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mace_off_24_sclj_v2

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  1. .gitattributes +4 -0
  2. analysis.ipynb +0 -0
  3. bulk_water/mace_md.log +20 -0
  4. bulk_water/minimised_system.pdb +1043 -0
  5. bulk_water/output.chk +3 -0
  6. bulk_water/output.chk# +3 -0
  7. bulk_water/output.dcd +3 -0
  8. bulk_water/output.h5 +3 -0
  9. bulk_water/output.pdb +0 -0
  10. bulk_water/output_wrapped_equil.pdb +1043 -0
  11. bulk_water/prepared_system.pdb +1043 -0
  12. checkpoints/sclj_run-123.model +3 -0
  13. checkpoints/sclj_run-123_epoch-149.pt +3 -0
  14. checkpoints/sclj_run-123_epoch-186_swa.pt +3 -0
  15. checkpoints/sclj_run-123_stagetwo.model +3 -0
  16. logs/sclj_run-123.log +263 -0
  17. logs/sclj_run-123_debug.log +3 -0
  18. results/sclj_run-123_train.txt +0 -0
  19. sclj.model +3 -0
  20. sclj_compiled.model +3 -0
  21. sclj_stagetwo.model +3 -0
  22. sclj_stagetwo_compiled.model +3 -0
  23. train.sh +59 -0
  24. valid_indices_123.txt +159 -0
.gitattributes CHANGED
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+ bulk_water/output.dcd filter=lfs diff=lfs merge=lfs -text
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+ bulk_water/output.chk\# filter=lfs diff=lfs merge=lfs -text
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bulk_water/mace_md.log ADDED
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bulk_water/minimised_system.pdb ADDED
@@ -0,0 +1,1043 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.1.2, 2025-04-01
2
+ CRYST1 25.000 25.000 25.000 60.00 60.00 90.00 P 1 1
3
+ HETATM 1 O1x UNK A 1 0.687 -0.948 -2.599 1.00 0.00 O
4
+ HETATM 2 H1x UNK A 1 0.545 -0.347 -1.854 1.00 0.00 H
5
+ HETATM 3 H2x UNK A 1 0.914 -1.817 -2.245 1.00 0.00 H
6
+ TER 4 UNK A 1
7
+ HETATM 5 O HOH B 1 -10.039 0.932 6.203 1.00 0.00 O
8
+ HETATM 6 H1 HOH B 1 -10.226 1.836 6.521 1.00 0.00 H
9
+ HETATM 7 H2 HOH B 1 -9.143 0.693 6.473 1.00 0.00 H
10
+ HETATM 8 O HOH B 2 6.486 4.299 -5.458 1.00 0.00 O
11
+ HETATM 9 H1 HOH B 2 6.306 3.466 -4.993 1.00 0.00 H
12
+ HETATM 10 H2 HOH B 2 5.754 4.474 -6.072 1.00 0.00 H
13
+ HETATM 11 O HOH B 3 -6.116 -5.620 0.398 1.00 0.00 O
14
+ HETATM 12 H1 HOH B 3 -6.980 -6.073 0.399 1.00 0.00 H
15
+ HETATM 13 H2 HOH B 3 -5.901 -5.428 -0.534 1.00 0.00 H
16
+ HETATM 14 O HOH B 4 2.511 5.232 7.055 1.00 0.00 O
17
+ HETATM 15 H1 HOH B 4 1.721 5.014 6.524 1.00 0.00 H
18
+ HETATM 16 H2 HOH B 4 3.226 5.371 6.409 1.00 0.00 H
19
+ HETATM 17 O HOH B 5 -13.169 2.563 0.065 1.00 0.00 O
20
+ HETATM 18 H1 HOH B 5 -13.078 3.300 -0.576 1.00 0.00 H
21
+ HETATM 19 H2 HOH B 5 -12.880 1.738 -0.362 1.00 0.00 H
22
+ HETATM 20 O HOH B 6 5.833 6.123 1.210 1.00 0.00 O
23
+ HETATM 21 H1 HOH B 6 5.661 5.407 1.846 1.00 0.00 H
24
+ HETATM 22 H2 HOH B 6 4.992 6.280 0.749 1.00 0.00 H
25
+ HETATM 23 O HOH B 7 -1.151 -2.578 -4.166 1.00 0.00 O
26
+ HETATM 24 H1 HOH B 7 -0.872 -1.737 -3.774 1.00 0.00 H
27
+ HETATM 25 H2 HOH B 7 -0.534 -3.209 -3.743 1.00 0.00 H
28
+ HETATM 26 O HOH B 8 9.426 -2.537 -1.751 1.00 0.00 O
29
+ HETATM 27 H1 HOH B 8 10.120 -2.393 -2.438 1.00 0.00 H
30
+ HETATM 28 H2 HOH B 8 9.306 -1.687 -1.317 1.00 0.00 H
31
+ HETATM 29 O HOH B 9 -6.607 1.229 -0.072 1.00 0.00 O
32
+ HETATM 30 H1 HOH B 9 -6.844 1.599 0.794 1.00 0.00 H
33
+ HETATM 31 H2 HOH B 9 -7.062 1.728 -0.781 1.00 0.00 H
34
+ HETATM 32 O HOH B 10 5.226 7.900 -8.105 1.00 0.00 O
35
+ HETATM 33 H1 HOH B 10 5.495 8.393 -7.303 1.00 0.00 H
36
+ HETATM 34 H2 HOH B 10 5.703 8.264 -8.863 1.00 0.00 H
37
+ HETATM 35 O HOH B 11 -3.417 5.414 -3.088 1.00 0.00 O
38
+ HETATM 36 H1 HOH B 11 -2.508 5.479 -2.779 1.00 0.00 H
39
+ HETATM 37 H2 HOH B 11 -3.927 5.100 -2.315 1.00 0.00 H
40
+ HETATM 38 O HOH B 12 -9.663 9.029 -4.639 1.00 0.00 O
41
+ HETATM 39 H1 HOH B 12 -8.967 9.619 -4.295 1.00 0.00 H
42
+ HETATM 40 H2 HOH B 12 -9.798 8.324 -3.982 1.00 0.00 H
43
+ HETATM 41 O HOH B 13 5.016 1.308 1.675 1.00 0.00 O
44
+ HETATM 42 H1 HOH B 13 4.559 1.278 0.819 1.00 0.00 H
45
+ HETATM 43 H2 HOH B 13 5.044 0.363 1.909 1.00 0.00 H
46
+ HETATM 44 O HOH B 14 1.675 0.776 -9.116 1.00 0.00 O
47
+ HETATM 45 H1 HOH B 14 1.262 -0.109 -9.172 1.00 0.00 H
48
+ HETATM 46 H2 HOH B 14 0.978 1.440 -9.206 1.00 0.00 H
49
+ HETATM 47 O HOH B 15 4.367 8.839 5.220 1.00 0.00 O
50
+ HETATM 48 H1 HOH B 15 4.445 9.508 4.522 1.00 0.00 H
51
+ HETATM 49 H2 HOH B 15 5.213 8.375 5.233 1.00 0.00 H
52
+ HETATM 50 O HOH B 16 -0.719 10.815 0.157 1.00 0.00 O
53
+ HETATM 51 H1 HOH B 16 -0.513 11.721 0.468 1.00 0.00 H
54
+ HETATM 52 H2 HOH B 16 -0.142 10.660 -0.616 1.00 0.00 H
55
+ HETATM 53 O HOH B 17 -12.147 -4.530 -2.990 1.00 0.00 O
56
+ HETATM 54 H1 HOH B 17 -11.792 -5.190 -3.603 1.00 0.00 H
57
+ HETATM 55 H2 HOH B 17 -11.401 -4.056 -2.576 1.00 0.00 H
58
+ HETATM 56 O HOH B 18 -8.415 -10.816 7.710 1.00 0.00 O
59
+ HETATM 57 H1 HOH B 18 -9.305 -11.215 7.673 1.00 0.00 H
60
+ HETATM 58 H2 HOH B 18 -8.017 -10.836 6.826 1.00 0.00 H
61
+ HETATM 59 O HOH B 19 1.999 -11.529 -0.645 1.00 0.00 O
62
+ HETATM 60 H1 HOH B 19 2.618 -10.849 -0.943 1.00 0.00 H
63
+ HETATM 61 H2 HOH B 19 2.404 -12.370 -0.918 1.00 0.00 H
64
+ HETATM 62 O HOH B 20 2.771 0.207 3.318 1.00 0.00 O
65
+ HETATM 63 H1 HOH B 20 1.828 0.346 3.537 1.00 0.00 H
66
+ HETATM 64 H2 HOH B 20 2.966 0.710 2.523 1.00 0.00 H
67
+ HETATM 65 O HOH B 21 -4.239 -5.914 -4.575 1.00 0.00 O
68
+ HETATM 66 H1 HOH B 21 -3.951 -5.165 -5.122 1.00 0.00 H
69
+ HETATM 67 H2 HOH B 21 -4.794 -5.554 -3.858 1.00 0.00 H
70
+ HETATM 68 O HOH B 22 11.679 -2.555 8.145 1.00 0.00 O
71
+ HETATM 69 H1 HOH B 22 12.113 -3.434 8.024 1.00 0.00 H
72
+ HETATM 70 H2 HOH B 22 11.291 -2.553 9.035 1.00 0.00 H
73
+ HETATM 71 O HOH B 23 -4.247 1.523 -1.293 1.00 0.00 O
74
+ HETATM 72 H1 HOH B 23 -4.980 1.294 -0.683 1.00 0.00 H
75
+ HETATM 73 H2 HOH B 23 -3.453 1.163 -0.896 1.00 0.00 H
76
+ HETATM 74 O HOH B 24 -3.205 -9.073 2.734 1.00 0.00 O
77
+ HETATM 75 H1 HOH B 24 -3.039 -9.667 1.976 1.00 0.00 H
78
+ HETATM 76 H2 HOH B 24 -2.364 -8.616 2.901 1.00 0.00 H
79
+ HETATM 77 O HOH B 25 3.300 0.482 -0.386 1.00 0.00 O
80
+ HETATM 78 H1 HOH B 25 2.423 0.872 -0.535 1.00 0.00 H
81
+ HETATM 79 H2 HOH B 25 3.132 -0.464 -0.208 1.00 0.00 H
82
+ HETATM 80 O HOH B 26 -4.559 4.723 4.116 1.00 0.00 O
83
+ HETATM 81 H1 HOH B 26 -5.176 5.366 4.507 1.00 0.00 H
84
+ HETATM 82 H2 HOH B 26 -4.863 3.852 4.422 1.00 0.00 H
85
+ HETATM 83 O HOH B 27 9.933 -8.774 -6.810 1.00 0.00 O
86
+ HETATM 84 H1 HOH B 27 9.570 -9.434 -7.420 1.00 0.00 H
87
+ HETATM 85 H2 HOH B 27 9.546 -7.897 -7.058 1.00 0.00 H
88
+ HETATM 86 O HOH B 28 9.006 8.424 6.227 1.00 0.00 O
89
+ HETATM 87 H1 HOH B 28 8.456 9.078 6.717 1.00 0.00 H
90
+ HETATM 88 H2 HOH B 28 9.272 8.842 5.381 1.00 0.00 H
91
+ HETATM 89 O HOH B 29 -7.662 -8.829 3.172 1.00 0.00 O
92
+ HETATM 90 H1 HOH B 29 -8.582 -8.878 2.881 1.00 0.00 H
93
+ HETATM 91 H2 HOH B 29 -7.540 -8.005 3.683 1.00 0.00 H
94
+ HETATM 92 O HOH B 30 -0.567 7.324 4.084 1.00 0.00 O
95
+ HETATM 93 H1 HOH B 30 -0.625 8.078 3.471 1.00 0.00 H
96
+ HETATM 94 H2 HOH B 30 0.385 7.213 4.252 1.00 0.00 H
97
+ HETATM 95 O HOH B 31 1.992 8.035 -1.790 1.00 0.00 O
98
+ HETATM 96 H1 HOH B 31 1.187 7.502 -1.887 1.00 0.00 H
99
+ HETATM 97 H2 HOH B 31 1.675 8.956 -1.881 1.00 0.00 H
100
+ HETATM 98 O HOH B 32 -7.578 2.306 -2.370 1.00 0.00 O
101
+ HETATM 99 H1 HOH B 32 -7.134 1.703 -2.987 1.00 0.00 H
102
+ HETATM 100 H2 HOH B 32 -8.532 2.094 -2.316 1.00 0.00 H
103
+ HETATM 101 O HOH B 33 -9.237 12.370 -2.219 1.00 0.00 O
104
+ HETATM 102 H1 HOH B 33 -9.303 11.657 -1.546 1.00 0.00 H
105
+ HETATM 103 H2 HOH B 33 -8.614 11.989 -2.869 1.00 0.00 H
106
+ HETATM 104 O HOH B 34 -2.998 -6.010 4.637 1.00 0.00 O
107
+ HETATM 105 H1 HOH B 34 -3.498 -6.613 5.227 1.00 0.00 H
108
+ HETATM 106 H2 HOH B 34 -3.566 -5.922 3.855 1.00 0.00 H
109
+ HETATM 107 O HOH B 35 -6.420 6.506 5.360 1.00 0.00 O
110
+ HETATM 108 H1 HOH B 35 -7.092 6.074 5.912 1.00 0.00 H
111
+ HETATM 109 H2 HOH B 35 -5.876 7.063 5.937 1.00 0.00 H
112
+ HETATM 110 O HOH B 36 -1.053 -7.252 3.221 1.00 0.00 O
113
+ HETATM 111 H1 HOH B 36 -0.242 -7.600 3.624 1.00 0.00 H
114
+ HETATM 112 H2 HOH B 36 -1.626 -6.880 3.921 1.00 0.00 H
115
+ HETATM 113 O HOH B 37 -1.294 2.370 2.720 1.00 0.00 O
116
+ HETATM 114 H1 HOH B 37 -2.196 2.067 2.565 1.00 0.00 H
117
+ HETATM 115 H2 HOH B 37 -1.405 3.251 3.116 1.00 0.00 H
118
+ HETATM 116 O HOH B 38 -1.709 -3.797 0.281 1.00 0.00 O
119
+ HETATM 117 H1 HOH B 38 -1.940 -4.716 0.504 1.00 0.00 H
120
+ HETATM 118 H2 HOH B 38 -2.243 -3.252 0.898 1.00 0.00 H
121
+ HETATM 119 O HOH B 39 2.747 6.284 -4.835 1.00 0.00 O
122
+ HETATM 120 H1 HOH B 39 3.283 5.945 -5.577 1.00 0.00 H
123
+ HETATM 121 H2 HOH B 39 3.212 6.039 -4.014 1.00 0.00 H
124
+ HETATM 122 O HOH B 40 -7.319 -11.232 -4.650 1.00 0.00 O
125
+ HETATM 123 H1 HOH B 40 -6.811 -11.259 -3.820 1.00 0.00 H
126
+ HETATM 124 H2 HOH B 40 -7.392 -10.303 -4.937 1.00 0.00 H
127
+ HETATM 125 O HOH B 41 -2.991 -3.820 -2.180 1.00 0.00 O
128
+ HETATM 126 H1 HOH B 41 -2.511 -3.722 -1.335 1.00 0.00 H
129
+ HETATM 127 H2 HOH B 41 -2.519 -3.289 -2.830 1.00 0.00 H
130
+ HETATM 128 O HOH B 42 -1.539 5.259 7.845 1.00 0.00 O
131
+ HETATM 129 H1 HOH B 42 -0.800 4.893 7.335 1.00 0.00 H
132
+ HETATM 130 H2 HOH B 42 -2.286 4.675 7.626 1.00 0.00 H
133
+ HETATM 131 O HOH B 43 -3.357 -2.428 1.962 1.00 0.00 O
134
+ HETATM 132 H1 HOH B 43 -3.076 -2.324 2.876 1.00 0.00 H
135
+ HETATM 133 H2 HOH B 43 -4.287 -2.721 1.983 1.00 0.00 H
136
+ HETATM 134 O HOH B 44 -3.562 12.096 -3.721 1.00 0.00 O
137
+ HETATM 135 H1 HOH B 44 -3.229 11.600 -2.951 1.00 0.00 H
138
+ HETATM 136 H2 HOH B 44 -2.812 12.532 -4.157 1.00 0.00 H
139
+ HETATM 137 O HOH B 45 -0.509 -11.082 -2.044 1.00 0.00 O
140
+ HETATM 138 H1 HOH B 45 0.244 -11.113 -1.440 1.00 0.00 H
141
+ HETATM 139 H2 HOH B 45 -0.164 -11.539 -2.827 1.00 0.00 H
142
+ HETATM 140 O HOH B 46 -10.869 -1.264 7.744 1.00 0.00 O
143
+ HETATM 141 H1 HOH B 46 -10.931 -0.483 7.176 1.00 0.00 H
144
+ HETATM 142 H2 HOH B 46 -11.753 -1.675 7.799 1.00 0.00 H
145
+ HETATM 143 O HOH B 47 -4.698 -6.679 2.521 1.00 0.00 O
146
+ HETATM 144 H1 HOH B 47 -5.071 -6.376 1.673 1.00 0.00 H
147
+ HETATM 145 H2 HOH B 47 -4.290 -7.550 2.384 1.00 0.00 H
148
+ HETATM 146 O HOH B 48 -8.593 -6.992 0.281 1.00 0.00 O
149
+ HETATM 147 H1 HOH B 48 -8.770 -7.752 0.856 1.00 0.00 H
150
+ HETATM 148 H2 HOH B 48 -8.436 -7.401 -0.592 1.00 0.00 H
151
+ HETATM 149 O HOH B 49 5.206 -1.476 1.666 1.00 0.00 O
152
+ HETATM 150 H1 HOH B 49 5.897 -1.398 0.983 1.00 0.00 H
153
+ HETATM 151 H2 HOH B 49 4.434 -1.866 1.213 1.00 0.00 H
154
+ HETATM 152 O HOH B 50 0.416 -9.747 -6.093 1.00 0.00 O
155
+ HETATM 153 H1 HOH B 50 0.244 -9.423 -6.990 1.00 0.00 H
156
+ HETATM 154 H2 HOH B 50 0.395 -8.956 -5.525 1.00 0.00 H
157
+ HETATM 155 O HOH B 51 3.377 -3.007 -5.665 1.00 0.00 O
158
+ HETATM 156 H1 HOH B 51 3.396 -3.495 -4.837 1.00 0.00 H
159
+ HETATM 157 H2 HOH B 51 3.858 -2.165 -5.502 1.00 0.00 H
160
+ HETATM 158 O HOH B 52 0.449 -1.713 -8.892 1.00 0.00 O
161
+ HETATM 159 H1 HOH B 52 -0.461 -1.538 -9.185 1.00 0.00 H
162
+ HETATM 160 H2 HOH B 52 0.455 -1.840 -7.928 1.00 0.00 H
163
+ HETATM 161 O HOH B 53 2.845 -5.833 0.067 1.00 0.00 O
164
+ HETATM 162 H1 HOH B 53 2.920 -6.364 0.886 1.00 0.00 H
165
+ HETATM 163 H2 HOH B 53 3.749 -5.563 -0.166 1.00 0.00 H
166
+ HETATM 164 O HOH B 54 3.235 6.580 0.116 1.00 0.00 O
167
+ HETATM 165 H1 HOH B 54 2.771 7.202 -0.483 1.00 0.00 H
168
+ HETATM 166 H2 HOH B 54 2.548 6.209 0.697 1.00 0.00 H
169
+ HETATM 167 O HOH B 55 6.681 7.097 4.921 1.00 0.00 O
170
+ HETATM 168 H1 HOH B 55 7.391 7.334 5.530 1.00 0.00 H
171
+ HETATM 169 H2 HOH B 55 6.885 7.543 4.074 1.00 0.00 H
172
+ HETATM 170 O HOH B 56 -5.115 2.225 5.375 1.00 0.00 O
173
+ HETATM 171 H1 HOH B 56 -5.724 1.985 6.096 1.00 0.00 H
174
+ HETATM 172 H2 HOH B 56 -4.735 1.393 5.045 1.00 0.00 H
175
+ HETATM 173 O HOH B 57 9.365 0.376 -0.826 1.00 0.00 O
176
+ HETATM 174 H1 HOH B 57 9.208 1.264 -0.442 1.00 0.00 H
177
+ HETATM 175 H2 HOH B 57 10.317 0.204 -0.696 1.00 0.00 H
178
+ HETATM 176 O HOH B 58 -10.972 -11.259 3.245 1.00 0.00 O
179
+ HETATM 177 H1 HOH B 58 -11.837 -11.455 2.837 1.00 0.00 H
180
+ HETATM 178 H2 HOH B 58 -10.569 -10.585 2.669 1.00 0.00 H
181
+ HETATM 179 O HOH B 59 0.139 0.442 4.092 1.00 0.00 O
182
+ HETATM 180 H1 HOH B 59 -0.394 1.116 3.625 1.00 0.00 H
183
+ HETATM 181 H2 HOH B 59 -0.410 -0.361 4.129 1.00 0.00 H
184
+ HETATM 182 O HOH B 60 -3.077 -3.788 -6.157 1.00 0.00 O
185
+ HETATM 183 H1 HOH B 60 -2.448 -4.056 -6.847 1.00 0.00 H
186
+ HETATM 184 H2 HOH B 60 -2.546 -3.261 -5.546 1.00 0.00 H
187
+ HETATM 185 O HOH B 61 -10.922 3.486 6.773 1.00 0.00 O
188
+ HETATM 186 H1 HOH B 61 -10.196 4.128 6.651 1.00 0.00 H
189
+ HETATM 187 H2 HOH B 61 -11.507 3.585 5.995 1.00 0.00 H
190
+ HETATM 188 O HOH B 62 -2.701 -10.645 0.530 1.00 0.00 O
191
+ HETATM 189 H1 HOH B 62 -1.809 -11.027 0.533 1.00 0.00 H
192
+ HETATM 190 H2 HOH B 62 -3.354 -11.350 0.362 1.00 0.00 H
193
+ HETATM 191 O HOH B 63 0.776 -3.911 -2.780 1.00 0.00 O
194
+ HETATM 192 H1 HOH B 63 1.521 -4.305 -3.251 1.00 0.00 H
195
+ HETATM 193 H2 HOH B 63 0.371 -4.637 -2.267 1.00 0.00 H
196
+ HETATM 194 O HOH B 64 7.812 1.627 2.368 1.00 0.00 O
197
+ HETATM 195 H1 HOH B 64 7.603 1.944 3.271 1.00 0.00 H
198
+ HETATM 196 H2 HOH B 64 6.944 1.483 1.962 1.00 0.00 H
199
+ HETATM 197 O HOH B 65 5.345 -10.899 8.895 1.00 0.00 O
200
+ HETATM 198 H1 HOH B 65 5.343 -10.318 9.662 1.00 0.00 H
201
+ HETATM 199 H2 HOH B 65 4.732 -11.650 9.107 1.00 0.00 H
202
+ HETATM 200 O HOH B 66 -8.710 12.265 4.009 1.00 0.00 O
203
+ HETATM 201 H1 HOH B 66 -8.064 12.856 4.436 1.00 0.00 H
204
+ HETATM 202 H2 HOH B 66 -9.499 12.800 3.826 1.00 0.00 H
205
+ HETATM 203 O HOH B 67 -7.068 1.902 2.572 1.00 0.00 O
206
+ HETATM 204 H1 HOH B 67 -7.550 2.608 3.035 1.00 0.00 H
207
+ HETATM 205 H2 HOH B 67 -7.150 1.111 3.133 1.00 0.00 H
208
+ HETATM 206 O HOH B 68 0.697 1.399 -0.856 1.00 0.00 O
209
+ HETATM 207 H1 HOH B 68 0.941 2.111 -1.493 1.00 0.00 H
210
+ HETATM 208 H2 HOH B 68 0.212 1.809 -0.137 1.00 0.00 H
211
+ HETATM 209 O HOH B 69 -3.983 -8.336 -0.410 1.00 0.00 O
212
+ HETATM 210 H1 HOH B 69 -3.429 -7.606 -0.087 1.00 0.00 H
213
+ HETATM 211 H2 HOH B 69 -3.429 -9.125 -0.275 1.00 0.00 H
214
+ HETATM 212 O HOH B 70 -10.355 -2.850 -1.646 1.00 0.00 O
215
+ HETATM 213 H1 HOH B 70 -10.302 -3.015 -0.684 1.00 0.00 H
216
+ HETATM 214 H2 HOH B 70 -9.444 -2.845 -1.985 1.00 0.00 H
217
+ HETATM 215 O HOH B 71 -3.963 3.534 -7.895 1.00 0.00 O
218
+ HETATM 216 H1 HOH B 71 -3.986 2.723 -8.442 1.00 0.00 H
219
+ HETATM 217 H2 HOH B 71 -3.199 4.056 -8.204 1.00 0.00 H
220
+ HETATM 218 O HOH B 72 -2.612 -9.604 -3.072 1.00 0.00 O
221
+ HETATM 219 H1 HOH B 72 -1.964 -10.016 -2.474 1.00 0.00 H
222
+ HETATM 220 H2 HOH B 72 -2.472 -10.107 -3.894 1.00 0.00 H
223
+ HETATM 221 O HOH B 73 -3.729 3.670 7.292 1.00 0.00 O
224
+ HETATM 222 H1 HOH B 73 -3.803 3.011 7.998 1.00 0.00 H
225
+ HETATM 223 H2 HOH B 73 -4.041 3.207 6.495 1.00 0.00 H
226
+ HETATM 224 O HOH B 74 6.145 3.990 -1.952 1.00 0.00 O
227
+ HETATM 225 H1 HOH B 74 6.822 4.553 -1.542 1.00 0.00 H
228
+ HETATM 226 H2 HOH B 74 5.372 4.538 -2.151 1.00 0.00 H
229
+ HETATM 227 O HOH B 75 13.072 3.832 2.126 1.00 0.00 O
230
+ HETATM 228 H1 HOH B 75 12.640 3.245 1.473 1.00 0.00 H
231
+ HETATM 229 H2 HOH B 75 14.012 3.740 1.884 1.00 0.00 H
232
+ HETATM 230 O HOH B 76 -7.056 -0.545 4.005 1.00 0.00 O
233
+ HETATM 231 H1 HOH B 76 -7.449 -0.809 4.854 1.00 0.00 H
234
+ HETATM 232 H2 HOH B 76 -6.094 -0.638 4.091 1.00 0.00 H
235
+ HETATM 233 O HOH B 77 2.685 -5.027 4.102 1.00 0.00 O
236
+ HETATM 234 H1 HOH B 77 2.796 -5.760 3.472 1.00 0.00 H
237
+ HETATM 235 H2 HOH B 77 3.569 -4.797 4.443 1.00 0.00 H
238
+ HETATM 236 O HOH B 78 -10.457 1.246 3.479 1.00 0.00 O
239
+ HETATM 237 H1 HOH B 78 -10.344 1.009 4.420 1.00 0.00 H
240
+ HETATM 238 H2 HOH B 78 -10.111 2.150 3.425 1.00 0.00 H
241
+ HETATM 239 O HOH B 79 -9.109 -0.697 2.038 1.00 0.00 O
242
+ HETATM 240 H1 HOH B 79 -9.587 0.039 2.462 1.00 0.00 H
243
+ HETATM 241 H2 HOH B 79 -8.388 -0.890 2.659 1.00 0.00 H
244
+ HETATM 242 O HOH B 80 -9.863 -9.375 1.440 1.00 0.00 O
245
+ HETATM 243 H1 HOH B 80 -10.776 -9.239 1.126 1.00 0.00 H
246
+ HETATM 244 H2 HOH B 80 -9.448 -9.985 0.797 1.00 0.00 H
247
+ HETATM 245 O HOH B 81 -8.883 3.745 3.673 1.00 0.00 O
248
+ HETATM 246 H1 HOH B 81 -8.765 4.159 4.535 1.00 0.00 H
249
+ HETATM 247 H2 HOH B 81 -8.909 4.474 3.024 1.00 0.00 H
250
+ HETATM 248 O HOH B 82 0.185 1.637 6.599 1.00 0.00 O
251
+ HETATM 249 H1 HOH B 82 0.336 1.127 5.783 1.00 0.00 H
252
+ HETATM 250 H2 HOH B 82 1.027 1.734 7.078 1.00 0.00 H
253
+ HETATM 251 O HOH B 83 -4.572 3.635 -5.129 1.00 0.00 O
254
+ HETATM 252 H1 HOH B 83 -3.920 4.147 -4.629 1.00 0.00 H
255
+ HETATM 253 H2 HOH B 83 -4.263 3.596 -6.053 1.00 0.00 H
256
+ HETATM 254 O HOH B 84 -5.437 5.614 8.350 1.00 0.00 O
257
+ HETATM 255 H1 HOH B 84 -6.054 5.014 8.796 1.00 0.00 H
258
+ HETATM 256 H2 HOH B 84 -4.910 5.018 7.791 1.00 0.00 H
259
+ HETATM 257 O HOH B 85 -4.174 -10.254 5.095 1.00 0.00 O
260
+ HETATM 258 H1 HOH B 85 -3.875 -9.914 4.232 1.00 0.00 H
261
+ HETATM 259 H2 HOH B 85 -3.372 -10.648 5.487 1.00 0.00 H
262
+ HETATM 260 O HOH B 86 -0.121 10.775 -5.883 1.00 0.00 O
263
+ HETATM 261 H1 HOH B 86 -1.026 10.582 -6.181 1.00 0.00 H
264
+ HETATM 262 H2 HOH B 86 0.348 9.936 -5.736 1.00 0.00 H
265
+ HETATM 263 O HOH B 87 7.018 -2.892 -3.127 1.00 0.00 O
266
+ HETATM 264 H1 HOH B 87 7.796 -2.784 -2.550 1.00 0.00 H
267
+ HETATM 265 H2 HOH B 87 7.020 -3.831 -3.391 1.00 0.00 H
268
+ HETATM 266 O HOH B 88 -7.057 4.436 -4.111 1.00 0.00 O
269
+ HETATM 267 H1 HOH B 88 -6.205 4.224 -4.537 1.00 0.00 H
270
+ HETATM 268 H2 HOH B 88 -7.204 3.742 -3.438 1.00 0.00 H
271
+ HETATM 269 O HOH B 89 4.562 -0.586 -5.434 1.00 0.00 O
272
+ HETATM 270 H1 HOH B 89 5.499 -0.512 -5.176 1.00 0.00 H
273
+ HETATM 271 H2 HOH B 89 4.030 -0.017 -4.848 1.00 0.00 H
274
+ HETATM 272 O HOH B 90 -6.234 -3.278 7.117 1.00 0.00 O
275
+ HETATM 273 H1 HOH B 90 -5.298 -3.063 7.127 1.00 0.00 H
276
+ HETATM 274 H2 HOH B 90 -6.430 -3.551 6.196 1.00 0.00 H
277
+ HETATM 275 O HOH B 91 -4.937 8.923 -6.395 1.00 0.00 O
278
+ HETATM 276 H1 HOH B 91 -5.578 8.309 -6.814 1.00 0.00 H
279
+ HETATM 277 H2 HOH B 91 -5.412 9.735 -6.174 1.00 0.00 H
280
+ HETATM 278 O HOH B 92 0.921 -12.564 -3.927 1.00 0.00 O
281
+ HETATM 279 H1 HOH B 92 1.701 -12.124 -4.296 1.00 0.00 H
282
+ HETATM 280 H2 HOH B 92 0.495 -13.043 -4.663 1.00 0.00 H
283
+ HETATM 281 O HOH B 93 -3.465 4.608 1.474 1.00 0.00 O
284
+ HETATM 282 H1 HOH B 93 -2.641 5.114 1.365 1.00 0.00 H
285
+ HETATM 283 H2 HOH B 93 -3.865 4.888 2.312 1.00 0.00 H
286
+ HETATM 284 O HOH B 94 -0.953 -4.507 -8.022 1.00 0.00 O
287
+ HETATM 285 H1 HOH B 94 -0.508 -3.787 -8.485 1.00 0.00 H
288
+ HETATM 286 H2 HOH B 94 -0.238 -5.078 -7.681 1.00 0.00 H
289
+ HETATM 287 O HOH B 95 -4.185 1.925 2.027 1.00 0.00 O
290
+ HETATM 288 H1 HOH B 95 -5.122 2.019 2.261 1.00 0.00 H
291
+ HETATM 289 H2 HOH B 95 -3.913 2.809 1.734 1.00 0.00 H
292
+ HETATM 290 O HOH B 96 2.183 -7.266 -2.092 1.00 0.00 O
293
+ HETATM 291 H1 HOH B 96 2.626 -8.126 -2.025 1.00 0.00 H
294
+ HETATM 292 H2 HOH B 96 2.406 -6.794 -1.254 1.00 0.00 H
295
+ HETATM 293 O HOH B 97 2.513 2.443 7.941 1.00 0.00 O
296
+ HETATM 294 H1 HOH B 97 2.673 3.344 7.617 1.00 0.00 H
297
+ HETATM 295 H2 HOH B 97 2.408 2.539 8.913 1.00 0.00 H
298
+ HETATM 296 O HOH B 98 7.038 -1.221 -0.357 1.00 0.00 O
299
+ HETATM 297 H1 HOH B 98 7.794 -0.617 -0.305 1.00 0.00 H
300
+ HETATM 298 H2 HOH B 98 6.485 -0.886 -1.090 1.00 0.00 H
301
+ HETATM 299 O HOH B 99 -8.378 -10.986 -0.157 1.00 0.00 O
302
+ HETATM 300 H1 HOH B 99 -7.547 -10.485 -0.157 1.00 0.00 H
303
+ HETATM 301 H2 HOH B 99 -8.527 -11.419 -1.016 1.00 0.00 H
304
+ HETATM 302 O HOH B 100 -9.556 3.031 0.894 1.00 0.00 O
305
+ HETATM 303 H1 HOH B 100 -9.791 2.780 -0.018 1.00 0.00 H
306
+ HETATM 304 H2 HOH B 100 -9.003 2.320 1.231 1.00 0.00 H
307
+ HETATM 305 O HOH B 101 1.769 -1.918 6.960 1.00 0.00 O
308
+ HETATM 306 H1 HOH B 101 2.385 -1.198 7.189 1.00 0.00 H
309
+ HETATM 307 H2 HOH B 101 1.898 -2.087 6.002 1.00 0.00 H
310
+ HETATM 308 O HOH B 102 -11.671 -9.886 5.574 1.00 0.00 O
311
+ HETATM 309 H1 HOH B 102 -11.379 -10.351 4.772 1.00 0.00 H
312
+ HETATM 310 H2 HOH B 102 -11.130 -9.074 5.603 1.00 0.00 H
313
+ HETATM 311 O HOH B 103 8.460 -11.040 4.907 1.00 0.00 O
314
+ HETATM 312 H1 HOH B 103 9.387 -11.056 5.196 1.00 0.00 H
315
+ HETATM 313 H2 HOH B 103 8.034 -10.188 5.121 1.00 0.00 H
316
+ HETATM 314 O HOH B 104 0.381 5.096 -4.024 1.00 0.00 O
317
+ HETATM 315 H1 HOH B 104 0.097 5.630 -3.264 1.00 0.00 H
318
+ HETATM 316 H2 HOH B 104 1.173 5.540 -4.387 1.00 0.00 H
319
+ HETATM 317 O HOH B 105 -6.455 4.587 -8.257 1.00 0.00 O
320
+ HETATM 318 H1 HOH B 105 -5.540 4.244 -8.181 1.00 0.00 H
321
+ HETATM 319 H2 HOH B 105 -6.757 4.365 -9.149 1.00 0.00 H
322
+ HETATM 320 O HOH B 106 -6.225 -9.566 0.833 1.00 0.00 O
323
+ HETATM 321 H1 HOH B 106 -5.540 -8.965 0.495 1.00 0.00 H
324
+ HETATM 322 H2 HOH B 106 -6.598 -9.191 1.649 1.00 0.00 H
325
+ HETATM 323 O HOH B 107 1.005 -3.761 0.947 1.00 0.00 O
326
+ HETATM 324 H1 HOH B 107 0.087 -3.748 0.610 1.00 0.00 H
327
+ HETATM 325 H2 HOH B 107 1.423 -4.572 0.625 1.00 0.00 H
328
+ HETATM 326 O HOH B 108 4.966 0.489 5.055 1.00 0.00 O
329
+ HETATM 327 H1 HOH B 108 4.200 0.501 4.454 1.00 0.00 H
330
+ HETATM 328 H2 HOH B 108 4.571 0.335 5.940 1.00 0.00 H
331
+ HETATM 329 O HOH B 109 5.182 -8.765 -8.196 1.00 0.00 O
332
+ HETATM 330 H1 HOH B 109 4.448 -8.133 -8.305 1.00 0.00 H
333
+ HETATM 331 H2 HOH B 109 5.171 -9.022 -7.258 1.00 0.00 H
334
+ HETATM 332 O HOH B 110 -6.893 -1.031 -4.934 1.00 0.00 O
335
+ HETATM 333 H1 HOH B 110 -7.710 -0.559 -5.168 1.00 0.00 H
336
+ HETATM 334 H2 HOH B 110 -6.304 -0.325 -4.627 1.00 0.00 H
337
+ HETATM 335 O HOH B 111 8.355 -0.491 8.865 1.00 0.00 O
338
+ HETATM 336 H1 HOH B 111 8.535 -1.212 8.217 1.00 0.00 H
339
+ HETATM 337 H2 HOH B 111 8.895 0.239 8.525 1.00 0.00 H
340
+ HETATM 338 O HOH B 112 3.129 -2.227 0.029 1.00 0.00 O
341
+ HETATM 339 H1 HOH B 112 2.352 -2.745 0.313 1.00 0.00 H
342
+ HETATM 340 H2 HOH B 112 3.489 -2.622 -0.787 1.00 0.00 H
343
+ HETATM 341 O HOH B 113 0.807 -2.097 -6.217 1.00 0.00 O
344
+ HETATM 342 H1 HOH B 113 0.159 -2.386 -5.561 1.00 0.00 H
345
+ HETATM 343 H2 HOH B 113 1.670 -2.501 -6.006 1.00 0.00 H
346
+ HETATM 344 O HOH B 114 -1.742 4.851 4.059 1.00 0.00 O
347
+ HETATM 345 H1 HOH B 114 -2.698 4.870 4.244 1.00 0.00 H
348
+ HETATM 346 H2 HOH B 114 -1.479 5.769 3.867 1.00 0.00 H
349
+ HETATM 347 O HOH B 115 2.806 8.477 7.401 1.00 0.00 O
350
+ HETATM 348 H1 HOH B 115 2.638 7.528 7.398 1.00 0.00 H
351
+ HETATM 349 H2 HOH B 115 3.315 8.652 6.583 1.00 0.00 H
352
+ HETATM 350 O HOH B 116 -5.470 -8.698 -2.745 1.00 0.00 O
353
+ HETATM 351 H1 HOH B 116 -4.771 -8.437 -2.119 1.00 0.00 H
354
+ HETATM 352 H2 HOH B 116 -5.136 -8.580 -3.645 1.00 0.00 H
355
+ HETATM 353 O HOH B 117 9.282 4.143 -6.084 1.00 0.00 O
356
+ HETATM 354 H1 HOH B 117 9.559 4.999 -6.454 1.00 0.00 H
357
+ HETATM 355 H2 HOH B 117 8.329 4.229 -5.908 1.00 0.00 H
358
+ HETATM 356 O HOH B 118 -6.046 -3.256 1.885 1.00 0.00 O
359
+ HETATM 357 H1 HOH B 118 -6.453 -2.586 1.310 1.00 0.00 H
360
+ HETATM 358 H2 HOH B 118 -6.096 -4.083 1.367 1.00 0.00 H
361
+ HETATM 359 O HOH B 119 7.287 -0.831 -4.967 1.00 0.00 O
362
+ HETATM 360 H1 HOH B 119 7.894 -0.219 -4.534 1.00 0.00 H
363
+ HETATM 361 H2 HOH B 119 7.275 -1.635 -4.413 1.00 0.00 H
364
+ HETATM 362 O HOH B 120 1.935 -2.343 4.252 1.00 0.00 O
365
+ HETATM 363 H1 HOH B 120 2.445 -1.722 3.717 1.00 0.00 H
366
+ HETATM 364 H2 HOH B 120 2.171 -3.245 3.986 1.00 0.00 H
367
+ HETATM 365 O HOH B 121 -5.834 7.998 1.552 1.00 0.00 O
368
+ HETATM 366 H1 HOH B 121 -6.540 8.135 2.207 1.00 0.00 H
369
+ HETATM 367 H2 HOH B 121 -6.135 7.252 0.990 1.00 0.00 H
370
+ HETATM 368 O HOH B 122 -1.996 -6.560 0.624 1.00 0.00 O
371
+ HETATM 369 H1 HOH B 122 -1.296 -6.551 -0.054 1.00 0.00 H
372
+ HETATM 370 H2 HOH B 122 -1.594 -6.839 1.462 1.00 0.00 H
373
+ HETATM 371 O HOH B 123 -2.788 10.446 4.132 1.00 0.00 O
374
+ HETATM 372 H1 HOH B 123 -2.465 10.680 5.032 1.00 0.00 H
375
+ HETATM 373 H2 HOH B 123 -3.261 11.223 3.823 1.00 0.00 H
376
+ HETATM 374 O HOH B 124 -5.474 1.227 -3.865 1.00 0.00 O
377
+ HETATM 375 H1 HOH B 124 -5.104 1.957 -4.390 1.00 0.00 H
378
+ HETATM 376 H2 HOH B 124 -4.925 1.193 -3.066 1.00 0.00 H
379
+ HETATM 377 O HOH B 125 -3.173 7.808 2.531 1.00 0.00 O
380
+ HETATM 378 H1 HOH B 125 -4.089 7.837 2.202 1.00 0.00 H
381
+ HETATM 379 H2 HOH B 125 -3.028 8.650 2.975 1.00 0.00 H
382
+ HETATM 380 O HOH B 126 6.686 -5.585 -3.343 1.00 0.00 O
383
+ HETATM 381 H1 HOH B 126 7.530 -6.056 -3.239 1.00 0.00 H
384
+ HETATM 382 H2 HOH B 126 6.234 -5.943 -4.129 1.00 0.00 H
385
+ HETATM 383 O HOH B 127 -5.560 -2.460 -7.310 1.00 0.00 O
386
+ HETATM 384 H1 HOH B 127 -4.820 -2.931 -6.904 1.00 0.00 H
387
+ HETATM 385 H2 HOH B 127 -5.974 -1.950 -6.597 1.00 0.00 H
388
+ HETATM 386 O HOH B 128 -9.010 -6.742 -4.406 1.00 0.00 O
389
+ HETATM 387 H1 HOH B 128 -8.663 -7.001 -3.538 1.00 0.00 H
390
+ HETATM 388 H2 HOH B 128 -9.977 -6.920 -4.352 1.00 0.00 H
391
+ HETATM 389 O HOH B 129 10.846 -0.063 -5.290 1.00 0.00 O
392
+ HETATM 390 H1 HOH B 129 10.241 0.365 -4.661 1.00 0.00 H
393
+ HETATM 391 H2 HOH B 129 10.603 0.359 -6.136 1.00 0.00 H
394
+ HETATM 392 O HOH B 130 7.868 4.880 9.010 1.00 0.00 O
395
+ HETATM 393 H1 HOH B 130 8.746 5.283 8.966 1.00 0.00 H
396
+ HETATM 394 H2 HOH B 130 7.747 4.580 9.919 1.00 0.00 H
397
+ HETATM 395 O HOH B 131 5.088 -4.173 5.151 1.00 0.00 O
398
+ HETATM 396 H1 HOH B 131 5.364 -3.270 4.897 1.00 0.00 H
399
+ HETATM 397 H2 HOH B 131 5.054 -4.167 6.124 1.00 0.00 H
400
+ HETATM 398 O HOH B 132 4.995 -9.293 -5.427 1.00 0.00 O
401
+ HETATM 399 H1 HOH B 132 5.724 -9.737 -4.971 1.00 0.00 H
402
+ HETATM 400 H2 HOH B 132 4.222 -9.905 -5.403 1.00 0.00 H
403
+ HETATM 401 O HOH B 133 -2.542 -6.958 8.159 1.00 0.00 O
404
+ HETATM 402 H1 HOH B 133 -3.350 -7.219 7.688 1.00 0.00 H
405
+ HETATM 403 H2 HOH B 133 -2.803 -6.587 9.017 1.00 0.00 H
406
+ HETATM 404 O HOH B 134 -1.715 -1.747 4.421 1.00 0.00 O
407
+ HETATM 405 H1 HOH B 134 -1.281 -2.535 4.038 1.00 0.00 H
408
+ HETATM 406 H2 HOH B 134 -1.561 -1.846 5.381 1.00 0.00 H
409
+ HETATM 407 O HOH B 135 8.901 -2.256 4.339 1.00 0.00 O
410
+ HETATM 408 H1 HOH B 135 7.937 -2.177 4.225 1.00 0.00 H
411
+ HETATM 409 H2 HOH B 135 9.286 -1.488 3.889 1.00 0.00 H
412
+ HETATM 410 O HOH B 136 -6.951 11.197 -8.728 1.00 0.00 O
413
+ HETATM 411 H1 HOH B 136 -7.414 11.071 -7.878 1.00 0.00 H
414
+ HETATM 412 H2 HOH B 136 -6.050 11.513 -8.567 1.00 0.00 H
415
+ HETATM 413 O HOH B 137 -9.426 6.213 -7.588 1.00 0.00 O
416
+ HETATM 414 H1 HOH B 137 -9.831 6.994 -7.998 1.00 0.00 H
417
+ HETATM 415 H2 HOH B 137 -8.503 6.486 -7.440 1.00 0.00 H
418
+ HETATM 416 O HOH B 138 -9.212 0.594 -5.479 1.00 0.00 O
419
+ HETATM 417 H1 HOH B 138 -10.060 0.404 -5.034 1.00 0.00 H
420
+ HETATM 418 H2 HOH B 138 -9.187 1.558 -5.582 1.00 0.00 H
421
+ HETATM 419 O HOH B 139 6.949 -8.772 5.101 1.00 0.00 O
422
+ HETATM 420 H1 HOH B 139 7.494 -7.969 5.173 1.00 0.00 H
423
+ HETATM 421 H2 HOH B 139 6.262 -8.743 5.787 1.00 0.00 H
424
+ HETATM 422 O HOH B 140 -9.731 -3.317 3.943 1.00 0.00 O
425
+ HETATM 423 H1 HOH B 140 -10.335 -2.611 4.226 1.00 0.00 H
426
+ HETATM 424 H2 HOH B 140 -9.818 -3.344 2.977 1.00 0.00 H
427
+ HETATM 425 O HOH B 141 -1.911 -11.218 -5.230 1.00 0.00 O
428
+ HETATM 426 H1 HOH B 141 -2.524 -11.038 -5.970 1.00 0.00 H
429
+ HETATM 427 H2 HOH B 141 -1.051 -10.861 -5.496 1.00 0.00 H
430
+ HETATM 428 O HOH B 142 -8.220 -1.264 6.557 1.00 0.00 O
431
+ HETATM 429 H1 HOH B 142 -9.067 -1.566 6.915 1.00 0.00 H
432
+ HETATM 430 H2 HOH B 142 -7.543 -1.833 6.955 1.00 0.00 H
433
+ HETATM 431 O HOH B 143 -4.731 4.297 -0.922 1.00 0.00 O
434
+ HETATM 432 H1 HOH B 143 -4.602 3.349 -1.101 1.00 0.00 H
435
+ HETATM 433 H2 HOH B 143 -4.226 4.465 -0.105 1.00 0.00 H
436
+ HETATM 434 O HOH B 144 1.277 0.672 -6.300 1.00 0.00 O
437
+ HETATM 435 H1 HOH B 144 1.559 0.841 -7.212 1.00 0.00 H
438
+ HETATM 436 H2 HOH B 144 1.036 -0.269 -6.284 1.00 0.00 H
439
+ HETATM 437 O HOH B 145 -5.543 -4.789 -2.275 1.00 0.00 O
440
+ HETATM 438 H1 HOH B 145 -6.231 -4.116 -2.414 1.00 0.00 H
441
+ HETATM 439 H2 HOH B 145 -4.699 -4.308 -2.173 1.00 0.00 H
442
+ HETATM 440 O HOH B 146 7.531 -3.931 -7.068 1.00 0.00 O
443
+ HETATM 441 H1 HOH B 146 8.031 -4.755 -6.957 1.00 0.00 H
444
+ HETATM 442 H2 HOH B 146 8.013 -3.458 -7.766 1.00 0.00 H
445
+ HETATM 443 O HOH B 147 -7.673 6.492 -2.453 1.00 0.00 O
446
+ HETATM 444 H1 HOH B 147 -7.288 7.380 -2.486 1.00 0.00 H
447
+ HETATM 445 H2 HOH B 147 -7.269 5.907 -3.124 1.00 0.00 H
448
+ HETATM 446 O HOH B 148 -4.493 -7.707 6.220 1.00 0.00 O
449
+ HETATM 447 H1 HOH B 148 -5.356 -7.398 5.897 1.00 0.00 H
450
+ HETATM 448 H2 HOH B 148 -4.412 -8.630 5.909 1.00 0.00 H
451
+ HETATM 449 O HOH B 149 3.643 5.192 -2.407 1.00 0.00 O
452
+ HETATM 450 H1 HOH B 149 3.050 4.419 -2.397 1.00 0.00 H
453
+ HETATM 451 H2 HOH B 149 3.537 5.628 -1.547 1.00 0.00 H
454
+ HETATM 452 O HOH B 150 2.347 -12.860 4.752 1.00 0.00 O
455
+ HETATM 453 H1 HOH B 150 2.403 -13.662 4.192 1.00 0.00 H
456
+ HETATM 454 H2 HOH B 150 2.310 -13.184 5.656 1.00 0.00 H
457
+ HETATM 455 O HOH B 151 1.225 5.709 1.865 1.00 0.00 O
458
+ HETATM 456 H1 HOH B 151 1.566 6.213 2.641 1.00 0.00 H
459
+ HETATM 457 H2 HOH B 151 1.094 4.808 2.168 1.00 0.00 H
460
+ HETATM 458 O HOH B 152 3.661 9.442 0.910 1.00 0.00 O
461
+ HETATM 459 H1 HOH B 152 3.510 9.932 0.085 1.00 0.00 H
462
+ HETATM 460 H2 HOH B 152 3.668 8.508 0.670 1.00 0.00 H
463
+ HETATM 461 O HOH B 153 3.729 0.041 7.414 1.00 0.00 O
464
+ HETATM 462 H1 HOH B 153 3.421 0.919 7.706 1.00 0.00 H
465
+ HETATM 463 H2 HOH B 153 4.380 -0.306 8.054 1.00 0.00 H
466
+ HETATM 464 O HOH B 154 -1.724 5.031 -8.680 1.00 0.00 O
467
+ HETATM 465 H1 HOH B 154 -1.850 5.820 -9.224 1.00 0.00 H
468
+ HETATM 466 H2 HOH B 154 -1.552 5.337 -7.764 1.00 0.00 H
469
+ HETATM 467 O HOH B 155 2.688 8.874 -8.327 1.00 0.00 O
470
+ HETATM 468 H1 HOH B 155 2.827 9.810 -8.521 1.00 0.00 H
471
+ HETATM 469 H2 HOH B 155 3.589 8.488 -8.278 1.00 0.00 H
472
+ HETATM 470 O HOH B 156 -1.019 -2.206 7.090 1.00 0.00 O
473
+ HETATM 471 H1 HOH B 156 -0.057 -2.044 7.098 1.00 0.00 H
474
+ HETATM 472 H2 HOH B 156 -1.136 -3.172 7.107 1.00 0.00 H
475
+ HETATM 473 O HOH B 157 6.836 2.488 4.762 1.00 0.00 O
476
+ HETATM 474 H1 HOH B 157 7.337 2.732 5.563 1.00 0.00 H
477
+ HETATM 475 H2 HOH B 157 6.181 1.802 5.000 1.00 0.00 H
478
+ HETATM 476 O HOH B 158 2.855 -10.938 -5.406 1.00 0.00 O
479
+ HETATM 477 H1 HOH B 158 2.939 -11.600 -6.109 1.00 0.00 H
480
+ HETATM 478 H2 HOH B 158 2.040 -10.466 -5.662 1.00 0.00 H
481
+ HETATM 479 O HOH B 159 -1.352 -4.973 6.656 1.00 0.00 O
482
+ HETATM 480 H1 HOH B 159 -1.753 -5.631 7.259 1.00 0.00 H
483
+ HETATM 481 H2 HOH B 159 -1.879 -5.053 5.846 1.00 0.00 H
484
+ HETATM 482 O HOH B 160 -11.333 -6.395 0.746 1.00 0.00 O
485
+ HETATM 483 H1 HOH B 160 -11.905 -6.553 -0.022 1.00 0.00 H
486
+ HETATM 484 H2 HOH B 160 -10.408 -6.459 0.450 1.00 0.00 H
487
+ HETATM 485 O HOH B 161 -8.996 5.935 1.880 1.00 0.00 O
488
+ HETATM 486 H1 HOH B 161 -8.666 6.727 2.334 1.00 0.00 H
489
+ HETATM 487 H2 HOH B 161 -8.293 5.701 1.245 1.00 0.00 H
490
+ HETATM 488 O HOH B 162 1.772 3.066 -2.693 1.00 0.00 O
491
+ HETATM 489 H1 HOH B 162 2.118 2.332 -3.244 1.00 0.00 H
492
+ HETATM 490 H2 HOH B 162 1.200 3.618 -3.260 1.00 0.00 H
493
+ HETATM 491 O HOH B 163 -11.820 -7.758 3.181 1.00 0.00 O
494
+ HETATM 492 H1 HOH B 163 -11.554 -7.337 2.348 1.00 0.00 H
495
+ HETATM 493 H2 HOH B 163 -11.311 -7.319 3.872 1.00 0.00 H
496
+ HETATM 494 O HOH B 164 0.941 -6.441 -7.274 1.00 0.00 O
497
+ HETATM 495 H1 HOH B 164 0.575 -7.217 -7.738 1.00 0.00 H
498
+ HETATM 496 H2 HOH B 164 0.877 -6.654 -6.326 1.00 0.00 H
499
+ HETATM 497 O HOH B 165 -1.608 8.910 -2.989 1.00 0.00 O
500
+ HETATM 498 H1 HOH B 165 -2.144 8.576 -3.734 1.00 0.00 H
501
+ HETATM 499 H2 HOH B 165 -2.219 9.427 -2.427 1.00 0.00 H
502
+ HETATM 500 O HOH B 166 0.488 -7.344 -4.683 1.00 0.00 O
503
+ HETATM 501 H1 HOH B 166 1.072 -7.262 -3.922 1.00 0.00 H
504
+ HETATM 502 H2 HOH B 166 -0.426 -7.181 -4.351 1.00 0.00 H
505
+ HETATM 503 O HOH B 167 -12.199 9.907 -4.757 1.00 0.00 O
506
+ HETATM 504 H1 HOH B 167 -11.271 9.589 -4.703 1.00 0.00 H
507
+ HETATM 505 H2 HOH B 167 -12.511 9.539 -5.600 1.00 0.00 H
508
+ HETATM 506 O HOH B 168 2.172 7.153 3.931 1.00 0.00 O
509
+ HETATM 507 H1 HOH B 168 2.354 8.102 3.779 1.00 0.00 H
510
+ HETATM 508 H2 HOH B 168 2.966 6.770 4.345 1.00 0.00 H
511
+ HETATM 509 O HOH B 169 -8.411 9.771 7.813 1.00 0.00 O
512
+ HETATM 510 H1 HOH B 169 -8.199 10.556 8.344 1.00 0.00 H
513
+ HETATM 511 H2 HOH B 169 -8.141 9.028 8.362 1.00 0.00 H
514
+ HETATM 512 O HOH B 170 -7.178 9.130 -1.744 1.00 0.00 O
515
+ HETATM 513 H1 HOH B 170 -6.462 9.486 -1.182 1.00 0.00 H
516
+ HETATM 514 H2 HOH B 170 -7.997 9.343 -1.262 1.00 0.00 H
517
+ HETATM 515 O HOH B 171 -10.343 6.949 -2.896 1.00 0.00 O
518
+ HETATM 516 H1 HOH B 171 -10.758 6.985 -2.018 1.00 0.00 H
519
+ HETATM 517 H2 HOH B 171 -9.435 6.636 -2.721 1.00 0.00 H
520
+ HETATM 518 O HOH B 172 -6.737 7.221 -7.598 1.00 0.00 O
521
+ HETATM 519 H1 HOH B 172 -6.980 7.671 -8.429 1.00 0.00 H
522
+ HETATM 520 H2 HOH B 172 -6.485 6.308 -7.850 1.00 0.00 H
523
+ HETATM 521 O HOH B 173 -5.669 11.607 -5.529 1.00 0.00 O
524
+ HETATM 522 H1 HOH B 173 -6.182 12.429 -5.462 1.00 0.00 H
525
+ HETATM 523 H2 HOH B 173 -4.905 11.725 -4.936 1.00 0.00 H
526
+ HETATM 524 O HOH B 174 -1.875 11.154 6.620 1.00 0.00 O
527
+ HETATM 525 H1 HOH B 174 -2.502 10.838 7.300 1.00 0.00 H
528
+ HETATM 526 H2 HOH B 174 -1.046 10.680 6.831 1.00 0.00 H
529
+ HETATM 527 O HOH B 175 -1.942 -7.059 -3.553 1.00 0.00 O
530
+ HETATM 528 H1 HOH B 175 -2.726 -6.567 -3.869 1.00 0.00 H
531
+ HETATM 529 H2 HOH B 175 -2.235 -7.983 -3.367 1.00 0.00 H
532
+ HETATM 530 O HOH B 176 -7.849 8.029 3.522 1.00 0.00 O
533
+ HETATM 531 H1 HOH B 176 -8.342 8.697 4.025 1.00 0.00 H
534
+ HETATM 532 H2 HOH B 176 -7.372 7.503 4.195 1.00 0.00 H
535
+ HETATM 533 O HOH B 177 -9.160 3.541 -5.723 1.00 0.00 O
536
+ HETATM 534 H1 HOH B 177 -9.243 4.051 -6.534 1.00 0.00 H
537
+ HETATM 535 H2 HOH B 177 -8.411 3.939 -5.236 1.00 0.00 H
538
+ HETATM 536 O HOH B 178 -6.840 5.841 0.089 1.00 0.00 O
539
+ HETATM 537 H1 HOH B 178 -7.200 6.093 -0.786 1.00 0.00 H
540
+ HETATM 538 H2 HOH B 178 -6.197 5.147 -0.146 1.00 0.00 H
541
+ HETATM 539 O HOH B 179 -11.338 6.132 -5.435 1.00 0.00 O
542
+ HETATM 540 H1 HOH B 179 -11.039 6.358 -4.539 1.00 0.00 H
543
+ HETATM 541 H2 HOH B 179 -10.541 6.082 -5.982 1.00 0.00 H
544
+ HETATM 542 O HOH B 180 -0.150 -11.704 1.101 1.00 0.00 O
545
+ HETATM 543 H1 HOH B 180 0.711 -11.515 0.693 1.00 0.00 H
546
+ HETATM 544 H2 HOH B 180 -0.056 -11.613 2.067 1.00 0.00 H
547
+ HETATM 545 O HOH B 181 -2.540 10.270 -7.212 1.00 0.00 O
548
+ HETATM 546 H1 HOH B 181 -3.222 9.620 -6.977 1.00 0.00 H
549
+ HETATM 547 H2 HOH B 181 -3.053 10.999 -7.598 1.00 0.00 H
550
+ HETATM 548 O HOH B 182 -11.427 3.198 -3.935 1.00 0.00 O
551
+ HETATM 549 H1 HOH B 182 -12.339 3.515 -4.055 1.00 0.00 H
552
+ HETATM 550 H2 HOH B 182 -10.865 3.601 -4.612 1.00 0.00 H
553
+ HETATM 551 O HOH B 183 3.538 11.197 -1.349 1.00 0.00 O
554
+ HETATM 552 H1 HOH B 183 3.639 10.972 -2.294 1.00 0.00 H
555
+ HETATM 553 H2 HOH B 183 4.381 11.546 -1.032 1.00 0.00 H
556
+ HETATM 554 O HOH B 184 -7.935 11.621 1.404 1.00 0.00 O
557
+ HETATM 555 H1 HOH B 184 -8.155 11.784 2.338 1.00 0.00 H
558
+ HETATM 556 H2 HOH B 184 -8.015 12.482 0.966 1.00 0.00 H
559
+ HETATM 557 O HOH B 185 -0.524 9.682 2.605 1.00 0.00 O
560
+ HETATM 558 H1 HOH B 185 -0.607 9.969 1.668 1.00 0.00 H
561
+ HETATM 559 H2 HOH B 185 -1.213 10.155 3.100 1.00 0.00 H
562
+ HETATM 560 O HOH B 186 -9.487 9.811 5.147 1.00 0.00 O
563
+ HETATM 561 H1 HOH B 186 -9.165 10.673 4.834 1.00 0.00 H
564
+ HETATM 562 H2 HOH B 186 -9.169 9.744 6.065 1.00 0.00 H
565
+ HETATM 563 O HOH B 187 8.729 -10.846 -8.449 1.00 0.00 O
566
+ HETATM 564 H1 HOH B 187 9.359 -11.426 -8.931 1.00 0.00 H
567
+ HETATM 565 H2 HOH B 187 8.288 -11.367 -7.754 1.00 0.00 H
568
+ HETATM 566 O HOH B 188 -7.863 -0.221 10.574 1.00 0.00 O
569
+ HETATM 567 H1 HOH B 188 -13.295 7.678 4.768 1.00 0.00 H
570
+ HETATM 568 H2 HOH B 188 -14.878 8.546 6.772 1.00 0.00 H
571
+ HETATM 569 O HOH B 189 -5.051 12.947 0.182 1.00 0.00 O
572
+ HETATM 570 H1 HOH B 189 -5.508 13.666 0.646 1.00 0.00 H
573
+ HETATM 571 H2 HOH B 189 -5.262 13.102 -0.759 1.00 0.00 H
574
+ HETATM 572 O HOH B 190 -1.670 -11.174 5.920 1.00 0.00 O
575
+ HETATM 573 H1 HOH B 190 -1.690 -12.033 6.379 1.00 0.00 H
576
+ HETATM 574 H2 HOH B 190 -1.273 -10.505 6.510 1.00 0.00 H
577
+ HETATM 575 O HOH B 191 -9.368 10.298 -0.456 1.00 0.00 O
578
+ HETATM 576 H1 HOH B 191 -8.998 10.663 0.373 1.00 0.00 H
579
+ HETATM 577 H2 HOH B 191 -10.324 10.157 -0.354 1.00 0.00 H
580
+ HETATM 578 O HOH B 192 -5.293 10.160 -0.039 1.00 0.00 O
581
+ HETATM 579 H1 HOH B 192 -5.528 11.031 0.316 1.00 0.00 H
582
+ HETATM 580 H2 HOH B 192 -5.491 9.478 0.632 1.00 0.00 H
583
+ HETATM 581 O HOH B 193 -1.604 5.577 -6.035 1.00 0.00 O
584
+ HETATM 582 H1 HOH B 193 -2.078 6.344 -5.684 1.00 0.00 H
585
+ HETATM 583 H2 HOH B 193 -0.902 5.372 -5.396 1.00 0.00 H
586
+ HETATM 584 O HOH B 194 1.522 -12.511 -7.358 1.00 0.00 O
587
+ HETATM 585 H1 HOH B 194 0.921 -13.181 -6.938 1.00 0.00 H
588
+ HETATM 586 H2 HOH B 194 0.864 -11.819 -7.535 1.00 0.00 H
589
+ HETATM 587 O HOH B 195 -9.888 -11.922 -5.431 1.00 0.00 O
590
+ HETATM 588 H1 HOH B 195 -9.049 -11.736 -4.969 1.00 0.00 H
591
+ HETATM 589 H2 HOH B 195 -10.572 -11.989 -4.753 1.00 0.00 H
592
+ HETATM 590 O HOH B 196 -2.983 10.632 -1.435 1.00 0.00 O
593
+ HETATM 591 H1 HOH B 196 -3.780 10.421 -0.912 1.00 0.00 H
594
+ HETATM 592 H2 HOH B 196 -2.268 10.807 -0.797 1.00 0.00 H
595
+ HETATM 593 O HOH B 197 -4.429 8.473 6.215 1.00 0.00 O
596
+ HETATM 594 H1 HOH B 197 -3.544 8.074 6.367 1.00 0.00 H
597
+ HETATM 595 H2 HOH B 197 -4.317 8.953 5.388 1.00 0.00 H
598
+ HETATM 596 O HOH B 198 0.107 -11.361 3.821 1.00 0.00 O
599
+ HETATM 597 H1 HOH B 198 0.825 -11.896 4.196 1.00 0.00 H
600
+ HETATM 598 H2 HOH B 198 -0.579 -11.310 4.519 1.00 0.00 H
601
+ HETATM 599 O HOH B 199 2.172 9.837 3.199 1.00 0.00 O
602
+ HETATM 600 H1 HOH B 199 1.222 9.872 2.974 1.00 0.00 H
603
+ HETATM 601 H2 HOH B 199 2.659 9.790 2.352 1.00 0.00 H
604
+ HETATM 602 O HOH B 200 4.885 -0.421 -8.291 1.00 0.00 O
605
+ HETATM 603 H1 HOH B 200 4.615 0.377 -8.778 1.00 0.00 H
606
+ HETATM 604 H2 HOH B 200 4.564 -0.333 -7.380 1.00 0.00 H
607
+ HETATM 605 O HOH B 201 2.575 0.777 -3.998 1.00 0.00 O
608
+ HETATM 606 H1 HOH B 201 2.060 0.101 -3.530 1.00 0.00 H
609
+ HETATM 607 H2 HOH B 201 2.131 0.841 -4.879 1.00 0.00 H
610
+ HETATM 608 O HOH B 202 -1.347 6.393 0.878 1.00 0.00 O
611
+ HETATM 609 H1 HOH B 202 -1.844 7.078 1.361 1.00 0.00 H
612
+ HETATM 610 H2 HOH B 202 -0.501 6.276 1.341 1.00 0.00 H
613
+ HETATM 611 O HOH B 203 6.551 2.079 -3.705 1.00 0.00 O
614
+ HETATM 612 H1 HOH B 203 6.430 2.774 -3.012 1.00 0.00 H
615
+ HETATM 613 H2 HOH B 203 6.046 1.316 -3.389 1.00 0.00 H
616
+ HETATM 614 O HOH B 204 -0.603 6.660 -1.866 1.00 0.00 O
617
+ HETATM 615 H1 HOH B 204 -0.863 6.574 -0.932 1.00 0.00 H
618
+ HETATM 616 H2 HOH B 204 -1.030 7.479 -2.198 1.00 0.00 H
619
+ HETATM 617 O HOH B 205 12.014 6.811 4.415 1.00 0.00 O
620
+ HETATM 618 H1 HOH B 205 11.354 6.230 4.847 1.00 0.00 H
621
+ HETATM 619 H2 HOH B 205 11.685 6.834 3.486 1.00 0.00 H
622
+ HETATM 620 O HOH B 206 -5.108 -8.366 -5.717 1.00 0.00 O
623
+ HETATM 621 H1 HOH B 206 -4.877 -7.456 -5.462 1.00 0.00 H
624
+ HETATM 622 H2 HOH B 206 -6.077 -8.394 -5.847 1.00 0.00 H
625
+ HETATM 623 O HOH B 207 9.120 2.905 0.346 1.00 0.00 O
626
+ HETATM 624 H1 HOH B 207 8.742 2.594 1.190 1.00 0.00 H
627
+ HETATM 625 H2 HOH B 207 10.092 2.854 0.413 1.00 0.00 H
628
+ HETATM 626 O HOH B 208 -10.381 6.531 4.624 1.00 0.00 O
629
+ HETATM 627 H1 HOH B 208 -11.380 6.635 4.600 1.00 0.00 H
630
+ HETATM 628 H2 HOH B 208 -10.092 7.436 4.410 1.00 0.00 H
631
+ HETATM 629 O HOH B 209 0.051 9.427 7.399 1.00 0.00 O
632
+ HETATM 630 H1 HOH B 209 -0.474 8.664 7.097 1.00 0.00 H
633
+ HETATM 631 H2 HOH B 209 0.980 9.153 7.422 1.00 0.00 H
634
+ HETATM 632 O HOH B 210 0.610 10.341 -2.197 1.00 0.00 O
635
+ HETATM 633 H1 HOH B 210 0.872 11.126 -2.714 1.00 0.00 H
636
+ HETATM 634 H2 HOH B 210 -0.110 9.926 -2.706 1.00 0.00 H
637
+ HETATM 635 O HOH B 211 -9.727 -4.894 -6.469 1.00 0.00 O
638
+ HETATM 636 H1 HOH B 211 -9.152 -4.206 -6.833 1.00 0.00 H
639
+ HETATM 637 H2 HOH B 211 -9.247 -5.349 -5.766 1.00 0.00 H
640
+ HETATM 638 O HOH B 212 4.440 11.129 -7.882 1.00 0.00 O
641
+ HETATM 639 H1 HOH B 212 4.560 12.084 -8.061 1.00 0.00 H
642
+ HETATM 640 H2 HOH B 212 4.325 11.363 -6.935 1.00 0.00 H
643
+ HETATM 641 O HOH B 213 5.264 -0.163 -2.281 1.00 0.00 O
644
+ HETATM 642 H1 HOH B 213 4.850 -0.929 -2.697 1.00 0.00 H
645
+ HETATM 643 H2 HOH B 213 4.560 0.213 -1.720 1.00 0.00 H
646
+ HETATM 644 O HOH B 214 -11.974 -9.465 -2.173 1.00 0.00 O
647
+ HETATM 645 H1 HOH B 214 -11.697 -10.337 -2.490 1.00 0.00 H
648
+ HETATM 646 H2 HOH B 214 -12.094 -9.598 -1.204 1.00 0.00 H
649
+ HETATM 647 O HOH B 215 -7.697 8.656 -9.762 1.00 0.00 O
650
+ HETATM 648 H1 HOH B 215 -8.655 8.608 -9.599 1.00 0.00 H
651
+ HETATM 649 H2 HOH B 215 -7.417 9.554 -9.504 1.00 0.00 H
652
+ HETATM 650 O HOH B 216 -1.863 7.592 6.536 1.00 0.00 O
653
+ HETATM 651 H1 HOH B 216 -1.780 6.750 7.040 1.00 0.00 H
654
+ HETATM 652 H2 HOH B 216 -1.485 7.434 5.655 1.00 0.00 H
655
+ HETATM 653 O HOH B 217 -4.189 -0.118 4.095 1.00 0.00 O
656
+ HETATM 654 H1 HOH B 217 -3.974 0.351 3.275 1.00 0.00 H
657
+ HETATM 655 H2 HOH B 217 -3.403 -0.645 4.304 1.00 0.00 H
658
+ HETATM 656 O HOH B 218 -7.699 10.748 -3.791 1.00 0.00 O
659
+ HETATM 657 H1 HOH B 218 -6.989 10.928 -4.429 1.00 0.00 H
660
+ HETATM 658 H2 HOH B 218 -7.330 10.179 -3.083 1.00 0.00 H
661
+ HETATM 659 O HOH B 219 -8.900 10.762 -6.887 1.00 0.00 O
662
+ HETATM 660 H1 HOH B 219 -9.331 11.488 -6.412 1.00 0.00 H
663
+ HETATM 661 H2 HOH B 219 -9.132 9.964 -6.398 1.00 0.00 H
664
+ HETATM 662 O HOH B 220 4.947 -4.554 -7.429 1.00 0.00 O
665
+ HETATM 663 H1 HOH B 220 5.895 -4.282 -7.379 1.00 0.00 H
666
+ HETATM 664 H2 HOH B 220 4.438 -3.938 -6.871 1.00 0.00 H
667
+ HETATM 665 O HOH B 221 1.852 8.870 -5.601 1.00 0.00 O
668
+ HETATM 666 H1 HOH B 221 2.134 8.843 -6.532 1.00 0.00 H
669
+ HETATM 667 H2 HOH B 221 2.094 8.000 -5.239 1.00 0.00 H
670
+ HETATM 668 O HOH B 222 -3.833 -10.608 -7.061 1.00 0.00 O
671
+ HETATM 669 H1 HOH B 222 -4.413 -11.349 -7.267 1.00 0.00 H
672
+ HETATM 670 H2 HOH B 222 -4.356 -9.932 -6.607 1.00 0.00 H
673
+ HETATM 671 O HOH B 223 0.230 4.277 5.904 1.00 0.00 O
674
+ HETATM 672 H1 HOH B 223 0.174 3.319 6.092 1.00 0.00 H
675
+ HETATM 673 H2 HOH B 223 -0.480 4.464 5.264 1.00 0.00 H
676
+ HETATM 674 O HOH B 224 3.243 -5.245 -3.646 1.00 0.00 O
677
+ HETATM 675 H1 HOH B 224 3.802 -5.661 -4.331 1.00 0.00 H
678
+ HETATM 676 H2 HOH B 224 2.944 -5.996 -3.100 1.00 0.00 H
679
+ HETATM 677 O HOH B 225 -0.356 -6.172 -1.563 1.00 0.00 O
680
+ HETATM 678 H1 HOH B 225 0.369 -6.796 -1.697 1.00 0.00 H
681
+ HETATM 679 H2 HOH B 225 -1.040 -6.417 -2.228 1.00 0.00 H
682
+ HETATM 680 O HOH B 226 11.718 4.831 -1.367 1.00 0.00 O
683
+ HETATM 681 H1 HOH B 226 11.475 4.654 -2.288 1.00 0.00 H
684
+ HETATM 682 H2 HOH B 226 12.547 5.328 -1.350 1.00 0.00 H
685
+ HETATM 683 O HOH B 227 6.617 -5.350 3.170 1.00 0.00 O
686
+ HETATM 684 H1 HOH B 227 6.768 -4.722 2.448 1.00 0.00 H
687
+ HETATM 685 H2 HOH B 227 6.064 -4.916 3.847 1.00 0.00 H
688
+ HETATM 686 O HOH B 228 11.164 -3.862 5.000 1.00 0.00 O
689
+ HETATM 687 H1 HOH B 228 10.345 -3.525 4.604 1.00 0.00 H
690
+ HETATM 688 H2 HOH B 228 10.869 -4.328 5.806 1.00 0.00 H
691
+ HETATM 689 O HOH B 229 12.194 -4.277 1.824 1.00 0.00 O
692
+ HETATM 690 H1 HOH B 229 11.428 -4.235 1.227 1.00 0.00 H
693
+ HETATM 691 H2 HOH B 229 12.735 -5.012 1.480 1.00 0.00 H
694
+ HETATM 692 O HOH B 230 11.643 -11.804 2.068 1.00 0.00 O
695
+ HETATM 693 H1 HOH B 230 10.789 -11.392 2.301 1.00 0.00 H
696
+ HETATM 694 H2 HOH B 230 11.378 -12.578 1.533 1.00 0.00 H
697
+ HETATM 695 O HOH B 231 -11.834 -4.745 7.801 1.00 0.00 O
698
+ HETATM 696 H1 HOH B 231 -11.042 -4.469 8.298 1.00 0.00 H
699
+ HETATM 697 H2 HOH B 231 -11.558 -4.928 6.893 1.00 0.00 H
700
+ HETATM 698 O HOH B 232 7.614 -0.434 -7.775 1.00 0.00 O
701
+ HETATM 699 H1 HOH B 232 6.673 -0.354 -8.019 1.00 0.00 H
702
+ HETATM 700 H2 HOH B 232 7.601 -0.726 -6.849 1.00 0.00 H
703
+ HETATM 701 O HOH B 233 5.683 -7.908 2.630 1.00 0.00 O
704
+ HETATM 702 H1 HOH B 233 6.017 -8.431 3.376 1.00 0.00 H
705
+ HETATM 703 H2 HOH B 233 6.031 -7.008 2.784 1.00 0.00 H
706
+ HETATM 704 O HOH B 234 3.468 -6.619 -8.502 1.00 0.00 O
707
+ HETATM 705 H1 HOH B 234 2.617 -6.511 -8.040 1.00 0.00 H
708
+ HETATM 706 H2 HOH B 234 4.016 -5.863 -8.227 1.00 0.00 H
709
+ HETATM 707 O HOH B 235 -12.365 11.068 4.370 1.00 0.00 O
710
+ HETATM 708 H1 HOH B 235 -11.776 11.409 3.691 1.00 0.00 H
711
+ HETATM 709 H2 HOH B 235 -11.808 10.497 4.919 1.00 0.00 H
712
+ HETATM 710 O HOH B 236 5.712 11.726 0.508 1.00 0.00 O
713
+ HETATM 711 H1 HOH B 236 6.327 12.421 0.747 1.00 0.00 H
714
+ HETATM 712 H2 HOH B 236 6.238 10.983 0.167 1.00 0.00 H
715
+ HETATM 713 O HOH B 237 5.032 -6.443 -5.355 1.00 0.00 O
716
+ HETATM 714 H1 HOH B 237 5.069 -5.965 -6.204 1.00 0.00 H
717
+ HETATM 715 H2 HOH B 237 4.967 -7.398 -5.516 1.00 0.00 H
718
+ HETATM 716 O HOH B 238 -7.042 -3.883 4.521 1.00 0.00 O
719
+ HETATM 717 H1 HOH B 238 -7.974 -3.616 4.437 1.00 0.00 H
720
+ HETATM 718 H2 HOH B 238 -6.641 -3.604 3.679 1.00 0.00 H
721
+ HETATM 719 O HOH B 239 6.145 -1.874 4.170 1.00 0.00 O
722
+ HETATM 720 H1 HOH B 239 5.804 -1.822 3.257 1.00 0.00 H
723
+ HETATM 721 H2 HOH B 239 5.829 -1.050 4.585 1.00 0.00 H
724
+ HETATM 722 O HOH B 240 -12.361 -8.104 -6.781 1.00 0.00 O
725
+ HETATM 723 H1 HOH B 240 -12.157 -7.395 -7.425 1.00 0.00 H
726
+ HETATM 724 H2 HOH B 240 -13.293 -8.359 -6.913 1.00 0.00 H
727
+ HETATM 725 O HOH B 241 9.125 1.215 -3.503 1.00 0.00 O
728
+ HETATM 726 H1 HOH B 241 9.183 0.905 -2.583 1.00 0.00 H
729
+ HETATM 727 H2 HOH B 241 8.241 1.633 -3.592 1.00 0.00 H
730
+ HETATM 728 O HOH B 242 -10.183 2.152 -1.680 1.00 0.00 O
731
+ HETATM 729 H1 HOH B 242 -10.673 2.624 -2.377 1.00 0.00 H
732
+ HETATM 730 H2 HOH B 242 -10.641 1.299 -1.551 1.00 0.00 H
733
+ HETATM 731 O HOH B 243 9.862 6.777 -6.964 1.00 0.00 O
734
+ HETATM 732 H1 HOH B 243 10.742 7.193 -7.023 1.00 0.00 H
735
+ HETATM 733 H2 HOH B 243 9.430 7.247 -6.233 1.00 0.00 H
736
+ HETATM 734 O HOH B 244 8.889 -11.293 -0.421 1.00 0.00 O
737
+ HETATM 735 H1 HOH B 244 8.778 -11.248 0.548 1.00 0.00 H
738
+ HETATM 736 H2 HOH B 244 8.149 -11.784 -0.795 1.00 0.00 H
739
+ HETATM 737 O HOH B 245 10.782 -6.519 3.222 1.00 0.00 O
740
+ HETATM 738 H1 HOH B 245 11.087 -5.626 3.005 1.00 0.00 H
741
+ HETATM 739 H2 HOH B 245 11.612 -7.035 3.345 1.00 0.00 H
742
+ HETATM 740 O HOH B 246 10.681 11.091 7.297 1.00 0.00 O
743
+ HETATM 741 H1 HOH B 246 11.073 10.349 6.801 1.00 0.00 H
744
+ HETATM 742 H2 HOH B 246 10.855 11.889 6.774 1.00 0.00 H
745
+ HETATM 743 O HOH B 247 -12.431 -0.287 2.043 1.00 0.00 O
746
+ HETATM 744 H1 HOH B 247 -12.349 -0.986 2.722 1.00 0.00 H
747
+ HETATM 745 H2 HOH B 247 -11.870 0.419 2.401 1.00 0.00 H
748
+ HETATM 746 O HOH B 248 4.321 -2.967 -2.393 1.00 0.00 O
749
+ HETATM 747 H1 HOH B 248 3.999 -3.821 -2.726 1.00 0.00 H
750
+ HETATM 748 H2 HOH B 248 5.290 -3.001 -2.496 1.00 0.00 H
751
+ HETATM 749 O HOH B 249 10.672 11.302 0.421 1.00 0.00 O
752
+ HETATM 750 H1 HOH B 249 10.258 11.823 -0.282 1.00 0.00 H
753
+ HETATM 751 H2 HOH B 249 9.987 10.695 0.774 1.00 0.00 H
754
+ HETATM 752 O HOH B 250 -13.342 -6.378 -1.330 1.00 0.00 O
755
+ HETATM 753 H1 HOH B 250 -13.250 -7.257 -1.741 1.00 0.00 H
756
+ HETATM 754 H2 HOH B 250 -12.887 -5.737 -1.914 1.00 0.00 H
757
+ HETATM 755 O HOH B 251 -7.030 -10.788 5.133 1.00 0.00 O
758
+ HETATM 756 H1 HOH B 251 -6.061 -10.785 5.185 1.00 0.00 H
759
+ HETATM 757 H2 HOH B 251 -7.248 -10.074 4.507 1.00 0.00 H
760
+ HETATM 758 O HOH B 252 -0.098 -8.645 -8.721 1.00 0.00 O
761
+ HETATM 759 H1 HOH B 252 -0.833 -8.091 -9.042 1.00 0.00 H
762
+ HETATM 760 H2 HOH B 252 0.512 -8.761 -9.480 1.00 0.00 H
763
+ HETATM 761 O HOH B 253 9.132 -10.678 2.245 1.00 0.00 O
764
+ HETATM 762 H1 HOH B 253 8.777 -10.778 3.149 1.00 0.00 H
765
+ HETATM 763 H2 HOH B 253 9.389 -9.747 2.115 1.00 0.00 H
766
+ HETATM 764 O HOH B 254 9.875 -5.278 7.074 1.00 0.00 O
767
+ HETATM 765 H1 HOH B 254 9.367 -4.518 7.386 1.00 0.00 H
768
+ HETATM 766 H2 HOH B 254 9.296 -5.732 6.434 1.00 0.00 H
769
+ HETATM 767 O HOH B 255 -8.877 5.358 6.391 1.00 0.00 O
770
+ HETATM 768 H1 HOH B 255 -9.464 5.925 5.827 1.00 0.00 H
771
+ HETATM 769 H2 HOH B 255 -8.946 5.677 7.305 1.00 0.00 H
772
+ HETATM 770 O HOH B 256 -0.477 -4.063 3.469 1.00 0.00 O
773
+ HETATM 771 H1 HOH B 256 0.189 -3.879 2.790 1.00 0.00 H
774
+ HETATM 772 H2 HOH B 256 -0.858 -4.908 3.214 1.00 0.00 H
775
+ HETATM 773 O HOH B 257 10.013 0.022 3.120 1.00 0.00 O
776
+ HETATM 774 H1 HOH B 257 9.288 0.516 2.709 1.00 0.00 H
777
+ HETATM 775 H2 HOH B 257 10.780 0.011 2.519 1.00 0.00 H
778
+ HETATM 776 O HOH B 258 -10.469 -2.940 1.148 1.00 0.00 O
779
+ HETATM 777 H1 HOH B 258 -10.261 -2.039 1.444 1.00 0.00 H
780
+ HETATM 778 H2 HOH B 258 -11.385 -3.153 1.406 1.00 0.00 H
781
+ HETATM 779 O HOH B 259 -7.828 -8.739 -5.812 1.00 0.00 O
782
+ HETATM 780 H1 HOH B 259 -8.263 -8.017 -5.307 1.00 0.00 H
783
+ HETATM 781 H2 HOH B 259 -8.521 -9.029 -6.431 1.00 0.00 H
784
+ HETATM 782 O HOH B 260 8.352 -8.565 -0.714 1.00 0.00 O
785
+ HETATM 783 H1 HOH B 260 8.549 -9.517 -0.759 1.00 0.00 H
786
+ HETATM 784 H2 HOH B 260 7.400 -8.489 -0.481 1.00 0.00 H
787
+ HETATM 785 O HOH B 261 -7.545 -2.680 -2.497 1.00 0.00 O
788
+ HETATM 786 H1 HOH B 261 -7.391 -2.161 -1.687 1.00 0.00 H
789
+ HETATM 787 H2 HOH B 261 -7.359 -2.103 -3.255 1.00 0.00 H
790
+ HETATM 788 O HOH B 262 3.058 4.139 -9.162 1.00 0.00 O
791
+ HETATM 789 H1 HOH B 262 2.121 3.888 -9.058 1.00 0.00 H
792
+ HETATM 790 H2 HOH B 262 3.516 3.303 -9.378 1.00 0.00 H
793
+ HETATM 791 O HOH B 263 9.973 -4.549 0.048 1.00 0.00 O
794
+ HETATM 792 H1 HOH B 263 10.376 -5.314 -0.391 1.00 0.00 H
795
+ HETATM 793 H2 HOH B 263 9.890 -3.857 -0.638 1.00 0.00 H
796
+ HETATM 794 O HOH B 264 12.111 -0.104 -0.745 1.00 0.00 O
797
+ HETATM 795 H1 HOH B 264 12.474 -0.349 0.123 1.00 0.00 H
798
+ HETATM 796 H2 HOH B 264 12.547 -0.666 -1.416 1.00 0.00 H
799
+ HETATM 797 O HOH B 265 5.326 10.531 3.236 1.00 0.00 O
800
+ HETATM 798 H1 HOH B 265 5.140 11.021 2.426 1.00 0.00 H
801
+ HETATM 799 H2 HOH B 265 5.824 11.098 3.860 1.00 0.00 H
802
+ HETATM 800 O HOH B 266 11.147 -4.707 -7.912 1.00 0.00 O
803
+ HETATM 801 H1 HOH B 266 11.077 -3.920 -8.460 1.00 0.00 H
804
+ HETATM 802 H2 HOH B 266 11.970 -5.134 -8.191 1.00 0.00 H
805
+ HETATM 803 O HOH B 267 9.035 -6.942 -2.711 1.00 0.00 O
806
+ HETATM 804 H1 HOH B 267 8.774 -7.506 -1.947 1.00 0.00 H
807
+ HETATM 805 H2 HOH B 267 9.864 -6.532 -2.439 1.00 0.00 H
808
+ HETATM 806 O HOH B 268 1.206 -8.790 3.779 1.00 0.00 O
809
+ HETATM 807 H1 HOH B 268 1.974 -9.094 4.293 1.00 0.00 H
810
+ HETATM 808 H2 HOH B 268 0.719 -9.623 3.650 1.00 0.00 H
811
+ HETATM 809 O HOH B 269 -11.385 -5.312 4.989 1.00 0.00 O
812
+ HETATM 810 H1 HOH B 269 -12.257 -4.958 4.761 1.00 0.00 H
813
+ HETATM 811 H2 HOH B 269 -10.746 -4.687 4.605 1.00 0.00 H
814
+ HETATM 812 O HOH B 270 -11.184 6.567 -0.245 1.00 0.00 O
815
+ HETATM 813 H1 HOH B 270 -10.436 6.308 0.311 1.00 0.00 H
816
+ HETATM 814 H2 HOH B 270 -11.916 6.690 0.384 1.00 0.00 H
817
+ HETATM 815 O HOH B 271 8.432 3.312 6.839 1.00 0.00 O
818
+ HETATM 816 H1 HOH B 271 9.034 2.612 7.165 1.00 0.00 H
819
+ HETATM 817 H2 HOH B 271 8.093 3.768 7.638 1.00 0.00 H
820
+ HETATM 818 O HOH B 272 -6.419 1.641 7.816 1.00 0.00 O
821
+ HETATM 819 H1 HOH B 272 -5.563 1.532 8.253 1.00 0.00 H
822
+ HETATM 820 H2 HOH B 272 -6.835 2.372 8.305 1.00 0.00 H
823
+ HETATM 821 O HOH B 273 12.494 -9.634 0.515 1.00 0.00 O
824
+ HETATM 822 H1 HOH B 273 12.250 -10.479 0.933 1.00 0.00 H
825
+ HETATM 823 H2 HOH B 273 11.749 -9.047 0.749 1.00 0.00 H
826
+ HETATM 824 O HOH B 274 8.574 -6.486 4.880 1.00 0.00 O
827
+ HETATM 825 H1 HOH B 274 7.984 -5.964 4.309 1.00 0.00 H
828
+ HETATM 826 H2 HOH B 274 9.393 -6.577 4.355 1.00 0.00 H
829
+ HETATM 827 O HOH B 275 -8.901 -0.276 -8.163 1.00 0.00 O
830
+ HETATM 828 H1 HOH B 275 -9.177 -0.068 -7.257 1.00 0.00 H
831
+ HETATM 829 H2 HOH B 275 -8.706 -1.232 -8.163 1.00 0.00 H
832
+ HETATM 830 O HOH B 276 5.285 3.932 3.011 1.00 0.00 O
833
+ HETATM 831 H1 HOH B 276 4.994 3.139 2.541 1.00 0.00 H
834
+ HETATM 832 H2 HOH B 276 5.926 3.580 3.660 1.00 0.00 H
835
+ HETATM 833 O HOH B 277 4.341 5.392 -7.006 1.00 0.00 O
836
+ HETATM 834 H1 HOH B 277 3.869 4.911 -7.714 1.00 0.00 H
837
+ HETATM 835 H2 HOH B 277 4.727 6.168 -7.445 1.00 0.00 H
838
+ HETATM 836 O HOH B 278 11.144 -11.659 5.547 1.00 0.00 O
839
+ HETATM 837 H1 HOH B 278 11.581 -12.299 4.967 1.00 0.00 H
840
+ HETATM 838 H2 HOH B 278 11.812 -10.968 5.699 1.00 0.00 H
841
+ HETATM 839 O HOH B 279 -3.178 7.602 -4.779 1.00 0.00 O
842
+ HETATM 840 H1 HOH B 279 -3.560 6.924 -4.197 1.00 0.00 H
843
+ HETATM 841 H2 HOH B 279 -3.900 8.041 -5.267 1.00 0.00 H
844
+ HETATM 842 O HOH B 280 -11.682 0.460 -4.170 1.00 0.00 O
845
+ HETATM 843 H1 HOH B 280 -11.660 1.433 -4.145 1.00 0.00 H
846
+ HETATM 844 H2 HOH B 280 -12.499 0.239 -4.656 1.00 0.00 H
847
+ HETATM 845 O HOH B 281 2.988 -7.223 2.400 1.00 0.00 O
848
+ HETATM 846 H1 HOH B 281 3.859 -7.616 2.590 1.00 0.00 H
849
+ HETATM 847 H2 HOH B 281 2.311 -7.849 2.718 1.00 0.00 H
850
+ HETATM 848 O HOH B 282 11.367 -2.182 -3.521 1.00 0.00 O
851
+ HETATM 849 H1 HOH B 282 11.219 -1.747 -4.372 1.00 0.00 H
852
+ HETATM 850 H2 HOH B 282 11.899 -2.982 -3.646 1.00 0.00 H
853
+ HETATM 851 O HOH B 283 7.189 -10.714 -4.216 1.00 0.00 O
854
+ HETATM 852 H1 HOH B 283 7.184 -11.390 -3.523 1.00 0.00 H
855
+ HETATM 853 H2 HOH B 283 8.013 -10.195 -4.106 1.00 0.00 H
856
+ HETATM 854 O HOH B 284 7.278 -4.037 0.673 1.00 0.00 O
857
+ HETATM 855 H1 HOH B 284 7.235 -3.129 0.340 1.00 0.00 H
858
+ HETATM 856 H2 HOH B 284 8.197 -4.323 0.526 1.00 0.00 H
859
+ HETATM 857 O HOH B 285 9.889 5.132 5.464 1.00 0.00 O
860
+ HETATM 858 H1 HOH B 285 9.373 4.438 5.941 1.00 0.00 H
861
+ HETATM 859 H2 HOH B 285 9.228 5.617 4.960 1.00 0.00 H
862
+ HETATM 860 O HOH B 286 -11.566 -0.277 -1.509 1.00 0.00 O
863
+ HETATM 861 H1 HOH B 286 -11.723 -0.124 -2.472 1.00 0.00 H
864
+ HETATM 862 H2 HOH B 286 -11.092 -1.140 -1.561 1.00 0.00 H
865
+ HETATM 863 O HOH B 287 5.527 -5.595 -0.776 1.00 0.00 O
866
+ HETATM 864 H1 HOH B 287 5.812 -5.542 -1.706 1.00 0.00 H
867
+ HETATM 865 H2 HOH B 287 6.140 -5.018 -0.277 1.00 0.00 H
868
+ HETATM 866 O HOH B 288 3.518 -10.136 4.552 1.00 0.00 O
869
+ HETATM 867 H1 HOH B 288 4.028 -9.941 5.347 1.00 0.00 H
870
+ HETATM 868 H2 HOH B 288 3.300 -11.077 4.594 1.00 0.00 H
871
+ HETATM 869 O HOH B 289 8.979 -6.338 -7.401 1.00 0.00 O
872
+ HETATM 870 H1 HOH B 289 9.752 -5.824 -7.717 1.00 0.00 H
873
+ HETATM 871 H2 HOH B 289 8.362 -6.451 -8.152 1.00 0.00 H
874
+ HETATM 872 O HOH B 290 -5.546 -11.441 -2.489 1.00 0.00 O
875
+ HETATM 873 H1 HOH B 290 -4.790 -11.883 -2.928 1.00 0.00 H
876
+ HETATM 874 H2 HOH B 290 -5.345 -10.488 -2.521 1.00 0.00 H
877
+ HETATM 875 O HOH B 291 9.737 1.458 -7.330 1.00 0.00 O
878
+ HETATM 876 H1 HOH B 291 9.530 2.354 -7.032 1.00 0.00 H
879
+ HETATM 877 H2 HOH B 291 8.906 1.030 -7.583 1.00 0.00 H
880
+ HETATM 878 O HOH B 292 6.431 6.783 -4.098 1.00 0.00 O
881
+ HETATM 879 H1 HOH B 292 6.454 5.873 -4.446 1.00 0.00 H
882
+ HETATM 880 H2 HOH B 292 7.353 7.089 -4.080 1.00 0.00 H
883
+ HETATM 881 O HOH B 293 -11.673 -7.097 -4.284 1.00 0.00 O
884
+ HETATM 882 H1 HOH B 293 -12.002 -7.355 -5.165 1.00 0.00 H
885
+ HETATM 883 H2 HOH B 293 -11.990 -7.796 -3.683 1.00 0.00 H
886
+ HETATM 884 O HOH B 294 12.371 8.081 -6.898 1.00 0.00 O
887
+ HETATM 885 H1 HOH B 294 12.903 8.233 -7.691 1.00 0.00 H
888
+ HETATM 886 H2 HOH B 294 12.851 7.407 -6.370 1.00 0.00 H
889
+ HETATM 887 O HOH B 295 11.772 -8.821 -2.691 1.00 0.00 O
890
+ HETATM 888 H1 HOH B 295 11.002 -9.103 -3.224 1.00 0.00 H
891
+ HETATM 889 H2 HOH B 295 12.073 -9.652 -2.287 1.00 0.00 H
892
+ HETATM 890 O HOH B 296 11.548 0.721 5.377 1.00 0.00 O
893
+ HETATM 891 H1 HOH B 296 10.910 0.513 4.671 1.00 0.00 H
894
+ HETATM 892 H2 HOH B 296 11.902 1.591 5.120 1.00 0.00 H
895
+ HETATM 893 O HOH B 297 10.183 -8.313 1.292 1.00 0.00 O
896
+ HETATM 894 H1 HOH B 297 10.254 -7.534 1.876 1.00 0.00 H
897
+ HETATM 895 H2 HOH B 297 9.496 -8.158 0.619 1.00 0.00 H
898
+ HETATM 896 O HOH B 298 -7.296 -1.437 0.025 1.00 0.00 O
899
+ HETATM 897 H1 HOH B 298 -8.129 -1.258 0.488 1.00 0.00 H
900
+ HETATM 898 H2 HOH B 298 -6.923 -0.541 -0.056 1.00 0.00 H
901
+ HETATM 899 O HOH B 299 -6.575 -6.712 4.525 1.00 0.00 O
902
+ HETATM 900 H1 HOH B 299 -5.933 -6.677 3.789 1.00 0.00 H
903
+ HETATM 901 H2 HOH B 299 -6.881 -5.796 4.621 1.00 0.00 H
904
+ HETATM 902 O HOH B 300 -12.099 -1.750 4.390 1.00 0.00 O
905
+ HETATM 903 H1 HOH B 300 -12.356 -0.988 4.929 1.00 0.00 H
906
+ HETATM 904 H2 HOH B 300 -12.678 -2.484 4.677 1.00 0.00 H
907
+ HETATM 905 O HOH B 301 10.215 1.401 7.687 1.00 0.00 O
908
+ HETATM 906 H1 HOH B 301 10.725 1.074 6.914 1.00 0.00 H
909
+ HETATM 907 H2 HOH B 301 10.853 1.776 8.301 1.00 0.00 H
910
+ HETATM 908 O HOH B 302 1.254 -5.775 6.309 1.00 0.00 O
911
+ HETATM 909 H1 HOH B 302 1.671 -5.488 5.471 1.00 0.00 H
912
+ HETATM 910 H2 HOH B 302 0.305 -5.548 6.273 1.00 0.00 H
913
+ HETATM 911 O HOH B 303 4.800 -9.009 6.966 1.00 0.00 O
914
+ HETATM 912 H1 HOH B 303 4.869 -9.780 7.564 1.00 0.00 H
915
+ HETATM 913 H2 HOH B 303 3.912 -8.622 7.118 1.00 0.00 H
916
+ HETATM 914 O HOH B 304 -8.311 -2.995 -8.064 1.00 0.00 O
917
+ HETATM 915 H1 HOH B 304 -8.662 -3.415 -8.871 1.00 0.00 H
918
+ HETATM 916 H2 HOH B 304 -7.350 -3.095 -8.046 1.00 0.00 H
919
+ HETATM 917 O HOH B 305 -10.070 -7.651 5.863 1.00 0.00 O
920
+ HETATM 918 H1 HOH B 305 -9.747 -7.788 6.774 1.00 0.00 H
921
+ HETATM 919 H2 HOH B 305 -10.523 -6.800 5.863 1.00 0.00 H
922
+ HETATM 920 O HOH B 306 -12.129 -9.228 8.290 1.00 0.00 O
923
+ HETATM 921 H1 HOH B 306 -12.181 -9.362 7.335 1.00 0.00 H
924
+ HETATM 922 H2 HOH B 306 -12.862 -8.633 8.534 1.00 0.00 H
925
+ HETATM 923 O HOH B 307 -8.090 -8.166 -2.169 1.00 0.00 O
926
+ HETATM 924 H1 HOH B 307 -7.154 -8.384 -2.359 1.00 0.00 H
927
+ HETATM 925 H2 HOH B 307 -8.599 -8.973 -2.285 1.00 0.00 H
928
+ HETATM 926 O HOH B 308 12.248 3.385 4.715 1.00 0.00 O
929
+ HETATM 927 H1 HOH B 308 11.488 3.975 4.804 1.00 0.00 H
930
+ HETATM 928 H2 HOH B 308 12.602 3.531 3.813 1.00 0.00 H
931
+ HETATM 929 O HOH B 309 10.838 3.638 -3.825 1.00 0.00 O
932
+ HETATM 930 H1 HOH B 309 10.333 3.934 -4.607 1.00 0.00 H
933
+ HETATM 931 H2 HOH B 309 10.399 2.806 -3.590 1.00 0.00 H
934
+ HETATM 932 O HOH B 310 8.026 -11.213 8.240 1.00 0.00 O
935
+ HETATM 933 H1 HOH B 310 8.106 -11.352 7.292 1.00 0.00 H
936
+ HETATM 934 H2 HOH B 310 7.071 -11.274 8.428 1.00 0.00 H
937
+ HETATM 935 O HOH B 311 6.662 11.775 5.264 1.00 0.00 O
938
+ HETATM 936 H1 HOH B 311 7.318 12.473 5.132 1.00 0.00 H
939
+ HETATM 937 H2 HOH B 311 6.932 11.296 6.060 1.00 0.00 H
940
+ HETATM 938 O HOH B 312 3.823 -9.557 -1.706 1.00 0.00 O
941
+ HETATM 939 H1 HOH B 312 4.247 -9.806 -2.531 1.00 0.00 H
942
+ HETATM 940 H2 HOH B 312 4.513 -9.156 -1.141 1.00 0.00 H
943
+ HETATM 941 O HOH B 313 5.719 -8.244 -0.116 1.00 0.00 O
944
+ HETATM 942 H1 HOH B 313 5.626 -7.294 -0.345 1.00 0.00 H
945
+ HETATM 943 H2 HOH B 313 5.675 -8.267 0.861 1.00 0.00 H
946
+ HETATM 944 O HOH B 314 7.742 10.589 -4.982 1.00 0.00 O
947
+ HETATM 945 H1 HOH B 314 7.754 11.299 -5.654 1.00 0.00 H
948
+ HETATM 946 H2 HOH B 314 7.614 11.071 -4.145 1.00 0.00 H
949
+ HETATM 947 O HOH B 315 9.490 -9.216 -4.163 1.00 0.00 O
950
+ HETATM 948 H1 HOH B 315 9.283 -8.340 -3.779 1.00 0.00 H
951
+ HETATM 949 H2 HOH B 315 9.658 -9.059 -5.118 1.00 0.00 H
952
+ HETATM 950 O HOH B 316 9.139 -2.420 7.149 1.00 0.00 O
953
+ HETATM 951 H1 HOH B 316 9.053 -2.284 6.191 1.00 0.00 H
954
+ HETATM 952 H2 HOH B 316 10.099 -2.436 7.342 1.00 0.00 H
955
+ HETATM 953 O HOH B 317 4.272 5.677 4.967 1.00 0.00 O
956
+ HETATM 954 H1 HOH B 317 4.428 4.972 4.317 1.00 0.00 H
957
+ HETATM 955 H2 HOH B 317 5.121 6.147 5.029 1.00 0.00 H
958
+ HETATM 956 O HOH B 318 4.903 8.080 -2.084 1.00 0.00 O
959
+ HETATM 957 H1 HOH B 318 3.959 8.116 -2.284 1.00 0.00 H
960
+ HETATM 958 H2 HOH B 318 5.314 7.501 -2.744 1.00 0.00 H
961
+ HETATM 959 O HOH B 319 7.610 12.014 -2.527 1.00 0.00 O
962
+ HETATM 960 H1 HOH B 319 7.269 11.231 -2.045 1.00 0.00 H
963
+ HETATM 961 H2 HOH B 319 8.584 11.952 -2.503 1.00 0.00 H
964
+ HETATM 962 O HOH B 320 10.171 9.364 3.882 1.00 0.00 O
965
+ HETATM 963 H1 HOH B 320 9.923 9.368 2.944 1.00 0.00 H
966
+ HETATM 964 H2 HOH B 320 10.940 9.935 3.992 1.00 0.00 H
967
+ HETATM 965 O HOH B 321 10.344 11.699 -2.489 1.00 0.00 O
968
+ HETATM 966 H1 HOH B 321 10.587 10.770 -2.627 1.00 0.00 H
969
+ HETATM 967 H2 HOH B 321 11.096 12.212 -2.805 1.00 0.00 H
970
+ HETATM 968 O HOH B 322 8.031 5.394 -0.410 1.00 0.00 O
971
+ HETATM 969 H1 HOH B 322 7.326 5.612 0.226 1.00 0.00 H
972
+ HETATM 970 H2 HOH B 322 8.460 4.574 -0.100 1.00 0.00 H
973
+ HETATM 971 O HOH B 323 9.072 9.358 1.330 1.00 0.00 O
974
+ HETATM 972 H1 HOH B 323 8.204 9.117 1.721 1.00 0.00 H
975
+ HETATM 973 H2 HOH B 323 9.189 8.745 0.583 1.00 0.00 H
976
+ HETATM 974 O HOH B 324 10.459 5.757 8.232 1.00 0.00 O
977
+ HETATM 975 H1 HOH B 324 10.244 5.832 7.290 1.00 0.00 H
978
+ HETATM 976 H2 HOH B 324 10.748 6.632 8.537 1.00 0.00 H
979
+ HETATM 977 O HOH B 325 6.828 9.765 -1.180 1.00 0.00 O
980
+ HETATM 978 H1 HOH B 325 6.060 9.239 -1.493 1.00 0.00 H
981
+ HETATM 979 H2 HOH B 325 7.558 9.131 -1.115 1.00 0.00 H
982
+ HETATM 980 O HOH B 326 11.754 6.240 1.633 1.00 0.00 O
983
+ HETATM 981 H1 HOH B 326 12.208 5.389 1.804 1.00 0.00 H
984
+ HETATM 982 H2 HOH B 326 11.023 6.029 1.045 1.00 0.00 H
985
+ HETATM 983 O HOH B 327 -0.556 -8.994 7.251 1.00 0.00 O
986
+ HETATM 984 H1 HOH B 327 -1.127 -8.381 7.734 1.00 0.00 H
987
+ HETATM 985 H2 HOH B 327 0.354 -8.764 7.471 1.00 0.00 H
988
+ HETATM 986 O HOH B 328 -3.721 10.058 8.424 1.00 0.00 O
989
+ HETATM 987 H1 HOH B 328 -4.213 10.801 8.823 1.00 0.00 H
990
+ HETATM 988 H2 HOH B 328 -4.250 9.650 7.717 1.00 0.00 H
991
+ HETATM 989 O HOH B 329 3.661 10.548 -4.111 1.00 0.00 O
992
+ HETATM 990 H1 HOH B 329 4.375 10.005 -4.480 1.00 0.00 H
993
+ HETATM 991 H2 HOH B 329 2.872 10.134 -4.497 1.00 0.00 H
994
+ HETATM 992 O HOH B 330 2.313 -7.929 7.619 1.00 0.00 O
995
+ HETATM 993 H1 HOH B 330 2.512 -7.498 8.462 1.00 0.00 H
996
+ HETATM 994 H2 HOH B 330 1.935 -7.218 7.060 1.00 0.00 H
997
+ HETATM 995 O HOH B 331 9.077 7.890 -0.984 1.00 0.00 O
998
+ HETATM 996 H1 HOH B 331 8.836 6.948 -0.887 1.00 0.00 H
999
+ HETATM 997 H2 HOH B 331 9.809 7.955 -1.608 1.00 0.00 H
1000
+ HETATM 998 O HOH B 332 6.819 8.407 2.499 1.00 0.00 O
1001
+ HETATM 999 H1 HOH B 332 6.364 7.722 1.981 1.00 0.00 H
1002
+ HETATM 1000 H2 HOH B 332 6.187 9.136 2.683 1.00 0.00 H
1003
+ HETATM 1001 O HOH B 333 -11.799 -12.757 -3.242 1.00 0.00 O
1004
+ HETATM 1002 H1 HOH B 333 -11.918 -13.498 -3.866 1.00 0.00 H
1005
+ HETATM 1003 H2 HOH B 333 -10.877 -12.790 -2.914 1.00 0.00 H
1006
+ HETATM 1004 O HOH B 334 7.311 -12.174 -6.505 1.00 0.00 O
1007
+ HETATM 1005 H1 HOH B 334 7.274 -11.586 -5.718 1.00 0.00 H
1008
+ HETATM 1006 H2 HOH B 334 6.383 -12.336 -6.752 1.00 0.00 H
1009
+ HETATM 1007 O HOH B 335 8.925 8.108 -4.573 1.00 0.00 O
1010
+ HETATM 1008 H1 HOH B 335 9.645 8.187 -3.937 1.00 0.00 H
1011
+ HETATM 1009 H2 HOH B 335 8.622 9.021 -4.737 1.00 0.00 H
1012
+ HETATM 1010 O HOH B 336 11.817 8.880 6.120 1.00 0.00 O
1013
+ HETATM 1011 H1 HOH B 336 14.121 -0.412 9.426 1.00 0.00 H
1014
+ HETATM 1012 H2 HOH B 336 14.747 6.108 3.754 1.00 0.00 H
1015
+ HETATM 1013 O HOH B 337 -12.124 10.344 -0.896 1.00 0.00 O
1016
+ HETATM 1014 H1 HOH B 337 -12.073 11.041 -1.566 1.00 0.00 H
1017
+ HETATM 1015 H2 HOH B 337 -12.858 10.628 -0.315 1.00 0.00 H
1018
+ HETATM 1016 O HOH B 338 5.586 8.963 -5.592 1.00 0.00 O
1019
+ HETATM 1017 H1 HOH B 338 5.781 8.141 -5.099 1.00 0.00 H
1020
+ HETATM 1018 H2 HOH B 338 6.351 9.540 -5.413 1.00 0.00 H
1021
+ HETATM 1019 O HOH B 339 -10.160 -9.701 -7.076 1.00 0.00 O
1022
+ HETATM 1020 H1 HOH B 339 -10.984 -9.192 -6.915 1.00 0.00 H
1023
+ HETATM 1021 H2 HOH B 339 -10.193 -10.497 -6.515 1.00 0.00 H
1024
+ HETATM 1022 O HOH B 340 -10.542 8.279 -9.231 1.00 0.00 O
1025
+ HETATM 1023 H1 HOH B 340 -10.640 9.178 -9.604 1.00 0.00 H
1026
+ HETATM 1024 H2 HOH B 340 -10.789 7.705 -9.987 1.00 0.00 H
1027
+ HETATM 1025 O HOH B 341 11.220 8.957 -2.700 1.00 0.00 O
1028
+ HETATM 1026 H1 HOH B 341 11.826 9.158 -1.963 1.00 0.00 H
1029
+ HETATM 1027 H2 HOH B 341 11.777 9.123 -3.487 1.00 0.00 H
1030
+ HETATM 1028 O HOH B 342 7.861 10.448 7.614 1.00 0.00 O
1031
+ HETATM 1029 H1 HOH B 342 7.494 10.421 8.513 1.00 0.00 H
1032
+ HETATM 1030 H2 HOH B 342 8.753 10.820 7.697 1.00 0.00 H
1033
+ HETATM 1031 O HOH B 343 10.370 -12.151 -10.111 1.00 0.00 O
1034
+ HETATM 1032 H1 HOH B 343 10.649 -13.077 -10.104 1.00 0.00 H
1035
+ HETATM 1033 H2 HOH B 343 11.164 -11.652 -10.369 1.00 0.00 H
1036
+ HETATM 1034 O HOH B 344 -11.331 -6.106 -8.336 1.00 0.00 O
1037
+ HETATM 1035 H1 HOH B 344 -10.796 -6.507 -9.032 1.00 0.00 H
1038
+ HETATM 1036 H2 HOH B 344 -10.716 -5.692 -7.695 1.00 0.00 H
1039
+ TER 1037 HOH B 344
1040
+ CONECT 1 2 3
1041
+ CONECT 2 1
1042
+ CONECT 3 1
1043
+ END
bulk_water/output.chk ADDED
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bulk_water/output.pdb ADDED
The diff for this file is too large to render. See raw diff
 
bulk_water/output_wrapped_equil.pdb ADDED
@@ -0,0 +1,1043 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ TITLE MDANALYSIS FRAMES FROM 0, STEP 1: Created by PDBWriter
2
+ CRYST1 24.283 24.283 24.283 60.00 60.00 90.00 P 1 1
3
+ MODEL 1
4
+ HETATM 1 O1x UNK A 1 17.869 18.267 8.765 1.00 0.00 A O
5
+ HETATM 2 H1x UNK A 1 17.980 17.940 7.874 1.00 0.00 A H
6
+ HETATM 3 H2x UNK A 1 18.788 18.429 9.116 1.00 0.00 A H
7
+ HETATM 4 O HOH B 1 18.885 7.481 3.037 1.00 0.00 B O
8
+ HETATM 5 H1 HOH B 1 18.294 6.902 3.562 1.00 0.00 B H
9
+ HETATM 6 H2 HOH B 1 18.882 8.342 3.573 1.00 0.00 B H
10
+ HETATM 7 O HOH B 2 24.943 23.732 9.348 1.00 0.00 B O
11
+ HETATM 8 H1 HOH B 2 24.382 22.991 9.501 1.00 0.00 B H
12
+ HETATM 9 H2 HOH B 2 24.402 24.548 9.263 1.00 0.00 B H
13
+ HETATM 10 O HOH B 3 32.125 15.619 12.372 1.00 0.00 B O
14
+ HETATM 11 H1 HOH B 3 31.617 14.915 12.771 1.00 0.00 B H
15
+ HETATM 12 H2 HOH B 3 31.500 16.105 11.839 1.00 0.00 B H
16
+ HETATM 13 O HOH B 4 7.348 10.608 3.108 1.00 0.00 B O
17
+ HETATM 14 H1 HOH B 4 6.660 10.022 2.860 1.00 0.00 B H
18
+ HETATM 15 H2 HOH B 4 7.529 11.206 2.382 1.00 0.00 B H
19
+ HETATM 16 O HOH B 5 29.617 23.869 13.952 1.00 0.00 B O
20
+ HETATM 17 H1 HOH B 5 29.021 24.633 14.008 1.00 0.00 B H
21
+ HETATM 18 H2 HOH B 5 29.805 23.651 13.024 1.00 0.00 B H
22
+ HETATM 19 O HOH B 6 23.534 26.847 15.320 1.00 0.00 B O
23
+ HETATM 20 H1 HOH B 6 22.928 26.136 15.387 1.00 0.00 B H
24
+ HETATM 21 H2 HOH B 6 23.007 27.313 14.632 1.00 0.00 B H
25
+ HETATM 22 O HOH B 7 15.732 23.181 7.849 1.00 0.00 B O
26
+ HETATM 23 H1 HOH B 7 15.250 23.688 8.521 1.00 0.00 B H
27
+ HETATM 24 H2 HOH B 7 16.639 23.218 8.135 1.00 0.00 B H
28
+ HETATM 25 O HOH B 8 25.585 15.321 13.145 1.00 0.00 B O
29
+ HETATM 26 H1 HOH B 8 26.162 15.286 12.330 1.00 0.00 B H
30
+ HETATM 27 H2 HOH B 8 25.145 14.473 13.242 1.00 0.00 B H
31
+ HETATM 28 O HOH B 9 11.702 18.986 13.876 1.00 0.00 B O
32
+ HETATM 29 H1 HOH B 9 11.554 19.302 14.777 1.00 0.00 B H
33
+ HETATM 30 H2 HOH B 9 11.412 19.726 13.312 1.00 0.00 B H
34
+ HETATM 31 O HOH B 10 20.204 25.247 7.101 1.00 0.00 B O
35
+ HETATM 32 H1 HOH B 10 21.089 25.011 6.873 1.00 0.00 B H
36
+ HETATM 33 H2 HOH B 10 20.292 26.123 7.575 1.00 0.00 B H
37
+ HETATM 34 O HOH B 11 14.314 22.519 13.996 1.00 0.00 B O
38
+ HETATM 35 H1 HOH B 11 14.536 21.609 14.228 1.00 0.00 B H
39
+ HETATM 36 H2 HOH B 11 13.349 22.512 13.736 1.00 0.00 B H
40
+ HETATM 37 O HOH B 12 9.477 27.309 10.390 1.00 0.00 B O
41
+ HETATM 38 H1 HOH B 12 9.146 27.969 11.031 1.00 0.00 B H
42
+ HETATM 39 H2 HOH B 12 9.296 27.640 9.505 1.00 0.00 B H
43
+ HETATM 40 O HOH B 13 20.395 20.416 14.379 1.00 0.00 B O
44
+ HETATM 41 H1 HOH B 13 21.123 21.015 14.074 1.00 0.00 B H
45
+ HETATM 42 H2 HOH B 13 19.695 20.917 14.829 1.00 0.00 B H
46
+ HETATM 43 O HOH B 14 17.605 18.940 4.217 1.00 0.00 B O
47
+ HETATM 44 H1 HOH B 14 18.257 18.891 3.529 1.00 0.00 B H
48
+ HETATM 45 H2 HOH B 14 16.849 18.429 3.878 1.00 0.00 B H
49
+ HETATM 46 O HOH B 15 8.894 15.475 2.206 1.00 0.00 B O
50
+ HETATM 47 H1 HOH B 15 8.486 16.079 1.584 1.00 0.00 B H
51
+ HETATM 48 H2 HOH B 15 9.376 15.955 2.902 1.00 0.00 B H
52
+ HETATM 49 O HOH B 16 17.584 30.036 17.098 1.00 0.00 B O
53
+ HETATM 50 H1 HOH B 16 17.066 30.816 17.051 1.00 0.00 B H
54
+ HETATM 51 H2 HOH B 16 17.409 29.558 16.216 1.00 0.00 B H
55
+ HETATM 52 O HOH B 17 32.174 18.575 13.632 1.00 0.00 B O
56
+ HETATM 53 H1 HOH B 17 32.685 17.744 13.573 1.00 0.00 B H
57
+ HETATM 54 H2 HOH B 17 31.375 18.281 14.125 1.00 0.00 B H
58
+ HETATM 55 O HOH B 18 20.362 21.283 5.719 1.00 0.00 B O
59
+ HETATM 56 H1 HOH B 18 20.374 20.434 5.169 1.00 0.00 B H
60
+ HETATM 57 H2 HOH B 18 19.423 21.353 5.974 1.00 0.00 B H
61
+ HETATM 58 O HOH B 19 18.563 10.037 13.991 1.00 0.00 B O
62
+ HETATM 59 H1 HOH B 19 18.410 10.970 13.920 1.00 0.00 B H
63
+ HETATM 60 H2 HOH B 19 19.486 9.844 13.705 1.00 0.00 B H
64
+ HETATM 61 O HOH B 20 21.808 16.723 14.898 1.00 0.00 B O
65
+ HETATM 62 H1 HOH B 20 21.001 17.200 15.138 1.00 0.00 B H
66
+ HETATM 63 H2 HOH B 20 21.614 16.416 13.988 1.00 0.00 B H
67
+ HETATM 64 O HOH B 21 9.067 14.588 9.823 1.00 0.00 B O
68
+ HETATM 65 H1 HOH B 21 8.839 13.656 9.695 1.00 0.00 B H
69
+ HETATM 66 H2 HOH B 21 8.731 14.870 10.685 1.00 0.00 B H
70
+ HETATM 67 O HOH B 22 18.151 29.150 8.207 1.00 0.00 B O
71
+ HETATM 68 H1 HOH B 22 18.236 28.863 7.278 1.00 0.00 B H
72
+ HETATM 69 H2 HOH B 22 17.555 28.476 8.572 1.00 0.00 B H
73
+ HETATM 70 O HOH B 23 16.261 22.457 10.834 1.00 0.00 B O
74
+ HETATM 71 H1 HOH B 23 17.092 22.053 11.019 1.00 0.00 B H
75
+ HETATM 72 H2 HOH B 23 15.688 21.691 10.857 1.00 0.00 B H
76
+ HETATM 73 O HOH B 24 1.532 23.637 0.252 1.00 0.00 B O
77
+ HETATM 74 H1 HOH B 24 0.670 23.288 -0.046 1.00 0.00 B H
78
+ HETATM 75 H2 HOH B 24 1.433 23.943 1.151 1.00 0.00 B H
79
+ HETATM 76 O HOH B 25 20.958 16.112 12.521 1.00 0.00 B O
80
+ HETATM 77 H1 HOH B 25 20.024 16.167 12.301 1.00 0.00 B H
81
+ HETATM 78 H2 HOH B 25 21.407 16.667 11.889 1.00 0.00 B H
82
+ HETATM 79 O HOH B 26 3.486 14.949 0.930 1.00 0.00 B O
83
+ HETATM 80 H1 HOH B 26 2.820 14.856 1.588 1.00 0.00 B H
84
+ HETATM 81 H2 HOH B 26 4.079 15.680 1.016 1.00 0.00 B H
85
+ HETATM 82 O HOH B 27 23.458 11.269 8.059 1.00 0.00 B O
86
+ HETATM 83 H1 HOH B 27 24.089 10.751 8.576 1.00 0.00 B H
87
+ HETATM 84 H2 HOH B 27 23.436 12.168 8.483 1.00 0.00 B H
88
+ HETATM 85 O HOH B 28 11.859 12.103 4.768 1.00 0.00 B O
89
+ HETATM 86 H1 HOH B 28 11.710 12.968 4.375 1.00 0.00 B H
90
+ HETATM 87 H2 HOH B 28 12.484 11.562 4.221 1.00 0.00 B H
91
+ HETATM 88 O HOH B 29 32.088 33.099 16.372 1.00 0.00 B O
92
+ HETATM 89 H1 HOH B 29 32.034 34.028 16.040 1.00 0.00 B H
93
+ HETATM 90 H2 HOH B 29 32.044 32.444 15.632 1.00 0.00 B H
94
+ HETATM 91 O HOH B 30 5.294 12.973 0.028 1.00 0.00 B O
95
+ HETATM 92 H1 HOH B 30 4.830 13.716 0.386 1.00 0.00 B H
96
+ HETATM 93 H2 HOH B 30 6.034 13.235 -0.541 1.00 0.00 B H
97
+ HETATM 94 O HOH B 31 20.542 24.389 12.209 1.00 0.00 B O
98
+ HETATM 95 H1 HOH B 31 20.249 25.303 12.372 1.00 0.00 B H
99
+ HETATM 96 H2 HOH B 31 19.737 23.863 12.334 1.00 0.00 B H
100
+ HETATM 97 O HOH B 32 14.592 20.497 11.064 1.00 0.00 B O
101
+ HETATM 98 H1 HOH B 32 14.849 19.771 10.469 1.00 0.00 B H
102
+ HETATM 99 H2 HOH B 32 14.003 21.079 10.533 1.00 0.00 B H
103
+ HETATM 100 O HOH B 33 31.297 30.947 14.648 1.00 0.00 B O
104
+ HETATM 101 H1 HOH B 33 30.330 30.807 14.610 1.00 0.00 B H
105
+ HETATM 102 H2 HOH B 33 31.796 30.228 14.298 1.00 0.00 B H
106
+ HETATM 103 O HOH B 34 13.354 13.757 14.914 1.00 0.00 B O
107
+ HETATM 104 H1 HOH B 34 13.361 13.077 15.609 1.00 0.00 B H
108
+ HETATM 105 H2 HOH B 34 13.059 13.242 14.142 1.00 0.00 B H
109
+ HETATM 106 O HOH B 35 23.945 14.007 4.643 1.00 0.00 B O
110
+ HETATM 107 H1 HOH B 35 24.418 13.451 5.245 1.00 0.00 B H
111
+ HETATM 108 H2 HOH B 35 23.019 13.939 4.903 1.00 0.00 B H
112
+ HETATM 109 O HOH B 36 15.722 11.451 15.754 1.00 0.00 B O
113
+ HETATM 110 H1 HOH B 36 16.415 11.051 16.358 1.00 0.00 B H
114
+ HETATM 111 H2 HOH B 36 14.928 11.475 16.330 1.00 0.00 B H
115
+ HETATM 112 O HOH B 37 16.261 18.378 15.182 1.00 0.00 B O
116
+ HETATM 113 H1 HOH B 37 15.617 17.814 15.632 1.00 0.00 B H
117
+ HETATM 114 H2 HOH B 37 15.831 18.746 14.376 1.00 0.00 B H
118
+ HETATM 115 O HOH B 38 12.505 12.393 12.644 1.00 0.00 B O
119
+ HETATM 116 H1 HOH B 38 13.315 12.077 12.311 1.00 0.00 B H
120
+ HETATM 117 H2 HOH B 38 12.120 11.631 13.036 1.00 0.00 B H
121
+ HETATM 118 O HOH B 39 19.515 26.901 11.979 1.00 0.00 B O
122
+ HETATM 119 H1 HOH B 39 19.920 26.980 11.110 1.00 0.00 B H
123
+ HETATM 120 H2 HOH B 39 19.059 27.765 11.986 1.00 0.00 B H
124
+ HETATM 121 O HOH B 40 6.328 6.575 5.367 1.00 0.00 B O
125
+ HETATM 122 H1 HOH B 40 5.985 5.991 6.052 1.00 0.00 B H
126
+ HETATM 123 H2 HOH B 40 6.530 7.446 5.787 1.00 0.00 B H
127
+ HETATM 124 O HOH B 41 11.732 14.946 12.175 1.00 0.00 B O
128
+ HETATM 125 H1 HOH B 41 11.558 14.031 12.429 1.00 0.00 B H
129
+ HETATM 126 H2 HOH B 41 12.124 14.808 11.299 1.00 0.00 B H
130
+ HETATM 127 O HOH B 42 4.551 10.727 1.617 1.00 0.00 B O
131
+ HETATM 128 H1 HOH B 42 4.235 10.189 0.919 1.00 0.00 B H
132
+ HETATM 129 H2 HOH B 42 4.876 11.475 1.128 1.00 0.00 B H
133
+ HETATM 130 O HOH B 43 35.906 16.995 17.187 1.00 0.00 B O
134
+ HETATM 131 H1 HOH B 43 36.888 16.901 17.122 1.00 0.00 B H
135
+ HETATM 132 H2 HOH B 43 35.454 16.277 16.785 1.00 0.00 B H
136
+ HETATM 133 O HOH B 44 11.465 29.920 8.371 1.00 0.00 B O
137
+ HETATM 134 H1 HOH B 44 11.453 29.655 9.325 1.00 0.00 B H
138
+ HETATM 135 H2 HOH B 44 11.255 30.868 8.390 1.00 0.00 B H
139
+ HETATM 136 O HOH B 45 17.224 31.992 12.519 1.00 0.00 B O
140
+ HETATM 137 H1 HOH B 45 17.531 32.614 13.182 1.00 0.00 B H
141
+ HETATM 138 H2 HOH B 45 16.830 32.457 11.804 1.00 0.00 B H
142
+ HETATM 139 O HOH B 46 21.415 5.342 5.966 1.00 0.00 B O
143
+ HETATM 140 H1 HOH B 46 21.329 5.735 5.074 1.00 0.00 B H
144
+ HETATM 141 H2 HOH B 46 20.628 5.663 6.418 1.00 0.00 B H
145
+ HETATM 142 O HOH B 47 10.718 10.610 13.940 1.00 0.00 B O
146
+ HETATM 143 H1 HOH B 47 10.728 10.754 14.855 1.00 0.00 B H
147
+ HETATM 144 H2 HOH B 47 11.214 9.833 13.770 1.00 0.00 B H
148
+ HETATM 145 O HOH B 48 31.094 13.088 13.563 1.00 0.00 B O
149
+ HETATM 146 H1 HOH B 48 30.318 12.881 12.996 1.00 0.00 B H
150
+ HETATM 147 H2 HOH B 48 31.805 12.488 13.266 1.00 0.00 B H
151
+ HETATM 148 O HOH B 49 21.814 13.464 12.816 1.00 0.00 B O
152
+ HETATM 149 H1 HOH B 49 21.671 14.357 12.494 1.00 0.00 B H
153
+ HETATM 150 H2 HOH B 49 22.549 13.619 13.546 1.00 0.00 B H
154
+ HETATM 151 O HOH B 50 16.053 13.064 8.221 1.00 0.00 B O
155
+ HETATM 152 H1 HOH B 50 16.111 12.320 8.863 1.00 0.00 B H
156
+ HETATM 153 H2 HOH B 50 16.090 13.926 8.693 1.00 0.00 B H
157
+ HETATM 154 O HOH B 51 21.108 13.934 5.852 1.00 0.00 B O
158
+ HETATM 155 H1 HOH B 51 21.162 12.888 5.793 1.00 0.00 B H
159
+ HETATM 156 H2 HOH B 51 20.228 14.094 6.225 1.00 0.00 B H
160
+ HETATM 157 O HOH B 52 16.143 15.037 3.081 1.00 0.00 B O
161
+ HETATM 158 H1 HOH B 52 15.425 15.623 3.237 1.00 0.00 B H
162
+ HETATM 159 H2 HOH B 52 16.875 15.442 2.646 1.00 0.00 B H
163
+ HETATM 160 O HOH B 53 19.807 12.793 14.885 1.00 0.00 B O
164
+ HETATM 161 H1 HOH B 53 20.111 13.043 13.987 1.00 0.00 B H
165
+ HETATM 162 H2 HOH B 53 19.240 13.551 15.156 1.00 0.00 B H
166
+ HETATM 163 O HOH B 54 19.460 25.255 15.422 1.00 0.00 B O
167
+ HETATM 164 H1 HOH B 54 19.857 26.104 15.403 1.00 0.00 B H
168
+ HETATM 165 H2 HOH B 54 20.126 24.746 15.971 1.00 0.00 B H
169
+ HETATM 166 O HOH B 55 25.633 24.639 15.910 1.00 0.00 B O
170
+ HETATM 167 H1 HOH B 55 25.408 25.480 15.518 1.00 0.00 B H
171
+ HETATM 168 H2 HOH B 55 25.574 23.961 15.270 1.00 0.00 B H
172
+ HETATM 169 O HOH B 56 0.994 8.519 1.100 1.00 0.00 B O
173
+ HETATM 170 H1 HOH B 56 1.775 8.528 0.499 1.00 0.00 B H
174
+ HETATM 171 H2 HOH B 56 0.871 9.520 1.302 1.00 0.00 B H
175
+ HETATM 172 O HOH B 57 27.649 19.635 13.286 1.00 0.00 B O
176
+ HETATM 173 H1 HOH B 57 27.128 19.272 14.014 1.00 0.00 B H
177
+ HETATM 174 H2 HOH B 57 28.634 19.350 13.436 1.00 0.00 B H
178
+ HETATM 175 O HOH B 58 17.540 20.962 0.803 1.00 0.00 B O
179
+ HETATM 176 H1 HOH B 58 18.124 20.953 0.045 1.00 0.00 B H
180
+ HETATM 177 H2 HOH B 58 17.180 21.870 0.761 1.00 0.00 B H
181
+ HETATM 178 O HOH B 59 6.439 7.155 0.955 1.00 0.00 B O
182
+ HETATM 179 H1 HOH B 59 6.154 6.398 0.375 1.00 0.00 B H
183
+ HETATM 180 H2 HOH B 59 5.799 6.962 1.732 1.00 0.00 B H
184
+ HETATM 181 O HOH B 60 11.821 14.651 9.288 1.00 0.00 B O
185
+ HETATM 182 H1 HOH B 60 10.890 14.647 9.501 1.00 0.00 B H
186
+ HETATM 183 H2 HOH B 60 11.891 15.474 8.829 1.00 0.00 B H
187
+ HETATM 184 O HOH B 61 19.339 9.976 4.567 1.00 0.00 B O
188
+ HETATM 185 H1 HOH B 61 19.474 10.455 3.725 1.00 0.00 B H
189
+ HETATM 186 H2 HOH B 61 18.516 10.303 4.896 1.00 0.00 B H
190
+ HETATM 187 O HOH B 62 15.826 30.271 14.271 1.00 0.00 B O
191
+ HETATM 188 H1 HOH B 62 16.088 30.963 13.679 1.00 0.00 B H
192
+ HETATM 189 H2 HOH B 62 14.950 30.045 13.926 1.00 0.00 B H
193
+ HETATM 190 O HOH B 63 16.394 16.283 11.953 1.00 0.00 B O
194
+ HETATM 191 H1 HOH B 63 17.064 16.967 12.189 1.00 0.00 B H
195
+ HETATM 192 H2 HOH B 63 15.580 16.381 12.466 1.00 0.00 B H
196
+ HETATM 193 O HOH B 64 22.639 21.693 16.104 1.00 0.00 B O
197
+ HETATM 194 H1 HOH B 64 23.195 21.268 15.435 1.00 0.00 B H
198
+ HETATM 195 H2 HOH B 64 22.001 20.991 16.379 1.00 0.00 B H
199
+ HETATM 196 O HOH B 65 10.060 19.213 4.127 1.00 0.00 B O
200
+ HETATM 197 H1 HOH B 65 10.374 18.249 4.017 1.00 0.00 B H
201
+ HETATM 198 H2 HOH B 65 10.326 19.291 5.071 1.00 0.00 B H
202
+ HETATM 199 O HOH B 66 20.268 19.297 3.311 1.00 0.00 B O
203
+ HETATM 200 H1 HOH B 66 20.615 19.693 2.512 1.00 0.00 B H
204
+ HETATM 201 H2 HOH B 66 20.720 18.459 3.512 1.00 0.00 B H
205
+ HETATM 202 O HOH B 67 35.211 19.594 17.046 1.00 0.00 B O
206
+ HETATM 203 H1 HOH B 67 35.924 20.155 17.373 1.00 0.00 B H
207
+ HETATM 204 H2 HOH B 67 35.329 18.683 17.365 1.00 0.00 B H
208
+ HETATM 205 O HOH B 68 19.235 21.174 11.890 1.00 0.00 B O
209
+ HETATM 206 H1 HOH B 68 19.540 20.775 11.056 1.00 0.00 B H
210
+ HETATM 207 H2 HOH B 68 19.715 20.702 12.587 1.00 0.00 B H
211
+ HETATM 208 O HOH B 69 12.913 32.967 12.788 1.00 0.00 B O
212
+ HETATM 209 H1 HOH B 69 13.377 32.971 13.676 1.00 0.00 B H
213
+ HETATM 210 H2 HOH B 69 13.140 32.194 12.252 1.00 0.00 B H
214
+ HETATM 211 O HOH B 70 28.673 15.214 15.198 1.00 0.00 B O
215
+ HETATM 212 H1 HOH B 70 29.248 14.835 15.859 1.00 0.00 B H
216
+ HETATM 213 H2 HOH B 70 27.875 15.419 15.692 1.00 0.00 B H
217
+ HETATM 214 O HOH B 71 13.281 21.580 3.584 1.00 0.00 B O
218
+ HETATM 215 H1 HOH B 71 13.469 20.655 3.381 1.00 0.00 B H
219
+ HETATM 216 H2 HOH B 71 14.032 21.980 3.984 1.00 0.00 B H
220
+ HETATM 217 O HOH B 72 15.556 9.312 10.628 1.00 0.00 B O
221
+ HETATM 218 H1 HOH B 72 14.797 8.699 10.590 1.00 0.00 B H
222
+ HETATM 219 H2 HOH B 72 15.719 9.534 9.656 1.00 0.00 B H
223
+ HETATM 220 O HOH B 73 25.387 10.190 3.900 1.00 0.00 B O
224
+ HETATM 221 H1 HOH B 73 25.611 9.240 3.881 1.00 0.00 B H
225
+ HETATM 222 H2 HOH B 73 25.637 10.485 3.003 1.00 0.00 B H
226
+ HETATM 223 O HOH B 74 22.221 21.696 12.573 1.00 0.00 B O
227
+ HETATM 224 H1 HOH B 74 23.050 21.744 13.063 1.00 0.00 B H
228
+ HETATM 225 H2 HOH B 74 21.928 22.604 12.449 1.00 0.00 B H
229
+ HETATM 226 O HOH B 75 18.607 9.002 0.219 1.00 0.00 B O
230
+ HETATM 227 H1 HOH B 75 18.076 9.299 -0.611 1.00 0.00 B H
231
+ HETATM 228 H2 HOH B 75 19.406 8.650 -0.241 1.00 0.00 B H
232
+ HETATM 229 O HOH B 76 23.236 4.771 2.696 1.00 0.00 B O
233
+ HETATM 230 H1 HOH B 76 22.689 5.567 2.909 1.00 0.00 B H
234
+ HETATM 231 H2 HOH B 76 23.354 4.736 1.728 1.00 0.00 B H
235
+ HETATM 232 O HOH B 77 9.233 23.535 1.940 1.00 0.00 B O
236
+ HETATM 233 H1 HOH B 77 9.397 23.080 1.109 1.00 0.00 B H
237
+ HETATM 234 H2 HOH B 77 10.109 23.725 2.299 1.00 0.00 B H
238
+ HETATM 235 O HOH B 78 33.019 20.202 15.769 1.00 0.00 B O
239
+ HETATM 236 H1 HOH B 78 33.851 19.974 16.268 1.00 0.00 B H
240
+ HETATM 237 H2 HOH B 78 32.895 19.579 15.001 1.00 0.00 B H
241
+ HETATM 238 O HOH B 79 20.518 3.366 3.364 1.00 0.00 B O
242
+ HETATM 239 H1 HOH B 79 20.835 2.458 3.398 1.00 0.00 B H
243
+ HETATM 240 H2 HOH B 79 21.218 3.992 3.438 1.00 0.00 B H
244
+ HETATM 241 O HOH B 80 31.024 11.435 15.822 1.00 0.00 B O
245
+ HETATM 242 H1 HOH B 80 30.947 12.173 16.464 1.00 0.00 B H
246
+ HETATM 243 H2 HOH B 80 30.985 11.956 15.014 1.00 0.00 B H
247
+ HETATM 244 O HOH B 81 22.943 11.728 0.026 1.00 0.00 B O
248
+ HETATM 245 H1 HOH B 81 23.886 11.467 0.196 1.00 0.00 B H
249
+ HETATM 246 H2 HOH B 81 22.529 11.728 0.900 1.00 0.00 B H
250
+ HETATM 247 O HOH B 82 3.517 8.356 0.032 1.00 0.00 B O
251
+ HETATM 248 H1 HOH B 82 3.770 7.842 -0.717 1.00 0.00 B H
252
+ HETATM 249 H2 HOH B 82 3.968 7.938 0.771 1.00 0.00 B H
253
+ HETATM 250 O HOH B 83 14.276 24.570 10.381 1.00 0.00 B O
254
+ HETATM 251 H1 HOH B 83 15.083 24.102 10.660 1.00 0.00 B H
255
+ HETATM 252 H2 HOH B 83 13.512 24.141 10.844 1.00 0.00 B H
256
+ HETATM 253 O HOH B 84 22.836 9.336 3.784 1.00 0.00 B O
257
+ HETATM 254 H1 HOH B 84 22.879 9.437 4.799 1.00 0.00 B H
258
+ HETATM 255 H2 HOH B 84 23.799 9.444 3.514 1.00 0.00 B H
259
+ HETATM 256 O HOH B 85 22.990 22.445 2.276 1.00 0.00 B O
260
+ HETATM 257 H1 HOH B 85 23.941 22.068 2.284 1.00 0.00 B H
261
+ HETATM 258 H2 HOH B 85 22.718 22.354 3.198 1.00 0.00 B H
262
+ HETATM 259 O HOH B 86 15.328 5.345 7.206 1.00 0.00 B O
263
+ HETATM 260 H1 HOH B 86 15.787 5.764 6.473 1.00 0.00 B H
264
+ HETATM 261 H2 HOH B 86 14.434 5.277 6.848 1.00 0.00 B H
265
+ HETATM 262 O HOH B 87 21.174 15.759 9.272 1.00 0.00 B O
266
+ HETATM 263 H1 HOH B 87 20.802 16.461 9.767 1.00 0.00 B H
267
+ HETATM 264 H2 HOH B 87 20.466 15.089 9.404 1.00 0.00 B H
268
+ HETATM 265 O HOH B 88 10.439 20.301 11.447 1.00 0.00 B O
269
+ HETATM 266 H1 HOH B 88 10.512 20.929 10.718 1.00 0.00 B H
270
+ HETATM 267 H2 HOH B 88 9.468 20.277 11.572 1.00 0.00 B H
271
+ HETATM 268 O HOH B 89 21.248 17.408 6.788 1.00 0.00 B O
272
+ HETATM 269 H1 HOH B 89 21.634 16.726 7.387 1.00 0.00 B H
273
+ HETATM 270 H2 HOH B 89 20.250 17.291 6.844 1.00 0.00 B H
274
+ HETATM 271 O HOH B 90 23.607 26.252 3.434 1.00 0.00 B O
275
+ HETATM 272 H1 HOH B 90 23.593 27.211 3.153 1.00 0.00 B H
276
+ HETATM 273 H2 HOH B 90 22.834 25.865 2.995 1.00 0.00 B H
277
+ HETATM 274 O HOH B 91 12.185 26.841 10.323 1.00 0.00 B O
278
+ HETATM 275 H1 HOH B 91 12.571 26.215 9.607 1.00 0.00 B H
279
+ HETATM 276 H2 HOH B 91 11.255 27.077 10.069 1.00 0.00 B H
280
+ HETATM 277 O HOH B 92 13.579 31.460 10.517 1.00 0.00 B O
281
+ HETATM 278 H1 HOH B 92 14.428 30.990 10.296 1.00 0.00 B H
282
+ HETATM 279 H2 HOH B 92 13.275 31.740 9.654 1.00 0.00 B H
283
+ HETATM 280 O HOH B 93 18.699 17.980 12.147 1.00 0.00 B O
284
+ HETATM 281 H1 HOH B 93 19.287 18.480 11.522 1.00 0.00 B H
285
+ HETATM 282 H2 HOH B 93 19.083 18.300 12.982 1.00 0.00 B H
286
+ HETATM 283 O HOH B 94 11.538 17.298 8.114 1.00 0.00 B O
287
+ HETATM 284 H1 HOH B 94 12.388 17.224 7.655 1.00 0.00 B H
288
+ HETATM 285 H2 HOH B 94 11.814 17.496 9.032 1.00 0.00 B H
289
+ HETATM 286 O HOH B 95 1.108 11.114 1.038 1.00 0.00 B O
290
+ HETATM 287 H1 HOH B 95 1.012 12.034 1.447 1.00 0.00 B H
291
+ HETATM 288 H2 HOH B 95 1.863 11.151 0.425 1.00 0.00 B H
292
+ HETATM 289 O HOH B 96 15.189 12.002 11.526 1.00 0.00 B O
293
+ HETATM 290 H1 HOH B 96 15.478 11.091 11.408 1.00 0.00 B H
294
+ HETATM 291 H2 HOH B 96 15.708 12.399 12.293 1.00 0.00 B H
295
+ HETATM 292 O HOH B 97 3.851 9.360 5.335 1.00 0.00 B O
296
+ HETATM 293 H1 HOH B 97 3.957 8.726 4.578 1.00 0.00 B H
297
+ HETATM 294 H2 HOH B 97 4.659 9.141 5.776 1.00 0.00 B H
298
+ HETATM 295 O HOH B 98 22.790 17.626 11.219 1.00 0.00 B O
299
+ HETATM 296 H1 HOH B 98 23.351 17.713 12.036 1.00 0.00 B H
300
+ HETATM 297 H2 HOH B 98 23.464 17.613 10.529 1.00 0.00 B H
301
+ HETATM 298 O HOH B 99 31.440 32.947 12.770 1.00 0.00 B O
302
+ HETATM 299 H1 HOH B 99 31.436 32.364 13.492 1.00 0.00 B H
303
+ HETATM 300 H2 HOH B 99 31.249 32.384 12.016 1.00 0.00 B H
304
+ HETATM 301 O HOH B 100 11.572 22.179 13.476 1.00 0.00 B O
305
+ HETATM 302 H1 HOH B 100 11.288 22.553 12.652 1.00 0.00 B H
306
+ HETATM 303 H2 HOH B 100 10.679 22.139 13.969 1.00 0.00 B H
307
+ HETATM 304 O HOH B 101 5.804 4.520 0.549 1.00 0.00 B O
308
+ HETATM 305 H1 HOH B 101 4.915 4.132 0.663 1.00 0.00 B H
309
+ HETATM 306 H2 HOH B 101 6.124 4.649 1.459 1.00 0.00 B H
310
+ HETATM 307 O HOH B 102 17.606 21.592 5.269 1.00 0.00 B O
311
+ HETATM 308 H1 HOH B 102 17.469 20.711 4.918 1.00 0.00 B H
312
+ HETATM 309 H2 HOH B 102 16.740 21.994 5.264 1.00 0.00 B H
313
+ HETATM 310 O HOH B 103 26.567 31.632 15.246 1.00 0.00 B O
314
+ HETATM 311 H1 HOH B 103 26.354 32.071 14.392 1.00 0.00 B H
315
+ HETATM 312 H2 HOH B 103 26.386 32.182 16.002 1.00 0.00 B H
316
+ HETATM 313 O HOH B 104 18.415 23.469 8.481 1.00 0.00 B O
317
+ HETATM 314 H1 HOH B 104 18.406 24.105 9.219 1.00 0.00 B H
318
+ HETATM 315 H2 HOH B 104 19.110 23.898 7.885 1.00 0.00 B H
319
+ HETATM 316 O HOH B 105 13.235 26.738 6.290 1.00 0.00 B O
320
+ HETATM 317 H1 HOH B 105 14.169 26.485 6.442 1.00 0.00 B H
321
+ HETATM 318 H2 HOH B 105 12.906 26.240 5.575 1.00 0.00 B H
322
+ HETATM 319 O HOH B 106 32.731 11.108 12.388 1.00 0.00 B O
323
+ HETATM 320 H1 HOH B 106 32.249 10.222 12.370 1.00 0.00 B H
324
+ HETATM 321 H2 HOH B 106 33.465 10.865 12.950 1.00 0.00 B H
325
+ HETATM 322 O HOH B 107 18.401 14.831 15.519 1.00 0.00 B O
326
+ HETATM 323 H1 HOH B 107 18.559 15.254 16.343 1.00 0.00 B H
327
+ HETATM 324 H2 HOH B 107 18.767 15.381 14.798 1.00 0.00 B H
328
+ HETATM 325 O HOH B 108 9.154 7.333 0.062 1.00 0.00 B O
329
+ HETATM 326 H1 HOH B 108 9.481 6.805 0.793 1.00 0.00 B H
330
+ HETATM 327 H2 HOH B 108 8.218 7.482 0.354 1.00 0.00 B H
331
+ HETATM 328 O HOH B 109 21.610 6.770 3.480 1.00 0.00 B O
332
+ HETATM 329 H1 HOH B 109 20.773 7.064 3.144 1.00 0.00 B H
333
+ HETATM 330 H2 HOH B 109 22.098 7.625 3.679 1.00 0.00 B H
334
+ HETATM 331 O HOH B 110 10.546 19.519 7.062 1.00 0.00 B O
335
+ HETATM 332 H1 HOH B 110 9.976 20.079 7.666 1.00 0.00 B H
336
+ HETATM 333 H2 HOH B 110 10.752 18.684 7.561 1.00 0.00 B H
337
+ HETATM 334 O HOH B 111 13.247 6.341 3.667 1.00 0.00 B O
338
+ HETATM 335 H1 HOH B 111 12.810 5.942 4.457 1.00 0.00 B H
339
+ HETATM 336 H2 HOH B 111 13.514 7.235 3.893 1.00 0.00 B H
340
+ HETATM 337 O HOH B 112 18.481 14.660 12.576 1.00 0.00 B O
341
+ HETATM 338 H1 HOH B 112 17.623 15.166 12.409 1.00 0.00 B H
342
+ HETATM 339 H2 HOH B 112 18.676 14.235 11.725 1.00 0.00 B H
343
+ HETATM 340 O HOH B 113 14.791 17.432 4.769 1.00 0.00 B O
344
+ HETATM 341 H1 HOH B 113 14.426 18.223 5.093 1.00 0.00 B H
345
+ HETATM 342 H2 HOH B 113 14.717 16.729 5.482 1.00 0.00 B H
346
+ HETATM 343 O HOH B 114 15.074 23.833 16.206 1.00 0.00 B O
347
+ HETATM 344 H1 HOH B 114 14.636 23.517 15.420 1.00 0.00 B H
348
+ HETATM 345 H2 HOH B 114 15.717 24.412 15.851 1.00 0.00 B H
349
+ HETATM 346 O HOH B 115 7.243 18.259 4.355 1.00 0.00 B O
350
+ HETATM 347 H1 HOH B 115 8.091 18.713 4.286 1.00 0.00 B H
351
+ HETATM 348 H2 HOH B 115 7.333 17.444 4.806 1.00 0.00 B H
352
+ HETATM 349 O HOH B 116 11.658 10.304 9.666 1.00 0.00 B O
353
+ HETATM 350 H1 HOH B 116 11.724 10.051 10.603 1.00 0.00 B H
354
+ HETATM 351 H2 HOH B 116 12.070 11.182 9.542 1.00 0.00 B H
355
+ HETATM 352 O HOH B 117 25.080 23.407 6.590 1.00 0.00 B O
356
+ HETATM 353 H1 HOH B 117 25.620 24.086 6.166 1.00 0.00 B H
357
+ HETATM 354 H2 HOH B 117 24.868 23.526 7.518 1.00 0.00 B H
358
+ HETATM 355 O HOH B 118 34.850 15.060 15.662 1.00 0.00 B O
359
+ HETATM 356 H1 HOH B 118 34.572 15.744 15.003 1.00 0.00 B H
360
+ HETATM 357 H2 HOH B 118 35.731 14.843 15.398 1.00 0.00 B H
361
+ HETATM 358 O HOH B 119 25.366 17.952 9.934 1.00 0.00 B O
362
+ HETATM 359 H1 HOH B 119 25.679 18.824 10.157 1.00 0.00 B H
363
+ HETATM 360 H2 HOH B 119 25.406 17.856 8.966 1.00 0.00 B H
364
+ HETATM 361 O HOH B 120 8.238 1.914 2.189 1.00 0.00 B O
365
+ HETATM 362 H1 HOH B 120 8.290 2.465 1.389 1.00 0.00 B H
366
+ HETATM 363 H2 HOH B 120 8.582 1.033 1.941 1.00 0.00 B H
367
+ HETATM 364 O HOH B 121 14.433 26.835 15.247 1.00 0.00 B O
368
+ HETATM 365 H1 HOH B 121 14.538 26.922 16.223 1.00 0.00 B H
369
+ HETATM 366 H2 HOH B 121 13.590 26.399 15.098 1.00 0.00 B H
370
+ HETATM 367 O HOH B 122 13.969 33.532 15.083 1.00 0.00 B O
371
+ HETATM 368 H1 HOH B 122 14.510 34.354 15.123 1.00 0.00 B H
372
+ HETATM 369 H2 HOH B 122 14.374 33.010 15.767 1.00 0.00 B H
373
+ HETATM 370 O HOH B 123 2.904 18.807 2.104 1.00 0.00 B O
374
+ HETATM 371 H1 HOH B 123 3.789 18.942 2.460 1.00 0.00 B H
375
+ HETATM 372 H2 HOH B 123 2.358 19.554 2.414 1.00 0.00 B H
376
+ HETATM 373 O HOH B 124 12.827 22.238 8.854 1.00 0.00 B O
377
+ HETATM 374 H1 HOH B 124 12.769 21.814 7.985 1.00 0.00 B H
378
+ HETATM 375 H2 HOH B 124 12.982 23.177 8.676 1.00 0.00 B H
379
+ HETATM 376 O HOH B 125 16.290 26.456 13.172 1.00 0.00 B O
380
+ HETATM 377 H1 HOH B 125 15.757 26.199 13.927 1.00 0.00 B H
381
+ HETATM 378 H2 HOH B 125 16.590 25.562 12.813 1.00 0.00 B H
382
+ HETATM 379 O HOH B 126 22.978 11.420 11.345 1.00 0.00 B O
383
+ HETATM 380 H1 HOH B 126 22.584 11.976 11.987 1.00 0.00 B H
384
+ HETATM 381 H2 HOH B 126 23.987 11.480 11.404 1.00 0.00 B H
385
+ HETATM 382 O HOH B 127 8.103 17.280 8.163 1.00 0.00 B O
386
+ HETATM 383 H1 HOH B 127 7.896 16.454 8.621 1.00 0.00 B H
387
+ HETATM 384 H2 HOH B 127 7.634 17.941 8.796 1.00 0.00 B H
388
+ HETATM 385 O HOH B 128 10.086 8.044 9.095 1.00 0.00 B O
389
+ HETATM 386 H1 HOH B 128 10.650 8.824 9.071 1.00 0.00 B H
390
+ HETATM 387 H2 HOH B 128 9.237 8.483 8.822 1.00 0.00 B H
391
+ HETATM 388 O HOH B 129 30.784 19.523 9.499 1.00 0.00 B O
392
+ HETATM 389 H1 HOH B 129 29.989 19.088 9.084 1.00 0.00 B H
393
+ HETATM 390 H2 HOH B 129 31.067 20.153 8.795 1.00 0.00 B H
394
+ HETATM 391 O HOH B 130 12.219 9.306 3.761 1.00 0.00 B O
395
+ HETATM 392 H1 HOH B 130 12.023 9.194 2.778 1.00 0.00 B H
396
+ HETATM 393 H2 HOH B 130 11.483 8.950 4.250 1.00 0.00 B H
397
+ HETATM 394 O HOH B 131 11.447 3.204 0.947 1.00 0.00 B O
398
+ HETATM 395 H1 HOH B 131 10.599 2.867 0.632 1.00 0.00 B H
399
+ HETATM 396 H2 HOH B 131 11.817 2.611 1.587 1.00 0.00 B H
400
+ HETATM 397 O HOH B 132 21.039 11.300 6.083 1.00 0.00 B O
401
+ HETATM 398 H1 HOH B 132 21.446 10.758 6.803 1.00 0.00 B H
402
+ HETATM 399 H2 HOH B 132 20.505 10.608 5.549 1.00 0.00 B H
403
+ HETATM 400 O HOH B 133 26.081 25.137 2.491 1.00 0.00 B O
404
+ HETATM 401 H1 HOH B 133 25.167 25.453 2.601 1.00 0.00 B H
405
+ HETATM 402 H2 HOH B 133 26.537 24.981 3.334 1.00 0.00 B H
406
+ HETATM 403 O HOH B 134 3.316 4.369 2.012 1.00 0.00 B O
407
+ HETATM 404 H1 HOH B 134 3.179 3.406 1.993 1.00 0.00 B H
408
+ HETATM 405 H2 HOH B 134 3.202 4.599 3.001 1.00 0.00 B H
409
+ HETATM 406 O HOH B 135 11.600 5.955 1.213 1.00 0.00 B O
410
+ HETATM 407 H1 HOH B 135 11.455 4.993 0.992 1.00 0.00 B H
411
+ HETATM 408 H2 HOH B 135 12.306 6.038 1.908 1.00 0.00 B H
412
+ HETATM 409 O HOH B 136 9.999 5.587 3.644 1.00 0.00 B O
413
+ HETATM 410 H1 HOH B 136 10.088 6.299 4.232 1.00 0.00 B H
414
+ HETATM 411 H2 HOH B 136 10.681 5.660 2.954 1.00 0.00 B H
415
+ HETATM 412 O HOH B 137 7.928 26.498 6.163 1.00 0.00 B O
416
+ HETATM 413 H1 HOH B 137 7.019 26.670 5.933 1.00 0.00 B H
417
+ HETATM 414 H2 HOH B 137 8.396 26.724 5.298 1.00 0.00 B H
418
+ HETATM 415 O HOH B 138 9.031 21.585 8.387 1.00 0.00 B O
419
+ HETATM 416 H1 HOH B 138 9.040 22.438 8.913 1.00 0.00 B H
420
+ HETATM 417 H2 HOH B 138 8.300 21.713 7.791 1.00 0.00 B H
421
+ HETATM 418 O HOH B 139 11.557 18.855 0.087 1.00 0.00 B O
422
+ HETATM 419 H1 HOH B 139 11.410 17.918 0.102 1.00 0.00 B H
423
+ HETATM 420 H2 HOH B 139 10.745 19.311 0.204 1.00 0.00 B H
424
+ HETATM 421 O HOH B 140 18.173 1.837 0.246 1.00 0.00 B O
425
+ HETATM 422 H1 HOH B 140 17.821 1.306 0.989 1.00 0.00 B H
426
+ HETATM 423 H2 HOH B 140 18.495 2.648 0.659 1.00 0.00 B H
427
+ HETATM 424 O HOH B 141 12.564 8.304 7.815 1.00 0.00 B O
428
+ HETATM 425 H1 HOH B 141 12.503 9.270 8.070 1.00 0.00 B H
429
+ HETATM 426 H2 HOH B 141 13.197 8.391 7.049 1.00 0.00 B H
430
+ HETATM 427 O HOH B 142 22.575 26.847 6.204 1.00 0.00 B O
431
+ HETATM 428 H1 HOH B 142 21.978 27.620 6.178 1.00 0.00 B H
432
+ HETATM 429 H2 HOH B 142 22.950 26.761 5.377 1.00 0.00 B H
433
+ HETATM 430 O HOH B 143 14.650 19.415 13.477 1.00 0.00 B O
434
+ HETATM 431 H1 HOH B 143 14.684 19.962 12.666 1.00 0.00 B H
435
+ HETATM 432 H2 HOH B 143 13.750 19.052 13.436 1.00 0.00 B H
436
+ HETATM 433 O HOH B 144 18.191 17.201 6.253 1.00 0.00 B O
437
+ HETATM 434 H1 HOH B 144 18.079 17.713 5.449 1.00 0.00 B H
438
+ HETATM 435 H2 HOH B 144 18.011 16.227 6.074 1.00 0.00 B H
439
+ HETATM 436 O HOH B 145 10.202 16.829 13.857 1.00 0.00 B O
440
+ HETATM 437 H1 HOH B 145 10.800 17.619 13.648 1.00 0.00 B H
441
+ HETATM 438 H2 HOH B 145 10.394 16.154 13.128 1.00 0.00 B H
442
+ HETATM 439 O HOH B 146 25.041 17.310 7.231 1.00 0.00 B O
443
+ HETATM 440 H1 HOH B 146 25.010 16.349 7.183 1.00 0.00 B H
444
+ HETATM 441 H2 HOH B 146 25.905 17.642 6.813 1.00 0.00 B H
445
+ HETATM 442 O HOH B 147 11.369 25.784 12.480 1.00 0.00 B O
446
+ HETATM 443 H1 HOH B 147 11.800 26.340 11.776 1.00 0.00 B H
447
+ HETATM 444 H2 HOH B 147 11.503 24.911 12.066 1.00 0.00 B H
448
+ HETATM 445 O HOH B 148 22.456 22.964 5.038 1.00 0.00 B O
449
+ HETATM 446 H1 HOH B 148 23.192 23.044 5.672 1.00 0.00 B H
450
+ HETATM 447 H2 HOH B 148 21.852 22.238 5.335 1.00 0.00 B H
451
+ HETATM 448 O HOH B 149 19.297 18.151 15.155 1.00 0.00 B O
452
+ HETATM 449 H1 HOH B 149 19.792 19.001 14.977 1.00 0.00 B H
453
+ HETATM 450 H2 HOH B 149 18.353 18.316 15.271 1.00 0.00 B H
454
+ HETATM 451 O HOH B 150 7.946 17.505 0.328 1.00 0.00 B O
455
+ HETATM 452 H1 HOH B 150 8.540 18.266 0.510 1.00 0.00 B H
456
+ HETATM 453 H2 HOH B 150 7.074 17.871 0.225 1.00 0.00 B H
457
+ HETATM 454 O HOH B 151 18.089 21.935 15.191 1.00 0.00 B O
458
+ HETATM 455 H1 HOH B 151 18.207 22.837 15.559 1.00 0.00 B H
459
+ HETATM 456 H2 HOH B 151 17.478 21.522 15.770 1.00 0.00 B H
460
+ HETATM 457 O HOH B 152 20.630 27.865 15.210 1.00 0.00 B O
461
+ HETATM 458 H1 HOH B 152 19.814 27.925 14.678 1.00 0.00 B H
462
+ HETATM 459 H2 HOH B 152 20.396 28.320 16.056 1.00 0.00 B H
463
+ HETATM 460 O HOH B 153 7.250 4.985 3.219 1.00 0.00 B O
464
+ HETATM 461 H1 HOH B 153 6.980 5.672 3.833 1.00 0.00 B H
465
+ HETATM 462 H2 HOH B 153 8.178 5.159 3.154 1.00 0.00 B H
466
+ HETATM 463 O HOH B 154 15.051 22.901 5.220 1.00 0.00 B O
467
+ HETATM 464 H1 HOH B 154 15.441 23.753 4.894 1.00 0.00 B H
468
+ HETATM 465 H2 HOH B 154 15.103 22.991 6.223 1.00 0.00 B H
469
+ HETATM 466 O HOH B 155 21.196 24.941 3.354 1.00 0.00 B O
470
+ HETATM 467 H1 HOH B 155 21.821 24.444 3.904 1.00 0.00 B H
471
+ HETATM 468 H2 HOH B 155 20.546 24.206 3.193 1.00 0.00 B H
472
+ HETATM 469 O HOH B 156 3.371 5.076 4.564 1.00 0.00 B O
473
+ HETATM 470 H1 HOH B 156 4.049 4.370 4.685 1.00 0.00 B H
474
+ HETATM 471 H2 HOH B 156 2.899 5.017 5.413 1.00 0.00 B H
475
+ HETATM 472 O HOH B 157 12.403 8.838 0.787 1.00 0.00 B O
476
+ HETATM 473 H1 HOH B 157 11.829 9.417 0.262 1.00 0.00 B H
477
+ HETATM 474 H2 HOH B 157 11.907 7.984 0.692 1.00 0.00 B H
478
+ HETATM 475 O HOH B 158 16.621 9.549 8.011 1.00 0.00 B O
479
+ HETATM 476 H1 HOH B 158 16.494 9.899 7.077 1.00 0.00 B H
480
+ HETATM 477 H2 HOH B 158 17.303 10.128 8.401 1.00 0.00 B H
481
+ HETATM 478 O HOH B 159 3.761 1.838 0.970 1.00 0.00 B O
482
+ HETATM 479 H1 HOH B 159 2.936 1.486 1.402 1.00 0.00 B H
483
+ HETATM 480 H2 HOH B 159 3.448 2.133 0.120 1.00 0.00 B H
484
+ HETATM 481 O HOH B 160 16.209 23.292 1.155 1.00 0.00 B O
485
+ HETATM 482 H1 HOH B 160 15.973 24.001 0.564 1.00 0.00 B H
486
+ HETATM 483 H2 HOH B 160 16.334 23.639 2.051 1.00 0.00 B H
487
+ HETATM 484 O HOH B 161 33.644 22.991 15.203 1.00 0.00 B O
488
+ HETATM 485 H1 HOH B 161 34.209 23.201 16.032 1.00 0.00 B H
489
+ HETATM 486 H2 HOH B 161 32.996 22.297 15.415 1.00 0.00 B H
490
+ HETATM 487 O HOH B 162 20.617 18.753 9.954 1.00 0.00 B O
491
+ HETATM 488 H1 HOH B 162 21.410 18.631 10.496 1.00 0.00 B H
492
+ HETATM 489 H2 HOH B 162 20.809 19.431 9.272 1.00 0.00 B H
493
+ HETATM 490 O HOH B 163 26.058 33.733 17.096 1.00 0.00 B O
494
+ HETATM 491 H1 HOH B 163 25.437 34.490 17.010 1.00 0.00 B H
495
+ HETATM 492 H2 HOH B 163 26.750 34.044 17.652 1.00 0.00 B H
496
+ HETATM 493 O HOH B 164 21.502 14.734 2.293 1.00 0.00 B O
497
+ HETATM 494 H1 HOH B 164 21.405 15.347 3.036 1.00 0.00 B H
498
+ HETATM 495 H2 HOH B 164 22.128 15.123 1.656 1.00 0.00 B H
499
+ HETATM 496 O HOH B 165 15.850 30.300 9.709 1.00 0.00 B O
500
+ HETATM 497 H1 HOH B 165 15.587 29.457 10.046 1.00 0.00 B H
501
+ HETATM 498 H2 HOH B 165 15.671 30.187 8.738 1.00 0.00 B H
502
+ HETATM 499 O HOH B 166 14.297 16.045 7.099 1.00 0.00 B O
503
+ HETATM 500 H1 HOH B 166 14.245 15.100 7.056 1.00 0.00 B H
504
+ HETATM 501 H2 HOH B 166 14.793 16.202 7.896 1.00 0.00 B H
505
+ HETATM 502 O HOH B 167 29.814 26.817 11.801 1.00 0.00 B O
506
+ HETATM 503 H1 HOH B 167 29.444 26.822 12.689 1.00 0.00 B H
507
+ HETATM 504 H2 HOH B 167 30.707 26.401 11.987 1.00 0.00 B H
508
+ HETATM 505 O HOH B 168 8.807 12.684 1.025 1.00 0.00 B O
509
+ HETATM 506 H1 HOH B 168 8.678 13.544 1.513 1.00 0.00 B H
510
+ HETATM 507 H2 HOH B 168 9.712 12.486 0.990 1.00 0.00 B H
511
+ HETATM 508 O HOH B 169 21.594 16.874 4.100 1.00 0.00 B O
512
+ HETATM 509 H1 HOH B 169 22.558 16.965 3.921 1.00 0.00 B H
513
+ HETATM 510 H2 HOH B 169 21.430 16.816 5.057 1.00 0.00 B H
514
+ HETATM 511 O HOH B 170 33.150 28.055 15.262 1.00 0.00 B O
515
+ HETATM 512 H1 HOH B 170 32.565 27.357 14.973 1.00 0.00 B H
516
+ HETATM 513 H2 HOH B 170 32.951 28.379 16.095 1.00 0.00 B H
517
+ HETATM 514 O HOH B 171 32.364 25.347 12.092 1.00 0.00 B O
518
+ HETATM 515 H1 HOH B 171 32.212 25.229 13.077 1.00 0.00 B H
519
+ HETATM 516 H2 HOH B 171 33.271 25.723 12.147 1.00 0.00 B H
520
+ HETATM 517 O HOH B 172 12.382 24.771 8.007 1.00 0.00 B O
521
+ HETATM 518 H1 HOH B 172 11.437 24.623 7.884 1.00 0.00 B H
522
+ HETATM 519 H2 HOH B 172 12.578 25.499 7.404 1.00 0.00 B H
523
+ HETATM 520 O HOH B 173 8.874 28.708 7.977 1.00 0.00 B O
524
+ HETATM 521 H1 HOH B 173 8.835 27.912 7.392 1.00 0.00 B H
525
+ HETATM 522 H2 HOH B 173 9.779 29.088 7.848 1.00 0.00 B H
526
+ HETATM 523 O HOH B 174 5.747 19.670 6.564 1.00 0.00 B O
527
+ HETATM 524 H1 HOH B 174 4.840 19.428 6.279 1.00 0.00 B H
528
+ HETATM 525 H2 HOH B 174 6.323 19.341 5.856 1.00 0.00 B H
529
+ HETATM 526 O HOH B 175 13.605 13.469 6.630 1.00 0.00 B O
530
+ HETATM 527 H1 HOH B 175 14.382 13.101 7.106 1.00 0.00 B H
531
+ HETATM 528 H2 HOH B 175 12.915 13.432 7.340 1.00 0.00 B H
532
+ HETATM 529 O HOH B 176 25.575 13.678 2.047 1.00 0.00 B O
533
+ HETATM 530 H1 HOH B 176 24.906 14.166 1.551 1.00 0.00 B H
534
+ HETATM 531 H2 HOH B 176 25.233 13.822 2.921 1.00 0.00 B H
535
+ HETATM 532 O HOH B 177 11.430 23.444 10.823 1.00 0.00 B O
536
+ HETATM 533 H1 HOH B 177 11.872 22.897 10.161 1.00 0.00 B H
537
+ HETATM 534 H2 HOH B 177 10.613 23.715 10.449 1.00 0.00 B H
538
+ HETATM 535 O HOH B 178 11.777 25.861 15.169 1.00 0.00 B O
539
+ HETATM 536 H1 HOH B 178 11.401 25.803 14.282 1.00 0.00 B H
540
+ HETATM 537 H2 HOH B 178 11.317 25.335 15.785 1.00 0.00 B H
541
+ HETATM 538 O HOH B 179 9.153 24.254 9.331 1.00 0.00 B O
542
+ HETATM 539 H1 HOH B 179 8.910 24.861 10.034 1.00 0.00 B H
543
+ HETATM 540 H2 HOH B 179 9.102 24.742 8.476 1.00 0.00 B H
544
+ HETATM 541 O HOH B 180 17.679 33.827 16.408 1.00 0.00 B O
545
+ HETATM 542 H1 HOH B 180 18.011 33.999 15.535 1.00 0.00 B H
546
+ HETATM 543 H2 HOH B 180 16.971 33.256 16.345 1.00 0.00 B H
547
+ HETATM 544 O HOH B 181 12.764 5.132 5.865 1.00 0.00 B O
548
+ HETATM 545 H1 HOH B 181 12.731 4.130 5.765 1.00 0.00 B H
549
+ HETATM 546 H2 HOH B 181 12.290 5.257 6.746 1.00 0.00 B H
550
+ HETATM 547 O HOH B 182 29.213 23.022 8.951 1.00 0.00 B O
551
+ HETATM 548 H1 HOH B 182 28.512 22.383 8.800 1.00 0.00 B H
552
+ HETATM 549 H2 HOH B 182 29.756 22.719 9.731 1.00 0.00 B H
553
+ HETATM 550 O HOH B 183 21.257 9.520 12.821 1.00 0.00 B O
554
+ HETATM 551 H1 HOH B 183 21.712 8.847 13.368 1.00 0.00 B H
555
+ HETATM 552 H2 HOH B 183 21.862 10.236 12.804 1.00 0.00 B H
556
+ HETATM 553 O HOH B 184 11.395 29.398 15.404 1.00 0.00 B O
557
+ HETATM 554 H1 HOH B 184 10.978 30.259 15.277 1.00 0.00 B H
558
+ HETATM 555 H2 HOH B 184 10.691 28.786 15.190 1.00 0.00 B H
559
+ HETATM 556 O HOH B 185 23.938 17.062 2.850 1.00 0.00 B O
560
+ HETATM 557 H1 HOH B 185 24.189 17.988 2.837 1.00 0.00 B H
561
+ HETATM 558 H2 HOH B 185 24.703 16.603 3.231 1.00 0.00 B H
562
+ HETATM 559 O HOH B 186 23.537 15.413 0.612 1.00 0.00 B O
563
+ HETATM 560 H1 HOH B 186 23.533 15.212 -0.370 1.00 0.00 B H
564
+ HETATM 561 H2 HOH B 186 23.754 16.367 0.593 1.00 0.00 B H
565
+ HETATM 562 O HOH B 187 25.251 11.976 6.057 1.00 0.00 B O
566
+ HETATM 563 H1 HOH B 187 24.620 11.863 6.822 1.00 0.00 B H
567
+ HETATM 564 H2 HOH B 187 25.079 11.191 5.563 1.00 0.00 B H
568
+ HETATM 565 O HOH B 188 21.073 31.070 10.525 1.00 0.00 B O
569
+ HETATM 566 H1 HOH B 188 15.066 11.524 0.993 1.00 0.00 B H
570
+ HETATM 567 H2 HOH B 188 12.542 12.475 5.409 1.00 0.00 B H
571
+ HETATM 568 O HOH B 189 34.170 31.604 14.700 1.00 0.00 B O
572
+ HETATM 569 H1 HOH B 189 34.482 32.345 15.197 1.00 0.00 B H
573
+ HETATM 570 H2 HOH B 189 34.399 31.739 13.801 1.00 0.00 B H
574
+ HETATM 571 O HOH B 190 25.661 21.293 2.573 1.00 0.00 B O
575
+ HETATM 572 H1 HOH B 190 25.658 21.302 3.508 1.00 0.00 B H
576
+ HETATM 573 H2 HOH B 190 26.467 21.805 2.313 1.00 0.00 B H
577
+ HETATM 574 O HOH B 191 18.614 15.365 1.579 1.00 0.00 B O
578
+ HETATM 575 H1 HOH B 191 19.479 14.983 1.998 1.00 0.00 B H
579
+ HETATM 576 H2 HOH B 191 18.823 16.264 1.438 1.00 0.00 B H
580
+ HETATM 577 O HOH B 192 13.500 28.697 13.246 1.00 0.00 B O
581
+ HETATM 578 H1 HOH B 192 12.854 29.113 13.798 1.00 0.00 B H
582
+ HETATM 579 H2 HOH B 192 13.877 27.975 13.800 1.00 0.00 B H
583
+ HETATM 580 O HOH B 193 15.918 26.308 6.525 1.00 0.00 B O
584
+ HETATM 581 H1 HOH B 193 16.036 26.789 7.429 1.00 0.00 B H
585
+ HETATM 582 H2 HOH B 193 16.142 25.392 6.787 1.00 0.00 B H
586
+ HETATM 583 O HOH B 194 18.470 7.475 6.742 1.00 0.00 B O
587
+ HETATM 584 H1 HOH B 194 18.317 6.946 7.569 1.00 0.00 B H
588
+ HETATM 585 H2 HOH B 194 17.863 8.298 6.984 1.00 0.00 B H
589
+ HETATM 586 O HOH B 195 31.287 7.416 10.264 1.00 0.00 B O
590
+ HETATM 587 H1 HOH B 195 30.784 8.023 9.744 1.00 0.00 B H
591
+ HETATM 588 H2 HOH B 195 30.834 6.584 10.142 1.00 0.00 B H
592
+ HETATM 589 O HOH B 196 11.698 29.723 11.228 1.00 0.00 B O
593
+ HETATM 590 H1 HOH B 196 11.805 29.009 11.818 1.00 0.00 B H
594
+ HETATM 591 H2 HOH B 196 12.524 30.249 11.168 1.00 0.00 B H
595
+ HETATM 592 O HOH B 197 26.570 16.715 3.692 1.00 0.00 B O
596
+ HETATM 593 H1 HOH B 197 26.903 17.236 2.969 1.00 0.00 B H
597
+ HETATM 594 H2 HOH B 197 27.036 15.856 3.806 1.00 0.00 B H
598
+ HETATM 595 O HOH B 198 15.704 31.905 16.706 1.00 0.00 B O
599
+ HETATM 596 H1 HOH B 198 15.519 31.566 17.652 1.00 0.00 B H
600
+ HETATM 597 H2 HOH B 198 15.526 31.169 16.184 1.00 0.00 B H
601
+ HETATM 598 O HOH B 199 20.338 32.110 15.823 1.00 0.00 B O
602
+ HETATM 599 H1 HOH B 199 20.247 31.835 14.883 1.00 0.00 B H
603
+ HETATM 600 H2 HOH B 199 19.370 32.400 15.988 1.00 0.00 B H
604
+ HETATM 601 O HOH B 200 19.107 20.813 8.880 1.00 0.00 B O
605
+ HETATM 602 H1 HOH B 200 18.921 21.777 8.657 1.00 0.00 B H
606
+ HETATM 603 H2 HOH B 200 18.344 20.341 8.590 1.00 0.00 B H
607
+ HETATM 604 O HOH B 201 16.253 15.783 9.208 1.00 0.00 B O
608
+ HETATM 605 H1 HOH B 201 16.207 15.925 10.156 1.00 0.00 B H
609
+ HETATM 606 H2 HOH B 201 16.654 16.482 8.828 1.00 0.00 B H
610
+ HETATM 607 O HOH B 202 17.685 24.024 13.273 1.00 0.00 B O
611
+ HETATM 608 H1 HOH B 202 17.705 23.087 13.472 1.00 0.00 B H
612
+ HETATM 609 H2 HOH B 202 18.234 24.501 13.957 1.00 0.00 B H
613
+ HETATM 610 O HOH B 203 23.704 21.424 9.888 1.00 0.00 B O
614
+ HETATM 611 H1 HOH B 203 23.052 21.526 10.618 1.00 0.00 B H
615
+ HETATM 612 H2 HOH B 203 23.224 21.006 9.156 1.00 0.00 B H
616
+ HETATM 613 O HOH B 204 17.808 25.030 10.460 1.00 0.00 B O
617
+ HETATM 614 H1 HOH B 204 17.306 24.453 11.068 1.00 0.00 B H
618
+ HETATM 615 H2 HOH B 204 18.418 25.527 10.999 1.00 0.00 B H
619
+ HETATM 616 O HOH B 205 15.370 12.420 0.729 1.00 0.00 B O
620
+ HETATM 617 H1 HOH B 205 14.818 12.580 -0.053 1.00 0.00 B H
621
+ HETATM 618 H2 HOH B 205 14.795 12.993 1.336 1.00 0.00 B H
622
+ HETATM 619 O HOH B 206 10.590 7.699 5.614 1.00 0.00 B O
623
+ HETATM 620 H1 HOH B 206 10.100 8.579 5.613 1.00 0.00 B H
624
+ HETATM 621 H2 HOH B 206 11.200 7.754 6.369 1.00 0.00 B H
625
+ HETATM 622 O HOH B 207 28.299 22.039 15.453 1.00 0.00 B O
626
+ HETATM 623 H1 HOH B 207 28.354 21.396 14.651 1.00 0.00 B H
627
+ HETATM 624 H2 HOH B 207 28.792 22.796 15.119 1.00 0.00 B H
628
+ HETATM 625 O HOH B 208 18.568 11.399 1.806 1.00 0.00 B O
629
+ HETATM 626 H1 HOH B 208 18.332 10.514 1.402 1.00 0.00 B H
630
+ HETATM 627 H2 HOH B 208 18.402 11.825 0.934 1.00 0.00 B H
631
+ HETATM 628 O HOH B 209 5.414 19.613 2.888 1.00 0.00 B O
632
+ HETATM 629 H1 HOH B 209 5.924 18.932 3.318 1.00 0.00 B H
633
+ HETATM 630 H2 HOH B 209 6.048 20.211 2.416 1.00 0.00 B H
634
+ HETATM 631 O HOH B 210 18.043 28.228 14.334 1.00 0.00 B O
635
+ HETATM 632 H1 HOH B 210 17.611 29.086 14.067 1.00 0.00 B H
636
+ HETATM 633 H2 HOH B 210 17.397 27.545 14.040 1.00 0.00 B H
637
+ HETATM 634 O HOH B 211 30.236 14.527 9.003 1.00 0.00 B O
638
+ HETATM 635 H1 HOH B 211 31.130 14.306 8.735 1.00 0.00 B H
639
+ HETATM 636 H2 HOH B 211 29.611 14.650 8.245 1.00 0.00 B H
640
+ HETATM 637 O HOH B 212 21.379 30.568 9.337 1.00 0.00 B O
641
+ HETATM 638 H1 HOH B 212 20.636 30.479 9.947 1.00 0.00 B H
642
+ HETATM 639 H2 HOH B 212 21.828 31.135 9.967 1.00 0.00 B H
643
+ HETATM 640 O HOH B 213 21.933 20.417 7.951 1.00 0.00 B O
644
+ HETATM 641 H1 HOH B 213 22.322 19.926 7.229 1.00 0.00 B H
645
+ HETATM 642 H2 HOH B 213 21.112 20.684 7.511 1.00 0.00 B H
646
+ HETATM 643 O HOH B 214 30.080 11.764 10.027 1.00 0.00 B O
647
+ HETATM 644 H1 HOH B 214 29.763 12.610 9.686 1.00 0.00 B H
648
+ HETATM 645 H2 HOH B 214 29.455 11.471 10.724 1.00 0.00 B H
649
+ HETATM 646 O HOH B 215 9.749 3.067 4.097 1.00 0.00 B O
650
+ HETATM 647 H1 HOH B 215 9.431 2.794 3.282 1.00 0.00 B H
651
+ HETATM 648 H2 HOH B 215 9.822 4.008 4.217 1.00 0.00 B H
652
+ HETATM 649 O HOH B 216 6.041 11.727 5.277 1.00 0.00 B O
653
+ HETATM 650 H1 HOH B 216 6.593 11.380 4.524 1.00 0.00 B H
654
+ HETATM 651 H2 HOH B 216 5.225 12.100 4.821 1.00 0.00 B H
655
+ HETATM 652 O HOH B 217 14.210 16.937 16.838 1.00 0.00 B O
656
+ HETATM 653 H1 HOH B 217 14.669 16.183 16.416 1.00 0.00 B H
657
+ HETATM 654 H2 HOH B 217 14.671 16.946 17.685 1.00 0.00 B H
658
+ HETATM 655 O HOH B 218 32.611 29.050 12.557 1.00 0.00 B O
659
+ HETATM 656 H1 HOH B 218 32.887 29.977 12.607 1.00 0.00 B H
660
+ HETATM 657 H2 HOH B 218 33.065 28.714 13.356 1.00 0.00 B H
661
+ HETATM 658 O HOH B 219 6.022 28.970 7.361 1.00 0.00 B O
662
+ HETATM 659 H1 HOH B 219 6.998 28.935 7.488 1.00 0.00 B H
663
+ HETATM 660 H2 HOH B 219 5.706 28.081 7.170 1.00 0.00 B H
664
+ HETATM 661 O HOH B 220 27.108 14.389 5.069 1.00 0.00 B O
665
+ HETATM 662 H1 HOH B 220 27.210 13.470 4.873 1.00 0.00 B H
666
+ HETATM 663 H2 HOH B 220 26.242 14.468 5.532 1.00 0.00 B H
667
+ HETATM 664 O HOH B 221 16.448 27.227 8.832 1.00 0.00 B O
668
+ HETATM 665 H1 HOH B 221 15.772 27.479 9.468 1.00 0.00 B H
669
+ HETATM 666 H2 HOH B 221 16.890 26.518 9.384 1.00 0.00 B H
670
+ HETATM 667 O HOH B 222 10.159 12.507 7.380 1.00 0.00 B O
671
+ HETATM 668 H1 HOH B 222 9.795 12.137 8.212 1.00 0.00 B H
672
+ HETATM 669 H2 HOH B 222 10.311 11.754 6.814 1.00 0.00 B H
673
+ HETATM 670 O HOH B 223 28.877 15.529 6.906 1.00 0.00 B O
674
+ HETATM 671 H1 HOH B 223 28.091 15.362 6.308 1.00 0.00 B H
675
+ HETATM 672 H2 HOH B 223 29.609 15.818 6.318 1.00 0.00 B H
676
+ HETATM 673 O HOH B 224 18.058 14.289 6.003 1.00 0.00 B O
677
+ HETATM 674 H1 HOH B 224 17.380 13.888 6.649 1.00 0.00 B H
678
+ HETATM 675 H2 HOH B 224 17.800 13.899 5.186 1.00 0.00 B H
679
+ HETATM 676 O HOH B 225 13.487 12.355 9.384 1.00 0.00 B O
680
+ HETATM 677 H1 HOH B 225 14.019 12.240 10.165 1.00 0.00 B H
681
+ HETATM 678 H2 HOH B 225 13.095 13.272 9.484 1.00 0.00 B H
682
+ HETATM 679 O HOH B 226 28.228 25.652 9.897 1.00 0.00 B O
683
+ HETATM 680 H1 HOH B 226 28.617 24.778 9.655 1.00 0.00 B H
684
+ HETATM 681 H2 HOH B 226 28.825 26.068 10.508 1.00 0.00 B H
685
+ HETATM 682 O HOH B 227 14.738 1.417 0.543 1.00 0.00 B O
686
+ HETATM 683 H1 HOH B 227 14.406 1.882 -0.191 1.00 0.00 B H
687
+ HETATM 684 H2 HOH B 227 15.074 1.999 1.195 1.00 0.00 B H
688
+ HETATM 685 O HOH B 228 14.967 3.029 2.668 1.00 0.00 B O
689
+ HETATM 686 H1 HOH B 228 14.996 3.952 2.453 1.00 0.00 B H
690
+ HETATM 687 H2 HOH B 228 14.070 2.688 2.666 1.00 0.00 B H
691
+ HETATM 688 O HOH B 229 25.885 15.810 16.241 1.00 0.00 B O
692
+ HETATM 689 H1 HOH B 229 25.071 15.730 16.789 1.00 0.00 B H
693
+ HETATM 690 H2 HOH B 229 25.623 15.863 15.305 1.00 0.00 B H
694
+ HETATM 691 O HOH B 230 28.768 10.018 12.288 1.00 0.00 B O
695
+ HETATM 692 H1 HOH B 230 29.205 10.660 12.888 1.00 0.00 B H
696
+ HETATM 693 H2 HOH B 230 29.397 9.304 12.131 1.00 0.00 B H
697
+ HETATM 694 O HOH B 231 18.598 27.992 5.623 1.00 0.00 B O
698
+ HETATM 695 H1 HOH B 231 17.955 27.327 5.404 1.00 0.00 B H
699
+ HETATM 696 H2 HOH B 231 19.364 27.674 5.057 1.00 0.00 B H
700
+ HETATM 697 O HOH B 232 23.349 19.015 5.673 1.00 0.00 B O
701
+ HETATM 698 H1 HOH B 232 23.644 18.319 6.280 1.00 0.00 B H
702
+ HETATM 699 H2 HOH B 232 22.566 18.750 5.203 1.00 0.00 B H
703
+ HETATM 700 O HOH B 233 24.189 35.686 16.689 1.00 0.00 B O
704
+ HETATM 701 H1 HOH B 233 24.000 36.039 17.548 1.00 0.00 B H
705
+ HETATM 702 H2 HOH B 233 23.391 35.262 16.285 1.00 0.00 B H
706
+ HETATM 703 O HOH B 234 22.935 14.165 7.813 1.00 0.00 B O
707
+ HETATM 704 H1 HOH B 234 22.168 14.106 7.257 1.00 0.00 B H
708
+ HETATM 705 H2 HOH B 234 22.716 14.819 8.469 1.00 0.00 B H
709
+ HETATM 706 O HOH B 235 20.072 17.580 0.093 1.00 0.00 B O
710
+ HETATM 707 H1 HOH B 235 19.779 17.933 -0.739 1.00 0.00 B H
711
+ HETATM 708 H2 HOH B 235 20.535 18.230 0.603 1.00 0.00 B H
712
+ HETATM 709 O HOH B 236 23.525 32.805 14.815 1.00 0.00 B O
713
+ HETATM 710 H1 HOH B 236 23.710 32.676 15.730 1.00 0.00 B H
714
+ HETATM 711 H2 HOH B 236 23.352 32.022 14.251 1.00 0.00 B H
715
+ HETATM 712 O HOH B 237 18.898 11.429 8.517 1.00 0.00 B O
716
+ HETATM 713 H1 HOH B 237 19.565 11.015 9.102 1.00 0.00 B H
717
+ HETATM 714 H2 HOH B 237 19.283 11.583 7.618 1.00 0.00 B H
718
+ HETATM 715 O HOH B 238 21.619 1.435 0.503 1.00 0.00 B O
719
+ HETATM 716 H1 HOH B 238 20.643 1.327 0.636 1.00 0.00 B H
720
+ HETATM 717 H2 HOH B 238 21.687 1.892 -0.324 1.00 0.00 B H
721
+ HETATM 718 O HOH B 239 21.307 14.830 16.919 1.00 0.00 B O
722
+ HETATM 719 H1 HOH B 239 21.078 14.119 16.319 1.00 0.00 B H
723
+ HETATM 720 H2 HOH B 239 21.466 15.575 16.249 1.00 0.00 B H
724
+ HETATM 721 O HOH B 240 3.549 11.952 4.061 1.00 0.00 B O
725
+ HETATM 722 H1 HOH B 240 3.527 11.053 4.423 1.00 0.00 B H
726
+ HETATM 723 H2 HOH B 240 3.679 11.704 3.105 1.00 0.00 B H
727
+ HETATM 724 O HOH B 241 26.248 20.476 11.152 1.00 0.00 B O
728
+ HETATM 725 H1 HOH B 241 26.582 20.219 12.009 1.00 0.00 B H
729
+ HETATM 726 H2 HOH B 241 25.493 21.025 11.267 1.00 0.00 B H
730
+ HETATM 727 O HOH B 242 30.885 23.237 11.126 1.00 0.00 B O
731
+ HETATM 728 H1 HOH B 242 31.367 22.446 11.393 1.00 0.00 B H
732
+ HETATM 729 H2 HOH B 242 31.498 24.018 11.286 1.00 0.00 B H
733
+ HETATM 730 O HOH B 243 27.149 24.696 5.288 1.00 0.00 B O
734
+ HETATM 731 H1 HOH B 243 27.871 24.108 5.636 1.00 0.00 B H
735
+ HETATM 732 H2 HOH B 243 27.411 25.553 5.491 1.00 0.00 B H
736
+ HETATM 733 O HOH B 244 25.207 9.088 9.305 1.00 0.00 B O
737
+ HETATM 734 H1 HOH B 244 25.519 9.236 10.223 1.00 0.00 B H
738
+ HETATM 735 H2 HOH B 244 25.944 8.857 8.724 1.00 0.00 B H
739
+ HETATM 736 O HOH B 245 26.349 32.809 12.286 1.00 0.00 B O
740
+ HETATM 737 H1 HOH B 245 26.825 31.961 12.140 1.00 0.00 B H
741
+ HETATM 738 H2 HOH B 245 27.015 33.497 12.495 1.00 0.00 B H
742
+ HETATM 739 O HOH B 246 12.756 16.039 3.314 1.00 0.00 B O
743
+ HETATM 740 H1 HOH B 246 13.460 16.544 3.692 1.00 0.00 B H
744
+ HETATM 741 H2 HOH B 246 12.876 16.200 2.354 1.00 0.00 B H
745
+ HETATM 742 O HOH B 247 17.714 6.287 0.595 1.00 0.00 B O
746
+ HETATM 743 H1 HOH B 247 18.462 5.888 1.059 1.00 0.00 B H
747
+ HETATM 744 H2 HOH B 247 17.999 7.199 0.599 1.00 0.00 B H
748
+ HETATM 745 O HOH B 248 18.879 14.016 9.770 1.00 0.00 B O
749
+ HETATM 746 H1 HOH B 248 18.890 13.217 9.200 1.00 0.00 B H
750
+ HETATM 747 H2 HOH B 248 18.186 14.539 9.323 1.00 0.00 B H
751
+ HETATM 748 O HOH B 249 28.758 30.454 14.643 1.00 0.00 B O
752
+ HETATM 749 H1 HOH B 249 28.727 29.713 15.230 1.00 0.00 B H
753
+ HETATM 750 H2 HOH B 249 28.079 31.111 14.968 1.00 0.00 B H
754
+ HETATM 751 O HOH B 250 28.377 12.855 13.291 1.00 0.00 B O
755
+ HETATM 752 H1 HOH B 250 28.282 12.128 13.915 1.00 0.00 B H
756
+ HETATM 753 H2 HOH B 250 28.401 13.584 13.906 1.00 0.00 B H
757
+ HETATM 754 O HOH B 251 21.706 19.951 1.002 1.00 0.00 B O
758
+ HETATM 755 H1 HOH B 251 22.146 20.730 1.443 1.00 0.00 B H
759
+ HETATM 756 H2 HOH B 251 21.157 20.319 0.236 1.00 0.00 B H
760
+ HETATM 757 O HOH B 252 16.480 10.406 5.279 1.00 0.00 B O
761
+ HETATM 758 H1 HOH B 252 16.545 11.310 4.902 1.00 0.00 B H
762
+ HETATM 759 H2 HOH B 252 16.378 9.752 4.570 1.00 0.00 B H
763
+ HETATM 760 O HOH B 253 25.913 12.335 12.011 1.00 0.00 B O
764
+ HETATM 761 H1 HOH B 253 26.560 12.940 12.372 1.00 0.00 B H
765
+ HETATM 762 H2 HOH B 253 26.079 12.492 11.021 1.00 0.00 B H
766
+ HETATM 763 O HOH B 254 12.366 26.373 3.563 1.00 0.00 B O
767
+ HETATM 764 H1 HOH B 254 11.473 26.560 3.817 1.00 0.00 B H
768
+ HETATM 765 H2 HOH B 254 12.309 25.416 3.290 1.00 0.00 B H
769
+ HETATM 766 O HOH B 255 21.379 11.952 2.234 1.00 0.00 B O
770
+ HETATM 767 H1 HOH B 255 21.384 12.898 2.425 1.00 0.00 B H
771
+ HETATM 768 H2 HOH B 255 21.835 11.516 2.949 1.00 0.00 B H
772
+ HETATM 769 O HOH B 256 15.598 15.061 15.564 1.00 0.00 B O
773
+ HETATM 770 H1 HOH B 256 16.469 14.824 15.154 1.00 0.00 B H
774
+ HETATM 771 H2 HOH B 256 14.998 14.529 15.036 1.00 0.00 B H
775
+ HETATM 772 O HOH B 257 24.269 17.660 13.655 1.00 0.00 B O
776
+ HETATM 773 H1 HOH B 257 24.915 16.978 13.550 1.00 0.00 B H
777
+ HETATM 774 H2 HOH B 257 23.572 17.309 14.222 1.00 0.00 B H
778
+ HETATM 775 O HOH B 258 18.367 4.115 1.848 1.00 0.00 B O
779
+ HETATM 776 H1 HOH B 258 19.172 3.854 2.318 1.00 0.00 B H
780
+ HETATM 777 H2 HOH B 258 17.617 3.583 2.173 1.00 0.00 B H
781
+ HETATM 778 O HOH B 259 6.546 9.033 6.492 1.00 0.00 B O
782
+ HETATM 779 H1 HOH B 259 6.455 9.948 6.253 1.00 0.00 B H
783
+ HETATM 780 H2 HOH B 259 6.508 9.088 7.407 1.00 0.00 B H
784
+ HETATM 781 O HOH B 260 20.779 9.916 10.031 1.00 0.00 B O
785
+ HETATM 782 H1 HOH B 260 21.587 10.460 9.951 1.00 0.00 B H
786
+ HETATM 783 H2 HOH B 260 20.753 9.477 10.875 1.00 0.00 B H
787
+ HETATM 784 O HOH B 261 15.277 18.675 9.193 1.00 0.00 B O
788
+ HETATM 785 H1 HOH B 261 15.197 19.073 8.272 1.00 0.00 B H
789
+ HETATM 786 H2 HOH B 261 16.208 18.544 9.260 1.00 0.00 B H
790
+ HETATM 787 O HOH B 262 18.408 24.461 5.223 1.00 0.00 B O
791
+ HETATM 788 H1 HOH B 262 18.674 23.540 5.006 1.00 0.00 B H
792
+ HETATM 789 H2 HOH B 262 19.077 24.795 5.871 1.00 0.00 B H
793
+ HETATM 790 O HOH B 263 27.170 15.898 11.074 1.00 0.00 B O
794
+ HETATM 791 H1 HOH B 263 28.115 15.940 11.195 1.00 0.00 B H
795
+ HETATM 792 H2 HOH B 263 26.780 16.753 10.846 1.00 0.00 B H
796
+ HETATM 793 O HOH B 264 29.611 18.165 14.882 1.00 0.00 B O
797
+ HETATM 794 H1 HOH B 264 29.712 18.117 15.846 1.00 0.00 B H
798
+ HETATM 795 H2 HOH B 264 29.316 17.278 14.670 1.00 0.00 B H
799
+ HETATM 796 O HOH B 265 25.149 29.268 15.302 1.00 0.00 B O
800
+ HETATM 797 H1 HOH B 265 24.529 28.932 15.966 1.00 0.00 B H
801
+ HETATM 798 H2 HOH B 265 25.383 30.196 15.530 1.00 0.00 B H
802
+ HETATM 799 O HOH B 266 28.635 17.890 8.764 1.00 0.00 B O
803
+ HETATM 800 H1 HOH B 266 28.273 18.687 8.380 1.00 0.00 B H
804
+ HETATM 801 H2 HOH B 266 28.643 17.161 8.101 1.00 0.00 B H
805
+ HETATM 802 O HOH B 267 25.477 14.675 7.171 1.00 0.00 B O
806
+ HETATM 803 H1 HOH B 267 25.861 14.237 7.966 1.00 0.00 B H
807
+ HETATM 804 H2 HOH B 267 24.528 14.357 7.219 1.00 0.00 B H
808
+ HETATM 805 O HOH B 268 6.935 21.406 1.666 1.00 0.00 B O
809
+ HETATM 806 H1 HOH B 268 7.314 22.163 2.119 1.00 0.00 B H
810
+ HETATM 807 H2 HOH B 268 6.410 21.753 0.914 1.00 0.00 B H
811
+ HETATM 808 O HOH B 269 16.475 24.916 3.246 1.00 0.00 B O
812
+ HETATM 809 H1 HOH B 269 16.107 25.811 3.234 1.00 0.00 B H
813
+ HETATM 810 H2 HOH B 269 17.112 24.793 3.946 1.00 0.00 B H
814
+ HETATM 811 O HOH B 270 32.141 25.252 14.705 1.00 0.00 B O
815
+ HETATM 812 H1 HOH B 270 32.729 24.473 14.892 1.00 0.00 B H
816
+ HETATM 813 H2 HOH B 270 31.287 24.999 14.988 1.00 0.00 B H
817
+ HETATM 814 O HOH B 271 24.826 20.109 14.706 1.00 0.00 B O
818
+ HETATM 815 H1 HOH B 271 24.735 19.192 14.361 1.00 0.00 B H
819
+ HETATM 816 H2 HOH B 271 25.079 20.007 15.580 1.00 0.00 B H
820
+ HETATM 817 O HOH B 272 24.580 5.620 5.344 1.00 0.00 B O
821
+ HETATM 818 H1 HOH B 272 24.115 5.132 4.662 1.00 0.00 B H
822
+ HETATM 819 H2 HOH B 272 24.029 6.425 5.492 1.00 0.00 B H
823
+ HETATM 820 O HOH B 273 29.394 9.224 8.830 1.00 0.00 B O
824
+ HETATM 821 H1 HOH B 273 28.498 9.300 8.550 1.00 0.00 B H
825
+ HETATM 822 H2 HOH B 273 29.639 10.146 9.024 1.00 0.00 B H
826
+ HETATM 823 O HOH B 274 12.857 24.060 2.040 1.00 0.00 B O
827
+ HETATM 824 H1 HOH B 274 13.012 23.155 2.275 1.00 0.00 B H
828
+ HETATM 825 H2 HOH B 274 13.697 24.351 1.677 1.00 0.00 B H
829
+ HETATM 826 O HOH B 275 6.785 22.463 6.869 1.00 0.00 B O
830
+ HETATM 827 H1 HOH B 275 6.371 22.958 7.515 1.00 0.00 B H
831
+ HETATM 828 H2 HOH B 275 6.259 21.652 6.756 1.00 0.00 B H
832
+ HETATM 829 O HOH B 276 22.380 24.229 15.165 1.00 0.00 B O
833
+ HETATM 830 H1 HOH B 276 22.598 23.245 15.517 1.00 0.00 B H
834
+ HETATM 831 H2 HOH B 276 22.359 24.124 14.173 1.00 0.00 B H
835
+ HETATM 832 O HOH B 277 20.367 27.409 8.702 1.00 0.00 B O
836
+ HETATM 833 H1 HOH B 277 19.661 28.016 8.620 1.00 0.00 B H
837
+ HETATM 834 H2 HOH B 277 21.166 27.688 9.173 1.00 0.00 B H
838
+ HETATM 835 O HOH B 278 16.201 18.684 1.621 1.00 0.00 B O
839
+ HETATM 836 H1 HOH B 278 16.115 18.191 0.826 1.00 0.00 B H
840
+ HETATM 837 H2 HOH B 278 16.441 19.557 1.266 1.00 0.00 B H
841
+ HETATM 838 O HOH B 279 14.997 27.892 10.940 1.00 0.00 B O
842
+ HETATM 839 H1 HOH B 279 15.510 27.675 11.732 1.00 0.00 B H
843
+ HETATM 840 H2 HOH B 279 14.141 27.453 10.947 1.00 0.00 B H
844
+ HETATM 841 O HOH B 280 32.059 20.525 11.804 1.00 0.00 B O
845
+ HETATM 842 H1 HOH B 280 31.976 19.982 12.612 1.00 0.00 B H
846
+ HETATM 843 H2 HOH B 280 31.472 20.016 11.207 1.00 0.00 B H
847
+ HETATM 844 O HOH B 281 21.482 34.939 16.075 1.00 0.00 B O
848
+ HETATM 845 H1 HOH B 281 20.957 35.528 15.510 1.00 0.00 B H
849
+ HETATM 846 H2 HOH B 281 21.170 34.054 15.739 1.00 0.00 B H
850
+ HETATM 847 O HOH B 282 30.062 16.367 10.847 1.00 0.00 B O
851
+ HETATM 848 H1 HOH B 282 29.620 17.168 10.415 1.00 0.00 B H
852
+ HETATM 849 H2 HOH B 282 30.006 15.740 10.109 1.00 0.00 B H
853
+ HETATM 850 O HOH B 283 21.330 8.692 7.369 1.00 0.00 B O
854
+ HETATM 851 H1 HOH B 283 20.511 8.333 6.962 1.00 0.00 B H
855
+ HETATM 852 H2 HOH B 283 21.110 8.829 8.306 1.00 0.00 B H
856
+ HETATM 853 O HOH B 284 27.683 11.036 15.340 1.00 0.00 B O
857
+ HETATM 854 H1 HOH B 284 26.709 10.860 15.322 1.00 0.00 B H
858
+ HETATM 855 H2 HOH B 284 28.112 10.178 15.506 1.00 0.00 B H
859
+ HETATM 856 O HOH B 285 15.176 9.355 0.841 1.00 0.00 B O
860
+ HETATM 857 H1 HOH B 285 14.229 9.053 0.720 1.00 0.00 B H
861
+ HETATM 858 H2 HOH B 285 15.577 9.467 0.011 1.00 0.00 B H
862
+ HETATM 859 O HOH B 286 36.144 17.797 10.815 1.00 0.00 B O
863
+ HETATM 860 H1 HOH B 286 35.616 18.579 11.088 1.00 0.00 B H
864
+ HETATM 861 H2 HOH B 286 37.000 17.950 11.206 1.00 0.00 B H
865
+ HETATM 862 O HOH B 287 24.021 13.240 14.588 1.00 0.00 B O
866
+ HETATM 863 H1 HOH B 287 24.162 12.384 14.202 1.00 0.00 B H
867
+ HETATM 864 H2 HOH B 287 24.047 13.014 15.567 1.00 0.00 B H
868
+ HETATM 865 O HOH B 288 9.509 20.394 1.372 1.00 0.00 B O
869
+ HETATM 866 H1 HOH B 288 9.886 19.980 2.158 1.00 0.00 B H
870
+ HETATM 867 H2 HOH B 288 8.556 20.539 1.633 1.00 0.00 B H
871
+ HETATM 868 O HOH B 289 26.276 13.440 9.523 1.00 0.00 B O
872
+ HETATM 869 H1 HOH B 289 26.698 14.240 9.966 1.00 0.00 B H
873
+ HETATM 870 H2 HOH B 289 26.997 12.939 9.124 1.00 0.00 B H
874
+ HETATM 871 O HOH B 290 9.741 31.280 11.963 1.00 0.00 B O
875
+ HETATM 872 H1 HOH B 290 10.416 30.694 11.553 1.00 0.00 B H
876
+ HETATM 873 H2 HOH B 290 9.368 31.813 11.224 1.00 0.00 B H
877
+ HETATM 874 O HOH B 291 25.501 20.952 5.469 1.00 0.00 B O
878
+ HETATM 875 H1 HOH B 291 25.494 21.720 5.967 1.00 0.00 B H
879
+ HETATM 876 H2 HOH B 291 24.668 20.403 5.570 1.00 0.00 B H
880
+ HETATM 877 O HOH B 292 22.552 28.095 10.428 1.00 0.00 B O
881
+ HETATM 878 H1 HOH B 292 23.173 27.395 10.128 1.00 0.00 B H
882
+ HETATM 879 H2 HOH B 292 22.725 28.936 9.987 1.00 0.00 B H
883
+ HETATM 880 O HOH B 293 7.657 13.546 6.660 1.00 0.00 B O
884
+ HETATM 881 H1 HOH B 293 7.110 12.891 6.166 1.00 0.00 B H
885
+ HETATM 882 H2 HOH B 293 8.580 13.155 6.544 1.00 0.00 B H
886
+ HETATM 883 O HOH B 294 28.064 26.752 6.893 1.00 0.00 B O
887
+ HETATM 884 H1 HOH B 294 28.191 26.070 7.546 1.00 0.00 B H
888
+ HETATM 885 H2 HOH B 294 27.489 27.374 7.276 1.00 0.00 B H
889
+ HETATM 886 O HOH B 295 26.339 8.236 6.922 1.00 0.00 B O
890
+ HETATM 887 H1 HOH B 295 26.905 8.627 6.246 1.00 0.00 B H
891
+ HETATM 888 H2 HOH B 295 26.497 7.256 6.982 1.00 0.00 B H
892
+ HETATM 889 O HOH B 296 17.104 5.926 4.741 1.00 0.00 B O
893
+ HETATM 890 H1 HOH B 296 17.666 5.119 5.021 1.00 0.00 B H
894
+ HETATM 891 H2 HOH B 296 16.501 5.554 4.077 1.00 0.00 B H
895
+ HETATM 892 O HOH B 297 27.592 11.763 7.853 1.00 0.00 B O
896
+ HETATM 893 H1 HOH B 297 28.199 12.024 7.171 1.00 0.00 B H
897
+ HETATM 894 H2 HOH B 297 26.802 11.727 7.221 1.00 0.00 B H
898
+ HETATM 895 O HOH B 298 13.756 16.683 13.093 1.00 0.00 B O
899
+ HETATM 896 H1 HOH B 298 13.861 16.352 13.951 1.00 0.00 B H
900
+ HETATM 897 H2 HOH B 298 13.131 16.058 12.663 1.00 0.00 B H
901
+ HETATM 898 O HOH B 299 35.303 35.407 16.914 1.00 0.00 B O
902
+ HETATM 899 H1 HOH B 299 34.919 34.784 17.621 1.00 0.00 B H
903
+ HETATM 900 H2 HOH B 299 34.919 36.296 17.383 1.00 0.00 B H
904
+ HETATM 901 O HOH B 300 26.626 18.641 16.196 1.00 0.00 B O
905
+ HETATM 902 H1 HOH B 300 27.349 18.937 16.707 1.00 0.00 B H
906
+ HETATM 903 H2 HOH B 300 26.350 17.813 16.570 1.00 0.00 B H
907
+ HETATM 904 O HOH B 301 14.109 8.565 5.749 1.00 0.00 B O
908
+ HETATM 905 H1 HOH B 301 13.492 8.795 5.053 1.00 0.00 B H
909
+ HETATM 906 H2 HOH B 301 14.836 9.236 5.679 1.00 0.00 B H
910
+ HETATM 907 O HOH B 302 5.652 24.937 2.381 1.00 0.00 B O
911
+ HETATM 908 H1 HOH B 302 6.568 25.127 2.148 1.00 0.00 B H
912
+ HETATM 909 H2 HOH B 302 5.189 25.293 1.622 1.00 0.00 B H
913
+ HETATM 910 O HOH B 303 11.182 23.933 4.397 1.00 0.00 B O
914
+ HETATM 911 H1 HOH B 303 11.551 23.086 4.404 1.00 0.00 B H
915
+ HETATM 912 H2 HOH B 303 10.618 23.956 5.186 1.00 0.00 B H
916
+ HETATM 913 O HOH B 304 7.152 16.225 5.892 1.00 0.00 B O
917
+ HETATM 914 H1 HOH B 304 7.579 16.755 6.609 1.00 0.00 B H
918
+ HETATM 915 H2 HOH B 304 7.459 15.286 5.993 1.00 0.00 B H
919
+ HETATM 916 O HOH B 305 19.501 22.459 3.148 1.00 0.00 B O
920
+ HETATM 917 H1 HOH B 305 19.778 21.836 3.797 1.00 0.00 B H
921
+ HETATM 918 H2 HOH B 305 18.692 22.103 2.777 1.00 0.00 B H
922
+ HETATM 919 O HOH B 306 15.176 20.308 6.899 1.00 0.00 B O
923
+ HETATM 920 H1 HOH B 306 14.269 20.678 6.700 1.00 0.00 B H
924
+ HETATM 921 H2 HOH B 306 15.689 21.056 7.204 1.00 0.00 B H
925
+ HETATM 922 O HOH B 307 8.798 11.731 9.715 1.00 0.00 B O
926
+ HETATM 923 H1 HOH B 307 9.330 11.494 10.457 1.00 0.00 B H
927
+ HETATM 924 H2 HOH B 307 7.837 11.639 9.934 1.00 0.00 B H
928
+ HETATM 925 O HOH B 308 16.106 8.531 3.268 1.00 0.00 B O
929
+ HETATM 926 H1 HOH B 308 15.896 8.993 2.437 1.00 0.00 B H
930
+ HETATM 927 H2 HOH B 308 16.990 8.241 3.041 1.00 0.00 B H
931
+ HETATM 928 O HOH B 309 27.025 21.395 8.479 1.00 0.00 B O
932
+ HETATM 929 H1 HOH B 309 26.377 21.986 8.006 1.00 0.00 B H
933
+ HETATM 930 H2 HOH B 309 26.526 20.944 9.175 1.00 0.00 B H
934
+ HETATM 931 O HOH B 310 12.743 21.188 6.276 1.00 0.00 B O
935
+ HETATM 932 H1 HOH B 310 12.147 20.436 6.520 1.00 0.00 B H
936
+ HETATM 933 H2 HOH B 310 12.832 21.331 5.303 1.00 0.00 B H
937
+ HETATM 934 O HOH B 311 13.634 18.957 2.606 1.00 0.00 B O
938
+ HETATM 935 H1 HOH B 311 12.906 18.879 1.970 1.00 0.00 B H
939
+ HETATM 936 H2 HOH B 311 14.465 18.755 2.159 1.00 0.00 B H
940
+ HETATM 937 O HOH B 312 16.544 13.213 13.765 1.00 0.00 B O
941
+ HETATM 938 H1 HOH B 312 16.456 12.626 14.515 1.00 0.00 B H
942
+ HETATM 939 H2 HOH B 312 17.434 13.289 13.446 1.00 0.00 B H
943
+ HETATM 940 O HOH B 313 24.893 10.730 14.190 1.00 0.00 B O
944
+ HETATM 941 H1 HOH B 313 25.306 10.748 13.301 1.00 0.00 B H
945
+ HETATM 942 H2 HOH B 313 24.331 9.891 14.166 1.00 0.00 B H
946
+ HETATM 943 O HOH B 314 24.366 30.219 9.856 1.00 0.00 B O
947
+ HETATM 944 H1 HOH B 314 24.396 31.203 9.702 1.00 0.00 B H
948
+ HETATM 945 H2 HOH B 314 24.940 30.139 10.629 1.00 0.00 B H
949
+ HETATM 946 O HOH B 315 26.621 5.265 7.234 1.00 0.00 B O
950
+ HETATM 947 H1 HOH B 315 26.586 4.626 8.003 1.00 0.00 B H
951
+ HETATM 948 H2 HOH B 315 25.618 5.236 6.961 1.00 0.00 B H
952
+ HETATM 949 O HOH B 316 15.681 5.551 2.414 1.00 0.00 B O
953
+ HETATM 950 H1 HOH B 316 16.266 5.957 1.682 1.00 0.00 B H
954
+ HETATM 951 H2 HOH B 316 15.078 6.253 2.683 1.00 0.00 B H
955
+ HETATM 952 O HOH B 317 11.461 11.810 0.731 1.00 0.00 B O
956
+ HETATM 953 H1 HOH B 317 11.906 11.952 1.558 1.00 0.00 B H
957
+ HETATM 954 H2 HOH B 317 11.978 12.392 0.130 1.00 0.00 B H
958
+ HETATM 955 O HOH B 318 22.355 27.915 13.105 1.00 0.00 B O
959
+ HETATM 956 H1 HOH B 318 21.483 27.682 13.405 1.00 0.00 B H
960
+ HETATM 957 H2 HOH B 318 22.421 28.042 12.143 1.00 0.00 B H
961
+ HETATM 958 O HOH B 319 25.848 28.829 11.722 1.00 0.00 B O
962
+ HETATM 959 H1 HOH B 319 26.628 29.437 11.957 1.00 0.00 B H
963
+ HETATM 960 H2 HOH B 319 25.854 28.145 12.419 1.00 0.00 B H
964
+ HETATM 961 O HOH B 320 27.687 28.569 16.701 1.00 0.00 B O
965
+ HETATM 962 H1 HOH B 320 26.737 28.515 16.404 1.00 0.00 B H
966
+ HETATM 963 H2 HOH B 320 27.957 27.746 16.972 1.00 0.00 B H
967
+ HETATM 964 O HOH B 321 28.018 30.846 12.153 1.00 0.00 B O
968
+ HETATM 965 H1 HOH B 321 28.412 30.458 12.960 1.00 0.00 B H
969
+ HETATM 966 H2 HOH B 321 28.540 30.641 11.376 1.00 0.00 B H
970
+ HETATM 967 O HOH B 322 24.665 22.695 13.617 1.00 0.00 B O
971
+ HETATM 968 H1 HOH B 322 25.266 22.793 12.849 1.00 0.00 B H
972
+ HETATM 969 H2 HOH B 322 24.911 21.866 14.039 1.00 0.00 B H
973
+ HETATM 970 O HOH B 323 25.868 26.839 13.666 1.00 0.00 B O
974
+ HETATM 971 H1 HOH B 323 24.984 26.995 14.065 1.00 0.00 B H
975
+ HETATM 972 H2 HOH B 323 25.704 26.001 13.165 1.00 0.00 B H
976
+ HETATM 973 O HOH B 324 17.199 12.624 3.773 1.00 0.00 B O
977
+ HETATM 974 H1 HOH B 324 17.680 12.326 3.033 1.00 0.00 B H
978
+ HETATM 975 H2 HOH B 324 16.612 13.418 3.459 1.00 0.00 B H
979
+ HETATM 976 O HOH B 325 23.259 30.776 13.070 1.00 0.00 B O
980
+ HETATM 977 H1 HOH B 325 22.860 29.942 13.407 1.00 0.00 B H
981
+ HETATM 978 H2 HOH B 325 23.905 30.431 12.445 1.00 0.00 B H
982
+ HETATM 979 O HOH B 326 29.270 26.166 16.755 1.00 0.00 B O
983
+ HETATM 980 H1 HOH B 326 28.801 25.606 17.412 1.00 0.00 B H
984
+ HETATM 981 H2 HOH B 326 29.786 26.865 17.293 1.00 0.00 B H
985
+ HETATM 982 O HOH B 327 4.185 22.411 2.433 1.00 0.00 B O
986
+ HETATM 983 H1 HOH B 327 4.591 23.284 2.539 1.00 0.00 B H
987
+ HETATM 984 H2 HOH B 327 4.610 21.886 3.104 1.00 0.00 B H
988
+ HETATM 985 O HOH B 328 27.186 18.756 5.873 1.00 0.00 B O
989
+ HETATM 986 H1 HOH B 328 26.648 19.529 5.634 1.00 0.00 B H
990
+ HETATM 987 H2 HOH B 328 27.148 18.174 5.103 1.00 0.00 B H
991
+ HETATM 988 O HOH B 329 18.125 29.652 11.357 1.00 0.00 B O
992
+ HETATM 989 H1 HOH B 329 17.940 30.467 11.825 1.00 0.00 B H
993
+ HETATM 990 H2 HOH B 329 17.751 29.695 10.476 1.00 0.00 B H
994
+ HETATM 991 O HOH B 330 9.324 24.055 6.364 1.00 0.00 B O
995
+ HETATM 992 H1 HOH B 330 8.902 23.259 6.460 1.00 0.00 B H
996
+ HETATM 993 H2 HOH B 330 8.652 24.725 6.137 1.00 0.00 B H
997
+ HETATM 994 O HOH B 331 26.404 24.601 11.861 1.00 0.00 B O
998
+ HETATM 995 H1 HOH B 331 26.182 24.434 10.893 1.00 0.00 B H
999
+ HETATM 996 H2 HOH B 331 27.286 24.893 11.708 1.00 0.00 B H
1000
+ HETATM 997 O HOH B 332 11.681 15.827 0.730 1.00 0.00 B O
1001
+ HETATM 998 H1 HOH B 332 11.447 15.401 -0.149 1.00 0.00 B H
1002
+ HETATM 999 H2 HOH B 332 10.842 15.683 1.255 1.00 0.00 B H
1003
+ HETATM 1000 O HOH B 333 29.463 29.438 10.225 1.00 0.00 B O
1004
+ HETATM 1001 H1 HOH B 333 29.692 29.172 9.318 1.00 0.00 B H
1005
+ HETATM 1002 H2 HOH B 333 29.581 28.721 10.776 1.00 0.00 B H
1006
+ HETATM 1003 O HOH B 334 23.701 8.065 6.265 1.00 0.00 B O
1007
+ HETATM 1004 H1 HOH B 334 22.938 8.206 6.816 1.00 0.00 B H
1008
+ HETATM 1005 H2 HOH B 334 24.395 8.206 6.931 1.00 0.00 B H
1009
+ HETATM 1006 O HOH B 335 23.890 26.160 8.532 1.00 0.00 B O
1010
+ HETATM 1007 H1 HOH B 335 24.756 26.587 8.545 1.00 0.00 B H
1011
+ HETATM 1008 H2 HOH B 335 23.530 26.492 7.689 1.00 0.00 B H
1012
+ HETATM 1009 O HOH B 336 13.388 12.385 2.651 1.00 0.00 B O
1013
+ HETATM 1010 H1 HOH B 336 17.871 6.969 6.131 1.00 0.00 B H
1014
+ HETATM 1011 H2 HOH B 336 19.570 11.367 1.931 1.00 0.00 B H
1015
+ HETATM 1012 O HOH B 337 28.500 26.513 14.334 1.00 0.00 B O
1016
+ HETATM 1013 H1 HOH B 337 28.838 26.353 15.249 1.00 0.00 B H
1017
+ HETATM 1014 H2 HOH B 337 27.564 26.747 14.386 1.00 0.00 B H
1018
+ HETATM 1015 O HOH B 338 20.184 30.725 13.253 1.00 0.00 B O
1019
+ HETATM 1016 H1 HOH B 338 20.386 30.773 12.317 1.00 0.00 B H
1020
+ HETATM 1017 H2 HOH B 338 20.318 29.844 13.560 1.00 0.00 B H
1021
+ HETATM 1018 O HOH B 339 4.699 7.515 3.188 1.00 0.00 B O
1022
+ HETATM 1019 H1 HOH B 339 3.721 7.215 3.309 1.00 0.00 B H
1023
+ HETATM 1020 H2 HOH B 339 5.187 7.089 3.896 1.00 0.00 B H
1024
+ HETATM 1021 O HOH B 340 5.581 27.314 4.351 1.00 0.00 B O
1025
+ HETATM 1022 H1 HOH B 340 6.244 27.924 3.909 1.00 0.00 B H
1026
+ HETATM 1023 H2 HOH B 340 5.584 26.526 3.776 1.00 0.00 B H
1027
+ HETATM 1024 O HOH B 341 26.367 27.439 9.139 1.00 0.00 B O
1028
+ HETATM 1025 H1 HOH B 341 26.185 27.996 9.943 1.00 0.00 B H
1029
+ HETATM 1026 H2 HOH B 341 27.007 26.762 9.499 1.00 0.00 B H
1030
+ HETATM 1027 O HOH B 342 10.401 16.335 4.524 1.00 0.00 B O
1031
+ HETATM 1028 H1 HOH B 342 10.574 16.463 5.460 1.00 0.00 B H
1032
+ HETATM 1029 H2 HOH B 342 11.257 16.265 4.039 1.00 0.00 B H
1033
+ HETATM 1030 O HOH B 343 26.049 7.430 3.637 1.00 0.00 B O
1034
+ HETATM 1031 H1 HOH B 343 25.590 6.573 3.946 1.00 0.00 B H
1035
+ HETATM 1032 H2 HOH B 343 25.620 7.584 2.825 1.00 0.00 B H
1036
+ HETATM 1033 O HOH B 344 9.565 10.282 5.157 1.00 0.00 B O
1037
+ HETATM 1034 H1 HOH B 344 8.822 10.325 4.507 1.00 0.00 B H
1038
+ HETATM 1035 H2 HOH B 344 10.213 10.836 4.733 1.00 0.00 B H
1039
+ ENDMDL
1040
+ CONECT 1 2 3
1041
+ CONECT 2 1
1042
+ CONECT 3 1
1043
+ END
bulk_water/prepared_system.pdb ADDED
@@ -0,0 +1,1043 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH OPENMM 8.1.2, 2025-04-01
2
+ CRYST1 25.000 25.000 25.000 60.00 60.00 90.00 P 1 1
3
+ HETATM 1 O1x UNK A 1 -0.001 0.366 -0.000 1.00 0.00 O
4
+ HETATM 2 H1x UNK A 1 -0.812 -0.183 -0.000 1.00 0.00 H
5
+ HETATM 3 H2x UNK A 1 0.813 -0.183 0.000 1.00 0.00 H
6
+ TER 4 UNK A 1
7
+ HETATM 5 O HOH B 1 -8.375 1.270 4.922 1.00 0.00 O
8
+ HETATM 6 H1 HOH B 1 -8.475 2.019 5.509 1.00 0.00 H
9
+ HETATM 7 H2 HOH B 1 -7.830 0.653 5.410 1.00 0.00 H
10
+ HETATM 8 O HOH B 2 6.906 4.599 -5.377 1.00 0.00 O
11
+ HETATM 9 H1 HOH B 2 6.811 3.721 -5.007 1.00 0.00 H
12
+ HETATM 10 H2 HOH B 2 6.141 4.704 -5.942 1.00 0.00 H
13
+ HETATM 11 O HOH B 3 -6.617 -5.436 -0.138 1.00 0.00 O
14
+ HETATM 12 H1 HOH B 3 -7.082 -6.233 -0.391 1.00 0.00 H
15
+ HETATM 13 H2 HOH B 3 -6.593 -4.909 -0.937 1.00 0.00 H
16
+ HETATM 14 O HOH B 4 2.609 5.423 6.766 1.00 0.00 O
17
+ HETATM 15 H1 HOH B 4 1.798 5.241 6.291 1.00 0.00 H
18
+ HETATM 16 H2 HOH B 4 3.294 5.367 6.099 1.00 0.00 H
19
+ HETATM 17 O HOH B 5 -11.860 1.668 -0.303 1.00 0.00 O
20
+ HETATM 18 H1 HOH B 5 -12.683 1.988 -0.675 1.00 0.00 H
21
+ HETATM 19 H2 HOH B 5 -11.587 0.967 -0.894 1.00 0.00 H
22
+ HETATM 20 O HOH B 6 6.360 6.208 0.445 1.00 0.00 O
23
+ HETATM 21 H1 HOH B 6 5.973 5.767 1.202 1.00 0.00 H
24
+ HETATM 22 H2 HOH B 6 5.653 6.751 0.097 1.00 0.00 H
25
+ HETATM 23 O HOH B 7 -1.270 -1.057 -3.135 1.00 0.00 O
26
+ HETATM 24 H1 HOH B 7 -1.854 -0.607 -2.525 1.00 0.00 H
27
+ HETATM 25 H2 HOH B 7 -0.817 -1.708 -2.599 1.00 0.00 H
28
+ HETATM 26 O HOH B 8 9.584 -2.901 -2.503 1.00 0.00 O
29
+ HETATM 27 H1 HOH B 8 9.495 -2.667 -3.427 1.00 0.00 H
30
+ HETATM 28 H2 HOH B 8 10.243 -2.294 -2.165 1.00 0.00 H
31
+ HETATM 29 O HOH B 9 -6.881 1.281 0.111 1.00 0.00 O
32
+ HETATM 30 H1 HOH B 9 -6.731 1.312 1.056 1.00 0.00 H
33
+ HETATM 31 H2 HOH B 9 -7.742 1.681 -0.009 1.00 0.00 H
34
+ HETATM 32 O HOH B 10 5.867 8.954 -8.158 1.00 0.00 O
35
+ HETATM 33 H1 HOH B 10 5.213 9.644 -8.272 1.00 0.00 H
36
+ HETATM 34 H2 HOH B 10 5.783 8.412 -8.942 1.00 0.00 H
37
+ HETATM 35 O HOH B 11 -1.811 3.579 -2.174 1.00 0.00 O
38
+ HETATM 36 H1 HOH B 11 -1.362 4.420 -2.090 1.00 0.00 H
39
+ HETATM 37 H2 HOH B 11 -2.619 3.688 -1.672 1.00 0.00 H
40
+ HETATM 38 O HOH B 12 -10.107 8.365 -4.993 1.00 0.00 O
41
+ HETATM 39 H1 HOH B 12 -9.314 8.901 -4.992 1.00 0.00 H
42
+ HETATM 40 H2 HOH B 12 -9.823 7.515 -4.657 1.00 0.00 H
43
+ HETATM 41 O HOH B 13 5.482 2.051 1.826 1.00 0.00 O
44
+ HETATM 42 H1 HOH B 13 4.756 1.959 1.209 1.00 0.00 H
45
+ HETATM 43 H2 HOH B 13 5.208 1.551 2.595 1.00 0.00 H
46
+ HETATM 44 O HOH B 14 1.034 2.273 -8.304 1.00 0.00 O
47
+ HETATM 45 H1 HOH B 14 0.405 1.572 -8.133 1.00 0.00 H
48
+ HETATM 46 H2 HOH B 14 0.582 2.858 -8.912 1.00 0.00 H
49
+ HETATM 47 O HOH B 15 4.437 9.623 4.528 1.00 0.00 O
50
+ HETATM 48 H1 HOH B 15 4.782 10.499 4.359 1.00 0.00 H
51
+ HETATM 49 H2 HOH B 15 5.167 9.035 4.334 1.00 0.00 H
52
+ HETATM 50 O HOH B 16 -0.736 10.713 -0.296 1.00 0.00 O
53
+ HETATM 51 H1 HOH B 16 -0.806 11.477 -0.867 1.00 0.00 H
54
+ HETATM 52 H2 HOH B 16 -0.420 10.013 -0.868 1.00 0.00 H
55
+ HETATM 53 O HOH B 17 -10.907 -4.537 -3.701 1.00 0.00 O
56
+ HETATM 54 H1 HOH B 17 -10.583 -5.325 -4.136 1.00 0.00 H
57
+ HETATM 55 H2 HOH B 17 -10.121 -4.111 -3.358 1.00 0.00 H
58
+ HETATM 56 O HOH B 18 -8.118 -10.710 7.799 1.00 0.00 O
59
+ HETATM 57 H1 HOH B 18 -9.049 -10.573 7.625 1.00 0.00 H
60
+ HETATM 58 H2 HOH B 18 -7.728 -10.834 6.934 1.00 0.00 H
61
+ HETATM 59 O HOH B 19 2.659 -11.725 0.033 1.00 0.00 O
62
+ HETATM 60 H1 HOH B 19 2.269 -10.977 -0.419 1.00 0.00 H
63
+ HETATM 61 H2 HOH B 19 2.594 -12.445 -0.594 1.00 0.00 H
64
+ HETATM 62 O HOH B 20 2.923 1.630 4.256 1.00 0.00 O
65
+ HETATM 63 H1 HOH B 20 2.314 1.576 4.993 1.00 0.00 H
66
+ HETATM 64 H2 HOH B 20 2.372 1.851 3.505 1.00 0.00 H
67
+ HETATM 65 O HOH B 21 -4.142 -6.021 -5.337 1.00 0.00 O
68
+ HETATM 66 H1 HOH B 21 -3.478 -5.499 -5.787 1.00 0.00 H
69
+ HETATM 67 H2 HOH B 21 -4.508 -5.428 -4.680 1.00 0.00 H
70
+ HETATM 68 O HOH B 22 11.889 -2.994 8.526 1.00 0.00 O
71
+ HETATM 69 H1 HOH B 22 12.225 -3.887 8.456 1.00 0.00 H
72
+ HETATM 70 H2 HOH B 22 11.795 -2.846 9.467 1.00 0.00 H
73
+ HETATM 71 O HOH B 23 -4.702 1.365 -1.747 1.00 0.00 O
74
+ HETATM 72 H1 HOH B 23 -5.337 1.104 -1.080 1.00 0.00 H
75
+ HETATM 73 H2 HOH B 23 -4.131 0.603 -1.846 1.00 0.00 H
76
+ HETATM 74 O HOH B 24 -3.410 -9.598 3.462 1.00 0.00 O
77
+ HETATM 75 H1 HOH B 24 -3.230 -9.142 2.640 1.00 0.00 H
78
+ HETATM 76 H2 HOH B 24 -2.723 -9.299 4.059 1.00 0.00 H
79
+ HETATM 77 O HOH B 25 3.355 1.588 0.172 1.00 0.00 O
80
+ HETATM 78 H1 HOH B 25 2.669 2.161 -0.170 1.00 0.00 H
81
+ HETATM 79 H2 HOH B 25 2.906 0.766 0.369 1.00 0.00 H
82
+ HETATM 80 O HOH B 26 -4.847 4.896 3.663 1.00 0.00 O
83
+ HETATM 81 H1 HOH B 26 -5.363 5.489 4.210 1.00 0.00 H
84
+ HETATM 82 H2 HOH B 26 -4.882 4.056 4.121 1.00 0.00 H
85
+ HETATM 83 O HOH B 27 9.959 -8.800 -6.175 1.00 0.00 O
86
+ HETATM 84 H1 HOH B 27 9.186 -8.830 -6.739 1.00 0.00 H
87
+ HETATM 85 H2 HOH B 27 10.302 -7.913 -6.286 1.00 0.00 H
88
+ HETATM 86 O HOH B 28 8.733 8.096 6.108 1.00 0.00 O
89
+ HETATM 87 H1 HOH B 28 8.380 8.633 6.818 1.00 0.00 H
90
+ HETATM 88 H2 HOH B 28 9.452 8.616 5.748 1.00 0.00 H
91
+ HETATM 89 O HOH B 29 -7.809 -8.794 3.508 1.00 0.00 O
92
+ HETATM 90 H1 HOH B 29 -8.662 -8.455 3.234 1.00 0.00 H
93
+ HETATM 91 H2 HOH B 29 -7.265 -8.014 3.615 1.00 0.00 H
94
+ HETATM 92 O HOH B 30 -1.130 8.412 4.141 1.00 0.00 O
95
+ HETATM 93 H1 HOH B 30 -1.151 9.181 3.570 1.00 0.00 H
96
+ HETATM 94 H2 HOH B 30 -0.209 8.153 4.160 1.00 0.00 H
97
+ HETATM 95 O HOH B 31 2.037 7.121 -1.032 1.00 0.00 O
98
+ HETATM 96 H1 HOH B 31 1.525 6.556 -0.454 1.00 0.00 H
99
+ HETATM 97 H2 HOH B 31 1.411 7.775 -1.344 1.00 0.00 H
100
+ HETATM 98 O HOH B 32 -7.579 1.675 -2.785 1.00 0.00 O
101
+ HETATM 99 H1 HOH B 32 -7.253 0.876 -2.370 1.00 0.00 H
102
+ HETATM 100 H2 HOH B 32 -8.100 2.103 -2.106 1.00 0.00 H
103
+ HETATM 101 O HOH B 33 -9.496 11.316 -3.846 1.00 0.00 O
104
+ HETATM 102 H1 HOH B 33 -9.936 10.726 -3.234 1.00 0.00 H
105
+ HETATM 103 H2 HOH B 33 -8.705 10.845 -4.108 1.00 0.00 H
106
+ HETATM 104 O HOH B 34 -3.105 -6.407 4.721 1.00 0.00 O
107
+ HETATM 105 H1 HOH B 34 -4.028 -6.584 4.902 1.00 0.00 H
108
+ HETATM 106 H2 HOH B 34 -2.951 -6.795 3.860 1.00 0.00 H
109
+ HETATM 107 O HOH B 35 -6.037 6.642 5.372 1.00 0.00 O
110
+ HETATM 108 H1 HOH B 35 -6.699 6.551 6.057 1.00 0.00 H
111
+ HETATM 109 H2 HOH B 35 -5.406 7.266 5.730 1.00 0.00 H
112
+ HETATM 110 O HOH B 36 0.231 -7.663 4.196 1.00 0.00 O
113
+ HETATM 111 H1 HOH B 36 1.060 -8.129 4.084 1.00 0.00 H
114
+ HETATM 112 H2 HOH B 36 -0.126 -8.004 5.017 1.00 0.00 H
115
+ HETATM 113 O HOH B 37 -1.577 3.110 3.062 1.00 0.00 O
116
+ HETATM 114 H1 HOH B 37 -2.425 2.703 2.886 1.00 0.00 H
117
+ HETATM 115 H2 HOH B 37 -1.767 4.047 3.117 1.00 0.00 H
118
+ HETATM 116 O HOH B 38 -1.218 -3.753 0.511 1.00 0.00 O
119
+ HETATM 117 H1 HOH B 38 -1.155 -4.462 1.152 1.00 0.00 H
120
+ HETATM 118 H2 HOH B 38 -1.823 -3.126 0.905 1.00 0.00 H
121
+ HETATM 119 O HOH B 39 3.194 6.202 -4.290 1.00 0.00 O
122
+ HETATM 120 H1 HOH B 39 3.371 6.198 -5.230 1.00 0.00 H
123
+ HETATM 121 H2 HOH B 39 3.752 5.508 -3.938 1.00 0.00 H
124
+ HETATM 122 O HOH B 40 -6.489 -11.525 -4.376 1.00 0.00 O
125
+ HETATM 123 H1 HOH B 40 -5.640 -11.934 -4.545 1.00 0.00 H
126
+ HETATM 124 H2 HOH B 40 -6.335 -10.590 -4.508 1.00 0.00 H
127
+ HETATM 125 O HOH B 41 -3.084 -3.684 -2.275 1.00 0.00 O
128
+ HETATM 126 H1 HOH B 41 -2.595 -3.950 -1.496 1.00 0.00 H
129
+ HETATM 127 H2 HOH B 41 -2.477 -3.123 -2.758 1.00 0.00 H
130
+ HETATM 128 O HOH B 42 -1.528 5.991 7.127 1.00 0.00 O
131
+ HETATM 129 H1 HOH B 42 -0.893 5.478 6.627 1.00 0.00 H
132
+ HETATM 130 H2 HOH B 42 -2.357 5.528 7.010 1.00 0.00 H
133
+ HETATM 131 O HOH B 43 -3.423 -2.324 1.140 1.00 0.00 O
134
+ HETATM 132 H1 HOH B 43 -3.187 -2.084 2.036 1.00 0.00 H
135
+ HETATM 133 H2 HOH B 43 -4.356 -2.535 1.186 1.00 0.00 H
136
+ HETATM 134 O HOH B 44 -3.833 10.680 -3.112 1.00 0.00 O
137
+ HETATM 135 H1 HOH B 44 -3.332 10.298 -2.391 1.00 0.00 H
138
+ HETATM 136 H2 HOH B 44 -3.191 10.805 -3.811 1.00 0.00 H
139
+ HETATM 137 O HOH B 45 -0.305 -9.378 -2.190 1.00 0.00 O
140
+ HETATM 138 H1 HOH B 45 0.087 -8.898 -1.460 1.00 0.00 H
141
+ HETATM 139 H2 HOH B 45 0.330 -10.065 -2.395 1.00 0.00 H
142
+ HETATM 140 O HOH B 46 -9.732 -2.084 7.100 1.00 0.00 O
143
+ HETATM 141 H1 HOH B 46 -10.298 -1.612 6.489 1.00 0.00 H
144
+ HETATM 142 H2 HOH B 46 -10.338 -2.537 7.687 1.00 0.00 H
145
+ HETATM 143 O HOH B 47 -5.231 -6.918 1.931 1.00 0.00 O
146
+ HETATM 144 H1 HOH B 47 -5.846 -6.340 1.479 1.00 0.00 H
147
+ HETATM 145 H2 HOH B 47 -4.855 -7.459 1.237 1.00 0.00 H
148
+ HETATM 146 O HOH B 48 -8.006 -8.090 -0.228 1.00 0.00 O
149
+ HETATM 147 H1 HOH B 48 -8.677 -8.728 0.012 1.00 0.00 H
150
+ HETATM 148 H2 HOH B 48 -7.744 -8.338 -1.114 1.00 0.00 H
151
+ HETATM 149 O HOH B 49 5.710 -1.208 2.253 1.00 0.00 O
152
+ HETATM 150 H1 HOH B 49 6.294 -1.247 1.496 1.00 0.00 H
153
+ HETATM 151 H2 HOH B 49 4.833 -1.311 1.886 1.00 0.00 H
154
+ HETATM 152 O HOH B 50 0.120 -9.663 -6.193 1.00 0.00 O
155
+ HETATM 153 H1 HOH B 50 -0.248 -9.293 -6.995 1.00 0.00 H
156
+ HETATM 154 H2 HOH B 50 0.779 -9.026 -5.915 1.00 0.00 H
157
+ HETATM 155 O HOH B 51 1.109 -2.712 -5.671 1.00 0.00 O
158
+ HETATM 156 H1 HOH B 51 1.586 -3.459 -5.311 1.00 0.00 H
159
+ HETATM 157 H2 HOH B 51 1.725 -1.981 -5.608 1.00 0.00 H
160
+ HETATM 158 O HOH B 52 -1.815 -1.120 -8.364 1.00 0.00 O
161
+ HETATM 159 H1 HOH B 52 -1.533 -0.440 -8.976 1.00 0.00 H
162
+ HETATM 160 H2 HOH B 52 -1.902 -0.666 -7.525 1.00 0.00 H
163
+ HETATM 161 O HOH B 53 3.143 -5.793 0.148 1.00 0.00 O
164
+ HETATM 162 H1 HOH B 53 3.124 -5.793 1.105 1.00 0.00 H
165
+ HETATM 163 H2 HOH B 53 4.045 -5.559 -0.073 1.00 0.00 H
166
+ HETATM 164 O HOH B 54 3.667 7.923 1.002 1.00 0.00 O
167
+ HETATM 165 H1 HOH B 54 3.401 7.699 0.111 1.00 0.00 H
168
+ HETATM 166 H2 HOH B 54 3.299 7.226 1.545 1.00 0.00 H
169
+ HETATM 167 O HOH B 55 6.341 7.284 4.850 1.00 0.00 O
170
+ HETATM 168 H1 HOH B 55 7.157 7.403 5.335 1.00 0.00 H
171
+ HETATM 169 H2 HOH B 55 6.547 7.566 3.959 1.00 0.00 H
172
+ HETATM 170 O HOH B 56 -5.139 2.543 5.267 1.00 0.00 O
173
+ HETATM 171 H1 HOH B 56 -5.755 2.256 5.941 1.00 0.00 H
174
+ HETATM 172 H2 HOH B 56 -4.784 1.730 4.906 1.00 0.00 H
175
+ HETATM 173 O HOH B 57 9.663 -0.424 -0.145 1.00 0.00 O
176
+ HETATM 174 H1 HOH B 57 9.707 0.527 -0.237 1.00 0.00 H
177
+ HETATM 175 H2 HOH B 57 10.322 -0.756 -0.755 1.00 0.00 H
178
+ HETATM 176 O HOH B 58 -10.920 -10.568 3.540 1.00 0.00 O
179
+ HETATM 177 H1 HOH B 58 -10.826 -11.007 2.695 1.00 0.00 H
180
+ HETATM 178 H2 HOH B 58 -10.715 -9.651 3.359 1.00 0.00 H
181
+ HETATM 179 O HOH B 59 0.135 0.741 5.495 1.00 0.00 O
182
+ HETATM 180 H1 HOH B 59 -0.233 0.933 4.632 1.00 0.00 H
183
+ HETATM 181 H2 HOH B 59 0.486 -0.146 5.414 1.00 0.00 H
184
+ HETATM 182 O HOH B 60 -2.353 -3.861 -5.893 1.00 0.00 O
185
+ HETATM 183 H1 HOH B 60 -1.696 -3.800 -6.586 1.00 0.00 H
186
+ HETATM 184 H2 HOH B 60 -1.902 -3.552 -5.107 1.00 0.00 H
187
+ HETATM 185 O HOH B 61 -9.581 4.050 5.524 1.00 0.00 O
188
+ HETATM 186 H1 HOH B 61 -8.968 4.700 5.866 1.00 0.00 H
189
+ HETATM 187 H2 HOH B 61 -10.251 3.970 6.203 1.00 0.00 H
190
+ HETATM 188 O HOH B 62 -2.523 -10.784 0.327 1.00 0.00 O
191
+ HETATM 189 H1 HOH B 62 -1.610 -10.621 0.090 1.00 0.00 H
192
+ HETATM 190 H2 HOH B 62 -2.480 -11.150 1.210 1.00 0.00 H
193
+ HETATM 191 O HOH B 63 0.020 -3.013 -1.795 1.00 0.00 O
194
+ HETATM 192 H1 HOH B 63 0.428 -3.449 -2.544 1.00 0.00 H
195
+ HETATM 193 H2 HOH B 63 0.122 -3.632 -1.072 1.00 0.00 H
196
+ HETATM 194 O HOH B 64 8.186 2.150 2.019 1.00 0.00 O
197
+ HETATM 195 H1 HOH B 64 7.974 2.567 2.854 1.00 0.00 H
198
+ HETATM 196 H2 HOH B 64 7.335 1.951 1.628 1.00 0.00 H
199
+ HETATM 197 O HOH B 65 4.838 -11.090 8.533 1.00 0.00 O
200
+ HETATM 198 H1 HOH B 65 4.650 -10.240 8.931 1.00 0.00 H
201
+ HETATM 199 H2 HOH B 65 4.096 -11.641 8.781 1.00 0.00 H
202
+ HETATM 200 O HOH B 66 -8.139 12.244 4.294 1.00 0.00 O
203
+ HETATM 201 H1 HOH B 66 -7.314 12.676 4.071 1.00 0.00 H
204
+ HETATM 202 H2 HOH B 66 -8.622 12.895 4.802 1.00 0.00 H
205
+ HETATM 203 O HOH B 67 -6.410 2.453 2.604 1.00 0.00 O
206
+ HETATM 204 H1 HOH B 67 -7.029 2.972 2.091 1.00 0.00 H
207
+ HETATM 205 H2 HOH B 67 -6.500 2.787 3.497 1.00 0.00 H
208
+ HETATM 206 O HOH B 68 0.945 3.768 -0.335 1.00 0.00 O
209
+ HETATM 207 H1 HOH B 68 0.883 3.536 -1.261 1.00 0.00 H
210
+ HETATM 208 H2 HOH B 68 0.284 4.449 -0.213 1.00 0.00 H
211
+ HETATM 209 O HOH B 69 -3.994 -8.267 -0.227 1.00 0.00 O
212
+ HETATM 210 H1 HOH B 69 -3.633 -7.951 -1.055 1.00 0.00 H
213
+ HETATM 211 H2 HOH B 69 -3.515 -9.077 -0.050 1.00 0.00 H
214
+ HETATM 212 O HOH B 70 -8.324 -4.365 -2.281 1.00 0.00 O
215
+ HETATM 213 H1 HOH B 70 -8.896 -4.074 -1.571 1.00 0.00 H
216
+ HETATM 214 H2 HOH B 70 -8.173 -3.579 -2.806 1.00 0.00 H
217
+ HETATM 215 O HOH B 71 -4.850 3.184 -8.278 1.00 0.00 O
218
+ HETATM 216 H1 HOH B 71 -4.358 2.501 -7.823 1.00 0.00 H
219
+ HETATM 217 H2 HOH B 71 -4.346 3.984 -8.128 1.00 0.00 H
220
+ HETATM 218 O HOH B 72 -2.724 -9.521 -3.198 1.00 0.00 O
221
+ HETATM 219 H1 HOH B 72 -1.875 -9.670 -2.780 1.00 0.00 H
222
+ HETATM 220 H2 HOH B 72 -2.696 -10.050 -3.995 1.00 0.00 H
223
+ HETATM 221 O HOH B 73 -3.470 3.994 6.771 1.00 0.00 O
224
+ HETATM 222 H1 HOH B 73 -3.767 3.605 7.593 1.00 0.00 H
225
+ HETATM 223 H2 HOH B 73 -4.093 3.676 6.117 1.00 0.00 H
226
+ HETATM 224 O HOH B 74 7.280 4.616 -2.046 1.00 0.00 O
227
+ HETATM 225 H1 HOH B 74 7.130 5.391 -2.586 1.00 0.00 H
228
+ HETATM 226 H2 HOH B 74 6.634 4.684 -1.343 1.00 0.00 H
229
+ HETATM 227 O HOH B 75 12.431 2.915 0.748 1.00 0.00 O
230
+ HETATM 228 H1 HOH B 75 12.820 2.182 1.226 1.00 0.00 H
231
+ HETATM 229 H2 HOH B 75 12.832 2.876 -0.120 1.00 0.00 H
232
+ HETATM 230 O HOH B 76 -6.754 -0.855 3.447 1.00 0.00 O
233
+ HETATM 231 H1 HOH B 76 -6.986 -0.636 4.350 1.00 0.00 H
234
+ HETATM 232 H2 HOH B 76 -5.911 -0.425 3.306 1.00 0.00 H
235
+ HETATM 233 O HOH B 77 2.851 -4.543 4.731 1.00 0.00 O
236
+ HETATM 234 H1 HOH B 77 3.010 -5.263 4.121 1.00 0.00 H
237
+ HETATM 235 H2 HOH B 77 3.724 -4.277 5.020 1.00 0.00 H
238
+ HETATM 236 O HOH B 78 -10.020 1.028 2.678 1.00 0.00 O
239
+ HETATM 237 H1 HOH B 78 -9.529 0.913 3.492 1.00 0.00 H
240
+ HETATM 238 H2 HOH B 78 -10.103 1.977 2.581 1.00 0.00 H
241
+ HETATM 239 O HOH B 79 -8.415 -1.433 1.352 1.00 0.00 O
242
+ HETATM 240 H1 HOH B 79 -9.138 -0.822 1.489 1.00 0.00 H
243
+ HETATM 241 H2 HOH B 79 -7.809 -1.253 2.072 1.00 0.00 H
244
+ HETATM 242 O HOH B 80 -10.026 -10.136 0.647 1.00 0.00 O
245
+ HETATM 243 H1 HOH B 80 -10.575 -9.398 0.380 1.00 0.00 H
246
+ HETATM 244 H2 HOH B 80 -10.614 -10.891 0.628 1.00 0.00 H
247
+ HETATM 245 O HOH B 81 -9.476 3.685 2.757 1.00 0.00 O
248
+ HETATM 246 H1 HOH B 81 -9.521 3.755 3.711 1.00 0.00 H
249
+ HETATM 247 H2 HOH B 81 -9.387 4.589 2.454 1.00 0.00 H
250
+ HETATM 248 O HOH B 82 0.078 1.786 7.902 1.00 0.00 O
251
+ HETATM 249 H1 HOH B 82 0.192 1.340 7.062 1.00 0.00 H
252
+ HETATM 250 H2 HOH B 82 0.897 2.264 8.033 1.00 0.00 H
253
+ HETATM 251 O HOH B 83 -3.001 3.526 -4.965 1.00 0.00 O
254
+ HETATM 252 H1 HOH B 83 -2.730 3.394 -4.056 1.00 0.00 H
255
+ HETATM 253 H2 HOH B 83 -2.590 4.352 -5.220 1.00 0.00 H
256
+ HETATM 254 O HOH B 84 -4.451 5.879 8.431 1.00 0.00 O
257
+ HETATM 255 H1 HOH B 84 -4.683 5.172 9.033 1.00 0.00 H
258
+ HETATM 256 H2 HOH B 84 -4.254 5.436 7.606 1.00 0.00 H
259
+ HETATM 257 O HOH B 85 -4.476 -11.354 5.224 1.00 0.00 O
260
+ HETATM 258 H1 HOH B 85 -4.309 -10.601 4.657 1.00 0.00 H
261
+ HETATM 259 H2 HOH B 85 -3.911 -11.211 5.985 1.00 0.00 H
262
+ HETATM 260 O HOH B 86 -0.166 11.034 -4.807 1.00 0.00 O
263
+ HETATM 261 H1 HOH B 86 -0.925 10.518 -5.078 1.00 0.00 H
264
+ HETATM 262 H2 HOH B 86 0.579 10.601 -5.223 1.00 0.00 H
265
+ HETATM 263 O HOH B 87 6.495 -4.058 -2.870 1.00 0.00 O
266
+ HETATM 264 H1 HOH B 87 7.413 -4.027 -2.599 1.00 0.00 H
267
+ HETATM 265 H2 HOH B 87 6.349 -4.970 -3.119 1.00 0.00 H
268
+ HETATM 266 O HOH B 88 -6.693 3.673 -4.527 1.00 0.00 O
269
+ HETATM 267 H1 HOH B 88 -5.901 3.237 -4.841 1.00 0.00 H
270
+ HETATM 268 H2 HOH B 88 -6.878 3.256 -3.685 1.00 0.00 H
271
+ HETATM 269 O HOH B 89 3.139 -0.754 -5.116 1.00 0.00 O
272
+ HETATM 270 H1 HOH B 89 3.959 -1.231 -4.993 1.00 0.00 H
273
+ HETATM 271 H2 HOH B 89 2.968 -0.346 -4.266 1.00 0.00 H
274
+ HETATM 272 O HOH B 90 -5.761 -1.996 8.073 1.00 0.00 O
275
+ HETATM 273 H1 HOH B 90 -4.825 -2.193 8.035 1.00 0.00 H
276
+ HETATM 274 H2 HOH B 90 -6.165 -2.807 8.382 1.00 0.00 H
277
+ HETATM 275 O HOH B 91 -3.608 8.011 -7.240 1.00 0.00 O
278
+ HETATM 276 H1 HOH B 91 -4.213 7.373 -6.862 1.00 0.00 H
279
+ HETATM 277 H2 HOH B 91 -3.724 8.797 -6.706 1.00 0.00 H
280
+ HETATM 278 O HOH B 92 0.948 -11.841 -3.714 1.00 0.00 O
281
+ HETATM 279 H1 HOH B 92 1.765 -11.862 -3.217 1.00 0.00 H
282
+ HETATM 280 H2 HOH B 92 1.222 -11.895 -4.630 1.00 0.00 H
283
+ HETATM 281 O HOH B 93 -4.365 4.917 0.845 1.00 0.00 O
284
+ HETATM 282 H1 HOH B 93 -4.384 5.835 0.572 1.00 0.00 H
285
+ HETATM 283 H2 HOH B 93 -4.499 4.946 1.792 1.00 0.00 H
286
+ HETATM 284 O HOH B 94 -0.635 -3.534 -8.021 1.00 0.00 O
287
+ HETATM 285 H1 HOH B 94 -1.023 -2.703 -8.293 1.00 0.00 H
288
+ HETATM 286 H2 HOH B 94 0.309 -3.379 -8.047 1.00 0.00 H
289
+ HETATM 287 O HOH B 95 -3.714 2.422 1.673 1.00 0.00 O
290
+ HETATM 288 H1 HOH B 95 -4.597 2.267 2.010 1.00 0.00 H
291
+ HETATM 289 H2 HOH B 95 -3.766 3.281 1.253 1.00 0.00 H
292
+ HETATM 290 O HOH B 96 2.236 -7.375 -2.103 1.00 0.00 O
293
+ HETATM 291 H1 HOH B 96 2.792 -8.151 -2.172 1.00 0.00 H
294
+ HETATM 292 H2 HOH B 96 2.772 -6.736 -1.633 1.00 0.00 H
295
+ HETATM 293 O HOH B 97 2.306 3.088 8.022 1.00 0.00 O
296
+ HETATM 294 H1 HOH B 97 2.417 3.896 7.521 1.00 0.00 H
297
+ HETATM 295 H2 HOH B 97 3.177 2.901 8.372 1.00 0.00 H
298
+ HETATM 296 O HOH B 98 7.308 -1.452 -0.020 1.00 0.00 O
299
+ HETATM 297 H1 HOH B 98 8.211 -1.143 -0.098 1.00 0.00 H
300
+ HETATM 298 H2 HOH B 98 6.793 -0.816 -0.517 1.00 0.00 H
301
+ HETATM 299 O HOH B 99 -8.064 -12.435 0.313 1.00 0.00 O
302
+ HETATM 300 H1 HOH B 99 -7.542 -12.076 1.030 1.00 0.00 H
303
+ HETATM 301 H2 HOH B 99 -8.788 -11.817 0.210 1.00 0.00 H
304
+ HETATM 302 O HOH B 100 -9.298 2.882 -0.844 1.00 0.00 O
305
+ HETATM 303 H1 HOH B 100 -9.896 3.009 -1.580 1.00 0.00 H
306
+ HETATM 304 H2 HOH B 100 -9.770 2.302 -0.248 1.00 0.00 H
307
+ HETATM 305 O HOH B 101 0.996 -2.157 6.582 1.00 0.00 O
308
+ HETATM 306 H1 HOH B 101 1.622 -1.443 6.702 1.00 0.00 H
309
+ HETATM 307 H2 HOH B 101 1.515 -2.870 6.207 1.00 0.00 H
310
+ HETATM 308 O HOH B 102 -10.302 -9.972 6.181 1.00 0.00 O
311
+ HETATM 309 H1 HOH B 102 -10.510 -10.390 5.345 1.00 0.00 H
312
+ HETATM 310 H2 HOH B 102 -9.737 -9.235 5.946 1.00 0.00 H
313
+ HETATM 311 O HOH B 103 7.858 -11.213 5.555 1.00 0.00 O
314
+ HETATM 312 H1 HOH B 103 8.749 -11.340 5.229 1.00 0.00 H
315
+ HETATM 313 H2 HOH B 103 7.832 -10.296 5.830 1.00 0.00 H
316
+ HETATM 314 O HOH B 104 0.457 5.786 -4.128 1.00 0.00 O
317
+ HETATM 315 H1 HOH B 104 0.330 6.073 -3.224 1.00 0.00 H
318
+ HETATM 316 H2 HOH B 104 1.390 5.922 -4.294 1.00 0.00 H
319
+ HETATM 317 O HOH B 105 -7.207 4.192 -7.595 1.00 0.00 O
320
+ HETATM 318 H1 HOH B 105 -6.298 3.996 -7.366 1.00 0.00 H
321
+ HETATM 319 H2 HOH B 105 -7.401 3.606 -8.326 1.00 0.00 H
322
+ HETATM 320 O HOH B 106 -6.535 -11.109 2.000 1.00 0.00 O
323
+ HETATM 321 H1 HOH B 106 -5.787 -10.514 2.044 1.00 0.00 H
324
+ HETATM 322 H2 HOH B 106 -7.294 -10.555 2.184 1.00 0.00 H
325
+ HETATM 323 O HOH B 107 1.541 -3.103 1.193 1.00 0.00 O
326
+ HETATM 324 H1 HOH B 107 0.590 -3.177 1.111 1.00 0.00 H
327
+ HETATM 325 H2 HOH B 107 1.881 -3.886 0.759 1.00 0.00 H
328
+ HETATM 326 O HOH B 108 5.430 1.490 5.301 1.00 0.00 O
329
+ HETATM 327 H1 HOH B 108 4.477 1.510 5.381 1.00 0.00 H
330
+ HETATM 328 H2 HOH B 108 5.749 1.739 6.169 1.00 0.00 H
331
+ HETATM 329 O HOH B 109 5.468 -7.627 -8.505 1.00 0.00 O
332
+ HETATM 330 H1 HOH B 109 4.556 -7.359 -8.389 1.00 0.00 H
333
+ HETATM 331 H2 HOH B 109 5.702 -8.046 -7.676 1.00 0.00 H
334
+ HETATM 332 O HOH B 110 -6.414 -0.649 -5.713 1.00 0.00 O
335
+ HETATM 333 H1 HOH B 110 -7.234 -0.156 -5.750 1.00 0.00 H
336
+ HETATM 334 H2 HOH B 110 -5.776 -0.027 -5.364 1.00 0.00 H
337
+ HETATM 335 O HOH B 111 8.289 -0.445 8.762 1.00 0.00 O
338
+ HETATM 336 H1 HOH B 111 8.835 -1.158 8.431 1.00 0.00 H
339
+ HETATM 337 H2 HOH B 111 8.415 0.266 8.133 1.00 0.00 H
340
+ HETATM 338 O HOH B 112 3.600 -1.658 0.743 1.00 0.00 O
341
+ HETATM 339 H1 HOH B 112 2.811 -2.047 1.120 1.00 0.00 H
342
+ HETATM 340 H2 HOH B 112 3.837 -2.243 0.024 1.00 0.00 H
343
+ HETATM 341 O HOH B 113 -0.616 -0.464 -5.699 1.00 0.00 O
344
+ HETATM 342 H1 HOH B 113 -0.900 -0.442 -4.786 1.00 0.00 H
345
+ HETATM 343 H2 HOH B 113 -0.212 -1.325 -5.805 1.00 0.00 H
346
+ HETATM 344 O HOH B 114 -1.893 5.772 3.479 1.00 0.00 O
347
+ HETATM 345 H1 HOH B 114 -2.825 5.609 3.622 1.00 0.00 H
348
+ HETATM 346 H2 HOH B 114 -1.812 6.726 3.484 1.00 0.00 H
349
+ HETATM 347 O HOH B 115 4.306 8.162 7.130 1.00 0.00 O
350
+ HETATM 348 H1 HOH B 115 5.045 7.568 6.999 1.00 0.00 H
351
+ HETATM 349 H2 HOH B 115 4.224 8.631 6.299 1.00 0.00 H
352
+ HETATM 350 O HOH B 116 -6.114 -8.527 -2.561 1.00 0.00 O
353
+ HETATM 351 H1 HOH B 116 -5.672 -8.244 -1.761 1.00 0.00 H
354
+ HETATM 352 H2 HOH B 116 -5.719 -7.997 -3.254 1.00 0.00 H
355
+ HETATM 353 O HOH B 117 8.497 4.412 -7.353 1.00 0.00 O
356
+ HETATM 354 H1 HOH B 117 8.854 5.286 -7.512 1.00 0.00 H
357
+ HETATM 355 H2 HOH B 117 7.909 4.525 -6.607 1.00 0.00 H
358
+ HETATM 356 O HOH B 118 -6.064 -3.164 0.829 1.00 0.00 O
359
+ HETATM 357 H1 HOH B 118 -6.842 -2.609 0.772 1.00 0.00 H
360
+ HETATM 358 H2 HOH B 118 -6.303 -3.962 0.357 1.00 0.00 H
361
+ HETATM 359 O HOH B 119 5.478 -2.209 -4.499 1.00 0.00 O
362
+ HETATM 360 H1 HOH B 119 6.068 -1.465 -4.374 1.00 0.00 H
363
+ HETATM 361 H2 HOH B 119 5.730 -2.832 -3.818 1.00 0.00 H
364
+ HETATM 362 O HOH B 120 2.068 -1.073 3.666 1.00 0.00 O
365
+ HETATM 363 H1 HOH B 120 2.817 -0.483 3.577 1.00 0.00 H
366
+ HETATM 364 H2 HOH B 120 2.346 -1.880 3.232 1.00 0.00 H
367
+ HETATM 365 O HOH B 121 -6.601 6.944 1.658 1.00 0.00 O
368
+ HETATM 366 H1 HOH B 121 -7.264 7.189 2.303 1.00 0.00 H
369
+ HETATM 367 H2 HOH B 121 -7.073 6.408 1.021 1.00 0.00 H
370
+ HETATM 368 O HOH B 122 -1.963 -7.568 2.246 1.00 0.00 O
371
+ HETATM 369 H1 HOH B 122 -2.049 -6.897 1.568 1.00 0.00 H
372
+ HETATM 370 H2 HOH B 122 -1.116 -7.390 2.654 1.00 0.00 H
373
+ HETATM 371 O HOH B 123 -4.123 11.059 4.347 1.00 0.00 O
374
+ HETATM 372 H1 HOH B 123 -3.332 11.529 4.083 1.00 0.00 H
375
+ HETATM 373 H2 HOH B 123 -4.842 11.593 4.010 1.00 0.00 H
376
+ HETATM 374 O HOH B 124 -4.494 1.396 -4.552 1.00 0.00 O
377
+ HETATM 375 H1 HOH B 124 -3.812 2.010 -4.823 1.00 0.00 H
378
+ HETATM 376 H2 HOH B 124 -4.570 1.523 -3.606 1.00 0.00 H
379
+ HETATM 377 O HOH B 125 -3.904 7.603 2.818 1.00 0.00 O
380
+ HETATM 378 H1 HOH B 125 -4.804 7.278 2.783 1.00 0.00 H
381
+ HETATM 379 H2 HOH B 125 -3.995 8.550 2.926 1.00 0.00 H
382
+ HETATM 380 O HOH B 126 5.361 -6.608 -2.519 1.00 0.00 O
383
+ HETATM 381 H1 HOH B 126 6.278 -6.793 -2.721 1.00 0.00 H
384
+ HETATM 382 H2 HOH B 126 4.872 -6.998 -3.243 1.00 0.00 H
385
+ HETATM 383 O HOH B 127 -4.672 -2.700 -6.937 1.00 0.00 O
386
+ HETATM 384 H1 HOH B 127 -3.797 -3.010 -6.705 1.00 0.00 H
387
+ HETATM 385 H2 HOH B 127 -5.126 -2.611 -6.099 1.00 0.00 H
388
+ HETATM 386 O HOH B 128 -7.120 -6.554 -4.299 1.00 0.00 O
389
+ HETATM 387 H1 HOH B 128 -6.558 -5.812 -4.522 1.00 0.00 H
390
+ HETATM 388 H2 HOH B 128 -7.369 -6.401 -3.387 1.00 0.00 H
391
+ HETATM 389 O HOH B 129 11.091 -1.129 -5.498 1.00 0.00 O
392
+ HETATM 390 H1 HOH B 129 10.199 -0.783 -5.516 1.00 0.00 H
393
+ HETATM 391 H2 HOH B 129 11.616 -0.461 -5.939 1.00 0.00 H
394
+ HETATM 392 O HOH B 130 7.631 5.009 8.418 1.00 0.00 O
395
+ HETATM 393 H1 HOH B 130 8.361 5.612 8.279 1.00 0.00 H
396
+ HETATM 394 H2 HOH B 130 7.769 4.664 9.300 1.00 0.00 H
397
+ HETATM 395 O HOH B 131 5.227 -3.390 5.692 1.00 0.00 O
398
+ HETATM 396 H1 HOH B 131 5.712 -2.565 5.694 1.00 0.00 H
399
+ HETATM 397 H2 HOH B 131 5.267 -3.694 6.599 1.00 0.00 H
400
+ HETATM 398 O HOH B 132 4.563 -8.114 -5.145 1.00 0.00 O
401
+ HETATM 399 H1 HOH B 132 4.827 -8.977 -4.826 1.00 0.00 H
402
+ HETATM 400 H2 HOH B 132 3.837 -8.292 -5.744 1.00 0.00 H
403
+ HETATM 401 O HOH B 133 -3.196 -7.656 7.840 1.00 0.00 O
404
+ HETATM 402 H1 HOH B 133 -4.018 -7.639 7.350 1.00 0.00 H
405
+ HETATM 403 H2 HOH B 133 -3.465 -7.695 8.758 1.00 0.00 H
406
+ HETATM 404 O HOH B 134 -2.211 -2.518 3.759 1.00 0.00 O
407
+ HETATM 405 H1 HOH B 134 -1.655 -3.290 3.651 1.00 0.00 H
408
+ HETATM 406 H2 HOH B 134 -2.313 -2.427 4.707 1.00 0.00 H
409
+ HETATM 407 O HOH B 135 9.081 -2.312 4.719 1.00 0.00 O
410
+ HETATM 408 H1 HOH B 135 8.306 -1.890 5.090 1.00 0.00 H
411
+ HETATM 409 H2 HOH B 135 9.204 -1.886 3.871 1.00 0.00 H
412
+ HETATM 410 O HOH B 136 -6.822 11.215 -8.757 1.00 0.00 O
413
+ HETATM 411 H1 HOH B 136 -6.401 11.464 -7.934 1.00 0.00 H
414
+ HETATM 412 H2 HOH B 136 -6.112 10.860 -9.291 1.00 0.00 H
415
+ HETATM 413 O HOH B 137 -9.468 5.863 -7.406 1.00 0.00 O
416
+ HETATM 414 H1 HOH B 137 -9.339 6.811 -7.377 1.00 0.00 H
417
+ HETATM 415 H2 HOH B 137 -8.623 5.514 -7.687 1.00 0.00 H
418
+ HETATM 416 O HOH B 138 -8.941 0.377 -5.564 1.00 0.00 O
419
+ HETATM 417 H1 HOH B 138 -9.774 0.009 -5.267 1.00 0.00 H
420
+ HETATM 418 H2 HOH B 138 -9.034 1.320 -5.428 1.00 0.00 H
421
+ HETATM 419 O HOH B 139 7.620 -8.568 6.188 1.00 0.00 O
422
+ HETATM 420 H1 HOH B 139 8.112 -7.904 5.705 1.00 0.00 H
423
+ HETATM 421 H2 HOH B 139 6.768 -8.599 5.753 1.00 0.00 H
424
+ HETATM 422 O HOH B 140 -9.860 -3.217 3.816 1.00 0.00 O
425
+ HETATM 423 H1 HOH B 140 -10.371 -2.596 4.334 1.00 0.00 H
426
+ HETATM 424 H2 HOH B 140 -10.512 -3.798 3.426 1.00 0.00 H
427
+ HETATM 425 O HOH B 141 -2.376 -10.642 -5.427 1.00 0.00 O
428
+ HETATM 426 H1 HOH B 141 -2.926 -10.571 -6.208 1.00 0.00 H
429
+ HETATM 427 H2 HOH B 141 -1.522 -10.311 -5.705 1.00 0.00 H
430
+ HETATM 428 O HOH B 142 -7.339 -0.936 6.279 1.00 0.00 O
431
+ HETATM 429 H1 HOH B 142 -8.103 -1.356 6.673 1.00 0.00 H
432
+ HETATM 430 H2 HOH B 142 -6.589 -1.382 6.674 1.00 0.00 H
433
+ HETATM 431 O HOH B 143 -4.694 4.139 -1.775 1.00 0.00 O
434
+ HETATM 432 H1 HOH B 143 -4.881 3.209 -1.650 1.00 0.00 H
435
+ HETATM 433 H2 HOH B 143 -4.663 4.500 -0.889 1.00 0.00 H
436
+ HETATM 434 O HOH B 144 0.538 1.997 -5.598 1.00 0.00 O
437
+ HETATM 435 H1 HOH B 144 0.934 2.272 -6.424 1.00 0.00 H
438
+ HETATM 436 H2 HOH B 144 0.106 1.168 -5.803 1.00 0.00 H
439
+ HETATM 437 O HOH B 145 -5.285 -4.399 -3.453 1.00 0.00 O
440
+ HETATM 438 H1 HOH B 145 -5.854 -3.647 -3.288 1.00 0.00 H
441
+ HETATM 439 H2 HOH B 145 -4.527 -4.256 -2.887 1.00 0.00 H
442
+ HETATM 440 O HOH B 146 8.569 -2.765 -6.825 1.00 0.00 O
443
+ HETATM 441 H1 HOH B 146 9.037 -3.388 -6.270 1.00 0.00 H
444
+ HETATM 442 H2 HOH B 146 9.049 -2.774 -7.654 1.00 0.00 H
445
+ HETATM 443 O HOH B 147 -7.601 6.448 -2.348 1.00 0.00 O
446
+ HETATM 444 H1 HOH B 147 -7.204 7.293 -2.135 1.00 0.00 H
447
+ HETATM 445 H2 HOH B 147 -7.087 6.121 -3.086 1.00 0.00 H
448
+ HETATM 446 O HOH B 148 -5.587 -7.835 6.632 1.00 0.00 O
449
+ HETATM 447 H1 HOH B 148 -6.069 -7.283 6.017 1.00 0.00 H
450
+ HETATM 448 H2 HOH B 148 -6.214 -8.020 7.331 1.00 0.00 H
451
+ HETATM 449 O HOH B 149 3.656 4.430 -1.926 1.00 0.00 O
452
+ HETATM 450 H1 HOH B 149 2.951 4.136 -2.504 1.00 0.00 H
453
+ HETATM 451 H2 HOH B 149 3.214 4.672 -1.112 1.00 0.00 H
454
+ HETATM 452 O HOH B 150 2.947 -12.244 4.390 1.00 0.00 O
455
+ HETATM 453 H1 HOH B 150 3.612 -12.894 4.619 1.00 0.00 H
456
+ HETATM 454 H2 HOH B 150 3.092 -11.525 5.004 1.00 0.00 H
457
+ HETATM 455 O HOH B 151 1.900 5.790 1.901 1.00 0.00 O
458
+ HETATM 456 H1 HOH B 151 1.875 5.738 2.856 1.00 0.00 H
459
+ HETATM 457 H2 HOH B 151 1.791 4.884 1.609 1.00 0.00 H
460
+ HETATM 458 O HOH B 152 2.137 10.738 1.327 1.00 0.00 O
461
+ HETATM 459 H1 HOH B 152 2.325 11.203 0.511 1.00 0.00 H
462
+ HETATM 460 H2 HOH B 152 2.260 9.814 1.110 1.00 0.00 H
463
+ HETATM 461 O HOH B 153 2.820 -0.350 7.495 1.00 0.00 O
464
+ HETATM 462 H1 HOH B 153 2.439 0.408 7.939 1.00 0.00 H
465
+ HETATM 463 H2 HOH B 153 3.677 -0.463 7.906 1.00 0.00 H
466
+ HETATM 464 O HOH B 154 -2.780 4.859 -8.195 1.00 0.00 O
467
+ HETATM 465 H1 HOH B 154 -2.015 4.484 -8.631 1.00 0.00 H
468
+ HETATM 466 H2 HOH B 154 -2.418 5.356 -7.461 1.00 0.00 H
469
+ HETATM 467 O HOH B 155 1.891 8.530 -7.788 1.00 0.00 O
470
+ HETATM 468 H1 HOH B 155 1.021 8.815 -8.067 1.00 0.00 H
471
+ HETATM 469 H2 HOH B 155 2.353 8.336 -8.603 1.00 0.00 H
472
+ HETATM 470 O HOH B 156 -1.719 -2.438 6.516 1.00 0.00 O
473
+ HETATM 471 H1 HOH B 156 -0.786 -2.245 6.422 1.00 0.00 H
474
+ HETATM 472 H2 HOH B 156 -1.749 -3.216 7.072 1.00 0.00 H
475
+ HETATM 473 O HOH B 157 7.332 3.344 4.248 1.00 0.00 O
476
+ HETATM 474 H1 HOH B 157 8.091 3.296 4.829 1.00 0.00 H
477
+ HETATM 475 H2 HOH B 157 6.798 2.586 4.487 1.00 0.00 H
478
+ HETATM 476 O HOH B 158 3.338 -9.094 -7.346 1.00 0.00 O
479
+ HETATM 477 H1 HOH B 158 3.897 -9.870 -7.384 1.00 0.00 H
480
+ HETATM 478 H2 HOH B 158 2.993 -9.003 -8.234 1.00 0.00 H
481
+ HETATM 479 O HOH B 159 -1.977 -5.227 7.088 1.00 0.00 O
482
+ HETATM 480 H1 HOH B 159 -1.952 -6.081 7.520 1.00 0.00 H
483
+ HETATM 481 H2 HOH B 159 -2.355 -5.405 6.227 1.00 0.00 H
484
+ HETATM 482 O HOH B 160 -11.374 -6.351 0.802 1.00 0.00 O
485
+ HETATM 483 H1 HOH B 160 -11.847 -6.084 0.014 1.00 0.00 H
486
+ HETATM 484 H2 HOH B 160 -10.575 -5.824 0.793 1.00 0.00 H
487
+ HETATM 485 O HOH B 161 -9.821 6.378 2.137 1.00 0.00 O
488
+ HETATM 486 H1 HOH B 161 -9.312 6.925 2.735 1.00 0.00 H
489
+ HETATM 487 H2 HOH B 161 -9.441 6.548 1.275 1.00 0.00 H
490
+ HETATM 488 O HOH B 162 1.471 3.127 -3.048 1.00 0.00 O
491
+ HETATM 489 H1 HOH B 162 1.622 2.189 -3.162 1.00 0.00 H
492
+ HETATM 490 H2 HOH B 162 0.887 3.365 -3.768 1.00 0.00 H
493
+ HETATM 491 O HOH B 163 -10.328 -7.728 3.251 1.00 0.00 O
494
+ HETATM 492 H1 HOH B 163 -10.804 -7.387 2.494 1.00 0.00 H
495
+ HETATM 493 H2 HOH B 163 -10.652 -7.214 3.990 1.00 0.00 H
496
+ HETATM 494 O HOH B 164 1.364 -5.666 -6.369 1.00 0.00 O
497
+ HETATM 495 H1 HOH B 164 0.572 -5.203 -6.645 1.00 0.00 H
498
+ HETATM 496 H2 HOH B 164 1.055 -6.311 -5.733 1.00 0.00 H
499
+ HETATM 497 O HOH B 165 -1.990 7.462 -2.729 1.00 0.00 O
500
+ HETATM 498 H1 HOH B 165 -2.640 7.109 -3.336 1.00 0.00 H
501
+ HETATM 499 H2 HOH B 165 -2.501 7.973 -2.101 1.00 0.00 H
502
+ HETATM 500 O HOH B 166 0.595 -7.279 -4.175 1.00 0.00 O
503
+ HETATM 501 H1 HOH B 166 1.187 -7.288 -3.423 1.00 0.00 H
504
+ HETATM 502 H2 HOH B 166 -0.098 -7.897 -3.942 1.00 0.00 H
505
+ HETATM 503 O HOH B 167 -12.458 9.073 -4.140 1.00 0.00 O
506
+ HETATM 504 H1 HOH B 167 -11.565 8.750 -4.256 1.00 0.00 H
507
+ HETATM 505 H2 HOH B 167 -13.006 8.432 -4.594 1.00 0.00 H
508
+ HETATM 506 O HOH B 168 1.722 7.924 4.352 1.00 0.00 O
509
+ HETATM 507 H1 HOH B 168 1.965 8.811 4.086 1.00 0.00 H
510
+ HETATM 508 H2 HOH B 168 2.549 7.514 4.606 1.00 0.00 H
511
+ HETATM 509 O HOH B 169 -7.818 10.085 7.746 1.00 0.00 O
512
+ HETATM 510 H1 HOH B 169 -7.219 10.831 7.777 1.00 0.00 H
513
+ HETATM 511 H2 HOH B 169 -7.285 9.339 8.022 1.00 0.00 H
514
+ HETATM 512 O HOH B 170 -6.698 8.992 -2.074 1.00 0.00 O
515
+ HETATM 513 H1 HOH B 170 -6.042 9.375 -1.492 1.00 0.00 H
516
+ HETATM 514 H2 HOH B 170 -7.514 9.030 -1.575 1.00 0.00 H
517
+ HETATM 515 O HOH B 171 -10.186 6.382 -3.315 1.00 0.00 O
518
+ HETATM 516 H1 HOH B 171 -10.833 6.221 -2.627 1.00 0.00 H
519
+ HETATM 517 H2 HOH B 171 -9.341 6.247 -2.886 1.00 0.00 H
520
+ HETATM 518 O HOH B 172 -6.000 6.499 -6.459 1.00 0.00 O
521
+ HETATM 519 H1 HOH B 172 -6.592 7.114 -6.892 1.00 0.00 H
522
+ HETATM 520 H2 HOH B 172 -6.499 5.684 -6.404 1.00 0.00 H
523
+ HETATM 521 O HOH B 173 -5.231 10.684 -5.447 1.00 0.00 O
524
+ HETATM 522 H1 HOH B 173 -4.923 11.447 -5.935 1.00 0.00 H
525
+ HETATM 523 H2 HOH B 173 -4.850 10.787 -4.575 1.00 0.00 H
526
+ HETATM 524 O HOH B 174 -2.120 11.073 8.279 1.00 0.00 O
527
+ HETATM 525 H1 HOH B 174 -2.868 10.802 8.811 1.00 0.00 H
528
+ HETATM 526 H2 HOH B 174 -1.982 10.346 7.671 1.00 0.00 H
529
+ HETATM 527 O HOH B 175 -3.329 -6.967 -3.091 1.00 0.00 O
530
+ HETATM 528 H1 HOH B 175 -3.645 -6.734 -3.964 1.00 0.00 H
531
+ HETATM 529 H2 HOH B 175 -3.077 -7.887 -3.164 1.00 0.00 H
532
+ HETATM 530 O HOH B 176 -8.223 7.742 3.730 1.00 0.00 O
533
+ HETATM 531 H1 HOH B 176 -8.652 8.551 4.007 1.00 0.00 H
534
+ HETATM 532 H2 HOH B 176 -7.462 7.665 4.306 1.00 0.00 H
535
+ HETATM 533 O HOH B 177 -9.249 3.079 -5.629 1.00 0.00 O
536
+ HETATM 534 H1 HOH B 177 -8.860 3.737 -6.205 1.00 0.00 H
537
+ HETATM 535 H2 HOH B 177 -8.696 3.087 -4.848 1.00 0.00 H
538
+ HETATM 536 O HOH B 178 -8.317 5.376 0.090 1.00 0.00 O
539
+ HETATM 537 H1 HOH B 178 -8.265 5.757 -0.786 1.00 0.00 H
540
+ HETATM 538 H2 HOH B 178 -8.904 4.627 -0.008 1.00 0.00 H
541
+ HETATM 539 O HOH B 179 -11.715 5.373 -5.769 1.00 0.00 O
542
+ HETATM 540 H1 HOH B 179 -11.121 5.428 -5.020 1.00 0.00 H
543
+ HETATM 541 H2 HOH B 179 -11.190 5.664 -6.514 1.00 0.00 H
544
+ HETATM 542 O HOH B 180 0.360 -10.353 0.769 1.00 0.00 O
545
+ HETATM 543 H1 HOH B 180 1.138 -10.849 1.025 1.00 0.00 H
546
+ HETATM 544 H2 HOH B 180 0.143 -9.831 1.541 1.00 0.00 H
547
+ HETATM 545 O HOH B 181 -1.590 9.867 -6.894 1.00 0.00 O
548
+ HETATM 546 H1 HOH B 181 -1.625 8.983 -7.260 1.00 0.00 H
549
+ HETATM 547 H2 HOH B 181 -2.062 10.408 -7.527 1.00 0.00 H
550
+ HETATM 548 O HOH B 182 -11.881 2.338 -6.406 1.00 0.00 O
551
+ HETATM 549 H1 HOH B 182 -12.510 3.049 -6.287 1.00 0.00 H
552
+ HETATM 550 H2 HOH B 182 -11.030 2.738 -6.229 1.00 0.00 H
553
+ HETATM 551 O HOH B 183 3.357 11.478 -0.900 1.00 0.00 O
554
+ HETATM 552 H1 HOH B 183 3.418 11.368 -1.849 1.00 0.00 H
555
+ HETATM 553 H2 HOH B 183 4.261 11.605 -0.614 1.00 0.00 H
556
+ HETATM 554 O HOH B 184 -8.131 10.157 2.066 1.00 0.00 O
557
+ HETATM 555 H1 HOH B 184 -8.670 10.607 2.717 1.00 0.00 H
558
+ HETATM 556 H2 HOH B 184 -7.440 10.784 1.852 1.00 0.00 H
559
+ HETATM 557 O HOH B 185 -0.866 10.854 2.386 1.00 0.00 O
560
+ HETATM 558 H1 HOH B 185 -0.582 10.848 1.472 1.00 0.00 H
561
+ HETATM 559 H2 HOH B 185 -1.546 11.527 2.422 1.00 0.00 H
562
+ HETATM 560 O HOH B 186 -9.188 9.944 5.335 1.00 0.00 O
563
+ HETATM 561 H1 HOH B 186 -8.851 10.700 4.854 1.00 0.00 H
564
+ HETATM 562 H2 HOH B 186 -8.678 9.927 6.145 1.00 0.00 H
565
+ HETATM 563 O HOH B 187 7.590 -9.373 -7.421 1.00 0.00 O
566
+ HETATM 564 H1 HOH B 187 7.937 -10.057 -7.994 1.00 0.00 H
567
+ HETATM 565 H2 HOH B 187 6.729 -9.697 -7.156 1.00 0.00 H
568
+ HETATM 566 O HOH B 188 -11.714 4.282 7.078 1.00 0.00 O
569
+ HETATM 567 H1 HOH B 188 -12.318 3.848 7.681 1.00 0.00 H
570
+ HETATM 568 H2 HOH B 188 -12.189 5.057 6.779 1.00 0.00 H
571
+ HETATM 569 O HOH B 189 -5.757 11.773 1.146 1.00 0.00 O
572
+ HETATM 570 H1 HOH B 189 -5.657 12.681 1.431 1.00 0.00 H
573
+ HETATM 571 H2 HOH B 189 -5.627 11.803 0.198 1.00 0.00 H
574
+ HETATM 572 O HOH B 190 -2.063 -10.961 6.883 1.00 0.00 O
575
+ HETATM 573 H1 HOH B 190 -1.897 -10.933 7.826 1.00 0.00 H
576
+ HETATM 574 H2 HOH B 190 -1.788 -10.101 6.566 1.00 0.00 H
577
+ HETATM 575 O HOH B 191 -9.390 9.541 -0.659 1.00 0.00 O
578
+ HETATM 576 H1 HOH B 191 -9.077 10.298 -0.163 1.00 0.00 H
579
+ HETATM 577 H2 HOH B 191 -10.344 9.618 -0.638 1.00 0.00 H
580
+ HETATM 578 O HOH B 192 -5.434 9.045 0.438 1.00 0.00 O
581
+ HETATM 579 H1 HOH B 192 -5.233 9.807 0.982 1.00 0.00 H
582
+ HETATM 580 H2 HOH B 192 -5.947 8.472 1.008 1.00 0.00 H
583
+ HETATM 581 O HOH B 193 -1.630 6.067 -6.075 1.00 0.00 O
584
+ HETATM 582 H1 HOH B 193 -1.824 6.999 -5.970 1.00 0.00 H
585
+ HETATM 583 H2 HOH B 193 -0.934 5.894 -5.440 1.00 0.00 H
586
+ HETATM 584 O HOH B 194 1.148 -11.962 -6.992 1.00 0.00 O
587
+ HETATM 585 H1 HOH B 194 0.367 -12.185 -7.498 1.00 0.00 H
588
+ HETATM 586 H2 HOH B 194 1.153 -11.005 -6.966 1.00 0.00 H
589
+ HETATM 587 O HOH B 195 -9.322 -11.822 -4.265 1.00 0.00 O
590
+ HETATM 588 H1 HOH B 195 -8.367 -11.755 -4.271 1.00 0.00 H
591
+ HETATM 589 H2 HOH B 195 -9.618 -10.997 -3.881 1.00 0.00 H
592
+ HETATM 590 O HOH B 196 -3.075 9.050 -0.865 1.00 0.00 O
593
+ HETATM 591 H1 HOH B 196 -3.679 9.077 -0.123 1.00 0.00 H
594
+ HETATM 592 H2 HOH B 196 -2.285 9.488 -0.547 1.00 0.00 H
595
+ HETATM 593 O HOH B 197 -4.502 8.917 5.821 1.00 0.00 O
596
+ HETATM 594 H1 HOH B 197 -3.604 8.927 6.152 1.00 0.00 H
597
+ HETATM 595 H2 HOH B 197 -4.518 9.597 5.148 1.00 0.00 H
598
+ HETATM 596 O HOH B 198 0.455 -11.100 3.696 1.00 0.00 O
599
+ HETATM 597 H1 HOH B 198 1.078 -11.800 3.893 1.00 0.00 H
600
+ HETATM 598 H2 HOH B 198 -0.389 -11.441 3.991 1.00 0.00 H
601
+ HETATM 599 O HOH B 199 1.472 10.791 3.912 1.00 0.00 O
602
+ HETATM 600 H1 HOH B 199 0.565 10.713 3.614 1.00 0.00 H
603
+ HETATM 601 H2 HOH B 199 1.979 10.907 3.109 1.00 0.00 H
604
+ HETATM 602 O HOH B 200 4.170 -0.122 -7.642 1.00 0.00 O
605
+ HETATM 603 H1 HOH B 200 3.648 0.633 -7.915 1.00 0.00 H
606
+ HETATM 604 H2 HOH B 200 3.736 -0.440 -6.850 1.00 0.00 H
607
+ HETATM 605 O HOH B 201 2.005 0.447 -2.967 1.00 0.00 O
608
+ HETATM 606 H1 HOH B 201 1.877 0.269 -2.035 1.00 0.00 H
609
+ HETATM 607 H2 HOH B 201 1.122 0.436 -3.337 1.00 0.00 H
610
+ HETATM 608 O HOH B 202 -1.600 7.345 1.098 1.00 0.00 O
611
+ HETATM 609 H1 HOH B 202 -2.392 7.402 1.632 1.00 0.00 H
612
+ HETATM 610 H2 HOH B 202 -0.886 7.528 1.709 1.00 0.00 H
613
+ HETATM 611 O HOH B 203 6.530 2.293 -3.233 1.00 0.00 O
614
+ HETATM 612 H1 HOH B 203 6.683 3.136 -2.807 1.00 0.00 H
615
+ HETATM 613 H2 HOH B 203 6.326 1.695 -2.514 1.00 0.00 H
616
+ HETATM 614 O HOH B 204 -0.383 5.944 -1.102 1.00 0.00 O
617
+ HETATM 615 H1 HOH B 204 -0.751 6.172 -0.248 1.00 0.00 H
618
+ HETATM 616 H2 HOH B 204 -0.931 6.413 -1.732 1.00 0.00 H
619
+ HETATM 617 O HOH B 205 12.167 7.170 3.646 1.00 0.00 O
620
+ HETATM 618 H1 HOH B 205 12.409 6.461 4.241 1.00 0.00 H
621
+ HETATM 619 H2 HOH B 205 11.695 6.736 2.935 1.00 0.00 H
622
+ HETATM 620 O HOH B 206 -4.138 -8.227 -6.979 1.00 0.00 O
623
+ HETATM 621 H1 HOH B 206 -4.047 -7.584 -6.276 1.00 0.00 H
624
+ HETATM 622 H2 HOH B 206 -4.959 -8.681 -6.785 1.00 0.00 H
625
+ HETATM 623 O HOH B 207 9.870 2.225 -0.151 1.00 0.00 O
626
+ HETATM 624 H1 HOH B 207 9.244 2.261 0.572 1.00 0.00 H
627
+ HETATM 625 H2 HOH B 207 10.642 2.687 0.177 1.00 0.00 H
628
+ HETATM 626 O HOH B 208 -10.984 6.655 4.767 1.00 0.00 O
629
+ HETATM 627 H1 HOH B 208 -11.674 7.040 4.227 1.00 0.00 H
630
+ HETATM 628 H2 HOH B 208 -10.491 6.098 4.164 1.00 0.00 H
631
+ HETATM 629 O HOH B 209 0.784 9.647 6.773 1.00 0.00 O
632
+ HETATM 630 H1 HOH B 209 -0.168 9.554 6.798 1.00 0.00 H
633
+ HETATM 631 H2 HOH B 209 1.024 9.421 5.875 1.00 0.00 H
634
+ HETATM 632 O HOH B 210 0.460 8.961 -2.475 1.00 0.00 O
635
+ HETATM 633 H1 HOH B 210 0.990 9.401 -3.140 1.00 0.00 H
636
+ HETATM 634 H2 HOH B 210 -0.093 8.356 -2.970 1.00 0.00 H
637
+ HETATM 635 O HOH B 211 -9.055 -6.224 -6.934 1.00 0.00 O
638
+ HETATM 636 H1 HOH B 211 -8.493 -5.557 -7.329 1.00 0.00 H
639
+ HETATM 637 H2 HOH B 211 -8.520 -6.606 -6.238 1.00 0.00 H
640
+ HETATM 638 O HOH B 212 4.516 11.193 -8.740 1.00 0.00 O
641
+ HETATM 639 H1 HOH B 212 4.971 11.963 -8.399 1.00 0.00 H
642
+ HETATM 640 H2 HOH B 212 3.645 11.513 -8.976 1.00 0.00 H
643
+ HETATM 641 O HOH B 213 5.763 0.193 -1.403 1.00 0.00 O
644
+ HETATM 642 H1 HOH B 213 5.211 -0.435 -1.869 1.00 0.00 H
645
+ HETATM 643 H2 HOH B 213 5.163 0.645 -0.810 1.00 0.00 H
646
+ HETATM 644 O HOH B 214 -12.359 -8.846 -3.002 1.00 0.00 O
647
+ HETATM 645 H1 HOH B 214 -12.504 -9.760 -3.244 1.00 0.00 H
648
+ HETATM 646 H2 HOH B 214 -12.423 -8.838 -2.047 1.00 0.00 H
649
+ HETATM 647 O HOH B 215 -6.978 8.459 -8.205 1.00 0.00 O
650
+ HETATM 648 H1 HOH B 215 -7.883 8.498 -8.515 1.00 0.00 H
651
+ HETATM 649 H2 HOH B 215 -6.627 9.332 -8.379 1.00 0.00 H
652
+ HETATM 650 O HOH B 216 -1.859 8.670 6.909 1.00 0.00 O
653
+ HETATM 651 H1 HOH B 216 -1.445 7.921 7.337 1.00 0.00 H
654
+ HETATM 652 H2 HOH B 216 -1.607 8.591 5.989 1.00 0.00 H
655
+ HETATM 653 O HOH B 217 -4.012 0.252 3.936 1.00 0.00 O
656
+ HETATM 654 H1 HOH B 217 -3.738 0.806 3.206 1.00 0.00 H
657
+ HETATM 655 H2 HOH B 217 -3.247 -0.292 4.125 1.00 0.00 H
658
+ HETATM 656 O HOH B 218 -7.627 9.601 -4.346 1.00 0.00 O
659
+ HETATM 657 H1 HOH B 218 -7.012 9.932 -5.001 1.00 0.00 H
660
+ HETATM 658 H2 HOH B 218 -7.108 9.530 -3.544 1.00 0.00 H
661
+ HETATM 659 O HOH B 219 -11.312 11.463 -6.557 1.00 0.00 O
662
+ HETATM 660 H1 HOH B 219 -10.792 10.967 -7.189 1.00 0.00 H
663
+ HETATM 661 H2 HOH B 219 -10.874 11.317 -5.719 1.00 0.00 H
664
+ HETATM 662 O HOH B 220 5.991 -4.377 -7.232 1.00 0.00 O
665
+ HETATM 663 H1 HOH B 220 6.704 -4.023 -6.701 1.00 0.00 H
666
+ HETATM 664 H2 HOH B 220 5.555 -3.605 -7.594 1.00 0.00 H
667
+ HETATM 665 O HOH B 221 1.957 8.505 -5.061 1.00 0.00 O
668
+ HETATM 666 H1 HOH B 221 1.872 8.362 -6.004 1.00 0.00 H
669
+ HETATM 667 H2 HOH B 221 2.527 7.797 -4.762 1.00 0.00 H
670
+ HETATM 668 O HOH B 222 -3.410 -11.229 -7.664 1.00 0.00 O
671
+ HETATM 669 H1 HOH B 222 -4.094 -11.899 -7.688 1.00 0.00 H
672
+ HETATM 670 H2 HOH B 222 -3.823 -10.451 -8.037 1.00 0.00 H
673
+ HETATM 671 O HOH B 223 0.337 4.456 5.026 1.00 0.00 O
674
+ HETATM 672 H1 HOH B 223 -0.031 3.576 5.098 1.00 0.00 H
675
+ HETATM 673 H2 HOH B 223 -0.302 4.941 4.503 1.00 0.00 H
676
+ HETATM 674 O HOH B 224 2.175 -4.609 -3.484 1.00 0.00 O
677
+ HETATM 675 H1 HOH B 224 2.867 -4.730 -4.134 1.00 0.00 H
678
+ HETATM 676 H2 HOH B 224 1.904 -5.498 -3.255 1.00 0.00 H
679
+ HETATM 677 O HOH B 225 -0.253 -6.059 -0.962 1.00 0.00 O
680
+ HETATM 678 H1 HOH B 225 0.568 -6.486 -1.205 1.00 0.00 H
681
+ HETATM 679 H2 HOH B 225 -0.919 -6.503 -1.487 1.00 0.00 H
682
+ HETATM 680 O HOH B 226 12.465 2.712 -2.424 1.00 0.00 O
683
+ HETATM 681 H1 HOH B 226 11.576 2.939 -2.698 1.00 0.00 H
684
+ HETATM 682 H2 HOH B 226 12.996 3.465 -2.682 1.00 0.00 H
685
+ HETATM 683 O HOH B 227 6.881 -4.859 3.953 1.00 0.00 O
686
+ HETATM 684 H1 HOH B 227 7.068 -4.426 3.120 1.00 0.00 H
687
+ HETATM 685 H2 HOH B 227 6.484 -4.177 4.495 1.00 0.00 H
688
+ HETATM 686 O HOH B 228 10.941 -4.305 5.761 1.00 0.00 O
689
+ HETATM 687 H1 HOH B 228 10.567 -3.937 4.960 1.00 0.00 H
690
+ HETATM 688 H2 HOH B 228 10.575 -5.188 5.813 1.00 0.00 H
691
+ HETATM 689 O HOH B 229 11.346 -4.494 2.294 1.00 0.00 O
692
+ HETATM 690 H1 HOH B 229 10.769 -3.920 1.791 1.00 0.00 H
693
+ HETATM 691 H2 HOH B 229 12.007 -4.781 1.664 1.00 0.00 H
694
+ HETATM 692 O HOH B 230 11.644 -11.055 2.103 1.00 0.00 O
695
+ HETATM 693 H1 HOH B 230 10.728 -10.936 2.353 1.00 0.00 H
696
+ HETATM 694 H2 HOH B 230 11.614 -11.663 1.365 1.00 0.00 H
697
+ HETATM 695 O HOH B 231 -12.435 -5.677 8.744 1.00 0.00 O
698
+ HETATM 696 H1 HOH B 231 -11.717 -5.073 8.933 1.00 0.00 H
699
+ HETATM 697 H2 HOH B 231 -12.778 -5.384 7.900 1.00 0.00 H
700
+ HETATM 698 O HOH B 232 6.892 -0.381 -7.131 1.00 0.00 O
701
+ HETATM 699 H1 HOH B 232 5.949 -0.286 -7.266 1.00 0.00 H
702
+ HETATM 700 H2 HOH B 232 7.065 -1.308 -7.298 1.00 0.00 H
703
+ HETATM 701 O HOH B 233 6.127 -7.515 3.669 1.00 0.00 O
704
+ HETATM 702 H1 HOH B 233 6.697 -7.922 3.016 1.00 0.00 H
705
+ HETATM 703 H2 HOH B 233 6.501 -6.644 3.805 1.00 0.00 H
706
+ HETATM 704 O HOH B 234 3.374 -5.388 -8.179 1.00 0.00 O
707
+ HETATM 705 H1 HOH B 234 2.707 -5.553 -7.512 1.00 0.00 H
708
+ HETATM 706 H2 HOH B 234 3.961 -4.748 -7.778 1.00 0.00 H
709
+ HETATM 707 O HOH B 235 -12.033 10.486 4.419 1.00 0.00 O
710
+ HETATM 708 H1 HOH B 235 -12.283 9.578 4.249 1.00 0.00 H
711
+ HETATM 709 H2 HOH B 235 -11.136 10.431 4.748 1.00 0.00 H
712
+ HETATM 710 O HOH B 236 5.970 11.399 0.349 1.00 0.00 O
713
+ HETATM 711 H1 HOH B 236 6.342 12.211 0.007 1.00 0.00 H
714
+ HETATM 712 H2 HOH B 236 6.419 10.706 -0.135 1.00 0.00 H
715
+ HETATM 713 O HOH B 237 4.212 -5.399 -4.953 1.00 0.00 O
716
+ HETATM 714 H1 HOH B 237 4.701 -4.890 -5.600 1.00 0.00 H
717
+ HETATM 715 H2 HOH B 237 4.289 -6.305 -5.253 1.00 0.00 H
718
+ HETATM 716 O HOH B 238 -7.065 -3.480 4.507 1.00 0.00 O
719
+ HETATM 717 H1 HOH B 238 -7.951 -3.561 4.859 1.00 0.00 H
720
+ HETATM 718 H2 HOH B 238 -7.089 -2.682 3.978 1.00 0.00 H
721
+ HETATM 719 O HOH B 239 6.625 -1.084 4.997 1.00 0.00 O
722
+ HETATM 720 H1 HOH B 239 6.235 -1.006 4.126 1.00 0.00 H
723
+ HETATM 721 H2 HOH B 239 6.267 -0.345 5.488 1.00 0.00 H
724
+ HETATM 722 O HOH B 240 -11.937 -8.968 -6.733 1.00 0.00 O
725
+ HETATM 723 H1 HOH B 240 -11.592 -8.463 -7.469 1.00 0.00 H
726
+ HETATM 724 H2 HOH B 240 -12.876 -9.035 -6.907 1.00 0.00 H
727
+ HETATM 725 O HOH B 241 7.333 -0.243 -3.999 1.00 0.00 O
728
+ HETATM 726 H1 HOH B 241 7.792 -0.083 -3.175 1.00 0.00 H
729
+ HETATM 727 H2 HOH B 241 7.059 0.625 -4.294 1.00 0.00 H
730
+ HETATM 728 O HOH B 242 -10.800 2.158 -3.185 1.00 0.00 O
731
+ HETATM 729 H1 HOH B 242 -11.422 2.108 -3.912 1.00 0.00 H
732
+ HETATM 730 H2 HOH B 242 -10.734 1.259 -2.864 1.00 0.00 H
733
+ HETATM 731 O HOH B 243 9.130 7.082 -7.636 1.00 0.00 O
734
+ HETATM 732 H1 HOH B 243 9.908 6.678 -7.253 1.00 0.00 H
735
+ HETATM 733 H2 HOH B 243 8.890 7.774 -7.020 1.00 0.00 H
736
+ HETATM 734 O HOH B 244 8.771 -11.649 -0.256 1.00 0.00 O
737
+ HETATM 735 H1 HOH B 244 8.904 -11.305 0.627 1.00 0.00 H
738
+ HETATM 736 H2 HOH B 244 8.096 -12.320 -0.152 1.00 0.00 H
739
+ HETATM 737 O HOH B 245 10.867 -7.360 2.976 1.00 0.00 O
740
+ HETATM 738 H1 HOH B 245 11.269 -6.524 2.738 1.00 0.00 H
741
+ HETATM 739 H2 HOH B 245 11.608 -7.940 3.154 1.00 0.00 H
742
+ HETATM 740 O HOH B 246 10.036 11.508 7.430 1.00 0.00 O
743
+ HETATM 741 H1 HOH B 246 10.824 11.421 7.966 1.00 0.00 H
744
+ HETATM 742 H2 HOH B 246 10.363 11.662 6.544 1.00 0.00 H
745
+ HETATM 743 O HOH B 247 -12.322 -0.572 2.767 1.00 0.00 O
746
+ HETATM 744 H1 HOH B 247 -12.055 -0.800 3.657 1.00 0.00 H
747
+ HETATM 745 H2 HOH B 247 -11.596 -0.052 2.424 1.00 0.00 H
748
+ HETATM 746 O HOH B 248 4.158 -2.836 -1.739 1.00 0.00 O
749
+ HETATM 747 H1 HOH B 248 3.790 -3.303 -2.490 1.00 0.00 H
750
+ HETATM 748 H2 HOH B 248 5.062 -3.144 -1.684 1.00 0.00 H
751
+ HETATM 749 O HOH B 249 10.746 10.761 1.653 1.00 0.00 O
752
+ HETATM 750 H1 HOH B 249 10.475 11.320 0.924 1.00 0.00 H
753
+ HETATM 751 H2 HOH B 249 10.055 10.102 1.718 1.00 0.00 H
754
+ HETATM 752 O HOH B 250 -12.465 -6.070 -1.550 1.00 0.00 O
755
+ HETATM 753 H1 HOH B 250 -13.043 -6.511 -2.174 1.00 0.00 H
756
+ HETATM 754 H2 HOH B 250 -11.787 -5.668 -2.094 1.00 0.00 H
757
+ HETATM 755 O HOH B 251 -7.085 -10.766 5.262 1.00 0.00 O
758
+ HETATM 756 H1 HOH B 251 -6.143 -10.859 5.115 1.00 0.00 H
759
+ HETATM 757 H2 HOH B 251 -7.376 -10.160 4.581 1.00 0.00 H
760
+ HETATM 758 O HOH B 252 -0.455 -8.616 -8.530 1.00 0.00 O
761
+ HETATM 759 H1 HOH B 252 -1.047 -7.893 -8.737 1.00 0.00 H
762
+ HETATM 760 H2 HOH B 252 0.220 -8.575 -9.208 1.00 0.00 H
763
+ HETATM 761 O HOH B 253 8.738 -10.675 2.211 1.00 0.00 O
764
+ HETATM 762 H1 HOH B 253 8.561 -10.657 3.151 1.00 0.00 H
765
+ HETATM 763 H2 HOH B 253 8.602 -9.772 1.924 1.00 0.00 H
766
+ HETATM 764 O HOH B 254 9.621 -6.181 7.622 1.00 0.00 O
767
+ HETATM 765 H1 HOH B 254 9.080 -5.587 8.142 1.00 0.00 H
768
+ HETATM 766 H2 HOH B 254 9.185 -6.221 6.771 1.00 0.00 H
769
+ HETATM 767 O HOH B 255 -8.311 6.856 6.723 1.00 0.00 O
770
+ HETATM 768 H1 HOH B 255 -9.221 7.054 6.502 1.00 0.00 H
771
+ HETATM 769 H2 HOH B 255 -8.259 6.988 7.669 1.00 0.00 H
772
+ HETATM 770 O HOH B 256 -0.356 -4.949 3.383 1.00 0.00 O
773
+ HETATM 771 H1 HOH B 256 0.584 -4.974 3.204 1.00 0.00 H
774
+ HETATM 772 H2 HOH B 256 -0.529 -5.755 3.869 1.00 0.00 H
775
+ HETATM 773 O HOH B 257 9.761 -0.043 2.644 1.00 0.00 O
776
+ HETATM 774 H1 HOH B 257 9.256 0.749 2.460 1.00 0.00 H
777
+ HETATM 775 H2 HOH B 257 9.712 -0.552 1.835 1.00 0.00 H
778
+ HETATM 776 O HOH B 258 -9.859 -3.478 -0.205 1.00 0.00 O
779
+ HETATM 777 H1 HOH B 258 -9.436 -3.276 0.630 1.00 0.00 H
780
+ HETATM 778 H2 HOH B 258 -10.725 -3.077 -0.138 1.00 0.00 H
781
+ HETATM 779 O HOH B 259 -6.430 -8.900 -5.504 1.00 0.00 O
782
+ HETATM 780 H1 HOH B 259 -6.783 -8.036 -5.290 1.00 0.00 H
783
+ HETATM 781 H2 HOH B 259 -7.120 -9.319 -6.019 1.00 0.00 H
784
+ HETATM 782 O HOH B 260 7.667 -9.156 -1.665 1.00 0.00 O
785
+ HETATM 783 H1 HOH B 260 8.293 -9.722 -1.212 1.00 0.00 H
786
+ HETATM 784 H2 HOH B 260 6.933 -9.075 -1.057 1.00 0.00 H
787
+ HETATM 785 O HOH B 261 -6.609 -2.124 -3.475 1.00 0.00 O
788
+ HETATM 786 H1 HOH B 261 -6.860 -1.568 -2.737 1.00 0.00 H
789
+ HETATM 787 H2 HOH B 261 -6.623 -1.539 -4.232 1.00 0.00 H
790
+ HETATM 788 O HOH B 262 3.456 3.540 -8.164 1.00 0.00 O
791
+ HETATM 789 H1 HOH B 262 2.574 3.202 -8.011 1.00 0.00 H
792
+ HETATM 790 H2 HOH B 262 3.895 2.848 -8.659 1.00 0.00 H
793
+ HETATM 791 O HOH B 263 9.669 -4.637 -0.204 1.00 0.00 O
794
+ HETATM 792 H1 HOH B 263 10.583 -4.921 -0.236 1.00 0.00 H
795
+ HETATM 793 H2 HOH B 263 9.632 -3.881 -0.790 1.00 0.00 H
796
+ HETATM 794 O HOH B 264 11.891 -1.507 -1.601 1.00 0.00 O
797
+ HETATM 795 H1 HOH B 264 12.199 -1.060 -0.813 1.00 0.00 H
798
+ HETATM 796 H2 HOH B 264 12.603 -1.399 -2.232 1.00 0.00 H
799
+ HETATM 797 O HOH B 265 4.684 12.081 2.755 1.00 0.00 O
800
+ HETATM 798 H1 HOH B 265 4.638 11.687 1.884 1.00 0.00 H
801
+ HETATM 799 H2 HOH B 265 5.381 12.734 2.687 1.00 0.00 H
802
+ HETATM 800 O HOH B 266 11.935 -4.172 -8.673 1.00 0.00 O
803
+ HETATM 801 H1 HOH B 266 12.504 -3.572 -9.155 1.00 0.00 H
804
+ HETATM 802 H2 HOH B 266 12.454 -4.436 -7.913 1.00 0.00 H
805
+ HETATM 803 O HOH B 267 7.950 -6.680 -2.888 1.00 0.00 O
806
+ HETATM 804 H1 HOH B 267 8.194 -7.466 -2.400 1.00 0.00 H
807
+ HETATM 805 H2 HOH B 267 8.785 -6.305 -3.171 1.00 0.00 H
808
+ HETATM 806 O HOH B 268 2.575 -9.295 3.134 1.00 0.00 O
809
+ HETATM 807 H1 HOH B 268 3.435 -9.703 3.031 1.00 0.00 H
810
+ HETATM 808 H2 HOH B 268 2.081 -9.909 3.678 1.00 0.00 H
811
+ HETATM 809 O HOH B 269 -11.241 -5.594 5.324 1.00 0.00 O
812
+ HETATM 810 H1 HOH B 269 -12.129 -5.667 5.671 1.00 0.00 H
813
+ HETATM 811 H2 HOH B 269 -10.948 -4.724 5.594 1.00 0.00 H
814
+ HETATM 812 O HOH B 270 -11.292 5.927 -0.680 1.00 0.00 O
815
+ HETATM 813 H1 HOH B 270 -10.709 6.055 0.069 1.00 0.00 H
816
+ HETATM 814 H2 HOH B 270 -12.082 5.537 -0.306 1.00 0.00 H
817
+ HETATM 815 O HOH B 271 6.922 2.763 7.254 1.00 0.00 O
818
+ HETATM 816 H1 HOH B 271 7.737 2.268 7.167 1.00 0.00 H
819
+ HETATM 817 H2 HOH B 271 7.204 3.649 7.482 1.00 0.00 H
820
+ HETATM 818 O HOH B 272 -7.327 2.114 7.539 1.00 0.00 O
821
+ HETATM 819 H1 HOH B 272 -6.655 2.032 8.215 1.00 0.00 H
822
+ HETATM 820 H2 HOH B 272 -8.076 2.503 7.990 1.00 0.00 H
823
+ HETATM 821 O HOH B 273 12.009 -8.619 -0.502 1.00 0.00 O
824
+ HETATM 822 H1 HOH B 273 12.170 -9.279 -1.176 1.00 0.00 H
825
+ HETATM 823 H2 HOH B 273 12.873 -8.442 -0.128 1.00 0.00 H
826
+ HETATM 824 O HOH B 274 8.925 -6.446 4.887 1.00 0.00 O
827
+ HETATM 825 H1 HOH B 274 8.249 -5.951 4.424 1.00 0.00 H
828
+ HETATM 826 H2 HOH B 274 9.543 -6.705 4.203 1.00 0.00 H
829
+ HETATM 827 O HOH B 275 -8.090 -1.535 -7.791 1.00 0.00 O
830
+ HETATM 828 H1 HOH B 275 -8.796 -0.962 -7.492 1.00 0.00 H
831
+ HETATM 829 H2 HOH B 275 -7.372 -1.371 -7.179 1.00 0.00 H
832
+ HETATM 830 O HOH B 276 5.453 4.770 2.457 1.00 0.00 O
833
+ HETATM 831 H1 HOH B 276 5.410 3.834 2.260 1.00 0.00 H
834
+ HETATM 832 H2 HOH B 276 6.322 4.893 2.841 1.00 0.00 H
835
+ HETATM 833 O HOH B 277 4.290 6.016 -7.158 1.00 0.00 O
836
+ HETATM 834 H1 HOH B 277 4.226 5.125 -7.502 1.00 0.00 H
837
+ HETATM 835 H2 HOH B 277 4.917 6.451 -7.735 1.00 0.00 H
838
+ HETATM 836 O HOH B 278 10.763 -11.936 5.386 1.00 0.00 O
839
+ HETATM 837 H1 HOH B 278 11.208 -12.643 4.919 1.00 0.00 H
840
+ HETATM 838 H2 HOH B 278 11.453 -11.300 5.573 1.00 0.00 H
841
+ HETATM 839 O HOH B 279 -3.982 6.520 -4.145 1.00 0.00 O
842
+ HETATM 840 H1 HOH B 279 -4.051 5.590 -3.929 1.00 0.00 H
843
+ HETATM 841 H2 HOH B 279 -4.622 6.652 -4.844 1.00 0.00 H
844
+ HETATM 842 O HOH B 280 -11.581 -0.207 -5.326 1.00 0.00 O
845
+ HETATM 843 H1 HOH B 280 -11.729 0.455 -6.001 1.00 0.00 H
846
+ HETATM 844 H2 HOH B 280 -12.251 -0.871 -5.490 1.00 0.00 H
847
+ HETATM 845 O HOH B 281 3.766 -6.742 2.966 1.00 0.00 O
848
+ HETATM 846 H1 HOH B 281 4.660 -7.052 3.106 1.00 0.00 H
849
+ HETATM 847 H2 HOH B 281 3.231 -7.535 2.987 1.00 0.00 H
850
+ HETATM 848 O HOH B 282 10.525 -3.971 -5.334 1.00 0.00 O
851
+ HETATM 849 H1 HOH B 282 10.719 -3.035 -5.389 1.00 0.00 H
852
+ HETATM 850 H2 HOH B 282 10.942 -4.255 -4.520 1.00 0.00 H
853
+ HETATM 851 O HOH B 283 5.901 -10.638 -4.332 1.00 0.00 O
854
+ HETATM 852 H1 HOH B 283 5.676 -11.373 -3.762 1.00 0.00 H
855
+ HETATM 853 H2 HOH B 283 6.857 -10.598 -4.305 1.00 0.00 H
856
+ HETATM 854 O HOH B 284 7.414 -4.038 1.227 1.00 0.00 O
857
+ HETATM 855 H1 HOH B 284 7.414 -3.154 0.860 1.00 0.00 H
858
+ HETATM 856 H2 HOH B 284 8.118 -4.490 0.764 1.00 0.00 H
859
+ HETATM 857 O HOH B 285 9.847 5.418 4.889 1.00 0.00 O
860
+ HETATM 858 H1 HOH B 285 9.983 6.152 5.487 1.00 0.00 H
861
+ HETATM 859 H2 HOH B 285 9.000 5.595 4.479 1.00 0.00 H
862
+ HETATM 860 O HOH B 286 -11.517 -0.621 -2.373 1.00 0.00 O
863
+ HETATM 861 H1 HOH B 286 -11.690 -0.836 -3.290 1.00 0.00 H
864
+ HETATM 862 H2 HOH B 286 -11.658 -1.443 -1.903 1.00 0.00 H
865
+ HETATM 863 O HOH B 287 6.049 -6.170 0.107 1.00 0.00 O
866
+ HETATM 864 H1 HOH B 287 6.191 -6.100 -0.837 1.00 0.00 H
867
+ HETATM 865 H2 HOH B 287 6.363 -5.338 0.460 1.00 0.00 H
868
+ HETATM 866 O HOH B 288 5.087 -10.288 2.860 1.00 0.00 O
869
+ HETATM 867 H1 HOH B 288 5.040 -10.480 3.797 1.00 0.00 H
870
+ HETATM 868 H2 HOH B 288 4.946 -11.133 2.435 1.00 0.00 H
871
+ HETATM 869 O HOH B 289 10.592 -6.360 -6.553 1.00 0.00 O
872
+ HETATM 870 H1 HOH B 289 10.622 -5.442 -6.284 1.00 0.00 H
873
+ HETATM 871 H2 HOH B 289 10.081 -6.357 -7.362 1.00 0.00 H
874
+ HETATM 872 O HOH B 290 -4.573 -11.476 -1.778 1.00 0.00 O
875
+ HETATM 873 H1 HOH B 290 -4.110 -11.001 -1.088 1.00 0.00 H
876
+ HETATM 874 H2 HOH B 290 -4.884 -10.793 -2.372 1.00 0.00 H
877
+ HETATM 875 O HOH B 291 9.268 0.956 -6.455 1.00 0.00 O
878
+ HETATM 876 H1 HOH B 291 9.278 1.302 -7.347 1.00 0.00 H
879
+ HETATM 877 H2 HOH B 291 8.460 0.445 -6.405 1.00 0.00 H
880
+ HETATM 878 O HOH B 292 7.061 6.854 -4.047 1.00 0.00 O
881
+ HETATM 879 H1 HOH B 292 7.332 6.096 -4.564 1.00 0.00 H
882
+ HETATM 880 H2 HOH B 292 7.076 7.584 -4.666 1.00 0.00 H
883
+ HETATM 881 O HOH B 293 -10.782 -7.657 -4.612 1.00 0.00 O
884
+ HETATM 882 H1 HOH B 293 -11.103 -8.074 -5.412 1.00 0.00 H
885
+ HETATM 883 H2 HOH B 293 -11.410 -7.916 -3.938 1.00 0.00 H
886
+ HETATM 884 O HOH B 294 11.680 6.104 -7.073 1.00 0.00 O
887
+ HETATM 885 H1 HOH B 294 12.038 6.969 -7.274 1.00 0.00 H
888
+ HETATM 886 H2 HOH B 294 12.332 5.702 -6.498 1.00 0.00 H
889
+ HETATM 887 O HOH B 295 11.505 -7.698 -3.768 1.00 0.00 O
890
+ HETATM 888 H1 HOH B 295 11.389 -7.882 -4.700 1.00 0.00 H
891
+ HETATM 889 H2 HOH B 295 11.752 -8.540 -3.386 1.00 0.00 H
892
+ HETATM 890 O HOH B 296 11.110 0.316 5.354 1.00 0.00 O
893
+ HETATM 891 H1 HOH B 296 10.811 0.223 4.450 1.00 0.00 H
894
+ HETATM 892 H2 HOH B 296 11.370 1.234 5.428 1.00 0.00 H
895
+ HETATM 893 O HOH B 297 8.787 -8.192 1.398 1.00 0.00 O
896
+ HETATM 894 H1 HOH B 297 9.675 -7.974 1.681 1.00 0.00 H
897
+ HETATM 895 H2 HOH B 297 8.461 -7.388 0.992 1.00 0.00 H
898
+ HETATM 896 O HOH B 298 -7.218 -0.849 -1.291 1.00 0.00 O
899
+ HETATM 897 H1 HOH B 298 -7.651 -1.482 -0.717 1.00 0.00 H
900
+ HETATM 898 H2 HOH B 298 -6.921 -0.156 -0.702 1.00 0.00 H
901
+ HETATM 899 O HOH B 299 -6.444 -6.366 4.151 1.00 0.00 O
902
+ HETATM 900 H1 HOH B 299 -5.734 -6.479 3.519 1.00 0.00 H
903
+ HETATM 901 H2 HOH B 299 -6.516 -5.419 4.265 1.00 0.00 H
904
+ HETATM 902 O HOH B 300 -11.987 -2.639 5.059 1.00 0.00 O
905
+ HETATM 903 H1 HOH B 300 -12.669 -2.624 5.731 1.00 0.00 H
906
+ HETATM 904 H2 HOH B 300 -12.271 -3.316 4.444 1.00 0.00 H
907
+ HETATM 905 O HOH B 301 9.511 1.542 7.279 1.00 0.00 O
908
+ HETATM 906 H1 HOH B 301 10.152 0.974 6.851 1.00 0.00 H
909
+ HETATM 907 H2 HOH B 301 9.994 1.946 8.000 1.00 0.00 H
910
+ HETATM 908 O HOH B 302 1.246 -5.952 6.800 1.00 0.00 O
911
+ HETATM 909 H1 HOH B 302 1.749 -5.557 6.088 1.00 0.00 H
912
+ HETATM 910 H2 HOH B 302 0.932 -5.207 7.313 1.00 0.00 H
913
+ HETATM 911 O HOH B 303 4.720 -10.163 5.424 1.00 0.00 O
914
+ HETATM 912 H1 HOH B 303 4.961 -10.721 6.164 1.00 0.00 H
915
+ HETATM 913 H2 HOH B 303 4.500 -9.320 5.821 1.00 0.00 H
916
+ HETATM 914 O HOH B 304 -7.857 -4.199 -8.478 1.00 0.00 O
917
+ HETATM 915 H1 HOH B 304 -7.946 -3.263 -8.299 1.00 0.00 H
918
+ HETATM 916 H2 HOH B 304 -6.916 -4.365 -8.423 1.00 0.00 H
919
+ HETATM 917 O HOH B 305 -8.917 -7.111 5.884 1.00 0.00 O
920
+ HETATM 918 H1 HOH B 305 -8.209 -6.658 5.425 1.00 0.00 H
921
+ HETATM 919 H2 HOH B 305 -9.649 -6.494 5.865 1.00 0.00 H
922
+ HETATM 920 O HOH B 306 -10.786 -7.846 8.523 1.00 0.00 O
923
+ HETATM 921 H1 HOH B 306 -11.228 -8.292 7.800 1.00 0.00 H
924
+ HETATM 922 H2 HOH B 306 -11.415 -7.188 8.819 1.00 0.00 H
925
+ HETATM 923 O HOH B 307 -8.710 -9.266 -3.298 1.00 0.00 O
926
+ HETATM 924 H1 HOH B 307 -7.756 -9.189 -3.265 1.00 0.00 H
927
+ HETATM 925 H2 HOH B 307 -8.993 -8.521 -3.828 1.00 0.00 H
928
+ HETATM 926 O HOH B 308 11.824 2.913 4.594 1.00 0.00 O
929
+ HETATM 927 H1 HOH B 308 11.242 3.642 4.381 1.00 0.00 H
930
+ HETATM 928 H2 HOH B 308 12.386 3.251 5.292 1.00 0.00 H
931
+ HETATM 929 O HOH B 309 10.051 3.172 -4.551 1.00 0.00 O
932
+ HETATM 930 H1 HOH B 309 9.393 3.683 -5.023 1.00 0.00 H
933
+ HETATM 931 H2 HOH B 309 9.994 2.296 -4.932 1.00 0.00 H
934
+ HETATM 932 O HOH B 310 7.058 -12.346 8.398 1.00 0.00 O
935
+ HETATM 933 H1 HOH B 310 7.356 -12.056 7.536 1.00 0.00 H
936
+ HETATM 934 H2 HOH B 310 6.184 -11.968 8.490 1.00 0.00 H
937
+ HETATM 935 O HOH B 311 7.282 11.593 4.721 1.00 0.00 O
938
+ HETATM 936 H1 HOH B 311 7.782 11.736 3.917 1.00 0.00 H
939
+ HETATM 937 H2 HOH B 311 7.884 11.122 5.297 1.00 0.00 H
940
+ HETATM 938 O HOH B 312 3.741 -9.812 -1.803 1.00 0.00 O
941
+ HETATM 939 H1 HOH B 312 4.002 -10.688 -2.086 1.00 0.00 H
942
+ HETATM 940 H2 HOH B 312 4.561 -9.385 -1.557 1.00 0.00 H
943
+ HETATM 941 O HOH B 313 5.359 -8.756 -0.016 1.00 0.00 O
944
+ HETATM 942 H1 HOH B 313 5.526 -7.826 0.140 1.00 0.00 H
945
+ HETATM 943 H2 HOH B 313 5.199 -9.121 0.854 1.00 0.00 H
946
+ HETATM 944 O HOH B 314 7.833 11.703 -6.015 1.00 0.00 O
947
+ HETATM 945 H1 HOH B 314 7.109 12.192 -6.404 1.00 0.00 H
948
+ HETATM 946 H2 HOH B 314 7.754 11.865 -5.075 1.00 0.00 H
949
+ HETATM 947 O HOH B 315 8.618 -10.294 -4.100 1.00 0.00 O
950
+ HETATM 948 H1 HOH B 315 8.615 -9.745 -3.315 1.00 0.00 H
951
+ HETATM 949 H2 HOH B 315 9.065 -9.765 -4.761 1.00 0.00 H
952
+ HETATM 950 O HOH B 316 9.512 -2.265 7.381 1.00 0.00 O
953
+ HETATM 951 H1 HOH B 316 9.487 -2.086 6.440 1.00 0.00 H
954
+ HETATM 952 H2 HOH B 316 10.392 -2.610 7.536 1.00 0.00 H
955
+ HETATM 953 O HOH B 317 4.113 5.686 4.516 1.00 0.00 O
956
+ HETATM 954 H1 HOH B 317 4.233 5.096 3.772 1.00 0.00 H
957
+ HETATM 955 H2 HOH B 317 4.951 6.139 4.600 1.00 0.00 H
958
+ HETATM 956 O HOH B 318 4.963 7.210 -1.906 1.00 0.00 O
959
+ HETATM 957 H1 HOH B 318 4.075 6.865 -1.812 1.00 0.00 H
960
+ HETATM 958 H2 HOH B 318 5.225 6.959 -2.792 1.00 0.00 H
961
+ HETATM 959 O HOH B 319 7.436 11.142 -3.387 1.00 0.00 O
962
+ HETATM 960 H1 HOH B 319 6.963 10.310 -3.370 1.00 0.00 H
963
+ HETATM 961 H2 HOH B 319 8.350 10.901 -3.236 1.00 0.00 H
964
+ HETATM 962 O HOH B 320 10.548 9.221 4.652 1.00 0.00 O
965
+ HETATM 963 H1 HOH B 320 10.073 9.205 3.821 1.00 0.00 H
966
+ HETATM 964 H2 HOH B 320 11.456 9.035 4.413 1.00 0.00 H
967
+ HETATM 965 O HOH B 321 10.070 10.778 -2.590 1.00 0.00 O
968
+ HETATM 966 H1 HOH B 321 10.018 9.994 -2.043 1.00 0.00 H
969
+ HETATM 967 H2 HOH B 321 10.988 10.825 -2.857 1.00 0.00 H
970
+ HETATM 968 O HOH B 322 9.001 5.272 0.152 1.00 0.00 O
971
+ HETATM 969 H1 HOH B 322 8.191 5.560 0.573 1.00 0.00 H
972
+ HETATM 970 H2 HOH B 322 8.711 4.765 -0.606 1.00 0.00 H
973
+ HETATM 971 O HOH B 323 8.813 8.893 2.068 1.00 0.00 O
974
+ HETATM 972 H1 HOH B 323 7.876 8.976 2.245 1.00 0.00 H
975
+ HETATM 973 H2 HOH B 323 8.860 8.517 1.189 1.00 0.00 H
976
+ HETATM 974 O HOH B 324 10.272 6.907 8.540 1.00 0.00 O
977
+ HETATM 975 H1 HOH B 324 9.805 7.658 8.172 1.00 0.00 H
978
+ HETATM 976 H2 HOH B 324 10.930 7.294 9.118 1.00 0.00 H
979
+ HETATM 977 O HOH B 325 7.217 9.135 -1.248 1.00 0.00 O
980
+ HETATM 978 H1 HOH B 325 6.622 8.467 -1.589 1.00 0.00 H
981
+ HETATM 979 H2 HOH B 325 8.015 8.655 -1.029 1.00 0.00 H
982
+ HETATM 980 O HOH B 326 11.208 5.343 1.674 1.00 0.00 O
983
+ HETATM 981 H1 HOH B 326 11.657 4.529 1.447 1.00 0.00 H
984
+ HETATM 982 H2 HOH B 326 10.457 5.375 1.081 1.00 0.00 H
985
+ HETATM 983 O HOH B 327 -0.701 -8.224 6.627 1.00 0.00 O
986
+ HETATM 984 H1 HOH B 327 -1.438 -8.018 7.203 1.00 0.00 H
987
+ HETATM 985 H2 HOH B 327 0.001 -7.643 6.919 1.00 0.00 H
988
+ HETATM 986 O HOH B 328 -5.362 11.225 8.678 1.00 0.00 O
989
+ HETATM 987 H1 HOH B 328 -5.536 12.037 8.204 1.00 0.00 H
990
+ HETATM 988 H2 HOH B 328 -5.013 10.629 8.015 1.00 0.00 H
991
+ HETATM 989 O HOH B 329 2.965 11.057 -5.803 1.00 0.00 O
992
+ HETATM 990 H1 HOH B 329 3.448 10.875 -6.609 1.00 0.00 H
993
+ HETATM 991 H2 HOH B 329 2.870 10.202 -5.383 1.00 0.00 H
994
+ HETATM 992 O HOH B 330 3.551 -7.841 6.932 1.00 0.00 O
995
+ HETATM 993 H1 HOH B 330 3.585 -7.895 7.887 1.00 0.00 H
996
+ HETATM 994 H2 HOH B 330 2.957 -7.111 6.755 1.00 0.00 H
997
+ HETATM 995 O HOH B 331 9.411 7.860 -0.553 1.00 0.00 O
998
+ HETATM 996 H1 HOH B 331 9.296 6.916 -0.450 1.00 0.00 H
999
+ HETATM 997 H2 HOH B 331 9.916 7.954 -1.360 1.00 0.00 H
1000
+ HETATM 998 O HOH B 332 5.997 8.488 2.501 1.00 0.00 O
1001
+ HETATM 999 H1 HOH B 332 5.794 7.858 1.810 1.00 0.00 H
1002
+ HETATM 1000 H2 HOH B 332 5.375 9.202 2.366 1.00 0.00 H
1003
+ HETATM 1001 O HOH B 333 -12.367 -12.126 -2.695 1.00 0.00 O
1004
+ HETATM 1002 H1 HOH B 333 -12.362 -12.198 -3.650 1.00 0.00 H
1005
+ HETATM 1003 H2 HOH B 333 -11.822 -12.854 -2.397 1.00 0.00 H
1006
+ HETATM 1004 O HOH B 334 5.307 -10.907 -6.824 1.00 0.00 O
1007
+ HETATM 1005 H1 HOH B 334 5.322 -11.097 -5.886 1.00 0.00 H
1008
+ HETATM 1006 H2 HOH B 334 5.500 -11.747 -7.242 1.00 0.00 H
1009
+ HETATM 1007 O HOH B 335 8.789 9.036 -5.636 1.00 0.00 O
1010
+ HETATM 1008 H1 HOH B 335 9.695 9.197 -5.373 1.00 0.00 H
1011
+ HETATM 1009 H2 HOH B 335 8.433 9.906 -5.813 1.00 0.00 H
1012
+ HETATM 1010 O HOH B 336 12.338 5.730 6.691 1.00 0.00 O
1013
+ HETATM 1011 H1 HOH B 336 12.622 4.870 6.999 1.00 0.00 H
1014
+ HETATM 1012 H2 HOH B 336 11.767 6.057 7.386 1.00 0.00 H
1015
+ HETATM 1013 O HOH B 337 -11.945 10.628 -0.453 1.00 0.00 O
1016
+ HETATM 1014 H1 HOH B 337 -12.310 11.033 -1.239 1.00 0.00 H
1017
+ HETATM 1015 H2 HOH B 337 -12.639 10.706 0.202 1.00 0.00 H
1018
+ HETATM 1016 O HOH B 338 5.117 8.340 -5.615 1.00 0.00 O
1019
+ HETATM 1017 H1 HOH B 338 4.919 7.489 -6.007 1.00 0.00 H
1020
+ HETATM 1018 H2 HOH B 338 5.277 8.916 -6.362 1.00 0.00 H
1021
+ HETATM 1019 O HOH B 339 -8.700 -9.765 -7.303 1.00 0.00 O
1022
+ HETATM 1020 H1 HOH B 339 -9.337 -9.307 -7.852 1.00 0.00 H
1023
+ HETATM 1021 H2 HOH B 339 -9.227 -10.351 -6.761 1.00 0.00 H
1024
+ HETATM 1022 O HOH B 340 -9.792 8.756 -8.304 1.00 0.00 O
1025
+ HETATM 1023 H1 HOH B 340 -10.633 9.214 -8.295 1.00 0.00 H
1026
+ HETATM 1024 H2 HOH B 340 -9.606 8.616 -9.233 1.00 0.00 H
1027
+ HETATM 1025 O HOH B 341 11.097 8.041 -2.736 1.00 0.00 O
1028
+ HETATM 1026 H1 HOH B 341 11.959 7.642 -2.617 1.00 0.00 H
1029
+ HETATM 1027 H2 HOH B 341 11.128 8.425 -3.612 1.00 0.00 H
1030
+ HETATM 1028 O HOH B 342 8.523 9.551 8.507 1.00 0.00 O
1031
+ HETATM 1029 H1 HOH B 342 8.145 9.656 9.381 1.00 0.00 H
1032
+ HETATM 1030 H2 HOH B 342 8.961 10.384 8.333 1.00 0.00 H
1033
+ HETATM 1031 O HOH B 343 9.820 -11.802 -8.819 1.00 0.00 O
1034
+ HETATM 1032 H1 HOH B 343 10.353 -12.079 -8.074 1.00 0.00 H
1035
+ HETATM 1033 H2 HOH B 343 10.456 -11.588 -9.502 1.00 0.00 H
1036
+ HETATM 1034 O HOH B 344 -11.627 -6.188 -7.934 1.00 0.00 O
1037
+ HETATM 1035 H1 HOH B 344 -11.298 -5.734 -8.710 1.00 0.00 H
1038
+ HETATM 1036 H2 HOH B 344 -10.883 -6.207 -7.333 1.00 0.00 H
1039
+ TER 1037 HOH B 344
1040
+ CONECT 1 2 3
1041
+ CONECT 2 1
1042
+ CONECT 3 1
1043
+ END
checkpoints/sclj_run-123.model ADDED
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logs/sclj_run-123.log ADDED
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1
+ 2025-04-01 15:32:52.863 INFO: ===========VERIFYING SETTINGS===========
2
+ 2025-04-01 15:32:52.863 INFO: Stage Two is activated as start_stage_two was defined
3
+ 2025-04-01 15:32:52.868 INFO: MACE version: 0.3.12
4
+ 2025-04-01 15:32:52.930 INFO: CUDA version: 12.0, CUDA device: 0
5
+ 2025-04-01 15:32:53.006 INFO: ===========LOADING INPUT DATA===========
6
+ 2025-04-01 15:32:53.011 INFO: Using heads: ['Default']
7
+ 2025-04-01 15:32:53.015 INFO: Using the key specifications to parse data:
8
+ 2025-04-01 15:32:53.021 INFO: Default: KeySpecification(info_keys={'energy': 'REF_energy', 'stress': 'REF_stress', 'virials': 'REF_virials', 'dipole': 'dipole', 'head': 'head'}, arrays_keys={'forces': 'REF_forces', 'charges': 'REF_charges'})
9
+ 2025-04-01 15:32:53.027 INFO: ============= Processing head Default ===========
10
+ 2025-04-01 15:32:53.395 INFO: Training set 1/1 [energy: 1597, stress: 0, virials: 0, dipole components: 0, head: 1597, forces: 1597, charges: 0]
11
+ 2025-04-01 15:32:53.399 INFO: Total Training set [energy: 1597, stress: 0, virials: 0, dipole components: 0, head: 1597, forces: 1597, charges: 0]
12
+ 2025-04-01 15:32:53.405 INFO: No validation set provided, splitting training data instead.
13
+ 2025-04-01 15:32:53.419 INFO: Using random 10% of training set for validation with indices saved in: ./valid_indices_123.txt
14
+ 2025-04-01 15:32:53.423 INFO: Random Split Training set [energy: 1438, stress: 0, virials: 0, dipole components: 0, head: 1438, forces: 1438, charges: 0]
15
+ 2025-04-01 15:32:53.424 INFO: Random Split Validation set [energy: 159, stress: 0, virials: 0, dipole components: 0, head: 159, forces: 159, charges: 0]
16
+ 2025-04-01 15:32:53.456 INFO: Test set 1/1 [energy: 84, stress: 0, virials: 0, dipole components: 0, head: 84, forces: 84, charges: 0]
17
+ 2025-04-01 15:32:53.457 INFO: Total Test set [energy: 84, stress: 0, virials: 0, dipole components: 0, head: 84, forces: 84, charges: 0]
18
+ 2025-04-01 15:32:53.466 INFO: Total number of configurations: train=1438, valid=159, tests=[water_Default: 84],
19
+ 2025-04-01 15:32:53.475 INFO: Atomic Numbers used: [1, 8]
20
+ 2025-04-01 15:32:53.477 INFO: Isolated Atomic Energies (E0s) not in training file, using command line argument
21
+ 2025-04-01 15:32:53.482 INFO: Atomic Energies used (z: eV) for head Default: {1: -13.571964772646918, 8: -2043.933693071156}
22
+ 2025-04-01 15:32:53.487 INFO: Processing datasets for head 'Default'
23
+ 2025-04-01 15:32:53.979 INFO: Combining 1 list datasets for head 'Default'
24
+ 2025-04-01 15:32:54.027 INFO: Head 'Default' training dataset size: 1438
25
+ 2025-04-01 15:32:54.028 INFO: Computing average number of neighbors
26
+ 2025-04-01 15:32:54.688 INFO: Average number of neighbors: 21.950067204301074
27
+ 2025-04-01 15:32:54.688 INFO: During training the following quantities will be reported: energy, forces
28
+ 2025-04-01 15:32:54.694 INFO: ===========MODEL DETAILS===========
29
+ 2025-04-01 15:32:55.083 INFO: Building model
30
+ 2025-04-01 15:32:55.083 INFO: Message passing with 128 channels and max_L=1 (128x0e+128x1o)
31
+ 2025-04-01 15:32:55.088 INFO: 2 layers, each with correlation order: 3 (body order: 4) and spherical harmonics up to: l=3
32
+ 2025-04-01 15:32:55.093 INFO: 8 radial and 5 basis functions
33
+ 2025-04-01 15:32:55.098 INFO: Radial cutoff: 6.0 A (total receptive field for each atom: 12.0 A)
34
+ 2025-04-01 15:32:55.102 INFO: Distance transform for radial basis functions: Soft
35
+ 2025-04-01 15:32:55.107 INFO: Hidden irreps: 128x0e+128x1o
36
+ 2025-04-01 15:32:55.998 INFO: Total number of parameters: 655264
37
+ 2025-04-01 15:32:56.003 INFO:
38
+ 2025-04-01 15:32:56.008 INFO: ===========OPTIMIZER INFORMATION===========
39
+ 2025-04-01 15:32:56.013 INFO: Using ADAM as parameter optimizer
40
+ 2025-04-01 15:32:56.018 INFO: Batch size: 32
41
+ 2025-04-01 15:32:56.023 INFO: Using Exponential Moving Average with decay: 0.995
42
+ 2025-04-01 15:32:56.028 INFO: Number of gradient updates: 8538
43
+ 2025-04-01 15:32:56.033 INFO: Learning rate: 0.01, weight decay: 1e-08
44
+ 2025-04-01 15:32:56.037 INFO: WeightedEnergyForcesLoss(energy_weight=40.000, forces_weight=1000.000)
45
+ 2025-04-01 15:32:56.041 INFO: Converting model to CUEQ for accelerated training
46
+ 2025-04-01 15:32:56.116 INFO: Creating new model with cuequivariance settings
47
+ 2025-04-01 15:32:59.512 INFO: Stage Two (after 150 epochs) with loss function: WeightedEnergyForcesLoss(energy_weight=1000.000, forces_weight=10.000), with energy weight : 1000.0, forces weight : 10.0 and learning rate : 0.001
48
+ 2025-04-01 15:32:59.607 WARNING: Cannot find checkpoint with tag 'sclj_run-123' in './checkpoints'
49
+ 2025-04-01 15:32:59.607 INFO: Using gradient clipping with tolerance=1.000
50
+ 2025-04-01 15:32:59.616 INFO:
51
+ 2025-04-01 15:32:59.621 INFO: ===========TRAINING===========
52
+ 2025-04-01 15:32:59.626 INFO: Started training, reporting errors on validation set
53
+ 2025-04-01 15:32:59.630 INFO: Loss metrics on validation set
54
+ 2025-04-01 15:33:02.342 INFO: Initial: head: Default, loss=82.43919067, MAE_E_per_atom= 3123.97 meV, MAE_F= 1216.22 meV / A
55
+ 2025-04-01 15:33:09.042 INFO: Epoch 0: head: Default, loss=3.98359384, MAE_E_per_atom= 421.87 meV, MAE_F= 248.87 meV / A
56
+ 2025-04-01 15:33:13.161 INFO: Epoch 1: head: Default, loss=0.91446460, MAE_E_per_atom= 52.89 meV, MAE_F= 116.25 meV / A
57
+ 2025-04-01 15:33:17.128 INFO: Epoch 2: head: Default, loss=0.88731960, MAE_E_per_atom= 140.19 meV, MAE_F= 108.25 meV / A
58
+ 2025-04-01 15:33:21.151 INFO: Epoch 3: head: Default, loss=0.59099012, MAE_E_per_atom= 51.29 meV, MAE_F= 89.36 meV / A
59
+ 2025-04-01 15:33:25.127 INFO: Epoch 4: head: Default, loss=0.44216147, MAE_E_per_atom= 43.13 meV, MAE_F= 76.16 meV / A
60
+ 2025-04-01 15:33:29.185 INFO: Epoch 5: head: Default, loss=0.32378200, MAE_E_per_atom= 27.55 meV, MAE_F= 64.52 meV / A
61
+ 2025-04-01 15:33:33.330 INFO: Epoch 6: head: Default, loss=0.23300773, MAE_E_per_atom= 19.32 meV, MAE_F= 56.96 meV / A
62
+ 2025-04-01 15:33:37.425 INFO: Epoch 7: head: Default, loss=0.18331928, MAE_E_per_atom= 26.10 meV, MAE_F= 51.08 meV / A
63
+ 2025-04-01 15:33:41.524 INFO: Epoch 8: head: Default, loss=0.18720920, MAE_E_per_atom= 17.28 meV, MAE_F= 52.34 meV / A
64
+ 2025-04-01 15:33:45.347 INFO: Epoch 9: head: Default, loss=0.15178463, MAE_E_per_atom= 3.83 meV, MAE_F= 46.65 meV / A
65
+ 2025-04-01 15:33:49.404 INFO: Epoch 10: head: Default, loss=0.11394281, MAE_E_per_atom= 2.54 meV, MAE_F= 41.60 meV / A
66
+ 2025-04-01 15:33:53.520 INFO: Epoch 11: head: Default, loss=0.09622666, MAE_E_per_atom= 4.50 meV, MAE_F= 37.69 meV / A
67
+ 2025-04-01 15:33:57.634 INFO: Epoch 12: head: Default, loss=0.09367927, MAE_E_per_atom= 3.94 meV, MAE_F= 37.98 meV / A
68
+ 2025-04-01 15:34:01.765 INFO: Epoch 13: head: Default, loss=0.08347969, MAE_E_per_atom= 6.70 meV, MAE_F= 35.75 meV / A
69
+ 2025-04-01 15:34:05.845 INFO: Epoch 14: head: Default, loss=0.07385290, MAE_E_per_atom= 2.76 meV, MAE_F= 33.64 meV / A
70
+ 2025-04-01 15:34:09.864 INFO: Epoch 15: head: Default, loss=0.05939986, MAE_E_per_atom= 2.56 meV, MAE_F= 30.54 meV / A
71
+ 2025-04-01 15:34:13.846 INFO: Epoch 16: head: Default, loss=0.05654306, MAE_E_per_atom= 3.31 meV, MAE_F= 30.18 meV / A
72
+ 2025-04-01 15:34:17.821 INFO: Epoch 17: head: Default, loss=0.05152364, MAE_E_per_atom= 3.60 meV, MAE_F= 28.87 meV / A
73
+ 2025-04-01 15:34:21.838 INFO: Epoch 18: head: Default, loss=0.05131480, MAE_E_per_atom= 3.25 meV, MAE_F= 28.69 meV / A
74
+ 2025-04-01 15:34:25.825 INFO: Epoch 19: head: Default, loss=0.05702625, MAE_E_per_atom= 3.11 meV, MAE_F= 30.62 meV / A
75
+ 2025-04-01 15:34:29.651 INFO: Epoch 20: head: Default, loss=0.07497987, MAE_E_per_atom= 9.30 meV, MAE_F= 36.08 meV / A
76
+ 2025-04-01 15:34:33.508 INFO: Epoch 21: head: Default, loss=0.06030799, MAE_E_per_atom= 8.57 meV, MAE_F= 32.16 meV / A
77
+ 2025-04-01 15:34:37.326 INFO: Epoch 22: head: Default, loss=0.05804152, MAE_E_per_atom= 6.79 meV, MAE_F= 31.80 meV / A
78
+ 2025-04-01 15:34:41.276 INFO: Epoch 23: head: Default, loss=0.05157619, MAE_E_per_atom= 4.75 meV, MAE_F= 29.69 meV / A
79
+ 2025-04-01 15:34:45.084 INFO: Epoch 24: head: Default, loss=0.04341262, MAE_E_per_atom= 4.58 meV, MAE_F= 27.06 meV / A
80
+ 2025-04-01 15:34:49.025 INFO: Epoch 25: head: Default, loss=0.03847446, MAE_E_per_atom= 3.49 meV, MAE_F= 25.41 meV / A
81
+ 2025-04-01 15:34:53.025 INFO: Epoch 26: head: Default, loss=0.03916028, MAE_E_per_atom= 3.28 meV, MAE_F= 25.42 meV / A
82
+ 2025-04-01 15:34:56.887 INFO: Epoch 27: head: Default, loss=0.03554946, MAE_E_per_atom= 3.68 meV, MAE_F= 24.28 meV / A
83
+ 2025-04-01 15:35:00.900 INFO: Epoch 28: head: Default, loss=0.03130589, MAE_E_per_atom= 2.71 meV, MAE_F= 22.75 meV / A
84
+ 2025-04-01 15:35:04.977 INFO: Epoch 29: head: Default, loss=0.02823319, MAE_E_per_atom= 2.49 meV, MAE_F= 21.53 meV / A
85
+ 2025-04-01 15:35:09.002 INFO: Epoch 30: head: Default, loss=0.02571570, MAE_E_per_atom= 2.45 meV, MAE_F= 20.53 meV / A
86
+ 2025-04-01 15:35:13.061 INFO: Epoch 31: head: Default, loss=0.02360241, MAE_E_per_atom= 2.44 meV, MAE_F= 19.67 meV / A
87
+ 2025-04-01 15:35:17.175 INFO: Epoch 32: head: Default, loss=0.02228964, MAE_E_per_atom= 2.28 meV, MAE_F= 19.10 meV / A
88
+ 2025-04-01 15:35:21.232 INFO: Epoch 33: head: Default, loss=0.02387752, MAE_E_per_atom= 2.31 meV, MAE_F= 19.86 meV / A
89
+ 2025-04-01 15:35:25.028 INFO: Epoch 34: head: Default, loss=0.02383925, MAE_E_per_atom= 2.42 meV, MAE_F= 20.02 meV / A
90
+ 2025-04-01 15:35:28.888 INFO: Epoch 35: head: Default, loss=0.02216856, MAE_E_per_atom= 2.56 meV, MAE_F= 19.21 meV / A
91
+ 2025-04-01 15:35:32.974 INFO: Epoch 36: head: Default, loss=0.02071910, MAE_E_per_atom= 2.50 meV, MAE_F= 18.51 meV / A
92
+ 2025-04-01 15:35:37.096 INFO: Epoch 37: head: Default, loss=0.01935589, MAE_E_per_atom= 2.41 meV, MAE_F= 17.84 meV / A
93
+ 2025-04-01 15:35:41.161 INFO: Epoch 38: head: Default, loss=0.01890992, MAE_E_per_atom= 2.45 meV, MAE_F= 17.71 meV / A
94
+ 2025-04-01 15:35:45.169 INFO: Epoch 39: head: Default, loss=0.02127946, MAE_E_per_atom= 1.84 meV, MAE_F= 18.98 meV / A
95
+ 2025-04-01 15:35:49.185 INFO: Epoch 40: head: Default, loss=0.02942620, MAE_E_per_atom= 10.32 meV, MAE_F= 23.27 meV / A
96
+ 2025-04-01 15:35:53.012 INFO: Epoch 41: head: Default, loss=0.03543866, MAE_E_per_atom= 10.09 meV, MAE_F= 26.21 meV / A
97
+ 2025-04-01 15:35:56.846 INFO: Epoch 42: head: Default, loss=0.03261934, MAE_E_per_atom= 7.62 meV, MAE_F= 25.10 meV / A
98
+ 2025-04-01 15:36:00.708 INFO: Epoch 43: head: Default, loss=0.02804225, MAE_E_per_atom= 6.14 meV, MAE_F= 23.06 meV / A
99
+ 2025-04-01 15:36:04.615 INFO: Epoch 44: head: Default, loss=0.02580329, MAE_E_per_atom= 4.53 meV, MAE_F= 21.93 meV / A
100
+ 2025-04-01 15:36:08.434 INFO: Epoch 45: head: Default, loss=0.02297968, MAE_E_per_atom= 4.20 meV, MAE_F= 20.61 meV / A
101
+ 2025-04-01 15:36:12.286 INFO: Epoch 46: head: Default, loss=0.02080531, MAE_E_per_atom= 3.77 meV, MAE_F= 19.51 meV / A
102
+ 2025-04-01 15:36:16.180 INFO: Epoch 47: head: Default, loss=0.01847509, MAE_E_per_atom= 3.43 meV, MAE_F= 18.24 meV / A
103
+ 2025-04-01 15:36:20.358 INFO: Epoch 48: head: Default, loss=0.01669269, MAE_E_per_atom= 3.15 meV, MAE_F= 17.21 meV / A
104
+ 2025-04-01 15:36:24.516 INFO: Epoch 49: head: Default, loss=0.01525843, MAE_E_per_atom= 2.85 meV, MAE_F= 16.33 meV / A
105
+ 2025-04-01 15:36:28.541 INFO: Epoch 50: head: Default, loss=0.01413351, MAE_E_per_atom= 2.53 meV, MAE_F= 15.60 meV / A
106
+ 2025-04-01 15:36:32.569 INFO: Epoch 51: head: Default, loss=0.01318518, MAE_E_per_atom= 2.31 meV, MAE_F= 14.98 meV / A
107
+ 2025-04-01 15:36:36.730 INFO: Epoch 52: head: Default, loss=0.01233420, MAE_E_per_atom= 2.05 meV, MAE_F= 14.40 meV / A
108
+ 2025-04-01 15:36:40.791 INFO: Epoch 53: head: Default, loss=0.01178682, MAE_E_per_atom= 2.04 meV, MAE_F= 14.07 meV / A
109
+ 2025-04-01 15:36:44.894 INFO: Epoch 54: head: Default, loss=0.01179577, MAE_E_per_atom= 2.14 meV, MAE_F= 14.10 meV / A
110
+ 2025-04-01 15:36:48.831 INFO: Epoch 55: head: Default, loss=0.01176971, MAE_E_per_atom= 2.17 meV, MAE_F= 14.13 meV / A
111
+ 2025-04-01 15:36:52.929 INFO: Epoch 56: head: Default, loss=0.01166472, MAE_E_per_atom= 2.68 meV, MAE_F= 14.01 meV / A
112
+ 2025-04-01 15:36:57.001 INFO: Epoch 57: head: Default, loss=0.01115928, MAE_E_per_atom= 2.07 meV, MAE_F= 13.57 meV / A
113
+ 2025-04-01 15:37:01.102 INFO: Epoch 58: head: Default, loss=0.01093740, MAE_E_per_atom= 2.03 meV, MAE_F= 13.38 meV / A
114
+ 2025-04-01 15:37:05.230 INFO: Epoch 59: head: Default, loss=0.01072775, MAE_E_per_atom= 1.98 meV, MAE_F= 13.21 meV / A
115
+ 2025-04-01 15:37:09.368 INFO: Epoch 60: head: Default, loss=0.01054466, MAE_E_per_atom= 1.84 meV, MAE_F= 13.05 meV / A
116
+ 2025-04-01 15:37:13.681 INFO: Epoch 61: head: Default, loss=0.01108318, MAE_E_per_atom= 2.69 meV, MAE_F= 13.63 meV / A
117
+ 2025-04-01 15:37:17.662 INFO: Epoch 62: head: Default, loss=0.01382320, MAE_E_per_atom= 5.87 meV, MAE_F= 15.78 meV / A
118
+ 2025-04-01 15:37:21.577 INFO: Epoch 63: head: Default, loss=0.01291348, MAE_E_per_atom= 5.33 meV, MAE_F= 15.15 meV / A
119
+ 2025-04-01 15:37:25.496 INFO: Epoch 64: head: Default, loss=0.01286818, MAE_E_per_atom= 4.49 meV, MAE_F= 15.11 meV / A
120
+ 2025-04-01 15:37:29.387 INFO: Epoch 65: head: Default, loss=0.01207531, MAE_E_per_atom= 3.04 meV, MAE_F= 14.40 meV / A
121
+ 2025-04-01 15:37:33.273 INFO: Epoch 66: head: Default, loss=0.01139518, MAE_E_per_atom= 2.41 meV, MAE_F= 13.86 meV / A
122
+ 2025-04-01 15:37:37.309 INFO: Epoch 67: head: Default, loss=0.01100926, MAE_E_per_atom= 2.05 meV, MAE_F= 13.62 meV / A
123
+ 2025-04-01 15:37:41.230 INFO: Epoch 68: head: Default, loss=0.01044727, MAE_E_per_atom= 2.05 meV, MAE_F= 13.22 meV / A
124
+ 2025-04-01 15:37:45.316 INFO: Epoch 69: head: Default, loss=0.00993867, MAE_E_per_atom= 1.94 meV, MAE_F= 12.84 meV / A
125
+ 2025-04-01 15:37:49.433 INFO: Epoch 70: head: Default, loss=0.00951331, MAE_E_per_atom= 1.92 meV, MAE_F= 12.53 meV / A
126
+ 2025-04-01 15:37:53.496 INFO: Epoch 71: head: Default, loss=0.00921891, MAE_E_per_atom= 1.70 meV, MAE_F= 12.30 meV / A
127
+ 2025-04-01 15:37:57.584 INFO: Epoch 72: head: Default, loss=0.00925381, MAE_E_per_atom= 1.91 meV, MAE_F= 12.32 meV / A
128
+ 2025-04-01 15:38:01.516 INFO: Epoch 73: head: Default, loss=0.00907289, MAE_E_per_atom= 2.14 meV, MAE_F= 12.17 meV / A
129
+ 2025-04-01 15:38:05.740 INFO: Epoch 74: head: Default, loss=0.00899176, MAE_E_per_atom= 1.95 meV, MAE_F= 12.17 meV / A
130
+ 2025-04-01 15:38:09.845 INFO: Epoch 75: head: Default, loss=0.00873402, MAE_E_per_atom= 1.68 meV, MAE_F= 12.01 meV / A
131
+ 2025-04-01 15:38:13.982 INFO: Epoch 76: head: Default, loss=0.00850874, MAE_E_per_atom= 1.52 meV, MAE_F= 11.85 meV / A
132
+ 2025-04-01 15:38:18.053 INFO: Epoch 77: head: Default, loss=0.00833251, MAE_E_per_atom= 1.53 meV, MAE_F= 11.73 meV / A
133
+ 2025-04-01 15:38:22.108 INFO: Epoch 78: head: Default, loss=0.00880104, MAE_E_per_atom= 2.22 meV, MAE_F= 12.24 meV / A
134
+ 2025-04-01 15:38:26.006 INFO: Epoch 79: head: Default, loss=0.00835603, MAE_E_per_atom= 2.15 meV, MAE_F= 11.84 meV / A
135
+ 2025-04-01 15:38:29.825 INFO: Epoch 80: head: Default, loss=0.00801500, MAE_E_per_atom= 1.98 meV, MAE_F= 11.54 meV / A
136
+ 2025-04-01 15:38:33.848 INFO: Epoch 81: head: Default, loss=0.00770905, MAE_E_per_atom= 1.85 meV, MAE_F= 11.27 meV / A
137
+ 2025-04-01 15:38:37.963 INFO: Epoch 82: head: Default, loss=0.00740804, MAE_E_per_atom= 1.54 meV, MAE_F= 10.99 meV / A
138
+ 2025-04-01 15:38:41.992 INFO: Epoch 83: head: Default, loss=0.00726272, MAE_E_per_atom= 1.56 meV, MAE_F= 10.87 meV / A
139
+ 2025-04-01 15:38:46.048 INFO: Epoch 84: head: Default, loss=0.00712311, MAE_E_per_atom= 1.50 meV, MAE_F= 10.74 meV / A
140
+ 2025-04-01 15:38:50.007 INFO: Epoch 85: head: Default, loss=0.00702268, MAE_E_per_atom= 1.49 meV, MAE_F= 10.65 meV / A
141
+ 2025-04-01 15:38:53.988 INFO: Epoch 86: head: Default, loss=0.00696779, MAE_E_per_atom= 1.62 meV, MAE_F= 10.63 meV / A
142
+ 2025-04-01 15:38:57.990 INFO: Epoch 87: head: Default, loss=0.00696552, MAE_E_per_atom= 1.27 meV, MAE_F= 10.67 meV / A
143
+ 2025-04-01 15:39:02.091 INFO: Epoch 88: head: Default, loss=0.00683791, MAE_E_per_atom= 1.10 meV, MAE_F= 10.52 meV / A
144
+ 2025-04-01 15:39:06.140 INFO: Epoch 89: head: Default, loss=0.00680779, MAE_E_per_atom= 1.12 meV, MAE_F= 10.47 meV / A
145
+ 2025-04-01 15:39:10.189 INFO: Epoch 90: head: Default, loss=0.00679436, MAE_E_per_atom= 1.16 meV, MAE_F= 10.48 meV / A
146
+ 2025-04-01 15:39:14.369 INFO: Epoch 91: head: Default, loss=0.00687444, MAE_E_per_atom= 1.16 meV, MAE_F= 10.52 meV / A
147
+ 2025-04-01 15:39:18.328 INFO: Epoch 92: head: Default, loss=0.00703259, MAE_E_per_atom= 1.18 meV, MAE_F= 10.64 meV / A
148
+ 2025-04-01 15:39:22.221 INFO: Epoch 93: head: Default, loss=0.00694917, MAE_E_per_atom= 1.23 meV, MAE_F= 10.57 meV / A
149
+ 2025-04-01 15:39:26.070 INFO: Epoch 94: head: Default, loss=0.00685428, MAE_E_per_atom= 1.25 meV, MAE_F= 10.46 meV / A
150
+ 2025-04-01 15:39:29.859 INFO: Epoch 95: head: Default, loss=0.00676641, MAE_E_per_atom= 1.27 meV, MAE_F= 10.38 meV / A
151
+ 2025-04-01 15:39:33.882 INFO: Epoch 96: head: Default, loss=0.00671514, MAE_E_per_atom= 1.25 meV, MAE_F= 10.33 meV / A
152
+ 2025-04-01 15:39:37.965 INFO: Epoch 97: head: Default, loss=0.00669981, MAE_E_per_atom= 1.18 meV, MAE_F= 10.31 meV / A
153
+ 2025-04-01 15:39:42.021 INFO: Epoch 98: head: Default, loss=0.00661949, MAE_E_per_atom= 1.16 meV, MAE_F= 10.24 meV / A
154
+ 2025-04-01 15:39:46.093 INFO: Epoch 99: head: Default, loss=0.00665923, MAE_E_per_atom= 1.07 meV, MAE_F= 10.28 meV / A
155
+ 2025-04-01 15:39:49.987 INFO: Epoch 100: head: Default, loss=0.00671674, MAE_E_per_atom= 1.25 meV, MAE_F= 10.32 meV / A
156
+ 2025-04-01 15:39:53.877 INFO: Epoch 101: head: Default, loss=0.00667621, MAE_E_per_atom= 1.31 meV, MAE_F= 10.32 meV / A
157
+ 2025-04-01 15:39:57.695 INFO: Epoch 102: head: Default, loss=0.00662323, MAE_E_per_atom= 1.54 meV, MAE_F= 10.31 meV / A
158
+ 2025-04-01 15:40:01.570 INFO: Epoch 103: head: Default, loss=0.00660749, MAE_E_per_atom= 1.41 meV, MAE_F= 10.29 meV / A
159
+ 2025-04-01 15:40:05.658 INFO: Epoch 104: head: Default, loss=0.00650942, MAE_E_per_atom= 1.29 meV, MAE_F= 10.20 meV / A
160
+ 2025-04-01 15:40:09.635 INFO: Epoch 105: head: Default, loss=0.00639287, MAE_E_per_atom= 1.28 meV, MAE_F= 10.10 meV / A
161
+ 2025-04-01 15:40:13.739 INFO: Epoch 106: head: Default, loss=0.00625316, MAE_E_per_atom= 1.25 meV, MAE_F= 9.98 meV / A
162
+ 2025-04-01 15:40:17.711 INFO: Epoch 107: head: Default, loss=0.00632715, MAE_E_per_atom= 1.12 meV, MAE_F= 10.01 meV / A
163
+ 2025-04-01 15:40:21.560 INFO: Epoch 108: head: Default, loss=0.00633907, MAE_E_per_atom= 1.17 meV, MAE_F= 10.03 meV / A
164
+ 2025-04-01 15:40:25.384 INFO: Epoch 109: head: Default, loss=0.00622870, MAE_E_per_atom= 1.17 meV, MAE_F= 9.95 meV / A
165
+ 2025-04-01 15:40:29.361 INFO: Epoch 110: head: Default, loss=0.00686866, MAE_E_per_atom= 1.16 meV, MAE_F= 10.54 meV / A
166
+ 2025-04-01 15:40:33.250 INFO: Epoch 111: head: Default, loss=0.00700640, MAE_E_per_atom= 1.22 meV, MAE_F= 10.71 meV / A
167
+ 2025-04-01 15:40:37.203 INFO: Epoch 112: head: Default, loss=0.00700763, MAE_E_per_atom= 1.26 meV, MAE_F= 10.67 meV / A
168
+ 2025-04-01 15:40:41.054 INFO: Epoch 113: head: Default, loss=0.00681035, MAE_E_per_atom= 1.16 meV, MAE_F= 10.48 meV / A
169
+ 2025-04-01 15:40:44.897 INFO: Epoch 114: head: Default, loss=0.00664788, MAE_E_per_atom= 1.12 meV, MAE_F= 10.39 meV / A
170
+ 2025-04-01 15:40:48.778 INFO: Epoch 115: head: Default, loss=0.00673677, MAE_E_per_atom= 1.76 meV, MAE_F= 10.46 meV / A
171
+ 2025-04-01 15:40:52.672 INFO: Epoch 116: head: Default, loss=0.00652712, MAE_E_per_atom= 1.64 meV, MAE_F= 10.28 meV / A
172
+ 2025-04-01 15:40:56.548 INFO: Epoch 117: head: Default, loss=0.00630058, MAE_E_per_atom= 1.50 meV, MAE_F= 10.06 meV / A
173
+ 2025-04-01 15:41:00.453 INFO: Epoch 118: head: Default, loss=0.00608465, MAE_E_per_atom= 1.37 meV, MAE_F= 9.86 meV / A
174
+ 2025-04-01 15:41:04.562 INFO: Epoch 119: head: Default, loss=0.00591963, MAE_E_per_atom= 1.28 meV, MAE_F= 9.70 meV / A
175
+ 2025-04-01 15:41:08.626 INFO: Epoch 120: head: Default, loss=0.00575785, MAE_E_per_atom= 1.17 meV, MAE_F= 9.56 meV / A
176
+ 2025-04-01 15:41:12.671 INFO: Epoch 121: head: Default, loss=0.00563189, MAE_E_per_atom= 1.12 meV, MAE_F= 9.45 meV / A
177
+ 2025-04-01 15:41:16.781 INFO: Epoch 122: head: Default, loss=0.00551040, MAE_E_per_atom= 1.05 meV, MAE_F= 9.33 meV / A
178
+ 2025-04-01 15:41:20.894 INFO: Epoch 123: head: Default, loss=0.00539453, MAE_E_per_atom= 0.99 meV, MAE_F= 9.23 meV / A
179
+ 2025-04-01 15:41:24.974 INFO: Epoch 124: head: Default, loss=0.00530019, MAE_E_per_atom= 0.95 meV, MAE_F= 9.14 meV / A
180
+ 2025-04-01 15:41:28.961 INFO: Epoch 125: head: Default, loss=0.00521162, MAE_E_per_atom= 0.91 meV, MAE_F= 9.07 meV / A
181
+ 2025-04-01 15:41:33.139 INFO: Epoch 126: head: Default, loss=0.00512902, MAE_E_per_atom= 0.85 meV, MAE_F= 8.99 meV / A
182
+ 2025-04-01 15:41:37.427 INFO: Epoch 127: head: Default, loss=0.00505868, MAE_E_per_atom= 0.82 meV, MAE_F= 8.92 meV / A
183
+ 2025-04-01 15:41:41.563 INFO: Epoch 128: head: Default, loss=0.00500472, MAE_E_per_atom= 0.81 meV, MAE_F= 8.87 meV / A
184
+ 2025-04-01 15:41:45.702 INFO: Epoch 129: head: Default, loss=0.00493719, MAE_E_per_atom= 0.84 meV, MAE_F= 8.81 meV / A
185
+ 2025-04-01 15:41:49.674 INFO: Epoch 130: head: Default, loss=0.00495950, MAE_E_per_atom= 0.73 meV, MAE_F= 8.82 meV / A
186
+ 2025-04-01 15:41:53.501 INFO: Epoch 131: head: Default, loss=0.00494389, MAE_E_per_atom= 0.76 meV, MAE_F= 8.81 meV / A
187
+ 2025-04-01 15:41:57.260 INFO: Epoch 132: head: Default, loss=0.00490697, MAE_E_per_atom= 0.74 meV, MAE_F= 8.78 meV / A
188
+ 2025-04-01 15:42:01.364 INFO: Epoch 133: head: Default, loss=0.00484028, MAE_E_per_atom= 0.74 meV, MAE_F= 8.72 meV / A
189
+ 2025-04-01 15:42:05.396 INFO: Epoch 134: head: Default, loss=0.00479899, MAE_E_per_atom= 0.72 meV, MAE_F= 8.68 meV / A
190
+ 2025-04-01 15:42:09.470 INFO: Epoch 135: head: Default, loss=0.00474078, MAE_E_per_atom= 0.70 meV, MAE_F= 8.63 meV / A
191
+ 2025-04-01 15:42:13.629 INFO: Epoch 136: head: Default, loss=0.00469344, MAE_E_per_atom= 0.68 meV, MAE_F= 8.58 meV / A
192
+ 2025-04-01 15:42:17.711 INFO: Epoch 137: head: Default, loss=0.00465508, MAE_E_per_atom= 0.67 meV, MAE_F= 8.55 meV / A
193
+ 2025-04-01 15:42:21.720 INFO: Epoch 138: head: Default, loss=0.00459660, MAE_E_per_atom= 0.65 meV, MAE_F= 8.49 meV / A
194
+ 2025-04-01 15:42:25.869 INFO: Epoch 139: head: Default, loss=0.00454637, MAE_E_per_atom= 0.63 meV, MAE_F= 8.45 meV / A
195
+ 2025-04-01 15:42:29.935 INFO: Epoch 140: head: Default, loss=0.00451394, MAE_E_per_atom= 0.61 meV, MAE_F= 8.41 meV / A
196
+ 2025-04-01 15:42:34.010 INFO: Epoch 141: head: Default, loss=0.00448405, MAE_E_per_atom= 0.64 meV, MAE_F= 8.38 meV / A
197
+ 2025-04-01 15:42:38.259 INFO: Epoch 142: head: Default, loss=0.00446828, MAE_E_per_atom= 0.72 meV, MAE_F= 8.36 meV / A
198
+ 2025-04-01 15:42:42.376 INFO: Epoch 143: head: Default, loss=0.00446409, MAE_E_per_atom= 0.75 meV, MAE_F= 8.35 meV / A
199
+ 2025-04-01 15:42:46.649 INFO: Epoch 144: head: Default, loss=0.00443914, MAE_E_per_atom= 0.78 meV, MAE_F= 8.32 meV / A
200
+ 2025-04-01 15:42:50.736 INFO: Epoch 145: head: Default, loss=0.00443211, MAE_E_per_atom= 0.75 meV, MAE_F= 8.31 meV / A
201
+ 2025-04-01 15:42:54.761 INFO: Epoch 146: head: Default, loss=0.00442602, MAE_E_per_atom= 0.77 meV, MAE_F= 8.30 meV / A
202
+ 2025-04-01 15:42:58.861 INFO: Epoch 147: head: Default, loss=0.00439665, MAE_E_per_atom= 0.75 meV, MAE_F= 8.28 meV / A
203
+ 2025-04-01 15:43:02.950 INFO: Epoch 148: head: Default, loss=0.00435993, MAE_E_per_atom= 0.71 meV, MAE_F= 8.24 meV / A
204
+ 2025-04-01 15:43:07.117 INFO: Epoch 149: head: Default, loss=0.00434876, MAE_E_per_atom= 0.59 meV, MAE_F= 8.23 meV / A
205
+ 2025-04-01 15:43:07.269 INFO: Changing loss based on Stage Two Weights
206
+ 2025-04-01 15:43:11.176 INFO: Epoch 150: head: Default, loss=0.00006290, MAE_E_per_atom= 0.55 meV, MAE_F= 8.31 meV / A
207
+ 2025-04-01 15:43:15.299 INFO: Epoch 151: head: Default, loss=0.00005939, MAE_E_per_atom= 0.44 meV, MAE_F= 8.35 meV / A
208
+ 2025-04-01 15:43:19.400 INFO: Epoch 152: head: Default, loss=0.00005945, MAE_E_per_atom= 0.45 meV, MAE_F= 8.37 meV / A
209
+ 2025-04-01 15:43:23.293 INFO: Epoch 153: head: Default, loss=0.00006519, MAE_E_per_atom= 0.71 meV, MAE_F= 8.38 meV / A
210
+ 2025-04-01 15:43:27.147 INFO: Epoch 154: head: Default, loss=0.00005745, MAE_E_per_atom= 0.52 meV, MAE_F= 8.40 meV / A
211
+ 2025-04-01 15:43:31.221 INFO: Epoch 155: head: Default, loss=0.00005598, MAE_E_per_atom= 0.48 meV, MAE_F= 8.41 meV / A
212
+ 2025-04-01 15:43:35.362 INFO: Epoch 156: head: Default, loss=0.00005248, MAE_E_per_atom= 0.36 meV, MAE_F= 8.41 meV / A
213
+ 2025-04-01 15:43:39.513 INFO: Epoch 157: head: Default, loss=0.00005173, MAE_E_per_atom= 0.33 meV, MAE_F= 8.41 meV / A
214
+ 2025-04-01 15:43:43.563 INFO: Epoch 158: head: Default, loss=0.00005699, MAE_E_per_atom= 0.52 meV, MAE_F= 8.42 meV / A
215
+ 2025-04-01 15:43:47.490 INFO: Epoch 159: head: Default, loss=0.00008530, MAE_E_per_atom= 1.06 meV, MAE_F= 8.43 meV / A
216
+ 2025-04-01 15:43:51.431 INFO: Epoch 160: head: Default, loss=0.00008382, MAE_E_per_atom= 1.04 meV, MAE_F= 8.43 meV / A
217
+ 2025-04-01 15:43:55.369 INFO: Epoch 161: head: Default, loss=0.00007433, MAE_E_per_atom= 0.89 meV, MAE_F= 8.43 meV / A
218
+ 2025-04-01 15:43:59.246 INFO: Epoch 162: head: Default, loss=0.00006456, MAE_E_per_atom= 0.71 meV, MAE_F= 8.42 meV / A
219
+ 2025-04-01 15:44:03.117 INFO: Epoch 163: head: Default, loss=0.00006209, MAE_E_per_atom= 0.66 meV, MAE_F= 8.41 meV / A
220
+ 2025-04-01 15:44:07.023 INFO: Epoch 164: head: Default, loss=0.00005716, MAE_E_per_atom= 0.54 meV, MAE_F= 8.40 meV / A
221
+ 2025-04-01 15:44:10.887 INFO: Epoch 165: head: Default, loss=0.00005284, MAE_E_per_atom= 0.41 meV, MAE_F= 8.38 meV / A
222
+ 2025-04-01 15:44:14.842 INFO: Epoch 166: head: Default, loss=0.00005072, MAE_E_per_atom= 0.33 meV, MAE_F= 8.37 meV / A
223
+ 2025-04-01 15:44:19.051 INFO: Epoch 167: head: Default, loss=0.00004934, MAE_E_per_atom= 0.26 meV, MAE_F= 8.37 meV / A
224
+ 2025-04-01 15:44:23.264 INFO: Epoch 168: head: Default, loss=0.00004930, MAE_E_per_atom= 0.27 meV, MAE_F= 8.36 meV / A
225
+ 2025-04-01 15:44:27.391 INFO: Epoch 169: head: Default, loss=0.00004935, MAE_E_per_atom= 0.28 meV, MAE_F= 8.35 meV / A
226
+ 2025-04-01 15:44:31.257 INFO: Epoch 170: head: Default, loss=0.00004906, MAE_E_per_atom= 0.26 meV, MAE_F= 8.36 meV / A
227
+ 2025-04-01 15:44:35.336 INFO: Epoch 171: head: Default, loss=0.00004906, MAE_E_per_atom= 0.26 meV, MAE_F= 8.35 meV / A
228
+ 2025-04-01 15:44:39.480 INFO: Epoch 172: head: Default, loss=0.00005020, MAE_E_per_atom= 0.33 meV, MAE_F= 8.35 meV / A
229
+ 2025-04-01 15:44:43.436 INFO: Epoch 173: head: Default, loss=0.00005310, MAE_E_per_atom= 0.44 meV, MAE_F= 8.34 meV / A
230
+ 2025-04-01 15:44:47.307 INFO: Epoch 174: head: Default, loss=0.00006018, MAE_E_per_atom= 0.64 meV, MAE_F= 8.33 meV / A
231
+ 2025-04-01 15:44:51.249 INFO: Epoch 175: head: Default, loss=0.00006366, MAE_E_per_atom= 0.72 meV, MAE_F= 8.32 meV / A
232
+ 2025-04-01 15:44:55.191 INFO: Epoch 176: head: Default, loss=0.00006718, MAE_E_per_atom= 0.79 meV, MAE_F= 8.31 meV / A
233
+ 2025-04-01 15:44:59.220 INFO: Epoch 177: head: Default, loss=0.00007199, MAE_E_per_atom= 0.88 meV, MAE_F= 8.31 meV / A
234
+ 2025-04-01 15:45:03.165 INFO: Epoch 178: head: Default, loss=0.00007824, MAE_E_per_atom= 0.98 meV, MAE_F= 8.30 meV / A
235
+ 2025-04-01 15:45:07.047 INFO: Epoch 179: head: Default, loss=0.00007980, MAE_E_per_atom= 1.00 meV, MAE_F= 8.30 meV / A
236
+ 2025-04-01 15:45:10.925 INFO: Epoch 180: head: Default, loss=0.00007957, MAE_E_per_atom= 1.00 meV, MAE_F= 8.29 meV / A
237
+ 2025-04-01 15:45:14.836 INFO: Epoch 181: head: Default, loss=0.00007945, MAE_E_per_atom= 1.00 meV, MAE_F= 8.29 meV / A
238
+ 2025-04-01 15:45:18.795 INFO: Epoch 182: head: Default, loss=0.00008309, MAE_E_per_atom= 1.06 meV, MAE_F= 8.29 meV / A
239
+ 2025-04-01 15:45:22.700 INFO: Epoch 183: head: Default, loss=0.00007986, MAE_E_per_atom= 1.01 meV, MAE_F= 8.28 meV / A
240
+ 2025-04-01 15:45:26.646 INFO: Epoch 184: head: Default, loss=0.00005734, MAE_E_per_atom= 0.58 meV, MAE_F= 8.27 meV / A
241
+ 2025-04-01 15:45:30.538 INFO: Epoch 185: head: Default, loss=0.00004963, MAE_E_per_atom= 0.33 meV, MAE_F= 8.27 meV / A
242
+ 2025-04-01 15:45:34.408 INFO: Epoch 186: head: Default, loss=0.00004804, MAE_E_per_atom= 0.25 meV, MAE_F= 8.27 meV / A
243
+ 2025-04-01 15:45:38.604 INFO: Epoch 187: head: Default, loss=0.00004818, MAE_E_per_atom= 0.27 meV, MAE_F= 8.27 meV / A
244
+ 2025-04-01 15:45:42.639 INFO: Epoch 188: head: Default, loss=0.00004827, MAE_E_per_atom= 0.27 meV, MAE_F= 8.27 meV / A
245
+ 2025-04-01 15:45:46.556 INFO: Epoch 189: head: Default, loss=0.00004807, MAE_E_per_atom= 0.26 meV, MAE_F= 8.27 meV / A
246
+ 2025-04-01 15:45:46.556 INFO: Training complete
247
+ 2025-04-01 15:45:46.561 INFO:
248
+ 2025-04-01 15:45:46.565 INFO: ===========RESULTS===========
249
+ 2025-04-01 15:45:46.594 INFO: Loading checkpoint: ./checkpoints/sclj_run-123_epoch-149.pt
250
+ 2025-04-01 15:45:46.624 INFO: Loaded Stage one model from epoch 149 for evaluation
251
+ 2025-04-01 15:45:46.624 INFO: Saving model to checkpoints/sclj_run-123.model
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+ 2025-04-01 15:45:46.794 INFO: Creating new model without CuEq settings
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+ 2025-04-01 15:45:47.805 INFO: Compiling model, saving metadata to sclj_compiled.model
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+ 2025-04-01 15:45:48.408 INFO: Computing metrics for training, validation, and test sets
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+ 2025-04-01 15:45:48.408 INFO: Skipping evaluation for heads: ['pt_head']
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+ 2025-04-01 15:45:48.413 INFO: Loading checkpoint: ./checkpoints/sclj_run-123_epoch-186_swa.pt
257
+ 2025-04-01 15:45:48.487 INFO: Loaded Stage two model from epoch 186 for evaluation
258
+ 2025-04-01 15:45:48.487 INFO: Saving model to checkpoints/sclj_run-123_stagetwo.model
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+ 2025-04-01 15:45:48.651 INFO: Creating new model without CuEq settings
260
+ 2025-04-01 15:45:49.778 INFO: Compiling model, saving metadata sclj_stagetwo_compiled.model
261
+ 2025-04-01 15:45:50.354 INFO: Computing metrics for training, validation, and test sets
262
+ 2025-04-01 15:45:50.355 INFO: Skipping evaluation for heads: ['pt_head']
263
+ 2025-04-01 15:45:50.359 INFO: Done
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+ #!/bin/bash
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+ #CFG --machine_type a3-highgpu-8g
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+ #CFG --zone us-central1-a
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+ #CFG --image_name jhm-macetools-openmm-2025-03-15
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+ #CFG --user jhm
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+ #CFG --project_id angstrom-genmd
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+ #CFG --name ajc-testing
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+ #CFG --provision SPOT
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+ #CFG --restartable True
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+ #CFG --efs_id 10.50.93.218:/ajc_test
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+ source ~/.bashrc
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+
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+ source ~/efs/test/ajc_testing/miniconda3/bin/activate macetools-openmm
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+ which python
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+
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+
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+ mace_run_train\
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+ --name="sclj" \
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+ --train_file="../water_data/train_water.xyz" \
20
+ --test_file="../water_data/test_water.xyz" \
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+ --enable_cueq="True" \
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+ --r_max=6.0 \
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+ --model="MACE" \
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+ --interaction_first="RealAgnosticDensityInteractionBlock" \
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+ --interaction="RealAgnosticDensityResidualInteractionBlock" \
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+ --scaling="rms_forces_scaling" \
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+ --E0s="{1: -13.571964772646918,8: -2043.933693071156}" \
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+ --num_workers=12 \
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+ --num_interactions=2 \
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+ --num_channels=128\
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+ --max_L=1 \
32
+ --correlation=3 \
33
+ --forces_weight=1000 \
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+ --energy_weight=40 \
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+ --weight_decay=1e-8 \
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+ --ema \
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+ --ema_decay=0.995 \
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+ --scheduler_patience=5 \
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+ --clip_grad=1.0 \
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+ --pair_repulsion="SCLJ" \
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+ --distance_transform="Soft" \
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+ --batch_size=32\
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+ --valid_batch_size=32\
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+ --enable_cueq=True \
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+ --max_num_epochs=190\
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+ --patience=50 \
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+ --lr 0.01 \
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+ --swa_lr 1e-3\
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+ --ema \
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+ --swa \
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+ --start_swa=150\
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+ --swa_energy_weight=1000 \
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+ --swa_forces_weight=10 \
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+ --error_table='PerAtomMAE' \
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+ --default_dtype="float64"\
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+ --device='cuda' \
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+ --seed=123 \
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+ --restart_latest \
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+ --save_cpu \
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