--- /dev/null
+********************************************************************************
+United-residue force field calculation - parallel job.
+********************************************************************************
+ MPI: node= 3 iseed(4)= 0 0 -186
+ -49275
+ ran_num 6.422640197456531E-013
+RMSDBC = 3.0
+RMSDBC1 = 0.5
+RMSDBC1MAX = 1.5
+DRMS = 0.1
+RMSDBCM = 3.0
+Time limit (min): 960.0
+ RESCALE_MODE 0
+Library routine used to diagonalize matrices.
+
+********************************************************************************
+ Options in energy minimization:
+********************************************************************************
+MaxMin: 2000 MaxFun: 3000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04
+
+Energy-term weights (unscaled):
+
+WSCC= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlation)
+WTURN3= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+
+Hydrogen-bonding correlation between contact pairs of peptide groups
+
+Scaling factor of 1,4 SC-p interactions: 0.400
+General scaling factor of SC-p interactions: 1.000
+
+Energy-term weights (scaled):
+
+WSCC= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlatkion)
+WTURN3= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+ Reference temperature for weights calculation: 300.000000000000
+ Parameters of the SS-bond potential:
+ D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
+ 11.0000000000000 AKCT 12.0000000000000
+ V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
+ 13.7000000000000
+ EBR -5.50000000000000 SS_DEPTH -7.39571661678271
+ HT 0.000000000000000E+000
+PDB data will be read from file native.pdb
+ Nres: 66
+Backbone and SC coordinates as read from the PDB
+ 1 21 D -16.309 1.688 -2.582 -16.309 1.688 -2.582
+ 2 13 GLN -14.237 -0.233 0.024 -13.329 -2.478 -1.370
+ 3 15 GLU -13.142 3.240 1.229 -15.062 5.248 0.948
+ 4 15 GLU -11.070 1.319 3.835 -11.736 1.182 6.069
+ 5 5 LEU -8.746 -0.695 1.565 -8.382 -2.246 0.216
+ 6 6 VAL -7.565 2.726 0.297 -8.204 3.623 -0.690
+ 7 19 LYS -6.781 4.350 3.703 -8.097 3.632 6.171
+ 8 9 ALA -5.100 1.133 4.800 -5.457 0.459 4.842
+ 9 3 PHE -3.074 0.840 1.534 -2.216 0.062 -1.209
+ 10 19 LYS -1.718 4.432 1.598 -2.926 6.261 0.150
+ 11 9 ALA -1.008 4.156 5.359 -1.530 4.006 5.894
+ 12 5 LEU 0.932 0.838 5.078 -0.091 -0.942 5.176
+ 13 5 LEU 3.201 2.333 2.390 2.359 2.035 0.462
+ 14 19 LYS 3.722 5.651 4.228 2.011 8.138 3.572
+ 15 15 GLU 4.889 3.695 7.339 3.014 2.255 8.839
+ 16 15 GLU 7.952 2.536 5.280 9.227 5.009 4.955
+ 17 19 LYS 8.107 -1.170 6.208 6.887 -3.146 8.081
+ 18 3 PHE 6.988 -3.256 3.193 4.409 -3.311 4.506
+ 19 12 SER 9.713 -4.027 0.642 10.555 -4.936 0.987
+ 20 12 SER 7.481 -5.760 -1.956 7.823 -6.965 -1.668
+ 21 13 GLN 3.881 -6.254 -3.192 3.908 -6.241 -6.014
+ 22 10 GLY 3.381 -9.715 -1.630 3.381 -9.715 -1.630
+ 23 15 GLU 4.541 -8.211 1.698 7.003 -7.296 2.662
+ 24 4 ILE 1.687 -5.642 1.826 1.369 -3.998 0.782
+ 25 6 VAL -0.672 -8.266 0.268 -0.625 -9.096 -0.962
+ 26 9 ALA -0.311 -10.449 3.388 0.314 -10.853 3.556
+ 27 9 ALA -0.285 -7.406 5.737 0.146 -6.785 5.638
+ 28 5 LEU -3.787 -6.236 4.693 -3.728 -4.706 3.209
+ 29 13 GLN -5.111 -9.810 5.218 -4.750 -11.659 3.241
+ 30 15 GLU -4.063 -9.457 8.886 -1.800 -10.677 9.444
+ 31 13 GLN -5.556 -5.922 9.050 -4.273 -3.666 8.295
+ 32 10 GLY -9.043 -7.028 7.983 -9.043 -7.028 7.983
+ 33 3 PHE -9.236 -7.443 4.186 -8.648 -4.530 4.349
+ 34 16 ASP -10.085 -10.878 2.746 -10.576 -11.938 4.336
+ 35 14 ASN -10.366 -9.355 -0.749 -11.669 -8.620 -2.061
+ 36 4 ILE -6.666 -8.815 -1.521 -5.735 -7.527 -0.740
+ 37 14 ASN -4.112 -10.531 -3.790 -5.331 -10.719 -5.404
+ 38 13 GLN -0.839 -9.851 -5.697 1.438 -11.095 -6.768
+ 39 12 SER -2.831 -8.353 -8.619 -3.400 -8.824 -9.661
+ 40 19 LYS -4.847 -6.064 -6.268 -7.573 -6.010 -5.771
+ 41 6 VAL -1.629 -4.811 -4.621 -0.876 -5.364 -3.479
+ 42 12 SER 0.308 -4.380 -7.908 0.239 -5.402 -8.672
+ 43 18 ARG -2.731 -2.580 -9.403 -6.011 -4.224 -10.572
+ 44 2 MET -3.067 -0.279 -6.357 -4.807 -0.653 -4.435
+ 45 5 LEU 0.702 0.517 -6.486 2.219 -0.659 -5.555
+ 46 11 THR 0.427 1.623 -10.137 0.605 0.736 -11.300
+ 47 19 LYS -3.011 3.276 -9.570 -5.552 3.837 -8.502
+ 48 3 PHE -2.009 5.280 -6.459 -3.886 4.123 -4.435
+ 49 10 GLY 1.542 5.816 -7.773 1.542 5.816 -7.773
+ 50 9 ALA 3.792 4.575 -4.952 3.646 3.966 -4.515
+ 51 6 VAL 7.622 4.751 -5.047 7.847 6.219 -5.021
+ 52 18 ARG 10.428 2.424 -3.849 11.262 -0.883 -4.920
+ 53 11 THR 12.904 4.377 -1.669 12.091 5.585 -1.446
+ 54 18 ARG 15.633 3.865 0.946 18.657 5.665 0.476
+ 55 14 ASN 14.264 4.252 4.509 13.957 2.420 5.346
+ 56 9 ALA 16.059 5.178 7.773 15.732 5.188 8.463
+ 57 19 LYS 18.245 2.019 7.568 17.066 1.010 9.995
+ 58 2 MET 18.831 2.221 3.772 21.357 2.292 4.155
+ 59 15 GLU 16.237 -0.535 3.103 15.774 -2.269 5.202
+ 60 2 MET 14.551 -0.156 -0.310 15.668 0.539 -1.836
+ 61 6 VAL 10.872 -0.175 0.734 10.898 -0.113 2.210
+ 62 8 TYR 7.591 1.054 -0.763 6.627 -0.936 -3.346
+ 63 1 CYS 6.468 4.552 0.283 7.523 5.455 0.202
+ 64 5 LEU 4.018 7.228 -0.855 1.922 7.134 -0.884
+ 65 20 PRO 5.035 10.521 -2.593 4.654 9.728 -3.703
+ 66 9 ALA 2.971 13.760 -2.518 3.081 14.361 -2.973
+ 67 21 D 3.988 17.053 -4.256 3.988 17.053 -4.256
+nsup= 65 nstart_sup= 2
+ ITEL
+ 1 21 0
+ 2 13 1
+ 3 15 1
+ 4 15 1
+ 5 5 1
+ 6 6 1
+ 7 19 1
+ 8 9 1
+ 9 3 1
+ 10 19 1
+ 11 9 1
+ 12 5 1
+ 13 5 1
+ 14 19 1
+ 15 15 1
+ 16 15 1
+ 17 19 1
+ 18 3 1
+ 19 12 1
+ 20 12 1
+ 21 13 1
+ 22 10 1
+ 23 15 1
+ 24 4 1
+ 25 6 1
+ 26 9 1
+ 27 9 1
+ 28 5 1
+ 29 13 1
+ 30 15 1
+ 31 13 1
+ 32 10 1
+ 33 3 1
+ 34 16 1
+ 35 14 1
+ 36 4 1
+ 37 14 1
+ 38 13 1
+ 39 12 1
+ 40 19 1
+ 41 6 1
+ 42 12 1
+ 43 18 1
+ 44 2 1
+ 45 5 1
+ 46 11 1
+ 47 19 1
+ 48 3 1
+ 49 10 1
+ 50 9 1
+ 51 6 1
+ 52 18 1
+ 53 11 1
+ 54 18 1
+ 55 14 1
+ 56 9 1
+ 57 19 1
+ 58 2 1
+ 59 15 1
+ 60 2 1
+ 61 6 1
+ 62 8 1
+ 63 1 1
+ 64 5 2
+ 65 20 1
+ 66 9 0
+ ns= 0 iss:
+nsup= 65
+ nsup= 65 nstart_sup= 2 nstart_seq= 2
+ NZ_START= 2 NZ_END= 66
+ IZ_SC= 0
+ Contact order: 0.253316749585406
+ Shifting contacts: 2 2
+ 1 LEU 5 GLN 2
+ 2 LYS 7 GLU 4
+ 3 ALA 8 LEU 5
+ 4 ALA 11 ALA 8
+ 5 LEU 12 ALA 8
+ 6 LEU 13 PHE 9
+ 7 GLU 15 LEU 12
+ 8 PHE 18 LEU 12
+ 9 GLU 23 PHE 18
+ 10 GLU 23 SER 19
+ 11 GLU 23 SER 20
+ 12 ILE 24 PHE 9
+ 13 ILE 24 LEU 12
+ 14 ILE 24 LEU 13
+ 15 ILE 24 PHE 18
+ 16 VAL 25 GLY 22
+ 17 ALA 27 LEU 12
+ 18 ALA 27 PHE 18
+ 19 ALA 27 ILE 24
+ 20 LEU 28 LEU 5
+ 21 LEU 28 ALA 8
+ 22 LEU 28 LEU 12
+ 23 LEU 28 ILE 24
+ 24 GLN 29 ALA 26
+ 25 GLN 31 LEU 12
+ 26 GLN 31 LEU 28
+ 27 PHE 33 LEU 5
+ 28 PHE 33 ALA 8
+ 29 PHE 33 LEU 28
+ 30 ILE 36 LEU 5
+ 31 ILE 36 VAL 25
+ 32 ILE 36 LEU 28
+ 33 ILE 36 GLN 29
+ 34 GLN 38 GLN 21
+ 35 LYS 40 ILE 36
+ 36 LYS 40 ASN 37
+ 37 VAL 41 PHE 9
+ 38 VAL 41 GLN 21
+ 39 VAL 41 ILE 24
+ 40 VAL 41 VAL 25
+ 41 VAL 41 ILE 36
+ 42 SER 42 GLN 21
+ 43 SER 42 SER 39
+ 44 MET 44 LEU 5
+ 45 MET 44 PHE 9
+ 46 LEU 45 PHE 9
+ 47 LEU 45 LEU 13
+ 48 LEU 45 GLN 21
+ 49 LEU 45 VAL 41
+ 50 LEU 45 SER 42
+ 51 PHE 48 VAL 6
+ 52 PHE 48 PHE 9
+ 53 PHE 48 LYS 10
+ 54 PHE 48 MET 44
+ 55 ALA 50 LEU 13
+ 56 ALA 50 LEU 45
+ 57 ASN 55 GLU 16
+ 58 GLU 59 ASN 55
+ 59 MET 60 ARG 52
+ 60 VAL 61 SER 19
+ 61 VAL 61 ASN 55
+ 62 TYR 62 LEU 45
+ 63 TYR 62 ARG 52
+ 64 CYS 63 LEU 13
+ 65 CYS 63 GLU 16
+ 66 CYS 63 VAL 51
+ 67 CYS 63 THR 53
+ 68 LEU 64 LYS 10
+ 69 LEU 64 LEU 13
+ 70 LEU 64 LYS 14
+ 71 LEU 64 ALA 50
+ 72 PRO 65 VAL 51
+intinname
+1aoy_csa_GB000.int
+
+Geometry of the virtual chain.
+ Res d Theta Gamma Dsc Alpha Beta
+D 1 0.000 0.000 0.000 0.000 0.000 0.000
+GLN 2 3.800 0.000 0.000 2.240 134.341 -124.887
+GLU 3 3.800 85.088 0.000 2.254 145.984 -119.712
+GLU 4 3.800 85.088 -180.000 2.254 165.761 -119.383
+LEU 5 3.800 100.862 61.029 1.939 150.012 -43.998
+VAL 6 3.800 85.042 60.101 1.410 143.527 -76.712
+LYS 7 3.800 98.415 51.719 2.541 102.244 -53.662
+ALA 8 3.800 89.333 43.772 0.743 124.673 -73.856
+PHE 9 3.800 93.002 47.600 2.299 145.839 -17.616
+LYS 10 3.800 95.761 50.088 2.541 145.353 -103.968
+ALA 11 3.800 90.825 42.865 0.743 126.329 -72.874
+LEU 12 3.800 94.796 50.779 1.939 145.616 -102.635
+LEU 13 3.800 90.765 52.347 1.939 135.062 -104.680
+LYS 14 3.800 94.712 44.257 2.541 153.069 -110.877
+GLU 15 3.800 89.364 54.034 2.254 143.083 -101.827
+GLU 16 3.800 87.833 65.911 2.254 143.650 -140.617
+LYS 17 3.800 101.146 -136.156 2.541 132.944 -50.123
+PHE 18 3.800 108.949 108.066 2.299 142.643 176.338
+SER 19 3.800 115.328 84.879 1.150 120.744 -81.597
+SER 20 3.800 97.388 -174.849 1.150 122.149 -92.963
+GLN 21 3.800 145.229 19.035 2.240 122.899 -94.618
+GLY 22 3.800 96.167 -102.179 0.000 0.000 0.000
+GLU 23 3.800 87.708 52.129 2.254 144.881 -71.230
+ILE 24 3.800 93.813 60.495 1.776 129.903 -67.944
+VAL 25 3.800 89.196 36.496 1.410 137.929 -68.865
+ALA 26 3.800 90.061 64.876 0.743 127.392 -75.856
+ALA 27 3.800 92.711 37.778 0.743 125.959 -73.533
+LEU 28 3.800 93.953 60.852 1.939 144.428 -118.273
+GLN 29 3.800 89.639 49.049 2.240 146.235 -107.818
+GLU 30 3.800 87.187 61.120 2.254 145.032 -115.829
+GLN 31 3.800 91.109 44.322 2.240 149.438 -92.025
+GLY 32 3.800 94.394 56.746 0.000 0.000 0.000
+PHE 33 3.800 110.834 -80.743 2.299 139.568 176.940
+ASP 34 3.800 118.883 119.108 1.709 145.744 -151.055
+ASN 35 3.800 90.156 171.891 1.684 165.457 -24.707
+ILE 36 3.800 99.786 74.292 1.776 171.076 -2.676
+ASN 37 3.800 134.742 106.179 1.684 111.842 -90.686
+GLN 38 3.800 141.528 154.314 2.240 141.482 -55.701
+SER 39 3.800 90.276 -83.188 1.150 149.270 -72.325
+LYS 40 3.800 92.229 49.958 2.541 169.764 -115.140
+VAL 41 3.800 90.983 50.412 1.410 143.767 -77.293
+SER 42 3.800 95.311 43.548 1.150 110.306 -77.022
+ARG 43 3.800 89.235 46.977 3.020 137.190 -80.014
+MET 44 3.800 92.375 48.901 2.142 153.603 -103.522
+LEU 45 3.800 90.668 48.245 1.939 148.604 -94.635
+THR 46 3.800 91.224 54.604 1.393 139.687 -84.515
+LYS 47 3.800 92.734 37.794 2.541 125.280 -22.637
+PHE 48 3.800 96.336 49.291 2.299 139.267 -136.897
+GLY 49 3.800 92.128 34.111 0.000 0.000 0.000
+ALA 50 3.800 104.355 -126.423 0.743 149.390 -68.581
+VAL 51 3.800 123.753 -177.197 1.410 150.382 -108.385
+ARG 52 3.800 134.004 -142.309 3.020 169.545 -60.351
+THR 53 3.800 109.931 -128.122 1.393 146.483 -104.053
+ARG 54 3.800 141.590 160.792 3.020 137.298 -86.171
+ASN 55 3.800 111.584 -96.038 1.684 109.666 -76.240
+ALA 56 3.800 130.331 -155.911 0.743 128.684 -76.112
+LYS 57 3.800 91.279 -62.702 2.541 133.320 -146.864
+MET 58 3.800 95.511 40.432 2.142 121.009 -125.157
+GLU 59 3.800 91.794 -102.279 2.254 170.731 -151.508
+MET 60 3.800 112.439 150.822 2.142 160.522 122.577
+VAL 61 3.800 100.366 -126.173 1.410 150.183 -98.626
+TYR 62 3.800 136.018 157.820 2.484 163.623 129.853
+CYS 63 3.800 116.166 -93.286 1.237 121.668 -77.637
+LEU 64 3.800 138.758 163.693 1.939 167.831 30.516
+PRO 65 3.800 124.430 -106.601 1.345 99.123 -107.923
+ALA 66 3.800 124.679 -154.465 0.743 64.215 12.653
+D 67 3.800 124.679 -180.000 0.000 0.000 0.000
+
+
+********************************************************************************
+ Processor 3: end reading molecular data.
+********************************************************************************
+
+
+Energy minimization of multiple conformations calculation.
+
+Conformations will be energy-minimized.
+********************************************************************************
+
+CG processor 3 is finishing work.
+ Total wall clock time 17.0195312500000 sec
projects / unres.git / blobdiff