X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40022.pdb;h=edef53ff00f4671994567de201f56953b905ba98;hb=dea2e7e9c8a159fba253863186d91d90930f17c6;hp=ed826d5e140f27fa9cf7b57939a6a030cb714a9d;hpb=973e30c3fc3444f4e49450c68a510ce149896509;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@022.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@022.pdb index ed826d5..edef53f 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 1219385 m 4850 ENERGY -2.09450E+02 +HELIX 1 H1 ILE 4 GLY 10 1 6 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 5.355 0.453 0.460 0.000 +ATOM 3 CA LEU 2 4.043 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 5.568 -4.434 1.010 0.000 +ATOM 5 CA TYR 3 1.364 -4.129 -2.674 0.000 +ATOM 6 CB TYR 3 -0.817 -3.373 -3.591 0.000 +ATOM 7 CA ILE 4 2.487 -7.635 -3.619 0.000 +ATOM 8 CB ILE 4 4.132 -7.599 -2.949 0.000 +ATOM 9 CA GLN 5 0.526 -9.208 -0.769 0.000 +ATOM 10 CB GLN 5 1.337 -8.968 1.306 0.000 +ATOM 11 CA TRP 6 -2.426 -6.900 -1.398 0.000 +ATOM 12 CB TRP 6 -3.934 -4.796 -1.106 0.000 +ATOM 13 CA LEU 7 -2.628 -7.895 -5.060 0.000 +ATOM 14 CB LEU 7 -2.398 -6.567 -6.453 0.000 +ATOM 15 CA LYS 8 -2.771 -11.587 -4.170 0.000 +ATOM 16 CB LYS 8 -0.518 -11.214 -3.057 0.000 +ATOM 17 CA ASP 9 -5.665 -11.097 -1.755 0.000 +ATOM 18 CB ASP 9 -6.227 -9.499 -1.534 0.000 +ATOM 19 CA GLY 10 -8.269 -10.951 -4.519 0.000 +ATOM 20 CA GLY 11 -7.989 -7.189 -4.975 0.000 +ATOM 21 CA PRO 12 -8.755 -4.669 -7.714 0.000 +ATOM 22 CB PRO 12 -7.904 -3.830 -7.096 0.000 +ATOM 23 CA SER 13 -6.634 -6.541 -10.251 0.000 +ATOM 24 CB SER 13 -5.773 -7.113 -9.747 0.000 +ATOM 25 CA SER 14 -8.753 -9.683 -9.971 0.000 +ATOM 26 CB SER 14 -8.908 -9.846 -8.843 0.000 +ATOM 27 CA GLY 15 -12.015 -7.805 -10.492 0.000 +ATOM 28 CA ARG 16 -11.012 -6.323 -13.845 0.000 +ATOM 29 CB ARG 16 -8.160 -6.477 -14.824 0.000 +ATOM 30 CA PRO 17 -10.561 -8.508 -16.921 0.000 +ATOM 31 CB PRO 17 -11.454 -7.619 -17.391 0.000 +ATOM 32 CA PRO 18 -7.097 -9.944 -17.539 0.000 +ATOM 33 CB PRO 18 -7.772 -11.089 -17.742 0.000 +ATOM 34 CA PRO 19 -5.038 -8.486 -20.381 0.000 +ATOM 35 CB PRO 19 -4.215 -8.000 -19.435 0.000 +ATOM 36 CA SER 20 -3.835 -11.900 -21.538 0.000 +ATOM 37 CB SER 20 -3.506 -12.638 -20.720 0.000 TER CONECT 1 3 2 CONECT 3 5 4