X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40038.pdb;h=6d1fcaaa2f75ef6a7f811376d8ddf129e263c532;hb=9f2b14c814d6347300890ec3a35a8cbc283eafe5;hp=5d0f281590dfbd628ff003f28b23d84be761d842;hpb=973e30c3fc3444f4e49450c68a510ce149896509;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@038.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@038.pdb index 5d0f281..6d1fcaa 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@038.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@038.pdb @@ -1,42 +1,44 @@ -REMARK GM 38 e 7978310 m 32097 ENERGY -1.86522E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 38 e 3857759 m 16619 ENERGY -2.13252E+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 4.378 0.214 1.567 0.000 ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.809 -5.681 0.370 0.000 -ATOM 5 CA TYR 3 1.477 -4.088 -2.789 0.000 -ATOM 6 CB TYR 3 0.568 -1.777 -2.821 0.000 -ATOM 7 CA ILE 4 4.026 -3.181 -5.458 0.000 -ATOM 8 CB ILE 4 4.196 -1.529 -6.087 0.000 -ATOM 9 CA GLN 5 6.599 -5.576 -4.016 0.000 -ATOM 10 CB GLN 5 7.346 -6.463 -2.099 0.000 -ATOM 11 CA TRP 6 3.929 -8.221 -3.452 0.000 -ATOM 12 CB TRP 6 3.178 -10.404 -2.245 0.000 -ATOM 13 CA LEU 7 2.403 -7.596 -6.875 0.000 -ATOM 14 CB LEU 7 0.880 -6.545 -6.297 0.000 -ATOM 15 CA LYS 8 5.834 -7.560 -8.509 0.000 -ATOM 16 CB LYS 8 6.637 -5.149 -8.480 0.000 -ATOM 17 CA ASP 9 6.756 -10.931 -7.017 0.000 -ATOM 18 CB ASP 9 6.934 -10.494 -5.375 0.000 -ATOM 19 CA GLY 10 4.638 -12.873 -9.503 0.000 -ATOM 20 CA GLY 11 1.237 -14.564 -9.383 0.000 -ATOM 21 CA PRO 12 2.262 -16.996 -6.648 0.000 -ATOM 22 CB PRO 12 3.357 -17.277 -7.377 0.000 -ATOM 23 CA SER 13 3.395 -14.132 -4.423 0.000 -ATOM 24 CB SER 13 3.899 -13.286 -5.017 0.000 -ATOM 25 CA SER 14 -0.047 -12.531 -4.594 0.000 -ATOM 26 CB SER 14 0.421 -11.593 -5.067 0.000 -ATOM 27 CA GLY 15 -1.817 -15.758 -3.648 0.000 -ATOM 28 CA ARG 16 0.499 -16.573 -0.747 0.000 -ATOM 29 CB ARG 16 2.917 -16.877 -2.531 0.000 -ATOM 30 CA PRO 17 0.755 -14.519 2.440 0.000 -ATOM 31 CB PRO 17 1.143 -15.733 2.868 0.000 -ATOM 32 CA PRO 18 2.385 -11.094 2.211 0.000 -ATOM 33 CB PRO 18 1.289 -10.718 2.894 0.000 -ATOM 34 CA PRO 19 5.889 -10.695 3.626 0.000 -ATOM 35 CB PRO 19 6.196 -10.295 2.379 0.000 -ATOM 36 CA SER 20 4.964 -7.555 5.557 0.000 -ATOM 37 CB SER 20 4.315 -6.802 4.979 0.000 +ATOM 4 CB LEU 2 5.299 -4.662 1.193 0.000 +ATOM 5 CA TYR 3 1.575 -4.115 -2.873 0.000 +ATOM 6 CB TYR 3 -0.324 -3.080 -4.095 0.000 +ATOM 7 CA ILE 4 2.701 -7.661 -3.647 0.000 +ATOM 8 CB ILE 4 4.170 -7.929 -2.684 0.000 +ATOM 9 CA GLN 5 0.692 -9.090 -0.755 0.000 +ATOM 10 CB GLN 5 2.097 -9.525 0.934 0.000 +ATOM 11 CA TRP 6 -2.277 -6.878 -1.612 0.000 +ATOM 12 CB TRP 6 -3.366 -4.514 -1.724 0.000 +ATOM 13 CA LEU 7 -2.145 -7.884 -5.274 0.000 +ATOM 14 CB LEU 7 -2.373 -6.458 -6.569 0.000 +ATOM 15 CA LYS 8 -1.524 -11.519 -4.358 0.000 +ATOM 16 CB LYS 8 -1.052 -11.753 -1.872 0.000 +ATOM 17 CA ASP 9 -4.748 -11.695 -2.355 0.000 +ATOM 18 CB ASP 9 -6.165 -11.742 -1.401 0.000 +ATOM 19 CA GLY 10 -6.932 -11.762 -5.464 0.000 +ATOM 20 CA GLY 11 -8.674 -14.725 -7.085 0.000 +ATOM 21 CA PRO 12 -7.828 -18.384 -6.507 0.000 +ATOM 22 CB PRO 12 -8.971 -18.572 -7.191 0.000 +ATOM 23 CA SER 13 -4.439 -19.372 -7.915 0.000 +ATOM 24 CB SER 13 -4.328 -20.461 -8.270 0.000 +ATOM 25 CA SER 14 -5.471 -17.978 -11.296 0.000 +ATOM 26 CB SER 14 -6.609 -17.892 -11.431 0.000 +ATOM 27 CA GLY 15 -5.007 -14.425 -10.032 0.000 +ATOM 28 CA ARG 16 -3.731 -14.960 -6.493 0.000 +ATOM 29 CB ARG 16 -1.299 -14.129 -8.079 0.000 +ATOM 30 CA PRO 17 -5.540 -16.223 -3.399 0.000 +ATOM 31 CB PRO 17 -4.534 -15.595 -2.766 0.000 +ATOM 32 CA PRO 18 -8.964 -14.859 -2.473 0.000 +ATOM 33 CB PRO 18 -9.425 -15.970 -3.074 0.000 +ATOM 34 CA PRO 19 -9.844 -14.439 1.200 0.000 +ATOM 35 CB PRO 19 -10.262 -13.221 0.811 0.000 +ATOM 36 CA SER 20 -12.499 -17.154 1.083 0.000 +ATOM 37 CB SER 20 -13.141 -17.199 0.130 0.000 TER CONECT 1 3 2 CONECT 3 5 4