| blob | 536f8dc67734886b79e797914fd4a9ce2166ef21 |
1 TITLE
2 Protein (first fragment of regressiontests/complex/aminoacids.gro)
3 END
4 POSITION
5 2 ALA N 1 4.381000042 1.789999962 -0.054000001
6 2 ALA H1 2 4.480000019 1.777999997 -0.061999999
7 2 ALA H2 3 4.337999821 1.700000048 -0.044000000
8 2 ALA H3 4 4.346000195 1.835000038 -0.136000007
9 2 ALA CA 5 4.349999905 1.875000000 0.067000002
10 2 ALA HA 6 4.373000145 1.814000010 0.143000007
11 2 ALA CB 7 4.439000130 2.006000042 0.072999999
12 2 ALA HB1 8 4.414999962 2.059000015 0.153999999
13 2 ALA HB2 9 4.535999775 1.980000019 0.077000000
14 2 ALA HB3 10 4.422999859 2.061000109 -0.009000000
15 2 ALA C 11 4.203000069 1.901000023 0.092000000
16 2 ALA O 12 4.155000210 1.876000047 0.201000005
17 3 CYS N 13 4.140999794 1.963999987 -0.013000000
18 3 CYS H 14 4.192999840 1.988000035 -0.094999999
19 3 CYS CA 15 4.000000000 1.996000051 -0.004000000
20 3 CYS HA 16 3.973000050 1.955000043 0.082999997
21 3 CYS CB 17 3.969000101 2.151000023 -0.004000000
22 3 CYS HB1 18 4.008999825 2.190000057 -0.086999997
23 3 CYS HB2 19 3.869999886 2.161999941 -0.007000000
24 3 CYS SG 20 4.043000221 2.219000101 0.147000000
25 3 CYS HG 21 4.026000023 2.316999912 0.150999993
26 3 CYS C 22 3.930000067 1.932999969 -0.122000001
27 3 CYS O 23 3.816999912 1.968000054 -0.155000001
28 4 ASP N 24 4.000000000 1.845999956 -0.197999999
29 4 ASP H 25 4.097000122 1.837000012 -0.174999997
30 4 ASP CA 26 3.953000069 1.764000058 -0.308999985
31 4 ASP HA 27 3.911000013 1.822000027 -0.379000008
32 4 ASP CB 28 4.078000069 1.694000006 -0.374000013
33 4 ASP HB1 29 4.050000191 1.636000037 -0.451000005
34 4 ASP HB2 30 4.144000053 1.761999965 -0.405999988
35 4 ASP CG 31 4.143000126 1.608000040 -0.268000007
36 4 ASP OD1 32 4.122000217 1.485000014 -0.280999988
37 4 ASP OD2 33 4.193999767 1.657999992 -0.163000003
38 4 ASP C 34 3.841000080 1.669000030 -0.256000012
39 4 ASP O 35 3.746999979 1.700999975 -0.181999996
40 5 GLU N 36 3.841000080 1.542000055 -0.305999994
41 5 GLU H 37 3.917999983 1.514000058 -0.363999993
42 5 GLU CA 38 3.736999989 1.445000052 -0.280999988
43 5 GLU HA 39 3.660000086 1.498000026 -0.246000007
44 5 GLU CB 40 3.706000090 1.371000051 -0.416999996
45 5 GLU HB1 41 3.785000086 1.314000010 -0.437999994
46 5 GLU HB2 42 3.625999928 1.312999964 -0.400999993
47 5 GLU CG 43 3.676000118 1.463999987 -0.545000017
48 5 GLU HG1 44 3.762000084 1.501000047 -0.580999970
49 5 GLU HG2 45 3.630000114 1.411000013 -0.615999997
50 5 GLU CD 46 3.585000038 1.582000017 -0.509000003
51 5 GLU OE1 47 3.634000063 1.695999980 -0.529999971
52 5 GLU OE2 48 3.476000071 1.565000057 -0.451000005
53 5 GLU C 49 3.785000086 1.338999987 -0.174999997
54 5 GLU O 50 3.707999945 1.273000002 -0.104999997
55 6 PHE N 51 3.921000004 1.320000052 -0.172000006
56 6 PHE H 52 3.977999926 1.373999953 -0.233999997
57 6 PHE CA 53 3.984999895 1.223999977 -0.082000002
58 6 PHE HA 54 3.928999901 1.143000007 -0.066000000
59 6 PHE CB 55 4.119999886 1.187999964 -0.144999996
60 6 PHE HB1 56 4.171999931 1.271000028 -0.165000007
61 6 PHE HB2 57 4.172999859 1.128999949 -0.082999997
62 6 PHE CG 58 4.094999790 1.115000010 -0.272000015
63 6 PHE CD1 59 4.122000217 1.169000030 -0.398999989
64 6 PHE HD1 60 4.171000004 1.256000042 -0.405999988
65 6 PHE CD2 61 4.030000210 0.986000001 -0.261000007
66 6 PHE HD2 62 4.020999908 0.939999998 -0.172999993
67 6 PHE CE1 63 4.081999779 1.105000019 -0.513999999
68 6 PHE HE1 64 4.103000164 1.144999981 -0.602999985
69 6 PHE CE2 65 3.980000019 0.926999986 -0.379999995
70 6 PHE HE2 66 3.923000097 0.845000029 -0.375000000
71 6 PHE CZ 67 4.012000084 0.985000014 -0.507000029
72 6 PHE HZ 68 3.983999968 0.939000010 -0.591000021
73 6 PHE C 69 4.006000042 1.297000051 0.045000002
74 6 PHE O 70 3.966000080 1.259999990 0.156000003
75 7 GLY N 71 4.063000202 1.414999962 0.028000001
76 7 GLY H 72 4.113999844 1.432999969 -0.056000002
77 7 GLY CA 73 4.052000046 1.521999955 0.131999999
78 7 GLY HA1 74 4.060999870 1.480000019 0.222000003
79 7 GLY HA2 75 4.125999928 1.587000012 0.118000001
80 7 GLY C 76 3.921000004 1.595999956 0.127000004
81 7 GLY O 77 3.921000004 1.715999961 0.152999997
82 8 HIS N 78 3.802000046 1.536000013 0.108999997
83 8 HIS H 79 3.806999922 1.437000036 0.093999997
84 8 HIS CA 80 3.667999983 1.590000033 0.108000003
85 8 HIS HA 81 3.665999889 1.636999965 0.020000000
86 8 HIS CB 82 3.562999964 1.480000019 0.104000002
87 8 HIS HB1 83 3.608999968 1.391999960 0.093000002
88 8 HIS HB2 84 3.512000084 1.480000019 0.189999998
89 8 HIS CG 85 3.466000080 1.498000026 -0.009000000
90 8 HIS ND1 86 3.397000074 1.618999958 -0.015000000
91 8 HIS CD2 87 3.443000078 1.425999999 -0.125000000
92 8 HIS HD2 88 3.483999968 1.338999987 -0.150999993
93 8 HIS CE1 89 3.329999924 1.611999989 -0.127000004
94 8 HIS HE1 90 3.267999887 1.684000015 -0.158999994
95 8 HIS NE2 91 3.354000092 1.496999979 -0.195999995
96 8 HIS HE2 92 3.312999964 1.470000029 -0.282999992
97 8 HIS C 93 3.641999960 1.695999980 0.221000001
98 8 HIS O 94 3.651999950 1.677000046 0.347000003
99 9 ILE N 95 3.596999884 1.817999959 0.174999997
100 9 ILE H 96 3.604000092 1.835999966 0.077000000
101 9 ILE CA 97 3.542000055 1.919999957 0.256000012
102 9 ILE HA 98 3.548000097 1.868000031 0.340999991
103 9 ILE CB 99 3.618999958 2.056999922 0.256999999
104 9 ILE HB 100 3.578999996 2.122999907 0.319999993
105 9 ILE CG1 101 3.609999895 2.125999928 0.115000002
106 9 ILE HG11 102 3.683000088 2.091000080 0.057000000
107 9 ILE HG12 103 3.522000074 2.105000019 0.074000001
108 9 ILE CG2 104 3.766000032 2.023999929 0.303000003
109 9 ILE HG21 105 3.819999933 2.108000040 0.305000007
110 9 ILE HG22 106 3.763999939 1.983000040 0.393999994
111 9 ILE HG23 107 3.806999922 1.960000038 0.238000005
112 9 ILE CD 108 3.622999907 2.276000023 0.116999999
113 9 ILE HD1 109 3.615999937 2.311000109 0.024000000
114 9 ILE HD2 110 3.549999952 2.315000057 0.172999993
115 9 ILE HD3 111 3.711999893 2.301000118 0.156000003
116 9 ILE C 112 3.403000116 1.942999959 0.241999999
117 9 ILE O 113 3.342000008 2.012000084 0.326000005
118 10 LYS N 114 3.342999935 1.894000053 0.131999999
119 10 LYS H 115 3.395999908 1.837000012 0.068999998
120 10 LYS CA 116 3.206000090 1.921000004 0.104000002
121 10 LYS HA 117 3.193000078 2.003000021 0.159999996
122 10 LYS CB 118 3.181999922 1.950999975 -0.046000000
123 10 LYS HB1 119 3.184000015 1.863999963 -0.094999999
124 10 LYS HB2 120 3.091000080 1.991000056 -0.054000001
125 10 LYS CG 121 3.279000044 2.045000076 -0.118000001
126 10 LYS HG1 122 3.230000019 2.081000090 -0.197999999
127 10 LYS HG2 123 3.299000025 2.119999886 -0.054000001
128 10 LYS CD 124 3.414999962 1.986999989 -0.167999998
129 10 LYS HD1 125 3.473999977 2.065000057 -0.188999996
130 10 LYS HD2 126 3.453999996 1.934999943 -0.092000000
131 10 LYS CE 127 3.414000034 1.893000007 -0.294000000
132 10 LYS HE1 128 3.345000029 1.822000027 -0.282000005
133 10 LYS HE2 129 3.392999887 1.947000027 -0.375999987
134 10 LYS NZ 130 3.543999910 1.824000001 -0.319000006
135 10 LYS HZ1 131 3.536000013 1.766000032 -0.400000006
136 10 LYS HZ2 132 3.615999937 1.891999960 -0.333000004
137 10 LYS HZ3 133 3.566999912 1.766999960 -0.239999995
138 10 LYS C 134 3.109999895 1.809000015 0.150999993
139 10 LYS O 135 2.989000082 1.820999980 0.172000006
140 11 LEU N 136 3.171999931 1.690999985 0.175999999
141 11 LEU H 137 3.250000000 1.664999962 0.119000003
142 11 LEU CA 138 3.130000114 1.598999977 0.282999992
143 11 LEU HA 139 3.048000097 1.628999949 0.331999987
144 11 LEU CB 140 3.092999935 1.462000012 0.224999994
145 11 LEU HB1 141 3.177000046 1.427000046 0.182999998
146 11 LEU HB2 142 3.069000006 1.404999971 0.303000003
147 11 LEU CG 143 2.979000092 1.445000052 0.119999997
148 11 LEU HG 144 2.996000051 1.503000021 0.041000001
149 11 LEU CD1 145 2.967999935 1.294000030 0.083999999
150 11 LEU HD11 146 2.894999981 1.281000018 0.017000001
151 11 LEU HD12 147 3.055000067 1.261999965 0.046000000
152 11 LEU HD13 148 2.947000027 1.241999984 0.166999996
153 11 LEU CD2 149 2.846999884 1.481999993 0.182999998
154 11 LEU HD21 150 2.773999929 1.470999956 0.115999997
155 11 LEU HD22 151 2.828999996 1.422000051 0.261000007
156 11 LEU HD23 152 2.849999905 1.577000022 0.214000002
157 11 LEU C 153 3.246000051 1.600000024 0.375999987
158 11 LEU O 154 3.354000092 1.552999973 0.340999991
159 12 MET N 155 3.230000019 1.657999992 0.499000013
160 12 MET H 156 3.138999939 1.677000046 0.537000000
161 12 MET CA 157 3.354000092 1.690999985 0.573000014
162 12 MET HA 158 3.414000034 1.728999972 0.501999974
163 12 MET CB 159 3.329999924 1.799999952 0.681999981
164 12 MET HB1 160 3.296999931 1.881999969 0.634999990
165 12 MET HB2 161 3.259000063 1.764999986 0.742999971
166 12 MET CG 162 3.448999882 1.843999982 0.772000015
167 12 MET HG1 163 3.411999941 1.921000004 0.824999988
168 12 MET HG2 164 3.463000059 1.766000032 0.833000004
169 12 MET SD 165 3.604000092 1.889999986 0.677999973
170 12 MET CE 166 3.555000067 2.058000088 0.615999997
171 12 MET HE1 167 3.630000114 2.096999884 0.561999977
172 12 MET HE2 168 3.473999977 2.049999952 0.559000015
173 12 MET HE3 169 3.535000086 2.118000031 0.694000006
174 12 MET C 170 3.430999994 1.570000052 0.621999979
175 12 MET O 171 3.391000032 1.493999958 0.713000000
176 13 ASN N 172 3.548000097 1.544000030 0.568000019
177 13 ASN H 173 3.575999975 1.600999951 0.490999997
178 13 ASN CA 174 3.640000105 1.440000057 0.610000014
179 13 ASN HA 175 3.595999956 1.373999953 0.671000004
180 13 ASN CB 176 3.691999912 1.368999958 0.479999989
181 13 ASN HB1 177 3.612999916 1.335999966 0.428999990
182 13 ASN HB2 178 3.740999937 1.437000036 0.425000012
183 13 ASN CG 179 3.786999941 1.248999953 0.499000013
184 13 ASN OD1 180 3.839999914 1.223999977 0.606000006
185 13 ASN ND2 181 3.829999924 1.179000020 0.391000003
186 13 ASN HD21 182 3.799999952 1.205000043 0.298999995
187 13 ASN HD22 183 3.891999960 1.100999951 0.402999997
188 13 ASN C 184 3.749000072 1.509999990 0.685999990
189 13 ASN O 185 3.812000036 1.600999951 0.626999974
190 14 PRO N 186 3.789000034 1.481999993 0.805999994
191 14 PRO CA 187 3.892999887 1.554000020 0.883000016
192 14 PRO HA 188 3.875999928 1.651999950 0.875999987
193 14 PRO CB 189 3.880000114 1.490000010 1.019000053
194 14 PRO HB1 190 3.970999956 1.480000019 1.059999943
195 14 PRO HB2 191 3.822999954 1.547999978 1.077999949
196 14 PRO CG 192 3.815999985 1.355000019 1.006000042
197 14 PRO HG1 193 3.884000063 1.284000039 0.986999989
198 14 PRO HG2 194 3.763999939 1.330999970 1.088000059
199 14 PRO CD 195 3.724999905 1.378000021 0.888000011
200 14 PRO HD1 196 3.714999914 1.294000030 0.833999991
201 14 PRO HD2 197 3.634999990 1.409000039 0.917999983
202 14 PRO C 198 4.035999775 1.542999983 0.833999991
203 14 PRO O 199 4.106999874 1.641000032 0.859000027
204 15 GLN N 200 4.079999924 1.442000031 0.765999973
205 15 GLN H 201 4.019000053 1.363999963 0.751999974
206 15 GLN CA 202 4.219999790 1.435999990 0.707000017
207 15 GLN HA 203 4.280000210 1.468999982 0.779999971
208 15 GLN CB 204 4.260000229 1.294000030 0.672999978
209 15 GLN HB1 205 4.359000206 1.291000009 0.662999988
210 15 GLN HB2 206 4.231999874 1.235000014 0.749000013
211 15 GLN CG 207 4.201000214 1.238000035 0.547999978
212 15 GLN HG1 208 4.188000202 1.139999986 0.559000015
213 15 GLN HG2 209 4.112999916 1.281999946 0.531000018
214 15 GLN CD 210 4.294000149 1.264000058 0.430999994
215 15 GLN OE1 211 4.414999962 1.289000034 0.444000006
216 15 GLN NE2 212 4.234000206 1.279999971 0.307999998
217 15 GLN HE21 213 4.135000229 1.274000049 0.300000012
218 15 GLN HE22 214 4.289999962 1.297000051 0.226999998
219 15 GLN C 215 4.242000103 1.529999971 0.588000000
220 15 GLN O 216 4.158999920 1.541000009 0.497999996
221 16 ARG N 217 4.349999905 1.613999963 0.586000025
222 16 ARG H 218 4.415999889 1.603000045 0.661000013
223 16 ARG CA 219 4.381000042 1.720000029 0.485000014
224 16 ARG HA 220 4.298999786 1.728000045 0.428000003
225 16 ARG CB 221 4.421999931 1.853999972 0.566999972
226 16 ARG HB1 222 4.498000145 1.832999945 0.628000021
227 16 ARG HB2 223 4.449999809 1.924999952 0.501999974
228 16 ARG CG 224 4.302999973 1.911999941 0.653999984
229 16 ARG HG1 225 4.260000229 1.833999991 0.699999988
230 16 ARG HG2 226 4.343999863 1.973000050 0.722000003
231 16 ARG CD 227 4.186999798 1.993000031 0.583000004
232 16 ARG HD1 228 4.120999813 2.026000023 0.649999976
233 16 ARG HD2 229 4.223999977 2.071000099 0.532999992
234 16 ARG NE 230 4.114999771 1.904999971 0.486000001
235 16 ARG HE 231 4.147999763 1.899999976 0.391999990
236 16 ARG CZ 232 4.008999825 1.833999991 0.519999981
237 16 ARG NH1 233 3.979000092 1.807000041 0.648999989
238 16 ARG HH11 234 4.038000107 1.840999961 0.722000003
239 16 ARG HH12 235 3.898000002 1.753000021 0.671000004
240 16 ARG NH2 236 3.930000067 1.771000028 0.425999999
241 16 ARG HH21 237 3.951999903 1.777999997 0.328999996
242 16 ARG HH22 238 3.849999905 1.718000054 0.455000013
243 16 ARG C 239 4.499000072 1.679999948 0.391000003
244 16 ARG O 240 4.563000202 1.768000007 0.333999991
245 17 SER N 241 4.527999878 1.549999952 0.375999987
246 17 SER H 242 4.473000050 1.476999998 0.416999996
247 17 SER CA 243 4.644999981 1.524000049 0.296999991
248 17 SER HA 244 4.703999996 1.588000059 0.347000003
249 17 SER CB 245 4.686999798 1.371000051 0.298999995
250 17 SER HB1 246 4.620999813 1.315000057 0.250000000
251 17 SER HB2 247 4.777999878 1.358000040 0.259000003
252 17 SER OG 248 4.691999912 1.322000027 0.433999985
253 17 SER HG 249 4.718999863 1.225999951 0.432999998
254 17 SER C 250 4.636000156 1.559999943 0.144999996
255 17 SER O1 251 4.538000107 1.567999959 0.078000002
256 17 SER O2 252 4.745999813 1.536000013 0.068999998
257 END
258 BOX
259 8.056200027 5.637100220 7.445000172
260 END