X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40043.pdb;h=a50d943422cd655e54c720e7ec4039a15cf12e2f;hb=dea2e7e9c8a159fba253863186d91d90930f17c6;hp=470c3a4a95c76bde3acd9e9f37f57ca14a03923e;hpb=973e30c3fc3444f4e49450c68a510ce149896509;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@043.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@043.pdb index 470c3a4..a50d943 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@043.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@043.pdb @@ -1,42 +1,44 @@ -REMARK GM 43 e 9760108 m 39640 ENERGY -1.86523E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 43 e 5188792 m 22729 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 4.369 0.266 1.563 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 3.810 -5.682 0.370 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 -6.461 -2.098 0.000 -ATOM 11 CA TRP 6 3.928 -8.222 -3.452 0.000 -ATOM 12 CB TRP 6 3.171 -10.402 -2.245 0.000 -ATOM 13 CA LEU 7 2.403 -7.596 -6.876 0.000 -ATOM 14 CB LEU 7 0.879 -6.546 -6.296 0.000 -ATOM 15 CA LYS 8 5.834 -7.561 -8.509 0.000 -ATOM 16 CB LYS 8 6.633 -5.150 -8.484 0.000 -ATOM 17 CA ASP 9 6.755 -10.932 -7.015 0.000 -ATOM 18 CB ASP 9 6.933 -10.492 -5.373 0.000 -ATOM 19 CA GLY 10 4.638 -12.875 -9.501 0.000 -ATOM 20 CA GLY 11 1.237 -14.567 -9.381 0.000 -ATOM 21 CA PRO 12 2.262 -16.997 -6.646 0.000 -ATOM 22 CB PRO 12 3.356 -17.279 -7.374 0.000 -ATOM 23 CA SER 13 3.394 -14.132 -4.420 0.000 -ATOM 24 CB SER 13 3.898 -13.287 -5.015 0.000 -ATOM 25 CA SER 14 -0.048 -12.531 -4.595 0.000 -ATOM 26 CB SER 14 0.420 -11.594 -5.072 0.000 -ATOM 27 CA GLY 15 -1.819 -15.757 -3.648 0.000 -ATOM 28 CA ARG 16 0.493 -16.569 -0.744 0.000 -ATOM 29 CB ARG 16 2.911 -16.877 -2.527 0.000 -ATOM 30 CA PRO 17 0.743 -14.511 2.441 0.000 -ATOM 31 CB PRO 17 1.127 -15.725 2.873 0.000 -ATOM 32 CA PRO 18 2.381 -11.090 2.213 0.000 -ATOM 33 CB PRO 18 1.281 -10.711 2.888 0.000 -ATOM 34 CA PRO 19 5.880 -10.696 3.641 0.000 -ATOM 35 CB PRO 19 6.195 -10.290 2.398 0.000 -ATOM 36 CA SER 20 4.954 -7.551 5.563 0.000 -ATOM 37 CB SER 20 4.308 -6.798 4.982 0.000 +ATOM 4 CB LEU 2 5.297 -4.665 1.191 0.000 +ATOM 5 CA TYR 3 1.576 -4.116 -2.874 0.000 +ATOM 6 CB TYR 3 -0.320 -3.079 -4.099 0.000 +ATOM 7 CA ILE 4 2.699 -7.663 -3.644 0.000 +ATOM 8 CB ILE 4 4.171 -7.930 -2.686 0.000 +ATOM 9 CA GLN 5 0.690 -9.086 -0.750 0.000 +ATOM 10 CB GLN 5 2.111 -9.555 0.917 0.000 +ATOM 11 CA TRP 6 -2.278 -6.873 -1.609 0.000 +ATOM 12 CB TRP 6 -3.347 -4.501 -1.718 0.000 +ATOM 13 CA LEU 7 -2.146 -7.882 -5.270 0.000 +ATOM 14 CB LEU 7 -2.383 -6.457 -6.563 0.000 +ATOM 15 CA LYS 8 -1.522 -11.516 -4.351 0.000 +ATOM 16 CB LYS 8 -1.074 -11.761 -1.861 0.000 +ATOM 17 CA ASP 9 -4.745 -11.690 -2.344 0.000 +ATOM 18 CB ASP 9 -6.168 -11.718 -1.399 0.000 +ATOM 19 CA GLY 10 -6.934 -11.729 -5.450 0.000 +ATOM 20 CA GLY 11 -8.698 -14.681 -7.067 0.000 +ATOM 21 CA PRO 12 -7.894 -18.346 -6.463 0.000 +ATOM 22 CB PRO 12 -8.566 -18.838 -7.519 0.000 +ATOM 23 CA SER 13 -4.553 -19.275 -8.018 0.000 +ATOM 24 CB SER 13 -4.451 -20.351 -8.411 0.000 +ATOM 25 CA SER 14 -5.689 -17.783 -11.323 0.000 +ATOM 26 CB SER 14 -6.829 -17.656 -11.407 0.000 +ATOM 27 CA GLY 15 -5.059 -14.272 -10.012 0.000 +ATOM 28 CA ARG 16 -3.741 -14.921 -6.508 0.000 +ATOM 29 CB ARG 16 -1.307 -14.118 -8.105 0.000 +ATOM 30 CA PRO 17 -5.564 -16.207 -3.431 0.000 +ATOM 31 CB PRO 17 -4.564 -15.585 -2.781 0.000 +ATOM 32 CA PRO 18 -8.969 -14.847 -2.434 0.000 +ATOM 33 CB PRO 18 -9.459 -15.810 -3.235 0.000 +ATOM 34 CA PRO 19 -10.136 -15.085 1.174 0.000 +ATOM 35 CB PRO 19 -9.987 -13.749 1.201 0.000 +ATOM 36 CA SER 20 -13.653 -16.125 0.181 0.000 +ATOM 37 CB SER 20 -14.120 -15.566 -0.709 0.000 TER CONECT 1 3 2 CONECT 3 5 4