Mercurial > repos > chemteam > vmd_hbonds

comparison hbonds/test-data/test.gro @ 0:8aa5e465b043 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/thatchristoph/vmd-cvs-github/tree/master/vmd commit a48d8046b8d9c8093daaa35bfedafa62fc5c5fd9"
author chemteam
date Thu, 24 Oct 2019 07:00:24 -0400
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:8aa5e465b043
1 Green Red Orange Magenta Azure Cyan Skyblue
2 1802
3 1BGLC C1 1 -0.078 0.146 0.038
4 1BGLC H1 2 -0.078 0.140 0.149
5 1BGLC O1 3 -0.134 0.271 0.005
6 1BGLC HO1 4 -0.126 0.281 -0.090
7 1BGLC C5 5 0.116 0.007 0.033
8 1BGLC H5 6 0.115 0.003 0.145
9 1BGLC O5 7 0.055 0.130 -0.011
10 1BGLC C2 8 -0.164 0.034 -0.017
11 1BGLC H2 9 -0.161 0.039 -0.129
12 1BGLC O2 10 -0.300 0.047 0.023
13 1BGLC HO2 11 -0.356 0.073 -0.051
14 1BGLC C3 12 -0.107 -0.100 0.026
15 1BGLC H3 13 -0.107 -0.103 0.137
16 1BGLC O3 14 -0.185 -0.208 -0.022
17 1BGLC HO3 15 -0.238 -0.241 0.052
18 1BGLC C4 16 0.036 -0.109 -0.022
19 1BGLC H4 17 0.037 -0.104 -0.134
20 1BGLC O4 18 0.095 -0.232 0.016
21 1BGLC HO4 19 0.066 -0.298 -0.049
22 1BGLC C6 20 0.260 0.008 -0.013
23 1BGLC H61 21 0.311 -0.086 0.018
24 1BGLC H62 22 0.265 0.014 -0.124
25 1BGLC O6 23 0.332 0.119 0.041
26 1BGLC HO6 24 0.295 0.199 0.002
27 1TIP3 OH2 25 -0.133 -0.342 -0.676
28 1TIP3 H1 26 -0.148 -0.245 -0.676
29 1TIP3 H2 27 -0.208 -0.372 -0.730
30 2TIP3 OH2 28 -0.275 -0.419 -0.266
31 2TIP3 H1 29 -0.241 -0.468 -0.188
32 2TIP3 H2 30 -0.319 -0.492 -0.315
33 3TIP3 OH2 31 -1.049 -0.481 -0.164
34 3TIP3 H1 32 -1.046 -0.555 -0.101
35 3TIP3 H2 33 -0.955 -0.470 -0.187
36 4TIP3 OH2 34 0.092 -0.139 -0.466
37 4TIP3 H1 35 0.055 -0.219 -0.425
38 4TIP3 H2 36 0.149 -0.107 -0.396
39 5TIP3 OH2 37 -0.942 0.021 -0.347
40 5TIP3 H1 38 -0.960 -0.072 -0.374
41 5TIP3 H2 39 -0.873 0.006 -0.281
42 6TIP3 OH2 40 -1.301 -0.677 -0.764
43 6TIP3 H1 41 -1.275 -0.593 -0.725
44 6TIP3 H2 42 -1.384 -0.696 -0.715
45 7TIP3 OH2 43 -1.191 -0.445 -0.529
46 7TIP3 H1 44 -1.148 -0.530 -0.507
47 7TIP3 H2 45 -1.116 -0.384 -0.532
48 8TIP3 OH2 46 -0.185 0.403 -0.441
49 8TIP3 H1 47 -0.148 0.326 -0.489
50 8TIP3 H2 48 -0.232 0.364 -0.366
51 9TIP3 OH2 49 -0.389 -0.168 -0.219
52 9TIP3 H1 50 -0.357 -0.252 -0.259
53 9TIP3 H2 51 -0.318 -0.156 -0.153
54 10TIP3 OH2 52 0.472 -1.028 -0.166
55 10TIP3 H1 53 0.486 -0.956 -0.102
56 10TIP3 H2 54 0.532 -1.002 -0.238
57 11TIP3 OH2 55 -0.108 -0.743 -0.254
58 11TIP3 H1 56 -0.100 -0.840 -0.239
59 11TIP3 H2 57 -0.131 -0.742 -0.349
60 12TIP3 OH2 58 -0.759 -0.942 -0.512
61 12TIP3 H1 59 -0.757 -0.855 -0.558
62 12TIP3 H2 60 -0.802 -0.997 -0.581
63 13TIP3 OH2 61 0.010 -0.901 -0.684
64 13TIP3 H1 62 0.058 -0.925 -0.601
65 13TIP3 H2 63 0.082 -0.857 -0.734
66 14TIP3 OH2 64 -1.087 -0.689 -0.462
67 14TIP3 H1 65 -1.035 -0.748 -0.405
68 14TIP3 H2 66 -1.075 -0.732 -0.549
69 15TIP3 OH2 67 -0.650 -0.546 -0.465
70 15TIP3 H1 68 -0.561 -0.579 -0.442
71 15TIP3 H2 69 -0.682 -0.615 -0.526
72 16TIP3 OH2 70 0.498 -0.853 0.055
73 16TIP3 H1 71 0.422 -0.796 0.031
74 16TIP3 H2 72 0.505 -0.834 0.150
75 17TIP3 OH2 73 -0.915 -1.025 -0.087
76 17TIP3 H1 74 -0.947 -0.972 -0.162
77 17TIP3 H2 75 -0.982 -1.002 -0.018
78 18TIP3 OH2 76 -0.183 -0.080 -0.751
79 18TIP3 H1 77 -0.207 -0.087 -0.845
80 18TIP3 H2 78 -0.233 -0.001 -0.725
81 19TIP3 OH2 79 -0.639 -0.251 -0.125
82 19TIP3 H1 80 -0.695 -0.177 -0.091
83 19TIP3 H2 81 -0.559 -0.202 -0.156
84 20TIP3 OH2 82 0.144 -0.946 -0.459
85 20TIP3 H1 83 0.144 -1.031 -0.411
86 20TIP3 H2 84 0.184 -0.886 -0.393
87 21TIP3 OH2 85 -0.936 -0.870 -0.316
88 21TIP3 H1 86 -0.877 -0.811 -0.264
89 21TIP3 H2 87 -0.871 -0.906 -0.381
90 22TIP3 OH2 88 -0.801 -0.044 -0.032
91 22TIP3 H1 89 -0.792 0.054 -0.025
92 22TIP3 H2 90 -0.892 -0.055 0.000
93 23TIP3 OH2 91 -1.144 -0.119 -0.905
94 23TIP3 H1 92 -1.179 -0.069 -0.982
95 23TIP3 H2 93 -1.191 -0.079 -0.831
96 24TIP3 OH2 94 0.224 -1.098 -0.062
97 24TIP3 H1 95 0.157 -1.104 -0.133
98 24TIP3 H2 96 0.303 -1.077 -0.116
99 25TIP3 OH2 97 -0.550 -1.277 -0.423
100 25TIP3 H1 98 -0.518 -1.369 -0.407
101 25TIP3 H2 99 -0.627 -1.272 -0.363
102 26TIP3 OH2 100 -0.048 0.243 -0.631
103 26TIP3 H1 101 -0.005 0.156 -0.650
104 26TIP3 H2 102 0.034 0.299 -0.622
105 27TIP3 OH2 103 0.077 0.010 -0.696
106 27TIP3 H1 104 0.002 -0.037 -0.736
107 27TIP3 H2 105 0.093 -0.045 -0.617
108 28TIP3 OH2 106 -0.294 -0.422 -0.891
109 28TIP3 H1 107 -0.363 -0.357 -0.916
110 28TIP3 H2 108 -0.237 -0.420 -0.969
111 29TIP3 OH2 109 -0.291 -0.582 -1.222
112 29TIP3 H1 110 -0.219 -0.552 -1.164
113 29TIP3 H2 111 -0.243 -0.611 -1.301
114 30TIP3 OH2 112 0.408 -0.441 -0.063
115 30TIP3 H1 113 0.358 -0.359 -0.070
116 30TIP3 H2 114 0.471 -0.430 -0.138
117 31TIP3 OH2 115 0.071 -0.404 -0.845
118 31TIP3 H1 116 0.003 -0.381 -0.778
119 31TIP3 H2 117 0.137 -0.447 -0.787
120 32TIP3 OH2 118 0.031 -0.596 0.135
121 32TIP3 H1 119 0.029 -0.515 0.190
122 32TIP3 H2 120 -0.038 -0.575 0.068
123 33TIP3 OH2 121 -0.788 -0.355 -0.611
124 33TIP3 H1 122 -0.813 -0.398 -0.696
125 33TIP3 H2 123 -0.734 -0.424 -0.567
126 34TIP3 OH2 124 -0.618 0.032 -0.359
127 34TIP3 H1 125 -0.645 0.020 -0.451
128 34TIP3 H2 126 -0.550 -0.036 -0.347
129 35TIP3 OH2 127 -0.789 -0.447 -0.247
130 35TIP3 H1 128 -0.735 -0.473 -0.324
131 35TIP3 H2 129 -0.733 -0.378 -0.204
132 36TIP3 OH2 130 -0.669 -0.082 0.226
133 36TIP3 H1 131 -0.720 -0.006 0.262
134 36TIP3 H2 132 -0.699 -0.080 0.134
135 37TIP3 OH2 133 -0.068 -0.494 -1.062
136 37TIP3 H1 134 -0.016 -0.456 -0.988
137 37TIP3 H2 135 -0.023 -0.453 -1.139
138 38TIP3 OH2 136 -0.978 -0.433 0.177
139 38TIP3 H1 137 -0.964 -0.346 0.220
140 38TIP3 H2 138 -1.072 -0.426 0.154
141 39TIP3 OH2 139 -0.308 0.169 -0.713
142 39TIP3 H1 140 -0.226 0.213 -0.683
143 39TIP3 H2 141 -0.326 0.213 -0.797
144 40TIP3 OH2 142 -0.853 0.121 0.265
145 40TIP3 H1 143 -0.842 0.176 0.185
146 40TIP3 H2 144 -0.938 0.150 0.301
147 41TIP3 OH2 145 0.323 -1.275 -1.005
148 41TIP3 H1 146 0.226 -1.270 -1.017
149 41TIP3 H2 147 0.355 -1.201 -1.061
150 42TIP3 OH2 148 -0.857 -0.454 -0.863
151 42TIP3 H1 149 -0.911 -0.394 -0.919
152 42TIP3 H2 150 -0.890 -0.540 -0.890
153 43TIP3 OH2 151 0.431 0.149 -1.191
154 43TIP3 H1 152 0.453 0.242 -1.212
155 43TIP3 H2 153 0.519 0.106 -1.196
156 44TIP3 OH2 154 -1.253 -0.228 0.031
157 44TIP3 H1 155 -1.315 -0.246 -0.042
158 44TIP3 H2 156 -1.262 -0.309 0.083
159 45TIP3 OH2 157 -1.265 0.094 -0.275
160 45TIP3 H1 158 -1.187 0.062 -0.322
161 45TIP3 H2 159 -1.224 0.126 -0.191
162 46TIP3 OH2 160 0.545 0.212 0.328
163 46TIP3 H1 161 0.523 0.167 0.246
164 46TIP3 H2 162 0.454 0.224 0.364
165 47TIP3 OH2 163 -0.331 0.449 -0.855
166 47TIP3 H1 164 -0.336 0.454 -0.952
167 47TIP3 H2 165 -0.359 0.538 -0.828
168 48TIP3 OH2 166 -0.951 0.433 -0.639
169 48TIP3 H1 167 -0.937 0.389 -0.553
170 48TIP3 H2 168 -1.003 0.361 -0.683
171 49TIP3 OH2 169 -0.060 0.420 -1.144
172 49TIP3 H1 170 -0.004 0.348 -1.180
173 49TIP3 H2 171 -0.042 0.409 -1.048
174 50TIP3 OH2 172 -0.058 0.412 -0.868
175 50TIP3 H1 173 -0.155 0.419 -0.857
176 50TIP3 H2 174 -0.035 0.349 -0.798
177 51TIP3 OH2 175 0.214 -0.709 0.331
178 51TIP3 H1 176 0.150 -0.670 0.269
179 51TIP3 H2 177 0.215 -0.802 0.303
180 52TIP3 OH2 178 -1.058 -0.041 0.078
181 52TIP3 H1 179 -1.025 -0.079 0.162
182 52TIP3 H2 180 -1.129 -0.106 0.056
183 53TIP3 OH2 181 -0.801 -1.238 -0.231
184 53TIP3 H1 182 -0.871 -1.243 -0.300
185 53TIP3 H2 183 -0.835 -1.164 -0.178
186 54TIP3 OH2 184 -0.354 -1.218 0.172
187 54TIP3 H1 185 -0.335 -1.301 0.221
188 54TIP3 H2 186 -0.427 -1.247 0.114
189 55TIP3 OH2 187 -0.036 -0.867 0.149
190 55TIP3 H1 188 -0.093 -0.877 0.229
191 55TIP3 H2 189 -0.025 -0.770 0.144
192 56TIP3 OH2 190 0.046 -0.387 -1.288
193 56TIP3 H1 191 -0.020 -0.361 -1.356
194 56TIP3 H2 192 0.082 -0.299 -1.265
195 57TIP3 OH2 193 -0.339 -1.017 -1.189
196 57TIP3 H1 194 -0.391 -1.042 -1.110
197 57TIP3 H2 195 -0.412 -0.990 -1.248
198 58TIP3 OH2 196 -0.790 -0.705 -0.149
199 58TIP3 H1 197 -0.859 -0.702 -0.079
200 58TIP3 H2 198 -0.789 -0.612 -0.179
201 59TIP3 OH2 199 -0.785 -0.707 -0.648
202 59TIP3 H1 200 -0.882 -0.714 -0.659
203 59TIP3 H2 201 -0.757 -0.733 -0.738
204 60TIP3 OH2 202 -0.243 -0.671 -0.784
205 60TIP3 H1 203 -0.265 -0.580 -0.816
206 60TIP3 H2 204 -0.176 -0.699 -0.849
207 61TIP3 OH2 205 -0.312 -0.660 0.317
208 61TIP3 H1 206 -0.358 -0.735 0.359
209 61TIP3 H2 207 -0.230 -0.658 0.370
210 62TIP3 OH2 208 -0.149 -0.735 -0.526
211 62TIP3 H1 209 -0.191 -0.694 -0.605
212 62TIP3 H2 210 -0.100 -0.806 -0.572
213 63TIP3 OH2 211 -1.007 -0.696 0.019
214 63TIP3 H1 212 -1.002 -0.647 0.101
215 63TIP3 H2 213 -1.043 -0.782 0.049
216 64TIP3 OH2 214 -0.609 -0.916 -1.323
217 64TIP3 H1 215 -0.661 -0.958 -1.252
218 64TIP3 H2 216 -0.674 -0.853 -1.360
219 65TIP3 OH2 217 -1.298 -1.018 -0.632
220 65TIP3 H1 218 -1.262 -1.020 -0.541
221 65TIP3 H2 219 -1.239 -0.951 -0.670
222 66TIP3 OH2 220 -1.243 -0.876 -1.057
223 66TIP3 H1 221 -1.167 -0.827 -1.095
224 66TIP3 H2 222 -1.304 -0.871 -1.131
225 67TIP3 OH2 223 -0.173 -0.576 -0.053
226 67TIP3 H1 224 -0.139 -0.635 -0.124
227 67TIP3 H2 225 -0.242 -0.634 -0.015
228 68TIP3 OH2 226 -0.477 -0.925 -0.558
229 68TIP3 H1 227 -0.567 -0.949 -0.530
230 68TIP3 H2 228 -0.423 -0.980 -0.497
231 69TIP3 OH2 229 -1.043 -0.800 -0.708
232 69TIP3 H1 230 -1.108 -0.778 -0.777
233 69TIP3 H2 231 -1.006 -0.886 -0.738
234 70TIP3 OH2 232 -0.727 -0.794 -0.900
235 70TIP3 H1 233 -0.630 -0.794 -0.886
236 70TIP3 H2 234 -0.738 -0.740 -0.982
237 71TIP3 OH2 235 -0.130 -1.013 -0.228
238 71TIP3 H1 236 -0.180 -1.017 -0.144
239 71TIP3 H2 237 -0.192 -1.052 -0.292
240 72TIP3 OH2 238 -0.785 -0.661 -1.128
241 72TIP3 H1 239 -0.859 -0.681 -1.187
242 72TIP3 H2 240 -0.715 -0.634 -1.190
243 73TIP3 OH2 241 0.264 0.521 0.407
244 73TIP3 H1 242 0.291 0.564 0.324
245 73TIP3 H2 243 0.336 0.546 0.467
246 74TIP3 OH2 244 -0.975 -0.189 0.313
247 74TIP3 H1 245 -0.896 -0.175 0.368
248 74TIP3 H2 246 -1.046 -0.181 0.379
249 75TIP3 OH2 247 -0.407 -0.649 -0.364
250 75TIP3 H1 248 -0.352 -0.709 -0.418
251 75TIP3 H2 249 -0.441 -0.710 -0.296
252 76TIP3 OH2 250 -0.911 -1.050 -0.726
253 76TIP3 H1 251 -0.970 -1.128 -0.716
254 76TIP3 H2 252 -0.829 -1.092 -0.758
255 77TIP3 OH2 253 -0.528 -0.794 -0.160
256 77TIP3 H1 254 -0.614 -0.747 -0.148
257 77TIP3 H2 255 -0.477 -0.767 -0.082
258 78TIP3 OH2 256 -0.487 -0.230 -0.957
259 78TIP3 H1 257 -0.557 -0.277 -1.008
260 78TIP3 H2 258 -0.535 -0.211 -0.873
261 79TIP3 OH2 259 -0.071 -0.954 -1.175
262 79TIP3 H1 260 -0.166 -0.978 -1.186
263 79TIP3 H2 261 -0.077 -0.879 -1.112
264 80TIP3 OH2 262 -0.045 -0.758 -0.977
265 80TIP3 H1 263 0.043 -0.763 -0.937
266 80TIP3 H2 264 -0.044 -0.668 -1.016
267 81TIP3 OH2 265 -0.941 -0.251 -0.406
268 81TIP3 H1 266 -0.891 -0.279 -0.486
269 81TIP3 H2 267 -0.911 -0.315 -0.341
270 82TIP3 OH2 268 -0.271 -0.082 -1.009
271 82TIP3 H1 269 -0.306 0.010 -1.006
272 82TIP3 H2 270 -0.354 -0.134 -0.996
273 83TIP3 OH2 271 -1.272 -0.450 0.198
274 83TIP3 H1 272 -1.236 -0.488 0.282
275 83TIP3 H2 273 -1.347 -0.510 0.179
276 84TIP3 OH2 274 -0.523 -0.487 0.353
277 84TIP3 H1 275 -0.582 -0.511 0.280
278 84TIP3 H2 276 -0.442 -0.539 0.331
279 85TIP3 OH2 277 0.434 -0.698 -0.993
280 85TIP3 H1 278 0.398 -0.720 -1.082
281 85TIP3 H2 279 0.454 -0.604 -1.010
282 86TIP3 OH2 280 0.466 -0.137 0.269
283 86TIP3 H1 281 0.403 -0.065 0.257
284 86TIP3 H2 282 0.514 -0.139 0.184
285 87TIP3 OH2 283 0.320 0.164 -0.940
286 87TIP3 H1 284 0.253 0.096 -0.923
287 87TIP3 H2 285 0.344 0.146 -1.034
288 88TIP3 OH2 286 0.015 -0.345 -0.292
289 88TIP3 H1 287 -0.081 -0.359 -0.288
290 88TIP3 H2 288 0.044 -0.425 -0.340
291 89TIP3 OH2 289 -0.718 0.061 -0.630
292 89TIP3 H1 290 -0.690 0.085 -0.720
293 89TIP3 H2 291 -0.814 0.052 -0.640
294 90TIP3 OH2 292 -1.194 -0.447 -1.181
295 90TIP3 H1 293 -1.127 -0.400 -1.128
296 90TIP3 H2 294 -1.277 -0.414 -1.143
297 91TIP3 OH2 295 -0.626 -0.175 -0.736
298 91TIP3 H1 296 -0.644 -0.100 -0.677
299 91TIP3 H2 297 -0.683 -0.244 -0.695
300 92TIP3 OH2 298 -0.506 0.268 -0.046
301 92TIP3 H1 299 -0.442 0.331 -0.083
302 92TIP3 H2 300 -0.465 0.250 0.040
303 93TIP3 OH2 301 -0.688 0.339 -0.731
304 93TIP3 H1 302 -0.743 0.296 -0.665
305 93TIP3 H2 303 -0.600 0.328 -0.692
306 94TIP3 OH2 304 0.080 -0.111 -1.239
307 94TIP3 H1 305 0.104 -0.117 -1.143
308 94TIP3 H2 306 -0.015 -0.089 -1.235
309 95TIP3 OH2 307 0.505 0.418 -1.200
310 95TIP3 H1 308 0.568 0.484 -1.165
311 95TIP3 H2 309 0.421 0.456 -1.164
312 96TIP3 OH2 310 -1.090 -0.943 0.124
313 96TIP3 H1 311 -1.168 -0.910 0.172
314 96TIP3 H2 312 -1.072 -1.024 0.175
315 97TIP3 OH2 313 0.164 -0.180 -0.994
316 97TIP3 H1 314 0.121 -0.248 -0.939
317 97TIP3 H2 315 0.256 -0.186 -0.962
318 98TIP3 OH2 316 -1.130 0.205 -0.057
319 98TIP3 H1 317 -1.101 0.124 -0.009
320 98TIP3 H2 318 -1.108 0.273 0.009
321 99TIP3 OH2 319 -0.492 0.016 -1.308
322 99TIP3 H1 320 -0.511 -0.027 -1.393
323 99TIP3 H2 321 -0.580 0.016 -1.266
324 100TIP3 OH2 322 -0.683 0.036 -1.058
325 100TIP3 H1 323 -0.617 -0.013 -1.009
326 100TIP3 H2 324 -0.656 0.129 -1.043
327 101TIP3 OH2 325 -1.003 -0.307 -1.042
328 101TIP3 H1 326 -1.045 -0.234 -0.990
329 101TIP3 H2 327 -0.954 -0.258 -1.111
330 102TIP3 OH2 328 -0.247 -1.005 0.026
331 102TIP3 H1 329 -0.163 -0.981 0.069
332 102TIP3 H2 330 -0.279 -1.081 0.081
333 103TIP3 OH2 331 -0.122 -1.054 -0.863
334 103TIP3 H1 332 -0.128 -0.987 -0.933
335 103TIP3 H2 333 -0.080 -1.001 -0.792
336 104TIP3 OH2 334 -0.372 0.169 -1.005
337 104TIP3 H1 335 -0.456 0.220 -1.003
338 104TIP3 H2 336 -0.337 0.197 -1.092
339 105TIP3 OH2 337 -0.468 -0.825 -0.811
340 105TIP3 H1 338 -0.391 -0.765 -0.803
341 105TIP3 H2 339 -0.472 -0.858 -0.718
342 106TIP3 OH2 340 -0.359 -0.748 0.054
343 106TIP3 H1 341 -0.350 -0.724 0.148
344 106TIP3 H2 342 -0.329 -0.841 0.052
345 107TIP3 OH2 343 -0.348 -1.178 -0.761
346 107TIP3 H1 344 -0.345 -1.135 -0.674
347 107TIP3 H2 345 -0.268 -1.139 -0.802
348 108TIP3 OH2 346 -0.614 0.294 -0.995
349 108TIP3 H1 347 -0.615 0.383 -1.036
350 108TIP3 H2 348 -0.642 0.314 -0.904
351 109TIP3 OH2 349 -0.751 -1.009 -1.088
352 109TIP3 H1 350 -0.769 -0.938 -1.023
353 109TIP3 H2 351 -0.670 -1.047 -1.049
354 110TIP3 OH2 352 0.217 -0.955 0.184
355 110TIP3 H1 353 0.121 -0.937 0.173
356 110TIP3 H2 354 0.236 -0.987 0.093
357 111TIP3 OH2 355 0.089 -0.582 -0.428
358 111TIP3 H1 356 0.005 -0.629 -0.443
359 111TIP3 H2 357 0.137 -0.645 -0.370
360 112TIP3 OH2 358 -0.933 0.025 -1.172
361 112TIP3 H1 359 -0.849 0.032 -1.120
362 112TIP3 H2 360 -0.907 -0.052 -1.226
363 113TIP3 OH2 361 -1.095 -0.714 -1.229
364 113TIP3 H1 362 -1.118 -0.619 -1.221
365 113TIP3 H2 363 -1.096 -0.726 -1.326
366 114TIP3 OH2 364 0.234 0.370 -0.243
367 114TIP3 H1 365 0.217 0.437 -0.313
368 114TIP3 H2 366 0.332 0.370 -0.242
369 115TIP3 OH2 367 -1.015 -1.251 -0.408
370 115TIP3 H1 368 -1.022 -1.245 -0.505
371 115TIP3 H2 369 -1.053 -1.341 -0.396
372 116TIP3 OH2 370 -1.082 0.228 -0.753
373 116TIP3 H1 371 -1.162 0.239 -0.697
374 116TIP3 H2 372 -1.115 0.252 -0.842
375 117TIP3 OH2 373 -1.166 0.448 0.403
376 117TIP3 H1 374 -1.107 0.439 0.481
377 117TIP3 H2 375 -1.161 0.356 0.371
378 118TIP3 OH2 376 -0.335 0.235 -1.273
379 118TIP3 H1 377 -0.401 0.165 -1.291
380 118TIP3 H2 378 -0.279 0.226 -1.351
381 119TIP3 OH2 379 -0.028 0.080 0.391
382 119TIP3 H1 380 -0.098 0.030 0.438
383 119TIP3 H2 381 -0.002 0.142 0.461
384 120TIP3 OH2 382 0.111 0.223 -1.233
385 120TIP3 H1 383 0.141 0.133 -1.246
386 120TIP3 H2 384 0.168 0.273 -1.295
387 121TIP3 OH2 385 -1.196 -0.215 0.482
388 121TIP3 H1 386 -1.172 -0.309 0.476
389 121TIP3 H2 387 -1.284 -0.218 0.440
390 122TIP3 OH2 388 -0.832 -0.214 -1.257
391 122TIP3 H1 389 -0.766 -0.263 -1.204
392 122TIP3 H2 390 -0.815 -0.254 -1.346
393 123TIP3 OH2 391 -0.563 -0.223 0.436
394 123TIP3 H1 392 -0.581 -0.168 0.357
395 123TIP3 H2 393 -0.538 -0.309 0.397
396 124TIP3 OH2 394 -0.190 -0.086 -1.266
397 124TIP3 H1 395 -0.220 -0.097 -1.174
398 124TIP3 H2 396 -0.270 -0.054 -1.309
399 125TIP3 OH2 397 -1.130 -0.486 0.442
400 125TIP3 H1 398 -1.038 -0.508 0.425
401 125TIP3 H2 399 -1.134 -0.485 0.540
402 126TIP3 OH2 400 -0.674 -0.376 -1.091
403 126TIP3 H1 401 -0.725 -0.431 -1.030
404 126TIP3 H2 402 -0.629 -0.443 -1.147
405 127TIP3 OH2 403 -0.748 -0.590 0.170
406 127TIP3 H1 404 -0.823 -0.526 0.169
407 127TIP3 H2 405 -0.685 -0.545 0.108
408 128TIP3 OH2 406 -0.562 -0.564 -1.257
409 128TIP3 H1 407 -0.566 -0.607 -1.344
410 128TIP3 H2 408 -0.465 -0.566 -1.239
411 129TIP3 OH2 409 -0.219 -0.309 0.510
412 129TIP3 H1 410 -0.143 -0.363 0.488
413 129TIP3 H2 411 -0.279 -0.374 0.550
414 130TIP3 OH2 412 -0.687 -0.843 0.249
415 130TIP3 H1 413 -0.680 -0.896 0.167
416 130TIP3 H2 414 -0.709 -0.754 0.213
417 131TIP3 OH2 415 -0.662 -0.978 0.006
418 131TIP3 H1 416 -0.615 -0.928 -0.064
419 131TIP3 H2 417 -0.752 -0.987 -0.032
420 132TIP3 OH2 418 -0.558 -0.466 0.025
421 132TIP3 H1 419 -0.465 -0.473 0.003
422 132TIP3 H2 420 -0.586 -0.386 -0.024
423 133TIP3 OH2 421 -0.094 -0.678 0.496
424 133TIP3 H1 422 -0.058 -0.767 0.483
425 133TIP3 H2 423 -0.015 -0.627 0.522
426 134TIP3 OH2 424 0.064 -0.379 0.305
427 134TIP3 H1 425 0.044 -0.297 0.257
428 134TIP3 H2 426 0.163 -0.375 0.305
429 135TIP3 OH2 427 -0.846 -0.779 0.479
430 135TIP3 H1 428 -0.928 -0.830 0.468
431 135TIP3 H2 429 -0.803 -0.790 0.391
432 136TIP3 OH2 430 -0.589 -1.242 0.018
433 136TIP3 H1 431 -0.604 -1.146 0.026
434 136TIP3 H2 432 -0.614 -1.257 -0.074
435 137TIP3 OH2 433 -0.459 -0.874 0.405
436 137TIP3 H1 434 -0.503 -0.893 0.490
437 137TIP3 H2 435 -0.538 -0.867 0.347
438 138TIP3 OH2 436 -0.186 -0.928 0.361
439 138TIP3 H1 437 -0.281 -0.932 0.386
440 138TIP3 H2 438 -0.145 -0.994 0.421
441 139TIP3 OH2 439 -0.035 -1.084 0.535
442 139TIP3 H1 440 -0.070 -1.172 0.552
443 139TIP3 H2 441 -0.059 -1.035 0.617
444 140TIP3 OH2 442 -1.054 -0.954 0.462
445 140TIP3 H1 443 -1.053 -1.031 0.401
446 140TIP3 H2 444 -1.042 -1.000 0.548
447 141TIP3 OH2 445 -0.504 -1.161 0.491
448 141TIP3 H1 446 -0.479 -1.149 0.399
449 141TIP3 H2 447 -0.568 -1.088 0.506
450 142TIP3 OH2 448 -0.586 0.554 -1.080
451 142TIP3 H1 449 -0.491 0.537 -1.099
452 142TIP3 H2 450 -0.608 0.614 -1.152
453 143TIP3 OH2 451 -1.211 -0.010 -1.149
454 143TIP3 H1 452 -1.117 0.017 -1.155
455 143TIP3 H2 453 -1.224 -0.045 -1.238
456 144TIP3 OH2 454 -1.244 0.306 -0.531
457 144TIP3 H1 455 -1.336 0.287 -0.506
458 144TIP3 H2 456 -1.204 0.320 -0.443
459 145TIP3 OH2 457 0.504 0.403 -0.214
460 145TIP3 H1 458 0.517 0.469 -0.144
461 145TIP3 H2 459 0.592 0.404 -0.257
462 146TIP3 OH2 460 0.291 -0.085 0.558
463 146TIP3 H1 461 0.202 -0.066 0.594
464 146TIP3 H2 462 0.341 -0.010 0.596
465 147TIP3 OH2 463 0.428 -0.242 -0.904
466 147TIP3 H1 464 0.501 -0.178 -0.899
467 147TIP3 H2 465 0.447 -0.300 -0.827
468 148TIP3 OH2 466 0.484 -0.445 -0.719
469 148TIP3 H1 467 0.397 -0.479 -0.688
470 148TIP3 H2 468 0.533 -0.431 -0.635
471 149TIP3 OH2 469 0.483 -0.150 -0.200
472 149TIP3 H1 470 0.521 -0.226 -0.250
473 149TIP3 H2 471 0.514 -0.073 -0.252
474 150TIP3 OH2 472 0.475 -0.440 -1.084
475 150TIP3 H1 473 0.407 -0.420 -1.149
476 150TIP3 H2 474 0.458 -0.369 -1.018
477 151TIP3 OH2 475 0.340 -0.726 -1.243
478 151TIP3 H1 476 0.321 -0.669 -1.319
479 151TIP3 H2 477 0.287 -0.806 -1.265
480 152TIP3 OH2 478 0.230 -0.553 -0.666
481 152TIP3 H1 479 0.218 -0.644 -0.696
482 152TIP3 H2 480 0.184 -0.554 -0.579
483 153TIP3 OH2 481 -1.283 -0.390 -0.272
484 153TIP3 H1 482 -1.257 -0.380 -0.365
485 153TIP3 H2 483 -1.196 -0.403 -0.228
486 154TIP3 OH2 484 0.333 -0.370 0.313
487 154TIP3 H1 485 0.393 -0.443 0.287
488 154TIP3 H2 486 0.387 -0.290 0.292
489 155TIP3 OH2 487 0.463 -0.606 0.279
490 155TIP3 H1 488 0.374 -0.642 0.299
491 155TIP3 H2 489 0.519 -0.680 0.311
492 156TIP3 OH2 490 0.176 -0.943 -1.290
493 156TIP3 H1 491 0.233 -1.012 -1.251
494 156TIP3 H2 492 0.092 -0.956 -1.241
495 157TIP3 OH2 493 0.213 -0.796 -0.841
496 157TIP3 H1 494 0.248 -0.888 -0.831
497 157TIP3 H2 495 0.288 -0.756 -0.890
498 158TIP3 OH2 496 0.251 -0.759 -0.282
499 158TIP3 H1 497 0.348 -0.751 -0.297
500 158TIP3 H2 498 0.248 -0.745 -0.186
501 159TIP3 OH2 499 0.287 -0.683 -0.012
502 159TIP3 H1 500 0.203 -0.656 0.030
503 159TIP3 H2 501 0.331 -0.595 -0.026
504 160TIP3 OH2 502 -1.271 -0.870 0.322
505 160TIP3 H1 503 -1.195 -0.890 0.381
506 160TIP3 H2 504 -1.344 -0.893 0.382
507 161TIP3 OH2 505 0.576 -1.222 0.494
508 161TIP3 H1 506 0.534 -1.308 0.472
509 161TIP3 H2 507 0.525 -1.162 0.435
510 162TIP3 OH2 508 0.294 -1.060 -0.804
511 162TIP3 H1 509 0.300 -1.103 -0.717
512 162TIP3 H2 510 0.266 -1.133 -0.860
513 163TIP3 OH2 511 -1.163 -1.017 -0.397
514 163TIP3 H1 512 -1.118 -1.102 -0.383
515 163TIP3 H2 513 -1.102 -0.956 -0.354
516 164TIP3 OH2 514 -1.330 -0.655 -0.324
517 164TIP3 H1 515 -1.242 -0.678 -0.359
518 164TIP3 H2 516 -1.314 -0.564 -0.291
519 165TIP3 OH2 517 0.434 -1.071 0.319
520 165TIP3 H1 518 0.350 -1.023 0.306
521 165TIP3 H2 519 0.425 -1.136 0.247
522 166TIP3 OH2 520 0.410 -1.065 -1.151
523 166TIP3 H1 521 0.436 -1.086 -1.243
524 166TIP3 H2 522 0.490 -1.019 -1.119
525 167TIP3 OH2 523 -1.336 -1.101 -0.930
526 167TIP3 H1 524 -1.335 -1.084 -0.835
527 167TIP3 H2 525 -1.283 -1.026 -0.966
528 168TIP3 OH2 526 0.162 0.413 -0.644
529 168TIP3 H1 527 0.235 0.415 -0.709
530 168TIP3 H2 528 0.198 0.466 -0.571
531 169TIP3 OH2 529 -1.126 0.178 0.368
532 169TIP3 H1 530 -1.186 0.115 0.326
533 169TIP3 H2 531 -1.150 0.166 0.462
534 170TIP3 OH2 532 -0.778 0.230 0.012
535 170TIP3 H1 533 -0.802 0.324 -0.005
536 170TIP3 H2 534 -0.680 0.237 0.004
537 171TIP3 OH2 535 -0.419 0.380 0.299
538 171TIP3 H1 536 -0.399 0.318 0.373
539 171TIP3 H2 537 -0.330 0.416 0.282
540 172TIP3 OH2 538 -0.173 0.491 0.238
541 172TIP3 H1 539 -0.120 0.422 0.196
542 172TIP3 H2 540 -0.116 0.517 0.314
543 173TIP3 OH2 541 0.371 -1.247 0.119
544 173TIP3 H1 542 0.309 -1.196 0.063
545 173TIP3 H2 543 0.317 -1.325 0.141
546 174TIP3 OH2 544 -1.107 0.526 0.048
547 174TIP3 H1 545 -1.202 0.546 0.037
548 174TIP3 H2 546 -1.087 0.580 0.127
549 175TIP3 OH2 547 -0.838 0.495 -0.041
550 175TIP3 H1 548 -0.932 0.509 -0.016
551 175TIP3 H2 549 -0.833 0.543 -0.126
552 176TIP3 OH2 550 -0.349 0.457 -0.176
553 176TIP3 H1 551 -0.400 0.518 -0.229
554 176TIP3 H2 552 -0.322 0.515 -0.101
555 177TIP3 OH2 553 0.166 0.484 -0.007
556 177TIP3 H1 554 0.122 0.558 -0.050
557 177TIP3 H2 555 0.180 0.424 -0.083
558 178TIP3 OH2 556 -1.112 0.371 -0.287
559 178TIP3 H1 557 -1.122 0.322 -0.202
560 178TIP3 H2 558 -1.027 0.336 -0.319
561 179TIP3 OH2 559 -0.886 0.282 -0.419
562 179TIP3 H1 560 -0.904 0.186 -0.403
563 179TIP3 H2 561 -0.800 0.292 -0.373
564 180TIP3 OH2 562 -0.641 0.296 -0.298
565 180TIP3 H1 563 -0.624 0.201 -0.321
566 180TIP3 H2 564 -0.607 0.296 -0.207
567 181TIP3 OH2 565 -0.317 -1.116 -0.428
568 181TIP3 H1 566 -0.388 -1.183 -0.418
569 181TIP3 H2 567 -0.241 -1.170 -0.460
570 182TIP3 OH2 568 0.198 -1.194 -0.357
571 182TIP3 H1 569 0.265 -1.195 -0.428
572 182TIP3 H2 570 0.159 -1.283 -0.369
573 183TIP3 OH2 571 0.369 -1.225 -0.577
574 183TIP3 H1 572 0.433 -1.298 -0.576
575 183TIP3 H2 573 0.432 -1.148 -0.574
576 184TIP3 OH2 574 -1.077 -1.273 -0.678
577 184TIP3 H1 575 -1.174 -1.283 -0.669
578 184TIP3 H2 576 -1.055 -1.357 -0.723
579 185TIP3 OH2 577 -1.214 -1.279 -1.125
580 185TIP3 H1 578 -1.135 -1.224 -1.144
581 185TIP3 H2 579 -1.253 -1.230 -1.050
582 186TIP3 OH2 580 -0.628 -1.198 -0.683
583 186TIP3 H1 581 -0.539 -1.215 -0.716
584 186TIP3 H2 582 -0.618 -1.229 -0.591
585 187TIP3 OH2 583 -0.098 -1.252 -0.523
586 187TIP3 H1 584 -0.033 -1.229 -0.591
587 187TIP3 H2 585 -0.047 -1.314 -0.470
588 188TIP3 OH2 586 0.055 -1.253 -0.947
589 188TIP3 H1 587 -0.009 -1.181 -0.932
590 188TIP3 H2 588 0.070 -1.287 -0.856
591 189TIP3 OH2 589 -1.160 0.347 -0.992
592 189TIP3 H1 590 -1.251 0.314 -1.004
593 189TIP3 H2 591 -1.175 0.443 -0.999
594 190TIP3 OH2 592 -0.994 -1.126 -1.186
595 190TIP3 H1 593 -0.976 -1.101 -1.277
596 190TIP3 H2 594 -0.914 -1.094 -1.141
597 191TIP3 OH2 595 -0.501 -1.049 -0.966
598 191TIP3 H1 596 -0.472 -1.112 -0.897
599 191TIP3 H2 597 -0.491 -0.964 -0.917
600 192TIP3 OH2 598 -0.329 0.468 -1.129
601 192TIP3 H1 599 -0.231 0.475 -1.138
602 192TIP3 H2 600 -0.342 0.392 -1.190
603 193TIP3 OH2 601 0.364 0.411 -0.839
604 193TIP3 H1 602 0.349 0.318 -0.870
605 193TIP3 H2 603 0.348 0.460 -0.922
606 194TIP3 OH2 604 -1.047 -1.173 0.300
607 194TIP3 H1 605 -1.115 -1.239 0.284
608 194TIP3 H2 606 -0.983 -1.223 0.357
609 195TIP3 OH2 607 -0.867 -1.313 0.461
610 195TIP3 H1 608 -0.772 -1.311 0.482
611 195TIP3 H2 609 -0.884 -1.409 0.472
612 196TIP3 OH2 610 -0.988 0.297 -1.221
613 196TIP3 H1 611 -1.042 0.310 -1.141
614 196TIP3 H2 612 -0.958 0.205 -1.210
615 197TIP3 OH2 613 0.278 0.248 0.376
616 197TIP3 H1 614 0.203 0.218 0.323
617 197TIP3 H2 615 0.260 0.344 0.385
618 198TIP3 OH2 616 0.827 -0.485 -0.156
619 198TIP3 H1 617 0.835 -0.549 -0.083
620 198TIP3 H2 618 0.921 -0.469 -0.178
621 199TIP3 OH2 619 0.947 -0.028 -0.340
622 199TIP3 H1 620 0.910 -0.114 -0.365
623 199TIP3 H2 621 1.042 -0.051 -0.328
624 200TIP3 OH2 622 0.631 -0.674 -0.793
625 200TIP3 H1 623 0.601 -0.586 -0.766
626 200TIP3 H2 624 0.558 -0.698 -0.853
627 201TIP3 OH2 625 0.682 -0.434 -0.513
628 201TIP3 H1 626 0.715 -0.525 -0.498
629 201TIP3 H2 627 0.763 -0.381 -0.496
630 202TIP3 OH2 628 1.069 -0.974 -0.518
631 202TIP3 H1 629 1.127 -0.909 -0.560
632 202TIP3 H2 630 1.024 -1.012 -0.595
633 203TIP3 OH2 631 0.756 -0.695 -0.451
634 203TIP3 H1 632 0.816 -0.744 -0.391
635 203TIP3 H2 633 0.791 -0.724 -0.538
636 204TIP3 OH2 634 1.179 -0.550 -0.479
637 204TIP3 H1 635 1.250 -0.593 -0.425
638 204TIP3 H2 636 1.162 -0.622 -0.543
639 205TIP3 OH2 637 0.965 -1.021 -0.085
640 205TIP3 H1 638 0.935 -0.967 -0.161
641 205TIP3 H2 639 0.895 -0.998 -0.019
642 206TIP3 OH2 640 1.200 -0.242 -0.118
643 206TIP3 H1 641 1.160 -0.170 -0.065
644 206TIP3 H2 642 1.222 -0.193 -0.200
645 207TIP3 OH2 643 0.927 -0.870 -0.313
646 207TIP3 H1 644 0.993 -0.818 -0.263
647 207TIP3 H2 645 0.984 -0.912 -0.382
648 208TIP3 OH2 646 1.082 -0.038 0.014
649 208TIP3 H1 647 1.089 0.058 -0.006
650 208TIP3 H2 648 0.986 -0.044 0.034
651 209TIP3 OH2 649 0.656 -0.077 -0.922
652 209TIP3 H1 650 0.650 -0.029 -1.007
653 209TIP3 H2 651 0.677 -0.004 -0.859
654 210TIP3 OH2 652 1.103 -0.328 -0.624
655 210TIP3 H1 653 1.086 -0.359 -0.715
656 210TIP3 H2 654 1.145 -0.407 -0.582
657 211TIP3 OH2 655 1.224 -0.074 -0.332
658 211TIP3 H1 656 1.246 -0.104 -0.422
659 211TIP3 H2 657 1.302 -0.016 -0.314
660 212TIP3 OH2 658 1.089 -0.460 -0.230
661 212TIP3 H1 659 1.137 -0.475 -0.315
662 212TIP3 H2 660 1.143 -0.387 -0.191
663 213TIP3 OH2 661 1.220 -0.021 0.252
664 213TIP3 H1 662 1.161 0.053 0.278
665 213TIP3 H2 663 1.186 -0.036 0.161
666 214TIP3 OH2 664 0.924 -0.440 0.200
667 214TIP3 H1 665 0.930 -0.349 0.236
668 214TIP3 H2 666 0.834 -0.436 0.161
669 215TIP3 OH2 667 1.033 0.176 0.287
670 215TIP3 H1 668 1.019 0.198 0.193
671 215TIP3 H2 669 0.942 0.150 0.317
672 216TIP3 OH2 670 1.024 -0.422 -0.878
673 216TIP3 H1 671 0.965 -0.356 -0.921
674 216TIP3 H2 672 0.968 -0.501 -0.880
675 217TIP3 OH2 673 0.607 -0.181 0.043
676 217TIP3 H1 674 0.564 -0.176 -0.045
677 217TIP3 H2 675 0.623 -0.278 0.053
678 218TIP3 OH2 676 0.604 0.083 -0.296
679 218TIP3 H1 677 0.698 0.072 -0.281
680 218TIP3 H2 678 0.579 0.143 -0.224
681 219TIP3 OH2 679 0.899 0.336 -0.665
682 219TIP3 H1 680 0.920 0.300 -0.576
683 219TIP3 H2 681 0.837 0.268 -0.698
684 220TIP3 OH2 682 0.822 -0.022 0.100
685 220TIP3 H1 683 0.845 -0.062 0.187
686 220TIP3 H2 684 0.743 -0.076 0.077
687 221TIP3 OH2 685 1.058 -1.247 -0.213
688 221TIP3 H1 686 1.002 -1.240 -0.293
689 221TIP3 H2 687 1.028 -1.166 -0.165
690 222TIP3 OH2 688 1.076 -0.726 -0.138
691 222TIP3 H1 689 1.009 -0.710 -0.068
692 222TIP3 H2 690 1.093 -0.636 -0.172
693 223TIP3 OH2 691 1.132 -0.744 -0.670
694 223TIP3 H1 692 1.034 -0.743 -0.666
695 223TIP3 H2 693 1.144 -0.776 -0.762
696 224TIP3 OH2 694 0.870 -0.685 0.036
697 224TIP3 H1 695 0.878 -0.652 0.127
698 224TIP3 H2 696 0.832 -0.775 0.051
699 225TIP3 OH2 697 1.216 -0.886 -1.264
700 225TIP3 H1 698 1.187 -0.960 -1.207
701 225TIP3 H2 699 1.158 -0.896 -1.340
702 226TIP3 OH2 700 0.544 -1.023 -0.578
703 226TIP3 H1 701 0.591 -1.014 -0.493
704 226TIP3 H2 702 0.579 -0.950 -0.629
705 227TIP3 OH2 703 0.613 -0.912 -1.038
706 227TIP3 H1 704 0.684 -0.870 -1.091
707 227TIP3 H2 705 0.557 -0.835 -1.019
708 228TIP3 OH2 706 0.861 -0.781 -0.688
709 228TIP3 H1 707 0.783 -0.749 -0.740
710 228TIP3 H2 708 0.867 -0.875 -0.715
711 229TIP3 OH2 709 1.191 -0.790 -0.931
712 229TIP3 H1 710 1.287 -0.771 -0.923
713 229TIP3 H2 711 1.166 -0.729 -1.003
714 230TIP3 OH2 712 1.114 -0.652 -1.158
715 230TIP3 H1 713 1.023 -0.657 -1.189
716 230TIP3 H2 714 1.158 -0.720 -1.214
717 231TIP3 OH2 715 0.899 -0.195 0.331
718 231TIP3 H1 716 0.964 -0.203 0.403
719 231TIP3 H2 717 0.819 -0.171 0.381
720 232TIP3 OH2 718 0.930 -1.043 -0.752
721 232TIP3 H1 719 0.890 -1.129 -0.728
722 232TIP3 H2 720 0.965 -1.062 -0.840
723 233TIP3 OH2 721 0.910 -0.300 -0.426
724 233TIP3 H1 722 0.975 -0.301 -0.499
725 233TIP3 H2 723 0.956 -0.350 -0.357
726 234TIP3 OH2 724 0.650 -0.444 0.135
727 234TIP3 H1 725 0.634 -0.473 0.227
728 234TIP3 H2 726 0.577 -0.490 0.091
729 235TIP3 OH2 727 1.152 0.102 -0.684
730 235TIP3 H1 728 1.161 0.186 -0.732
731 235TIP3 H2 729 1.068 0.114 -0.639
732 236TIP3 OH2 730 0.743 -0.476 -1.154
733 236TIP3 H1 731 0.789 -0.403 -1.108
734 236TIP3 H2 732 0.653 -0.467 -1.116
735 237TIP3 OH2 733 1.286 -0.120 -0.592
736 237TIP3 H1 734 1.239 -0.041 -0.627
737 237TIP3 H2 735 1.222 -0.192 -0.612
738 238TIP3 OH2 736 1.148 0.370 -0.777
739 238TIP3 H1 737 1.056 0.372 -0.746
740 238TIP3 H2 738 1.186 0.446 -0.728
741 239TIP3 OH2 739 0.762 -0.941 0.080
742 239TIP3 H1 740 0.667 -0.922 0.066
743 239TIP3 H2 741 0.759 -1.009 0.150
744 240TIP3 OH2 742 0.766 0.218 -0.074
745 240TIP3 H1 743 0.789 0.136 -0.027
746 240TIP3 H2 744 0.771 0.284 -0.003
747 241TIP3 OH2 745 1.332 0.106 -1.395
748 241TIP3 H1 746 1.316 0.010 -1.396
749 241TIP3 H2 747 1.316 0.129 -1.302
750 242TIP3 OH2 748 1.208 0.054 -1.094
751 242TIP3 H1 749 1.296 0.013 -1.087
752 242TIP3 H2 750 1.226 0.143 -1.057
753 243TIP3 OH2 751 0.849 -0.256 -1.009
754 243TIP3 H1 752 0.779 -0.203 -0.964
755 243TIP3 H2 753 0.897 -0.184 -1.055
756 244TIP3 OH2 754 1.270 0.307 -1.016
757 244TIP3 H1 755 1.255 0.382 -1.077
758 244TIP3 H2 756 1.221 0.336 -0.935
759 245TIP3 OH2 757 1.119 -1.034 -1.043
760 245TIP3 H1 758 1.129 -0.950 -0.994
761 245TIP3 H2 759 1.198 -1.082 -1.010
762 246TIP3 OH2 760 0.944 -0.016 -1.145
763 246TIP3 H1 761 1.029 0.022 -1.114
764 246TIP3 H2 762 0.980 -0.087 -1.202
765 247TIP3 OH2 763 0.777 -0.753 -1.204
766 247TIP3 H1 764 0.772 -0.656 -1.195
767 247TIP3 H2 765 0.794 -0.764 -1.299
768 248TIP3 OH2 766 0.849 -1.237 -0.408
769 248TIP3 H1 767 0.854 -1.244 -0.505
770 248TIP3 H2 768 0.808 -1.324 -0.388
771 249TIP3 OH2 769 0.711 0.155 -0.768
772 249TIP3 H1 770 0.649 0.194 -0.704
773 249TIP3 H2 771 0.700 0.216 -0.846
774 250TIP3 OH2 772 0.684 0.449 0.388
775 250TIP3 H1 773 0.743 0.412 0.458
776 250TIP3 H2 774 0.638 0.367 0.359
777 251TIP3 OH2 775 1.104 0.309 0.517
778 251TIP3 H1 776 1.182 0.256 0.542
779 251TIP3 H2 777 1.085 0.269 0.430
780 252TIP3 OH2 778 0.652 -0.189 0.466
781 252TIP3 H1 779 0.661 -0.286 0.452
782 252TIP3 H2 780 0.579 -0.168 0.404
783 253TIP3 OH2 781 1.067 -0.230 -1.250
784 253TIP3 H1 782 1.120 -0.290 -1.195
785 253TIP3 H2 783 1.135 -0.204 -1.317
786 254TIP3 OH2 784 1.271 -0.263 0.355
787 254TIP3 H1 785 1.251 -0.181 0.304
788 254TIP3 H2 786 1.310 -0.320 0.287
789 255TIP3 OH2 787 0.726 -0.451 0.428
790 255TIP3 H1 788 0.816 -0.461 0.394
791 255TIP3 H2 789 0.739 -0.465 0.524
792 256TIP3 OH2 790 1.215 -0.406 -1.089
793 256TIP3 H1 791 1.167 -0.400 -1.004
794 256TIP3 H2 792 1.189 -0.496 -1.118
795 257TIP3 OH2 793 1.174 -0.550 0.130
796 257TIP3 H1 794 1.089 -0.509 0.156
797 257TIP3 H2 795 1.178 -0.529 0.036
798 258TIP3 OH2 796 1.117 -0.807 0.221
799 258TIP3 H1 797 1.163 -0.869 0.162
800 258TIP3 H2 798 1.153 -0.722 0.189
801 259TIP3 OH2 799 1.217 -0.956 -0.001
802 259TIP3 H1 800 1.239 -0.888 -0.067
803 259TIP3 H2 801 1.125 -0.977 -0.027
804 260TIP3 OH2 802 1.033 -0.782 0.475
805 260TIP3 H1 803 0.952 -0.836 0.466
806 260TIP3 H2 804 1.064 -0.781 0.382
807 261TIP3 OH2 805 1.256 -1.235 -0.006
808 261TIP3 H1 806 1.270 -1.139 0.002
809 261TIP3 H2 807 1.206 -1.240 -0.089
810 262TIP3 OH2 808 0.808 -0.946 0.469
811 262TIP3 H1 809 0.807 -1.020 0.403
812 262TIP3 H2 810 0.830 -0.997 0.550
813 263TIP3 OH2 811 1.286 0.537 -1.173
814 263TIP3 H1 812 1.368 0.567 -1.127
815 263TIP3 H2 813 1.230 0.614 -1.165
816 264TIP3 OH2 814 0.678 0.020 -1.188
817 264TIP3 H1 815 0.775 0.023 -1.173
818 264TIP3 H2 816 0.673 -0.035 -1.266
819 265TIP3 OH2 817 0.556 0.493 -0.664
820 265TIP3 H1 818 0.494 0.464 -0.734
821 265TIP3 H2 819 0.567 0.409 -0.614
822 266TIP3 OH2 820 0.612 0.262 -0.525
823 266TIP3 H1 821 0.581 0.181 -0.480
824 266TIP3 H2 822 0.657 0.306 -0.451
825 267TIP3 OH2 823 0.595 -0.396 -0.257
826 267TIP3 H1 824 0.616 -0.407 -0.352
827 267TIP3 H2 825 0.682 -0.420 -0.218
828 268TIP3 OH2 826 0.584 -0.841 0.339
829 268TIP3 H1 827 0.666 -0.866 0.384
830 268TIP3 H2 828 0.531 -0.923 0.349
831 269TIP3 OH2 829 0.693 -1.015 -0.350
832 269TIP3 H1 830 0.742 -1.100 -0.364
833 269TIP3 H2 831 0.769 -0.956 -0.332
834 270TIP3 OH2 832 0.525 -0.722 -0.296
835 270TIP3 H1 833 0.597 -0.724 -0.362
836 270TIP3 H2 834 0.557 -0.654 -0.236
837 271TIP3 OH2 835 0.572 -1.143 -0.887
838 271TIP3 H1 836 0.483 -1.120 -0.854
839 271TIP3 H2 837 0.599 -1.057 -0.926
840 272TIP3 OH2 838 0.533 -1.288 -0.101
841 272TIP3 H1 839 0.506 -1.278 -0.009
842 272TIP3 H2 840 0.519 -1.197 -0.136
843 273TIP3 OH2 841 0.793 0.114 0.403
844 273TIP3 H1 842 0.701 0.140 0.380
845 273TIP3 H2 843 0.789 0.117 0.500
846 274TIP3 OH2 844 1.109 0.234 0.017
847 274TIP3 H1 845 1.084 0.322 -0.017
848 274TIP3 H2 846 1.199 0.251 0.045
849 275TIP3 OH2 847 0.815 0.537 0.032
850 275TIP3 H1 848 0.728 0.565 -0.004
851 275TIP3 H2 849 0.817 0.587 0.115
852 276TIP3 OH2 850 1.077 0.495 -0.052
853 276TIP3 H1 851 0.985 0.514 -0.022
854 276TIP3 H2 852 1.077 0.544 -0.137
855 277TIP3 OH2 853 0.763 0.367 -0.310
856 277TIP3 H1 854 0.770 0.323 -0.222
857 277TIP3 H2 855 0.841 0.327 -0.354
858 278TIP3 OH2 856 0.972 0.232 -0.423
859 278TIP3 H1 857 0.961 0.139 -0.392
860 278TIP3 H2 858 1.064 0.250 -0.394
861 279TIP3 OH2 859 1.232 0.278 -0.335
862 279TIP3 H1 860 1.291 0.205 -0.306
863 279TIP3 H2 861 1.247 0.344 -0.266
864 280TIP3 OH2 862 0.845 -1.293 -0.678
865 280TIP3 H1 863 0.763 -1.328 -0.720
866 280TIP3 H2 864 0.902 -1.372 -0.684
867 281TIP3 OH2 865 0.678 -1.292 -1.105
868 281TIP3 H1 866 0.752 -1.231 -1.126
869 281TIP3 H2 867 0.630 -1.238 -1.039
870 282TIP3 OH2 868 1.315 -1.275 -0.623
871 282TIP3 H1 869 1.334 -1.178 -0.621
872 282TIP3 H2 870 1.235 -1.280 -0.570
873 283TIP3 OH2 871 0.678 0.326 -0.975
874 283TIP3 H1 872 0.610 0.307 -1.041
875 283TIP3 H2 873 0.678 0.423 -0.978
876 284TIP3 OH2 874 0.885 -1.129 -1.160
877 284TIP3 H1 875 0.907 -1.128 -1.253
878 284TIP3 H2 876 0.968 -1.098 -1.117
879 285TIP3 OH2 877 0.804 -1.163 0.301
880 285TIP3 H1 878 0.729 -1.216 0.329
881 285TIP3 H2 879 0.877 -1.209 0.347
882 286TIP3 OH2 880 0.994 -1.296 0.460
883 286TIP3 H1 881 1.087 -1.294 0.435
884 286TIP3 H2 882 0.980 -1.393 0.465
885 287TIP3 OH2 883 0.862 0.356 -1.216
886 287TIP3 H1 884 0.822 0.432 -1.170
887 287TIP3 H2 885 0.863 0.290 -1.145
888 288TIP3 OH2 886 -1.337 1.202 -0.767
889 288TIP3 H1 887 -1.369 1.284 -0.721
890 288TIP3 H2 888 -1.360 1.134 -0.701
891 289TIP3 OH2 889 0.475 0.844 -0.161
892 289TIP3 H1 890 0.495 0.922 -0.104
893 289TIP3 H2 891 0.534 0.862 -0.237
894 290TIP3 OH2 892 -0.137 1.134 -0.264
895 290TIP3 H1 893 -0.118 1.039 -0.255
896 290TIP3 H2 894 -0.140 1.142 -0.361
897 291TIP3 OH2 895 -0.728 0.950 -0.501
898 291TIP3 H1 896 -0.748 1.036 -0.546
899 291TIP3 H2 897 -0.785 0.890 -0.550
900 292TIP3 OH2 898 0.001 0.955 -0.694
901 292TIP3 H1 899 0.043 0.933 -0.608
902 292TIP3 H2 900 0.073 1.002 -0.740
903 293TIP3 OH2 901 -1.104 1.190 -0.435
904 293TIP3 H1 902 -1.039 1.128 -0.394
905 293TIP3 H2 903 -1.109 1.156 -0.525
906 294TIP3 OH2 904 0.510 1.025 0.042
907 294TIP3 H1 905 0.437 1.086 0.019
908 294TIP3 H2 906 0.526 1.049 0.135
909 295TIP3 OH2 907 -0.920 0.849 -0.102
910 295TIP3 H1 908 -0.942 0.924 -0.161
911 295TIP3 H2 909 -0.989 0.858 -0.033
912 296TIP3 OH2 910 0.094 0.937 -0.440
913 296TIP3 H1 911 0.033 0.902 -0.371
914 296TIP3 H2 912 0.164 0.978 -0.385
915 297TIP3 OH2 913 -0.911 1.036 -0.309
916 297TIP3 H1 914 -0.862 1.097 -0.250
917 297TIP3 H2 915 -0.839 1.004 -0.366
918 298TIP3 OH2 916 0.224 0.799 -0.060
919 298TIP3 H1 917 0.156 0.819 -0.126
920 298TIP3 H2 918 0.307 0.810 -0.112
921 299TIP3 OH2 919 -0.595 0.551 -0.397
922 299TIP3 H1 920 -0.605 0.458 -0.367
923 299TIP3 H2 921 -0.668 0.594 -0.347
924 300TIP3 OH2 922 -0.330 1.286 -1.251
925 300TIP3 H1 923 -0.282 1.334 -1.183
926 300TIP3 H2 924 -0.263 1.225 -1.285
927 301TIP3 OH2 925 0.094 1.336 0.111
928 301TIP3 H1 926 0.059 1.421 0.140
929 301TIP3 H2 927 0.015 1.299 0.065
930 302TIP3 OH2 928 0.315 0.567 -1.070
931 302TIP3 H1 929 0.227 0.592 -1.035
932 302TIP3 H2 930 0.347 0.653 -1.105
933 303TIP3 OH2 931 0.223 1.177 0.308
934 303TIP3 H1 932 0.163 1.216 0.242
935 303TIP3 H2 933 0.224 1.083 0.280
936 304TIP3 OH2 934 -0.817 0.652 -0.269
937 304TIP3 H1 935 -0.900 0.646 -0.321
938 304TIP3 H2 936 -0.837 0.732 -0.215
939 305TIP3 OH2 937 -0.323 0.620 0.048
940 305TIP3 H1 938 -0.276 0.573 0.121
941 305TIP3 H2 939 -0.416 0.612 0.076
942 306TIP3 OH2 940 -0.035 1.029 0.160
943 306TIP3 H1 941 -0.096 1.016 0.236
944 306TIP3 H2 942 -0.080 1.098 0.107
945 307TIP3 OH2 943 -0.342 0.897 -1.197
946 307TIP3 H1 944 -0.397 0.871 -1.121
947 307TIP3 H2 945 -0.415 0.909 -1.261
948 308TIP3 OH2 946 -0.777 1.201 -0.139
949 308TIP3 H1 947 -0.848 1.186 -0.072
950 308TIP3 H2 948 -0.792 1.294 -0.165
951 309TIP3 OH2 949 -0.822 1.153 -0.648
952 309TIP3 H1 950 -0.916 1.161 -0.675
953 309TIP3 H2 951 -0.780 1.146 -0.736
954 310TIP3 OH2 952 -0.243 1.226 -0.778
955 310TIP3 H1 953 -0.266 1.321 -0.784
956 310TIP3 H2 954 -0.172 1.216 -0.844
957 311TIP3 OH2 955 -0.308 1.248 0.309
958 311TIP3 H1 956 -0.371 1.186 0.353
959 311TIP3 H2 957 -0.233 1.242 0.370
960 312TIP3 OH2 958 -0.141 1.128 -0.535
961 312TIP3 H1 959 -0.193 1.174 -0.605
962 312TIP3 H2 960 -0.101 1.057 -0.590
963 313TIP3 OH2 961 -0.986 1.126 0.022
964 313TIP3 H1 962 -0.999 1.184 0.098
965 313TIP3 H2 963 -1.034 1.046 0.050
966 314TIP3 OH2 964 -0.606 0.933 -1.289
967 314TIP3 H1 965 -0.669 0.907 -1.219
968 314TIP3 H2 966 -0.661 0.991 -1.344
969 315TIP3 OH2 967 -1.346 0.968 -0.611
970 315TIP3 H1 968 -1.292 0.945 -0.532
971 315TIP3 H2 969 -1.306 0.909 -0.677
972 316TIP3 OH2 970 -1.238 0.996 -1.020
973 316TIP3 H1 971 -1.185 1.041 -1.091
974 316TIP3 H2 972 -1.323 1.040 -1.032
975 317TIP3 OH2 973 -0.126 1.230 -0.008
976 317TIP3 H1 974 -0.121 1.204 -0.103
977 317TIP3 H2 975 -0.222 1.228 0.005
978 318TIP3 OH2 976 -0.467 0.900 -0.580
979 318TIP3 H1 977 -0.552 0.920 -0.535
980 318TIP3 H2 978 -0.411 0.876 -0.503
981 319TIP3 OH2 979 -1.072 1.150 -0.761
982 319TIP3 H1 980 -1.168 1.164 -0.770
983 319TIP3 H2 981 -1.053 1.105 -0.844
984 320TIP3 OH2 982 -0.727 1.086 -0.900
985 320TIP3 H1 983 -0.631 1.090 -0.880
986 320TIP3 H2 984 -0.733 1.139 -0.983
987 321TIP3 OH2 985 -0.088 0.862 -0.241
988 321TIP3 H1 986 -0.133 0.861 -0.154
989 321TIP3 H2 987 -0.156 0.818 -0.296
990 322TIP3 OH2 988 -0.760 1.206 -1.139
991 322TIP3 H1 989 -0.831 1.190 -1.201
992 322TIP3 H2 990 -0.703 1.268 -1.189
993 323TIP3 OH2 991 -0.447 1.177 -0.365
994 323TIP3 H1 992 -0.356 1.145 -0.371
995 323TIP3 H2 993 -0.483 1.119 -0.295
996 324TIP3 OH2 994 -0.549 1.055 -0.141
997 324TIP3 H1 995 -0.624 1.118 -0.136
998 324TIP3 H2 996 -0.488 1.088 -0.071
999 325TIP3 OH2 997 -0.083 0.928 -1.090
1000 325TIP3 H1 998 -0.163 0.912 -1.145
1001 325TIP3 H2 999 -0.092 1.022 -1.067
1002 326TIP3 OH2 1000 -0.035 1.189 -0.970
1003 326TIP3 H1 1001 0.046 1.146 -0.937
1004 326TIP3 H2 1002 -0.001 1.279 -0.989
1005 327TIP3 OH2 1003 0.427 1.178 -1.001
1006 327TIP3 H1 1004 0.405 1.155 -1.096
1007 327TIP3 H2 1005 0.398 1.272 -1.003
1008 328TIP3 OH2 1006 -1.105 0.896 0.117
1009 328TIP3 H1 1007 -1.174 0.940 0.171
1010 328TIP3 H2 1008 -1.092 0.814 0.170
1011 329TIP3 OH2 1009 -0.217 0.871 0.004
1012 329TIP3 H1 1010 -0.150 0.877 0.073
1013 329TIP3 H2 1011 -0.257 0.783 0.021
1014 330TIP3 OH2 1012 -0.144 0.793 -0.857
1015 330TIP3 H1 1013 -0.125 0.838 -0.942
1016 330TIP3 H2 1014 -0.098 0.853 -0.793
1017 331TIP3 OH2 1015 -0.463 1.061 -0.807
1018 331TIP3 H1 1016 -0.387 1.122 -0.799
1019 331TIP3 H2 1017 -0.462 1.019 -0.719
1020 332TIP3 OH2 1018 -0.371 1.117 0.058
1021 332TIP3 H1 1019 -0.356 1.144 0.151
1022 332TIP3 H2 1020 -0.326 1.030 0.053
1023 333TIP3 OH2 1021 -0.391 0.715 -0.768
1024 333TIP3 H1 1022 -0.406 0.786 -0.701
1025 333TIP3 H2 1023 -0.300 0.738 -0.798
1026 334TIP3 OH2 1024 -0.767 0.860 -1.054
1027 334TIP3 H1 1025 -0.777 0.942 -1.001
1028 334TIP3 H2 1026 -0.675 0.838 -1.031
1029 335TIP3 OH2 1027 0.215 0.934 0.181
1030 335TIP3 H1 1028 0.120 0.958 0.177
1031 335TIP3 H2 1029 0.227 0.897 0.091
1032 336TIP3 OH2 1030 0.097 1.259 -0.429
1033 336TIP3 H1 1031 0.029 1.198 -0.462
1034 336TIP3 H2 1032 0.155 1.197 -0.380
1035 337TIP3 OH2 1033 -1.137 1.162 -1.211
1036 337TIP3 H1 1034 -1.161 1.252 -1.183
1037 337TIP3 H2 1035 -1.114 1.174 -1.304
1038 338TIP3 OH2 1036 -1.060 0.618 -0.394
1039 338TIP3 H1 1037 -1.066 0.579 -0.482
1040 338TIP3 H2 1038 -1.094 0.544 -0.339
1041 339TIP3 OH2 1039 -0.756 1.294 0.167
1042 339TIP3 H1 1040 -0.786 1.365 0.224
1043 339TIP3 H2 1041 -0.692 1.340 0.109
1044 340TIP3 OH2 1042 -0.593 1.334 -1.321
1045 340TIP3 H1 1043 -0.618 1.252 -1.369
1046 340TIP3 H2 1044 -0.499 1.317 -1.297
1047 341TIP3 OH2 1045 -0.704 1.040 0.251
1048 341TIP3 H1 1046 -0.695 0.978 0.176
1049 341TIP3 H2 1047 -0.722 1.125 0.204
1050 342TIP3 OH2 1048 -0.677 0.874 0.025
1051 342TIP3 H1 1049 -0.624 0.921 -0.042
1052 342TIP3 H2 1050 -0.763 0.867 -0.020
1053 343TIP3 OH2 1051 -0.086 1.173 0.507
1054 343TIP3 H1 1052 -0.111 1.084 0.475
1055 343TIP3 H2 1053 0.008 1.175 0.484
1056 344TIP3 OH2 1054 -0.862 1.110 0.469
1057 344TIP3 H1 1055 -0.937 1.047 0.465
1058 344TIP3 H2 1056 -0.811 1.083 0.389
1059 345TIP3 OH2 1057 -0.604 0.614 0.081
1060 345TIP3 H1 1058 -0.628 0.709 0.068
1061 345TIP3 H2 1059 -0.680 0.569 0.040
1062 346TIP3 OH2 1060 -0.466 1.044 0.398
1063 346TIP3 H1 1061 -0.497 1.003 0.481
1064 346TIP3 H2 1062 -0.549 1.040 0.346
1065 347TIP3 OH2 1063 -0.199 0.961 0.362
1066 347TIP3 H1 1064 -0.296 0.961 0.380
1067 347TIP3 H2 1065 -0.167 0.887 0.417
1068 348TIP3 OH2 1066 -0.025 0.823 0.539
1069 348TIP3 H1 1067 -0.029 0.728 0.516
1070 348TIP3 H2 1068 -0.054 0.825 0.631
1071 349TIP3 OH2 1069 -1.048 0.903 0.463
1072 349TIP3 H1 1070 -1.051 0.824 0.406
1073 349TIP3 H2 1071 -1.037 0.861 0.551
1074 350TIP3 OH2 1072 -0.624 0.550 0.347
1075 350TIP3 H1 1073 -0.559 0.477 0.350
1076 350TIP3 H2 1074 -0.614 0.574 0.253
1077 351TIP3 OH2 1075 -0.487 0.748 0.489
1078 351TIP3 H1 1076 -0.528 0.671 0.446
1079 351TIP3 H2 1077 -0.566 0.802 0.511
1080 352TIP3 OH2 1078 0.350 1.120 -1.251
1081 352TIP3 H1 1079 0.328 1.179 -1.325
1082 352TIP3 H2 1080 0.296 1.042 -1.273
1083 353TIP3 OH2 1081 0.146 1.319 -0.719
1084 353TIP3 H1 1082 0.176 1.229 -0.740
1085 353TIP3 H2 1083 0.194 1.336 -0.636
1086 354TIP3 OH2 1084 0.464 1.245 0.412
1087 354TIP3 H1 1085 0.377 1.230 0.368
1088 354TIP3 H2 1086 0.517 1.172 0.372
1089 355TIP3 OH2 1087 0.166 0.912 -1.273
1090 355TIP3 H1 1088 0.237 0.850 -1.251
1091 355TIP3 H2 1089 0.101 0.895 -1.202
1092 356TIP3 OH2 1090 0.208 1.068 -0.851
1093 356TIP3 H1 1091 0.236 0.973 -0.850
1094 356TIP3 H2 1092 0.285 1.105 -0.900
1095 357TIP3 OH2 1093 0.263 1.094 -0.284
1096 357TIP3 H1 1094 0.356 1.122 -0.297
1097 357TIP3 H2 1095 0.257 1.109 -0.188
1098 358TIP3 OH2 1096 0.291 1.194 -0.029
1099 358TIP3 H1 1097 0.213 1.236 0.014
1100 358TIP3 H2 1098 0.331 1.269 -0.076
1101 359TIP3 OH2 1099 -1.251 1.026 0.332
1102 359TIP3 H1 1100 -1.181 0.990 0.390
1103 359TIP3 H2 1101 -1.328 1.025 0.391
1104 360TIP3 OH2 1102 0.509 0.610 0.520
1105 360TIP3 H1 1103 0.581 0.559 0.475
1106 360TIP3 H2 1104 0.498 0.684 0.455
1107 361TIP3 OH2 1105 0.290 0.804 -0.837
1108 361TIP3 H1 1106 0.306 0.762 -0.751
1109 361TIP3 H2 1107 0.221 0.745 -0.872
1110 362TIP3 OH2 1108 -1.172 0.878 -0.424
1111 362TIP3 H1 1109 -1.127 0.795 -0.398
1112 362TIP3 H2 1110 -1.178 0.926 -0.340
1113 363TIP3 OH2 1111 -1.294 1.087 -0.243
1114 363TIP3 H1 1112 -1.237 1.143 -0.296
1115 363TIP3 H2 1113 -1.371 1.143 -0.228
1116 364TIP3 OH2 1114 0.440 0.801 0.337
1117 364TIP3 H1 1115 0.358 0.844 0.370
1118 364TIP3 H2 1116 0.405 0.755 0.258
1119 365TIP3 OH2 1117 0.428 0.807 -1.181
1120 365TIP3 H1 1118 0.486 0.809 -1.260
1121 365TIP3 H2 1119 0.482 0.865 -1.124
1122 366TIP3 OH2 1120 -1.286 0.811 -0.831
1123 366TIP3 H1 1121 -1.382 0.818 -0.842
1124 366TIP3 H2 1122 -1.255 0.882 -0.893
1125 367TIP3 OH2 1123 0.333 0.638 0.139
1126 367TIP3 H1 1124 0.296 0.711 0.086
1127 367TIP3 H2 1125 0.278 0.566 0.099
1128 368TIP3 OH2 1126 -0.285 0.757 -0.414
1129 368TIP3 H1 1127 -0.342 0.679 -0.412
1130 368TIP3 H2 1128 -0.206 0.722 -0.461
1131 369TIP3 OH2 1129 0.192 0.582 -0.418
1132 369TIP3 H1 1130 0.253 0.636 -0.472
1133 369TIP3 H2 1131 0.105 0.622 -0.439
1134 370TIP3 OH2 1132 0.365 0.684 -0.601
1135 370TIP3 H1 1133 0.436 0.619 -0.619
1136 370TIP3 H2 1134 0.420 0.765 -0.586
1137 371TIP3 OH2 1135 -1.204 0.621 -1.024
1138 371TIP3 H1 1136 -1.131 0.666 -1.073
1139 371TIP3 H2 1137 -1.218 0.684 -0.951
1140 372TIP3 OH2 1138 -0.640 0.637 -0.663
1141 372TIP3 H1 1139 -0.554 0.668 -0.698
1142 372TIP3 H2 1140 -0.615 0.617 -0.570
1143 373TIP3 OH2 1141 -0.070 0.631 -0.526
1144 373TIP3 H1 1142 -0.044 0.607 -0.617
1145 373TIP3 H2 1143 -0.107 0.545 -0.495
1146 374TIP3 OH2 1144 0.088 0.638 -0.920
1147 374TIP3 H1 1145 0.005 0.689 -0.912
1148 374TIP3 H2 1146 0.053 0.549 -0.900
1149 375TIP3 OH2 1147 -1.000 0.747 -1.151
1150 375TIP3 H1 1148 -0.976 0.740 -1.245
1151 375TIP3 H2 1149 -0.922 0.794 -1.115
1152 376TIP3 OH2 1150 -0.506 0.850 -0.978
1153 376TIP3 H1 1151 -0.473 0.783 -0.915
1154 376TIP3 H2 1152 -0.490 0.932 -0.925
1155 377TIP3 OH2 1153 -1.062 0.674 0.284
1156 377TIP3 H1 1154 -1.114 0.601 0.324
1157 377TIP3 H2 1155 -0.977 0.658 0.331
1158 378TIP3 OH2 1156 -0.870 0.603 0.463
1159 378TIP3 H1 1157 -0.780 0.586 0.428
1160 378TIP3 H2 1158 -0.890 0.518 0.507
1161 379TIP3 OH2 1159 -0.008 0.561 0.454
1162 379TIP3 H1 1160 -0.027 0.512 0.538
1163 379TIP3 H2 1161 0.087 0.541 0.443
1164 380TIP3 OH2 1162 0.623 1.293 -0.810
1165 380TIP3 H1 1163 0.607 1.385 -0.840
1166 380TIP3 H2 1164 0.558 1.245 -0.865
1167 381TIP3 OH2 1165 1.073 0.929 -0.520
1168 381TIP3 H1 1166 1.162 0.955 -0.550
1169 381TIP3 H2 1167 1.029 0.902 -0.602
1170 382TIP3 OH2 1168 0.750 1.205 -0.419
1171 382TIP3 H1 1169 0.805 1.138 -0.373
1172 382TIP3 H2 1170 0.759 1.173 -0.511
1173 383TIP3 OH2 1171 0.981 0.856 -0.095
1174 383TIP3 H1 1172 0.949 0.919 -0.162
1175 383TIP3 H2 1173 0.907 0.860 -0.030
1176 384TIP3 OH2 1174 0.918 1.013 -0.313
1177 384TIP3 H1 1175 0.979 1.075 -0.267
1178 384TIP3 H2 1176 0.978 0.981 -0.386
1179 385TIP3 OH2 1177 1.058 0.655 -0.268
1180 385TIP3 H1 1178 0.976 0.657 -0.322
1181 385TIP3 H2 1179 1.044 0.734 -0.212
1182 386TIP3 OH2 1180 1.069 1.179 -0.163
1183 386TIP3 H1 1181 1.011 1.175 -0.084
1184 386TIP3 H2 1182 1.073 1.276 -0.178
1185 387TIP3 OH2 1183 1.071 1.190 -0.697
1186 387TIP3 H1 1184 0.992 1.139 -0.673
1187 387TIP3 H2 1185 1.101 1.145 -0.777
1188 388TIP3 OH2 1186 0.887 1.147 0.041
1189 388TIP3 H1 1187 0.882 1.173 0.133
1190 388TIP3 H2 1188 0.843 1.059 0.044
1191 389TIP3 OH2 1189 1.201 0.937 -1.274
1192 389TIP3 H1 1190 1.130 0.958 -1.211
1193 389TIP3 H2 1191 1.175 0.996 -1.348
1194 390TIP3 OH2 1192 0.545 0.883 -0.590
1195 390TIP3 H1 1193 0.599 0.891 -0.508
1196 390TIP3 H2 1194 0.610 0.858 -0.658
1197 391TIP3 OH2 1195 0.612 0.986 -1.051
1198 391TIP3 H1 1196 0.681 1.036 -1.097
1199 391TIP3 H2 1197 0.549 1.058 -1.029
1200 392TIP3 OH2 1198 0.808 1.105 -0.676
1201 392TIP3 H1 1199 0.739 1.137 -0.738
1202 392TIP3 H2 1200 0.825 1.014 -0.708
1203 393TIP3 OH2 1201 1.201 1.095 -0.958
1204 393TIP3 H1 1202 1.258 1.160 -0.912
1205 393TIP3 H2 1203 1.158 1.150 -1.029
1206 394TIP3 OH2 1204 1.067 1.183 -1.170
1207 394TIP3 H1 1205 0.970 1.173 -1.177
1208 394TIP3 H2 1206 1.094 1.189 -1.263
1209 395TIP3 OH2 1207 0.915 0.855 -0.744
1210 395TIP3 H1 1208 0.876 0.770 -0.716
1211 395TIP3 H2 1209 0.948 0.833 -0.833
1212 396TIP3 OH2 1210 0.764 0.899 0.067
1213 396TIP3 H1 1211 0.672 0.930 0.054
1214 396TIP3 H2 1212 0.755 0.836 0.140
1215 397TIP3 OH2 1213 1.096 0.854 -1.037
1216 397TIP3 H1 1214 1.115 0.943 -0.999
1217 397TIP3 H2 1215 1.175 0.841 -1.091
1218 398TIP3 OH2 1216 0.788 1.174 -1.192
1219 398TIP3 H1 1217 0.749 1.258 -1.156
1220 398TIP3 H2 1218 0.765 1.181 -1.285
1221 399TIP3 OH2 1219 0.811 0.637 -0.392
1222 399TIP3 H1 1220 0.816 0.624 -0.489
1223 399TIP3 H2 1221 0.786 0.548 -0.361
1224 400TIP3 OH2 1222 1.137 1.304 0.178
1225 400TIP3 H1 1223 1.060 1.359 0.163
1226 400TIP3 H2 1224 1.200 1.347 0.116
1227 401TIP3 OH2 1225 1.126 1.038 0.246
1228 401TIP3 H1 1226 1.170 0.981 0.180
1229 401TIP3 H2 1227 1.143 1.127 0.208
1230 402TIP3 OH2 1228 1.232 0.875 0.019
1231 402TIP3 H1 1229 1.280 0.930 -0.044
1232 402TIP3 H2 1230 1.143 0.871 -0.022
1233 403TIP3 OH2 1231 0.981 1.130 0.455
1234 403TIP3 H1 1232 0.913 1.060 0.463
1235 403TIP3 H2 1233 1.031 1.099 0.377
1236 404TIP3 OH2 1234 1.311 0.606 0.070
1237 404TIP3 H1 1235 1.292 0.702 0.059
1238 404TIP3 H2 1236 1.231 0.568 0.028
1239 405TIP3 OH2 1237 0.805 0.910 0.449
1240 405TIP3 H1 1238 0.812 0.832 0.391
1241 405TIP3 H2 1239 0.824 0.870 0.536
1242 406TIP3 OH2 1240 1.278 0.555 0.343
1243 406TIP3 H1 1241 1.363 0.515 0.368
1244 406TIP3 H2 1242 1.292 0.571 0.248
1245 407TIP3 OH2 1243 0.594 1.025 0.313
1246 407TIP3 H1 1244 0.675 0.998 0.362
1247 407TIP3 H2 1245 0.541 0.943 0.323
1248 408TIP3 OH2 1246 0.682 0.874 -0.350
1249 408TIP3 H1 1247 0.725 0.785 -0.358
1250 408TIP3 H2 1248 0.761 0.929 -0.331
1251 409TIP3 OH2 1249 0.512 1.207 -0.269
1252 409TIP3 H1 1250 0.597 1.204 -0.316
1253 409TIP3 H2 1251 0.527 1.283 -0.209
1254 410TIP3 OH2 1252 0.571 0.784 -0.875
1255 410TIP3 H1 1253 0.475 0.796 -0.863
1256 410TIP3 H2 1254 0.594 0.860 -0.931
1257 411TIP3 OH2 1255 0.556 0.613 -0.035
1258 411TIP3 H1 1256 0.487 0.613 0.034
1259 411TIP3 H2 1257 0.534 0.696 -0.083
1260 412TIP3 OH2 1258 0.813 0.602 -0.667
1261 412TIP3 H1 1259 0.719 0.578 -0.681
1262 412TIP3 H2 1260 0.854 0.514 -0.679
1263 413TIP3 OH2 1261 0.671 0.588 -1.051
1264 413TIP3 H1 1262 0.738 0.645 -1.095
1265 413TIP3 H2 1263 0.635 0.651 -0.985
1266 414TIP3 OH2 1264 1.237 0.597 -0.648
1267 414TIP3 H1 1265 1.323 0.638 -0.665
1268 414TIP3 H2 1266 1.216 0.629 -0.559
1269 415TIP3 OH2 1267 0.867 0.732 -1.172
1270 415TIP3 H1 1268 0.893 0.717 -1.264
1271 415TIP3 H2 1269 0.944 0.777 -1.133
1272 416TIP3 OH2 1270 0.811 0.677 0.281
1273 416TIP3 H1 1271 0.756 0.601 0.310
1274 416TIP3 H2 1272 0.895 0.654 0.328
1275 417TIP3 OH2 1273 1.021 0.599 0.454
1276 417TIP3 H1 1274 1.111 0.594 0.415
1277 417TIP3 H2 1275 1.014 0.509 0.490
1278 418TIP3 OH2 1276 -0.113 -0.324 1.199
1279 418TIP3 H1 1277 -0.135 -0.229 1.183
1280 418TIP3 H2 1278 -0.183 -0.365 1.144
1281 419TIP3 OH2 1279 -1.311 -0.687 1.125
1282 419TIP3 H1 1280 -1.256 -0.614 1.163
1283 419TIP3 H2 1281 -1.389 -0.679 1.183
1284 420TIP3 OH2 1282 -1.196 -0.479 1.247
1285 420TIP3 H1 1283 -1.193 -0.457 1.343
1286 420TIP3 H2 1284 -1.230 -0.398 1.209
1287 421TIP3 OH2 1285 -0.004 -0.929 1.189
1288 421TIP3 H1 1286 0.010 -0.946 1.283
1289 421TIP3 H2 1287 0.078 -0.882 1.168
1290 422TIP3 OH2 1288 -0.164 -0.079 1.083
1291 422TIP3 H1 1289 -0.186 -0.079 0.987
1292 422TIP3 H2 1290 -0.214 0.001 1.110
1293 423TIP3 OH2 1291 -1.183 -0.081 0.969
1294 423TIP3 H1 1292 -1.206 -0.044 0.883
1295 423TIP3 H2 1293 -1.170 -0.001 1.024
1296 424TIP3 OH2 1294 -0.031 0.263 1.197
1297 424TIP3 H1 1295 0.010 0.174 1.206
1298 424TIP3 H2 1296 0.029 0.314 1.254
1299 425TIP3 OH2 1297 0.071 0.013 1.211
1300 425TIP3 H1 1298 -0.006 -0.031 1.169
1301 425TIP3 H2 1299 0.086 -0.042 1.290
1302 426TIP3 OH2 1300 -0.276 -0.423 1.002
1303 426TIP3 H1 1301 -0.345 -0.358 0.975
1304 426TIP3 H2 1302 -0.218 -0.424 0.924
1305 427TIP3 OH2 1303 -0.280 -0.550 0.653
1306 427TIP3 H1 1304 -0.218 -0.525 0.724
1307 427TIP3 H2 1305 -0.222 -0.608 0.599
1308 428TIP3 OH2 1306 0.090 -0.403 1.035
1309 428TIP3 H1 1307 0.024 -0.373 1.102
1310 428TIP3 H2 1308 0.160 -0.440 1.092
1311 429TIP3 OH2 1309 -0.763 -0.382 1.227
1312 429TIP3 H1 1310 -0.803 -0.394 1.139
1313 429TIP3 H2 1311 -0.749 -0.474 1.252
1314 430TIP3 OH2 1312 -0.064 -0.472 0.817
1315 430TIP3 H1 1313 -0.002 -0.435 0.884
1316 430TIP3 H2 1314 -0.015 -0.453 0.734
1317 431TIP3 OH2 1315 -0.276 0.166 1.132
1318 431TIP3 H1 1316 -0.189 0.207 1.147
1319 431TIP3 H2 1317 -0.325 0.245 1.100
1320 432TIP3 OH2 1318 0.349 -1.285 0.883
1321 432TIP3 H1 1319 0.259 -1.259 0.913
1322 432TIP3 H2 1320 0.368 -1.217 0.815
1323 433TIP3 OH2 1321 -0.862 -0.444 0.979
1324 433TIP3 H1 1322 -0.926 -0.382 0.937
1325 433TIP3 H2 1323 -0.909 -0.528 0.971
1326 434TIP3 OH2 1324 0.433 0.118 0.683
1327 434TIP3 H1 1325 0.451 0.215 0.680
1328 434TIP3 H2 1326 0.524 0.082 0.675
1329 435TIP3 OH2 1327 -0.327 0.430 1.054
1330 435TIP3 H1 1328 -0.345 0.438 0.958
1331 435TIP3 H2 1329 -0.341 0.522 1.082
1332 436TIP3 OH2 1330 -0.996 0.376 1.220
1333 436TIP3 H1 1331 -0.994 0.356 1.317
1334 436TIP3 H2 1332 -1.044 0.299 1.186
1335 437TIP3 OH2 1333 -0.034 0.434 0.691
1336 437TIP3 H1 1334 0.015 0.353 0.666
1337 437TIP3 H2 1335 -0.048 0.419 0.786
1338 438TIP3 OH2 1336 -0.064 0.403 0.965
1339 438TIP3 H1 1337 -0.159 0.413 0.985
1340 438TIP3 H2 1338 -0.038 0.345 1.041
1341 439TIP3 OH2 1339 0.064 -0.452 0.572
1342 439TIP3 H1 1340 0.061 -0.427 0.478
1343 439TIP3 H2 1341 0.153 -0.418 0.596
1344 440TIP3 OH2 1342 -0.367 -1.035 0.701
1345 440TIP3 H1 1343 -0.428 -1.051 0.775
1346 440TIP3 H2 1344 -0.409 -1.087 0.630
1347 441TIP3 OH2 1345 -0.765 -0.707 1.245
1348 441TIP3 H1 1346 -0.862 -0.724 1.243
1349 441TIP3 H2 1347 -0.746 -0.725 1.150
1350 442TIP3 OH2 1348 -0.262 -0.684 1.095
1351 442TIP3 H1 1349 -0.276 -0.590 1.071
1352 442TIP3 H2 1350 -0.186 -0.707 1.039
1353 443TIP3 OH2 1351 -0.666 -0.960 0.575
1354 443TIP3 H1 1352 -0.702 -0.980 0.664
1355 443TIP3 H2 1353 -0.729 -0.891 0.546
1356 444TIP3 OH2 1354 -1.272 -1.040 1.227
1357 444TIP3 H1 1355 -1.289 -0.955 1.272
1358 444TIP3 H2 1356 -1.176 -1.049 1.236
1359 445TIP3 OH2 1357 -1.203 -0.888 0.873
1360 445TIP3 H1 1358 -1.155 -0.861 0.792
1361 445TIP3 H2 1359 -1.270 -0.818 0.873
1362 446TIP3 OH2 1360 -1.029 -0.791 1.197
1363 446TIP3 H1 1361 -1.097 -0.783 1.128
1364 446TIP3 H2 1362 -1.000 -0.883 1.187
1365 447TIP3 OH2 1363 -0.726 -0.780 0.980
1366 447TIP3 H1 1364 -0.630 -0.794 0.987
1367 447TIP3 H2 1365 -0.735 -0.741 0.890
1368 448TIP3 OH2 1366 -0.754 -0.687 0.727
1369 448TIP3 H1 1367 -0.804 -0.710 0.646
1370 448TIP3 H2 1368 -0.682 -0.632 0.688
1371 449TIP3 OH2 1369 -0.951 -1.062 1.209
1372 449TIP3 H1 1370 -0.988 -1.150 1.182
1373 449TIP3 H2 1371 -0.860 -1.071 1.176
1374 450TIP3 OH2 1372 -0.465 -0.234 0.928
1375 450TIP3 H1 1373 -0.543 -0.262 0.876
1376 450TIP3 H2 1374 -0.508 -0.208 1.013
1377 451TIP3 OH2 1375 -0.115 -0.946 0.753
1378 451TIP3 H1 1376 -0.212 -0.956 0.738
1379 451TIP3 H2 1377 -0.107 -0.860 0.799
1380 452TIP3 OH2 1378 -0.045 -0.731 0.917
1381 452TIP3 H1 1379 0.045 -0.744 0.952
1382 452TIP3 H2 1380 -0.040 -0.641 0.879
1383 453TIP3 OH2 1381 -0.290 -0.046 0.830
1384 453TIP3 H1 1382 -0.338 0.038 0.840
1385 453TIP3 H2 1383 -0.359 -0.112 0.856
1386 454TIP3 OH2 1384 0.427 -0.689 0.879
1387 454TIP3 H1 1385 0.384 -0.708 0.792
1388 454TIP3 H2 1386 0.451 -0.595 0.860
1389 455TIP3 OH2 1387 0.319 0.153 0.938
1390 455TIP3 H1 1388 0.252 0.086 0.957
1391 455TIP3 H2 1389 0.346 0.129 0.847
1392 456TIP3 OH2 1390 -0.746 0.059 1.191
1393 456TIP3 H1 1391 -0.715 0.151 1.200
1394 456TIP3 H2 1392 -0.827 0.073 1.140
1395 457TIP3 OH2 1393 -1.183 -0.450 0.709
1396 457TIP3 H1 1394 -1.122 -0.392 0.759
1397 457TIP3 H2 1395 -1.269 -0.411 0.733
1398 458TIP3 OH2 1396 -0.596 -0.162 1.158
1399 458TIP3 H1 1397 -0.658 -0.087 1.165
1400 458TIP3 H2 1398 -0.652 -0.237 1.189
1401 459TIP3 OH2 1399 -0.720 0.333 1.171
1402 459TIP3 H1 1400 -0.812 0.364 1.186
1403 459TIP3 H2 1401 -0.702 0.363 1.081
1404 460TIP3 OH2 1402 0.062 -0.030 0.692
1405 460TIP3 H1 1403 0.083 -0.085 0.772
1406 460TIP3 H2 1404 -0.033 -0.045 0.680
1407 461TIP3 OH2 1405 0.484 0.388 0.702
1408 461TIP3 H1 1406 0.510 0.461 0.643
1409 461TIP3 H2 1407 0.414 0.434 0.753
1410 462TIP3 OH2 1408 0.164 -0.174 0.899
1411 462TIP3 H1 1409 0.130 -0.247 0.953
1412 462TIP3 H2 1410 0.260 -0.185 0.914
1413 463TIP3 OH2 1411 -0.726 0.034 0.859
1414 463TIP3 H1 1412 -0.651 0.010 0.914
1415 463TIP3 H2 1413 -0.684 0.107 0.808
1416 464TIP3 OH2 1414 -1.031 -0.273 0.852
1417 464TIP3 H1 1415 -1.088 -0.217 0.910
1418 464TIP3 H2 1416 -0.985 -0.201 0.804
1419 465TIP3 OH2 1417 -0.126 -1.076 0.999
1420 465TIP3 H1 1418 -0.116 -1.031 0.913
1421 465TIP3 H2 1419 -0.089 -1.010 1.061
1422 466TIP3 OH2 1420 -0.473 -0.856 1.091
1423 466TIP3 H1 1421 -0.396 -0.795 1.094
1424 466TIP3 H2 1422 -0.494 -0.867 1.185
1425 467TIP3 OH2 1423 -0.331 -1.172 1.148
1426 467TIP3 H1 1424 -0.331 -1.099 1.211
1427 467TIP3 H2 1425 -0.263 -1.141 1.084
1428 468TIP3 OH2 1426 -0.780 -1.015 0.817
1429 468TIP3 H1 1427 -0.797 -0.940 0.877
1430 468TIP3 H2 1428 -0.695 -1.047 0.854
1431 469TIP3 OH2 1429 -0.941 -0.045 0.717
1432 469TIP3 H1 1430 -0.870 -0.004 0.772
1433 469TIP3 H2 1431 -0.885 -0.098 0.656
1434 470TIP3 OH2 1432 -1.147 -0.724 0.666
1435 470TIP3 H1 1433 -1.158 -0.628 0.683
1436 470TIP3 H2 1434 -1.172 -0.733 0.573
1437 471TIP3 OH2 1435 -1.157 0.166 1.113
1438 471TIP3 H1 1436 -1.240 0.170 1.163
1439 471TIP3 H2 1437 -1.169 0.231 1.040
1440 472TIP3 OH2 1438 -0.350 0.216 0.503
1441 472TIP3 H1 1439 -0.414 0.222 0.577
1442 472TIP3 H2 1440 -0.311 0.129 0.518
1443 473TIP3 OH2 1441 0.108 0.221 0.599
1444 473TIP3 H1 1442 0.101 0.133 0.641
1445 473TIP3 H2 1443 0.191 0.215 0.550
1446 474TIP3 OH2 1444 -0.795 -0.222 0.572
1447 474TIP3 H1 1445 -0.758 -0.266 0.651
1448 474TIP3 H2 1446 -0.711 -0.210 0.521
1449 475TIP3 OH2 1447 -0.202 -0.042 0.567
1450 475TIP3 H1 1448 -0.243 -0.047 0.656
1451 475TIP3 H2 1449 -0.218 -0.133 0.535
1452 476TIP3 OH2 1450 -0.675 -0.346 0.794
1453 476TIP3 H1 1451 -0.730 -0.397 0.857
1454 476TIP3 H2 1452 -0.635 -0.416 0.738
1455 477TIP3 OH2 1453 -0.554 -0.529 0.627
1456 477TIP3 H1 1454 -0.554 -0.506 0.531
1457 477TIP3 H2 1455 -0.458 -0.540 0.642
1458 478TIP3 OH2 1456 0.319 -0.352 0.585
1459 478TIP3 H1 1457 0.334 -0.366 0.490
1460 478TIP3 H2 1458 0.313 -0.253 0.585
1461 479TIP3 OH2 1459 -1.210 -0.033 0.688
1462 479TIP3 H1 1460 -1.113 -0.022 0.701
1463 479TIP3 H2 1461 -1.208 -0.106 0.623
1464 480TIP3 OH2 1462 0.424 -0.231 0.961
1465 480TIP3 H1 1463 0.500 -0.170 0.972
1466 480TIP3 H2 1464 0.434 -0.291 1.038
1467 481TIP3 OH2 1465 0.447 -0.427 1.147
1468 481TIP3 H1 1466 0.380 -0.479 1.195
1469 481TIP3 H2 1467 0.526 -0.436 1.204
1470 482TIP3 OH2 1468 0.485 -0.436 0.787
1471 482TIP3 H1 1469 0.427 -0.414 0.711
1472 482TIP3 H2 1470 0.462 -0.363 0.848
1473 483TIP3 OH2 1471 0.318 -0.728 0.632
1474 483TIP3 H1 1472 0.303 -0.677 0.551
1475 483TIP3 H2 1473 0.285 -0.815 0.603
1476 484TIP3 OH2 1474 0.235 -0.573 1.244
1477 484TIP3 H1 1475 0.209 -0.646 1.183
1478 484TIP3 H2 1476 0.153 -0.552 1.292
1479 485TIP3 OH2 1477 0.226 -0.969 0.548
1480 485TIP3 H1 1478 0.286 -1.031 0.596
1481 485TIP3 H2 1479 0.144 -1.020 0.540
1482 486TIP3 OH2 1480 0.215 -0.773 1.044
1483 486TIP3 H1 1481 0.244 -0.867 1.050
1484 486TIP3 H2 1482 0.288 -0.737 0.989
1485 487TIP3 OH2 1483 0.283 -1.039 1.074
1486 487TIP3 H1 1484 0.313 -1.079 1.159
1487 487TIP3 H2 1485 0.216 -1.104 1.047
1488 488TIP3 OH2 1486 0.426 -1.102 0.695
1489 488TIP3 H1 1487 0.489 -1.149 0.636
1490 488TIP3 H2 1488 0.484 -1.033 0.733
1491 489TIP3 OH2 1489 -1.335 -1.111 0.946
1492 489TIP3 H1 1490 -1.329 -1.111 1.043
1493 489TIP3 H2 1491 -1.276 -1.034 0.924
1494 490TIP3 OH2 1492 0.213 0.398 1.278
1495 490TIP3 H1 1493 0.264 0.390 1.195
1496 490TIP3 H2 1494 0.225 0.492 1.297
1497 491TIP3 OH2 1495 0.382 -1.181 1.290
1498 491TIP3 H1 1496 0.382 -1.279 1.284
1499 491TIP3 H2 1497 0.477 -1.159 1.283
1500 492TIP3 OH2 1498 -1.066 -1.297 1.146
1501 492TIP3 H1 1499 -1.155 -1.332 1.125
1502 492TIP3 H2 1500 -1.020 -1.381 1.164
1503 493TIP3 OH2 1501 -1.207 -1.269 0.759
1504 493TIP3 H1 1502 -1.134 -1.207 0.739
1505 493TIP3 H2 1503 -1.259 -1.219 0.825
1506 494TIP3 OH2 1504 -0.605 -1.200 1.157
1507 494TIP3 H1 1505 -0.507 -1.202 1.161
1508 494TIP3 H2 1506 -0.626 -1.249 1.239
1509 495TIP3 OH2 1507 0.097 -1.232 0.984
1510 495TIP3 H1 1508 0.015 -1.179 0.997
1511 495TIP3 H2 1509 0.057 -1.318 0.960
1512 496TIP3 OH2 1510 -1.184 0.345 0.905
1513 496TIP3 H1 1511 -1.276 0.320 0.879
1514 496TIP3 H2 1512 -1.182 0.438 0.877
1515 497TIP3 OH2 1513 -0.985 -1.122 0.666
1516 497TIP3 H1 1514 -0.937 -1.193 0.620
1517 497TIP3 H2 1515 -0.916 -1.087 0.727
1518 498TIP3 OH2 1516 -0.534 -1.065 0.923
1519 498TIP3 H1 1517 -0.560 -1.128 0.994
1520 498TIP3 H2 1518 -0.502 -0.990 0.978
1521 499TIP3 OH2 1519 -0.336 0.477 0.790
1522 499TIP3 H1 1520 -0.278 0.464 0.714
1523 499TIP3 H2 1521 -0.409 0.414 0.769
1524 500TIP3 OH2 1522 0.376 0.391 1.053
1525 500TIP3 H1 1523 0.354 0.303 1.013
1526 500TIP3 H2 1524 0.358 0.449 0.976
1527 501TIP3 OH2 1525 -0.973 0.384 0.610
1528 501TIP3 H1 1526 -1.007 0.378 0.701
1529 501TIP3 H2 1527 -0.896 0.324 0.615
1530 502TIP3 OH2 1528 0.629 -0.702 1.098
1531 502TIP3 H1 1529 0.615 -0.617 1.141
1532 502TIP3 H2 1530 0.559 -0.702 1.030
1533 503TIP3 OH2 1531 0.683 -0.460 1.279
1534 503TIP3 H1 1532 0.697 -0.472 1.375
1535 503TIP3 H2 1533 0.758 -0.404 1.257
1536 504TIP3 OH2 1534 0.653 -0.071 0.943
1537 504TIP3 H1 1535 0.647 -0.033 0.853
1538 504TIP3 H2 1536 0.680 0.007 0.995
1539 505TIP3 OH2 1537 1.191 -0.421 1.176
1540 505TIP3 H1 1538 1.130 -0.415 1.101
1541 505TIP3 H2 1539 1.173 -0.512 1.204
1542 506TIP3 OH2 1540 1.010 -0.436 0.971
1543 506TIP3 H1 1541 0.954 -0.361 0.941
1544 506TIP3 H2 1542 0.946 -0.508 0.964
1545 507TIP3 OH2 1543 0.896 0.352 1.214
1546 507TIP3 H1 1544 0.887 0.345 1.312
1547 507TIP3 H2 1545 0.835 0.283 1.183
1548 508TIP3 OH2 1546 1.111 -0.694 1.191
1549 508TIP3 H1 1547 1.018 -0.716 1.210
1550 508TIP3 H2 1548 1.123 -0.737 1.104
1551 509TIP3 OH2 1549 1.258 -0.930 0.536
1552 509TIP3 H1 1550 1.236 -0.975 0.619
1553 509TIP3 H2 1551 1.177 -0.880 0.519
1554 510TIP3 OH2 1552 0.618 -1.048 1.284
1555 510TIP3 H1 1553 0.664 -0.971 1.316
1556 510TIP3 H2 1554 0.640 -1.051 1.189
1557 511TIP3 OH2 1555 0.584 -0.911 0.826
1558 511TIP3 H1 1556 0.659 -0.862 0.785
1559 511TIP3 H2 1557 0.527 -0.836 0.852
1560 512TIP3 OH2 1558 0.854 -0.790 1.235
1561 512TIP3 H1 1559 0.778 -0.769 1.176
1562 512TIP3 H2 1560 0.877 -0.883 1.211
1563 513TIP3 OH2 1561 1.198 -0.781 0.937
1564 513TIP3 H1 1562 1.275 -0.739 0.980
1565 513TIP3 H2 1563 1.177 -0.722 0.862
1566 514TIP3 OH2 1564 1.077 -0.655 0.714
1567 514TIP3 H1 1565 0.984 -0.680 0.726
1568 514TIP3 H2 1566 1.089 -0.686 0.622
1569 515TIP3 OH2 1567 0.949 -1.044 1.183
1570 515TIP3 H1 1568 0.907 -1.132 1.201
1571 515TIP3 H2 1569 1.012 -1.070 1.115
1572 516TIP3 OH2 1570 1.123 0.029 1.132
1573 516TIP3 H1 1571 1.178 0.091 1.183
1574 516TIP3 H2 1572 1.065 0.089 1.084
1575 517TIP3 OH2 1573 0.743 -0.472 0.705
1576 517TIP3 H1 1574 0.785 -0.398 0.755
1577 517TIP3 H2 1575 0.650 -0.461 0.734
1578 518TIP3 OH2 1576 1.258 -0.167 1.261
1579 518TIP3 H1 1577 1.205 -0.115 1.198
1580 518TIP3 H2 1578 1.248 -0.258 1.224
1581 519TIP3 OH2 1579 1.141 0.374 1.092
1582 519TIP3 H1 1580 1.054 0.372 1.138
1583 519TIP3 H2 1581 1.186 0.447 1.141
1584 520TIP3 OH2 1582 1.308 0.111 0.525
1585 520TIP3 H1 1583 1.273 0.033 0.480
1586 520TIP3 H2 1584 1.350 0.071 0.604
1587 521TIP3 OH2 1585 1.175 0.037 0.802
1588 521TIP3 H1 1586 1.236 -0.010 0.859
1589 521TIP3 H2 1587 1.203 0.130 0.816
1590 522TIP3 OH2 1588 0.838 -0.260 0.862
1591 522TIP3 H1 1589 0.770 -0.205 0.905
1592 522TIP3 H2 1590 0.883 -0.190 0.809
1593 523TIP3 OH2 1591 1.251 0.293 0.860
1594 523TIP3 H1 1592 1.237 0.373 0.804
1595 523TIP3 H2 1593 1.208 0.322 0.944
1596 524TIP3 OH2 1594 1.145 -1.020 0.795
1597 524TIP3 H1 1595 1.145 -0.938 0.849
1598 524TIP3 H2 1596 1.216 -1.069 0.840
1599 525TIP3 OH2 1597 0.944 -0.064 0.703
1600 525TIP3 H1 1598 1.021 -0.014 0.740
1601 525TIP3 H2 1599 0.991 -0.120 0.638
1602 526TIP3 OH2 1600 0.764 -0.746 0.694
1603 526TIP3 H1 1601 0.752 -0.648 0.694
1604 526TIP3 H2 1602 0.756 -0.768 0.600
1605 527TIP3 OH2 1603 0.710 0.168 1.087
1606 527TIP3 H1 1604 0.620 0.190 1.112
1607 527TIP3 H2 1605 0.723 0.231 1.013
1608 528TIP3 OH2 1606 1.077 -0.242 0.546
1609 528TIP3 H1 1607 1.118 -0.293 0.619
1610 528TIP3 H2 1608 1.148 -0.252 0.478
1611 529TIP3 OH2 1609 1.189 -0.402 0.752
1612 529TIP3 H1 1610 1.141 -0.398 0.837
1613 529TIP3 H2 1611 1.168 -0.495 0.727
1614 530TIP3 OH2 1612 1.270 0.524 0.715
1615 530TIP3 H1 1613 1.357 0.559 0.742
1616 530TIP3 H2 1614 1.271 0.533 0.619
1617 531TIP3 OH2 1615 0.680 -0.008 0.669
1618 531TIP3 H1 1616 0.777 -0.021 0.680
1619 531TIP3 H2 1617 0.662 -0.075 0.600
1620 532TIP3 OH2 1618 0.567 0.476 1.230
1621 532TIP3 H1 1619 0.510 0.432 1.163
1622 532TIP3 H2 1620 0.545 0.429 1.313
1623 533TIP3 OH2 1621 0.576 -1.111 1.007
1624 533TIP3 H1 1622 0.479 -1.115 1.016
1625 533TIP3 H2 1623 0.584 -1.033 0.948
1626 534TIP3 OH2 1624 0.842 -1.289 1.212
1627 534TIP3 H1 1625 0.750 -1.308 1.188
1628 534TIP3 H2 1626 0.879 -1.379 1.204
1629 535TIP3 OH2 1627 0.722 -1.265 0.825
1630 535TIP3 H1 1628 0.782 -1.204 0.777
1631 535TIP3 H2 1629 0.675 -1.204 0.885
1632 536TIP3 OH2 1630 1.300 -1.276 1.270
1633 536TIP3 H1 1631 1.350 -1.194 1.253
1634 536TIP3 H2 1632 1.298 -1.278 1.367
1635 537TIP3 OH2 1633 0.691 0.347 0.886
1636 537TIP3 H1 1634 0.616 0.345 0.823
1637 537TIP3 H2 1635 0.708 0.443 0.887
1638 538TIP3 OH2 1636 0.911 -1.118 0.669
1639 538TIP3 H1 1637 0.948 -1.181 0.604
1640 538TIP3 H2 1638 0.990 -1.090 0.718
1641 539TIP3 OH2 1639 0.847 0.369 0.595
1642 539TIP3 H1 1640 0.837 0.375 0.691
1643 539TIP3 H2 1641 0.940 0.339 0.586
1644 540TIP3 OH2 1642 -1.280 1.214 1.141
1645 540TIP3 H1 1643 -1.341 1.280 1.181
1646 540TIP3 H2 1644 -1.316 1.130 1.174
1647 541TIP3 OH2 1645 0.011 0.971 1.195
1648 541TIP3 H1 1646 0.060 0.941 1.275
1649 541TIP3 H2 1647 0.082 1.012 1.144
1650 542TIP3 OH2 1648 -0.287 1.273 0.674
1651 542TIP3 H1 1649 -0.245 1.310 0.752
1652 542TIP3 H2 1650 -0.212 1.237 0.622
1653 543TIP3 OH2 1651 0.311 0.553 0.833
1654 543TIP3 H1 1652 0.219 0.571 0.862
1655 543TIP3 H2 1653 0.336 0.641 0.799
1656 544TIP3 OH2 1654 -0.355 0.873 0.689
1657 544TIP3 H1 1655 -0.425 0.861 0.756
1658 544TIP3 H2 1656 -0.391 0.817 0.616
1659 545TIP3 OH2 1657 -0.736 1.132 1.247
1660 545TIP3 H1 1658 -0.833 1.146 1.251
1661 545TIP3 H2 1659 -0.726 1.123 1.150
1662 546TIP3 OH2 1660 -0.256 1.230 1.070
1663 546TIP3 H1 1661 -0.277 1.322 1.094
1664 546TIP3 H2 1662 -0.169 1.237 1.027
1665 547TIP3 OH2 1663 -0.671 0.930 0.576
1666 547TIP3 H1 1664 -0.704 0.909 0.665
1667 547TIP3 H2 1665 -0.735 0.998 0.549
1668 548TIP3 OH2 1666 -1.285 0.938 1.238
1669 548TIP3 H1 1667 -1.342 0.916 1.314
1670 548TIP3 H2 1668 -1.197 0.929 1.277
1671 549TIP3 OH2 1669 -1.222 0.977 0.818
1672 549TIP3 H1 1670 -1.139 1.023 0.799
1673 549TIP3 H2 1671 -1.275 1.017 0.749
1674 550TIP3 OH2 1672 -1.018 1.131 1.211
1675 550TIP3 H1 1673 -1.100 1.138 1.160
1676 550TIP3 H2 1674 -0.996 1.035 1.200
1677 551TIP3 OH2 1675 -0.714 1.100 0.975
1678 551TIP3 H1 1676 -0.619 1.092 0.961
1679 551TIP3 H2 1677 -0.742 1.146 0.892
1680 552TIP3 OH2 1678 -0.768 1.192 0.727
1681 552TIP3 H1 1679 -0.821 1.169 0.649
1682 552TIP3 H2 1680 -0.691 1.237 0.687
1683 553TIP3 OH2 1681 -0.945 0.869 1.196
1684 553TIP3 H1 1682 -0.991 0.782 1.189
1685 553TIP3 H2 1683 -0.856 0.844 1.171
1686 554TIP3 OH2 1684 -0.124 0.953 0.789
1687 554TIP3 H1 1685 -0.207 0.919 0.748
1688 554TIP3 H2 1686 -0.146 1.046 0.797
1689 555TIP3 OH2 1687 0.001 1.215 0.914
1690 555TIP3 H1 1688 0.057 1.160 0.971
1691 555TIP3 H2 1689 0.034 1.186 0.827
1692 556TIP3 OH2 1690 0.424 1.161 0.876
1693 556TIP3 H1 1691 0.389 1.146 0.785
1694 556TIP3 H2 1692 0.411 1.259 0.879
1695 557TIP3 OH2 1693 -0.126 0.807 1.021
1696 557TIP3 H1 1694 -0.127 0.862 0.939
1697 557TIP3 H2 1695 -0.088 0.869 1.087
1698 558TIP3 OH2 1696 -0.437 1.026 1.092
1699 558TIP3 H1 1697 -0.366 1.092 1.078
1700 558TIP3 H2 1698 -0.472 1.054 1.177
1701 559TIP3 OH2 1699 -0.365 0.708 1.104
1702 559TIP3 H1 1700 -0.384 0.791 1.150
1703 559TIP3 H2 1701 -0.275 0.728 1.071
1704 560TIP3 OH2 1702 -0.780 0.866 0.823
1705 560TIP3 H1 1703 -0.791 0.945 0.879
1706 560TIP3 H2 1704 -0.692 0.837 0.855
1707 561TIP3 OH2 1705 -1.135 1.187 0.664
1708 561TIP3 H1 1706 -1.159 1.272 0.707
1709 561TIP3 H2 1707 -1.178 1.196 0.578
1710 562TIP3 OH2 1708 -0.558 1.303 0.604
1711 562TIP3 H1 1709 -0.539 1.388 0.558
1712 562TIP3 H2 1710 -0.468 1.281 0.635
1713 563TIP3 OH2 1711 0.327 1.133 0.628
1714 563TIP3 H1 1712 0.375 1.182 0.559
1715 563TIP3 H2 1713 0.293 1.057 0.577
1716 564TIP3 OH2 1714 0.269 1.262 1.225
1717 564TIP3 H1 1715 0.265 1.190 1.160
1718 564TIP3 H2 1716 0.181 1.301 1.217
1719 565TIP3 OH2 1717 0.242 0.897 0.515
1720 565TIP3 H1 1718 0.281 0.849 0.591
1721 565TIP3 H2 1719 0.148 0.872 0.520
1722 566TIP3 OH2 1720 0.216 1.065 1.031
1723 566TIP3 H1 1721 0.234 0.968 1.032
1724 566TIP3 H2 1722 0.290 1.092 0.972
1725 567TIP3 OH2 1723 0.281 0.800 1.037
1726 567TIP3 H1 1724 0.301 0.749 1.119
1727 567TIP3 H2 1725 0.213 0.742 0.998
1728 568TIP3 OH2 1726 0.406 0.783 0.709
1729 568TIP3 H1 1727 0.458 0.721 0.654
1730 568TIP3 H2 1728 0.473 0.850 0.732
1731 569TIP3 OH2 1729 -1.297 0.789 0.996
1732 569TIP3 H1 1730 -1.302 0.837 1.081
1733 569TIP3 H2 1731 -1.272 0.864 0.936
1734 570TIP3 OH2 1732 0.367 0.662 1.253
1735 570TIP3 H1 1733 0.434 0.592 1.242
1736 570TIP3 H2 1734 0.426 0.734 1.282
1737 571TIP3 OH2 1735 -1.078 0.633 1.186
1738 571TIP3 H1 1736 -1.122 0.617 1.102
1739 571TIP3 H2 1737 -1.040 0.545 1.205
1740 572TIP3 OH2 1738 -1.188 0.612 0.815
1741 572TIP3 H1 1739 -1.118 0.663 0.768
1742 572TIP3 H2 1740 -1.224 0.680 0.876
1743 573TIP3 OH2 1741 -0.611 0.608 1.207
1744 573TIP3 H1 1742 -0.521 0.629 1.177
1745 573TIP3 H2 1743 -0.609 0.512 1.217
1746 574TIP3 OH2 1744 0.079 0.634 0.952
1747 574TIP3 H1 1745 0.001 0.691 0.971
1748 574TIP3 H2 1746 0.035 0.546 0.958
1749 575TIP3 OH2 1747 -0.983 0.745 0.678
1750 575TIP3 H1 1748 -0.931 0.693 0.613
1751 575TIP3 H2 1749 -0.911 0.783 0.734
1752 576TIP3 OH2 1750 -0.522 0.839 0.909
1753 576TIP3 H1 1751 -0.482 0.760 0.949
1754 576TIP3 H2 1752 -0.492 0.907 0.973
1755 577TIP3 OH2 1753 0.622 1.274 1.078
1756 577TIP3 H1 1754 0.608 1.356 1.027
1757 577TIP3 H2 1755 0.561 1.214 1.032
1758 578TIP3 OH2 1756 1.110 1.110 1.235
1759 578TIP3 H1 1757 1.015 1.126 1.218
1760 578TIP3 H2 1758 1.143 1.103 1.143
1761 579TIP3 OH2 1759 1.248 1.001 0.562
1762 579TIP3 H1 1760 1.218 0.937 0.629
1763 579TIP3 H2 1761 1.177 0.997 0.497
1764 580TIP3 OH2 1762 0.584 0.830 1.291
1765 580TIP3 H1 1763 0.674 0.850 1.319
1766 580TIP3 H2 1764 0.595 0.819 1.195
1767 581TIP3 OH2 1765 0.597 0.971 0.794
1768 581TIP3 H1 1766 0.667 1.028 0.756
1769 581TIP3 H2 1767 0.538 1.040 0.830
1770 582TIP3 OH2 1768 0.836 1.132 1.195
1771 582TIP3 H1 1769 0.757 1.159 1.145
1772 582TIP3 H2 1770 0.842 1.036 1.175
1773 583TIP3 OH2 1771 1.199 1.095 0.971
1774 583TIP3 H1 1772 1.284 1.141 0.966
1775 583TIP3 H2 1773 1.152 1.137 0.895
1776 584TIP3 OH2 1774 1.084 1.181 0.747
1777 584TIP3 H1 1775 0.991 1.193 0.721
1778 584TIP3 H2 1776 1.124 1.146 0.666
1779 585TIP3 OH2 1777 0.895 0.866 1.164
1780 585TIP3 H1 1778 0.862 0.774 1.177
1781 585TIP3 H2 1779 0.984 0.849 1.134
1782 586TIP3 OH2 1780 1.144 0.861 0.791
1783 586TIP3 H1 1781 1.149 0.935 0.854
1784 586TIP3 H2 1782 1.194 0.793 0.838
1785 587TIP3 OH2 1783 0.748 1.190 0.704
1786 587TIP3 H1 1784 0.740 1.273 0.755
1787 587TIP3 H2 1785 0.725 1.220 0.616
1788 588TIP3 OH2 1786 0.570 0.804 1.012
1789 588TIP3 H1 1787 0.473 0.797 1.010
1790 588TIP3 H2 1788 0.587 0.864 0.937
1791 589TIP3 OH2 1789 0.812 0.616 1.222
1792 589TIP3 H1 1790 0.719 0.585 1.215
1793 589TIP3 H2 1791 0.858 0.530 1.213
1794 590TIP3 OH2 1792 0.724 0.617 0.837
1795 590TIP3 H1 1793 0.780 0.674 0.780
1796 590TIP3 H2 1794 0.684 0.682 0.899
1797 591TIP3 OH2 1795 1.267 0.567 1.239
1798 591TIP3 H1 1796 1.345 0.614 1.208
1799 591TIP3 H2 1797 1.290 0.542 1.330
1800 592TIP3 OH2 1798 0.907 0.762 0.664
1801 592TIP3 H1 1799 0.949 0.699 0.603
1802 592TIP3 H2 1800 0.984 0.795 0.714
1803 1SOD SOD 1801 -0.803 0.535 -0.778
1804 1CLA CLA 1802 -0.538 0.247 0.749
1805 0.00000 0.00000 0.00000