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comparison test-data/ligand.prmtop @ 0:1c4b26fe9a88 draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 3664d8011044773cc3250ce15d712d97b0b91373"
author chemteam
date Tue, 07 Apr 2020 11:53:51 +0000
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-1:000000000000 0:1c4b26fe9a88
1 %VERSION VERSION_STAMP = V0001.000 DATE = 10/09/09 16:30:00
2 %FLAG TITLE
3 %FORMAT(20a4)
4
5 %FLAG POINTERS
6 %FORMAT(10I8)
7 61 11 27 38 59 53 108 91 0 0
8 329 1 38 53 91 18 30 19 14 0
9 0 0 0 0 0 0 0 0 61 0
10 0
11 %FLAG ATOM_NAME
12 %FORMAT(20a4)
13 O11 H7 C11 C12 C13 H9 H8 C10 H6 C9 H5 C8 C7 S6 C5 C4 H4 C3 O3 H3
14 C2 H2 C1 H1 C14 C15 C16 O16 C17 C22 C21 H12 H13 C18 H10 C19 H11 C20 O23 C24
15 H14 H15 C25 H16 H17 N26 C27 H18 H19 C28 H20 H21 C29 H22 H23 C30 H24 H25 C31 H26
16 H27
17 %FLAG CHARGE
18 %FORMAT(5E16.8)
19 -9.01274958E+00 7.67158830E+00 2.44725489E+00 -3.86312760E+00 -1.24093863E+00
20 2.64405573E+00 2.50374402E+00 -2.84450103E+00 2.80076751E+00 -1.48329522E+00
21 2.58938883E+00 -1.16622720E+00 -4.42619667E+00 5.00931027E+00 -7.96314510E-01
22 -3.48957045E+00 2.56023315E+00 2.52561078E+00 -9.00728289E+00 7.66247715E+00
23 -2.73881169E+00 2.81716758E+00 -1.05142671E+00 2.68414479E+00 -1.46142846E+00
24 -2.43996597E+00 1.08240462E+01 -9.42639579E+00 -4.00708377E+00 -9.62137440E-01
25 -3.25632501E+00 2.79894528E+00 2.72423385E+00 -6.70580640E-01 2.86090110E+00
26 -4.11459534E+00 2.62218897E+00 2.91556800E+00 -6.04798137E+00 2.25227628E+00
27 7.61692140E-01 1.15347159E+00 3.11419107E+00 6.65113950E-01 1.03867110E+00
28 -1.33769904E+01 3.13970229E+00 2.05911990E-01 8.18181270E-01 -1.39400595E+00
29 7.61692140E-01 9.38448450E-01 -1.42862832E+00 6.86980710E-01 7.67158830E-01
30 -1.40676156E+00 7.92670050E-01 9.25692840E-01 3.03947964E+00 1.12249368E+00
31 2.75156730E-01
32 %FLAG MASS
33 %FORMAT(5E16.8)
34 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.20100000E+01
35 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
36 1.00800000E+00 1.20100000E+01 1.20100000E+01 3.20600000E+01 1.20100000E+01
37 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00
38 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
39 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01
40 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
41 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.20100000E+01
42 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
43 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
44 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
45 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
46 1.00800000E+00
47 %FLAG ATOM_TYPE_INDEX
48 %FORMAT(10I8)
49 1 2 3 3 3 4 4 3 4 3
50 4 3 3 5 3 3 4 3 1 2
51 3 4 3 4 3 3 3 6 3 3
52 3 4 4 3 4 3 4 3 7 8
53 9 9 8 9 9 10 8 9 9 8
54 11 11 8 11 11 8 11 11 8 9
55 9
56 %FLAG NUMBER_EXCLUDED_ATOMS
57 %FORMAT(10I8)
58 8 3 9 8 9 4 2 5 3 5
59 2 6 9 8 10 9 4 7 4 1
60 5 3 4 2 4 5 8 3 9 8
61 8 4 2 5 3 4 2 5 7 8
62 5 4 11 4 3 13 12 6 5 9
63 5 4 8 5 4 5 4 3 2 1
64 1
65 %FLAG NONBONDED_PARM_INDEX
66 %FORMAT(10I8)
67 1 2 4 7 11 16 22 29 37 46
68 56 2 3 5 8 12 17 23 30 38
69 47 57 4 5 6 9 13 18 24 31
70 39 48 58 7 8 9 10 14 19 25
71 32 40 49 59 11 12 13 14 15 20
72 26 33 41 50 60 16 17 18 19 20
73 21 27 34 42 51 61 22 23 24 25
74 26 27 28 35 43 52 62 29 30 31
75 32 33 34 35 36 44 53 63 37 38
76 39 40 41 42 43 44 45 54 64 46
77 47 48 49 50 51 52 53 54 55 65
78 56 57 58 59 60 61 62 63 64 65
79 66
80 %FLAG RESIDUE_LABEL
81 %FORMAT(20a4)
82 RAL
83 %FLAG RESIDUE_POINTER
84 %FORMAT(10I8)
85 1
86 %FLAG BOND_FORCE_CONSTANT
87 %FORMAT(5E16.8)
88 3.35900000E+02 3.37300000E+02 3.03100000E+02 3.20600000E+02 3.01500000E+02
89 3.72400000E+02 3.44300000E+02 4.78400000E+02 6.48000000E+02 3.49700000E+02
90 3.77400000E+02 4.11700000E+02 3.69600000E+02 3.86100000E+02 2.56600000E+02
91 2.79300000E+02 5.04000000E+02 4.11700000E+02
92 %FLAG BOND_EQUIL_VALUE
93 %FORMAT(5E16.8)
94 1.09300000E+00 1.09200000E+00 1.53500000E+00 1.47000000E+00 1.43900000E+00
95 1.37300000E+00 1.08700000E+00 1.38700000E+00 1.21400000E+00 1.48700000E+00
96 1.46200000E+00 1.43400000E+00 9.74000000E-01 1.36200000E+00 1.77000000E+00
97 1.73700000E+00 1.37100000E+00 1.43400000E+00
98 %FLAG ANGLE_FORCE_CONSTANT
99 %FORMAT(5E16.8)
100 3.92000000E+01 4.64000000E+01 3.94000000E+01 4.64000000E+01 6.32000000E+01
101 6.40000000E+01 4.94000000E+01 6.62000000E+01 5.08000000E+01 6.78000000E+01
102 6.24000000E+01 4.85000000E+01 6.98000000E+01 6.72000000E+01 6.87000000E+01
103 6.46000000E+01 6.89000000E+01 6.48000000E+01 6.36000000E+01 6.60000000E+01
104 6.98000000E+01 4.89000000E+01 6.36000000E+01 6.20000000E+01 6.39000000E+01
105 6.82000000E+01 6.57000000E+01 6.49000000E+01 6.82000000E+01 6.60000000E+01
106 %FLAG ANGLE_EQUIL_VALUE
107 %FORMAT(5E16.8)
108 1.91200902E+00 1.92073567E+00 1.89106506E+00 1.92108473E+00 1.93085858E+00
109 1.93557097E+00 1.91846674E+00 1.92649525E+00 1.89926811E+00 1.89228679E+00
110 2.05250808E+00 2.09457053E+00 2.08043336E+00 2.09387240E+00 2.15443535E+00
111 2.09683946E+00 2.19405434E+00 1.99124700E+00 2.14588324E+00 2.09614133E+00
112 2.09334880E+00 1.91061275E+00 2.06245646E+00 2.09317427E+00 1.69262103E+00
113 1.98112408E+00 2.09299974E+00 1.93888710E+00 1.98112408E+00 2.09614133E+00
114 %FLAG DIHEDRAL_FORCE_CONSTANT
115 %FORMAT(5E16.8)
116 1.55555556E-01 1.50000000E-01 1.60000000E-01 4.80000000E-01 3.00000000E-01
117 2.00000000E-01 2.50000000E-01 1.80000000E-01 2.50000000E-01 3.83333333E-01
118 3.62500000E+00 9.00000000E-01 2.87500000E+00 2.55000000E+00 1.10000000E+00
119 4.00000000E+00 4.00000000E-01 1.10000000E+00 1.05000000E+01
120 %FLAG DIHEDRAL_PERIODICITY
121 %FORMAT(5E16.8)
122 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00
123 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00
124 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
125 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
126 %FLAG DIHEDRAL_PHASE
127 %FORMAT(5E16.8)
128 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00
129 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
130 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00
131 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00
132 %FLAG SOLTY
133 %FORMAT(5E16.8)
134 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
135 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
136 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
137 %FLAG LENNARD_JONES_ACOEF
138 %FORMAT(5E16.8)
139 5.81803229E+05 0.00000000E+00 0.00000000E+00 7.01803794E+05 0.00000000E+00
140 8.19971662E+05 6.00750218E+04 0.00000000E+00 7.62451550E+04 5.71629601E+03
141 1.61587928E+06 0.00000000E+00 1.86068943E+06 1.79647996E+05 4.19430400E+06
142 4.71003287E+05 0.00000000E+00 5.74393458E+05 4.77908183E+04 1.32911052E+06
143 3.79876399E+05 4.58874091E+05 0.00000000E+00 5.57281136E+05 4.68711055E+04
144 1.28707992E+06 3.70622491E+05 3.61397723E+05 7.91544157E+05 0.00000000E+00
145 9.24822270E+05 8.59947003E+04 2.09861767E+06 6.47841731E+05 6.28541240E+05
146 1.04308023E+06 4.66922514E+04 0.00000000E+00 6.01816484E+04 4.33325458E+03
147 1.42791446E+05 3.69471530E+04 3.63097246E+04 6.78771368E+04 3.25969625E+03
148 7.44975864E+05 0.00000000E+00 8.82619071E+05 7.91627154E+04 2.01562190E+06
149 6.06829342E+05 5.89818288E+05 9.95480466E+05 6.20665997E+04 9.44293233E+05
150 6.82786631E+04 0.00000000E+00 8.61541883E+04 6.55825601E+03 2.02461849E+05
151 5.44261042E+04 5.33379252E+04 9.71708117E+04 4.98586848E+03 8.96776989E+04
152 7.51607703E+03
153 %FLAG LENNARD_JONES_BCOEF
154 %FORMAT(5E16.8)
155 6.99746810E+02 0.00000000E+00 0.00000000E+00 6.14502845E+02 0.00000000E+00
156 5.31102864E+02 1.16187983E+02 0.00000000E+00 1.04660679E+02 1.85196588E+01
157 1.21753341E+03 0.00000000E+00 1.04466382E+03 2.09772716E+02 2.04800000E+03
158 6.29300710E+02 0.00000000E+00 5.55666448E+02 1.03580945E+02 1.10369829E+03
159 5.64885984E+02 5.89183300E+02 0.00000000E+00 5.19163331E+02 9.73010751E+01
160 1.03022002E+03 5.29252520E+02 4.95732238E+02 6.93079947E+02 0.00000000E+00
161 5.99015525E+02 1.18043746E+02 1.17824605E+03 6.26720080E+02 5.85549272E+02
162 6.75612247E+02 1.03606917E+02 0.00000000E+00 9.40505980E+01 1.63092814E+01
163 1.89165096E+02 9.21192136E+01 8.66220817E+01 1.06076943E+02 1.43076527E+01
164 7.50714425E+02 0.00000000E+00 6.53361429E+02 1.26451907E+02 1.28923404E+03
165 6.77220874E+02 6.33305958E+02 7.36907417E+02 1.13252061E+02 8.01323529E+02
166 1.25287818E+02 0.00000000E+00 1.12529845E+02 2.00642027E+01 2.25248294E+02
167 1.11805549E+02 1.04986921E+02 1.26919150E+02 1.76949863E+01 1.36131731E+02
168 2.17257828E+01
169 %FLAG BONDS_INC_HYDROGEN
170 %FORMAT(10I8)
171 174 177 1 174 180 1 165 168 2 165
172 171 2 156 159 2 156 162 2 147 150
173 2 147 153 2 138 141 1 138 144 1
174 126 129 1 126 132 1 117 120 1 117
175 123 1 105 108 7 99 102 7 90 93
176 7 87 96 7 66 69 7 60 63 7
177 54 57 13 45 48 7 27 30 7 21
178 24 7 12 15 7 9 18 7 0 3
179 13
180 %FLAG BONDS_WITHOUT_HYDROGEN
181 %FORMAT(10I8)
182 165 174 3 156 165 3 147 156 3 138
183 147 3 135 138 4 135 174 4 126 135
184 4 117 126 3 114 117 5 111 114 6
185 105 111 8 99 105 8 90 111 8 87
186 90 8 84 87 8 84 99 8 78 81
187 9 78 84 10 75 78 11 72 75 12
188 66 72 8 60 66 8 51 54 14 51
189 60 8 45 51 8 42 45 8 42 72
190 8 39 42 15 36 39 16 36 75 17
191 33 36 18 27 33 8 21 27 8 12
192 33 8 9 12 8 6 9 8 6 21
193 8 0 6 14
194 %FLAG ANGLES_INC_HYDROGEN
195 %FORMAT(10I8)
196 177 174 180 1 171 165 174 2 168 165
197 171 3 168 165 174 2 165 174 177 4
198 165 174 180 4 162 156 165 2 159 156
199 162 3 159 156 165 2 156 165 168 2
200 156 165 171 2 153 147 156 2 150 147
201 153 3 150 147 156 2 147 156 159 2
202 147 156 162 2 144 138 147 4 141 138
203 144 1 141 138 147 4 138 147 150 2
204 138 147 153 2 135 138 141 7 135 138
205 144 7 135 174 177 7 135 174 180 7
206 132 126 135 7 129 126 132 1 129 126
207 135 7 123 117 126 4 120 117 123 1
208 120 117 126 4 117 126 129 4 117 126
209 132 4 114 117 120 9 114 117 123 9
210 108 105 111 12 102 99 105 12 99 105
211 108 12 93 90 111 12 90 87 96 12
212 87 90 93 12 84 87 96 12 84 99
213 102 12 69 66 72 12 63 60 66 12
214 60 66 69 12 51 54 57 22 51 60
215 63 12 48 45 51 12 42 45 48 12
216 30 27 33 12 24 21 27 12 21 27
217 30 12 15 12 33 12 12 9 18 12
218 9 12 15 12 6 9 18 12 6 21
219 24 12 3 0 6 22
220 %FLAG ANGLES_WITHOUT_HYDROGEN
221 %FORMAT(10I8)
222 156 165 174 5 147 156 165 5 138 135
223 174 6 138 147 156 5 135 138 147 8
224 135 174 165 8 126 135 138 6 126 135
225 174 6 117 126 135 8 114 117 126 10
226 111 114 117 11 105 111 114 13 99 105
227 111 14 90 111 105 14 90 111 114 13
228 87 84 99 14 87 90 111 14 84 87
229 90 14 84 99 105 14 81 78 84 15
230 78 84 87 16 78 84 99 16 75 78
231 81 17 75 78 84 18 72 75 78 19
232 66 72 75 20 60 66 72 14 54 51
233 60 21 51 60 66 14 45 42 72 14
234 45 51 54 21 45 51 60 14 42 45
235 51 14 42 72 66 14 42 72 75 20
236 39 36 75 23 39 42 45 24 39 42
237 72 24 36 39 42 25 36 75 72 26
238 36 75 78 27 33 36 39 28 33 36
239 75 29 27 33 36 30 21 27 33 14
240 12 33 27 14 12 33 36 30 9 6
241 21 14 9 12 33 14 6 9 12 14
242 6 21 27 14 0 6 9 21 0 6
243 21 21
244 %FLAG DIHEDRALS_INC_HYDROGEN
245 %FORMAT(10I8)
246 171 165 174 177 1 171 165 174 180 1
247 168 165 174 177 1 168 165 174 180 1
248 162 156 165 168 2 162 156 165 171 2
249 162 156 165 174 3 159 156 165 168 2
250 159 156 165 171 2 159 156 165 174 3
251 156 165 174 177 1 156 165 174 180 1
252 153 147 156 159 2 153 147 156 162 2
253 153 147 156 165 3 150 147 156 159 2
254 150 147 156 162 2 150 147 156 165 3
255 147 156 165 168 3 147 156 165 171 3
256 144 138 135 174 5 144 138 147 150 1
257 144 138 147 153 1 144 138 147 156 1
258 141 138 135 174 5 141 138 147 150 1
259 141 138 147 153 1 141 138 147 156 1
260 138 135 174 177 5 138 135 174 180 5
261 138 147 156 159 3 138 147 156 162 3
262 135 138 147 150 1 135 138 147 153 1
263 135 174 165 168 1 135 174 165 171 1
264 132 126 135 138 5 132 126 135 174 5
265 129 126 135 138 5 129 126 135 174 5
266 126 135 138 141 5 126 135 138 144 5
267 126 135 174 177 5 126 135 174 180 5
268 123 117 126 129 1 123 117 126 132 1
269 123 117 126 135 1 120 117 126 129 1
270 120 117 126 132 1 120 117 126 135 1
271 114 117 126 129 9 114 117 126 132 9
272 111 114 117 120 10 111 114 117 123 10
273 108 105 111 114 11 102 99 105 108 11
274 102 99 105 111 11 96 87 84 99 11
275 96 87 90 111 11 93 90 87 96 11
276 93 90 111 105 11 93 90 111 114 11
277 90 111 105 108 11 87 84 99 102 11
278 84 87 90 93 11 84 99 105 108 11
279 78 84 87 96 11 78 84 99 102 11
280 69 66 72 75 11 63 60 66 69 11
281 63 60 66 72 11 57 54 51 60 12
282 54 51 60 63 11 51 60 66 69 11
283 48 45 42 72 11 48 45 51 54 11
284 48 45 51 60 11 45 51 54 57 12
285 45 51 60 63 11 42 72 66 69 11
286 39 42 45 48 11 30 27 33 36 11
287 24 21 27 30 11 24 21 27 33 11
288 18 9 6 21 11 18 9 12 33 11
289 15 12 9 18 11 15 12 33 27 11
290 15 12 33 36 11 12 33 27 30 11
291 9 6 21 24 11 6 9 12 15 11
292 6 21 27 30 11 3 0 6 9 12
293 3 0 6 21 12 0 6 9 18 11
294 0 6 21 24 11 99 111 -105 -108 18
295 84 105 -99 -102 18 87 111 -90 -93 18
296 84 90 -87 -96 18 60 72 -66 -69 18
297 51 66 -60 -63 18 42 51 -45 -48 18
298 21 33 -27 -30 18 6 27 -21 -24 18
299 9 33 -12 -15 18 6 12 -9 -18 18
300 %FLAG DIHEDRALS_WITHOUT_HYDROGEN
301 %FORMAT(10I8)
302 147 138 135 174 4 147 138 -135 174 5
303 147 156 -165 174 6 147 156 -165 174 7
304 147 156 -165 174 8 138 135 174 165 4
305 138 135 -174 165 5 138 147 -156 165 6
306 138 147 -156 165 7 138 147 -156 165 8
307 135 138 147 156 1 135 174 -165 156 1
308 126 135 138 147 4 126 135 -138 147 5
309 126 135 174 165 4 126 135 -174 165 5
310 117 126 135 138 4 117 126 -135 138 5
311 117 126 135 174 4 117 126 -135 174 5
312 114 117 126 135 1 111 114 117 126 10
313 105 111 114 117 12 99 105 111 114 11
314 90 87 84 99 11 90 111 -105 99 11
315 90 111 114 117 12 87 84 99 105 11
316 87 90 -111 105 11 87 90 111 114 11
317 84 87 90 111 11 84 99 -105 111 11
318 81 78 84 87 11 81 78 84 99 11
319 78 84 87 90 11 78 84 99 105 11
320 75 78 84 87 11 75 78 84 99 11
321 72 75 78 81 13 72 75 78 84 13
322 66 72 75 78 14 60 66 72 75 11
323 54 51 60 66 11 51 45 42 72 11
324 51 60 -66 72 11 45 42 72 66 11
325 45 42 72 75 11 45 51 -60 66 11
326 42 39 -36 75 15 42 45 51 54 11
327 42 45 51 60 11 42 72 -66 60 11
328 42 72 75 78 14 39 36 -75 72 16
329 39 36 75 78 16 39 42 45 51 11
330 39 42 72 66 11 39 42 -72 75 11
331 36 39 42 45 17 36 39 -42 72 17
332 36 75 72 66 14 36 75 -72 42 14
333 36 75 78 81 13 36 75 78 84 13
334 33 36 39 42 15 33 36 75 72 16
335 33 36 75 78 16 27 33 36 39 14
336 27 33 36 75 14 21 27 33 36 11
337 12 9 6 21 11 12 33 -27 21 11
338 12 33 36 39 14 12 33 36 75 14
339 9 6 21 27 11 9 12 -33 27 11
340 9 12 33 36 11 6 9 12 33 11
341 6 21 -27 33 11 0 6 9 12 11
342 0 6 21 27 11 90 105 -111 -114 18
343 78 87 -84 -99 18 84 75 -78 -81 19
344 78 72 -75 -36 18 42 66 -72 -75 18
345 45 60 -51 -54 18 45 72 -42 -39 18
346 33 75 -36 -39 18 12 27 -33 -36 18
347 0 6 -21 -9 18
348 %FLAG EXCLUDED_ATOMS_LIST
349 %FORMAT(10I8)
350 2 3 4 5 7 8 9 10 3 4
351 8 4 5 6 7 8 9 10 11 12
352 5 6 7 8 9 10 12 13 6 7
353 8 10 11 12 13 14 26 7 10 12
354 13 8 12 9 10 11 12 13 10 11
355 12 11 12 13 14 26 12 13 13 14
356 15 25 26 27 14 15 16 23 25 26
357 27 28 29 15 16 17 18 23 25 26
358 27 16 17 18 19 21 23 24 25 26
359 27 17 18 19 20 21 22 23 25 26
360 18 19 21 25 19 20 21 22 23 24
361 25 20 21 22 23 21 22 23 24 25
362 26 23 24 25 24 25 26 27 25 26
363 26 27 28 29 27 28 29 30 34 28
364 29 30 31 33 34 35 36 29 30 34
365 30 31 32 33 34 35 36 37 38 31
366 32 33 34 35 36 38 39 32 33 34
367 36 37 38 39 40 33 36 38 39 34
368 38 35 36 37 38 39 36 37 38 37
369 38 39 40 38 39 39 40 41 42 43
370 40 41 42 43 44 45 46 41 42 43
371 44 45 46 47 59 42 43 44 45 46
372 43 44 45 46 44 45 46 47 48 49
373 50 56 59 60 61 45 46 47 59 46
374 47 59 47 48 49 50 51 52 53 56
375 57 58 59 60 61 48 49 50 51 52
376 53 54 55 56 59 60 61 49 50 51
377 52 53 59 50 51 52 53 59 51 52
378 53 54 55 56 57 58 59 52 53 54
379 55 56 53 54 55 56 54 55 56 57
380 58 59 60 61 55 56 57 58 59 56
381 57 58 59 57 58 59 60 61 58 59
382 60 61 59 60 61 60 61 61 0
383 %FLAG HBOND_ACOEF
384 %FORMAT(5E16.8)
385
386 %FLAG HBOND_BCOEF
387 %FORMAT(5E16.8)
388
389 %FLAG HBCUT
390 %FORMAT(5E16.8)
391
392 %FLAG AMBER_ATOM_TYPE
393 %FORMAT(20a4)
394 oh ho ca ca ca ha ha ca ha ca ha ca cc ss ca ca ha ca oh ho
395 ca ha ca ha ca cd c o ca ca ca ha ha ca ha ca ha ca os c3
396 h1 h1 c3 h1 h1 n3 c3 h1 h1 c3 hc hc c3 hc hc c3 hc hc c3 h1
397 h1
398 %FLAG TREE_CHAIN_CLASSIFICATION
399 %FORMAT(20a4)
400 M E M M M E E B E S E M M S B S E S S E
401 B E B E S M M E M B S E E M E M E M M M
402 E E M E E M 3 E E 3 E E 3 E E B E E M E
403 E
404 %FLAG JOIN_ARRAY
405 %FORMAT(10I8)
406 0 0 0 0 0 0 0 0 0 0
407 0 0 0 0 0 0 0 0 0 0
408 0 0 0 0 0 0 0 0 0 0
409 0 0 0 0 0 0 0 0 0 0
410 0 0 0 0 0 0 0 0 0 0
411 0 0 0 0 0 0 0 0 0 0
412 0
413 %FLAG IROTAT
414 %FORMAT(10I8)
415 0 0 0 0 0 0 0 0 0 0
416 0 0 0 0 0 0 0 0 0 0
417 0 0 0 0 0 0 0 0 0 0
418 0 0 0 0 0 0 0 0 0 0
419 0 0 0 0 0 0 0 0 0 0
420 0 0 0 0 0 0 0 0 0 0
421 0
422 %FLAG RADIUS_SET
423 %FORMAT(1a80)
424 H(N)-modified Bondi radii (mbondi2)
425 %FLAG RADII
426 %FORMAT(5E16.8)
427 1.50000000E+00 1.20000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
428 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00
429 1.20000000E+00 1.70000000E+00 1.70000000E+00 1.80000000E+00 1.70000000E+00
430 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.20000000E+00
431 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00
432 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00
433 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00
434 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00
435 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00
436 1.55000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00
437 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00
438 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00
439 1.20000000E+00
440 %FLAG SCREEN
441 %FORMAT(5E16.8)
442 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
443 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01
444 8.50000000E-01 7.20000000E-01 7.20000000E-01 9.60000000E-01 7.20000000E-01
445 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
446 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01
447 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01
448 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
449 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01
450 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
451 7.90000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
452 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
453 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
454 8.50000000E-01