[gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / SinglePeptideFragments_EditconfTest_ProducesMatchingOutputStructureFile_2.xml
| blob | 3f0cfb4a3ba45ee4479e2b861fb8adbfa19313c8 |
1 <?xml version="1.0"?>
2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
3 <ReferenceData>
4 <String Name="Output file type">g96</String>
5 <OutputFiles Name="Files">
6 <File Name="-o">
7 <String Name="Contents"><![CDATA[
8 TITLE
9 Protein (first fragment of regressiontests/complex/aminoacids.gro)
10 END
11 POSITION
12 2 ALA N 1 4.381000042 1.789999962 -0.054000001
13 2 ALA H1 2 4.480000019 1.778499961 -0.062199999
14 2 ALA H2 3 4.337699890 1.700399995 -0.043800000
15 2 ALA H3 4 4.345799923 1.834900022 -0.136199996
16 2 ALA CA 5 4.349999905 1.875000000 0.067000002
17 2 ALA HA 6 4.372799873 1.814200044 0.143000007
18 2 ALA CB 7 4.439000130 2.006000042 0.072999999
19 2 ALA HB1 8 4.414999962 2.058900118 0.154400006
20 2 ALA HB2 9 4.535600185 1.980499983 0.077000000
21 2 ALA HB3 10 4.422500134 2.061300039 -0.008700000
22 2 ALA C 11 4.203000069 1.901000023 0.092000000
23 2 ALA O 12 4.155000210 1.876000047 0.201000005
24 3 CYS N 13 4.140999794 1.963999987 -0.013000000
25 3 CYS H 14 4.192800045 1.987699986 -0.095200002
26 3 CYS CA 15 4.000000000 1.996000051 -0.004000000
27 3 CYS HA 16 3.972599983 1.954900026 0.082999997
28 3 CYS CB 17 3.969000101 2.151000023 -0.004000000
29 3 CYS HB1 18 4.008800030 2.189599991 -0.087200001
30 3 CYS HB2 19 3.869600058 2.161799908 -0.006500000
31 3 CYS SG 20 4.043000221 2.219000101 0.147000000
32 3 CYS HG 21 4.025700092 2.317399979 0.151199996
33 3 CYS C 22 3.930000067 1.932999969 -0.122000001
34 3 CYS O 23 3.816999912 1.968000054 -0.155000001
35 4 ASP N 24 4.000000000 1.845999956 -0.197999999
36 4 ASP H 25 4.096899986 1.836599946 -0.175099999
37 4 ASP CA 26 3.953000069 1.764000058 -0.308999985
38 4 ASP HA 27 3.910900116 1.822299957 -0.378500015
39 4 ASP CB 28 4.078000069 1.694000006 -0.374000013
40 4 ASP HB1 29 4.050099850 1.636100054 -0.450599998
41 4 ASP HB2 30 4.143899918 1.762099981 -0.405900002
42 4 ASP CG 31 4.143000126 1.608000040 -0.268000007
43 4 ASP OD1 32 4.122000217 1.485000014 -0.280999988
44 4 ASP OD2 33 4.193999767 1.657999992 -0.163000003
45 4 ASP C 34 3.841000080 1.669000030 -0.256000012
46 4 ASP O 35 3.746999979 1.700999975 -0.181999996
47 5 GLU N 36 3.841000080 1.542000055 -0.305999994
48 5 GLU H 37 3.917900085 1.514400005 -0.363599986
49 5 GLU CA 38 3.736999989 1.445000052 -0.280999988
50 5 GLU HA 39 3.659800053 1.498000026 -0.245900005
51 5 GLU CB 40 3.706000090 1.371000051 -0.416999996
52 5 GLU HB1 41 3.785200119 1.313699961 -0.438100010
53 5 GLU HB2 42 3.626100063 1.312899947 -0.401400000
54 5 GLU CG 43 3.676000118 1.463999987 -0.545000017
55 5 GLU HG1 44 3.761600018 1.501099944 -0.581099987
56 5 GLU HG2 45 3.630300045 1.410599947 -0.616100013
57 5 GLU CD 46 3.585000038 1.582000017 -0.509000003
58 5 GLU OE1 47 3.634000063 1.695999980 -0.529999971
59 5 GLU OE2 48 3.476000071 1.565000057 -0.451000005
60 5 GLU C 49 3.785000086 1.338999987 -0.174999997
61 5 GLU O 50 3.707999945 1.273000002 -0.104999997
62 6 PHE N 51 3.921000004 1.320000052 -0.172000006
63 6 PHE H 52 3.978499889 1.373800039 -0.233700007
64 6 PHE CA 53 3.984999895 1.223999977 -0.082000002
65 6 PHE HA 54 3.928800106 1.142799973 -0.066100001
66 6 PHE CB 55 4.119999886 1.187999964 -0.144999996
67 6 PHE HB1 56 4.172299862 1.270900011 -0.164700001
68 6 PHE HB2 57 4.172500134 1.129299998 -0.083400004
69 6 PHE CG 58 4.094999790 1.115000010 -0.272000015
70 6 PHE CD1 59 4.122000217 1.169000030 -0.398999989
71 6 PHE HD1 60 4.171299934 1.255699992 -0.405900002
72 6 PHE CD2 61 4.030000210 0.986000001 -0.261000007
73 6 PHE HD2 62 4.020699978 0.940100014 -0.172600001
74 6 PHE CE1 63 4.081999779 1.105000019 -0.513999999
75 6 PHE HE1 64 4.103400230 1.144999981 -0.603100002
76 6 PHE CE2 65 3.980000019 0.926999986 -0.379999995
77 6 PHE HE2 66 3.922600031 0.845200002 -0.375200003
78 6 PHE CZ 67 4.012000084 0.985000014 -0.507000029
79 6 PHE HZ 68 3.983799934 0.938899994 -0.591199994
80 6 PHE C 69 4.006000042 1.297000051 0.045000002
81 6 PHE O 70 3.966000080 1.259999990 0.156000003
82 7 GLY N 71 4.063000202 1.414999962 0.028000001
83 7 GLY H 72 4.114399910 1.433099985 -0.055900000
84 7 GLY CA 73 4.052000046 1.521999955 0.131999999
85 7 GLY HA1 74 4.061399937 1.479599953 0.222100005
86 7 GLY HA2 75 4.126299858 1.587399960 0.118000001
87 7 GLY C 76 3.921000004 1.595999956 0.127000004
88 7 GLY O 77 3.921000004 1.715999961 0.152999997
89 8 HIS N 78 3.802000046 1.536000013 0.108999997
90 8 HIS H 79 3.807100058 1.437299967 0.093699999
91 8 HIS CA 80 3.667999983 1.590000033 0.108000003
92 8 HIS HA 81 3.665600061 1.636600018 0.019600000
93 8 HIS CB 82 3.562999964 1.480000019 0.104000002
94 8 HIS HB1 83 3.608599901 1.391700029 0.092799999
95 8 HIS HB2 84 3.511899948 1.480499983 0.189999998
96 8 HIS CG 85 3.466000080 1.498000026 -0.009000000
97 8 HIS ND1 86 3.397000074 1.618999958 -0.015000000
98 8 HIS CD2 87 3.443000078 1.425999999 -0.125000000
99 8 HIS HD2 88 3.484400034 1.338700056 -0.150700003
100 8 HIS CE1 89 3.329999924 1.611999989 -0.127000004
101 8 HIS HE1 90 3.267699957 1.683500051 -0.158700004
102 8 HIS NE2 91 3.354000092 1.496999979 -0.195999995
103 8 HIS HE2 92 3.312999964 1.470499992 -0.283199996
104 8 HIS C 93 3.641999960 1.695999980 0.221000001
105 8 HIS O 94 3.651999950 1.677000046 0.347000003
106 9 ILE N 95 3.596999884 1.817999959 0.174999997
107 9 ILE H 96 3.603800058 1.835700035 0.076800004
108 9 ILE CA 97 3.542000055 1.919999957 0.256000012
109 9 ILE HA 98 3.548300028 1.867599964 0.340900004
110 9 ILE CB 99 3.618999958 2.056999922 0.256999999
111 9 ILE HB 100 3.579099894 2.123100042 0.320499986
112 9 ILE CG1 101 3.609999895 2.125999928 0.115000002
113 9 ILE HG11 102 3.683300018 2.091000080 0.056600001
114 9 ILE HG12 103 3.521500111 2.104799986 0.073600002
115 9 ILE CG2 104 3.766000032 2.023999929 0.303000003
116 9 ILE HG21 105 3.819900036 2.108200073 0.305400014
117 9 ILE HG22 106 3.763999939 1.983100057 0.394199997
118 9 ILE HG23 107 3.807499886 1.959800005 0.238499999
119 9 ILE CD 108 3.622999907 2.276000023 0.116999999
120 9 ILE HD1 109 3.616199970 2.311300039 0.023700001
121 9 ILE HD2 110 3.549799919 2.315099955 0.172800004
122 9 ILE HD3 111 3.711600065 2.301300049 0.155800000
123 9 ILE C 112 3.403000116 1.942999959 0.241999999
124 9 ILE O 113 3.342000008 2.012000084 0.326000005
125 10 LYS N 114 3.342999935 1.894000053 0.131999999
126 10 LYS H 115 3.395699978 1.837399960 0.068599999
127 10 LYS CA 116 3.206000090 1.921000004 0.104000002
128 10 LYS HA 117 3.193300009 2.002700090 0.160200000
129 10 LYS CB 118 3.181999922 1.950999975 -0.046000000
130 10 LYS HB1 119 3.184400082 1.863800049 -0.094800003
131 10 LYS HB2 120 3.090899944 1.991299987 -0.054299999
132 10 LYS CG 121 3.279000044 2.045000076 -0.118000001
133 10 LYS HG1 122 3.230299950 2.081199884 -0.197500005
134 10 LYS HG2 123 3.299299955 2.119600058 -0.054499999
135 10 LYS CD 124 3.414999962 1.986999989 -0.167999998
136 10 LYS HD1 125 3.474100113 2.064899921 -0.189199999
137 10 LYS HD2 126 3.454400063 1.934999943 -0.092200004
138 10 LYS CE 127 3.414000034 1.893000007 -0.294000000
139 10 LYS HE1 128 3.344599962 1.821900010 -0.282099992
140 10 LYS HE2 129 3.392899990 1.946799994 -0.375600010
141 10 LYS NZ 130 3.543999910 1.824000001 -0.319000006
142 10 LYS HZ1 131 3.536000013 1.766199946 -0.400200009
143 10 LYS HZ2 132 3.615700006 1.892199993 -0.333499998
144 10 LYS HZ3 133 3.567399979 1.767300010 -0.239999995
145 10 LYS C 134 3.109999895 1.809000015 0.150999993
146 10 LYS O 135 2.989000082 1.820999980 0.172000006
147 11 LEU N 136 3.171999931 1.690999985 0.175999999
148 11 LEU H 137 3.250000000 1.665199995 0.119000003
149 11 LEU CA 138 3.130000114 1.598999977 0.282999992
150 11 LEU HA 139 3.048000097 1.628800035 0.331800014
151 11 LEU CB 140 3.092999935 1.462000012 0.224999994
152 11 LEU HB1 141 3.176500082 1.426800013 0.182799995
153 11 LEU HB2 142 3.068700075 1.404899955 0.303400010
154 11 LEU CG 143 2.979000092 1.445000052 0.119999997
155 11 LEU HG 144 2.996400118 1.503299952 0.040700000
156 11 LEU CD1 145 2.967999935 1.294000030 0.083999999
157 11 LEU HD11 146 2.895299911 1.281000018 0.016600000
158 11 LEU HD12 147 3.054899931 1.262400031 0.045800000
159 11 LEU HD13 148 2.946799994 1.241500020 0.166500002
160 11 LEU CD2 149 2.846999884 1.481999993 0.182999998
161 11 LEU HD21 150 2.773799896 1.471099973 0.115800001
162 11 LEU HD22 151 2.829499960 1.422299981 0.261299998
163 11 LEU HD23 152 2.850199938 1.577100039 0.213699996
164 11 LEU C 153 3.246000051 1.600000024 0.375999987
165 11 LEU O 154 3.354000092 1.552999973 0.340999991
166 12 MET N 155 3.230000019 1.657999992 0.499000013
167 12 MET H 156 3.139400005 1.677099943 0.536899984
168 12 MET CA 157 3.354000092 1.690999985 0.573000014
169 12 MET HA 158 3.413700104 1.728899956 0.502300024
170 12 MET CB 159 3.329999924 1.799999952 0.681999981
171 12 MET HB1 160 3.297100067 1.881899953 0.634999990
172 12 MET HB2 161 3.258500099 1.765499949 0.742900014
173 12 MET CG 162 3.448999882 1.843999982 0.772000015
174 12 MET HG1 163 3.412400007 1.920799971 0.824500024
175 12 MET HG2 164 3.463399887 1.765900016 0.832799971
176 12 MET SD 165 3.604000092 1.889999986 0.677999973
177 12 MET CE 166 3.555000067 2.058000088 0.615999997
178 12 MET HE1 167 3.629899979 2.096800089 0.562300026
179 12 MET HE2 168 3.473500013 2.049900055 0.558600008
180 12 MET HE3 169 3.535300016 2.117799997 0.693700016
181 12 MET C 170 3.430999994 1.570000052 0.621999979
182 12 MET O 171 3.391000032 1.493999958 0.713000000
183 13 ASN N 172 3.548000097 1.544000030 0.568000019
184 13 ASN H 173 3.576200008 1.601099968 0.490900010
185 13 ASN CA 174 3.640000105 1.440000057 0.610000014
186 13 ASN HA 175 3.595999956 1.374300003 0.671199977
187 13 ASN CB 176 3.691999912 1.368999958 0.479999989
188 13 ASN HB1 177 3.612600088 1.335899949 0.428999990
189 13 ASN HB2 178 3.740900040 1.436900020 0.425199986
190 13 ASN CG 179 3.786999941 1.248999953 0.499000013
191 13 ASN OD1 180 3.839999914 1.223999977 0.606000006
192 13 ASN ND2 181 3.829999924 1.179000020 0.391000003
193 13 ASN HD21 182 3.800100088 1.205199957 0.299299985
194 13 ASN HD22 183 3.891599894 1.101199985 0.403200001
195 13 ASN C 184 3.749000072 1.509999990 0.685999990
196 13 ASN O 185 3.812000036 1.600999951 0.626999974
197 14 PRO N 186 3.789000034 1.481999993 0.805999994
198 14 PRO CA 187 3.892999887 1.554000020 0.883000016
199 14 PRO HA 188 3.875600100 1.652300000 0.876299977
200 14 PRO CB 189 3.880000114 1.490000010 1.019000053
201 14 PRO HB1 190 3.970700026 1.479699969 1.059800029
202 14 PRO HB2 191 3.823400021 1.547799945 1.077800035
203 14 PRO CG 192 3.815999985 1.355000019 1.006000042
204 14 PRO HG1 193 3.883800030 1.284000039 0.987100005
205 14 PRO HG2 194 3.764499903 1.330800056 1.088199973
206 14 PRO CD 195 3.724999905 1.378000021 0.888000011
207 14 PRO HD1 196 3.714699984 1.294199944 0.834399998
208 14 PRO HD2 197 3.634999990 1.409399986 0.918299973
209 14 PRO C 198 4.035999775 1.542999983 0.833999991
210 14 PRO O 199 4.106999874 1.641000032 0.859000027
211 15 GLN N 200 4.079999924 1.442000031 0.765999973
212 15 GLN H 201 4.018899918 1.364099979 0.751600027
213 15 GLN CA 202 4.219999790 1.435999990 0.707000017
214 15 GLN HA 203 4.280399799 1.468500018 0.779799998
215 15 GLN CB 204 4.260000229 1.294000030 0.672999978
216 15 GLN HB1 205 4.359499931 1.291000009 0.663299978
217 15 GLN HB2 206 4.232100010 1.234699965 0.748600006
218 15 GLN CG 207 4.201000214 1.238000035 0.547999978
219 15 GLN HG1 208 4.187900066 1.139500022 0.559400022
220 15 GLN HG2 209 4.112599850 1.281700015 0.531199992
221 15 GLN CD 210 4.294000149 1.264000058 0.430999994
222 15 GLN OE1 211 4.414999962 1.289000034 0.444000006
223 15 GLN NE2 212 4.234000206 1.279999971 0.307999998
224 15 GLN HE21 213 4.134500027 1.274199963 0.299800009
225 15 GLN HE22 214 4.289899826 1.297399998 0.226999998
226 15 GLN C 215 4.242000103 1.529999971 0.588000000
227 15 GLN O 216 4.158999920 1.541000009 0.497999996
228 16 ARG N 217 4.349999905 1.613999963 0.586000025
229 16 ARG H 218 4.415800095 1.603299975 0.660600007
230 16 ARG CA 219 4.381000042 1.720000029 0.485000014
231 16 ARG HA 220 4.299099922 1.727699995 0.428099990
232 16 ARG CB 221 4.421999931 1.853999972 0.566999972
233 16 ARG HB1 222 4.497900009 1.832800031 0.628499985
234 16 ARG HB2 223 4.450300217 1.924700022 0.502200007
235 16 ARG CG 224 4.302999973 1.911999941 0.653999984
236 16 ARG HG1 225 4.260200024 1.834400058 0.700200021
237 16 ARG HG2 226 4.343699932 1.973000050 0.722000003
238 16 ARG CD 227 4.186999798 1.993000031 0.583000004
239 16 ARG HD1 228 4.120800018 2.025700092 0.650399983
240 16 ARG HD2 229 4.224400043 2.070800066 0.532599986
241 16 ARG NE 230 4.114999771 1.904999971 0.486000001
242 16 ARG HE 231 4.148300171 1.899700046 0.391900003
243 16 ARG CZ 232 4.008999825 1.833999991 0.519999981
244 16 ARG NH1 233 3.979000092 1.807000041 0.648999989
245 16 ARG HH11 234 4.037899971 1.841099977 0.722199976
246 16 ARG HH12 235 3.897900105 1.752900004 0.671199977
247 16 ARG NH2 236 3.930000067 1.771000028 0.425999999
248 16 ARG HH21 237 3.952399969 1.778399944 0.328799993
249 16 ARG HH22 238 3.850399971 1.718000054 0.455100000
250 16 ARG C 239 4.499000072 1.679999948 0.391000003
251 16 ARG O 240 4.563000202 1.768000007 0.333999991
252 17 SER N 241 4.527999878 1.549999952 0.375999987
253 17 SER H 242 4.472700119 1.477200031 0.416500002
254 17 SER CA 243 4.644999981 1.524000049 0.296999991
255 17 SER HA 244 4.703800201 1.587700009 0.346700013
256 17 SER CB 245 4.686999798 1.371000051 0.298999995
257 17 SER HB1 246 4.620800018 1.314599991 0.249599993
258 17 SER HB2 247 4.777900219 1.357900023 0.259499997
259 17 SER OG 248 4.691999912 1.322000027 0.433999985
260 17 SER HG 249 4.718599796 1.225600004 0.433499992
261 17 SER C 250 4.636000156 1.559999943 0.144999996
262 17 SER O1 251 4.538000107 1.567999959 0.078000002
263 17 SER O2 252 4.746300220 1.535799980 0.069200002
264 END
265 BOX
266 8.056200027 5.637100220 7.445000172
267 END
268 ]]></String>
269 </File>
270 </OutputFiles>
271 </ReferenceData>