Commit 7fd449a0 authored by Berk Onat's avatar Berk Onat
Browse files

Initial commit for NAMD parser

parents
PSF
8 !NTITLE
REMARKS original generated structure x-plor psf file
REMARKS 2 patches were applied to the molecule.
REMARKS topology top_all27_prot_lipid.inp
REMARKS topology /Projects/vmd/pub/linux/lib/vmd186a9/plugins/noarch/tcl/solvate1.2/wat.top
REMARKS segment TINY { first NTER; last CTER; auto angles dihedrals }
REMARKS segment WT1 { first NONE; last NONE; auto none }
REMARKS defaultpatch NTER TINY:1
REMARKS defaultpatch CTER TINY:11
507 !NATOM
1 TINY 1 ALA N NH3 -0.300000 14.0070 0
2 TINY 1 ALA HT1 HC 0.330000 1.0080 0
3 TINY 1 ALA HT2 HC 0.330000 1.0080 0
4 TINY 1 ALA HT3 HC 0.330000 1.0080 0
5 TINY 1 ALA CA CT1 0.210000 12.0110 0
6 TINY 1 ALA HA HB 0.100000 1.0080 0
7 TINY 1 ALA CB CT3 -0.270000 12.0110 0
8 TINY 1 ALA HB1 HA 0.090000 1.0080 0
9 TINY 1 ALA HB2 HA 0.090000 1.0080 0
10 TINY 1 ALA HB3 HA 0.090000 1.0080 0
11 TINY 1 ALA C C 0.510000 12.0110 0
12 TINY 1 ALA O O -0.510000 15.9990 0
13 TINY 2 HSD N NH1 -0.470000 14.0070 0
14 TINY 2 HSD HN H 0.310000 1.0080 0
15 TINY 2 HSD CA CT1 0.070000 12.0110 0
16 TINY 2 HSD HA HB 0.090000 1.0080 0
17 TINY 2 HSD CB CT2 -0.090000 12.0110 0
18 TINY 2 HSD HB1 HA 0.090000 1.0080 0
19 TINY 2 HSD HB2 HA 0.090000 1.0080 0
20 TINY 2 HSD ND1 NR1 -0.360000 14.0070 0
21 TINY 2 HSD HD1 H 0.320000 1.0080 0
22 TINY 2 HSD CG CPH1 -0.050000 12.0110 0
23 TINY 2 HSD CE1 CPH2 0.250000 12.0110 0
24 TINY 2 HSD HE1 HR1 0.130000 1.0080 0
25 TINY 2 HSD NE2 NR2 -0.700000 14.0070 0
26 TINY 2 HSD CD2 CPH1 0.220000 12.0110 0
27 TINY 2 HSD HD2 HR3 0.100000 1.0080 0
28 TINY 2 HSD C C 0.510000 12.0110 0
29 TINY 2 HSD O O -0.510000 15.9990 0
30 TINY 3 VAL N NH1 -0.470000 14.0070 0
31 TINY 3 VAL HN H 0.310000 1.0080 0
32 TINY 3 VAL CA CT1 0.070000 12.0110 0
33 TINY 3 VAL HA HB 0.090000 1.0080 0
34 TINY 3 VAL CB CT1 -0.090000 12.0110 0
35 TINY 3 VAL HB HA 0.090000 1.0080 0
36 TINY 3 VAL CG1 CT3 -0.270000 12.0110 0
37 TINY 3 VAL HG11 HA 0.090000 1.0080 0
38 TINY 3 VAL HG12 HA 0.090000 1.0080 0
39 TINY 3 VAL HG13 HA 0.090000 1.0080 0
40 TINY 3 VAL CG2 CT3 -0.270000 12.0110 0
41 TINY 3 VAL HG21 HA 0.090000 1.0080 0
42 TINY 3 VAL HG22 HA 0.090000 1.0080 0
43 TINY 3 VAL HG23 HA 0.090000 1.0080 0
44 TINY 3 VAL C C 0.510000 12.0110 0
45 TINY 3 VAL O O -0.510000 15.9990 0
46 TINY 4 ASP N NH1 -0.470000 14.0070 0
47 TINY 4 ASP HN H 0.310000 1.0080 0
48 TINY 4 ASP CA CT1 0.070000 12.0110 0
49 TINY 4 ASP HA HB 0.090000 1.0080 0
50 TINY 4 ASP CB CT2 -0.280000 12.0110 0
51 TINY 4 ASP HB1 HA 0.090000 1.0080 0
52 TINY 4 ASP HB2 HA 0.090000 1.0080 0
53 TINY 4 ASP CG CC 0.620000 12.0110 0
54 TINY 4 ASP OD1 OC -0.760000 15.9990 0
55 TINY 4 ASP OD2 OC -0.760000 15.9990 0
56 TINY 4 ASP C C 0.510000 12.0110 0
57 TINY 4 ASP O O -0.510000 15.9990 0
58 TINY 5 ALA N NH1 -0.470000 14.0070 0
59 TINY 5 ALA HN H 0.310000 1.0080 0
60 TINY 5 ALA CA CT1 0.070000 12.0110 0
61 TINY 5 ALA HA HB 0.090000 1.0080 0
62 TINY 5 ALA CB CT3 -0.270000 12.0110 0
63 TINY 5 ALA HB1 HA 0.090000 1.0080 0
64 TINY 5 ALA HB2 HA 0.090000 1.0080 0
65 TINY 5 ALA HB3 HA 0.090000 1.0080 0
66 TINY 5 ALA C C 0.510000 12.0110 0
67 TINY 5 ALA O O -0.510000 15.9990 0
68 TINY 6 LEU N NH1 -0.470000 14.0070 0
69 TINY 6 LEU HN H 0.310000 1.0080 0
70 TINY 6 LEU CA CT1 0.070000 12.0110 0
71 TINY 6 LEU HA HB 0.090000 1.0080 0
72 TINY 6 LEU CB CT2 -0.180000 12.0110 0
73 TINY 6 LEU HB1 HA 0.090000 1.0080 0
74 TINY 6 LEU HB2 HA 0.090000 1.0080 0
75 TINY 6 LEU CG CT1 -0.090000 12.0110 0
76 TINY 6 LEU HG HA 0.090000 1.0080 0
77 TINY 6 LEU CD1 CT3 -0.270000 12.0110 0
78 TINY 6 LEU HD11 HA 0.090000 1.0080 0
79 TINY 6 LEU HD12 HA 0.090000 1.0080 0
80 TINY 6 LEU HD13 HA 0.090000 1.0080 0
81 TINY 6 LEU CD2 CT3 -0.270000 12.0110 0
82 TINY 6 LEU HD21 HA 0.090000 1.0080 0
83 TINY 6 LEU HD22 HA 0.090000 1.0080 0
84 TINY 6 LEU HD23 HA 0.090000 1.0080 0
85 TINY 6 LEU C C 0.510000 12.0110 0
86 TINY 6 LEU O O -0.510000 15.9990 0
87 TINY 7 ARG N NH1 -0.470000 14.0070 0
88 TINY 7 ARG HN H 0.310000 1.0080 0
89 TINY 7 ARG CA CT1 0.070000 12.0110 0
90 TINY 7 ARG HA HB 0.090000 1.0080 0
91 TINY 7 ARG CB CT2 -0.180000 12.0110 0
92 TINY 7 ARG HB1 HA 0.090000 1.0080 0
93 TINY 7 ARG HB2 HA 0.090000 1.0080 0
94 TINY 7 ARG CG CT2 -0.180000 12.0110 0
95 TINY 7 ARG HG1 HA 0.090000 1.0080 0
96 TINY 7 ARG HG2 HA 0.090000 1.0080 0
97 TINY 7 ARG CD CT2 0.200000 12.0110 0
98 TINY 7 ARG HD1 HA 0.090000 1.0080 0
99 TINY 7 ARG HD2 HA 0.090000 1.0080 0
100 TINY 7 ARG NE NC2 -0.700000 14.0070 0
101 TINY 7 ARG HE HC 0.440000 1.0080 0
102 TINY 7 ARG CZ C 0.640000 12.0110 0
103 TINY 7 ARG NH1 NC2 -0.800000 14.0070 0
104 TINY 7 ARG HH11 HC 0.460000 1.0080 0
105 TINY 7 ARG HH12 HC 0.460000 1.0080 0
106 TINY 7 ARG NH2 NC2 -0.800000 14.0070 0
107 TINY 7 ARG HH21 HC 0.460000 1.0080 0
108 TINY 7 ARG HH22 HC 0.460000 1.0080 0
109 TINY 7 ARG C C 0.510000 12.0110 0
110 TINY 7 ARG O O -0.510000 15.9990 0
111 TINY 8 THR N NH1 -0.470000 14.0070 0
112 TINY 8 THR HN H 0.310000 1.0080 0
113 TINY 8 THR CA CT1 0.070000 12.0110 0
114 TINY 8 THR HA HB 0.090000 1.0080 0
115 TINY 8 THR CB CT1 0.140000 12.0110 0
116 TINY 8 THR HB HA 0.090000 1.0080 0
117 TINY 8 THR OG1 OH1 -0.660000 15.9990 0
118 TINY 8 THR HG1 H 0.430000 1.0080 0
119 TINY 8 THR CG2 CT3 -0.270000 12.0110 0
120 TINY 8 THR HG21 HA 0.090000 1.0080 0
121 TINY 8 THR HG22 HA 0.090000 1.0080 0
122 TINY 8 THR HG23 HA 0.090000 1.0080 0
123 TINY 8 THR C C 0.510000 12.0110 0
124 TINY 8 THR O O -0.510000 15.9990 0
125 TINY 9 HSD N NH1 -0.470000 14.0070 0
126 TINY 9 HSD HN H 0.310000 1.0080 0
127 TINY 9 HSD CA CT1 0.070000 12.0110 0
128 TINY 9 HSD HA HB 0.090000 1.0080 0
129 TINY 9 HSD CB CT2 -0.090000 12.0110 0
130 TINY 9 HSD HB1 HA 0.090000 1.0080 0
131 TINY 9 HSD HB2 HA 0.090000 1.0080 0
132 TINY 9 HSD ND1 NR1 -0.360000 14.0070 0
133 TINY 9 HSD HD1 H 0.320000 1.0080 0
134 TINY 9 HSD CG CPH1 -0.050000 12.0110 0
135 TINY 9 HSD CE1 CPH2 0.250000 12.0110 0
136 TINY 9 HSD HE1 HR1 0.130000 1.0080 0
137 TINY 9 HSD NE2 NR2 -0.700000 14.0070 0
138 TINY 9 HSD CD2 CPH1 0.220000 12.0110 0
139 TINY 9 HSD HD2 HR3 0.100000 1.0080 0
140 TINY 9 HSD C C 0.510000 12.0110 0
141 TINY 9 HSD O O -0.510000 15.9990 0
142 TINY 10 LEU N NH1 -0.470000 14.0070 0
143 TINY 10 LEU HN H 0.310000 1.0080 0
144 TINY 10 LEU CA CT1 0.070000 12.0110 0
145 TINY 10 LEU HA HB 0.090000 1.0080 0
146 TINY 10 LEU CB CT2 -0.180000 12.0110 0
147 TINY 10 LEU HB1 HA 0.090000 1.0080 0
148 TINY 10 LEU HB2 HA 0.090000 1.0080 0
149 TINY 10 LEU CG CT1 -0.090000 12.0110 0
150 TINY 10 LEU HG HA 0.090000 1.0080 0
151 TINY 10 LEU CD1 CT3 -0.270000 12.0110 0
152 TINY 10 LEU HD11 HA 0.090000 1.0080 0
153 TINY 10 LEU HD12 HA 0.090000 1.0080 0
154 TINY 10 LEU HD13 HA 0.090000 1.0080 0
155 TINY 10 LEU CD2 CT3 -0.270000 12.0110 0
156 TINY 10 LEU HD21 HA 0.090000 1.0080 0
157 TINY 10 LEU HD22 HA 0.090000 1.0080 0
158 TINY 10 LEU HD23 HA 0.090000 1.0080 0
159 TINY 10 LEU C C 0.510000 12.0110 0
160 TINY 10 LEU O O -0.510000 15.9990 0
161 TINY 11 ALA C CC 0.340000 12.0110 0
162 TINY 11 ALA OT1 OC -0.670000 15.9990 0
163 TINY 11 ALA OT2 OC -0.670000 15.9990 0
164 TINY 11 ALA N NH1 -0.470000 14.0070 0
165 TINY 11 ALA HN H 0.310000 1.0080 0
166 TINY 11 ALA CA CT1 0.070000 12.0110 0
167 TINY 11 ALA HA HB 0.090000 1.0080 0
168 TINY 11 ALA CB CT3 -0.270000 12.0110 0
169 TINY 11 ALA HB1 HA 0.090000 1.0080 0
170 TINY 11 ALA HB2 HA 0.090000 1.0080 0
171 TINY 11 ALA HB3 HA 0.090000 1.0080 0
172 WT1 5 TIP3 OH2 OT -0.834000 15.9994 0
173 WT1 5 TIP3 H1 HT 0.417000 1.0080 0
174 WT1 5 TIP3 H2 HT 0.417000 1.0080 0
175 WT1 21 TIP3 OH2 OT -0.834000 15.9994 0
176 WT1 21 TIP3 H1 HT 0.417000 1.0080 0
177 WT1 21 TIP3 H2 HT 0.417000 1.0080 0
178 WT1 44 TIP3 OH2 OT -0.834000 15.9994 0
179 WT1 44 TIP3 H1 HT 0.417000 1.0080 0
180 WT1 44 TIP3 H2 HT 0.417000 1.0080 0
181 WT1 47 TIP3 OH2 OT -0.834000 15.9994 0
182 WT1 47 TIP3 H1 HT 0.417000 1.0080 0
183 WT1 47 TIP3 H2 HT 0.417000 1.0080 0
184 WT1 48 TIP3 OH2 OT -0.834000 15.9994 0
185 WT1 48 TIP3 H1 HT 0.417000 1.0080 0
186 WT1 48 TIP3 H2 HT 0.417000 1.0080 0
187 WT1 67 TIP3 OH2 OT -0.834000 15.9994 0
188 WT1 67 TIP3 H1 HT 0.417000 1.0080 0
189 WT1 67 TIP3 H2 HT 0.417000 1.0080 0
190 WT1 87 TIP3 OH2 OT -0.834000 15.9994 0
191 WT1 87 TIP3 H1 HT 0.417000 1.0080 0
192 WT1 87 TIP3 H2 HT 0.417000 1.0080 0
193 WT1 130 TIP3 OH2 OT -0.834000 15.9994 0
194 WT1 130 TIP3 H1 HT 0.417000 1.0080 0
195 WT1 130 TIP3 H2 HT 0.417000 1.0080 0
196 WT1 424 TIP3 OH2 OT -0.834000 15.9994 0
197 WT1 424 TIP3 H1 HT 0.417000 1.0080 0
198 WT1 424 TIP3 H2 HT 0.417000 1.0080 0
199 WT1 465 TIP3 OH2 OT -0.834000 15.9994 0
200 WT1 465 TIP3 H1 HT 0.417000 1.0080 0
201 WT1 465 TIP3 H2 HT 0.417000 1.0080 0
202 WT1 469 TIP3 OH2 OT -0.834000 15.9994 0
203 WT1 469 TIP3 H1 HT 0.417000 1.0080 0
204 WT1 469 TIP3 H2 HT 0.417000 1.0080 0
205 WT1 484 TIP3 OH2 OT -0.834000 15.9994 0
206 WT1 484 TIP3 H1 HT 0.417000 1.0080 0
207 WT1 484 TIP3 H2 HT 0.417000 1.0080 0
208 WT1 486 TIP3 OH2 OT -0.834000 15.9994 0
209 WT1 486 TIP3 H1 HT 0.417000 1.0080 0
210 WT1 486 TIP3 H2 HT 0.417000 1.0080 0
211 WT1 506 TIP3 OH2 OT -0.834000 15.9994 0
212 WT1 506 TIP3 H1 HT 0.417000 1.0080 0
213 WT1 506 TIP3 H2 HT 0.417000 1.0080 0
214 WT1 575 TIP3 OH2 OT -0.834000 15.9994 0
215 WT1 575 TIP3 H1 HT 0.417000 1.0080 0
216 WT1 575 TIP3 H2 HT 0.417000 1.0080 0
217 WT1 634 TIP3 OH2 OT -0.834000 15.9994 0
218 WT1 634 TIP3 H1 HT 0.417000 1.0080 0
219 WT1 634 TIP3 H2 HT 0.417000 1.0080 0
220 WT1 822 TIP3 OH2 OT -0.834000 15.9994 0
221 WT1 822 TIP3 H1 HT 0.417000 1.0080 0
222 WT1 822 TIP3 H2 HT 0.417000 1.0080 0
223 WT1 849 TIP3 OH2 OT -0.834000 15.9994 0
224 WT1 849 TIP3 H1 HT 0.417000 1.0080 0
225 WT1 849 TIP3 H2 HT 0.417000 1.0080 0
226 WT1 906 TIP3 OH2 OT -0.834000 15.9994 0
227 WT1 906 TIP3 H1 HT 0.417000 1.0080 0
228 WT1 906 TIP3 H2 HT 0.417000 1.0080 0
229 WT1 907 TIP3 OH2 OT -0.834000 15.9994 0
230 WT1 907 TIP3 H1 HT 0.417000 1.0080 0
231 WT1 907 TIP3 H2 HT 0.417000 1.0080 0
232 WT1 928 TIP3 OH2 OT -0.834000 15.9994 0
233 WT1 928 TIP3 H1 HT 0.417000 1.0080 0
234 WT1 928 TIP3 H2 HT 0.417000 1.0080 0
235 WT1 929 TIP3 OH2 OT -0.834000 15.9994 0
236 WT1 929 TIP3 H1 HT 0.417000 1.0080 0
237 WT1 929 TIP3 H2 HT 0.417000 1.0080 0
238 WT1 930 TIP3 OH2 OT -0.834000 15.9994 0
239 WT1 930 TIP3 H1 HT 0.417000 1.0080 0
240 WT1 930 TIP3 H2 HT 0.417000 1.0080 0
241 WT1 932 TIP3 OH2 OT -0.834000 15.9994 0
242 WT1 932 TIP3 H1 HT 0.417000 1.0080 0
243 WT1 932 TIP3 H2 HT 0.417000 1.0080 0
244 WT1 952 TIP3 OH2 OT -0.834000 15.9994 0
245 WT1 952 TIP3 H1 HT 0.417000 1.0080 0
246 WT1 952 TIP3 H2 HT 0.417000 1.0080 0
247 WT1 972 TIP3 OH2 OT -0.834000 15.9994 0
248 WT1 972 TIP3 H1 HT 0.417000 1.0080 0
249 WT1 972 TIP3 H2 HT 0.417000 1.0080 0
250 WT1 995 TIP3 OH2 OT -0.834000 15.9994 0
251 WT1 995 TIP3 H1 HT 0.417000 1.0080 0
252 WT1 995 TIP3 H2 HT 0.417000 1.0080 0
253 WT1 1013 TIP3 OH2 OT -0.834000 15.9994 0
254 WT1 1013 TIP3 H1 HT 0.417000 1.0080 0
255 WT1 1013 TIP3 H2 HT 0.417000 1.0080 0
256 WT1 1027 TIP3 OH2 OT -0.834000 15.9994 0
257 WT1 1027 TIP3 H1 HT 0.417000 1.0080 0
258 WT1 1027 TIP3 H2 HT 0.417000 1.0080 0
259 WT1 1307 TIP3 OH2 OT -0.834000 15.9994 0
260 WT1 1307 TIP3 H1 HT 0.417000 1.0080 0
261 WT1 1307 TIP3 H2 HT 0.417000 1.0080 0
262 WT1 1327 TIP3 OH2 OT -0.834000 15.9994 0
263 WT1 1327 TIP3 H1 HT 0.417000 1.0080 0
264 WT1 1327 TIP3 H2 HT 0.417000 1.0080 0
265 WT1 1328 TIP3 OH2 OT -0.834000 15.9994 0
266 WT1 1328 TIP3 H1 HT 0.417000 1.0080 0
267 WT1 1328 TIP3 H2 HT 0.417000 1.0080 0
268 WT1 1367 TIP3 OH2 OT -0.834000 15.9994 0
269 WT1 1367 TIP3 H1 HT 0.417000 1.0080 0
270 WT1 1367 TIP3 H2 HT 0.417000 1.0080 0
271 WT1 1371 TIP3 OH2 OT -0.834000 15.9994 0
272 WT1 1371 TIP3 H1 HT 0.417000 1.0080 0
273 WT1 1371 TIP3 H2 HT 0.417000 1.0080 0
274 WT1 1387 TIP3 OH2 OT -0.834000 15.9994 0
275 WT1 1387 TIP3 H1 HT 0.417000 1.0080 0
276 WT1 1387 TIP3 H2 HT 0.417000 1.0080 0
277 WT1 1392 TIP3 OH2 OT -0.834000 15.9994 0
278 WT1 1392 TIP3 H1 HT 0.417000 1.0080 0
279 WT1 1392 TIP3 H2 HT 0.417000 1.0080 0
280 WT1 1428 TIP3 OH2 OT -0.834000 15.9994 0
281 WT1 1428 TIP3 H1 HT 0.417000 1.0080 0
282 WT1 1428 TIP3 H2 HT 0.417000 1.0080 0
283 WT1 1457 TIP3 OH2 OT -0.834000 15.9994 0
284 WT1 1457 TIP3 H1 HT 0.417000 1.0080 0
285 WT1 1457 TIP3 H2 HT 0.417000 1.0080 0
286 WT1 1723 TIP3 OH2 OT -0.834000 15.9994 0
287 WT1 1723 TIP3 H1 HT 0.417000 1.0080 0
288 WT1 1723 TIP3 H2 HT 0.417000 1.0080 0
289 WT1 1725 TIP3 OH2 OT -0.834000 15.9994 0
290 WT1 1725 TIP3 H1 HT 0.417000 1.0080 0
291 WT1 1725 TIP3 H2 HT 0.417000 1.0080 0
292 WT1 1730 TIP3 OH2 OT -0.834000 15.9994 0
293 WT1 1730 TIP3 H1 HT 0.417000 1.0080 0
294 WT1 1730 TIP3 H2 HT 0.417000 1.0080 0
295 WT1 1733 TIP3 OH2 OT -0.834000 15.9994 0
296 WT1 1733 TIP3 H1 HT 0.417000 1.0080 0
297 WT1 1733 TIP3 H2 HT 0.417000 1.0080 0
298 WT1 1764 TIP3 OH2 OT -0.834000 15.9994 0
299 WT1 1764 TIP3 H1 HT 0.417000 1.0080 0
300 WT1 1764 TIP3 H2 HT 0.417000 1.0080 0
301 WT1 1766 TIP3 OH2 OT -0.834000 15.9994 0
302 WT1 1766 TIP3 H1 HT 0.417000 1.0080 0
303 WT1 1766 TIP3 H2 HT 0.417000 1.0080 0
304 WT1 1771 TIP3 OH2 OT -0.834000 15.9994 0
305 WT1 1771 TIP3 H1 HT 0.417000 1.0080 0
306 WT1 1771 TIP3 H2 HT 0.417000 1.0080 0
307 WT1 1773 TIP3 OH2 OT -0.834000 15.9994 0
308 WT1 1773 TIP3 H1 HT 0.417000 1.0080 0
309 WT1 1773 TIP3 H2 HT 0.417000 1.0080 0
310 WT1 1829 TIP3 OH2 OT -0.834000 15.9994 0
311 WT1 1829 TIP3 H1 HT 0.417000 1.0080 0
312 WT1 1829 TIP3 H2 HT 0.417000 1.0080 0
313 WT1 1830 TIP3 OH2 OT -0.834000 15.9994 0
314 WT1 1830 TIP3 H1 HT 0.417000 1.0080 0
315 WT1 1830 TIP3 H2 HT 0.417000 1.0080 0
316 WT1 1831 TIP3 OH2 OT -0.834000 15.9994 0
317 WT1 1831 TIP3 H1 HT 0.417000 1.0080 0
318 WT1 1831 TIP3 H2 HT 0.417000 1.0080 0
319 WT1 1853 TIP3 OH2 OT -0.834000 15.9994 0
320 WT1 1853 TIP3 H1 HT 0.417000 1.0080 0
321 WT1 1853 TIP3 H2 HT 0.417000 1.0080 0
322 WT1 1854 TIP3 OH2 OT -0.834000 15.9994 0
323 WT1 1854 TIP3 H1 HT 0.417000 1.0080 0
324 WT1 1854 TIP3 H2 HT 0.417000 1.0080 0
325 WT1 1856 TIP3 OH2 OT -0.834000 15.9994 0
326 WT1 1856 TIP3 H1 HT 0.417000 1.0080 0
327 WT1 1856 TIP3 H2 HT 0.417000 1.0080 0
328 WT1 1871 TIP3 OH2 OT -0.834000 15.9994 0
329 WT1 1871 TIP3 H1 HT 0.417000 1.0080 0
330 WT1 1871 TIP3 H2 HT 0.417000 1.0080 0
331 WT1 1894 TIP3 OH2 OT -0.834000 15.9994 0
332 WT1 1894 TIP3 H1 HT 0.417000 1.0080 0
333 WT1 1894 TIP3 H2 HT 0.417000 1.0080 0
334 WT1 1915 TIP3 OH2 OT -0.834000 15.9994 0
335 WT1 1915 TIP3 H1 HT 0.417000 1.0080 0
336 WT1 1915 TIP3 H2 HT 0.417000 1.0080 0
337 WT1 2123 TIP3 OH2 OT -0.834000 15.9994 0
338 WT1 2123 TIP3 H1 HT 0.417000 1.0080 0
339 WT1 2123 TIP3 H2 HT 0.417000 1.0080 0
340 WT1 2163 TIP3 OH2 OT -0.834000 15.9994 0
341 WT1 2163 TIP3 H1 HT 0.417000 1.0080 0
342 WT1 2163 TIP3 H2 HT 0.417000 1.0080 0
343 WT1 2165 TIP3 OH2 OT -0.834000 15.9994 0
344 WT1 2165 TIP3 H1 HT 0.417000 1.0080 0
345 WT1 2165 TIP3 H2 HT 0.417000 1.0080 0
346 WT1 2231 TIP3 OH2 OT -0.834000 15.9994 0
347 WT1 2231 TIP3 H1 HT 0.417000 1.0080 0
348 WT1 2231 TIP3 H2 HT 0.417000 1.0080 0
349 WT1 2254 TIP3 OH2 OT -0.834000 15.9994 0
350 WT1 2254 TIP3 H1 HT 0.417000 1.0080 0
351 WT1 2254 TIP3 H2 HT 0.417000 1.0080 0
352 WT1 2270 TIP3 OH2 OT -0.834000 15.9994 0
353 WT1 2270 TIP3 H1 HT 0.417000 1.0080 0
354 WT1 2270 TIP3 H2 HT 0.417000 1.0080 0
355 WT1 2280 TIP3 OH2 OT -0.834000 15.9994 0
356 WT1 2280 TIP3 H1 HT 0.417000 1.0080 0
357 WT1 2280 TIP3 H2 HT 0.417000 1.0080 0
358 WT1 2288 TIP3 OH2 OT -0.834000 15.9994 0
359 WT1 2288 TIP3 H1 HT 0.417000 1.0080 0
360 WT1 2288 TIP3 H2 HT 0.417000 1.0080 0
361 WT1 2309 TIP3 OH2 OT -0.834000 15.9994 0
362 WT1 2309 TIP3 H1 HT 0.417000 1.0080 0
363 WT1 2309 TIP3 H2 HT 0.417000 1.0080 0
364 WT1 2311 TIP3 OH2 OT -0.834000 15.9994 0
365 WT1 2311 TIP3 H1 HT 0.417000 1.0080 0
366 WT1 2311 TIP3 H2 HT 0.417000 1.0080 0
367 WT1 2316 TIP3 OH2 OT -0.834000 15.9994 0
368 WT1 2316 TIP3 H1 HT 0.417000 1.0080 0
369 WT1 2316 TIP3 H2 HT 0.417000 1.0080 0
370 WT1 2317 TIP3 OH2 OT -0.834000 15.9994 0
371 WT1 2317 TIP3 H1 HT 0.417000 1.0080 0
372 WT1 2317 TIP3 H2 HT 0.417000 1.0080 0
373 WT1 2357 TIP3 OH2 OT -0.834000 15.9994 0
374 WT1 2357 TIP3 H1 HT 0.417000 1.0080 0
375 WT1 2357 TIP3 H2 HT 0.417000 1.0080 0
376 WT1 2358 TIP3 OH2 OT -0.834000 15.9994 0
377 WT1 2358 TIP3 H1 HT 0.417000 1.0080 0
378 WT1 2358 TIP3 H2 HT 0.417000 1.0080 0
379 WT1 2377 TIP3 OH2 OT -0.834000 15.9994 0
380 WT1 2377 TIP3 H1 HT 0.417000 1.0080 0
381 WT1 2377 TIP3 H2 HT 0.417000 1.0080 0
382 WT1 2380 TIP3 OH2 OT -0.834000 15.9994 0
383 WT1 2380 TIP3 H1 HT 0.417000 1.0080 0
384 WT1 2380 TIP3 H2 HT 0.417000 1.0080 0
385 WT1 2634 TIP3 OH2 OT -0.834000 15.9994 0
386 WT1 2634 TIP3 H1 HT 0.417000 1.0080 0
387 WT1 2634 TIP3 H2 HT 0.417000 1.0080 0
388 WT1 2691 TIP3 OH2 OT -0.834000 15.9994 0
389 WT1 2691 TIP3 H1 HT 0.417000 1.0080 0
390 WT1 2691 TIP3 H2 HT 0.417000 1.0080 0
391 WT1 2735 TIP3 OH2 OT -0.834000 15.9994 0
392 WT1 2735 TIP3 H1 HT 0.417000 1.0080 0
393 WT1 2735 TIP3 H2 HT 0.417000 1.0080 0
394 WT1 3173 TIP3 OH2 OT -0.834000 15.9994 0
395 WT1 3173 TIP3 H1 HT 0.417000 1.0080 0
396 WT1 3173 TIP3 H2 HT 0.417000 1.0080 0
397 WT1 3177 TIP3 OH2 OT -0.834000 15.9994 0
398 WT1 3177 TIP3 H1 HT 0.417000 1.0080 0
399 WT1 3177 TIP3 H2 HT 0.417000 1.0080 0
400 WT1 3426 TIP3 OH2 OT -0.834000 15.9994 0
401 WT1 3426 TIP3 H1 HT 0.417000 1.0080 0
402 WT1 3426 TIP3 H2 HT 0.417000 1.0080 0
403 WT1 3442 TIP3 OH2 OT -0.834000 15.9994 0
404 WT1 3442 TIP3 H1 HT 0.417000 1.0080 0
405 WT1 3442 TIP3 H2 HT 0.417000 1.0080 0
406 WT1 3447 TIP3 OH2 OT -0.834000 15.9994 0
407 WT1 3447 TIP3 H1 HT 0.417000 1.0080 0
408 WT1 3447 TIP3 H2 HT 0.417000 1.0080 0
409 WT1 3619 TIP3 OH2 OT -0.834000 15.9994 0
410 WT1 3619 TIP3 H1 HT 0.417000 1.0080 0
411 WT1 3619 TIP3 H2 HT 0.417000 1.0080 0
412 WT1 3976 TIP3 OH2 OT -0.834000 15.9994 0
413 WT1 3976 TIP3 H1 HT 0.417000 1.0080 0
414 WT1 3976 TIP3 H2 HT 0.417000 1.0080 0
415 WT1 3991 TIP3 OH2 OT -0.834000 15.9994 0
416 WT1 3991 TIP3 H1 HT 0.417000 1.0080 0
417 WT1 3991 TIP3 H2 HT 0.417000 1.0080 0
418 WT1 4012 TIP3 OH2 OT -0.834000 15.9994 0
419 WT1 4012 TIP3 H1 HT 0.417000 1.0080 0
420 WT1 4012 TIP3 H2 HT 0.417000 1.0080 0
421 WT1 4077 TIP3 OH2 OT -0.834000 15.9994 0
422 WT1 4077 TIP3 H1 HT 0.417000 1.0080 0
423 WT1 4077 TIP3 H2 HT 0.417000 1.0080 0
424 WT1 4501 TIP3 OH2 OT -0.834000 15.9994 0
425 WT1 4501 TIP3 H1 HT 0.417000 1.0080 0
426 WT1 4501 TIP3 H2 HT 0.417000 1.0080 0
427 WT1 4809 TIP3 OH2 OT -0.834000 15.9994 0
428 WT1 4809 TIP3 H1 HT 0.417000 1.0080 0
429 WT1 4809 TIP3 H2 HT 0.417000 1.0080 0
430 WT1 4849 TIP3 OH2 OT -0.834000 15.9994 0
431 WT1 4849 TIP3 H1 HT 0.417000 1.0080 0
432 WT1 4849 TIP3 H2 HT 0.417000 1.0080 0
433 WT1 6240 TIP3 OH2 OT -0.834000 15.9994 0
434 WT1 6240 TIP3 H1 HT 0.417000 1.0080 0
435 WT1 6240 TIP3 H2 HT 0.417000 1.0080 0
436 WT1 7222 TIP3 OH2 OT -0.834000 15.9994 0
437 WT1 7222 TIP3 H1 HT 0.417000 1.0080 0
438 WT1 7222 TIP3 H2 HT 0.417000 1.0080 0
439 WT1 7630 TIP3 OH2 OT -0.834000 15.9994 0
440 WT1 7630 TIP3 H1 HT 0.417000 1.0080 0
441 WT1 7630 TIP3 H2 HT 0.417000 1.0080 0
442 WT1 7707 TIP3 OH2 OT -0.834000 15.9994 0
443 WT1 7707 TIP3 H1 HT 0.417000 1.0080 0
444 WT1 7707 TIP3 H2 HT 0.417000 1.0080 0
445 WT1 7985 TIP3 OH2 OT -0.834000 15.9994 0
446 WT1 7985 TIP3 H1 HT 0.417000 1.0080 0
447 WT1 7985 TIP3 H2 HT 0.417000 1.0080 0
448 WT1 8023 TIP3 OH2 OT -0.834000 15.9994 0
449 WT1 8023 TIP3 H1 HT 0.417000 1.0080 0
450 WT1 8023 TIP3 H2 HT 0.417000 1.0080 0
451 WT1 8029 TIP3 OH2 OT -0.834000 15.9994 0
452 WT1 8029 TIP3 H1 HT 0.417000 1.0080 0
453 WT1 8029 TIP3 H2 HT 0.417000 1.0080 0
454 WT1 8364 TIP3 OH2 OT -0.834000 15.9994 0
455 WT1 8364 TIP3 H1 HT 0.417000 1.0080 0
456 WT1 8364 TIP3 H2 HT 0.417000 1.0080 0
457 WT1 8411 TIP3 OH2 OT -0.834000 15.9994 0
458 WT1 8411 TIP3 H1 HT 0.417000 1.0080 0
459 WT1 8411 TIP3 H2 HT 0.417000 1.0080 0
460 WT1 8425 TIP3 OH2 OT -0.834000 15.9994 0
461 WT1 8425 TIP3 H1 HT 0.417000 1.0080 0
462 WT1 8425 TIP3 H2 HT 0.417000 1.0080 0
463 WT1 8468 TIP3 OH2 OT -0.834000 15.9994 0
464 WT1 8468 TIP3 H1 HT 0.417000 1.0080 0
465 WT1 8468 TIP3 H2 HT 0.417000 1.0080 0
466 WT1 8548 TIP3 OH2 OT -0.834000 15.9994 0
467 WT1 8548 TIP3 H1 HT 0.417000 1.0080 0
468 WT1 8548 TIP3 H2 HT 0.417000 1.0080 0
469 WT1 8780 TIP3 OH2 OT -0.834000 15.9994 0
470 WT1 8780 TIP3 H1 HT 0.417000 1.0080 0
471 WT1 8780 TIP3 H2 HT 0.417000 1.0080 0
472 WT1 8801 TIP3 OH2 OT -0.834000 15.9994 0
473 WT1 8801 TIP3 H1 HT 0.417000 1.0080 0
474 WT1 8801 TIP3 H2 HT 0.417000 1.0080 0
475 WT1 8822 TIP3 OH2 OT -0.834000 15.9994 0
476 WT1 8822 TIP3 H1 HT 0.417000 1.0080 0
477 WT1 8822 TIP3 H2 HT 0.417000 1.0080 0
478 WT1 8829 TIP3 OH2 OT -0.834000 15.9994 0
479 WT1 8829 TIP3 H1 HT 0.417000 1.0080 0
480 WT1 8829 TIP3 H2 HT 0.417000 1.0080 0
481 WT1 8843 TIP3 OH2 OT -0.834000 15.9994 0
482 WT1 8843 TIP3 H1 HT 0.417000 1.0080 0
483 WT1 8843 TIP3 H2 HT 0.417000 1.0080 0
484 WT1 8845 TIP3 OH2 OT -0.834000 15.9994 0
485 WT1 8845 TIP3 H1 HT 0.417000 1.0080 0
486 WT1 8845 TIP3 H2 HT 0.417000 1.0080 0
487 WT1 8869 TIP3 OH2 OT -0.834000 15.9994 0
488 WT1 8869 TIP3 H1 HT 0.417000 1.0080 0
489 WT1 8869 TIP3 H2 HT 0.417000 1.0080 0
490 WT1 8903 TIP3 OH2 OT -0.834000 15.9994 0
491 WT1 8903 TIP3 H1 HT 0.417000 1.0080 0
492 WT1 8903 TIP3 H2 HT 0.417000 1.0080 0
493 WT1 8935 TIP3 OH2 OT -0.834000 15.9994 0
494 WT1 8935 TIP3 H1 HT 0.417000 1.0080 0
495 WT1 8935 TIP3 H2 HT 0.417000 1.0080 0
496 WT1 8949 TIP3 OH2 OT -0.834000 15.9994 0
497 WT1 8949 TIP3 H1 HT 0.417000 1.0080 0
498 WT1 8949 TIP3 H2 HT 0.417000 1.0080 0
499 WT1 8977 TIP3 OH2 OT -0.834000 15.9994 0
500 WT1 8977 TIP3 H1 HT 0.417000 1.0080 0
501 WT1 8977 TIP3 H2 HT 0.417000 1.0080 0
502 WT1 9096 TIP3 OH2 OT -0.834000 15.9994 0
503 WT1 9096 TIP3 H1 HT 0.417000 1.0080 0
504 WT1 9096 TIP3 H2 HT 0.417000 1.0080 0
505 WT1 9226 TIP3 OH2 OT -0.834000 15.9994 0
506 WT1 9226 TIP3 H1 HT 0.417000 1.0080 0
507 WT1 9226 TIP3 H2 HT 0.417000 1.0080 0
396 !NBOND: bonds
1 5 2 1 3 1 4 1
5 6 7 5 7 8 7 9
7 10 11 5 11 13 12 11
13 14 13 15 15 16 17 15
17 18 17 19 20 22 20 21
22 17 22 26 23 20 23 24
23 25 25 26 26 27 28 15
28 30 29 28 30 31 30 32
32 33 34 32 34 35 36 34
36 37 36 38 36 39 40 34
40 41 40 42 40 43 44 32
44 46 45 44 46 47 46 48
48 49 50 48 50 51 50 52
53 50 53 54 55 53 56 48
56 58 57 56 58 59 58 60
60 61 62 60 62 63 62 64
62 65 66 60 66 68 67 66
68 69 68 70 70 71 72 70
72 73 72 74 75 72 75 76
77 75 77 78 77 79 77 80
81 75 81 82 81 83 81 84
85 70 85 87 86 85 87 88
87 89 89 90 91 89 91 92
91 93 94 91 94 95 94 96
97 94 97 98 97 99 100 97
100 101 102 100 102 103 103 104
103 105 106 102 106 107 106 108
109 89 109 111 110 109 111 112
111 113 113 114 115 113 115 116
117 115 117 118 119 115 119 120
119 121 119 122 123 113 123 125
124 123 125 126 125 127 127 128
129 127 129 130 129 131 132 134
132 133 134 129 134 138 135 132
135 136 135 137 137 138 138 139
140 127 140 142 141 140 142 143
142 144 144 145 146 144 146 147
146 148 149 146 149 150 151 149
151 152 151 153 151 154 155 149
155 156 155 157 155 158 159 144
159 164 160 159 161 163 161 162
161 166 164 165 164 166 166 167
168 166 168 169 168 170 168 171
172 173 172 174 175 176 175 177
178 179 178 180 181 182 181 183
184 185 184 186 187 188 187 189
190 191 190 192 193 194 193 195
196 197 196 198 199 200 199 201
202 203 202 204 205 206 205 207
208 209 208 210 211 212 211 213
214 215 214 216 217 218 217 219
220 221 220 222 223 224 223 225
226 227 226 228 229 230 229 231
232 233 232 234 235 236 235 237
238 239 238 240 241 242 241 243
244 245 244 246 247 248 247 249
250 251 250 252 253 254 253 255
256 257 256 258 259 260 259 261
262 263 262 264 265 266 265 267
268 269 268 270 271 272 271 273
274 275 274 276 277 278 277 279
280 281 280 282 283 284 283 285
286 287 286 288 289 290 289 291
292 293 292 294 295 296 295 297
298 299 298 300 301 302 301 303
304 305 304 306 307 308 307 309
310 311 310 312 313 314 313 315
316 317 316 318 319 320 319 321
322 323 322 324 325 326 325 327
328 329 328 330 331 332 331 333
334 335 334 336 337 338 337 339
340 341 340 342 343 344 343 345
346 347 346 348 349 350 349 351
352 353 352 354 355 356 355 357
358 359 358 360 361 362 361 363
364 365 364 366 367 368 367 369
370 371 370 372 373 374 373 375
376 377 376 378 379 380 379 381
382 383 382 384 385 386 385 387
388 389 388 390 391 392 391 393
394 395 394 396 397 398 397 399
400 401 400 402 403 404 403 405
406 407 406 408 409 410 409 411
412 413 412 414 415 416 415 417
418 419 418 420 421 422 421 423
424 425 424 426 427 428 427 429
430 431 430 432 433 434 433 435
436 437 436 438 439 440 439 441
442 443 442 444 445 446 445 447
448 449 448 450 451 452 451 453
454 455 454 456 457 458 457 459
460 461 460 462 463 464 463 465
466 467 466 468 469 470 469 471
472 473 472 474 475 476 475 477
478 479 478 480 481 482 481 483
484 485 484 486 487 488 487 489
490 491 490 492 493 494 493 495
496 497 496 498 499 500 499 501
502 503 502 504 505 506 505 507
421 !NTHETA: angles
1 5 6 1 5 11 2 1 5
2 1 4 2 1 3 3 1 5
3 1 4 4 1 5 5 11 12
5 11 13 5 7 10 5 7 9
5 7 8 7 5 6 7 5 11
7 5 1 8 7 10 8 7 9
9 7 10 11 5 6 13 15 16
13 15 28 13 11 12 14 13 11
14 13 15 15 28 29 15 28 30
15 17 19 15 17 18 15 17 22
15 13 11 17 22 26 17 22 20
17 15 16 17 15 28 17 15 13
18 17 19 20 23 25 20 23 24
20 22 26 22 20 21 22 20 23
22 17 19 22 17 18 23 20 21
24 23 25 25 26 22 25 26 27
26 25 23 27 26 22