X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40029.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40029.pdb;h=75566b6a7546d2854f658c1cd0a22112b863b54b;hp=fb0e695d3da1f6cae6e17e9d8ad450c131587e21;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@029.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@029.pdb index fb0e695..75566b6 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@029.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@029.pdb @@ -1,42 +1,44 @@ -REMARK GM 29 e 2862371 m 11119 ENERGY -1.86452E+02 -HELIX 1 H1 LEU 2 GLY 10 1 8 +REMARK GM 29 e 2134365 m 8644 ENERGY -1.83631E+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 4.370 0.262 1.563 0.000 -ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.763 -5.666 0.417 0.000 -ATOM 5 CA TYR 3 1.480 -4.088 -2.792 0.000 -ATOM 6 CB TYR 3 0.531 -1.793 -2.820 0.000 -ATOM 7 CA ILE 4 4.005 -3.092 -5.451 0.000 -ATOM 8 CB ILE 4 4.136 -1.428 -6.058 0.000 -ATOM 9 CA GLN 5 6.651 -5.409 -4.012 0.000 -ATOM 10 CB GLN 5 7.371 -4.129 -2.320 0.000 -ATOM 11 CA TRP 6 4.066 -8.140 -3.465 0.000 -ATOM 12 CB TRP 6 3.341 -10.295 -2.194 0.000 -ATOM 13 CA LEU 7 2.527 -7.542 -6.887 0.000 -ATOM 14 CB LEU 7 0.958 -6.564 -6.302 0.000 -ATOM 15 CA LYS 8 5.958 -7.436 -8.516 0.000 -ATOM 16 CB LYS 8 6.747 -5.024 -8.380 0.000 -ATOM 17 CA ASP 9 6.939 -10.791 -7.025 0.000 -ATOM 18 CB ASP 9 7.069 -10.362 -5.376 0.000 -ATOM 19 CA GLY 10 4.881 -12.764 -9.537 0.000 -ATOM 20 CA GLY 11 1.488 -14.475 -9.498 0.000 -ATOM 21 CA PRO 12 2.475 -16.932 -6.772 0.000 -ATOM 22 CB PRO 12 3.597 -17.178 -7.471 0.000 -ATOM 23 CA SER 13 3.482 -14.089 -4.460 0.000 -ATOM 24 CB SER 13 4.004 -13.214 -4.994 0.000 -ATOM 25 CA SER 14 0.017 -12.548 -4.704 0.000 -ATOM 26 CB SER 14 0.520 -11.571 -5.044 0.000 -ATOM 27 CA GLY 15 -1.728 -15.840 -3.953 0.000 -ATOM 28 CA ARG 16 0.464 -16.713 -0.975 0.000 -ATOM 29 CB ARG 16 3.338 -16.121 -1.689 0.000 -ATOM 30 CA PRO 17 0.500 -14.778 2.296 0.000 -ATOM 31 CB PRO 17 0.939 -15.986 2.694 0.000 -ATOM 32 CA PRO 18 1.977 -11.278 2.262 0.000 -ATOM 33 CB PRO 18 0.861 -10.979 2.950 0.000 -ATOM 34 CA PRO 19 5.416 -10.786 3.803 0.000 -ATOM 35 CB PRO 19 5.726 -10.544 2.517 0.000 -ATOM 36 CA SER 20 4.338 -7.669 5.690 0.000 -ATOM 37 CB SER 20 3.707 -6.928 5.078 0.000 +ATOM 2 CB ASN 1 5.347 0.511 0.426 0.000 +ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 3.986 -5.712 0.266 0.000 +ATOM 5 CA TYR 3 1.480 -4.088 -2.791 0.000 +ATOM 6 CB TYR 3 0.471 -1.818 -2.800 0.000 +ATOM 7 CA ILE 4 4.056 -3.275 -5.464 0.000 +ATOM 8 CB ILE 4 4.252 -1.642 -6.135 0.000 +ATOM 9 CA GLN 5 6.547 -5.747 -4.008 0.000 +ATOM 10 CB GLN 5 7.337 -6.929 -2.277 0.000 +ATOM 11 CA TRP 6 3.775 -8.265 -3.361 0.000 +ATOM 12 CB TRP 6 4.661 -10.620 -2.684 0.000 +ATOM 13 CA LEU 7 2.273 -7.677 -6.802 0.000 +ATOM 14 CB LEU 7 0.866 -6.397 -6.424 0.000 +ATOM 15 CA LYS 8 5.712 -7.774 -8.415 0.000 +ATOM 16 CB LYS 8 6.384 -5.339 -8.686 0.000 +ATOM 17 CA ASP 9 6.465 -11.183 -6.912 0.000 +ATOM 18 CB ASP 9 7.460 -10.820 -5.571 0.000 +ATOM 19 CA GLY 10 3.304 -12.744 -8.330 0.000 +ATOM 20 CA GLY 11 2.765 -14.885 -11.424 0.000 +ATOM 21 CA PRO 12 5.228 -15.309 -14.287 0.000 +ATOM 22 CB PRO 12 4.517 -16.440 -14.447 0.000 +ATOM 23 CA SER 13 5.699 -12.106 -16.276 0.000 +ATOM 24 CB SER 13 5.994 -12.217 -17.382 0.000 +ATOM 25 CA SER 14 1.932 -11.858 -16.715 0.000 +ATOM 26 CB SER 14 1.372 -12.854 -16.590 0.000 +ATOM 27 CA GLY 15 1.542 -10.669 -13.127 0.000 +ATOM 28 CA ARG 16 5.159 -10.517 -11.971 0.000 +ATOM 29 CB ARG 16 7.157 -9.786 -14.114 0.000 +ATOM 30 CA PRO 17 7.568 -13.332 -11.127 0.000 +ATOM 31 CB PRO 17 8.258 -12.311 -10.589 0.000 +ATOM 32 CA PRO 18 6.406 -16.248 -8.985 0.000 +ATOM 33 CB PRO 18 6.567 -16.892 -10.155 0.000 +ATOM 34 CA PRO 19 8.044 -16.787 -5.599 0.000 +ATOM 35 CB PRO 19 7.444 -15.645 -5.221 0.000 +ATOM 36 CA SER 20 8.518 -20.511 -6.193 0.000 +ATOM 37 CB SER 20 7.653 -21.042 -6.734 0.000 TER CONECT 1 3 2 CONECT 3 5 4