| blob | 77555a6e493641415c4922cf57479a32f30cb85a |
1 TITLE Fragments of peptides and water
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 TER
41 ATOM 1 OW SOL 1 5.690 12.750 11.650 1.00 0.00
42 ATOM 2 HW1 SOL 1 4.760 12.680 11.280 1.00 0.00
43 ATOM 3 HW2 SOL 1 5.800 13.640 12.090 1.00 0.00
44 ATOM 4 OW SOL 2 15.550 15.110 7.030 1.00 0.00
45 ATOM 5 HW1 SOL 2 14.980 14.950 7.840 1.00 0.00
46 ATOM 6 HW2 SOL 2 14.960 15.210 6.230 1.00 0.00
47 TER
48 ATOM 1 N THR B 18 47.530 15.820 0.820 1.00 0.00
49 ATOM 2 H1 THR B 18 47.507 16.562 1.490 1.00 0.00
50 ATOM 3 H2 THR B 18 46.700 15.269 0.904 1.00 0.00
51 ATOM 4 H3 THR B 18 48.330 15.244 0.987 1.00 0.00
52 ATOM 5 CA THR B 18 47.610 16.400 -0.570 1.00 0.00
53 ATOM 6 HA THR B 18 46.749 16.906 -0.523 1.00 0.00
54 ATOM 7 CB THR B 18 48.740 17.360 -0.930 1.00 0.00
55 ATOM 8 HB THR B 18 48.898 17.421 -1.916 1.00 0.00
56 ATOM 9 OG1 THR B 18 50.020 16.940 -0.390 1.00 0.00
57 ATOM 10 HG1 THR B 18 50.725 17.599 -0.652 1.00 0.00
58 ATOM 11 CG2 THR B 18 48.330 18.640 -0.210 1.00 0.00
59 ATOM 12 1HG2 THR B 18 49.012 19.351 -0.380 1.00 0.00
60 ATOM 13 2HG2 THR B 18 47.440 18.944 -0.551 1.00 0.00
61 ATOM 14 3HG2 THR B 18 48.269 18.465 0.773 1.00 0.00
62 ATOM 15 C THR B 18 47.650 15.380 -1.660 1.00 0.00
63 ATOM 16 O THR B 18 48.350 14.370 -1.570 1.00 0.00
64 ATOM 17 N VAL B 19 46.990 15.650 -2.800 1.00 0.00
65 ATOM 18 H VAL B 19 46.589 16.555 -2.944 1.00 0.00
66 ATOM 19 CA VAL B 19 46.860 14.630 -3.820 1.00 0.00
67 ATOM 20 HA VAL B 19 46.794 13.844 -3.206 1.00 0.00
68 ATOM 21 CB VAL B 19 45.590 14.650 -4.650 1.00 0.00
69 ATOM 22 HB VAL B 19 45.844 14.046 -5.405 1.00 0.00
70 ATOM 23 CG1 VAL B 19 44.330 14.240 -3.760 1.00 0.00
71 ATOM 24 1HG1 VAL B 19 43.504 14.259 -4.323 1.00 0.00
72 ATOM 25 2HG1 VAL B 19 44.465 13.318 -3.396 1.00 0.00
73 ATOM 26 3HG1 VAL B 19 44.232 14.886 -3.003 1.00 0.00
74 ATOM 27 CG2 VAL B 19 45.210 15.960 -5.270 1.00 0.00
75 ATOM 28 1HG2 VAL B 19 44.362 15.850 -5.789 1.00 0.00
76 ATOM 29 2HG2 VAL B 19 45.075 16.642 -4.551 1.00 0.00
77 ATOM 30 3HG2 VAL B 19 45.939 16.262 -5.884 1.00 0.00
78 ATOM 31 C VAL B 19 48.080 14.550 -4.760 1.00 0.00
79 ATOM 32 O VAL B 19 48.100 13.660 -5.600 1.00 0.00
80 ATOM 33 N TRP B 20 49.000 15.510 -4.590 1.00 0.00
81 ATOM 34 H TRP B 20 48.796 16.221 -3.917 1.00 0.00
82 ATOM 35 CA TRP B 20 50.240 15.610 -5.280 1.00 0.00
83 ATOM 36 HA TRP B 20 50.610 14.686 -5.379 1.00 0.00
84 ATOM 37 CB TRP B 20 50.000 16.290 -6.650 1.00 0.00
85 ATOM 38 HB1 TRP B 20 49.286 15.797 -7.147 1.00 0.00
86 ATOM 39 HB2 TRP B 20 49.713 17.237 -6.507 1.00 0.00
87 ATOM 40 CG TRP B 20 51.260 16.290 -7.490 1.00 0.00
88 ATOM 41 CD1 TRP B 20 51.940 15.180 -7.930 1.00 0.00
89 ATOM 42 HD1 TRP B 20 51.756 14.257 -7.592 1.00 0.00
90 ATOM 43 CD2 TRP B 20 51.790 17.380 -8.290 1.00 0.00
91 ATOM 44 NE1 TRP B 20 52.910 15.460 -8.890 1.00 0.00
92 ATOM 45 HE1 TRP B 20 53.500 14.803 -9.358 1.00 0.00
93 ATOM 46 CE2 TRP B 20 52.890 16.880 -9.070 1.00 0.00
94 ATOM 47 CE3 TRP B 20 51.560 18.780 -8.300 1.00 0.00
95 ATOM 48 HE3 TRP B 20 50.849 19.172 -7.717 1.00 0.00
96 ATOM 49 CZ2 TRP B 20 53.670 17.750 -9.810 1.00 0.00
97 ATOM 50 HZ2 TRP B 20 54.463 17.404 -10.311 1.00 0.00
98 ATOM 51 CZ3 TRP B 20 52.340 19.630 -9.140 1.00 0.00
99 ATOM 52 HZ3 TRP B 20 52.140 20.608 -9.198 1.00 0.00
100 ATOM 53 CH2 TRP B 20 53.360 19.090 -9.860 1.00 0.00
101 ATOM 54 HH2 TRP B 20 53.905 19.689 -10.447 1.00 0.00
102 ATOM 55 C TRP B 20 51.120 16.530 -4.440 1.00 0.00
103 ATOM 56 O TRP B 20 50.690 16.980 -3.420 1.00 0.00
104 TER
105 ENDMDL