X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FCSA%2F4P%2Foutputs%2F1l2y_csa%40002.pdb;h=9ee8d2d5e261c9754c647f9e9e94fe3becdade52;hb=29a093f001749a47ac4054191a494bdc35178a39;hp=3478ac47aa9201711f2cea0f80e761b7feb8a9c2;hpb=973e30c3fc3444f4e49450c68a510ce149896509;p=unres.git diff --git a/examples/unres/CSA/4P/outputs/1l2y_csa@002.pdb b/examples/unres/CSA/4P/outputs/1l2y_csa@002.pdb index 3478ac4..9ee8d2d 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 476 m 2 ENERGY -1.17950E+02 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 4.243 1.430 0.771 0.000 +ATOM 3 CA LEU 2 4.039 -3.792 0.000 0.000 +ATOM 4 CB LEU 2 3.444 -4.580 1.669 0.000 +ATOM 5 CA TYR 3 5.141 -5.694 -3.100 0.000 +ATOM 6 CB TYR 3 5.828 -5.252 -5.445 0.000 +ATOM 7 CA ILE 4 5.182 -9.486 -2.845 0.000 +ATOM 8 CB ILE 4 4.614 -9.307 -1.172 0.000 +ATOM 9 CA GLN 5 5.949 -11.853 -5.717 0.000 +ATOM 10 CB GLN 5 7.620 -13.284 -5.297 0.000 +ATOM 11 CA TRP 6 3.439 -13.260 -8.199 0.000 +ATOM 12 CB TRP 6 4.574 -12.142 -10.260 0.000 +ATOM 13 CA LEU 7 3.626 -16.587 -10.025 0.000 +ATOM 14 CB LEU 7 1.963 -17.573 -10.163 0.000 +ATOM 15 CA LYS 8 5.680 -16.534 -13.222 0.000 +ATOM 16 CB LYS 8 7.115 -15.270 -11.548 0.000 +ATOM 17 CA ASP 9 5.891 -19.359 -15.755 0.000 +ATOM 18 CB ASP 9 4.745 -20.611 -15.553 0.000 +ATOM 19 CA GLY 10 8.427 -19.372 -18.584 0.000 +ATOM 20 CA GLY 11 8.515 -21.927 -21.395 0.000 +ATOM 21 CA PRO 12 10.490 -22.300 -24.621 0.000 +ATOM 22 CB PRO 12 10.013 -23.549 -24.473 0.000 +ATOM 23 CA SER 13 10.270 -19.503 -27.183 0.000 +ATOM 24 CB SER 13 10.526 -18.497 -27.680 0.000 +ATOM 25 CA SER 14 9.970 -19.880 -30.952 0.000 +ATOM 26 CB SER 14 9.120 -20.339 -31.576 0.000 +ATOM 27 CA GLY 15 11.256 -17.414 -33.542 0.000 +ATOM 28 CA ARG 16 10.408 -17.350 -37.246 0.000 +ATOM 29 CB ARG 16 8.290 -18.501 -39.065 0.000 +ATOM 30 CA PRO 17 11.497 -14.836 -39.879 0.000 +ATOM 31 CB PRO 17 11.093 -15.794 -40.732 0.000 +ATOM 32 CA PRO 18 9.752 -11.461 -39.982 0.000 +ATOM 33 CB PRO 18 10.714 -11.176 -39.086 0.000 +ATOM 34 CA PRO 19 9.047 -9.904 -43.375 0.000 +ATOM 35 CB PRO 19 9.177 -11.168 -43.818 0.000 +ATOM 36 CA SER 20 5.461 -9.039 -42.466 0.000 +ATOM 37 CB SER 20 5.245 -9.155 -41.342 0.000 TER CONECT 1 3 2 CONECT 3 5 4