[gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / SinglePeptideFragments_EditconfTest_ProducesMatchingOutputStructureFile_7.xml
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8 Protein (first fragment of regressiontests/complex/aminoacids.gro)
9 252
10 2ALA N 1 4.381 1.790 -0.054
11 2ALA H1 2 4.480 1.778 -0.062
12 2ALA H2 3 4.338 1.700 -0.044
13 2ALA H3 4 4.346 1.835 -0.136
14 2ALA CA 5 4.350 1.875 0.067
15 2ALA HA 6 4.373 1.814 0.143
16 2ALA CB 7 4.439 2.006 0.073
17 2ALA HB1 8 4.415 2.059 0.154
18 2ALA HB2 9 4.536 1.980 0.077
19 2ALA HB3 10 4.423 2.061 -0.009
20 2ALA C 11 4.203 1.901 0.092
21 2ALA O 12 4.155 1.876 0.201
22 3CYS N 13 4.141 1.964 -0.013
23 3CYS H 14 4.193 1.988 -0.095
24 3CYS CA 15 4.000 1.996 -0.004
25 3CYS HA 16 3.973 1.955 0.083
26 3CYS CB 17 3.969 2.151 -0.004
27 3CYS HB1 18 4.009 2.190 -0.087
28 3CYS HB2 19 3.870 2.162 -0.007
29 3CYS SG 20 4.043 2.219 0.147
30 3CYS HG 21 4.026 2.317 0.151
31 3CYS C 22 3.930 1.933 -0.122
32 3CYS O 23 3.817 1.968 -0.155
33 4ASP N 24 4.000 1.846 -0.198
34 4ASP H 25 4.097 1.837 -0.175
35 4ASP CA 26 3.953 1.764 -0.309
36 4ASP HA 27 3.911 1.822 -0.379
37 4ASP CB 28 4.078 1.694 -0.374
38 4ASP HB1 29 4.050 1.636 -0.451
39 4ASP HB2 30 4.144 1.762 -0.406
40 4ASP CG 31 4.143 1.608 -0.268
41 4ASP OD1 32 4.122 1.485 -0.281
42 4ASP OD2 33 4.194 1.658 -0.163
43 4ASP C 34 3.841 1.669 -0.256
44 4ASP O 35 3.747 1.701 -0.182
45 5GLU N 36 3.841 1.542 -0.306
46 5GLU H 37 3.918 1.514 -0.364
47 5GLU CA 38 3.737 1.445 -0.281
48 5GLU HA 39 3.660 1.498 -0.246
49 5GLU CB 40 3.706 1.371 -0.417
50 5GLU HB1 41 3.785 1.314 -0.438
51 5GLU HB2 42 3.626 1.313 -0.401
52 5GLU CG 43 3.676 1.464 -0.545
53 5GLU HG1 44 3.762 1.501 -0.581
54 5GLU HG2 45 3.630 1.411 -0.616
55 5GLU CD 46 3.585 1.582 -0.509
56 5GLU OE1 47 3.634 1.696 -0.530
57 5GLU OE2 48 3.476 1.565 -0.451
58 5GLU C 49 3.785 1.339 -0.175
59 5GLU O 50 3.708 1.273 -0.105
60 6PHE N 51 3.921 1.320 -0.172
61 6PHE H 52 3.978 1.374 -0.234
62 6PHE CA 53 3.985 1.224 -0.082
63 6PHE HA 54 3.929 1.143 -0.066
64 6PHE CB 55 4.120 1.188 -0.145
65 6PHE HB1 56 4.172 1.271 -0.165
66 6PHE HB2 57 4.173 1.129 -0.083
67 6PHE CG 58 4.095 1.115 -0.272
68 6PHE CD1 59 4.122 1.169 -0.399
69 6PHE HD1 60 4.171 1.256 -0.406
70 6PHE CD2 61 4.030 0.986 -0.261
71 6PHE HD2 62 4.021 0.940 -0.173
72 6PHE CE1 63 4.082 1.105 -0.514
73 6PHE HE1 64 4.103 1.145 -0.603
74 6PHE CE2 65 3.980 0.927 -0.380
75 6PHE HE2 66 3.923 0.845 -0.375
76 6PHE CZ 67 4.012 0.985 -0.507
77 6PHE HZ 68 3.984 0.939 -0.591
78 6PHE C 69 4.006 1.297 0.045
79 6PHE O 70 3.966 1.260 0.156
80 7GLY N 71 4.063 1.415 0.028
81 7GLY H 72 4.114 1.433 -0.056
82 7GLY CA 73 4.052 1.522 0.132
83 7GLY HA1 74 4.061 1.480 0.222
84 7GLY HA2 75 4.126 1.587 0.118
85 7GLY C 76 3.921 1.596 0.127
86 7GLY O 77 3.921 1.716 0.153
87 8HIS N 78 3.802 1.536 0.109
88 8HIS H 79 3.807 1.437 0.094
89 8HIS CA 80 3.668 1.590 0.108
90 8HIS HA 81 3.666 1.637 0.020
91 8HIS CB 82 3.563 1.480 0.104
92 8HIS HB1 83 3.609 1.392 0.093
93 8HIS HB2 84 3.512 1.480 0.190
94 8HIS CG 85 3.466 1.498 -0.009
95 8HIS ND1 86 3.397 1.619 -0.015
96 8HIS CD2 87 3.443 1.426 -0.125
97 8HIS HD2 88 3.484 1.339 -0.151
98 8HIS CE1 89 3.330 1.612 -0.127
99 8HIS HE1 90 3.268 1.684 -0.159
100 8HIS NE2 91 3.354 1.497 -0.196
101 8HIS HE2 92 3.313 1.470 -0.283
102 8HIS C 93 3.642 1.696 0.221
103 8HIS O 94 3.652 1.677 0.347
104 9ILE N 95 3.597 1.818 0.175
105 9ILE H 96 3.604 1.836 0.077
106 9ILE CA 97 3.542 1.920 0.256
107 9ILE HA 98 3.548 1.868 0.341
108 9ILE CB 99 3.619 2.057 0.257
109 9ILE HB 100 3.579 2.123 0.320
110 9ILE CG1 101 3.610 2.126 0.115
111 9ILE HG11 102 3.683 2.091 0.057
112 9ILE HG12 103 3.522 2.105 0.074
113 9ILE CG2 104 3.766 2.024 0.303
114 9ILE HG21 105 3.820 2.108 0.305
115 9ILE HG22 106 3.764 1.983 0.394
116 9ILE HG23 107 3.807 1.960 0.238
117 9ILE CD 108 3.623 2.276 0.117
118 9ILE HD1 109 3.616 2.311 0.024
119 9ILE HD2 110 3.550 2.315 0.173
120 9ILE HD3 111 3.712 2.301 0.156
121 9ILE C 112 3.403 1.943 0.242
122 9ILE O 113 3.342 2.012 0.326
123 10LYS N 114 3.343 1.894 0.132
124 10LYS H 115 3.396 1.837 0.069
125 10LYS CA 116 3.206 1.921 0.104
126 10LYS HA 117 3.193 2.003 0.160
127 10LYS CB 118 3.182 1.951 -0.046
128 10LYS HB1 119 3.184 1.864 -0.095
129 10LYS HB2 120 3.091 1.991 -0.054
130 10LYS CG 121 3.279 2.045 -0.118
131 10LYS HG1 122 3.230 2.081 -0.198
132 10LYS HG2 123 3.299 2.120 -0.054
133 10LYS CD 124 3.415 1.987 -0.168
134 10LYS HD1 125 3.474 2.065 -0.189
135 10LYS HD2 126 3.454 1.935 -0.092
136 10LYS CE 127 3.414 1.893 -0.294
137 10LYS HE1 128 3.345 1.822 -0.282
138 10LYS HE2 129 3.393 1.947 -0.376
139 10LYS NZ 130 3.544 1.824 -0.319
140 10LYS HZ1 131 3.536 1.766 -0.400
141 10LYS HZ2 132 3.616 1.892 -0.333
142 10LYS HZ3 133 3.567 1.767 -0.240
143 10LYS C 134 3.110 1.809 0.151
144 10LYS O 135 2.989 1.821 0.172
145 11LEU N 136 3.172 1.691 0.176
146 11LEU H 137 3.250 1.665 0.119
147 11LEU CA 138 3.130 1.599 0.283
148 11LEU HA 139 3.048 1.629 0.332
149 11LEU CB 140 3.093 1.462 0.225
150 11LEU HB1 141 3.177 1.427 0.183
151 11LEU HB2 142 3.069 1.405 0.303
152 11LEU CG 143 2.979 1.445 0.120
153 11LEU HG 144 2.996 1.503 0.041
154 11LEU CD1 145 2.968 1.294 0.084
155 11LEU HD11 146 2.895 1.281 0.017
156 11LEU HD12 147 3.055 1.262 0.046
157 11LEU HD13 148 2.947 1.242 0.167
158 11LEU CD2 149 2.847 1.482 0.183
159 11LEU HD21 150 2.774 1.471 0.116
160 11LEU HD22 151 2.829 1.422 0.261
161 11LEU HD23 152 2.850 1.577 0.214
162 11LEU C 153 3.246 1.600 0.376
163 11LEU O 154 3.354 1.553 0.341
164 12MET N 155 3.230 1.658 0.499
165 12MET H 156 3.139 1.677 0.537
166 12MET CA 157 3.354 1.691 0.573
167 12MET HA 158 3.414 1.729 0.502
168 12MET CB 159 3.330 1.800 0.682
169 12MET HB1 160 3.297 1.882 0.635
170 12MET HB2 161 3.259 1.765 0.743
171 12MET CG 162 3.449 1.844 0.772
172 12MET HG1 163 3.412 1.921 0.825
173 12MET HG2 164 3.463 1.766 0.833
174 12MET SD 165 3.604 1.890 0.678
175 12MET CE 166 3.555 2.058 0.616
176 12MET HE1 167 3.630 2.097 0.562
177 12MET HE2 168 3.474 2.050 0.559
178 12MET HE3 169 3.535 2.118 0.694
179 12MET C 170 3.431 1.570 0.622
180 12MET O 171 3.391 1.494 0.713
181 13ASN N 172 3.548 1.544 0.568
182 13ASN H 173 3.576 1.601 0.491
183 13ASN CA 174 3.640 1.440 0.610
184 13ASN HA 175 3.596 1.374 0.671
185 13ASN CB 176 3.692 1.369 0.480
186 13ASN HB1 177 3.613 1.336 0.429
187 13ASN HB2 178 3.741 1.437 0.425
188 13ASN CG 179 3.787 1.249 0.499
189 13ASN OD1 180 3.840 1.224 0.606
190 13ASN ND2 181 3.830 1.179 0.391
191 13ASN HD21 182 3.800 1.205 0.299
192 13ASN HD22 183 3.892 1.101 0.403
193 13ASN C 184 3.749 1.510 0.686
194 13ASN O 185 3.812 1.601 0.627
195 14PRO N 186 3.789 1.482 0.806
196 14PRO CA 187 3.893 1.554 0.883
197 14PRO HA 188 3.876 1.652 0.876
198 14PRO CB 189 3.880 1.490 1.019
199 14PRO HB1 190 3.971 1.480 1.060
200 14PRO HB2 191 3.823 1.548 1.078
201 14PRO CG 192 3.816 1.355 1.006
202 14PRO HG1 193 3.884 1.284 0.987
203 14PRO HG2 194 3.764 1.331 1.088
204 14PRO CD 195 3.725 1.378 0.888
205 14PRO HD1 196 3.715 1.294 0.834
206 14PRO HD2 197 3.635 1.409 0.918
207 14PRO C 198 4.036 1.543 0.834
208 14PRO O 199 4.107 1.641 0.859
209 15GLN N 200 4.080 1.442 0.766
210 15GLN H 201 4.019 1.364 0.752
211 15GLN CA 202 4.220 1.436 0.707
212 15GLN HA 203 4.280 1.469 0.780
213 15GLN CB 204 4.260 1.294 0.673
214 15GLN HB1 205 4.359 1.291 0.663
215 15GLN HB2 206 4.232 1.235 0.749
216 15GLN CG 207 4.201 1.238 0.548
217 15GLN HG1 208 4.188 1.140 0.559
218 15GLN HG2 209 4.113 1.282 0.531
219 15GLN CD 210 4.294 1.264 0.431
220 15GLN OE1 211 4.415 1.289 0.444
221 15GLN NE2 212 4.234 1.280 0.308
222 15GLN HE21 213 4.135 1.274 0.300
223 15GLN HE22 214 4.290 1.297 0.227
224 15GLN C 215 4.242 1.530 0.588
225 15GLN O 216 4.159 1.541 0.498
226 16ARG N 217 4.350 1.614 0.586
227 16ARG H 218 4.416 1.603 0.661
228 16ARG CA 219 4.381 1.720 0.485
229 16ARG HA 220 4.299 1.728 0.428
230 16ARG CB 221 4.422 1.854 0.567
231 16ARG HB1 222 4.498 1.833 0.628
232 16ARG HB2 223 4.450 1.925 0.502
233 16ARG CG 224 4.303 1.912 0.654
234 16ARG HG1 225 4.260 1.834 0.700
235 16ARG HG2 226 4.344 1.973 0.722
236 16ARG CD 227 4.187 1.993 0.583
237 16ARG HD1 228 4.121 2.026 0.650
238 16ARG HD2 229 4.224 2.071 0.533
239 16ARG NE 230 4.115 1.905 0.486
240 16ARG HE 231 4.148 1.900 0.392
241 16ARG CZ 232 4.009 1.834 0.520
242 16ARG NH1 233 3.979 1.807 0.649
243 16ARG HH11 234 4.038 1.841 0.722
244 16ARG HH12 235 3.898 1.753 0.671
245 16ARG NH2 236 3.930 1.771 0.426
246 16ARG HH21 237 3.952 1.778 0.329
247 16ARG HH22 238 3.850 1.718 0.455
248 16ARG C 239 4.499 1.680 0.391
249 16ARG O 240 4.563 1.768 0.334
250 17SER N 241 4.528 1.550 0.376
251 17SER H 242 4.473 1.477 0.417
252 17SER CA 243 4.645 1.524 0.297
253 17SER HA 244 4.704 1.588 0.347
254 17SER CB 245 4.687 1.371 0.299
255 17SER HB1 246 4.621 1.315 0.250
256 17SER HB2 247 4.778 1.358 0.259
257 17SER OG 248 4.692 1.322 0.434
258 17SER HG 249 4.719 1.226 0.433
259 17SER C 250 4.636 1.560 0.145
260 17SER O1 251 4.538 1.568 0.078
261 17SER O2 252 4.746 1.536 0.069
262 8.05620 5.63710 7.44500
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