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452_c2.cor
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1369 lines (1369 loc) · 94.7 KB
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* GENERATION OF WATER BOX
* BUILD PSF.
* DATE: 3/18/24 17:19:21 CREATED BY USER: upadhyay
*
1364
1 1 CH3C C -1.36400 -16.25100 0.03600 CH3C 1 0.00000
2 1 CH3C H -0.89800 -16.87400 0.80700 CH3C 1 0.00000
3 1 CH3C H1 -2.41700 -16.07900 0.22200 CH3C 1 0.00000
4 1 CH3C C1 -0.60300 -15.00600 -0.02200 CH3C 1 0.00000
5 1 CH3C H2 -0.95700 -13.98800 -0.03700 CH3C 1 0.00000
6 1 CH3C O 0.67200 -15.10300 -0.01600 CH3C 1 0.00000
7 1 CH3C O1 1.15000 -16.34400 -0.00100 CH3C 1 0.00000
8 1 CH3C H3 -1.21600 -16.81200 -0.88900 CH3C 1 0.00000
9 2 TIP3 OH2 -4.11130 -5.64090 -4.79445 BULK 1 8.46814
10 2 TIP3 H1 -4.14955 -6.28727 -4.08949 BULK 1 8.57161
11 2 TIP3 H2 -4.43365 -6.10746 -5.56558 BULK 1 9.37731
12 3 TIP3 OH2 -11.74280 -6.02669 -3.20146 BULK 2 13.58174
13 3 TIP3 H1 -11.70159 -6.65236 -2.47822 BULK 2 13.68659
14 3 TIP3 H2 -11.04003 -5.40283 -3.01942 BULK 2 12.65661
15 4 TIP3 OH2 -0.40528 -2.70186 -6.49294 BULK 3 7.04433
16 4 TIP3 H1 -0.84601 -3.42226 -6.04238 BULK 3 6.99557
17 4 TIP3 H2 -0.41831 -1.98114 -5.86317 BULK 3 6.20295
18 5 TIP3 OH2 -10.81949 -1.57680 -4.66655 BULK 4 11.88799
19 5 TIP3 H1 -11.18897 -2.37875 -5.03612 BULK 4 12.49856
20 5 TIP3 H2 -9.87838 -1.74531 -4.62021 BULK 4 11.04422
21 6 TIP3 OH2 -3.29373 2.40231 -6.28090 BULK 5 7.48795
22 6 TIP3 H1 -2.67409 1.72578 -6.55398 BULK 5 7.28585
23 6 TIP3 H2 -3.50199 2.18439 -5.37241 BULK 5 6.77482
24 7 TIP3 OH2 -5.72186 -3.20876 -4.38835 BULK 6 7.89262
25 7 TIP3 H1 -5.41807 -3.89462 -4.98294 BULK 6 8.32786
26 7 TIP3 H2 -5.00046 -3.08989 -3.77055 BULK 6 6.98349
27 8 TIP3 OH2 2.94112 -11.60723 -3.52773 BULK 7 12.48291
28 8 TIP3 H1 2.99034 -10.99711 -2.79182 BULK 7 11.73341
29 8 TIP3 H2 3.36663 -11.14614 -4.25062 BULK 7 12.39510
30 9 TIP3 OH2 -2.58116 -8.81452 -4.06087 BULK 8 10.04235
31 9 TIP3 H1 -2.43857 -9.76082 -4.04071 BULK 8 10.84194
32 9 TIP3 H2 -2.68726 -8.60754 -4.98938 BULK 8 10.30558
33 10 TIP3 OH2 -1.70406 -10.58232 -8.38756 BULK 9 13.61031
34 10 TIP3 H1 -1.05763 -10.91100 -7.76280 BULK 9 13.43241
35 10 TIP3 H2 -1.19412 -10.06442 -9.01042 BULK 9 13.56120
36 11 TIP3 OH2 -7.64973 -6.76617 -6.81110 BULK 10 12.27561
37 11 TIP3 H1 -7.03363 -7.29263 -6.30170 BULK 10 11.93172
38 11 TIP3 H2 -8.23585 -7.40630 -7.21474 BULK 10 13.21874
39 12 TIP3 OH2 3.33258 -10.12931 -1.29175 BULK 11 10.74140
40 12 TIP3 H1 2.64404 -9.47124 -1.38709 BULK 11 9.93073
41 12 TIP3 H2 3.34804 -10.32652 -0.35521 BULK 11 10.86152
42 13 TIP3 OH2 -3.24716 -2.29493 -9.17040 BULK 12 9.99535
43 13 TIP3 H1 -3.54265 -2.61770 -10.02171 BULK 12 10.94702
44 13 TIP3 H2 -3.57138 -1.39526 -9.12914 BULK 12 9.90165
45 14 TIP3 OH2 -8.04700 -4.11947 -2.42694 BULK 13 9.36025
46 14 TIP3 H1 -8.78709 -3.52132 -2.32342 BULK 13 9.74736
47 14 TIP3 H2 -7.33305 -3.56551 -2.74258 BULK 13 8.60281
48 15 TIP3 OH2 0.05978 -11.29139 -6.40697 BULK 14 12.98262
49 15 TIP3 H1 -0.15542 -12.05705 -5.87437 BULK 14 13.41286
50 15 TIP3 H2 0.71552 -10.81893 -5.89412 BULK 14 12.34107
51 16 TIP3 OH2 -9.63957 -2.15517 -1.63979 BULK 15 10.01274
52 16 TIP3 H1 -9.64481 -1.27582 -2.01786 BULK 15 9.93589
53 16 TIP3 H2 -10.49316 -2.23876 -1.21480 BULK 15 10.79788
54 17 TIP3 OH2 0.10649 -0.86279 -4.14501 BULK 16 4.23519
55 17 TIP3 H1 -0.83514 -0.80440 -3.98332 BULK 16 4.14865
56 17 TIP3 H2 0.38310 0.04326 -4.28204 BULK 16 4.29936
57 18 TIP3 OH2 0.40719 -12.57626 -2.72762 BULK 17 12.87510
58 18 TIP3 H1 -0.32889 -11.96555 -2.76549 BULK 17 12.28538
59 18 TIP3 H2 1.09059 -12.16136 -3.25398 BULK 17 12.63632
60 19 TIP3 OH2 -1.64139 0.91856 -7.51985 BULK 18 7.75152
61 19 TIP3 H1 -1.21616 0.21135 -8.00489 BULK 18 8.09950
62 19 TIP3 H2 -1.32439 1.71983 -7.93663 BULK 18 8.22811
63 20 TIP3 OH2 -0.48174 -1.18059 -9.01119 BULK 19 9.10095
64 20 TIP3 H1 -0.73926 -1.87058 -9.62260 BULK 19 9.83056
65 20 TIP3 H2 -0.41066 -1.62347 -8.16560 BULK 19 8.33554
66 21 TIP3 OH2 1.20428 -2.61392 -0.53384 BULK 20 2.92709
67 21 TIP3 H1 1.34391 -3.20567 -1.27314 BULK 20 3.70180
68 21 TIP3 H2 1.37156 -1.74133 -0.88996 BULK 20 2.38861
69 22 TIP3 OH2 -4.32318 -5.65197 -10.76124 BULK 21 12.90112
70 22 TIP3 H1 -5.03463 -5.11700 -11.11319 BULK 21 13.23005
71 22 TIP3 H2 -3.63222 -5.59676 -11.42135 BULK 21 13.22739
72 23 TIP3 OH2 3.04621 -6.27412 -2.46780 BULK 22 7.39825
73 23 TIP3 H1 2.39362 -5.57956 -2.37871 BULK 22 6.52067
74 23 TIP3 H2 3.51124 -6.06403 -3.27764 BULK 22 7.73590
75 24 TIP3 OH2 -0.91741 -5.44264 -9.80965 BULK 23 11.25581
76 24 TIP3 H1 -1.64931 -5.21427 -9.23659 BULK 23 10.73422
77 24 TIP3 H2 -0.47019 -6.15637 -9.35490 BULK 23 11.20875
78 25 TIP3 OH2 -1.02006 -7.26838 -0.74195 BULK 24 7.37702
79 25 TIP3 H1 -0.94015 -6.50494 -0.17010 BULK 24 6.57473
80 25 TIP3 H2 -1.62129 -6.98914 -1.43244 BULK 24 7.31632
81 26 TIP3 OH2 -9.27204 -4.81202 -7.92715 BULK 25 13.11358
82 26 TIP3 H1 -9.60252 -5.18268 -8.74545 BULK 25 13.98397
83 26 TIP3 H2 -8.68363 -5.48262 -7.58032 BULK 25 12.76424
84 27 TIP3 OH2 -7.90529 -1.38396 -5.24593 BULK 26 9.58795
85 27 TIP3 H1 -8.00016 -1.96265 -6.00247 BULK 26 10.19236
86 27 TIP3 H2 -7.17593 -1.75539 -4.74965 BULK 26 8.78263
87 28 TIP3 OH2 -8.90549 -6.04346 -4.29365 BULK 27 11.58735
88 28 TIP3 H1 -8.34024 -5.92204 -5.05653 BULK 27 11.41046
89 28 TIP3 H2 -8.58660 -5.40596 -3.65480 BULK 27 10.78479
90 29 TIP3 OH2 -2.59627 -0.54027 -3.55960 BULK 28 4.43883
91 29 TIP3 H1 -2.83661 0.12204 -2.91168 BULK 28 4.06683
92 29 TIP3 H2 -2.79445 -1.37475 -3.13464 BULK 28 4.41869
93 30 TIP3 OH2 -8.02542 -1.64419 0.42354 BULK 29 8.20306
94 30 TIP3 H1 -8.33667 -0.86187 0.87886 BULK 29 8.42706
95 30 TIP3 H2 -8.67540 -1.79728 -0.26226 BULK 29 8.86350
96 31 TIP3 OH2 -2.04646 -6.28035 -12.12453 BULK 30 13.80706
97 31 TIP3 H1 -1.46691 -6.13032 -11.37764 BULK 30 13.00705
98 31 TIP3 H2 -1.63246 -5.80961 -12.84789 BULK 30 14.19453
99 32 TIP3 OH2 -11.10543 -5.44608 -0.34789 BULK 31 12.37382
100 32 TIP3 H1 -11.03511 -4.79540 0.35061 BULK 31 12.03713
101 32 TIP3 H2 -11.99621 -5.34333 -0.68280 BULK 31 13.15015
102 33 TIP3 OH2 -4.31997 0.45650 -8.68922 BULK 32 9.71458
103 33 TIP3 H1 -3.84621 0.75213 -7.91180 BULK 32 8.82924
104 33 TIP3 H2 -4.88304 1.19466 -8.92226 BULK 32 10.24099
105 34 TIP3 OH2 -9.78583 0.42731 1.18692 BULK 33 9.86681
106 34 TIP3 H1 -9.77830 0.29128 0.23947 BULK 33 9.78557
107 34 TIP3 H2 -10.70179 0.31012 1.43892 BULK 33 10.80255
108 35 TIP3 OH2 2.84152 -0.16407 -13.93517 BULK 34 14.22287
109 35 TIP3 H1 2.91487 0.77495 -13.76464 BULK 34 14.09121
110 35 TIP3 H2 3.74703 -0.46921 -13.99144 BULK 34 14.49209
111 36 TIP3 OH2 -14.18876 -3.37967 -1.52289 BULK 35 14.66500
112 36 TIP3 H1 -14.68992 -3.40773 -2.33792 BULK 35 15.26015
113 36 TIP3 H2 -14.18339 -4.28535 -1.21316 BULK 35 14.86622
114 37 TIP3 OH2 3.75936 0.06668 1.04350 BULK 36 3.90207
115 37 TIP3 H1 3.71004 -0.88851 1.00626 BULK 36 3.94543
116 37 TIP3 H2 2.93259 0.33421 1.44488 BULK 36 3.28625
117 38 TIP3 OH2 -5.26224 -0.35940 -0.08036 BULK 37 5.27511
118 38 TIP3 H1 -5.17478 0.46706 0.39455 BULK 37 5.21077
119 38 TIP3 H2 -6.12573 -0.68902 0.16857 BULK 37 6.16666
120 39 TIP3 OH2 -4.84766 3.41297 -10.27430 BULK 38 11.86210
121 39 TIP3 H1 -4.92306 3.29169 -11.22078 BULK 38 12.68769
122 39 TIP3 H2 -4.81479 4.36224 -10.15584 BULK 38 12.05621
123 40 TIP3 OH2 -11.19428 2.20167 -8.49340 BULK 39 14.22312
124 40 TIP3 H1 -11.04224 1.85371 -7.61475 BULK 39 13.54074
125 40 TIP3 H2 -12.04524 1.84540 -8.74868 BULK 39 15.00109
126 41 TIP3 OH2 -1.74606 2.56699 -13.27206 BULK 40 13.63032
127 41 TIP3 H1 -1.37122 1.82260 -13.74280 BULK 40 13.93078
128 41 TIP3 H2 -1.74169 2.29705 -12.35373 BULK 40 12.68560
129 42 TIP3 OH2 -2.07725 2.49270 -10.52284 BULK 41 11.01175
130 42 TIP3 H1 -3.01227 2.59289 -10.34414 BULK 41 11.08143
131 42 TIP3 H2 -1.79706 1.78330 -9.94452 BULK 41 10.26172
132 43 TIP3 OH2 0.91134 -8.44007 1.52372 BULK 42 8.62480
133 43 TIP3 H1 0.50402 -7.95951 0.80305 BULK 42 8.01578
134 43 TIP3 H2 0.95191 -9.34547 1.21580 BULK 42 9.47218
135 44 TIP3 OH2 -11.93971 -2.05613 -0.47961 BULK 43 12.12495
136 44 TIP3 H1 -11.72358 -2.41757 0.37997 BULK 43 11.97628
137 44 TIP3 H2 -12.79524 -2.43075 -0.68926 BULK 43 13.04231
138 45 TIP3 OH2 -4.65813 -13.86404 -1.10949 BULK 44 14.66768
139 45 TIP3 H1 -4.23782 -14.27933 -0.35643 BULK 44 14.89918
140 45 TIP3 H2 -5.59117 -14.04271 -0.99229 BULK 44 15.14740
141 46 TIP3 OH2 -1.33164 -10.10852 -0.25604 BULK 45 10.19907
142 46 TIP3 H1 -1.84569 -10.23430 0.54156 BULK 45 10.41349
143 46 TIP3 H2 -1.48717 -9.19621 -0.50042 BULK 45 9.32912
144 47 TIP3 OH2 -9.22990 -8.62063 -3.38917 BULK 46 13.07642
145 47 TIP3 H1 -9.87169 -8.66090 -2.68016 BULK 46 13.40316
146 47 TIP3 H2 -9.19270 -7.69416 -3.62687 BULK 46 12.52438
147 48 TIP3 OH2 -3.69744 -7.98359 -9.66009 BULK 47 13.06622
148 48 TIP3 H1 -4.10641 -7.16873 -9.95161 BULK 47 12.93398
149 48 TIP3 H2 -2.97682 -8.12358 -10.27438 BULK 47 13.43194
150 49 TIP3 OH2 -4.59528 -7.80795 1.82798 BULK 48 9.24242
151 49 TIP3 H1 -5.15790 -8.51279 2.14876 BULK 48 10.18277
152 49 TIP3 H2 -3.76894 -7.92876 2.29574 BULK 48 9.07418
153 50 TIP3 OH2 -2.69267 -8.53755 -6.84612 BULK 49 11.26985
154 50 TIP3 H1 -2.88822 -7.93187 -7.56106 BULK 49 11.33252
155 50 TIP3 H2 -2.51141 -9.37103 -7.28049 BULK 49 12.12967
156 51 TIP3 OH2 -11.47985 -8.30028 -1.52197 BULK 50 14.24774
157 51 TIP3 H1 -11.51791 -7.90012 -0.65326 BULK 50 13.98217
158 51 TIP3 H2 -11.97074 -9.11704 -1.43168 BULK 50 15.11519
159 52 TIP3 OH2 -3.42875 -6.89942 -2.17488 BULK 51 8.00553
160 52 TIP3 H1 -3.10527 -7.53045 -2.81783 BULK 51 8.61920
161 52 TIP3 H2 -3.86882 -7.43420 -1.51414 BULK 51 8.51632
162 53 TIP3 OH2 -6.65146 -10.97187 -7.39076 BULK 52 14.80700
163 53 TIP3 H1 -7.56235 -10.91519 -7.10216 BULK 52 15.05893
164 53 TIP3 H2 -6.14617 -11.03232 -6.58004 BULK 52 14.24024
165 54 TIP3 OH2 -2.24627 -11.73724 -4.12658 BULK 53 12.64268
166 54 TIP3 H1 -2.92311 -11.60593 -3.46261 BULK 53 12.45921
167 54 TIP3 H2 -2.73178 -11.89229 -4.93681 BULK 53 13.16288
168 55 TIP3 OH2 1.04124 3.93430 2.15018 BULK 54 4.60284
169 55 TIP3 H1 1.24111 4.35849 1.31571 BULK 54 4.71888
170 55 TIP3 H2 1.69661 4.27812 2.75722 BULK 54 5.36498
171 56 TIP3 OH2 -11.36078 -3.59157 1.75823 BULK 55 12.04401
172 56 TIP3 H1 -10.62854 -3.33698 2.31968 BULK 55 11.37903
173 56 TIP3 H2 -12.14091 -3.38703 2.27377 BULK 55 12.80796
174 57 TIP3 OH2 -5.33149 -8.18457 -5.50380 BULK 56 11.21177
175 57 TIP3 H1 -4.76715 -8.73091 -6.05084 BULK 56 11.64333
176 57 TIP3 H2 -5.47915 -8.70638 -4.71504 BULK 56 11.31609
177 58 TIP3 OH2 -6.70490 -9.79596 -3.08976 BULK 57 12.26634
178 58 TIP3 H1 -7.54037 -9.34201 -2.97952 BULK 57 12.36964
179 58 TIP3 H2 -6.18084 -9.52011 -2.33777 BULK 57 11.58881
180 59 TIP3 OH2 -6.16064 -3.58319 -11.40512 BULK 58 13.44877
181 59 TIP3 H1 -6.90554 -4.09066 -11.72733 BULK 58 14.21092
182 59 TIP3 H2 -6.29492 -3.53439 -10.45864 BULK 58 12.70831
183 60 TIP3 OH2 0.98925 -4.45037 -2.61836 BULK 59 5.25740
184 60 TIP3 H1 1.63113 -3.99374 -3.16214 BULK 59 5.34880
185 60 TIP3 H2 0.15894 -4.33713 -3.08095 BULK 59 5.32243
186 61 TIP3 OH2 -4.64143 -3.39886 -0.16821 BULK 60 5.75530
187 61 TIP3 H1 -4.98682 -3.78062 0.63875 BULK 60 6.29043
188 61 TIP3 H2 -4.84142 -2.46550 -0.09692 BULK 60 5.43392
189 62 TIP3 OH2 -1.54461 -8.90193 -11.54512 BULK 61 14.66015
190 62 TIP3 H1 -0.65271 -9.03943 -11.22600 BULK 61 14.42776
191 62 TIP3 H2 -1.48825 -8.11132 -12.08177 BULK 61 14.62797
192 63 TIP3 OH2 -11.03581 -4.28819 -5.63533 BULK 62 13.11238
193 63 TIP3 H1 -10.29109 -4.29062 -6.23668 BULK 62 12.77545
194 63 TIP3 H2 -10.95815 -5.11181 -5.15382 BULK 62 13.14434
195 64 TIP3 OH2 -4.03523 -2.12476 -12.37966 BULK 63 13.19294
196 64 TIP3 H1 -4.33039 -1.29797 -11.99818 BULK 63 12.82159
197 64 TIP3 H2 -4.73823 -2.74407 -12.18352 BULK 63 13.35735
198 65 TIP3 OH2 -7.01135 -6.31051 1.89249 BULK 64 9.62098
199 65 TIP3 H1 -7.30727 -6.47621 0.99740 BULK 64 9.81491
200 65 TIP3 H2 -6.07983 -6.53048 1.88188 BULK 64 9.11883
201 66 TIP3 OH2 -2.39107 -0.93731 -0.21771 BULK 65 2.57744
202 66 TIP3 H1 -3.29164 -0.75405 -0.48532 BULK 65 3.41160
203 66 TIP3 H2 -2.35696 -0.67838 0.70317 BULK 65 2.55146
204 67 TIP3 OH2 3.30346 -2.89235 0.98670 BULK 66 4.50024
205 67 TIP3 H1 2.45231 -2.65397 0.61934 BULK 66 3.66620
206 67 TIP3 H2 3.89380 -2.90903 0.23341 BULK 66 4.86607
207 68 TIP3 OH2 1.63543 0.09352 -11.38524 BULK 67 11.50248
208 68 TIP3 H1 1.26254 -0.73210 -11.07618 BULK 67 11.17191
209 68 TIP3 H2 1.91278 -0.08954 -12.28290 BULK 67 12.43126
210 69 TIP3 OH2 -1.20418 -5.09853 -4.36405 BULK 68 6.81836
211 69 TIP3 H1 -2.13249 -5.33034 -4.39112 BULK 68 7.22786
212 69 TIP3 H2 -0.75307 -5.87555 -4.69417 BULK 68 7.55807
213 70 TIP3 OH2 -8.66087 -0.77037 -8.23118 BULK 69 11.97315
214 70 TIP3 H1 -8.13365 0.00307 -8.43130 BULK 69 11.71508
215 70 TIP3 H2 -9.54102 -0.54545 -8.53278 BULK 69 12.81159
216 71 TIP3 OH2 -7.23364 -3.10738 -8.65475 BULK 70 11.69983
217 71 TIP3 H1 -7.47464 -2.18194 -8.61322 BULK 70 11.61114
218 71 TIP3 H2 -7.97428 -3.56625 -8.25836 BULK 70 12.02114
219 72 TIP3 OH2 -6.71898 1.04198 -2.33964 BULK 71 7.19057
220 72 TIP3 H1 -6.35651 1.89654 -2.57320 BULK 71 7.11501
221 72 TIP3 H2 -6.18746 0.75014 -1.59901 BULK 71 6.43461
222 73 TIP3 OH2 -8.55056 1.91438 -9.10953 BULK 72 12.63964
223 73 TIP3 H1 -9.50051 2.02012 -9.05820 BULK 72 13.28125
224 73 TIP3 H2 -8.19875 2.73512 -8.76478 BULK 72 12.30941
225 74 TIP3 OH2 -3.17490 -2.85895 -2.63908 BULK 73 5.02179
226 74 TIP3 H1 -3.60077 -3.08678 -1.81268 BULK 73 5.07736
227 74 TIP3 H2 -2.59432 -3.59777 -2.82155 BULK 73 5.25696
228 75 TIP3 OH2 -0.97201 -1.92990 -13.56518 BULK 74 13.73621
229 75 TIP3 H1 -0.61870 -2.30992 -12.76083 BULK 74 12.98296
230 75 TIP3 H2 -1.92066 -2.02342 -13.47825 BULK 74 13.76395
231 76 TIP3 OH2 -0.51648 1.69300 -0.16960 BULK 75 1.77813
232 76 TIP3 H1 -1.11816 1.13729 -0.66497 BULK 75 1.72797
233 76 TIP3 H2 -0.23511 2.35998 -0.79586 BULK 75 2.50163
234 77 TIP3 OH2 3.53143 2.54935 -13.36416 BULK 76 14.05599
235 77 TIP3 H1 4.27522 3.13540 -13.50400 BULK 76 14.50745
236 77 TIP3 H2 2.83724 3.11793 -13.03092 BULK 76 13.69584
237 78 TIP3 OH2 -0.10608 -3.25770 -11.33839 BULK 77 11.79758
238 78 TIP3 H1 -0.38332 -3.98577 -10.78228 BULK 77 11.50177
239 78 TIP3 H2 0.82122 -3.13850 -11.13313 BULK 77 11.59617
240 79 TIP3 OH2 -12.74269 0.73021 -2.32740 BULK 78 12.97406
241 79 TIP3 H1 -12.52566 -0.20155 -2.35843 BULK 78 12.74735
242 79 TIP3 H2 -12.49634 1.00471 -1.44412 BULK 78 12.61957
243 80 TIP3 OH2 -7.94417 -1.24791 -12.66192 BULK 79 14.99971
244 80 TIP3 H1 -7.79737 -1.76793 -11.87183 BULK 79 14.31310
245 80 TIP3 H2 -7.94700 -0.34115 -12.35533 BULK 79 14.69440
246 81 TIP3 OH2 -3.65955 -11.33320 -1.87248 BULK 80 12.05570
247 81 TIP3 H1 -2.96076 -11.25933 -1.22251 BULK 80 11.70612
248 81 TIP3 H2 -4.04041 -12.19770 -1.71819 BULK 80 12.96384
249 82 TIP3 OH2 -5.20645 0.44945 -11.91250 BULK 81 13.00833
250 82 TIP3 H1 -6.02284 0.94642 -11.86007 BULK 81 13.33535
251 82 TIP3 H2 -4.67682 0.92480 -12.55262 BULK 81 13.42744
252 83 TIP3 OH2 -5.13943 -8.96688 -0.75575 BULK 82 10.36291
253 83 TIP3 H1 -5.02040 -8.39334 0.00129 BULK 82 9.78022
254 83 TIP3 H2 -4.48397 -9.65494 -0.64097 BULK 82 10.66465
255 84 TIP3 OH2 -7.86814 1.49317 -11.93081 BULK 83 14.36946
256 84 TIP3 H1 -7.70727 2.29292 -12.43155 BULK 83 14.80550
257 84 TIP3 H2 -8.06536 1.79977 -11.04575 BULK 83 13.79484
258 85 TIP3 OH2 1.06515 -11.05985 0.07922 BULK 84 11.11131
259 85 TIP3 H1 0.14873 -10.79768 -0.00841 BULK 84 10.79871
260 85 TIP3 H2 1.40065 -11.06295 -0.81725 BULK 84 11.18118
261 86 TIP3 OH2 -0.33275 -7.30975 -5.82505 BULK 85 9.35278
262 86 TIP3 H1 -1.13031 -7.72473 -6.15355 BULK 85 9.94059
263 86 TIP3 H2 0.11236 -8.00038 -5.33400 BULK 85 9.61615
264 87 TIP3 OH2 0.75371 1.94650 -4.20270 BULK 86 4.69250
265 87 TIP3 H1 0.59814 2.62494 -4.85977 BULK 86 5.55566
266 87 TIP3 H2 1.68635 2.01843 -3.99964 BULK 86 4.78695
267 88 TIP3 OH2 -13.53235 2.61735 2.02482 BULK 87 13.93108
268 88 TIP3 H1 -12.99213 2.40075 2.78474 BULK 87 13.50236
269 88 TIP3 H2 -14.01355 1.81195 1.83507 BULK 87 14.24887
270 89 TIP3 OH2 -8.93501 1.53679 3.64524 BULK 88 9.77159
271 89 TIP3 H1 -8.16729 1.07787 3.98616 BULK 88 9.15183
272 89 TIP3 H2 -8.95639 1.31077 2.71536 BULK 88 9.45030
273 90 TIP3 OH2 -2.35814 -0.08310 2.37439 BULK 89 3.34746
274 90 TIP3 H1 -2.70919 -0.93980 2.61743 BULK 89 3.88251
275 90 TIP3 H2 -1.63182 0.05957 2.98129 BULK 89 3.39919
276 91 TIP3 OH2 -0.23876 0.86184 -14.74578 BULK 90 14.77287
277 91 TIP3 H1 0.04428 0.06736 -14.29309 BULK 90 14.29331
278 91 TIP3 H2 0.50103 1.09494 -15.30667 BULK 90 15.35396
279 92 TIP3 OH2 -13.62540 -3.57224 2.97925 BULK 91 14.39752
280 92 TIP3 H1 -13.48135 -4.47417 2.69292 BULK 91 14.45742
281 92 TIP3 H2 -14.39766 -3.28603 2.49148 BULK 91 14.97659
282 93 TIP3 OH2 -6.96979 -3.60243 2.41189 BULK 92 8.20809
283 93 TIP3 H1 -7.29841 -3.33162 1.55463 BULK 92 8.17211
284 93 TIP3 H2 -6.81797 -4.54345 2.32439 BULK 92 8.51649
285 94 TIP3 OH2 -1.23527 -3.68670 -0.20488 BULK 93 3.89354
286 94 TIP3 H1 -0.48979 -3.09833 -0.32448 BULK 93 3.15355
287 94 TIP3 H2 -1.99259 -3.10473 -0.14157 BULK 93 3.69186
288 95 TIP3 OH2 -12.79275 -6.37191 2.39918 BULK 94 14.49179
289 95 TIP3 H1 -12.38463 -7.22925 2.27824 BULK 94 14.52004
290 95 TIP3 H2 -13.05299 -6.35778 3.32021 BULK 94 14.89382
291 96 TIP3 OH2 -8.84572 -7.36334 -0.22653 BULK 95 11.51160
292 96 TIP3 H1 -9.46411 -6.68868 0.05394 BULK 95 11.58925
293 96 TIP3 H2 -8.50160 -7.04195 -1.05991 BULK 95 11.09007
294 97 TIP3 OH2 -3.82590 -4.89181 3.05095 BULK 96 6.91923
295 97 TIP3 H1 -2.87278 -4.80790 3.02355 BULK 96 6.36480
296 97 TIP3 H2 -3.98644 -5.60363 3.67044 BULK 96 7.79516
297 98 TIP3 OH2 -8.50635 -10.00826 0.85578 BULK 97 13.16266
298 98 TIP3 H1 -8.35626 -10.73713 0.25375 BULK 97 13.60800
299 98 TIP3 H2 -8.50411 -9.23109 0.29700 BULK 97 12.55473
300 99 TIP3 OH2 -8.09378 -11.63868 -1.65148 BULK 98 14.27220
301 99 TIP3 H1 -7.55803 -11.18701 -2.30355 BULK 98 13.69597
302 99 TIP3 H2 -8.94582 -11.74670 -2.07407 BULK 98 14.91022
303 100 TIP3 OH2 -6.51194 -6.19906 -1.41196 BULK 99 9.10096
304 100 TIP3 H1 -5.76146 -6.35531 -1.98518 BULK 99 8.80485
305 100 TIP3 H2 -6.85111 -5.34740 -1.68741 BULK 99 8.85324
306 101 TIP3 OH2 -2.09632 -8.38388 3.61657 BULK 100 9.36823
307 101 TIP3 H1 -1.90419 -9.31494 3.50502 BULK 100 10.13308
308 101 TIP3 H2 -1.23869 -7.95893 3.60611 BULK 100 8.82514
309 102 TIP3 OH2 -0.77960 -5.59536 1.69384 BULK 101 5.89788
310 102 TIP3 H1 -1.06110 -4.88590 1.11622 BULK 101 5.12289
311 102 TIP3 H2 0.16283 -5.66806 1.54296 BULK 101 5.87658
312 103 TIP3 OH2 -10.02772 -8.80991 2.76734 BULK 102 13.63187
313 103 TIP3 H1 -10.79482 -9.34243 2.55710 BULK 102 14.50338
314 103 TIP3 H2 -9.34882 -9.11987 2.16797 BULK 102 13.23906
315 104 TIP3 OH2 -6.02418 -9.86057 2.34372 BULK 103 11.79045
316 104 TIP3 H1 -6.25964 -10.07990 3.24521 BULK 103 12.30118
317 104 TIP3 H2 -6.80749 -10.06745 1.83397 BULK 103 12.29061
318 105 TIP3 OH2 -3.30852 -10.73322 1.41907 BULK 104 11.32087
319 105 TIP3 H1 -4.25598 -10.70125 1.55140 BULK 104 11.62055
320 105 TIP3 H2 -2.99585 -11.35851 2.07289 BULK 104 11.92845
321 106 TIP3 OH2 -1.67437 -12.09911 3.42426 BULK 105 12.68533
322 106 TIP3 H1 -1.77119 -13.05138 3.41845 BULK 105 13.60741
323 106 TIP3 H2 -1.99606 -11.83043 4.28481 BULK 105 12.73982
324 107 TIP3 OH2 3.46951 2.59707 -3.97351 BULK 106 5.87971
325 107 TIP3 H1 3.44818 2.78191 -3.03457 BULK 106 5.37006
326 107 TIP3 H2 4.16013 3.16547 -4.31437 BULK 106 6.77795
327 108 TIP3 OH2 3.03280 2.16418 -1.05160 BULK 107 3.87135
328 108 TIP3 H1 2.54567 1.42859 -1.42286 BULK 107 3.24743
329 108 TIP3 H2 3.58207 1.77057 -0.37366 BULK 107 4.01320
330 109 TIP3 OH2 1.48353 -2.04601 3.58643 BULK 108 4.38743
331 109 TIP3 H1 0.61764 -2.15104 3.98066 BULK 108 4.56664
332 109 TIP3 H2 1.86012 -1.28768 4.03290 BULK 108 4.62412
333 110 TIP3 OH2 2.78450 -3.78964 -10.89932 BULK 109 11.87055
334 110 TIP3 H1 3.63464 -3.36855 -10.77216 BULK 109 11.85737
335 110 TIP3 H2 2.79001 -4.52963 -10.29218 BULK 109 11.58579
336 111 TIP3 OH2 3.17906 -5.73590 -9.07575 BULK 110 11.19715
337 111 TIP3 H1 2.45252 -6.21564 -8.67799 BULK 110 10.95247
338 111 TIP3 H2 3.76039 -5.53043 -8.34359 BULK 110 10.69307
339 112 TIP3 OH2 2.93818 -2.95115 -4.12799 BULK 111 5.86366
340 112 TIP3 H1 3.77160 -3.32915 -4.40863 BULK 111 6.68911
341 112 TIP3 H2 3.05021 -2.00803 -4.24708 BULK 111 5.60122
342 113 TIP3 OH2 1.42441 -0.07340 -1.82115 BULK 112 2.31320
343 113 TIP3 H1 0.77694 0.25175 -1.19563 BULK 112 1.44794
344 113 TIP3 H2 0.90681 -0.51363 -2.49532 BULK 112 2.70421
345 114 TIP3 OH2 3.44737 -5.83505 -12.68462 BULK 113 14.38164
346 114 TIP3 H1 2.92548 -5.47864 -13.40353 BULK 113 14.77256
347 114 TIP3 H2 3.41429 -5.16027 -12.00653 BULK 113 13.50713
348 115 TIP3 OH2 0.96574 -7.21525 -8.51288 BULK 114 11.20096
349 115 TIP3 H1 0.81562 -8.16039 -8.53310 BULK 114 11.83516
350 115 TIP3 H2 0.61219 -6.93411 -7.66897 BULK 114 10.35711
351 116 TIP3 OH2 1.82203 -5.24492 1.12595 BULK 115 5.66540
352 116 TIP3 H1 2.40476 -5.97969 1.31767 BULK 115 6.57844
353 116 TIP3 H2 2.38596 -4.47289 1.17253 BULK 115 5.20331
354 117 TIP3 OH2 3.31874 -7.34234 1.81049 BULK 116 8.25845
355 117 TIP3 H1 2.45541 -7.72113 1.64496 BULK 116 8.26746
356 117 TIP3 H2 3.92311 -8.08086 1.73607 BULK 116 9.14905
357 118 TIP3 OH2 0.67622 -9.63267 -10.05037 BULK 117 13.93756
358 118 TIP3 H1 0.95593 -10.53963 -9.92620 BULK 117 14.50955
359 118 TIP3 H2 1.43539 -9.19852 -10.43945 BULK 117 13.98768
360 119 TIP3 OH2 1.28805 -9.05093 -4.61448 BULK 118 10.24070
361 119 TIP3 H1 2.22085 -8.83894 -4.64888 BULK 118 10.23089
362 119 TIP3 H2 1.05280 -8.94972 -3.69218 BULK 118 9.73849
363 120 TIP3 OH2 1.31724 -8.31440 -1.83854 BULK 119 8.61653
364 120 TIP3 H1 0.47437 -8.04636 -1.47256 BULK 119 8.19374
365 120 TIP3 H2 1.75967 -7.49221 -2.04943 BULK 119 7.96429
366 121 TIP3 OH2 3.12012 -12.22492 1.86409 BULK 120 12.75377
367 121 TIP3 H1 2.20269 -11.95421 1.82844 BULK 120 12.29220
368 121 TIP3 H2 3.24306 -12.76008 1.08006 BULK 120 13.20999
369 122 TIP3 OH2 0.20811 2.68701 -8.40133 BULK 121 8.82301
370 122 TIP3 H1 0.86040 2.33922 -9.00942 BULK 121 9.34782
371 122 TIP3 H2 0.71849 3.17533 -7.75536 BULK 121 8.41097
372 123 TIP3 OH2 -12.40714 -0.38385 2.14176 BULK 122 12.59649
373 123 TIP3 H1 -13.22789 -0.20920 1.68123 BULK 122 13.33594
374 123 TIP3 H2 -12.65936 -0.45738 3.06220 BULK 122 13.03249
375 124 TIP3 OH2 -9.45285 0.59027 -1.59984 BULK 123 9.60543
376 124 TIP3 H1 -9.87774 1.40012 -1.88238 BULK 123 10.15251
377 124 TIP3 H2 -8.54857 0.67568 -1.90186 BULK 123 8.78360
378 125 TIP3 OH2 -5.14171 1.98927 1.35953 BULK 124 5.67827
379 125 TIP3 H1 -4.95696 1.65588 2.23756 BULK 124 5.68507
380 125 TIP3 H2 -4.29526 2.29913 1.03745 BULK 124 4.98112
381 126 TIP3 OH2 -2.79667 3.27516 0.60367 BULK 125 4.34884
382 126 TIP3 H1 -2.11978 2.64239 0.36359 BULK 125 3.40703
383 126 TIP3 H2 -2.47479 3.67621 1.41100 BULK 125 4.65081
384 127 TIP3 OH2 2.12071 -14.13529 -0.31683 BULK 126 14.29700
385 127 TIP3 H1 1.30806 -13.81026 -0.70436 BULK 126 13.88994
386 127 TIP3 H2 2.35356 -14.89544 -0.84992 BULK 126 15.10417
387 128 TIP3 OH2 -12.05118 3.84666 -1.55231 BULK 127 12.74509
388 128 TIP3 H1 -12.77154 4.28676 -2.00354 BULK 127 13.61994
389 128 TIP3 H2 -12.41678 3.59613 -0.70391 BULK 127 12.94620
390 129 TIP3 OH2 -9.58392 3.44705 -2.52259 BULK 128 10.49272
391 129 TIP3 H1 -10.44870 3.51890 -2.11858 BULK 128 11.22704
392 129 TIP3 H2 -9.63902 3.99378 -3.30634 BULK 128 10.94499
393 130 TIP3 OH2 -4.87336 3.33494 -3.34699 BULK 129 6.78777
394 130 TIP3 H1 -5.32996 3.86391 -4.00115 BULK 129 7.70373
395 130 TIP3 H2 -4.71056 3.93808 -2.62176 BULK 129 6.67618
396 131 TIP3 OH2 -2.54573 2.21290 -2.40196 BULK 130 4.14090
397 131 TIP3 H1 -3.45036 2.37792 -2.66775 BULK 130 4.96753
398 131 TIP3 H2 -2.11687 3.06612 -2.46762 BULK 130 4.46893
399 132 TIP3 OH2 0.05846 3.78281 -2.10718 BULK 131 4.33050
400 132 TIP3 H1 -0.12334 4.69870 -2.31769 BULK 131 5.24067
401 132 TIP3 H2 0.23524 3.37252 -2.95372 BULK 131 4.48928
402 133 TIP3 OH2 -12.63637 2.46991 -4.64213 BULK 132 13.68677
403 133 TIP3 H1 -12.65477 2.04442 -3.78490 BULK 132 13.36594
404 133 TIP3 H2 -11.83158 2.15141 -5.05091 BULK 132 13.04326
405 134 TIP3 OH2 -10.49506 1.17978 -5.98714 BULK 133 12.14018
406 134 TIP3 H1 -10.71399 0.26352 -5.81754 BULK 133 12.19437
407 134 TIP3 H2 -9.67084 1.31982 -5.52100 BULK 133 11.21376
408 135 TIP3 OH2 -7.95781 1.64971 -5.13834 BULK 134 9.61513
409 135 TIP3 H1 -7.74524 0.76161 -5.42525 BULK 134 9.48694
410 135 TIP3 H2 -7.89330 1.61548 -4.18394 BULK 134 9.07851
411 136 TIP3 OH2 -4.44944 -12.68623 -5.99401 BULK 135 14.71959
412 136 TIP3 H1 -5.12376 -13.31567 -5.73843 BULK 135 15.37822
413 136 TIP3 H2 -3.88552 -13.17034 -6.59722 BULK 135 15.23412
414 137 TIP3 OH2 -4.52105 2.90332 -13.07328 BULK 136 14.13434
415 137 TIP3 H1 -3.65503 3.27006 -13.25146 BULK 136 14.12988
416 137 TIP3 H2 -4.76777 2.46412 -13.88720 BULK 136 14.88817
417 138 TIP3 OH2 2.18791 2.46635 -10.39417 BULK 137 10.90452
418 138 TIP3 H1 1.99362 1.71856 -10.95921 BULK 137 11.27085
419 138 TIP3 H2 2.14892 3.22436 -10.97738 BULK 137 11.64118
420 139 TIP3 OH2 1.40553 1.21759 1.75601 BULK 138 2.55766
421 139 TIP3 H1 0.62372 1.03139 1.23607 BULK 138 1.72646
422 139 TIP3 H2 1.33352 2.14702 1.97326 BULK 138 3.20651
423 140 TIP3 OH2 7.11320 -6.02669 -3.20146 BULK 139 9.85738
424 140 TIP3 H1 7.15441 -6.65236 -2.47822 BULK 139 10.07874
425 140 TIP3 H2 7.81597 -5.40283 -3.01942 BULK 139 9.96980
426 141 TIP3 OH2 8.03651 -1.57680 -4.66655 BULK 140 9.42595
427 141 TIP3 H1 7.66703 -2.37875 -5.03612 BULK 140 9.47651
428 141 TIP3 H2 8.97762 -1.74531 -4.62021 BULK 140 10.24647
429 142 TIP3 OH2 4.64656 -7.91654 -9.27367 BULK 141 13.04849
430 142 TIP3 H1 4.19890 -7.07067 -9.29202 BULK 141 12.40833
431 142 TIP3 H2 4.08568 -8.49612 -9.78916 BULK 141 13.59060
432 143 TIP3 OH2 5.35717 -5.75458 -7.14787 BULK 142 10.62575
433 143 TIP3 H1 5.57052 -6.52442 -6.62057 BULK 142 10.83654
434 143 TIP3 H2 6.09493 -5.66491 -7.75111 BULK 142 11.37185
435 144 TIP3 OH2 13.13414 -3.20876 -4.38835 BULK 143 14.21476
436 144 TIP3 H1 13.43793 -3.89462 -4.98294 BULK 143 14.85179
437 144 TIP3 H2 13.85554 -3.08989 -3.77055 BULK 143 14.68811
438 145 TIP3 OH2 6.04982 -8.31630 -6.02625 BULK 144 11.91960
439 145 TIP3 H1 6.70348 -8.86613 -5.59424 BULK 144 12.44349
440 145 TIP3 H2 6.07375 -8.59040 -6.94305 BULK 144 12.60521
441 146 TIP3 OH2 11.20627 -6.76617 -6.81110 BULK 145 14.75644
442 146 TIP3 H1 11.82237 -7.29263 -6.30170 BULK 145 15.25327
443 146 TIP3 H2 10.62015 -7.40630 -7.21474 BULK 145 14.82206
444 147 TIP3 OH2 8.23986 -11.79504 -2.71431 BULK 146 14.64192
445 147 TIP3 H1 8.02103 -11.26498 -3.48071 BULK 146 14.26016
446 147 TIP3 H2 7.57195 -11.56849 -2.06717 BULK 146 13.97990
447 148 TIP3 OH2 10.80900 -4.11947 -2.42694 BULK 147 11.81924
448 148 TIP3 H1 10.06891 -3.52132 -2.32342 BULK 147 10.91700
449 148 TIP3 H2 11.52295 -3.56551 -2.74258 BULK 147 12.36984
450 149 TIP3 OH2 7.83359 -9.90286 -4.76209 BULK 148 13.49479
451 149 TIP3 H1 8.44722 -9.27010 -4.38885 BULK 148 13.28730
452 149 TIP3 H2 8.34566 -10.37536 -5.41840 BULK 148 14.37558
453 150 TIP3 OH2 9.21643 -2.15517 -1.63979 BULK 149 9.60605
454 150 TIP3 H1 9.21119 -1.27582 -2.01786 BULK 149 9.51554
455 150 TIP3 H2 8.36284 -2.23876 -1.21480 BULK 149 8.74213
456 151 TIP3 OH2 5.33752 -2.48438 -10.85786 BULK 150 12.35129
457 151 TIP3 H1 5.06561 -2.25528 -11.74657 BULK 150 12.98955
458 151 TIP3 H2 5.38309 -1.64650 -10.39733 BULK 150 11.82341
459 152 TIP3 OH2 9.58396 -4.81202 -7.92715 BULK 151 13.33595
460 152 TIP3 H1 9.25348 -5.18268 -8.74545 BULK 151 13.74663
461 152 TIP3 H2 10.17237 -5.48262 -7.58032 BULK 151 13.82018
462 153 TIP3 OH2 10.95071 -1.38396 -5.24593 BULK 152 12.22101
463 153 TIP3 H1 10.85584 -1.96265 -6.00247 BULK 152 12.55909
464 153 TIP3 H2 11.68007 -1.75539 -4.74965 BULK 152 12.73046
465 154 TIP3 OH2 9.95051 -6.04346 -4.29365 BULK 153 12.40853
466 154 TIP3 H1 10.51576 -5.92204 -5.05653 BULK 153 13.08512
467 154 TIP3 H2 10.26940 -5.40596 -3.65480 BULK 153 12.16727
468 155 TIP3 OH2 10.83058 -1.64419 0.42354 BULK 154 10.96286
469 155 TIP3 H1 10.51933 -0.86187 0.87886 BULK 154 10.59111
470 155 TIP3 H2 10.18060 -1.79728 -0.26226 BULK 154 10.34135
471 156 TIP3 OH2 7.75057 -5.44608 -0.34789 BULK 155 9.47904
472 156 TIP3 H1 7.82089 -4.79540 0.35061 BULK 155 9.18069
473 156 TIP3 H2 6.85979 -5.34333 -0.68280 BULK 155 8.72205
474 157 TIP3 OH2 9.07017 0.42731 1.18692 BULK 156 9.15747
475 157 TIP3 H1 9.07770 0.29128 0.23947 BULK 156 9.08553
476 157 TIP3 H2 8.15421 0.31012 1.43892 BULK 156 8.28600
477 158 TIP3 OH2 8.57423 -5.74259 -10.33787 BULK 157 14.60706
478 158 TIP3 H1 8.28236 -4.97442 -10.82874 BULK 157 14.51220
479 158 TIP3 H2 7.89975 -6.40197 -10.50073 BULK 157 14.61700
480 159 TIP3 OH2 4.66724 -3.37967 -1.52289 BULK 158 5.96024
481 159 TIP3 H1 4.16608 -3.40773 -2.33792 BULK 158 5.86811
482 159 TIP3 H2 4.67261 -4.28535 -1.21316 BULK 158 6.45518
483 160 TIP3 OH2 4.41751 -0.59929 -4.63887 BULK 159 6.43371
484 160 TIP3 H1 5.36357 -0.74359 -4.65792 BULK 159 7.14262
485 160 TIP3 H2 4.30514 0.18499 -4.10175 BULK 159 5.94918
486 161 TIP3 OH2 13.59376 -0.35940 -0.08036 BULK 160 13.59875
487 161 TIP3 H1 13.68122 0.46706 0.39455 BULK 160 13.69487
488 161 TIP3 H2 12.73027 -0.68902 0.16857 BULK 160 12.75002
489 162 TIP3 OH2 7.66172 2.20167 -8.49340 BULK 161 11.64848
490 162 TIP3 H1 7.81376 1.85371 -7.61475 BULK 161 11.06686
491 162 TIP3 H2 6.81076 1.84540 -8.74868 BULK 161 11.23972
492 163 TIP3 OH2 6.91629 -2.05613 -0.47961 BULK 162 7.23137
493 163 TIP3 H1 7.13242 -2.41757 0.37997 BULK 162 7.54059
494 163 TIP3 H2 6.06076 -2.43075 -0.68926 BULK 162 6.56631
495 164 TIP3 OH2 9.62610 -8.62063 -3.38917 BULK 163 13.35903
496 164 TIP3 H1 8.98431 -8.66090 -2.68016 BULK 163 12.76371
497 164 TIP3 H2 9.66330 -7.69416 -3.62687 BULK 163 12.87376
498 165 TIP3 OH2 7.37615 -8.30028 -1.52197 BULK 164 11.20797
499 165 TIP3 H1 7.33809 -7.90012 -0.65326 BULK 164 10.80214
500 165 TIP3 H2 6.88526 -9.11704 -1.43168 BULK 164 11.51421
501 166 TIP3 OH2 3.98423 -11.18410 -7.67150 BULK 165 14.13542
502 166 TIP3 H1 4.61500 -11.21289 -6.95211 BULK 165 13.97709
503 166 TIP3 H2 4.43366 -11.60923 -8.40191 BULK 165 15.00079
504 167 TIP3 OH2 7.03288 -9.34324 -8.56400 BULK 166 14.49481
505 167 TIP3 H1 6.14368 -9.24369 -8.90404 BULK 166 14.22928
506 167 TIP3 H2 7.32937 -10.18494 -8.91021 BULK 166 15.38975
507 168 TIP3 OH2 7.49522 -3.59157 1.75823 BULK 167 8.49524
508 168 TIP3 H1 8.22746 -3.33698 2.31968 BULK 167 9.17646
509 168 TIP3 H2 6.71509 -3.38703 2.27377 BULK 167 7.85713
510 169 TIP3 OH2 14.21457 -3.39886 -0.16821 BULK 168 14.61624
511 169 TIP3 H1 13.86918 -3.78062 0.63875 BULK 168 14.38941
512 169 TIP3 H2 14.01458 -2.46550 -0.09692 BULK 168 14.23013
513 170 TIP3 OH2 7.82019 -4.28819 -5.63533 BULK 169 10.54992
514 170 TIP3 H1 8.56491 -4.29062 -6.23668 BULK 169 11.43080
515 170 TIP3 H2 7.89785 -5.11181 -5.15382 BULK 169 10.72700
516 171 TIP3 OH2 4.82816 -5.82750 -0.32048 BULK 170 7.57454
517 171 TIP3 H1 5.05102 -6.24554 0.51127 BULK 170 8.04867
518 171 TIP3 H2 4.22617 -6.44000 -0.74320 BULK 170 7.73864
519 172 TIP3 OH2 11.84465 -6.31051 1.89249 BULK 171 13.55359
520 172 TIP3 H1 11.54873 -6.47621 0.99740 BULK 171 13.27815
521 172 TIP3 H2 12.77617 -6.53048 1.88188 BULK 171 14.47132
522 173 TIP3 OH2 10.19513 -0.77037 -8.23118 BULK 172 13.12579
523 173 TIP3 H1 10.72235 0.00307 -8.43130 BULK 172 13.64022
524 173 TIP3 H2 9.31498 -0.54545 -8.53278 BULK 172 12.64415
525 174 TIP3 OH2 11.62236 -3.10738 -8.65475 BULK 173 14.82025
526 174 TIP3 H1 11.38136 -2.18194 -8.61322 BULK 173 14.43896
527 174 TIP3 H2 10.88172 -3.56625 -8.25836 BULK 173 14.11844
528 175 TIP3 OH2 12.13702 1.04198 -2.33964 BULK 174 12.40431
529 175 TIP3 H1 12.49949 1.89654 -2.57320 BULK 174 12.90176
530 175 TIP3 H2 12.66854 0.75014 -1.59901 BULK 174 12.79107
531 176 TIP3 OH2 10.30544 1.91438 -9.10953 BULK 175 13.88706
532 176 TIP3 H1 9.35549 2.02012 -9.05820 BULK 175 13.17790
533 176 TIP3 H2 10.65725 2.73512 -8.76478 BULK 175 14.06695
534 177 TIP3 OH2 6.46211 -11.07423 -0.76234 BULK 176 12.84440
535 177 TIP3 H1 5.56934 -10.73569 -0.82994 BULK 176 12.12277
536 177 TIP3 H2 6.36339 -11.92962 -0.34426 BULK 176 13.52506
537 178 TIP3 OH2 6.11331 0.73021 -2.32740 BULK 177 6.58198
538 178 TIP3 H1 6.33034 -0.20155 -2.35843 BULK 177 6.75840
539 178 TIP3 H2 6.35966 1.00471 -1.44412 BULK 177 6.59850
540 179 TIP3 OH2 7.36494 -3.99558 -12.15138 BULK 178 14.76018
541 179 TIP3 H1 6.67887 -3.64333 -11.58441 BULK 178 13.85928
542 179 TIP3 H2 7.88773 -3.23262 -12.39795 BULK 178 15.04577
543 180 TIP3 OH2 6.03528 0.00498 -9.30498 BULK 179 11.09086
544 180 TIP3 H1 5.20314 0.47725 -9.27784 BULK 179 10.64794
545 180 TIP3 H2 6.58111 0.51474 -9.90367 BULK 179 11.90204
546 181 TIP3 OH2 5.32365 2.61735 2.02482 BULK 180 6.26830
547 181 TIP3 H1 5.86387 2.40075 2.78474 BULK 180 6.92122
548 181 TIP3 H2 4.84245 1.81195 1.83507 BULK 180 5.48634
549 182 TIP3 OH2 9.92099 1.53679 3.64524 BULK 181 10.68061
550 182 TIP3 H1 10.68871 1.07787 3.98616 BULK 181 11.45861
551 182 TIP3 H2 9.89961 1.31077 2.71536 BULK 181 10.34860
552 183 TIP3 OH2 5.23060 -3.57224 2.97925 BULK 182 6.99972
553 183 TIP3 H1 5.37465 -4.47417 2.69292 BULK 182 7.49379
554 183 TIP3 H2 4.45834 -3.28603 2.49148 BULK 182 6.07308
555 184 TIP3 OH2 11.88621 -3.60243 2.41189 BULK 183 12.65214
556 184 TIP3 H1 11.55759 -3.33162 1.55463 BULK 183 12.12825
557 184 TIP3 H2 12.03803 -4.54345 2.32439 BULK 183 13.07516
558 185 TIP3 OH2 6.06325 -6.37191 2.39918 BULK 184 9.11704
559 185 TIP3 H1 6.47137 -7.22925 2.27824 BULK 184 9.96650
560 185 TIP3 H2 5.80301 -6.35778 3.32021 BULK 184 9.22606
561 186 TIP3 OH2 10.01028 -7.36334 -0.22653 BULK 185 12.42883
562 186 TIP3 H1 9.39189 -6.68868 0.05394 BULK 185 11.53035
563 186 TIP3 H2 10.35440 -7.04195 -1.05991 BULK 185 12.56687
564 187 TIP3 OH2 10.34965 -10.00826 0.85578 BULK 186 14.42265
565 187 TIP3 H1 10.49974 -10.73713 0.25375 BULK 186 15.01982
566 187 TIP3 H2 10.35189 -9.23109 0.29700 BULK 186 13.87310
567 188 TIP3 OH2 12.34406 -6.19906 -1.41196 BULK 187 13.88517
568 188 TIP3 H1 13.09454 -6.35531 -1.98518 BULK 187 14.69006
569 188 TIP3 H2 12.00489 -5.34740 -1.68741 BULK 187 13.24988
570 189 TIP3 OH2 8.82828 -8.80991 2.76734 BULK 188 12.77542
571 189 TIP3 H1 8.06118 -9.34243 2.55710 BULK 188 12.60169
572 189 TIP3 H2 9.50718 -9.11987 2.16797 BULK 188 13.35136
573 190 TIP3 OH2 7.00856 -10.88953 2.47181 BULK 189 13.18377
574 190 TIP3 H1 7.22030 -11.59592 1.86156 BULK 189 13.78636
575 190 TIP3 H2 6.89731 -11.32693 3.31593 BULK 189 13.66996
576 191 TIP3 OH2 5.25805 -1.68612 -13.83600 BULK 190 14.89714
577 191 TIP3 H1 6.17197 -1.60723 -13.56261 BULK 190 14.98735
578 191 TIP3 H2 5.26536 -2.37316 -14.50244 BULK 190 15.61014
579 192 TIP3 OH2 3.90711 3.70673 -8.75861 BULK 191 10.28195
580 192 TIP3 H1 3.25982 3.24490 -9.29149 BULK 191 10.36762
581 192 TIP3 H2 4.26157 3.03506 -8.17599 BULK 191 9.70666
582 193 TIP3 OH2 4.77703 1.78743 -6.95399 BULK 192 8.62397
583 193 TIP3 H1 4.44271 0.90716 -6.78197 BULK 192 8.15817
584 193 TIP3 H2 4.99927 2.13293 -6.08943 BULK 192 8.16230
585 194 TIP3 OH2 4.85698 -5.13703 -4.50250 BULK 193 8.38164
586 194 TIP3 H1 5.04127 -5.21886 -5.43821 BULK 193 9.06780
587 194 TIP3 H2 5.70627 -5.26133 -4.07886 BULK 193 8.76814
588 195 TIP3 OH2 4.45446 -9.86653 1.63838 BULK 194 10.94874
589 195 TIP3 H1 5.37395 -9.98870 1.87469 BULK 194 11.49644
590 195 TIP3 H2 4.00491 -10.61656 2.02773 BULK 194 11.52660
591 196 TIP3 OH2 5.67571 -11.55437 -5.47033 BULK 195 13.98720
592 196 TIP3 H1 6.12087 -12.34612 -5.16836 BULK 195 14.71746
593 196 TIP3 H2 6.14201 -10.83785 -5.03977 BULK 195 13.43810
594 197 TIP3 OH2 3.97974 -8.55507 -4.40131 BULK 196 10.41149
595 197 TIP3 H1 4.47172 -8.77602 -5.19211 BULK 196 11.13431
596 197 TIP3 H2 4.34183 -7.71473 -4.12036 BULK 196 9.76452
597 198 TIP3 OH2 4.25693 -13.55926 -2.00282 BULK 197 14.35223
598 198 TIP3 H1 3.59198 -13.80523 -1.35973 BULK 197 14.32954
599 198 TIP3 H2 3.81406 -12.93722 -2.58002 BULK 197 13.73227
600 199 TIP3 OH2 6.44886 -0.38385 2.14176 BULK 198 6.80605
601 199 TIP3 H1 5.62811 -0.20920 1.68123 BULK 198 5.87758
602 199 TIP3 H2 6.19664 -0.45738 3.06220 BULK 198 6.92709
603 200 TIP3 OH2 9.40315 0.59027 -1.59984 BULK 199 9.55652
604 200 TIP3 H1 8.97826 1.40012 -1.88238 BULK 199 9.27970
605 200 TIP3 H2 10.30743 0.67568 -1.90186 BULK 199 10.50318
606 201 TIP3 OH2 13.71429 1.98927 1.35953 BULK 200 13.92434
607 201 TIP3 H1 13.89904 1.65588 2.23756 BULK 200 14.17504
608 201 TIP3 H2 14.56074 2.29913 1.03745 BULK 200 14.77760
609 202 TIP3 OH2 6.80482 3.84666 -1.55231 BULK 201 7.96944
610 202 TIP3 H1 6.08446 4.28676 -2.00354 BULK 201 7.70786
611 202 TIP3 H2 6.43922 3.59613 -0.70391 BULK 201 7.40886
612 203 TIP3 OH2 9.27208 3.44705 -2.52259 BULK 202 10.20867
613 203 TIP3 H1 8.40730 3.51890 -2.11858 BULK 202 9.35701
614 203 TIP3 H2 9.21698 3.99378 -3.30634 BULK 202 10.57520
615 204 TIP3 OH2 13.98264 3.33494 -3.34699 BULK 203 14.75935
616 204 TIP3 H1 13.52604 3.86391 -4.00115 BULK 203 14.62507
617 204 TIP3 H2 14.14544 3.93808 -2.62176 BULK 203 14.91561
618 205 TIP3 OH2 6.21963 2.46991 -4.64213 BULK 204 8.14454
619 205 TIP3 H1 6.20123 2.04442 -3.78490 BULK 204 7.54721
620 205 TIP3 H2 7.02442 2.15141 -5.05091 BULK 204 8.91530
621 206 TIP3 OH2 8.36094 1.17978 -5.98714 BULK 205 10.35099
622 206 TIP3 H1 8.14201 0.26352 -5.81754 BULK 205 10.01027
623 206 TIP3 H2 9.18516 1.31982 -5.52100 BULK 205 10.79771
624 207 TIP3 OH2 10.89819 1.64971 -5.13834 BULK 206 12.16119
625 207 TIP3 H1 11.11076 0.76161 -5.42525 BULK 206 12.38799
626 207 TIP3 H2 10.96270 1.61548 -4.18394 BULK 206 11.84465
627 208 TIP3 OH2 5.47060 1.69383 -11.47090 BULK 207 12.82100
628 208 TIP3 H1 4.78559 1.65572 -12.13839 BULK 207 13.15233
629 208 TIP3 H2 5.47432 2.60659 -11.18269 BULK 207 12.72065
630 209 TIP3 OH2 -4.11130 13.21510 -4.79445 BULK 208 14.64678
631 209 TIP3 H1 -4.14955 12.56873 -4.08949 BULK 208 13.85336
632 209 TIP3 H2 -4.43365 12.74854 -5.56558 BULK 208 14.59993
633 210 TIP3 OH2 2.94112 7.24877 -3.52773 BULK 209 8.58135
634 210 TIP3 H1 2.99034 7.85889 -2.79182 BULK 209 8.85993
635 210 TIP3 H2 3.36663 7.70986 -4.25062 BULK 209 9.42570
636 211 TIP3 OH2 -2.58116 10.04148 -4.06087 BULK 210 11.13482
637 211 TIP3 H1 -2.43857 9.09518 -4.04071 BULK 210 10.24676
638 211 TIP3 H2 -2.68726 10.24846 -4.98938 BULK 210 11.71094
639 212 TIP3 OH2 -9.42633 8.14312 -6.78839 BULK 211 14.18620
640 212 TIP3 H1 -9.38322 9.00297 -7.20676 BULK 211 14.86726
641 212 TIP3 H2 -9.88392 7.59059 -7.42207 BULK 211 14.50503
642 213 TIP3 OH2 -1.70406 8.27368 -8.38756 BULK 212 11.90414
643 213 TIP3 H1 -1.05763 7.94500 -7.76280 BULK 212 11.15807
644 213 TIP3 H2 -1.19412 8.79158 -9.01042 BULK 212 12.64537
645 214 TIP3 OH2 3.33258 8.72669 -1.29175 BULK 213 9.43026
646 214 TIP3 H1 2.64404 9.38476 -1.38709 BULK 213 9.84828
647 214 TIP3 H2 3.34804 8.52948 -0.35521 BULK 213 9.16992
648 215 TIP3 OH2 -10.61614 7.06096 -2.71431 BULK 214 13.03560
649 215 TIP3 H1 -10.83497 7.59102 -3.48071 BULK 214 13.67974
650 215 TIP3 H2 -11.28405 7.28751 -2.06717 BULK 214 13.59083
651 216 TIP3 OH2 0.05978 7.56461 -6.40697 BULK 215 9.91343
652 216 TIP3 H1 -0.15542 6.79895 -5.87437 BULK 215 8.98654
653 216 TIP3 H2 0.71552 8.03707 -5.89412 BULK 215 9.99235
654 217 TIP3 OH2 -11.02241 8.95314 -4.76209 BULK 216 14.97764
655 217 TIP3 H1 -10.40878 9.58590 -4.38885 BULK 216 14.81533
656 217 TIP3 H2 -10.51034 8.48064 -5.41840 BULK 216 14.55154
657 218 TIP3 OH2 0.40719 6.27974 -2.72762 BULK 217 6.85863
658 218 TIP3 H1 -0.32889 6.89045 -2.76549 BULK 217 7.43198
659 218 TIP3 H2 1.09059 6.69464 -3.25398 BULK 217 7.52302
660 219 TIP3 OH2 -6.58967 4.36647 -5.26182 BULK 218 9.49613
661 219 TIP3 H1 -6.70725 3.41807 -5.31599 BULK 218 9.21575
662 219 TIP3 H2 -7.44466 4.69908 -4.98871 BULK 218 10.11887
663 220 TIP3 OH2 3.04621 12.58188 -2.46780 BULK 219 13.17850
664 220 TIP3 H1 2.39362 13.27644 -2.37871 BULK 219 13.69859
665 220 TIP3 H2 3.51124 12.79197 -3.27764 BULK 219 13.66404
666 221 TIP3 OH2 -1.02006 11.58762 -0.74195 BULK 220 11.65606
667 221 TIP3 H1 -0.94015 12.35106 -0.17010 BULK 220 12.38795
668 221 TIP3 H2 -1.62129 11.86686 -1.43244 BULK 220 12.06245
669 222 TIP3 OH2 1.65238 4.32569 -12.31156 BULK 221 13.15357
670 222 TIP3 H1 0.75245 4.46459 -12.01650 BULK 221 12.84114
671 222 TIP3 H2 1.90422 5.15715 -12.71339 BULK 221 13.85108
672 223 TIP3 OH2 0.91134 10.41593 1.52372 BULK 222 10.56616
673 223 TIP3 H1 0.50402 10.89649 0.80305 BULK 222 10.93766
674 223 TIP3 H2 0.95191 9.51053 1.21580 BULK 222 9.63506
675 224 TIP3 OH2 -9.32091 5.26992 -4.48419 BULK 223 11.60859
676 224 TIP3 H1 -10.18254 5.18274 -4.89190 BULK 223 12.42882
677 224 TIP3 H2 -9.34334 6.12593 -4.05643 BULK 223 11.88611
678 225 TIP3 OH2 -4.65813 4.99196 -1.10949 BULK 224 6.91728
679 225 TIP3 H1 -4.23782 4.57667 -0.35643 BULK 224 6.24756
680 225 TIP3 H2 -5.59117 4.81329 -0.99229 BULK 224 7.44403
681 226 TIP3 OH2 -1.33164 8.74748 -0.25604 BULK 225 8.85196
682 226 TIP3 H1 -1.84569 8.62170 0.54156 BULK 225 8.83366
683 226 TIP3 H2 -1.48717 9.65979 -0.50042 BULK 225 9.78640
684 227 TIP3 OH2 -9.22990 10.23537 -3.38917 BULK 226 14.19296
685 227 TIP3 H1 -9.87169 10.19510 -2.68016 BULK 226 14.44207
686 227 TIP3 H2 -9.19270 11.16184 -3.62687 BULK 226 14.90793
687 228 TIP3 OH2 -4.59528 11.04805 1.82798 BULK 227 12.10444
688 228 TIP3 H1 -5.15790 10.34321 2.14876 BULK 227 11.75598
689 228 TIP3 H2 -3.76894 10.92724 2.29574 BULK 227 11.78473
690 229 TIP3 OH2 -2.69267 10.31845 -6.84612 BULK 228 12.67241
691 229 TIP3 H1 -2.88822 10.92413 -7.56106 BULK 228 13.59588
692 229 TIP3 H2 -2.51141 9.48497 -7.28049 BULK 228 12.21791
693 230 TIP3 OH2 -3.42875 11.95658 -2.17488 BULK 229 12.62720
694 230 TIP3 H1 -3.10527 11.32555 -2.81783 BULK 229 12.07687
695 230 TIP3 H2 -3.86882 11.42180 -1.51414 BULK 229 12.15392
696 231 TIP3 OH2 -6.65146 7.88413 -7.39076 BULK 230 12.68955
697 231 TIP3 H1 -7.56235 7.94081 -7.10216 BULK 230 13.06469
698 231 TIP3 H2 -6.14617 7.82368 -6.58004 BULK 230 11.92821
699 232 TIP3 OH2 -2.24627 7.11876 -4.12658 BULK 231 8.52942
700 232 TIP3 H1 -2.92311 7.25007 -3.46261 BULK 231 8.54972
701 232 TIP3 H2 -2.73178 6.96371 -4.93681 BULK 231 8.96258
702 233 TIP3 OH2 -5.33149 10.67143 -5.50380 BULK 232 13.13758
703 233 TIP3 H1 -4.76715 10.12509 -6.05084 BULK 232 12.72225
704 233 TIP3 H2 -5.47915 10.14962 -4.71504 BULK 232 12.46063
705 234 TIP3 OH2 -6.70490 9.06004 -3.08976 BULK 233 11.68702
706 234 TIP3 H1 -7.54037 9.51399 -2.97952 BULK 233 12.50002
707 234 TIP3 H2 -6.18084 9.33589 -2.33777 BULK 233 11.43795
708 235 TIP3 OH2 0.98925 14.40563 -2.61836 BULK 234 14.67503
709 235 TIP3 H1 1.63113 14.86226 -3.16214 BULK 234 15.28222
710 235 TIP3 H2 0.15894 14.51887 -3.08095 BULK 234 14.84301
711 236 TIP3 OH2 -7.01135 12.54549 1.89249 BULK 235 14.49585
712 236 TIP3 H1 -7.30727 12.37979 0.99740 BULK 235 14.41007
713 236 TIP3 H2 -6.07983 12.32552 1.88188 BULK 235 13.87170
714 237 TIP3 OH2 -1.20418 13.75747 -4.36405 BULK 236 14.48319
715 237 TIP3 H1 -2.13249 13.52566 -4.39112 BULK 236 14.37960
716 237 TIP3 H2 -0.75307 12.98045 -4.69417 BULK 236 13.82369
717 238 TIP3 OH2 -12.39389 7.78177 -0.76234 BULK 237 14.65420
718 238 TIP3 H1 -13.28666 8.12031 -0.82994 BULK 237 15.59370
719 238 TIP3 H2 -12.49261 6.92638 -0.34426 BULK 237 14.28840
720 239 TIP3 OH2 -3.65955 7.52280 -1.87248 BULK 238 8.57268
721 239 TIP3 H1 -2.96076 7.59667 -1.22251 BULK 238 8.24439
722 239 TIP3 H2 -4.04041 6.65830 -1.71819 BULK 238 7.97559
723 240 TIP3 OH2 -2.87506 7.17497 -10.77525 BULK 239 13.26092
724 240 TIP3 H1 -2.65523 7.64651 -11.57871 BULK 239 14.12748
725 240 TIP3 H2 -2.31666 7.56923 -10.10519 BULK 239 12.83647
726 241 TIP3 OH2 -5.67507 8.90285 -9.94041 BULK 240 14.50099
727 241 TIP3 H1 -4.86281 9.40717 -9.89424 BULK 240 14.49267
728 241 TIP3 H2 -5.91977 8.75782 -9.02645 BULK 240 13.90035
729 242 TIP3 OH2 -5.13943 9.88912 -0.75575 BULK 241 11.17047
730 242 TIP3 H1 -5.02040 10.46266 0.00129 BULK 241 11.60481
731 242 TIP3 H2 -4.48397 9.20106 -0.64097 BULK 241 10.25555
732 243 TIP3 OH2 -4.79140 5.98415 -9.00230 BULK 242 11.82408
733 243 TIP3 H1 -5.13805 6.60121 -8.35787 BULK 242 11.82495
734 243 TIP3 H2 -4.13271 6.48472 -9.48375 BULK 242 12.20952
735 244 TIP3 OH2 1.06515 7.79615 0.07922 BULK 243 7.86897
736 244 TIP3 H1 0.14873 8.05832 -0.00841 BULK 243 8.05969
737 244 TIP3 H2 1.40065 7.79305 -0.81725 BULK 243 7.95998
738 245 TIP3 OH2 -0.33275 11.54625 -5.82505 BULK 244 12.93668
739 245 TIP3 H1 -1.13031 11.13127 -6.15355 BULK 244 12.76906
740 245 TIP3 H2 0.11236 10.85562 -5.33400 BULK 244 12.09581
741 246 TIP3 OH2 -11.75105 4.92027 -5.46556 BULK 245 13.86249
742 246 TIP3 H1 -11.98007 4.97952 -6.39306 BULK 245 14.46336
743 246 TIP3 H2 -12.19371 4.12882 -5.15915 BULK 245 13.86905
744 247 TIP3 OH2 -8.84572 11.49266 -0.22653 BULK 246 14.50446
745 247 TIP3 H1 -9.46411 12.16732 0.05394 BULK 246 15.41479
746 247 TIP3 H2 -8.50160 11.81405 -1.05991 BULK 246 14.59357
747 248 TIP3 OH2 -3.82590 13.96419 3.05095 BULK 247 14.79677
748 248 TIP3 H1 -2.87278 14.04810 3.02355 BULK 247 14.65414
749 248 TIP3 H2 -3.98644 13.25237 3.67044 BULK 247 14.31744
750 249 TIP3 OH2 -8.50635 8.84774 0.85578 BULK 248 12.30337
751 249 TIP3 H1 -8.35626 8.11887 0.25375 BULK 248 11.65365
752 249 TIP3 H2 -8.50411 9.62491 0.29700 BULK 248 12.84706
753 250 TIP3 OH2 -8.09378 7.21732 -1.65148 BULK 249 10.96933
754 250 TIP3 H1 -7.55803 7.66899 -2.30355 BULK 249 11.01106
755 250 TIP3 H2 -8.94582 7.10930 -2.07407 BULK 249 11.61342
756 251 TIP3 OH2 -6.51194 12.65694 -1.41196 BULK 250 14.30374
757 251 TIP3 H1 -5.76146 12.50069 -1.98518 BULK 250 13.90692
758 251 TIP3 H2 -6.85111 13.50860 -1.68741 BULK 250 15.24032
759 252 TIP3 OH2 -2.09632 10.47212 3.61657 BULK 251 11.27561
760 252 TIP3 H1 -1.90419 9.54106 3.50502 BULK 251 10.34132
761 252 TIP3 H2 -1.23869 10.89707 3.60611 BULK 251 11.54489
762 253 TIP3 OH2 -0.77960 13.26064 1.69384 BULK 252 13.39109
763 253 TIP3 H1 -1.06110 13.97010 1.11622 BULK 252 14.05473
764 253 TIP3 H2 0.16283 13.18794 1.54296 BULK 252 13.27889
765 254 TIP3 OH2 -10.02772 10.04609 2.76734 BULK 253 14.46158
766 254 TIP3 H1 -10.79482 9.51357 2.55710 BULK 253 14.61420
767 254 TIP3 H2 -9.34882 9.73613 2.16797 BULK 253 13.67087
768 255 TIP3 OH2 -7.28823 4.67389 -1.22012 BULK 254 8.74369
769 255 TIP3 H1 -7.38627 5.62021 -1.32550 BULK 254 9.37553
770 255 TIP3 H2 -8.03061 4.30127 -1.69577 BULK 254 9.26646
771 256 TIP3 OH2 -6.02418 8.99543 2.34372 BULK 255 11.07707
772 256 TIP3 H1 -6.25964 8.77610 3.24521 BULK 255 11.25764
773 256 TIP3 H2 -6.80749 8.78855 1.83397 BULK 255 11.26694
774 257 TIP3 OH2 -3.30852 8.12278 1.41907 BULK 256 8.88479
775 257 TIP3 H1 -4.25598 8.15475 1.55140 BULK 256 9.32846
776 257 TIP3 H2 -2.99585 7.49749 2.07289 BULK 256 8.33572
777 258 TIP3 OH2 -1.67437 6.75689 3.42426 BULK 257 7.75787
778 258 TIP3 H1 -1.77119 5.80462 3.41845 BULK 257 6.96538
779 258 TIP3 H2 -1.99606 7.02557 4.28481 BULK 257 8.46773
780 259 TIP3 OH2 -11.84744 7.96647 2.47181 BULK 258 14.48918
781 259 TIP3 H1 -11.63570 7.26008 1.86156 BULK 258 13.84065
782 259 TIP3 H2 -11.95869 7.52907 3.31593 BULK 258 14.51525
783 260 TIP3 OH2 -7.06642 3.96763 1.45116 BULK 259 8.23300
784 260 TIP3 H1 -6.35458 3.32785 1.43707 BULK 259 7.31577
785 260 TIP3 H2 -7.16738 4.23446 0.53747 BULK 259 8.34211
786 261 TIP3 OH2 -6.71267 5.65047 3.50479 BULK 260 9.44835
787 261 TIP3 H1 -6.84445 5.17485 2.68464 BULK 260 8.99071
788 261 TIP3 H2 -7.31193 6.39483 3.44950 BULK 260 10.30811
789 262 TIP3 OH2 0.96574 11.64075 -8.51288 BULK 261 14.45367
790 262 TIP3 H1 0.81562 10.69561 -8.53310 BULK 261 13.70675
791 262 TIP3 H2 0.61219 11.92189 -7.66897 BULK 261 14.18870
792 263 TIP3 OH2 1.82203 13.61108 1.12595 BULK 262 13.77857
793 263 TIP3 H1 2.40476 12.87631 1.31767 BULK 262 13.16504
794 263 TIP3 H2 2.38596 14.38311 1.17253 BULK 262 14.62673
795 264 TIP3 OH2 3.31874 11.51366 1.81049 BULK 263 12.11842
796 264 TIP3 H1 2.45541 11.13487 1.64496 BULK 263 11.52042
797 264 TIP3 H2 3.92311 10.77514 1.73607 BULK 263 11.59777
798 265 TIP3 OH2 0.67622 9.22333 -10.05037 BULK 264 13.65785
799 265 TIP3 H1 0.95593 8.31637 -9.92620 BULK 264 12.98480
800 265 TIP3 H2 1.43539 9.65748 -10.43945 BULK 264 14.29368
801 266 TIP3 OH2 1.28805 9.80507 -4.61448 BULK 265 10.91292
802 266 TIP3 H1 2.22085 10.01706 -4.64888 BULK 265 11.26435
803 266 TIP3 H2 1.05280 9.90628 -3.69218 BULK 265 10.62426
804 267 TIP3 OH2 1.31724 10.54160 -1.83854 BULK 266 10.78149
805 267 TIP3 H1 0.47437 10.80964 -1.47256 BULK 266 10.91978
806 267 TIP3 H2 1.75967 11.36379 -2.04943 BULK 266 11.68042
807 268 TIP3 OH2 3.60040 4.52162 3.51496 BULK 267 6.76482
808 268 TIP3 H1 3.95010 3.86797 2.90943 BULK 267 6.24734
809 268 TIP3 H2 3.74735 5.35903 3.07522 BULK 267 7.22626
810 269 TIP3 OH2 1.28970 6.48626 -10.00217 BULK 268 11.99075
811 269 TIP3 H1 1.47220 6.03741 -9.17667 BULK 268 11.08282
812 269 TIP3 H2 0.68999 5.90170 -10.46571 BULK 268 12.03483
813 270 TIP3 OH2 3.12012 6.63108 1.86409 BULK 269 7.56182
814 270 TIP3 H1 2.20269 6.90179 1.82844 BULK 269 7.47193
815 270 TIP3 H2 3.24306 6.09592 1.08006 BULK 269 6.98886
816 271 TIP3 OH2 2.12071 4.72071 -0.31683 BULK 270 5.18487
817 271 TIP3 H1 1.30806 5.04574 -0.70436 BULK 270 5.25990
818 271 TIP3 H2 2.35356 3.96056 -0.84992 BULK 270 4.68483
819 272 TIP3 OH2 -4.44944 6.16977 -5.99401 BULK 271 9.68461
820 272 TIP3 H1 -5.12376 5.54033 -5.73843 BULK 271 9.48038
821 272 TIP3 H2 -3.88552 5.68566 -6.59722 BULK 271 9.53662
822 273 TIP3 OH2 0.69328 4.27717 -5.88130 BULK 272 7.30510
823 273 TIP3 H1 1.29704 4.82471 -6.38320 BULK 272 8.10588
824 273 TIP3 H2 -0.17652 4.59621 -6.12189 BULK 272 7.65727
825 274 TIP3 OH2 2.42032 5.41604 -7.54821 BULK 273 9.60035
826 274 TIP3 H1 3.03207 4.90161 -8.07485 BULK 273 9.92080
827 274 TIP3 H2 2.80266 6.29325 -7.52477 BULK 273 10.20206
828 275 TIP3 OH2 -7.54343 4.73051 -8.35871 BULK 274 12.21266
829 275 TIP3 H1 -6.66909 5.11894 -8.38828 BULK 274 11.87617
830 275 TIP3 H2 -7.67935 4.51529 -7.43599 BULK 274 11.60406
831 276 TIP3 OH2 -1.98659 4.76049 -6.70954 BULK 275 8.46325
832 276 TIP3 H1 -1.91043 4.85565 -7.65894 BULK 275 9.26749
833 276 TIP3 H2 -2.26167 3.85278 -6.58063 BULK 275 7.95385
834 277 TIP3 OH2 -0.63333 4.78627 -11.01704 BULK 276 12.02849
835 277 TIP3 H1 -1.33622 5.40119 -11.22690 BULK 276 12.53002
836 277 TIP3 H2 -1.07819 3.94894 -10.88595 BULK 276 11.63015
837 278 TIP3 OH2 -6.39943 6.81091 -11.46895 BULK 277 14.79452
838 278 TIP3 H1 -6.22130 6.16423 -10.78609 BULK 277 13.89395
839 278 TIP3 H2 -6.45281 7.64468 -11.00184 BULK 277 14.87011
840 279 TIP3 OH2 -12.16489 5.31799 1.34560 BULK 278 13.34452
841 279 TIP3 H1 -12.53107 4.55225 1.78807 BULK 278 13.45169
842 279 TIP3 H2 -11.25204 5.34701 1.63211 BULK 278 12.56434
843 280 TIP3 OH2 -10.19181 4.66843 2.88131 BULK 279 11.57451
844 280 TIP3 H1 -9.29345 4.39445 2.69665 BULK 279 10.62786
845 280 TIP3 H2 -10.57850 3.92603 3.34557 BULK 279 11.76908
846 281 TIP3 OH2 -1.77058 4.00096 3.06359 BULK 280 5.34118
847 281 TIP3 H1 -1.69386 3.57503 3.91736 BULK 280 5.56738
848 281 TIP3 H2 -0.87692 4.01443 2.72094 BULK 280 4.92830
849 282 TIP3 OH2 9.42967 8.14312 -6.78839 BULK 281 14.18842
850 282 TIP3 H1 9.47278 9.00297 -7.20676 BULK 281 14.92395
851 282 TIP3 H2 8.97208 7.59059 -7.42207 BULK 281 13.89972
852 283 TIP3 OH2 6.04982 10.53970 -6.02625 BULK 282 13.56470
853 283 TIP3 H1 6.70348 9.98987 -5.59424 BULK 282 13.26761
854 283 TIP3 H2 6.07375 10.26560 -6.94305 BULK 282 13.80140
855 284 TIP3 OH2 8.23986 7.06096 -2.71431 BULK 283 11.18570
856 284 TIP3 H1 8.02103 7.59102 -3.48071 BULK 283 11.57911
857 284 TIP3 H2 7.57195 7.28751 -2.06717 BULK 283 10.71052
858 285 TIP3 OH2 7.83359 8.95314 -4.76209 BULK 284 12.81410
859 285 TIP3 H1 8.44722 9.58590 -4.38885 BULK 284 13.50951
860 285 TIP3 H2 8.34566 8.48064 -5.41840 BULK 284 13.07403
861 286 TIP3 OH2 12.26633 4.36647 -5.26182 BULK 285 14.04335
862 286 TIP3 H1 12.14875 3.41807 -5.31599 BULK 285 13.69434
863 286 TIP3 H2 11.41134 4.69908 -4.98871 BULK 285 13.31117
864 287 TIP3 OH2 9.53509 5.26992 -4.48419 BULK 286 11.78125
865 287 TIP3 H1 8.67346 5.18274 -4.89190 BULK 286 11.22588
866 287 TIP3 H2 9.51266 6.12593 -4.05643 BULK 286 12.01966
867 288 TIP3 OH2 9.62610 10.23537 -3.38917 BULK 287 14.45375
868 288 TIP3 H1 8.98431 10.19510 -2.68016 BULK 287 13.85067
869 288 TIP3 H2 9.66330 11.16184 -3.62687 BULK 287 15.20263
870 289 TIP3 OH2 7.37615 10.55572 -1.52197 BULK 288 12.96715
871 289 TIP3 H1 7.33809 10.95588 -0.65326 BULK 288 13.20248
872 289 TIP3 H2 6.88526 9.73896 -1.43168 BULK 288 12.01265
873 290 TIP3 OH2 3.98423 7.67190 -7.67150 BULK 289 11.55785
874 290 TIP3 H1 4.61500 7.64311 -6.95211 BULK 289 11.31579
875 290 TIP3 H2 4.43366 7.24677 -8.40191 BULK 289 11.94843
876 291 TIP3 OH2 7.03288 9.51276 -8.56400 BULK 290 14.60465
877 291 TIP3 H1 6.14368 9.61231 -8.90404 BULK 290 14.47146
878 291 TIP3 H2 7.32937 8.67106 -8.91021 BULK 290 14.43255
879 292 TIP3 OH2 8.52648 6.80804 -9.08532 BULK 291 14.19835
880 292 TIP3 H1 8.20943 5.90557 -9.12078 BULK 291 13.61833
881 292 TIP3 H2 9.30789 6.80978 -9.63816 BULK 291 15.03010
882 293 TIP3 OH2 4.82816 13.02850 -0.32048 BULK 292 13.89804
883 293 TIP3 H1 5.05102 12.61046 0.51127 BULK 292 13.59403
884 293 TIP3 H2 4.22617 12.41600 -0.74320 BULK 292 13.13658
885 294 TIP3 OH2 6.46211 7.78177 -0.76234 BULK 293 10.14376
886 294 TIP3 H1 5.56934 8.12031 -0.82994 BULK 293 9.88158
887 294 TIP3 H2 6.36339 6.92638 -0.34426 BULK 293 9.41201
888 295 TIP3 OH2 7.10495 4.92027 -5.46556 BULK 294 10.22554
889 295 TIP3 H1 6.87593 4.97952 -6.39306 BULK 294 10.62756
890 295 TIP3 H2 6.66229 4.12882 -5.15915 BULK 294 9.38350
891 296 TIP3 OH2 6.06325 12.48409 2.39918 BULK 295 14.08444
892 296 TIP3 H1 6.47137 11.62675 2.27824 BULK 295 13.50001
893 296 TIP3 H2 5.80301 12.49822 3.32021 BULK 295 14.17406
894 297 TIP3 OH2 10.34965 8.84774 0.85578 BULK 296 13.64295
895 297 TIP3 H1 10.49974 8.11887 0.25375 BULK 296 13.27497
896 297 TIP3 H2 10.35189 9.62491 0.29700 BULK 296 14.13820
897 298 TIP3 OH2 10.76222 7.21732 -1.65148 BULK 297 13.06302
898 298 TIP3 H1 11.29797 7.66899 -2.30355 BULK 297 13.84788
899 298 TIP3 H2 9.91018 7.10930 -2.07407 BULK 297 12.37156
900 299 TIP3 OH2 8.82828 10.04609 2.76734 BULK 298 13.65725
901 299 TIP3 H1 8.06118 9.51357 2.55710 BULK 298 12.72907
902 299 TIP3 H2 9.50718 9.73613 2.16797 BULK 298 13.77965
903 300 TIP3 OH2 11.56777 4.67389 -1.22012 BULK 299 12.53584
904 300 TIP3 H1 11.46973 5.62021 -1.32550 BULK 299 12.84127
905 300 TIP3 H2 10.82539 4.30127 -1.69577 BULK 299 11.77139
906 301 TIP3 OH2 7.00856 7.96647 2.47181 BULK 300 10.89469
907 301 TIP3 H1 7.22030 7.26008 1.86156 BULK 300 10.40706
908 301 TIP3 H2 6.89731 7.52907 3.31593 BULK 300 10.73569
909 302 TIP3 OH2 11.78958 3.96763 1.45116 BULK 301 12.52366
910 302 TIP3 H1 12.50142 3.32785 1.43707 BULK 301 13.01634
911 302 TIP3 H2 11.68862 4.23446 0.53747 BULK 301 12.44360
912 303 TIP3 OH2 12.14333 5.65047 3.50479 BULK 302 13.84456
913 303 TIP3 H1 12.01155 5.17485 2.68464 BULK 302 13.35154
914 303 TIP3 H2 11.54407 6.39483 3.44950 BULK 302 13.64032
915 304 TIP3 OH2 4.45446 8.98947 1.63838 BULK 303 10.16548
916 304 TIP3 H1 5.37395 8.86730 1.87469 BULK 303 10.53673
917 304 TIP3 H2 4.00491 8.23944 2.02773 BULK 303 9.38293
918 305 TIP3 OH2 5.67571 7.30163 -5.47033 BULK 304 10.74485
919 305 TIP3 H1 6.12087 6.50988 -5.16836 BULK 304 10.32257
920 305 TIP3 H2 6.14201 8.01815 -5.03977 BULK 304 11.28779
921 306 TIP3 OH2 3.97974 10.30093 -4.40131 BULK 305 11.88776
922 306 TIP3 H1 4.47172 10.07998 -5.19211 BULK 305 12.18852
923 306 TIP3 H2 4.34183 11.14127 -4.12036 BULK 305 12.64740
924 307 TIP3 OH2 4.29339 6.55884 -10.34707 BULK 306 12.98127
925 307 TIP3 H1 3.36823 6.76750 -10.47652 BULK 306 12.91903
926 307 TIP3 H2 4.74738 7.04292 -11.03684 BULK 306 13.92667
927 308 TIP3 OH2 4.25693 5.29674 -2.00282 BULK 307 7.08436
928 308 TIP3 H1 3.59198 5.05077 -1.35973 BULK 307 6.34519
929 308 TIP3 H2 3.81406 5.91878 -2.58002 BULK 307 7.49903
930 309 TIP3 OH2 6.73331 4.80380 -8.17202 BULK 308 11.62737
931 309 TIP3 H1 5.95629 4.56929 -8.67943 BULK 308 11.47555
932 309 TIP3 H2 7.26367 4.00701 -8.16322 BULK 308 11.63852
933 310 TIP3 OH2 5.56965 4.60161 -12.36841 BULK 309 14.32387
934 310 TIP3 H1 6.00872 5.21266 -12.96006 BULK 309 15.20656
935 310 TIP3 H2 4.93589 5.14002 -11.89441 BULK 309 13.86577
936 311 TIP3 OH2 11.31257 4.73051 -8.35871 BULK 310 14.83981
937 311 TIP3 H1 12.18691 5.11894 -8.38828 BULK 310 15.65527
938 311 TIP3 H2 11.17665 4.51529 -7.43599 BULK 310 14.16330
939 312 TIP3 OH2 6.69111 5.31799 1.34560 BULK 311 8.65232
940 312 TIP3 H1 6.32493 4.55225 1.78807 BULK 311 7.99530
941 312 TIP3 H2 7.60396 5.34701 1.63211 BULK 311 9.43793
942 313 TIP3 OH2 8.66419 4.66843 2.88131 BULK 312 10.25497
943 313 TIP3 H1 9.56255 4.39445 2.69665 BULK 312 10.86395
944 313 TIP3 H2 8.27750 3.92603 3.34557 BULK 312 9.75313
945 314 TIP3 OH2 -3.04443 -4.89597 10.64273 BULK 313 12.10400
946 314 TIP3 H1 -2.95532 -3.95215 10.51044 BULK 313 11.61133
947 314 TIP3 H2 -3.68267 -5.17133 9.98467 BULK 313 11.83210
948 315 TIP3 OH2 -0.40528 -2.70186 12.36306 BULK 314 12.66135
949 315 TIP3 H1 -0.84601 -3.42226 12.81362 BULK 314 13.28972
950 315 TIP3 H2 -0.41831 -1.98114 12.99283 BULK 314 13.14966
951 316 TIP3 OH2 -3.29373 2.40231 12.57510 BULK 315 13.21942
952 316 TIP3 H1 -2.67409 1.72578 12.30202 BULK 315 12.70704
953 316 TIP3 H2 -3.50199 2.18439 13.48359 BULK 315 14.10116
954 317 TIP3 OH2 -1.70406 -10.58232 10.46844 BULK 316 14.98258
955 317 TIP3 H1 -1.05763 -10.91100 11.09320 BULK 316 15.59576
956 317 TIP3 H2 -1.19412 -10.06442 9.84558 BULK 316 14.12990
957 318 TIP3 OH2 -3.24716 -2.29493 9.68560 BULK 317 10.47004
958 318 TIP3 H1 -3.54265 -2.61770 8.83429 BULK 317 9.87155
959 318 TIP3 H2 -3.57138 -1.39526 9.72686 BULK 317 10.45531
960 319 TIP3 OH2 0.10649 -0.86279 14.71099 BULK 318 14.73666
961 319 TIP3 H1 -0.83514 -0.80440 14.87268 BULK 318 14.91782
962 319 TIP3 H2 0.38310 0.04326 14.57396 BULK 318 14.57906
963 320 TIP3 OH2 -1.64139 0.91856 11.33615 BULK 319 11.49114
964 320 TIP3 H1 -1.21616 0.21135 10.85111 BULK 319 10.92110
965 320 TIP3 H2 -1.32439 1.71983 10.91937 BULK 319 11.13304
966 321 TIP3 OH2 -0.48174 -1.18059 9.84481 BULK 320 9.92705
967 321 TIP3 H1 -0.73926 -1.87058 9.23340 BULK 320 9.44994
968 321 TIP3 H2 -0.41066 -1.62347 10.69040 BULK 320 10.82077
969 322 TIP3 OH2 -4.32318 -5.65197 8.09476 BULK 321 10.77775
970 322 TIP3 H1 -5.03463 -5.11700 7.74281 BULK 321 10.55852
971 322 TIP3 H2 -3.63222 -5.59676 7.43465 BULK 321 9.98954
972 323 TIP3 OH2 -4.26926 -7.19454 5.13326 BULK 322 9.81522
973 323 TIP3 H1 -3.56827 -7.17185 5.78466 BULK 322 9.88081
974 323 TIP3 H2 -3.96697 -7.82257 4.47719 BULK 322 9.84758
975 324 TIP3 OH2 -0.91741 -5.44264 9.04635 BULK 323 10.59720
976 324 TIP3 H1 -1.64931 -5.21427 9.61941 BULK 323 11.06535
977 324 TIP3 H2 -0.47019 -6.15637 9.50110 BULK 323 11.33106
978 325 TIP3 OH2 -2.04646 -6.28035 6.73147 BULK 324 9.43099
979 325 TIP3 H1 -1.46691 -6.13032 7.47836 BULK 324 9.78052
980 325 TIP3 H2 -1.63246 -5.80961 6.00811 BULK 324 8.51551
981 326 TIP3 OH2 -4.31997 0.45650 10.16678 BULK 325 11.05595
982 326 TIP3 H1 -3.84621 0.75213 10.94420 BULK 325 11.62474
983 326 TIP3 H2 -4.88304 1.19466 9.93374 BULK 325 11.13331
984 327 TIP3 OH2 -10.28177 -5.74259 8.51813 BULK 326 14.53447
985 327 TIP3 H1 -10.57364 -4.97442 8.02726 BULK 326 14.17687
986 327 TIP3 H2 -10.95625 -6.40197 8.35527 BULK 326 15.19327
987 328 TIP3 OH2 2.84152 -0.16407 4.92083 BULK 327 5.68470
988 328 TIP3 H1 2.91487 0.77495 5.09136 BULK 327 5.91768
989 328 TIP3 H2 3.74703 -0.46921 4.86456 BULK 327 6.15828
990 329 TIP3 OH2 -4.84766 3.41297 8.58170 BULK 328 10.43043
991 329 TIP3 H1 -4.92306 3.29169 7.63522 BULK 328 9.66273
992 329 TIP3 H2 -4.81479 4.36224 8.70016 BULK 328 10.85837
993 330 TIP3 OH2 -1.74606 2.56699 5.58394 BULK 329 6.38894
994 330 TIP3 H1 -1.37122 1.82260 5.11320 BULK 329 5.59884
995 330 TIP3 H2 -1.74169 2.29705 6.50227 BULK 329 7.11263