X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40042.pdb;h=ea270948b833be220310c9e98e8e652f466aa6b5;hb=146d1178adc71d967a52adc479882027921b4221;hp=faf84b3b131847c93d596172540fc3d46a5304ae;hpb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@042.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@042.pdb index faf84b3..ea27094 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@042.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@042.pdb @@ -1,44 +1,44 @@ -REMARK GM 42 e 4892334 m 20608 ENERGY -1.85156E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 42 e 5020620 m 21933 ENERGY -2.13441E+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 5.353 0.503 0.415 0.000 -ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 4.031 -5.731 0.000 0.000 -ATOM 5 CA TYR 3 1.518 -4.080 -2.826 0.000 -ATOM 6 CB TYR 3 0.555 -1.796 -2.672 0.000 -ATOM 7 CA ILE 4 4.113 -3.171 -5.448 0.000 -ATOM 8 CB ILE 4 4.331 -1.520 -6.064 0.000 -ATOM 9 CA GLN 5 6.590 -5.687 -4.042 0.000 -ATOM 10 CB GLN 5 7.522 -4.338 -2.516 0.000 -ATOM 11 CA TRP 6 3.827 -8.257 -3.593 0.000 -ATOM 12 CB TRP 6 4.653 -10.689 -3.155 0.000 -ATOM 13 CA LEU 7 2.396 -7.499 -7.031 0.000 -ATOM 14 CB LEU 7 0.967 -6.278 -6.555 0.000 -ATOM 15 CA LYS 8 5.870 -7.491 -8.570 0.000 -ATOM 16 CB LYS 8 6.782 -5.122 -8.445 0.000 -ATOM 17 CA ASP 9 6.607 -10.979 -7.256 0.000 -ATOM 18 CB ASP 9 7.584 -10.619 -5.901 0.000 -ATOM 19 CA GLY 10 3.464 -12.468 -8.786 0.000 -ATOM 20 CA GLY 11 2.966 -14.446 -11.992 0.000 -ATOM 21 CA PRO 12 5.438 -14.687 -14.868 0.000 -ATOM 22 CB PRO 12 4.580 -15.108 -15.814 0.000 -ATOM 23 CA SER 13 5.754 -11.365 -16.686 0.000 -ATOM 24 CB SER 13 6.026 -11.410 -17.802 0.000 -ATOM 25 CA SER 14 1.977 -11.238 -17.083 0.000 -ATOM 26 CB SER 14 1.434 -12.250 -17.020 0.000 -ATOM 27 CA GLY 15 1.581 -10.205 -13.448 0.000 -ATOM 28 CA ARG 16 5.192 -9.986 -12.285 0.000 -ATOM 29 CB ARG 16 3.517 -7.696 -11.249 0.000 -ATOM 30 CA PRO 17 7.713 -12.753 -11.632 0.000 -ATOM 31 CB PRO 17 8.341 -11.783 -10.945 0.000 -ATOM 32 CA PRO 18 6.674 -15.845 -9.682 0.000 -ATOM 33 CB PRO 18 6.666 -16.342 -10.932 0.000 -ATOM 34 CA PRO 19 8.439 -16.606 -6.405 0.000 -ATOM 35 CB PRO 19 7.864 -15.497 -5.907 0.000 -ATOM 36 CA SER 20 8.989 -20.255 -7.312 0.000 -ATOM 37 CB SER 20 8.118 -20.769 -7.861 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 5.298 -4.664 1.192 0.000 +ATOM 5 CA TYR 3 1.580 -4.116 -2.877 0.000 +ATOM 6 CB TYR 3 -0.316 -3.079 -4.102 0.000 +ATOM 7 CA ILE 4 2.708 -7.661 -3.650 0.000 +ATOM 8 CB ILE 4 4.177 -7.927 -2.688 0.000 +ATOM 9 CA GLN 5 0.699 -9.090 -0.758 0.000 +ATOM 10 CB GLN 5 2.101 -9.537 0.931 0.000 +ATOM 11 CA TRP 6 -2.270 -6.879 -1.615 0.000 +ATOM 12 CB TRP 6 -3.342 -4.507 -1.723 0.000 +ATOM 13 CA LEU 7 -2.136 -7.884 -5.277 0.000 +ATOM 14 CB LEU 7 -2.373 -6.458 -6.570 0.000 +ATOM 15 CA LYS 8 -1.509 -11.518 -4.361 0.000 +ATOM 16 CB LYS 8 -1.062 -11.765 -1.872 0.000 +ATOM 17 CA ASP 9 -4.732 -11.697 -2.356 0.000 +ATOM 18 CB ASP 9 -6.155 -11.728 -1.410 0.000 +ATOM 19 CA GLY 10 -6.921 -11.736 -5.461 0.000 +ATOM 20 CA GLY 11 -8.678 -14.688 -7.085 0.000 +ATOM 21 CA PRO 12 -7.873 -18.353 -6.481 0.000 +ATOM 22 CB PRO 12 -8.542 -18.845 -7.539 0.000 +ATOM 23 CA SER 13 -4.528 -19.279 -8.029 0.000 +ATOM 24 CB SER 13 -4.424 -20.355 -8.421 0.000 +ATOM 25 CA SER 14 -5.659 -17.790 -11.338 0.000 +ATOM 26 CB SER 14 -6.799 -17.664 -11.424 0.000 +ATOM 27 CA GLY 15 -5.037 -14.278 -10.026 0.000 +ATOM 28 CA ARG 16 -3.723 -14.925 -6.519 0.000 +ATOM 29 CB ARG 16 -1.289 -14.117 -8.114 0.000 +ATOM 30 CA PRO 17 -5.548 -16.214 -3.446 0.000 +ATOM 31 CB PRO 17 -4.548 -15.593 -2.795 0.000 +ATOM 32 CA PRO 18 -8.955 -14.857 -2.451 0.000 +ATOM 33 CB PRO 18 -9.443 -15.820 -3.254 0.000 +ATOM 34 CA PRO 19 -10.125 -15.096 1.156 0.000 +ATOM 35 CB PRO 19 -9.978 -13.759 1.181 0.000 +ATOM 36 CA SER 20 -13.640 -16.141 0.160 0.000 +ATOM 37 CB SER 20 -14.107 -15.583 -0.731 0.000 TER CONECT 1 3 2 CONECT 3 5 4