM 904 CB CYS A 118 -8.284 -22.260 -15.414 1.00 0.00 C
906
+ ATOM 905 O CYS A 118 -5.540 -22.387 -17.184 1.00 0.00 O
907
+ ATOM 906 SG CYS A 118 -7.919 -24.029 -15.449 1.00 0.00 S
908
+ ATOM 907 N ASN A 119 -5.553 -20.419 -16.108 1.00 0.00 N
909
+ ATOM 908 CA ASN A 119 -4.130 -20.370 -15.787 1.00 0.00 C
910
+ ATOM 909 C ASN A 119 -3.848 -20.935 -14.398 1.00 0.00 C
911
+ ATOM 910 CB ASN A 119 -3.605 -18.937 -15.894 1.00 0.00 C
912
+ ATOM 911 O ASN A 119 -4.423 -20.477 -13.409 1.00 0.00 O
913
+ ATOM 912 CG ASN A 119 -3.422 -18.487 -17.331 1.00 0.00 C
914
+ ATOM 913 ND2 ASN A 119 -3.506 -17.182 -17.558 1.00 0.00 N
915
+ ATOM 914 OD1 ASN A 119 -3.210 -19.307 -18.229 1.00 0.00 O
916
+ ATOM 915 N ILE A 120 -3.348 -22.141 -14.324 1.00 0.00 N
917
+ ATOM 916 CA ILE A 120 -2.988 -22.754 -13.051 1.00 0.00 C
918
+ ATOM 917 C ILE A 120 -1.530 -22.441 -12.720 1.00 0.00 C
919
+ ATOM 918 CB ILE A 120 -3.216 -24.282 -13.074 1.00 0.00 C
920
+ ATOM 919 O ILE A 120 -0.657 -22.540 -13.584 1.00 0.00 O
921
+ ATOM 920 CG1 ILE A 120 -4.702 -24.597 -13.285 1.00 0.00 C
922
+ ATOM 921 CG2 ILE A 120 -2.697 -24.925 -11.785 1.00 0.00 C
923
+ ATOM 922 CD1 ILE A 120 -4.997 -26.076 -13.498 1.00 0.00 C
924
+ ATOM 923 N ARG A 121 -1.329 -21.943 -11.655 1.00 0.00 N
925
+ ATOM 924 CA ARG A 121 0.008 -21.739 -11.108 1.00 0.00 C
926
+ ATOM 925 C ARG A 121 0.223 -22.587 -9.858 1.00 0.00 C
927
+ ATOM 926 CB ARG A 121 0.238 -20.261 -10.784 1.00 0.00 C
928
+ ATOM 927 O ARG A 121 -0.648 -22.651 -8.988 1.00 0.00 O
929
+ ATOM 928 CG ARG A 121 1.661 -19.937 -10.358 1.00 0.00 C
930
+ ATOM 929 CD ARG A 121 1.861 -18.441 -10.155 1.00 0.00 C
931
+ ATOM 930 NE ARG A 121 3.196 -18.142 -9.644 1.00 0.00 N
932
+ ATOM 931 NH1 ARG A 121 2.971 -15.848 -9.814 1.00 0.00 N
933
+ ATOM 932 NH2 ARG A 121 4.920 -16.758 -9.022 1.00 0.00 N
934
+ ATOM 933 CZ ARG A 121 3.692 -16.917 -9.495 1.00 0.00 C
935
+ ATOM 934 N VAL A 122 1.294 -23.232 -9.838 1.00 0.00 N
936
+ ATOM 935 CA VAL A 122 1.651 -24.030 -8.669 1.00 0.00 C
937
+ ATOM 936 C VAL A 122 2.949 -23.505 -8.060 1.00 0.00 C
938
+ ATOM 937 CB VAL A 122 1.796 -25.526 -9.025 1.00 0.00 C
939
+ ATOM 938 O VAL A 122 3.937 -23.304 -8.770 1.00 0.00 O
940
+ ATOM 939 CG1 VAL A 122 2.037 -26.360 -7.769 1.00 0.00 C
941
+ ATOM 940 CG2 VAL A 122 0.554 -26.019 -9.767 1.00 0.00 C
942
+ ATOM 941 N THR A 123 2.889 -23.124 -6.840 1.00 0.00 N
943
+ ATOM 942 CA THR A 123 4.075 -22.668 -6.123 1.00 0.00 C
944
+ ATOM 943 C THR A 123 4.480 -23.676 -5.051 1.00 0.00 C
945
+ ATOM 944 CB THR A 123 3.839 -21.291 -5.472 1.00 0.00 C
946
+ ATOM 945 O THR A 123 3.633 -24.386 -4.507 1.00 0.00 O
947
+ ATOM 946 CG2 THR A 123 3.501 -20.238 -6.523 1.00 0.00 C
948
+ ATOM 947 OG1 THR A 123 2.755 -21.388 -4.543 1.00 0.00 O
949
+ ATOM 948 N VAL A 124 5.795 -23.868 -4.873 1.00 0.00 N
950
+ ATOM 949 CA VAL A 124 6.303 -24.771 -3.846 1.00 0.00 C
951
+ ATOM 950 C VAL A 124 7.109 -23.981 -2.817 1.00 0.00 C
952
+ ATOM 951 CB VAL A 124 7.172 -25.893 -4.455 1.00 0.00 C
953
+ ATOM 952 O VAL A 124 7.953 -23.159 -3.179 1.00 0.00 O
954
+ ATOM 953 CG1 VAL A 124 7.811 -26.739 -3.356 1.00 0.00 C
955
+ ATOM 954 CG2 VAL A 124 6.334 -26.768 -5.388 1.00 0.00 C
956
+ ATOM 955 N CYS A 125 6.793 -24.132 -1.642 1.00 0.00 N
957
+ ATOM 956 CA CYS A 125 7.519 -23.437 -0.584 1.00 0.00 C
958
+ ATOM 957 C CYS A 125 7.669 -24.322 0.648 1.00 0.00 C
959
+ ATOM 958 CB CYS A 125 6.806 -22.139 -0.208 1.00 0.00 C
960
+ ATOM 959 O CYS A 125 6.944 -25.307 0.801 1.00 0.00 O
961
+ ATOM 960 SG CYS A 125 5.130 -22.384 0.420 1.00 0.00 S
962
+ ATOM 961 N SER A 126 8.748 -24.083 1.484 1.00 0.00 N
963
+ ATOM 962 CA SER A 126 8.900 -24.707 2.794 1.00 0.00 C
964
+ ATOM 963 C SER A 126 7.947 -24.093 3.814 1.00 0.00 C
965
+ ATOM 964 CB SER A 126 10.342 -24.576 3.287 1.00 0.00 C
966
+ ATOM 965 O SER A 126 7.719 -22.882 3.807 1.00 0.00 O
967
+ ATOM 966 OG SER A 126 10.435 -23.604 4.313 1.00 0.00 O
968
+ ATOM 967 N PHE A 127 7.147 -24.948 4.454 1.00 0.00 N
969
+ ATOM 968 CA PHE A 127 6.334 -24.381 5.524 1.00 0.00 C
970
+ ATOM 969 C PHE A 127 7.207 -23.657 6.542 1.00 0.00 C
971
+ ATOM 970 CB PHE A 127 5.516 -25.476 6.218 1.00 0.00 C
972
+ ATOM 971 O PHE A 127 6.799 -22.639 7.105 1.00 0.00 O
973
+ ATOM 972 CG PHE A 127 4.393 -24.948 7.069 1.00 0.00 C
974
+ ATOM 973 CD1 PHE A 127 3.244 -24.431 6.484 1.00 0.00 C
975
+ ATOM 974 CD2 PHE A 127 4.488 -24.967 8.455 1.00 0.00 C
976
+ ATOM 975 CE1 PHE A 127 2.202 -23.941 7.269 1.00 0.00 C
977
+ ATOM 976 CE2 PHE A 127 3.451 -24.480 9.246 1.00 0.00 C
978
+ ATOM 977 CZ PHE A 127 2.310 -23.966 8.651 1.00 0.00 C
979
+ ATOM 978 N ASP A 128 8.376 -24.252 6.919 1.00 0.00 N
980
+ ATOM 979 CA ASP A 128 9.216 -23.687 7.970 1.00 0.00 C
981
+ ATOM 980 C ASP A 128 9.747 -22.312 7.570 1.00 0.00 C
982
+ ATOM 981 CB ASP A 128 10.381 -24.628 8.290 1.00 0.00 C
983
+ ATOM 982 O ASP A 128 10.103 -21.505 8.430 1.00 0.00 O
984
+ ATOM 983 CG ASP A 128 9.937 -25.908 8.976 1.00 0.00 C
985
+ ATOM 984 OD1 ASP A 128 8.856 -25.921 9.604 1.00 0.00 O
986
+ ATOM 985 OD2 ASP A 128 10.677 -26.912 8.891 1.00 0.00 O
987
+ ATOM 986 N ASP A 129 9.773 -21.917 6.313 1.00 0.00 N
988
+ ATOM 987 CA ASP A 129 10.258 -20.614 5.872 1.00 0.00 C
989
+ ATOM 988 C ASP A 129 9.175 -19.547 6.014 1.00 0.00 C
990
+ ATOM 989 CB ASP A 129 10.741 -20.683 4.422 1.00 0.00 C
991
+ ATOM 990 O ASP A 129 9.442 -18.355 5.846 1.00 0.00 O
992
+ ATOM 991 CG ASP A 129 12.066 -21.411 4.272 1.00 0.00 C
993
+ ATOM 992 OD1 ASP A 129 12.794 -21.564 5.275 1.00 0.00 O
994
+ ATOM 993 OD2 ASP A 129 12.385 -21.830 3.138 1.00 0.00 O
995
+ ATOM 994 N GLY A 130 8.060 -19.890 6.875 1.00 0.00 N
996
+ ATOM 995 CA GLY A 130 7.039 -18.880 7.106 1.00 0.00 C
997
+ ATOM 996 C GLY A 130 6.310 -18.466 5.842 1.00 0.00 C
998
+ ATOM 997 O GLY A 130 6.898 -17.841 4.957 1.00 0.00 O
999
+ ATOM 998 N VAL A 131 5.675 -19.412 5.080 1.00 0.00 N
1000
+ ATOM 999 CA VAL A 131 4.730 -18.946 4.070 1.00 0.00 C
1001
+ ATOM 1000 C VAL A 131 3.970 -17.730 4.596 1.00 0.00 C
1002
+ ATOM 1001 CB VAL A 131 3.738 -20.058 3.664 1.00 0.00 C
1003
+ ATOM 1002 O VAL A 131 3.331 -17.796 5.649 1.00 0.00 O
1004
+ ATOM 1003 CG1 VAL A 131 2.839 -19.590 2.522 1.00 0.00 C
1005
+ ATOM 1004 CG2 VAL A 131 4.492 -21.327 3.270 1.00 0.00 C
1006
+ ATOM 1005 N ASP A 132 4.545 -16.516 4.629 1.00 0.00 N
1007
+ ATOM 1006 CA ASP A 132 3.585 -15.417 4.601 1.00 0.00 C
1008
+ ATOM 1007 C ASP A 132 2.424 -15.724 3.657 1.00 0.00 C
1009
+ ATOM 1008 CB ASP A 132 4.271 -14.115 4.183 1.00 0.00 C
1010
+ ATOM 1009 O ASP A 132 2.621 -15.863 2.447 1.00 0.00 O
1011
+ ATOM 1010 CG ASP A 132 4.973 -13.418 5.337 1.00 0.00 C
1012
+ ATOM 1011 OD1 ASP A 132 4.572 -13.618 6.504 1.00 0.00 O
1013
+ ATOM 1012 OD2 ASP A 132 5.933 -12.662 5.076 1.00 0.00 O
1014
+ ATOM 1013 N LEU A 133 1.545 -16.653 3.908 1.00 0.00 N
1015
+ ATOM 1014 CA LEU A 133 0.204 -16.540 3.344 1.00 0.00 C
1016
+ ATOM 1015 C LEU A 133 -0.286 -15.096 3.391 1.00 0.00 C
1017
+ ATOM 1016 CB LEU A 133 -0.773 -17.447 4.097 1.00 0.00 C
1018
+ ATOM 1017 O LEU A 133 -0.080 -14.399 4.387 1.00 0.00 O
1019
+ ATOM 1018 CG LEU A 133 -0.582 -18.952 3.909 1.00 0.00 C
1020
+ ATOM 1019 CD1 LEU A 133 -1.292 -19.720 5.019 1.00 0.00 C
1021
+ ATOM 1020 CD2 LEU A 133 -1.090 -19.390 2.540 1.00 0.00 C
1022
+ ATOM 1021 N PRO A 134 -0.263 -14.396 2.184 1.00 0.00 N
1023
+ ATOM 1022 CA PRO A 134 -0.902 -13.094 2.385 1.00 0.00 C
1024
+ ATOM 1023 C PRO A 134 -2.211 -13.193 3.165 1.00 0.00 C
1025
+ ATOM 1024 CB PRO A 134 -1.154 -12.600 0.959 1.00 0.00 C
1026
+ ATOM 1025 O PRO A 134 -2.899 -14.214 3.096 1.00 0.00 O
1027
+ ATOM 1026 CG PRO A 134 -0.814 -13.765 0.086 1.00 0.00 C
1028
+ ATOM 1027 CD PRO A 134 -0.239 -14.853 0.945 1.00 0.00 C
1029
+ ATOM 1028 OXT PRO A 134 -1.981 -12.073 3.566 1.00 0.00 O
1030
+ TER 1029 PRO A 134
1031
+ END
6npi/6npi_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6npi/6npi_rdkit_ligand.pdb ADDED
@@ -0,0 +1,38 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6npi_ligand
2
+ HETATM 1 C1 UNL 1 2.862 -1.372 0.321 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 -1.515 2.445 0.952 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -0.297 1.823 0.796 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -0.211 0.562 0.252 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -1.379 -0.081 -0.141 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 -2.575 0.565 0.027 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -2.691 1.830 0.570 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -1.282 -1.411 -0.714 1.00 0.00 C
10
+ HETATM 9 O1 UNL 1 -0.091 -2.061 -0.886 1.00 0.00 O
11
+ HETATM 10 O2 UNL 1 -2.343 -1.985 -1.067 1.00 0.00 O
12
+ HETATM 11 N1 UNL 1 1.027 -0.114 0.074 1.00 0.00 N
13
+ HETATM 12 C9 UNL 1 1.774 -0.022 -1.039 1.00 0.00 C
14
+ HETATM 13 C10 UNL 1 2.911 -0.784 -0.919 1.00 0.00 C
15
+ HETATM 14 C11 UNL 1 1.691 -0.938 0.902 1.00 0.00 C
16
+ HETATM 15 H1 UNL 1 3.595 -2.041 0.756 1.00 0.00 H
17
+ HETATM 16 H2 UNL 1 -1.521 3.449 1.391 1.00 0.00 H
18
+ HETATM 17 H3 UNL 1 0.644 2.303 1.096 1.00 0.00 H
19
+ HETATM 18 H4 UNL 1 -3.504 0.088 -0.270 1.00 0.00 H
20
+ HETATM 19 H5 UNL 1 -3.651 2.317 0.692 1.00 0.00 H
21
+ HETATM 20 H6 UNL 1 0.027 -3.032 -1.139 1.00 0.00 H
22
+ HETATM 21 H7 UNL 1 1.517 0.569 -1.907 1.00 0.00 H
23
+ HETATM 22 H8 UNL 1 3.685 -0.897 -1.651 1.00 0.00 H
24
+ HETATM 23 H9 UNL 1 1.327 -1.211 1.903 1.00 0.00 H
25
+ CONECT 1 13 14 14 15
26
+ CONECT 2 3 3 7 16
27
+ CONECT 3 4 17
28
+ CONECT 4 5 5 11
29
+ CONECT 5 6 8
30
+ CONECT 6 7 7 18
31
+ CONECT 7 19
32
+ CONECT 8 9 10 10
33
+ CONECT 9 20
34
+ CONECT 11 12 14
35
+ CONECT 12 13 13 21
36
+ CONECT 13 22
37
+ CONECT 14 23
38
+ END
6npm/6npm_ligand.mol2 ADDED
@@ -0,0 +1,67 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:21 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6npm_ligand
7
+ 25 26 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C12 -6.0570 -35.1770 -17.0490 C.ar 1 KVD 0.0268
14
+ 2 C13 -4.9650 -34.9190 -17.8600 C.ar 1 KVD -0.0458
15
+ 3 C14 -4.3160 -35.9630 -18.4790 C.ar 1 KVD -0.0603
16
+ 4 C15 -4.7520 -37.2550 -18.2710 C.ar 1 KVD -0.0614
17
+ 5 C16 -5.8250 -37.5120 -17.4480 C.ar 1 KVD -0.0603
18
+ 6 C17 -6.4930 -36.4660 -16.8300 C.ar 1 KVD -0.0458
19
+ 7 C02 -11.7670 -30.8350 -15.2730 C.2 1 KVD 0.0702
20
+ 8 C04 -10.3090 -31.0340 -14.9130 C.ar 1 KVD 0.0385
21
+ 9 C05 -9.7000 -30.2470 -13.9430 C.ar 1 KVD 0.0249
22
+ 10 C07 -7.6980 -31.3250 -14.2090 C.ar 1 KVD 0.0288
23
+ 11 C08 -8.2480 -32.1350 -15.1900 C.ar 1 KVD 0.0559
24
+ 12 C09 -9.5670 -31.9980 -15.5540 C.ar 1 KVD -0.0133
25
+ 13 C10 -7.3930 -33.1880 -15.8480 C.1 1 KVD -0.0519
26
+ 14 C11 -6.7840 -34.0310 -16.3890 C.1 1 KVD -0.0577
27
+ 15 N06 -8.4300 -30.4070 -13.6090 N.ar 1 KVD -0.2920
28
+ 16 O01 -12.4370 -29.9970 -14.6180 O.co2 1 KVD -0.5587
29
+ 17 O03 -12.2790 -31.5040 -16.2210 O.co2 1 KVD -0.5587
30
+ 18 H1 -4.6232 -33.9008 -18.0066 H 1 KVD 0.0632
31
+ 19 H2 -3.4676 -35.7711 -19.1259 H 1 KVD 0.0619
32
+ 20 H3 -4.2438 -38.0774 -18.7613 H 1 KVD 0.0620
33
+ 21 H4 -6.1481 -38.5335 -17.2829 H 1 KVD 0.0619
34
+ 22 H5 -7.3433 -36.6586 -16.1858 H 1 KVD 0.0632
35
+ 23 H6 -10.2824 -29.4798 -13.4457 H 1 KVD 0.0852
36
+ 24 H7 -6.6570 -31.4473 -13.9326 H 1 KVD 0.0855
37
+ 25 H8 -10.0063 -32.6277 -16.3192 H 1 KVD 0.0780
38
+ @<TRIPOS>BOND
39
+ 1 1 2 ar
40
+ 2 1 6 ar
41
+ 3 14 1 1
42
+ 4 2 3 ar
43
+ 5 3 4 ar
44
+ 6 5 4 ar
45
+ 7 6 5 ar
46
+ 8 8 7 1
47
+ 9 7 16 ar
48
+ 10 7 17 ar
49
+ 11 8 9 ar
50
+ 12 12 8 ar
51
+ 13 15 9 ar
52
+ 14 11 10 ar
53
+ 15 10 15 ar
54
+ 16 11 12 ar
55
+ 17 13 11 1
56
+ 18 13 14 3
57
+ 19 2 18 1
58
+ 20 3 19 1
59
+ 21 4 20 1
60
+ 22 5 21 1
61
+ 23 6 22 1
62
+ 24 9 23 1
63
+ 25 10 24 1
64
+ 26 12 25 1
65
+ @<TRIPOS>SUBSTRUCTURE
66
+ 1 KVD 1
67
+
6npm/6npm_ligand.sdf ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6npm_ligand
2
+ -I-interpret-
3
+
4
+ 26 27 0 0 0 0 0 0 0 0999 V2000
5
+ -6.0570 -35.1770 -17.0490 C 0 0 0 0 0
6
+ -4.9650 -34.9190 -17.8600 C 0 0 0 0 0
7
+ -4.3160 -35.9630 -18.4790 C 0 0 0 0 0
8
+ -4.7520 -37.2550 -18.2710 C 0 0 0 0 0
9
+ -5.8250 -37.5120 -17.4480 C 0 0 0 0 0
10
+ -6.4930 -36.4660 -16.8300 C 0 0 0 0 0
11
+ -11.7670 -30.8350 -15.2730 C 0 0 0 0 0
12
+ -10.3090 -31.0340 -14.9130 C 0 0 0 0 0
13
+ -9.7000 -30.2470 -13.9430 C 0 0 0 0 0
14
+ -7.6980 -31.3250 -14.2090 C 0 0 0 0 0
15
+ -8.2480 -32.1350 -15.1900 C 0 0 0 0 0
16
+ -9.5670 -31.9980 -15.5540 C 0 0 0 0 0
17
+ -7.3930 -33.1880 -15.8480 C 0 0 0 0 0
18
+ -6.7840 -34.0310 -16.3890 C 0 0 0 0 0
19
+ -8.4300 -30.4070 -13.6090 N 0 0 0 0 0
20
+ -12.4370 -29.9970 -14.6180 O 0 0 0 0 0
21
+ -12.2790 -31.5040 -16.2210 O 0 0 0 0 0
22
+ -4.6213 -33.8952 -18.0074 H 0 0 0 0 0
23
+ -3.4629 -35.7701 -19.1295 H 0 0 0 0 0
24
+ -4.2410 -38.0820 -18.7640 H 0 0 0 0 0
25
+ -6.1499 -38.5391 -17.2819 H 0 0 0 0 0
26
+ -7.3480 -36.6597 -16.1823 H 0 0 0 0 0
27
+ -10.2856 -29.4756 -13.4429 H 0 0 0 0 0
28
+ -6.6512 -31.4479 -13.9311 H 0 0 0 0 0
29
+ -10.0087 -32.6312 -16.3235 H 0 0 0 0 0
30
+ -11.6142 -32.0866 -16.5955 H 0 0 0 0 0
31
+ 1 2 4 0 0 0
32
+ 1 6 4 0 0 0
33
+ 14 1 1 0 0 0
34
+ 2 3 4 0 0 0
35
+ 3 4 4 0 0 0
36
+ 5 4 4 0 0 0
37
+ 6 5 4 0 0 0
38
+ 8 7 1 0 0 0
39
+ 7 16 2 0 0 0
40
+ 7 17 1 0 0 0
41
+ 8 9 4 0 0 0
42
+ 12 8 4 0 0 0
43
+ 15 9 4 0 0 0
44
+ 11 10 4 0 0 0
45
+ 10 15 4 0 0 0
46
+ 11 12 4 0 0 0
47
+ 13 11 1 0 0 0
48
+ 13 14 3 0 0 0
49
+ 2 18 1 0 0 0
50
+ 3 19 1 0 0 0
51
+ 4 20 1 0 0 0
52
+ 5 21 1 0 0 0
53
+ 6 22 1 0 0 0
54
+ 9 23 1 0 0 0
55
+ 10 24 1 0 0 0
56
+ 12 25 1 0 0 0
57
+ 17 26 1 0 0 0
58
+ M END
59
+ $$$$
6npm/6npm_protein_alphafold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,1031 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-08-19
2
+ ATOM 1 N SER A 1 -16.310 -44.070 -6.229 1.00 0.00 N
3
+ ATOM 2 CA SER A 1 -15.540 -42.898 -6.632 1.00 0.00 C
4
+ ATOM 3 C SER A 1 -16.019 -42.356 -7.974 1.00 0.00 C
5
+ ATOM 4 CB SER A 1 -14.050 -43.237 -6.713 1.00 0.00 C
6
+ ATOM 5 O SER A 1 -16.522 -43.110 -8.811 1.00 0.00 O
7
+ ATOM 6 OG SER A 1 -13.785 -44.070 -7.829 1.00 0.00 O
8
+ ATOM 7 N ASN A 2 -16.287 -41.054 -8.244 1.00 0.00 N
9
+ ATOM 8 CA ASN A 2 -16.610 -40.387 -9.502 1.00 0.00 C
10
+ ATOM 9 C ASN A 2 -15.499 -40.568 -10.533 1.00 0.00 C
11
+ ATOM 10 CB ASN A 2 -16.879 -38.900 -9.267 1.00 0.00 C
12
+ ATOM 11 O ASN A 2 -14.341 -40.239 -10.269 1.00 0.00 O
13
+ ATOM 12 CG ASN A 2 -17.381 -38.194 -10.511 1.00 0.00 C
14
+ ATOM 13 ND2 ASN A 2 -18.279 -37.233 -10.326 1.00 0.00 N
15
+ ATOM 14 OD1 ASN A 2 -16.967 -38.510 -11.629 1.00 0.00 O
16
+ ATOM 15 N PRO A 3 -15.814 -41.222 -11.666 1.00 0.00 N
17
+ ATOM 16 CA PRO A 3 -14.803 -41.501 -12.688 1.00 0.00 C
18
+ ATOM 17 C PRO A 3 -14.011 -40.259 -13.090 1.00 0.00 C
19
+ ATOM 18 CB PRO A 3 -15.629 -42.026 -13.866 1.00 0.00 C
20
+ ATOM 19 O PRO A 3 -12.842 -40.364 -13.468 1.00 0.00 O
21
+ ATOM 20 CG PRO A 3 -16.855 -42.609 -13.242 1.00 0.00 C
22
+ ATOM 21 CD PRO A 3 -17.179 -41.825 -12.002 1.00 0.00 C
23
+ ATOM 22 N LYS A 4 -14.663 -39.160 -13.048 1.00 0.00 N
24
+ ATOM 23 CA LYS A 4 -13.988 -37.916 -13.403 1.00 0.00 C
25
+ ATOM 24 C LYS A 4 -12.806 -37.647 -12.475 1.00 0.00 C
26
+ ATOM 25 CB LYS A 4 -14.967 -36.742 -13.358 1.00 0.00 C
27
+ ATOM 26 O LYS A 4 -11.714 -37.309 -12.935 1.00 0.00 O
28
+ ATOM 27 CG LYS A 4 -14.389 -35.433 -13.873 1.00 0.00 C
29
+ ATOM 28 CD LYS A 4 -15.438 -34.329 -13.899 1.00 0.00 C
30
+ ATOM 29 CE LYS A 4 -14.873 -33.031 -14.461 1.00 0.00 C
31
+ ATOM 30 NZ LYS A 4 -15.918 -31.969 -14.559 1.00 0.00 N
32
+ ATOM 31 N PHE A 5 -12.988 -37.873 -11.235 1.00 0.00 N
33
+ ATOM 32 CA PHE A 5 -11.926 -37.645 -10.262 1.00 0.00 C
34
+ ATOM 33 C PHE A 5 -10.845 -38.713 -10.380 1.00 0.00 C
35
+ ATOM 34 CB PHE A 5 -12.493 -37.627 -8.839 1.00 0.00 C
36
+ ATOM 35 O PHE A 5 -9.654 -38.411 -10.287 1.00 0.00 O
37
+ ATOM 36 CG PHE A 5 -13.641 -36.671 -8.656 1.00 0.00 C
38
+ ATOM 37 CD1 PHE A 5 -13.705 -35.492 -9.386 1.00 0.00 C
39
+ ATOM 38 CD2 PHE A 5 -14.657 -36.954 -7.751 1.00 0.00 C
40
+ ATOM 39 CE1 PHE A 5 -14.767 -34.605 -9.218 1.00 0.00 C
41
+ ATOM 40 CE2 PHE A 5 -15.721 -36.073 -7.578 1.00 0.00 C
42
+ ATOM 41 CZ PHE A 5 -15.774 -34.899 -8.312 1.00 0.00 C
43
+ ATOM 42 N GLU A 6 -11.236 -39.889 -10.725 1.00 0.00 N
44
+ ATOM 43 CA GLU A 6 -10.292 -40.992 -10.873 1.00 0.00 C
45
+ ATOM 44 C GLU A 6 -9.385 -40.786 -12.083 1.00 0.00 C
46
+ ATOM 45 CB GLU A 6 -11.037 -42.325 -10.994 1.00 0.00 C
47
+ ATOM 46 O GLU A 6 -8.182 -41.044 -12.016 1.00 0.00 O
48
+ ATOM 47 CG GLU A 6 -11.767 -42.739 -9.725 1.00 0.00 C
49
+ ATOM 48 CD GLU A 6 -10.834 -42.987 -8.551 1.00 0.00 C
50
+ ATOM 49 OE1 GLU A 6 -11.324 -43.138 -7.407 1.00 0.00 O
51
+ ATOM 50 OE2 GLU A 6 -9.604 -43.032 -8.774 1.00 0.00 O
52
+ ATOM 51 N ASN A 7 -9.996 -40.294 -13.129 1.00 0.00 N
53
+ ATOM 52 CA ASN A 7 -9.202 -40.014 -14.320 1.00 0.00 C
54
+ ATOM 53 C ASN A 7 -8.151 -38.940 -14.055 1.00 0.00 C
55
+ ATOM 54 CB ASN A 7 -10.106 -39.596 -15.482 1.00 0.00 C
56
+ ATOM 55 O ASN A 7 -7.008 -39.061 -14.498 1.00 0.00 O
57
+ ATOM 56 CG ASN A 7 -10.898 -40.757 -16.051 1.00 0.00 C
58
+ ATOM 57 ND2 ASN A 7 -11.982 -40.446 -16.754 1.00 0.00 N
59
+ ATOM 58 OD1 ASN A 7 -10.541 -41.921 -15.861 1.00 0.00 O
60
+ ATOM 59 N ILE A 8 -8.511 -37.901 -13.371 1.00 0.00 N
61
+ ATOM 60 CA ILE A 8 -7.573 -36.843 -13.009 1.00 0.00 C
62
+ ATOM 61 C ILE A 8 -6.483 -37.408 -12.102 1.00 0.00 C
63
+ ATOM 62 CB ILE A 8 -8.291 -35.665 -12.314 1.00 0.00 C
64
+ ATOM 63 O ILE A 8 -5.295 -37.150 -12.313 1.00 0.00 O
65
+ ATOM 64 CG1 ILE A 8 -9.178 -34.915 -13.314 1.00 0.00 C
66
+ ATOM 65 CG2 ILE A 8 -7.275 -34.719 -11.667 1.00 0.00 C
67
+ ATOM 66 CD1 ILE A 8 -10.108 -33.894 -12.673 1.00 0.00 C
68
+ ATOM 67 N ALA A 9 -6.862 -38.261 -11.141 1.00 0.00 N
69
+ ATOM 68 CA ALA A 9 -5.913 -38.866 -10.210 1.00 0.00 C
70
+ ATOM 69 C ALA A 9 -4.915 -39.756 -10.945 1.00 0.00 C
71
+ ATOM 70 CB ALA A 9 -6.654 -39.670 -9.143 1.00 0.00 C
72
+ ATOM 71 O ALA A 9 -3.711 -39.694 -10.686 1.00 0.00 O
73
+ ATOM 72 N GLU A 10 -5.422 -40.505 -11.862 1.00 0.00 N
74
+ ATOM 73 CA GLU A 10 -4.556 -41.386 -12.638 1.00 0.00 C
75
+ ATOM 74 C GLU A 10 -3.568 -40.586 -13.482 1.00 0.00 C
76
+ ATOM 75 CB GLU A 10 -5.388 -42.306 -13.535 1.00 0.00 C
77
+ ATOM 76 O GLU A 10 -2.386 -40.931 -13.558 1.00 0.00 O
78
+ ATOM 77 CG GLU A 10 -6.069 -43.443 -12.786 1.00 0.00 C
79
+ ATOM 78 CD GLU A 10 -6.945 -44.308 -13.678 1.00 0.00 C
80
+ ATOM 79 OE1 GLU A 10 -7.517 -45.306 -13.183 1.00 0.00 O
81
+ ATOM 80 OE2 GLU A 10 -7.060 -43.987 -14.882 1.00 0.00 O
82
+ ATOM 81 N GLY A 11 -4.095 -39.572 -14.102 1.00 0.00 N
83
+ ATOM 82 CA GLY A 11 -3.207 -38.690 -14.842 1.00 0.00 C
84
+ ATOM 83 C GLY A 11 -2.113 -38.086 -13.982 1.00 0.00 C
85
+ ATOM 84 O GLY A 11 -0.944 -38.078 -14.370 1.00 0.00 O
86
+ ATOM 85 N LEU A 12 -2.482 -37.619 -12.806 1.00 0.00 N
87
+ ATOM 86 CA LEU A 12 -1.504 -37.035 -11.894 1.00 0.00 C
88
+ ATOM 87 C LEU A 12 -0.523 -38.094 -11.399 1.00 0.00 C
89
+ ATOM 88 CB LEU A 12 -2.208 -36.378 -10.703 1.00 0.00 C
90
+ ATOM 89 O LEU A 12 0.685 -37.854 -11.355 1.00 0.00 O
91
+ ATOM 90 CG LEU A 12 -2.783 -34.981 -10.943 1.00 0.00 C
92
+ ATOM 91 CD1 LEU A 12 -3.512 -34.487 -9.698 1.00 0.00 C
93
+ ATOM 92 CD2 LEU A 12 -1.679 -34.009 -11.344 1.00 0.00 C
94
+ ATOM 93 N ARG A 13 -0.969 -39.273 -11.044 1.00 0.00 N
95
+ ATOM 94 CA ARG A 13 -0.087 -40.347 -10.601 1.00 0.00 C
96
+ ATOM 95 C ARG A 13 0.928 -40.703 -11.682 1.00 0.00 C
97
+ ATOM 96 CB ARG A 13 -0.900 -41.585 -10.217 1.00 0.00 C
98
+ ATOM 97 O ARG A 13 2.107 -40.914 -11.389 1.00 0.00 O
99
+ ATOM 98 CG ARG A 13 -1.623 -41.459 -8.886 1.00 0.00 C
100
+ ATOM 99 CD ARG A 13 -2.431 -42.708 -8.561 1.00 0.00 C
101
+ ATOM 100 NE ARG A 13 -3.334 -42.489 -7.434 1.00 0.00 N
102
+ ATOM 101 NH1 ARG A 13 -5.154 -43.504 -8.430 1.00 0.00 N
103
+ ATOM 102 NH2 ARG A 13 -5.339 -42.622 -6.322 1.00 0.00 N
104
+ ATOM 103 CZ ARG A 13 -4.607 -42.872 -7.398 1.00 0.00 C
105
+ ATOM 104 N ALA A 14 0.433 -40.765 -12.907 1.00 0.00 N
106
+ ATOM 105 CA ALA A 14 1.325 -41.071 -14.023 1.00 0.00 C
107
+ ATOM 106 C ALA A 14 2.410 -40.008 -14.164 1.00 0.00 C
108
+ ATOM 107 CB ALA A 14 0.531 -41.192 -15.321 1.00 0.00 C
109
+ ATOM 108 O ALA A 14 3.577 -40.330 -14.398 1.00 0.00 O
110
+ ATOM 109 N LEU A 15 2.062 -38.773 -14.066 1.00 0.00 N
111
+ ATOM 110 CA LEU A 15 3.013 -37.672 -14.173 1.00 0.00 C
112
+ ATOM 111 C LEU A 15 3.965 -37.659 -12.981 1.00 0.00 C
113
+ ATOM 112 CB LEU A 15 2.276 -36.334 -14.267 1.00 0.00 C
114
+ ATOM 113 O LEU A 15 5.166 -37.431 -13.142 1.00 0.00 O
115
+ ATOM 114 CG LEU A 15 1.514 -36.069 -15.566 1.00 0.00 C
116
+ ATOM 115 CD1 LEU A 15 0.576 -34.879 -15.397 1.00 0.00 C
117
+ ATOM 116 CD2 LEU A 15 2.485 -35.832 -16.718 1.00 0.00 C
118
+ ATOM 117 N LEU A 16 3.502 -37.963 -11.779 1.00 0.00 N
119
+ ATOM 118 CA LEU A 16 4.320 -37.981 -10.572 1.00 0.00 C
120
+ ATOM 119 C LEU A 16 5.281 -39.165 -10.583 1.00 0.00 C
121
+ ATOM 120 CB LEU A 16 3.435 -38.037 -9.325 1.00 0.00 C
122
+ ATOM 121 O LEU A 16 6.366 -39.095 -10.002 1.00 0.00 O
123
+ ATOM 122 CG LEU A 16 2.607 -36.786 -9.022 1.00 0.00 C
124
+ ATOM 123 CD1 LEU A 16 1.647 -37.052 -7.868 1.00 0.00 C
125
+ ATOM 124 CD2 LEU A 16 3.519 -35.605 -8.705 1.00 0.00 C
126
+ ATOM 125 N ALA A 17 4.967 -40.185 -11.231 1.00 0.00 N
127
+ ATOM 126 CA ALA A 17 5.787 -41.393 -11.281 1.00 0.00 C
128
+ ATOM 127 C ALA A 17 7.075 -41.150 -12.062 1.00 0.00 C
129
+ ATOM 128 CB ALA A 17 5.001 -42.545 -11.903 1.00 0.00 C
130
+ ATOM 129 O ALA A 17 8.020 -41.937 -11.973 1.00 0.00 O
131
+ ATOM 130 N ARG A 18 7.104 -40.125 -12.747 1.00 0.00 N
132
+ ATOM 131 CA ARG A 18 8.290 -39.784 -13.526 1.00 0.00 C
133
+ ATOM 132 C ARG A 18 9.407 -39.268 -12.625 1.00 0.00 C
134
+ ATOM 133 CB ARG A 18 7.951 -38.739 -14.592 1.00 0.00 C
135
+ ATOM 134 O ARG A 18 10.556 -39.154 -13.055 1.00 0.00 O
136
+ ATOM 135 CG ARG A 18 6.907 -39.200 -15.596 1.00 0.00 C
137
+ ATOM 136 CD ARG A 18 6.522 -38.086 -16.560 1.00 0.00 C
138
+ ATOM 137 NE ARG A 18 5.424 -38.487 -17.435 1.00 0.00 N
139
+ ATOM 138 NH1 ARG A 18 5.295 -36.464 -18.543 1.00 0.00 N
140
+ ATOM 139 NH2 ARG A 18 3.872 -38.173 -19.099 1.00 0.00 N
141
+ ATOM 140 CZ ARG A 18 4.866 -37.707 -18.358 1.00 0.00 C
142
+ ATOM 141 N SER A 19 9.078 -38.885 -11.403 1.00 0.00 N
143
+ ATOM 142 CA SER A 19 10.039 -38.343 -10.448 1.00 0.00 C
144
+ ATOM 143 C SER A 19 10.342 -39.345 -9.339 1.00 0.00 C
145
+ ATOM 144 CB SER A 19 9.514 -37.041 -9.840 1.00 0.00 C
146
+ ATOM 145 O SER A 19 9.455 -40.079 -8.899 1.00 0.00 O
147
+ ATOM 146 OG SER A 19 10.372 -36.587 -8.806 1.00 0.00 O
148
+ ATOM 147 N HIS A 20 11.591 -39.369 -8.877 1.00 0.00 N
149
+ ATOM 148 CA HIS A 20 12.026 -40.278 -7.822 1.00 0.00 C
150
+ ATOM 149 C HIS A 20 12.168 -39.549 -6.491 1.00 0.00 C
151
+ ATOM 150 CB HIS A 20 13.351 -40.943 -8.200 1.00 0.00 C
152
+ ATOM 151 O HIS A 20 12.798 -40.061 -5.562 1.00 0.00 O
153
+ ATOM 152 CG HIS A 20 13.271 -41.778 -9.440 1.00 0.00 C
154
+ ATOM 153 CD2 HIS A 20 13.882 -41.647 -10.640 1.00 0.00 C
155
+ ATOM 154 ND1 HIS A 20 12.479 -42.902 -9.529 1.00 0.00 N
156
+ ATOM 155 CE1 HIS A 20 12.610 -43.429 -10.735 1.00 0.00 C
157
+ ATOM 156 NE2 HIS A 20 13.455 -42.687 -11.429 1.00 0.00 N
158
+ ATOM 157 N VAL A 21 11.490 -38.530 -6.306 1.00 0.00 N
159
+ ATOM 158 CA VAL A 21 11.642 -37.737 -5.090 1.00 0.00 C
160
+ ATOM 159 C VAL A 21 10.801 -38.343 -3.969 1.00 0.00 C
161
+ ATOM 160 CB VAL A 21 11.240 -36.263 -5.321 1.00 0.00 C
162
+ ATOM 161 O VAL A 21 9.785 -38.991 -4.227 1.00 0.00 O
163
+ ATOM 162 CG1 VAL A 21 12.137 -35.617 -6.376 1.00 0.00 C
164
+ ATOM 163 CG2 VAL A 21 9.772 -36.169 -5.733 1.00 0.00 C
165
+ ATOM 164 N GLU A 22 11.287 -38.080 -2.808 1.00 0.00 N
166
+ ATOM 165 CA GLU A 22 10.546 -38.535 -1.636 1.00 0.00 C
167
+ ATOM 166 C GLU A 22 9.145 -37.929 -1.600 1.00 0.00 C
168
+ ATOM 167 CB GLU A 22 11.303 -38.188 -0.352 1.00 0.00 C
169
+ ATOM 168 O GLU A 22 8.973 -36.736 -1.862 1.00 0.00 O
170
+ ATOM 169 CG GLU A 22 10.740 -38.856 0.894 1.00 0.00 C
171
+ ATOM 170 CD GLU A 22 11.555 -38.575 2.146 1.00 0.00 C
172
+ ATOM 171 OE1 GLU A 22 11.223 -39.124 3.222 1.00 0.00 O
173
+ ATOM 172 OE2 GLU A 22 12.533 -37.801 2.051 1.00 0.00 O
174
+ ATOM 173 N ARG A 23 8.228 -38.817 -1.221 1.00 0.00 N
175
+ ATOM 174 CA ARG A 23 6.827 -38.404 -1.215 1.00 0.00 C
176
+ ATOM 175 C ARG A 23 6.382 -38.000 0.186 1.00 0.00 C
177
+ ATOM 176 CB ARG A 23 5.934 -39.527 -1.746 1.00 0.00 C
178
+ ATOM 177 O ARG A 23 7.079 -38.269 1.167 1.00 0.00 O
179
+ ATOM 178 CG ARG A 23 6.324 -40.024 -3.128 1.00 0.00 C
180
+ ATOM 179 CD ARG A 23 6.015 -38.995 -4.206 1.00 0.00 C
181
+ ATOM 180 NE ARG A 23 6.301 -39.510 -5.542 1.00 0.00 N
182
+ ATOM 181 NH1 ARG A 23 4.796 -38.129 -6.622 1.00 0.00 N
183
+ ATOM 182 NH2 ARG A 23 6.051 -39.626 -7.822 1.00 0.00 N
184
+ ATOM 183 CZ ARG A 23 5.715 -39.087 -6.659 1.00 0.00 C
185
+ ATOM 184 N THR A 24 5.220 -37.346 0.141 1.00 0.00 N
186
+ ATOM 185 CA THR A 24 4.568 -36.936 1.380 1.00 0.00 C
187
+ ATOM 186 C THR A 24 4.058 -38.150 2.151 1.00 0.00 C
188
+ ATOM 187 CB THR A 24 3.399 -35.972 1.104 1.00 0.00 C
189
+ ATOM 188 O THR A 24 3.555 -39.105 1.554 1.00 0.00 O
190
+ ATOM 189 CG2 THR A 24 2.687 -35.586 2.397 1.00 0.00 C
191
+ ATOM 190 OG1 THR A 24 3.903 -34.786 0.476 1.00 0.00 O
192
+ ATOM 191 N THR A 25 4.249 -38.119 3.506 1.00 0.00 N
193
+ ATOM 192 CA THR A 25 3.682 -39.113 4.411 1.00 0.00 C
194
+ ATOM 193 C THR A 25 2.506 -38.528 5.188 1.00 0.00 C
195
+ ATOM 194 CB THR A 25 4.741 -39.640 5.396 1.00 0.00 C
196
+ ATOM 195 O THR A 25 2.109 -37.385 4.956 1.00 0.00 O
197
+ ATOM 196 CG2 THR A 25 6.020 -40.038 4.668 1.00 0.00 C
198
+ ATOM 197 OG1 THR A 25 5.046 -38.617 6.352 1.00 0.00 O
199
+ ATOM 198 N ASP A 26 1.965 -39.361 6.082 1.00 0.00 N
200
+ ATOM 199 CA ASP A 26 0.750 -38.938 6.771 1.00 0.00 C
201
+ ATOM 200 C ASP A 26 1.082 -38.086 7.995 1.00 0.00 C
202
+ ATOM 201 CB ASP A 26 -0.082 -40.153 7.187 1.00 0.00 C
203
+ ATOM 202 O ASP A 26 0.198 -37.451 8.574 1.00 0.00 O
204
+ ATOM 203 CG ASP A 26 -0.665 -40.905 6.005 1.00 0.00 C
205
+ ATOM 204 OD1 ASP A 26 -1.023 -40.266 4.991 1.00 0.00 O
206
+ ATOM 205 OD2 ASP A 26 -0.771 -42.148 6.086 1.00 0.00 O
207
+ ATOM 206 N GLU A 27 2.320 -38.040 8.380 1.00 0.00 N
208
+ ATOM 207 CA GLU A 27 2.720 -37.333 9.593 1.00 0.00 C
209
+ ATOM 208 C GLU A 27 3.959 -36.477 9.349 1.00 0.00 C
210
+ ATOM 209 CB GLU A 27 2.981 -38.323 10.731 1.00 0.00 C
211
+ ATOM 210 O GLU A 27 4.723 -36.732 8.414 1.00 0.00 O
212
+ ATOM 211 CG GLU A 27 1.758 -39.136 11.132 1.00 0.00 C
213
+ ATOM 212 CD GLU A 27 2.041 -40.140 12.237 1.00 0.00 C
214
+ ATOM 213 OE1 GLU A 27 1.097 -40.828 12.688 1.00 0.00 O
215
+ ATOM 214 OE2 GLU A 27 3.216 -40.239 12.657 1.00 0.00 O
216
+ ATOM 215 N GLY A 28 4.009 -35.408 10.092 1.00 0.00 N
217
+ ATOM 216 CA GLY A 28 5.207 -34.583 10.043 1.00 0.00 C
218
+ ATOM 217 C GLY A 28 4.907 -33.104 9.892 1.00 0.00 C
219
+ ATOM 218 O GLY A 28 3.795 -32.658 10.183 1.00 0.00 O
220
+ ATOM 219 N THR A 29 6.034 -32.433 9.526 1.00 0.00 N
221
+ ATOM 220 CA THR A 29 5.964 -30.986 9.352 1.00 0.00 C
222
+ ATOM 221 C THR A 29 5.739 -30.628 7.887 1.00 0.00 C
223
+ ATOM 222 CB THR A 29 7.245 -30.299 9.861 1.00 0.00 C
224
+ ATOM 223 O THR A 29 6.355 -31.216 6.996 1.00 0.00 O
225
+ ATOM 224 CG2 THR A 29 7.094 -28.782 9.858 1.00 0.00 C
226
+ ATOM 225 OG1 THR A 29 7.518 -30.739 11.198 1.00 0.00 O
227
+ ATOM 226 N TRP A 30 4.821 -29.787 7.711 1.00 0.00 N
228
+ ATOM 227 CA TRP A 30 4.447 -29.332 6.376 1.00 0.00 C
229
+ ATOM 228 C TRP A 30 5.127 -28.008 6.042 1.00 0.00 C
230
+ ATOM 229 CB TRP A 30 2.927 -29.182 6.266 1.00 0.00 C
231
+ ATOM 230 O TRP A 30 4.694 -26.948 6.500 1.00 0.00 O
232
+ ATOM 231 CG TRP A 30 2.159 -30.357 6.792 1.00 0.00 C
233
+ ATOM 232 CD1 TRP A 30 1.778 -30.581 8.086 1.00 0.00 C
234
+ ATOM 233 CD2 TRP A 30 1.682 -31.474 6.035 1.00 0.00 C
235
+ ATOM 234 CE2 TRP A 30 1.020 -32.337 6.935 1.00 0.00 C
236
+ ATOM 235 CE3 TRP A 30 1.752 -31.829 4.680 1.00 0.00 C
237
+ ATOM 236 NE1 TRP A 30 1.093 -31.770 8.179 1.00 0.00 N
238
+ ATOM 237 CH2 TRP A 30 0.511 -33.857 5.193 1.00 0.00 C
239
+ ATOM 238 CZ2 TRP A 30 0.429 -33.535 6.523 1.00 0.00 C
240
+ ATOM 239 CZ3 TRP A 30 1.163 -33.020 4.273 1.00 0.00 C
241
+ ATOM 240 N VAL A 31 6.110 -28.108 5.216 1.00 0.00 N
242
+ ATOM 241 CA VAL A 31 6.988 -26.955 5.047 1.00 0.00 C
243
+ ATOM 242 C VAL A 31 6.762 -26.330 3.671 1.00 0.00 C
244
+ ATOM 243 CB VAL A 31 8.473 -27.340 5.221 1.00 0.00 C
245
+ ATOM 244 O VAL A 31 7.346 -25.293 3.351 1.00 0.00 O
246
+ ATOM 245 CG1 VAL A 31 8.750 -27.792 6.653 1.00 0.00 C
247
+ ATOM 246 CG2 VAL A 31 8.858 -28.436 4.227 1.00 0.00 C
248
+ ATOM 247 N ALA A 32 5.926 -26.963 2.868 1.00 0.00 N
249
+ ATOM 248 CA ALA A 32 5.679 -26.450 1.523 1.00 0.00 C
250
+ ATOM 249 C ALA A 32 4.200 -26.552 1.160 1.00 0.00 C
251
+ ATOM 250 CB ALA A 32 6.528 -27.204 0.502 1.00 0.00 C
252
+ ATOM 251 O ALA A 32 3.476 -27.386 1.707 1.00 0.00 O
253
+ ATOM 252 N GLY A 33 3.768 -25.684 0.330 1.00 0.00 N
254
+ ATOM 253 CA GLY A 33 2.427 -25.691 -0.230 1.00 0.00 C
255
+ ATOM 254 C GLY A 33 2.404 -25.478 -1.732 1.00 0.00 C
256
+ ATOM 255 O GLY A 33 3.281 -24.807 -2.282 1.00 0.00 O
257
+ ATOM 256 N VAL A 34 1.459 -26.109 -2.392 1.00 0.00 N
258
+ ATOM 257 CA VAL A 34 1.158 -25.809 -3.788 1.00 0.00 C
259
+ ATOM 258 C VAL A 34 -0.149 -25.027 -3.880 1.00 0.00 C
260
+ ATOM 259 CB VAL A 34 1.069 -27.097 -4.638 1.00 0.00 C
261
+ ATOM 260 O VAL A 34 -1.219 -25.553 -3.563 1.00 0.00 O
262
+ ATOM 261 CG1 VAL A 34 0.720 -26.766 -6.087 1.00 0.00 C
263
+ ATOM 262 CG2 VAL A 34 2.381 -27.876 -4.566 1.00 0.00 C
264
+ ATOM 263 N PHE A 35 0.002 -23.787 -4.237 1.00 0.00 N
265
+ ATOM 264 CA PHE A 35 -1.119 -22.866 -4.391 1.00 0.00 C
266
+ ATOM 265 C PHE A 35 -1.694 -22.947 -5.801 1.00 0.00 C
267
+ ATOM 266 CB PHE A 35 -0.685 -21.431 -4.083 1.00 0.00 C
268
+ ATOM 267 O PHE A 35 -1.011 -22.625 -6.775 1.00 0.00 O
269
+ ATOM 268 CG PHE A 35 -1.821 -20.443 -4.066 1.00 0.00 C
270
+ ATOM 269 CD1 PHE A 35 -2.003 -19.555 -5.119 1.00 0.00 C
271
+ ATOM 270 CD2 PHE A 35 -2.707 -20.404 -2.997 1.00 0.00 C
272
+ ATOM 271 CE1 PHE A 35 -3.053 -18.640 -5.107 1.00 0.00 C
273
+ ATOM 272 CE2 PHE A 35 -3.758 -19.492 -2.978 1.00 0.00 C
274
+ ATOM 273 CZ PHE A 35 -3.929 -18.611 -4.033 1.00 0.00 C
275
+ ATOM 274 N VAL A 36 -2.935 -23.387 -5.938 1.00 0.00 N
276
+ ATOM 275 CA VAL A 36 -3.614 -23.623 -7.207 1.00 0.00 C
277
+ ATOM 276 C VAL A 36 -4.802 -22.672 -7.343 1.00 0.00 C
278
+ ATOM 277 CB VAL A 36 -4.087 -25.088 -7.334 1.00 0.00 C
279
+ ATOM 278 O VAL A 36 -5.701 -22.669 -6.499 1.00 0.00 O
280
+ ATOM 279 CG1 VAL A 36 -4.568 -25.380 -8.755 1.00 0.00 C
281
+ ATOM 280 CG2 VAL A 36 -2.966 -26.047 -6.939 1.00 0.00 C
282
+ ATOM 281 N TYR A 37 -4.822 -21.877 -8.389 1.00 0.00 N
283
+ ATOM 282 CA TYR A 37 -5.878 -20.878 -8.509 1.00 0.00 C
284
+ ATOM 283 C TYR A 37 -6.175 -20.571 -9.972 1.00 0.00 C
285
+ ATOM 284 CB TYR A 37 -5.489 -19.591 -7.774 1.00 0.00 C
286
+ ATOM 285 O TYR A 37 -5.430 -20.986 -10.863 1.00 0.00 O
287
+ ATOM 286 CG TYR A 37 -4.358 -18.838 -8.428 1.00 0.00 C
288
+ ATOM 287 CD1 TYR A 37 -3.035 -19.245 -8.263 1.00 0.00 C
289
+ ATOM 288 CD2 TYR A 37 -4.607 -17.717 -9.214 1.00 0.00 C
290
+ ATOM 289 CE1 TYR A 37 -1.989 -18.551 -8.862 1.00 0.00 C
291
+ ATOM 290 CE2 TYR A 37 -3.569 -17.016 -9.818 1.00 0.00 C
292
+ ATOM 291 OH TYR A 37 -1.233 -16.751 -10.233 1.00 0.00 O
293
+ ATOM 292 CZ TYR A 37 -2.265 -17.440 -9.636 1.00 0.00 C
294
+ ATOM 293 N GLY A 38 -7.342 -19.985 -10.182 1.00 0.00 N
295
+ ATOM 294 CA GLY A 38 -7.779 -19.669 -11.533 1.00 0.00 C
296
+ ATOM 295 C GLY A 38 -8.684 -20.729 -12.131 1.00 0.00 C
297
+ ATOM 296 O GLY A 38 -9.264 -21.540 -11.404 1.00 0.00 O
298
+ ATOM 297 N GLY A 39 -8.855 -20.588 -13.484 1.00 0.00 N
299
+ ATOM 298 CA GLY A 39 -9.801 -21.482 -14.133 1.00 0.00 C
300
+ ATOM 299 C GLY A 39 -11.232 -21.266 -13.680 1.00 0.00 C
301
+ ATOM 300 O GLY A 39 -11.619 -20.146 -13.338 1.00 0.00 O
302
+ ATOM 301 N SER A 40 -11.993 -22.284 -13.860 1.00 0.00 N
303
+ ATOM 302 CA SER A 40 -13.359 -22.226 -13.350 1.00 0.00 C
304
+ ATOM 303 C SER A 40 -13.465 -22.879 -11.976 1.00 0.00 C
305
+ ATOM 304 CB SER A 40 -14.325 -22.905 -14.322 1.00 0.00 C
306
+ ATOM 305 O SER A 40 -12.648 -23.731 -11.624 1.00 0.00 O
307
+ ATOM 306 OG SER A 40 -14.176 -24.314 -14.275 1.00 0.00 O
308
+ ATOM 307 N LYS A 41 -14.449 -22.524 -11.272 1.00 0.00 N
309
+ ATOM 308 CA LYS A 41 -14.710 -23.149 -9.978 1.00 0.00 C
310
+ ATOM 309 C LYS A 41 -14.818 -24.665 -10.111 1.00 0.00 C
311
+ ATOM 310 CB LYS A 41 -15.989 -22.585 -9.359 1.00 0.00 C
312
+ ATOM 311 O LYS A 41 -14.274 -25.406 -9.290 1.00 0.00 O
313
+ ATOM 312 CG LYS A 41 -16.319 -23.161 -7.989 1.00 0.00 C
314
+ ATOM 313 CD LYS A 41 -17.605 -22.567 -7.427 1.00 0.00 C
315
+ ATOM 314 CE LYS A 41 -17.967 -23.184 -6.083 1.00 0.00 C
316
+ ATOM 315 NZ LYS A 41 -19.222 -22.599 -5.526 1.00 0.00 N
317
+ ATOM 316 N THR A 42 -15.489 -25.124 -11.166 1.00 0.00 N
318
+ ATOM 317 CA THR A 42 -15.685 -26.553 -11.386 1.00 0.00 C
319
+ ATOM 318 C THR A 42 -14.359 -27.238 -11.707 1.00 0.00 C
320
+ ATOM 319 CB THR A 42 -16.689 -26.812 -12.524 1.00 0.00 C
321
+ ATOM 320 O THR A 42 -14.073 -28.321 -11.193 1.00 0.00 O
322
+ ATOM 321 CG2 THR A 42 -16.927 -28.305 -12.720 1.00 0.00 C
323
+ ATOM 322 OG1 THR A 42 -17.934 -26.178 -12.208 1.00 0.00 O
324
+ ATOM 323 N SER A 43 -13.575 -26.622 -12.553 1.00 0.00 N
325
+ ATOM 324 CA SER A 43 -12.277 -27.195 -12.891 1.00 0.00 C
326
+ ATOM 325 C SER A 43 -11.389 -27.317 -11.658 1.00 0.00 C
327
+ ATOM 326 CB SER A 43 -11.576 -26.347 -13.953 1.00 0.00 C
328
+ ATOM 327 O SER A 43 -10.737 -28.343 -11.454 1.00 0.00 O
329
+ ATOM 328 OG SER A 43 -12.320 -26.334 -15.159 1.00 0.00 O
330
+ ATOM 329 N LEU A 44 -11.426 -26.344 -10.830 1.00 0.00 N
331
+ ATOM 330 CA LEU A 44 -10.624 -26.367 -9.611 1.00 0.00 C
332
+ ATOM 331 C LEU A 44 -11.152 -27.410 -8.633 1.00 0.00 C
333
+ ATOM 332 CB LEU A 44 -10.616 -24.986 -8.950 1.00 0.00 C
334
+ ATOM 333 O LEU A 44 -10.371 -28.111 -7.985 1.00 0.00 O
335
+ ATOM 334 CG LEU A 44 -9.579 -23.990 -9.472 1.00 0.00 C
336
+ ATOM 335 CD1 LEU A 44 -9.723 -22.652 -8.755 1.00 0.00 C
337
+ ATOM 336 CD2 LEU A 44 -8.170 -24.545 -9.303 1.00 0.00 C
338
+ ATOM 337 N TYR A 45 -12.425 -27.469 -8.522 1.00 0.00 N
339
+ ATOM 338 CA TYR A 45 -13.033 -28.481 -7.664 1.00 0.00 C
340
+ ATOM 339 C TYR A 45 -12.622 -29.882 -8.099 1.00 0.00 C
341
+ ATOM 340 CB TYR A 45 -14.558 -28.356 -7.680 1.00 0.00 C
342
+ ATOM 341 O TYR A 45 -12.197 -30.696 -7.275 1.00 0.00 O
343
+ ATOM 342 CG TYR A 45 -15.267 -29.460 -6.932 1.00 0.00 C
344
+ ATOM 343 CD1 TYR A 45 -15.809 -30.549 -7.609 1.00 0.00 C
345
+ ATOM 344 CD2 TYR A 45 -15.395 -29.413 -5.548 1.00 0.00 C
346
+ ATOM 345 CE1 TYR A 45 -16.463 -31.568 -6.925 1.00 0.00 C
347
+ ATOM 346 CE2 TYR A 45 -16.049 -30.426 -4.853 1.00 0.00 C
348
+ ATOM 347 OH TYR A 45 -17.225 -32.503 -4.865 1.00 0.00 O
349
+ ATOM 348 CZ TYR A 45 -16.577 -31.497 -5.549 1.00 0.00 C
350
+ ATOM 349 N ASN A 46 -12.752 -30.128 -9.400 1.00 0.00 N
351
+ ATOM 350 CA ASN A 46 -12.370 -31.432 -9.931 1.00 0.00 C
352
+ ATOM 351 C ASN A 46 -10.891 -31.723 -9.695 1.00 0.00 C
353
+ ATOM 352 CB ASN A 46 -12.698 -31.521 -11.423 1.00 0.00 C
354
+ ATOM 353 O ASN A 46 -10.530 -32.820 -9.268 1.00 0.00 O
355
+ ATOM 354 CG ASN A 46 -14.189 -31.492 -11.696 1.00 0.00 C
356
+ ATOM 355 ND2 ASN A 46 -14.560 -31.135 -12.920 1.00 0.00 N
357
+ ATOM 356 OD1 ASN A 46 -15.000 -31.787 -10.815 1.00 0.00 O
358
+ ATOM 357 N LEU A 47 -10.102 -30.773 -9.938 1.00 0.00 N
359
+ ATOM 358 CA LEU A 47 -8.665 -30.940 -9.757 1.00 0.00 C
360
+ ATOM 359 C LEU A 47 -8.326 -31.177 -8.289 1.00 0.00 C
361
+ ATOM 360 CB LEU A 47 -7.912 -29.711 -10.275 1.00 0.00 C
362
+ ATOM 361 O LEU A 47 -7.497 -32.032 -7.968 1.00 0.00 O
363
+ ATOM 362 CG LEU A 47 -6.385 -29.769 -10.197 1.00 0.00 C
364
+ ATOM 363 CD1 LEU A 47 -5.862 -30.987 -10.951 1.00 0.00 C
365
+ ATOM 364 CD2 LEU A 47 -5.772 -28.488 -10.752 1.00 0.00 C
366
+ ATOM 365 N ARG A 48 -8.970 -30.520 -7.395 1.00 0.00 N
367
+ ATOM 366 CA ARG A 48 -8.762 -30.711 -5.963 1.00 0.00 C
368
+ ATOM 367 C ARG A 48 -9.094 -32.140 -5.548 1.00 0.00 C
369
+ ATOM 368 CB ARG A 48 -9.608 -29.720 -5.160 1.00 0.00 C
370
+ ATOM 369 O ARG A 48 -8.313 -32.786 -4.846 1.00 0.00 O
371
+ ATOM 370 CG ARG A 48 -9.484 -29.885 -3.653 1.00 0.00 C
372
+ ATOM 371 CD ARG A 48 -10.362 -28.892 -2.904 1.00 0.00 C
373
+ ATOM 372 NE ARG A 48 -10.406 -29.186 -1.474 1.00 0.00 N
374
+ ATOM 373 NH1 ARG A 48 -12.263 -30.555 -1.605 1.00 0.00 N
375
+ ATOM 374 NH2 ARG A 48 -11.258 -30.168 0.419 1.00 0.00 N
376
+ ATOM 375 CZ ARG A 48 -11.310 -29.969 -0.890 1.00 0.00 C
377
+ ATOM 376 N ARG A 49 -10.184 -32.586 -5.991 1.00 0.00 N
378
+ ATOM 377 CA ARG A 49 -10.609 -33.943 -5.663 1.00 0.00 C
379
+ ATOM 378 C ARG A 49 -9.665 -34.975 -6.271 1.00 0.00 C
380
+ ATOM 379 CB ARG A 49 -12.038 -34.191 -6.148 1.00 0.00 C
381
+ ATOM 380 O ARG A 49 -9.294 -35.949 -5.613 1.00 0.00 O
382
+ ATOM 381 CG ARG A 49 -13.086 -33.354 -5.432 1.00 0.00 C
383
+ ATOM 382 CD ARG A 49 -13.186 -33.716 -3.957 1.00 0.00 C
384
+ ATOM 383 NE ARG A 49 -13.748 -35.050 -3.767 1.00 0.00 N
385
+ ATOM 384 NH1 ARG A 49 -14.811 -34.544 -1.779 1.00 0.00 N
386
+ ATOM 385 NH2 ARG A 49 -14.966 -36.653 -2.662 1.00 0.00 N
387
+ ATOM 386 CZ ARG A 49 -14.507 -35.413 -2.736 1.00 0.00 C
388
+ ATOM 387 N GLY A 50 -9.318 -34.726 -7.540 1.00 0.00 N
389
+ ATOM 388 CA GLY A 50 -8.346 -35.605 -8.171 1.00 0.00 C
390
+ ATOM 389 C GLY A 50 -7.006 -35.619 -7.460 1.00 0.00 C
391
+ ATOM 390 O GLY A 50 -6.401 -36.679 -7.287 1.00 0.00 O
392
+ ATOM 391 N THR A 51 -6.560 -34.464 -6.995 1.00 0.00 N
393
+ ATOM 392 CA THR A 51 -5.300 -34.366 -6.265 1.00 0.00 C
394
+ ATOM 393 C THR A 51 -5.377 -35.130 -4.947 1.00 0.00 C
395
+ ATOM 394 CB THR A 51 -4.927 -32.898 -5.990 1.00 0.00 C
396
+ ATOM 395 O THR A 51 -4.440 -35.842 -4.581 1.00 0.00 O
397
+ ATOM 396 CG2 THR A 51 -3.602 -32.798 -5.242 1.00 0.00 C
398
+ ATOM 397 OG1 THR A 51 -4.815 -32.197 -7.234 1.00 0.00 O
399
+ ATOM 398 N ALA A 52 -6.503 -35.040 -4.281 1.00 0.00 N
400
+ ATOM 399 CA ALA A 52 -6.709 -35.770 -3.033 1.00 0.00 C
401
+ ATOM 400 C ALA A 52 -6.648 -37.278 -3.263 1.00 0.00 C
402
+ ATOM 401 CB ALA A 52 -8.045 -35.385 -2.404 1.00 0.00 C
403
+ ATOM 402 O ALA A 52 -6.125 -38.019 -2.428 1.00 0.00 O
404
+ ATOM 403 N LEU A 53 -7.106 -37.711 -4.382 1.00 0.00 N
405
+ ATOM 404 CA LEU A 53 -7.070 -39.128 -4.726 1.00 0.00 C
406
+ ATOM 405 C LEU A 53 -5.665 -39.551 -5.142 1.00 0.00 C
407
+ ATOM 406 CB LEU A 53 -8.062 -39.431 -5.852 1.00 0.00 C
408
+ ATOM 407 O LEU A 53 -5.237 -40.669 -4.849 1.00 0.00 O
409
+ ATOM 408 CG LEU A 53 -9.546 -39.372 -5.483 1.00 0.00 C
410
+ ATOM 409 CD1 LEU A 53 -10.409 -39.598 -6.720 1.00 0.00 C
411
+ ATOM 410 CD2 LEU A 53 -9.869 -40.400 -4.404 1.00 0.00 C
412
+ ATOM 411 N ALA A 54 -4.994 -38.709 -5.807 1.00 0.00 N
413
+ ATOM 412 CA ALA A 54 -3.661 -39.030 -6.310 1.00 0.00 C
414
+ ATOM 413 C ALA A 54 -2.638 -39.055 -5.178 1.00 0.00 C
415
+ ATOM 414 CB ALA A 54 -3.241 -38.027 -7.382 1.00 0.00 C
416
+ ATOM 415 O ALA A 54 -1.675 -39.824 -5.220 1.00 0.00 O
417
+ ATOM 416 N ILE A 55 -2.830 -38.161 -4.195 1.00 0.00 N
418
+ ATOM 417 CA ILE A 55 -1.931 -38.030 -3.054 1.00 0.00 C
419
+ ATOM 418 C ILE A 55 -2.738 -38.038 -1.757 1.00 0.00 C
420
+ ATOM 419 CB ILE A 55 -1.079 -36.745 -3.149 1.00 0.00 C
421
+ ATOM 420 O ILE A 55 -2.887 -37.000 -1.107 1.00 0.00 O
422
+ ATOM 421 CG1 ILE A 55 -0.535 -36.569 -4.571 1.00 0.00 C
423
+ ATOM 422 CG2 ILE A 55 0.060 -36.775 -2.127 1.00 0.00 C
424
+ ATOM 423 CD1 ILE A 55 0.181 -35.245 -4.801 1.00 0.00 C
425
+ ATOM 424 N PRO A 56 -3.091 -39.177 -1.338 1.00 0.00 N
426
+ ATOM 425 CA PRO A 56 -3.976 -39.251 -0.174 1.00 0.00 C
427
+ ATOM 426 C PRO A 56 -3.312 -38.751 1.106 1.00 0.00 C
428
+ ATOM 427 CB PRO A 56 -4.301 -40.744 -0.073 1.00 0.00 C
429
+ ATOM 428 O PRO A 56 -4.001 -38.325 2.038 1.00 0.00 O
430
+ ATOM 429 CG PRO A 56 -3.995 -41.294 -1.428 1.00 0.00 C
431
+ ATOM 430 CD PRO A 56 -2.966 -40.416 -2.078 1.00 0.00 C
432
+ ATOM 431 N GLN A 57 -2.052 -38.762 1.178 1.00 0.00 N
433
+ ATOM 432 CA GLN A 57 -1.308 -38.377 2.373 1.00 0.00 C
434
+ ATOM 433 C GLN A 57 -1.210 -36.858 2.493 1.00 0.00 C
435
+ ATOM 434 CB GLN A 57 0.092 -38.992 2.355 1.00 0.00 C
436
+ ATOM 435 O GLN A 57 -0.841 -36.337 3.548 1.00 0.00 O
437
+ ATOM 436 CG GLN A 57 0.095 -40.514 2.407 1.00 0.00 C
438
+ ATOM 437 CD GLN A 57 -0.111 -41.149 1.045 1.00 0.00 C
439
+ ATOM 438 NE2 GLN A 57 -0.213 -42.474 1.017 1.00 0.00 N
440
+ ATOM 439 OE1 GLN A 57 -0.180 -40.454 0.025 1.00 0.00 O
441
+ ATOM 440 N CYS A 58 -1.499 -36.122 1.447 1.00 0.00 N
442
+ ATOM 441 CA CYS A 58 -1.384 -34.669 1.503 1.00 0.00 C
443
+ ATOM 442 C CYS A 58 -2.530 -34.060 2.302 1.00 0.00 C
444
+ ATOM 443 CB CYS A 58 -1.362 -34.078 0.093 1.00 0.00 C
445
+ ATOM 444 O CYS A 58 -3.478 -34.758 2.664 1.00 0.00 O
446
+ ATOM 445 SG CYS A 58 -2.982 -34.040 -0.705 1.00 0.00 S
447
+ ATOM 446 N ARG A 59 -2.352 -32.791 2.683 1.00 0.00 N
448
+ ATOM 447 CA ARG A 59 -3.435 -31.989 3.245 1.00 0.00 C
449
+ ATOM 448 C ARG A 59 -3.881 -30.908 2.265 1.00 0.00 C
450
+ ATOM 449 CB ARG A 59 -3.002 -31.351 4.567 1.00 0.00 C
451
+ ATOM 450 O ARG A 59 -3.053 -30.300 1.584 1.00 0.00 O
452
+ ATOM 451 CG ARG A 59 -2.526 -32.353 5.607 1.00 0.00 C
453
+ ATOM 452 CD ARG A 59 -3.664 -33.234 6.102 1.00 0.00 C
454
+ ATOM 453 NE ARG A 59 -3.224 -34.140 7.161 1.00 0.00 N
455
+ ATOM 454 NH1 ARG A 59 -2.201 -35.642 5.734 1.00 0.00 N
456
+ ATOM 455 NH2 ARG A 59 -2.189 -36.011 7.996 1.00 0.00 N
457
+ ATOM 456 CZ ARG A 59 -2.539 -35.262 6.961 1.00 0.00 C
458
+ ATOM 457 N LEU A 60 -5.156 -30.763 2.205 1.00 0.00 N
459
+ ATOM 458 CA LEU A 60 -5.704 -29.777 1.279 1.00 0.00 C
460
+ ATOM 459 C LEU A 60 -6.641 -28.816 2.001 1.00 0.00 C
461
+ ATOM 460 CB LEU A 60 -6.446 -30.470 0.135 1.00 0.00 C
462
+ ATOM 461 O LEU A 60 -7.427 -29.233 2.856 1.00 0.00 O
463
+ ATOM 462 CG LEU A 60 -5.587 -31.273 -0.844 1.00 0.00 C
464
+ ATOM 463 CD1 LEU A 60 -6.436 -32.319 -1.560 1.00 0.00 C
465
+ ATOM 464 CD2 LEU A 60 -4.913 -30.346 -1.848 1.00 0.00 C
466
+ ATOM 465 N THR A 61 -6.548 -27.598 1.624 1.00 0.00 N
467
+ ATOM 466 CA THR A 61 -7.564 -26.661 2.090 1.00 0.00 C
468
+ ATOM 467 C THR A 61 -8.891 -26.904 1.378 1.00 0.00 C
469
+ ATOM 468 CB THR A 61 -7.121 -25.203 1.871 1.00 0.00 C
470
+ ATOM 469 O THR A 61 -8.924 -27.504 0.301 1.00 0.00 O
471
+ ATOM 470 CG2 THR A 61 -5.752 -24.944 2.491 1.00 0.00 C
472
+ ATOM 471 OG1 THR A 61 -7.054 -24.935 0.464 1.00 0.00 O
473
+ ATOM 472 N PRO A 62 -9.976 -26.390 1.912 1.00 0.00 N
474
+ ATOM 473 CA PRO A 62 -11.196 -26.297 1.106 1.00 0.00 C
475
+ ATOM 474 C PRO A 62 -11.032 -25.388 -0.110 1.00 0.00 C
476
+ ATOM 475 CB PRO A 62 -12.221 -25.719 2.085 1.00 0.00 C
477
+ ATOM 476 O PRO A 62 -10.047 -24.652 -0.206 1.00 0.00 O
478
+ ATOM 477 CG PRO A 62 -11.657 -26.000 3.440 1.00 0.00 C
479
+ ATOM 478 CD PRO A 62 -10.158 -25.969 3.348 1.00 0.00 C
480
+ ATOM 479 N LEU A 63 -11.952 -25.571 -1.052 1.00 0.00 N
481
+ ATOM 480 CA LEU A 63 -12.028 -24.600 -2.138 1.00 0.00 C
482
+ ATOM 481 C LEU A 63 -12.513 -23.248 -1.627 1.00 0.00 C
483
+ ATOM 482 CB LEU A 63 -12.959 -25.105 -3.243 1.00 0.00 C
484
+ ATOM 483 O LEU A 63 -13.610 -23.146 -1.075 1.00 0.00 O
485
+ ATOM 484 CG LEU A 63 -12.897 -24.357 -4.577 1.00 0.00 C
486
+ ATOM 485 CD1 LEU A 63 -11.548 -24.586 -5.250 1.00 0.00 C
487
+ ATOM 486 CD2 LEU A 63 -14.038 -24.795 -5.489 1.00 0.00 C
488
+ ATOM 487 N SER A 64 -11.672 -22.231 -1.843 1.00 0.00 N
489
+ ATOM 488 CA SER A 64 -11.972 -20.893 -1.341 1.00 0.00 C
490
+ ATOM 489 C SER A 64 -11.821 -19.845 -2.437 1.00 0.00 C
491
+ ATOM 490 CB SER A 64 -11.062 -20.546 -0.163 1.00 0.00 C
492
+ ATOM 491 O SER A 64 -11.439 -20.168 -3.565 1.00 0.00 O
493
+ ATOM 492 OG SER A 64 -11.227 -21.478 0.892 1.00 0.00 O
494
+ ATOM 493 N ARG A 65 -12.230 -18.630 -2.109 1.00 0.00 N
495
+ ATOM 494 CA ARG A 65 -12.082 -17.513 -3.037 1.00 0.00 C
496
+ ATOM 495 C ARG A 65 -10.964 -16.576 -2.592 1.00 0.00 C
497
+ ATOM 496 CB ARG A 65 -13.397 -16.739 -3.162 1.00 0.00 C
498
+ ATOM 497 O ARG A 65 -10.797 -16.324 -1.397 1.00 0.00 O
499
+ ATOM 498 CG ARG A 65 -14.492 -17.498 -3.893 1.00 0.00 C
500
+ ATOM 499 CD ARG A 65 -15.724 -16.634 -4.118 1.00 0.00 C
501
+ ATOM 500 NE ARG A 65 -16.789 -17.377 -4.786 1.00 0.00 N
502
+ ATOM 501 NH1 ARG A 65 -17.903 -15.501 -5.547 1.00 0.00 N
503
+ ATOM 502 NH2 ARG A 65 -18.714 -17.593 -6.020 1.00 0.00 N
504
+ ATOM 503 CZ ARG A 65 -17.800 -16.822 -5.449 1.00 0.00 C
505
+ ATOM 504 N LEU A 66 -10.249 -16.082 -3.583 1.00 0.00 N
506
+ ATOM 505 CA LEU A 66 -9.223 -15.084 -3.301 1.00 0.00 C
507
+ ATOM 506 C LEU A 66 -9.849 -13.784 -2.809 1.00 0.00 C
508
+ ATOM 507 CB LEU A 66 -8.379 -14.816 -4.551 1.00 0.00 C
509
+ ATOM 508 O LEU A 66 -10.988 -13.468 -3.158 1.00 0.00 O
510
+ ATOM 509 CG LEU A 66 -7.398 -15.918 -4.955 1.00 0.00 C
511
+ ATOM 510 CD1 LEU A 66 -6.715 -15.561 -6.272 1.00 0.00 C
512
+ ATOM 511 CD2 LEU A 66 -6.367 -16.146 -3.857 1.00 0.00 C
513
+ ATOM 512 N PRO A 67 -9.090 -13.059 -1.978 1.00 0.00 N
514
+ ATOM 513 CA PRO A 67 -9.576 -11.741 -1.564 1.00 0.00 C
515
+ ATOM 514 C PRO A 67 -9.703 -10.765 -2.731 1.00 0.00 C
516
+ ATOM 515 CB PRO A 67 -8.512 -11.269 -0.570 1.00 0.00 C
517
+ ATOM 516 O PRO A 67 -9.046 -10.939 -3.761 1.00 0.00 O
518
+ ATOM 517 CG PRO A 67 -7.272 -12.008 -0.958 1.00 0.00 C
519
+ ATOM 518 CD PRO A 67 -7.671 -13.319 -1.574 1.00 0.00 C
520
+ ATOM 519 N PHE A 68 -10.668 -9.885 -2.612 1.00 0.00 N
521
+ ATOM 520 CA PHE A 68 -10.865 -8.825 -3.593 1.00 0.00 C
522
+ ATOM 521 C PHE A 68 -10.799 -7.454 -2.931 1.00 0.00 C
523
+ ATOM 522 CB PHE A 68 -12.209 -8.998 -4.309 1.00 0.00 C
524
+ ATOM 523 O PHE A 68 -11.389 -7.243 -1.870 1.00 0.00 O
525
+ ATOM 524 CG PHE A 68 -12.482 -7.945 -5.350 1.00 0.00 C
526
+ ATOM 525 CD1 PHE A 68 -13.395 -6.925 -5.104 1.00 0.00 C
527
+ ATOM 526 CD2 PHE A 68 -11.827 -7.976 -6.574 1.00 0.00 C
528
+ ATOM 527 CE1 PHE A 68 -13.649 -5.950 -6.066 1.00 0.00 C
529
+ ATOM 528 CE2 PHE A 68 -12.076 -7.004 -7.539 1.00 0.00 C
530
+ ATOM 529 CZ PHE A 68 -12.989 -5.992 -7.284 1.00 0.00 C
531
+ ATOM 530 N GLY A 69 -10.082 -6.531 -3.515 1.00 0.00 N
532
+ ATOM 531 CA GLY A 69 -9.996 -5.152 -3.064 1.00 0.00 C
533
+ ATOM 532 C GLY A 69 -8.906 -4.928 -2.032 1.00 0.00 C
534
+ ATOM 533 O GLY A 69 -7.912 -5.655 -2.004 1.00 0.00 O
535
+ ATOM 534 N MET A 70 -8.990 -3.747 -1.397 1.00 0.00 N
536
+ ATOM 535 CA MET A 70 -7.967 -3.296 -0.458 1.00 0.00 C
537
+ ATOM 536 C MET A 70 -8.345 -3.659 0.975 1.00 0.00 C
538
+ ATOM 537 CB MET A 70 -7.755 -1.785 -0.577 1.00 0.00 C
539
+ ATOM 538 O MET A 70 -9.515 -3.915 1.266 1.00 0.00 O
540
+ ATOM 539 CG MET A 70 -7.234 -1.345 -1.935 1.00 0.00 C
541
+ ATOM 540 SD MET A 70 -6.619 0.384 -1.924 1.00 0.00 S
542
+ ATOM 541 CE MET A 70 -7.717 1.121 -3.166 1.00 0.00 C
543
+ ATOM 542 N ALA A 71 -7.369 -3.994 1.780 1.00 0.00 N
544
+ ATOM 543 CA ALA A 71 -7.567 -4.168 3.217 1.00 0.00 C
545
+ ATOM 544 C ALA A 71 -8.421 -3.042 3.792 1.00 0.00 C
546
+ ATOM 545 CB ALA A 71 -6.221 -4.231 3.936 1.00 0.00 C
547
+ ATOM 546 O ALA A 71 -8.297 -1.886 3.380 1.00 0.00 O
548
+ ATOM 547 N PRO A 72 -9.544 -3.496 4.400 1.00 0.00 N
549
+ ATOM 548 CA PRO A 72 -10.296 -2.409 5.030 1.00 0.00 C
550
+ ATOM 549 C PRO A 72 -9.402 -1.441 5.801 1.00 0.00 C
551
+ ATOM 550 CB PRO A 72 -11.249 -3.142 5.977 1.00 0.00 C
552
+ ATOM 551 O PRO A 72 -8.361 -1.842 6.328 1.00 0.00 O
553
+ ATOM 552 CG PRO A 72 -10.808 -4.569 5.934 1.00 0.00 C
554
+ ATOM 553 CD PRO A 72 -9.734 -4.705 4.895 1.00 0.00 C
555
+ ATOM 554 N GLY A 73 -9.420 -0.056 5.328 1.00 0.00 N
556
+ ATOM 555 CA GLY A 73 -8.673 0.939 6.080 1.00 0.00 C
557
+ ATOM 556 C GLY A 73 -8.838 0.799 7.582 1.00 0.00 C
558
+ ATOM 557 O GLY A 73 -9.555 -0.086 8.053 1.00 0.00 O
559
+ ATOM 558 N PRO A 74 -7.964 1.570 8.229 1.00 0.00 N
560
+ ATOM 559 CA PRO A 74 -8.114 1.637 9.684 1.00 0.00 C
561
+ ATOM 560 C PRO A 74 -9.484 2.157 10.113 1.00 0.00 C
562
+ ATOM 561 CB PRO A 74 -7.005 2.604 10.109 1.00 0.00 C
563
+ ATOM 562 O PRO A 74 -10.053 3.027 9.449 1.00 0.00 O
564
+ ATOM 563 CG PRO A 74 -6.621 3.319 8.854 1.00 0.00 C
565
+ ATOM 564 CD PRO A 74 -7.096 2.513 7.680 1.00 0.00 C
566
+ ATOM 565 N GLY A 75 -10.416 1.399 10.808 1.00 0.00 N
567
+ ATOM 566 CA GLY A 75 -11.715 1.725 11.376 1.00 0.00 C
568
+ ATOM 567 C GLY A 75 -12.573 0.503 11.642 1.00 0.00 C
569
+ ATOM 568 O GLY A 75 -12.152 -0.626 11.383 1.00 0.00 O
570
+ ATOM 569 N PRO A 76 -13.622 0.779 12.353 1.00 0.00 N
571
+ ATOM 570 CA PRO A 76 -14.388 -0.335 12.915 1.00 0.00 C
572
+ ATOM 571 C PRO A 76 -14.908 -1.293 11.845 1.00 0.00 C
573
+ ATOM 572 CB PRO A 76 -15.546 0.360 13.635 1.00 0.00 C
574
+ ATOM 573 O PRO A 76 -15.356 -2.396 12.163 1.00 0.00 O
575
+ ATOM 574 CG PRO A 76 -15.526 1.764 13.123 1.00 0.00 C
576
+ ATOM 575 CD PRO A 76 -14.188 2.022 12.491 1.00 0.00 C
577
+ ATOM 576 N GLN A 77 -15.472 -0.801 10.689 1.00 0.00 N
578
+ ATOM 577 CA GLN A 77 -16.266 -1.722 9.882 1.00 0.00 C
579
+ ATOM 578 C GLN A 77 -15.374 -2.603 9.014 1.00 0.00 C
580
+ ATOM 579 CB GLN A 77 -17.257 -0.952 9.008 1.00 0.00 C
581
+ ATOM 580 O GLN A 77 -14.701 -2.109 8.106 1.00 0.00 O
582
+ ATOM 581 CG GLN A 77 -18.511 -0.503 9.746 1.00 0.00 C
583
+ ATOM 582 CD GLN A 77 -19.587 0.018 8.813 1.00 0.00 C
584
+ ATOM 583 NE2 GLN A 77 -20.760 0.308 9.364 1.00 0.00 N
585
+ ATOM 584 OE1 GLN A 77 -19.365 0.161 7.606 1.00 0.00 O
586
+ ATOM 585 N PRO A 78 -14.906 -3.642 9.542 1.00 0.00 N
587
+ ATOM 586 CA PRO A 78 -14.358 -4.453 8.451 1.00 0.00 C
588
+ ATOM 587 C PRO A 78 -15.354 -4.663 7.314 1.00 0.00 C
589
+ ATOM 588 CB PRO A 78 -14.020 -5.781 9.135 1.00 0.00 C
590
+ ATOM 589 O PRO A 78 -16.447 -5.192 7.535 1.00 0.00 O
591
+ ATOM 590 CG PRO A 78 -14.726 -5.722 10.451 1.00 0.00 C
592
+ ATOM 591 CD PRO A 78 -15.187 -4.312 10.684 1.00 0.00 C
593
+ ATOM 592 N GLY A 79 -15.530 -3.672 6.439 1.00 0.00 N
594
+ ATOM 593 CA GLY A 79 -16.383 -4.117 5.348 1.00 0.00 C
595
+ ATOM 594 C GLY A 79 -16.156 -5.567 4.967 1.00 0.00 C
596
+ ATOM 595 O GLY A 79 -15.202 -6.195 5.431 1.00 0.00 O
597
+ ATOM 596 N PRO A 80 -17.313 -6.181 4.668 1.00 0.00 N
598
+ ATOM 597 CA PRO A 80 -17.093 -7.563 4.236 1.00 0.00 C
599
+ ATOM 598 C PRO A 80 -15.893 -7.706 3.302 1.00 0.00 C
600
+ ATOM 599 CB PRO A 80 -18.394 -7.917 3.511 1.00 0.00 C
601
+ ATOM 600 O PRO A 80 -15.626 -6.813 2.495 1.00 0.00 O
602
+ ATOM 601 CG PRO A 80 -19.091 -6.610 3.315 1.00 0.00 C
603
+ ATOM 602 CD PRO A 80 -18.421 -5.579 4.177 1.00 0.00 C
604
+ ATOM 603 N LEU A 81 -15.060 -8.521 3.735 1.00 0.00 N
605
+ ATOM 604 CA LEU A 81 -14.006 -8.887 2.796 1.00 0.00 C
606
+ ATOM 605 C LEU A 81 -14.587 -9.184 1.417 1.00 0.00 C
607
+ ATOM 606 CB LEU A 81 -13.230 -10.103 3.308 1.00 0.00 C
608
+ ATOM 607 O LEU A 81 -15.436 -10.067 1.274 1.00 0.00 O
609
+ ATOM 608 CG LEU A 81 -12.150 -9.827 4.356 1.00 0.00 C
610
+ ATOM 609 CD1 LEU A 81 -11.986 -11.030 5.278 1.00 0.00 C
611
+ ATOM 610 CD2 LEU A 81 -10.828 -9.478 3.682 1.00 0.00 C
612
+ ATOM 611 N ARG A 82 -14.382 -8.319 0.531 1.00 0.00 N
613
+ ATOM 612 CA ARG A 82 -14.788 -8.617 -0.839 1.00 0.00 C
614
+ ATOM 613 C ARG A 82 -13.984 -9.782 -1.407 1.00 0.00 C
615
+ ATOM 614 CB ARG A 82 -14.621 -7.383 -1.729 1.00 0.00 C
616
+ ATOM 615 O ARG A 82 -12.763 -9.836 -1.251 1.00 0.00 O
617
+ ATOM 616 CG ARG A 82 -15.546 -6.232 -1.366 1.00 0.00 C
618
+ ATOM 617 CD ARG A 82 -15.394 -5.062 -2.327 1.00 0.00 C
619
+ ATOM 618 NE ARG A 82 -16.265 -3.948 -1.962 1.00 0.00 N
620
+ ATOM 619 NH1 ARG A 82 -15.760 -2.673 -3.821 1.00 0.00 N
621
+ ATOM 620 NH2 ARG A 82 -17.238 -1.889 -2.255 1.00 0.00 N
622
+ ATOM 621 CZ ARG A 82 -16.419 -2.839 -2.680 1.00 0.00 C
623
+ ATOM 622 N GLU A 83 -14.721 -10.813 -1.748 1.00 0.00 N
624
+ ATOM 623 CA GLU A 83 -14.101 -11.972 -2.383 1.00 0.00 C
625
+ ATOM 624 C GLU A 83 -14.113 -11.840 -3.904 1.00 0.00 C
626
+ ATOM 625 CB GLU A 83 -14.811 -13.261 -1.962 1.00 0.00 C
627
+ ATOM 626 O GLU A 83 -15.084 -11.347 -4.482 1.00 0.00 O
628
+ ATOM 627 CG GLU A 83 -14.666 -13.588 -0.483 1.00 0.00 C
629
+ ATOM 628 CD GLU A 83 -15.310 -14.908 -0.094 1.00 0.00 C
630
+ ATOM 629 OE1 GLU A 83 -14.931 -15.485 0.950 1.00 0.00 O
631
+ ATOM 630 OE2 GLU A 83 -16.201 -15.371 -0.841 1.00 0.00 O
632
+ ATOM 631 N SER A 84 -13.057 -12.236 -4.458 1.00 0.00 N
633
+ ATOM 632 CA SER A 84 -12.987 -12.281 -5.916 1.00 0.00 C
634
+ ATOM 633 C SER A 84 -13.772 -13.466 -6.469 1.00 0.00 C
635
+ ATOM 634 CB SER A 84 -11.533 -12.361 -6.381 1.00 0.00 C
636
+ ATOM 635 O SER A 84 -14.263 -14.302 -5.709 1.00 0.00 O
637
+ ATOM 636 OG SER A 84 -11.096 -13.707 -6.439 1.00 0.00 O
638
+ ATOM 637 N ILE A 85 -13.896 -13.444 -7.817 1.00 0.00 N
639
+ ATOM 638 CA ILE A 85 -14.509 -14.586 -8.486 1.00 0.00 C
640
+ ATOM 639 C ILE A 85 -13.474 -15.694 -8.668 1.00 0.00 C
641
+ ATOM 640 CB ILE A 85 -15.110 -14.185 -9.852 1.00 0.00 C
642
+ ATOM 641 O ILE A 85 -13.822 -16.829 -9.002 1.00 0.00 O
643
+ ATOM 642 CG1 ILE A 85 -14.015 -13.651 -10.782 1.00 0.00 C
644
+ ATOM 643 CG2 ILE A 85 -16.225 -13.152 -9.669 1.00 0.00 C
645
+ ATOM 644 CD1 ILE A 85 -14.450 -13.508 -12.234 1.00 0.00 C
646
+ ATOM 645 N VAL A 86 -12.270 -15.421 -8.361 1.00 0.00 N
647
+ ATOM 646 CA VAL A 86 -11.192 -16.383 -8.563 1.00 0.00 C
648
+ ATOM 647 C VAL A 86 -11.126 -17.341 -7.376 1.00 0.00 C
649
+ ATOM 648 CB VAL A 86 -9.831 -15.678 -8.757 1.00 0.00 C
650
+ ATOM 649 O VAL A 86 -10.964 -16.910 -6.231 1.00 0.00 O
651
+ ATOM 650 CG1 VAL A 86 -8.721 -16.702 -8.990 1.00 0.00 C
652
+ ATOM 651 CG2 VAL A 86 -9.902 -14.690 -9.919 1.00 0.00 C
653
+ ATOM 652 N CYS A 87 -11.213 -18.598 -7.678 1.00 0.00 N
654
+ ATOM 653 CA CYS A 87 -11.124 -19.629 -6.651 1.00 0.00 C
655
+ ATOM 654 C CYS A 87 -9.702 -20.167 -6.539 1.00 0.00 C
656
+ ATOM 655 CB CYS A 87 -12.090 -20.773 -6.954 1.00 0.00 C
657
+ ATOM 656 O CYS A 87 -8.894 -19.994 -7.452 1.00 0.00 O
658
+ ATOM 657 SG CYS A 87 -13.831 -20.303 -6.855 1.00 0.00 S
659
+ ATOM 658 N TYR A 88 -9.450 -20.813 -5.335 1.00 0.00 N
660
+ ATOM 659 CA TYR A 88 -8.153 -21.445 -5.116 1.00 0.00 C
661
+ ATOM 660 C TYR A 88 -8.261 -22.574 -4.099 1.00 0.00 C
662
+ ATOM 661 CB TYR A 88 -7.124 -20.413 -4.645 1.00 0.00 C
663
+ ATOM 662 O TYR A 88 -9.240 -22.654 -3.352 1.00 0.00 O
664
+ ATOM 663 CG TYR A 88 -7.261 -20.041 -3.188 1.00 0.00 C
665
+ ATOM 664 CD1 TYR A 88 -8.155 -19.053 -2.783 1.00 0.00 C
666
+ ATOM 665 CD2 TYR A 88 -6.498 -20.678 -2.215 1.00 0.00 C
667
+ ATOM 666 CE1 TYR A 88 -8.283 -18.705 -1.442 1.00 0.00 C
668
+ ATOM 667 CE2 TYR A 88 -6.618 -20.338 -0.871 1.00 0.00 C
669
+ ATOM 668 OH TYR A 88 -7.635 -19.013 0.834 1.00 0.00 O
670
+ ATOM 669 CZ TYR A 88 -7.512 -19.353 -0.495 1.00 0.00 C
671
+ ATOM 670 N PHE A 89 -7.296 -23.463 -4.049 1.00 0.00 N
672
+ ATOM 671 CA PHE A 89 -6.974 -24.349 -2.937 1.00 0.00 C
673
+ ATOM 672 C PHE A 89 -5.466 -24.512 -2.793 1.00 0.00 C
674
+ ATOM 673 CB PHE A 89 -7.634 -25.718 -3.131 1.00 0.00 C
675
+ ATOM 674 O PHE A 89 -4.709 -24.145 -3.693 1.00 0.00 O
676
+ ATOM 675 CG PHE A 89 -7.032 -26.529 -4.246 1.00 0.00 C
677
+ ATOM 676 CD1 PHE A 89 -7.465 -26.363 -5.557 1.00 0.00 C
678
+ ATOM 677 CD2 PHE A 89 -6.033 -27.458 -3.984 1.00 0.00 C
679
+ ATOM 678 CE1 PHE A 89 -6.909 -27.113 -6.591 1.00 0.00 C
680
+ ATOM 679 CE2 PHE A 89 -5.474 -28.211 -5.013 1.00 0.00 C
681
+ ATOM 680 CZ PHE A 89 -5.914 -28.038 -6.315 1.00 0.00 C
682
+ ATOM 681 N MET A 90 -5.103 -24.961 -1.658 1.00 0.00 N
683
+ ATOM 682 CA MET A 90 -3.697 -25.247 -1.387 1.00 0.00 C
684
+ ATOM 683 C MET A 90 -3.500 -26.715 -1.026 1.00 0.00 C
685
+ ATOM 684 CB MET A 90 -3.175 -24.356 -0.259 1.00 0.00 C
686
+ ATOM 685 O MET A 90 -4.320 -27.299 -0.314 1.00 0.00 O
687
+ ATOM 686 CG MET A 90 -3.029 -22.894 -0.649 1.00 0.00 C
688
+ ATOM 687 SD MET A 90 -2.303 -21.876 0.693 1.00 0.00 S
689
+ ATOM 688 CE MET A 90 -0.663 -22.642 0.823 1.00 0.00 C
690
+ ATOM 689 N VAL A 91 -2.413 -27.233 -1.518 1.00 0.00 N
691
+ ATOM 690 CA VAL A 91 -1.944 -28.562 -1.140 1.00 0.00 C
692
+ ATOM 691 C VAL A 91 -0.719 -28.441 -0.235 1.00 0.00 C
693
+ ATOM 692 CB VAL A 91 -1.606 -29.420 -2.380 1.00 0.00 C
694
+ ATOM 693 O VAL A 91 0.301 -27.877 -0.635 1.00 0.00 O
695
+ ATOM 694 CG1 VAL A 91 -1.334 -30.868 -1.978 1.00 0.00 C
696
+ ATOM 695 CG2 VAL A 91 -2.741 -29.349 -3.401 1.00 0.00 C
697
+ ATOM 696 N PHE A 92 -0.735 -28.958 0.964 1.00 0.00 N
698
+ ATOM 697 CA PHE A 92 0.398 -28.963 1.881 1.00 0.00 C
699
+ ATOM 698 C PHE A 92 1.234 -30.225 1.702 1.00 0.00 C
700
+ ATOM 699 CB PHE A 92 -0.083 -28.852 3.331 1.00 0.00 C
701
+ ATOM 700 O PHE A 92 0.692 -31.332 1.650 1.00 0.00 O
702
+ ATOM 701 CG PHE A 92 -0.759 -27.545 3.649 1.00 0.00 C
703
+ ATOM 702 CD1 PHE A 92 -0.045 -26.495 4.212 1.00 0.00 C
704
+ ATOM 703 CD2 PHE A 92 -2.111 -27.368 3.383 1.00 0.00 C
705
+ ATOM 704 CE1 PHE A 92 -0.669 -25.286 4.507 1.00 0.00 C
706
+ ATOM 705 CE2 PHE A 92 -2.741 -26.161 3.674 1.00 0.00 C
707
+ ATOM 706 CZ PHE A 92 -2.019 -25.123 4.237 1.00 0.00 C
708
+ ATOM 707 N LEU A 93 2.497 -30.007 1.646 1.00 0.00 N
709
+ ATOM 708 CA LEU A 93 3.460 -31.078 1.418 1.00 0.00 C
710
+ ATOM 709 C LEU A 93 4.653 -30.945 2.359 1.00 0.00 C
711
+ ATOM 710 CB LEU A 93 3.939 -31.069 -0.036 1.00 0.00 C
712
+ ATOM 711 O LEU A 93 4.899 -29.869 2.908 1.00 0.00 O
713
+ ATOM 712 CG LEU A 93 2.863 -31.263 -1.105 1.00 0.00 C
714
+ ATOM 713 CD1 LEU A 93 3.380 -30.810 -2.467 1.00 0.00 C
715
+ ATOM 714 CD2 LEU A 93 2.415 -32.719 -1.156 1.00 0.00 C
716
+ ATOM 715 N GLN A 94 5.395 -32.011 2.489 1.00 0.00 N
717
+ ATOM 716 CA GLN A 94 6.430 -32.063 3.517 1.00 0.00 C
718
+ ATOM 717 C GLN A 94 7.788 -31.662 2.950 1.00 0.00 C
719
+ ATOM 718 CB GLN A 94 6.507 -33.462 4.129 1.00 0.00 C
720
+ ATOM 719 O GLN A 94 8.727 -31.397 3.704 1.00 0.00 O
721
+ ATOM 720 CG GLN A 94 5.304 -33.827 4.986 1.00 0.00 C
722
+ ATOM 721 CD GLN A 94 5.359 -35.253 5.501 1.00 0.00 C
723
+ ATOM 722 NE2 GLN A 94 5.040 -35.436 6.777 1.00 0.00 N
724
+ ATOM 723 OE1 GLN A 94 5.685 -36.184 4.756 1.00 0.00 O
725
+ ATOM 724 N THR A 95 7.966 -31.668 1.658 1.00 0.00 N
726
+ ATOM 725 CA THR A 95 9.236 -31.257 1.070 1.00 0.00 C
727
+ ATOM 726 C THR A 95 9.007 -30.291 -0.089 1.00 0.00 C
728
+ ATOM 727 CB THR A 95 10.041 -32.473 0.575 1.00 0.00 C
729
+ ATOM 728 O THR A 95 8.038 -30.429 -0.838 1.00 0.00 O
730
+ ATOM 729 CG2 THR A 95 10.117 -33.555 1.647 1.00 0.00 C
731
+ ATOM 730 OG1 THR A 95 9.410 -33.015 -0.591 1.00 0.00 O
732
+ ATOM 731 N HIS A 96 9.936 -29.367 -0.244 1.00 0.00 N
733
+ ATOM 732 CA HIS A 96 9.878 -28.400 -1.335 1.00 0.00 C
734
+ ATOM 733 C HIS A 96 10.062 -29.082 -2.686 1.00 0.00 C
735
+ ATOM 734 CB HIS A 96 10.937 -27.313 -1.145 1.00 0.00 C
736
+ ATOM 735 O HIS A 96 9.424 -28.701 -3.671 1.00 0.00 O
737
+ ATOM 736 CG HIS A 96 10.488 -26.181 -0.277 1.00 0.00 C
738
+ ATOM 737 CD2 HIS A 96 10.718 -25.918 1.030 1.00 0.00 C
739
+ ATOM 738 ND1 HIS A 96 9.695 -25.156 -0.744 1.00 0.00 N
740
+ ATOM 739 CE1 HIS A 96 9.459 -24.306 0.242 1.00 0.00 C
741
+ ATOM 740 NE2 HIS A 96 10.068 -24.746 1.330 1.00 0.00 N
742
+ ATOM 741 N ILE A 97 10.893 -30.060 -2.654 1.00 0.00 N
743
+ ATOM 742 CA ILE A 97 11.188 -30.730 -3.916 1.00 0.00 C
744
+ ATOM 743 C ILE A 97 9.928 -31.416 -4.443 1.00 0.00 C
745
+ ATOM 744 CB ILE A 97 12.330 -31.758 -3.757 1.00 0.00 C
746
+ ATOM 745 O ILE A 97 9.614 -31.322 -5.631 1.00 0.00 O
747
+ ATOM 746 CG1 ILE A 97 12.841 -32.206 -5.132 1.00 0.00 C
748
+ ATOM 747 CG2 ILE A 97 11.865 -32.959 -2.927 1.00 0.00 C
749
+ ATOM 748 CD1 ILE A 97 14.246 -32.792 -5.108 1.00 0.00 C
750
+ ATOM 749 N PHE A 98 9.179 -32.036 -3.616 1.00 0.00 N
751
+ ATOM 750 CA PHE A 98 7.956 -32.688 -4.067 1.00 0.00 C
752
+ ATOM 751 C PHE A 98 6.900 -31.656 -4.444 1.00 0.00 C
753
+ ATOM 752 CB PHE A 98 7.412 -33.623 -2.982 1.00 0.00 C
754
+ ATOM 753 O PHE A 98 6.115 -31.872 -5.371 1.00 0.00 O
755
+ ATOM 754 CG PHE A 98 6.254 -34.471 -3.435 1.00 0.00 C
756
+ ATOM 755 CD1 PHE A 98 5.096 -34.553 -2.674 1.00 0.00 C
757
+ ATOM 756 CD2 PHE A 98 6.327 -35.186 -4.623 1.00 0.00 C
758
+ ATOM 757 CE1 PHE A 98 4.022 -35.337 -3.091 1.00 0.00 C
759
+ ATOM 758 CE2 PHE A 98 5.258 -35.972 -5.046 1.00 0.00 C
760
+ ATOM 759 CZ PHE A 98 4.108 -36.047 -4.279 1.00 0.00 C
761
+ ATOM 760 N ALA A 99 6.917 -30.573 -3.771 1.00 0.00 N
762
+ ATOM 761 CA ALA A 99 5.999 -29.497 -4.135 1.00 0.00 C
763
+ ATOM 762 C ALA A 99 6.258 -29.014 -5.560 1.00 0.00 C
764
+ ATOM 763 CB ALA A 99 6.125 -28.336 -3.151 1.00 0.00 C
765
+ ATOM 764 O ALA A 99 5.318 -28.796 -6.328 1.00 0.00 O
766
+ ATOM 765 N GLU A 100 7.502 -28.884 -5.911 1.00 0.00 N
767
+ ATOM 766 CA GLU A 100 7.857 -28.488 -7.270 1.00 0.00 C
768
+ ATOM 767 C GLU A 100 7.445 -29.554 -8.282 1.00 0.00 C
769
+ ATOM 768 CB GLU A 100 9.359 -28.214 -7.376 1.00 0.00 C
770
+ ATOM 769 O GLU A 100 6.942 -29.233 -9.360 1.00 0.00 O
771
+ ATOM 770 CG GLU A 100 9.801 -26.933 -6.683 1.00 0.00 C
772
+ ATOM 771 CD GLU A 100 9.267 -25.675 -7.350 1.00 0.00 C
773
+ ATOM 772 OE1 GLU A 100 9.397 -24.576 -6.764 1.00 0.00 O
774
+ ATOM 773 OE2 GLU A 100 8.714 -25.790 -8.466 1.00 0.00 O
775
+ ATOM 774 N VAL A 101 7.639 -30.748 -7.918 1.00 0.00 N
776
+ ATOM 775 CA VAL A 101 7.244 -31.849 -8.790 1.00 0.00 C
777
+ ATOM 776 C VAL A 101 5.731 -31.831 -8.993 1.00 0.00 C
778
+ ATOM 777 CB VAL A 101 7.688 -33.214 -8.215 1.00 0.00 C
779
+ ATOM 778 O VAL A 101 5.248 -31.978 -10.119 1.00 0.00 O
780
+ ATOM 779 CG1 VAL A 101 7.042 -34.362 -8.989 1.00 0.00 C
781
+ ATOM 780 CG2 VAL A 101 9.210 -33.335 -8.246 1.00 0.00 C
782
+ ATOM 781 N LEU A 102 4.965 -31.673 -7.891 1.00 0.00 N
783
+ ATOM 782 CA LEU A 102 3.511 -31.623 -7.998 1.00 0.00 C
784
+ ATOM 783 C LEU A 102 3.068 -30.423 -8.829 1.00 0.00 C
785
+ ATOM 784 CB LEU A 102 2.873 -31.560 -6.608 1.00 0.00 C
786
+ ATOM 785 O LEU A 102 2.166 -30.537 -9.660 1.00 0.00 O
787
+ ATOM 786 CG LEU A 102 1.354 -31.386 -6.567 1.00 0.00 C
788
+ ATOM 787 CD1 LEU A 102 0.668 -32.532 -7.303 1.00 0.00 C
789
+ ATOM 788 CD2 LEU A 102 0.864 -31.301 -5.125 1.00 0.00 C
790
+ ATOM 789 N LYS A 103 3.652 -29.304 -8.594 1.00 0.00 N
791
+ ATOM 790 CA LYS A 103 3.363 -28.124 -9.404 1.00 0.00 C
792
+ ATOM 791 C LYS A 103 3.514 -28.427 -10.891 1.00 0.00 C
793
+ ATOM 792 CB LYS A 103 4.278 -26.965 -9.008 1.00 0.00 C
794
+ ATOM 793 O LYS A 103 2.609 -28.153 -11.681 1.00 0.00 O
795
+ ATOM 794 CG LYS A 103 4.112 -25.722 -9.871 1.00 0.00 C
796
+ ATOM 795 CD LYS A 103 5.268 -24.749 -9.679 1.00 0.00 C
797
+ ATOM 796 CE LYS A 103 6.536 -25.245 -10.361 1.00 0.00 C
798
+ ATOM 797 NZ LYS A 103 7.629 -24.228 -10.306 1.00 0.00 N
799
+ ATOM 798 N ASP A 104 4.588 -28.995 -11.263 1.00 0.00 N
800
+ ATOM 799 CA ASP A 104 4.850 -29.282 -12.671 1.00 0.00 C
801
+ ATOM 800 C ASP A 104 3.874 -30.326 -13.209 1.00 0.00 C
802
+ ATOM 801 CB ASP A 104 6.290 -29.760 -12.863 1.00 0.00 C
803
+ ATOM 802 O ASP A 104 3.393 -30.211 -14.339 1.00 0.00 O
804
+ ATOM 803 CG ASP A 104 7.312 -28.651 -12.684 1.00 0.00 C
805
+ ATOM 804 OD1 ASP A 104 6.935 -27.461 -12.731 1.00 0.00 O
806
+ ATOM 805 OD2 ASP A 104 8.506 -28.971 -12.498 1.00 0.00 O
807
+ ATOM 806 N ALA A 105 3.568 -31.288 -12.406 1.00 0.00 N
808
+ ATOM 807 CA ALA A 105 2.609 -32.313 -12.808 1.00 0.00 C
809
+ ATOM 808 C ALA A 105 1.230 -31.707 -13.053 1.00 0.00 C
810
+ ATOM 809 CB ALA A 105 2.525 -33.408 -11.749 1.00 0.00 C
811
+ ATOM 810 O ALA A 105 0.570 -32.030 -14.043 1.00 0.00 O
812
+ ATOM 811 N ILE A 106 0.803 -30.833 -12.120 1.00 0.00 N
813
+ ATOM 812 CA ILE A 106 -0.491 -30.179 -12.282 1.00 0.00 C
814
+ ATOM 813 C ILE A 106 -0.474 -29.301 -13.530 1.00 0.00 C
815
+ ATOM 814 CB ILE A 106 -0.857 -29.337 -11.039 1.00 0.00 C
816
+ ATOM 815 O ILE A 106 -1.411 -29.332 -14.332 1.00 0.00 O
817
+ ATOM 816 CG1 ILE A 106 -1.196 -30.250 -9.855 1.00 0.00 C
818
+ ATOM 817 CG2 ILE A 106 -2.021 -28.391 -11.352 1.00 0.00 C
819
+ ATOM 818 CD1 ILE A 106 -1.401 -29.510 -8.541 1.00 0.00 C
820
+ ATOM 819 N LYS A 107 0.563 -28.584 -13.760 1.00 0.00 N
821
+ ATOM 820 CA LYS A 107 0.694 -27.755 -14.954 1.00 0.00 C
822
+ ATOM 821 C LYS A 107 0.610 -28.599 -16.223 1.00 0.00 C
823
+ ATOM 822 CB LYS A 107 2.012 -26.979 -14.927 1.00 0.00 C
824
+ ATOM 823 O LYS A 107 -0.152 -28.281 -17.138 1.00 0.00 O
825
+ ATOM 824 CG LYS A 107 2.005 -25.778 -13.993 1.00 0.00 C
826
+ ATOM 825 CD LYS A 107 3.344 -25.052 -14.006 1.00 0.00 C
827
+ ATOM 826 CE LYS A 107 3.504 -24.193 -15.252 1.00 0.00 C
828
+ ATOM 827 NZ LYS A 107 4.725 -23.336 -15.182 1.00 0.00 N
829
+ ATOM 828 N ASP A 108 1.330 -29.656 -16.271 1.00 0.00 N
830
+ ATOM 829 CA ASP A 108 1.315 -30.537 -17.434 1.00 0.00 C
831
+ ATOM 830 C ASP A 108 -0.079 -31.117 -17.667 1.00 0.00 C
832
+ ATOM 831 CB ASP A 108 2.333 -31.667 -17.264 1.00 0.00 C
833
+ ATOM 832 O ASP A 108 -0.523 -31.235 -18.810 1.00 0.00 O
834
+ ATOM 833 CG ASP A 108 3.765 -31.214 -17.487 1.00 0.00 C
835
+ ATOM 834 OD1 ASP A 108 3.981 -30.052 -17.890 1.00 0.00 O
836
+ ATOM 835 OD2 ASP A 108 4.686 -32.030 -17.262 1.00 0.00 O
837
+ ATOM 836 N LEU A 109 -0.701 -31.473 -16.590 1.00 0.00 N
838
+ ATOM 837 CA LEU A 109 -2.027 -32.075 -16.682 1.00 0.00 C
839
+ ATOM 838 C LEU A 109 -3.038 -31.080 -17.241 1.00 0.00 C
840
+ ATOM 839 CB LEU A 109 -2.486 -32.572 -15.308 1.00 0.00 C
841
+ ATOM 840 O LEU A 109 -3.813 -31.415 -18.139 1.00 0.00 O
842
+ ATOM 841 CG LEU A 109 -3.834 -33.293 -15.264 1.00 0.00 C
843
+ ATOM 842 CD1 LEU A 109 -3.730 -34.653 -15.947 1.00 0.00 C
844
+ ATOM 843 CD2 LEU A 109 -4.312 -33.448 -13.825 1.00 0.00 C
845
+ ATOM 844 N VAL A 110 -3.029 -29.863 -16.733 1.00 0.00 N
846
+ ATOM 845 CA VAL A 110 -4.109 -28.930 -17.038 1.00 0.00 C
847
+ ATOM 846 C VAL A 110 -3.837 -28.245 -18.375 1.00 0.00 C
848
+ ATOM 847 CB VAL A 110 -4.277 -27.873 -15.923 1.00 0.00 C
849
+ ATOM 848 O VAL A 110 -4.770 -27.846 -19.077 1.00 0.00 O
850
+ ATOM 849 CG1 VAL A 110 -4.633 -28.541 -14.596 1.00 0.00 C
851
+ ATOM 850 CG2 VAL A 110 -3.005 -27.040 -15.782 1.00 0.00 C
852
+ ATOM 851 N MET A 111 -2.607 -28.133 -18.801 1.00 0.00 N
853
+ ATOM 852 CA MET A 111 -2.246 -27.434 -20.031 1.00 0.00 C
854
+ ATOM 853 C MET A 111 -2.773 -28.178 -21.254 1.00 0.00 C
855
+ ATOM 854 CB MET A 111 -0.729 -27.270 -20.131 1.00 0.00 C
856
+ ATOM 855 O MET A 111 -2.948 -27.583 -22.319 1.00 0.00 O
857
+ ATOM 856 CG MET A 111 -0.184 -26.101 -19.326 1.00 0.00 C
858
+ ATOM 857 SD MET A 111 1.541 -25.675 -19.785 1.00 0.00 S
859
+ ATOM 858 CE MET A 111 2.366 -27.250 -19.423 1.00 0.00 C
860
+ ATOM 859 N THR A 112 -3.018 -29.447 -21.175 1.00 0.00 N
861
+ ATOM 860 CA THR A 112 -3.500 -30.268 -22.280 1.00 0.00 C
862
+ ATOM 861 C THR A 112 -5.020 -30.186 -22.392 1.00 0.00 C
863
+ ATOM 862 CB THR A 112 -3.074 -31.738 -22.111 1.00 0.00 C
864
+ ATOM 863 O THR A 112 -5.609 -30.735 -23.325 1.00 0.00 O
865
+ ATOM 864 CG2 THR A 112 -1.558 -31.861 -21.985 1.00 0.00 C
866
+ ATOM 865 OG1 THR A 112 -3.686 -32.274 -20.931 1.00 0.00 O
867
+ ATOM 866 N LYS A 113 -5.667 -29.526 -21.419 1.00 0.00 N
868
+ ATOM 867 CA LYS A 113 -7.124 -29.429 -21.383 1.00 0.00 C
869
+ ATOM 868 C LYS A 113 -7.604 -28.119 -22.002 1.00 0.00 C
870
+ ATOM 869 CB LYS A 113 -7.633 -29.547 -19.946 1.00 0.00 C
871
+ ATOM 870 O LYS A 113 -6.848 -27.148 -22.074 1.00 0.00 O
872
+ ATOM 871 CG LYS A 113 -7.168 -30.803 -19.225 1.00 0.00 C
873
+ ATOM 872 CD LYS A 113 -7.693 -32.063 -19.902 1.00 0.00 C
874
+ ATOM 873 CE LYS A 113 -7.245 -33.321 -19.169 1.00 0.00 C
875
+ ATOM 874 NZ LYS A 113 -7.674 -34.560 -19.883 1.00 0.00 N
876
+ ATOM 875 N PRO A 114 -8.864 -28.150 -22.535 1.00 0.00 N
877
+ ATOM 876 CA PRO A 114 -9.392 -26.885 -23.053 1.00 0.00 C
878
+ ATOM 877 C PRO A 114 -9.706 -25.879 -21.947 1.00 0.00 C
879
+ ATOM 878 CB PRO A 114 -10.670 -27.309 -23.782 1.00 0.00 C
880
+ ATOM 879 O PRO A 114 -9.796 -26.253 -20.774 1.00 0.00 O
881
+ ATOM 880 CG PRO A 114 -11.105 -28.561 -23.093 1.00 0.00 C
882
+ ATOM 881 CD PRO A 114 -9.883 -29.302 -22.630 1.00 0.00 C
883
+ ATOM 882 N ALA A 115 -9.953 -24.596 -22.353 1.00 0.00 N
884
+ ATOM 883 CA ALA A 115 -10.459 -23.604 -21.408 1.00 0.00 C
885
+ ATOM 884 C ALA A 115 -11.834 -24.003 -20.879 1.00 0.00 C
886
+ ATOM 885 CB ALA A 115 -10.525 -22.227 -22.065 1.00 0.00 C
887
+ ATOM 886 O ALA A 115 -12.642 -24.582 -21.607 1.00 0.00 O
888
+ ATOM 887 N PRO A 116 -11.955 -23.580 -19.543 1.00 0.00 N
889
+ ATOM 888 CA PRO A 116 -11.184 -22.732 -18.632 1.00 0.00 C
890
+ ATOM 889 C PRO A 116 -10.160 -23.518 -17.817 1.00 0.00 C
891
+ ATOM 890 CB PRO A 116 -12.257 -22.125 -17.723 1.00 0.00 C
892
+ ATOM 891 O PRO A 116 -9.426 -22.936 -17.013 1.00 0.00 O
893
+ ATOM 892 CG PRO A 116 -13.322 -23.170 -17.640 1.00 0.00 C
894
+ ATOM 893 CD PRO A 116 -13.420 -23.857 -18.972 1.00 0.00 C
895
+ ATOM 894 N THR A 117 -10.062 -24.859 -17.982 1.00 0.00 N
896
+ ATOM 895 CA THR A 117 -9.182 -25.694 -17.171 1.00 0.00 C
897
+ ATOM 896 C THR A 117 -7.720 -25.326 -17.408 1.00 0.00 C
898
+ ATOM 897 CB THR A 117 -9.393 -27.188 -17.475 1.00 0.00 C
899
+ ATOM 898 O THR A 117 -6.932 -25.253 -16.463 1.00 0.00 O
900
+ ATOM 899 CG2 THR A 117 -8.554 -28.061 -16.550 1.00 0.00 C
901
+ ATOM 900 OG1 THR A 117 -10.777 -27.515 -17.296 1.00 0.00 O
902
+ ATOM 901 N CYS A 118 -7.381 -25.005 -18.650 1.00 0.00 N
903
+ ATOM 902 CA CYS A 118 -5.998 -24.694 -18.995 1.00 0.00 C
904
+ ATOM 903 C CYS A 118 -5.582 -23.344 -18.423 1.00 0.00 C
905
+ ATOM 904 CB CYS A 118 -5.812 -24.694 -20.513 1.00 0.00 C
906
+ ATOM 905 O CYS A 118 -4.402 -22.990 -18.451 1.00 0.00 O
907
+ ATOM 906 SG CYS A 118 -6.792 -23.440 -21.366 1.00 0.00 S
908
+ ATOM 907 N ASN A 119 -6.517 -22.524 -17.903 1.00 0.00 N
909
+ ATOM 908 CA ASN A 119 -6.230 -21.220 -17.316 1.00 0.00 C
910
+ ATOM 909 C ASN A 119 -5.858 -21.339 -15.840 1.00 0.00 C
911
+ ATOM 910 CB ASN A 119 -7.425 -20.279 -17.486 1.00 0.00 C
912
+ ATOM 911 O ASN A 119 -5.588 -20.335 -15.180 1.00 0.00 O
913
+ ATOM 912 CG ASN A 119 -7.680 -19.917 -18.936 1.00 0.00 C
914
+ ATOM 913 ND2 ASN A 119 -8.906 -19.508 -19.238 1.00 0.00 N
915
+ ATOM 914 OD1 ASN A 119 -6.782 -20.005 -19.777 1.00 0.00 O
916
+ ATOM 915 N ILE A 120 -5.894 -22.527 -15.357 1.00 0.00 N
917
+ ATOM 916 CA ILE A 120 -5.479 -22.760 -13.979 1.00 0.00 C
918
+ ATOM 917 C ILE A 120 -3.998 -22.425 -13.821 1.00 0.00 C
919
+ ATOM 918 CB ILE A 120 -5.747 -24.219 -13.547 1.00 0.00 C
920
+ ATOM 919 O ILE A 120 -3.181 -22.780 -14.673 1.00 0.00 O
921
+ ATOM 920 CG1 ILE A 120 -7.253 -24.465 -13.402 1.00 0.00 C
922
+ ATOM 921 CG2 ILE A 120 -5.011 -24.541 -12.243 1.00 0.00 C
923
+ ATOM 922 CD1 ILE A 120 -7.626 -25.931 -13.226 1.00 0.00 C
924
+ ATOM 923 N ARG A 121 -3.679 -21.738 -12.729 1.00 0.00 N
925
+ ATOM 924 CA ARG A 121 -2.317 -21.363 -12.361 1.00 0.00 C
926
+ ATOM 925 C ARG A 121 -1.874 -22.086 -11.093 1.00 0.00 C
927
+ ATOM 926 CB ARG A 121 -2.211 -19.849 -12.165 1.00 0.00 C
928
+ ATOM 927 O ARG A 121 -2.699 -22.410 -10.237 1.00 0.00 O
929
+ ATOM 928 CG ARG A 121 -2.579 -19.040 -13.399 1.00 0.00 C
930
+ ATOM 929 CD ARG A 121 -2.288 -17.559 -13.210 1.00 0.00 C
931
+ ATOM 930 NE ARG A 121 -2.660 -16.781 -14.389 1.00 0.00 N
932
+ ATOM 931 NH1 ARG A 121 -2.153 -14.732 -13.453 1.00 0.00 N
933
+ ATOM 932 NH2 ARG A 121 -2.952 -14.850 -15.598 1.00 0.00 N
934
+ ATOM 933 CZ ARG A 121 -2.587 -15.456 -14.477 1.00 0.00 C
935
+ ATOM 934 N VAL A 122 -0.613 -22.358 -11.036 1.00 0.00 N
936
+ ATOM 935 CA VAL A 122 -0.048 -23.124 -9.930 1.00 0.00 C
937
+ ATOM 936 C VAL A 122 1.286 -22.514 -9.506 1.00 0.00 C
938
+ ATOM 937 CB VAL A 122 0.142 -24.610 -10.308 1.00 0.00 C
939
+ ATOM 938 O VAL A 122 2.120 -22.181 -10.351 1.00 0.00 O
940
+ ATOM 939 CG1 VAL A 122 0.470 -25.445 -9.070 1.00 0.00 C
941
+ ATOM 940 CG2 VAL A 122 -1.107 -25.147 -11.003 1.00 0.00 C
942
+ ATOM 941 N THR A 123 1.496 -22.313 -8.246 1.00 0.00 N
943
+ ATOM 942 CA THR A 123 2.773 -21.844 -7.719 1.00 0.00 C
944
+ ATOM 943 C THR A 123 3.096 -22.530 -6.395 1.00 0.00 C
945
+ ATOM 944 CB THR A 123 2.769 -20.318 -7.523 1.00 0.00 C
946
+ ATOM 945 O THR A 123 2.193 -22.967 -5.680 1.00 0.00 O
947
+ ATOM 946 CG2 THR A 123 1.837 -19.912 -6.385 1.00 0.00 C
948
+ ATOM 947 OG1 THR A 123 4.098 -19.877 -7.216 1.00 0.00 O
949
+ ATOM 948 N VAL A 124 4.322 -22.654 -6.065 1.00 0.00 N
950
+ ATOM 949 CA VAL A 124 4.772 -23.241 -4.806 1.00 0.00 C
951
+ ATOM 950 C VAL A 124 4.935 -22.147 -3.755 1.00 0.00 C
952
+ ATOM 951 CB VAL A 124 6.099 -24.013 -4.983 1.00 0.00 C
953
+ ATOM 952 O VAL A 124 5.430 -21.057 -4.054 1.00 0.00 O
954
+ ATOM 953 CG1 VAL A 124 6.633 -24.485 -3.631 1.00 0.00 C
955
+ ATOM 954 CG2 VAL A 124 5.904 -25.197 -5.927 1.00 0.00 C
956
+ ATOM 955 N CYS A 125 4.516 -22.484 -2.540 1.00 0.00 N
957
+ ATOM 956 CA CYS A 125 4.715 -21.654 -1.358 1.00 0.00 C
958
+ ATOM 957 C CYS A 125 5.587 -22.367 -0.331 1.00 0.00 C
959
+ ATOM 958 CB CYS A 125 3.370 -21.286 -0.729 1.00 0.00 C
960
+ ATOM 959 O CYS A 125 5.500 -23.586 -0.177 1.00 0.00 O
961
+ ATOM 960 SG CYS A 125 2.236 -20.463 -1.868 1.00 0.00 S
962
+ ATOM 961 N SER A 126 6.433 -21.531 0.280 1.00 0.00 N
963
+ ATOM 962 CA SER A 126 7.273 -22.054 1.352 1.00 0.00 C
964
+ ATOM 963 C SER A 126 6.847 -21.504 2.708 1.00 0.00 C
965
+ ATOM 964 CB SER A 126 8.743 -21.716 1.095 1.00 0.00 C
966
+ ATOM 965 O SER A 126 6.512 -20.324 2.828 1.00 0.00 O
967
+ ATOM 966 OG SER A 126 9.178 -22.270 -0.135 1.00 0.00 O
968
+ ATOM 967 N PHE A 127 6.934 -22.429 3.648 1.00 0.00 N
969
+ ATOM 968 CA PHE A 127 6.716 -22.047 5.039 1.00 0.00 C
970
+ ATOM 969 C PHE A 127 7.995 -22.209 5.850 1.00 0.00 C
971
+ ATOM 970 CB PHE A 127 5.592 -22.883 5.658 1.00 0.00 C
972
+ ATOM 971 O PHE A 127 8.466 -23.329 6.061 1.00 0.00 O
973
+ ATOM 972 CG PHE A 127 4.346 -22.945 4.815 1.00 0.00 C
974
+ ATOM 973 CD1 PHE A 127 3.506 -21.843 4.712 1.00 0.00 C
975
+ ATOM 974 CD2 PHE A 127 4.015 -24.104 4.126 1.00 0.00 C
976
+ ATOM 975 CE1 PHE A 127 2.352 -21.896 3.933 1.00 0.00 C
977
+ ATOM 976 CE2 PHE A 127 2.865 -24.165 3.345 1.00 0.00 C
978
+ ATOM 977 CZ PHE A 127 2.034 -23.061 3.251 1.00 0.00 C
979
+ ATOM 978 N ASP A 128 8.509 -21.106 6.311 1.00 0.00 N
980
+ ATOM 979 CA ASP A 128 9.761 -21.126 7.062 1.00 0.00 C
981
+ ATOM 980 C ASP A 128 9.629 -21.964 8.330 1.00 0.00 C
982
+ ATOM 981 CB ASP A 128 10.198 -19.702 7.415 1.00 0.00 C
983
+ ATOM 982 O ASP A 128 10.490 -22.795 8.624 1.00 0.00 O
984
+ ATOM 983 CG ASP A 128 10.598 -18.885 6.199 1.00 0.00 C
985
+ ATOM 984 OD1 ASP A 128 10.925 -19.477 5.147 1.00 0.00 O
986
+ ATOM 985 OD2 ASP A 128 10.589 -17.639 6.294 1.00 0.00 O
987
+ ATOM 986 N ASP A 129 8.543 -21.641 9.025 1.00 0.00 N
988
+ ATOM 987 CA ASP A 129 8.163 -22.504 10.139 1.00 0.00 C
989
+ ATOM 988 C ASP A 129 7.096 -23.509 9.714 1.00 0.00 C
990
+ ATOM 989 CB ASP A 129 7.661 -21.669 11.318 1.00 0.00 C
991
+ ATOM 990 O ASP A 129 5.972 -23.127 9.381 1.00 0.00 O
992
+ ATOM 991 CG ASP A 129 8.717 -20.728 11.871 1.00 0.00 C
993
+ ATOM 992 OD1 ASP A 129 9.898 -21.124 11.966 1.00 0.00 O
994
+ ATOM 993 OD2 ASP A 129 8.363 -19.580 12.218 1.00 0.00 O
995
+ ATOM 994 N GLY A 130 7.484 -24.768 9.551 1.00 0.00 N
996
+ ATOM 995 CA GLY A 130 6.515 -25.780 9.163 1.00 0.00 C
997
+ ATOM 996 C GLY A 130 5.180 -25.629 9.865 1.00 0.00 C
998
+ ATOM 997 O GLY A 130 5.123 -25.185 11.014 1.00 0.00 O
999
+ ATOM 998 N VAL A 131 4.164 -25.909 9.134 1.00 0.00 N
1000
+ ATOM 999 CA VAL A 131 2.806 -25.873 9.663 1.00 0.00 C
1001
+ ATOM 1000 C VAL A 131 2.440 -27.237 10.245 1.00 0.00 C
1002
+ ATOM 1001 CB VAL A 131 1.784 -25.467 8.578 1.00 0.00 C
1003
+ ATOM 1002 O VAL A 131 2.641 -28.269 9.599 1.00 0.00 O
1004
+ ATOM 1003 CG1 VAL A 131 0.392 -25.293 9.185 1.00 0.00 C
1005
+ ATOM 1004 CG2 VAL A 131 2.229 -24.183 7.881 1.00 0.00 C
1006
+ ATOM 1005 N ASP A 132 2.022 -27.197 11.461 1.00 0.00 N
1007
+ ATOM 1006 CA ASP A 132 1.541 -28.430 12.079 1.00 0.00 C
1008
+ ATOM 1007 C ASP A 132 0.074 -28.678 11.736 1.00 0.00 C
1009
+ ATOM 1008 CB ASP A 132 1.725 -28.377 13.596 1.00 0.00 C
1010
+ ATOM 1009 O ASP A 132 -0.808 -27.943 12.186 1.00 0.00 O
1011
+ ATOM 1010 CG ASP A 132 1.808 -29.754 14.231 1.00 0.00 C
1012
+ ATOM 1011 OD1 ASP A 132 1.734 -30.767 13.503 1.00 0.00 O
1013
+ ATOM 1012 OD2 ASP A 132 1.946 -29.827 15.471 1.00 0.00 O
1014
+ ATOM 1013 N LEU A 133 -0.112 -29.623 10.875 1.00 0.00 N
1015
+ ATOM 1014 CA LEU A 133 -1.467 -30.012 10.502 1.00 0.00 C
1016
+ ATOM 1015 C LEU A 133 -1.797 -31.404 11.030 1.00 0.00 C
1017
+ ATOM 1016 CB LEU A 133 -1.636 -29.977 8.981 1.00 0.00 C
1018
+ ATOM 1017 O LEU A 133 -0.929 -32.278 11.075 1.00 0.00 O
1019
+ ATOM 1018 CG LEU A 133 -1.390 -28.628 8.303 1.00 0.00 C
1020
+ ATOM 1019 CD1 LEU A 133 -1.410 -28.788 6.786 1.00 0.00 C
1021
+ ATOM 1020 CD2 LEU A 133 -2.428 -27.607 8.752 1.00 0.00 C
1022
+ ATOM 1021 N PRO A 134 -3.034 -31.528 11.475 1.00 0.00 N
1023
+ ATOM 1022 CA PRO A 134 -3.400 -32.856 11.973 1.00 0.00 C
1024
+ ATOM 1023 C PRO A 134 -3.440 -33.910 10.869 1.00 0.00 C
1025
+ ATOM 1024 CB PRO A 134 -4.793 -32.637 12.569 1.00 0.00 C
1026
+ ATOM 1025 O PRO A 134 -3.628 -33.575 9.697 1.00 0.00 O
1027
+ ATOM 1026 CG PRO A 134 -5.344 -31.460 11.831 1.00 0.00 C
1028
+ ATOM 1027 CD PRO A 134 -4.197 -30.601 11.380 1.00 0.00 C
1029
+ ATOM 1028 OXT PRO A 134 -3.264 -34.724 11.750 1.00 0.00 O
1030
+ TER 1029 PRO A 134
1031
+ END
6npm/6npm_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,1031 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
2
+ ATOM 1 N SER A 1 -17.806 -43.096 -7.406 1.00 0.00 N
3
+ ATOM 2 CA SER A 1 -16.573 -42.341 -7.604 1.00 0.00 C
4
+ ATOM 3 C SER A 1 -16.635 -41.506 -8.879 1.00 0.00 C
5
+ ATOM 4 CB SER A 1 -15.370 -43.283 -7.659 1.00 0.00 C
6
+ ATOM 5 O SER A 1 -17.102 -41.981 -9.915 1.00 0.00 O
7
+ ATOM 6 OG SER A 1 -14.247 -42.633 -8.230 1.00 0.00 O
8
+ ATOM 7 N ASN A 2 -16.660 -40.225 -8.793 1.00 0.00 N
9
+ ATOM 8 CA ASN A 2 -16.718 -39.287 -9.910 1.00 0.00 C
10
+ ATOM 9 C ASN A 2 -15.606 -39.552 -10.921 1.00 0.00 C
11
+ ATOM 10 CB ASN A 2 -16.645 -37.845 -9.405 1.00 0.00 C
12
+ ATOM 11 O ASN A 2 -14.426 -39.547 -10.569 1.00 0.00 O
13
+ ATOM 12 CG ASN A 2 -16.912 -36.830 -10.497 1.00 0.00 C
14
+ ATOM 13 ND2 ASN A 2 -17.546 -35.721 -10.134 1.00 0.00 N
15
+ ATOM 14 OD1 ASN A 2 -16.553 -37.040 -11.659 1.00 0.00 O
16
+ ATOM 15 N PRO A 3 -15.876 -40.193 -12.132 1.00 0.00 N
17
+ ATOM 16 CA PRO A 3 -14.840 -40.529 -13.111 1.00 0.00 C
18
+ ATOM 17 C PRO A 3 -13.872 -39.375 -13.364 1.00 0.00 C
19
+ ATOM 18 CB PRO A 3 -15.640 -40.858 -14.374 1.00 0.00 C
20
+ ATOM 19 O PRO A 3 -12.698 -39.604 -13.670 1.00 0.00 O
21
+ ATOM 20 CG PRO A 3 -17.001 -40.295 -14.120 1.00 0.00 C
22
+ ATOM 21 CD PRO A 3 -17.190 -40.152 -12.637 1.00 0.00 C
23
+ ATOM 22 N LYS A 4 -14.386 -38.175 -13.264 1.00 0.00 N
24
+ ATOM 23 CA LYS A 4 -13.507 -37.033 -13.495 1.00 0.00 C
25
+ ATOM 24 C LYS A 4 -12.380 -36.991 -12.467 1.00 0.00 C
26
+ ATOM 25 CB LYS A 4 -14.302 -35.727 -13.453 1.00 0.00 C
27
+ ATOM 26 O LYS A 4 -11.231 -36.702 -12.810 1.00 0.00 O
28
+ ATOM 27 CG LYS A 4 -15.193 -35.505 -14.667 1.00 0.00 C
29
+ ATOM 28 CD LYS A 4 -15.869 -34.141 -14.623 1.00 0.00 C
30
+ ATOM 29 CE LYS A 4 -16.823 -33.951 -15.794 1.00 0.00 C
31
+ ATOM 30 NZ LYS A 4 -17.534 -32.639 -15.723 1.00 0.00 N
32
+ ATOM 31 N PHE A 5 -12.731 -37.319 -11.214 1.00 0.00 N
33
+ ATOM 32 CA PHE A 5 -11.723 -37.379 -10.162 1.00 0.00 C
34
+ ATOM 33 C PHE A 5 -10.692 -38.461 -10.460 1.00 0.00 C
35
+ ATOM 34 CB PHE A 5 -12.378 -37.640 -8.802 1.00 0.00 C
36
+ ATOM 35 O PHE A 5 -9.489 -38.237 -10.311 1.00 0.00 O
37
+ ATOM 36 CG PHE A 5 -13.381 -36.592 -8.400 1.00 0.00 C
38
+ ATOM 37 CD1 PHE A 5 -13.301 -35.301 -8.908 1.00 0.00 C
39
+ ATOM 38 CD2 PHE A 5 -14.407 -36.899 -7.515 1.00 0.00 C
40
+ ATOM 39 CE1 PHE A 5 -14.228 -34.330 -8.539 1.00 0.00 C
41
+ ATOM 40 CE2 PHE A 5 -15.337 -35.934 -7.141 1.00 0.00 C
42
+ ATOM 41 CZ PHE A 5 -15.245 -34.649 -7.653 1.00 0.00 C
43
+ ATOM 42 N GLU A 6 -11.228 -39.599 -10.944 1.00 0.00 N
44
+ ATOM 43 CA GLU A 6 -10.357 -40.748 -11.177 1.00 0.00 C
45
+ ATOM 44 C GLU A 6 -9.396 -40.487 -12.332 1.00 0.00 C
46
+ ATOM 45 CB GLU A 6 -11.187 -42.005 -11.456 1.00 0.00 C
47
+ ATOM 46 O GLU A 6 -8.233 -40.893 -12.282 1.00 0.00 O
48
+ ATOM 47 CG GLU A 6 -11.961 -42.512 -10.248 1.00 0.00 C
49
+ ATOM 48 CD GLU A 6 -11.064 -43.044 -9.141 1.00 0.00 C
50
+ ATOM 49 OE1 GLU A 6 -9.844 -43.203 -9.373 1.00 0.00 O
51
+ ATOM 50 OE2 GLU A 6 -11.587 -43.304 -8.034 1.00 0.00 O
52
+ ATOM 51 N ASN A 7 -9.928 -39.805 -13.329 1.00 0.00 N
53
+ ATOM 52 CA ASN A 7 -9.080 -39.474 -14.469 1.00 0.00 C
54
+ ATOM 53 C ASN A 7 -7.933 -38.553 -14.065 1.00 0.00 C
55
+ ATOM 54 CB ASN A 7 -9.907 -38.833 -15.586 1.00 0.00 C
56
+ ATOM 55 O ASN A 7 -6.793 -38.751 -14.491 1.00 0.00 O
57
+ ATOM 56 CG ASN A 7 -10.775 -39.838 -16.320 1.00 0.00 C
58
+ ATOM 57 ND2 ASN A 7 -11.745 -39.341 -17.077 1.00 0.00 N
59
+ ATOM 58 OD1 ASN A 7 -10.574 -41.050 -16.206 1.00 0.00 O
60
+ ATOM 59 N ILE A 8 -8.251 -37.581 -13.272 1.00 0.00 N
61
+ ATOM 60 CA ILE A 8 -7.237 -36.640 -12.809 1.00 0.00 C
62
+ ATOM 61 C ILE A 8 -6.232 -37.362 -11.916 1.00 0.00 C
63
+ ATOM 62 CB ILE A 8 -7.873 -35.454 -12.049 1.00 0.00 C
64
+ ATOM 63 O ILE A 8 -5.020 -37.185 -12.064 1.00 0.00 O
65
+ ATOM 64 CG1 ILE A 8 -8.673 -34.571 -13.013 1.00 0.00 C
66
+ ATOM 65 CG2 ILE A 8 -6.798 -34.639 -11.324 1.00 0.00 C
67
+ ATOM 66 CD1 ILE A 8 -9.536 -33.523 -12.321 1.00 0.00 C
68
+ ATOM 67 N ALA A 9 -6.757 -38.186 -11.013 1.00 0.00 N
69
+ ATOM 68 CA ALA A 9 -5.899 -38.926 -10.090 1.00 0.00 C
70
+ ATOM 69 C ALA A 9 -4.947 -39.847 -10.847 1.00 0.00 C
71
+ ATOM 70 CB ALA A 9 -6.745 -39.731 -9.107 1.00 0.00 C
72
+ ATOM 71 O ALA A 9 -3.758 -39.916 -10.527 1.00 0.00 O
73
+ ATOM 72 N GLU A 10 -5.470 -40.560 -11.834 1.00 0.00 N
74
+ ATOM 73 CA GLU A 10 -4.661 -41.475 -12.634 1.00 0.00 C
75
+ ATOM 74 C GLU A 10 -3.572 -40.725 -13.396 1.00 0.00 C
76
+ ATOM 75 CB GLU A 10 -5.542 -42.258 -13.611 1.00 0.00 C
77
+ ATOM 76 O GLU A 10 -2.428 -41.181 -13.462 1.00 0.00 O
78
+ ATOM 77 CG GLU A 10 -4.812 -43.383 -14.331 1.00 0.00 C
79
+ ATOM 78 CD GLU A 10 -5.708 -44.174 -15.271 1.00 0.00 C
80
+ ATOM 79 OE1 GLU A 10 -6.923 -43.882 -15.341 1.00 0.00 O
81
+ ATOM 80 OE2 GLU A 10 -5.191 -45.094 -15.942 1.00 0.00 O
82
+ ATOM 81 N GLY A 11 -3.925 -39.621 -14.008 1.00 0.00 N
83
+ ATOM 82 CA GLY A 11 -2.941 -38.803 -14.698 1.00 0.00 C
84
+ ATOM 83 C GLY A 11 -1.833 -38.308 -13.789 1.00 0.00 C
85
+ ATOM 84 O GLY A 11 -0.654 -38.372 -14.146 1.00 0.00 O
86
+ ATOM 85 N LEU A 12 -2.221 -37.798 -12.629 1.00 0.00 N
87
+ ATOM 86 CA LEU A 12 -1.239 -37.295 -11.674 1.00 0.00 C
88
+ ATOM 87 C LEU A 12 -0.324 -38.416 -11.196 1.00 0.00 C
89
+ ATOM 88 CB LEU A 12 -1.940 -36.646 -10.477 1.00 0.00 C
90
+ ATOM 89 O LEU A 12 0.892 -38.232 -11.098 1.00 0.00 O
91
+ ATOM 90 CG LEU A 12 -2.464 -35.225 -10.687 1.00 0.00 C
92
+ ATOM 91 CD1 LEU A 12 -3.331 -34.801 -9.506 1.00 0.00 C
93
+ ATOM 92 CD2 LEU A 12 -1.308 -34.252 -10.886 1.00 0.00 C
94
+ ATOM 93 N ARG A 13 -0.870 -39.625 -10.895 1.00 0.00 N
95
+ ATOM 94 CA ARG A 13 -0.066 -40.763 -10.466 1.00 0.00 C
96
+ ATOM 95 C ARG A 13 0.953 -41.148 -11.533 1.00 0.00 C
97
+ ATOM 96 CB ARG A 13 -0.960 -41.961 -10.138 1.00 0.00 C
98
+ ATOM 97 O ARG A 13 2.104 -41.460 -11.218 1.00 0.00 O
99
+ ATOM 98 CG ARG A 13 -1.695 -41.837 -8.813 1.00 0.00 C
100
+ ATOM 99 CD ARG A 13 -2.372 -43.143 -8.421 1.00 0.00 C
101
+ ATOM 100 NE ARG A 13 -3.556 -43.403 -9.235 1.00 0.00 N
102
+ ATOM 101 NH1 ARG A 13 -5.051 -43.260 -7.480 1.00 0.00 N
103
+ ATOM 102 NH2 ARG A 13 -5.804 -43.697 -9.600 1.00 0.00 N
104
+ ATOM 103 CZ ARG A 13 -4.800 -43.453 -8.770 1.00 0.00 C
105
+ ATOM 104 N ALA A 14 0.453 -41.121 -12.733 1.00 0.00 N
106
+ ATOM 105 CA ALA A 14 1.343 -41.479 -13.835 1.00 0.00 C
107
+ ATOM 106 C ALA A 14 2.513 -40.506 -13.933 1.00 0.00 C
108
+ ATOM 107 CB ALA A 14 0.571 -41.513 -15.152 1.00 0.00 C
109
+ ATOM 108 O ALA A 14 3.659 -40.920 -14.126 1.00 0.00 O
110
+ ATOM 109 N LEU A 15 2.191 -39.214 -13.783 1.00 0.00 N
111
+ ATOM 110 CA LEU A 15 3.218 -38.184 -13.884 1.00 0.00 C
112
+ ATOM 111 C LEU A 15 4.156 -38.232 -12.682 1.00 0.00 C
113
+ ATOM 112 CB LEU A 15 2.578 -36.797 -13.990 1.00 0.00 C
114
+ ATOM 113 O LEU A 15 5.367 -38.046 -12.826 1.00 0.00 O
115
+ ATOM 114 CG LEU A 15 1.909 -36.460 -15.323 1.00 0.00 C
116
+ ATOM 115 CD1 LEU A 15 1.029 -35.223 -15.177 1.00 0.00 C
117
+ ATOM 116 CD2 LEU A 15 2.958 -36.250 -16.409 1.00 0.00 C
118
+ ATOM 117 N LEU A 16 3.601 -38.463 -11.520 1.00 0.00 N
119
+ ATOM 118 CA LEU A 16 4.400 -38.553 -10.303 1.00 0.00 C
120
+ ATOM 119 C LEU A 16 5.319 -39.769 -10.346 1.00 0.00 C
121
+ ATOM 120 CB LEU A 16 3.494 -38.626 -9.071 1.00 0.00 C
122
+ ATOM 121 O LEU A 16 6.453 -39.712 -9.866 1.00 0.00 O
123
+ ATOM 122 CG LEU A 16 2.755 -37.340 -8.696 1.00 0.00 C
124
+ ATOM 123 CD1 LEU A 16 1.696 -37.627 -7.636 1.00 0.00 C
125
+ ATOM 124 CD2 LEU A 16 3.737 -36.283 -8.205 1.00 0.00 C
126
+ ATOM 125 N ALA A 17 4.841 -40.890 -10.896 1.00 0.00 N
127
+ ATOM 126 CA ALA A 17 5.625 -42.118 -11.002 1.00 0.00 C
128
+ ATOM 127 C ALA A 17 6.828 -41.924 -11.919 1.00 0.00 C
129
+ ATOM 128 CB ALA A 17 4.753 -43.264 -11.508 1.00 0.00 C
130
+ ATOM 129 O ALA A 17 7.865 -42.566 -11.739 1.00 0.00 O
131
+ ATOM 130 N ARG A 18 6.568 -41.103 -12.923 1.00 0.00 N
132
+ ATOM 131 CA ARG A 18 7.646 -40.851 -13.874 1.00 0.00 C
133
+ ATOM 132 C ARG A 18 8.743 -39.999 -13.244 1.00 0.00 C
134
+ ATOM 133 CB ARG A 18 7.106 -40.166 -15.130 1.00 0.00 C
135
+ ATOM 134 O ARG A 18 9.862 -39.939 -13.759 1.00 0.00 O
136
+ ATOM 135 CG ARG A 18 6.241 -41.065 -16.000 1.00 0.00 C
137
+ ATOM 136 CD ARG A 18 5.749 -40.342 -17.245 1.00 0.00 C
138
+ ATOM 137 NE ARG A 18 4.776 -41.141 -17.983 1.00 0.00 N
139
+ ATOM 138 NH1 ARG A 18 4.380 -39.541 -19.603 1.00 0.00 N
140
+ ATOM 139 NH2 ARG A 18 3.280 -41.552 -19.678 1.00 0.00 N
141
+ ATOM 140 CZ ARG A 18 4.147 -40.743 -19.086 1.00 0.00 C
142
+ ATOM 141 N SER A 19 8.302 -39.356 -12.187 1.00 0.00 N
143
+ ATOM 142 CA SER A 19 9.246 -38.456 -11.533 1.00 0.00 C
144
+ ATOM 143 C SER A 19 10.193 -39.221 -10.614 1.00 0.00 C
145
+ ATOM 144 CB SER A 19 8.503 -37.384 -10.736 1.00 0.00 C
146
+ ATOM 145 O SER A 19 9.757 -40.063 -9.827 1.00 0.00 O
147
+ ATOM 146 OG SER A 19 9.416 -36.506 -10.100 1.00 0.00 O
148
+ ATOM 147 N HIS A 20 11.331 -39.820 -11.115 1.00 0.00 N
149
+ ATOM 148 CA HIS A 20 12.418 -40.577 -10.505 1.00 0.00 C
150
+ ATOM 149 C HIS A 20 12.999 -39.836 -9.306 1.00 0.00 C
151
+ ATOM 150 CB HIS A 20 13.516 -40.857 -11.532 1.00 0.00 C
152
+ ATOM 151 O HIS A 20 14.034 -39.175 -9.420 1.00 0.00 O
153
+ ATOM 152 CG HIS A 20 13.207 -42.000 -12.444 1.00 0.00 C
154
+ ATOM 153 CD2 HIS A 20 12.901 -42.029 -13.763 1.00 0.00 C
155
+ ATOM 154 ND1 HIS A 20 13.189 -43.311 -12.016 1.00 0.00 N
156
+ ATOM 155 CE1 HIS A 20 12.885 -44.096 -13.035 1.00 0.00 C
157
+ ATOM 156 NE2 HIS A 20 12.705 -43.344 -14.107 1.00 0.00 N
158
+ ATOM 157 N VAL A 21 12.157 -39.110 -8.545 1.00 0.00 N
159
+ ATOM 158 CA VAL A 21 12.674 -38.213 -7.516 1.00 0.00 C
160
+ ATOM 159 C VAL A 21 13.031 -39.014 -6.265 1.00 0.00 C
161
+ ATOM 160 CB VAL A 21 11.658 -37.103 -7.167 1.00 0.00 C
162
+ ATOM 161 O VAL A 21 12.197 -39.752 -5.736 1.00 0.00 O
163
+ ATOM 162 CG1 VAL A 21 12.256 -36.120 -6.163 1.00 0.00 C
164
+ ATOM 163 CG2 VAL A 21 11.211 -36.374 -8.433 1.00 0.00 C
165
+ ATOM 164 N GLU A 22 14.362 -39.384 -6.099 1.00 0.00 N
166
+ ATOM 165 CA GLU A 22 15.040 -39.815 -4.879 1.00 0.00 C
167
+ ATOM 166 C GLU A 22 14.629 -38.956 -3.687 1.00 0.00 C
168
+ ATOM 167 CB GLU A 22 16.560 -39.766 -5.063 1.00 0.00 C
169
+ ATOM 168 O GLU A 22 14.641 -37.725 -3.768 1.00 0.00 O
170
+ ATOM 169 CG GLU A 22 17.199 -41.132 -5.258 1.00 0.00 C
171
+ ATOM 170 CD GLU A 22 18.715 -41.074 -5.371 1.00 0.00 C
172
+ ATOM 171 OE1 GLU A 22 19.284 -39.960 -5.344 1.00 0.00 O
173
+ ATOM 172 OE2 GLU A 22 19.339 -42.153 -5.490 1.00 0.00 O
174
+ ATOM 173 N ARG A 23 13.531 -39.342 -2.937 1.00 0.00 N
175
+ ATOM 174 CA ARG A 23 13.168 -38.843 -1.614 1.00 0.00 C
176
+ ATOM 175 C ARG A 23 14.342 -38.121 -0.961 1.00 0.00 C
177
+ ATOM 176 CB ARG A 23 12.691 -39.988 -0.719 1.00 0.00 C
178
+ ATOM 177 O ARG A 23 15.391 -38.723 -0.719 1.00 0.00 O
179
+ ATOM 178 CG ARG A 23 11.295 -40.489 -1.050 1.00 0.00 C
180
+ ATOM 179 CD ARG A 23 10.828 -41.552 -0.066 1.00 0.00 C
181
+ ATOM 180 NE ARG A 23 9.494 -42.044 -0.396 1.00 0.00 N
182
+ ATOM 181 NH1 ARG A 23 9.499 -43.728 1.187 1.00 0.00 N
183
+ ATOM 182 NH2 ARG A 23 7.677 -43.431 -0.174 1.00 0.00 N
184
+ ATOM 183 CZ ARG A 23 8.893 -43.066 0.206 1.00 0.00 C
185
+ ATOM 184 N THR A 24 14.764 -36.947 -1.442 1.00 0.00 N
186
+ ATOM 185 CA THR A 24 15.725 -36.191 -0.648 1.00 0.00 C
187
+ ATOM 186 C THR A 24 15.103 -35.744 0.673 1.00 0.00 C
188
+ ATOM 187 CB THR A 24 16.243 -34.962 -1.417 1.00 0.00 C
189
+ ATOM 188 O THR A 24 13.879 -35.720 0.811 1.00 0.00 O
190
+ ATOM 189 CG2 THR A 24 17.046 -35.379 -2.644 1.00 0.00 C
191
+ ATOM 190 OG1 THR A 24 15.129 -34.164 -1.836 1.00 0.00 O
192
+ ATOM 191 N THR A 25 15.809 -35.846 1.702 1.00 0.00 N
193
+ ATOM 192 CA THR A 25 15.796 -35.607 3.140 1.00 0.00 C
194
+ ATOM 193 C THR A 25 15.480 -34.145 3.443 1.00 0.00 C
195
+ ATOM 194 CB THR A 25 17.142 -35.987 3.783 1.00 0.00 C
196
+ ATOM 195 O THR A 25 15.501 -33.727 4.602 1.00 0.00 O
197
+ ATOM 196 CG2 THR A 25 17.313 -37.501 3.848 1.00 0.00 C
198
+ ATOM 197 OG1 THR A 25 18.210 -35.431 3.004 1.00 0.00 O
199
+ ATOM 198 N ASP A 26 15.300 -33.241 2.374 1.00 0.00 N
200
+ ATOM 199 CA ASP A 26 14.965 -31.955 2.979 1.00 0.00 C
201
+ ATOM 200 C ASP A 26 13.615 -32.018 3.690 1.00 0.00 C
202
+ ATOM 201 CB ASP A 26 14.951 -30.851 1.919 1.00 0.00 C
203
+ ATOM 202 O ASP A 26 12.566 -31.969 3.046 1.00 0.00 O
204
+ ATOM 203 CG ASP A 26 16.341 -30.353 1.563 1.00 0.00 C
205
+ ATOM 204 OD1 ASP A 26 17.279 -30.536 2.368 1.00 0.00 O
206
+ ATOM 205 OD2 ASP A 26 16.498 -29.770 0.468 1.00 0.00 O
207
+ ATOM 206 N GLU A 27 13.655 -32.721 4.810 1.00 0.00 N
208
+ ATOM 207 CA GLU A 27 12.572 -32.821 5.782 1.00 0.00 C
209
+ ATOM 208 C GLU A 27 12.073 -31.441 6.197 1.00 0.00 C
210
+ ATOM 209 CB GLU A 27 13.026 -33.609 7.014 1.00 0.00 C
211
+ ATOM 210 O GLU A 27 12.868 -30.518 6.387 1.00 0.00 O
212
+ ATOM 211 CG GLU A 27 13.135 -35.108 6.779 1.00 0.00 C
213
+ ATOM 212 CD GLU A 27 13.400 -35.897 8.053 1.00 0.00 C
214
+ ATOM 213 OE1 GLU A 27 13.568 -35.277 9.127 1.00 0.00 O
215
+ ATOM 214 OE2 GLU A 27 13.439 -37.145 7.974 1.00 0.00 O
216
+ ATOM 215 N GLY A 28 10.986 -31.039 5.829 1.00 0.00 N
217
+ ATOM 216 CA GLY A 28 10.090 -29.959 6.212 1.00 0.00 C
218
+ ATOM 217 C GLY A 28 8.705 -30.090 5.607 1.00 0.00 C
219
+ ATOM 218 O GLY A 28 8.364 -31.132 5.044 1.00 0.00 O
220
+ ATOM 219 N THR A 29 7.841 -29.243 6.157 1.00 0.00 N
221
+ ATOM 220 CA THR A 29 6.517 -29.170 5.547 1.00 0.00 C
222
+ ATOM 221 C THR A 29 6.528 -28.234 4.343 1.00 0.00 C
223
+ ATOM 222 CB THR A 29 5.460 -28.694 6.562 1.00 0.00 C
224
+ ATOM 223 O THR A 29 6.922 -27.072 4.456 1.00 0.00 O
225
+ ATOM 224 CG2 THR A 29 4.062 -28.723 5.955 1.00 0.00 C
226
+ ATOM 225 OG1 THR A 29 5.489 -29.551 7.711 1.00 0.00 O
227
+ ATOM 226 N TRP A 30 6.361 -28.770 3.212 1.00 0.00 N
228
+ ATOM 227 CA TRP A 30 6.290 -27.980 1.989 1.00 0.00 C
229
+ ATOM 228 C TRP A 30 4.850 -27.854 1.504 1.00 0.00 C
230
+ ATOM 229 CB TRP A 30 7.158 -28.606 0.893 1.00 0.00 C
231
+ ATOM 230 O TRP A 30 4.032 -28.749 1.732 1.00 0.00 O
232
+ ATOM 231 CG TRP A 30 8.629 -28.553 1.177 1.00 0.00 C
233
+ ATOM 232 CD1 TRP A 30 9.368 -29.471 1.870 1.00 0.00 C
234
+ ATOM 233 CD2 TRP A 30 9.540 -27.525 0.778 1.00 0.00 C
235
+ ATOM 234 CE2 TRP A 30 10.816 -27.885 1.264 1.00 0.00 C
236
+ ATOM 235 CE3 TRP A 30 9.401 -26.332 0.055 1.00 0.00 C
237
+ ATOM 236 NE1 TRP A 30 10.684 -29.075 1.925 1.00 0.00 N
238
+ ATOM 237 CH2 TRP A 30 11.783 -25.932 0.338 1.00 0.00 C
239
+ ATOM 238 CZ2 TRP A 30 11.948 -27.093 1.048 1.00 0.00 C
240
+ ATOM 239 CZ3 TRP A 30 10.527 -25.546 -0.158 1.00 0.00 C
241
+ ATOM 240 N VAL A 31 4.592 -26.711 0.908 1.00 0.00 N
242
+ ATOM 241 CA VAL A 31 3.229 -26.449 0.457 1.00 0.00 C
243
+ ATOM 242 C VAL A 31 3.229 -26.159 -1.042 1.00 0.00 C
244
+ ATOM 243 CB VAL A 31 2.594 -25.270 1.227 1.00 0.00 C
245
+ ATOM 244 O VAL A 31 4.026 -25.351 -1.525 1.00 0.00 O
246
+ ATOM 245 CG1 VAL A 31 1.189 -24.977 0.703 1.00 0.00 C
247
+ ATOM 246 CG2 VAL A 31 2.557 -25.571 2.724 1.00 0.00 C
248
+ ATOM 247 N ALA A 32 2.470 -26.863 -1.771 1.00 0.00 N
249
+ ATOM 248 CA ALA A 32 2.132 -26.520 -3.151 1.00 0.00 C
250
+ ATOM 249 C ALA A 32 0.814 -25.755 -3.219 1.00 0.00 C
251
+ ATOM 250 CB ALA A 32 2.058 -27.781 -4.009 1.00 0.00 C
252
+ ATOM 251 O ALA A 32 -0.245 -26.301 -2.901 1.00 0.00 O
253
+ ATOM 252 N GLY A 33 0.875 -24.444 -3.369 1.00 0.00 N
254
+ ATOM 253 CA GLY A 33 -0.316 -23.636 -3.575 1.00 0.00 C
255
+ ATOM 254 C GLY A 33 -0.832 -23.687 -5.000 1.00 0.00 C
256
+ ATOM 255 O GLY A 33 -0.112 -23.342 -5.940 1.00 0.00 O
257
+ ATOM 256 N VAL A 34 -2.018 -24.231 -5.170 1.00 0.00 N
258
+ ATOM 257 CA VAL A 34 -2.636 -24.335 -6.488 1.00 0.00 C
259
+ ATOM 258 C VAL A 34 -3.655 -23.212 -6.671 1.00 0.00 C
260
+ ATOM 259 CB VAL A 34 -3.313 -25.709 -6.690 1.00 0.00 C
261
+ ATOM 260 O VAL A 34 -4.648 -23.143 -5.943 1.00 0.00 O
262
+ ATOM 261 CG1 VAL A 34 -3.906 -25.817 -8.093 1.00 0.00 C
263
+ ATOM 262 CG2 VAL A 34 -2.316 -26.837 -6.440 1.00 0.00 C
264
+ ATOM 263 N PHE A 35 -3.263 -22.299 -7.554 1.00 0.00 N
265
+ ATOM 264 CA PHE A 35 -4.082 -21.125 -7.833 1.00 0.00 C
266
+ ATOM 265 C PHE A 35 -4.718 -21.223 -9.214 1.00 0.00 C
267
+ ATOM 266 CB PHE A 35 -3.244 -19.846 -7.731 1.00 0.00 C
268
+ ATOM 267 O PHE A 35 -4.039 -21.529 -10.196 1.00 0.00 O
269
+ ATOM 268 CG PHE A 35 -2.592 -19.653 -6.389 1.00 0.00 C
270
+ ATOM 269 CD1 PHE A 35 -3.191 -18.861 -5.417 1.00 0.00 C
271
+ ATOM 270 CD2 PHE A 35 -1.379 -20.264 -6.098 1.00 0.00 C
272
+ ATOM 271 CE1 PHE A 35 -2.589 -18.680 -4.173 1.00 0.00 C
273
+ ATOM 272 CE2 PHE A 35 -0.772 -20.088 -4.859 1.00 0.00 C
274
+ ATOM 273 CZ PHE A 35 -1.378 -19.295 -3.898 1.00 0.00 C
275
+ ATOM 274 N VAL A 36 -5.983 -21.061 -9.249 1.00 0.00 N
276
+ ATOM 275 CA VAL A 36 -6.661 -21.115 -10.540 1.00 0.00 C
277
+ ATOM 276 C VAL A 36 -7.353 -19.781 -10.816 1.00 0.00 C
278
+ ATOM 277 CB VAL A 36 -7.687 -22.268 -10.595 1.00 0.00 C
279
+ ATOM 278 O VAL A 36 -8.126 -19.292 -9.989 1.00 0.00 O
280
+ ATOM 279 CG1 VAL A 36 -8.376 -22.315 -11.958 1.00 0.00 C
281
+ ATOM 280 CG2 VAL A 36 -7.007 -23.602 -10.291 1.00 0.00 C
282
+ ATOM 281 N TYR A 37 -6.935 -19.193 -12.011 1.00 0.00 N
283
+ ATOM 282 CA TYR A 37 -7.493 -17.946 -12.520 1.00 0.00 C
284
+ ATOM 283 C TYR A 37 -8.484 -18.211 -13.646 1.00 0.00 C
285
+ ATOM 284 CB TYR A 37 -6.376 -17.020 -13.015 1.00 0.00 C
286
+ ATOM 285 O TYR A 37 -8.172 -18.925 -14.602 1.00 0.00 O
287
+ ATOM 286 CG TYR A 37 -5.379 -16.647 -11.946 1.00 0.00 C
288
+ ATOM 287 CD1 TYR A 37 -5.522 -15.469 -11.214 1.00 0.00 C
289
+ ATOM 288 CD2 TYR A 37 -4.293 -17.468 -11.666 1.00 0.00 C
290
+ ATOM 289 CE1 TYR A 37 -4.605 -15.120 -10.229 1.00 0.00 C
291
+ ATOM 290 CE2 TYR A 37 -3.369 -17.128 -10.682 1.00 0.00 C
292
+ ATOM 291 OH TYR A 37 -2.623 -15.613 -8.996 1.00 0.00 O
293
+ ATOM 292 CZ TYR A 37 -3.533 -15.955 -9.970 1.00 0.00 C
294
+ ATOM 293 N GLY A 38 -9.733 -17.685 -13.538 1.00 0.00 N
295
+ ATOM 294 CA GLY A 38 -10.734 -17.783 -14.587 1.00 0.00 C
296
+ ATOM 295 C GLY A 38 -11.372 -19.156 -14.677 1.00 0.00 C
297
+ ATOM 296 O GLY A 38 -12.031 -19.477 -15.668 1.00 0.00 O
298
+ ATOM 297 N GLY A 39 -11.110 -20.066 -13.751 1.00 0.00 N
299
+ ATOM 298 CA GLY A 39 -11.686 -21.402 -13.770 1.00 0.00 C
300
+ ATOM 299 C GLY A 39 -13.003 -21.495 -13.023 1.00 0.00 C
301
+ ATOM 300 O GLY A 39 -13.405 -20.548 -12.343 1.00 0.00 O
302
+ ATOM 301 N SER A 40 -13.821 -22.530 -13.497 1.00 0.00 N
303
+ ATOM 302 CA SER A 40 -15.059 -22.806 -12.778 1.00 0.00 C
304
+ ATOM 303 C SER A 40 -14.783 -23.488 -11.442 1.00 0.00 C
305
+ ATOM 304 CB SER A 40 -15.987 -23.680 -13.623 1.00 0.00 C
306
+ ATOM 305 O SER A 40 -13.755 -24.149 -11.277 1.00 0.00 O
307
+ ATOM 306 OG SER A 40 -15.543 -25.025 -13.631 1.00 0.00 O
308
+ ATOM 307 N LYS A 41 -15.481 -23.124 -10.347 1.00 0.00 N
309
+ ATOM 308 CA LYS A 41 -15.443 -23.819 -9.063 1.00 0.00 C
310
+ ATOM 309 C LYS A 41 -15.424 -25.332 -9.256 1.00 0.00 C
311
+ ATOM 310 CB LYS A 41 -16.639 -23.415 -8.198 1.00 0.00 C
312
+ ATOM 311 O LYS A 41 -14.732 -26.048 -8.529 1.00 0.00 O
313
+ ATOM 312 CG LYS A 41 -16.499 -23.797 -6.732 1.00 0.00 C
314
+ ATOM 313 CD LYS A 41 -17.670 -23.280 -5.906 1.00 0.00 C
315
+ ATOM 314 CE LYS A 41 -17.589 -23.755 -4.462 1.00 0.00 C
316
+ ATOM 315 NZ LYS A 41 -18.746 -23.266 -3.652 1.00 0.00 N
317
+ ATOM 316 N THR A 42 -16.102 -25.754 -10.294 1.00 0.00 N
318
+ ATOM 317 CA THR A 42 -16.200 -27.191 -10.527 1.00 0.00 C
319
+ ATOM 318 C THR A 42 -14.849 -27.763 -10.949 1.00 0.00 C
320
+ ATOM 319 CB THR A 42 -17.256 -27.513 -11.600 1.00 0.00 C
321
+ ATOM 320 O THR A 42 -14.442 -28.824 -10.472 1.00 0.00 O
322
+ ATOM 321 CG2 THR A 42 -17.396 -29.018 -11.799 1.00 0.00 C
323
+ ATOM 322 OG1 THR A 42 -18.521 -26.976 -11.193 1.00 0.00 O
324
+ ATOM 323 N SER A 43 -14.153 -27.079 -11.843 1.00 0.00 N
325
+ ATOM 324 CA SER A 43 -12.854 -27.560 -12.302 1.00 0.00 C
326
+ ATOM 325 C SER A 43 -11.861 -27.661 -11.149 1.00 0.00 C
327
+ ATOM 326 CB SER A 43 -12.296 -26.640 -13.388 1.00 0.00 C
328
+ ATOM 327 O SER A 43 -11.121 -28.641 -11.045 1.00 0.00 O
329
+ ATOM 328 OG SER A 43 -13.124 -26.657 -14.538 1.00 0.00 O
330
+ ATOM 329 N LEU A 44 -11.952 -26.742 -10.237 1.00 0.00 N
331
+ ATOM 330 CA LEU A 44 -11.019 -26.733 -9.115 1.00 0.00 C
332
+ ATOM 331 C LEU A 44 -11.377 -27.814 -8.103 1.00 0.00 C
333
+ ATOM 332 CB LEU A 44 -11.014 -25.361 -8.435 1.00 0.00 C
334
+ ATOM 333 O LEU A 44 -10.490 -28.455 -7.533 1.00 0.00 O
335
+ ATOM 334 CG LEU A 44 -10.103 -24.301 -9.055 1.00 0.00 C
336
+ ATOM 335 CD1 LEU A 44 -10.811 -22.950 -9.089 1.00 0.00 C
337
+ ATOM 336 CD2 LEU A 44 -8.791 -24.203 -8.283 1.00 0.00 C
338
+ ATOM 337 N TYR A 45 -12.611 -27.856 -7.893 1.00 0.00 N
339
+ ATOM 338 CA TYR A 45 -13.076 -28.917 -7.006 1.00 0.00 C
340
+ ATOM 339 C TYR A 45 -12.626 -30.283 -7.508 1.00 0.00 C
341
+ ATOM 340 CB TYR A 45 -14.602 -28.882 -6.880 1.00 0.00 C
342
+ ATOM 341 O TYR A 45 -12.154 -31.113 -6.727 1.00 0.00 O
343
+ ATOM 342 CG TYR A 45 -15.162 -29.970 -5.996 1.00 0.00 C
344
+ ATOM 343 CD1 TYR A 45 -15.072 -29.882 -4.609 1.00 0.00 C
345
+ ATOM 344 CD2 TYR A 45 -15.782 -31.088 -6.546 1.00 0.00 C
346
+ ATOM 345 CE1 TYR A 45 -15.586 -30.882 -3.789 1.00 0.00 C
347
+ ATOM 346 CE2 TYR A 45 -16.298 -32.095 -5.736 1.00 0.00 C
348
+ ATOM 347 OH TYR A 45 -16.706 -32.977 -3.557 1.00 0.00 O
349
+ ATOM 348 CZ TYR A 45 -16.197 -31.983 -4.362 1.00 0.00 C
350
+ ATOM 349 N ASN A 46 -12.748 -30.483 -8.852 1.00 0.00 N
351
+ ATOM 350 CA ASN A 46 -12.319 -31.749 -9.439 1.00 0.00 C
352
+ ATOM 351 C ASN A 46 -10.815 -31.955 -9.290 1.00 0.00 C
353
+ ATOM 352 CB ASN A 46 -12.721 -31.819 -10.913 1.00 0.00 C
354
+ ATOM 353 O ASN A 46 -10.363 -33.056 -8.973 1.00 0.00 O
355
+ ATOM 354 CG ASN A 46 -14.221 -31.928 -11.105 1.00 0.00 C
356
+ ATOM 355 ND2 ASN A 46 -14.692 -31.595 -12.301 1.00 0.00 N
357
+ ATOM 356 OD1 ASN A 46 -14.951 -32.309 -10.186 1.00 0.00 O
358
+ ATOM 357 N LEU A 47 -10.052 -30.921 -9.546 1.00 0.00 N
359
+ ATOM 358 CA LEU A 47 -8.600 -31.001 -9.424 1.00 0.00 C
360
+ ATOM 359 C LEU A 47 -8.192 -31.296 -7.985 1.00 0.00 C
361
+ ATOM 360 CB LEU A 47 -7.950 -29.696 -9.894 1.00 0.00 C
362
+ ATOM 361 O LEU A 47 -7.321 -32.135 -7.742 1.00 0.00 O
363
+ ATOM 362 CG LEU A 47 -6.423 -29.649 -9.857 1.00 0.00 C
364
+ ATOM 363 CD1 LEU A 47 -5.836 -30.745 -10.741 1.00 0.00 C
365
+ ATOM 364 CD2 LEU A 47 -5.918 -28.278 -10.293 1.00 0.00 C
366
+ ATOM 365 N ARG A 48 -8.856 -30.585 -7.041 1.00 0.00 N
367
+ ATOM 366 CA ARG A 48 -8.566 -30.803 -5.627 1.00 0.00 C
368
+ ATOM 367 C ARG A 48 -8.868 -32.243 -5.223 1.00 0.00 C
369
+ ATOM 368 CB ARG A 48 -9.371 -29.836 -4.757 1.00 0.00 C
370
+ ATOM 369 O ARG A 48 -8.054 -32.889 -4.559 1.00 0.00 O
371
+ ATOM 370 CG ARG A 48 -9.036 -29.915 -3.276 1.00 0.00 C
372
+ ATOM 371 CD ARG A 48 -9.910 -28.983 -2.449 1.00 0.00 C
373
+ ATOM 372 NE ARG A 48 -9.693 -29.169 -1.017 1.00 0.00 N
374
+ ATOM 373 NH1 ARG A 48 -11.325 -30.785 -0.771 1.00 0.00 N
375
+ ATOM 374 NH2 ARG A 48 -10.092 -30.110 1.039 1.00 0.00 N
376
+ ATOM 375 CZ ARG A 48 -10.371 -30.021 -0.253 1.00 0.00 C
377
+ ATOM 376 N ARG A 49 -10.027 -32.781 -5.605 1.00 0.00 N
378
+ ATOM 377 CA ARG A 49 -10.421 -34.144 -5.261 1.00 0.00 C
379
+ ATOM 378 C ARG A 49 -9.508 -35.165 -5.934 1.00 0.00 C
380
+ ATOM 379 CB ARG A 49 -11.876 -34.399 -5.660 1.00 0.00 C
381
+ ATOM 380 O ARG A 49 -9.136 -36.169 -5.324 1.00 0.00 O
382
+ ATOM 381 CG ARG A 49 -12.889 -33.642 -4.815 1.00 0.00 C
383
+ ATOM 382 CD ARG A 49 -12.904 -34.137 -3.375 1.00 0.00 C
384
+ ATOM 383 NE ARG A 49 -13.605 -35.411 -3.251 1.00 0.00 N
385
+ ATOM 384 NH1 ARG A 49 -13.388 -35.544 -0.955 1.00 0.00 N
386
+ ATOM 385 NH2 ARG A 49 -14.468 -37.206 -2.106 1.00 0.00 N
387
+ ATOM 386 CZ ARG A 49 -13.819 -36.051 -2.105 1.00 0.00 C
388
+ ATOM 387 N GLY A 50 -9.181 -34.938 -7.230 1.00 0.00 N
389
+ ATOM 388 CA GLY A 50 -8.239 -35.801 -7.925 1.00 0.00 C
390
+ ATOM 389 C GLY A 50 -6.867 -35.831 -7.279 1.00 0.00 C
391
+ ATOM 390 O GLY A 50 -6.249 -36.892 -7.169 1.00 0.00 O
392
+ ATOM 391 N THR A 51 -6.409 -34.655 -6.820 1.00 0.00 N
393
+ ATOM 392 CA THR A 51 -5.121 -34.566 -6.139 1.00 0.00 C
394
+ ATOM 393 C THR A 51 -5.143 -35.358 -4.835 1.00 0.00 C
395
+ ATOM 394 CB THR A 51 -4.743 -33.102 -5.849 1.00 0.00 C
396
+ ATOM 395 O THR A 51 -4.183 -36.061 -4.513 1.00 0.00 O
397
+ ATOM 396 CG2 THR A 51 -3.391 -33.013 -5.148 1.00 0.00 C
398
+ ATOM 397 OG1 THR A 51 -4.678 -32.377 -7.083 1.00 0.00 O
399
+ ATOM 398 N ALA A 52 -6.273 -35.273 -4.095 1.00 0.00 N
400
+ ATOM 399 CA ALA A 52 -6.421 -36.005 -2.839 1.00 0.00 C
401
+ ATOM 400 C ALA A 52 -6.377 -37.512 -3.075 1.00 0.00 C
402
+ ATOM 401 CB ALA A 52 -7.725 -35.615 -2.147 1.00 0.00 C
403
+ ATOM 402 O ALA A 52 -5.786 -38.252 -2.286 1.00 0.00 O
404
+ ATOM 403 N LEU A 53 -6.898 -37.935 -4.197 1.00 0.00 N
405
+ ATOM 404 CA LEU A 53 -6.923 -39.355 -4.533 1.00 0.00 C
406
+ ATOM 405 C LEU A 53 -5.547 -39.830 -4.986 1.00 0.00 C
407
+ ATOM 406 CB LEU A 53 -7.958 -39.628 -5.627 1.00 0.00 C
408
+ ATOM 407 O LEU A 53 -5.172 -40.979 -4.744 1.00 0.00 O
409
+ ATOM 408 CG LEU A 53 -9.426 -39.524 -5.214 1.00 0.00 C
410
+ ATOM 409 CD1 LEU A 53 -10.333 -39.692 -6.428 1.00 0.00 C
411
+ ATOM 410 CD2 LEU A 53 -9.757 -40.562 -4.146 1.00 0.00 C
412
+ ATOM 411 N ALA A 54 -4.817 -38.967 -5.657 1.00 0.00 N
413
+ ATOM 412 CA ALA A 54 -3.513 -39.314 -6.213 1.00 0.00 C
414
+ ATOM 413 C ALA A 54 -2.457 -39.417 -5.116 1.00 0.00 C
415
+ ATOM 414 CB ALA A 54 -3.089 -38.284 -7.258 1.00 0.00 C
416
+ ATOM 415 O ALA A 54 -1.547 -40.245 -5.197 1.00 0.00 O
417
+ ATOM 416 N ILE A 55 -2.659 -38.510 -4.138 1.00 0.00 N
418
+ ATOM 417 CA ILE A 55 -1.688 -38.445 -3.051 1.00 0.00 C
419
+ ATOM 418 C ILE A 55 -2.402 -38.605 -1.710 1.00 0.00 C
420
+ ATOM 419 CB ILE A 55 -0.895 -37.119 -3.081 1.00 0.00 C
421
+ ATOM 420 O ILE A 55 -2.709 -37.615 -1.042 1.00 0.00 O
422
+ ATOM 421 CG1 ILE A 55 -0.383 -36.835 -4.499 1.00 0.00 C
423
+ ATOM 422 CG2 ILE A 55 0.264 -37.160 -2.080 1.00 0.00 C
424
+ ATOM 423 CD1 ILE A 55 0.282 -35.475 -4.655 1.00 0.00 C
425
+ ATOM 424 N PRO A 56 -2.661 -39.813 -1.212 1.00 0.00 N
426
+ ATOM 425 CA PRO A 56 -3.447 -40.031 0.004 1.00 0.00 C
427
+ ATOM 426 C PRO A 56 -2.785 -39.443 1.248 1.00 0.00 C
428
+ ATOM 427 CB PRO A 56 -3.532 -41.556 0.100 1.00 0.00 C
429
+ ATOM 428 O PRO A 56 -3.473 -39.079 2.205 1.00 0.00 O
430
+ ATOM 429 CG PRO A 56 -3.238 -42.043 -1.282 1.00 0.00 C
431
+ ATOM 430 CD PRO A 56 -2.444 -40.990 -2.000 1.00 0.00 C
432
+ ATOM 431 N GLN A 57 -1.479 -39.283 1.254 1.00 0.00 N
433
+ ATOM 432 CA GLN A 57 -0.780 -38.863 2.464 1.00 0.00 C
434
+ ATOM 433 C GLN A 57 -0.694 -37.342 2.550 1.00 0.00 C
435
+ ATOM 434 CB GLN A 57 0.623 -39.472 2.513 1.00 0.00 C
436
+ ATOM 435 O GLN A 57 -0.154 -36.799 3.515 1.00 0.00 O
437
+ ATOM 436 CG GLN A 57 0.639 -40.990 2.390 1.00 0.00 C
438
+ ATOM 437 CD GLN A 57 1.964 -41.598 2.812 1.00 0.00 C
439
+ ATOM 438 NE2 GLN A 57 2.162 -42.871 2.485 1.00 0.00 N
440
+ ATOM 439 OE1 GLN A 57 2.801 -40.930 3.425 1.00 0.00 O
441
+ ATOM 440 N CYS A 58 -1.348 -36.674 1.541 1.00 0.00 N
442
+ ATOM 441 CA CYS A 58 -1.245 -35.219 1.543 1.00 0.00 C
443
+ ATOM 442 C CYS A 58 -2.385 -34.593 2.338 1.00 0.00 C
444
+ ATOM 443 CB CYS A 58 -1.250 -34.679 0.115 1.00 0.00 C
445
+ ATOM 444 O CYS A 58 -3.421 -35.227 2.549 1.00 0.00 O
446
+ ATOM 445 SG CYS A 58 -2.846 -34.835 -0.717 1.00 0.00 S
447
+ ATOM 446 N ARG A 59 -2.180 -33.502 2.997 1.00 0.00 N
448
+ ATOM 447 CA ARG A 59 -3.219 -32.691 3.625 1.00 0.00 C
449
+ ATOM 448 C ARG A 59 -3.605 -31.514 2.735 1.00 0.00 C
450
+ ATOM 449 CB ARG A 59 -2.756 -32.186 4.992 1.00 0.00 C
451
+ ATOM 450 O ARG A 59 -2.741 -30.758 2.288 1.00 0.00 O
452
+ ATOM 451 CG ARG A 59 -2.585 -33.283 6.030 1.00 0.00 C
453
+ ATOM 452 CD ARG A 59 -2.262 -32.716 7.404 1.00 0.00 C
454
+ ATOM 453 NE ARG A 59 -2.022 -33.774 8.382 1.00 0.00 N
455
+ ATOM 454 NH1 ARG A 59 -1.623 -32.337 10.146 1.00 0.00 N
456
+ ATOM 455 NH2 ARG A 59 -1.527 -34.605 10.465 1.00 0.00 N
457
+ ATOM 456 CZ ARG A 59 -1.724 -33.569 9.662 1.00 0.00 C
458
+ ATOM 457 N LEU A 60 -4.845 -31.441 2.387 1.00 0.00 N
459
+ ATOM 458 CA LEU A 60 -5.317 -30.403 1.478 1.00 0.00 C
460
+ ATOM 459 C LEU A 60 -6.230 -29.420 2.203 1.00 0.00 C
461
+ ATOM 460 CB LEU A 60 -6.057 -31.024 0.291 1.00 0.00 C
462
+ ATOM 461 O LEU A 60 -7.025 -29.819 3.058 1.00 0.00 O
463
+ ATOM 462 CG LEU A 60 -5.213 -31.865 -0.669 1.00 0.00 C
464
+ ATOM 463 CD1 LEU A 60 -5.783 -33.276 -0.778 1.00 0.00 C
465
+ ATOM 464 CD2 LEU A 60 -5.143 -31.204 -2.041 1.00 0.00 C
466
+ ATOM 465 N THR A 61 -6.058 -28.151 2.013 1.00 0.00 N
467
+ ATOM 466 CA THR A 61 -6.991 -27.173 2.559 1.00 0.00 C
468
+ ATOM 467 C THR A 61 -8.287 -27.153 1.753 1.00 0.00 C
469
+ ATOM 468 CB THR A 61 -6.374 -25.762 2.576 1.00 0.00 C
470
+ ATOM 469 O THR A 61 -8.335 -27.660 0.631 1.00 0.00 O
471
+ ATOM 470 CG2 THR A 61 -5.052 -25.750 3.338 1.00 0.00 C
472
+ ATOM 471 OG1 THR A 61 -6.141 -25.331 1.230 1.00 0.00 O
473
+ ATOM 472 N PRO A 62 -9.436 -26.612 2.281 1.00 0.00 N
474
+ ATOM 473 CA PRO A 62 -10.611 -26.343 1.448 1.00 0.00 C
475
+ ATOM 474 C PRO A 62 -10.337 -25.307 0.359 1.00 0.00 C
476
+ ATOM 475 CB PRO A 62 -11.641 -25.819 2.452 1.00 0.00 C
477
+ ATOM 476 O PRO A 62 -9.346 -24.577 0.432 1.00 0.00 O
478
+ ATOM 477 CG PRO A 62 -11.079 -26.164 3.793 1.00 0.00 C
479
+ ATOM 478 CD PRO A 62 -9.592 -26.328 3.659 1.00 0.00 C
480
+ ATOM 479 N LEU A 63 -11.180 -25.395 -0.671 1.00 0.00 N
481
+ ATOM 480 CA LEU A 63 -11.110 -24.345 -1.681 1.00 0.00 C
482
+ ATOM 481 C LEU A 63 -11.398 -22.979 -1.067 1.00 0.00 C
483
+ ATOM 482 CB LEU A 63 -12.099 -24.626 -2.815 1.00 0.00 C
484
+ ATOM 483 O LEU A 63 -12.333 -22.834 -0.277 1.00 0.00 O
485
+ ATOM 484 CG LEU A 63 -11.767 -25.807 -3.727 1.00 0.00 C
486
+ ATOM 485 CD1 LEU A 63 -12.956 -26.136 -4.623 1.00 0.00 C
487
+ ATOM 486 CD2 LEU A 63 -10.528 -25.503 -4.565 1.00 0.00 C
488
+ ATOM 487 N SER A 64 -10.457 -22.170 -1.206 1.00 0.00 N
489
+ ATOM 488 CA SER A 64 -10.618 -20.801 -0.726 1.00 0.00 C
490
+ ATOM 489 C SER A 64 -10.637 -19.808 -1.882 1.00 0.00 C
491
+ ATOM 490 CB SER A 64 -9.495 -20.440 0.249 1.00 0.00 C
492
+ ATOM 491 O SER A 64 -10.206 -20.128 -2.991 1.00 0.00 O
493
+ ATOM 492 OG SER A 64 -9.538 -21.271 1.396 1.00 0.00 O
494
+ ATOM 493 N ARG A 65 -11.368 -18.739 -1.644 1.00 0.00 N
495
+ ATOM 494 CA ARG A 65 -11.499 -17.653 -2.609 1.00 0.00 C
496
+ ATOM 495 C ARG A 65 -10.682 -16.438 -2.181 1.00 0.00 C
497
+ ATOM 496 CB ARG A 65 -12.967 -17.262 -2.784 1.00 0.00 C
498
+ ATOM 497 O ARG A 65 -10.660 -16.083 -1.000 1.00 0.00 O
499
+ ATOM 498 CG ARG A 65 -13.815 -18.335 -3.449 1.00 0.00 C
500
+ ATOM 499 CD ARG A 65 -15.249 -17.869 -3.662 1.00 0.00 C
501
+ ATOM 500 NE ARG A 65 -16.069 -18.911 -4.274 1.00 0.00 N
502
+ ATOM 501 NH1 ARG A 65 -17.965 -17.602 -4.453 1.00 0.00 N
503
+ ATOM 502 NH2 ARG A 65 -17.993 -19.775 -5.183 1.00 0.00 N
504
+ ATOM 503 CZ ARG A 65 -17.340 -18.761 -4.635 1.00 0.00 C
505
+ ATOM 504 N LEU A 66 -9.766 -16.022 -3.043 1.00 0.00 N
506
+ ATOM 505 CA LEU A 66 -9.060 -14.771 -2.792 1.00 0.00 C
507
+ ATOM 506 C LEU A 66 -9.432 -13.719 -3.833 1.00 0.00 C
508
+ ATOM 507 CB LEU A 66 -7.546 -14.998 -2.797 1.00 0.00 C
509
+ ATOM 508 O LEU A 66 -9.644 -14.046 -5.003 1.00 0.00 O
510
+ ATOM 509 CG LEU A 66 -6.980 -15.820 -1.639 1.00 0.00 C
511
+ ATOM 510 CD1 LEU A 66 -5.547 -16.248 -1.943 1.00 0.00 C
512
+ ATOM 511 CD2 LEU A 66 -7.042 -15.027 -0.338 1.00 0.00 C
513
+ ATOM 512 N PRO A 67 -9.658 -12.495 -3.282 1.00 0.00 N
514
+ ATOM 513 CA PRO A 67 -9.688 -11.421 -4.278 1.00 0.00 C
515
+ ATOM 514 C PRO A 67 -8.391 -11.322 -5.078 1.00 0.00 C
516
+ ATOM 515 CB PRO A 67 -9.906 -10.162 -3.434 1.00 0.00 C
517
+ ATOM 516 O PRO A 67 -7.310 -11.581 -4.543 1.00 0.00 O
518
+ ATOM 517 CG PRO A 67 -10.054 -10.663 -2.033 1.00 0.00 C
519
+ ATOM 518 CD PRO A 67 -9.673 -12.116 -2.004 1.00 0.00 C
520
+ ATOM 519 N PHE A 68 -8.336 -11.328 -6.342 1.00 0.00 N
521
+ ATOM 520 CA PHE A 68 -7.184 -11.267 -7.234 1.00 0.00 C
522
+ ATOM 521 C PHE A 68 -6.039 -10.496 -6.587 1.00 0.00 C
523
+ ATOM 522 CB PHE A 68 -7.567 -10.618 -8.567 1.00 0.00 C
524
+ ATOM 523 O PHE A 68 -4.881 -10.911 -6.666 1.00 0.00 O
525
+ ATOM 524 CG PHE A 68 -6.990 -11.313 -9.770 1.00 0.00 C
526
+ ATOM 525 CD1 PHE A 68 -5.790 -10.888 -10.327 1.00 0.00 C
527
+ ATOM 526 CD2 PHE A 68 -7.648 -12.394 -10.344 1.00 0.00 C
528
+ ATOM 527 CE1 PHE A 68 -5.254 -11.530 -11.440 1.00 0.00 C
529
+ ATOM 528 CE2 PHE A 68 -7.117 -13.041 -11.456 1.00 0.00 C
530
+ ATOM 529 CZ PHE A 68 -5.920 -12.607 -12.004 1.00 0.00 C
531
+ ATOM 530 N GLY A 69 -6.295 -9.231 -6.164 1.00 0.00 N
532
+ ATOM 531 CA GLY A 69 -5.177 -8.477 -5.618 1.00 0.00 C
533
+ ATOM 532 C GLY A 69 -4.410 -9.233 -4.550 1.00 0.00 C
534
+ ATOM 533 O GLY A 69 -3.302 -8.842 -4.179 1.00 0.00 O
535
+ ATOM 534 N MET A 70 -5.022 -10.220 -4.014 1.00 0.00 N
536
+ ATOM 535 CA MET A 70 -4.327 -10.880 -2.912 1.00 0.00 C
537
+ ATOM 536 C MET A 70 -3.639 -12.154 -3.389 1.00 0.00 C
538
+ ATOM 537 CB MET A 70 -5.302 -11.204 -1.778 1.00 0.00 C
539
+ ATOM 538 O MET A 70 -2.901 -12.788 -2.631 1.00 0.00 O
540
+ ATOM 539 CG MET A 70 -5.801 -9.980 -1.029 1.00 0.00 C
541
+ ATOM 540 SD MET A 70 -6.311 -10.366 0.689 1.00 0.00 S
542
+ ATOM 541 CE MET A 70 -7.832 -11.302 0.369 1.00 0.00 C
543
+ ATOM 542 N ALA A 71 -3.845 -12.599 -4.662 1.00 0.00 N
544
+ ATOM 543 CA ALA A 71 -3.222 -13.824 -5.157 1.00 0.00 C
545
+ ATOM 544 C ALA A 71 -1.729 -13.621 -5.400 1.00 0.00 C
546
+ ATOM 545 CB ALA A 71 -3.908 -14.290 -6.439 1.00 0.00 C
547
+ ATOM 546 O ALA A 71 -1.298 -12.529 -5.777 1.00 0.00 O
548
+ ATOM 547 N PRO A 72 -0.813 -14.540 -4.899 1.00 0.00 N
549
+ ATOM 548 CA PRO A 72 0.635 -14.408 -5.080 1.00 0.00 C
550
+ ATOM 549 C PRO A 72 1.053 -14.452 -6.548 1.00 0.00 C
551
+ ATOM 550 CB PRO A 72 1.197 -15.610 -4.316 1.00 0.00 C
552
+ ATOM 551 O PRO A 72 0.527 -15.259 -7.319 1.00 0.00 O
553
+ ATOM 552 CG PRO A 72 0.008 -16.469 -4.028 1.00 0.00 C
554
+ ATOM 553 CD PRO A 72 -1.232 -15.700 -4.382 1.00 0.00 C
555
+ ATOM 554 N GLY A 73 1.425 -13.252 -7.215 1.00 0.00 N
556
+ ATOM 555 CA GLY A 73 2.183 -13.107 -8.447 1.00 0.00 C
557
+ ATOM 556 C GLY A 73 1.369 -12.512 -9.581 1.00 0.00 C
558
+ ATOM 557 O GLY A 73 0.234 -12.075 -9.376 1.00 0.00 O
559
+ ATOM 558 N PRO A 74 1.937 -11.940 -10.709 1.00 0.00 N
560
+ ATOM 559 CA PRO A 74 1.239 -11.358 -11.858 1.00 0.00 C
561
+ ATOM 560 C PRO A 74 0.173 -12.289 -12.434 1.00 0.00 C
562
+ ATOM 561 CB PRO A 74 2.363 -11.124 -12.871 1.00 0.00 C
563
+ ATOM 562 O PRO A 74 0.494 -13.377 -12.919 1.00 0.00 O
564
+ ATOM 563 CG PRO A 74 3.508 -11.944 -12.368 1.00 0.00 C
565
+ ATOM 564 CD PRO A 74 3.216 -12.353 -10.953 1.00 0.00 C
566
+ ATOM 565 N GLY A 75 -0.933 -12.557 -11.746 1.00 0.00 N
567
+ ATOM 566 CA GLY A 75 -2.108 -13.151 -12.364 1.00 0.00 C
568
+ ATOM 567 C GLY A 75 -2.658 -12.328 -13.513 1.00 0.00 C
569
+ ATOM 568 O GLY A 75 -2.095 -11.290 -13.866 1.00 0.00 O
570
+ ATOM 569 N PRO A 76 -3.150 -12.977 -14.644 1.00 0.00 N
571
+ ATOM 570 CA PRO A 76 -3.736 -12.081 -15.643 1.00 0.00 C
572
+ ATOM 571 C PRO A 76 -4.189 -10.749 -15.048 1.00 0.00 C
573
+ ATOM 572 CB PRO A 76 -4.933 -12.877 -16.171 1.00 0.00 C
574
+ ATOM 573 O PRO A 76 -4.630 -10.701 -13.897 1.00 0.00 O
575
+ ATOM 574 CG PRO A 76 -5.048 -14.049 -15.250 1.00 0.00 C
576
+ ATOM 575 CD PRO A 76 -3.846 -14.070 -14.351 1.00 0.00 C
577
+ ATOM 576 N GLN A 77 -3.390 -9.584 -15.378 1.00 0.00 N
578
+ ATOM 577 CA GLN A 77 -3.862 -8.217 -15.185 1.00 0.00 C
579
+ ATOM 578 C GLN A 77 -5.385 -8.145 -15.257 1.00 0.00 C
580
+ ATOM 579 CB GLN A 77 -3.243 -7.283 -16.228 1.00 0.00 C
581
+ ATOM 580 O GLN A 77 -6.014 -8.913 -15.988 1.00 0.00 O
582
+ ATOM 581 CG GLN A 77 -1.759 -7.020 -16.012 1.00 0.00 C
583
+ ATOM 582 CD GLN A 77 -1.433 -5.541 -15.921 1.00 0.00 C
584
+ ATOM 583 NE2 GLN A 77 -0.208 -5.227 -15.515 1.00 0.00 N
585
+ ATOM 584 OE1 GLN A 77 -2.276 -4.686 -16.215 1.00 0.00 O
586
+ ATOM 585 N PRO A 78 -6.043 -7.923 -14.055 1.00 0.00 N
587
+ ATOM 586 CA PRO A 78 -7.478 -7.696 -14.242 1.00 0.00 C
588
+ ATOM 587 C PRO A 78 -7.823 -7.242 -15.658 1.00 0.00 C
589
+ ATOM 588 CB PRO A 78 -7.797 -6.598 -13.224 1.00 0.00 C
590
+ ATOM 589 O PRO A 78 -7.218 -6.298 -16.172 1.00 0.00 O
591
+ ATOM 590 CG PRO A 78 -6.470 -6.199 -12.664 1.00 0.00 C
592
+ ATOM 591 CD PRO A 78 -5.415 -7.091 -13.254 1.00 0.00 C
593
+ ATOM 592 N GLY A 79 -7.693 -7.992 -16.633 1.00 0.00 N
594
+ ATOM 593 CA GLY A 79 -8.576 -7.515 -17.685 1.00 0.00 C
595
+ ATOM 594 C GLY A 79 -9.973 -7.191 -17.191 1.00 0.00 C
596
+ ATOM 595 O GLY A 79 -10.249 -7.278 -15.992 1.00 0.00 O
597
+ ATOM 596 N PRO A 80 -10.605 -6.136 -17.741 1.00 0.00 N
598
+ ATOM 597 CA PRO A 80 -11.984 -5.817 -17.365 1.00 0.00 C
599
+ ATOM 598 C PRO A 80 -12.794 -7.057 -16.991 1.00 0.00 C
600
+ ATOM 599 CB PRO A 80 -12.549 -5.157 -18.625 1.00 0.00 C
601
+ ATOM 600 O PRO A 80 -13.391 -7.695 -17.861 1.00 0.00 O
602
+ ATOM 601 CG PRO A 80 -11.496 -5.356 -19.666 1.00 0.00 C
603
+ ATOM 602 CD PRO A 80 -10.281 -5.946 -19.009 1.00 0.00 C
604
+ ATOM 603 N LEU A 81 -12.152 -8.144 -16.466 1.00 0.00 N
605
+ ATOM 604 CA LEU A 81 -12.998 -9.239 -16.002 1.00 0.00 C
606
+ ATOM 605 C LEU A 81 -13.328 -9.080 -14.522 1.00 0.00 C
607
+ ATOM 606 CB LEU A 81 -12.312 -10.585 -16.243 1.00 0.00 C
608
+ ATOM 607 O LEU A 81 -12.427 -8.918 -13.695 1.00 0.00 O
609
+ ATOM 608 CG LEU A 81 -12.447 -11.174 -17.649 1.00 0.00 C
610
+ ATOM 609 CD1 LEU A 81 -11.213 -11.999 -17.999 1.00 0.00 C
611
+ ATOM 610 CD2 LEU A 81 -13.711 -12.020 -17.755 1.00 0.00 C
612
+ ATOM 611 N ARG A 82 -14.265 -8.239 -14.106 1.00 0.00 N
613
+ ATOM 612 CA ARG A 82 -15.401 -8.338 -13.195 1.00 0.00 C
614
+ ATOM 613 C ARG A 82 -15.293 -9.582 -12.319 1.00 0.00 C
615
+ ATOM 614 CB ARG A 82 -16.718 -8.360 -13.975 1.00 0.00 C
616
+ ATOM 615 O ARG A 82 -15.008 -10.675 -12.815 1.00 0.00 O
617
+ ATOM 616 CG ARG A 82 -17.277 -6.979 -14.276 1.00 0.00 C
618
+ ATOM 617 CD ARG A 82 -18.697 -7.053 -14.822 1.00 0.00 C
619
+ ATOM 618 NE ARG A 82 -19.228 -5.727 -15.122 1.00 0.00 N
620
+ ATOM 619 NH1 ARG A 82 -21.320 -6.479 -15.749 1.00 0.00 N
621
+ ATOM 620 NH2 ARG A 82 -20.841 -4.239 -15.798 1.00 0.00 N
622
+ ATOM 621 CZ ARG A 82 -20.462 -5.484 -15.556 1.00 0.00 C
623
+ ATOM 622 N GLU A 83 -14.276 -9.704 -11.328 1.00 0.00 N
624
+ ATOM 623 CA GLU A 83 -14.303 -10.565 -10.150 1.00 0.00 C
625
+ ATOM 624 C GLU A 83 -13.441 -11.807 -10.355 1.00 0.00 C
626
+ ATOM 625 CB GLU A 83 -15.740 -10.970 -9.812 1.00 0.00 C
627
+ ATOM 626 O GLU A 83 -13.905 -12.807 -10.908 1.00 0.00 O
628
+ ATOM 627 CG GLU A 83 -16.593 -9.828 -9.280 1.00 0.00 C
629
+ ATOM 628 CD GLU A 83 -17.953 -10.279 -8.772 1.00 0.00 C
630
+ ATOM 629 OE1 GLU A 83 -18.256 -11.492 -8.847 1.00 0.00 O
631
+ ATOM 630 OE2 GLU A 83 -18.721 -9.414 -8.297 1.00 0.00 O
632
+ ATOM 631 N SER A 84 -12.351 -11.788 -11.028 1.00 0.00 N
633
+ ATOM 632 CA SER A 84 -11.520 -12.976 -11.197 1.00 0.00 C
634
+ ATOM 633 C SER A 84 -11.010 -13.490 -9.854 1.00 0.00 C
635
+ ATOM 634 CB SER A 84 -10.337 -12.676 -12.119 1.00 0.00 C
636
+ ATOM 635 O SER A 84 -10.532 -12.711 -9.028 1.00 0.00 O
637
+ ATOM 636 OG SER A 84 -9.649 -11.513 -11.694 1.00 0.00 O
638
+ ATOM 637 N ILE A 85 -11.983 -14.042 -9.036 1.00 0.00 N
639
+ ATOM 638 CA ILE A 85 -11.729 -14.859 -7.855 1.00 0.00 C
640
+ ATOM 639 C ILE A 85 -10.709 -15.946 -8.188 1.00 0.00 C
641
+ ATOM 640 CB ILE A 85 -13.031 -15.492 -7.315 1.00 0.00 C
642
+ ATOM 641 O ILE A 85 -10.765 -16.549 -9.262 1.00 0.00 O
643
+ ATOM 642 CG1 ILE A 85 -14.052 -14.403 -6.971 1.00 0.00 C
644
+ ATOM 643 CG2 ILE A 85 -12.739 -16.374 -6.097 1.00 0.00 C
645
+ ATOM 644 CD1 ILE A 85 -15.423 -14.940 -6.581 1.00 0.00 C
646
+ ATOM 645 N VAL A 86 -9.560 -15.841 -7.466 1.00 0.00 N
647
+ ATOM 646 CA VAL A 86 -8.608 -16.947 -7.446 1.00 0.00 C
648
+ ATOM 647 C VAL A 86 -9.084 -18.019 -6.470 1.00 0.00 C
649
+ ATOM 648 CB VAL A 86 -7.191 -16.467 -7.061 1.00 0.00 C
650
+ ATOM 649 O VAL A 86 -9.451 -17.716 -5.331 1.00 0.00 O
651
+ ATOM 650 CG1 VAL A 86 -6.210 -17.638 -7.048 1.00 0.00 C
652
+ ATOM 651 CG2 VAL A 86 -6.716 -15.378 -8.022 1.00 0.00 C
653
+ ATOM 652 N CYS A 87 -9.631 -19.125 -7.009 1.00 0.00 N
654
+ ATOM 653 CA CYS A 87 -9.784 -20.274 -6.123 1.00 0.00 C
655
+ ATOM 654 C CYS A 87 -8.456 -20.998 -5.935 1.00 0.00 C
656
+ ATOM 655 CB CYS A 87 -10.829 -21.241 -6.677 1.00 0.00 C
657
+ ATOM 656 O CYS A 87 -7.619 -21.015 -6.840 1.00 0.00 O
658
+ ATOM 657 SG CYS A 87 -12.488 -20.537 -6.789 1.00 0.00 S
659
+ ATOM 658 N TYR A 88 -8.223 -21.268 -4.730 1.00 0.00 N
660
+ ATOM 659 CA TYR A 88 -6.972 -21.982 -4.503 1.00 0.00 C
661
+ ATOM 660 C TYR A 88 -7.139 -23.050 -3.429 1.00 0.00 C
662
+ ATOM 661 CB TYR A 88 -5.862 -21.006 -4.101 1.00 0.00 C
663
+ ATOM 662 O TYR A 88 -8.114 -23.033 -2.674 1.00 0.00 O
664
+ ATOM 663 CG TYR A 88 -6.019 -20.449 -2.707 1.00 0.00 C
665
+ ATOM 664 CD1 TYR A 88 -6.872 -19.376 -2.458 1.00 0.00 C
666
+ ATOM 665 CD2 TYR A 88 -5.317 -20.993 -1.638 1.00 0.00 C
667
+ ATOM 666 CE1 TYR A 88 -7.019 -18.857 -1.175 1.00 0.00 C
668
+ ATOM 667 CE2 TYR A 88 -5.456 -20.482 -0.351 1.00 0.00 C
669
+ ATOM 668 OH TYR A 88 -6.450 -18.908 1.141 1.00 0.00 O
670
+ ATOM 669 CZ TYR A 88 -6.308 -19.417 -0.130 1.00 0.00 C
671
+ ATOM 670 N PHE A 89 -6.342 -23.975 -3.438 1.00 0.00 N
672
+ ATOM 671 CA PHE A 89 -6.115 -24.903 -2.337 1.00 0.00 C
673
+ ATOM 672 C PHE A 89 -4.630 -25.205 -2.182 1.00 0.00 C
674
+ ATOM 673 CB PHE A 89 -6.896 -26.203 -2.557 1.00 0.00 C
675
+ ATOM 674 O PHE A 89 -3.844 -24.972 -3.102 1.00 0.00 O
676
+ ATOM 675 CG PHE A 89 -6.453 -26.978 -3.769 1.00 0.00 C
677
+ ATOM 676 CD1 PHE A 89 -6.987 -26.700 -5.022 1.00 0.00 C
678
+ ATOM 677 CD2 PHE A 89 -5.504 -27.985 -3.655 1.00 0.00 C
679
+ ATOM 678 CE1 PHE A 89 -6.580 -27.417 -6.145 1.00 0.00 C
680
+ ATOM 679 CE2 PHE A 89 -5.092 -28.704 -4.773 1.00 0.00 C
681
+ ATOM 680 CZ PHE A 89 -5.633 -28.419 -6.017 1.00 0.00 C
682
+ ATOM 681 N MET A 90 -4.332 -25.633 -1.029 1.00 0.00 N
683
+ ATOM 682 CA MET A 90 -2.942 -25.935 -0.699 1.00 0.00 C
684
+ ATOM 683 C MET A 90 -2.753 -27.428 -0.452 1.00 0.00 C
685
+ ATOM 684 CB MET A 90 -2.496 -25.141 0.529 1.00 0.00 C
686
+ ATOM 685 O MET A 90 -3.628 -28.083 0.117 1.00 0.00 O
687
+ ATOM 686 CG MET A 90 -2.489 -23.636 0.318 1.00 0.00 C
688
+ ATOM 687 SD MET A 90 -1.813 -22.726 1.760 1.00 0.00 S
689
+ ATOM 688 CE MET A 90 -3.206 -22.875 2.915 1.00 0.00 C
690
+ ATOM 689 N VAL A 91 -1.653 -27.893 -0.920 1.00 0.00 N
691
+ ATOM 690 CA VAL A 91 -1.252 -29.278 -0.695 1.00 0.00 C
692
+ ATOM 691 C VAL A 91 -0.001 -29.318 0.181 1.00 0.00 C
693
+ ATOM 692 CB VAL A 91 -0.993 -30.018 -2.028 1.00 0.00 C
694
+ ATOM 693 O VAL A 91 1.042 -28.776 -0.191 1.00 0.00 O
695
+ ATOM 694 CG1 VAL A 91 -0.763 -31.507 -1.782 1.00 0.00 C
696
+ ATOM 695 CG2 VAL A 91 -2.161 -29.805 -2.990 1.00 0.00 C
697
+ ATOM 696 N PHE A 92 -0.181 -29.835 1.332 1.00 0.00 N
698
+ ATOM 697 CA PHE A 92 0.957 -29.999 2.230 1.00 0.00 C
699
+ ATOM 698 C PHE A 92 1.675 -31.315 1.958 1.00 0.00 C
700
+ ATOM 699 CB PHE A 92 0.502 -29.942 3.692 1.00 0.00 C
701
+ ATOM 700 O PHE A 92 1.047 -32.375 1.917 1.00 0.00 O
702
+ ATOM 701 CG PHE A 92 -0.078 -28.613 4.095 1.00 0.00 C
703
+ ATOM 702 CD1 PHE A 92 0.717 -27.647 4.701 1.00 0.00 C
704
+ ATOM 703 CD2 PHE A 92 -1.418 -28.328 3.867 1.00 0.00 C
705
+ ATOM 704 CE1 PHE A 92 0.183 -26.416 5.076 1.00 0.00 C
706
+ ATOM 705 CE2 PHE A 92 -1.959 -27.101 4.239 1.00 0.00 C
707
+ ATOM 706 CZ PHE A 92 -1.157 -26.146 4.843 1.00 0.00 C
708
+ ATOM 707 N LEU A 93 2.951 -31.149 1.756 1.00 0.00 N
709
+ ATOM 708 CA LEU A 93 3.779 -32.295 1.393 1.00 0.00 C
710
+ ATOM 709 C LEU A 93 5.036 -32.351 2.254 1.00 0.00 C
711
+ ATOM 710 CB LEU A 93 4.162 -32.232 -0.088 1.00 0.00 C
712
+ ATOM 711 O LEU A 93 5.448 -31.339 2.826 1.00 0.00 O
713
+ ATOM 712 CG LEU A 93 3.010 -32.330 -1.090 1.00 0.00 C
714
+ ATOM 713 CD1 LEU A 93 3.433 -31.759 -2.439 1.00 0.00 C
715
+ ATOM 714 CD2 LEU A 93 2.549 -33.776 -1.236 1.00 0.00 C
716
+ ATOM 715 N GLN A 94 5.644 -33.543 2.265 1.00 0.00 N
717
+ ATOM 716 CA GLN A 94 6.713 -33.803 3.223 1.00 0.00 C
718
+ ATOM 717 C GLN A 94 8.058 -33.313 2.693 1.00 0.00 C
719
+ ATOM 718 CB GLN A 94 6.791 -35.296 3.550 1.00 0.00 C
720
+ ATOM 719 O GLN A 94 8.948 -32.963 3.472 1.00 0.00 O
721
+ ATOM 720 CG GLN A 94 5.641 -35.797 4.413 1.00 0.00 C
722
+ ATOM 721 CD GLN A 94 5.764 -37.269 4.757 1.00 0.00 C
723
+ ATOM 722 NE2 GLN A 94 4.999 -37.712 5.749 1.00 0.00 N
724
+ ATOM 723 OE1 GLN A 94 6.540 -38.003 4.137 1.00 0.00 O
725
+ ATOM 724 N THR A 95 8.223 -33.297 1.430 1.00 0.00 N
726
+ ATOM 725 CA THR A 95 9.522 -32.918 0.886 1.00 0.00 C
727
+ ATOM 726 C THR A 95 9.365 -31.864 -0.207 1.00 0.00 C
728
+ ATOM 727 CB THR A 95 10.269 -34.139 0.319 1.00 0.00 C
729
+ ATOM 728 O THR A 95 8.321 -31.791 -0.861 1.00 0.00 O
730
+ ATOM 729 CG2 THR A 95 10.351 -35.260 1.351 1.00 0.00 C
731
+ ATOM 730 OG1 THR A 95 9.577 -34.621 -0.839 1.00 0.00 O
732
+ ATOM 731 N HIS A 96 10.390 -30.921 -0.366 1.00 0.00 N
733
+ ATOM 732 CA HIS A 96 10.438 -29.924 -1.429 1.00 0.00 C
734
+ ATOM 733 C HIS A 96 10.313 -30.577 -2.803 1.00 0.00 C
735
+ ATOM 734 CB HIS A 96 11.735 -29.116 -1.348 1.00 0.00 C
736
+ ATOM 735 O HIS A 96 9.572 -30.091 -3.660 1.00 0.00 O
737
+ ATOM 736 CG HIS A 96 11.872 -28.091 -2.429 1.00 0.00 C
738
+ ATOM 737 CD2 HIS A 96 11.260 -26.896 -2.603 1.00 0.00 C
739
+ ATOM 738 ND1 HIS A 96 12.724 -28.249 -3.500 1.00 0.00 N
740
+ ATOM 739 CE1 HIS A 96 12.631 -27.191 -4.288 1.00 0.00 C
741
+ ATOM 740 NE2 HIS A 96 11.751 -26.355 -3.766 1.00 0.00 N
742
+ ATOM 741 N ILE A 97 10.982 -31.644 -2.970 1.00 0.00 N
743
+ ATOM 742 CA ILE A 97 11.040 -32.281 -4.281 1.00 0.00 C
744
+ ATOM 743 C ILE A 97 9.655 -32.799 -4.664 1.00 0.00 C
745
+ ATOM 744 CB ILE A 97 12.070 -33.433 -4.306 1.00 0.00 C
746
+ ATOM 745 O ILE A 97 9.225 -32.651 -5.811 1.00 0.00 O
747
+ ATOM 746 CG1 ILE A 97 13.494 -32.879 -4.180 1.00 0.00 C
748
+ ATOM 747 CG2 ILE A 97 11.917 -34.267 -5.581 1.00 0.00 C
749
+ ATOM 748 CD1 ILE A 97 14.556 -33.948 -3.966 1.00 0.00 C
750
+ ATOM 749 N PHE A 98 8.978 -33.357 -3.667 1.00 0.00 N
751
+ ATOM 750 CA PHE A 98 7.633 -33.835 -3.967 1.00 0.00 C
752
+ ATOM 751 C PHE A 98 6.726 -32.680 -4.373 1.00 0.00 C
753
+ ATOM 752 CB PHE A 98 7.041 -34.569 -2.761 1.00 0.00 C
754
+ ATOM 753 O PHE A 98 5.917 -32.812 -5.294 1.00 0.00 O
755
+ ATOM 754 CG PHE A 98 6.009 -35.603 -3.125 1.00 0.00 C
756
+ ATOM 755 CD1 PHE A 98 5.915 -36.081 -4.425 1.00 0.00 C
757
+ ATOM 756 CD2 PHE A 98 5.133 -36.095 -2.165 1.00 0.00 C
758
+ ATOM 757 CE1 PHE A 98 4.961 -37.038 -4.766 1.00 0.00 C
759
+ ATOM 758 CE2 PHE A 98 4.179 -37.051 -2.498 1.00 0.00 C
760
+ ATOM 759 CZ PHE A 98 4.093 -37.520 -3.799 1.00 0.00 C
761
+ ATOM 760 N ALA A 99 6.912 -31.536 -3.681 1.00 0.00 N
762
+ ATOM 761 CA ALA A 99 6.110 -30.362 -4.015 1.00 0.00 C
763
+ ATOM 762 C ALA A 99 6.403 -29.884 -5.435 1.00 0.00 C
764
+ ATOM 763 CB ALA A 99 6.371 -29.237 -3.015 1.00 0.00 C
765
+ ATOM 764 O ALA A 99 5.487 -29.508 -6.170 1.00 0.00 O
766
+ ATOM 765 N GLU A 100 7.686 -29.939 -5.874 1.00 0.00 N
767
+ ATOM 766 CA GLU A 100 8.071 -29.510 -7.216 1.00 0.00 C
768
+ ATOM 767 C GLU A 100 7.559 -30.483 -8.274 1.00 0.00 C
769
+ ATOM 768 CB GLU A 100 9.592 -29.371 -7.320 1.00 0.00 C
770
+ ATOM 769 O GLU A 100 7.115 -30.066 -9.346 1.00 0.00 O
771
+ ATOM 770 CG GLU A 100 10.148 -28.144 -6.611 1.00 0.00 C
772
+ ATOM 771 CD GLU A 100 9.741 -26.835 -7.270 1.00 0.00 C
773
+ ATOM 772 OE1 GLU A 100 9.376 -26.846 -8.468 1.00 0.00 O
774
+ ATOM 773 OE2 GLU A 100 9.788 -25.791 -6.584 1.00 0.00 O
775
+ ATOM 774 N VAL A 101 7.576 -31.736 -7.904 1.00 0.00 N
776
+ ATOM 775 CA VAL A 101 7.084 -32.750 -8.831 1.00 0.00 C
777
+ ATOM 776 C VAL A 101 5.576 -32.595 -9.015 1.00 0.00 C
778
+ ATOM 777 CB VAL A 101 7.417 -34.177 -8.341 1.00 0.00 C
779
+ ATOM 778 O VAL A 101 5.068 -32.687 -10.135 1.00 0.00 O
780
+ ATOM 779 CG1 VAL A 101 6.679 -35.222 -9.177 1.00 0.00 C
781
+ ATOM 780 CG2 VAL A 101 8.925 -34.419 -8.387 1.00 0.00 C
782
+ ATOM 781 N LEU A 102 4.917 -32.369 -7.933 1.00 0.00 N
783
+ ATOM 782 CA LEU A 102 3.475 -32.159 -8.014 1.00 0.00 C
784
+ ATOM 783 C LEU A 102 3.152 -30.935 -8.863 1.00 0.00 C
785
+ ATOM 784 CB LEU A 102 2.877 -31.996 -6.615 1.00 0.00 C
786
+ ATOM 785 O LEU A 102 2.235 -30.970 -9.687 1.00 0.00 O
787
+ ATOM 786 CG LEU A 102 1.374 -31.721 -6.548 1.00 0.00 C
788
+ ATOM 787 CD1 LEU A 102 0.596 -32.869 -7.180 1.00 0.00 C
789
+ ATOM 788 CD2 LEU A 102 0.934 -31.502 -5.104 1.00 0.00 C
790
+ ATOM 789 N LYS A 103 3.877 -29.839 -8.583 1.00 0.00 N
791
+ ATOM 790 CA LYS A 103 3.711 -28.616 -9.362 1.00 0.00 C
792
+ ATOM 791 C LYS A 103 3.819 -28.898 -10.858 1.00 0.00 C
793
+ ATOM 792 CB LYS A 103 4.748 -27.571 -8.949 1.00 0.00 C
794
+ ATOM 793 O LYS A 103 2.958 -28.482 -11.637 1.00 0.00 O
795
+ ATOM 794 CG LYS A 103 4.810 -26.362 -9.872 1.00 0.00 C
796
+ ATOM 795 CD LYS A 103 5.922 -25.405 -9.465 1.00 0.00 C
797
+ ATOM 796 CE LYS A 103 6.147 -24.328 -10.518 1.00 0.00 C
798
+ ATOM 797 NZ LYS A 103 7.246 -23.394 -10.129 1.00 0.00 N
799
+ ATOM 798 N ASP A 104 4.851 -29.632 -11.265 1.00 0.00 N
800
+ ATOM 799 CA ASP A 104 5.058 -29.955 -12.674 1.00 0.00 C
801
+ ATOM 800 C ASP A 104 3.964 -30.886 -13.190 1.00 0.00 C
802
+ ATOM 801 CB ASP A 104 6.434 -30.592 -12.882 1.00 0.00 C
803
+ ATOM 802 O ASP A 104 3.483 -30.723 -14.314 1.00 0.00 O
804
+ ATOM 803 CG ASP A 104 7.577 -29.610 -12.700 1.00 0.00 C
805
+ ATOM 804 OD1 ASP A 104 7.345 -28.383 -12.776 1.00 0.00 O
806
+ ATOM 805 OD2 ASP A 104 8.721 -30.065 -12.483 1.00 0.00 O
807
+ ATOM 806 N ALA A 105 3.583 -31.834 -12.355 1.00 0.00 N
808
+ ATOM 807 CA ALA A 105 2.553 -32.795 -12.740 1.00 0.00 C
809
+ ATOM 808 C ALA A 105 1.216 -32.100 -12.975 1.00 0.00 C
810
+ ATOM 809 CB ALA A 105 2.408 -33.875 -11.672 1.00 0.00 C
811
+ ATOM 810 O ALA A 105 0.522 -32.388 -13.953 1.00 0.00 O
812
+ ATOM 811 N ILE A 106 0.809 -31.193 -12.053 1.00 0.00 N
813
+ ATOM 812 CA ILE A 106 -0.455 -30.476 -12.185 1.00 0.00 C
814
+ ATOM 813 C ILE A 106 -0.421 -29.597 -13.432 1.00 0.00 C
815
+ ATOM 814 CB ILE A 106 -0.752 -29.621 -10.933 1.00 0.00 C
816
+ ATOM 815 O ILE A 106 -1.393 -29.545 -14.190 1.00 0.00 O
817
+ ATOM 816 CG1 ILE A 106 -1.123 -30.519 -9.748 1.00 0.00 C
818
+ ATOM 817 CG2 ILE A 106 -1.864 -28.608 -11.223 1.00 0.00 C
819
+ ATOM 818 CD1 ILE A 106 -1.310 -29.768 -8.436 1.00 0.00 C
820
+ ATOM 819 N LYS A 107 0.728 -28.909 -13.680 1.00 0.00 N
821
+ ATOM 820 CA LYS A 107 0.883 -28.066 -14.863 1.00 0.00 C
822
+ ATOM 821 C LYS A 107 0.737 -28.884 -16.143 1.00 0.00 C
823
+ ATOM 822 CB LYS A 107 2.241 -27.361 -14.844 1.00 0.00 C
824
+ ATOM 823 O LYS A 107 0.057 -28.462 -17.080 1.00 0.00 O
825
+ ATOM 824 CG LYS A 107 2.293 -26.144 -13.933 1.00 0.00 C
826
+ ATOM 825 CD LYS A 107 3.647 -25.449 -14.006 1.00 0.00 C
827
+ ATOM 826 CE LYS A 107 3.680 -24.196 -13.140 1.00 0.00 C
828
+ ATOM 827 NZ LYS A 107 5.019 -23.534 -13.176 1.00 0.00 N
829
+ ATOM 828 N ASP A 108 1.385 -30.024 -16.139 1.00 0.00 N
830
+ ATOM 829 CA ASP A 108 1.337 -30.890 -17.312 1.00 0.00 C
831
+ ATOM 830 C ASP A 108 -0.074 -31.427 -17.542 1.00 0.00 C
832
+ ATOM 831 CB ASP A 108 2.324 -32.051 -17.165 1.00 0.00 C
833
+ ATOM 832 O ASP A 108 -0.522 -31.542 -18.685 1.00 0.00 O
834
+ ATOM 833 CG ASP A 108 3.773 -31.621 -17.314 1.00 0.00 C
835
+ ATOM 834 OD1 ASP A 108 4.027 -30.482 -17.764 1.00 0.00 O
836
+ ATOM 835 OD2 ASP A 108 4.667 -32.427 -16.981 1.00 0.00 O
837
+ ATOM 836 N LEU A 109 -0.767 -31.739 -16.474 1.00 0.00 N
838
+ ATOM 837 CA LEU A 109 -2.112 -32.296 -16.553 1.00 0.00 C
839
+ ATOM 838 C LEU A 109 -3.087 -31.281 -17.139 1.00 0.00 C
840
+ ATOM 839 CB LEU A 109 -2.590 -32.740 -15.167 1.00 0.00 C
841
+ ATOM 840 O LEU A 109 -3.902 -31.623 -17.999 1.00 0.00 O
842
+ ATOM 841 CG LEU A 109 -3.941 -33.454 -15.112 1.00 0.00 C
843
+ ATOM 842 CD1 LEU A 109 -3.817 -34.865 -15.681 1.00 0.00 C
844
+ ATOM 843 CD2 LEU A 109 -4.469 -33.493 -13.683 1.00 0.00 C
845
+ ATOM 844 N VAL A 110 -3.045 -30.048 -16.670 1.00 0.00 N
846
+ ATOM 845 CA VAL A 110 -4.008 -29.019 -17.051 1.00 0.00 C
847
+ ATOM 846 C VAL A 110 -3.700 -28.519 -18.460 1.00 0.00 C
848
+ ATOM 847 CB VAL A 110 -4.002 -27.840 -16.053 1.00 0.00 C
849
+ ATOM 848 O VAL A 110 -4.605 -28.104 -19.189 1.00 0.00 O
850
+ ATOM 849 CG1 VAL A 110 -5.011 -26.773 -16.471 1.00 0.00 C
851
+ ATOM 850 CG2 VAL A 110 -4.298 -28.336 -14.639 1.00 0.00 C
852
+ ATOM 851 N MET A 111 -2.472 -28.531 -18.934 1.00 0.00 N
853
+ ATOM 852 CA MET A 111 -2.079 -28.075 -20.264 1.00 0.00 C
854
+ ATOM 853 C MET A 111 -2.399 -29.129 -21.318 1.00 0.00 C
855
+ ATOM 854 CB MET A 111 -0.587 -27.737 -20.299 1.00 0.00 C
856
+ ATOM 855 O MET A 111 -2.437 -28.829 -22.513 1.00 0.00 O
857
+ ATOM 856 CG MET A 111 -0.213 -26.529 -19.456 1.00 0.00 C
858
+ ATOM 857 SD MET A 111 -0.847 -24.957 -20.157 1.00 0.00 S
859
+ ATOM 858 CE MET A 111 0.213 -24.811 -21.623 1.00 0.00 C
860
+ ATOM 859 N THR A 112 -2.592 -30.387 -21.037 1.00 0.00 N
861
+ ATOM 860 CA THR A 112 -2.880 -31.412 -22.033 1.00 0.00 C
862
+ ATOM 861 C THR A 112 -4.351 -31.376 -22.435 1.00 0.00 C
863
+ ATOM 862 CB THR A 112 -2.521 -32.816 -21.511 1.00 0.00 C
864
+ ATOM 863 O THR A 112 -4.737 -31.961 -23.450 1.00 0.00 O
865
+ ATOM 864 CG2 THR A 112 -1.010 -33.025 -21.493 1.00 0.00 C
866
+ ATOM 865 OG1 THR A 112 -3.030 -32.968 -20.180 1.00 0.00 O
867
+ ATOM 866 N LYS A 113 -5.170 -30.485 -21.838 1.00 0.00 N
868
+ ATOM 867 CA LYS A 113 -6.592 -30.454 -22.167 1.00 0.00 C
869
+ ATOM 868 C LYS A 113 -6.926 -29.261 -23.058 1.00 0.00 C
870
+ ATOM 869 CB LYS A 113 -7.437 -30.411 -20.894 1.00 0.00 C
871
+ ATOM 870 O LYS A 113 -6.199 -28.265 -23.067 1.00 0.00 O
872
+ ATOM 871 CG LYS A 113 -7.379 -31.687 -20.068 1.00 0.00 C
873
+ ATOM 872 CD LYS A 113 -8.522 -31.757 -19.063 1.00 0.00 C
874
+ ATOM 873 CE LYS A 113 -8.416 -32.992 -18.179 1.00 0.00 C
875
+ ATOM 874 NZ LYS A 113 -9.533 -33.061 -17.189 1.00 0.00 N
876
+ ATOM 875 N PRO A 114 -7.630 -29.476 -24.316 1.00 0.00 N
877
+ ATOM 876 CA PRO A 114 -7.868 -28.613 -25.474 1.00 0.00 C
878
+ ATOM 877 C PRO A 114 -8.510 -27.280 -25.094 1.00 0.00 C
879
+ ATOM 878 CB PRO A 114 -8.813 -29.444 -26.346 1.00 0.00 C
880
+ ATOM 879 O PRO A 114 -9.578 -27.259 -24.477 1.00 0.00 O
881
+ ATOM 880 CG PRO A 114 -9.152 -30.637 -25.511 1.00 0.00 C
882
+ ATOM 881 CD PRO A 114 -8.330 -30.589 -24.255 1.00 0.00 C
883
+ ATOM 882 N ALA A 115 -7.660 -26.334 -24.197 1.00 0.00 N
884
+ ATOM 883 CA ALA A 115 -7.573 -24.915 -23.862 1.00 0.00 C
885
+ ATOM 884 C ALA A 115 -7.906 -24.678 -22.391 1.00 0.00 C
886
+ ATOM 885 CB ALA A 115 -8.508 -24.100 -24.753 1.00 0.00 C
887
+ ATOM 886 O ALA A 115 -8.889 -25.215 -21.876 1.00 0.00 O
888
+ ATOM 887 N PRO A 116 -6.928 -24.443 -21.487 1.00 0.00 N
889
+ ATOM 888 CA PRO A 116 -7.243 -24.129 -20.091 1.00 0.00 C
890
+ ATOM 889 C PRO A 116 -8.261 -22.999 -19.956 1.00 0.00 C
891
+ ATOM 890 CB PRO A 116 -5.889 -23.718 -19.508 1.00 0.00 C
892
+ ATOM 891 O PRO A 116 -8.133 -21.966 -20.618 1.00 0.00 O
893
+ ATOM 892 CG PRO A 116 -4.981 -23.609 -20.690 1.00 0.00 C
894
+ ATOM 893 CD PRO A 116 -5.698 -24.149 -21.894 1.00 0.00 C
895
+ ATOM 894 N THR A 117 -9.588 -23.264 -20.052 1.00 0.00 N
896
+ ATOM 895 CA THR A 117 -10.438 -22.179 -19.578 1.00 0.00 C
897
+ ATOM 896 C THR A 117 -9.837 -21.521 -18.339 1.00 0.00 C
898
+ ATOM 897 CB THR A 117 -11.858 -22.680 -19.257 1.00 0.00 C
899
+ ATOM 898 O THR A 117 -10.188 -20.390 -17.997 1.00 0.00 O
900
+ ATOM 899 CG2 THR A 117 -12.665 -22.899 -20.533 1.00 0.00 C
901
+ ATOM 900 OG1 THR A 117 -11.771 -23.920 -18.543 1.00 0.00 O
902
+ ATOM 901 N CYS A 118 -8.693 -22.009 -17.870 1.00 0.00 N
903
+ ATOM 902 CA CYS A 118 -8.217 -21.475 -16.598 1.00 0.00 C
904
+ ATOM 903 C CYS A 118 -6.695 -21.483 -16.539 1.00 0.00 C
905
+ ATOM 904 CB CYS A 118 -8.787 -22.281 -15.431 1.00 0.00 C
906
+ ATOM 905 O CYS A 118 -6.047 -22.286 -17.212 1.00 0.00 O
907
+ ATOM 906 SG CYS A 118 -8.348 -24.033 -15.475 1.00 0.00 S
908
+ ATOM 907 N ASN A 119 -6.138 -20.325 -16.128 1.00 0.00 N
909
+ ATOM 908 CA ASN A 119 -4.718 -20.217 -15.812 1.00 0.00 C
910
+ ATOM 909 C ASN A 119 -4.407 -20.775 -14.427 1.00 0.00 C
911
+ ATOM 910 CB ASN A 119 -4.253 -18.764 -15.915 1.00 0.00 C
912
+ ATOM 911 O ASN A 119 -4.997 -20.345 -13.433 1.00 0.00 O
913
+ ATOM 912 CG ASN A 119 -4.094 -18.301 -17.351 1.00 0.00 C
914
+ ATOM 913 ND2 ASN A 119 -4.234 -16.999 -17.572 1.00 0.00 N
915
+ ATOM 914 OD1 ASN A 119 -3.852 -19.107 -18.253 1.00 0.00 O
916
+ ATOM 915 N ILE A 120 -3.856 -21.960 -14.359 1.00 0.00 N
917
+ ATOM 916 CA ILE A 120 -3.466 -22.562 -13.089 1.00 0.00 C
918
+ ATOM 917 C ILE A 120 -2.022 -22.189 -12.763 1.00 0.00 C
919
+ ATOM 918 CB ILE A 120 -3.630 -24.098 -13.118 1.00 0.00 C
920
+ ATOM 919 O ILE A 120 -1.148 -22.248 -13.630 1.00 0.00 O
921
+ ATOM 920 CG1 ILE A 120 -5.102 -24.474 -13.325 1.00 0.00 C
922
+ ATOM 921 CG2 ILE A 120 -3.080 -24.724 -11.834 1.00 0.00 C
923
+ ATOM 922 CD1 ILE A 120 -5.335 -25.963 -13.543 1.00 0.00 C
924
+ ATOM 923 N ARG A 121 -1.837 -21.687 -11.696 1.00 0.00 N
925
+ ATOM 924 CA ARG A 121 -0.508 -21.430 -11.153 1.00 0.00 C
926
+ ATOM 925 C ARG A 121 -0.252 -22.272 -9.908 1.00 0.00 C
927
+ ATOM 926 CB ARG A 121 -0.339 -19.944 -10.824 1.00 0.00 C
928
+ ATOM 927 O ARG A 121 -1.117 -22.376 -9.035 1.00 0.00 O
929
+ ATOM 928 CG ARG A 121 1.070 -19.562 -10.403 1.00 0.00 C
930
+ ATOM 929 CD ARG A 121 1.209 -18.061 -10.193 1.00 0.00 C
931
+ ATOM 930 NE ARG A 121 2.532 -17.707 -9.687 1.00 0.00 N
932
+ ATOM 931 NH1 ARG A 121 2.210 -15.425 -9.846 1.00 0.00 N
933
+ ATOM 932 NH2 ARG A 121 4.198 -16.255 -9.065 1.00 0.00 N
934
+ ATOM 933 CZ ARG A 121 2.977 -16.463 -9.534 1.00 0.00 C
935
+ ATOM 934 N VAL A 122 0.844 -22.872 -9.894 1.00 0.00 N
936
+ ATOM 935 CA VAL A 122 1.239 -23.659 -8.729 1.00 0.00 C
937
+ ATOM 936 C VAL A 122 2.516 -23.083 -8.123 1.00 0.00 C
938
+ ATOM 937 CB VAL A 122 1.445 -25.147 -9.092 1.00 0.00 C
939
+ ATOM 938 O VAL A 122 3.492 -22.837 -8.836 1.00 0.00 O
940
+ ATOM 939 CG1 VAL A 122 1.726 -25.974 -7.840 1.00 0.00 C
941
+ ATOM 940 CG2 VAL A 122 0.222 -25.688 -9.832 1.00 0.00 C
942
+ ATOM 941 N THR A 123 2.445 -22.709 -6.901 1.00 0.00 N
943
+ ATOM 942 CA THR A 123 3.613 -22.206 -6.186 1.00 0.00 C
944
+ ATOM 943 C THR A 123 4.064 -23.200 -5.121 1.00 0.00 C
945
+ ATOM 944 CB THR A 123 3.323 -20.843 -5.530 1.00 0.00 C
946
+ ATOM 945 O THR A 123 3.249 -23.947 -4.576 1.00 0.00 O
947
+ ATOM 946 CG2 THR A 123 2.936 -19.801 -6.575 1.00 0.00 C
948
+ ATOM 947 OG1 THR A 123 2.246 -20.989 -4.596 1.00 0.00 O
949
+ ATOM 948 N VAL A 124 5.386 -23.338 -4.948 1.00 0.00 N
950
+ ATOM 949 CA VAL A 124 5.936 -24.222 -3.926 1.00 0.00 C
951
+ ATOM 950 C VAL A 124 6.712 -23.404 -2.897 1.00 0.00 C
952
+ ATOM 951 CB VAL A 124 6.849 -25.305 -4.543 1.00 0.00 C
953
+ ATOM 952 O VAL A 124 7.520 -22.546 -3.259 1.00 0.00 O
954
+ ATOM 953 CG1 VAL A 124 7.527 -26.128 -3.449 1.00 0.00 C
955
+ ATOM 954 CG2 VAL A 124 6.046 -26.211 -5.476 1.00 0.00 C
956
+ ATOM 955 N CYS A 125 6.407 -23.572 -1.721 1.00 0.00 N
957
+ ATOM 956 CA CYS A 125 7.107 -22.851 -0.663 1.00 0.00 C
958
+ ATOM 957 C CYS A 125 7.299 -23.734 0.564 1.00 0.00 C
959
+ ATOM 958 CB CYS A 125 6.342 -21.585 -0.279 1.00 0.00 C
960
+ ATOM 959 O CYS A 125 6.616 -24.749 0.717 1.00 0.00 O
961
+ ATOM 960 SG CYS A 125 4.680 -21.904 0.353 1.00 0.00 S
962
+ ATOM 961 N SER A 126 8.370 -23.453 1.398 1.00 0.00 N
963
+ ATOM 962 CA SER A 126 8.553 -24.076 2.705 1.00 0.00 C
964
+ ATOM 963 C SER A 126 7.579 -23.506 3.731 1.00 0.00 C
965
+ ATOM 964 CB SER A 126 9.990 -23.886 3.193 1.00 0.00 C
966
+ ATOM 965 O SER A 126 7.300 -22.305 3.729 1.00 0.00 O
967
+ ATOM 966 OG SER A 126 10.046 -22.915 4.223 1.00 0.00 O
968
+ ATOM 967 N PHE A 127 6.817 -24.396 4.370 1.00 0.00 N
969
+ ATOM 968 CA PHE A 127 5.986 -23.868 5.446 1.00 0.00 C
970
+ ATOM 969 C PHE A 127 6.832 -23.112 6.463 1.00 0.00 C
971
+ ATOM 970 CB PHE A 127 5.217 -24.999 6.137 1.00 0.00 C
972
+ ATOM 971 O PHE A 127 6.384 -22.114 7.031 1.00 0.00 O
973
+ ATOM 972 CG PHE A 127 4.076 -24.522 6.994 1.00 0.00 C
974
+ ATOM 973 CD1 PHE A 127 2.904 -24.051 6.416 1.00 0.00 C
975
+ ATOM 974 CD2 PHE A 127 4.177 -24.542 8.380 1.00 0.00 C
976
+ ATOM 975 CE1 PHE A 127 1.846 -23.609 7.207 1.00 0.00 C
977
+ ATOM 976 CE2 PHE A 127 3.124 -24.102 9.177 1.00 0.00 C
978
+ ATOM 977 CZ PHE A 127 1.960 -23.634 8.589 1.00 0.00 C
979
+ ATOM 978 N ASP A 128 8.026 -23.659 6.834 1.00 0.00 N
980
+ ATOM 979 CA ASP A 128 8.845 -23.063 7.884 1.00 0.00 C
981
+ ATOM 980 C ASP A 128 9.317 -21.666 7.487 1.00 0.00 C
982
+ ATOM 981 CB ASP A 128 10.050 -23.955 8.196 1.00 0.00 C
983
+ ATOM 982 O ASP A 128 9.642 -20.847 8.349 1.00 0.00 O
984
+ ATOM 983 CG ASP A 128 9.663 -25.256 8.878 1.00 0.00 C
985
+ ATOM 984 OD1 ASP A 128 8.586 -25.317 9.510 1.00 0.00 O
986
+ ATOM 985 OD2 ASP A 128 10.444 -26.228 8.786 1.00 0.00 O
987
+ ATOM 986 N ASP A 129 9.322 -21.265 6.232 1.00 0.00 N
988
+ ATOM 987 CA ASP A 129 9.750 -19.941 5.794 1.00 0.00 C
989
+ ATOM 988 C ASP A 129 8.623 -18.921 5.944 1.00 0.00 C
990
+ ATOM 989 CB ASP A 129 10.229 -19.983 4.342 1.00 0.00 C
991
+ ATOM 990 O ASP A 129 8.840 -17.718 5.780 1.00 0.00 O
992
+ ATOM 991 CG ASP A 129 11.583 -20.655 4.184 1.00 0.00 C
993
+ ATOM 992 OD1 ASP A 129 12.321 -20.781 5.184 1.00 0.00 O
994
+ ATOM 993 OD2 ASP A 129 11.915 -21.056 3.048 1.00 0.00 O
995
+ ATOM 994 N GLY A 130 7.527 -19.313 6.808 1.00 0.00 N
996
+ ATOM 995 CA GLY A 130 6.466 -18.348 7.047 1.00 0.00 C
997
+ ATOM 996 C GLY A 130 5.715 -17.961 5.787 1.00 0.00 C
998
+ ATOM 997 O GLY A 130 6.273 -17.308 4.903 1.00 0.00 O
999
+ ATOM 998 N VAL A 131 5.117 -18.929 5.023 1.00 0.00 N
1000
+ ATOM 999 CA VAL A 131 4.149 -18.499 4.019 1.00 0.00 C
1001
+ ATOM 1000 C VAL A 131 3.341 -17.318 4.552 1.00 0.00 C
1002
+ ATOM 1001 CB VAL A 131 3.204 -19.651 3.612 1.00 0.00 C
1003
+ ATOM 1002 O VAL A 131 2.710 -17.415 5.607 1.00 0.00 O
1004
+ ATOM 1003 CG1 VAL A 131 2.281 -19.217 2.475 1.00 0.00 C
1005
+ ATOM 1004 CG2 VAL A 131 4.009 -20.885 3.210 1.00 0.00 C
1006
+ ATOM 1005 N ASP A 132 3.865 -16.082 4.588 1.00 0.00 N
1007
+ ATOM 1006 CA ASP A 132 2.859 -15.023 4.568 1.00 0.00 C
1008
+ ATOM 1007 C ASP A 132 1.709 -15.376 3.627 1.00 0.00 C
1009
+ ATOM 1008 CB ASP A 132 3.489 -13.692 4.153 1.00 0.00 C
1010
+ ATOM 1009 O ASP A 132 1.907 -15.501 2.416 1.00 0.00 O
1011
+ ATOM 1010 CG ASP A 132 4.165 -12.971 5.307 1.00 0.00 C
1012
+ ATOM 1011 OD1 ASP A 132 3.777 -13.192 6.475 1.00 0.00 O
1013
+ ATOM 1012 OD2 ASP A 132 5.091 -12.174 5.046 1.00 0.00 O
1014
+ ATOM 1013 N LEU A 133 0.870 -16.341 3.877 1.00 0.00 N
1015
+ ATOM 1014 CA LEU A 133 -0.476 -16.283 3.319 1.00 0.00 C
1016
+ ATOM 1015 C LEU A 133 -1.026 -14.861 3.373 1.00 0.00 C
1017
+ ATOM 1016 CB LEU A 133 -1.412 -17.233 4.071 1.00 0.00 C
1018
+ ATOM 1017 O LEU A 133 -0.845 -14.160 4.372 1.00 0.00 O
1019
+ ATOM 1018 CG LEU A 133 -1.158 -18.728 3.876 1.00 0.00 C
1020
+ ATOM 1019 CD1 LEU A 133 -1.831 -19.529 4.986 1.00 0.00 C
1021
+ ATOM 1020 CD2 LEU A 133 -1.652 -19.181 2.508 1.00 0.00 C
1022
+ ATOM 1021 N PRO A 134 -1.037 -14.156 2.169 1.00 0.00 N
1023
+ ATOM 1022 CA PRO A 134 -1.729 -12.882 2.378 1.00 0.00 C
1024
+ ATOM 1023 C PRO A 134 -3.030 -13.039 3.162 1.00 0.00 C
1025
+ ATOM 1024 CB PRO A 134 -2.007 -12.394 0.954 1.00 0.00 C
1026
+ ATOM 1025 O PRO A 134 -3.675 -14.088 3.091 1.00 0.00 O
1027
+ ATOM 1026 CG PRO A 134 -1.622 -13.540 0.075 1.00 0.00 C
1028
+ ATOM 1027 CD PRO A 134 -0.998 -14.607 0.928 1.00 0.00 C
1029
+ ATOM 1028 OXT PRO A 134 -2.846 -11.912 3.567 1.00 0.00 O
1030
+ TER 1029 PRO A 134
1031
+ END
6npm/6npm_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6npm/6npm_rdkit_ligand.pdb ADDED
@@ -0,0 +1,42 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6npm_ligand
2
+ HETATM 1 C1 UNL 1 2.527 0.470 0.439 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 2.813 1.713 0.581 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 3.946 2.395 0.822 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 5.117 1.366 0.927 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 4.770 0.109 0.763 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 3.520 -0.466 0.514 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -4.530 0.384 -1.232 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -3.720 -0.507 -0.829 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 -3.683 -1.932 -0.686 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 -1.631 -2.289 0.341 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 -1.572 -0.834 0.256 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 -2.434 -0.096 -0.227 1.00 0.00 C
14
+ HETATM 13 C13 UNL 1 0.036 -0.334 0.326 1.00 0.00 C
15
+ HETATM 14 C14 UNL 1 1.037 -0.006 0.376 1.00 0.00 C
16
+ HETATM 15 N1 UNL 1 -2.893 -2.692 -0.239 1.00 0.00 N
17
+ HETATM 16 O1 UNL 1 -4.084 1.628 -1.646 1.00 0.00 O
18
+ HETATM 17 O2 UNL 1 -5.985 0.566 -1.402 1.00 0.00 O
19
+ HETATM 18 H1 UNL 1 1.852 2.461 0.475 1.00 0.00 H
20
+ HETATM 19 H2 UNL 1 4.186 3.370 0.966 1.00 0.00 H
21
+ HETATM 20 H3 UNL 1 6.019 1.870 1.092 1.00 0.00 H
22
+ HETATM 21 H4 UNL 1 5.629 -0.678 0.814 1.00 0.00 H
23
+ HETATM 22 H5 UNL 1 3.372 -1.493 0.470 1.00 0.00 H
24
+ HETATM 23 H6 UNL 1 -4.654 -2.331 -1.174 1.00 0.00 H
25
+ HETATM 24 H7 UNL 1 -0.967 -2.908 0.638 1.00 0.00 H
26
+ HETATM 25 H8 UNL 1 -2.336 1.060 -0.255 1.00 0.00 H
27
+ HETATM 26 H9 UNL 1 -6.334 1.257 -2.109 1.00 0.00 H
28
+ CONECT 1 2 2 6 14
29
+ CONECT 2 3 18
30
+ CONECT 3 4 4 19
31
+ CONECT 4 5 20
32
+ CONECT 5 6 6 21
33
+ CONECT 6 22
34
+ CONECT 7 8 16 16 17
35
+ CONECT 8 9 9 12
36
+ CONECT 9 15 23
37
+ CONECT 10 11 15 15 24
38
+ CONECT 11 12 12 13
39
+ CONECT 12 25
40
+ CONECT 13 14 14 14
41
+ CONECT 17 26
42
+ END
6npp/6npp_ligand.mol2 ADDED
@@ -0,0 +1,86 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:22 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6npp_ligand
7
+ 34 36 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C22 -6.5350 -36.8770 -16.5770 C.ar 1 KWG -0.0470
14
+ 2 C20 -4.8840 -37.7310 -18.0580 C.ar 1 KWG -0.0621
15
+ 3 C11 -10.8700 -32.2010 -17.3740 C.2 1 KWG 0.0300
16
+ 4 C12 -11.6020 -33.1330 -18.0920 C.2 1 KWG -0.0837
17
+ 5 C13 -11.4560 -34.3490 -17.4340 C.2 1 KWG -0.0837
18
+ 6 C17 -6.2180 -35.6200 -17.0230 C.ar 1 KWG 0.0233
19
+ 7 C02 -11.5030 -30.6370 -14.9150 C.2 1 KWG 0.0615
20
+ 8 C04 -10.0690 -31.0850 -14.7300 C.ar 1 KWG 0.0470
21
+ 9 C05 -9.3070 -30.3800 -13.8180 C.ar 1 KWG -0.0510
22
+ 10 C06 -7.9970 -30.7140 -13.6000 C.ar 1 KWG -0.0635
23
+ 11 C07 -7.4390 -31.7790 -14.2890 C.ar 1 KWG -0.0468
24
+ 12 C08 -8.2150 -32.4650 -15.1930 C.ar 1 KWG 0.0651
25
+ 13 C09 -9.5310 -32.1470 -15.4540 C.ar 1 KWG 0.1260
26
+ 14 C14 -10.6170 -34.1070 -16.3540 C.2 1 KWG 0.0300
27
+ 15 C15 -7.5580 -33.5890 -15.9360 C.1 1 KWG -0.0620
28
+ 16 C16 -6.9680 -34.4640 -16.4330 C.1 1 KWG -0.0648
29
+ 17 C18 -5.2520 -35.3840 -17.9790 C.ar 1 KWG -0.0470
30
+ 18 C19 -4.5750 -36.4670 -18.5020 C.ar 1 KWG -0.0610
31
+ 19 C21 -5.8640 -37.9520 -17.1120 C.ar 1 KWG -0.0610
32
+ 20 N10 -10.2890 -32.8150 -16.3470 N.pl3 1 KWG -0.2369
33
+ 21 O01 -12.4210 -31.4310 -14.5970 O.co2 1 KWG -0.5630
34
+ 22 O03 -11.7110 -29.4880 -15.3930 O.co2 1 KWG -0.5630
35
+ 23 H1 -7.2973 -37.0205 -15.8198 H 1 KWG 0.0626
36
+ 24 H2 -4.3423 -38.5782 -18.4627 H 1 KWG 0.0614
37
+ 25 H3 -10.7845 -31.1416 -17.6112 H 1 KWG 0.0812
38
+ 26 H4 -12.1798 -32.9487 -18.9965 H 1 KWG 0.0286
39
+ 27 H5 -11.9086 -35.3002 -17.7100 H 1 KWG 0.0286
40
+ 28 H6 -9.7499 -29.5558 -13.2706 H 1 KWG 0.0636
41
+ 29 H7 -7.4004 -30.1490 -12.8930 H 1 KWG 0.0569
42
+ 30 H8 -6.4079 -32.0664 -14.1180 H 1 KWG 0.0633
43
+ 31 H9 -10.2823 -34.8503 -15.6319 H 1 KWG 0.0812
44
+ 32 H10 -5.0308 -34.3759 -18.3103 H 1 KWG 0.0626
45
+ 33 H11 -3.8082 -36.3227 -19.2545 H 1 KWG 0.0617
46
+ 34 H12 -6.1022 -38.9607 -16.7943 H 1 KWG 0.0617
47
+ @<TRIPOS>BOND
48
+ 1 6 1 ar
49
+ 2 1 19 ar
50
+ 3 2 18 ar
51
+ 4 19 2 ar
52
+ 5 3 4 2
53
+ 6 20 3 1
54
+ 7 5 4 1
55
+ 8 14 5 2
56
+ 9 16 6 1
57
+ 10 6 17 ar
58
+ 11 8 7 1
59
+ 12 7 21 ar
60
+ 13 7 22 ar
61
+ 14 8 9 ar
62
+ 15 13 8 ar
63
+ 16 10 9 ar
64
+ 17 11 10 ar
65
+ 18 12 11 ar
66
+ 19 12 13 ar
67
+ 20 15 12 1
68
+ 21 13 20 1
69
+ 22 20 14 1
70
+ 23 15 16 3
71
+ 24 17 18 ar
72
+ 25 1 23 1
73
+ 26 2 24 1
74
+ 27 3 25 1
75
+ 28 4 26 1
76
+ 29 5 27 1
77
+ 30 9 28 1
78
+ 31 10 29 1
79
+ 32 11 30 1
80
+ 33 14 31 1
81
+ 34 17 32 1
82
+ 35 18 33 1
83
+ 36 19 34 1
84
+ @<TRIPOS>SUBSTRUCTURE
85
+ 1 KWG 1
86
+
6npp/6npp_ligand.sdf ADDED
@@ -0,0 +1,78 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6npp_ligand
2
+ -I-interpret-
3
+
4
+ 35 37 0 0 0 0 0 0 0 0999 V2000
5
+ -6.5350 -36.8770 -16.5770 C 0 0 0 0 0
6
+ -4.8840 -37.7310 -18.0580 C 0 0 0 0 0
7
+ -10.8700 -32.2010 -17.3740 C 0 0 0 0 0
8
+ -11.6020 -33.1330 -18.0920 C 0 0 0 0 0
9
+ -11.4560 -34.3490 -17.4340 C 0 0 0 0 0
10
+ -6.2180 -35.6200 -17.0230 C 0 0 0 0 0
11
+ -11.5030 -30.6370 -14.9150 C 0 0 0 0 0
12
+ -10.0690 -31.0850 -14.7300 C 0 0 0 0 0
13
+ -9.3070 -30.3800 -13.8180 C 0 0 0 0 0
14
+ -7.9970 -30.7140 -13.6000 C 0 0 0 0 0
15
+ -7.4390 -31.7790 -14.2890 C 0 0 0 0 0
16
+ -8.2150 -32.4650 -15.1930 C 0 0 0 0 0
17
+ -9.5310 -32.1470 -15.4540 C 0 0 0 0 0
18
+ -10.6170 -34.1070 -16.3540 C 0 0 0 0 0
19
+ -7.5580 -33.5890 -15.9360 C 0 0 0 0 0
20
+ -6.9680 -34.4640 -16.4330 C 0 0 0 0 0
21
+ -5.2520 -35.3840 -17.9790 C 0 0 0 0 0
22
+ -4.5750 -36.4670 -18.5020 C 0 0 0 0 0
23
+ -5.8640 -37.9520 -17.1120 C 0 0 0 0 0
24
+ -10.2890 -32.8150 -16.3470 N 0 0 0 0 0
25
+ -12.4210 -31.4310 -14.5970 O 0 0 0 0 0
26
+ -11.7110 -29.4880 -15.3930 O 0 0 0 0 0
27
+ -7.3015 -37.0213 -15.8156 H 0 0 0 0 0
28
+ -4.3393 -38.5829 -18.4649 H 0 0 0 0 0
29
+ -10.7845 -31.1406 -17.6114 H 0 0 0 0 0
30
+ -12.1803 -32.9485 -18.9973 H 0 0 0 0 0
31
+ -11.9090 -35.3011 -17.7103 H 0 0 0 0 0
32
+ -9.7523 -29.5512 -13.2676 H 0 0 0 0 0
33
+ -7.3971 -30.1458 -12.8891 H 0 0 0 0 0
34
+ -6.4022 -32.0680 -14.1171 H 0 0 0 0 0
35
+ -10.2820 -34.8509 -15.6312 H 0 0 0 0 0
36
+ -5.0295 -34.3703 -18.3121 H 0 0 0 0 0
37
+ -3.8039 -36.3219 -19.2586 H 0 0 0 0 0
38
+ -6.1035 -38.9662 -16.7925 H 0 0 0 0 0
39
+ -10.8705 -29.0560 -15.5621 H 0 0 0 0 0
40
+ 6 1 4 0 0 0
41
+ 1 19 4 0 0 0
42
+ 2 18 4 0 0 0
43
+ 19 2 4 0 0 0
44
+ 3 4 4 0 0 0
45
+ 20 3 4 0 0 0
46
+ 5 4 4 0 0 0
47
+ 14 5 4 0 0 0
48
+ 16 6 1 0 0 0
49
+ 6 17 4 0 0 0
50
+ 8 7 1 0 0 0
51
+ 7 21 2 0 0 0
52
+ 7 22 1 0 0 0
53
+ 8 9 4 0 0 0
54
+ 13 8 4 0 0 0
55
+ 10 9 4 0 0 0
56
+ 11 10 4 0 0 0
57
+ 12 11 4 0 0 0
58
+ 12 13 4 0 0 0
59
+ 15 12 1 0 0 0
60
+ 13 20 1 0 0 0
61
+ 20 14 4 0 0 0
62
+ 15 16 3 0 0 0
63
+ 17 18 4 0 0 0
64
+ 1 23 1 0 0 0
65
+ 2 24 1 0 0 0
66
+ 3 25 1 0 0 0
67
+ 4 26 1 0 0 0
68
+ 5 27 1 0 0 0
69
+ 9 28 1 0 0 0
70
+ 10 29 1 0 0 0
71
+ 11 30 1 0 0 0
72
+ 14 31 1 0 0 0
73
+ 17 32 1 0 0 0
74
+ 18 33 1 0 0 0
75
+ 19 34 1 0 0 0
76
+ 22 35 1 0 0 0
77
+ M END
78
+ $$$$
6npp/6npp_protein_alphafold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,1031 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-08-19
2
+ ATOM 1 N SER A 1 -16.235 -44.114 -5.519 1.00 0.00 N
3
+ ATOM 2 CA SER A 1 -15.464 -42.957 -5.962 1.00 0.00 C
4
+ ATOM 3 C SER A 1 -15.954 -42.452 -7.316 1.00 0.00 C
5
+ ATOM 4 CB SER A 1 -13.977 -43.305 -6.047 1.00 0.00 C
6
+ ATOM 5 O SER A 1 -16.467 -43.228 -8.125 1.00 0.00 O
7
+ ATOM 6 OG SER A 1 -13.724 -44.170 -7.141 1.00 0.00 O
8
+ ATOM 7 N ASN A 2 -16.219 -41.158 -7.621 1.00 0.00 N
9
+ ATOM 8 CA ASN A 2 -16.551 -40.526 -8.894 1.00 0.00 C
10
+ ATOM 9 C ASN A 2 -15.450 -40.741 -9.929 1.00 0.00 C
11
+ ATOM 10 CB ASN A 2 -16.812 -39.031 -8.700 1.00 0.00 C
12
+ ATOM 11 O ASN A 2 -14.289 -40.409 -9.685 1.00 0.00 O
13
+ ATOM 12 CG ASN A 2 -17.323 -38.360 -9.959 1.00 0.00 C
14
+ ATOM 13 ND2 ASN A 2 -18.216 -37.391 -9.793 1.00 0.00 N
15
+ ATOM 14 OD1 ASN A 2 -16.920 -38.709 -11.071 1.00 0.00 O
16
+ ATOM 15 N PRO A 3 -15.778 -41.426 -11.040 1.00 0.00 N
17
+ ATOM 16 CA PRO A 3 -14.777 -41.738 -12.063 1.00 0.00 C
18
+ ATOM 17 C PRO A 3 -13.984 -40.511 -12.507 1.00 0.00 C
19
+ ATOM 18 CB PRO A 3 -15.616 -42.294 -13.217 1.00 0.00 C
20
+ ATOM 19 O PRO A 3 -12.819 -40.632 -12.893 1.00 0.00 O
21
+ ATOM 20 CG PRO A 3 -16.839 -42.854 -12.566 1.00 0.00 C
22
+ ATOM 21 CD PRO A 3 -17.148 -42.033 -11.346 1.00 0.00 C
23
+ ATOM 22 N LYS A 4 -14.631 -39.409 -12.491 1.00 0.00 N
24
+ ATOM 23 CA LYS A 4 -13.955 -38.178 -12.888 1.00 0.00 C
25
+ ATOM 24 C LYS A 4 -12.764 -37.888 -11.978 1.00 0.00 C
26
+ ATOM 25 CB LYS A 4 -14.930 -36.999 -12.868 1.00 0.00 C
27
+ ATOM 26 O LYS A 4 -11.674 -37.567 -12.458 1.00 0.00 O
28
+ ATOM 27 CG LYS A 4 -14.351 -35.708 -13.426 1.00 0.00 C
29
+ ATOM 28 CD LYS A 4 -15.396 -34.602 -13.474 1.00 0.00 C
30
+ ATOM 29 CE LYS A 4 -14.832 -33.323 -14.078 1.00 0.00 C
31
+ ATOM 30 NZ LYS A 4 -15.874 -32.259 -14.197 1.00 0.00 N
32
+ ATOM 31 N PHE A 5 -12.936 -38.077 -10.731 1.00 0.00 N
33
+ ATOM 32 CA PHE A 5 -11.864 -37.826 -9.774 1.00 0.00 C
34
+ ATOM 33 C PHE A 5 -10.788 -38.900 -9.871 1.00 0.00 C
35
+ ATOM 34 CB PHE A 5 -12.418 -37.765 -8.347 1.00 0.00 C
36
+ ATOM 35 O PHE A 5 -9.595 -38.601 -9.798 1.00 0.00 O
37
+ ATOM 36 CG PHE A 5 -13.561 -36.799 -8.182 1.00 0.00 C
38
+ ATOM 37 CD1 PHE A 5 -13.627 -35.641 -8.945 1.00 0.00 C
39
+ ATOM 38 CD2 PHE A 5 -14.570 -37.052 -7.260 1.00 0.00 C
40
+ ATOM 39 CE1 PHE A 5 -14.684 -34.746 -8.793 1.00 0.00 C
41
+ ATOM 40 CE2 PHE A 5 -15.628 -36.162 -7.103 1.00 0.00 C
42
+ ATOM 41 CZ PHE A 5 -15.683 -35.009 -7.870 1.00 0.00 C
43
+ ATOM 42 N GLU A 6 -11.186 -40.085 -10.179 1.00 0.00 N
44
+ ATOM 43 CA GLU A 6 -10.248 -41.195 -10.303 1.00 0.00 C
45
+ ATOM 44 C GLU A 6 -9.352 -41.028 -11.527 1.00 0.00 C
46
+ ATOM 45 CB GLU A 6 -10.999 -42.528 -10.379 1.00 0.00 C
47
+ ATOM 46 O GLU A 6 -8.149 -41.289 -11.464 1.00 0.00 O
48
+ ATOM 47 CG GLU A 6 -11.719 -42.902 -9.093 1.00 0.00 C
49
+ ATOM 48 CD GLU A 6 -10.776 -43.121 -7.920 1.00 0.00 C
50
+ ATOM 49 OE1 GLU A 6 -11.257 -43.236 -6.768 1.00 0.00 O
51
+ ATOM 50 OE2 GLU A 6 -9.549 -43.177 -8.153 1.00 0.00 O
52
+ ATOM 51 N ASN A 7 -9.970 -40.563 -12.581 1.00 0.00 N
53
+ ATOM 52 CA ASN A 7 -9.186 -40.321 -13.787 1.00 0.00 C
54
+ ATOM 53 C ASN A 7 -8.128 -39.244 -13.562 1.00 0.00 C
55
+ ATOM 54 CB ASN A 7 -10.099 -39.934 -14.952 1.00 0.00 C
56
+ ATOM 55 O ASN A 7 -6.990 -39.382 -14.012 1.00 0.00 O
57
+ ATOM 56 CG ASN A 7 -10.900 -41.106 -15.481 1.00 0.00 C
58
+ ATOM 57 ND2 ASN A 7 -11.989 -40.812 -16.183 1.00 0.00 N
59
+ ATOM 58 OD1 ASN A 7 -10.546 -42.267 -15.261 1.00 0.00 O
60
+ ATOM 59 N ILE A 8 -8.478 -38.184 -12.905 1.00 0.00 N
61
+ ATOM 60 CA ILE A 8 -7.533 -37.120 -12.583 1.00 0.00 C
62
+ ATOM 61 C ILE A 8 -6.437 -37.663 -11.669 1.00 0.00 C
63
+ ATOM 62 CB ILE A 8 -8.241 -35.920 -11.915 1.00 0.00 C
64
+ ATOM 63 O ILE A 8 -5.250 -37.416 -11.898 1.00 0.00 O
65
+ ATOM 64 CG1 ILE A 8 -9.134 -35.196 -12.929 1.00 0.00 C
66
+ ATOM 65 CG2 ILE A 8 -7.215 -34.960 -11.305 1.00 0.00 C
67
+ ATOM 66 CD1 ILE A 8 -10.054 -34.153 -12.309 1.00 0.00 C
68
+ ATOM 67 N ALA A 9 -6.811 -38.486 -10.681 1.00 0.00 N
69
+ ATOM 68 CA ALA A 9 -5.856 -39.068 -9.741 1.00 0.00 C
70
+ ATOM 69 C ALA A 9 -4.867 -39.983 -10.459 1.00 0.00 C
71
+ ATOM 70 CB ALA A 9 -6.589 -39.839 -8.645 1.00 0.00 C
72
+ ATOM 71 O ALA A 9 -3.660 -39.918 -10.212 1.00 0.00 O
73
+ ATOM 72 N GLU A 10 -5.386 -40.756 -11.350 1.00 0.00 N
74
+ ATOM 73 CA GLU A 10 -4.530 -41.663 -12.108 1.00 0.00 C
75
+ ATOM 74 C GLU A 10 -3.546 -40.891 -12.983 1.00 0.00 C
76
+ ATOM 75 CB GLU A 10 -5.373 -42.605 -12.970 1.00 0.00 C
77
+ ATOM 76 O GLU A 10 -2.367 -41.243 -13.059 1.00 0.00 O
78
+ ATOM 77 CG GLU A 10 -6.051 -43.717 -12.183 1.00 0.00 C
79
+ ATOM 78 CD GLU A 10 -6.939 -44.604 -13.042 1.00 0.00 C
80
+ ATOM 79 OE1 GLU A 10 -7.510 -45.585 -12.513 1.00 0.00 O
81
+ ATOM 80 OE2 GLU A 10 -7.063 -44.317 -14.253 1.00 0.00 O
82
+ ATOM 81 N GLY A 11 -4.075 -39.893 -13.628 1.00 0.00 N
83
+ ATOM 82 CA GLY A 11 -3.190 -39.036 -14.401 1.00 0.00 C
84
+ ATOM 83 C GLY A 11 -2.087 -38.413 -13.568 1.00 0.00 C
85
+ ATOM 84 O GLY A 11 -0.921 -38.421 -13.966 1.00 0.00 O
86
+ ATOM 85 N LEU A 12 -2.443 -37.910 -12.403 1.00 0.00 N
87
+ ATOM 86 CA LEU A 12 -1.455 -37.304 -11.516 1.00 0.00 C
88
+ ATOM 87 C LEU A 12 -0.474 -38.352 -11.000 1.00 0.00 C
89
+ ATOM 88 CB LEU A 12 -2.145 -36.610 -10.339 1.00 0.00 C
90
+ ATOM 89 O LEU A 12 0.736 -38.116 -10.974 1.00 0.00 O
91
+ ATOM 90 CG LEU A 12 -2.717 -35.219 -10.614 1.00 0.00 C
92
+ ATOM 91 CD1 LEU A 12 -3.434 -34.686 -9.377 1.00 0.00 C
93
+ ATOM 92 CD2 LEU A 12 -1.614 -34.263 -11.052 1.00 0.00 C
94
+ ATOM 93 N ARG A 13 -0.921 -39.519 -10.607 1.00 0.00 N
95
+ ATOM 94 CA ARG A 13 -0.039 -40.583 -10.141 1.00 0.00 C
96
+ ATOM 95 C ARG A 13 0.965 -40.974 -11.221 1.00 0.00 C
97
+ ATOM 96 CB ARG A 13 -0.853 -41.807 -9.714 1.00 0.00 C
98
+ ATOM 97 O ARG A 13 2.146 -41.181 -10.933 1.00 0.00 O
99
+ ATOM 98 CG ARG A 13 -1.563 -41.639 -8.381 1.00 0.00 C
100
+ ATOM 99 CD ARG A 13 -2.373 -42.875 -8.013 1.00 0.00 C
101
+ ATOM 100 NE ARG A 13 -3.265 -42.620 -6.886 1.00 0.00 N
102
+ ATOM 101 NH1 ARG A 13 -5.098 -43.657 -7.835 1.00 0.00 N
103
+ ATOM 102 NH2 ARG A 13 -5.260 -42.713 -5.752 1.00 0.00 N
104
+ ATOM 103 CZ ARG A 13 -4.538 -42.997 -6.827 1.00 0.00 C
105
+ ATOM 104 N ALA A 14 0.458 -41.070 -12.439 1.00 0.00 N
106
+ ATOM 105 CA ALA A 14 1.340 -41.411 -13.554 1.00 0.00 C
107
+ ATOM 106 C ALA A 14 2.428 -40.357 -13.735 1.00 0.00 C
108
+ ATOM 107 CB ALA A 14 0.534 -41.566 -14.841 1.00 0.00 C
109
+ ATOM 108 O ALA A 14 3.591 -40.690 -13.970 1.00 0.00 O
110
+ ATOM 109 N LEU A 15 2.085 -39.118 -13.670 1.00 0.00 N
111
+ ATOM 110 CA LEU A 15 3.039 -38.024 -13.816 1.00 0.00 C
112
+ ATOM 111 C LEU A 15 4.001 -37.981 -12.634 1.00 0.00 C
113
+ ATOM 112 CB LEU A 15 2.306 -36.686 -13.942 1.00 0.00 C
114
+ ATOM 113 O LEU A 15 5.202 -37.762 -12.813 1.00 0.00 O
115
+ ATOM 114 CG LEU A 15 1.533 -36.457 -15.242 1.00 0.00 C
116
+ ATOM 115 CD1 LEU A 15 0.601 -35.258 -15.099 1.00 0.00 C
117
+ ATOM 116 CD2 LEU A 15 2.495 -36.257 -16.408 1.00 0.00 C
118
+ ATOM 117 N LEU A 16 3.548 -38.249 -11.420 1.00 0.00 N
119
+ ATOM 118 CA LEU A 16 4.377 -38.234 -10.220 1.00 0.00 C
120
+ ATOM 119 C LEU A 16 5.333 -39.423 -10.205 1.00 0.00 C
121
+ ATOM 120 CB LEU A 16 3.504 -38.251 -8.964 1.00 0.00 C
122
+ ATOM 121 O LEU A 16 6.424 -39.340 -9.637 1.00 0.00 O
123
+ ATOM 122 CG LEU A 16 2.683 -36.989 -8.690 1.00 0.00 C
124
+ ATOM 123 CD1 LEU A 16 1.732 -37.218 -7.520 1.00 0.00 C
125
+ ATOM 124 CD2 LEU A 16 3.602 -35.804 -8.416 1.00 0.00 C
126
+ ATOM 125 N ALA A 17 5.011 -40.460 -10.821 1.00 0.00 N
127
+ ATOM 126 CA ALA A 17 5.825 -41.672 -10.844 1.00 0.00 C
128
+ ATOM 127 C ALA A 17 7.107 -41.457 -11.643 1.00 0.00 C
129
+ ATOM 128 CB ALA A 17 5.029 -42.838 -11.425 1.00 0.00 C
130
+ ATOM 129 O ALA A 17 8.050 -42.245 -11.539 1.00 0.00 O
131
+ ATOM 130 N ARG A 18 7.134 -40.452 -12.357 1.00 0.00 N
132
+ ATOM 131 CA ARG A 18 8.313 -40.138 -13.156 1.00 0.00 C
133
+ ATOM 132 C ARG A 18 9.440 -39.600 -12.280 1.00 0.00 C
134
+ ATOM 133 CB ARG A 18 7.969 -39.123 -14.249 1.00 0.00 C
135
+ ATOM 134 O ARG A 18 10.586 -39.503 -12.724 1.00 0.00 O
136
+ ATOM 135 CG ARG A 18 6.914 -39.608 -15.230 1.00 0.00 C
137
+ ATOM 136 CD ARG A 18 6.525 -38.521 -16.222 1.00 0.00 C
138
+ ATOM 137 NE ARG A 18 5.417 -38.943 -17.075 1.00 0.00 N
139
+ ATOM 138 NH1 ARG A 18 5.286 -36.952 -18.240 1.00 0.00 N
140
+ ATOM 139 NH2 ARG A 18 3.851 -38.671 -18.734 1.00 0.00 N
141
+ ATOM 140 CZ ARG A 18 4.854 -38.187 -18.015 1.00 0.00 C
142
+ ATOM 141 N SER A 19 9.124 -39.181 -11.067 1.00 0.00 N
143
+ ATOM 142 CA SER A 19 10.096 -38.616 -10.136 1.00 0.00 C
144
+ ATOM 143 C SER A 19 10.405 -39.587 -9.002 1.00 0.00 C
145
+ ATOM 144 CB SER A 19 9.581 -37.295 -9.561 1.00 0.00 C
146
+ ATOM 145 O SER A 19 9.520 -40.304 -8.533 1.00 0.00 O
147
+ ATOM 146 OG SER A 19 10.451 -36.815 -8.549 1.00 0.00 O
148
+ ATOM 147 N HIS A 20 11.658 -39.602 -8.551 1.00 0.00 N
149
+ ATOM 148 CA HIS A 20 12.099 -40.483 -7.474 1.00 0.00 C
150
+ ATOM 149 C HIS A 20 12.256 -39.716 -6.165 1.00 0.00 C
151
+ ATOM 150 CB HIS A 20 13.418 -41.164 -7.845 1.00 0.00 C
152
+ ATOM 151 O HIS A 20 12.892 -40.203 -5.228 1.00 0.00 O
153
+ ATOM 152 CG HIS A 20 13.324 -42.033 -9.059 1.00 0.00 C
154
+ ATOM 153 CD2 HIS A 20 13.925 -41.939 -10.268 1.00 0.00 C
155
+ ATOM 154 ND1 HIS A 20 12.527 -43.157 -9.108 1.00 0.00 N
156
+ ATOM 155 CE1 HIS A 20 12.645 -43.719 -10.300 1.00 0.00 C
157
+ ATOM 156 NE2 HIS A 20 13.486 -43.000 -11.023 1.00 0.00 N
158
+ ATOM 157 N VAL A 21 11.583 -38.690 -6.004 1.00 0.00 N
159
+ ATOM 158 CA VAL A 21 11.750 -37.862 -4.813 1.00 0.00 C
160
+ ATOM 159 C VAL A 21 10.917 -38.432 -3.668 1.00 0.00 C
161
+ ATOM 160 CB VAL A 21 11.351 -36.394 -5.083 1.00 0.00 C
162
+ ATOM 161 O VAL A 21 9.895 -39.084 -3.897 1.00 0.00 O
163
+ ATOM 162 CG1 VAL A 21 12.241 -35.783 -6.164 1.00 0.00 C
164
+ ATOM 163 CG2 VAL A 21 9.880 -36.306 -5.484 1.00 0.00 C
165
+ ATOM 164 N GLU A 22 11.414 -38.138 -2.519 1.00 0.00 N
166
+ ATOM 165 CA GLU A 22 10.682 -38.557 -1.328 1.00 0.00 C
167
+ ATOM 166 C GLU A 22 9.284 -37.944 -1.297 1.00 0.00 C
168
+ ATOM 167 CB GLU A 22 11.451 -38.176 -0.061 1.00 0.00 C
169
+ ATOM 168 O GLU A 22 9.113 -36.759 -1.591 1.00 0.00 O
170
+ ATOM 169 CG GLU A 22 10.897 -38.805 1.208 1.00 0.00 C
171
+ ATOM 170 CD GLU A 22 11.725 -38.492 2.444 1.00 0.00 C
172
+ ATOM 171 OE1 GLU A 22 11.400 -39.008 3.539 1.00 0.00 O
173
+ ATOM 172 OE2 GLU A 22 12.705 -37.724 2.318 1.00 0.00 O
174
+ ATOM 173 N ARG A 23 8.366 -38.817 -0.884 1.00 0.00 N
175
+ ATOM 174 CA ARG A 23 6.968 -38.399 -0.878 1.00 0.00 C
176
+ ATOM 175 C ARG A 23 6.536 -37.953 0.516 1.00 0.00 C
177
+ ATOM 176 CB ARG A 23 6.066 -39.533 -1.368 1.00 0.00 C
178
+ ATOM 177 O ARG A 23 7.241 -38.196 1.497 1.00 0.00 O
179
+ ATOM 178 CG ARG A 23 6.441 -40.071 -2.739 1.00 0.00 C
180
+ ATOM 179 CD ARG A 23 6.126 -39.072 -3.843 1.00 0.00 C
181
+ ATOM 180 NE ARG A 23 6.398 -39.626 -5.166 1.00 0.00 N
182
+ ATOM 181 NH1 ARG A 23 4.889 -38.272 -6.271 1.00 0.00 N
183
+ ATOM 182 NH2 ARG A 23 6.126 -39.807 -7.439 1.00 0.00 N
184
+ ATOM 183 CZ ARG A 23 5.804 -39.234 -6.290 1.00 0.00 C
185
+ ATOM 184 N THR A 24 5.376 -37.295 0.462 1.00 0.00 N
186
+ ATOM 185 CA THR A 24 4.737 -36.848 1.694 1.00 0.00 C
187
+ ATOM 186 C THR A 24 4.230 -38.037 2.505 1.00 0.00 C
188
+ ATOM 187 CB THR A 24 3.569 -35.887 1.401 1.00 0.00 C
189
+ ATOM 188 O THR A 24 3.718 -39.006 1.940 1.00 0.00 O
190
+ ATOM 189 CG2 THR A 24 2.871 -35.461 2.688 1.00 0.00 C
191
+ ATOM 190 OG1 THR A 24 4.072 -34.722 0.735 1.00 0.00 O
192
+ ATOM 191 N THR A 25 4.433 -37.968 3.856 1.00 0.00 N
193
+ ATOM 192 CA THR A 25 3.871 -38.933 4.794 1.00 0.00 C
194
+ ATOM 193 C THR A 25 2.704 -38.321 5.564 1.00 0.00 C
195
+ ATOM 194 CB THR A 25 4.937 -39.436 5.785 1.00 0.00 C
196
+ ATOM 195 O THR A 25 2.309 -37.184 5.303 1.00 0.00 O
197
+ ATOM 196 CG2 THR A 25 6.208 -39.859 5.057 1.00 0.00 C
198
+ ATOM 197 OG1 THR A 25 5.254 -38.387 6.708 1.00 0.00 O
199
+ ATOM 198 N ASP A 26 2.168 -39.126 6.487 1.00 0.00 N
200
+ ATOM 199 CA ASP A 26 0.961 -38.678 7.175 1.00 0.00 C
201
+ ATOM 200 C ASP A 26 1.307 -37.793 8.370 1.00 0.00 C
202
+ ATOM 201 CB ASP A 26 0.128 -39.878 7.633 1.00 0.00 C
203
+ ATOM 202 O ASP A 26 0.431 -37.138 8.939 1.00 0.00 O
204
+ ATOM 203 CG ASP A 26 -0.469 -40.661 6.478 1.00 0.00 C
205
+ ATOM 204 OD1 ASP A 26 -0.833 -40.050 5.450 1.00 0.00 O
206
+ ATOM 205 OD2 ASP A 26 -0.578 -41.901 6.596 1.00 0.00 O
207
+ ATOM 206 N GLU A 27 2.549 -37.741 8.743 1.00 0.00 N
208
+ ATOM 207 CA GLU A 27 2.962 -37.001 9.931 1.00 0.00 C
209
+ ATOM 208 C GLU A 27 4.202 -36.157 9.652 1.00 0.00 C
210
+ ATOM 209 CB GLU A 27 3.230 -37.958 11.095 1.00 0.00 C
211
+ ATOM 210 O GLU A 27 4.956 -36.442 8.718 1.00 0.00 O
212
+ ATOM 211 CG GLU A 27 2.007 -38.755 11.530 1.00 0.00 C
213
+ ATOM 212 CD GLU A 27 2.297 -39.728 12.661 1.00 0.00 C
214
+ ATOM 213 OE1 GLU A 27 1.354 -40.399 13.140 1.00 0.00 O
215
+ ATOM 214 OE2 GLU A 27 3.475 -39.820 13.073 1.00 0.00 O
216
+ ATOM 215 N GLY A 28 4.263 -35.067 10.363 1.00 0.00 N
217
+ ATOM 216 CA GLY A 28 5.464 -34.249 10.280 1.00 0.00 C
218
+ ATOM 217 C GLY A 28 5.167 -32.774 10.089 1.00 0.00 C
219
+ ATOM 218 O GLY A 28 4.060 -32.315 10.377 1.00 0.00 O
220
+ ATOM 219 N THR A 29 6.294 -32.118 9.694 1.00 0.00 N
221
+ ATOM 220 CA THR A 29 6.228 -30.676 9.479 1.00 0.00 C
222
+ ATOM 221 C THR A 29 5.990 -30.359 8.006 1.00 0.00 C
223
+ ATOM 222 CB THR A 29 7.516 -29.980 9.956 1.00 0.00 C
224
+ ATOM 223 O THR A 29 6.596 -30.975 7.127 1.00 0.00 O
225
+ ATOM 224 CG2 THR A 29 7.370 -28.464 9.911 1.00 0.00 C
226
+ ATOM 225 OG1 THR A 29 7.799 -30.383 11.303 1.00 0.00 O
227
+ ATOM 226 N TRP A 30 5.074 -29.521 7.814 1.00 0.00 N
228
+ ATOM 227 CA TRP A 30 4.689 -29.102 6.470 1.00 0.00 C
229
+ ATOM 228 C TRP A 30 5.371 -27.792 6.092 1.00 0.00 C
230
+ ATOM 229 CB TRP A 30 3.170 -28.950 6.369 1.00 0.00 C
231
+ ATOM 230 O TRP A 30 4.947 -26.717 6.523 1.00 0.00 O
232
+ ATOM 231 CG TRP A 30 2.402 -30.106 6.935 1.00 0.00 C
233
+ ATOM 232 CD1 TRP A 30 2.032 -30.292 8.239 1.00 0.00 C
234
+ ATOM 233 CD2 TRP A 30 1.914 -31.243 6.215 1.00 0.00 C
235
+ ATOM 234 CE2 TRP A 30 1.257 -32.077 7.146 1.00 0.00 C
236
+ ATOM 235 CE3 TRP A 30 1.970 -31.636 4.871 1.00 0.00 C
237
+ ATOM 236 NE1 TRP A 30 1.344 -31.475 8.372 1.00 0.00 N
238
+ ATOM 237 CH2 TRP A 30 0.727 -33.644 5.453 1.00 0.00 C
239
+ ATOM 238 CZ2 TRP A 30 0.658 -33.283 6.774 1.00 0.00 C
240
+ ATOM 239 CZ3 TRP A 30 1.373 -32.837 4.504 1.00 0.00 C
241
+ ATOM 240 N VAL A 31 6.347 -27.919 5.260 1.00 0.00 N
242
+ ATOM 241 CA VAL A 31 7.227 -26.775 5.050 1.00 0.00 C
243
+ ATOM 242 C VAL A 31 6.992 -26.189 3.659 1.00 0.00 C
244
+ ATOM 243 CB VAL A 31 8.713 -27.161 5.222 1.00 0.00 C
245
+ ATOM 244 O VAL A 31 7.577 -25.164 3.304 1.00 0.00 O
246
+ ATOM 245 CG1 VAL A 31 9.001 -27.573 6.664 1.00 0.00 C
247
+ ATOM 246 CG2 VAL A 31 9.085 -28.287 4.257 1.00 0.00 C
248
+ ATOM 247 N ALA A 32 6.146 -26.841 2.882 1.00 0.00 N
249
+ ATOM 248 CA ALA A 32 5.889 -26.366 1.525 1.00 0.00 C
250
+ ATOM 249 C ALA A 32 4.406 -26.473 1.178 1.00 0.00 C
251
+ ATOM 250 CB ALA A 32 6.725 -27.153 0.519 1.00 0.00 C
252
+ ATOM 251 O ALA A 32 3.684 -27.288 1.756 1.00 0.00 O
253
+ ATOM 252 N GLY A 33 3.970 -25.627 0.327 1.00 0.00 N
254
+ ATOM 253 CA GLY A 33 2.623 -25.645 -0.220 1.00 0.00 C
255
+ ATOM 254 C GLY A 33 2.588 -25.475 -1.727 1.00 0.00 C
256
+ ATOM 255 O GLY A 33 3.462 -24.824 -2.304 1.00 0.00 O
257
+ ATOM 256 N VAL A 34 1.635 -26.121 -2.360 1.00 0.00 N
258
+ ATOM 257 CA VAL A 34 1.323 -25.861 -3.762 1.00 0.00 C
259
+ ATOM 258 C VAL A 34 0.017 -25.076 -3.864 1.00 0.00 C
260
+ ATOM 259 CB VAL A 34 1.221 -27.172 -4.573 1.00 0.00 C
261
+ ATOM 260 O VAL A 34 -1.051 -25.589 -3.523 1.00 0.00 O
262
+ ATOM 261 CG1 VAL A 34 0.860 -26.881 -6.028 1.00 0.00 C
263
+ ATOM 262 CG2 VAL A 34 2.531 -27.954 -4.491 1.00 0.00 C
264
+ ATOM 263 N PHE A 35 0.170 -23.847 -4.258 1.00 0.00 N
265
+ ATOM 264 CA PHE A 35 -0.949 -22.927 -4.429 1.00 0.00 C
266
+ ATOM 265 C PHE A 35 -1.538 -23.046 -5.830 1.00 0.00 C
267
+ ATOM 266 CB PHE A 35 -0.507 -21.485 -4.166 1.00 0.00 C
268
+ ATOM 267 O PHE A 35 -0.862 -22.755 -6.819 1.00 0.00 O
269
+ ATOM 268 CG PHE A 35 -1.639 -20.493 -4.167 1.00 0.00 C
270
+ ATOM 269 CD1 PHE A 35 -1.827 -19.634 -5.243 1.00 0.00 C
271
+ ATOM 270 CD2 PHE A 35 -2.515 -20.419 -3.092 1.00 0.00 C
272
+ ATOM 271 CE1 PHE A 35 -2.874 -18.715 -5.249 1.00 0.00 C
273
+ ATOM 272 CE2 PHE A 35 -3.563 -19.503 -3.090 1.00 0.00 C
274
+ ATOM 273 CZ PHE A 35 -3.740 -18.652 -4.168 1.00 0.00 C
275
+ ATOM 274 N VAL A 36 -2.781 -23.484 -5.944 1.00 0.00 N
276
+ ATOM 275 CA VAL A 36 -3.473 -23.754 -7.200 1.00 0.00 C
277
+ ATOM 276 C VAL A 36 -4.658 -22.803 -7.352 1.00 0.00 C
278
+ ATOM 277 CB VAL A 36 -3.952 -25.221 -7.280 1.00 0.00 C
279
+ ATOM 278 O VAL A 36 -5.549 -22.772 -6.500 1.00 0.00 O
280
+ ATOM 279 CG1 VAL A 36 -4.447 -25.551 -8.687 1.00 0.00 C
281
+ ATOM 280 CG2 VAL A 36 -2.831 -26.173 -6.868 1.00 0.00 C
282
+ ATOM 281 N TYR A 37 -4.685 -22.038 -8.420 1.00 0.00 N
283
+ ATOM 282 CA TYR A 37 -5.738 -21.039 -8.559 1.00 0.00 C
284
+ ATOM 283 C TYR A 37 -6.047 -20.773 -10.028 1.00 0.00 C
285
+ ATOM 284 CB TYR A 37 -5.338 -19.733 -7.865 1.00 0.00 C
286
+ ATOM 285 O TYR A 37 -5.311 -21.217 -10.913 1.00 0.00 O
287
+ ATOM 286 CG TYR A 37 -4.209 -19.003 -8.551 1.00 0.00 C
288
+ ATOM 287 CD1 TYR A 37 -2.887 -19.411 -8.385 1.00 0.00 C
289
+ ATOM 288 CD2 TYR A 37 -4.462 -17.905 -9.366 1.00 0.00 C
290
+ ATOM 289 CE1 TYR A 37 -1.843 -18.739 -9.014 1.00 0.00 C
291
+ ATOM 290 CE2 TYR A 37 -3.426 -17.226 -9.999 1.00 0.00 C
292
+ ATOM 291 OH TYR A 37 -1.093 -16.982 -10.443 1.00 0.00 O
293
+ ATOM 292 CZ TYR A 37 -2.122 -17.650 -9.818 1.00 0.00 C
294
+ ATOM 293 N GLY A 38 -7.214 -20.189 -10.244 1.00 0.00 N
295
+ ATOM 294 CA GLY A 38 -7.662 -19.910 -11.600 1.00 0.00 C
296
+ ATOM 295 C GLY A 38 -8.576 -20.983 -12.159 1.00 0.00 C
297
+ ATOM 296 O GLY A 38 -9.152 -21.771 -11.404 1.00 0.00 O
298
+ ATOM 297 N GLY A 39 -8.758 -20.881 -13.514 1.00 0.00 N
299
+ ATOM 298 CA GLY A 39 -9.714 -21.789 -14.128 1.00 0.00 C
300
+ ATOM 299 C GLY A 39 -11.140 -21.554 -13.669 1.00 0.00 C
301
+ ATOM 300 O GLY A 39 -11.519 -20.423 -13.356 1.00 0.00 O
302
+ ATOM 301 N SER A 40 -11.906 -22.574 -13.813 1.00 0.00 N
303
+ ATOM 302 CA SER A 40 -13.268 -22.496 -13.292 1.00 0.00 C
304
+ ATOM 303 C SER A 40 -13.363 -23.109 -11.900 1.00 0.00 C
305
+ ATOM 304 CB SER A 40 -14.244 -23.199 -14.236 1.00 0.00 C
306
+ ATOM 305 O SER A 40 -12.546 -23.954 -11.530 1.00 0.00 O
307
+ ATOM 306 OG SER A 40 -14.101 -24.606 -14.149 1.00 0.00 O
308
+ ATOM 307 N LYS A 41 -14.339 -22.730 -11.197 1.00 0.00 N
309
+ ATOM 308 CA LYS A 41 -14.591 -23.317 -9.883 1.00 0.00 C
310
+ ATOM 309 C LYS A 41 -14.706 -24.835 -9.972 1.00 0.00 C
311
+ ATOM 310 CB LYS A 41 -15.862 -22.729 -9.269 1.00 0.00 C
312
+ ATOM 311 O LYS A 41 -14.157 -25.554 -9.135 1.00 0.00 O
313
+ ATOM 312 CG LYS A 41 -16.183 -23.265 -7.880 1.00 0.00 C
314
+ ATOM 313 CD LYS A 41 -17.460 -22.650 -7.325 1.00 0.00 C
315
+ ATOM 314 CE LYS A 41 -17.812 -23.226 -5.960 1.00 0.00 C
316
+ ATOM 315 NZ LYS A 41 -19.061 -22.621 -5.408 1.00 0.00 N
317
+ ATOM 316 N THR A 42 -15.388 -25.322 -11.007 1.00 0.00 N
318
+ ATOM 317 CA THR A 42 -15.591 -26.756 -11.184 1.00 0.00 C
319
+ ATOM 318 C THR A 42 -14.271 -27.455 -11.497 1.00 0.00 C
320
+ ATOM 319 CB THR A 42 -16.606 -27.044 -12.305 1.00 0.00 C
321
+ ATOM 320 O THR A 42 -13.984 -28.524 -10.955 1.00 0.00 O
322
+ ATOM 321 CG2 THR A 42 -16.852 -28.541 -12.455 1.00 0.00 C
323
+ ATOM 322 OG1 THR A 42 -17.847 -26.395 -11.996 1.00 0.00 O
324
+ ATOM 323 N SER A 43 -13.493 -26.867 -12.368 1.00 0.00 N
325
+ ATOM 324 CA SER A 43 -12.200 -27.454 -12.701 1.00 0.00 C
326
+ ATOM 325 C SER A 43 -11.301 -27.544 -11.472 1.00 0.00 C
327
+ ATOM 326 CB SER A 43 -11.505 -26.639 -13.792 1.00 0.00 C
328
+ ATOM 327 O SER A 43 -10.652 -28.566 -11.245 1.00 0.00 O
329
+ ATOM 328 OG SER A 43 -12.260 -26.658 -14.991 1.00 0.00 O
330
+ ATOM 329 N LEU A 44 -11.327 -26.547 -10.673 1.00 0.00 N
331
+ ATOM 330 CA LEU A 44 -10.514 -26.538 -9.461 1.00 0.00 C
332
+ ATOM 331 C LEU A 44 -11.037 -27.551 -8.448 1.00 0.00 C
333
+ ATOM 332 CB LEU A 44 -10.495 -25.139 -8.839 1.00 0.00 C
334
+ ATOM 333 O LEU A 44 -10.253 -28.236 -7.787 1.00 0.00 O
335
+ ATOM 334 CG LEU A 44 -9.459 -24.163 -9.399 1.00 0.00 C
336
+ ATOM 335 CD1 LEU A 44 -9.591 -22.804 -8.720 1.00 0.00 C
337
+ ATOM 336 CD2 LEU A 44 -8.050 -24.719 -9.227 1.00 0.00 C
338
+ ATOM 337 N TYR A 45 -12.309 -27.602 -8.324 1.00 0.00 N
339
+ ATOM 338 CA TYR A 45 -12.913 -28.586 -7.432 1.00 0.00 C
340
+ ATOM 339 C TYR A 45 -12.511 -30.001 -7.830 1.00 0.00 C
341
+ ATOM 340 CB TYR A 45 -14.438 -28.455 -7.438 1.00 0.00 C
342
+ ATOM 341 O TYR A 45 -12.082 -30.792 -6.987 1.00 0.00 O
343
+ ATOM 342 CG TYR A 45 -15.144 -29.534 -6.652 1.00 0.00 C
344
+ ATOM 343 CD1 TYR A 45 -15.696 -30.640 -7.293 1.00 0.00 C
345
+ ATOM 344 CD2 TYR A 45 -15.260 -29.448 -5.269 1.00 0.00 C
346
+ ATOM 345 CE1 TYR A 45 -16.348 -31.637 -6.573 1.00 0.00 C
347
+ ATOM 346 CE2 TYR A 45 -15.910 -30.437 -4.539 1.00 0.00 C
348
+ ATOM 347 OH TYR A 45 -17.095 -32.509 -4.481 1.00 0.00 O
349
+ ATOM 348 CZ TYR A 45 -16.450 -31.526 -5.199 1.00 0.00 C
350
+ ATOM 349 N ASN A 46 -12.654 -30.283 -9.122 1.00 0.00 N
351
+ ATOM 350 CA ASN A 46 -12.282 -31.604 -9.618 1.00 0.00 C
352
+ ATOM 351 C ASN A 46 -10.801 -31.893 -9.387 1.00 0.00 C
353
+ ATOM 352 CB ASN A 46 -12.624 -31.734 -11.104 1.00 0.00 C
354
+ ATOM 353 O ASN A 46 -10.441 -32.980 -8.933 1.00 0.00 O
355
+ ATOM 354 CG ASN A 46 -14.117 -31.707 -11.365 1.00 0.00 C
356
+ ATOM 355 ND2 ASN A 46 -14.498 -31.384 -12.596 1.00 0.00 N
357
+ ATOM 356 OD1 ASN A 46 -14.921 -31.974 -10.468 1.00 0.00 O
358
+ ATOM 357 N LEU A 47 -10.012 -30.954 -9.665 1.00 0.00 N
359
+ ATOM 358 CA LEU A 47 -8.573 -31.122 -9.492 1.00 0.00 C
360
+ ATOM 359 C LEU A 47 -8.222 -31.317 -8.021 1.00 0.00 C
361
+ ATOM 360 CB LEU A 47 -7.820 -29.911 -10.052 1.00 0.00 C
362
+ ATOM 361 O LEU A 47 -7.394 -32.167 -7.683 1.00 0.00 O
363
+ ATOM 362 CG LEU A 47 -6.294 -29.973 -9.986 1.00 0.00 C
364
+ ATOM 363 CD1 LEU A 47 -5.782 -31.215 -10.710 1.00 0.00 C
365
+ ATOM 364 CD2 LEU A 47 -5.681 -28.711 -10.583 1.00 0.00 C
366
+ ATOM 365 N ARG A 48 -8.855 -30.633 -7.141 1.00 0.00 N
367
+ ATOM 366 CA ARG A 48 -8.635 -30.783 -5.706 1.00 0.00 C
368
+ ATOM 367 C ARG A 48 -8.969 -32.198 -5.247 1.00 0.00 C
369
+ ATOM 368 CB ARG A 48 -9.471 -29.767 -4.924 1.00 0.00 C
370
+ ATOM 369 O ARG A 48 -8.184 -32.827 -4.534 1.00 0.00 O
371
+ ATOM 370 CG ARG A 48 -9.333 -29.888 -3.414 1.00 0.00 C
372
+ ATOM 371 CD ARG A 48 -10.201 -28.871 -2.686 1.00 0.00 C
373
+ ATOM 372 NE ARG A 48 -10.233 -29.123 -1.248 1.00 0.00 N
374
+ ATOM 373 NH1 ARG A 48 -12.096 -30.488 -1.322 1.00 0.00 N
375
+ ATOM 374 NH2 ARG A 48 -11.071 -30.047 0.680 1.00 0.00 N
376
+ ATOM 375 CZ ARG A 48 -11.134 -29.885 -0.634 1.00 0.00 C
377
+ ATOM 376 N ARG A 49 -10.064 -32.653 -5.667 1.00 0.00 N
378
+ ATOM 377 CA ARG A 49 -10.492 -33.998 -5.296 1.00 0.00 C
379
+ ATOM 378 C ARG A 49 -9.557 -35.050 -5.883 1.00 0.00 C
380
+ ATOM 379 CB ARG A 49 -11.926 -34.254 -5.761 1.00 0.00 C
381
+ ATOM 380 O ARG A 49 -9.184 -36.007 -5.200 1.00 0.00 O
382
+ ATOM 381 CG ARG A 49 -12.964 -33.393 -5.060 1.00 0.00 C
383
+ ATOM 382 CD ARG A 49 -13.052 -33.712 -3.574 1.00 0.00 C
384
+ ATOM 383 NE ARG A 49 -13.617 -35.038 -3.341 1.00 0.00 N
385
+ ATOM 384 NH1 ARG A 49 -14.660 -34.470 -1.359 1.00 0.00 N
386
+ ATOM 385 NH2 ARG A 49 -14.831 -36.603 -2.179 1.00 0.00 N
387
+ ATOM 386 CZ ARG A 49 -14.368 -35.367 -2.293 1.00 0.00 C
388
+ ATOM 387 N GLY A 50 -9.221 -34.839 -7.161 1.00 0.00 N
389
+ ATOM 388 CA GLY A 50 -8.258 -35.740 -7.775 1.00 0.00 C
390
+ ATOM 389 C GLY A 50 -6.911 -35.739 -7.076 1.00 0.00 C
391
+ ATOM 390 O GLY A 50 -6.309 -36.796 -6.878 1.00 0.00 O
392
+ ATOM 391 N THR A 51 -6.457 -34.573 -6.648 1.00 0.00 N
393
+ ATOM 392 CA THR A 51 -5.190 -34.459 -5.933 1.00 0.00 C
394
+ ATOM 393 C THR A 51 -5.258 -35.185 -4.593 1.00 0.00 C
395
+ ATOM 394 CB THR A 51 -4.809 -32.985 -5.704 1.00 0.00 C
396
+ ATOM 395 O THR A 51 -4.320 -35.890 -4.215 1.00 0.00 O
397
+ ATOM 396 CG2 THR A 51 -3.477 -32.869 -4.970 1.00 0.00 C
398
+ ATOM 397 OG1 THR A 51 -4.705 -32.321 -6.968 1.00 0.00 O
399
+ ATOM 398 N ALA A 52 -6.377 -35.071 -3.920 1.00 0.00 N
400
+ ATOM 399 CA ALA A 52 -6.574 -35.764 -2.650 1.00 0.00 C
401
+ ATOM 400 C ALA A 52 -6.521 -37.278 -2.836 1.00 0.00 C
402
+ ATOM 401 CB ALA A 52 -7.903 -35.355 -2.020 1.00 0.00 C
403
+ ATOM 402 O ALA A 52 -5.994 -37.997 -1.985 1.00 0.00 O
404
+ ATOM 403 N LEU A 53 -6.991 -37.742 -3.938 1.00 0.00 N
405
+ ATOM 404 CA LEU A 53 -6.963 -39.168 -4.242 1.00 0.00 C
406
+ ATOM 405 C LEU A 53 -5.564 -39.608 -4.658 1.00 0.00 C
407
+ ATOM 406 CB LEU A 53 -7.967 -39.499 -5.349 1.00 0.00 C
408
+ ATOM 407 O LEU A 53 -5.137 -40.719 -4.337 1.00 0.00 O
409
+ ATOM 408 CG LEU A 53 -9.447 -39.424 -4.969 1.00 0.00 C
410
+ ATOM 409 CD1 LEU A 53 -10.322 -39.682 -6.191 1.00 0.00 C
411
+ ATOM 410 CD2 LEU A 53 -9.764 -40.419 -3.858 1.00 0.00 C
412
+ ATOM 411 N ALA A 54 -4.896 -38.789 -5.353 1.00 0.00 N
413
+ ATOM 412 CA ALA A 54 -3.569 -39.129 -5.859 1.00 0.00 C
414
+ ATOM 413 C ALA A 54 -2.536 -39.125 -4.735 1.00 0.00 C
415
+ ATOM 414 CB ALA A 54 -3.155 -38.159 -6.962 1.00 0.00 C
416
+ ATOM 415 O ALA A 54 -1.576 -39.900 -4.764 1.00 0.00 O
417
+ ATOM 416 N ILE A 55 -2.716 -38.203 -3.777 1.00 0.00 N
418
+ ATOM 417 CA ILE A 55 -1.805 -38.043 -2.648 1.00 0.00 C
419
+ ATOM 418 C ILE A 55 -2.601 -38.010 -1.345 1.00 0.00 C
420
+ ATOM 419 CB ILE A 55 -0.950 -36.764 -2.788 1.00 0.00 C
421
+ ATOM 420 O ILE A 55 -2.741 -36.954 -0.723 1.00 0.00 O
422
+ ATOM 421 CG1 ILE A 55 -0.418 -36.631 -4.219 1.00 0.00 C
423
+ ATOM 422 CG2 ILE A 55 0.198 -36.769 -1.775 1.00 0.00 C
424
+ ATOM 423 CD1 ILE A 55 0.301 -35.318 -4.493 1.00 0.00 C
425
+ ATOM 424 N PRO A 56 -2.954 -39.136 -0.890 1.00 0.00 N
426
+ ATOM 425 CA PRO A 56 -3.829 -39.173 0.284 1.00 0.00 C
427
+ ATOM 426 C PRO A 56 -3.152 -38.638 1.543 1.00 0.00 C
428
+ ATOM 427 CB PRO A 56 -4.159 -40.660 0.431 1.00 0.00 C
429
+ ATOM 428 O PRO A 56 -3.831 -38.183 2.468 1.00 0.00 O
430
+ ATOM 429 CG PRO A 56 -3.867 -41.251 -0.910 1.00 0.00 C
431
+ ATOM 430 CD PRO A 56 -2.840 -40.396 -1.595 1.00 0.00 C
432
+ ATOM 431 N GLN A 57 -1.891 -38.652 1.604 1.00 0.00 N
433
+ ATOM 432 CA GLN A 57 -1.134 -38.236 2.780 1.00 0.00 C
434
+ ATOM 433 C GLN A 57 -1.030 -36.715 2.857 1.00 0.00 C
435
+ ATOM 434 CB GLN A 57 0.263 -38.857 2.768 1.00 0.00 C
436
+ ATOM 435 O GLN A 57 -0.649 -36.165 3.892 1.00 0.00 O
437
+ ATOM 436 CG GLN A 57 0.260 -40.377 2.864 1.00 0.00 C
438
+ ATOM 437 CD GLN A 57 0.039 -41.050 1.523 1.00 0.00 C
439
+ ATOM 438 NE2 GLN A 57 -0.067 -42.374 1.534 1.00 0.00 N
440
+ ATOM 439 OE1 GLN A 57 -0.036 -40.384 0.484 1.00 0.00 O
441
+ ATOM 440 N CYS A 58 -1.326 -36.007 1.792 1.00 0.00 N
442
+ ATOM 441 CA CYS A 58 -1.205 -34.554 1.805 1.00 0.00 C
443
+ ATOM 442 C CYS A 58 -2.341 -33.918 2.596 1.00 0.00 C
444
+ ATOM 443 CB CYS A 58 -1.193 -34.004 0.378 1.00 0.00 C
445
+ ATOM 444 O CYS A 58 -3.288 -34.601 2.987 1.00 0.00 O
446
+ ATOM 445 SG CYS A 58 -2.821 -33.983 -0.406 1.00 0.00 S
447
+ ATOM 446 N ARG A 59 -2.155 -32.639 2.939 1.00 0.00 N
448
+ ATOM 447 CA ARG A 59 -3.230 -31.817 3.487 1.00 0.00 C
449
+ ATOM 448 C ARG A 59 -3.681 -30.763 2.481 1.00 0.00 C
450
+ ATOM 449 CB ARG A 59 -2.783 -31.143 4.786 1.00 0.00 C
451
+ ATOM 450 O ARG A 59 -2.857 -30.178 1.775 1.00 0.00 O
452
+ ATOM 451 CG ARG A 59 -2.301 -32.117 5.851 1.00 0.00 C
453
+ ATOM 452 CD ARG A 59 -3.438 -32.979 6.381 1.00 0.00 C
454
+ ATOM 453 NE ARG A 59 -2.991 -33.855 7.462 1.00 0.00 N
455
+ ATOM 454 NH1 ARG A 59 -1.987 -35.402 6.069 1.00 0.00 N
456
+ ATOM 455 NH2 ARG A 59 -1.956 -35.706 8.341 1.00 0.00 N
457
+ ATOM 456 CZ ARG A 59 -2.312 -34.986 7.288 1.00 0.00 C
458
+ ATOM 457 N LEU A 60 -4.956 -30.615 2.428 1.00 0.00 N
459
+ ATOM 458 CA LEU A 60 -5.508 -29.653 1.479 1.00 0.00 C
460
+ ATOM 459 C LEU A 60 -6.435 -28.668 2.181 1.00 0.00 C
461
+ ATOM 460 CB LEU A 60 -6.263 -30.376 0.362 1.00 0.00 C
462
+ ATOM 461 O LEU A 60 -7.215 -29.057 3.054 1.00 0.00 O
463
+ ATOM 462 CG LEU A 60 -5.416 -31.211 -0.601 1.00 0.00 C
464
+ ATOM 463 CD1 LEU A 60 -6.275 -32.273 -1.279 1.00 0.00 C
465
+ ATOM 464 CD2 LEU A 60 -4.748 -30.315 -1.638 1.00 0.00 C
466
+ ATOM 465 N THR A 61 -6.341 -27.462 1.769 1.00 0.00 N
467
+ ATOM 466 CA THR A 61 -7.349 -26.508 2.216 1.00 0.00 C
468
+ ATOM 467 C THR A 61 -8.684 -26.767 1.523 1.00 0.00 C
469
+ ATOM 468 CB THR A 61 -6.903 -25.058 1.951 1.00 0.00 C
470
+ ATOM 469 O THR A 61 -8.728 -27.397 0.465 1.00 0.00 O
471
+ ATOM 470 CG2 THR A 61 -5.528 -24.787 2.552 1.00 0.00 C
472
+ ATOM 471 OG1 THR A 61 -6.848 -24.832 0.537 1.00 0.00 O
473
+ ATOM 472 N PRO A 62 -9.762 -26.233 2.052 1.00 0.00 N
474
+ ATOM 473 CA PRO A 62 -10.989 -26.158 1.255 1.00 0.00 C
475
+ ATOM 474 C PRO A 62 -10.833 -25.285 0.012 1.00 0.00 C
476
+ ATOM 475 CB PRO A 62 -12.003 -25.548 2.226 1.00 0.00 C
477
+ ATOM 476 O PRO A 62 -9.845 -24.556 -0.114 1.00 0.00 O
478
+ ATOM 477 CG PRO A 62 -11.427 -25.793 3.584 1.00 0.00 C
479
+ ATOM 478 CD PRO A 62 -9.929 -25.769 3.477 1.00 0.00 C
480
+ ATOM 479 N LEU A 63 -11.761 -25.491 -0.916 1.00 0.00 N
481
+ ATOM 480 CA LEU A 63 -11.844 -24.552 -2.029 1.00 0.00 C
482
+ ATOM 481 C LEU A 63 -12.319 -23.184 -1.553 1.00 0.00 C
483
+ ATOM 482 CB LEU A 63 -12.786 -25.085 -3.111 1.00 0.00 C
484
+ ATOM 483 O LEU A 63 -13.411 -23.061 -0.994 1.00 0.00 O
485
+ ATOM 484 CG LEU A 63 -12.734 -24.376 -4.466 1.00 0.00 C
486
+ ATOM 485 CD1 LEU A 63 -11.392 -24.629 -5.145 1.00 0.00 C
487
+ ATOM 486 CD2 LEU A 63 -13.884 -24.835 -5.355 1.00 0.00 C
488
+ ATOM 487 N SER A 64 -11.476 -22.176 -1.806 1.00 0.00 N
489
+ ATOM 488 CA SER A 64 -11.767 -20.824 -1.340 1.00 0.00 C
490
+ ATOM 489 C SER A 64 -11.621 -19.808 -2.467 1.00 0.00 C
491
+ ATOM 490 CB SER A 64 -10.845 -20.447 -0.180 1.00 0.00 C
492
+ ATOM 491 O SER A 64 -11.251 -20.165 -3.588 1.00 0.00 O
493
+ ATOM 492 OG SER A 64 -11.004 -21.347 0.903 1.00 0.00 O
494
+ ATOM 493 N ARG A 65 -12.023 -18.583 -2.170 1.00 0.00 N
495
+ ATOM 494 CA ARG A 65 -11.879 -17.493 -3.131 1.00 0.00 C
496
+ ATOM 495 C ARG A 65 -10.754 -16.548 -2.724 1.00 0.00 C
497
+ ATOM 496 CB ARG A 65 -13.193 -16.718 -3.267 1.00 0.00 C
498
+ ATOM 497 O ARG A 65 -10.576 -16.263 -1.538 1.00 0.00 O
499
+ ATOM 498 CG ARG A 65 -14.297 -17.494 -3.966 1.00 0.00 C
500
+ ATOM 499 CD ARG A 65 -15.528 -16.631 -4.205 1.00 0.00 C
501
+ ATOM 500 NE ARG A 65 -16.601 -17.389 -4.842 1.00 0.00 N
502
+ ATOM 501 NH1 ARG A 65 -17.716 -15.531 -5.646 1.00 0.00 N
503
+ ATOM 502 NH2 ARG A 65 -18.538 -17.632 -6.051 1.00 0.00 N
504
+ ATOM 503 CZ ARG A 65 -17.616 -16.849 -5.511 1.00 0.00 C
505
+ ATOM 504 N LEU A 66 -10.046 -16.086 -3.734 1.00 0.00 N
506
+ ATOM 505 CA LEU A 66 -9.014 -15.085 -3.491 1.00 0.00 C
507
+ ATOM 506 C LEU A 66 -9.631 -13.768 -3.031 1.00 0.00 C
508
+ ATOM 507 CB LEU A 66 -8.180 -14.856 -4.755 1.00 0.00 C
509
+ ATOM 508 O LEU A 66 -10.772 -13.458 -3.378 1.00 0.00 O
510
+ ATOM 509 CG LEU A 66 -7.207 -15.973 -5.137 1.00 0.00 C
511
+ ATOM 510 CD1 LEU A 66 -6.535 -15.657 -6.469 1.00 0.00 C
512
+ ATOM 511 CD2 LEU A 66 -6.167 -16.173 -4.041 1.00 0.00 C
513
+ ATOM 512 N PRO A 67 -8.861 -13.023 -2.228 1.00 0.00 N
514
+ ATOM 513 CA PRO A 67 -9.338 -11.692 -1.847 1.00 0.00 C
515
+ ATOM 514 C PRO A 67 -9.472 -10.749 -3.041 1.00 0.00 C
516
+ ATOM 515 CB PRO A 67 -8.264 -11.195 -0.877 1.00 0.00 C
517
+ ATOM 516 O PRO A 67 -8.825 -10.955 -4.071 1.00 0.00 O
518
+ ATOM 517 CG PRO A 67 -7.031 -11.950 -1.255 1.00 0.00 C
519
+ ATOM 518 CD PRO A 67 -7.440 -13.277 -1.829 1.00 0.00 C
520
+ ATOM 519 N PHE A 68 -10.433 -9.862 -2.939 1.00 0.00 N
521
+ ATOM 520 CA PHE A 68 -10.636 -8.830 -3.948 1.00 0.00 C
522
+ ATOM 521 C PHE A 68 -10.559 -7.441 -3.326 1.00 0.00 C
523
+ ATOM 522 CB PHE A 68 -11.986 -9.018 -4.647 1.00 0.00 C
524
+ ATOM 523 O PHE A 68 -11.137 -7.197 -2.267 1.00 0.00 O
525
+ ATOM 524 CG PHE A 68 -12.265 -7.995 -5.715 1.00 0.00 C
526
+ ATOM 525 CD1 PHE A 68 -13.171 -6.965 -5.491 1.00 0.00 C
527
+ ATOM 526 CD2 PHE A 68 -11.621 -8.063 -6.943 1.00 0.00 C
528
+ ATOM 527 CE1 PHE A 68 -13.430 -6.016 -6.478 1.00 0.00 C
529
+ ATOM 528 CE2 PHE A 68 -11.875 -7.119 -7.934 1.00 0.00 C
530
+ ATOM 529 CZ PHE A 68 -12.782 -6.096 -7.700 1.00 0.00 C
531
+ ATOM 530 N GLY A 69 -9.843 -6.538 -3.943 1.00 0.00 N
532
+ ATOM 531 CA GLY A 69 -9.747 -5.146 -3.533 1.00 0.00 C
533
+ ATOM 532 C GLY A 69 -8.648 -4.897 -2.518 1.00 0.00 C
534
+ ATOM 533 O GLY A 69 -7.656 -5.628 -2.477 1.00 0.00 O
535
+ ATOM 534 N MET A 70 -8.721 -3.698 -1.916 1.00 0.00 N
536
+ ATOM 535 CA MET A 70 -7.688 -3.225 -1.000 1.00 0.00 C
537
+ ATOM 536 C MET A 70 -8.054 -3.544 0.446 1.00 0.00 C
538
+ ATOM 537 CB MET A 70 -7.472 -1.719 -1.164 1.00 0.00 C
539
+ ATOM 538 O MET A 70 -9.223 -3.788 0.755 1.00 0.00 O
540
+ ATOM 539 CG MET A 70 -6.961 -1.320 -2.539 1.00 0.00 C
541
+ ATOM 540 SD MET A 70 -6.340 0.406 -2.583 1.00 0.00 S
542
+ ATOM 541 CE MET A 70 -7.446 1.112 -3.836 1.00 0.00 C
543
+ ATOM 542 N ALA A 71 -7.072 -3.860 1.252 1.00 0.00 N
544
+ ATOM 543 CA ALA A 71 -7.258 -3.992 2.695 1.00 0.00 C
545
+ ATOM 544 C ALA A 71 -8.103 -2.847 3.246 1.00 0.00 C
546
+ ATOM 545 CB ALA A 71 -5.906 -4.040 3.404 1.00 0.00 C
547
+ ATOM 546 O ALA A 71 -7.978 -1.704 2.799 1.00 0.00 O
548
+ ATOM 547 N PRO A 72 -9.222 -3.278 3.876 1.00 0.00 N
549
+ ATOM 548 CA PRO A 72 -9.965 -2.171 4.481 1.00 0.00 C
550
+ ATOM 549 C PRO A 72 -9.059 -1.184 5.216 1.00 0.00 C
551
+ ATOM 550 CB PRO A 72 -10.912 -2.872 5.457 1.00 0.00 C
552
+ ATOM 551 O PRO A 72 -8.015 -1.575 5.745 1.00 0.00 O
553
+ ATOM 552 CG PRO A 72 -10.476 -4.302 5.452 1.00 0.00 C
554
+ ATOM 553 CD PRO A 72 -9.412 -4.472 4.407 1.00 0.00 C
555
+ ATOM 554 N GLY A 73 -9.077 0.186 4.703 1.00 0.00 N
556
+ ATOM 555 CA GLY A 73 -8.319 1.199 5.420 1.00 0.00 C
557
+ ATOM 556 C GLY A 73 -8.472 1.104 6.926 1.00 0.00 C
558
+ ATOM 557 O GLY A 73 -9.187 0.235 7.429 1.00 0.00 O
559
+ ATOM 558 N PRO A 74 -7.588 1.889 7.543 1.00 0.00 N
560
+ ATOM 559 CA PRO A 74 -7.725 1.999 8.997 1.00 0.00 C
561
+ ATOM 560 C PRO A 74 -9.089 2.536 9.423 1.00 0.00 C
562
+ ATOM 561 CB PRO A 74 -6.609 2.973 9.384 1.00 0.00 C
563
+ ATOM 562 O PRO A 74 -9.661 3.389 8.739 1.00 0.00 O
564
+ ATOM 563 CG PRO A 74 -6.233 3.650 8.106 1.00 0.00 C
565
+ ATOM 564 CD PRO A 74 -6.723 2.812 6.960 1.00 0.00 C
566
+ ATOM 565 N GLY A 75 -10.018 1.803 10.148 1.00 0.00 N
567
+ ATOM 566 CA GLY A 75 -11.311 2.150 10.717 1.00 0.00 C
568
+ ATOM 567 C GLY A 75 -12.170 0.939 11.027 1.00 0.00 C
569
+ ATOM 568 O GLY A 75 -11.756 -0.199 10.796 1.00 0.00 O
570
+ ATOM 569 N PRO A 76 -13.212 1.240 11.739 1.00 0.00 N
571
+ ATOM 570 CA PRO A 76 -13.977 0.145 12.339 1.00 0.00 C
572
+ ATOM 571 C PRO A 76 -14.510 -0.841 11.302 1.00 0.00 C
573
+ ATOM 572 CB PRO A 76 -15.126 0.865 13.049 1.00 0.00 C
574
+ ATOM 573 O PRO A 76 -14.959 -1.933 11.655 1.00 0.00 O
575
+ ATOM 574 CG PRO A 76 -15.105 2.254 12.496 1.00 0.00 C
576
+ ATOM 575 CD PRO A 76 -13.772 2.488 11.846 1.00 0.00 C
577
+ ATOM 576 N GLN A 77 -15.083 -0.380 10.137 1.00 0.00 N
578
+ ATOM 577 CA GLN A 77 -15.888 -1.320 9.365 1.00 0.00 C
579
+ ATOM 578 C GLN A 77 -15.007 -2.230 8.514 1.00 0.00 C
580
+ ATOM 579 CB GLN A 77 -16.883 -0.572 8.477 1.00 0.00 C
581
+ ATOM 580 O GLN A 77 -14.340 -1.765 7.587 1.00 0.00 O
582
+ ATOM 581 CG GLN A 77 -18.129 -0.098 9.214 1.00 0.00 C
583
+ ATOM 582 CD GLN A 77 -19.212 0.401 8.276 1.00 0.00 C
584
+ ATOM 583 NE2 GLN A 77 -20.379 0.712 8.829 1.00 0.00 N
585
+ ATOM 584 OE1 GLN A 77 -19.000 0.508 7.063 1.00 0.00 O
586
+ ATOM 585 N PRO A 78 -14.538 -3.255 9.067 1.00 0.00 N
587
+ ATOM 586 CA PRO A 78 -14.003 -4.099 7.996 1.00 0.00 C
588
+ ATOM 587 C PRO A 78 -15.010 -4.339 6.875 1.00 0.00 C
589
+ ATOM 588 CB PRO A 78 -13.664 -5.408 8.715 1.00 0.00 C
590
+ ATOM 589 O PRO A 78 -16.103 -4.856 7.120 1.00 0.00 O
591
+ ATOM 590 CG PRO A 78 -14.358 -5.309 10.034 1.00 0.00 C
592
+ ATOM 591 CD PRO A 78 -14.811 -3.891 10.231 1.00 0.00 C
593
+ ATOM 592 N GLY A 79 -15.190 -3.372 5.972 1.00 0.00 N
594
+ ATOM 593 CA GLY A 79 -16.054 -3.845 4.903 1.00 0.00 C
595
+ ATOM 594 C GLY A 79 -15.836 -5.306 4.561 1.00 0.00 C
596
+ ATOM 595 O GLY A 79 -14.880 -5.924 5.034 1.00 0.00 O
597
+ ATOM 596 N PRO A 80 -16.999 -5.924 4.291 1.00 0.00 N
598
+ ATOM 597 CA PRO A 80 -16.787 -7.319 3.896 1.00 0.00 C
599
+ ATOM 598 C PRO A 80 -15.597 -7.493 2.957 1.00 0.00 C
600
+ ATOM 599 CB PRO A 80 -18.096 -7.688 3.194 1.00 0.00 C
601
+ ATOM 600 O PRO A 80 -15.333 -6.624 2.121 1.00 0.00 O
602
+ ATOM 601 CG PRO A 80 -18.790 -6.384 2.966 1.00 0.00 C
603
+ ATOM 602 CD PRO A 80 -18.109 -5.332 3.793 1.00 0.00 C
604
+ ATOM 603 N LEU A 81 -14.762 -8.298 3.406 1.00 0.00 N
605
+ ATOM 604 CA LEU A 81 -13.719 -8.696 2.467 1.00 0.00 C
606
+ ATOM 605 C LEU A 81 -14.313 -9.030 1.103 1.00 0.00 C
607
+ ATOM 606 CB LEU A 81 -12.942 -9.900 3.007 1.00 0.00 C
608
+ ATOM 607 O LEU A 81 -15.167 -9.913 0.993 1.00 0.00 O
609
+ ATOM 608 CG LEU A 81 -11.852 -9.597 4.037 1.00 0.00 C
610
+ ATOM 609 CD1 LEU A 81 -11.684 -10.775 4.992 1.00 0.00 C
611
+ ATOM 610 CD2 LEU A 81 -10.535 -9.274 3.342 1.00 0.00 C
612
+ ATOM 611 N ARG A 82 -14.113 -8.192 0.191 1.00 0.00 N
613
+ ATOM 612 CA ARG A 82 -14.532 -8.527 -1.166 1.00 0.00 C
614
+ ATOM 613 C ARG A 82 -13.738 -9.712 -1.707 1.00 0.00 C
615
+ ATOM 614 CB ARG A 82 -14.369 -7.320 -2.093 1.00 0.00 C
616
+ ATOM 615 O ARG A 82 -12.516 -9.766 -1.561 1.00 0.00 O
617
+ ATOM 616 CG ARG A 82 -15.287 -6.156 -1.755 1.00 0.00 C
618
+ ATOM 617 CD ARG A 82 -15.138 -5.014 -2.750 1.00 0.00 C
619
+ ATOM 618 NE ARG A 82 -16.002 -3.887 -2.410 1.00 0.00 N
620
+ ATOM 619 NH1 ARG A 82 -15.509 -2.668 -4.309 1.00 0.00 N
621
+ ATOM 620 NH2 ARG A 82 -16.970 -1.833 -2.754 1.00 0.00 N
622
+ ATOM 621 CZ ARG A 82 -16.158 -2.798 -3.159 1.00 0.00 C
623
+ ATOM 622 N GLU A 83 -14.482 -10.749 -2.012 1.00 0.00 N
624
+ ATOM 623 CA GLU A 83 -13.872 -11.928 -2.620 1.00 0.00 C
625
+ ATOM 624 C GLU A 83 -13.897 -11.840 -4.143 1.00 0.00 C
626
+ ATOM 625 CB GLU A 83 -14.583 -13.201 -2.155 1.00 0.00 C
627
+ ATOM 626 O GLU A 83 -14.872 -11.359 -4.726 1.00 0.00 O
628
+ ATOM 627 CG GLU A 83 -14.425 -13.486 -0.668 1.00 0.00 C
629
+ ATOM 628 CD GLU A 83 -15.071 -14.792 -0.236 1.00 0.00 C
630
+ ATOM 629 OE1 GLU A 83 -14.685 -15.340 0.821 1.00 0.00 O
631
+ ATOM 630 OE2 GLU A 83 -15.971 -15.273 -0.961 1.00 0.00 O
632
+ ATOM 631 N SER A 84 -12.848 -12.256 -4.695 1.00 0.00 N
633
+ ATOM 632 CA SER A 84 -12.791 -12.343 -6.151 1.00 0.00 C
634
+ ATOM 633 C SER A 84 -13.585 -13.541 -6.663 1.00 0.00 C
635
+ ATOM 634 CB SER A 84 -11.342 -12.442 -6.627 1.00 0.00 C
636
+ ATOM 635 O SER A 84 -14.073 -14.352 -5.875 1.00 0.00 O
637
+ ATOM 636 OG SER A 84 -10.910 -13.791 -6.650 1.00 0.00 O
638
+ ATOM 637 N ILE A 85 -13.721 -13.556 -8.010 1.00 0.00 N
639
+ ATOM 638 CA ILE A 85 -14.345 -14.714 -8.641 1.00 0.00 C
640
+ ATOM 639 C ILE A 85 -13.315 -15.832 -8.799 1.00 0.00 C
641
+ ATOM 640 CB ILE A 85 -14.957 -14.351 -10.012 1.00 0.00 C
642
+ ATOM 641 O ILE A 85 -13.671 -16.974 -9.098 1.00 0.00 O
643
+ ATOM 642 CG1 ILE A 85 -13.868 -13.848 -10.967 1.00 0.00 C
644
+ ATOM 643 CG2 ILE A 85 -16.066 -13.309 -9.848 1.00 0.00 C
645
+ ATOM 644 CD1 ILE A 85 -14.316 -13.745 -12.418 1.00 0.00 C
646
+ ATOM 645 N VAL A 86 -12.108 -15.555 -8.512 1.00 0.00 N
647
+ ATOM 646 CA VAL A 86 -11.036 -16.527 -8.696 1.00 0.00 C
648
+ ATOM 647 C VAL A 86 -10.962 -17.450 -7.481 1.00 0.00 C
649
+ ATOM 648 CB VAL A 86 -9.673 -15.833 -8.921 1.00 0.00 C
650
+ ATOM 649 O VAL A 86 -10.788 -16.987 -6.352 1.00 0.00 O
651
+ ATOM 650 CG1 VAL A 86 -8.570 -16.868 -9.135 1.00 0.00 C
652
+ ATOM 651 CG2 VAL A 86 -9.751 -14.879 -10.111 1.00 0.00 C
653
+ ATOM 652 N CYS A 87 -11.056 -18.715 -7.747 1.00 0.00 N
654
+ ATOM 653 CA CYS A 87 -10.962 -19.716 -6.691 1.00 0.00 C
655
+ ATOM 654 C CYS A 87 -9.541 -20.257 -6.576 1.00 0.00 C
656
+ ATOM 655 CB CYS A 87 -11.935 -20.865 -6.953 1.00 0.00 C
657
+ ATOM 656 O CYS A 87 -8.741 -20.113 -7.501 1.00 0.00 O
658
+ ATOM 657 SG CYS A 87 -13.673 -20.385 -6.852 1.00 0.00 S
659
+ ATOM 658 N TYR A 88 -9.280 -20.869 -5.357 1.00 0.00 N
660
+ ATOM 659 CA TYR A 88 -7.984 -21.500 -5.132 1.00 0.00 C
661
+ ATOM 660 C TYR A 88 -8.087 -22.599 -4.081 1.00 0.00 C
662
+ ATOM 661 CB TYR A 88 -6.947 -20.459 -4.699 1.00 0.00 C
663
+ ATOM 662 O TYR A 88 -9.059 -22.653 -3.324 1.00 0.00 O
664
+ ATOM 663 CG TYR A 88 -7.070 -20.044 -3.252 1.00 0.00 C
665
+ ATOM 664 CD1 TYR A 88 -7.956 -19.041 -2.868 1.00 0.00 C
666
+ ATOM 665 CD2 TYR A 88 -6.300 -20.656 -2.268 1.00 0.00 C
667
+ ATOM 666 CE1 TYR A 88 -8.071 -18.654 -1.537 1.00 0.00 C
668
+ ATOM 667 CE2 TYR A 88 -6.407 -20.277 -0.934 1.00 0.00 C
669
+ ATOM 668 OH TYR A 88 -7.403 -18.899 0.741 1.00 0.00 O
670
+ ATOM 669 CZ TYR A 88 -7.294 -19.278 -0.578 1.00 0.00 C
671
+ ATOM 670 N PHE A 89 -7.125 -23.489 -4.014 1.00 0.00 N
672
+ ATOM 671 CA PHE A 89 -6.797 -24.344 -2.880 1.00 0.00 C
673
+ ATOM 672 C PHE A 89 -5.288 -24.509 -2.745 1.00 0.00 C
674
+ ATOM 673 CB PHE A 89 -7.464 -25.715 -3.028 1.00 0.00 C
675
+ ATOM 674 O PHE A 89 -4.537 -24.171 -3.662 1.00 0.00 O
676
+ ATOM 675 CG PHE A 89 -6.874 -26.561 -4.126 1.00 0.00 C
677
+ ATOM 676 CD1 PHE A 89 -7.318 -26.431 -5.436 1.00 0.00 C
678
+ ATOM 677 CD2 PHE A 89 -5.876 -27.486 -3.846 1.00 0.00 C
679
+ ATOM 678 CE1 PHE A 89 -6.775 -27.212 -6.453 1.00 0.00 C
680
+ ATOM 679 CE2 PHE A 89 -5.329 -28.270 -4.858 1.00 0.00 C
681
+ ATOM 680 CZ PHE A 89 -5.780 -28.133 -6.160 1.00 0.00 C
682
+ ATOM 681 N MET A 90 -4.916 -24.926 -1.601 1.00 0.00 N
683
+ ATOM 682 CA MET A 90 -3.509 -25.210 -1.334 1.00 0.00 C
684
+ ATOM 683 C MET A 90 -3.314 -26.667 -0.932 1.00 0.00 C
685
+ ATOM 684 CB MET A 90 -2.973 -24.289 -0.237 1.00 0.00 C
686
+ ATOM 685 O MET A 90 -4.130 -27.228 -0.197 1.00 0.00 O
687
+ ATOM 686 CG MET A 90 -2.826 -22.839 -0.670 1.00 0.00 C
688
+ ATOM 687 SD MET A 90 -2.083 -21.786 0.636 1.00 0.00 S
689
+ ATOM 688 CE MET A 90 -0.445 -22.554 0.773 1.00 0.00 C
690
+ ATOM 689 N VAL A 91 -2.233 -27.205 -1.419 1.00 0.00 N
691
+ ATOM 690 CA VAL A 91 -1.766 -28.524 -1.008 1.00 0.00 C
692
+ ATOM 691 C VAL A 91 -0.533 -28.381 -0.117 1.00 0.00 C
693
+ ATOM 692 CB VAL A 91 -1.442 -29.418 -2.226 1.00 0.00 C
694
+ ATOM 693 O VAL A 91 0.487 -27.833 -0.543 1.00 0.00 O
695
+ ATOM 694 CG1 VAL A 91 -1.172 -30.855 -1.784 1.00 0.00 C
696
+ ATOM 695 CG2 VAL A 91 -2.586 -29.372 -3.238 1.00 0.00 C
697
+ ATOM 696 N PHE A 92 -0.540 -28.863 1.096 1.00 0.00 N
698
+ ATOM 697 CA PHE A 92 0.602 -28.847 2.003 1.00 0.00 C
699
+ ATOM 698 C PHE A 92 1.431 -30.117 1.853 1.00 0.00 C
700
+ ATOM 699 CB PHE A 92 0.134 -28.692 3.453 1.00 0.00 C
701
+ ATOM 700 O PHE A 92 0.885 -31.222 1.837 1.00 0.00 O
702
+ ATOM 701 CG PHE A 92 -0.534 -27.374 3.739 1.00 0.00 C
703
+ ATOM 702 CD1 PHE A 92 0.189 -26.311 4.265 1.00 0.00 C
704
+ ATOM 703 CD2 PHE A 92 -1.887 -27.199 3.480 1.00 0.00 C
705
+ ATOM 704 CE1 PHE A 92 -0.428 -25.091 4.531 1.00 0.00 C
706
+ ATOM 705 CE2 PHE A 92 -2.511 -25.982 3.742 1.00 0.00 C
707
+ ATOM 706 CZ PHE A 92 -1.779 -24.931 4.269 1.00 0.00 C
708
+ ATOM 707 N LEU A 93 2.694 -29.905 1.779 1.00 0.00 N
709
+ ATOM 708 CA LEU A 93 3.651 -30.987 1.574 1.00 0.00 C
710
+ ATOM 709 C LEU A 93 4.853 -30.831 2.500 1.00 0.00 C
711
+ ATOM 710 CB LEU A 93 4.117 -31.021 0.116 1.00 0.00 C
712
+ ATOM 711 O LEU A 93 5.109 -29.741 3.015 1.00 0.00 O
713
+ ATOM 712 CG LEU A 93 3.031 -31.242 -0.938 1.00 0.00 C
714
+ ATOM 713 CD1 LEU A 93 3.537 -30.830 -2.317 1.00 0.00 C
715
+ ATOM 714 CD2 LEU A 93 2.577 -32.697 -0.943 1.00 0.00 C
716
+ ATOM 715 N GLN A 94 5.592 -31.896 2.653 1.00 0.00 N
717
+ ATOM 716 CA GLN A 94 6.637 -31.923 3.673 1.00 0.00 C
718
+ ATOM 717 C GLN A 94 7.991 -31.544 3.083 1.00 0.00 C
719
+ ATOM 718 CB GLN A 94 6.715 -33.304 4.325 1.00 0.00 C
720
+ ATOM 719 O GLN A 94 8.938 -31.260 3.820 1.00 0.00 O
721
+ ATOM 720 CG GLN A 94 5.517 -33.639 5.202 1.00 0.00 C
722
+ ATOM 721 CD GLN A 94 5.572 -35.050 5.758 1.00 0.00 C
723
+ ATOM 722 NE2 GLN A 94 5.264 -35.195 7.042 1.00 0.00 N
724
+ ATOM 723 OE1 GLN A 94 5.888 -36.003 5.037 1.00 0.00 O
725
+ ATOM 724 N THR A 95 8.157 -31.587 1.790 1.00 0.00 N
726
+ ATOM 725 CA THR A 95 9.423 -31.198 1.179 1.00 0.00 C
727
+ ATOM 726 C THR A 95 9.188 -30.265 -0.005 1.00 0.00 C
728
+ ATOM 727 CB THR A 95 10.219 -32.432 0.713 1.00 0.00 C
729
+ ATOM 728 O THR A 95 8.211 -30.421 -0.741 1.00 0.00 O
730
+ ATOM 729 CG2 THR A 95 10.301 -33.483 1.814 1.00 0.00 C
731
+ ATOM 730 OG1 THR A 95 9.576 -33.005 -0.432 1.00 0.00 O
732
+ ATOM 731 N HIS A 96 10.118 -29.350 -0.195 1.00 0.00 N
733
+ ATOM 732 CA HIS A 96 10.054 -28.414 -1.313 1.00 0.00 C
734
+ ATOM 733 C HIS A 96 10.224 -29.135 -2.645 1.00 0.00 C
735
+ ATOM 734 CB HIS A 96 11.119 -27.327 -1.163 1.00 0.00 C
736
+ ATOM 735 O HIS A 96 9.578 -28.781 -3.635 1.00 0.00 O
737
+ ATOM 736 CG HIS A 96 10.682 -26.169 -0.325 1.00 0.00 C
738
+ ATOM 737 CD2 HIS A 96 10.925 -25.869 0.973 1.00 0.00 C
739
+ ATOM 738 ND1 HIS A 96 9.889 -25.154 -0.814 1.00 0.00 N
740
+ ATOM 739 CE1 HIS A 96 9.665 -24.275 0.150 1.00 0.00 C
741
+ ATOM 740 NE2 HIS A 96 10.282 -24.686 1.243 1.00 0.00 N
742
+ ATOM 741 N ILE A 97 11.051 -30.116 -2.593 1.00 0.00 N
743
+ ATOM 742 CA ILE A 97 11.332 -30.823 -3.837 1.00 0.00 C
744
+ ATOM 743 C ILE A 97 10.065 -31.519 -4.333 1.00 0.00 C
745
+ ATOM 744 CB ILE A 97 12.472 -31.850 -3.659 1.00 0.00 C
746
+ ATOM 745 O ILE A 97 9.741 -31.458 -5.521 1.00 0.00 O
747
+ ATOM 746 CG1 ILE A 97 12.969 -32.340 -5.025 1.00 0.00 C
748
+ ATOM 747 CG2 ILE A 97 12.010 -33.025 -2.791 1.00 0.00 C
749
+ ATOM 748 CD1 ILE A 97 14.372 -32.931 -4.997 1.00 0.00 C
750
+ ATOM 749 N PHE A 98 9.322 -32.112 -3.482 1.00 0.00 N
751
+ ATOM 750 CA PHE A 98 8.092 -32.772 -3.903 1.00 0.00 C
752
+ ATOM 751 C PHE A 98 7.036 -31.747 -4.300 1.00 0.00 C
753
+ ATOM 752 CB PHE A 98 7.554 -33.672 -2.787 1.00 0.00 C
754
+ ATOM 753 O PHE A 98 6.242 -31.986 -5.213 1.00 0.00 O
755
+ ATOM 754 CG PHE A 98 6.389 -34.529 -3.205 1.00 0.00 C
756
+ ATOM 755 CD1 PHE A 98 5.237 -34.584 -2.432 1.00 0.00 C
757
+ ATOM 756 CD2 PHE A 98 6.448 -35.278 -4.372 1.00 0.00 C
758
+ ATOM 757 CE1 PHE A 98 4.157 -35.376 -2.816 1.00 0.00 C
759
+ ATOM 758 CE2 PHE A 98 5.373 -36.072 -4.763 1.00 0.00 C
760
+ ATOM 759 CZ PHE A 98 4.229 -36.120 -3.983 1.00 0.00 C
761
+ ATOM 760 N ALA A 99 7.064 -30.645 -3.658 1.00 0.00 N
762
+ ATOM 761 CA ALA A 99 6.146 -29.576 -4.046 1.00 0.00 C
763
+ ATOM 762 C ALA A 99 6.394 -29.135 -5.486 1.00 0.00 C
764
+ ATOM 763 CB ALA A 99 6.285 -28.387 -3.097 1.00 0.00 C
765
+ ATOM 764 O ALA A 99 5.448 -28.936 -6.251 1.00 0.00 O
766
+ ATOM 765 N GLU A 100 7.635 -29.021 -5.852 1.00 0.00 N
767
+ ATOM 766 CA GLU A 100 7.979 -28.665 -7.224 1.00 0.00 C
768
+ ATOM 767 C GLU A 100 7.555 -29.758 -8.201 1.00 0.00 C
769
+ ATOM 768 CB GLU A 100 9.481 -28.400 -7.352 1.00 0.00 C
770
+ ATOM 769 O GLU A 100 7.043 -29.466 -9.284 1.00 0.00 O
771
+ ATOM 770 CG GLU A 100 9.935 -27.102 -6.700 1.00 0.00 C
772
+ ATOM 771 CD GLU A 100 9.399 -25.862 -7.398 1.00 0.00 C
773
+ ATOM 772 OE1 GLU A 100 9.538 -24.746 -6.845 1.00 0.00 O
774
+ ATOM 773 OE2 GLU A 100 8.836 -26.006 -8.505 1.00 0.00 O
775
+ ATOM 774 N VAL A 101 7.747 -30.942 -7.806 1.00 0.00 N
776
+ ATOM 775 CA VAL A 101 7.340 -32.066 -8.641 1.00 0.00 C
777
+ ATOM 776 C VAL A 101 5.826 -32.048 -8.832 1.00 0.00 C
778
+ ATOM 777 CB VAL A 101 7.784 -33.416 -8.032 1.00 0.00 C
779
+ ATOM 778 O VAL A 101 5.332 -32.225 -9.948 1.00 0.00 O
780
+ ATOM 779 CG1 VAL A 101 7.127 -34.582 -8.766 1.00 0.00 C
781
+ ATOM 780 CG2 VAL A 101 9.306 -33.544 -8.072 1.00 0.00 C
782
+ ATOM 781 N LEU A 102 5.070 -31.855 -7.727 1.00 0.00 N
783
+ ATOM 782 CA LEU A 102 3.615 -31.802 -7.823 1.00 0.00 C
784
+ ATOM 783 C LEU A 102 3.169 -30.625 -8.684 1.00 0.00 C
785
+ ATOM 784 CB LEU A 102 2.990 -31.697 -6.430 1.00 0.00 C
786
+ ATOM 785 O LEU A 102 2.259 -30.760 -9.504 1.00 0.00 O
787
+ ATOM 786 CG LEU A 102 1.472 -31.515 -6.381 1.00 0.00 C
788
+ ATOM 787 CD1 LEU A 102 0.775 -32.679 -7.076 1.00 0.00 C
789
+ ATOM 788 CD2 LEU A 102 0.995 -31.387 -4.938 1.00 0.00 C
790
+ ATOM 789 N LYS A 103 3.760 -29.502 -8.487 1.00 0.00 N
791
+ ATOM 790 CA LYS A 103 3.467 -28.345 -9.328 1.00 0.00 C
792
+ ATOM 791 C LYS A 103 3.604 -28.691 -10.807 1.00 0.00 C
793
+ ATOM 792 CB LYS A 103 4.391 -27.178 -8.974 1.00 0.00 C
794
+ ATOM 793 O LYS A 103 2.693 -28.437 -11.597 1.00 0.00 O
795
+ ATOM 794 CG LYS A 103 4.221 -25.961 -9.871 1.00 0.00 C
796
+ ATOM 795 CD LYS A 103 5.382 -24.987 -9.717 1.00 0.00 C
797
+ ATOM 796 CE LYS A 103 6.642 -25.507 -10.396 1.00 0.00 C
798
+ ATOM 797 NZ LYS A 103 7.740 -24.493 -10.380 1.00 0.00 N
799
+ ATOM 798 N ASP A 104 4.672 -29.274 -11.172 1.00 0.00 N
800
+ ATOM 799 CA ASP A 104 4.921 -29.602 -12.573 1.00 0.00 C
801
+ ATOM 800 C ASP A 104 3.936 -30.657 -13.073 1.00 0.00 C
802
+ ATOM 801 CB ASP A 104 6.357 -30.092 -12.764 1.00 0.00 C
803
+ ATOM 802 O ASP A 104 3.445 -30.573 -14.200 1.00 0.00 O
804
+ ATOM 803 CG ASP A 104 7.385 -28.982 -12.627 1.00 0.00 C
805
+ ATOM 804 OD1 ASP A 104 7.011 -27.791 -12.705 1.00 0.00 O
806
+ ATOM 805 OD2 ASP A 104 8.579 -29.301 -12.442 1.00 0.00 O
807
+ ATOM 806 N ALA A 105 3.634 -31.595 -12.240 1.00 0.00 N
808
+ ATOM 807 CA ALA A 105 2.667 -32.627 -12.603 1.00 0.00 C
809
+ ATOM 808 C ALA A 105 1.288 -32.023 -12.853 1.00 0.00 C
810
+ ATOM 809 CB ALA A 105 2.589 -33.691 -11.512 1.00 0.00 C
811
+ ATOM 810 O ALA A 105 0.618 -32.371 -13.827 1.00 0.00 O
812
+ ATOM 811 N ILE A 106 0.873 -31.120 -11.942 1.00 0.00 N
813
+ ATOM 812 CA ILE A 106 -0.420 -30.467 -12.111 1.00 0.00 C
814
+ ATOM 813 C ILE A 106 -0.411 -29.625 -13.384 1.00 0.00 C
815
+ ATOM 814 CB ILE A 106 -0.772 -29.587 -10.890 1.00 0.00 C
816
+ ATOM 815 O ILE A 106 -1.355 -29.675 -14.176 1.00 0.00 O
817
+ ATOM 816 CG1 ILE A 106 -1.103 -30.465 -9.677 1.00 0.00 C
818
+ ATOM 817 CG2 ILE A 106 -1.935 -28.646 -11.219 1.00 0.00 C
819
+ ATOM 818 CD1 ILE A 106 -1.294 -29.686 -8.383 1.00 0.00 C
820
+ ATOM 819 N LYS A 107 0.627 -28.919 -13.643 1.00 0.00 N
821
+ ATOM 820 CA LYS A 107 0.750 -28.125 -14.862 1.00 0.00 C
822
+ ATOM 821 C LYS A 107 0.651 -29.005 -16.105 1.00 0.00 C
823
+ ATOM 822 CB LYS A 107 2.071 -27.354 -14.870 1.00 0.00 C
824
+ ATOM 823 O LYS A 107 -0.118 -28.710 -17.023 1.00 0.00 O
825
+ ATOM 824 CG LYS A 107 2.077 -26.127 -13.970 1.00 0.00 C
826
+ ATOM 825 CD LYS A 107 3.419 -25.407 -14.016 1.00 0.00 C
827
+ ATOM 826 CE LYS A 107 3.570 -24.584 -15.288 1.00 0.00 C
828
+ ATOM 827 NZ LYS A 107 4.795 -23.731 -15.253 1.00 0.00 N
829
+ ATOM 828 N ASP A 108 1.367 -30.065 -16.129 1.00 0.00 N
830
+ ATOM 829 CA ASP A 108 1.338 -30.980 -17.267 1.00 0.00 C
831
+ ATOM 830 C ASP A 108 -0.060 -31.560 -17.470 1.00 0.00 C
832
+ ATOM 831 CB ASP A 108 2.353 -32.109 -17.073 1.00 0.00 C
833
+ ATOM 832 O ASP A 108 -0.515 -31.709 -18.606 1.00 0.00 O
834
+ ATOM 833 CG ASP A 108 3.784 -31.668 -17.322 1.00 0.00 C
835
+ ATOM 834 OD1 ASP A 108 4.001 -30.518 -17.760 1.00 0.00 O
836
+ ATOM 835 OD2 ASP A 108 4.705 -32.480 -17.082 1.00 0.00 O
837
+ ATOM 836 N LEU A 109 -0.674 -31.883 -16.377 1.00 0.00 N
838
+ ATOM 837 CA LEU A 109 -2.002 -32.482 -16.440 1.00 0.00 C
839
+ ATOM 838 C LEU A 109 -3.015 -31.499 -17.018 1.00 0.00 C
840
+ ATOM 839 CB LEU A 109 -2.452 -32.937 -15.049 1.00 0.00 C
841
+ ATOM 840 O LEU A 109 -3.799 -31.857 -17.900 1.00 0.00 O
842
+ ATOM 841 CG LEU A 109 -3.801 -33.651 -14.972 1.00 0.00 C
843
+ ATOM 842 CD1 LEU A 109 -3.708 -35.031 -15.616 1.00 0.00 C
844
+ ATOM 843 CD2 LEU A 109 -4.267 -33.763 -13.525 1.00 0.00 C
845
+ ATOM 844 N VAL A 110 -2.997 -30.269 -16.546 1.00 0.00 N
846
+ ATOM 845 CA VAL A 110 -4.076 -29.340 -16.868 1.00 0.00 C
847
+ ATOM 846 C VAL A 110 -3.814 -28.695 -18.227 1.00 0.00 C
848
+ ATOM 847 CB VAL A 110 -4.231 -28.251 -15.783 1.00 0.00 C
849
+ ATOM 848 O VAL A 110 -4.752 -28.312 -18.932 1.00 0.00 O
850
+ ATOM 849 CG1 VAL A 110 -4.577 -28.879 -14.434 1.00 0.00 C
851
+ ATOM 850 CG2 VAL A 110 -2.953 -27.420 -15.677 1.00 0.00 C
852
+ ATOM 851 N MET A 111 -2.587 -28.600 -18.667 1.00 0.00 N
853
+ ATOM 852 CA MET A 111 -2.235 -27.938 -19.919 1.00 0.00 C
854
+ ATOM 853 C MET A 111 -2.776 -28.715 -21.116 1.00 0.00 C
855
+ ATOM 854 CB MET A 111 -0.718 -27.783 -20.038 1.00 0.00 C
856
+ ATOM 855 O MET A 111 -2.958 -28.150 -22.196 1.00 0.00 O
857
+ ATOM 856 CG MET A 111 -0.162 -26.594 -19.272 1.00 0.00 C
858
+ ATOM 857 SD MET A 111 1.561 -26.188 -19.758 1.00 0.00 S
859
+ ATOM 858 CE MET A 111 2.383 -27.756 -19.358 1.00 0.00 C
860
+ ATOM 859 N THR A 112 -3.024 -29.981 -20.998 1.00 0.00 N
861
+ ATOM 860 CA THR A 112 -3.520 -30.831 -22.075 1.00 0.00 C
862
+ ATOM 861 C THR A 112 -5.040 -30.746 -22.176 1.00 0.00 C
863
+ ATOM 862 CB THR A 112 -3.098 -32.298 -21.868 1.00 0.00 C
864
+ ATOM 863 O THR A 112 -5.640 -31.320 -23.087 1.00 0.00 O
865
+ ATOM 864 CG2 THR A 112 -1.581 -32.422 -21.751 1.00 0.00 C
866
+ ATOM 865 OG1 THR A 112 -3.701 -32.797 -20.668 1.00 0.00 O
867
+ ATOM 866 N LYS A 113 -5.676 -30.056 -21.217 1.00 0.00 N
868
+ ATOM 867 CA LYS A 113 -7.132 -29.952 -21.170 1.00 0.00 C
869
+ ATOM 868 C LYS A 113 -7.612 -28.659 -21.822 1.00 0.00 C
870
+ ATOM 869 CB LYS A 113 -7.629 -30.027 -19.726 1.00 0.00 C
871
+ ATOM 870 O LYS A 113 -6.854 -27.693 -21.929 1.00 0.00 O
872
+ ATOM 871 CG LYS A 113 -7.162 -31.264 -18.973 1.00 0.00 C
873
+ ATOM 872 CD LYS A 113 -7.698 -32.540 -19.609 1.00 0.00 C
874
+ ATOM 873 CE LYS A 113 -7.248 -33.778 -18.843 1.00 0.00 C
875
+ ATOM 874 NZ LYS A 113 -7.688 -35.035 -19.518 1.00 0.00 N
876
+ ATOM 875 N PRO A 114 -8.878 -28.699 -22.342 1.00 0.00 N
877
+ ATOM 876 CA PRO A 114 -9.406 -27.448 -22.892 1.00 0.00 C
878
+ ATOM 877 C PRO A 114 -9.706 -26.410 -21.813 1.00 0.00 C
879
+ ATOM 878 CB PRO A 114 -10.692 -27.888 -23.598 1.00 0.00 C
880
+ ATOM 879 O PRO A 114 -9.787 -26.749 -20.629 1.00 0.00 O
881
+ ATOM 880 CG PRO A 114 -11.125 -29.118 -22.869 1.00 0.00 C
882
+ ATOM 881 CD PRO A 114 -9.902 -29.850 -22.395 1.00 0.00 C
883
+ ATOM 882 N ALA A 115 -9.952 -25.137 -22.254 1.00 0.00 N
884
+ ATOM 883 CA ALA A 115 -10.446 -24.117 -21.333 1.00 0.00 C
885
+ ATOM 884 C ALA A 115 -11.817 -24.495 -20.780 1.00 0.00 C
886
+ ATOM 885 CB ALA A 115 -10.512 -22.759 -22.029 1.00 0.00 C
887
+ ATOM 886 O ALA A 115 -12.634 -25.092 -21.484 1.00 0.00 O
888
+ ATOM 887 N PRO A 116 -11.925 -24.034 -19.456 1.00 0.00 N
889
+ ATOM 888 CA PRO A 116 -11.142 -23.162 -18.577 1.00 0.00 C
890
+ ATOM 889 C PRO A 116 -10.114 -23.929 -17.748 1.00 0.00 C
891
+ ATOM 890 CB PRO A 116 -12.205 -22.525 -17.676 1.00 0.00 C
892
+ ATOM 891 O PRO A 116 -9.370 -23.327 -16.969 1.00 0.00 O
893
+ ATOM 892 CG PRO A 116 -13.273 -23.563 -17.554 1.00 0.00 C
894
+ ATOM 893 CD PRO A 116 -13.386 -24.288 -18.864 1.00 0.00 C
895
+ ATOM 894 N THR A 117 -10.023 -25.274 -17.876 1.00 0.00 N
896
+ ATOM 895 CA THR A 117 -9.138 -26.089 -17.049 1.00 0.00 C
897
+ ATOM 896 C THR A 117 -7.677 -25.734 -17.309 1.00 0.00 C
898
+ ATOM 897 CB THR A 117 -9.358 -27.591 -17.308 1.00 0.00 C
899
+ ATOM 898 O THR A 117 -6.880 -25.637 -16.374 1.00 0.00 O
900
+ ATOM 899 CG2 THR A 117 -8.513 -28.440 -16.366 1.00 0.00 C
901
+ ATOM 900 OG1 THR A 117 -10.741 -27.906 -17.108 1.00 0.00 O
902
+ ATOM 901 N CYS A 118 -7.348 -25.450 -18.563 1.00 0.00 N
903
+ ATOM 902 CA CYS A 118 -5.967 -25.155 -18.930 1.00 0.00 C
904
+ ATOM 903 C CYS A 118 -5.541 -23.791 -18.401 1.00 0.00 C
905
+ ATOM 904 CB CYS A 118 -5.795 -25.199 -20.449 1.00 0.00 C
906
+ ATOM 905 O CYS A 118 -4.360 -23.442 -18.449 1.00 0.00 O
907
+ ATOM 906 SG CYS A 118 -6.778 -23.966 -21.329 1.00 0.00 S
908
+ ATOM 907 N ASN A 119 -6.468 -22.952 -17.896 1.00 0.00 N
909
+ ATOM 908 CA ASN A 119 -6.171 -21.633 -17.349 1.00 0.00 C
910
+ ATOM 909 C ASN A 119 -5.786 -21.711 -15.874 1.00 0.00 C
911
+ ATOM 910 CB ASN A 119 -7.364 -20.693 -17.536 1.00 0.00 C
912
+ ATOM 911 O ASN A 119 -5.506 -20.689 -15.246 1.00 0.00 O
913
+ ATOM 912 CG ASN A 119 -7.631 -20.371 -18.993 1.00 0.00 C
914
+ ATOM 913 ND2 ASN A 119 -8.858 -19.966 -19.296 1.00 0.00 N
915
+ ATOM 914 OD1 ASN A 119 -6.740 -20.487 -19.840 1.00 0.00 O
916
+ ATOM 915 N ILE A 120 -5.822 -22.885 -15.357 1.00 0.00 N
917
+ ATOM 916 CA ILE A 120 -5.396 -23.079 -13.976 1.00 0.00 C
918
+ ATOM 917 C ILE A 120 -3.911 -22.746 -13.842 1.00 0.00 C
919
+ ATOM 918 CB ILE A 120 -5.665 -24.525 -13.500 1.00 0.00 C
920
+ ATOM 919 O ILE A 120 -3.104 -23.129 -14.690 1.00 0.00 O
921
+ ATOM 920 CG1 ILE A 120 -7.171 -24.760 -13.334 1.00 0.00 C
922
+ ATOM 921 CG2 ILE A 120 -4.918 -24.811 -12.194 1.00 0.00 C
923
+ ATOM 922 CD1 ILE A 120 -7.548 -26.219 -13.113 1.00 0.00 C
924
+ ATOM 923 N ARG A 121 -3.581 -22.029 -12.772 1.00 0.00 N
925
+ ATOM 924 CA ARG A 121 -2.214 -21.649 -12.427 1.00 0.00 C
926
+ ATOM 925 C ARG A 121 -1.762 -22.337 -11.144 1.00 0.00 C
927
+ ATOM 926 CB ARG A 121 -2.100 -20.130 -12.276 1.00 0.00 C
928
+ ATOM 927 O ARG A 121 -2.580 -22.633 -10.271 1.00 0.00 O
929
+ ATOM 928 CG ARG A 121 -2.477 -19.356 -13.530 1.00 0.00 C
930
+ ATOM 929 CD ARG A 121 -2.178 -17.871 -13.386 1.00 0.00 C
931
+ ATOM 930 NE ARG A 121 -2.558 -17.126 -14.583 1.00 0.00 N
932
+ ATOM 931 NH1 ARG A 121 -2.034 -15.052 -13.711 1.00 0.00 N
933
+ ATOM 932 NH2 ARG A 121 -2.854 -15.229 -15.845 1.00 0.00 N
934
+ ATOM 933 CZ ARG A 121 -2.481 -15.804 -14.710 1.00 0.00 C
935
+ ATOM 934 N VAL A 122 -0.501 -22.612 -11.089 1.00 0.00 N
936
+ ATOM 935 CA VAL A 122 0.071 -23.348 -9.967 1.00 0.00 C
937
+ ATOM 936 C VAL A 122 1.410 -22.731 -9.573 1.00 0.00 C
938
+ ATOM 937 CB VAL A 122 0.252 -24.846 -10.304 1.00 0.00 C
939
+ ATOM 938 O VAL A 122 2.239 -22.427 -10.435 1.00 0.00 O
940
+ ATOM 939 CG1 VAL A 122 0.587 -25.646 -9.045 1.00 0.00 C
941
+ ATOM 940 CG2 VAL A 122 -1.005 -25.398 -10.972 1.00 0.00 C
942
+ ATOM 941 N THR A 123 1.633 -22.495 -8.322 1.00 0.00 N
943
+ ATOM 942 CA THR A 123 2.917 -22.017 -7.820 1.00 0.00 C
944
+ ATOM 943 C THR A 123 3.249 -22.666 -6.479 1.00 0.00 C
945
+ ATOM 944 CB THR A 123 2.920 -20.485 -7.667 1.00 0.00 C
946
+ ATOM 945 O THR A 123 2.350 -23.078 -5.744 1.00 0.00 O
947
+ ATOM 946 CG2 THR A 123 2.000 -20.044 -6.533 1.00 0.00 C
948
+ ATOM 947 OG1 THR A 123 4.253 -20.041 -7.385 1.00 0.00 O
949
+ ATOM 948 N VAL A 124 4.477 -22.785 -6.156 1.00 0.00 N
950
+ ATOM 949 CA VAL A 124 4.936 -23.337 -4.885 1.00 0.00 C
951
+ ATOM 950 C VAL A 124 5.113 -22.214 -3.868 1.00 0.00 C
952
+ ATOM 951 CB VAL A 124 6.259 -24.119 -5.051 1.00 0.00 C
953
+ ATOM 952 O VAL A 124 5.610 -21.135 -4.203 1.00 0.00 O
954
+ ATOM 953 CG1 VAL A 124 6.803 -24.554 -3.692 1.00 0.00 C
955
+ ATOM 954 CG2 VAL A 124 6.051 -25.329 -5.960 1.00 0.00 C
956
+ ATOM 955 N CYS A 125 4.704 -22.514 -2.640 1.00 0.00 N
957
+ ATOM 956 CA CYS A 125 4.916 -21.651 -1.484 1.00 0.00 C
958
+ ATOM 957 C CYS A 125 5.795 -22.338 -0.445 1.00 0.00 C
959
+ ATOM 958 CB CYS A 125 3.579 -21.260 -0.854 1.00 0.00 C
960
+ ATOM 959 O CYS A 125 5.705 -23.552 -0.255 1.00 0.00 O
961
+ ATOM 960 SG CYS A 125 2.437 -20.466 -2.006 1.00 0.00 S
962
+ ATOM 961 N SER A 126 6.649 -21.488 0.135 1.00 0.00 N
963
+ ATOM 962 CA SER A 126 7.497 -21.984 1.214 1.00 0.00 C
964
+ ATOM 963 C SER A 126 7.085 -21.393 2.557 1.00 0.00 C
965
+ ATOM 964 CB SER A 126 8.966 -21.659 0.934 1.00 0.00 C
966
+ ATOM 965 O SER A 126 6.756 -20.208 2.646 1.00 0.00 O
967
+ ATOM 966 OG SER A 126 9.389 -22.250 -0.284 1.00 0.00 O
968
+ ATOM 967 N PHE A 127 7.178 -22.291 3.522 1.00 0.00 N
969
+ ATOM 968 CA PHE A 127 6.974 -21.868 4.903 1.00 0.00 C
970
+ ATOM 969 C PHE A 127 8.260 -22.012 5.708 1.00 0.00 C
971
+ ATOM 970 CB PHE A 127 5.852 -22.682 5.556 1.00 0.00 C
972
+ ATOM 971 O PHE A 127 8.728 -23.127 5.947 1.00 0.00 O
973
+ ATOM 972 CG PHE A 127 4.599 -22.763 4.727 1.00 0.00 C
974
+ ATOM 973 CD1 PHE A 127 3.761 -21.661 4.600 1.00 0.00 C
975
+ ATOM 974 CD2 PHE A 127 4.257 -23.940 4.075 1.00 0.00 C
976
+ ATOM 975 CE1 PHE A 127 2.601 -21.732 3.833 1.00 0.00 C
977
+ ATOM 976 CE2 PHE A 127 3.099 -24.019 3.306 1.00 0.00 C
978
+ ATOM 977 CZ PHE A 127 2.272 -22.914 3.188 1.00 0.00 C
979
+ ATOM 978 N ASP A 128 8.782 -20.898 6.132 1.00 0.00 N
980
+ ATOM 979 CA ASP A 128 10.041 -20.901 6.871 1.00 0.00 C
981
+ ATOM 980 C ASP A 128 9.916 -21.702 8.164 1.00 0.00 C
982
+ ATOM 981 CB ASP A 128 10.486 -19.470 7.179 1.00 0.00 C
983
+ ATOM 982 O ASP A 128 10.777 -22.528 8.475 1.00 0.00 O
984
+ ATOM 983 CG ASP A 128 10.878 -18.690 5.937 1.00 0.00 C
985
+ ATOM 984 OD1 ASP A 128 11.193 -19.313 4.900 1.00 0.00 O
986
+ ATOM 985 OD2 ASP A 128 10.874 -17.441 5.996 1.00 0.00 O
987
+ ATOM 986 N ASP A 129 8.839 -21.355 8.860 1.00 0.00 N
988
+ ATOM 987 CA ASP A 129 8.466 -22.184 10.002 1.00 0.00 C
989
+ ATOM 988 C ASP A 129 7.391 -23.197 9.615 1.00 0.00 C
990
+ ATOM 989 CB ASP A 129 7.977 -21.314 11.160 1.00 0.00 C
991
+ ATOM 990 O ASP A 129 6.266 -22.820 9.281 1.00 0.00 O
992
+ ATOM 991 CG ASP A 129 9.041 -20.361 11.677 1.00 0.00 C
993
+ ATOM 992 OD1 ASP A 129 10.222 -20.759 11.773 1.00 0.00 O
994
+ ATOM 993 OD2 ASP A 129 8.695 -19.202 11.994 1.00 0.00 O
995
+ ATOM 994 N GLY A 130 7.773 -24.461 9.485 1.00 0.00 N
996
+ ATOM 995 CA GLY A 130 6.797 -25.480 9.135 1.00 0.00 C
997
+ ATOM 996 C GLY A 130 5.468 -25.303 9.845 1.00 0.00 C
998
+ ATOM 997 O GLY A 130 5.424 -24.826 10.981 1.00 0.00 O
999
+ ATOM 998 N VAL A 131 4.445 -25.601 9.131 1.00 0.00 N
1000
+ ATOM 999 CA VAL A 131 3.091 -25.544 9.671 1.00 0.00 C
1001
+ ATOM 1000 C VAL A 131 2.726 -26.889 10.295 1.00 0.00 C
1002
+ ATOM 1001 CB VAL A 131 2.061 -25.165 8.584 1.00 0.00 C
1003
+ ATOM 1002 O VAL A 131 2.918 -27.940 9.677 1.00 0.00 O
1004
+ ATOM 1003 CG1 VAL A 131 0.675 -24.968 9.197 1.00 0.00 C
1005
+ ATOM 1004 CG2 VAL A 131 2.505 -23.904 7.846 1.00 0.00 C
1006
+ ATOM 1005 N ASP A 132 2.319 -26.813 11.513 1.00 0.00 N
1007
+ ATOM 1006 CA ASP A 132 1.839 -28.025 12.170 1.00 0.00 C
1008
+ ATOM 1007 C ASP A 132 0.368 -28.277 11.848 1.00 0.00 C
1009
+ ATOM 1008 CB ASP A 132 2.037 -27.930 13.684 1.00 0.00 C
1010
+ ATOM 1009 O ASP A 132 -0.507 -27.526 12.285 1.00 0.00 O
1011
+ ATOM 1010 CG ASP A 132 2.120 -29.288 14.358 1.00 0.00 C
1012
+ ATOM 1011 OD1 ASP A 132 2.036 -30.321 13.660 1.00 0.00 O
1013
+ ATOM 1012 OD2 ASP A 132 2.270 -29.326 15.598 1.00 0.00 O
1014
+ ATOM 1013 N LEU A 133 0.171 -29.246 11.016 1.00 0.00 N
1015
+ ATOM 1014 CA LEU A 133 -1.189 -29.640 10.666 1.00 0.00 C
1016
+ ATOM 1015 C LEU A 133 -1.520 -31.015 11.237 1.00 0.00 C
1017
+ ATOM 1016 CB LEU A 133 -1.372 -29.648 9.147 1.00 0.00 C
1018
+ ATOM 1017 O LEU A 133 -0.654 -31.891 11.300 1.00 0.00 O
1019
+ ATOM 1018 CG LEU A 133 -1.127 -28.321 8.428 1.00 0.00 C
1020
+ ATOM 1019 CD1 LEU A 133 -1.161 -28.524 6.916 1.00 0.00 C
1021
+ ATOM 1020 CD2 LEU A 133 -2.157 -27.283 8.857 1.00 0.00 C
1022
+ ATOM 1021 N PRO A 134 -2.752 -31.122 11.697 1.00 0.00 N
1023
+ ATOM 1022 CA PRO A 134 -3.120 -32.433 12.236 1.00 0.00 C
1024
+ ATOM 1023 C PRO A 134 -3.174 -33.518 11.163 1.00 0.00 C
1025
+ ATOM 1024 CB PRO A 134 -4.506 -32.191 12.838 1.00 0.00 C
1026
+ ATOM 1025 O PRO A 134 -3.371 -33.216 9.984 1.00 0.00 O
1027
+ ATOM 1026 CG PRO A 134 -5.059 -31.034 12.072 1.00 0.00 C
1028
+ ATOM 1027 CD PRO A 134 -3.913 -30.192 11.586 1.00 0.00 C
1029
+ ATOM 1028 OXT PRO A 134 -2.993 -34.307 12.065 1.00 0.00 O
1030
+ TER 1029 PRO A 134
1031
+ END
6npp/6npp_protein_esmfold_aligned_tr_fix.pdb ADDED
@@ -0,0 +1,1031 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-21
2
+ ATOM 1 N SER A 1 -17.712 -43.269 -6.660 1.00 0.00 N
3
+ ATOM 2 CA SER A 1 -16.478 -42.525 -6.899 1.00 0.00 C
4
+ ATOM 3 C SER A 1 -16.564 -41.712 -8.186 1.00 0.00 C
5
+ ATOM 4 CB SER A 1 -15.283 -43.476 -6.964 1.00 0.00 C
6
+ ATOM 5 O SER A 1 -17.057 -42.202 -9.204 1.00 0.00 O
7
+ ATOM 6 OG SER A 1 -14.170 -42.843 -7.571 1.00 0.00 O
8
+ ATOM 7 N ASN A 2 -16.579 -40.430 -8.122 1.00 0.00 N
9
+ ATOM 8 CA ASN A 2 -16.656 -39.511 -9.253 1.00 0.00 C
10
+ ATOM 9 C ASN A 2 -15.569 -39.801 -10.284 1.00 0.00 C
11
+ ATOM 10 CB ASN A 2 -16.562 -38.061 -8.775 1.00 0.00 C
12
+ ATOM 11 O ASN A 2 -14.381 -39.797 -9.958 1.00 0.00 O
13
+ ATOM 12 CG ASN A 2 -16.848 -37.063 -9.879 1.00 0.00 C
14
+ ATOM 13 ND2 ASN A 2 -17.466 -35.943 -9.521 1.00 0.00 N
15
+ ATOM 14 OD1 ASN A 2 -16.516 -37.295 -11.045 1.00 0.00 O
16
+ ATOM 15 N PRO A 3 -15.870 -40.461 -11.477 1.00 0.00 N
17
+ ATOM 16 CA PRO A 3 -14.857 -40.820 -12.473 1.00 0.00 C
18
+ ATOM 17 C PRO A 3 -13.888 -39.677 -12.768 1.00 0.00 C
19
+ ATOM 18 CB PRO A 3 -15.687 -41.165 -13.712 1.00 0.00 C
20
+ ATOM 19 O PRO A 3 -12.723 -39.919 -13.095 1.00 0.00 O
21
+ ATOM 20 CG PRO A 3 -17.039 -40.589 -13.438 1.00 0.00 C
22
+ ATOM 21 CD PRO A 3 -17.194 -40.420 -11.954 1.00 0.00 C
23
+ ATOM 22 N LYS A 4 -14.393 -38.472 -12.677 1.00 0.00 N
24
+ ATOM 23 CA LYS A 4 -13.512 -37.340 -12.947 1.00 0.00 C
25
+ ATOM 24 C LYS A 4 -12.362 -37.288 -11.946 1.00 0.00 C
26
+ ATOM 25 CB LYS A 4 -14.298 -36.028 -12.910 1.00 0.00 C
27
+ ATOM 26 O LYS A 4 -11.219 -37.012 -12.319 1.00 0.00 O
28
+ ATOM 27 CG LYS A 4 -15.214 -35.822 -14.108 1.00 0.00 C
29
+ ATOM 28 CD LYS A 4 -15.880 -34.452 -14.072 1.00 0.00 C
30
+ ATOM 29 CE LYS A 4 -16.858 -34.276 -15.225 1.00 0.00 C
31
+ ATOM 30 NZ LYS A 4 -17.560 -32.959 -15.161 1.00 0.00 N
32
+ ATOM 31 N PHE A 5 -12.687 -37.592 -10.679 1.00 0.00 N
33
+ ATOM 32 CA PHE A 5 -11.656 -37.641 -9.649 1.00 0.00 C
34
+ ATOM 33 C PHE A 5 -10.639 -38.734 -9.952 1.00 0.00 C
35
+ ATOM 34 CB PHE A 5 -12.283 -37.873 -8.270 1.00 0.00 C
36
+ ATOM 35 O PHE A 5 -9.431 -38.516 -9.833 1.00 0.00 O
37
+ ATOM 36 CG PHE A 5 -13.270 -36.813 -7.865 1.00 0.00 C
38
+ ATOM 37 CD1 PHE A 5 -13.192 -35.531 -8.396 1.00 0.00 C
39
+ ATOM 38 CD2 PHE A 5 -14.277 -37.097 -6.952 1.00 0.00 C
40
+ ATOM 39 CE1 PHE A 5 -14.105 -34.547 -8.024 1.00 0.00 C
41
+ ATOM 40 CE2 PHE A 5 -15.193 -36.119 -6.574 1.00 0.00 C
42
+ ATOM 41 CZ PHE A 5 -15.104 -34.844 -7.111 1.00 0.00 C
43
+ ATOM 42 N GLU A 6 -11.193 -39.877 -10.403 1.00 0.00 N
44
+ ATOM 43 CA GLU A 6 -10.334 -41.036 -10.635 1.00 0.00 C
45
+ ATOM 44 C GLU A 6 -9.397 -40.801 -11.816 1.00 0.00 C
46
+ ATOM 45 CB GLU A 6 -11.178 -42.291 -10.874 1.00 0.00 C
47
+ ATOM 46 O GLU A 6 -8.236 -41.214 -11.785 1.00 0.00 O
48
+ ATOM 47 CG GLU A 6 -11.928 -42.772 -9.641 1.00 0.00 C
49
+ ATOM 48 CD GLU A 6 -11.010 -43.291 -8.544 1.00 0.00 C
50
+ ATOM 49 OE1 GLU A 6 -9.796 -43.463 -8.801 1.00 0.00 O
51
+ ATOM 50 OE2 GLU A 6 -11.509 -43.529 -7.423 1.00 0.00 O
52
+ ATOM 51 N ASN A 7 -9.948 -40.132 -12.813 1.00 0.00 N
53
+ ATOM 52 CA ASN A 7 -9.123 -39.827 -13.977 1.00 0.00 C
54
+ ATOM 53 C ASN A 7 -7.961 -38.906 -13.615 1.00 0.00 C
55
+ ATOM 54 CB ASN A 7 -9.971 -39.200 -15.086 1.00 0.00 C
56
+ ATOM 55 O ASN A 7 -6.832 -39.119 -14.061 1.00 0.00 O
57
+ ATOM 56 CG ASN A 7 -10.861 -40.211 -15.783 1.00 0.00 C
58
+ ATOM 57 ND2 ASN A 7 -11.845 -39.721 -16.527 1.00 0.00 N
59
+ ATOM 58 OD1 ASN A 7 -10.665 -41.422 -15.653 1.00 0.00 O
60
+ ATOM 59 N ILE A 8 -8.255 -37.919 -12.832 1.00 0.00 N
61
+ ATOM 60 CA ILE A 8 -7.226 -36.976 -12.407 1.00 0.00 C
62
+ ATOM 61 C ILE A 8 -6.206 -37.690 -11.524 1.00 0.00 C
63
+ ATOM 62 CB ILE A 8 -7.837 -35.773 -11.654 1.00 0.00 C
64
+ ATOM 63 O ILE A 8 -4.996 -37.523 -11.702 1.00 0.00 O
65
+ ATOM 64 CG1 ILE A 8 -8.653 -34.902 -12.615 1.00 0.00 C
66
+ ATOM 65 CG2 ILE A 8 -6.741 -34.954 -10.967 1.00 0.00 C
67
+ ATOM 66 CD1 ILE A 8 -9.493 -33.837 -11.923 1.00 0.00 C
68
+ ATOM 67 N ALA A 9 -6.715 -38.495 -10.596 1.00 0.00 N
69
+ ATOM 68 CA ALA A 9 -5.842 -39.224 -9.680 1.00 0.00 C
70
+ ATOM 69 C ALA A 9 -4.912 -40.164 -10.441 1.00 0.00 C
71
+ ATOM 70 CB ALA A 9 -6.671 -40.007 -8.664 1.00 0.00 C
72
+ ATOM 71 O ALA A 9 -3.717 -40.237 -10.147 1.00 0.00 O
73
+ ATOM 72 N GLU A 10 -5.462 -40.891 -11.404 1.00 0.00 N
74
+ ATOM 73 CA GLU A 10 -4.677 -41.825 -12.205 1.00 0.00 C
75
+ ATOM 74 C GLU A 10 -3.600 -41.096 -13.005 1.00 0.00 C
76
+ ATOM 75 CB GLU A 10 -5.584 -42.619 -13.149 1.00 0.00 C
77
+ ATOM 76 O GLU A 10 -2.461 -41.560 -13.088 1.00 0.00 O
78
+ ATOM 77 CG GLU A 10 -4.877 -43.761 -13.866 1.00 0.00 C
79
+ ATOM 78 CD GLU A 10 -5.799 -44.562 -14.771 1.00 0.00 C
80
+ ATOM 79 OE1 GLU A 10 -7.013 -44.263 -14.820 1.00 0.00 O
81
+ ATOM 80 OE2 GLU A 10 -5.302 -45.497 -15.437 1.00 0.00 O
82
+ ATOM 81 N GLY A 11 -3.959 -40.000 -13.627 1.00 0.00 N
83
+ ATOM 82 CA GLY A 11 -2.986 -39.201 -14.353 1.00 0.00 C
84
+ ATOM 83 C GLY A 11 -1.855 -38.697 -13.478 1.00 0.00 C
85
+ ATOM 84 O GLY A 11 -0.685 -38.775 -13.860 1.00 0.00 O
86
+ ATOM 85 N LEU A 12 -2.214 -38.165 -12.318 1.00 0.00 N
87
+ ATOM 86 CA LEU A 12 -1.208 -37.652 -11.394 1.00 0.00 C
88
+ ATOM 87 C LEU A 12 -0.289 -38.771 -10.917 1.00 0.00 C
89
+ ATOM 88 CB LEU A 12 -1.878 -36.978 -10.193 1.00 0.00 C
90
+ ATOM 89 O LEU A 12 0.930 -38.593 -10.850 1.00 0.00 O
91
+ ATOM 90 CG LEU A 12 -2.398 -35.557 -10.416 1.00 0.00 C
92
+ ATOM 91 CD1 LEU A 12 -3.235 -35.107 -9.224 1.00 0.00 C
93
+ ATOM 92 CD2 LEU A 12 -1.240 -34.596 -10.658 1.00 0.00 C
94
+ ATOM 93 N ARG A 13 -0.837 -39.971 -10.583 1.00 0.00 N
95
+ ATOM 94 CA ARG A 13 -0.030 -41.106 -10.152 1.00 0.00 C
96
+ ATOM 95 C ARG A 13 0.963 -41.517 -11.235 1.00 0.00 C
97
+ ATOM 96 CB ARG A 13 -0.924 -42.293 -9.785 1.00 0.00 C
98
+ ATOM 97 O ARG A 13 2.118 -41.830 -10.940 1.00 0.00 O
99
+ ATOM 98 CG ARG A 13 -1.629 -42.141 -8.446 1.00 0.00 C
100
+ ATOM 99 CD ARG A 13 -2.305 -43.436 -8.016 1.00 0.00 C
101
+ ATOM 100 NE ARG A 13 -3.508 -43.702 -8.799 1.00 0.00 N
102
+ ATOM 101 NH1 ARG A 13 -4.963 -43.519 -7.014 1.00 0.00 N
103
+ ATOM 102 NH2 ARG A 13 -5.766 -43.987 -9.109 1.00 0.00 N
104
+ ATOM 103 CZ ARG A 13 -4.742 -43.735 -8.305 1.00 0.00 C
105
+ ATOM 104 N ALA A 14 0.436 -41.507 -12.424 1.00 0.00 N
106
+ ATOM 105 CA ALA A 14 1.299 -41.890 -13.539 1.00 0.00 C
107
+ ATOM 106 C ALA A 14 2.472 -40.926 -13.680 1.00 0.00 C
108
+ ATOM 107 CB ALA A 14 0.498 -41.941 -14.838 1.00 0.00 C
109
+ ATOM 108 O ALA A 14 3.611 -41.351 -13.891 1.00 0.00 O
110
+ ATOM 109 N LEU A 15 2.162 -39.630 -13.545 1.00 0.00 N
111
+ ATOM 110 CA LEU A 15 3.193 -38.608 -13.686 1.00 0.00 C
112
+ ATOM 111 C LEU A 15 4.158 -38.643 -12.505 1.00 0.00 C
113
+ ATOM 112 CB LEU A 15 2.560 -37.219 -13.803 1.00 0.00 C
114
+ ATOM 113 O LEU A 15 5.366 -38.467 -12.679 1.00 0.00 O
115
+ ATOM 114 CG LEU A 15 1.864 -36.901 -15.127 1.00 0.00 C
116
+ ATOM 115 CD1 LEU A 15 0.995 -35.656 -14.982 1.00 0.00 C
117
+ ATOM 116 CD2 LEU A 15 2.889 -36.716 -16.239 1.00 0.00 C
118
+ ATOM 117 N LEU A 16 3.626 -38.850 -11.327 1.00 0.00 N
119
+ ATOM 118 CA LEU A 16 4.452 -38.924 -10.127 1.00 0.00 C
120
+ ATOM 119 C LEU A 16 5.362 -40.147 -10.169 1.00 0.00 C
121
+ ATOM 120 CB LEU A 16 3.573 -38.970 -8.874 1.00 0.00 C
122
+ ATOM 121 O LEU A 16 6.507 -40.089 -9.716 1.00 0.00 O
123
+ ATOM 122 CG LEU A 16 2.851 -37.672 -8.505 1.00 0.00 C
124
+ ATOM 123 CD1 LEU A 16 1.814 -37.934 -7.417 1.00 0.00 C
125
+ ATOM 124 CD2 LEU A 16 3.851 -36.613 -8.055 1.00 0.00 C
126
+ ATOM 125 N ALA A 17 4.865 -41.273 -10.689 1.00 0.00 N
127
+ ATOM 126 CA ALA A 17 5.639 -42.508 -10.791 1.00 0.00 C
128
+ ATOM 127 C ALA A 17 6.823 -42.338 -11.738 1.00 0.00 C
129
+ ATOM 128 CB ALA A 17 4.749 -43.657 -11.258 1.00 0.00 C
130
+ ATOM 129 O ALA A 17 7.860 -42.984 -11.569 1.00 0.00 O
131
+ ATOM 130 N ARG A 18 6.545 -41.533 -12.750 1.00 0.00 N
132
+ ATOM 131 CA ARG A 18 7.603 -41.305 -13.729 1.00 0.00 C
133
+ ATOM 132 C ARG A 18 8.719 -40.449 -13.138 1.00 0.00 C
134
+ ATOM 133 CB ARG A 18 7.040 -40.638 -14.984 1.00 0.00 C
135
+ ATOM 134 O ARG A 18 9.827 -40.406 -13.678 1.00 0.00 O
136
+ ATOM 135 CG ARG A 18 6.150 -41.545 -15.819 1.00 0.00 C
137
+ ATOM 136 CD ARG A 18 5.635 -40.840 -17.065 1.00 0.00 C
138
+ ATOM 137 NE ARG A 18 4.640 -41.646 -17.768 1.00 0.00 N
139
+ ATOM 138 NH1 ARG A 18 4.219 -40.071 -19.405 1.00 0.00 N
140
+ ATOM 139 NH2 ARG A 18 3.105 -42.076 -19.422 1.00 0.00 N
141
+ ATOM 140 CZ ARG A 18 3.990 -41.263 -18.863 1.00 0.00 C
142
+ ATOM 141 N SER A 19 8.306 -39.784 -12.082 1.00 0.00 N
143
+ ATOM 142 CA SER A 19 9.270 -38.880 -11.466 1.00 0.00 C
144
+ ATOM 143 C SER A 19 10.232 -39.635 -10.555 1.00 0.00 C
145
+ ATOM 144 CB SER A 19 8.551 -37.789 -10.671 1.00 0.00 C
146
+ ATOM 145 O SER A 19 9.808 -40.461 -9.743 1.00 0.00 O
147
+ ATOM 146 OG SER A 19 9.484 -36.907 -10.071 1.00 0.00 O
148
+ ATOM 147 N HIS A 20 11.355 -40.250 -11.070 1.00 0.00 N
149
+ ATOM 148 CA HIS A 20 12.451 -41.004 -10.472 1.00 0.00 C
150
+ ATOM 149 C HIS A 20 13.063 -40.247 -9.299 1.00 0.00 C
151
+ ATOM 150 CB HIS A 20 13.524 -41.309 -11.518 1.00 0.00 C
152
+ ATOM 151 O HIS A 20 14.100 -39.594 -9.447 1.00 0.00 O
153
+ ATOM 152 CG HIS A 20 13.188 -42.466 -12.402 1.00 0.00 C
154
+ ATOM 153 CD2 HIS A 20 12.852 -42.515 -13.714 1.00 0.00 C
155
+ ATOM 154 ND1 HIS A 20 13.171 -43.768 -11.952 1.00 0.00 N
156
+ ATOM 155 CE1 HIS A 20 12.840 -44.570 -12.950 1.00 0.00 C
157
+ ATOM 156 NE2 HIS A 20 12.640 -43.834 -14.030 1.00 0.00 N
158
+ ATOM 157 N VAL A 21 12.243 -39.502 -8.532 1.00 0.00 N
159
+ ATOM 158 CA VAL A 21 12.788 -38.591 -7.531 1.00 0.00 C
160
+ ATOM 159 C VAL A 21 13.167 -39.372 -6.274 1.00 0.00 C
161
+ ATOM 160 CB VAL A 21 11.787 -37.468 -7.178 1.00 0.00 C
162
+ ATOM 161 O VAL A 21 12.341 -40.096 -5.713 1.00 0.00 O
163
+ ATOM 162 CG1 VAL A 21 12.414 -36.472 -6.205 1.00 0.00 C
164
+ ATOM 163 CG2 VAL A 21 11.316 -36.758 -8.446 1.00 0.00 C
165
+ ATOM 164 N GLU A 22 14.500 -39.749 -6.131 1.00 0.00 N
166
+ ATOM 165 CA GLU A 22 15.203 -40.162 -4.919 1.00 0.00 C
167
+ ATOM 166 C GLU A 22 14.823 -39.281 -3.733 1.00 0.00 C
168
+ ATOM 167 CB GLU A 22 16.718 -40.127 -5.138 1.00 0.00 C
169
+ ATOM 168 O GLU A 22 14.841 -38.052 -3.836 1.00 0.00 O
170
+ ATOM 169 CG GLU A 22 17.344 -41.501 -5.322 1.00 0.00 C
171
+ ATOM 170 CD GLU A 22 18.857 -41.454 -5.471 1.00 0.00 C
172
+ ATOM 171 OE1 GLU A 22 19.434 -40.344 -5.475 1.00 0.00 O
173
+ ATOM 172 OE2 GLU A 22 19.471 -42.540 -5.584 1.00 0.00 O
174
+ ATOM 173 N ARG A 23 13.740 -39.647 -2.952 1.00 0.00 N
175
+ ATOM 174 CA ARG A 23 13.410 -39.122 -1.631 1.00 0.00 C
176
+ ATOM 175 C ARG A 23 14.602 -38.397 -1.016 1.00 0.00 C
177
+ ATOM 176 CB ARG A 23 12.946 -40.249 -0.706 1.00 0.00 C
178
+ ATOM 177 O ARG A 23 15.652 -39.002 -0.788 1.00 0.00 O
179
+ ATOM 178 CG ARG A 23 11.539 -40.746 -0.997 1.00 0.00 C
180
+ ATOM 179 CD ARG A 23 11.088 -41.789 0.016 1.00 0.00 C
181
+ ATOM 180 NE ARG A 23 9.743 -42.278 -0.276 1.00 0.00 N
182
+ ATOM 181 NH1 ARG A 23 9.773 -43.934 1.335 1.00 0.00 N
183
+ ATOM 182 NH2 ARG A 23 7.924 -43.648 0.010 1.00 0.00 N
184
+ ATOM 183 CZ ARG A 23 9.150 -43.285 0.357 1.00 0.00 C
185
+ ATOM 184 N THR A 24 15.021 -37.234 -1.527 1.00 0.00 N
186
+ ATOM 185 CA THR A 24 16.004 -36.471 -0.767 1.00 0.00 C
187
+ ATOM 186 C THR A 24 15.415 -35.997 0.558 1.00 0.00 C
188
+ ATOM 187 CB THR A 24 16.512 -35.259 -1.569 1.00 0.00 C
189
+ ATOM 188 O THR A 24 14.194 -35.963 0.723 1.00 0.00 O
190
+ ATOM 189 CG2 THR A 24 17.285 -35.703 -2.806 1.00 0.00 C
191
+ ATOM 190 OG1 THR A 24 15.394 -34.461 -1.977 1.00 0.00 O
192
+ ATOM 191 N THR A 25 16.142 -36.087 1.573 1.00 0.00 N
193
+ ATOM 192 CA THR A 25 16.163 -35.822 3.007 1.00 0.00 C
194
+ ATOM 193 C THR A 25 15.863 -34.354 3.292 1.00 0.00 C
195
+ ATOM 194 CB THR A 25 17.521 -36.201 3.626 1.00 0.00 C
196
+ ATOM 195 O THR A 25 15.913 -33.916 4.443 1.00 0.00 O
197
+ ATOM 196 CG2 THR A 25 17.684 -37.714 3.714 1.00 0.00 C
198
+ ATOM 197 OG1 THR A 25 18.575 -35.665 2.815 1.00 0.00 O
199
+ ATOM 198 N ASP A 26 15.665 -33.467 2.212 1.00 0.00 N
200
+ ATOM 199 CA ASP A 26 15.352 -32.169 2.801 1.00 0.00 C
201
+ ATOM 200 C ASP A 26 14.017 -32.210 3.543 1.00 0.00 C
202
+ ATOM 201 CB ASP A 26 15.321 -31.083 1.723 1.00 0.00 C
203
+ ATOM 202 O ASP A 26 12.954 -32.166 2.922 1.00 0.00 O
204
+ ATOM 203 CG ASP A 26 16.705 -30.601 1.327 1.00 0.00 C
205
+ ATOM 204 OD1 ASP A 26 17.660 -30.775 2.115 1.00 0.00 O
206
+ ATOM 205 OD2 ASP A 26 16.842 -30.037 0.220 1.00 0.00 O
207
+ ATOM 206 N GLU A 27 14.078 -32.894 4.673 1.00 0.00 N
208
+ ATOM 207 CA GLU A 27 13.016 -32.970 5.672 1.00 0.00 C
209
+ ATOM 208 C GLU A 27 12.535 -31.580 6.073 1.00 0.00 C
210
+ ATOM 209 CB GLU A 27 13.492 -33.740 6.906 1.00 0.00 C
211
+ ATOM 210 O GLU A 27 13.340 -30.659 6.229 1.00 0.00 O
212
+ ATOM 211 CG GLU A 27 13.587 -35.244 6.695 1.00 0.00 C
213
+ ATOM 212 CD GLU A 27 13.875 -36.012 7.976 1.00 0.00 C
214
+ ATOM 213 OE1 GLU A 27 14.071 -35.374 9.035 1.00 0.00 O
215
+ ATOM 214 OE2 GLU A 27 13.905 -37.262 7.918 1.00 0.00 O
216
+ ATOM 215 N GLY A 28 11.443 -31.177 5.722 1.00 0.00 N
217
+ ATOM 216 CA GLY A 28 10.562 -30.085 6.107 1.00 0.00 C
218
+ ATOM 217 C GLY A 28 9.164 -30.217 5.534 1.00 0.00 C
219
+ ATOM 218 O GLY A 28 8.803 -31.266 4.998 1.00 0.00 O
220
+ ATOM 219 N THR A 29 8.317 -29.355 6.088 1.00 0.00 N
221
+ ATOM 220 CA THR A 29 6.980 -29.284 5.507 1.00 0.00 C
222
+ ATOM 221 C THR A 29 6.970 -28.369 4.287 1.00 0.00 C
223
+ ATOM 222 CB THR A 29 5.949 -28.784 6.537 1.00 0.00 C
224
+ ATOM 223 O THR A 29 7.374 -27.207 4.371 1.00 0.00 O
225
+ ATOM 224 CG2 THR A 29 4.538 -28.814 5.961 1.00 0.00 C
226
+ ATOM 225 OG1 THR A 29 5.998 -29.620 7.699 1.00 0.00 O
227
+ ATOM 226 N TRP A 30 6.775 -28.923 3.170 1.00 0.00 N
228
+ ATOM 227 CA TRP A 30 6.682 -28.153 1.935 1.00 0.00 C
229
+ ATOM 228 C TRP A 30 5.232 -28.027 1.480 1.00 0.00 C
230
+ ATOM 229 CB TRP A 30 7.521 -28.804 0.831 1.00 0.00 C
231
+ ATOM 230 O TRP A 30 4.413 -28.911 1.742 1.00 0.00 O
232
+ ATOM 231 CG TRP A 30 8.998 -28.756 1.081 1.00 0.00 C
233
+ ATOM 232 CD1 TRP A 30 9.747 -29.667 1.774 1.00 0.00 C
234
+ ATOM 233 CD2 TRP A 30 9.907 -27.741 0.644 1.00 0.00 C
235
+ ATOM 234 CE2 TRP A 30 11.191 -28.101 1.108 1.00 0.00 C
236
+ ATOM 235 CE3 TRP A 30 9.759 -26.560 -0.096 1.00 0.00 C
237
+ ATOM 236 NE1 TRP A 30 11.067 -29.278 1.793 1.00 0.00 N
238
+ ATOM 237 CH2 TRP A 30 12.150 -26.171 0.128 1.00 0.00 C
239
+ ATOM 238 CZ2 TRP A 30 12.322 -27.321 0.854 1.00 0.00 C
240
+ ATOM 239 CZ3 TRP A 30 10.885 -25.785 -0.347 1.00 0.00 C
241
+ ATOM 240 N VAL A 31 4.968 -26.893 0.870 1.00 0.00 N
242
+ ATOM 241 CA VAL A 31 3.597 -26.629 0.445 1.00 0.00 C
243
+ ATOM 242 C VAL A 31 3.565 -26.364 -1.059 1.00 0.00 C
244
+ ATOM 243 CB VAL A 31 2.986 -25.432 1.208 1.00 0.00 C
245
+ ATOM 244 O VAL A 31 4.357 -25.570 -1.573 1.00 0.00 O
246
+ ATOM 245 CG1 VAL A 31 1.572 -25.139 0.711 1.00 0.00 C
247
+ ATOM 246 CG2 VAL A 31 2.981 -25.708 2.711 1.00 0.00 C
248
+ ATOM 247 N ALA A 32 2.786 -27.077 -1.759 1.00 0.00 N
249
+ ATOM 248 CA ALA A 32 2.420 -26.755 -3.136 1.00 0.00 C
250
+ ATOM 249 C ALA A 32 1.105 -25.982 -3.188 1.00 0.00 C
251
+ ATOM 250 CB ALA A 32 2.318 -28.029 -3.970 1.00 0.00 C
252
+ ATOM 251 O ALA A 32 0.050 -26.516 -2.838 1.00 0.00 O
253
+ ATOM 252 N GLY A 33 1.171 -24.674 -3.362 1.00 0.00 N
254
+ ATOM 253 CA GLY A 33 -0.020 -23.862 -3.556 1.00 0.00 C
255
+ ATOM 254 C GLY A 33 -0.567 -23.934 -4.969 1.00 0.00 C
256
+ ATOM 255 O GLY A 33 0.134 -23.610 -5.929 1.00 0.00 O
257
+ ATOM 256 N VAL A 34 -1.761 -24.473 -5.102 1.00 0.00 N
258
+ ATOM 257 CA VAL A 34 -2.408 -24.595 -6.404 1.00 0.00 C
259
+ ATOM 258 C VAL A 34 -3.424 -23.470 -6.584 1.00 0.00 C
260
+ ATOM 259 CB VAL A 34 -3.098 -25.968 -6.567 1.00 0.00 C
261
+ ATOM 260 O VAL A 34 -4.400 -23.381 -5.836 1.00 0.00 O
262
+ ATOM 261 CG1 VAL A 34 -3.723 -26.096 -7.955 1.00 0.00 C
263
+ ATOM 262 CG2 VAL A 34 -2.102 -27.099 -6.320 1.00 0.00 C
264
+ ATOM 263 N PHE A 35 -3.046 -22.574 -7.492 1.00 0.00 N
265
+ ATOM 264 CA PHE A 35 -3.863 -21.400 -7.772 1.00 0.00 C
266
+ ATOM 265 C PHE A 35 -4.531 -21.517 -9.137 1.00 0.00 C
267
+ ATOM 266 CB PHE A 35 -3.015 -20.125 -7.711 1.00 0.00 C
268
+ ATOM 267 O PHE A 35 -3.876 -21.845 -10.128 1.00 0.00 O
269
+ ATOM 268 CG PHE A 35 -2.332 -19.913 -6.388 1.00 0.00 C
270
+ ATOM 269 CD1 PHE A 35 -2.905 -19.100 -5.417 1.00 0.00 C
271
+ ATOM 270 CD2 PHE A 35 -1.117 -20.527 -6.113 1.00 0.00 C
272
+ ATOM 271 CE1 PHE A 35 -2.274 -18.902 -4.190 1.00 0.00 C
273
+ ATOM 272 CE2 PHE A 35 -0.482 -20.334 -4.891 1.00 0.00 C
274
+ ATOM 273 CZ PHE A 35 -1.062 -19.520 -3.930 1.00 0.00 C
275
+ ATOM 274 N VAL A 36 -5.795 -21.348 -9.147 1.00 0.00 N
276
+ ATOM 275 CA VAL A 36 -6.502 -21.419 -10.421 1.00 0.00 C
277
+ ATOM 276 C VAL A 36 -7.191 -20.086 -10.705 1.00 0.00 C
278
+ ATOM 277 CB VAL A 36 -7.537 -22.566 -10.434 1.00 0.00 C
279
+ ATOM 278 O VAL A 36 -7.943 -19.578 -9.869 1.00 0.00 O
280
+ ATOM 279 CG1 VAL A 36 -8.255 -22.632 -11.780 1.00 0.00 C
281
+ ATOM 280 CG2 VAL A 36 -6.858 -23.899 -10.122 1.00 0.00 C
282
+ ATOM 281 N TYR A 37 -6.796 -19.521 -11.919 1.00 0.00 N
283
+ ATOM 282 CA TYR A 37 -7.358 -18.279 -12.437 1.00 0.00 C
284
+ ATOM 283 C TYR A 37 -8.376 -18.557 -13.537 1.00 0.00 C
285
+ ATOM 284 CB TYR A 37 -6.247 -17.370 -12.973 1.00 0.00 C
286
+ ATOM 285 O TYR A 37 -8.089 -19.289 -14.487 1.00 0.00 O
287
+ ATOM 286 CG TYR A 37 -5.224 -16.984 -11.932 1.00 0.00 C
288
+ ATOM 287 CD1 TYR A 37 -5.343 -15.794 -11.218 1.00 0.00 C
289
+ ATOM 288 CD2 TYR A 37 -4.137 -17.808 -11.662 1.00 0.00 C
290
+ ATOM 289 CE1 TYR A 37 -4.402 -15.434 -10.260 1.00 0.00 C
291
+ ATOM 290 CE2 TYR A 37 -3.189 -17.458 -10.706 1.00 0.00 C
292
+ ATOM 291 OH TYR A 37 -2.396 -15.918 -9.063 1.00 0.00 O
293
+ ATOM 292 CZ TYR A 37 -3.330 -16.271 -10.011 1.00 0.00 C
294
+ ATOM 293 N GLY A 38 -9.618 -18.021 -13.409 1.00 0.00 N
295
+ ATOM 294 CA GLY A 38 -10.643 -18.131 -14.435 1.00 0.00 C
296
+ ATOM 295 C GLY A 38 -11.291 -19.501 -14.486 1.00 0.00 C
297
+ ATOM 296 O GLY A 38 -11.974 -19.834 -15.457 1.00 0.00 O
298
+ ATOM 297 N GLY A 39 -11.015 -20.396 -13.550 1.00 0.00 N
299
+ ATOM 298 CA GLY A 39 -11.600 -21.728 -13.533 1.00 0.00 C
300
+ ATOM 299 C GLY A 39 -12.900 -21.800 -12.756 1.00 0.00 C
301
+ ATOM 300 O GLY A 39 -13.281 -20.839 -12.084 1.00 0.00 O
302
+ ATOM 301 N SER A 40 -13.734 -22.837 -13.194 1.00 0.00 N
303
+ ATOM 302 CA SER A 40 -14.958 -23.093 -12.443 1.00 0.00 C
304
+ ATOM 303 C SER A 40 -14.657 -23.754 -11.101 1.00 0.00 C
305
+ ATOM 304 CB SER A 40 -15.910 -23.975 -13.252 1.00 0.00 C
306
+ ATOM 305 O SER A 40 -13.629 -24.418 -10.948 1.00 0.00 O
307
+ ATOM 306 OG SER A 40 -15.475 -25.323 -13.247 1.00 0.00 O
308
+ ATOM 307 N LYS A 41 -15.328 -23.366 -9.998 1.00 0.00 N
309
+ ATOM 308 CA LYS A 41 -15.265 -24.039 -8.703 1.00 0.00 C
310
+ ATOM 309 C LYS A 41 -15.261 -25.556 -8.870 1.00 0.00 C
311
+ ATOM 310 CB LYS A 41 -16.440 -23.613 -7.820 1.00 0.00 C
312
+ ATOM 311 O LYS A 41 -14.557 -26.263 -8.147 1.00 0.00 O
313
+ ATOM 312 CG LYS A 41 -16.269 -23.970 -6.351 1.00 0.00 C
314
+ ATOM 313 CD LYS A 41 -17.418 -23.431 -5.507 1.00 0.00 C
315
+ ATOM 314 CE LYS A 41 -17.309 -23.881 -4.058 1.00 0.00 C
316
+ ATOM 315 NZ LYS A 41 -18.444 -23.371 -3.231 1.00 0.00 N
317
+ ATOM 316 N THR A 42 -15.964 -25.990 -9.886 1.00 0.00 N
318
+ ATOM 317 CA THR A 42 -16.076 -27.431 -10.091 1.00 0.00 C
319
+ ATOM 318 C THR A 42 -14.739 -28.019 -10.534 1.00 0.00 C
320
+ ATOM 319 CB THR A 42 -17.158 -27.764 -11.135 1.00 0.00 C
321
+ ATOM 320 O THR A 42 -14.328 -29.074 -10.047 1.00 0.00 O
322
+ ATOM 321 CG2 THR A 42 -17.311 -29.272 -11.305 1.00 0.00 C
323
+ ATOM 322 OG1 THR A 42 -18.410 -27.212 -10.710 1.00 0.00 O
324
+ ATOM 323 N SER A 43 -14.058 -27.355 -11.454 1.00 0.00 N
325
+ ATOM 324 CA SER A 43 -12.773 -27.853 -11.934 1.00 0.00 C
326
+ ATOM 325 C SER A 43 -11.755 -27.940 -10.802 1.00 0.00 C
327
+ ATOM 326 CB SER A 43 -12.233 -26.955 -13.048 1.00 0.00 C
328
+ ATOM 327 O SER A 43 -11.019 -28.923 -10.696 1.00 0.00 O
329
+ ATOM 328 OG SER A 43 -13.087 -26.987 -14.178 1.00 0.00 O
330
+ ATOM 329 N LEU A 44 -11.820 -27.005 -9.904 1.00 0.00 N
331
+ ATOM 330 CA LEU A 44 -10.863 -26.983 -8.803 1.00 0.00 C
332
+ ATOM 331 C LEU A 44 -11.205 -28.044 -7.764 1.00 0.00 C
333
+ ATOM 332 CB LEU A 44 -10.833 -25.600 -8.147 1.00 0.00 C
334
+ ATOM 333 O LEU A 44 -10.309 -28.681 -7.203 1.00 0.00 O
335
+ ATOM 334 CG LEU A 44 -9.930 -24.556 -8.806 1.00 0.00 C
336
+ ATOM 335 CD1 LEU A 44 -10.630 -23.201 -8.847 1.00 0.00 C
337
+ ATOM 336 CD2 LEU A 44 -8.601 -24.454 -8.065 1.00 0.00 C
338
+ ATOM 337 N TYR A 45 -12.434 -28.074 -7.526 1.00 0.00 N
339
+ ATOM 338 CA TYR A 45 -12.886 -29.116 -6.611 1.00 0.00 C
340
+ ATOM 339 C TYR A 45 -12.455 -30.494 -7.099 1.00 0.00 C
341
+ ATOM 340 CB TYR A 45 -14.408 -29.070 -6.452 1.00 0.00 C
342
+ ATOM 341 O TYR A 45 -11.971 -31.314 -6.315 1.00 0.00 O
343
+ ATOM 342 CG TYR A 45 -14.955 -30.139 -5.537 1.00 0.00 C
344
+ ATOM 343 CD1 TYR A 45 -14.834 -30.027 -4.155 1.00 0.00 C
345
+ ATOM 344 CD2 TYR A 45 -15.594 -31.261 -6.054 1.00 0.00 C
346
+ ATOM 345 CE1 TYR A 45 -15.335 -31.010 -3.306 1.00 0.00 C
347
+ ATOM 346 CE2 TYR A 45 -16.098 -32.250 -5.215 1.00 0.00 C
348
+ ATOM 347 OH TYR A 45 -16.463 -33.092 -3.012 1.00 0.00 O
349
+ ATOM 348 CZ TYR A 45 -15.966 -32.116 -3.846 1.00 0.00 C
350
+ ATOM 349 N ASN A 46 -12.608 -30.716 -8.436 1.00 0.00 N
351
+ ATOM 350 CA ASN A 46 -12.200 -31.995 -9.011 1.00 0.00 C
352
+ ATOM 351 C ASN A 46 -10.695 -32.208 -8.892 1.00 0.00 C
353
+ ATOM 352 CB ASN A 46 -12.636 -32.088 -10.475 1.00 0.00 C
354
+ ATOM 353 O ASN A 46 -10.243 -33.307 -8.565 1.00 0.00 O
355
+ ATOM 354 CG ASN A 46 -14.140 -32.190 -10.631 1.00 0.00 C
356
+ ATOM 355 ND2 ASN A 46 -14.636 -31.874 -11.822 1.00 0.00 N
357
+ ATOM 356 OD1 ASN A 46 -14.852 -32.551 -9.689 1.00 0.00 O
358
+ ATOM 357 N LEU A 47 -9.931 -31.184 -9.183 1.00 0.00 N
359
+ ATOM 358 CA LEU A 47 -8.478 -31.271 -9.091 1.00 0.00 C
360
+ ATOM 359 C LEU A 47 -8.040 -31.544 -7.657 1.00 0.00 C
361
+ ATOM 360 CB LEU A 47 -7.830 -29.980 -9.598 1.00 0.00 C
362
+ ATOM 361 O LEU A 47 -7.168 -32.385 -7.419 1.00 0.00 O
363
+ ATOM 362 CG LEU A 47 -6.302 -29.942 -9.596 1.00 0.00 C
364
+ ATOM 363 CD1 LEU A 47 -5.742 -31.057 -10.473 1.00 0.00 C
365
+ ATOM 364 CD2 LEU A 47 -5.799 -28.581 -10.066 1.00 0.00 C
366
+ ATOM 365 N ARG A 48 -8.678 -30.813 -6.710 1.00 0.00 N
367
+ ATOM 366 CA ARG A 48 -8.358 -31.009 -5.300 1.00 0.00 C
368
+ ATOM 367 C ARG A 48 -8.659 -32.439 -4.864 1.00 0.00 C
369
+ ATOM 368 CB ARG A 48 -9.137 -30.021 -4.429 1.00 0.00 C
370
+ ATOM 369 O ARG A 48 -7.835 -33.080 -4.208 1.00 0.00 O
371
+ ATOM 370 CG ARG A 48 -8.770 -30.077 -2.955 1.00 0.00 C
372
+ ATOM 371 CD ARG A 48 -9.619 -29.125 -2.125 1.00 0.00 C
373
+ ATOM 372 NE ARG A 48 -9.372 -29.288 -0.696 1.00 0.00 N
374
+ ATOM 373 NH1 ARG A 48 -11.008 -30.889 -0.385 1.00 0.00 N
375
+ ATOM 374 NH2 ARG A 48 -9.731 -30.190 1.385 1.00 0.00 N
376
+ ATOM 375 CZ ARG A 48 -10.038 -30.122 0.098 1.00 0.00 C
377
+ ATOM 376 N ARG A 49 -9.830 -32.977 -5.211 1.00 0.00 N
378
+ ATOM 377 CA ARG A 49 -10.225 -34.330 -4.835 1.00 0.00 C
379
+ ATOM 378 C ARG A 49 -9.334 -35.368 -5.510 1.00 0.00 C
380
+ ATOM 379 CB ARG A 49 -11.690 -34.583 -5.197 1.00 0.00 C
381
+ ATOM 380 O ARG A 49 -8.954 -36.364 -4.891 1.00 0.00 O
382
+ ATOM 381 CG ARG A 49 -12.679 -33.804 -4.343 1.00 0.00 C
383
+ ATOM 382 CD ARG A 49 -12.666 -34.274 -2.895 1.00 0.00 C
384
+ ATOM 383 NE ARG A 49 -13.371 -35.542 -2.733 1.00 0.00 N
385
+ ATOM 384 NH1 ARG A 49 -13.104 -35.636 -0.441 1.00 0.00 N
386
+ ATOM 385 NH2 ARG A 49 -14.220 -37.311 -1.539 1.00 0.00 N
387
+ ATOM 386 CZ ARG A 49 -13.564 -36.160 -1.572 1.00 0.00 C
388
+ ATOM 387 N GLY A 50 -9.034 -35.166 -6.817 1.00 0.00 N
389
+ ATOM 388 CA GLY A 50 -8.113 -36.048 -7.517 1.00 0.00 C
390
+ ATOM 389 C GLY A 50 -6.727 -36.075 -6.901 1.00 0.00 C
391
+ ATOM 390 O GLY A 50 -6.114 -37.138 -6.787 1.00 0.00 O
392
+ ATOM 391 N THR A 51 -6.252 -34.895 -6.473 1.00 0.00 N
393
+ ATOM 392 CA THR A 51 -4.949 -34.803 -5.822 1.00 0.00 C
394
+ ATOM 393 C THR A 51 -4.947 -35.572 -4.505 1.00 0.00 C
395
+ ATOM 394 CB THR A 51 -4.555 -33.337 -5.566 1.00 0.00 C
396
+ ATOM 395 O THR A 51 -3.984 -36.276 -4.193 1.00 0.00 O
397
+ ATOM 396 CG2 THR A 51 -3.188 -33.244 -4.898 1.00 0.00 C
398
+ ATOM 397 OG1 THR A 51 -4.513 -32.633 -6.814 1.00 0.00 O
399
+ ATOM 398 N ALA A 52 -6.060 -35.467 -3.742 1.00 0.00 N
400
+ ATOM 399 CA ALA A 52 -6.184 -36.176 -2.471 1.00 0.00 C
401
+ ATOM 400 C ALA A 52 -6.155 -37.687 -2.681 1.00 0.00 C
402
+ ATOM 401 CB ALA A 52 -7.470 -35.766 -1.756 1.00 0.00 C
403
+ ATOM 402 O ALA A 52 -5.550 -38.417 -1.893 1.00 0.00 O
404
+ ATOM 403 N LEU A 53 -6.703 -38.126 -3.783 1.00 0.00 N
405
+ ATOM 404 CA LEU A 53 -6.744 -39.551 -4.094 1.00 0.00 C
406
+ ATOM 405 C LEU A 53 -5.382 -40.043 -4.570 1.00 0.00 C
407
+ ATOM 406 CB LEU A 53 -7.805 -39.836 -5.160 1.00 0.00 C
408
+ ATOM 407 O LEU A 53 -5.008 -41.190 -4.316 1.00 0.00 O
409
+ ATOM 408 CG LEU A 53 -9.263 -39.715 -4.716 1.00 0.00 C
410
+ ATOM 409 CD1 LEU A 53 -10.198 -39.898 -5.907 1.00 0.00 C
411
+ ATOM 410 CD2 LEU A 53 -9.576 -40.733 -3.624 1.00 0.00 C
412
+ ATOM 411 N ALA A 54 -4.662 -39.196 -5.271 1.00 0.00 N
413
+ ATOM 412 CA ALA A 54 -3.372 -39.561 -5.850 1.00 0.00 C
414
+ ATOM 413 C ALA A 54 -2.293 -39.653 -4.775 1.00 0.00 C
415
+ ATOM 414 CB ALA A 54 -2.966 -38.553 -6.922 1.00 0.00 C
416
+ ATOM 415 O ALA A 54 -1.390 -40.488 -4.862 1.00 0.00 O
417
+ ATOM 416 N ILE A 55 -2.468 -38.728 -3.808 1.00 0.00 N
418
+ ATOM 417 CA ILE A 55 -1.472 -38.650 -2.745 1.00 0.00 C
419
+ ATOM 418 C ILE A 55 -2.157 -38.782 -1.386 1.00 0.00 C
420
+ ATOM 419 CB ILE A 55 -0.671 -37.331 -2.816 1.00 0.00 C
421
+ ATOM 420 O ILE A 55 -2.443 -37.779 -0.729 1.00 0.00 O
422
+ ATOM 421 CG1 ILE A 55 -0.190 -37.074 -4.249 1.00 0.00 C
423
+ ATOM 422 CG2 ILE A 55 0.509 -37.362 -1.839 1.00 0.00 C
424
+ ATOM 423 CD1 ILE A 55 0.481 -35.721 -4.443 1.00 0.00 C
425
+ ATOM 424 N PRO A 56 -2.413 -39.980 -0.861 1.00 0.00 N
426
+ ATOM 425 CA PRO A 56 -3.173 -40.172 0.376 1.00 0.00 C
427
+ ATOM 426 C PRO A 56 -2.479 -39.567 1.594 1.00 0.00 C
428
+ ATOM 427 CB PRO A 56 -3.264 -41.695 0.500 1.00 0.00 C
429
+ ATOM 428 O PRO A 56 -3.143 -39.182 2.560 1.00 0.00 O
430
+ ATOM 429 CG PRO A 56 -3.005 -42.208 -0.880 1.00 0.00 C
431
+ ATOM 430 CD PRO A 56 -2.220 -41.172 -1.633 1.00 0.00 C
432
+ ATOM 431 N GLN A 57 -1.173 -39.416 1.568 1.00 0.00 N
433
+ ATOM 432 CA GLN A 57 -0.444 -38.980 2.755 1.00 0.00 C
434
+ ATOM 433 C GLN A 57 -0.347 -37.458 2.812 1.00 0.00 C
435
+ ATOM 434 CB GLN A 57 0.956 -39.597 2.783 1.00 0.00 C
436
+ ATOM 435 O GLN A 57 0.218 -36.902 3.756 1.00 0.00 O
437
+ ATOM 436 CG GLN A 57 0.960 -41.117 2.687 1.00 0.00 C
438
+ ATOM 437 CD GLN A 57 2.290 -41.726 3.090 1.00 0.00 C
439
+ ATOM 438 NE2 GLN A 57 2.472 -43.006 2.781 1.00 0.00 N
440
+ ATOM 439 OE1 GLN A 57 3.145 -41.053 3.672 1.00 0.00 O
441
+ ATOM 440 N CYS A 58 -1.018 -36.803 1.807 1.00 0.00 N
442
+ ATOM 441 CA CYS A 58 -0.906 -35.349 1.782 1.00 0.00 C
443
+ ATOM 442 C CYS A 58 -2.025 -34.702 2.590 1.00 0.00 C
444
+ ATOM 443 CB CYS A 58 -0.941 -34.834 0.345 1.00 0.00 C
445
+ ATOM 444 O CYS A 58 -3.059 -35.326 2.835 1.00 0.00 O
446
+ ATOM 445 SG CYS A 58 -2.555 -34.993 -0.449 1.00 0.00 S
447
+ ATOM 446 N ARG A 59 -1.798 -33.602 3.226 1.00 0.00 N
448
+ ATOM 447 CA ARG A 59 -2.818 -32.773 3.862 1.00 0.00 C
449
+ ATOM 448 C ARG A 59 -3.216 -31.608 2.961 1.00 0.00 C
450
+ ATOM 449 CB ARG A 59 -2.321 -32.247 5.210 1.00 0.00 C
451
+ ATOM 450 O ARG A 59 -2.358 -30.866 2.482 1.00 0.00 O
452
+ ATOM 451 CG ARG A 59 -2.135 -33.328 6.263 1.00 0.00 C
453
+ ATOM 452 CD ARG A 59 -1.777 -32.739 7.619 1.00 0.00 C
454
+ ATOM 453 NE ARG A 59 -1.522 -33.781 8.610 1.00 0.00 N
455
+ ATOM 454 NH1 ARG A 59 -1.074 -32.316 10.340 1.00 0.00 N
456
+ ATOM 455 NH2 ARG A 59 -0.986 -34.579 10.696 1.00 0.00 N
457
+ ATOM 456 CZ ARG A 59 -1.195 -33.557 9.880 1.00 0.00 C
458
+ ATOM 457 N LEU A 60 -4.463 -31.533 2.639 1.00 0.00 N
459
+ ATOM 458 CA LEU A 60 -4.949 -30.508 1.724 1.00 0.00 C
460
+ ATOM 459 C LEU A 60 -5.840 -29.507 2.451 1.00 0.00 C
461
+ ATOM 460 CB LEU A 60 -5.719 -31.144 0.564 1.00 0.00 C
462
+ ATOM 461 O LEU A 60 -6.618 -29.886 3.330 1.00 0.00 O
463
+ ATOM 462 CG LEU A 60 -4.901 -32.007 -0.399 1.00 0.00 C
464
+ ATOM 463 CD1 LEU A 60 -5.483 -33.416 -0.471 1.00 0.00 C
465
+ ATOM 464 CD2 LEU A 60 -4.858 -31.370 -1.784 1.00 0.00 C
466
+ ATOM 465 N THR A 61 -5.664 -28.242 2.235 1.00 0.00 N
467
+ ATOM 466 CA THR A 61 -6.578 -27.248 2.785 1.00 0.00 C
468
+ ATOM 467 C THR A 61 -7.892 -27.234 2.008 1.00 0.00 C
469
+ ATOM 468 CB THR A 61 -5.952 -25.842 2.764 1.00 0.00 C
470
+ ATOM 469 O THR A 61 -7.968 -27.760 0.896 1.00 0.00 O
471
+ ATOM 470 CG2 THR A 61 -4.613 -25.825 3.496 1.00 0.00 C
472
+ ATOM 471 OG1 THR A 61 -5.747 -25.435 1.405 1.00 0.00 O
473
+ ATOM 472 N PRO A 62 -9.025 -26.677 2.551 1.00 0.00 N
474
+ ATOM 473 CA PRO A 62 -10.217 -26.414 1.740 1.00 0.00 C
475
+ ATOM 474 C PRO A 62 -9.960 -25.399 0.627 1.00 0.00 C
476
+ ATOM 475 CB PRO A 62 -11.221 -25.866 2.758 1.00 0.00 C
477
+ ATOM 476 O PRO A 62 -8.964 -24.674 0.666 1.00 0.00 O
478
+ ATOM 477 CG PRO A 62 -10.631 -26.192 4.092 1.00 0.00 C
479
+ ATOM 478 CD PRO A 62 -9.148 -26.367 3.927 1.00 0.00 C
480
+ ATOM 479 N LEU A 63 -10.827 -25.499 -0.382 1.00 0.00 N
481
+ ATOM 480 CA LEU A 63 -10.773 -24.467 -1.411 1.00 0.00 C
482
+ ATOM 481 C LEU A 63 -11.038 -23.089 -0.814 1.00 0.00 C
483
+ ATOM 482 CB LEU A 63 -11.788 -24.761 -2.518 1.00 0.00 C
484
+ ATOM 483 O LEU A 63 -11.955 -22.924 -0.006 1.00 0.00 O
485
+ ATOM 484 CG LEU A 63 -11.484 -25.959 -3.417 1.00 0.00 C
486
+ ATOM 485 CD1 LEU A 63 -12.695 -26.296 -4.281 1.00 0.00 C
487
+ ATOM 486 CD2 LEU A 63 -10.262 -25.679 -4.287 1.00 0.00 C
488
+ ATOM 487 N SER A 64 -10.096 -22.288 -0.989 1.00 0.00 N
489
+ ATOM 488 CA SER A 64 -10.237 -20.910 -0.529 1.00 0.00 C
490
+ ATOM 489 C SER A 64 -10.276 -19.937 -1.701 1.00 0.00 C
491
+ ATOM 490 CB SER A 64 -9.091 -20.540 0.414 1.00 0.00 C
492
+ ATOM 491 O SER A 64 -9.871 -20.279 -2.814 1.00 0.00 O
493
+ ATOM 492 OG SER A 64 -9.113 -21.351 1.576 1.00 0.00 O
494
+ ATOM 493 N ARG A 65 -10.995 -18.859 -1.466 1.00 0.00 N
495
+ ATOM 494 CA ARG A 65 -11.140 -17.790 -2.446 1.00 0.00 C
496
+ ATOM 495 C ARG A 65 -10.307 -16.573 -2.057 1.00 0.00 C
497
+ ATOM 496 CB ARG A 65 -12.610 -17.392 -2.595 1.00 0.00 C
498
+ ATOM 497 O ARG A 65 -10.257 -16.198 -0.884 1.00 0.00 O
499
+ ATOM 498 CG ARG A 65 -13.479 -18.470 -3.223 1.00 0.00 C
500
+ ATOM 499 CD ARG A 65 -14.914 -17.999 -3.412 1.00 0.00 C
501
+ ATOM 500 NE ARG A 65 -15.754 -19.045 -3.987 1.00 0.00 N
502
+ ATOM 501 NH1 ARG A 65 -17.645 -17.728 -4.148 1.00 0.00 N
503
+ ATOM 502 NH2 ARG A 65 -17.703 -19.912 -4.839 1.00 0.00 N
504
+ ATOM 503 CZ ARG A 65 -17.032 -18.893 -4.323 1.00 0.00 C
505
+ ATOM 504 N LEU A 66 -9.407 -16.178 -2.946 1.00 0.00 N
506
+ ATOM 505 CA LEU A 66 -8.688 -14.927 -2.733 1.00 0.00 C
507
+ ATOM 506 C LEU A 66 -9.076 -13.891 -3.783 1.00 0.00 C
508
+ ATOM 507 CB LEU A 66 -7.176 -15.165 -2.768 1.00 0.00 C
509
+ ATOM 508 O LEU A 66 -9.316 -14.236 -4.943 1.00 0.00 O
510
+ ATOM 509 CG LEU A 66 -6.590 -15.970 -1.609 1.00 0.00 C
511
+ ATOM 510 CD1 LEU A 66 -5.167 -16.412 -1.937 1.00 0.00 C
512
+ ATOM 511 CD2 LEU A 66 -6.618 -15.154 -0.321 1.00 0.00 C
513
+ ATOM 512 N PRO A 67 -9.283 -12.656 -3.249 1.00 0.00 N
514
+ ATOM 513 CA PRO A 67 -9.328 -11.599 -4.263 1.00 0.00 C
515
+ ATOM 514 C PRO A 67 -8.049 -11.523 -5.093 1.00 0.00 C
516
+ ATOM 515 CB PRO A 67 -9.519 -10.325 -3.436 1.00 0.00 C
517
+ ATOM 516 O PRO A 67 -6.957 -11.779 -4.578 1.00 0.00 O
518
+ ATOM 517 CG PRO A 67 -9.639 -10.801 -2.024 1.00 0.00 C
519
+ ATOM 518 CD PRO A 67 -9.267 -12.255 -1.978 1.00 0.00 C
520
+ ATOM 519 N PHE A 68 -8.022 -11.551 -6.358 1.00 0.00 N
521
+ ATOM 520 CA PHE A 68 -6.889 -11.513 -7.275 1.00 0.00 C
522
+ ATOM 521 C PHE A 68 -5.726 -10.738 -6.668 1.00 0.00 C
523
+ ATOM 522 CB PHE A 68 -7.298 -10.884 -8.611 1.00 0.00 C
524
+ ATOM 523 O PHE A 68 -4.573 -11.162 -6.765 1.00 0.00 O
525
+ ATOM 524 CG PHE A 68 -6.752 -11.604 -9.815 1.00 0.00 C
526
+ ATOM 525 CD1 PHE A 68 -5.563 -11.197 -10.405 1.00 0.00 C
527
+ ATOM 526 CD2 PHE A 68 -7.429 -12.690 -10.354 1.00 0.00 C
528
+ ATOM 527 CE1 PHE A 68 -5.055 -11.861 -11.519 1.00 0.00 C
529
+ ATOM 528 CE2 PHE A 68 -6.928 -13.360 -11.467 1.00 0.00 C
530
+ ATOM 529 CZ PHE A 68 -5.741 -12.943 -12.048 1.00 0.00 C
531
+ ATOM 530 N GLY A 69 -5.964 -9.465 -6.261 1.00 0.00 N
532
+ ATOM 531 CA GLY A 69 -4.830 -8.708 -5.753 1.00 0.00 C
533
+ ATOM 532 C GLY A 69 -4.044 -9.451 -4.690 1.00 0.00 C
534
+ ATOM 533 O GLY A 69 -2.925 -9.061 -4.351 1.00 0.00 O
535
+ ATOM 534 N MET A 70 -4.650 -10.424 -4.124 1.00 0.00 N
536
+ ATOM 535 CA MET A 70 -3.935 -11.070 -3.026 1.00 0.00 C
537
+ ATOM 536 C MET A 70 -3.265 -12.357 -3.495 1.00 0.00 C
538
+ ATOM 537 CB MET A 70 -4.886 -11.369 -1.865 1.00 0.00 C
539
+ ATOM 538 O MET A 70 -2.515 -12.982 -2.743 1.00 0.00 O
540
+ ATOM 539 CG MET A 70 -5.360 -10.128 -1.127 1.00 0.00 C
541
+ ATOM 540 SD MET A 70 -5.835 -10.482 0.610 1.00 0.00 S
542
+ ATOM 541 CE MET A 70 -7.369 -11.413 0.339 1.00 0.00 C
543
+ ATOM 542 N ALA A 71 -3.503 -12.823 -4.756 1.00 0.00 N
544
+ ATOM 543 CA ALA A 71 -2.899 -14.060 -5.243 1.00 0.00 C
545
+ ATOM 544 C ALA A 71 -1.410 -13.871 -5.523 1.00 0.00 C
546
+ ATOM 545 CB ALA A 71 -3.616 -14.543 -6.502 1.00 0.00 C
547
+ ATOM 546 O ALA A 71 -0.981 -12.789 -5.928 1.00 0.00 O
548
+ ATOM 547 N PRO A 72 -0.489 -14.787 -5.026 1.00 0.00 N
549
+ ATOM 548 CA PRO A 72 0.955 -14.668 -5.242 1.00 0.00 C
550
+ ATOM 549 C PRO A 72 1.340 -14.740 -6.718 1.00 0.00 C
551
+ ATOM 550 CB PRO A 72 1.527 -15.860 -4.470 1.00 0.00 C
552
+ ATOM 551 O PRO A 72 0.792 -15.556 -7.462 1.00 0.00 O
553
+ ATOM 552 CG PRO A 72 0.339 -16.706 -4.140 1.00 0.00 C
554
+ ATOM 553 CD PRO A 72 -0.904 -15.935 -4.480 1.00 0.00 C
555
+ ATOM 554 N GLY A 73 1.705 -13.554 -7.413 1.00 0.00 N
556
+ ATOM 555 CA GLY A 73 2.436 -13.435 -8.664 1.00 0.00 C
557
+ ATOM 556 C GLY A 73 1.601 -12.855 -9.790 1.00 0.00 C
558
+ ATOM 557 O GLY A 73 0.474 -12.407 -9.567 1.00 0.00 O
559
+ ATOM 558 N PRO A 74 2.147 -12.306 -10.940 1.00 0.00 N
560
+ ATOM 559 CA PRO A 74 1.428 -11.740 -12.083 1.00 0.00 C
561
+ ATOM 560 C PRO A 74 0.343 -12.673 -12.619 1.00 0.00 C
562
+ ATOM 561 CB PRO A 74 2.531 -11.530 -13.124 1.00 0.00 C
563
+ ATOM 562 O PRO A 74 0.647 -13.771 -13.092 1.00 0.00 O
564
+ ATOM 563 CG PRO A 74 3.681 -12.349 -12.633 1.00 0.00 C
565
+ ATOM 564 CD PRO A 74 3.418 -12.731 -11.205 1.00 0.00 C
566
+ ATOM 565 N GLY A 75 -0.749 -12.921 -11.903 1.00 0.00 N
567
+ ATOM 566 CA GLY A 75 -1.941 -13.518 -12.483 1.00 0.00 C
568
+ ATOM 567 C GLY A 75 -2.511 -12.712 -13.635 1.00 0.00 C
569
+ ATOM 568 O GLY A 75 -1.950 -11.683 -14.017 1.00 0.00 O
570
+ ATOM 569 N PRO A 76 -3.032 -13.377 -14.742 1.00 0.00 N
571
+ ATOM 570 CA PRO A 76 -3.635 -12.494 -15.743 1.00 0.00 C
572
+ ATOM 571 C PRO A 76 -4.066 -11.149 -15.162 1.00 0.00 C
573
+ ATOM 572 CB PRO A 76 -4.848 -13.291 -16.231 1.00 0.00 C
574
+ ATOM 573 O PRO A 76 -4.481 -11.078 -14.003 1.00 0.00 O
575
+ ATOM 574 CG PRO A 76 -4.950 -14.446 -15.287 1.00 0.00 C
576
+ ATOM 575 CD PRO A 76 -3.728 -14.459 -14.415 1.00 0.00 C
577
+ ATOM 576 N GLN A 77 -3.268 -9.995 -15.529 1.00 0.00 N
578
+ ATOM 577 CA GLN A 77 -3.727 -8.622 -15.350 1.00 0.00 C
579
+ ATOM 578 C GLN A 77 -5.250 -8.542 -15.390 1.00 0.00 C
580
+ ATOM 579 CB GLN A 77 -3.125 -7.711 -16.422 1.00 0.00 C
581
+ ATOM 580 O GLN A 77 -5.900 -9.318 -16.093 1.00 0.00 O
582
+ ATOM 581 CG GLN A 77 -1.635 -7.453 -16.244 1.00 0.00 C
583
+ ATOM 582 CD GLN A 77 -1.298 -5.975 -16.186 1.00 0.00 C
584
+ ATOM 583 NE2 GLN A 77 -0.062 -5.662 -15.812 1.00 0.00 N
585
+ ATOM 584 OE1 GLN A 77 -2.141 -5.120 -16.476 1.00 0.00 O
586
+ ATOM 585 N PRO A 78 -5.880 -8.294 -14.177 1.00 0.00 N
587
+ ATOM 586 CA PRO A 78 -7.317 -8.061 -14.336 1.00 0.00 C
588
+ ATOM 587 C PRO A 78 -7.691 -7.629 -15.752 1.00 0.00 C
589
+ ATOM 588 CB PRO A 78 -7.607 -6.943 -13.331 1.00 0.00 C
590
+ ATOM 589 O PRO A 78 -7.092 -6.698 -16.296 1.00 0.00 O
591
+ ATOM 590 CG PRO A 78 -6.266 -6.543 -12.807 1.00 0.00 C
592
+ ATOM 591 CD PRO A 78 -5.230 -7.452 -13.405 1.00 0.00 C
593
+ ATOM 592 N GLY A 79 -7.588 -8.397 -16.717 1.00 0.00 N
594
+ ATOM 593 CA GLY A 79 -8.491 -7.931 -17.757 1.00 0.00 C
595
+ ATOM 594 C GLY A 79 -9.875 -7.590 -17.238 1.00 0.00 C
596
+ ATOM 595 O GLY A 79 -10.124 -7.655 -16.032 1.00 0.00 O
597
+ ATOM 596 N PRO A 80 -10.512 -6.541 -17.792 1.00 0.00 N
598
+ ATOM 597 CA PRO A 80 -11.880 -6.206 -17.391 1.00 0.00 C
599
+ ATOM 598 C PRO A 80 -12.690 -7.434 -16.977 1.00 0.00 C
600
+ ATOM 599 CB PRO A 80 -12.469 -5.564 -18.649 1.00 0.00 C
601
+ ATOM 600 O PRO A 80 -13.309 -8.083 -17.823 1.00 0.00 O
602
+ ATOM 601 CG PRO A 80 -11.440 -5.787 -19.710 1.00 0.00 C
603
+ ATOM 602 CD PRO A 80 -10.215 -6.375 -19.070 1.00 0.00 C
604
+ ATOM 603 N LEU A 81 -12.042 -8.516 -16.448 1.00 0.00 N
605
+ ATOM 604 CA LEU A 81 -12.884 -9.597 -15.947 1.00 0.00 C
606
+ ATOM 605 C LEU A 81 -13.180 -9.411 -14.462 1.00 0.00 C
607
+ ATOM 606 CB LEU A 81 -12.213 -10.952 -16.180 1.00 0.00 C
608
+ ATOM 607 O LEU A 81 -12.261 -9.241 -13.659 1.00 0.00 O
609
+ ATOM 608 CG LEU A 81 -12.383 -11.564 -17.571 1.00 0.00 C
610
+ ATOM 609 CD1 LEU A 81 -11.162 -12.403 -17.935 1.00 0.00 C
611
+ ATOM 610 CD2 LEU A 81 -13.654 -12.403 -17.635 1.00 0.00 C
612
+ ATOM 611 N ARG A 82 -14.103 -8.557 -14.041 1.00 0.00 N
613
+ ATOM 612 CA ARG A 82 -15.218 -8.632 -13.103 1.00 0.00 C
614
+ ATOM 613 C ARG A 82 -15.099 -9.862 -12.208 1.00 0.00 C
615
+ ATOM 614 CB ARG A 82 -16.553 -8.659 -13.853 1.00 0.00 C
616
+ ATOM 615 O ARG A 82 -14.832 -10.964 -12.691 1.00 0.00 O
617
+ ATOM 616 CG ARG A 82 -17.110 -7.280 -14.166 1.00 0.00 C
618
+ ATOM 617 CD ARG A 82 -18.542 -7.353 -14.679 1.00 0.00 C
619
+ ATOM 618 NE ARG A 82 -19.071 -6.029 -14.990 1.00 0.00 N
620
+ ATOM 619 NH1 ARG A 82 -21.181 -6.779 -15.557 1.00 0.00 N
621
+ ATOM 620 NH2 ARG A 82 -20.690 -4.543 -15.656 1.00 0.00 N
622
+ ATOM 621 CZ ARG A 82 -20.313 -5.786 -15.400 1.00 0.00 C
623
+ ATOM 622 N GLU A 83 -14.062 -9.973 -11.238 1.00 0.00 N
624
+ ATOM 623 CA GLU A 83 -14.068 -10.813 -10.045 1.00 0.00 C
625
+ ATOM 624 C GLU A 83 -13.218 -12.065 -10.247 1.00 0.00 C
626
+ ATOM 625 CB GLU A 83 -15.499 -11.203 -9.669 1.00 0.00 C
627
+ ATOM 626 O GLU A 83 -13.701 -13.070 -10.772 1.00 0.00 O
628
+ ATOM 627 CG GLU A 83 -16.333 -10.046 -9.137 1.00 0.00 C
629
+ ATOM 628 CD GLU A 83 -17.684 -10.480 -8.592 1.00 0.00 C
630
+ ATOM 629 OE1 GLU A 83 -17.996 -11.692 -8.639 1.00 0.00 O
631
+ ATOM 630 OE2 GLU A 83 -18.436 -9.602 -8.115 1.00 0.00 O
632
+ ATOM 631 N SER A 84 -12.143 -12.065 -10.945 1.00 0.00 N
633
+ ATOM 632 CA SER A 84 -11.323 -13.261 -11.112 1.00 0.00 C
634
+ ATOM 633 C SER A 84 -10.787 -13.755 -9.772 1.00 0.00 C
635
+ ATOM 634 CB SER A 84 -10.160 -12.985 -12.065 1.00 0.00 C
636
+ ATOM 635 O SER A 84 -10.285 -12.965 -8.970 1.00 0.00 O
637
+ ATOM 636 OG SER A 84 -9.454 -11.819 -11.675 1.00 0.00 O
638
+ ATOM 637 N ILE A 85 -11.745 -14.287 -8.923 1.00 0.00 N
639
+ ATOM 638 CA ILE A 85 -11.470 -15.084 -7.733 1.00 0.00 C
640
+ ATOM 639 C ILE A 85 -10.464 -16.184 -8.070 1.00 0.00 C
641
+ ATOM 640 CB ILE A 85 -12.764 -15.700 -7.154 1.00 0.00 C
642
+ ATOM 641 O ILE A 85 -10.548 -16.805 -9.132 1.00 0.00 O
643
+ ATOM 642 CG1 ILE A 85 -13.770 -14.598 -6.807 1.00 0.00 C
644
+ ATOM 643 CG2 ILE A 85 -12.449 -16.562 -5.928 1.00 0.00 C
645
+ ATOM 644 CD1 ILE A 85 -15.135 -15.119 -6.377 1.00 0.00 C
646
+ ATOM 645 N VAL A 86 -9.299 -16.074 -7.376 1.00 0.00 N
647
+ ATOM 646 CA VAL A 86 -8.354 -17.185 -7.357 1.00 0.00 C
648
+ ATOM 647 C VAL A 86 -8.815 -18.238 -6.352 1.00 0.00 C
649
+ ATOM 648 CB VAL A 86 -6.925 -16.709 -7.012 1.00 0.00 C
650
+ ATOM 649 O VAL A 86 -9.154 -17.912 -5.212 1.00 0.00 O
651
+ ATOM 650 CG1 VAL A 86 -5.951 -17.886 -7.001 1.00 0.00 C
652
+ ATOM 651 CG2 VAL A 86 -6.466 -15.640 -8.003 1.00 0.00 C
653
+ ATOM 652 N CYS A 87 -9.380 -19.349 -6.861 1.00 0.00 N
654
+ ATOM 653 CA CYS A 87 -9.520 -20.481 -5.952 1.00 0.00 C
655
+ ATOM 654 C CYS A 87 -8.193 -21.211 -5.780 1.00 0.00 C
656
+ ATOM 655 CB CYS A 87 -10.583 -21.452 -6.465 1.00 0.00 C
657
+ ATOM 656 O CYS A 87 -7.377 -21.249 -6.703 1.00 0.00 O
658
+ ATOM 657 SG CYS A 87 -12.240 -20.738 -6.552 1.00 0.00 S
659
+ ATOM 658 N TYR A 88 -7.935 -21.462 -4.576 1.00 0.00 N
660
+ ATOM 659 CA TYR A 88 -6.684 -22.180 -4.365 1.00 0.00 C
661
+ ATOM 660 C TYR A 88 -6.833 -23.229 -3.269 1.00 0.00 C
662
+ ATOM 661 CB TYR A 88 -5.559 -21.205 -4.004 1.00 0.00 C
663
+ ATOM 662 O TYR A 88 -7.791 -23.192 -2.493 1.00 0.00 O
664
+ ATOM 663 CG TYR A 88 -5.682 -20.623 -2.617 1.00 0.00 C
665
+ ATOM 664 CD1 TYR A 88 -6.522 -19.540 -2.368 1.00 0.00 C
666
+ ATOM 665 CD2 TYR A 88 -4.959 -21.153 -1.554 1.00 0.00 C
667
+ ATOM 666 CE1 TYR A 88 -6.637 -18.999 -1.091 1.00 0.00 C
668
+ ATOM 667 CE2 TYR A 88 -5.066 -20.619 -0.274 1.00 0.00 C
669
+ ATOM 668 OH TYR A 88 -6.017 -19.013 1.212 1.00 0.00 O
670
+ ATOM 669 CZ TYR A 88 -5.907 -19.544 -0.053 1.00 0.00 C
671
+ ATOM 670 N PHE A 89 -6.043 -24.158 -3.279 1.00 0.00 N
672
+ ATOM 671 CA PHE A 89 -5.797 -25.069 -2.168 1.00 0.00 C
673
+ ATOM 672 C PHE A 89 -4.311 -25.379 -2.040 1.00 0.00 C
674
+ ATOM 673 CB PHE A 89 -6.591 -26.367 -2.348 1.00 0.00 C
675
+ ATOM 674 O PHE A 89 -3.544 -25.166 -2.982 1.00 0.00 O
676
+ ATOM 675 CG PHE A 89 -6.180 -27.166 -3.556 1.00 0.00 C
677
+ ATOM 676 CD1 PHE A 89 -6.740 -26.907 -4.801 1.00 0.00 C
678
+ ATOM 677 CD2 PHE A 89 -5.235 -28.177 -3.445 1.00 0.00 C
679
+ ATOM 678 CE1 PHE A 89 -6.362 -27.645 -5.920 1.00 0.00 C
680
+ ATOM 679 CE2 PHE A 89 -4.853 -28.918 -4.559 1.00 0.00 C
681
+ ATOM 680 CZ PHE A 89 -5.419 -28.651 -5.796 1.00 0.00 C
682
+ ATOM 681 N MET A 90 -3.990 -25.789 -0.887 1.00 0.00 N
683
+ ATOM 682 CA MET A 90 -2.595 -26.094 -0.583 1.00 0.00 C
684
+ ATOM 683 C MET A 90 -2.410 -27.584 -0.315 1.00 0.00 C
685
+ ATOM 684 CB MET A 90 -2.116 -25.282 0.621 1.00 0.00 C
686
+ ATOM 685 O MET A 90 -3.277 -28.223 0.285 1.00 0.00 O
687
+ ATOM 686 CG MET A 90 -2.106 -23.781 0.384 1.00 0.00 C
688
+ ATOM 687 SD MET A 90 -1.391 -22.851 1.795 1.00 0.00 S
689
+ ATOM 688 CE MET A 90 -2.759 -22.971 2.982 1.00 0.00 C
690
+ ATOM 689 N VAL A 91 -1.324 -28.064 -0.799 1.00 0.00 N
691
+ ATOM 690 CA VAL A 91 -0.927 -29.448 -0.558 1.00 0.00 C
692
+ ATOM 691 C VAL A 91 0.344 -29.480 0.290 1.00 0.00 C
693
+ ATOM 692 CB VAL A 91 -0.702 -30.212 -1.883 1.00 0.00 C
694
+ ATOM 693 O VAL A 91 1.381 -28.952 -0.114 1.00 0.00 O
695
+ ATOM 694 CG1 VAL A 91 -0.476 -31.698 -1.617 1.00 0.00 C
696
+ ATOM 695 CG2 VAL A 91 -1.889 -30.008 -2.823 1.00 0.00 C
697
+ ATOM 696 N PHE A 92 0.186 -29.977 1.453 1.00 0.00 N
698
+ ATOM 697 CA PHE A 92 1.342 -30.133 2.329 1.00 0.00 C
699
+ ATOM 698 C PHE A 92 2.046 -31.458 2.064 1.00 0.00 C
700
+ ATOM 699 CB PHE A 92 0.920 -30.047 3.800 1.00 0.00 C
701
+ ATOM 700 O PHE A 92 1.411 -32.514 2.056 1.00 0.00 O
702
+ ATOM 701 CG PHE A 92 0.358 -28.708 4.192 1.00 0.00 C
703
+ ATOM 702 CD1 PHE A 92 1.172 -27.737 4.763 1.00 0.00 C
704
+ ATOM 703 CD2 PHE A 92 -0.985 -28.418 3.989 1.00 0.00 C
705
+ ATOM 704 CE1 PHE A 92 0.655 -26.497 5.129 1.00 0.00 C
706
+ ATOM 705 CE2 PHE A 92 -1.510 -27.182 4.351 1.00 0.00 C
707
+ ATOM 706 CZ PHE A 92 -0.688 -26.222 4.921 1.00 0.00 C
708
+ ATOM 707 N LEU A 93 3.318 -31.304 1.831 1.00 0.00 N
709
+ ATOM 708 CA LEU A 93 4.131 -32.461 1.470 1.00 0.00 C
710
+ ATOM 709 C LEU A 93 5.407 -32.511 2.303 1.00 0.00 C
711
+ ATOM 710 CB LEU A 93 4.481 -32.427 -0.020 1.00 0.00 C
712
+ ATOM 711 O LEU A 93 5.837 -31.492 2.848 1.00 0.00 O
713
+ ATOM 712 CG LEU A 93 3.307 -32.534 -0.995 1.00 0.00 C
714
+ ATOM 713 CD1 LEU A 93 3.703 -31.989 -2.363 1.00 0.00 C
715
+ ATOM 714 CD2 LEU A 93 2.833 -33.979 -1.105 1.00 0.00 C
716
+ ATOM 715 N GLN A 94 6.007 -33.706 2.322 1.00 0.00 N
717
+ ATOM 716 CA GLN A 94 7.096 -33.958 3.260 1.00 0.00 C
718
+ ATOM 717 C GLN A 94 8.431 -33.485 2.692 1.00 0.00 C
719
+ ATOM 718 CB GLN A 94 7.172 -35.444 3.611 1.00 0.00 C
720
+ ATOM 719 O GLN A 94 9.341 -33.128 3.445 1.00 0.00 O
721
+ ATOM 720 CG GLN A 94 6.038 -35.923 4.508 1.00 0.00 C
722
+ ATOM 721 CD GLN A 94 6.159 -37.390 4.875 1.00 0.00 C
723
+ ATOM 722 NE2 GLN A 94 5.413 -37.811 5.891 1.00 0.00 N
724
+ ATOM 723 OE1 GLN A 94 6.917 -38.139 4.251 1.00 0.00 O
725
+ ATOM 724 N THR A 95 8.569 -33.492 1.425 1.00 0.00 N
726
+ ATOM 725 CA THR A 95 9.858 -33.131 0.846 1.00 0.00 C
727
+ ATOM 726 C THR A 95 9.682 -32.095 -0.261 1.00 0.00 C
728
+ ATOM 727 CB THR A 95 10.584 -34.367 0.284 1.00 0.00 C
729
+ ATOM 728 O THR A 95 8.625 -32.027 -0.892 1.00 0.00 O
730
+ ATOM 729 CG2 THR A 95 10.682 -35.470 1.333 1.00 0.00 C
731
+ ATOM 730 OG1 THR A 95 9.863 -34.864 -0.850 1.00 0.00 O
732
+ ATOM 731 N HIS A 96 10.709 -31.162 -0.459 1.00 0.00 N
733
+ ATOM 732 CA HIS A 96 10.741 -30.183 -1.540 1.00 0.00 C
734
+ ATOM 733 C HIS A 96 10.581 -30.859 -2.899 1.00 0.00 C
735
+ ATOM 734 CB HIS A 96 12.044 -29.383 -1.502 1.00 0.00 C
736
+ ATOM 735 O HIS A 96 9.823 -30.383 -3.748 1.00 0.00 O
737
+ ATOM 736 CG HIS A 96 12.163 -28.378 -2.603 1.00 0.00 C
738
+ ATOM 737 CD2 HIS A 96 11.555 -27.182 -2.784 1.00 0.00 C
739
+ ATOM 738 ND1 HIS A 96 12.990 -28.560 -3.689 1.00 0.00 N
740
+ ATOM 739 CE1 HIS A 96 12.886 -27.515 -4.494 1.00 0.00 C
741
+ ATOM 740 NE2 HIS A 96 12.023 -26.664 -3.967 1.00 0.00 N
742
+ ATOM 741 N ILE A 97 11.239 -31.933 -3.063 1.00 0.00 N
743
+ ATOM 742 CA ILE A 97 11.264 -32.593 -4.364 1.00 0.00 C
744
+ ATOM 743 C ILE A 97 9.868 -33.109 -4.707 1.00 0.00 C
745
+ ATOM 744 CB ILE A 97 12.286 -33.752 -4.391 1.00 0.00 C
746
+ ATOM 745 O ILE A 97 9.413 -32.978 -5.846 1.00 0.00 O
747
+ ATOM 746 CG1 ILE A 97 13.715 -33.206 -4.306 1.00 0.00 C
748
+ ATOM 747 CG2 ILE A 97 12.099 -34.607 -5.648 1.00 0.00 C
749
+ ATOM 748 CD1 ILE A 97 14.776 -34.278 -4.098 1.00 0.00 C
750
+ ATOM 749 N PHE A 98 9.209 -33.645 -3.685 1.00 0.00 N
751
+ ATOM 750 CA PHE A 98 7.855 -34.119 -3.947 1.00 0.00 C
752
+ ATOM 751 C PHE A 98 6.946 -32.965 -4.352 1.00 0.00 C
753
+ ATOM 752 CB PHE A 98 7.286 -34.828 -2.715 1.00 0.00 C
754
+ ATOM 753 O PHE A 98 6.117 -33.108 -5.253 1.00 0.00 O
755
+ ATOM 754 CG PHE A 98 6.239 -35.861 -3.038 1.00 0.00 C
756
+ ATOM 755 CD1 PHE A 98 6.113 -36.361 -4.328 1.00 0.00 C
757
+ ATOM 756 CD2 PHE A 98 5.382 -36.331 -2.052 1.00 0.00 C
758
+ ATOM 757 CE1 PHE A 98 5.146 -37.317 -4.631 1.00 0.00 C
759
+ ATOM 758 CE2 PHE A 98 4.414 -37.286 -2.346 1.00 0.00 C
760
+ ATOM 759 CZ PHE A 98 4.297 -37.777 -3.636 1.00 0.00 C
761
+ ATOM 760 N ALA A 99 7.155 -31.811 -3.685 1.00 0.00 N
762
+ ATOM 761 CA ALA A 99 6.353 -30.637 -4.021 1.00 0.00 C
763
+ ATOM 762 C ALA A 99 6.618 -30.186 -5.455 1.00 0.00 C
764
+ ATOM 763 CB ALA A 99 6.643 -29.497 -3.047 1.00 0.00 C
765
+ ATOM 764 O ALA A 99 5.687 -29.816 -6.177 1.00 0.00 O
766
+ ATOM 765 N GLU A 100 7.889 -30.257 -5.922 1.00 0.00 N
767
+ ATOM 766 CA GLU A 100 8.247 -29.853 -7.279 1.00 0.00 C
768
+ ATOM 767 C GLU A 100 7.706 -30.841 -8.309 1.00 0.00 C
769
+ ATOM 768 CB GLU A 100 9.767 -29.727 -7.419 1.00 0.00 C
770
+ ATOM 769 O GLU A 100 7.241 -30.439 -9.377 1.00 0.00 O
771
+ ATOM 770 CG GLU A 100 10.346 -28.491 -6.745 1.00 0.00 C
772
+ ATOM 771 CD GLU A 100 9.932 -27.191 -7.417 1.00 0.00 C
773
+ ATOM 772 OE1 GLU A 100 9.541 -27.220 -8.606 1.00 0.00 O
774
+ ATOM 773 OE2 GLU A 100 10.001 -26.135 -6.750 1.00 0.00 O
775
+ ATOM 774 N VAL A 101 7.723 -32.088 -7.917 1.00 0.00 N
776
+ ATOM 775 CA VAL A 101 7.205 -33.114 -8.816 1.00 0.00 C
777
+ ATOM 776 C VAL A 101 5.694 -32.952 -8.969 1.00 0.00 C
778
+ ATOM 777 CB VAL A 101 7.539 -34.535 -8.308 1.00 0.00 C
779
+ ATOM 778 O VAL A 101 5.161 -33.060 -10.075 1.00 0.00 O
780
+ ATOM 779 CG1 VAL A 101 6.777 -35.589 -9.110 1.00 0.00 C
781
+ ATOM 780 CG2 VAL A 101 9.044 -34.787 -8.383 1.00 0.00 C
782
+ ATOM 781 N LEU A 102 5.060 -32.703 -7.876 1.00 0.00 N
783
+ ATOM 782 CA LEU A 102 3.619 -32.486 -7.929 1.00 0.00 C
784
+ ATOM 783 C LEU A 102 3.284 -31.274 -8.792 1.00 0.00 C
785
+ ATOM 784 CB LEU A 102 3.053 -32.294 -6.520 1.00 0.00 C
786
+ ATOM 785 O LEU A 102 2.349 -31.317 -9.595 1.00 0.00 O
787
+ ATOM 786 CG LEU A 102 1.553 -32.008 -6.425 1.00 0.00 C
788
+ ATOM 787 CD1 LEU A 102 0.754 -33.162 -7.020 1.00 0.00 C
789
+ ATOM 788 CD2 LEU A 102 1.147 -31.762 -4.975 1.00 0.00 C
790
+ ATOM 789 N LYS A 103 4.023 -30.178 -8.547 1.00 0.00 N
791
+ ATOM 790 CA LYS A 103 3.846 -28.968 -9.343 1.00 0.00 C
792
+ ATOM 791 C LYS A 103 3.919 -29.276 -10.836 1.00 0.00 C
793
+ ATOM 792 CB LYS A 103 4.899 -27.923 -8.972 1.00 0.00 C
794
+ ATOM 793 O LYS A 103 3.044 -28.868 -11.603 1.00 0.00 O
795
+ ATOM 794 CG LYS A 103 4.948 -26.730 -9.916 1.00 0.00 C
796
+ ATOM 795 CD LYS A 103 6.075 -25.773 -9.551 1.00 0.00 C
797
+ ATOM 796 CE LYS A 103 6.283 -24.717 -10.627 1.00 0.00 C
798
+ ATOM 797 NZ LYS A 103 7.396 -23.783 -10.279 1.00 0.00 N
799
+ ATOM 798 N ASP A 104 4.938 -30.024 -11.254 1.00 0.00 N
800
+ ATOM 799 CA ASP A 104 5.111 -30.372 -12.661 1.00 0.00 C
801
+ ATOM 800 C ASP A 104 4.000 -31.305 -13.136 1.00 0.00 C
802
+ ATOM 801 CB ASP A 104 6.478 -31.022 -12.888 1.00 0.00 C
803
+ ATOM 802 O ASP A 104 3.495 -31.158 -14.252 1.00 0.00 O
804
+ ATOM 803 CG ASP A 104 7.631 -30.044 -12.748 1.00 0.00 C
805
+ ATOM 804 OD1 ASP A 104 7.405 -28.818 -12.840 1.00 0.00 O
806
+ ATOM 805 OD2 ASP A 104 8.776 -30.504 -12.549 1.00 0.00 O
807
+ ATOM 806 N ALA A 105 3.632 -32.235 -12.276 1.00 0.00 N
808
+ ATOM 807 CA ALA A 105 2.587 -33.196 -12.622 1.00 0.00 C
809
+ ATOM 808 C ALA A 105 1.250 -32.496 -12.840 1.00 0.00 C
810
+ ATOM 809 CB ALA A 105 2.460 -34.257 -11.532 1.00 0.00 C
811
+ ATOM 810 O ALA A 105 0.533 -32.797 -13.797 1.00 0.00 O
812
+ ATOM 811 N ILE A 106 0.869 -31.572 -11.925 1.00 0.00 N
813
+ ATOM 812 CA ILE A 106 -0.393 -30.848 -12.040 1.00 0.00 C
814
+ ATOM 813 C ILE A 106 -0.381 -29.991 -13.303 1.00 0.00 C
815
+ ATOM 814 CB ILE A 106 -0.657 -29.969 -10.797 1.00 0.00 C
816
+ ATOM 815 O ILE A 106 -1.369 -29.946 -14.041 1.00 0.00 O
817
+ ATOM 816 CG1 ILE A 106 -1.007 -30.845 -9.589 1.00 0.00 C
818
+ ATOM 817 CG2 ILE A 106 -1.769 -28.955 -11.080 1.00 0.00 C
819
+ ATOM 818 CD1 ILE A 106 -1.160 -30.070 -8.287 1.00 0.00 C
820
+ ATOM 819 N LYS A 107 0.766 -29.315 -13.589 1.00 0.00 N
821
+ ATOM 820 CA LYS A 107 0.901 -28.494 -14.789 1.00 0.00 C
822
+ ATOM 821 C LYS A 107 0.720 -29.332 -16.051 1.00 0.00 C
823
+ ATOM 822 CB LYS A 107 2.263 -27.797 -14.812 1.00 0.00 C
824
+ ATOM 823 O LYS A 107 0.023 -28.922 -16.980 1.00 0.00 O
825
+ ATOM 824 CG LYS A 107 2.342 -26.565 -13.924 1.00 0.00 C
826
+ ATOM 825 CD LYS A 107 3.698 -25.881 -14.039 1.00 0.00 C
827
+ ATOM 826 CE LYS A 107 3.759 -24.614 -13.196 1.00 0.00 C
828
+ ATOM 827 NZ LYS A 107 5.101 -23.961 -13.273 1.00 0.00 N
829
+ ATOM 828 N ASP A 108 1.362 -30.477 -16.042 1.00 0.00 N
830
+ ATOM 829 CA ASP A 108 1.282 -31.363 -17.199 1.00 0.00 C
831
+ ATOM 830 C ASP A 108 -0.137 -31.894 -17.387 1.00 0.00 C
832
+ ATOM 831 CB ASP A 108 2.265 -32.527 -17.053 1.00 0.00 C
833
+ ATOM 832 O ASP A 108 -0.612 -32.025 -18.518 1.00 0.00 O
834
+ ATOM 833 CG ASP A 108 3.712 -32.109 -17.241 1.00 0.00 C
835
+ ATOM 834 OD1 ASP A 108 3.964 -30.980 -17.717 1.00 0.00 O
836
+ ATOM 835 OD2 ASP A 108 4.609 -32.915 -16.914 1.00 0.00 O
837
+ ATOM 836 N LEU A 109 -0.808 -32.183 -16.299 1.00 0.00 N
838
+ ATOM 837 CA LEU A 109 -2.158 -32.732 -16.338 1.00 0.00 C
839
+ ATOM 838 C LEU A 109 -3.140 -31.721 -16.920 1.00 0.00 C
840
+ ATOM 839 CB LEU A 109 -2.608 -33.149 -14.935 1.00 0.00 C
841
+ ATOM 840 O LEU A 109 -3.976 -32.072 -17.757 1.00 0.00 O
842
+ ATOM 841 CG LEU A 109 -3.962 -33.853 -14.838 1.00 0.00 C
843
+ ATOM 842 CD1 LEU A 109 -3.859 -35.274 -15.384 1.00 0.00 C
844
+ ATOM 843 CD2 LEU A 109 -4.458 -33.864 -13.397 1.00 0.00 C
845
+ ATOM 844 N VAL A 110 -3.079 -30.480 -16.474 1.00 0.00 N
846
+ ATOM 845 CA VAL A 110 -4.044 -29.452 -16.851 1.00 0.00 C
847
+ ATOM 846 C VAL A 110 -3.765 -28.978 -18.275 1.00 0.00 C
848
+ ATOM 847 CB VAL A 110 -4.008 -28.255 -15.874 1.00 0.00 C
849
+ ATOM 848 O VAL A 110 -4.682 -28.570 -18.991 1.00 0.00 O
850
+ ATOM 849 CG1 VAL A 110 -5.020 -27.189 -16.289 1.00 0.00 C
851
+ ATOM 850 CG2 VAL A 110 -4.276 -28.725 -14.446 1.00 0.00 C
852
+ ATOM 851 N MET A 111 -2.547 -29.007 -18.777 1.00 0.00 N
853
+ ATOM 852 CA MET A 111 -2.181 -28.576 -20.123 1.00 0.00 C
854
+ ATOM 853 C MET A 111 -2.531 -29.646 -21.151 1.00 0.00 C
855
+ ATOM 854 CB MET A 111 -0.689 -28.248 -20.196 1.00 0.00 C
856
+ ATOM 855 O MET A 111 -2.594 -29.366 -22.349 1.00 0.00 O
857
+ ATOM 856 CG MET A 111 -0.288 -27.028 -19.382 1.00 0.00 C
858
+ ATOM 857 SD MET A 111 -0.928 -25.465 -20.097 1.00 0.00 S
859
+ ATOM 858 CE MET A 111 0.100 -25.351 -21.588 1.00 0.00 C
860
+ ATOM 859 N THR A 112 -2.726 -30.897 -20.843 1.00 0.00 N
861
+ ATOM 860 CA THR A 112 -3.042 -31.937 -21.815 1.00 0.00 C
862
+ ATOM 861 C THR A 112 -4.522 -31.899 -22.185 1.00 0.00 C
863
+ ATOM 862 CB THR A 112 -2.680 -33.334 -21.277 1.00 0.00 C
864
+ ATOM 863 O THR A 112 -4.934 -32.498 -23.181 1.00 0.00 O
865
+ ATOM 864 CG2 THR A 112 -1.171 -33.554 -21.289 1.00 0.00 C
866
+ ATOM 865 OG1 THR A 112 -3.161 -33.460 -19.933 1.00 0.00 O
867
+ ATOM 866 N LYS A 113 -5.322 -30.992 -21.586 1.00 0.00 N
868
+ ATOM 867 CA LYS A 113 -6.751 -30.958 -21.883 1.00 0.00 C
869
+ ATOM 868 C LYS A 113 -7.096 -29.777 -22.787 1.00 0.00 C
870
+ ATOM 869 CB LYS A 113 -7.567 -30.887 -20.593 1.00 0.00 C
871
+ ATOM 870 O LYS A 113 -6.364 -28.787 -22.830 1.00 0.00 O
872
+ ATOM 871 CG LYS A 113 -7.498 -32.149 -19.746 1.00 0.00 C
873
+ ATOM 872 CD LYS A 113 -8.619 -32.194 -18.715 1.00 0.00 C
874
+ ATOM 873 CE LYS A 113 -8.501 -33.414 -17.813 1.00 0.00 C
875
+ ATOM 874 NZ LYS A 113 -9.596 -33.458 -16.797 1.00 0.00 N
876
+ ATOM 875 N PRO A 114 -7.829 -30.010 -24.025 1.00 0.00 N
877
+ ATOM 876 CA PRO A 114 -8.089 -29.165 -25.192 1.00 0.00 C
878
+ ATOM 877 C PRO A 114 -8.713 -27.821 -24.821 1.00 0.00 C
879
+ ATOM 878 CB PRO A 114 -9.058 -30.004 -26.028 1.00 0.00 C
880
+ ATOM 879 O PRO A 114 -9.767 -27.783 -24.182 1.00 0.00 O
881
+ ATOM 880 CG PRO A 114 -9.385 -31.180 -25.166 1.00 0.00 C
882
+ ATOM 881 CD PRO A 114 -8.536 -31.116 -23.929 1.00 0.00 C
883
+ ATOM 882 N ALA A 115 -7.837 -26.866 -23.960 1.00 0.00 N
884
+ ATOM 883 CA ALA A 115 -7.735 -25.442 -23.651 1.00 0.00 C
885
+ ATOM 884 C ALA A 115 -8.033 -25.177 -22.178 1.00 0.00 C
886
+ ATOM 885 CB ALA A 115 -8.684 -24.636 -24.536 1.00 0.00 C
887
+ ATOM 886 O ALA A 115 -9.007 -25.699 -21.632 1.00 0.00 O
888
+ ATOM 887 N PRO A 116 -7.034 -24.933 -21.301 1.00 0.00 N
889
+ ATOM 888 CA PRO A 116 -7.316 -24.593 -19.904 1.00 0.00 C
890
+ ATOM 889 C PRO A 116 -8.323 -23.454 -19.766 1.00 0.00 C
891
+ ATOM 890 CB PRO A 116 -5.946 -24.181 -19.358 1.00 0.00 C
892
+ ATOM 891 O PRO A 116 -8.203 -22.434 -20.448 1.00 0.00 O
893
+ ATOM 892 CG PRO A 116 -5.064 -24.099 -20.562 1.00 0.00 C
894
+ ATOM 893 CD PRO A 116 -5.811 -24.655 -21.740 1.00 0.00 C
895
+ ATOM 894 N THR A 117 -9.653 -23.713 -19.828 1.00 0.00 N
896
+ ATOM 895 CA THR A 117 -10.486 -22.613 -19.354 1.00 0.00 C
897
+ ATOM 896 C THR A 117 -9.853 -21.939 -18.140 1.00 0.00 C
898
+ ATOM 897 CB THR A 117 -11.902 -23.100 -18.993 1.00 0.00 C
899
+ ATOM 898 O THR A 117 -10.189 -20.800 -17.810 1.00 0.00 O
900
+ ATOM 899 CG2 THR A 117 -12.739 -23.335 -20.247 1.00 0.00 C
901
+ ATOM 900 OG1 THR A 117 -11.807 -24.327 -18.259 1.00 0.00 O
902
+ ATOM 901 N CYS A 118 -8.702 -22.426 -17.688 1.00 0.00 N
903
+ ATOM 902 CA CYS A 118 -8.195 -21.873 -16.436 1.00 0.00 C
904
+ ATOM 903 C CYS A 118 -6.671 -21.890 -16.411 1.00 0.00 C
905
+ ATOM 904 CB CYS A 118 -8.744 -22.655 -15.243 1.00 0.00 C
906
+ ATOM 905 O CYS A 118 -6.044 -22.709 -17.084 1.00 0.00 O
907
+ ATOM 906 SG CYS A 118 -8.316 -24.411 -15.266 1.00 0.00 S
908
+ ATOM 907 N ASN A 119 -6.099 -20.729 -16.032 1.00 0.00 N
909
+ ATOM 908 CA ASN A 119 -4.671 -20.625 -15.750 1.00 0.00 C
910
+ ATOM 909 C ASN A 119 -4.333 -21.162 -14.362 1.00 0.00 C
911
+ ATOM 910 CB ASN A 119 -4.199 -19.177 -15.889 1.00 0.00 C
912
+ ATOM 911 O ASN A 119 -4.898 -20.711 -13.364 1.00 0.00 O
913
+ ATOM 912 CG ASN A 119 -4.070 -18.740 -17.335 1.00 0.00 C
914
+ ATOM 913 ND2 ASN A 119 -4.206 -17.441 -17.576 1.00 0.00 N
915
+ ATOM 914 OD1 ASN A 119 -3.853 -19.563 -18.228 1.00 0.00 O
916
+ ATOM 915 N ILE A 120 -3.788 -22.348 -14.286 1.00 0.00 N
917
+ ATOM 916 CA ILE A 120 -3.374 -22.931 -13.015 1.00 0.00 C
918
+ ATOM 917 C ILE A 120 -1.920 -22.562 -12.727 1.00 0.00 C
919
+ ATOM 918 CB ILE A 120 -3.548 -24.466 -13.013 1.00 0.00 C
920
+ ATOM 919 O ILE A 120 -1.066 -22.642 -13.613 1.00 0.00 O
921
+ ATOM 920 CG1 ILE A 120 -5.026 -24.836 -13.182 1.00 0.00 C
922
+ ATOM 921 CG2 ILE A 120 -2.973 -25.074 -11.731 1.00 0.00 C
923
+ ATOM 922 CD1 ILE A 120 -5.274 -26.327 -13.368 1.00 0.00 C
924
+ ATOM 923 N ARG A 121 -1.708 -22.044 -11.674 1.00 0.00 N
925
+ ATOM 924 CA ARG A 121 -0.366 -21.785 -11.165 1.00 0.00 C
926
+ ATOM 925 C ARG A 121 -0.088 -22.608 -9.911 1.00 0.00 C
927
+ ATOM 926 CB ARG A 121 -0.181 -20.296 -10.866 1.00 0.00 C
928
+ ATOM 927 O ARG A 121 -0.934 -22.691 -9.018 1.00 0.00 O
929
+ ATOM 928 CG ARG A 121 1.240 -19.916 -10.482 1.00 0.00 C
930
+ ATOM 929 CD ARG A 121 1.392 -18.412 -10.302 1.00 0.00 C
931
+ ATOM 930 NE ARG A 121 2.729 -18.059 -9.831 1.00 0.00 N
932
+ ATOM 931 NH1 ARG A 121 2.418 -15.777 -10.023 1.00 0.00 N
933
+ ATOM 932 NH2 ARG A 121 4.418 -16.607 -9.272 1.00 0.00 N
934
+ ATOM 933 CZ ARG A 121 3.184 -16.815 -9.710 1.00 0.00 C
935
+ ATOM 934 N VAL A 122 1.005 -23.215 -9.911 1.00 0.00 N
936
+ ATOM 935 CA VAL A 122 1.420 -23.984 -8.742 1.00 0.00 C
937
+ ATOM 936 C VAL A 122 2.714 -23.406 -8.175 1.00 0.00 C
938
+ ATOM 937 CB VAL A 122 1.609 -25.479 -9.084 1.00 0.00 C
939
+ ATOM 938 O VAL A 122 3.675 -23.179 -8.913 1.00 0.00 O
940
+ ATOM 939 CG1 VAL A 122 1.912 -26.287 -7.824 1.00 0.00 C
941
+ ATOM 940 CG2 VAL A 122 0.367 -26.025 -9.787 1.00 0.00 C
942
+ ATOM 941 N THR A 123 2.672 -23.011 -6.958 1.00 0.00 N
943
+ ATOM 942 CA THR A 123 3.859 -22.504 -6.278 1.00 0.00 C
944
+ ATOM 943 C THR A 123 4.328 -23.482 -5.206 1.00 0.00 C
945
+ ATOM 944 CB THR A 123 3.592 -21.128 -5.639 1.00 0.00 C
946
+ ATOM 945 O THR A 123 3.521 -24.214 -4.630 1.00 0.00 O
947
+ ATOM 946 CG2 THR A 123 3.189 -20.101 -6.693 1.00 0.00 C
948
+ ATOM 947 OG1 THR A 123 2.536 -21.250 -4.680 1.00 0.00 O
949
+ ATOM 948 N VAL A 124 5.653 -23.626 -5.060 1.00 0.00 N
950
+ ATOM 949 CA VAL A 124 6.219 -24.496 -4.036 1.00 0.00 C
951
+ ATOM 950 C VAL A 124 7.023 -23.665 -3.038 1.00 0.00 C
952
+ ATOM 951 CB VAL A 124 7.112 -25.595 -4.654 1.00 0.00 C
953
+ ATOM 952 O VAL A 124 7.828 -22.819 -3.432 1.00 0.00 O
954
+ ATOM 953 CG1 VAL A 124 7.809 -26.403 -3.561 1.00 0.00 C
955
+ ATOM 954 CG2 VAL A 124 6.282 -26.511 -5.553 1.00 0.00 C
956
+ ATOM 955 N CYS A 125 6.744 -23.811 -1.853 1.00 0.00 N
957
+ ATOM 956 CA CYS A 125 7.472 -23.077 -0.824 1.00 0.00 C
958
+ ATOM 957 C CYS A 125 7.685 -23.940 0.415 1.00 0.00 C
959
+ ATOM 958 CB CYS A 125 6.723 -21.799 -0.444 1.00 0.00 C
960
+ ATOM 959 O CYS A 125 6.999 -24.947 0.600 1.00 0.00 O
961
+ ATOM 960 SG CYS A 125 5.074 -22.096 0.230 1.00 0.00 S
962
+ ATOM 961 N SER A 126 8.776 -23.652 1.219 1.00 0.00 N
963
+ ATOM 962 CA SER A 126 8.984 -24.253 2.532 1.00 0.00 C
964
+ ATOM 963 C SER A 126 8.037 -23.659 3.570 1.00 0.00 C
965
+ ATOM 964 CB SER A 126 10.433 -24.064 2.985 1.00 0.00 C
966
+ ATOM 965 O SER A 126 7.766 -22.457 3.553 1.00 0.00 O
967
+ ATOM 966 OG SER A 126 10.518 -23.076 3.996 1.00 0.00 O
968
+ ATOM 967 N PHE A 127 7.284 -24.533 4.241 1.00 0.00 N
969
+ ATOM 968 CA PHE A 127 6.480 -23.981 5.325 1.00 0.00 C
970
+ ATOM 969 C PHE A 127 7.353 -23.213 6.310 1.00 0.00 C
971
+ ATOM 970 CB PHE A 127 5.720 -25.095 6.053 1.00 0.00 C
972
+ ATOM 971 O PHE A 127 6.924 -22.202 6.871 1.00 0.00 O
973
+ ATOM 972 CG PHE A 127 4.601 -24.595 6.927 1.00 0.00 C
974
+ ATOM 973 CD1 PHE A 127 3.420 -24.127 6.367 1.00 0.00 C
975
+ ATOM 974 CD2 PHE A 127 4.733 -24.592 8.310 1.00 0.00 C
976
+ ATOM 975 CE1 PHE A 127 2.382 -23.664 7.173 1.00 0.00 C
977
+ ATOM 976 CE2 PHE A 127 3.700 -24.132 9.123 1.00 0.00 C
978
+ ATOM 977 CZ PHE A 127 2.527 -23.666 8.552 1.00 0.00 C
979
+ ATOM 978 N ASP A 128 8.552 -23.761 6.664 1.00 0.00 N
980
+ ATOM 979 CA ASP A 128 9.398 -23.153 7.686 1.00 0.00 C
981
+ ATOM 980 C ASP A 128 9.869 -21.766 7.254 1.00 0.00 C
982
+ ATOM 981 CB ASP A 128 10.604 -24.048 7.986 1.00 0.00 C
983
+ ATOM 982 O ASP A 128 10.219 -20.935 8.095 1.00 0.00 O
984
+ ATOM 983 CG ASP A 128 10.224 -25.334 8.699 1.00 0.00 C
985
+ ATOM 984 OD1 ASP A 128 9.161 -25.377 9.355 1.00 0.00 O
986
+ ATOM 985 OD2 ASP A 128 10.997 -26.312 8.607 1.00 0.00 O
987
+ ATOM 986 N ASP A 129 9.849 -21.387 5.993 1.00 0.00 N
988
+ ATOM 987 CA ASP A 129 10.275 -20.073 5.522 1.00 0.00 C
989
+ ATOM 988 C ASP A 129 9.159 -19.043 5.680 1.00 0.00 C
990
+ ATOM 989 CB ASP A 129 10.722 -20.144 4.061 1.00 0.00 C
991
+ ATOM 990 O ASP A 129 9.379 -17.845 5.490 1.00 0.00 O
992
+ ATOM 991 CG ASP A 129 12.068 -20.827 3.885 1.00 0.00 C
993
+ ATOM 992 OD1 ASP A 129 12.827 -20.941 4.870 1.00 0.00 O
994
+ ATOM 993 OD2 ASP A 129 12.372 -21.250 2.749 1.00 0.00 O
995
+ ATOM 994 N GLY A 130 8.080 -19.414 6.575 1.00 0.00 N
996
+ ATOM 995 CA GLY A 130 7.030 -18.437 6.820 1.00 0.00 C
997
+ ATOM 996 C GLY A 130 6.254 -18.067 5.570 1.00 0.00 C
998
+ ATOM 997 O GLY A 130 6.796 -17.433 4.663 1.00 0.00 O
999
+ ATOM 998 N VAL A 131 5.633 -19.044 4.837 1.00 0.00 N
1000
+ ATOM 999 CA VAL A 131 4.646 -18.625 3.847 1.00 0.00 C
1001
+ ATOM 1000 C VAL A 131 3.857 -17.430 4.378 1.00 0.00 C
1002
+ ATOM 1001 CB VAL A 131 3.684 -19.778 3.481 1.00 0.00 C
1003
+ ATOM 1002 O VAL A 131 3.249 -17.504 5.448 1.00 0.00 O
1004
+ ATOM 1003 CG1 VAL A 131 2.740 -19.357 2.357 1.00 0.00 C
1005
+ ATOM 1004 CG2 VAL A 131 4.473 -21.024 3.083 1.00 0.00 C
1006
+ ATOM 1005 N ASP A 132 4.389 -16.196 4.380 1.00 0.00 N
1007
+ ATOM 1006 CA ASP A 132 3.390 -15.132 4.364 1.00 0.00 C
1008
+ ATOM 1007 C ASP A 132 2.217 -15.493 3.455 1.00 0.00 C
1009
+ ATOM 1008 CB ASP A 132 4.019 -13.812 3.913 1.00 0.00 C
1010
+ ATOM 1009 O ASP A 132 2.388 -15.641 2.243 1.00 0.00 O
1011
+ ATOM 1010 CG ASP A 132 4.725 -13.076 5.038 1.00 0.00 C
1012
+ ATOM 1011 OD1 ASP A 132 4.362 -13.274 6.218 1.00 0.00 O
1013
+ ATOM 1012 OD2 ASP A 132 5.650 -12.290 4.743 1.00 0.00 O
1014
+ ATOM 1013 N LEU A 133 1.378 -16.448 3.740 1.00 0.00 N
1015
+ ATOM 1014 CA LEU A 133 0.021 -16.391 3.211 1.00 0.00 C
1016
+ ATOM 1015 C LEU A 133 -0.520 -14.964 3.253 1.00 0.00 C
1017
+ ATOM 1016 CB LEU A 133 -0.905 -17.322 4.000 1.00 0.00 C
1018
+ ATOM 1017 O LEU A 133 -0.313 -14.247 4.235 1.00 0.00 O
1019
+ ATOM 1018 CG LEU A 133 -0.664 -18.821 3.826 1.00 0.00 C
1020
+ ATOM 1019 CD1 LEU A 133 -1.318 -19.599 4.964 1.00 0.00 C
1021
+ ATOM 1020 CD2 LEU A 133 -1.192 -19.295 2.477 1.00 0.00 C
1022
+ ATOM 1021 N PRO A 134 -0.553 -14.280 2.037 1.00 0.00 N
1023
+ ATOM 1022 CA PRO A 134 -1.232 -12.998 2.239 1.00 0.00 C
1024
+ ATOM 1023 C PRO A 134 -2.517 -13.133 3.055 1.00 0.00 C
1025
+ ATOM 1024 CB PRO A 134 -1.539 -12.533 0.814 1.00 0.00 C
1026
+ ATOM 1025 O PRO A 134 -3.170 -14.179 3.016 1.00 0.00 O
1027
+ ATOM 1026 CG PRO A 134 -1.180 -13.696 -0.054 1.00 0.00 C
1028
+ ATOM 1027 CD PRO A 134 -0.545 -14.753 0.804 1.00 0.00 C
1029
+ ATOM 1028 OXT PRO A 134 -2.317 -12.001 3.437 1.00 0.00 O
1030
+ TER 1029 PRO A 134
1031
+ END
6npp/6npp_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6npp/6npp_rdkit_ligand.pdb ADDED
@@ -0,0 +1,56 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6npp_ligand
2
+ HETATM 1 C1 UNL 1 3.698 -0.377 2.047 1.00 0.00 C
3
+ HETATM 2 C2 UNL 1 5.692 -0.745 0.823 1.00 0.00 C
4
+ HETATM 3 C3 UNL 1 -2.224 2.106 -0.962 1.00 0.00 C
5
+ HETATM 4 C4 UNL 1 -1.570 2.916 -1.849 1.00 0.00 C
6
+ HETATM 5 C5 UNL 1 -0.390 2.328 -2.186 1.00 0.00 C
7
+ HETATM 6 C6 UNL 1 3.002 -0.537 0.846 1.00 0.00 C
8
+ HETATM 7 C7 UNL 1 -4.081 -0.017 -1.069 1.00 0.00 C
9
+ HETATM 8 C8 UNL 1 -3.314 -0.291 0.070 1.00 0.00 C
10
+ HETATM 9 C9 UNL 1 -3.884 -1.087 1.055 1.00 0.00 C
11
+ HETATM 10 C10 UNL 1 -3.144 -1.627 2.043 1.00 0.00 C
12
+ HETATM 11 C11 UNL 1 -1.827 -1.419 2.106 1.00 0.00 C
13
+ HETATM 12 C12 UNL 1 -1.105 -0.608 1.140 1.00 0.00 C
14
+ HETATM 13 C13 UNL 1 -1.951 -0.051 0.126 1.00 0.00 C
15
+ HETATM 14 C14 UNL 1 -0.332 1.115 -1.471 1.00 0.00 C
16
+ HETATM 15 C15 UNL 1 0.147 -0.591 1.051 1.00 0.00 C
17
+ HETATM 16 C16 UNL 1 1.511 -0.576 0.960 1.00 0.00 C
18
+ HETATM 17 C17 UNL 1 3.585 -0.787 -0.354 1.00 0.00 C
19
+ HETATM 18 C18 UNL 1 4.991 -0.897 -0.371 1.00 0.00 C
20
+ HETATM 19 C19 UNL 1 5.105 -0.495 1.986 1.00 0.00 C
21
+ HETATM 20 N1 UNL 1 -1.433 0.955 -0.727 1.00 0.00 N
22
+ HETATM 21 O1 UNL 1 -5.330 -0.042 -1.255 1.00 0.00 O
23
+ HETATM 22 O2 UNL 1 -3.458 0.362 -2.307 1.00 0.00 O
24
+ HETATM 23 H1 UNL 1 3.151 -0.181 2.929 1.00 0.00 H
25
+ HETATM 24 H2 UNL 1 6.803 -0.856 0.716 1.00 0.00 H
26
+ HETATM 25 H3 UNL 1 -3.173 2.257 -0.478 1.00 0.00 H
27
+ HETATM 26 H4 UNL 1 -2.001 3.865 -2.195 1.00 0.00 H
28
+ HETATM 27 H5 UNL 1 0.380 2.679 -2.871 1.00 0.00 H
29
+ HETATM 28 H6 UNL 1 -4.953 -1.291 1.041 1.00 0.00 H
30
+ HETATM 29 H7 UNL 1 -3.599 -2.254 2.825 1.00 0.00 H
31
+ HETATM 30 H8 UNL 1 -1.187 -1.828 2.889 1.00 0.00 H
32
+ HETATM 31 H9 UNL 1 0.523 0.449 -1.550 1.00 0.00 H
33
+ HETATM 32 H10 UNL 1 3.013 -0.905 -1.238 1.00 0.00 H
34
+ HETATM 33 H11 UNL 1 5.502 -1.071 -1.281 1.00 0.00 H
35
+ HETATM 34 H12 UNL 1 5.615 -0.374 2.944 1.00 0.00 H
36
+ HETATM 35 H13 UNL 1 -3.764 -0.126 -3.161 1.00 0.00 H
37
+ CONECT 1 6 6 19 23
38
+ CONECT 2 18 19 19 24
39
+ CONECT 3 4 4 20 25
40
+ CONECT 4 5 26
41
+ CONECT 5 14 14 27
42
+ CONECT 6 16 17
43
+ CONECT 7 8 21 21 22
44
+ CONECT 8 9 9 13
45
+ CONECT 9 10 28
46
+ CONECT 10 11 11 29
47
+ CONECT 11 12 30
48
+ CONECT 12 13 13 15
49
+ CONECT 13 20
50
+ CONECT 14 20 31
51
+ CONECT 15 16 16 16
52
+ CONECT 17 18 18 32
53
+ CONECT 18 33
54
+ CONECT 19 34
55
+ CONECT 22 35
56
+ END
6nrf/6nrf_ligand.mol2 ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:11:01 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6nrf_ligand
7
+ 60 65 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N1 23.1330 -11.6420 6.6690 N.am 1 KYV -0.2691
14
+ 2 N3 20.1040 -14.6360 9.4930 N.pl3 1 KYV -0.2301
15
+ 3 C3 28.8910 -2.6780 11.2140 C.ar 1 KYV -0.0608
16
+ 4 N4 21.8010 -14.1860 10.8780 N.2 1 KYV -0.3136
17
+ 5 N2 21.8500 -13.1990 8.6890 N.pl3 1 KYV -0.2573
18
+ 6 C8 27.5900 -6.8970 7.2140 C.2 1 KYV -0.0085
19
+ 7 C9 26.4770 -7.8010 6.9420 C.ar 1 KYV -0.0266
20
+ 8 O1 29.5740 -4.6610 7.1470 O.2 1 KYV -0.3664
21
+ 9 C1 27.0320 -4.2310 11.2090 C.ar 1 KYV 0.0884
22
+ 10 C2 27.7840 -3.2370 11.8400 C.ar 1 KYV -0.0450
23
+ 11 C10 25.2890 -7.8820 7.6740 C.ar 1 KYV -0.0539
24
+ 12 C4 29.2670 -3.0890 9.9410 C.ar 1 KYV -0.0474
25
+ 13 C5 28.5310 -4.0860 9.3010 C.ar 1 KYV 0.0755
26
+ 14 C6 28.7590 -4.8560 8.0590 C.2 1 KYV 0.1958
27
+ 15 C7 27.7410 -5.9100 8.1010 C.2 1 KYV 0.1833
28
+ 16 C12 24.4420 -9.6130 6.2200 C.ar 1 KYV 0.0461
29
+ 17 C11 24.2890 -8.7720 7.3190 C.ar 1 KYV -0.0453
30
+ 18 O2 22.8580 -10.5140 4.7570 O.2 1 KYV -0.3865
31
+ 19 C13 23.4020 -10.6170 5.8340 C.2 1 KYV 0.2045
32
+ 20 C24 23.7770 -11.8780 7.9710 C.3 1 KYV 0.0542
33
+ 21 C23 22.7320 -12.0820 9.0500 C.3 1 KYV 0.0569
34
+ 22 C16 21.2500 -14.0040 9.6490 C.2 1 KYV 0.2158
35
+ 23 C22 20.9370 -14.9950 11.5900 C.ar 1 KYV 0.0112
36
+ 24 C21 20.9630 -15.4890 12.8890 C.ar 1 KYV -0.0694
37
+ 25 C20 19.9070 -16.2850 13.3100 C.ar 1 KYV -0.0809
38
+ 26 C19 18.8490 -16.5750 12.4540 C.ar 1 KYV -0.0787
39
+ 27 C18 18.8260 -16.0760 11.1550 C.ar 1 KYV -0.0448
40
+ 28 C17 19.8840 -15.2760 10.7200 C.ar 1 KYV 0.0750
41
+ 29 C15 21.1640 -12.9180 7.4210 C.3 1 KYV 0.0569
42
+ 30 C14 22.1800 -12.7010 6.3060 C.3 1 KYV 0.0542
43
+ 31 C25 25.6130 -9.5260 5.4760 C.ar 1 KYV -0.0453
44
+ 32 C26 26.6130 -8.6380 5.8320 C.ar 1 KYV -0.0539
45
+ 33 O3 26.9720 -5.7520 9.2380 O.3 1 KYV -0.2350
46
+ 34 C27 27.4490 -4.6690 9.9530 C.ar 1 KYV 0.1588
47
+ 35 C 25.7850 -4.7140 11.8860 C.2 1 KYV 0.1990
48
+ 36 O 25.3300 -4.0950 12.8570 O.2 1 KYV -0.3903
49
+ 37 N 25.1910 -5.7950 11.3870 N.am 1 KYV -0.3017
50
+ 38 H1 19.5040 -14.6552 8.6560 H 1 KYV 0.2311
51
+ 39 H2 29.4670 -1.9139 11.7234 H 1 KYV 0.0555
52
+ 40 H3 28.4578 -7.0568 6.5757 H 1 KYV 0.0561
53
+ 41 H4 27.5003 -2.8979 12.8298 H 1 KYV 0.0676
54
+ 42 H5 25.1480 -7.2374 8.5340 H 1 KYV 0.0606
55
+ 43 H6 30.1230 -2.6397 9.4507 H 1 KYV 0.0678
56
+ 44 H7 23.3770 -8.8143 7.9033 H 1 KYV 0.0658
57
+ 45 H8 24.3998 -11.0090 8.2298 H 1 KYV 0.0542
58
+ 46 H9 24.4093 -12.7757 7.9049 H 1 KYV 0.0542
59
+ 47 H10 23.2320 -12.3060 10.0038 H 1 KYV 0.0549
60
+ 48 H11 22.1339 -11.1649 9.1560 H 1 KYV 0.0549
61
+ 49 H12 21.7863 -15.2586 13.5555 H 1 KYV 0.0516
62
+ 50 H13 19.9064 -16.6855 14.3173 H 1 KYV 0.0508
63
+ 51 H14 18.0328 -17.1971 12.8031 H 1 KYV 0.0513
64
+ 52 H15 17.9998 -16.3049 10.4917 H 1 KYV 0.0533
65
+ 53 H16 20.5501 -12.0122 7.5336 H 1 KYV 0.0549
66
+ 54 H17 20.5174 -13.7694 7.1619 H 1 KYV 0.0549
67
+ 55 H18 22.7302 -13.6375 6.1318 H 1 KYV 0.0542
68
+ 56 H19 21.6504 -12.4104 5.3867 H 1 KYV 0.0542
69
+ 57 H20 25.7444 -10.1608 4.6072 H 1 KYV 0.0658
70
+ 58 H21 27.5188 -8.5911 5.2383 H 1 KYV 0.0606
71
+ 59 H22 24.3569 -6.1479 11.8110 H 1 KYV 0.1804
72
+ 60 H23 25.5786 -6.2546 10.5879 H 1 KYV 0.1804
73
+ @<TRIPOS>BOND
74
+ 1 1 19 am
75
+ 2 20 1 1
76
+ 3 1 30 1
77
+ 4 22 2 1
78
+ 5 2 28 1
79
+ 6 3 10 ar
80
+ 7 12 3 ar
81
+ 8 22 4 2
82
+ 9 4 23 1
83
+ 10 21 5 1
84
+ 11 5 22 1
85
+ 12 5 29 1
86
+ 13 7 6 1
87
+ 14 6 15 2
88
+ 15 11 7 ar
89
+ 16 7 32 ar
90
+ 17 14 8 2
91
+ 18 9 10 ar
92
+ 19 34 9 ar
93
+ 20 9 35 1
94
+ 21 17 11 ar
95
+ 22 13 12 ar
96
+ 23 14 13 1
97
+ 24 13 34 ar
98
+ 25 15 14 1
99
+ 26 15 33 1
100
+ 27 16 17 ar
101
+ 28 19 16 1
102
+ 29 16 31 ar
103
+ 30 19 18 2
104
+ 31 20 21 1
105
+ 32 23 24 ar
106
+ 33 23 28 ar
107
+ 34 24 25 ar
108
+ 35 25 26 ar
109
+ 36 26 27 ar
110
+ 37 27 28 ar
111
+ 38 29 30 1
112
+ 39 31 32 ar
113
+ 40 33 34 1
114
+ 41 35 36 2
115
+ 42 35 37 am
116
+ 43 2 38 1
117
+ 44 3 39 1
118
+ 45 6 40 1
119
+ 46 10 41 1
120
+ 47 11 42 1
121
+ 48 12 43 1
122
+ 49 17 44 1
123
+ 50 20 45 1
124
+ 51 20 46 1
125
+ 52 21 47 1
126
+ 53 21 48 1
127
+ 54 24 49 1
128
+ 55 25 50 1
129
+ 56 26 51 1
130
+ 57 27 52 1
131
+ 58 29 53 1
132
+ 59 29 54 1
133
+ 60 30 55 1
134
+ 61 30 56 1
135
+ 62 31 57 1
136
+ 63 32 58 1
137
+ 64 37 59 1
138
+ 65 37 60 1
139
+ @<TRIPOS>SUBSTRUCTURE
140
+ 1 KYV 1
141
+
6nrf/6nrf_ligand.sdf ADDED
@@ -0,0 +1,129 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6nrf_ligand
2
+ -I-interpret-
3
+
4
+ 59 64 0 0 0 0 0 0 0 0999 V2000
5
+ 23.1330 -11.6420 6.6690 N 0 0 0 0 0
6
+ 20.1040 -14.6360 9.4930 N 0 0 0 0 0
7
+ 28.8910 -2.6780 11.2140 C 0 0 0 0 0
8
+ 21.8010 -14.1860 10.8780 N 0 0 0 0 0
9
+ 21.8500 -13.1990 8.6890 N 0 0 0 0 0
10
+ 27.5900 -6.8970 7.2140 C 0 0 0 0 0
11
+ 26.4770 -7.8010 6.9420 C 0 0 0 0 0
12
+ 29.5740 -4.6610 7.1470 O 0 0 0 0 0
13
+ 27.0320 -4.2310 11.2090 C 0 0 0 0 0
14
+ 27.7840 -3.2370 11.8400 C 0 0 0 0 0
15
+ 25.2890 -7.8820 7.6740 C 0 0 0 0 0
16
+ 29.2670 -3.0890 9.9410 C 0 0 0 0 0
17
+ 28.5310 -4.0860 9.3010 C 0 0 0 0 0
18
+ 28.7590 -4.8560 8.0590 C 0 0 0 0 0
19
+ 27.7410 -5.9100 8.1010 C 0 0 0 0 0
20
+ 24.4420 -9.6130 6.2200 C 0 0 0 0 0
21
+ 24.2890 -8.7720 7.3190 C 0 0 0 0 0
22
+ 22.8580 -10.5140 4.7570 O 0 0 0 0 0
23
+ 23.4020 -10.6170 5.8340 C 0 0 0 0 0
24
+ 23.7770 -11.8780 7.9710 C 0 0 0 0 0
25
+ 22.7320 -12.0820 9.0500 C 0 0 0 0 0
26
+ 21.2500 -14.0040 9.6490 C 0 0 0 0 0
27
+ 20.9370 -14.9950 11.5900 C 0 0 0 0 0
28
+ 20.9630 -15.4890 12.8890 C 0 0 0 0 0
29
+ 19.9070 -16.2850 13.3100 C 0 0 0 0 0
30
+ 18.8490 -16.5750 12.4540 C 0 0 0 0 0
31
+ 18.8260 -16.0760 11.1550 C 0 0 0 0 0
32
+ 19.8840 -15.2760 10.7200 C 0 0 0 0 0
33
+ 21.1640 -12.9180 7.4210 C 0 0 0 0 0
34
+ 22.1800 -12.7010 6.3060 C 0 0 0 0 0
35
+ 25.6130 -9.5260 5.4760 C 0 0 0 0 0
36
+ 26.6130 -8.6380 5.8320 C 0 0 0 0 0
37
+ 26.9720 -5.7520 9.2380 O 0 0 0 0 0
38
+ 27.4490 -4.6690 9.9530 C 0 0 0 0 0
39
+ 25.7850 -4.7140 11.8860 C 0 0 0 0 0
40
+ 25.3300 -4.0950 12.8570 O 0 0 0 0 0
41
+ 25.1910 -5.7950 11.3870 N 0 0 0 0 0
42
+ 29.4701 -1.9097 11.7263 H 0 0 0 0 0
43
+ 28.4586 -7.0569 6.5752 H 0 0 0 0 0
44
+ 27.4988 -2.8961 12.8352 H 0 0 0 0 0
45
+ 25.1472 -7.2338 8.5388 H 0 0 0 0 0
46
+ 30.1277 -2.6372 9.4480 H 0 0 0 0 0
47
+ 23.3719 -8.8145 7.9066 H 0 0 0 0 0
48
+ 24.3865 -11.0114 8.2272 H 0 0 0 0 0
49
+ 24.3959 -12.7727 7.9033 H 0 0 0 0 0
50
+ 23.2294 -12.3078 9.9932 H 0 0 0 0 0
51
+ 22.1379 -11.1737 9.1506 H 0 0 0 0 0
52
+ 21.7908 -15.2573 13.5592 H 0 0 0 0 0
53
+ 19.9064 -16.6877 14.3229 H 0 0 0 0 0
54
+ 18.0283 -17.2006 12.8051 H 0 0 0 0 0
55
+ 17.9952 -16.3062 10.4880 H 0 0 0 0 0
56
+ 20.5624 -12.0162 7.5344 H 0 0 0 0 0
57
+ 20.5299 -13.7665 7.1641 H 0 0 0 0 0
58
+ 22.7292 -13.6286 6.1447 H 0 0 0 0 0
59
+ 21.6509 -12.4033 5.4007 H 0 0 0 0 0
60
+ 25.7451 -10.1644 4.6024 H 0 0 0 0 0
61
+ 27.5238 -8.5909 5.2350 H 0 0 0 0 0
62
+ 24.3282 -6.1421 11.8060 H 0 0 0 0 0
63
+ 25.5984 -6.2766 10.5855 H 0 0 0 0 0
64
+ 1 19 1 0 0 0
65
+ 20 1 1 0 0 0
66
+ 1 30 1 0 0 0
67
+ 22 2 4 0 0 0
68
+ 2 28 4 0 0 0
69
+ 3 10 4 0 0 0
70
+ 12 3 4 0 0 0
71
+ 22 4 4 0 0 0
72
+ 4 23 4 0 0 0
73
+ 21 5 1 0 0 0
74
+ 5 22 1 0 0 0
75
+ 5 29 1 0 0 0
76
+ 7 6 1 0 0 0
77
+ 6 15 2 0 0 0
78
+ 11 7 4 0 0 0
79
+ 7 32 4 0 0 0
80
+ 14 8 2 0 0 0
81
+ 9 10 4 0 0 0
82
+ 34 9 4 0 0 0
83
+ 9 35 1 0 0 0
84
+ 17 11 4 0 0 0
85
+ 13 12 4 0 0 0
86
+ 14 13 1 0 0 0
87
+ 13 34 4 0 0 0
88
+ 15 14 1 0 0 0
89
+ 15 33 1 0 0 0
90
+ 16 17 4 0 0 0
91
+ 19 16 1 0 0 0
92
+ 16 31 4 0 0 0
93
+ 19 18 2 0 0 0
94
+ 20 21 1 0 0 0
95
+ 23 24 4 0 0 0
96
+ 23 28 4 0 0 0
97
+ 24 25 4 0 0 0
98
+ 25 26 4 0 0 0
99
+ 26 27 4 0 0 0
100
+ 27 28 4 0 0 0
101
+ 29 30 1 0 0 0
102
+ 31 32 4 0 0 0
103
+ 33 34 1 0 0 0
104
+ 35 36 2 0 0 0
105
+ 35 37 1 0 0 0
106
+ 3 38 1 0 0 0
107
+ 6 39 1 0 0 0
108
+ 10 40 1 0 0 0
109
+ 11 41 1 0 0 0
110
+ 12 42 1 0 0 0
111
+ 17 43 1 0 0 0
112
+ 20 44 1 0 0 0
113
+ 20 45 1 0 0 0
114
+ 21 46 1 0 0 0
115
+ 21 47 1 0 0 0
116
+ 24 48 1 0 0 0
117
+ 25 49 1 0 0 0
118
+ 26 50 1 0 0 0
119
+ 27 51 1 0 0 0
120
+ 29 52 1 0 0 0
121
+ 29 53 1 0 0 0
122
+ 30 54 1 0 0 0
123
+ 30 55 1 0 0 0
124
+ 31 56 1 0 0 0
125
+ 32 57 1 0 0 0
126
+ 37 58 1 0 0 0
127
+ 37 59 1 0 0 0
128
+ M END
129
+ $$$$
6nrf/6nrf_protein_alphafold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nrf/6nrf_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nrf/6nrf_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
6nrf/6nrf_rdkit_ligand.pdb ADDED
@@ -0,0 +1,94 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ COMPND 6nrf_ligand
2
+ HETATM 1 N1 UNL 1 -2.096 -0.877 0.826 1.00 0.00 N
3
+ HETATM 2 N2 UNL 1 -6.471 1.064 -0.340 1.00 0.00 N
4
+ HETATM 3 C1 UNL 1 8.788 -2.131 -0.367 1.00 0.00 C
5
+ HETATM 4 N3 UNL 1 -6.911 -1.026 -0.080 1.00 0.00 N
6
+ HETATM 5 N4 UNL 1 -4.515 -0.477 -0.362 1.00 0.00 N
7
+ HETATM 6 C2 UNL 1 4.102 1.478 0.384 1.00 0.00 C
8
+ HETATM 7 C3 UNL 1 2.842 0.799 0.658 1.00 0.00 C
9
+ HETATM 8 O1 UNL 1 4.501 -1.538 0.463 1.00 0.00 O
10
+ HETATM 9 C4 UNL 1 8.761 0.250 -0.483 1.00 0.00 C
11
+ HETATM 10 C5 UNL 1 9.452 -0.943 -0.561 1.00 0.00 C
12
+ HETATM 11 C6 UNL 1 2.114 1.027 1.801 1.00 0.00 C
13
+ HETATM 12 C7 UNL 1 7.444 -2.166 -0.096 1.00 0.00 C
14
+ HETATM 13 C8 UNL 1 6.762 -0.981 -0.020 1.00 0.00 C
15
+ HETATM 14 C9 UNL 1 5.351 -0.659 0.246 1.00 0.00 C
16
+ HETATM 15 C10 UNL 1 5.211 0.784 0.200 1.00 0.00 C
17
+ HETATM 16 C11 UNL 1 0.365 -0.504 1.144 1.00 0.00 C
18
+ HETATM 17 C12 UNL 1 0.907 0.391 2.037 1.00 0.00 C
19
+ HETATM 18 O2 UNL 1 -0.798 -2.257 2.129 1.00 0.00 O
20
+ HETATM 19 C13 UNL 1 -0.862 -1.219 1.368 1.00 0.00 C
21
+ HETATM 20 C14 UNL 1 -2.192 0.292 -0.009 1.00 0.00 C
22
+ HETATM 21 C15 UNL 1 -3.521 0.513 -0.665 1.00 0.00 C
23
+ HETATM 22 C16 UNL 1 -5.884 -0.152 -0.265 1.00 0.00 C
24
+ HETATM 23 C17 UNL 1 -8.079 -0.384 -0.041 1.00 0.00 C
25
+ HETATM 24 C18 UNL 1 -9.403 -0.762 0.120 1.00 0.00 C
26
+ HETATM 25 C19 UNL 1 -10.444 0.127 0.124 1.00 0.00 C
27
+ HETATM 26 C20 UNL 1 -10.154 1.482 -0.044 1.00 0.00 C
28
+ HETATM 27 C21 UNL 1 -8.855 1.871 -0.205 1.00 0.00 C
29
+ HETATM 28 C22 UNL 1 -7.806 0.978 -0.208 1.00 0.00 C
30
+ HETATM 29 C23 UNL 1 -4.084 -1.828 -0.122 1.00 0.00 C
31
+ HETATM 30 C24 UNL 1 -3.224 -1.746 1.126 1.00 0.00 C
32
+ HETATM 31 C25 UNL 1 1.120 -0.722 -0.017 1.00 0.00 C
33
+ HETATM 32 C26 UNL 1 2.309 -0.103 -0.260 1.00 0.00 C
34
+ HETATM 33 O3 UNL 1 6.488 1.266 -0.079 1.00 0.00 O
35
+ HETATM 34 C27 UNL 1 7.407 0.220 -0.211 1.00 0.00 C
36
+ HETATM 35 C28 UNL 1 9.513 1.492 -0.703 1.00 0.00 C
37
+ HETATM 36 O4 UNL 1 10.737 1.469 -0.928 1.00 0.00 O
38
+ HETATM 37 N5 UNL 1 8.857 2.746 -0.667 1.00 0.00 N
39
+ HETATM 38 H1 UNL 1 -5.947 1.950 -0.480 1.00 0.00 H
40
+ HETATM 39 H2 UNL 1 9.334 -3.079 -0.424 1.00 0.00 H
41
+ HETATM 40 H3 UNL 1 4.122 2.552 0.334 1.00 0.00 H
42
+ HETATM 41 H4 UNL 1 10.533 -0.964 -0.776 1.00 0.00 H
43
+ HETATM 42 H5 UNL 1 2.526 1.736 2.520 1.00 0.00 H
44
+ HETATM 43 H6 UNL 1 6.952 -3.144 0.050 1.00 0.00 H
45
+ HETATM 44 H7 UNL 1 0.361 0.609 2.974 1.00 0.00 H
46
+ HETATM 45 H8 UNL 1 -1.954 1.167 0.625 1.00 0.00 H
47
+ HETATM 46 H9 UNL 1 -1.367 0.257 -0.770 1.00 0.00 H
48
+ HETATM 47 H10 UNL 1 -3.352 0.412 -1.790 1.00 0.00 H
49
+ HETATM 48 H11 UNL 1 -3.903 1.564 -0.548 1.00 0.00 H
50
+ HETATM 49 H12 UNL 1 -9.606 -1.810 0.245 1.00 0.00 H
51
+ HETATM 50 H13 UNL 1 -11.493 -0.131 0.250 1.00 0.00 H
52
+ HETATM 51 H14 UNL 1 -10.951 2.213 -0.041 1.00 0.00 H
53
+ HETATM 52 H15 UNL 1 -8.628 2.935 -0.338 1.00 0.00 H
54
+ HETATM 53 H16 UNL 1 -4.906 -2.560 -0.027 1.00 0.00 H
55
+ HETATM 54 H17 UNL 1 -3.444 -2.178 -0.963 1.00 0.00 H
56
+ HETATM 55 H18 UNL 1 -3.841 -1.270 1.919 1.00 0.00 H
57
+ HETATM 56 H19 UNL 1 -2.882 -2.721 1.482 1.00 0.00 H
58
+ HETATM 57 H20 UNL 1 0.656 -1.444 -0.714 1.00 0.00 H
59
+ HETATM 58 H21 UNL 1 2.832 -0.302 -1.188 1.00 0.00 H
60
+ HETATM 59 H22 UNL 1 8.774 3.307 -1.546 1.00 0.00 H
61
+ HETATM 60 H23 UNL 1 8.452 3.123 0.240 1.00 0.00 H
62
+ CONECT 1 19 20 30
63
+ CONECT 2 22 28 38
64
+ CONECT 3 10 10 12 39
65
+ CONECT 4 22 22 23
66
+ CONECT 5 21 22 29
67
+ CONECT 6 7 15 15 40
68
+ CONECT 7 11 11 32
69
+ CONECT 8 14 14
70
+ CONECT 9 10 34 34 35
71
+ CONECT 10 41
72
+ CONECT 11 17 42
73
+ CONECT 12 13 13 43
74
+ CONECT 13 14 34
75
+ CONECT 14 15
76
+ CONECT 15 33
77
+ CONECT 16 17 17 19 31
78
+ CONECT 17 44
79
+ CONECT 18 19 19
80
+ CONECT 20 21 45 46
81
+ CONECT 21 47 48
82
+ CONECT 23 24 28 28
83
+ CONECT 24 25 25 49
84
+ CONECT 25 26 50
85
+ CONECT 26 27 27 51
86
+ CONECT 27 28 52
87
+ CONECT 29 30 53 54
88
+ CONECT 30 55 56
89
+ CONECT 31 32 32 57
90
+ CONECT 32 58
91
+ CONECT 33 34
92
+ CONECT 35 36 36 37
93
+ CONECT 37 59 60
94
+ END
6nrg/6nrg_ligand.mol2 ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Aug 2 16:15:22 2021
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 6nrg_ligand
7
+ 36 39 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 C10 24.8740 -7.4680 7.6210 C.ar 1 KYY -0.0579
14
+ 2 C11 23.8420 -8.3310 7.3020 C.ar 1 KYY -0.0480
15
+ 3 C12 23.9600 -9.2300 6.2410 C.ar 1 KYY 0.0709
16
+ 4 C14 25.1520 -9.2040 5.5260 C.ar 1 KYY 0.1489
17
+ 5 C7 27.4170 -5.6300 7.9790 C.2 1 KYY 0.1834
18
+ 6 C8 27.2170 -6.6230 7.1150 C.2 1 KYY -0.0093
19
+ 7 C1 26.8160 -3.8780 11.0720 C.ar 1 KYY 0.0885
20
+ 8 O2 26.6710 -5.4400 9.1290 O.3 1 KYY -0.2349
21
+ 9 C2 27.5980 -2.8810 11.6620 C.ar 1 KYY -0.0450
22
+ 10 C3 28.7180 -2.3760 11.0070 C.ar 1 KYY -0.0608
23
+ 11 C4 29.0710 -2.8480 9.7490 C.ar 1 KYY -0.0474
24
+ 12 C5 28.3150 -3.8510 9.1580 C.ar 1 KYY 0.0755
25
+ 13 F 25.3180 -10.0560 4.4880 F 1 KYY -0.1785
26
+ 14 C13 22.8410 -10.1400 5.9680 C.2 1 KYY 0.1822
27
+ 15 N4 22.8170 -11.0650 5.0050 N.2 1 KYY -0.2116
28
+ 16 N3 21.6520 -11.7400 5.0760 N.2 1 KYY -0.1410
29
+ 17 N2 20.9950 -11.2240 6.0630 N.2 1 KYY -0.0658
30
+ 18 N1 21.7030 -10.2210 6.6420 N.pl3 1 KYY -0.1531
31
+ 19 C15 26.1900 -8.3590 5.8210 C.ar 1 KYY -0.0205
32
+ 20 C9 26.0630 -7.4730 6.8910 C.ar 1 KYY -0.0285
33
+ 21 C6 28.4880 -4.6340 7.9210 C.2 1 KYY 0.1958
34
+ 22 O1 29.3400 -4.4970 6.9990 O.2 1 KYY -0.3665
35
+ 23 C16 27.2130 -4.3780 9.8290 C.ar 1 KYY 0.1589
36
+ 24 C 25.5720 -4.3070 11.7960 C.2 1 KYY 0.1990
37
+ 25 O 25.1590 -3.6340 12.7520 O.2 1 KYY -0.3903
38
+ 26 N 24.9460 -5.4160 11.3810 N.am 1 KYY -0.3017
39
+ 27 H1 24.7578 -6.7784 8.4492 H 1 KYY 0.0575
40
+ 28 H2 22.9280 -8.3091 7.8844 H 1 KYY 0.0643
41
+ 29 H3 28.0651 -6.8332 6.4650 H 1 KYY 0.0562
42
+ 30 H4 27.3297 -2.4970 12.6396 H 1 KYY 0.0676
43
+ 31 H5 29.3189 -1.6090 11.4821 H 1 KYY 0.0555
44
+ 32 H6 29.9305 -2.4360 9.2327 H 1 KYY 0.0678
45
+ 33 H7 21.4143 -9.6408 7.4426 H 1 KYY 0.2695
46
+ 34 H8 27.0986 -8.3789 5.2301 H 1 KYY 0.0588
47
+ 35 H9 24.1156 -5.7247 11.8448 H 1 KYY 0.1804
48
+ 36 H10 25.3090 -5.9353 10.6073 H 1 KYY 0.1804
49
+ @<TRIPOS>BOND
50
+ 1 1 2 ar
51
+ 2 20 1 ar
52
+ 3 2 3 ar
53
+ 4 3 4 ar
54
+ 5 3 14 1
55
+ 6 4 13 1
56
+ 7 4 19 ar
57
+ 8 5 6 2
58
+ 9 8 5 1
59
+ 10 5 21 1
60
+ 11 6 20 1
61
+ 12 7 9 ar
62
+ 13 23 7 ar
63
+ 14 7 24 1
64
+ 15 8 23 1
65
+ 16 9 10 ar
66
+ 17 10 11 ar
67
+ 18 11 12 ar
68
+ 19 12 21 1
69
+ 20 12 23 ar
70
+ 21 14 15 2
71
+ 22 14 18 1
72
+ 23 15 16 1
73
+ 24 16 17 2
74
+ 25 17 18 1
75
+ 26 19 20 ar
76
+ 27 21 22 2
77
+ 28 24 25 2
78
+ 29 24 26 am
79
+ 30 1 27 1
80
+ 31 2 28 1
81
+ 32 6 29 1
82
+ 33 9 30 1
83
+ 34 10 31 1
84
+ 35 11 32 1
85
+ 36 18 33 1
86
+ 37 19 34 1
87
+ 38 26 35 1
88
+ 39 26 36 1
89
+ @<TRIPOS>SUBSTRUCTURE
90
+ 1 KYY 1
91
+
6nrg/6nrg_ligand.sdf ADDED
@@ -0,0 +1,79 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 6nrg_ligand
2
+ -I-interpret-
3
+
4
+ 35 38 0 0 0 0 0 0 0 0999 V2000
5
+ 24.8740 -7.4680 7.6210 C 0 0 0 0 0
6
+ 23.8420 -8.3310 7.3020 C 0 0 0 0 0
7
+ 23.9600 -9.2300 6.2410 C 0 0 0 0 0
8
+ 25.1520 -9.2040 5.5260 C 0 0 0 0 0
9
+ 27.4170 -5.6300 7.9790 C 0 0 0 0 0
10
+ 27.2170 -6.6230 7.1150 C 0 0 0 0 0
11
+ 26.8160 -3.8780 11.0720 C 0 0 0 0 0
12
+ 26.6710 -5.4400 9.1290 O 0 0 0 0 0
13
+ 27.5980 -2.8810 11.6620 C 0 0 0 0 0
14
+ 28.7180 -2.3760 11.0070 C 0 0 0 0 0
15
+ 29.0710 -2.8480 9.7490 C 0 0 0 0 0
16
+ 28.3150 -3.8510 9.1580 C 0 0 0 0 0
17
+ 25.3180 -10.0560 4.4880 F 0 0 0 0 0
18
+ 22.8410 -10.1400 5.9680 C 0 0 0 0 0
19
+ 22.8170 -11.0650 5.0050 N 0 0 0 0 0
20
+ 21.6520 -11.7400 5.0760 N 0 0 0 0 0
21
+ 20.9950 -11.2240 6.0630 N 0 0 0 0 0
22
+ 21.7030 -10.2210 6.6420 N 0 0 0 0 0
23
+ 26.1900 -8.3590 5.8210 C 0 0 0 0 0
24
+ 26.0630 -7.4730 6.8910 C 0 0 0 0 0
25
+ 28.4880 -4.6340 7.9210 C 0 0 0 0 0
26
+ 29.3400 -4.4970 6.9990 O 0 0 0 0 0
27
+ 27.2130 -4.3780 9.8290 C 0 0 0 0 0
28
+ 25.5720 -4.3070 11.7960 C 0 0 0 0 0
29
+ 25.1590 -3.6340 12.7520 O 0 0 0 0 0
30
+ 24.9460 -5.4160 11.3810 N 0 0 0 0 0
31
+ 24.7572 -6.7746 8.4538 H 0 0 0 0 0
32
+ 22.9229 -8.3089 7.8876 H 0 0 0 0 0
33
+ 28.0659 -6.8334 6.4644 H 0 0 0 0 0
34
+ 27.3282 -2.4949 12.6450 H 0 0 0 0 0
35
+ 29.3222 -1.6047 11.4847 H 0 0 0 0 0
36
+ 29.9353 -2.4338 9.2298 H 0 0 0 0 0
37
+ 27.1036 -8.3790 5.2268 H 0 0 0 0 0
38
+ 24.1002 -5.7321 11.8554 H 0 0 0 0 0
39
+ 25.3151 -5.9445 10.5905 H 0 0 0 0 0
40
+ 1 2 4 0 0 0
41
+ 20 1 4 0 0 0
42
+ 2 3 4 0 0 0
43
+ 3 4 4 0 0 0
44
+ 3 14 1 0 0 0
45
+ 4 13 1 0 0 0
46
+ 4 19 4 0 0 0
47
+ 5 6 2 0 0 0
48
+ 8 5 1 0 0 0
49
+ 5 21 1 0 0 0
50
+ 6 20 1 0 0 0
51
+ 7 9 4 0 0 0
52
+ 23 7 4 0 0 0
53
+ 7 24 1 0 0 0
54
+ 8 23 1 0 0 0
55
+ 9 10 4 0 0 0
56
+ 10 11 4 0 0 0
57
+ 11 12 4 0 0 0
58
+ 12 21 1 0 0 0
59
+ 12 23 4 0 0 0
60
+ 14 15 4 0 0 0
61
+ 14 18 4 0 0 0
62
+ 15 16 4 0 0 0
63
+ 16 17 4 0 0 0
64
+ 17 18 4 0 0 0
65
+ 19 20 4 0 0 0
66
+ 21 22 2 0 0 0
67
+ 24 25 2 0 0 0
68
+ 24 26 1 0 0 0
69
+ 1 27 1 0 0 0
70
+ 2 28 1 0 0 0
71
+ 6 29 1 0 0 0
72
+ 9 30 1 0 0 0
73
+ 10 31 1 0 0 0
74
+ 11 32 1 0 0 0
75
+ 19 33 1 0 0 0
76
+ 26 34 1 0 0 0
77
+ 26 35 1 0 0 0
78
+ M END
79
+ $$$$