X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40034.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40034.pdb;h=bea1ac63efbfb84859b262d8f3270f19dc1a104f;hp=ef804dada5efddcb6994d9b5f4dd4e04fa5bb40a;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@034.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@034.pdb index ef804da..bea1ac6 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@034.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@034.pdb @@ -1,44 +1,44 @@ -REMARK GM 34 e 2623744 m 10743 ENERGY -1.84168E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +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 5.440 0.354 -0.148 0.000 -ATOM 3 CA LEU 2 4.044 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.173 -5.722 -0.142 0.000 -ATOM 5 CA TYR 3 3.941 -3.917 -3.797 0.000 -ATOM 6 CB TYR 3 2.865 -1.700 -4.106 0.000 -ATOM 7 CA ILE 4 7.504 -2.627 -4.080 0.000 -ATOM 8 CB ILE 4 7.885 -0.899 -4.234 0.000 -ATOM 9 CA GLN 5 8.744 -5.203 -1.577 0.000 -ATOM 10 CB GLN 5 8.305 -3.913 0.201 0.000 -ATOM 11 CA TRP 6 6.606 -7.893 -3.198 0.000 -ATOM 12 CB TRP 6 7.147 -10.370 -3.796 0.000 -ATOM 13 CA LEU 7 7.716 -6.845 -6.678 0.000 -ATOM 14 CB LEU 7 6.136 -5.817 -7.133 0.000 -ATOM 15 CA LYS 8 11.335 -6.613 -5.545 0.000 -ATOM 16 CB LYS 8 11.687 -4.163 -4.968 0.000 -ATOM 17 CA ASP 9 11.255 -10.126 -4.099 0.000 -ATOM 18 CB ASP 9 10.881 -10.147 -2.431 0.000 -ATOM 19 CA GLY 10 9.842 -11.656 -7.277 0.000 -ATOM 20 CA GLY 11 11.540 -13.608 -10.060 0.000 -ATOM 21 CA PRO 12 15.275 -13.699 -10.753 0.000 -ATOM 22 CB PRO 12 15.210 -14.139 -12.022 0.000 -ATOM 23 CA SER 13 16.490 -10.330 -12.023 0.000 -ATOM 24 CB SER 13 17.388 -10.343 -12.741 0.000 -ATOM 25 CA SER 14 13.739 -10.335 -14.645 0.000 -ATOM 26 CB SER 14 13.306 -11.368 -14.903 0.000 -ATOM 27 CA GLY 15 11.171 -9.337 -12.028 0.000 -ATOM 28 CA ARG 16 13.300 -9.042 -8.894 0.000 -ATOM 29 CB ARG 16 11.241 -6.845 -9.118 0.000 -ATOM 30 CA PRO 17 14.966 -11.763 -6.829 0.000 -ATOM 31 CB PRO 17 15.086 -10.755 -5.946 0.000 -ATOM 32 CA PRO 18 13.009 -14.874 -5.865 0.000 -ATOM 33 CB PRO 18 13.734 -15.363 -6.886 0.000 -ATOM 34 CA PRO 19 12.535 -15.636 -2.172 0.000 -ATOM 35 CB PRO 19 11.330 -15.050 -2.287 0.000 -ATOM 36 CA SER 20 13.109 -19.360 -2.668 0.000 -ATOM 37 CB SER 20 12.617 -19.813 -3.603 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