X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40034.pdb;h=bea1ac63efbfb84859b262d8f3270f19dc1a104f;hb=18c63d39bca6cb6b7e7c27be75162eb875f694c5;hp=919bb280fc7eae393baff50915a0faba0e9665a2;hpb=298a65597178e57aa648272bf623446205588842;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@034.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@034.pdb index 919bb28..bea1ac6 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@034.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@034.pdb @@ -1,43 +1,44 @@ -REMARK GM 34 e 5800855 m 23285 ENERGY -1.86488E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 -HELIX 2 H2 GLY 11 PRO 17 1 6 +REMARK GM 34 e 3307731 m 14091 ENERGY -2.12979E+02 +HELIX 1 H1 TYR 3 GLY 10 1 7 +SHEET 1 B1 2 GLY 11 SER 13 0 +SHEET 2 B1 2 ARG 16 PRO 18 -1 N PRO 18 O GLY 11 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 4.371 0.265 1.562 0.000 -ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.825 -5.685 0.361 0.000 -ATOM 5 CA TYR 3 1.499 -4.087 -2.809 0.000 -ATOM 6 CB TYR 3 0.611 -1.767 -2.855 0.000 -ATOM 7 CA ILE 4 4.068 -3.183 -5.458 0.000 -ATOM 8 CB ILE 4 4.239 -1.530 -6.085 0.000 -ATOM 9 CA GLN 5 6.640 -5.552 -3.970 0.000 -ATOM 10 CB GLN 5 7.404 -4.246 -2.319 0.000 -ATOM 11 CA TRP 6 3.981 -8.213 -3.428 0.000 -ATOM 12 CB TRP 6 3.103 -10.370 -2.262 0.000 -ATOM 13 CA LEU 7 2.500 -7.613 -6.876 0.000 -ATOM 14 CB LEU 7 0.962 -6.571 -6.324 0.000 -ATOM 15 CA LYS 8 5.954 -7.573 -8.461 0.000 -ATOM 16 CB LYS 8 6.765 -5.166 -8.392 0.000 -ATOM 17 CA ASP 9 6.877 -10.920 -6.915 0.000 -ATOM 18 CB ASP 9 6.998 -10.434 -5.281 0.000 -ATOM 19 CA GLY 10 4.870 -12.910 -9.454 0.000 -ATOM 20 CA GLY 11 1.481 -14.630 -9.461 0.000 -ATOM 21 CA PRO 12 2.407 -17.022 -6.657 0.000 -ATOM 22 CB PRO 12 3.534 -17.303 -7.335 0.000 -ATOM 23 CA SER 13 3.418 -14.124 -4.417 0.000 -ATOM 24 CB SER 13 3.963 -13.285 -4.985 0.000 -ATOM 25 CA SER 14 -0.007 -12.524 -4.807 0.000 -ATOM 26 CB SER 14 0.505 -11.598 -5.256 0.000 -ATOM 27 CA GLY 15 -1.833 -15.742 -3.939 0.000 -ATOM 28 CA ARG 16 0.276 -16.509 -0.873 0.000 -ATOM 29 CB ARG 16 2.789 -16.845 -2.514 0.000 -ATOM 30 CA PRO 17 0.308 -14.406 2.292 0.000 -ATOM 31 CB PRO 17 0.609 -15.626 2.773 0.000 -ATOM 32 CA PRO 18 2.065 -11.039 2.163 0.000 -ATOM 33 CB PRO 18 0.929 -10.613 2.742 0.000 -ATOM 34 CA PRO 19 5.429 -10.728 3.903 0.000 -ATOM 35 CB PRO 19 5.865 -10.451 2.661 0.000 -ATOM 36 CA SER 20 4.445 -7.503 5.655 0.000 -ATOM 37 CB SER 20 3.879 -6.744 5.002 0.000 +ATOM 2 CB ASN 1 4.285 1.406 0.790 0.000 +ATOM 3 CA LEU 2 4.040 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.339 -4.670 1.140 0.000 +ATOM 5 CA TYR 3 1.483 -4.121 -2.792 0.000 +ATOM 6 CB TYR 3 -0.452 -3.084 -3.955 0.000 +ATOM 7 CA ILE 4 2.582 -7.669 -3.593 0.000 +ATOM 8 CB ILE 4 4.084 -7.940 -2.685 0.000 +ATOM 9 CA GLN 5 0.665 -9.089 -0.635 0.000 +ATOM 10 CB GLN 5 2.136 -9.537 0.995 0.000 +ATOM 11 CA TRP 6 -2.327 -6.876 -1.401 0.000 +ATOM 12 CB TRP 6 -3.416 -4.511 -1.482 0.000 +ATOM 13 CA LEU 7 -2.314 -7.890 -5.063 0.000 +ATOM 14 CB LEU 7 -2.588 -6.466 -6.350 0.000 +ATOM 15 CA LYS 8 -1.668 -11.524 -4.159 0.000 +ATOM 16 CB LYS 8 -1.117 -11.754 -1.689 0.000 +ATOM 17 CA ASP 9 -4.827 -11.691 -2.054 0.000 +ATOM 18 CB ASP 9 -6.212 -11.735 -1.055 0.000 +ATOM 19 CA GLY 10 -7.109 -11.760 -5.092 0.000 +ATOM 20 CA GLY 11 -8.907 -14.724 -6.650 0.000 +ATOM 21 CA PRO 12 -8.049 -18.383 -6.092 0.000 +ATOM 22 CB PRO 12 -9.214 -18.570 -6.737 0.000 +ATOM 23 CA SER 13 -4.710 -19.381 -7.606 0.000 +ATOM 24 CB SER 13 -4.612 -20.470 -7.963 0.000 +ATOM 25 CA SER 14 -5.847 -17.991 -10.955 0.000 +ATOM 26 CB SER 14 -6.989 -17.903 -11.054 0.000 +ATOM 27 CA GLY 15 -5.336 -14.436 -9.713 0.000 +ATOM 28 CA ARG 16 -3.948 -14.966 -6.216 0.000 +ATOM 29 CB ARG 16 -1.567 -14.140 -7.881 0.000 +ATOM 30 CA PRO 17 -5.659 -16.219 -3.063 0.000 +ATOM 31 CB PRO 17 -4.631 -15.591 -2.464 0.000 +ATOM 32 CA PRO 18 -9.049 -14.847 -2.031 0.000 +ATOM 33 CB PRO 18 -9.530 -15.961 -2.612 0.000 +ATOM 34 CA PRO 19 -9.802 -14.405 1.668 0.000 +ATOM 35 CB PRO 19 -10.243 -13.192 1.288 0.000 +ATOM 36 CA SER 20 -12.462 -17.118 1.658 0.000 +ATOM 37 CB SER 20 -13.138 -17.165 0.729 0.000 TER CONECT 1 3 2 CONECT 3 5 4