X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40022.pdb;fp=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40022.pdb;h=8ae0ed6b316e232c94add397e744f7d159854ef4;hp=ed826d5e140f27fa9cf7b57939a6a030cb714a9d;hb=eaf9ca9f0a81ea1952cfd9db5435374f931fa8ef;hpb=9becba72a2b2a3171746bbddc5159bfc60a51ae5 diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@022.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@022.pdb index ed826d5..8ae0ed6 100644 --- a/examples/unres/CSA/4P/outputs/1l2y_csa@022.pdb +++ b/examples/unres/CSA/4P/outputs/1l2y_csa@022.pdb @@ -1,42 +1,42 @@ -REMARK GM 22 e 1397464 m 5292 ENERGY -1.81419E+02 -HELIX 1 H1 LEU 2 GLY 11 1 9 +REMARK GM 22 e 1125635 m 4467 ENERGY -1.75952E+02 +HELIX 1 H1 LEU 2 GLY 10 1 8 ATOM 1 CA ASN 1 3.800 0.000 0.000 0.000 -ATOM 2 CB ASN 1 5.355 0.499 0.410 0.000 -ATOM 3 CA LEU 2 4.042 -3.792 0.000 0.000 -ATOM 4 CB LEU 2 3.991 -5.730 0.021 0.000 -ATOM 5 CA TYR 3 1.545 -4.079 -2.850 0.000 -ATOM 6 CB TYR 3 0.518 -1.823 -2.684 0.000 -ATOM 7 CA ILE 4 4.137 -3.072 -5.441 0.000 -ATOM 8 CB ILE 4 4.301 -1.417 -6.063 0.000 -ATOM 9 CA GLN 5 6.699 -5.468 -3.979 0.000 -ATOM 10 CB GLN 5 7.499 -4.079 -2.414 0.000 -ATOM 11 CA TRP 6 4.047 -8.158 -3.568 0.000 -ATOM 12 CB TRP 6 4.758 -10.647 -3.280 0.000 -ATOM 13 CA LEU 7 2.614 -7.442 -7.015 0.000 -ATOM 14 CB LEU 7 1.096 -6.364 -6.474 0.000 -ATOM 15 CA LYS 8 6.094 -7.359 -8.540 0.000 -ATOM 16 CB LYS 8 6.412 -4.873 -8.956 0.000 -ATOM 17 CA ASP 9 7.129 -10.476 -6.628 0.000 -ATOM 18 CB ASP 9 7.934 -9.759 -5.302 0.000 -ATOM 19 CA GLY 10 4.517 -12.646 -8.335 0.000 -ATOM 20 CA GLY 11 5.137 -11.331 -11.846 0.000 -ATOM 21 CA PRO 12 8.168 -11.636 -14.117 0.000 -ATOM 22 CB PRO 12 7.653 -10.686 -14.917 0.000 -ATOM 23 CA SER 13 10.420 -9.831 -11.645 0.000 -ATOM 24 CB SER 13 9.904 -9.069 -10.955 0.000 -ATOM 25 CA SER 14 10.451 -12.731 -9.190 0.000 -ATOM 26 CB SER 14 9.976 -12.467 -8.177 0.000 -ATOM 27 CA GLY 15 8.587 -16.026 -9.520 0.000 -ATOM 28 CA ARG 16 8.130 -16.506 -5.778 0.000 -ATOM 29 CB ARG 16 8.670 -14.034 -4.131 0.000 -ATOM 30 CA PRO 17 5.081 -17.654 -3.822 0.000 -ATOM 31 CB PRO 17 6.066 -18.292 -3.164 0.000 -ATOM 32 CA PRO 18 2.530 -15.042 -2.770 0.000 -ATOM 33 CB PRO 18 1.686 -15.907 -3.359 0.000 -ATOM 34 CA PRO 19 2.422 -14.032 0.892 0.000 -ATOM 35 CB PRO 19 2.752 -12.790 0.497 0.000 -ATOM 36 CA SER 20 -1.370 -14.223 1.040 0.000 -ATOM 37 CB SER 20 -1.919 -13.806 0.119 0.000 +ATOM 2 CB ASN 1 4.371 0.285 1.558 0.000 +ATOM 3 CA LEU 2 4.041 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 3.967 -5.730 0.003 0.000 +ATOM 5 CA TYR 3 1.507 -4.080 -2.817 0.000 +ATOM 6 CB TYR 3 0.632 -1.763 -2.622 0.000 +ATOM 7 CA ILE 4 4.093 -3.201 -5.459 0.000 +ATOM 8 CB ILE 4 4.368 -1.546 -6.042 0.000 +ATOM 9 CA GLN 5 6.609 -5.634 -3.978 0.000 +ATOM 10 CB GLN 5 7.400 -4.145 -2.503 0.000 +ATOM 11 CA TRP 6 3.903 -8.267 -3.549 0.000 +ATOM 12 CB TRP 6 3.303 -10.791 -3.311 0.000 +ATOM 13 CA LEU 7 2.469 -7.496 -6.983 0.000 +ATOM 14 CB LEU 7 0.824 -6.834 -6.200 0.000 +ATOM 15 CA LYS 8 5.903 -7.801 -8.582 0.000 +ATOM 16 CB LYS 8 6.378 -5.331 -8.942 0.000 +ATOM 17 CA ASP 9 6.683 -11.008 -6.699 0.000 +ATOM 18 CB ASP 9 6.770 -11.941 -5.270 0.000 +ATOM 19 CA GLY 10 4.288 -13.064 -8.815 0.000 +ATOM 20 CA GLY 11 1.281 -12.393 -6.591 0.000 +ATOM 21 CA PRO 12 -2.461 -12.077 -7.173 0.000 +ATOM 22 CB PRO 12 -2.482 -11.099 -6.250 0.000 +ATOM 23 CA SER 13 -1.942 -9.735 -10.120 0.000 +ATOM 24 CB SER 13 -1.053 -9.016 -9.996 0.000 +ATOM 25 CA SER 14 -0.169 -12.413 -12.151 0.000 +ATOM 26 CB SER 14 0.846 -12.739 -11.720 0.000 +ATOM 27 CA GLY 15 -2.167 -15.324 -10.745 0.000 +ATOM 28 CA ARG 16 0.757 -16.924 -8.920 0.000 +ATOM 29 CB ARG 16 2.674 -15.859 -6.843 0.000 +ATOM 30 CA PRO 17 0.800 -19.243 -5.911 0.000 +ATOM 31 CB PRO 17 1.600 -19.912 -6.760 0.000 +ATOM 32 CA PRO 18 1.180 -17.676 -2.470 0.000 +ATOM 33 CB PRO 18 0.182 -18.513 -2.137 0.000 +ATOM 34 CA PRO 19 4.481 -18.147 -0.647 0.000 +ATOM 35 CB PRO 19 4.662 -16.916 -1.157 0.000 +ATOM 36 CA SER 20 4.402 -19.922 2.712 0.000 +ATOM 37 CB SER 20 4.639 -21.032 2.528 0.000 TER CONECT 1 3 2 CONECT 3 5 4