X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40050.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40050.pdb;h=93b3c0baa3ca1625ecf51beeb6d405c80298eb12;hp=50bf9399efa4b9baeab137ea456ff5aa947569d4;hb=146d1178adc71d967a52adc479882027921b4221;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@050.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@050.pdb index 50bf939..93b3c0b 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@050.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@050.pdb @@ -1,44 +1,44 @@ -REMARK GM 50 e 6365497 m 27046 ENERGY -1.85201E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 50 e 5859169 m 25807 ENERGY -2.13656E+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 5.352 0.503 0.417 0.000 -ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.057 -5.731 -0.053 0.000 -ATOM 5 CA TYR 3 1.506 -4.080 -2.815 0.000 -ATOM 6 CB TYR 3 0.570 -1.786 -2.648 0.000 -ATOM 7 CA ILE 4 4.087 -3.158 -5.448 0.000 -ATOM 8 CB ILE 4 4.306 -1.511 -6.073 0.000 -ATOM 9 CA GLN 5 6.578 -5.668 -4.057 0.000 -ATOM 10 CB GLN 5 7.521 -4.295 -2.559 0.000 -ATOM 11 CA TRP 6 3.831 -8.260 -3.636 0.000 -ATOM 12 CB TRP 6 4.721 -10.699 -3.417 0.000 -ATOM 13 CA LEU 7 2.402 -7.479 -7.069 0.000 -ATOM 14 CB LEU 7 0.958 -6.304 -6.524 0.000 -ATOM 15 CA LYS 8 5.876 -7.469 -8.607 0.000 -ATOM 16 CB LYS 8 6.703 -5.066 -8.573 0.000 -ATOM 17 CA ASP 9 6.650 -10.917 -7.211 0.000 -ATOM 18 CB ASP 9 7.773 -10.741 -5.935 0.000 -ATOM 19 CA GLY 10 3.501 -12.466 -8.668 0.000 -ATOM 20 CA GLY 11 3.004 -14.564 -11.797 0.000 -ATOM 21 CA PRO 12 5.494 -14.900 -14.648 0.000 -ATOM 22 CB PRO 12 4.644 -15.381 -15.572 0.000 -ATOM 23 CA SER 13 5.734 -11.652 -16.605 0.000 -ATOM 24 CB SER 13 5.998 -11.739 -17.721 0.000 -ATOM 25 CA SER 14 1.952 -11.608 -16.972 0.000 -ATOM 26 CB SER 14 1.431 -12.627 -16.860 0.000 -ATOM 27 CA GLY 15 1.568 -10.425 -13.381 0.000 -ATOM 28 CA ARG 16 5.192 -10.095 -12.290 0.000 -ATOM 29 CB ARG 16 3.492 -7.818 -11.269 0.000 -ATOM 30 CA PRO 17 7.729 -12.813 -11.503 0.000 -ATOM 31 CB PRO 17 8.369 -11.791 -10.907 0.000 -ATOM 32 CA PRO 18 6.746 -15.797 -9.365 0.000 -ATOM 33 CB PRO 18 6.539 -16.351 -10.573 0.000 -ATOM 34 CA PRO 19 9.205 -17.036 -6.747 0.000 -ATOM 35 CB PRO 19 8.693 -16.101 -5.926 0.000 -ATOM 36 CA SER 20 9.779 -20.333 -8.547 0.000 -ATOM 37 CB SER 20 8.853 -20.771 -9.070 0.000 +ATOM 2 CB ASN 1 4.378 0.213 1.567 0.000 +ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.296 -4.667 1.191 0.000 +ATOM 5 CA TYR 3 1.571 -4.116 -2.870 0.000 +ATOM 6 CB TYR 3 -0.322 -3.076 -4.096 0.000 +ATOM 7 CA ILE 4 2.692 -7.664 -3.640 0.000 +ATOM 8 CB ILE 4 4.164 -7.933 -2.683 0.000 +ATOM 9 CA GLN 5 0.686 -9.086 -0.743 0.000 +ATOM 10 CB GLN 5 2.108 -9.554 0.923 0.000 +ATOM 11 CA TRP 6 -2.282 -6.872 -1.599 0.000 +ATOM 12 CB TRP 6 -3.349 -4.498 -1.708 0.000 +ATOM 13 CA LEU 7 -2.154 -7.880 -5.261 0.000 +ATOM 14 CB LEU 7 -2.389 -6.456 -6.556 0.000 +ATOM 15 CA LYS 8 -1.533 -11.514 -4.342 0.000 +ATOM 16 CB LYS 8 -1.076 -11.760 -1.855 0.000 +ATOM 17 CA ASP 9 -4.756 -11.687 -2.335 0.000 +ATOM 18 CB ASP 9 -6.170 -11.737 -1.377 0.000 +ATOM 19 CA GLY 10 -6.945 -11.722 -5.441 0.000 +ATOM 20 CA GLY 11 -8.699 -14.672 -7.072 0.000 +ATOM 21 CA PRO 12 -7.896 -18.338 -6.477 0.000 +ATOM 22 CB PRO 12 -8.569 -18.825 -7.535 0.000 +ATOM 23 CA SER 13 -4.549 -19.254 -8.026 0.000 +ATOM 24 CB SER 13 -4.443 -20.328 -8.422 0.000 +ATOM 25 CA SER 14 -5.679 -17.753 -11.329 0.000 +ATOM 26 CB SER 14 -6.819 -17.629 -11.415 0.000 +ATOM 27 CA GLY 15 -5.065 -14.246 -10.002 0.000 +ATOM 28 CA ARG 16 -3.755 -14.911 -6.498 0.000 +ATOM 29 CB ARG 16 -1.319 -14.110 -8.093 0.000 +ATOM 30 CA PRO 17 -5.569 -16.202 -3.418 0.000 +ATOM 31 CB PRO 17 -4.565 -15.583 -2.772 0.000 +ATOM 32 CA PRO 18 -8.973 -14.818 -2.449 0.000 +ATOM 33 CB PRO 18 -9.425 -15.848 -3.187 0.000 +ATOM 34 CA PRO 19 -9.860 -14.552 1.236 0.000 +ATOM 35 CB PRO 19 -10.227 -13.300 0.908 0.000 +ATOM 36 CA SER 20 -12.579 -17.194 0.981 0.000 +ATOM 37 CB SER 20 -13.220 -17.176 0.026 0.000 TER CONECT 1 3 2 CONECT 3 5 4