| blob | 87bfebbd79922fbbcc3710490e30eb1d97f3253f |
1 TITLE Protein (first 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 ALA A 2 43.810 17.900 -0.540 1.00 0.00
6 ATOM 2 H1 ALA A 2 44.800 17.785 -0.622 1.00 0.00
7 ATOM 3 H2 ALA A 2 43.377 17.004 -0.438 1.00 0.00
8 ATOM 4 H3 ALA A 2 43.458 18.349 -1.362 1.00 0.00
9 ATOM 5 CA ALA A 2 43.500 18.750 0.670 1.00 0.00
10 ATOM 6 HA ALA A 2 43.728 18.142 1.430 1.00 0.00
11 ATOM 7 CB ALA A 2 44.390 20.060 0.730 1.00 0.00
12 ATOM 8 HB1 ALA A 2 44.150 20.589 1.544 1.00 0.00
13 ATOM 9 HB2 ALA A 2 45.356 19.805 0.770 1.00 0.00
14 ATOM 10 HB3 ALA A 2 44.225 20.613 -0.087 1.00 0.00
15 ATOM 11 C ALA A 2 42.030 19.010 0.920 1.00 0.00
16 ATOM 12 O ALA A 2 41.550 18.760 2.010 1.00 0.00
17 ATOM 13 N CYS A 3 41.410 19.640 -0.130 1.00 0.00
18 ATOM 14 H CYS A 3 41.928 19.877 -0.952 1.00 0.00
19 ATOM 15 CA CYS A 3 40.000 19.960 -0.040 1.00 0.00
20 ATOM 16 HA CYS A 3 39.726 19.549 0.830 1.00 0.00
21 ATOM 17 CB CYS A 3 39.690 21.510 -0.040 1.00 0.00
22 ATOM 18 HB1 CYS A 3 40.088 21.896 -0.872 1.00 0.00
23 ATOM 19 HB2 CYS A 3 38.696 21.618 -0.065 1.00 0.00
24 ATOM 20 SG CYS A 3 40.430 22.190 1.470 1.00 0.00
25 ATOM 21 HG CYS A 3 40.257 23.174 1.512 1.00 0.00
26 ATOM 22 C CYS A 3 39.300 19.330 -1.220 1.00 0.00
27 ATOM 23 O CYS A 3 38.170 19.680 -1.550 1.00 0.00
28 ATOM 24 N ASP A 4 40.000 18.460 -1.980 1.00 0.00
29 ATOM 25 H ASP A 4 40.969 18.366 -1.751 1.00 0.00
30 ATOM 26 CA ASP A 4 39.530 17.640 -3.090 1.00 0.00
31 ATOM 27 HA ASP A 4 39.109 18.223 -3.785 1.00 0.00
32 ATOM 28 CB ASP A 4 40.780 16.940 -3.740 1.00 0.00
33 ATOM 29 HB1 ASP A 4 40.501 16.361 -4.506 1.00 0.00
34 ATOM 30 HB2 ASP A 4 41.439 17.621 -4.059 1.00 0.00
35 ATOM 31 CG ASP A 4 41.430 16.080 -2.680 1.00 0.00
36 ATOM 32 OD1 ASP A 4 41.220 14.850 -2.810 1.00 0.00
37 ATOM 33 OD2 ASP A 4 41.940 16.580 -1.630 1.00 0.00
38 ATOM 34 C ASP A 4 38.410 16.690 -2.560 1.00 0.00
39 ATOM 35 O ASP A 4 37.470 17.010 -1.820 1.00 0.00
40 ATOM 36 N GLU A 5 38.410 15.420 -3.060 1.00 0.00
41 ATOM 37 H GLU A 5 39.179 15.144 -3.636 1.00 0.00
42 ATOM 38 CA GLU A 5 37.370 14.450 -2.810 1.00 0.00
43 ATOM 39 HA GLU A 5 36.598 14.980 -2.459 1.00 0.00
44 ATOM 40 CB GLU A 5 37.060 13.710 -4.170 1.00 0.00
45 ATOM 41 HB1 GLU A 5 37.852 13.137 -4.381 1.00 0.00
46 ATOM 42 HB2 GLU A 5 36.261 13.129 -4.014 1.00 0.00
47 ATOM 43 CG GLU A 5 36.760 14.640 -5.450 1.00 0.00
48 ATOM 44 HG1 GLU A 5 37.616 15.011 -5.811 1.00 0.00
49 ATOM 45 HG2 GLU A 5 36.303 14.106 -6.161 1.00 0.00
50 ATOM 46 CD GLU A 5 35.850 15.820 -5.090 1.00 0.00
51 ATOM 47 OE1 GLU A 5 36.340 16.960 -5.300 1.00 0.00
52 ATOM 48 OE2 GLU A 5 34.760 15.650 -4.510 1.00 0.00
53 ATOM 49 C GLU A 5 37.850 13.390 -1.750 1.00 0.00
54 ATOM 50 O GLU A 5 37.080 12.730 -1.050 1.00 0.00
55 ATOM 51 N PHE B 6 39.210 13.200 -1.720 1.00 0.00
56 ATOM 52 H PHE B 6 39.785 13.738 -2.337 1.00 0.00
57 ATOM 53 CA PHE B 6 39.850 12.240 -0.820 1.00 0.00
58 ATOM 54 HA PHE B 6 39.288 11.428 -0.661 1.00 0.00
59 ATOM 55 CB PHE B 6 41.200 11.880 -1.450 1.00 0.00
60 ATOM 56 HB1 PHE B 6 41.723 12.709 -1.647 1.00 0.00
61 ATOM 57 HB2 PHE B 6 41.725 11.293 -0.834 1.00 0.00
62 ATOM 58 CG PHE B 6 40.950 11.150 -2.720 1.00 0.00
63 ATOM 59 CD1 PHE B 6 41.220 11.690 -3.990 1.00 0.00
64 ATOM 60 HD1 PHE B 6 41.713 12.557 -4.059 1.00 0.00
65 ATOM 61 CD2 PHE B 6 40.300 9.860 -2.610 1.00 0.00
66 ATOM 62 HD2 PHE B 6 40.207 9.401 -1.726 1.00 0.00
67 ATOM 63 CE1 PHE B 6 40.820 11.050 -5.140 1.00 0.00
68 ATOM 64 HE1 PHE B 6 41.034 11.450 -6.031 1.00 0.00
69 ATOM 65 CE2 PHE B 6 39.800 9.270 -3.800 1.00 0.00
70 ATOM 66 HE2 PHE B 6 39.226 8.452 -3.752 1.00 0.00
71 ATOM 67 CZ PHE B 6 40.120 9.850 -5.070 1.00 0.00
72 ATOM 68 HZ PHE B 6 39.838 9.389 -5.912 1.00 0.00
73 ATOM 69 C PHE B 6 40.060 12.970 0.450 1.00 0.00
74 ATOM 70 O PHE B 6 39.660 12.600 1.560 1.00 0.00
75 ATOM 71 N GLY B 7 40.630 14.150 0.280 1.00 0.00
76 ATOM 72 H GLY B 7 41.144 14.331 -0.559 1.00 0.00
77 ATOM 73 CA GLY B 7 40.520 15.220 1.320 1.00 0.00
78 ATOM 74 HA1 GLY B 7 40.614 14.796 2.221 1.00 0.00
79 ATOM 75 HA2 GLY B 7 41.263 15.874 1.180 1.00 0.00
80 ATOM 76 C GLY B 7 39.210 15.960 1.270 1.00 0.00
81 ATOM 77 O GLY B 7 39.210 17.160 1.530 1.00 0.00
82 ATOM 78 N HIS B 8 38.020 15.360 1.090 1.00 0.00
83 ATOM 79 H HIS B 8 38.071 14.373 0.937 1.00 0.00
84 ATOM 80 CA HIS B 8 36.680 15.900 1.080 1.00 0.00
85 ATOM 81 HA HIS B 8 36.656 16.366 0.196 1.00 0.00
86 ATOM 82 CB HIS B 8 35.630 14.800 1.040 1.00 0.00
87 ATOM 83 HB1 HIS B 8 36.086 13.917 0.928 1.00 0.00
88 ATOM 84 HB2 HIS B 8 35.119 14.805 1.900 1.00 0.00
89 ATOM 85 CG HIS B 8 34.660 14.980 -0.090 1.00 0.00
90 ATOM 86 ND1 HIS B 8 33.970 16.190 -0.150 1.00 0.00
91 ATOM 87 CD2 HIS B 8 34.430 14.260 -1.250 1.00 0.00
92 ATOM 88 HD2 HIS B 8 34.844 13.387 -1.507 1.00 0.00
93 ATOM 89 CE1 HIS B 8 33.300 16.120 -1.270 1.00 0.00
94 ATOM 90 HE1 HIS B 8 32.677 16.835 -1.587 1.00 0.00
95 ATOM 91 NE2 HIS B 8 33.540 14.970 -1.960 1.00 0.00
96 ATOM 92 HE2 HIS B 8 33.130 14.705 -2.832 1.00 0.00
97 ATOM 93 C HIS B 8 36.420 16.960 2.210 1.00 0.00
98 ATOM 94 O HIS B 8 36.520 16.770 3.470 1.00 0.00
99 ATOM 95 N ILE B 9 35.970 18.180 1.750 1.00 0.00
100 ATOM 96 H ILE B 9 36.038 18.357 0.768 1.00 0.00
101 ATOM 97 CA ILE B 9 35.420 19.200 2.560 1.00 0.00
102 ATOM 98 HA ILE B 9 35.483 18.676 3.409 1.00 0.00
103 ATOM 99 CB ILE B 9 36.190 20.570 2.570 1.00 0.00
104 ATOM 100 HB ILE B 9 35.791 21.231 3.205 1.00 0.00
105 ATOM 101 CG1 ILE B 9 36.100 21.260 1.150 1.00 0.00
106 ATOM 102 1HG1 ILE B 9 36.833 20.910 0.566 1.00 0.00
107 ATOM 103 2HG1 ILE B 9 35.215 21.048 0.736 1.00 0.00
108 ATOM 104 CG2 ILE B 9 37.660 20.240 3.030 1.00 0.00
109 ATOM 105 1HG2 ILE B 9 38.199 21.082 3.054 1.00 0.00
110 ATOM 106 2HG2 ILE B 9 37.640 19.831 3.942 1.00 0.00
111 ATOM 107 3HG2 ILE B 9 38.075 19.598 2.385 1.00 0.00
112 ATOM 108 CD ILE B 9 36.230 22.760 1.170 1.00 0.00
113 ATOM 109 HD1 ILE B 9 36.162 23.113 0.237 1.00 0.00
114 ATOM 110 HD2 ILE B 9 35.498 23.151 1.728 1.00 0.00
115 ATOM 111 HD3 ILE B 9 37.116 23.013 1.558 1.00 0.00
116 ATOM 112 C ILE B 9 34.030 19.430 2.420 1.00 0.00
117 ATOM 113 O ILE B 9 33.420 20.120 3.260 1.00 0.00
118 TER 114 ILE B 9
119 ATOM 115 N LYS B 10 33.430 18.940 1.320 1.00 0.00
120 ATOM 116 H LYS B 10 33.957 18.374 0.686 1.00 0.00
121 ATOM 117 CA LYS B 10 32.060 19.210 1.040 1.00 0.00
122 ATOM 118 HA LYS B 10 31.933 20.027 1.602 1.00 0.00
123 ATOM 119 CB LYS B 10 31.820 19.510 -0.460 1.00 0.00
124 ATOM 120 HB1 LYS B 10 31.844 18.638 -0.948 1.00 0.00
125 ATOM 121 HB2 LYS B 10 30.909 19.913 -0.543 1.00 0.00
126 ATOM 122 CG LYS B 10 32.790 20.450 -1.180 1.00 0.00
127 ATOM 123 HG1 LYS B 10 32.303 20.812 -1.975 1.00 0.00
128 ATOM 124 HG2 LYS B 10 32.993 21.196 -0.545 1.00 0.00
129 ATOM 125 CD LYS B 10 34.150 19.870 -1.680 1.00 0.00
130 ATOM 126 HD1 LYS B 10 34.741 20.649 -1.892 1.00 0.00
131 ATOM 127 HD2 LYS B 10 34.544 19.350 -0.922 1.00 0.00
132 ATOM 128 CE LYS B 10 34.140 18.930 -2.940 1.00 0.00
133 ATOM 129 HE1 LYS B 10 33.446 18.219 -2.821 1.00 0.00
134 ATOM 130 HE2 LYS B 10 33.929 19.468 -3.756 1.00 0.00
135 ATOM 131 NZ LYS B 10 35.440 18.240 -3.190 1.00 0.00
136 ATOM 132 HZ1 LYS B 10 35.360 17.662 -4.002 1.00 0.00
137 ATOM 133 HZ2 LYS B 10 36.157 18.922 -3.335 1.00 0.00
138 ATOM 134 HZ3 LYS B 10 35.674 17.673 -2.400 1.00 0.00
139 ATOM 135 C LYS B 10 31.100 18.090 1.510 1.00 0.00
140 ATOM 136 O LYS B 10 29.890 18.210 1.720 1.00 0.00
141 ATOM 137 N LEU B 11 31.720 16.910 1.760 1.00 0.00
142 ATOM 138 H LEU B 11 32.500 16.652 1.190 1.00 0.00
143 ATOM 139 CA LEU B 11 31.300 15.990 2.830 1.00 0.00
144 ATOM 140 HA LEU B 11 30.480 16.288 3.318 1.00 0.00
145 ATOM 141 CB LEU B 11 30.930 14.620 2.250 1.00 0.00
146 ATOM 142 HB1 LEU B 11 31.765 14.268 1.828 1.00 0.00
147 ATOM 143 HB2 LEU B 11 30.687 14.049 3.034 1.00 0.00
148 ATOM 144 CG LEU B 11 29.790 14.450 1.200 1.00 0.00
149 ATOM 145 HG LEU B 11 29.964 15.033 0.407 1.00 0.00
150 ATOM 146 CD1 LEU B 11 29.680 12.940 0.840 1.00 0.00
151 ATOM 147 1HD1 LEU B 11 28.953 12.810 0.166 1.00 0.00
152 ATOM 148 2HD1 LEU B 11 30.549 12.624 0.458 1.00 0.00
153 ATOM 149 3HD1 LEU B 11 29.468 12.415 1.665 1.00 0.00
154 ATOM 150 CD2 LEU B 11 28.470 14.820 1.830 1.00 0.00
155 ATOM 151 1HD2 LEU B 11 27.738 14.711 1.158 1.00 0.00
156 ATOM 152 2HD2 LEU B 11 28.295 14.223 2.613 1.00 0.00
157 ATOM 153 3HD2 LEU B 11 28.502 15.771 2.137 1.00 0.00
158 ATOM 154 C LEU B 11 32.460 16.000 3.760 1.00 0.00
159 ATOM 155 O LEU B 11 33.540 15.530 3.410 1.00 0.00
160 ATOM 156 N MET B 12 32.300 16.580 4.990 1.00 0.00
161 ATOM 157 H MET B 12 31.394 16.771 5.369 1.00 0.00
162 ATOM 158 CA MET B 12 33.540 16.910 5.730 1.00 0.00
163 ATOM 159 HA MET B 12 34.137 17.289 5.023 1.00 0.00
164 ATOM 160 CB MET B 12 33.300 18.000 6.820 1.00 0.00
165 ATOM 161 HB1 MET B 12 32.971 18.819 6.350 1.00 0.00
166 ATOM 162 HB2 MET B 12 32.585 17.655 7.429 1.00 0.00
167 ATOM 163 CG MET B 12 34.490 18.440 7.720 1.00 0.00
168 ATOM 164 HG1 MET B 12 34.124 19.208 8.245 1.00 0.00
169 ATOM 165 HG2 MET B 12 34.634 17.659 8.328 1.00 0.00
170 ATOM 166 SD MET B 12 36.040 18.900 6.780 1.00 0.00
171 ATOM 167 CE MET B 12 35.550 20.580 6.160 1.00 0.00
172 ATOM 168 HE1 MET B 12 36.299 20.968 5.623 1.00 0.00
173 ATOM 169 HE2 MET B 12 34.735 20.499 5.586 1.00 0.00
174 ATOM 170 HE3 MET B 12 35.353 21.178 6.937 1.00 0.00
175 ATOM 171 C MET B 12 34.310 15.700 6.220 1.00 0.00
176 ATOM 172 O MET B 12 33.910 14.940 7.130 1.00 0.00
177 TER 173 MET B 12
178 ATOM 174 N ASN C 13 35.480 15.440 5.680 1.00 0.00
179 ATOM 175 H ASN C 13 35.762 16.011 4.909 1.00 0.00
180 ATOM 176 CA ASN C 13 36.400 14.400 6.100 1.00 0.00
181 ATOM 177 HA ASN C 13 35.960 13.743 6.712 1.00 0.00
182 ATOM 178 CB ASN C 13 36.920 13.690 4.800 1.00 0.00
183 ATOM 179 HB1 ASN C 13 36.126 13.359 4.290 1.00 0.00
184 ATOM 180 HB2 ASN C 13 37.409 14.369 4.252 1.00 0.00
185 ATOM 181 CG ASN C 13 37.870 12.490 4.990 1.00 0.00
186 ATOM 182 OD1 ASN C 13 38.400 12.240 6.060 1.00 0.00
187 ATOM 183 ND2 ASN C 13 38.300 11.790 3.910 1.00 0.00
188 ATOM 184 1HD2 ASN C 13 38.001 12.052 2.993 1.00 0.00
189 ATOM 185 2HD2 ASN C 13 38.916 11.012 4.032 1.00 0.00
190 ATOM 186 C ASN C 13 37.490 15.100 6.860 1.00 0.00
191 ATOM 187 O ASN C 13 38.120 16.010 6.270 1.00 0.00
192 ATOM 188 N PRO C 14 37.890 14.820 8.060 1.00 0.00
193 ATOM 189 CA PRO C 14 38.930 15.540 8.830 1.00 0.00
194 ATOM 190 HA PRO C 14 38.756 16.523 8.763 1.00 0.00
195 ATOM 191 CB PRO C 14 38.800 14.900 10.190 1.00 0.00
196 ATOM 192 HB1 PRO C 14 39.707 14.797 10.598 1.00 0.00
197 ATOM 193 HB2 PRO C 14 38.234 15.478 10.778 1.00 0.00
198 ATOM 194 CG PRO C 14 38.160 13.550 10.060 1.00 0.00
199 ATOM 195 HG1 PRO C 14 38.838 12.840 9.871 1.00 0.00
200 ATOM 196 HG2 PRO C 14 37.645 13.308 10.882 1.00 0.00
201 ATOM 197 CD PRO C 14 37.250 13.780 8.880 1.00 0.00
202 ATOM 198 HD1 PRO C 14 37.147 12.942 8.344 1.00 0.00
203 ATOM 199 HD2 PRO C 14 36.350 14.094 9.183 1.00 0.00
204 ATOM 200 C PRO C 14 40.360 15.430 8.340 1.00 0.00
205 ATOM 201 O PRO C 14 41.070 16.410 8.590 1.00 0.00
206 ATOM 202 N GLN C 15 40.800 14.420 7.660 1.00 0.00
207 ATOM 203 H GLN C 15 40.189 13.641 7.516 1.00 0.00
208 ATOM 204 CA GLN C 15 42.200 14.360 7.070 1.00 0.00
209 ATOM 205 HA GLN C 15 42.804 14.685 7.798 1.00 0.00
210 ATOM 206 CB GLN C 15 42.600 12.940 6.730 1.00 0.00
211 ATOM 207 HB1 GLN C 15 43.595 12.910 6.633 1.00 0.00
212 ATOM 208 HB2 GLN C 15 42.321 12.347 7.486 1.00 0.00
213 ATOM 209 CG GLN C 15 42.010 12.380 5.480 1.00 0.00
214 ATOM 210 HG1 GLN C 15 41.879 11.395 5.594 1.00 0.00
215 ATOM 211 HG2 GLN C 15 41.126 12.817 5.312 1.00 0.00
216 ATOM 212 CD GLN C 15 42.940 12.640 4.310 1.00 0.00
217 ATOM 213 OE1 GLN C 15 44.150 12.890 4.440 1.00 0.00
218 ATOM 214 NE2 GLN C 15 42.340 12.800 3.080 1.00 0.00
219 ATOM 215 1HE2 GLN C 15 41.345 12.742 2.998 1.00 0.00
220 ATOM 216 2HE2 GLN C 15 42.899 12.974 2.270 1.00 0.00
221 ATOM 217 C GLN C 15 42.420 15.300 5.880 1.00 0.00
222 ATOM 218 O GLN C 15 41.590 15.410 4.980 1.00 0.00
223 ATOM 219 N ARG C 16 43.500 16.140 5.860 1.00 0.00
224 ATOM 220 H ARG C 16 44.158 16.033 6.606 1.00 0.00
225 ATOM 221 CA ARG C 16 43.810 17.200 4.850 1.00 0.00
226 ATOM 222 HA ARG C 16 42.991 17.277 4.281 1.00 0.00
227 ATOM 223 CB ARG C 16 44.220 18.540 5.670 1.00 0.00
228 ATOM 224 HB1 ARG C 16 44.979 18.328 6.285 1.00 0.00
229 ATOM 225 HB2 ARG C 16 44.503 19.247 5.022 1.00 0.00
230 ATOM 226 CG ARG C 16 43.030 19.120 6.540 1.00 0.00
231 ATOM 227 HG1 ARG C 16 42.602 18.344 7.002 1.00 0.00
232 ATOM 228 HG2 ARG C 16 43.437 19.730 7.220 1.00 0.00
233 ATOM 229 CD ARG C 16 41.870 19.930 5.830 1.00 0.00
234 ATOM 230 HD1 ARG C 16 41.208 20.257 6.504 1.00 0.00
235 ATOM 231 HD2 ARG C 16 42.244 20.708 5.326 1.00 0.00
236 ATOM 232 NE ARG C 16 41.150 19.050 4.860 1.00 0.00
237 ATOM 233 HE ARG C 16 41.483 18.997 3.919 1.00 0.00
238 ATOM 234 CZ ARG C 16 40.090 18.340 5.200 1.00 0.00
239 ATOM 235 NH1 ARG C 16 39.790 18.070 6.490 1.00 0.00
240 ATOM 236 1HH1 ARG C 16 40.379 18.411 7.222 1.00 0.00
241 ATOM 237 2HH1 ARG C 16 38.979 17.529 6.712 1.00 0.00
242 ATOM 238 NH2 ARG C 16 39.300 17.710 4.260 1.00 0.00
243 ATOM 239 1HH2 ARG C 16 39.524 17.784 3.288 1.00 0.00
244 ATOM 240 2HH2 ARG C 16 38.504 17.180 4.551 1.00 0.00
245 ATOM 241 C ARG C 16 44.990 16.800 3.910 1.00 0.00
246 ATOM 242 O ARG C 16 45.630 17.680 3.340 1.00 0.00
247 ATOM 243 N SER C 17 45.280 15.500 3.760 1.00 0.00
248 ATOM 244 H SER C 17 44.727 14.772 4.165 1.00 0.00
249 ATOM 245 CA SER C 17 46.450 15.240 2.970 1.00 0.00
250 ATOM 246 HA SER C 17 47.038 15.877 3.467 1.00 0.00
251 ATOM 247 CB SER C 17 46.870 13.710 2.990 1.00 0.00
252 ATOM 248 HB1 SER C 17 46.208 13.146 2.496 1.00 0.00
253 ATOM 249 HB2 SER C 17 47.779 13.579 2.595 1.00 0.00
254 ATOM 250 OG SER C 17 46.920 13.220 4.340 1.00 0.00
255 ATOM 251 HG SER C 17 47.186 12.256 4.335 1.00 0.00
256 ATOM 252 C SER C 17 46.360 15.600 1.450 1.00 0.00
257 ATOM 253 O SER C 17 45.380 15.680 0.780 1.00 0.00
258 TER 254 SER C 17
259 ENDMDL