1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1aoy_min.inp
5 Output file : 1aoy_min.out_GB000
7 Sidechain potential file :
8 /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-
10 SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm
11 Electrostatic potential file :
12 /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm
13 Cumulant coefficient file :
14 /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
15 Torsional parameter file :
16 /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm
17 Double torsional parameter file :
18 /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm
19 SCCOR parameter file : /users/czarek/UNRES/GIT/unres/PARAM/sccor_pdb_shelly.dat
20 Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm
21 Bending parameter file :
22 /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm
23 Rotamer parameter file :
24 /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm
26 /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart
27 --------------------------------------------------------------------------------
28 ********************************************************************************
29 United-residue force field calculation - parallel job.
30 ********************************************************************************
31 ### LAST MODIFIED 03/28/12 23:29 by czarek
32 ++++ Compile info ++++
34 compiled Fri Oct 5 14:23:25 2012
35 compiled by czarek@piasek3
37 OS release: 2.6.32-42-generic
38 OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012
40 INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
43 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
44 FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
45 FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
46 FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
47 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
50 object = unres.o arcos.o cartprint.o chainbuild...
51 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
52 GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...
53 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
54 E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
55 ++++ End of compile info ++++
57 Potential is GB , exponents are 6 12
59 Disulfide bridge parameters:
60 S-S bridge energy: -5.50
61 d0cm: 3.78 akcm: 15.10
62 akth: 11.00 akct: 12.00
63 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
64 MPI: node= 0 iseed(4)= 0 0 -46
66 ran_num 6.422640197456531E-013
72 Time limit (min): 960.0
74 Library routine used to diagonalize matrices.
76 ********************************************************************************
77 Options in energy minimization:
78 ********************************************************************************
79 MaxMin: 2000 MaxFun: 3000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04
81 Energy-term weights (unscaled):
83 WSCC= 1.352790 (SC-SC)
85 WELEC= 0.715340 (p-p electr)
86 WVDWPP= 0.113710 (p-p VDW)
87 WBOND= 1.000000 (stretching)
88 WANG= 1.138730 (bending)
89 WSCLOC= 0.162580 (SC local)
90 WTOR= 1.985990 (torsional)
91 WTORD= 1.570690 (double torsional)
92 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
93 WEL_LOC= 0.160360 (multi-body 3-rd order)
94 WCORR4= 0.428870 (multi-body 4th order)
95 WCORR5= 0.000000 (multi-body 5th order)
96 WCORR6= 0.000000 (multi-body 6th order)
97 WSCCOR= 0.000000 (back-scloc correlation)
98 WTURN3= 1.687220 (turns, 3rd order)
99 WTURN4= 0.662300 (turns, 4th order)
100 WTURN6= 0.000000 (turns, 6th order)
102 Hydrogen-bonding correlation between contact pairs of peptide groups
104 Scaling factor of 1,4 SC-p interactions: 0.400
105 General scaling factor of SC-p interactions: 1.000
107 Energy-term weights (scaled):
109 WSCC= 1.352790 (SC-SC)
110 WSCP= 1.593040 (SC-p)
111 WELEC= 0.715340 (p-p electr)
112 WVDWPP= 0.113710 (p-p VDW)
113 WBOND= 1.000000 (stretching)
114 WANG= 1.138730 (bending)
115 WSCLOC= 0.162580 (SC local)
116 WTOR= 1.985990 (torsional)
117 WTORD= 1.570690 (double torsional)
118 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
119 WEL_LOC= 0.160360 (multi-body 3-rd order)
120 WCORR4= 0.428870 (multi-body 4th order)
121 WCORR5= 0.000000 (multi-body 5th order)
122 WCORR6= 0.000000 (multi-body 6th order)
123 WSCCOR= 0.000000 (back-scloc correlatkion)
124 WTURN3= 1.687220 (turns, 3rd order)
125 WTURN4= 0.662300 (turns, 4th order)
126 WTURN6= 0.000000 (turns, 6th order)
127 Reference temperature for weights calculation: 300.000000000000
128 Parameters of the SS-bond potential:
129 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
130 11.0000000000000 AKCT 12.0000000000000
131 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
133 EBR -5.50000000000000 SS_DEPTH -7.39571661678271
134 HT 0.000000000000000E+000
135 PDB data will be read from file native.pdb
137 Backbone and SC coordinates as read from the PDB
138 1 21 D -16.309 1.688 -2.582 -16.309 1.688 -2.582
139 2 13 GLN -14.237 -0.233 0.024 -13.329 -2.478 -1.370
140 3 15 GLU -13.142 3.240 1.229 -15.062 5.248 0.948
141 4 15 GLU -11.070 1.319 3.835 -11.736 1.182 6.069
142 5 5 LEU -8.746 -0.695 1.565 -8.382 -2.246 0.216
143 6 6 VAL -7.565 2.726 0.297 -8.204 3.623 -0.690
144 7 19 LYS -6.781 4.350 3.703 -8.097 3.632 6.171
145 8 9 ALA -5.100 1.133 4.800 -5.457 0.459 4.842
146 9 3 PHE -3.074 0.840 1.534 -2.216 0.062 -1.209
147 10 19 LYS -1.718 4.432 1.598 -2.926 6.261 0.150
148 11 9 ALA -1.008 4.156 5.359 -1.530 4.006 5.894
149 12 5 LEU 0.932 0.838 5.078 -0.091 -0.942 5.176
150 13 5 LEU 3.201 2.333 2.390 2.359 2.035 0.462
151 14 19 LYS 3.722 5.651 4.228 2.011 8.138 3.572
152 15 15 GLU 4.889 3.695 7.339 3.014 2.255 8.839
153 16 15 GLU 7.952 2.536 5.280 9.227 5.009 4.955
154 17 19 LYS 8.107 -1.170 6.208 6.887 -3.146 8.081
155 18 3 PHE 6.988 -3.256 3.193 4.409 -3.311 4.506
156 19 12 SER 9.713 -4.027 0.642 10.555 -4.936 0.987
157 20 12 SER 7.481 -5.760 -1.956 7.823 -6.965 -1.668
158 21 13 GLN 3.881 -6.254 -3.192 3.908 -6.241 -6.014
159 22 10 GLY 3.381 -9.715 -1.630 3.381 -9.715 -1.630
160 23 15 GLU 4.541 -8.211 1.698 7.003 -7.296 2.662
161 24 4 ILE 1.687 -5.642 1.826 1.369 -3.998 0.782
162 25 6 VAL -0.672 -8.266 0.268 -0.625 -9.096 -0.962
163 26 9 ALA -0.311 -10.449 3.388 0.314 -10.853 3.556
164 27 9 ALA -0.285 -7.406 5.737 0.146 -6.785 5.638
165 28 5 LEU -3.787 -6.236 4.693 -3.728 -4.706 3.209
166 29 13 GLN -5.111 -9.810 5.218 -4.750 -11.659 3.241
167 30 15 GLU -4.063 -9.457 8.886 -1.800 -10.677 9.444
168 31 13 GLN -5.556 -5.922 9.050 -4.273 -3.666 8.295
169 32 10 GLY -9.043 -7.028 7.983 -9.043 -7.028 7.983
170 33 3 PHE -9.236 -7.443 4.186 -8.648 -4.530 4.349
171 34 16 ASP -10.085 -10.878 2.746 -10.576 -11.938 4.336
172 35 14 ASN -10.366 -9.355 -0.749 -11.669 -8.620 -2.061
173 36 4 ILE -6.666 -8.815 -1.521 -5.735 -7.527 -0.740
174 37 14 ASN -4.112 -10.531 -3.790 -5.331 -10.719 -5.404
175 38 13 GLN -0.839 -9.851 -5.697 1.438 -11.095 -6.768
176 39 12 SER -2.831 -8.353 -8.619 -3.400 -8.824 -9.661
177 40 19 LYS -4.847 -6.064 -6.268 -7.573 -6.010 -5.771
178 41 6 VAL -1.629 -4.811 -4.621 -0.876 -5.364 -3.479
179 42 12 SER 0.308 -4.380 -7.908 0.239 -5.402 -8.672
180 43 18 ARG -2.731 -2.580 -9.403 -6.011 -4.224 -10.572
181 44 2 MET -3.067 -0.279 -6.357 -4.807 -0.653 -4.435
182 45 5 LEU 0.702 0.517 -6.486 2.219 -0.659 -5.555
183 46 11 THR 0.427 1.623 -10.137 0.605 0.736 -11.300
184 47 19 LYS -3.011 3.276 -9.570 -5.552 3.837 -8.502
185 48 3 PHE -2.009 5.280 -6.459 -3.886 4.123 -4.435
186 49 10 GLY 1.542 5.816 -7.773 1.542 5.816 -7.773
187 50 9 ALA 3.792 4.575 -4.952 3.646 3.966 -4.515
188 51 6 VAL 7.622 4.751 -5.047 7.847 6.219 -5.021
189 52 18 ARG 10.428 2.424 -3.849 11.262 -0.883 -4.920
190 53 11 THR 12.904 4.377 -1.669 12.091 5.585 -1.446
191 54 18 ARG 15.633 3.865 0.946 18.657 5.665 0.476
192 55 14 ASN 14.264 4.252 4.509 13.957 2.420 5.346
193 56 9 ALA 16.059 5.178 7.773 15.732 5.188 8.463
194 57 19 LYS 18.245 2.019 7.568 17.066 1.010 9.995
195 58 2 MET 18.831 2.221 3.772 21.357 2.292 4.155
196 59 15 GLU 16.237 -0.535 3.103 15.774 -2.269 5.202
197 60 2 MET 14.551 -0.156 -0.310 15.668 0.539 -1.836
198 61 6 VAL 10.872 -0.175 0.734 10.898 -0.113 2.210
199 62 8 TYR 7.591 1.054 -0.763 6.627 -0.936 -3.346
200 63 1 CYS 6.468 4.552 0.283 7.523 5.455 0.202
201 64 5 LEU 4.018 7.228 -0.855 1.922 7.134 -0.884
202 65 20 PRO 5.035 10.521 -2.593 4.654 9.728 -3.703
203 66 9 ALA 2.971 13.760 -2.518 3.081 14.361 -2.973
204 67 21 D 3.988 17.053 -4.256 3.988 17.053 -4.256
205 nsup= 65 nstart_sup= 2
274 Boundaries in phi angle sampling:
343 nsup= 65 nstart_sup= 2 nstart_seq= 2
344 NZ_START= 2 NZ_END= 66
346 Contact order: 0.253316749585406
347 Shifting contacts: 2 2
423 Geometry of the virtual chain.
424 Res d Theta Gamma Dsc Alpha Beta
425 D 1 0.000 0.000 0.000 0.000 0.000 0.000
426 GLN 2 3.800 0.000 0.000 2.240 134.341 -124.887
427 GLU 3 3.800 85.088 0.000 2.254 145.984 -119.712
428 GLU 4 3.800 85.088 -180.000 2.254 165.761 -119.383
429 LEU 5 3.800 100.862 61.029 1.939 150.012 -43.998
430 VAL 6 3.800 85.042 60.101 1.410 143.527 -76.712
431 LYS 7 3.800 98.415 51.719 2.541 102.244 -53.662
432 ALA 8 3.800 89.333 43.772 0.743 124.673 -73.856
433 PHE 9 3.800 93.002 47.600 2.299 145.839 -17.616
434 LYS 10 3.800 95.761 50.088 2.541 145.353 -103.968
435 ALA 11 3.800 90.825 42.865 0.743 126.329 -72.874
436 LEU 12 3.800 94.796 50.779 1.939 145.616 -102.635
437 LEU 13 3.800 90.765 52.347 1.939 135.062 -104.680
438 LYS 14 3.800 94.712 44.257 2.541 153.069 -110.877
439 GLU 15 3.800 89.364 54.034 2.254 143.083 -101.827
440 GLU 16 3.800 87.833 65.911 2.254 143.650 -140.617
441 LYS 17 3.800 101.146 -136.156 2.541 132.944 -50.123
442 PHE 18 3.800 108.949 108.066 2.299 142.643 176.338
443 SER 19 3.800 115.328 84.879 1.150 120.744 -81.597
444 SER 20 3.800 97.388 -174.849 1.150 122.149 -92.963
445 GLN 21 3.800 145.229 19.035 2.240 122.899 -94.618
446 GLY 22 3.800 96.167 -102.179 0.000 0.000 0.000
447 GLU 23 3.800 87.708 52.129 2.254 144.881 -71.230
448 ILE 24 3.800 93.813 60.495 1.776 129.903 -67.944
449 VAL 25 3.800 89.196 36.496 1.410 137.929 -68.865
450 ALA 26 3.800 90.061 64.876 0.743 127.392 -75.856
451 ALA 27 3.800 92.711 37.778 0.743 125.959 -73.533
452 LEU 28 3.800 93.953 60.852 1.939 144.428 -118.273
453 GLN 29 3.800 89.639 49.049 2.240 146.235 -107.818
454 GLU 30 3.800 87.187 61.120 2.254 145.032 -115.829
455 GLN 31 3.800 91.109 44.322 2.240 149.438 -92.025
456 GLY 32 3.800 94.394 56.746 0.000 0.000 0.000
457 PHE 33 3.800 110.834 -80.743 2.299 139.568 176.940
458 ASP 34 3.800 118.883 119.108 1.709 145.744 -151.055
459 ASN 35 3.800 90.156 171.891 1.684 165.457 -24.707
460 ILE 36 3.800 99.786 74.292 1.776 171.076 -2.676
461 ASN 37 3.800 134.742 106.179 1.684 111.842 -90.686
462 GLN 38 3.800 141.528 154.314 2.240 141.482 -55.701
463 SER 39 3.800 90.276 -83.188 1.150 149.270 -72.325
464 LYS 40 3.800 92.229 49.958 2.541 169.764 -115.140
465 VAL 41 3.800 90.983 50.412 1.410 143.767 -77.293
466 SER 42 3.800 95.311 43.548 1.150 110.306 -77.022
467 ARG 43 3.800 89.235 46.977 3.020 137.190 -80.014
468 MET 44 3.800 92.375 48.901 2.142 153.603 -103.522
469 LEU 45 3.800 90.668 48.245 1.939 148.604 -94.635
470 THR 46 3.800 91.224 54.604 1.393 139.687 -84.515
471 LYS 47 3.800 92.734 37.794 2.541 125.280 -22.637
472 PHE 48 3.800 96.336 49.291 2.299 139.267 -136.897
473 GLY 49 3.800 92.128 34.111 0.000 0.000 0.000
474 ALA 50 3.800 104.355 -126.423 0.743 149.390 -68.581
475 VAL 51 3.800 123.753 -177.197 1.410 150.382 -108.385
476 ARG 52 3.800 134.004 -142.309 3.020 169.545 -60.351
477 THR 53 3.800 109.931 -128.122 1.393 146.483 -104.053
478 ARG 54 3.800 141.590 160.792 3.020 137.298 -86.171
479 ASN 55 3.800 111.584 -96.038 1.684 109.666 -76.240
480 ALA 56 3.800 130.331 -155.911 0.743 128.684 -76.112
481 LYS 57 3.800 91.279 -62.702 2.541 133.320 -146.864
482 MET 58 3.800 95.511 40.432 2.142 121.009 -125.157
483 GLU 59 3.800 91.794 -102.279 2.254 170.731 -151.508
484 MET 60 3.800 112.439 150.822 2.142 160.522 122.577
485 VAL 61 3.800 100.366 -126.173 1.410 150.183 -98.626
486 TYR 62 3.800 136.018 157.820 2.484 163.623 129.853
487 CYS 63 3.800 116.166 -93.286 1.237 121.668 -77.637
488 LEU 64 3.800 138.758 163.693 1.939 167.831 30.516
489 PRO 65 3.800 124.430 -106.601 1.345 99.123 -107.923
490 ALA 66 3.800 124.679 -154.465 0.743 64.215 12.653
491 D 67 3.800 124.679 -180.000 0.000 0.000 0.000
494 ********************************************************************************
495 Processor 0: end reading molecular data.
496 ********************************************************************************
499 Energy minimization of multiple conformations calculation.
501 Conformations will be energy-minimized.
502 ********************************************************************************
504 Conformation # 1 read
505 Conformation # 2 read
506 Conformation # 3 read
509 Conformation # 3 sumsl return code 4
511 Virtual-chain energies:
513 EVDW= -2.026097E+02 WEIGHT= 1.352790D+00 (SC-SC)
514 EVDW2= 2.208432E+02 WEIGHT= 1.593040D+00 (SC-p)
515 EES= -4.774748E+02 WEIGHT= 7.153400D-01 (p-p)
516 EVDWPP= -5.835405E+01 WEIGHT= 1.137100D-01 (p-p VDW)
517 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
518 EBE= -1.274757E+02 WEIGHT= 1.138730D+00 (bending)
519 ESC= 9.905430E+01 WEIGHT= 1.625800D-01 (SC local)
520 ETORS= 6.893515E+01 WEIGHT= 1.985990D+00 (torsional)
521 ETORSD= 9.687126E-01 WEIGHT= 1.570690D+00 (double torsional)
522 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
523 ECORR4= -3.703974E+02 WEIGHT= 4.288700D-01 (multi-body)
524 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
525 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
526 EELLO= -1.662440E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
527 ETURN3= 9.562678E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
528 ETURN4= -2.979353E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
529 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
530 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
531 EDIHC= 0.000000E+00 (dihedral angle constraints)
532 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
533 UCONST= 0.000000E+00 (Constraint energy)
534 ETOT= -2.632468E+02 (total)
535 RMS deviation from the reference structure: 9.586
536 % of native contacts: 38.889
537 % of nonnative contacts: 71.429
539 Conformation # 4 read
542 Conformation # 1 sumsl return code 4
544 Virtual-chain energies:
546 EVDW= -1.950485E+02 WEIGHT= 1.352790D+00 (SC-SC)
547 EVDW2= 2.213001E+02 WEIGHT= 1.593040D+00 (SC-p)
548 EES= -4.851222E+02 WEIGHT= 7.153400D-01 (p-p)
549 EVDWPP= -7.745917E+01 WEIGHT= 1.137100D-01 (p-p VDW)
550 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
551 EBE= -1.280346E+02 WEIGHT= 1.138730D+00 (bending)
552 ESC= 1.035590E+02 WEIGHT= 1.625800D-01 (SC local)
553 ETORS= 6.994536E+01 WEIGHT= 1.985990D+00 (torsional)
554 ETORSD= 4.413156E-01 WEIGHT= 1.570690D+00 (double torsional)
555 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
556 ECORR4= -3.771971E+02 WEIGHT= 4.288700D-01 (multi-body)
557 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
558 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
559 EELLO= -1.515186E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
560 ETURN3= 9.788206E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
561 ETURN4= -3.299814E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
562 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
563 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
564 EDIHC= 0.000000E+00 (dihedral angle constraints)
565 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
566 UCONST= 0.000000E+00 (Constraint energy)
567 ETOT= -2.577463E+02 (total)
568 RMS deviation from the reference structure: 8.351
569 % of native contacts: 37.500
570 % of nonnative contacts: 71.579
572 Conformation # 5 read
575 Conformation # 2 sumsl return code 4
577 Virtual-chain energies:
579 EVDW= -1.889550E+02 WEIGHT= 1.352790D+00 (SC-SC)
580 EVDW2= 2.224387E+02 WEIGHT= 1.593040D+00 (SC-p)
581 EES= -4.862557E+02 WEIGHT= 7.153400D-01 (p-p)
582 EVDWPP= -5.987022E+01 WEIGHT= 1.137100D-01 (p-p VDW)
583 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
584 EBE= -1.188488E+02 WEIGHT= 1.138730D+00 (bending)
585 ESC= 1.039741E+02 WEIGHT= 1.625800D-01 (SC local)
586 ETORS= 6.882842E+01 WEIGHT= 1.985990D+00 (torsional)
587 ETORSD= -9.081338E-01 WEIGHT= 1.570690D+00 (double torsional)
588 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
589 ECORR4= -3.817588E+02 WEIGHT= 4.288700D-01 (multi-body)
590 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
591 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
592 EELLO= -1.397630E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
593 ETURN3= 9.557063E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
594 ETURN4= -4.633597E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
595 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
596 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
597 EDIHC= 0.000000E+00 (dihedral angle constraints)
598 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
599 UCONST= 0.000000E+00 (Constraint energy)
600 ETOT= -2.468614E+02 (total)
601 RMS deviation from the reference structure: 8.617
602 % of native contacts: 38.889
603 % of nonnative contacts: 69.565
605 Conformation # 6 read
608 Conformation # 4 sumsl return code 4
610 Virtual-chain energies:
612 EVDW= -1.804318E+02 WEIGHT= 1.352790D+00 (SC-SC)
613 EVDW2= 2.088054E+02 WEIGHT= 1.593040D+00 (SC-p)
614 EES= -4.547426E+02 WEIGHT= 7.153400D-01 (p-p)
615 EVDWPP= -5.526293E+01 WEIGHT= 1.137100D-01 (p-p VDW)
616 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
617 EBE= -1.151099E+02 WEIGHT= 1.138730D+00 (bending)
618 ESC= 7.567949E+01 WEIGHT= 1.625800D-01 (SC local)
619 ETORS= 6.397082E+01 WEIGHT= 1.985990D+00 (torsional)
620 ETORSD= -1.340927E+00 WEIGHT= 1.570690D+00 (double torsional)
621 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
622 ECORR4= -3.562559E+02 WEIGHT= 4.288700D-01 (multi-body)
623 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
624 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
625 EELLO= -2.101991E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
626 ETURN3= 8.995549E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
627 ETURN4= 1.599276E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
628 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
629 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
630 EDIHC= 0.000000E+00 (dihedral angle constraints)
631 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
632 UCONST= 0.000000E+00 (Constraint energy)
633 ETOT= -2.401908E+02 (total)
634 RMS deviation from the reference structure: 3.504
635 % of native contacts: 41.667
636 % of nonnative contacts: 66.292
638 Conformation # 7 read
641 Conformation # 6 sumsl return code 4
643 Virtual-chain energies:
645 EVDW= -1.852747E+02 WEIGHT= 1.352790D+00 (SC-SC)
646 EVDW2= 2.033247E+02 WEIGHT= 1.593040D+00 (SC-p)
647 EES= -4.434869E+02 WEIGHT= 7.153400D-01 (p-p)
648 EVDWPP= -6.781975E+01 WEIGHT= 1.137100D-01 (p-p VDW)
649 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
650 EBE= -1.204656E+02 WEIGHT= 1.138730D+00 (bending)
651 ESC= 1.163674E+02 WEIGHT= 1.625800D-01 (SC local)
652 ETORS= 6.503850E+01 WEIGHT= 1.985990D+00 (torsional)
653 ETORSD= 1.283333E+00 WEIGHT= 1.570690D+00 (double torsional)
654 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
655 ECORR4= -3.425055E+02 WEIGHT= 4.288700D-01 (multi-body)
656 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
657 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
658 EELLO= -4.180701E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
659 ETURN3= 9.194152E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
660 ETURN4= -1.205593E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
661 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
662 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
663 EDIHC= 0.000000E+00 (dihedral angle constraints)
664 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
665 UCONST= 0.000000E+00 (Constraint energy)
666 ETOT= -2.320000E+02 (total)
667 RMS deviation from the reference structure: 7.943
668 % of native contacts: 41.667
669 % of nonnative contacts: 68.421
671 Conformation # 8 read
674 Conformation # 5 sumsl return code 4
676 Virtual-chain energies:
678 EVDW= -1.965450E+02 WEIGHT= 1.352790D+00 (SC-SC)
679 EVDW2= 2.161057E+02 WEIGHT= 1.593040D+00 (SC-p)
680 EES= -4.675890E+02 WEIGHT= 7.153400D-01 (p-p)
681 EVDWPP= -6.387579E+01 WEIGHT= 1.137100D-01 (p-p VDW)
682 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
683 EBE= -1.196771E+02 WEIGHT= 1.138730D+00 (bending)
684 ESC= 1.061175E+02 WEIGHT= 1.625800D-01 (SC local)
685 ETORS= 6.754282E+01 WEIGHT= 1.985990D+00 (torsional)
686 ETORSD= 4.445804E-01 WEIGHT= 1.570690D+00 (double torsional)
687 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
688 ECORR4= -3.637181E+02 WEIGHT= 4.288700D-01 (multi-body)
689 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
690 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
691 EELLO= -7.089827E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
692 ETURN3= 9.285161E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
693 ETURN4= -4.540948E-01 WEIGHT= 6.623000D-01 (turns, 4th order)
694 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
695 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
696 EDIHC= 0.000000E+00 (dihedral angle constraints)
697 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
698 UCONST= 0.000000E+00 (Constraint energy)
699 ETOT= -2.483214E+02 (total)
700 RMS deviation from the reference structure: 7.518
701 % of native contacts: 47.222
702 % of nonnative contacts: 64.583
704 Conformation # 9 read
707 Conformation # 7 sumsl return code 4
709 Virtual-chain energies:
711 EVDW= -2.026939E+02 WEIGHT= 1.352790D+00 (SC-SC)
712 EVDW2= 2.288875E+02 WEIGHT= 1.593040D+00 (SC-p)
713 EES= -4.915070E+02 WEIGHT= 7.153400D-01 (p-p)
714 EVDWPP= -6.242267E+01 WEIGHT= 1.137100D-01 (p-p VDW)
715 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
716 EBE= -1.280777E+02 WEIGHT= 1.138730D+00 (bending)
717 ESC= 9.549934E+01 WEIGHT= 1.625800D-01 (SC local)
718 ETORS= 7.008345E+01 WEIGHT= 1.985990D+00 (torsional)
719 ETORSD= 1.117652E+00 WEIGHT= 1.570690D+00 (double torsional)
720 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
721 ECORR4= -3.825723E+02 WEIGHT= 4.288700D-01 (multi-body)
722 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
723 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
724 EELLO= -2.210557E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
725 ETURN3= 9.625059E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
726 ETURN4= -2.776749E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
727 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
728 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
729 EDIHC= 0.000000E+00 (dihedral angle constraints)
730 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
731 UCONST= 0.000000E+00 (Constraint energy)
732 ETOT= -2.647090E+02 (total)
733 RMS deviation from the reference structure: 9.712
734 % of native contacts: 41.667
735 % of nonnative contacts: 68.421
737 Conformation # 10 read
740 Conformation # 9 sumsl return code 4
742 Virtual-chain energies:
744 EVDW= -2.018924E+02 WEIGHT= 1.352790D+00 (SC-SC)
745 EVDW2= 2.103418E+02 WEIGHT= 1.593040D+00 (SC-p)
746 EES= -4.440934E+02 WEIGHT= 7.153400D-01 (p-p)
747 EVDWPP= -6.576468E+01 WEIGHT= 1.137100D-01 (p-p VDW)
748 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
749 EBE= -1.249239E+02 WEIGHT= 1.138730D+00 (bending)
750 ESC= 9.964531E+01 WEIGHT= 1.625800D-01 (SC local)
751 ETORS= 6.638910E+01 WEIGHT= 1.985990D+00 (torsional)
752 ETORSD= 1.127032E+00 WEIGHT= 1.570690D+00 (double torsional)
753 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
754 ECORR4= -3.487652E+02 WEIGHT= 4.288700D-01 (multi-body)
755 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
756 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
757 EELLO= -2.933602E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
758 ETURN3= 8.837256E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
759 ETURN4= -3.044425E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
760 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
761 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
762 EDIHC= 0.000000E+00 (dihedral angle constraints)
763 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
764 UCONST= 0.000000E+00 (Constraint energy)
765 ETOT= -2.628187E+02 (total)
766 RMS deviation from the reference structure: 3.564
767 % of native contacts: 61.111
768 % of nonnative contacts: 55.556
772 Conformation # 8 sumsl return code 4
774 Virtual-chain energies:
776 EVDW= -1.823480E+02 WEIGHT= 1.352790D+00 (SC-SC)
777 EVDW2= 2.177553E+02 WEIGHT= 1.593040D+00 (SC-p)
778 EES= -4.928109E+02 WEIGHT= 7.153400D-01 (p-p)
779 EVDWPP= -3.405499E+01 WEIGHT= 1.137100D-01 (p-p VDW)
780 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
781 EBE= -1.177715E+02 WEIGHT= 1.138730D+00 (bending)
782 ESC= 1.098859E+02 WEIGHT= 1.625800D-01 (SC local)
783 ETORS= 7.071148E+01 WEIGHT= 1.985990D+00 (torsional)
784 ETORSD= -1.838157E+00 WEIGHT= 1.570690D+00 (double torsional)
785 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
786 ECORR4= -3.851073E+02 WEIGHT= 4.288700D-01 (multi-body)
787 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
788 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
789 EELLO= -2.253149E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
790 ETURN3= 9.861626E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
791 ETURN4= -4.988905E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
792 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
793 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
794 EDIHC= 0.000000E+00 (dihedral angle constraints)
795 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
796 UCONST= 0.000000E+00 (Constraint energy)
797 ETOT= -2.405759E+02 (total)
798 RMS deviation from the reference structure: 9.810
799 % of native contacts: 41.667
800 % of nonnative contacts: 68.421
804 Conformation # 10 sumsl return code 4
806 Virtual-chain energies:
808 EVDW= -1.904433E+02 WEIGHT= 1.352790D+00 (SC-SC)
809 EVDW2= 2.094387E+02 WEIGHT= 1.593040D+00 (SC-p)
810 EES= -4.457094E+02 WEIGHT= 7.153400D-01 (p-p)
811 EVDWPP= -7.645647E+01 WEIGHT= 1.137100D-01 (p-p VDW)
812 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
813 EBE= -1.194311E+02 WEIGHT= 1.138730D+00 (bending)
814 ESC= 1.020240E+02 WEIGHT= 1.625800D-01 (SC local)
815 ETORS= 6.368593E+01 WEIGHT= 1.985990D+00 (torsional)
816 ETORSD= -2.528350E+00 WEIGHT= 1.570690D+00 (double torsional)
817 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
818 ECORR4= -3.496023E+02 WEIGHT= 4.288700D-01 (multi-body)
819 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
820 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
821 EELLO= -1.077397E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
822 ETURN3= 9.086824E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
823 ETURN4= 3.903171E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
824 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
825 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
826 EDIHC= 0.000000E+00 (dihedral angle constraints)
827 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
828 UCONST= 0.000000E+00 (Constraint energy)
829 ETOT= -2.441793E+02 (total)
830 RMS deviation from the reference structure: 9.271
831 % of native contacts: 45.833
832 % of nonnative contacts: 63.736
834 CG processor 0 is finishing work.
835 Total wall clock time 17.0195312500000 sec