X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40029.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40029.pdb;h=0b62602c25ef3e84cd5932e9960958d866b3a991;hp=75566b6a7546d2854f658c1cd0a22112b863b54b;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@029.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@029.pdb index 75566b6..0b62602 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@029.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@029.pdb @@ -1,44 +1,44 @@ -REMARK GM 29 e 2134365 m 8644 ENERGY -1.83631E+02 -HELIX 1 H1 TYR 3 GLY 10 1 7 +REMARK GM 29 e 2576904 m 10754 ENERGY -2.12617E+02 +HELIX 1 H1 TYR 3 ASP 9 1 6 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 5.347 0.511 0.426 0.000 +ATOM 2 CB ASN 1 5.357 0.448 0.458 0.000 ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.986 -5.712 0.266 0.000 -ATOM 5 CA TYR 3 1.480 -4.088 -2.791 0.000 -ATOM 6 CB TYR 3 0.471 -1.818 -2.800 0.000 -ATOM 7 CA ILE 4 4.056 -3.275 -5.464 0.000 -ATOM 8 CB ILE 4 4.252 -1.642 -6.135 0.000 -ATOM 9 CA GLN 5 6.547 -5.747 -4.008 0.000 -ATOM 10 CB GLN 5 7.337 -6.929 -2.277 0.000 -ATOM 11 CA TRP 6 3.775 -8.265 -3.361 0.000 -ATOM 12 CB TRP 6 4.661 -10.620 -2.684 0.000 -ATOM 13 CA LEU 7 2.273 -7.677 -6.802 0.000 -ATOM 14 CB LEU 7 0.866 -6.397 -6.424 0.000 -ATOM 15 CA LYS 8 5.712 -7.774 -8.415 0.000 -ATOM 16 CB LYS 8 6.384 -5.339 -8.686 0.000 -ATOM 17 CA ASP 9 6.465 -11.183 -6.912 0.000 -ATOM 18 CB ASP 9 7.460 -10.820 -5.571 0.000 -ATOM 19 CA GLY 10 3.304 -12.744 -8.330 0.000 -ATOM 20 CA GLY 11 2.765 -14.885 -11.424 0.000 -ATOM 21 CA PRO 12 5.228 -15.309 -14.287 0.000 -ATOM 22 CB PRO 12 4.517 -16.440 -14.447 0.000 -ATOM 23 CA SER 13 5.699 -12.106 -16.276 0.000 -ATOM 24 CB SER 13 5.994 -12.217 -17.382 0.000 -ATOM 25 CA SER 14 1.932 -11.858 -16.715 0.000 -ATOM 26 CB SER 14 1.372 -12.854 -16.590 0.000 -ATOM 27 CA GLY 15 1.542 -10.669 -13.127 0.000 -ATOM 28 CA ARG 16 5.159 -10.517 -11.971 0.000 -ATOM 29 CB ARG 16 7.157 -9.786 -14.114 0.000 -ATOM 30 CA PRO 17 7.568 -13.332 -11.127 0.000 -ATOM 31 CB PRO 17 8.258 -12.311 -10.589 0.000 -ATOM 32 CA PRO 18 6.406 -16.248 -8.985 0.000 -ATOM 33 CB PRO 18 6.567 -16.892 -10.155 0.000 -ATOM 34 CA PRO 19 8.044 -16.787 -5.599 0.000 -ATOM 35 CB PRO 19 7.444 -15.645 -5.221 0.000 -ATOM 36 CA SER 20 8.518 -20.511 -6.193 0.000 -ATOM 37 CB SER 20 7.653 -21.042 -6.734 0.000 +ATOM 4 CB LEU 2 5.455 -4.577 1.073 0.000 +ATOM 5 CA TYR 3 1.398 -4.127 -2.708 0.000 +ATOM 6 CB TYR 3 -0.630 -3.166 -3.773 0.000 +ATOM 7 CA ILE 4 2.512 -7.651 -3.595 0.000 +ATOM 8 CB ILE 4 4.080 -7.815 -2.778 0.000 +ATOM 9 CA GLN 5 0.628 -9.149 -0.654 0.000 +ATOM 10 CB GLN 5 1.155 -8.714 1.479 0.000 +ATOM 11 CA TRP 6 -2.389 -6.947 -1.353 0.000 +ATOM 12 CB TRP 6 -3.938 -4.870 -1.080 0.000 +ATOM 13 CA LEU 7 -2.487 -7.976 -5.010 0.000 +ATOM 14 CB LEU 7 -2.661 -6.530 -6.290 0.000 +ATOM 15 CA LYS 8 -2.158 -11.649 -4.092 0.000 +ATOM 16 CB LYS 8 -0.045 -11.275 -2.730 0.000 +ATOM 17 CA ASP 9 -5.408 -11.598 -2.123 0.000 +ATOM 18 CB ASP 9 -6.813 -11.512 -1.155 0.000 +ATOM 19 CA GLY 10 -7.531 -10.805 -5.174 0.000 +ATOM 20 CA GLY 11 -10.863 -12.252 -6.289 0.000 +ATOM 21 CA PRO 12 -11.580 -15.776 -7.516 0.000 +ATOM 22 CB PRO 12 -12.835 -15.414 -7.192 0.000 +ATOM 23 CA SER 13 -8.953 -16.612 -10.130 0.000 +ATOM 24 CB SER 13 -9.335 -16.974 -11.153 0.000 +ATOM 25 CA SER 14 -8.633 -12.957 -11.118 0.000 +ATOM 26 CB SER 14 -9.261 -12.310 -10.404 0.000 +ATOM 27 CA GLY 15 -5.547 -12.526 -8.944 0.000 +ATOM 28 CA ARG 16 -5.614 -15.326 -6.375 0.000 +ATOM 29 CB ARG 16 -4.911 -14.808 -3.484 0.000 +ATOM 30 CA PRO 17 -8.497 -16.562 -4.232 0.000 +ATOM 31 CB PRO 17 -7.751 -17.681 -4.267 0.000 +ATOM 32 CA PRO 18 -10.037 -14.182 -1.701 0.000 +ATOM 33 CB PRO 18 -11.138 -14.432 -2.432 0.000 +ATOM 34 CA PRO 19 -9.487 -14.927 1.985 0.000 +ATOM 35 CB PRO 19 -8.184 -14.721 1.720 0.000 +ATOM 36 CA SER 20 -13.077 -14.092 2.907 0.000 +ATOM 37 CB SER 20 -13.529 -13.157 2.415 0.000 TER CONECT 1 3 2 CONECT 3 5 4