comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-26 21:25:19 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions
cp2k/tests/Fist/sample_pdb/loop.pdb
Teodoro Laino 3bef6f0a53 introducing a small test case as the nasty's Joost one to check the presence of 
loops into the topology (small polypeptide with an S-S bridge between the 2nd and the
18th residue)


svn-origin-rev: 5152
2006-05-10 15:59:11 +00:00

133 lines
7.1 KiB
Text
Raw Permalink Blame History

REMARK ACE
ATOM 1 1HH3 ACE 1 20.882 40.384 14.147
ATOM 2 CH3 ACE 1 20.147 40.139 13.379
ATOM 3 2HH3 ACE 1 20.054 40.966 12.674
ATOM 4 3HH3 ACE 1 19.175 39.966 13.842
ATOM 5 C ACE 1 20.576 38.890 12.615
ATOM 6 O ACE 1 21.660 38.350 12.831
ATOM 7 N CYS 2 19.718 38.480 11.674
ATOM 8 H CYS 2 18.846 38.980 11.565
ATOM 9 CA CYS 2 19.933 37.353 10.785
ATOM 10 HA CYS 2 20.158 37.738 9.793
ATOM 11 CB CYS 2 21.121 36.504 11.242
ATOM 12 2HB CYS 2 21.767 37.094 11.891
ATOM 13 3HB CYS 2 20.750 35.633 11.782
ATOM 14 SG CYS 2 22.069 35.959 9.792
ATOM 15 C CYS 2 18.640 36.554 10.723
ATOM 16 O CYS 2 18.056 36.243 11.759
ATOM 17 N GLY 3 18.161 36.270 9.517
ATOM 18 H GLY 3 18.646 36.578 8.684
ATOM 19 CA GLY 3 16.917 35.554 9.368
ATOM 20 2HA GLY 3 16.211 35.880 10.133
ATOM 21 3HA GLY 3 16.501 35.727 8.377
ATOM 22 C GLY 3 17.178 34.068 9.539
ATOM 23 O GLY 3 18.310 33.617 9.378
ATOM 24 N GLY 4 16.117 33.303 9.793
ATOM 25 H GLY 4 15.207 33.723 9.914
ATOM 26 CA GLY 4 16.196 31.861 9.754
ATOM 27 2HA GLY 4 17.073 31.559 9.183
ATOM 28 3HA GLY 4 16.288 31.465 10.764
ATOM 29 C GLY 4 14.940 31.297 9.107
ATOM 30 O GLY 4 14.176 32.034 8.484
ATOM 31 N GLY 5 14.772 29.976 9.175
ATOM 32 H GLY 5 15.441 29.402 9.667
ATOM 33 CA GLY 5 13.685 29.304 8.496
ATOM 34 2HA GLY 5 13.456 28.359 8.988
ATOM 35 3HA GLY 5 12.808 29.953 8.491
ATOM 36 C GLY 5 14.105 29.021 7.062
ATOM 37 O GLY 5 14.745 29.860 6.427
ATOM 38 N GLY 6 13.803 27.818 6.569
ATOM 39 H GLY 6 13.293 27.145 7.126
ATOM 40 CA GLY 6 14.156 27.442 5.211
ATOM 41 2HA GLY 6 13.735 26.467 4.975
ATOM 42 3HA GLY 6 13.767 28.181 4.508
ATOM 43 C GLY 6 15.668 27.378 5.051
ATOM 44 O GLY 6 16.399 27.248 6.035
ATOM 45 N GLY 7 16.125 27.418 3.799
ATOM 46 H GLY 7 15.476 27.507 3.022
ATOM 47 CA GLY 7 17.535 27.313 3.484
ATOM 48 2HA GLY 7 17.762 27.903 2.599
ATOM 49 3HA GLY 7 18.138 27.661 4.325
ATOM 50 C GLY 7 17.885 25.867 3.180
ATOM 51 O GLY 7 17.003 25.016 3.087
ATOM 52 N GLY 8 19.180 25.600 2.995
ATOM 53 H GLY 8 19.874 26.323 3.113
ATOM 54 CA GLY 8 19.638 24.252 2.731
ATOM 55 2HA GLY 8 20.618 24.121 3.196
ATOM 56 3HA GLY 8 18.919 23.540 3.139
ATOM 57 C GLY 8 19.775 23.998 1.233
ATOM 58 O GLY 8 19.632 22.854 0.802
ATOM 59 N GLY 9 19.889 25.054 0.420
ATOM 60 H GLY 9 19.915 24.896 -0.576
ATOM 61 CA GLY 9 20.135 26.407 0.879
ATOM 62 2HA GLY 9 20.546 26.389 1.888
ATOM 63 3HA GLY 9 20.840 26.886 0.198
ATOM 64 C GLY 9 18.852 27.224 0.880
ATOM 65 O GLY 9 17.814 26.754 1.344
ATOM 66 N GLY 10 18.948 28.486 0.459
ATOM 67 H GLY 10 18.127 29.072 0.452
ATOM 68 CA GLY 10 20.164 29.011 -0.139
ATOM 69 2HA GLY 10 20.866 28.201 -0.343
ATOM 70 3HA GLY 10 19.912 29.514 -1.074
ATOM 71 C GLY 10 20.843 30.039 0.760
ATOM 72 O GLY 10 20.386 30.306 1.870
ATOM 73 N GLY 11 21.911 30.653 0.241
ATOM 74 H GLY 11 22.407 31.352 0.775
ATOM 75 CA GLY 11 22.351 30.377 -1.114
ATOM 76 2HA GLY 11 22.207 29.318 -1.334
ATOM 77 3HA GLY 11 21.728 30.944 -1.806
ATOM 78 C GLY 11 23.813 30.754 -1.335
ATOM 79 O GLY 11 24.519 31.135 -0.400
ATOM 80 N GLY 12 24.260 30.606 -2.586
ATOM 81 H GLY 12 23.618 30.288 -3.297
ATOM 82 CA GLY 12 25.632 30.850 -2.993
ATOM 83 2HA GLY 12 26.315 30.661 -2.165
ATOM 84 3HA GLY 12 25.885 30.211 -3.841
ATOM 85 C GLY 12 25.805 32.293 -3.437
ATOM 86 O GLY 12 24.856 33.075 -3.415
ATOM 87 N GLY 13 27.021 32.657 -3.844
ATOM 88 H GLY 13 27.171 33.601 -4.169
ATOM 89 CA GLY 13 28.154 31.748 -3.877
ATOM 90 2HA GLY 13 27.801 30.719 -3.906
ATOM 91 3HA GLY 13 28.768 31.984 -4.746
ATOM 92 C GLY 13 29.005 31.918 -2.629
ATOM 93 O GLY 13 29.910 31.128 -2.371
ATOM 94 N GLY 14 28.653 32.905 -1.806
ATOM 95 H GLY 14 27.908 33.526 -2.068
ATOM 96 CA GLY 14 29.260 33.050 -0.500
ATOM 97 2HA GLY 14 30.023 32.278 -0.369
ATOM 98 3HA GLY 14 29.721 34.034 -0.430
ATOM 99 C GLY 14 28.189 32.935 0.577
ATOM 100 O GLY 14 26.997 33.023 0.275
ATOM 101 N GLY 15 28.609 32.862 1.840
ATOM 102 H GLY 15 29.597 32.851 2.043
ATOM 103 CA GLY 15 27.684 32.941 2.956
ATOM 104 2HA GLY 15 26.744 32.446 2.707
ATOM 105 3HA GLY 15 28.124 32.467 3.835
ATOM 106 C GLY 15 27.425 34.412 3.258
ATOM 107 O GLY 15 28.247 35.255 2.907
ATOM 108 N GLY 16 26.293 34.733 3.897
ATOM 109 H GLY 16 25.648 34.010 4.182
ATOM 110 CA GLY 16 25.977 36.111 4.222
ATOM 111 2HA GLY 16 26.878 36.721 4.161
ATOM 112 3HA GLY 16 25.261 36.497 3.500
ATOM 113 C GLY 16 25.350 36.217 5.603
ATOM 114 O GLY 16 24.686 35.290 6.059
ATOM 115 N CYS 17 25.483 37.392 6.222
ATOM 116 H CYS 17 26.024 38.126 5.785
ATOM 117 CA CYS 17 24.840 37.703 7.481
ATOM 118 HA CYS 17 24.128 38.510 7.317
ATOM 119 CB CYS 17 24.073 36.496 8.017
ATOM 120 2HB CYS 17 23.453 36.080 7.223
ATOM 121 3HB CYS 17 24.774 35.737 8.366
ATOM 122 SG CYS 17 23.012 37.054 9.382
ATOM 123 C CYS 17 25.901 38.168 8.469
ATOM 124 O CYS 17 27.089 38.150 8.157
ATOM 125 N NME 18 25.492 38.429 9.713
ATOM 126 H NME 18 24.508 38.396 9.941
ATOM 127 CH3 NME 18 26.427 38.688 10.785
ATOM 128 1HH3 NME 18 27.445 38.668 10.398
ATOM 129 2HH3 NME 18 26.215 39.664 11.219
ATOM 130 3HH3 NME 18 26.314 37.917 11.547
TER
END
Reference in a new issue View git blame Copy permalink