X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40002.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40002.pdb;h=30f20465e9e832ae1b8ee5e624b589fcd45fe0ac;hp=3478ac47aa9201711f2cea0f80e761b7feb8a9c2;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@002.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@002.pdb index 3478ac4..30f2046 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@002.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@002.pdb @@ -1,41 +1,41 @@ -REMARK GM 2 e 356 m 2 ENERGY -7.16926E+01 +REMARK GM 2 e 1903 m 8 ENERGY -9.77921E+01 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 5.251 0.743 0.420 0.000 -ATOM 3 CA LEU 2 5.560 -3.368 0.000 0.000 -ATOM 4 CB LEU 2 4.449 -4.469 -1.146 0.000 -ATOM 5 CA TYR 3 9.068 -3.804 1.394 0.000 -ATOM 6 CB TYR 3 9.259 -1.455 2.181 0.000 -ATOM 7 CA ILE 4 11.338 -6.849 1.281 0.000 -ATOM 8 CB ILE 4 11.568 -7.541 -0.339 0.000 -ATOM 9 CA GLN 5 14.536 -7.080 3.319 0.000 -ATOM 10 CB GLN 5 13.541 -8.541 4.694 0.000 -ATOM 11 CA TRP 6 18.019 -6.019 2.230 0.000 -ATOM 12 CB TRP 6 19.908 -4.777 0.935 0.000 -ATOM 13 CA LEU 7 21.220 -7.403 3.739 0.000 -ATOM 14 CB LEU 7 20.537 -9.146 4.241 0.000 -ATOM 15 CA LYS 8 24.476 -5.446 3.641 0.000 -ATOM 16 CB LYS 8 25.272 -5.653 6.045 0.000 -ATOM 17 CA ASP 9 26.757 -5.077 0.624 0.000 -ATOM 18 CB ASP 9 25.650 -4.886 -0.664 0.000 -ATOM 19 CA GLY 10 30.444 -4.282 1.087 0.000 -ATOM 20 CA GLY 11 32.875 -3.520 -1.732 0.000 -ATOM 21 CA PRO 12 36.459 -2.279 -1.967 0.000 -ATOM 22 CB PRO 12 36.331 -2.859 -3.174 0.000 -ATOM 23 CA SER 13 37.260 1.150 -0.538 0.000 -ATOM 24 CB SER 13 37.307 1.161 0.611 0.000 -ATOM 25 CA SER 14 39.430 3.823 -2.145 0.000 -ATOM 26 CB SER 14 38.816 4.550 -2.792 0.000 -ATOM 27 CA GLY 15 41.324 6.536 -0.277 0.000 -ATOM 28 CA ARG 16 39.862 9.651 1.336 0.000 -ATOM 29 CB ARG 16 39.972 12.579 2.066 0.000 -ATOM 30 CA PRO 17 36.929 11.067 -0.622 0.000 -ATOM 31 CB PRO 17 37.731 10.716 -1.644 0.000 -ATOM 32 CA PRO 18 33.385 9.748 -0.248 0.000 -ATOM 33 CB PRO 18 33.463 10.367 0.944 0.000 -ATOM 34 CA PRO 19 30.773 10.690 -2.843 0.000 -ATOM 35 CB PRO 19 30.922 9.382 -3.120 0.000 -ATOM 36 CA SER 20 28.013 13.078 -1.787 0.000 -ATOM 37 CB SER 20 27.900 13.960 -2.517 0.000 +ATOM 2 CB ASN 1 4.246 1.452 0.727 0.000 +ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 3.984 -5.643 0.575 0.000 +ATOM 5 CA TYR 3 1.419 -4.125 -2.732 0.000 +ATOM 6 CB TYR 3 1.454 -1.854 -3.739 0.000 +ATOM 7 CA ILE 4 2.794 -7.429 -4.009 0.000 +ATOM 8 CB ILE 4 4.524 -7.326 -4.400 0.000 +ATOM 9 CA GLN 5 2.152 -10.500 -1.865 0.000 +ATOM 10 CB GLN 5 0.853 -9.216 -0.569 0.000 +ATOM 11 CA TRP 6 2.676 -13.727 -3.802 0.000 +ATOM 12 CB TRP 6 1.708 -11.677 -5.085 0.000 +ATOM 13 CA LEU 7 5.762 -15.941 -3.918 0.000 +ATOM 14 CB LEU 7 6.364 -17.574 -3.063 0.000 +ATOM 15 CA LYS 8 8.578 -15.392 -6.409 0.000 +ATOM 16 CB LYS 8 7.061 -13.382 -6.745 0.000 +ATOM 17 CA ASP 9 11.108 -17.958 -7.616 0.000 +ATOM 18 CB ASP 9 11.811 -17.375 -9.060 0.000 +ATOM 19 CA GLY 10 14.472 -18.420 -5.910 0.000 +ATOM 20 CA GLY 11 17.307 -20.571 -7.243 0.000 +ATOM 21 CA PRO 12 20.921 -21.189 -6.245 0.000 +ATOM 22 CB PRO 12 20.749 -22.237 -7.071 0.000 +ATOM 23 CA SER 13 23.368 -18.295 -6.519 0.000 +ATOM 24 CB SER 13 24.446 -18.501 -6.176 0.000 +ATOM 25 CA SER 14 23.893 -18.777 -10.252 0.000 +ATOM 26 CB SER 14 23.959 -19.889 -10.540 0.000 +ATOM 27 CA GLY 15 21.230 -17.887 -12.812 0.000 +ATOM 28 CA ARG 16 23.355 -18.782 -15.832 0.000 +ATOM 29 CB ARG 16 26.092 -18.015 -16.853 0.000 +ATOM 30 CA PRO 17 23.753 -22.250 -17.332 0.000 +ATOM 31 CB PRO 17 24.149 -21.525 -18.393 0.000 +ATOM 32 CA PRO 18 26.017 -24.734 -15.558 0.000 +ATOM 33 CB PRO 18 24.884 -24.950 -14.866 0.000 +ATOM 34 CA PRO 19 28.146 -27.025 -17.716 0.000 +ATOM 35 CB PRO 19 27.498 -26.312 -18.654 0.000 +ATOM 36 CA SER 20 31.768 -27.660 -16.758 0.000 +ATOM 37 CB SER 20 31.780 -28.633 -16.145 0.000 TER CONECT 1 3 2 CONECT 3 5 4