X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40040.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40040.pdb;h=f55543b7dc44a615886a5e7a3c7a14a3fd6fe7ad;hp=eef0e05de218fb577136b187d312a8c83f1b5410;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@040.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@040.pdb index eef0e05..f55543b 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@040.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@040.pdb @@ -1,42 +1,44 @@ -REMARK GM 40 e 8290105 m 33347 ENERGY -1.86523E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 40 e 3780240 m 15760 ENERGY -1.85146E+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 4.369 0.266 1.563 0.000 +ATOM 2 CB ASN 1 4.371 0.279 1.559 0.000 ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.810 -5.682 0.371 0.000 -ATOM 5 CA TYR 3 1.477 -4.088 -2.789 0.000 -ATOM 6 CB TYR 3 0.570 -1.776 -2.822 0.000 -ATOM 7 CA ILE 4 4.026 -3.182 -5.458 0.000 -ATOM 8 CB ILE 4 4.196 -1.530 -6.087 0.000 -ATOM 9 CA GLN 5 6.599 -5.578 -4.016 0.000 -ATOM 10 CB GLN 5 7.348 -6.460 -2.098 0.000 -ATOM 11 CA TRP 6 3.928 -8.222 -3.452 0.000 -ATOM 12 CB TRP 6 3.170 -10.402 -2.244 0.000 -ATOM 13 CA LEU 7 2.403 -7.596 -6.875 0.000 -ATOM 14 CB LEU 7 0.879 -6.546 -6.297 0.000 -ATOM 15 CA LYS 8 5.834 -7.562 -8.509 0.000 -ATOM 16 CB LYS 8 6.634 -5.150 -8.484 0.000 -ATOM 17 CA ASP 9 6.756 -10.932 -7.015 0.000 -ATOM 18 CB ASP 9 6.933 -10.492 -5.373 0.000 -ATOM 19 CA GLY 10 4.639 -12.876 -9.500 0.000 -ATOM 20 CA GLY 11 1.238 -14.567 -9.381 0.000 -ATOM 21 CA PRO 12 2.263 -16.997 -6.645 0.000 -ATOM 22 CB PRO 12 3.357 -17.279 -7.373 0.000 -ATOM 23 CA SER 13 3.394 -14.132 -4.420 0.000 -ATOM 24 CB SER 13 3.899 -13.287 -5.014 0.000 -ATOM 25 CA SER 14 -0.048 -12.531 -4.595 0.000 -ATOM 26 CB SER 14 0.420 -11.595 -5.072 0.000 -ATOM 27 CA GLY 15 -1.818 -15.757 -3.648 0.000 -ATOM 28 CA ARG 16 0.492 -16.568 -0.743 0.000 -ATOM 29 CB ARG 16 2.910 -16.877 -2.526 0.000 -ATOM 30 CA PRO 17 0.741 -14.510 2.442 0.000 -ATOM 31 CB PRO 17 1.125 -15.724 2.874 0.000 -ATOM 32 CA PRO 18 2.380 -11.089 2.214 0.000 -ATOM 33 CB PRO 18 1.279 -10.710 2.886 0.000 -ATOM 34 CA PRO 19 5.879 -10.696 3.644 0.000 -ATOM 35 CB PRO 19 6.196 -10.289 2.402 0.000 -ATOM 36 CA SER 20 4.953 -7.551 5.564 0.000 -ATOM 37 CB SER 20 4.309 -6.797 4.982 0.000 +ATOM 4 CB LEU 2 4.018 -5.723 0.181 0.000 +ATOM 5 CA TYR 3 1.509 -4.084 -2.819 0.000 +ATOM 6 CB TYR 3 0.559 -1.789 -2.834 0.000 +ATOM 7 CA ILE 4 4.131 -3.345 -5.467 0.000 +ATOM 8 CB ILE 4 4.380 -1.728 -6.158 0.000 +ATOM 9 CA GLN 5 6.557 -5.840 -3.940 0.000 +ATOM 10 CB GLN 5 7.514 -4.480 -2.439 0.000 +ATOM 11 CA TRP 6 3.742 -8.326 -3.358 0.000 +ATOM 12 CB TRP 6 4.546 -10.728 -2.749 0.000 +ATOM 13 CA LEU 7 2.317 -7.711 -6.827 0.000 +ATOM 14 CB LEU 7 0.917 -6.427 -6.439 0.000 +ATOM 15 CA LYS 8 5.787 -7.850 -8.369 0.000 +ATOM 16 CB LYS 8 6.732 -5.491 -8.386 0.000 +ATOM 17 CA ASP 9 6.463 -11.274 -6.866 0.000 +ATOM 18 CB ASP 9 7.447 -10.863 -5.531 0.000 +ATOM 19 CA GLY 10 3.294 -12.788 -8.317 0.000 +ATOM 20 CA GLY 11 2.764 -14.932 -11.409 0.000 +ATOM 21 CA PRO 12 5.238 -15.382 -14.258 0.000 +ATOM 22 CB PRO 12 4.375 -15.839 -15.182 0.000 +ATOM 23 CA SER 13 5.624 -12.174 -16.258 0.000 +ATOM 24 CB SER 13 5.900 -12.288 -17.369 0.000 +ATOM 25 CA SER 14 1.852 -12.000 -16.680 0.000 +ATOM 26 CB SER 14 1.289 -12.996 -16.564 0.000 +ATOM 27 CA GLY 15 1.462 -10.759 -13.109 0.000 +ATOM 28 CA ARG 16 5.073 -10.540 -11.945 0.000 +ATOM 29 CB ARG 16 3.433 -8.170 -11.039 0.000 +ATOM 30 CA PRO 17 7.541 -13.311 -11.128 0.000 +ATOM 31 CB PRO 17 8.184 -12.315 -10.492 0.000 +ATOM 32 CA PRO 18 6.439 -16.270 -9.014 0.000 +ATOM 33 CB PRO 18 6.431 -16.837 -10.234 0.000 +ATOM 34 CA PRO 19 8.165 -16.868 -5.682 0.000 +ATOM 35 CB PRO 19 7.598 -15.726 -5.253 0.000 +ATOM 36 CA SER 20 8.670 -20.570 -6.377 0.000 +ATOM 37 CB SER 20 7.798 -21.102 -6.903 0.000 TER CONECT 1 3 2 CONECT 3 5 4