| blob | 088f80d8911ff7e13f93afeaf7ab88da48373f41 |
1 TITLE Protein (fourth fragment of regressiontests/complex/aminoacids.gro)
2 REMARK THIS IS A SIMULATION BOX
3 CRYST1 80.562 56.371 74.450 90.00 90.00 90.00 P 1 1
4 MODEL 1
5 ATOM 1 N LYS 50 66.050 23.760 0.860 1.00 0.00
6 ATOM 2 H1 LYS 50 66.515 24.212 1.621 1.00 0.00
7 ATOM 3 H2 LYS 50 66.554 22.935 0.603 1.00 0.00
8 ATOM 4 H3 LYS 50 66.009 24.382 0.078 1.00 0.00
9 ATOM 5 CA LYS 50 64.710 23.400 1.260 1.00 0.00
10 ATOM 6 HA LYS 50 64.810 22.785 2.042 1.00 0.00
11 ATOM 7 CB LYS 50 63.840 24.640 1.720 1.00 0.00
12 ATOM 8 HB1 LYS 50 63.834 25.321 0.987 1.00 0.00
13 ATOM 9 HB2 LYS 50 62.905 24.332 1.897 1.00 0.00
14 ATOM 10 CG LYS 50 64.410 25.310 3.030 1.00 0.00
15 ATOM 11 HG1 LYS 50 64.306 24.664 3.787 1.00 0.00
16 ATOM 12 HG2 LYS 50 65.381 25.504 2.889 1.00 0.00
17 ATOM 13 CD LYS 50 63.770 26.610 3.480 1.00 0.00
18 ATOM 14 HD1 LYS 50 64.471 27.075 4.021 1.00 0.00
19 ATOM 15 HD2 LYS 50 63.601 27.125 2.640 1.00 0.00
20 ATOM 16 CE LYS 50 62.490 26.730 4.290 1.00 0.00
21 ATOM 17 HE1 LYS 50 62.559 26.151 5.102 1.00 0.00
22 ATOM 18 HE2 LYS 50 62.365 27.682 4.569 1.00 0.00
23 ATOM 19 NZ LYS 50 61.290 26.310 3.520 1.00 0.00
24 ATOM 20 HZ1 LYS 50 60.476 26.406 4.093 1.00 0.00
25 ATOM 21 HZ2 LYS 50 61.196 26.886 2.708 1.00 0.00
26 ATOM 22 HZ3 LYS 50 61.390 25.355 3.241 1.00 0.00
27 ATOM 23 C LYS 50 64.090 22.720 0.030 1.00 0.00
28 ATOM 24 O LYS 50 64.600 22.870 -1.070 1.00 0.00
29 ATOM 25 N SER 51 62.910 22.080 0.070 1.00 0.00
30 ATOM 26 H SER 51 62.521 21.816 0.953 1.00 0.00
31 ATOM 27 CA SER 51 62.200 21.770 -1.140 1.00 0.00
32 ATOM 28 HA SER 51 62.982 21.443 -1.671 1.00 0.00
33 ATOM 29 CB SER 51 61.100 20.710 -0.980 1.00 0.00
34 ATOM 30 HB1 SER 51 60.716 20.500 -1.879 1.00 0.00
35 ATOM 31 HB2 SER 51 61.499 19.882 -0.586 1.00 0.00
36 ATOM 32 OG SER 51 59.980 21.090 -0.120 1.00 0.00
37 ATOM 33 HG SER 51 59.321 20.339 -0.080 1.00 0.00
38 ATOM 34 C SER 51 61.440 23.000 -1.730 1.00 0.00
39 ATOM 35 O SER 51 61.210 23.200 -2.920 1.00 0.00
40 ATOM 36 N GLY 52 61.090 23.920 -0.790 1.00 0.00
41 ATOM 37 H GLY 52 61.278 23.740 0.176 1.00 0.00
42 ATOM 38 CA GLY 52 60.430 25.190 -1.190 1.00 0.00
43 ATOM 39 HA1 GLY 52 61.108 25.915 -1.311 1.00 0.00
44 ATOM 40 HA2 GLY 52 59.917 25.067 -2.040 1.00 0.00
45 ATOM 41 C GLY 52 59.510 25.510 -0.060 1.00 0.00
46 ATOM 42 O GLY 52 60.020 25.570 1.060 1.00 0.00
47 ATOM 43 N TYR 53 58.220 25.580 -0.180 1.00 0.00
48 ATOM 44 H TYR 53 57.817 25.584 -1.095 1.00 0.00
49 ATOM 45 CA TYR 53 57.380 25.650 0.930 1.00 0.00
50 ATOM 46 HA TYR 53 57.899 26.245 1.543 1.00 0.00
51 ATOM 47 CB TYR 53 55.950 26.140 0.490 1.00 0.00
52 ATOM 48 HB1 TYR 53 55.665 25.733 -0.378 1.00 0.00
53 ATOM 49 HB2 TYR 53 55.259 25.955 1.188 1.00 0.00
54 ATOM 50 CG TYR 53 56.020 27.540 0.310 1.00 0.00
55 ATOM 51 CD1 TYR 53 56.800 28.140 -0.670 1.00 0.00
56 ATOM 52 HD1 TYR 53 57.337 27.572 -1.294 1.00 0.00
57 ATOM 53 CD2 TYR 53 55.370 28.360 1.260 1.00 0.00
58 ATOM 54 HD2 TYR 53 54.851 27.957 2.014 1.00 0.00
59 ATOM 55 CE1 TYR 53 56.840 29.540 -0.790 1.00 0.00
60 ATOM 56 HE1 TYR 53 57.322 29.951 -1.564 1.00 0.00
61 ATOM 57 CE2 TYR 53 55.470 29.770 1.120 1.00 0.00
62 ATOM 58 HE2 TYR 53 54.968 30.350 1.762 1.00 0.00
63 ATOM 59 CZ TYR 53 56.220 30.370 0.150 1.00 0.00
64 ATOM 60 OH TYR 53 56.360 31.760 0.090 1.00 0.00
65 ATOM 61 HH TYR 53 55.848 32.179 0.840 1.00 0.00
66 ATOM 62 C TYR 53 57.080 24.210 1.430 1.00 0.00
67 ATOM 63 O TYR 53 56.010 23.620 1.130 1.00 0.00
68 ATOM 64 N ASP 54 57.980 23.720 2.320 1.00 0.00
69 ATOM 65 H ASP 54 58.615 24.348 2.770 1.00 0.00
70 ATOM 66 CA ASP 54 58.040 22.320 2.630 1.00 0.00
71 ATOM 67 HA ASP 54 58.132 21.881 1.736 1.00 0.00
72 ATOM 68 CB ASP 54 59.260 22.090 3.530 1.00 0.00
73 ATOM 69 HB1 ASP 54 59.097 22.437 4.454 1.00 0.00
74 ATOM 70 HB2 ASP 54 59.497 21.120 3.575 1.00 0.00
75 ATOM 71 CG ASP 54 60.370 22.780 3.000 1.00 0.00
76 ATOM 72 OD1 ASP 54 60.690 23.920 3.530 1.00 0.00
77 ATOM 73 OD2 ASP 54 61.010 22.280 2.050 1.00 0.00
78 ATOM 74 C ASP 54 56.760 21.720 3.200 1.00 0.00
79 ATOM 75 O ASP 54 56.400 20.580 2.900 1.00 0.00
80 ATOM 76 N ALA 55 56.050 22.530 4.050 1.00 0.00
81 ATOM 77 H ALA 55 56.390 23.458 4.206 1.00 0.00
82 ATOM 78 CA ALA 55 54.850 22.130 4.730 1.00 0.00
83 ATOM 79 HA ALA 55 55.263 21.295 5.095 1.00 0.00
84 ATOM 80 CB ALA 55 54.420 23.020 5.930 1.00 0.00
85 ATOM 81 HB1 ALA 55 53.579 22.657 6.330 1.00 0.00
86 ATOM 82 HB2 ALA 55 55.144 23.021 6.620 1.00 0.00
87 ATOM 83 HB3 ALA 55 54.261 23.955 5.612 1.00 0.00
88 ATOM 84 C ALA 55 53.650 21.710 3.830 1.00 0.00
89 ATOM 85 O ALA 55 53.130 22.590 3.090 1.00 0.00
90 ATOM 86 N PRO 56 53.100 20.480 3.740 1.00 0.00
91 ATOM 87 CA PRO 56 52.100 20.160 2.720 1.00 0.00
92 ATOM 88 HA PRO 56 52.444 20.566 1.873 1.00 0.00
93 ATOM 89 CB PRO 56 51.980 18.600 2.750 1.00 0.00
94 ATOM 90 HB1 PRO 56 51.027 18.313 2.651 1.00 0.00
95 ATOM 91 HB2 PRO 56 52.530 18.186 2.025 1.00 0.00
96 ATOM 92 CG PRO 56 52.550 18.240 4.190 1.00 0.00
97 ATOM 93 HG1 PRO 56 51.825 18.261 4.879 1.00 0.00
98 ATOM 94 HG2 PRO 56 52.984 17.339 4.190 1.00 0.00
99 ATOM 95 CD PRO 56 53.590 19.300 4.520 1.00 0.00
100 ATOM 96 HD1 PRO 56 53.610 19.502 5.499 1.00 0.00
101 ATOM 97 HD2 PRO 56 54.503 19.025 4.217 1.00 0.00
102 ATOM 98 C PRO 56 50.720 20.810 2.900 1.00 0.00
103 ATOM 99 O PRO 56 49.850 20.720 2.080 1.00 0.00
104 ATOM 100 N PHE 57 50.500 21.510 3.970 1.00 0.00
105 ATOM 101 H PHE 57 51.263 21.623 4.607 1.00 0.00
106 ATOM 102 CA PHE 57 49.250 22.140 4.320 1.00 0.00
107 ATOM 103 HA PHE 57 48.619 21.633 3.733 1.00 0.00
108 ATOM 104 CB PHE 57 48.870 21.910 5.730 1.00 0.00
109 ATOM 105 HB1 PHE 57 49.507 22.401 6.325 1.00 0.00
110 ATOM 106 HB2 PHE 57 47.943 22.253 5.879 1.00 0.00
111 ATOM 107 CG PHE 57 48.940 20.390 5.990 1.00 0.00
112 ATOM 108 CD1 PHE 57 48.070 19.530 5.340 1.00 0.00
113 ATOM 109 HD1 PHE 57 47.405 19.862 4.671 1.00 0.00
114 ATOM 110 CD2 PHE 57 49.900 19.890 6.860 1.00 0.00
115 ATOM 111 HD2 PHE 57 50.488 20.547 7.332 1.00 0.00
116 ATOM 112 CE1 PHE 57 48.170 18.160 5.670 1.00 0.00
117 ATOM 113 HE1 PHE 57 47.519 17.514 5.272 1.00 0.00
118 ATOM 114 CE2 PHE 57 50.100 18.540 7.120 1.00 0.00
119 ATOM 115 HE2 PHE 57 50.861 18.210 7.679 1.00 0.00
120 ATOM 116 CZ PHE 57 49.170 17.680 6.550 1.00 0.00
121 ATOM 117 HZ PHE 57 49.207 16.704 6.765 1.00 0.00
122 ATOM 118 C PHE 57 49.240 23.690 4.060 1.00 0.00
123 ATOM 119 O PHE 57 48.240 24.360 4.270 1.00 0.00
124 ATOM 120 N THR 58 50.310 24.210 3.440 1.00 0.00
125 ATOM 121 H THR 58 51.077 23.582 3.310 1.00 0.00
126 ATOM 122 CA THR 58 50.510 25.530 2.940 1.00 0.00
127 ATOM 123 HA THR 58 50.215 26.066 3.731 1.00 0.00
128 ATOM 124 CB THR 58 51.930 25.870 2.590 1.00 0.00
129 ATOM 125 HB THR 58 52.163 25.470 1.704 1.00 0.00
130 ATOM 126 OG1 THR 58 52.860 25.280 3.420 1.00 0.00
131 ATOM 127 HG1 THR 58 53.780 25.547 3.133 1.00 0.00
132 ATOM 128 CG2 THR 58 52.070 27.400 2.740 1.00 0.00
133 ATOM 129 1HG2 THR 58 53.006 27.673 2.515 1.00 0.00
134 ATOM 130 2HG2 THR 58 51.432 27.856 2.119 1.00 0.00
135 ATOM 131 3HG2 THR 58 51.863 27.663 3.682 1.00 0.00
136 ATOM 132 C THR 58 49.730 25.710 1.610 1.00 0.00
137 ATOM 133 O THR 58 50.090 25.020 0.640 1.00 0.00
138 ATOM 134 N ILE 59 48.710 26.610 1.510 1.00 0.00
139 ATOM 135 H ILE 59 48.401 27.085 2.334 1.00 0.00
140 ATOM 136 CA ILE 59 48.060 26.900 0.250 1.00 0.00
141 ATOM 137 HA ILE 59 47.980 25.943 -0.029 1.00 0.00
142 ATOM 138 CB ILE 59 46.730 27.790 0.410 1.00 0.00
143 ATOM 139 HB ILE 59 46.375 28.063 -0.484 1.00 0.00
144 ATOM 140 CG1 ILE 59 46.990 29.180 1.200 1.00 0.00
145 ATOM 141 1HG1 ILE 59 47.168 29.006 2.169 1.00 0.00
146 ATOM 142 2HG1 ILE 59 47.765 29.671 0.802 1.00 0.00
147 ATOM 143 CG2 ILE 59 45.660 26.890 1.090 1.00 0.00
148 ATOM 144 1HG2 ILE 59 44.814 27.409 1.208 1.00 0.00
149 ATOM 145 2HG2 ILE 59 45.483 26.091 0.516 1.00 0.00
150 ATOM 146 3HG2 ILE 59 45.995 26.591 1.984 1.00 0.00
151 ATOM 147 CD ILE 59 45.780 30.080 1.110 1.00 0.00
152 ATOM 148 HD1 ILE 59 45.960 30.931 1.603 1.00 0.00
153 ATOM 149 HD2 ILE 59 45.588 30.285 0.150 1.00 0.00
154 ATOM 150 HD3 ILE 59 44.991 29.620 1.517 1.00 0.00
155 ATOM 151 C ILE 59 48.840 27.500 -0.820 1.00 0.00
156 ATOM 152 O ILE 59 49.700 28.340 -0.500 1.00 0.00
157 ATOM 153 N HIS 60 48.560 27.040 -2.080 1.00 0.00
158 ATOM 154 H HIS 60 47.694 26.588 -2.292 1.00 0.00
159 ATOM 155 CA HIS 60 49.580 27.240 -3.090 1.00 0.00
160 ATOM 156 HA HIS 60 49.861 28.199 -3.071 1.00 0.00
161 ATOM 157 CB HIS 60 50.850 26.360 -2.870 1.00 0.00
162 ATOM 158 HB1 HIS 60 51.051 26.346 -1.890 1.00 0.00
163 ATOM 159 HB2 HIS 60 50.641 25.433 -3.181 1.00 0.00
164 ATOM 160 CG HIS 60 52.130 26.690 -3.510 1.00 0.00
165 ATOM 161 ND1 HIS 60 52.200 26.390 -4.810 1.00 0.00
166 ATOM 162 CD2 HIS 60 53.270 27.000 -2.940 1.00 0.00
167 ATOM 163 HD2 HIS 60 53.419 27.288 -1.994 1.00 0.00
168 ATOM 164 CE1 HIS 60 53.490 26.510 -5.060 1.00 0.00
169 ATOM 165 HE1 HIS 60 53.886 26.375 -5.968 1.00 0.00
170 ATOM 166 NE2 HIS 60 54.240 26.840 -3.950 1.00 0.00
171 ATOM 167 HE2 HIS 60 55.232 26.941 -3.879 1.00 0.00
172 ATOM 168 C HIS 60 48.890 26.820 -4.350 1.00 0.00
173 ATOM 169 O HIS 60 47.740 27.310 -4.530 1.00 0.00
174 ATOM 170 N VAL 61 49.430 25.950 -5.240 1.00 0.00
175 ATOM 171 H VAL 61 50.424 25.976 -5.345 1.00 0.00
176 ATOM 172 CA VAL 61 48.710 24.980 -6.060 1.00 0.00
177 ATOM 173 HA VAL 61 48.023 25.578 -6.472 1.00 0.00
178 ATOM 174 CB VAL 61 49.640 24.320 -7.100 1.00 0.00
179 ATOM 175 HB VAL 61 50.273 23.776 -6.549 1.00 0.00
180 ATOM 176 CG1 VAL 61 48.930 23.320 -8.080 1.00 0.00
181 ATOM 177 1HG1 VAL 61 49.603 22.942 -8.716 1.00 0.00
182 ATOM 178 2HG1 VAL 61 48.513 22.578 -7.555 1.00 0.00
183 ATOM 179 3HG1 VAL 61 48.221 23.803 -8.594 1.00 0.00
184 ATOM 180 CG2 VAL 61 50.430 25.390 -7.900 1.00 0.00
185 ATOM 181 1HG2 VAL 61 51.024 24.938 -8.565 1.00 0.00
186 ATOM 182 2HG2 VAL 61 49.788 25.989 -8.379 1.00 0.00
187 ATOM 183 3HG2 VAL 61 50.987 25.933 -7.271 1.00 0.00
188 ATOM 184 C VAL 61 47.910 23.930 -5.330 1.00 0.00
189 ATOM 185 O VAL 61 46.710 23.730 -5.500 1.00 0.00
190 ATOM 186 N CYS 62 48.580 23.410 -4.270 1.00 0.00
191 ATOM 187 H CYS 62 49.557 23.607 -4.191 1.00 0.00
192 ATOM 188 CA CYS 62 47.970 22.590 -3.250 1.00 0.00
193 ATOM 189 HA CYS 62 47.345 22.093 -3.852 1.00 0.00
194 ATOM 190 CB CYS 62 48.910 21.600 -2.500 1.00 0.00
195 ATOM 191 HB1 CYS 62 49.628 22.177 -2.110 1.00 0.00
196 ATOM 192 HB2 CYS 62 48.348 21.224 -1.764 1.00 0.00
197 ATOM 193 SG CYS 62 49.610 20.300 -3.490 1.00 0.00
198 ATOM 194 HG CYS 62 50.194 19.723 -2.919 1.00 0.00
199 ATOM 195 C CYS 62 47.250 23.420 -2.180 1.00 0.00
200 ATOM 196 O CYS 62 47.280 24.640 -2.190 1.00 0.00
201 ATOM 197 N GLY 63 46.400 22.810 -1.270 1.00 0.00
202 ATOM 198 H GLY 63 46.446 21.819 -1.141 1.00 0.00
203 ATOM 199 CA GLY 63 45.430 23.600 -0.490 1.00 0.00
204 ATOM 200 HA1 GLY 63 45.354 23.223 0.433 1.00 0.00
205 ATOM 201 HA2 GLY 63 45.735 24.551 -0.438 1.00 0.00
206 ATOM 202 C GLY 63 44.130 23.560 -1.120 1.00 0.00
207 ATOM 203 O GLY 63 43.120 23.980 -0.550 1.00 0.00
208 ATOM 204 N ALA 64 44.090 22.990 -2.320 1.00 0.00
209 ATOM 205 H ALA 64 44.935 22.906 -2.849 1.00 0.00
210 ATOM 206 CA ALA 64 42.810 22.470 -2.900 1.00 0.00
211 ATOM 207 HA ALA 64 42.059 22.447 -2.240 1.00 0.00
212 ATOM 208 CB ALA 64 42.150 23.440 -3.870 1.00 0.00
213 ATOM 209 HB1 ALA 64 41.305 23.037 -4.221 1.00 0.00
214 ATOM 210 HB2 ALA 64 41.940 24.295 -3.395 1.00 0.00
215 ATOM 211 HB3 ALA 64 42.772 23.625 -4.631 1.00 0.00
216 ATOM 212 C ALA 64 43.180 21.010 -3.380 1.00 0.00
217 ATOM 213 O ALA 64 42.630 20.030 -2.810 1.00 0.00
218 ATOM 214 N PRO 65 44.050 20.730 -4.290 1.00 0.00
219 ATOM 215 CA PRO 65 44.830 19.510 -4.260 1.00 0.00
220 ATOM 216 HA PRO 65 44.171 18.765 -4.367 1.00 0.00
221 ATOM 217 CB PRO 65 45.920 19.640 -5.430 1.00 0.00
222 ATOM 218 HB1 PRO 65 46.796 19.971 -5.080 1.00 0.00
223 ATOM 219 HB2 PRO 65 46.057 18.769 -5.902 1.00 0.00
224 ATOM 220 CG PRO 65 45.340 20.660 -6.400 1.00 0.00
225 ATOM 221 HG1 PRO 65 46.068 21.197 -6.828 1.00 0.00
226 ATOM 222 HG2 PRO 65 44.799 20.208 -7.109 1.00 0.00
227 ATOM 223 CD PRO 65 44.450 21.540 -5.480 1.00 0.00
228 ATOM 224 HD1 PRO 65 44.956 22.345 -5.169 1.00 0.00
229 ATOM 225 HD2 PRO 65 43.626 21.832 -5.966 1.00 0.00
230 ATOM 226 C PRO 65 45.440 19.200 -2.910 1.00 0.00
231 ATOM 227 O1 PRO 65 45.560 18.020 -2.580 1.00 0.00
232 ATOM 228 O2 PRO 65 45.700 20.190 -2.030 1.00 0.00
233 TER
234 ENDMDL