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  1. advanced_simulation/methane_minimized.pdb +717 -0
  2. advanced_simulation/methane_molecule_indices.npy +3 -0
advanced_simulation/methane_minimized.pdb ADDED
@@ -0,0 +1,717 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ REMARK 1 CREATED WITH MDTraj 1.11.0, 2026-07-21
2
+ CRYST1 22.000 22.000 22.000 60.00 60.00 90.00 P 1 1
3
+ ATOM 1 C1x UNK X 0 0.894 -0.012 -0.552 1.00 0.00 C
4
+ ATOM 2 H1x UNK X 0 0.546 1.006 -0.754 1.00 0.00 H
5
+ ATOM 3 H2x UNK X 0 0.455 -0.712 -1.272 1.00 0.00 H
6
+ ATOM 4 H3x UNK X 0 0.616 -0.298 0.466 1.00 0.00 H
7
+ ATOM 5 H4x UNK X 0 1.982 -0.038 -0.640 1.00 0.00 H
8
+ TER 6 UNK X 0
9
+ ATOM 7 O HOH 2 2 -7.801 2.308 6.912 1.00 0.00 O
10
+ ATOM 8 H1 HOH 2 2 -7.452 3.181 7.186 1.00 0.00 H
11
+ ATOM 9 H2 HOH 2 2 -7.154 1.686 7.288 1.00 0.00 H
12
+ ATOM 10 O HOH 2 3 8.351 3.882 -4.887 1.00 0.00 O
13
+ ATOM 11 H1 HOH 2 3 8.339 3.563 -3.964 1.00 0.00 H
14
+ ATOM 12 H2 HOH 2 3 7.655 4.567 -4.888 1.00 0.00 H
15
+ ATOM 13 O HOH 2 4 0.836 -0.151 5.441 1.00 0.00 O
16
+ ATOM 14 H1 HOH 2 4 -0.059 -0.504 5.571 1.00 0.00 H
17
+ ATOM 15 H2 HOH 2 4 1.316 -0.936 5.118 1.00 0.00 H
18
+ ATOM 16 O HOH 2 5 -5.568 -3.896 0.686 1.00 0.00 O
19
+ ATOM 17 H1 HOH 2 5 -6.136 -4.685 0.761 1.00 0.00 H
20
+ ATOM 18 H2 HOH 2 5 -6.194 -3.222 0.352 1.00 0.00 H
21
+ ATOM 19 O HOH 2 6 -10.603 3.446 0.963 1.00 0.00 O
22
+ ATOM 20 H1 HOH 2 6 -11.425 3.210 1.432 1.00 0.00 H
23
+ ATOM 21 H2 HOH 2 6 -10.418 2.660 0.422 1.00 0.00 H
24
+ ATOM 22 O HOH 2 7 8.385 8.740 2.152 1.00 0.00 O
25
+ ATOM 23 H1 HOH 2 7 8.154 7.884 2.568 1.00 0.00 H
26
+ ATOM 24 H2 HOH 2 7 7.943 8.670 1.281 1.00 0.00 H
27
+ ATOM 25 O HOH 2 8 -5.605 3.279 1.356 1.00 0.00 O
28
+ ATOM 26 H1 HOH 2 8 -5.503 3.246 2.333 1.00 0.00 H
29
+ ATOM 27 H2 HOH 2 8 -6.449 3.755 1.255 1.00 0.00 H
30
+ ATOM 28 O HOH 2 9 7.958 9.801 -6.960 1.00 0.00 O
31
+ ATOM 29 H1 HOH 2 9 7.644 9.911 -7.867 1.00 0.00 H
32
+ ATOM 30 H2 HOH 2 9 8.684 9.155 -7.070 1.00 0.00 H
33
+ ATOM 31 O HOH 2 10 -1.710 5.614 -1.190 1.00 0.00 O
34
+ ATOM 32 H1 HOH 2 10 -0.926 5.847 -0.654 1.00 0.00 H
35
+ ATOM 33 H2 HOH 2 10 -2.336 5.275 -0.508 1.00 0.00 H
36
+ ATOM 34 O HOH 2 11 -9.103 10.212 -4.063 1.00 0.00 O
37
+ ATOM 35 H1 HOH 2 11 -8.470 10.951 -3.955 1.00 0.00 H
38
+ ATOM 36 H2 HOH 2 11 -8.846 9.606 -3.338 1.00 0.00 H
39
+ ATOM 37 O HOH 2 12 6.326 3.963 2.601 1.00 0.00 O
40
+ ATOM 38 H1 HOH 2 12 5.719 3.647 1.902 1.00 0.00 H
41
+ ATOM 39 H2 HOH 2 12 5.774 3.856 3.398 1.00 0.00 H
42
+ ATOM 40 O HOH 2 13 2.347 4.016 -7.093 1.00 0.00 O
43
+ ATOM 41 H1 HOH 2 13 1.980 3.342 -7.685 1.00 0.00 H
44
+ ATOM 42 H2 HOH 2 13 2.446 4.794 -7.676 1.00 0.00 H
45
+ ATOM 43 O HOH 2 14 -9.507 -3.542 -0.197 1.00 0.00 O
46
+ ATOM 44 H1 HOH 2 14 -9.397 -4.241 -0.872 1.00 0.00 H
47
+ ATOM 45 H2 HOH 2 14 -8.711 -2.990 -0.333 1.00 0.00 H
48
+ ATOM 46 O HOH 2 15 3.906 -8.827 2.368 1.00 0.00 O
49
+ ATOM 47 H1 HOH 2 15 4.419 -8.442 1.635 1.00 0.00 H
50
+ ATOM 48 H2 HOH 2 15 4.183 -9.762 2.349 1.00 0.00 H
51
+ ATOM 49 O HOH 2 16 4.404 3.854 4.659 1.00 0.00 O
52
+ ATOM 50 H1 HOH 2 16 3.723 3.255 5.014 1.00 0.00 H
53
+ ATOM 51 H2 HOH 2 16 3.875 4.481 4.128 1.00 0.00 H
54
+ ATOM 52 O HOH 2 17 -1.542 -4.064 -2.733 1.00 0.00 O
55
+ ATOM 53 H1 HOH 2 17 -1.117 -3.353 -3.242 1.00 0.00 H
56
+ ATOM 54 H2 HOH 2 17 -2.433 -3.721 -2.556 1.00 0.00 H
57
+ ATOM 55 O HOH 2 18 -1.502 -7.950 4.448 1.00 0.00 O
58
+ ATOM 56 H1 HOH 2 18 -1.036 -7.222 3.991 1.00 0.00 H
59
+ ATOM 57 H2 HOH 2 18 -1.972 -7.456 5.145 1.00 0.00 H
60
+ ATOM 58 O HOH 2 19 4.480 2.889 0.945 1.00 0.00 O
61
+ ATOM 59 H1 HOH 2 19 3.664 3.408 0.829 1.00 0.00 H
62
+ ATOM 60 H2 HOH 2 19 4.149 1.991 1.151 1.00 0.00 H
63
+ ATOM 61 O HOH 2 20 -2.832 5.790 5.559 1.00 0.00 O
64
+ ATOM 62 H1 HOH 2 20 -3.402 6.503 5.911 1.00 0.00 H
65
+ ATOM 63 H2 HOH 2 20 -3.316 4.985 5.824 1.00 0.00 H
66
+ ATOM 64 O HOH 2 21 9.678 9.805 6.544 1.00 0.00 O
67
+ ATOM 65 H1 HOH 2 21 10.068 10.316 7.273 1.00 0.00 H
68
+ ATOM 66 H2 HOH 2 21 10.418 9.238 6.267 1.00 0.00 H
69
+ ATOM 67 O HOH 2 22 -6.160 -8.161 5.148 1.00 0.00 O
70
+ ATOM 68 H1 HOH 2 22 -7.102 -7.917 5.112 1.00 0.00 H
71
+ ATOM 69 H2 HOH 2 22 -5.731 -7.285 5.250 1.00 0.00 H
72
+ ATOM 70 O HOH 2 23 0.915 7.856 5.303 1.00 0.00 O
73
+ ATOM 71 H1 HOH 2 23 0.510 8.678 5.597 1.00 0.00 H
74
+ ATOM 72 H2 HOH 2 23 1.871 8.048 5.384 1.00 0.00 H
75
+ ATOM 73 O HOH 2 24 4.421 7.932 0.133 1.00 0.00 O
76
+ ATOM 74 H1 HOH 2 24 4.067 7.927 1.045 1.00 0.00 H
77
+ ATOM 75 H2 HOH 2 24 3.649 8.223 -0.395 1.00 0.00 H
78
+ ATOM 76 O HOH 2 25 -5.396 3.120 -2.317 1.00 0.00 O
79
+ ATOM 77 H1 HOH 2 25 -5.167 2.469 -1.622 1.00 0.00 H
80
+ ATOM 78 H2 HOH 2 25 -6.331 3.311 -2.106 1.00 0.00 H
81
+ ATOM 79 O HOH 2 26 -1.838 -4.044 5.004 1.00 0.00 O
82
+ ATOM 80 H1 HOH 2 26 -2.134 -4.786 5.559 1.00 0.00 H
83
+ ATOM 81 H2 HOH 2 26 -1.398 -4.505 4.270 1.00 0.00 H
84
+ ATOM 82 O HOH 2 27 -4.446 7.653 6.766 1.00 0.00 O
85
+ ATOM 83 H1 HOH 2 27 -4.992 7.478 7.563 1.00 0.00 H
86
+ ATOM 84 H2 HOH 2 27 -3.794 8.311 7.088 1.00 0.00 H
87
+ ATOM 85 O HOH 2 28 1.553 -5.269 5.200 1.00 0.00 O
88
+ ATOM 86 H1 HOH 2 28 2.128 -6.056 5.141 1.00 0.00 H
89
+ ATOM 87 H2 HOH 2 28 1.347 -5.217 6.156 1.00 0.00 H
90
+ ATOM 88 O HOH 2 29 0.852 3.965 4.017 1.00 0.00 O
91
+ ATOM 89 H1 HOH 2 29 0.267 3.199 3.934 1.00 0.00 H
92
+ ATOM 90 H2 HOH 2 29 0.450 4.462 4.753 1.00 0.00 H
93
+ ATOM 91 O HOH 2 30 5.169 7.073 -3.160 1.00 0.00 O
94
+ ATOM 92 H1 HOH 2 30 5.658 6.636 -3.888 1.00 0.00 H
95
+ ATOM 93 H2 HOH 2 30 5.405 6.525 -2.390 1.00 0.00 H
96
+ ATOM 94 O HOH 2 31 -4.825 -10.095 -4.362 1.00 0.00 O
97
+ ATOM 95 H1 HOH 2 31 -4.228 -10.145 -3.589 1.00 0.00 H
98
+ ATOM 96 H2 HOH 2 31 -4.714 -9.169 -4.656 1.00 0.00 H
99
+ ATOM 97 O HOH 2 32 1.677 -8.912 -1.463 1.00 0.00 O
100
+ ATOM 98 H1 HOH 2 32 1.568 -8.756 -0.503 1.00 0.00 H
101
+ ATOM 99 H2 HOH 2 32 2.404 -9.561 -1.489 1.00 0.00 H
102
+ ATOM 100 O HOH 2 33 -4.256 -5.755 2.416 1.00 0.00 O
103
+ ATOM 101 H1 HOH 2 33 -4.598 -4.991 1.920 1.00 0.00 H
104
+ ATOM 102 H2 HOH 2 33 -3.553 -6.088 1.824 1.00 0.00 H
105
+ ATOM 103 O HOH 2 34 -6.970 -6.285 0.786 1.00 0.00 O
106
+ ATOM 104 H1 HOH 2 34 -7.405 -7.129 1.013 1.00 0.00 H
107
+ ATOM 105 H2 HOH 2 34 -6.216 -6.573 0.236 1.00 0.00 H
108
+ ATOM 106 O HOH 2 35 5.985 0.578 3.330 1.00 0.00 O
109
+ ATOM 107 H1 HOH 2 35 6.750 0.582 2.727 1.00 0.00 H
110
+ ATOM 108 H2 HOH 2 35 5.244 0.478 2.699 1.00 0.00 H
111
+ ATOM 109 O HOH 2 36 1.277 -8.670 -5.413 1.00 0.00 O
112
+ ATOM 110 H1 HOH 2 36 1.111 -8.137 -6.214 1.00 0.00 H
113
+ ATOM 111 H2 HOH 2 36 1.673 -8.026 -4.793 1.00 0.00 H
114
+ ATOM 112 O HOH 2 37 2.778 -1.544 -3.954 1.00 0.00 O
115
+ ATOM 113 H1 HOH 2 37 3.155 -2.222 -3.358 1.00 0.00 H
116
+ ATOM 114 H2 HOH 2 37 3.577 -1.189 -4.384 1.00 0.00 H
117
+ ATOM 115 O HOH 2 38 0.254 0.045 -7.048 1.00 0.00 O
118
+ ATOM 116 H1 HOH 2 38 -0.097 0.386 -6.203 1.00 0.00 H
119
+ ATOM 117 H2 HOH 2 38 0.730 0.804 -7.416 1.00 0.00 H
120
+ ATOM 118 O HOH 2 39 3.914 -4.453 1.759 1.00 0.00 O
121
+ ATOM 119 H1 HOH 2 39 3.909 -4.797 2.672 1.00 0.00 H
122
+ ATOM 120 H2 HOH 2 39 4.861 -4.216 1.660 1.00 0.00 H
123
+ ATOM 121 O HOH 2 40 4.765 10.535 1.926 1.00 0.00 O
124
+ ATOM 122 H1 HOH 2 40 4.746 10.349 0.979 1.00 0.00 H
125
+ ATOM 123 H2 HOH 2 40 4.339 9.742 2.302 1.00 0.00 H
126
+ ATOM 124 O HOH 2 41 7.309 9.692 5.372 1.00 0.00 O
127
+ ATOM 125 H1 HOH 2 41 8.185 9.726 5.826 1.00 0.00 H
128
+ ATOM 126 H2 HOH 2 41 7.452 10.253 4.587 1.00 0.00 H
129
+ ATOM 127 O HOH 2 42 -3.983 3.419 6.337 1.00 0.00 O
130
+ ATOM 128 H1 HOH 2 42 -3.706 3.724 7.222 1.00 0.00 H
131
+ ATOM 129 H2 HOH 2 42 -3.602 2.523 6.279 1.00 0.00 H
132
+ ATOM 130 O HOH 2 43 -9.642 -9.026 6.603 1.00 0.00 O
133
+ ATOM 131 H1 HOH 2 43 -9.537 -9.837 6.076 1.00 0.00 H
134
+ ATOM 132 H2 HOH 2 43 -9.318 -8.339 5.985 1.00 0.00 H
135
+ ATOM 133 O HOH 2 44 2.529 1.954 5.911 1.00 0.00 O
136
+ ATOM 134 H1 HOH 2 44 1.793 1.353 5.670 1.00 0.00 H
137
+ ATOM 135 H2 HOH 2 44 3.291 1.339 5.842 1.00 0.00 H
138
+ ATOM 136 O HOH 2 45 0.005 -2.171 -4.282 1.00 0.00 O
139
+ ATOM 137 H1 HOH 2 45 0.094 -2.480 -5.200 1.00 0.00 H
140
+ ATOM 138 H2 HOH 2 45 0.933 -2.009 -4.032 1.00 0.00 H
141
+ ATOM 139 O HOH 2 46 -7.196 4.896 7.526 1.00 0.00 O
142
+ ATOM 140 H1 HOH 2 46 -6.386 5.382 7.739 1.00 0.00 H
143
+ ATOM 141 H2 HOH 2 46 -7.828 5.274 8.168 1.00 0.00 H
144
+ ATOM 142 O HOH 2 47 -1.130 -8.810 1.782 1.00 0.00 O
145
+ ATOM 143 H1 HOH 2 47 -0.163 -8.704 1.678 1.00 0.00 H
146
+ ATOM 144 H2 HOH 2 47 -1.262 -8.729 2.744 1.00 0.00 H
147
+ ATOM 145 O HOH 2 48 8.945 3.110 2.359 1.00 0.00 O
148
+ ATOM 146 H1 HOH 2 48 9.204 3.491 3.219 1.00 0.00 H
149
+ ATOM 147 H2 HOH 2 48 8.024 3.429 2.285 1.00 0.00 H
150
+ ATOM 148 O HOH 2 49 -5.497 3.476 4.026 1.00 0.00 O
151
+ ATOM 149 H1 HOH 2 49 -6.278 3.981 4.321 1.00 0.00 H
152
+ ATOM 150 H2 HOH 2 49 -4.948 3.441 4.831 1.00 0.00 H
153
+ ATOM 151 O HOH 2 50 2.461 4.806 0.373 1.00 0.00 O
154
+ ATOM 152 H1 HOH 2 50 2.734 4.615 -0.545 1.00 0.00 H
155
+ ATOM 153 H2 HOH 2 50 1.689 5.395 0.251 1.00 0.00 H
156
+ ATOM 154 O HOH 2 51 -2.654 -6.930 0.558 1.00 0.00 O
157
+ ATOM 155 H1 HOH 2 51 -1.945 -6.550 0.002 1.00 0.00 H
158
+ ATOM 156 H2 HOH 2 51 -2.189 -7.672 0.999 1.00 0.00 H
159
+ ATOM 157 O HOH 2 52 -7.243 -2.066 -0.465 1.00 0.00 O
160
+ ATOM 158 H1 HOH 2 52 -7.540 -1.295 0.061 1.00 0.00 H
161
+ ATOM 159 H2 HOH 2 52 -6.637 -1.658 -1.116 1.00 0.00 H
162
+ ATOM 160 O HOH 2 53 -3.736 3.788 -6.480 1.00 0.00 O
163
+ ATOM 161 H1 HOH 2 53 -3.618 3.237 -5.687 1.00 0.00 H
164
+ ATOM 162 H2 HOH 2 53 -3.052 4.474 -6.372 1.00 0.00 H
165
+ ATOM 163 O HOH 2 54 -0.840 -8.504 -2.466 1.00 0.00 O
166
+ ATOM 164 H1 HOH 2 54 0.032 -8.734 -2.090 1.00 0.00 H
167
+ ATOM 165 H2 HOH 2 54 -0.871 -9.051 -3.273 1.00 0.00 H
168
+ ATOM 166 O HOH 2 55 8.309 5.673 -1.003 1.00 0.00 O
169
+ ATOM 167 H1 HOH 2 55 8.356 6.495 -1.528 1.00 0.00 H
170
+ ATOM 168 H2 HOH 2 55 7.348 5.601 -0.820 1.00 0.00 H
171
+ ATOM 169 O HOH 2 56 -5.222 -0.561 5.570 1.00 0.00 O
172
+ ATOM 170 H1 HOH 2 56 -5.681 -0.288 6.391 1.00 0.00 H
173
+ ATOM 171 H2 HOH 2 56 -4.424 0.000 5.571 1.00 0.00 H
174
+ ATOM 172 O HOH 2 57 4.571 -2.686 5.536 1.00 0.00 O
175
+ ATOM 173 H1 HOH 2 57 4.691 -3.544 5.085 1.00 0.00 H
176
+ ATOM 174 H2 HOH 2 57 5.445 -2.511 5.924 1.00 0.00 H
177
+ ATOM 175 O HOH 2 58 -8.394 2.106 4.295 1.00 0.00 O
178
+ ATOM 176 H1 HOH 2 58 -8.204 2.045 5.254 1.00 0.00 H
179
+ ATOM 177 H2 HOH 2 58 -8.299 3.064 4.147 1.00 0.00 H
180
+ ATOM 178 O HOH 2 59 -6.406 0.311 3.205 1.00 0.00 O
181
+ ATOM 179 H1 HOH 2 59 -6.875 1.092 3.544 1.00 0.00 H
182
+ ATOM 180 H2 HOH 2 59 -6.064 -0.096 4.024 1.00 0.00 H
183
+ ATOM 181 O HOH 2 60 -8.554 -8.483 1.320 1.00 0.00 O
184
+ ATOM 182 H1 HOH 2 60 -9.181 -8.260 0.599 1.00 0.00 H
185
+ ATOM 183 H2 HOH 2 60 -9.117 -8.925 1.965 1.00 0.00 H
186
+ ATOM 184 O HOH 2 61 -7.743 4.786 4.838 1.00 0.00 O
187
+ ATOM 185 H1 HOH 2 61 -7.640 4.852 5.807 1.00 0.00 H
188
+ ATOM 186 H2 HOH 2 61 -7.970 5.702 4.588 1.00 0.00 H
189
+ ATOM 187 O HOH 2 62 -1.942 4.679 -3.660 1.00 0.00 O
190
+ ATOM 188 H1 HOH 2 62 -1.805 4.907 -2.713 1.00 0.00 H
191
+ ATOM 189 H2 HOH 2 62 -1.231 5.186 -4.087 1.00 0.00 H
192
+ ATOM 190 O HOH 2 63 -2.533 -10.116 6.311 1.00 0.00 O
193
+ ATOM 191 H1 HOH 2 63 -2.080 -9.647 5.592 1.00 0.00 H
194
+ ATOM 192 H2 HOH 2 63 -2.607 -9.427 7.002 1.00 0.00 H
195
+ ATOM 193 O HOH 2 64 7.485 -1.920 -1.196 1.00 0.00 O
196
+ ATOM 194 H1 HOH 2 64 8.356 -2.035 -0.777 1.00 0.00 H
197
+ ATOM 195 H2 HOH 2 64 7.172 -2.845 -1.265 1.00 0.00 H
198
+ ATOM 196 O HOH 2 65 -4.651 5.348 -3.754 1.00 0.00 O
199
+ ATOM 197 H1 HOH 2 65 -3.689 5.195 -3.790 1.00 0.00 H
200
+ ATOM 198 H2 HOH 2 65 -4.935 4.693 -3.088 1.00 0.00 H
201
+ ATOM 199 O HOH 2 66 5.139 -0.053 -4.517 1.00 0.00 O
202
+ ATOM 200 H1 HOH 2 66 6.057 -0.253 -4.233 1.00 0.00 H
203
+ ATOM 201 H2 HOH 2 66 4.868 0.607 -3.859 1.00 0.00 H
204
+ ATOM 202 O HOH 2 67 2.852 5.424 2.978 1.00 0.00 O
205
+ ATOM 203 H1 HOH 2 67 2.074 4.957 3.356 1.00 0.00 H
206
+ ATOM 204 H2 HOH 2 67 2.768 5.205 2.027 1.00 0.00 H
207
+ ATOM 205 O HOH 2 68 -1.263 9.337 -5.183 1.00 0.00 O
208
+ ATOM 206 H1 HOH 2 68 -2.132 9.026 -4.885 1.00 0.00 H
209
+ ATOM 207 H2 HOH 2 68 -1.229 10.256 -4.849 1.00 0.00 H
210
+ ATOM 208 O HOH 2 69 3.915 -10.601 -1.405 1.00 0.00 O
211
+ ATOM 209 H1 HOH 2 69 4.568 -9.931 -1.173 1.00 0.00 H
212
+ ATOM 210 H2 HOH 2 69 4.393 -11.141 -2.070 1.00 0.00 H
213
+ ATOM 211 O HOH 2 70 -2.074 4.969 3.096 1.00 0.00 O
214
+ ATOM 212 H1 HOH 2 70 -1.352 5.603 2.918 1.00 0.00 H
215
+ ATOM 213 H2 HOH 2 70 -2.444 5.319 3.932 1.00 0.00 H
216
+ ATOM 214 O HOH 2 71 0.860 -2.616 -6.939 1.00 0.00 O
217
+ ATOM 215 H1 HOH 2 71 0.714 -1.650 -6.915 1.00 0.00 H
218
+ ATOM 216 H2 HOH 2 71 0.946 -2.769 -7.899 1.00 0.00 H
219
+ ATOM 217 O HOH 2 72 -1.606 2.361 3.732 1.00 0.00 O
220
+ ATOM 218 H1 HOH 2 72 -1.633 1.917 2.879 1.00 0.00 H
221
+ ATOM 219 H2 HOH 2 72 -1.844 3.283 3.503 1.00 0.00 H
222
+ ATOM 220 O HOH 2 73 3.837 -5.558 -0.787 1.00 0.00 O
223
+ ATOM 221 H1 HOH 2 73 4.273 -6.403 -0.584 1.00 0.00 H
224
+ ATOM 222 H2 HOH 2 73 3.793 -5.137 0.092 1.00 0.00 H
225
+ ATOM 223 O HOH 2 74 7.922 0.740 1.358 1.00 0.00 O
226
+ ATOM 224 H1 HOH 2 74 8.410 1.527 1.667 1.00 0.00 H
227
+ ATOM 225 H2 HOH 2 74 7.485 1.068 0.549 1.00 0.00 H
228
+ ATOM 226 O HOH 2 75 -6.218 -9.631 0.575 1.00 0.00 O
229
+ ATOM 227 H1 HOH 2 75 -5.686 -9.248 1.298 1.00 0.00 H
230
+ ATOM 228 H2 HOH 2 75 -7.117 -9.335 0.799 1.00 0.00 H
231
+ ATOM 229 O HOH 2 76 -8.009 4.607 0.867 1.00 0.00 O
232
+ ATOM 230 H1 HOH 2 76 -7.960 4.374 -0.082 1.00 0.00 H
233
+ ATOM 231 H2 HOH 2 76 -8.895 4.281 1.110 1.00 0.00 H
234
+ ATOM 232 O HOH 2 77 9.597 -8.687 6.609 1.00 0.00 O
235
+ ATOM 233 H1 HOH 2 77 10.545 -8.832 6.771 1.00 0.00 H
236
+ ATOM 234 H2 HOH 2 77 9.502 -7.717 6.744 1.00 0.00 H
237
+ ATOM 235 O HOH 2 78 2.445 7.524 -3.642 1.00 0.00 O
238
+ ATOM 236 H1 HOH 2 78 2.313 8.011 -2.807 1.00 0.00 H
239
+ ATOM 237 H2 HOH 2 78 3.330 7.139 -3.514 1.00 0.00 H
240
+ ATOM 238 O HOH 2 79 -5.560 5.609 -7.376 1.00 0.00 O
241
+ ATOM 239 H1 HOH 2 79 -4.940 4.938 -7.028 1.00 0.00 H
242
+ ATOM 240 H2 HOH 2 79 -5.187 5.778 -8.261 1.00 0.00 H
243
+ ATOM 241 O HOH 2 80 -4.966 -8.523 2.710 1.00 0.00 O
244
+ ATOM 242 H1 HOH 2 80 -4.657 -7.607 2.605 1.00 0.00 H
245
+ ATOM 243 H2 HOH 2 80 -5.404 -8.496 3.582 1.00 0.00 H
246
+ ATOM 244 O HOH 2 81 2.774 -1.948 2.185 1.00 0.00 O
247
+ ATOM 245 H1 HOH 2 81 2.351 -2.086 3.052 1.00 0.00 H
248
+ ATOM 246 H2 HOH 2 81 3.108 -2.834 1.965 1.00 0.00 H
249
+ ATOM 247 O HOH 2 82 6.667 4.087 6.180 1.00 0.00 O
250
+ ATOM 248 H1 HOH 2 82 5.814 4.064 5.699 1.00 0.00 H
251
+ ATOM 249 H2 HOH 2 82 6.499 4.755 6.869 1.00 0.00 H
252
+ ATOM 250 O HOH 2 83 8.006 -6.308 -6.953 1.00 0.00 O
253
+ ATOM 251 H1 HOH 2 83 8.035 -5.376 -6.664 1.00 0.00 H
254
+ ATOM 252 H2 HOH 2 83 8.901 -6.627 -6.722 1.00 0.00 H
255
+ ATOM 253 O HOH 2 84 -4.960 0.085 -4.675 1.00 0.00 O
256
+ ATOM 254 H1 HOH 2 84 -5.775 0.536 -4.980 1.00 0.00 H
257
+ ATOM 255 H2 HOH 2 84 -4.329 0.821 -4.598 1.00 0.00 H
258
+ ATOM 256 O HOH 2 85 4.128 0.196 1.331 1.00 0.00 O
259
+ ATOM 257 H1 HOH 2 85 3.533 -0.495 1.701 1.00 0.00 H
260
+ ATOM 258 H2 HOH 2 85 4.403 -0.218 0.491 1.00 0.00 H
261
+ ATOM 259 O HOH 2 86 1.850 1.010 -3.750 1.00 0.00 O
262
+ ATOM 260 H1 HOH 2 86 0.892 0.981 -3.936 1.00 0.00 H
263
+ ATOM 261 H2 HOH 2 86 2.110 0.075 -3.866 1.00 0.00 H
264
+ ATOM 262 O HOH 2 87 -0.139 5.436 6.077 1.00 0.00 O
265
+ ATOM 263 H1 HOH 2 87 -1.099 5.589 5.968 1.00 0.00 H
266
+ ATOM 264 H2 HOH 2 87 0.239 6.313 5.863 1.00 0.00 H
267
+ ATOM 265 O HOH 2 88 -4.916 -6.772 -0.956 1.00 0.00 O
268
+ ATOM 266 H1 HOH 2 88 -4.163 -6.967 -0.359 1.00 0.00 H
269
+ ATOM 267 H2 HOH 2 88 -4.466 -6.465 -1.752 1.00 0.00 H
270
+ ATOM 268 O HOH 2 89 10.714 5.075 -5.507 1.00 0.00 O
271
+ ATOM 269 H1 HOH 2 89 10.471 5.901 -5.062 1.00 0.00 H
272
+ ATOM 270 H2 HOH 2 89 9.909 4.529 -5.396 1.00 0.00 H
273
+ ATOM 271 O HOH 2 90 -4.842 -0.832 1.294 1.00 0.00 O
274
+ ATOM 272 H1 HOH 2 90 -5.330 -0.469 2.059 1.00 0.00 H
275
+ ATOM 273 H2 HOH 2 90 -4.776 -1.771 1.497 1.00 0.00 H
276
+ ATOM 274 O HOH 2 91 7.586 -0.276 -3.373 1.00 0.00 O
277
+ ATOM 275 H1 HOH 2 91 8.455 0.146 -3.272 1.00 0.00 H
278
+ ATOM 276 H2 HOH 2 91 7.557 -0.885 -2.612 1.00 0.00 H
279
+ ATOM 277 O HOH 2 92 4.345 0.057 5.463 1.00 0.00 O
280
+ ATOM 278 H1 HOH 2 92 4.921 0.228 4.696 1.00 0.00 H
281
+ ATOM 279 H2 HOH 2 92 4.345 -0.915 5.515 1.00 0.00 H
282
+ ATOM 280 O HOH 2 93 -5.228 8.776 2.625 1.00 0.00 O
283
+ ATOM 281 H1 HOH 2 93 -5.567 8.875 3.537 1.00 0.00 H
284
+ ATOM 282 H2 HOH 2 93 -5.905 8.225 2.202 1.00 0.00 H
285
+ ATOM 283 O HOH 2 94 -0.342 -5.747 3.353 1.00 0.00 O
286
+ ATOM 284 H1 HOH 2 94 0.094 -5.676 2.481 1.00 0.00 H
287
+ ATOM 285 H2 HOH 2 94 0.387 -5.543 3.976 1.00 0.00 H
288
+ ATOM 286 O HOH 2 95 -3.361 2.357 -4.068 1.00 0.00 O
289
+ ATOM 287 H1 HOH 2 95 -2.707 3.056 -3.863 1.00 0.00 H
290
+ ATOM 288 H2 HOH 2 95 -4.081 2.561 -3.439 1.00 0.00 H
291
+ ATOM 289 O HOH 2 96 -2.416 8.707 3.000 1.00 0.00 O
292
+ ATOM 290 H1 HOH 2 96 -3.331 8.403 2.887 1.00 0.00 H
293
+ ATOM 291 H2 HOH 2 96 -2.509 9.657 2.820 1.00 0.00 H
294
+ ATOM 292 O HOH 2 97 6.876 -4.557 -1.075 1.00 0.00 O
295
+ ATOM 293 H1 HOH 2 97 7.783 -4.926 -1.105 1.00 0.00 H
296
+ ATOM 294 H2 HOH 2 97 6.391 -5.153 -1.672 1.00 0.00 H
297
+ ATOM 295 O HOH 2 98 -0.757 0.571 -4.527 1.00 0.00 O
298
+ ATOM 296 H1 HOH 2 98 -0.819 -0.375 -4.304 1.00 0.00 H
299
+ ATOM 297 H2 HOH 2 98 -1.631 0.917 -4.294 1.00 0.00 H
300
+ ATOM 298 O HOH 2 99 -5.403 -5.237 -3.676 1.00 0.00 O
301
+ ATOM 299 H1 HOH 2 99 -4.932 -4.554 -3.157 1.00 0.00 H
302
+ ATOM 300 H2 HOH 2 99 -6.174 -5.431 -3.131 1.00 0.00 H
303
+ ATOM 301 O HOH 2 100 6.856 -1.365 6.633 1.00 0.00 O
304
+ ATOM 302 H1 HOH 2 100 6.910 -0.416 6.415 1.00 0.00 H
305
+ ATOM 303 H2 HOH 2 100 6.676 -1.350 7.590 1.00 0.00 H
306
+ ATOM 304 O HOH 2 101 6.224 -6.511 -3.055 1.00 0.00 O
307
+ ATOM 305 H1 HOH 2 101 6.524 -7.189 -2.419 1.00 0.00 H
308
+ ATOM 306 H2 HOH 2 101 6.250 -7.022 -3.892 1.00 0.00 H
309
+ ATOM 307 O HOH 2 102 -1.521 -1.517 5.983 1.00 0.00 O
310
+ ATOM 308 H1 HOH 2 102 -1.710 -2.305 5.429 1.00 0.00 H
311
+ ATOM 309 H2 HOH 2 102 -1.174 -1.938 6.790 1.00 0.00 H
312
+ ATOM 310 O HOH 2 103 -7.673 7.070 -6.453 1.00 0.00 O
313
+ ATOM 311 H1 HOH 2 103 -7.560 8.028 -6.604 1.00 0.00 H
314
+ ATOM 312 H2 HOH 2 103 -6.869 6.683 -6.854 1.00 0.00 H
315
+ ATOM 313 O HOH 2 104 -7.165 1.527 -5.347 1.00 0.00 O
316
+ ATOM 314 H1 HOH 2 104 -7.930 1.312 -4.785 1.00 0.00 H
317
+ ATOM 315 H2 HOH 2 104 -7.087 2.494 -5.259 1.00 0.00 H
318
+ ATOM 316 O HOH 2 105 9.362 -6.058 6.848 1.00 0.00 O
319
+ ATOM 317 H1 HOH 2 105 9.825 -5.395 6.297 1.00 0.00 H
320
+ ATOM 318 H2 HOH 2 105 9.251 -5.590 7.703 1.00 0.00 H
321
+ ATOM 319 O HOH 2 106 -8.383 -2.116 4.331 1.00 0.00 O
322
+ ATOM 320 H1 HOH 2 106 -8.974 -2.323 5.079 1.00 0.00 H
323
+ ATOM 321 H2 HOH 2 106 -8.856 -1.403 3.871 1.00 0.00 H
324
+ ATOM 322 O HOH 2 107 -1.022 -9.925 -4.807 1.00 0.00 O
325
+ ATOM 323 H1 HOH 2 107 -1.616 -9.337 -5.312 1.00 0.00 H
326
+ ATOM 324 H2 HOH 2 107 -0.138 -9.567 -5.031 1.00 0.00 H
327
+ ATOM 325 O HOH 2 108 -6.409 0.083 7.920 1.00 0.00 O
328
+ ATOM 326 H1 HOH 2 108 -7.360 0.033 8.151 1.00 0.00 H
329
+ ATOM 327 H2 HOH 2 108 -6.011 -0.429 8.636 1.00 0.00 H
330
+ ATOM 328 O HOH 2 109 -3.367 4.750 0.704 1.00 0.00 O
331
+ ATOM 329 H1 HOH 2 109 -4.168 4.221 0.873 1.00 0.00 H
332
+ ATOM 330 H2 HOH 2 109 -2.968 4.826 1.593 1.00 0.00 H
333
+ ATOM 331 O HOH 2 110 2.351 3.704 -4.289 1.00 0.00 O
334
+ ATOM 332 H1 HOH 2 110 2.255 3.881 -5.241 1.00 0.00 H
335
+ ATOM 333 H2 HOH 2 110 2.139 2.757 -4.216 1.00 0.00 H
336
+ ATOM 334 O HOH 2 111 -4.265 -3.468 -1.891 1.00 0.00 O
337
+ ATOM 335 H1 HOH 2 111 -4.589 -2.551 -1.992 1.00 0.00 H
338
+ ATOM 336 H2 HOH 2 111 -4.470 -3.659 -0.960 1.00 0.00 H
339
+ ATOM 337 O HOH 2 112 10.824 -2.615 -6.573 1.00 0.00 O
340
+ ATOM 338 H1 HOH 2 112 11.419 -3.391 -6.651 1.00 0.00 H
341
+ ATOM 339 H2 HOH 2 112 11.377 -1.975 -6.115 1.00 0.00 H
342
+ ATOM 340 O HOH 2 113 -5.986 7.980 -0.721 1.00 0.00 O
343
+ ATOM 341 H1 HOH 2 113 -5.737 8.930 -0.837 1.00 0.00 H
344
+ ATOM 342 H2 HOH 2 113 -5.152 7.530 -0.894 1.00 0.00 H
345
+ ATOM 343 O HOH 2 114 -2.766 -6.364 6.279 1.00 0.00 O
346
+ ATOM 344 H1 HOH 2 114 -3.667 -6.152 5.967 1.00 0.00 H
347
+ ATOM 345 H2 HOH 2 114 -2.927 -6.958 7.039 1.00 0.00 H
348
+ ATOM 346 O HOH 2 115 5.618 5.665 -0.859 1.00 0.00 O
349
+ ATOM 347 H1 HOH 2 115 4.925 5.023 -1.113 1.00 0.00 H
350
+ ATOM 348 H2 HOH 2 115 5.118 6.334 -0.351 1.00 0.00 H
351
+ ATOM 349 O HOH 2 116 5.318 -11.191 6.736 1.00 0.00 O
352
+ ATOM 350 H1 HOH 2 116 5.974 -11.690 6.205 1.00 0.00 H
353
+ ATOM 351 H2 HOH 2 116 5.823 -10.370 6.926 1.00 0.00 H
354
+ ATOM 352 O HOH 2 117 3.568 8.086 2.748 1.00 0.00 O
355
+ ATOM 353 H1 HOH 2 117 3.471 8.389 3.668 1.00 0.00 H
356
+ ATOM 354 H2 HOH 2 117 3.315 7.143 2.826 1.00 0.00 H
357
+ ATOM 355 O HOH 2 118 -2.106 6.106 -6.348 1.00 0.00 O
358
+ ATOM 356 H1 HOH 2 118 -2.704 6.769 -5.958 1.00 0.00 H
359
+ ATOM 357 H2 HOH 2 118 -1.277 6.277 -5.854 1.00 0.00 H
360
+ ATOM 358 O HOH 2 119 3.744 9.294 -5.412 1.00 0.00 O
361
+ ATOM 359 H1 HOH 2 119 3.072 9.857 -5.847 1.00 0.00 H
362
+ ATOM 360 H2 HOH 2 119 3.205 8.581 -5.026 1.00 0.00 H
363
+ ATOM 361 O HOH 2 120 -0.898 -2.912 8.285 1.00 0.00 O
364
+ ATOM 362 H1 HOH 2 120 -0.293 -3.575 7.901 1.00 0.00 H
365
+ ATOM 363 H2 HOH 2 120 -0.825 -3.099 9.238 1.00 0.00 H
366
+ ATOM 364 O HOH 2 121 9.015 4.464 4.796 1.00 0.00 O
367
+ ATOM 365 H1 HOH 2 121 9.698 4.558 5.469 1.00 0.00 H
368
+ ATOM 366 H2 HOH 2 121 8.208 4.290 5.323 1.00 0.00 H
369
+ ATOM 367 O HOH 2 122 6.781 -7.990 -5.229 1.00 0.00 O
370
+ ATOM 368 H1 HOH 2 122 7.438 -8.697 -5.319 1.00 0.00 H
371
+ ATOM 369 H2 HOH 2 122 7.062 -7.356 -5.914 1.00 0.00 H
372
+ ATOM 370 O HOH 2 123 -9.213 -5.233 1.959 1.00 0.00 O
373
+ ATOM 371 H1 HOH 2 123 -9.386 -4.500 1.339 1.00 0.00 H
374
+ ATOM 372 H2 HOH 2 123 -8.361 -5.574 1.631 1.00 0.00 H
375
+ ATOM 373 O HOH 2 124 -8.104 7.417 4.183 1.00 0.00 O
376
+ ATOM 374 H1 HOH 2 124 -7.415 8.015 4.543 1.00 0.00 H
377
+ ATOM 375 H2 HOH 2 124 -7.889 7.387 3.233 1.00 0.00 H
378
+ ATOM 376 O HOH 2 125 3.673 4.078 -1.967 1.00 0.00 O
379
+ ATOM 377 H1 HOH 2 125 3.943 3.142 -1.986 1.00 0.00 H
380
+ ATOM 378 H2 HOH 2 125 3.183 4.155 -2.815 1.00 0.00 H
381
+ ATOM 379 O HOH 2 126 -8.687 -7.012 5.025 1.00 0.00 O
382
+ ATOM 380 H1 HOH 2 126 -8.980 -6.615 4.194 1.00 0.00 H
383
+ ATOM 381 H2 HOH 2 126 -8.494 -6.223 5.577 1.00 0.00 H
384
+ ATOM 382 O HOH 2 127 2.444 -4.675 -6.101 1.00 0.00 O
385
+ ATOM 383 H1 HOH 2 127 1.831 -3.950 -6.347 1.00 0.00 H
386
+ ATOM 384 H2 HOH 2 127 2.032 -5.056 -5.316 1.00 0.00 H
387
+ ATOM 385 O HOH 2 128 -0.310 9.132 -0.791 1.00 0.00 O
388
+ ATOM 386 H1 HOH 2 128 -0.969 8.791 -1.433 1.00 0.00 H
389
+ ATOM 387 H2 HOH 2 128 -0.811 9.859 -0.369 1.00 0.00 H
390
+ ATOM 388 O HOH 2 129 2.213 -6.985 -3.397 1.00 0.00 O
391
+ ATOM 389 H1 HOH 2 129 2.773 -6.387 -2.889 1.00 0.00 H
392
+ ATOM 390 H2 HOH 2 129 1.970 -7.656 -2.732 1.00 0.00 H
393
+ ATOM 391 O HOH 2 130 3.556 8.667 5.468 1.00 0.00 O
394
+ ATOM 392 H1 HOH 2 130 3.874 9.426 5.981 1.00 0.00 H
395
+ ATOM 393 H2 HOH 2 130 4.346 8.089 5.441 1.00 0.00 H
396
+ ATOM 394 O HOH 2 131 -5.351 10.517 -1.147 1.00 0.00 O
397
+ ATOM 395 H1 HOH 2 131 -4.631 11.011 -1.571 1.00 0.00 H
398
+ ATOM 396 H2 HOH 2 131 -5.712 11.179 -0.518 1.00 0.00 H
399
+ ATOM 397 O HOH 2 132 -8.368 8.521 -2.020 1.00 0.00 O
400
+ ATOM 398 H1 HOH 2 132 -8.939 8.490 -1.228 1.00 0.00 H
401
+ ATOM 399 H2 HOH 2 132 -7.484 8.359 -1.636 1.00 0.00 H
402
+ ATOM 400 O HOH 2 133 -3.687 7.813 -4.789 1.00 0.00 O
403
+ ATOM 401 H1 HOH 2 133 -4.243 8.455 -5.278 1.00 0.00 H
404
+ ATOM 402 H2 HOH 2 133 -4.325 7.129 -4.515 1.00 0.00 H
405
+ ATOM 403 O HOH 2 134 -0.706 -6.067 -1.146 1.00 0.00 O
406
+ ATOM 404 H1 HOH 2 134 -0.959 -5.335 -1.752 1.00 0.00 H
407
+ ATOM 405 H2 HOH 2 134 -0.743 -6.849 -1.730 1.00 0.00 H
408
+ ATOM 406 O HOH 2 135 -6.128 8.995 5.143 1.00 0.00 O
409
+ ATOM 407 H1 HOH 2 135 -5.966 9.895 5.494 1.00 0.00 H
410
+ ATOM 408 H2 HOH 2 135 -5.538 8.451 5.706 1.00 0.00 H
411
+ ATOM 409 O HOH 2 136 -6.835 4.311 -5.204 1.00 0.00 O
412
+ ATOM 410 H1 HOH 2 136 -6.682 4.739 -6.063 1.00 0.00 H
413
+ ATOM 411 H2 HOH 2 136 -6.112 4.682 -4.666 1.00 0.00 H
414
+ ATOM 412 O HOH 2 137 -7.290 7.160 1.516 1.00 0.00 O
415
+ ATOM 413 H1 HOH 2 137 -6.825 7.426 0.692 1.00 0.00 H
416
+ ATOM 414 H2 HOH 2 137 -7.464 6.207 1.358 1.00 0.00 H
417
+ ATOM 415 O HOH 2 138 -9.136 6.924 -4.126 1.00 0.00 O
418
+ ATOM 416 H1 HOH 2 138 -8.691 7.380 -3.389 1.00 0.00 H
419
+ ATOM 417 H2 HOH 2 138 -8.475 6.939 -4.843 1.00 0.00 H
420
+ ATOM 418 O HOH 2 139 1.481 -8.338 1.216 1.00 0.00 O
421
+ ATOM 419 H1 HOH 2 139 2.292 -8.487 1.741 1.00 0.00 H
422
+ ATOM 420 H2 HOH 2 139 1.403 -7.362 1.201 1.00 0.00 H
423
+ ATOM 421 O HOH 2 140 -9.266 3.812 -4.116 1.00 0.00 O
424
+ ATOM 422 H1 HOH 2 140 -9.960 4.334 -4.566 1.00 0.00 H
425
+ ATOM 423 H2 HOH 2 140 -8.448 4.139 -4.545 1.00 0.00 H
426
+ ATOM 424 O HOH 2 141 10.315 -7.557 -6.173 1.00 0.00 O
427
+ ATOM 425 H1 HOH 2 141 11.024 -7.688 -6.830 1.00 0.00 H
428
+ ATOM 426 H2 HOH 2 141 9.929 -8.450 -6.065 1.00 0.00 H
429
+ ATOM 427 O HOH 2 142 -3.693 11.036 2.214 1.00 0.00 O
430
+ ATOM 428 H1 HOH 2 142 -4.123 11.886 2.423 1.00 0.00 H
431
+ ATOM 429 H2 HOH 2 142 -4.422 10.391 2.272 1.00 0.00 H
432
+ ATOM 430 O HOH 2 143 -0.104 6.796 -4.666 1.00 0.00 O
433
+ ATOM 431 H1 HOH 2 143 -0.357 7.734 -4.723 1.00 0.00 H
434
+ ATOM 432 H2 HOH 2 143 0.814 6.851 -4.338 1.00 0.00 H
435
+ ATOM 433 O HOH 2 144 2.082 -11.011 -6.635 1.00 0.00 O
436
+ ATOM 434 H1 HOH 2 144 1.254 -11.349 -7.032 1.00 0.00 H
437
+ ATOM 435 H2 HOH 2 144 1.791 -10.198 -6.174 1.00 0.00 H
438
+ ATOM 436 O HOH 2 145 -7.530 -9.580 -3.913 1.00 0.00 O
439
+ ATOM 437 H1 HOH 2 145 -6.618 -9.900 -4.062 1.00 0.00 H
440
+ ATOM 438 H2 HOH 2 145 -7.372 -8.803 -3.328 1.00 0.00 H
441
+ ATOM 439 O HOH 2 146 -1.913 11.129 0.191 1.00 0.00 O
442
+ ATOM 440 H1 HOH 2 146 -2.632 10.919 0.821 1.00 0.00 H
443
+ ATOM 441 H2 HOH 2 146 -1.505 11.897 0.637 1.00 0.00 H
444
+ ATOM 442 O HOH 2 147 -2.569 9.365 7.703 1.00 0.00 O
445
+ ATOM 443 H1 HOH 2 147 -1.657 9.213 8.003 1.00 0.00 H
446
+ ATOM 444 H2 HOH 2 147 -2.511 10.218 7.233 1.00 0.00 H
447
+ ATOM 445 O HOH 2 148 3.335 -9.266 6.776 1.00 0.00 O
448
+ ATOM 446 H1 HOH 2 148 3.947 -10.017 6.685 1.00 0.00 H
449
+ ATOM 447 H2 HOH 2 148 3.208 -9.212 7.729 1.00 0.00 H
450
+ ATOM 448 O HOH 2 149 5.552 1.393 -6.823 1.00 0.00 O
451
+ ATOM 449 H1 HOH 2 149 5.438 0.843 -7.619 1.00 0.00 H
452
+ ATOM 450 H2 HOH 2 149 5.365 0.771 -6.092 1.00 0.00 H
453
+ ATOM 451 O HOH 2 150 4.158 1.339 -2.242 1.00 0.00 O
454
+ ATOM 452 H1 HOH 2 150 4.259 0.484 -1.775 1.00 0.00 H
455
+ ATOM 453 H2 HOH 2 150 3.270 1.264 -2.646 1.00 0.00 H
456
+ ATOM 454 O HOH 2 151 -0.312 7.071 2.899 1.00 0.00 O
457
+ ATOM 455 H1 HOH 2 151 -1.060 7.711 2.929 1.00 0.00 H
458
+ ATOM 456 H2 HOH 2 151 0.210 7.321 3.682 1.00 0.00 H
459
+ ATOM 457 O HOH 2 152 8.409 3.223 -2.202 1.00 0.00 O
460
+ ATOM 458 H1 HOH 2 152 8.496 4.094 -1.764 1.00 0.00 H
461
+ ATOM 459 H2 HOH 2 152 7.707 2.796 -1.668 1.00 0.00 H
462
+ ATOM 460 O HOH 2 153 0.370 6.628 0.307 1.00 0.00 O
463
+ ATOM 461 H1 HOH 2 153 0.174 6.750 1.260 1.00 0.00 H
464
+ ATOM 462 H2 HOH 2 153 0.242 7.529 -0.046 1.00 0.00 H
465
+ ATOM 463 O HOH 2 154 -2.412 -8.051 -6.250 1.00 0.00 O
466
+ ATOM 464 H1 HOH 2 154 -2.036 -7.168 -6.331 1.00 0.00 H
467
+ ATOM 465 H2 HOH 2 154 -3.320 -7.864 -5.926 1.00 0.00 H
468
+ ATOM 466 O HOH 2 155 -9.929 8.613 5.867 1.00 0.00 O
469
+ ATOM 467 H1 HOH 2 155 -9.834 9.481 5.430 1.00 0.00 H
470
+ ATOM 468 H2 HOH 2 155 -9.381 8.039 5.298 1.00 0.00 H
471
+ ATOM 469 O HOH 2 156 2.354 9.027 -1.299 1.00 0.00 O
472
+ ATOM 470 H1 HOH 2 156 2.671 9.946 -1.308 1.00 0.00 H
473
+ ATOM 471 H2 HOH 2 156 1.396 9.125 -1.110 1.00 0.00 H
474
+ ATOM 472 O HOH 2 157 -6.850 -4.640 -5.990 1.00 0.00 O
475
+ ATOM 473 H1 HOH 2 157 -6.186 -4.636 -6.703 1.00 0.00 H
476
+ ATOM 474 H2 HOH 2 157 -6.301 -4.758 -5.197 1.00 0.00 H
477
+ ATOM 475 O HOH 2 158 6.468 2.033 -0.706 1.00 0.00 O
478
+ ATOM 476 H1 HOH 2 158 5.876 1.691 -1.397 1.00 0.00 H
479
+ ATOM 477 H2 HOH 2 158 5.832 2.442 -0.086 1.00 0.00 H
480
+ ATOM 478 O HOH 2 159 -10.294 -7.877 -0.638 1.00 0.00 O
481
+ ATOM 479 H1 HOH 2 159 -10.397 -8.521 -1.365 1.00 0.00 H
482
+ ATOM 480 H2 HOH 2 159 -11.185 -7.824 -0.255 1.00 0.00 H
483
+ ATOM 481 O HOH 2 160 -5.006 9.806 -6.161 1.00 0.00 O
484
+ ATOM 482 H1 HOH 2 160 -5.969 9.830 -6.327 1.00 0.00 H
485
+ ATOM 483 H2 HOH 2 160 -4.882 10.570 -5.562 1.00 0.00 H
486
+ ATOM 484 O HOH 2 161 -2.842 0.900 5.727 1.00 0.00 O
487
+ ATOM 485 H1 HOH 2 161 -2.374 1.410 5.033 1.00 0.00 H
488
+ ATOM 486 H2 HOH 2 161 -2.306 0.084 5.781 1.00 0.00 H
489
+ ATOM 487 O HOH 2 162 8.317 -3.725 -5.909 1.00 0.00 O
490
+ ATOM 488 H1 HOH 2 162 9.268 -3.520 -5.891 1.00 0.00 H
491
+ ATOM 489 H2 HOH 2 162 7.977 -2.991 -6.444 1.00 0.00 H
492
+ ATOM 490 O HOH 2 163 5.183 9.790 -3.222 1.00 0.00 O
493
+ ATOM 491 H1 HOH 2 163 4.648 9.777 -4.044 1.00 0.00 H
494
+ ATOM 492 H2 HOH 2 163 5.226 8.834 -3.016 1.00 0.00 H
495
+ ATOM 493 O HOH 2 164 -1.535 -9.679 -8.251 1.00 0.00 O
496
+ ATOM 494 H1 HOH 2 164 -2.281 -9.736 -8.882 1.00 0.00 H
497
+ ATOM 495 H2 HOH 2 164 -1.909 -9.119 -7.541 1.00 0.00 H
498
+ ATOM 496 O HOH 2 165 1.439 3.776 7.594 1.00 0.00 O
499
+ ATOM 497 H1 HOH 2 165 1.860 3.145 6.967 1.00 0.00 H
500
+ ATOM 498 H2 HOH 2 165 0.892 4.327 6.995 1.00 0.00 H
501
+ ATOM 499 O HOH 2 166 4.171 -3.302 -2.399 1.00 0.00 O
502
+ ATOM 500 H1 HOH 2 166 4.887 -3.563 -3.013 1.00 0.00 H
503
+ ATOM 501 H2 HOH 2 166 4.031 -4.115 -1.873 1.00 0.00 H
504
+ ATOM 502 O HOH 2 167 0.975 -5.686 0.955 1.00 0.00 O
505
+ ATOM 503 H1 HOH 2 167 1.607 -5.007 0.690 1.00 0.00 H
506
+ ATOM 504 H2 HOH 2 167 0.385 -5.756 0.173 1.00 0.00 H
507
+ ATOM 505 O HOH 2 168 7.948 -2.951 4.653 1.00 0.00 O
508
+ ATOM 506 H1 HOH 2 168 7.953 -2.482 3.795 1.00 0.00 H
509
+ ATOM 507 H2 HOH 2 168 7.637 -2.268 5.281 1.00 0.00 H
510
+ ATOM 508 O HOH 2 169 7.862 2.743 -7.337 1.00 0.00 O
511
+ ATOM 509 H1 HOH 2 169 7.024 2.288 -7.117 1.00 0.00 H
512
+ ATOM 510 H2 HOH 2 169 8.144 3.085 -6.465 1.00 0.00 H
513
+ ATOM 511 O HOH 2 170 6.908 -5.182 5.837 1.00 0.00 O
514
+ ATOM 512 H1 HOH 2 170 7.688 -5.695 6.113 1.00 0.00 H
515
+ ATOM 513 H2 HOH 2 170 7.310 -4.405 5.399 1.00 0.00 H
516
+ ATOM 514 O HOH 2 171 5.029 -3.893 -6.631 1.00 0.00 O
517
+ ATOM 515 H1 HOH 2 171 4.080 -4.021 -6.445 1.00 0.00 H
518
+ ATOM 516 H2 HOH 2 171 5.412 -3.881 -5.733 1.00 0.00 H
519
+ ATOM 517 O HOH 2 172 6.159 -4.065 -4.157 1.00 0.00 O
520
+ ATOM 518 H1 HOH 2 172 7.024 -3.923 -4.586 1.00 0.00 H
521
+ ATOM 519 H2 HOH 2 172 6.236 -4.975 -3.805 1.00 0.00 H
522
+ ATOM 520 O HOH 2 173 -6.195 -3.232 5.389 1.00 0.00 O
523
+ ATOM 521 H1 HOH 2 173 -6.972 -2.891 4.892 1.00 0.00 H
524
+ ATOM 522 H2 HOH 2 173 -5.678 -2.417 5.512 1.00 0.00 H
525
+ ATOM 523 O HOH 2 174 7.230 1.327 5.751 1.00 0.00 O
526
+ ATOM 524 H1 HOH 2 174 6.789 1.144 4.900 1.00 0.00 H
527
+ ATOM 525 H2 HOH 2 174 6.936 2.235 5.951 1.00 0.00 H
528
+ ATOM 526 O HOH 2 175 -10.720 -5.897 -4.308 1.00 0.00 O
529
+ ATOM 527 H1 HOH 2 175 -10.225 -5.265 -4.860 1.00 0.00 H
530
+ ATOM 528 H2 HOH 2 175 -11.067 -6.508 -4.992 1.00 0.00 H
531
+ ATOM 529 O HOH 2 176 9.970 1.053 -2.595 1.00 0.00 O
532
+ ATOM 530 H1 HOH 2 176 10.436 1.048 -1.750 1.00 0.00 H
533
+ ATOM 531 H2 HOH 2 176 9.438 1.875 -2.540 1.00 0.00 H
534
+ ATOM 532 O HOH 2 177 -8.071 3.568 -1.658 1.00 0.00 O
535
+ ATOM 533 H1 HOH 2 177 -8.517 3.818 -2.491 1.00 0.00 H
536
+ ATOM 534 H2 HOH 2 177 -8.641 2.853 -1.325 1.00 0.00 H
537
+ ATOM 535 O HOH 2 178 10.421 7.783 -4.527 1.00 0.00 O
538
+ ATOM 536 H1 HOH 2 178 11.325 7.436 -4.329 1.00 0.00 H
539
+ ATOM 537 H2 HOH 2 178 10.534 8.730 -4.378 1.00 0.00 H
540
+ ATOM 538 O HOH 2 179 9.978 -9.954 1.564 1.00 0.00 O
541
+ ATOM 539 H1 HOH 2 179 10.008 -9.588 2.472 1.00 0.00 H
542
+ ATOM 540 H2 HOH 2 179 10.411 -10.823 1.687 1.00 0.00 H
543
+ ATOM 541 O HOH 2 180 -9.813 0.057 3.271 1.00 0.00 O
544
+ ATOM 542 H1 HOH 2 180 -10.720 0.246 3.530 1.00 0.00 H
545
+ ATOM 543 H2 HOH 2 180 -9.315 0.819 3.642 1.00 0.00 H
546
+ ATOM 544 O HOH 2 181 4.874 -1.001 -1.040 1.00 0.00 O
547
+ ATOM 545 H1 HOH 2 181 4.508 -1.812 -1.444 1.00 0.00 H
548
+ ATOM 546 H2 HOH 2 181 5.831 -1.197 -1.027 1.00 0.00 H
549
+ ATOM 547 O HOH 2 182 -12.203 -2.967 0.017 1.00 0.00 O
550
+ ATOM 548 H1 HOH 2 182 -12.361 -3.850 -0.371 1.00 0.00 H
551
+ ATOM 549 H2 HOH 2 182 -11.227 -2.939 0.030 1.00 0.00 H
552
+ ATOM 550 O HOH 2 183 -5.293 -10.586 6.113 1.00 0.00 O
553
+ ATOM 551 H1 HOH 2 183 -4.324 -10.490 6.069 1.00 0.00 H
554
+ ATOM 552 H2 HOH 2 183 -5.612 -9.735 5.750 1.00 0.00 H
555
+ ATOM 553 O HOH 2 184 0.616 -7.906 -7.959 1.00 0.00 O
556
+ ATOM 554 H1 HOH 2 184 -0.026 -8.582 -8.237 1.00 0.00 H
557
+ ATOM 555 H2 HOH 2 184 1.453 -8.216 -8.349 1.00 0.00 H
558
+ ATOM 556 O HOH 2 185 10.377 -8.787 3.964 1.00 0.00 O
559
+ ATOM 557 H1 HOH 2 185 9.852 -8.803 4.788 1.00 0.00 H
560
+ ATOM 558 H2 HOH 2 185 10.461 -7.829 3.791 1.00 0.00 H
561
+ ATOM 559 O HOH 2 186 1.974 -2.569 4.745 1.00 0.00 O
562
+ ATOM 560 H1 HOH 2 186 2.879 -2.585 5.113 1.00 0.00 H
563
+ ATOM 561 H2 HOH 2 186 1.687 -3.495 4.865 1.00 0.00 H
564
+ ATOM 562 O HOH 2 187 -8.187 -0.011 1.073 1.00 0.00 O
565
+ ATOM 563 H1 HOH 2 187 -7.413 0.171 1.639 1.00 0.00 H
566
+ ATOM 564 H2 HOH 2 187 -8.887 -0.128 1.745 1.00 0.00 H
567
+ ATOM 565 O HOH 2 188 -4.828 -7.472 -5.210 1.00 0.00 O
568
+ ATOM 566 H1 HOH 2 188 -4.978 -6.659 -4.689 1.00 0.00 H
569
+ ATOM 567 H2 HOH 2 188 -5.674 -7.559 -5.703 1.00 0.00 H
570
+ ATOM 568 O HOH 2 189 9.356 -7.418 0.892 1.00 0.00 O
571
+ ATOM 569 H1 HOH 2 189 9.463 -8.375 1.075 1.00 0.00 H
572
+ ATOM 570 H2 HOH 2 189 8.461 -7.238 1.260 1.00 0.00 H
573
+ ATOM 571 O HOH 2 190 -5.346 -0.938 -2.121 1.00 0.00 O
574
+ ATOM 572 H1 HOH 2 190 -5.159 -0.123 -1.619 1.00 0.00 H
575
+ ATOM 573 H2 HOH 2 190 -5.248 -0.647 -3.050 1.00 0.00 H
576
+ ATOM 574 O HOH 2 191 4.975 4.003 -6.334 1.00 0.00 O
577
+ ATOM 575 H1 HOH 2 191 4.023 4.060 -6.534 1.00 0.00 H
578
+ ATOM 576 H2 HOH 2 191 5.163 3.058 -6.493 1.00 0.00 H
579
+ ATOM 577 O HOH 2 192 9.366 -5.503 -0.996 1.00 0.00 O
580
+ ATOM 578 H1 HOH 2 192 9.414 -6.126 -0.243 1.00 0.00 H
581
+ ATOM 579 H2 HOH 2 192 9.508 -6.099 -1.754 1.00 0.00 H
582
+ ATOM 580 O HOH 2 193 3.242 -7.448 4.738 1.00 0.00 O
583
+ ATOM 581 H1 HOH 2 193 3.444 -7.997 3.957 1.00 0.00 H
584
+ ATOM 582 H2 HOH 2 193 3.249 -8.105 5.468 1.00 0.00 H
585
+ ATOM 583 O HOH 2 194 -9.931 -2.853 6.446 1.00 0.00 O
586
+ ATOM 584 H1 HOH 2 194 -10.657 -3.328 5.990 1.00 0.00 H
587
+ ATOM 585 H2 HOH 2 194 -10.409 -2.200 6.999 1.00 0.00 H
588
+ ATOM 586 O HOH 2 195 -9.664 8.146 0.421 1.00 0.00 O
589
+ ATOM 587 H1 HOH 2 195 -8.899 7.781 0.898 1.00 0.00 H
590
+ ATOM 588 H2 HOH 2 195 -10.276 7.374 0.365 1.00 0.00 H
591
+ ATOM 589 O HOH 2 196 10.257 -4.275 5.056 1.00 0.00 O
592
+ ATOM 590 H1 HOH 2 196 9.460 -3.764 4.803 1.00 0.00 H
593
+ ATOM 591 H2 HOH 2 196 10.369 -4.891 4.304 1.00 0.00 H
594
+ ATOM 592 O HOH 2 197 -4.859 -1.930 -6.742 1.00 0.00 O
595
+ ATOM 593 H1 HOH 2 197 -5.229 -1.304 -7.383 1.00 0.00 H
596
+ ATOM 594 H2 HOH 2 197 -4.814 -1.399 -5.930 1.00 0.00 H
597
+ ATOM 595 O HOH 2 198 7.612 6.312 3.228 1.00 0.00 O
598
+ ATOM 596 H1 HOH 2 198 7.101 5.588 2.817 1.00 0.00 H
599
+ ATOM 597 H2 HOH 2 198 8.277 5.818 3.741 1.00 0.00 H
600
+ ATOM 598 O HOH 2 199 6.468 5.869 -5.235 1.00 0.00 O
601
+ ATOM 599 H1 HOH 2 199 5.861 5.182 -5.605 1.00 0.00 H
602
+ ATOM 600 H2 HOH 2 199 6.595 6.456 -5.987 1.00 0.00 H
603
+ ATOM 601 O HOH 2 200 -2.224 8.039 -2.365 1.00 0.00 O
604
+ ATOM 602 H1 HOH 2 200 -2.114 7.133 -2.022 1.00 0.00 H
605
+ ATOM 603 H2 HOH 2 200 -2.759 7.916 -3.164 1.00 0.00 H
606
+ ATOM 604 O HOH 2 201 -9.445 1.190 -3.652 1.00 0.00 O
607
+ ATOM 605 H1 HOH 2 201 -9.463 2.154 -3.830 1.00 0.00 H
608
+ ATOM 606 H2 HOH 2 201 -10.390 0.976 -3.566 1.00 0.00 H
609
+ ATOM 607 O HOH 2 202 4.666 -5.196 4.325 1.00 0.00 O
610
+ ATOM 608 H1 HOH 2 202 5.495 -5.364 4.815 1.00 0.00 H
611
+ ATOM 609 H2 HOH 2 202 4.148 -6.008 4.505 1.00 0.00 H
612
+ ATOM 610 O HOH 2 203 7.360 -8.390 -1.517 1.00 0.00 O
613
+ ATOM 611 H1 HOH 2 203 7.615 -9.259 -1.128 1.00 0.00 H
614
+ ATOM 612 H2 HOH 2 203 8.166 -8.151 -2.018 1.00 0.00 H
615
+ ATOM 613 O HOH 2 204 8.245 -1.919 2.070 1.00 0.00 O
616
+ ATOM 614 H1 HOH 2 204 8.131 -0.983 1.811 1.00 0.00 H
617
+ ATOM 615 H2 HOH 2 204 8.915 -2.234 1.434 1.00 0.00 H
618
+ ATOM 616 O HOH 2 205 -9.614 1.406 -0.791 1.00 0.00 O
619
+ ATOM 617 H1 HOH 2 205 -9.378 1.025 -1.654 1.00 0.00 H
620
+ ATOM 618 H2 HOH 2 205 -9.084 0.870 -0.163 1.00 0.00 H
621
+ ATOM 619 O HOH 2 206 6.558 -4.051 1.592 1.00 0.00 O
622
+ ATOM 620 H1 HOH 2 206 6.702 -4.170 0.633 1.00 0.00 H
623
+ ATOM 621 H2 HOH 2 206 7.104 -3.270 1.803 1.00 0.00 H
624
+ ATOM 622 O HOH 2 207 7.131 -8.392 4.237 1.00 0.00 O
625
+ ATOM 623 H1 HOH 2 207 6.935 -8.579 5.170 1.00 0.00 H
626
+ ATOM 624 H2 HOH 2 207 7.211 -9.283 3.846 1.00 0.00 H
627
+ ATOM 625 O HOH 2 208 -3.170 -10.022 -2.100 1.00 0.00 O
628
+ ATOM 626 H1 HOH 2 208 -2.764 -10.475 -1.335 1.00 0.00 H
629
+ ATOM 627 H2 HOH 2 208 -2.518 -9.321 -2.268 1.00 0.00 H
630
+ ATOM 628 O HOH 2 209 8.387 7.939 -2.538 1.00 0.00 O
631
+ ATOM 629 H1 HOH 2 209 9.094 7.605 -3.115 1.00 0.00 H
632
+ ATOM 630 H2 HOH 2 209 8.115 8.745 -3.019 1.00 0.00 H
633
+ ATOM 631 O HOH 2 210 -9.286 -5.677 -1.909 1.00 0.00 O
634
+ ATOM 632 H1 HOH 2 210 -9.790 -5.696 -2.745 1.00 0.00 H
635
+ ATOM 633 H2 HOH 2 210 -9.690 -6.405 -1.396 1.00 0.00 H
636
+ ATOM 634 O HOH 2 211 10.592 -6.172 3.080 1.00 0.00 O
637
+ ATOM 635 H1 HOH 2 211 11.416 -5.792 2.694 1.00 0.00 H
638
+ ATOM 636 H2 HOH 2 211 10.113 -6.464 2.286 1.00 0.00 H
639
+ ATOM 637 O HOH 2 212 -5.003 1.257 -0.382 1.00 0.00 O
640
+ ATOM 638 H1 HOH 2 212 -4.836 0.486 0.203 1.00 0.00 H
641
+ ATOM 639 H2 HOH 2 212 -5.184 1.965 0.272 1.00 0.00 H
642
+ ATOM 640 O HOH 2 213 -5.074 -5.689 5.017 1.00 0.00 O
643
+ ATOM 641 H1 HOH 2 213 -4.742 -5.640 4.095 1.00 0.00 H
644
+ ATOM 642 H2 HOH 2 213 -5.439 -4.790 5.155 1.00 0.00 H
645
+ ATOM 643 O HOH 2 214 -11.245 -1.003 7.934 1.00 0.00 O
646
+ ATOM 644 H1 HOH 2 214 -11.678 -1.306 8.759 1.00 0.00 H
647
+ ATOM 645 H2 HOH 2 214 -11.780 -0.224 7.678 1.00 0.00 H
648
+ ATOM 646 O HOH 2 215 6.946 -9.040 7.001 1.00 0.00 O
649
+ ATOM 647 H1 HOH 2 215 7.917 -9.102 6.884 1.00 0.00 H
650
+ ATOM 648 H2 HOH 2 215 6.876 -8.379 7.714 1.00 0.00 H
651
+ ATOM 649 O HOH 2 216 -4.825 -4.472 -7.846 1.00 0.00 O
652
+ ATOM 650 H1 HOH 2 216 -4.664 -3.625 -7.382 1.00 0.00 H
653
+ ATOM 651 H2 HOH 2 216 -4.918 -4.181 -8.774 1.00 0.00 H
654
+ ATOM 652 O HOH 2 217 -8.159 -4.903 6.628 1.00 0.00 O
655
+ ATOM 653 H1 HOH 2 217 -7.345 -4.438 6.364 1.00 0.00 H
656
+ ATOM 654 H2 HOH 2 217 -8.802 -4.164 6.677 1.00 0.00 H
657
+ ATOM 655 O HOH 2 218 -7.190 -7.442 -2.370 1.00 0.00 O
658
+ ATOM 656 H1 HOH 2 218 -6.436 -7.348 -1.759 1.00 0.00 H
659
+ ATOM 657 H2 HOH 2 218 -7.820 -6.767 -2.061 1.00 0.00 H
660
+ ATOM 658 O HOH 2 219 5.359 -7.751 0.212 1.00 0.00 O
661
+ ATOM 659 H1 HOH 2 219 6.023 -8.028 -0.449 1.00 0.00 H
662
+ ATOM 660 H2 HOH 2 219 5.928 -7.355 0.906 1.00 0.00 H
663
+ ATOM 661 O HOH 2 220 7.037 -6.793 2.074 1.00 0.00 O
664
+ ATOM 662 H1 HOH 2 220 6.826 -5.868 2.293 1.00 0.00 H
665
+ ATOM 663 H2 HOH 2 220 7.022 -7.246 2.948 1.00 0.00 H
666
+ ATOM 664 O HOH 2 221 9.643 -7.562 -2.829 1.00 0.00 O
667
+ ATOM 665 H1 HOH 2 221 10.239 -8.326 -2.956 1.00 0.00 H
668
+ ATOM 666 H2 HOH 2 221 10.025 -6.912 -3.445 1.00 0.00 H
669
+ ATOM 667 O HOH 2 222 5.972 7.422 5.164 1.00 0.00 O
670
+ ATOM 668 H1 HOH 2 222 6.417 6.966 4.425 1.00 0.00 H
671
+ ATOM 669 H2 HOH 2 222 6.506 8.244 5.241 1.00 0.00 H
672
+ ATOM 670 O HOH 2 223 7.075 8.797 -0.213 1.00 0.00 O
673
+ ATOM 671 H1 HOH 2 223 6.164 8.446 -0.196 1.00 0.00 H
674
+ ATOM 672 H2 HOH 2 223 7.441 8.430 -1.039 1.00 0.00 H
675
+ ATOM 673 O HOH 2 224 10.691 6.045 0.367 1.00 0.00 O
676
+ ATOM 674 H1 HOH 2 224 10.949 5.139 0.617 1.00 0.00 H
677
+ ATOM 675 H2 HOH 2 224 9.824 5.909 -0.057 1.00 0.00 H
678
+ ATOM 676 O HOH 2 225 11.939 11.003 4.467 1.00 0.00 O
679
+ ATOM 677 H1 HOH 2 225 11.370 11.782 4.327 1.00 0.00 H
680
+ ATOM 678 H2 HOH 2 225 11.714 10.448 3.694 1.00 0.00 H
681
+ ATOM 679 O HOH 2 226 8.121 11.379 -0.341 1.00 0.00 O
682
+ ATOM 680 H1 HOH 2 226 7.829 10.456 -0.246 1.00 0.00 H
683
+ ATOM 681 H2 HOH 2 226 8.758 11.494 0.388 1.00 0.00 H
684
+ ATOM 682 O HOH 2 227 1.059 -4.895 7.879 1.00 0.00 O
685
+ ATOM 683 H1 HOH 2 227 0.629 -5.438 8.567 1.00 0.00 H
686
+ ATOM 684 H2 HOH 2 227 1.873 -4.588 8.325 1.00 0.00 H
687
+ ATOM 685 O HOH 2 228 10.987 9.659 2.250 1.00 0.00 O
688
+ ATOM 686 H1 HOH 2 228 10.127 9.192 2.280 1.00 0.00 H
689
+ ATOM 687 H2 HOH 2 228 11.487 9.142 1.585 1.00 0.00 H
690
+ ATOM 688 O HOH 2 229 7.239 11.094 3.045 1.00 0.00 O
691
+ ATOM 689 H1 HOH 2 229 7.745 10.351 2.665 1.00 0.00 H
692
+ ATOM 690 H2 HOH 2 229 6.361 10.980 2.633 1.00 0.00 H
693
+ ATOM 691 O HOH 2 230 -10.312 -9.388 -2.987 1.00 0.00 O
694
+ ATOM 692 H1 HOH 2 230 -10.362 -10.320 -3.247 1.00 0.00 H
695
+ ATOM 693 H2 HOH 2 230 -9.414 -9.153 -3.270 1.00 0.00 H
696
+ ATOM 694 O HOH 2 231 8.859 -9.868 -5.680 1.00 0.00 O
697
+ ATOM 695 H1 HOH 2 231 8.722 -10.379 -4.866 1.00 0.00 H
698
+ ATOM 696 H2 HOH 2 231 8.614 -10.519 -6.361 1.00 0.00 H
699
+ ATOM 697 O HOH 2 232 7.740 10.019 -4.186 1.00 0.00 O
700
+ ATOM 698 H1 HOH 2 232 6.824 10.103 -3.855 1.00 0.00 H
701
+ ATOM 699 H2 HOH 2 232 7.617 9.832 -5.135 1.00 0.00 H
702
+ ATOM 700 O HOH 2 233 -7.269 -7.932 -6.277 1.00 0.00 O
703
+ ATOM 701 H1 HOH 2 233 -8.017 -7.667 -6.833 1.00 0.00 H
704
+ ATOM 702 H2 HOH 2 233 -7.666 -8.519 -5.620 1.00 0.00 H
705
+ ATOM 703 O HOH 2 234 -7.726 9.821 -6.519 1.00 0.00 O
706
+ ATOM 704 H1 HOH 2 234 -8.338 9.968 -5.774 1.00 0.00 H
707
+ ATOM 705 H2 HOH 2 234 -8.111 10.348 -7.231 1.00 0.00 H
708
+ ATOM 706 O HOH 2 235 -9.463 -4.734 -6.474 1.00 0.00 O
709
+ ATOM 707 H1 HOH 2 235 -9.459 -5.521 -7.043 1.00 0.00 H
710
+ ATOM 708 H2 HOH 2 235 -8.501 -4.617 -6.286 1.00 0.00 H
711
+ TER 709 HOH 2 235
712
+ CONECT 1 2 3 4 5
713
+ CONECT 2 1
714
+ CONECT 3 1
715
+ CONECT 4 1
716
+ CONECT 5 1
717
+ END
advanced_simulation/methane_molecule_indices.npy ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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