X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40033.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40033.pdb;h=8338ccbf5511dac28233edac5533f5673d109026;hp=d7707166597c36e0671a9a823043ef725555cd4d;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@033.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@033.pdb index d770716..8338ccb 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@033.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@033.pdb @@ -1,43 +1,44 @@ -REMARK GM 33 e 5066348 m 20212 ENERGY -1.86488E+02 +REMARK GM 33 e 2270818 m 9250 ENERGY -1.84143E+02 HELIX 1 H1 LEU 2 GLY 10 1 8 -HELIX 2 H2 GLY 11 PRO 17 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 4.371 0.265 1.562 0.000 -ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.825 -5.685 0.361 0.000 -ATOM 5 CA TYR 3 1.498 -4.087 -2.809 0.000 -ATOM 6 CB TYR 3 0.611 -1.767 -2.855 0.000 -ATOM 7 CA ILE 4 4.068 -3.183 -5.458 0.000 -ATOM 8 CB ILE 4 4.239 -1.530 -6.084 0.000 -ATOM 9 CA GLN 5 6.640 -5.552 -3.970 0.000 -ATOM 10 CB GLN 5 7.404 -4.246 -2.318 0.000 -ATOM 11 CA TRP 6 3.981 -8.212 -3.429 0.000 -ATOM 12 CB TRP 6 3.102 -10.370 -2.262 0.000 -ATOM 13 CA LEU 7 2.500 -7.612 -6.876 0.000 -ATOM 14 CB LEU 7 0.962 -6.570 -6.324 0.000 -ATOM 15 CA LYS 8 5.954 -7.573 -8.461 0.000 -ATOM 16 CB LYS 8 6.765 -5.166 -8.391 0.000 -ATOM 17 CA ASP 9 6.876 -10.920 -6.915 0.000 -ATOM 18 CB ASP 9 6.998 -10.434 -5.281 0.000 -ATOM 19 CA GLY 10 4.869 -12.910 -9.455 0.000 -ATOM 20 CA GLY 11 1.480 -14.629 -9.462 0.000 -ATOM 21 CA PRO 12 2.405 -17.021 -6.658 0.000 -ATOM 22 CB PRO 12 3.533 -17.302 -7.336 0.000 -ATOM 23 CA SER 13 3.417 -14.123 -4.418 0.000 -ATOM 24 CB SER 13 3.962 -13.285 -4.986 0.000 -ATOM 25 CA SER 14 -0.008 -12.523 -4.808 0.000 -ATOM 26 CB SER 14 0.504 -11.597 -5.258 0.000 -ATOM 27 CA GLY 15 -1.835 -15.740 -3.940 0.000 -ATOM 28 CA ARG 16 0.275 -16.508 -0.875 0.000 -ATOM 29 CB ARG 16 2.789 -16.844 -2.515 0.000 -ATOM 30 CA PRO 17 0.307 -14.405 2.291 0.000 -ATOM 31 CB PRO 17 0.608 -15.625 2.772 0.000 -ATOM 32 CA PRO 18 2.064 -11.038 2.163 0.000 -ATOM 33 CB PRO 18 0.927 -10.612 2.742 0.000 -ATOM 34 CA PRO 19 5.427 -10.726 3.903 0.000 -ATOM 35 CB PRO 19 5.863 -10.449 2.661 0.000 -ATOM 36 CA SER 20 4.443 -7.501 5.655 0.000 -ATOM 37 CB SER 20 3.876 -6.743 5.002 0.000 +ATOM 2 CB ASN 1 5.440 0.349 -0.157 0.000 +ATOM 3 CA LEU 2 4.044 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 4.133 -5.724 -0.143 0.000 +ATOM 5 CA TYR 3 3.935 -3.918 -3.796 0.000 +ATOM 6 CB TYR 3 2.887 -1.689 -4.116 0.000 +ATOM 7 CA ILE 4 7.502 -2.639 -4.086 0.000 +ATOM 8 CB ILE 4 7.889 -0.913 -4.246 0.000 +ATOM 9 CA GLN 5 8.740 -5.208 -1.575 0.000 +ATOM 10 CB GLN 5 8.276 -3.870 0.161 0.000 +ATOM 11 CA TRP 6 6.598 -7.901 -3.188 0.000 +ATOM 12 CB TRP 6 7.384 -10.346 -3.627 0.000 +ATOM 13 CA LEU 7 7.710 -6.865 -6.671 0.000 +ATOM 14 CB LEU 7 6.116 -5.858 -7.120 0.000 +ATOM 15 CA LYS 8 11.331 -6.642 -5.538 0.000 +ATOM 16 CB LYS 8 11.667 -4.148 -5.186 0.000 +ATOM 17 CA ASP 9 11.229 -10.142 -4.062 0.000 +ATOM 18 CB ASP 9 11.168 -9.798 -2.389 0.000 +ATOM 19 CA GLY 10 9.826 -11.682 -7.240 0.000 +ATOM 20 CA GLY 11 11.548 -13.590 -10.039 0.000 +ATOM 21 CA PRO 12 15.302 -13.808 -10.586 0.000 +ATOM 22 CB PRO 12 15.285 -14.208 -11.870 0.000 +ATOM 23 CA SER 13 16.676 -10.443 -11.695 0.000 +ATOM 24 CB SER 13 17.607 -10.458 -12.369 0.000 +ATOM 25 CA SER 14 14.031 -10.274 -14.418 0.000 +ATOM 26 CB SER 14 13.584 -11.288 -14.726 0.000 +ATOM 27 CA GLY 15 11.394 -9.285 -11.867 0.000 +ATOM 28 CA ARG 16 13.462 -9.154 -8.681 0.000 +ATOM 29 CB ARG 16 16.328 -8.244 -8.962 0.000 +ATOM 30 CA PRO 17 14.903 -12.000 -6.617 0.000 +ATOM 31 CB PRO 17 14.977 -11.049 -5.670 0.000 +ATOM 32 CA PRO 18 12.781 -15.056 -5.841 0.000 +ATOM 33 CB PRO 18 13.539 -15.540 -6.840 0.000 +ATOM 34 CA PRO 19 12.091 -15.921 -2.205 0.000 +ATOM 35 CB PRO 19 11.409 -14.766 -2.103 0.000 +ATOM 36 CA SER 20 12.907 -19.597 -2.713 0.000 +ATOM 37 CB SER 20 12.543 -20.048 -3.707 0.000 TER CONECT 1 3 2 CONECT 3 5 4