1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1aoy_eval.inp
5 Output file : 1aoy_eval.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 Thu Oct 4 14:48:56 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 Energy-term weights (unscaled):
78 WSCC= 1.352790 (SC-SC)
80 WELEC= 0.715340 (p-p electr)
81 WVDWPP= 0.113710 (p-p VDW)
82 WBOND= 1.000000 (stretching)
83 WANG= 1.138730 (bending)
84 WSCLOC= 0.162580 (SC local)
85 WTOR= 1.985990 (torsional)
86 WTORD= 1.570690 (double torsional)
87 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
88 WEL_LOC= 0.160360 (multi-body 3-rd order)
89 WCORR4= 0.428870 (multi-body 4th order)
90 WCORR5= 0.000000 (multi-body 5th order)
91 WCORR6= 0.000000 (multi-body 6th order)
92 WSCCOR= 0.000000 (back-scloc correlation)
93 WTURN3= 1.687220 (turns, 3rd order)
94 WTURN4= 0.662300 (turns, 4th order)
95 WTURN6= 0.000000 (turns, 6th order)
97 Hydrogen-bonding correlation between contact pairs of peptide groups
99 Scaling factor of 1,4 SC-p interactions: 0.400
100 General scaling factor of SC-p interactions: 1.000
102 Energy-term weights (scaled):
104 WSCC= 1.352790 (SC-SC)
105 WSCP= 1.593040 (SC-p)
106 WELEC= 0.715340 (p-p electr)
107 WVDWPP= 0.113710 (p-p VDW)
108 WBOND= 1.000000 (stretching)
109 WANG= 1.138730 (bending)
110 WSCLOC= 0.162580 (SC local)
111 WTOR= 1.985990 (torsional)
112 WTORD= 1.570690 (double torsional)
113 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
114 WEL_LOC= 0.160360 (multi-body 3-rd order)
115 WCORR4= 0.428870 (multi-body 4th order)
116 WCORR5= 0.000000 (multi-body 5th order)
117 WCORR6= 0.000000 (multi-body 6th order)
118 WSCCOR= 0.000000 (back-scloc correlatkion)
119 WTURN3= 1.687220 (turns, 3rd order)
120 WTURN4= 0.662300 (turns, 4th order)
121 WTURN6= 0.000000 (turns, 6th order)
122 Reference temperature for weights calculation: 300.000000000000
123 Parameters of the SS-bond potential:
124 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
125 11.0000000000000 AKCT 12.0000000000000
126 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
128 EBR -5.50000000000000 SS_DEPTH -7.39571661678271
129 HT 0.000000000000000E+000
130 PDB data will be read from file native.pdb
132 Backbone and SC coordinates as read from the PDB
133 1 21 D -16.309 1.688 -2.582 -16.309 1.688 -2.582
134 2 13 GLN -14.237 -0.233 0.024 -13.329 -2.478 -1.370
135 3 15 GLU -13.142 3.240 1.229 -15.062 5.248 0.948
136 4 15 GLU -11.070 1.319 3.835 -11.736 1.182 6.069
137 5 5 LEU -8.746 -0.695 1.565 -8.382 -2.246 0.216
138 6 6 VAL -7.565 2.726 0.297 -8.204 3.623 -0.690
139 7 19 LYS -6.781 4.350 3.703 -8.097 3.632 6.171
140 8 9 ALA -5.100 1.133 4.800 -5.457 0.459 4.842
141 9 3 PHE -3.074 0.840 1.534 -2.216 0.062 -1.209
142 10 19 LYS -1.718 4.432 1.598 -2.926 6.261 0.150
143 11 9 ALA -1.008 4.156 5.359 -1.530 4.006 5.894
144 12 5 LEU 0.932 0.838 5.078 -0.091 -0.942 5.176
145 13 5 LEU 3.201 2.333 2.390 2.359 2.035 0.462
146 14 19 LYS 3.722 5.651 4.228 2.011 8.138 3.572
147 15 15 GLU 4.889 3.695 7.339 3.014 2.255 8.839
148 16 15 GLU 7.952 2.536 5.280 9.227 5.009 4.955
149 17 19 LYS 8.107 -1.170 6.208 6.887 -3.146 8.081
150 18 3 PHE 6.988 -3.256 3.193 4.409 -3.311 4.506
151 19 12 SER 9.713 -4.027 0.642 10.555 -4.936 0.987
152 20 12 SER 7.481 -5.760 -1.956 7.823 -6.965 -1.668
153 21 13 GLN 3.881 -6.254 -3.192 3.908 -6.241 -6.014
154 22 10 GLY 3.381 -9.715 -1.630 3.381 -9.715 -1.630
155 23 15 GLU 4.541 -8.211 1.698 7.003 -7.296 2.662
156 24 4 ILE 1.687 -5.642 1.826 1.369 -3.998 0.782
157 25 6 VAL -0.672 -8.266 0.268 -0.625 -9.096 -0.962
158 26 9 ALA -0.311 -10.449 3.388 0.314 -10.853 3.556
159 27 9 ALA -0.285 -7.406 5.737 0.146 -6.785 5.638
160 28 5 LEU -3.787 -6.236 4.693 -3.728 -4.706 3.209
161 29 13 GLN -5.111 -9.810 5.218 -4.750 -11.659 3.241
162 30 15 GLU -4.063 -9.457 8.886 -1.800 -10.677 9.444
163 31 13 GLN -5.556 -5.922 9.050 -4.273 -3.666 8.295
164 32 10 GLY -9.043 -7.028 7.983 -9.043 -7.028 7.983
165 33 3 PHE -9.236 -7.443 4.186 -8.648 -4.530 4.349
166 34 16 ASP -10.085 -10.878 2.746 -10.576 -11.938 4.336
167 35 14 ASN -10.366 -9.355 -0.749 -11.669 -8.620 -2.061
168 36 4 ILE -6.666 -8.815 -1.521 -5.735 -7.527 -0.740
169 37 14 ASN -4.112 -10.531 -3.790 -5.331 -10.719 -5.404
170 38 13 GLN -0.839 -9.851 -5.697 1.438 -11.095 -6.768
171 39 12 SER -2.831 -8.353 -8.619 -3.400 -8.824 -9.661
172 40 19 LYS -4.847 -6.064 -6.268 -7.573 -6.010 -5.771
173 41 6 VAL -1.629 -4.811 -4.621 -0.876 -5.364 -3.479
174 42 12 SER 0.308 -4.380 -7.908 0.239 -5.402 -8.672
175 43 18 ARG -2.731 -2.580 -9.403 -6.011 -4.224 -10.572
176 44 2 MET -3.067 -0.279 -6.357 -4.807 -0.653 -4.435
177 45 5 LEU 0.702 0.517 -6.486 2.219 -0.659 -5.555
178 46 11 THR 0.427 1.623 -10.137 0.605 0.736 -11.300
179 47 19 LYS -3.011 3.276 -9.570 -5.552 3.837 -8.502
180 48 3 PHE -2.009 5.280 -6.459 -3.886 4.123 -4.435
181 49 10 GLY 1.542 5.816 -7.773 1.542 5.816 -7.773
182 50 9 ALA 3.792 4.575 -4.952 3.646 3.966 -4.515
183 51 6 VAL 7.622 4.751 -5.047 7.847 6.219 -5.021
184 52 18 ARG 10.428 2.424 -3.849 11.262 -0.883 -4.920
185 53 11 THR 12.904 4.377 -1.669 12.091 5.585 -1.446
186 54 18 ARG 15.633 3.865 0.946 18.657 5.665 0.476
187 55 14 ASN 14.264 4.252 4.509 13.957 2.420 5.346
188 56 9 ALA 16.059 5.178 7.773 15.732 5.188 8.463
189 57 19 LYS 18.245 2.019 7.568 17.066 1.010 9.995
190 58 2 MET 18.831 2.221 3.772 21.357 2.292 4.155
191 59 15 GLU 16.237 -0.535 3.103 15.774 -2.269 5.202
192 60 2 MET 14.551 -0.156 -0.310 15.668 0.539 -1.836
193 61 6 VAL 10.872 -0.175 0.734 10.898 -0.113 2.210
194 62 8 TYR 7.591 1.054 -0.763 6.627 -0.936 -3.346
195 63 1 CYS 6.468 4.552 0.283 7.523 5.455 0.202
196 64 5 LEU 4.018 7.228 -0.855 1.922 7.134 -0.884
197 65 20 PRO 5.035 10.521 -2.593 4.654 9.728 -3.703
198 66 9 ALA 2.971 13.760 -2.518 3.081 14.361 -2.973
199 67 21 D 3.988 17.053 -4.256 3.988 17.053 -4.256
200 nsup= 65 nstart_sup= 2
269 Boundaries in phi angle sampling:
338 nsup= 65 nstart_sup= 2 nstart_seq= 2
339 NZ_START= 2 NZ_END= 66
341 Contact order: 0.253316749585406
342 Shifting contacts: 2 2
418 Geometry of the virtual chain.
419 Res d Theta Gamma Dsc Alpha Beta
420 D 1 0.000 0.000 0.000 0.000 0.000 0.000
421 GLN 2 3.800 0.000 0.000 2.240 134.341 -124.887
422 GLU 3 3.800 85.088 0.000 2.254 145.984 -119.712
423 GLU 4 3.800 85.088 -180.000 2.254 165.761 -119.383
424 LEU 5 3.800 100.862 61.029 1.939 150.012 -43.998
425 VAL 6 3.800 85.042 60.101 1.410 143.527 -76.712
426 LYS 7 3.800 98.415 51.719 2.541 102.244 -53.662
427 ALA 8 3.800 89.333 43.772 0.743 124.673 -73.856
428 PHE 9 3.800 93.002 47.600 2.299 145.839 -17.616
429 LYS 10 3.800 95.761 50.088 2.541 145.353 -103.968
430 ALA 11 3.800 90.825 42.865 0.743 126.329 -72.874
431 LEU 12 3.800 94.796 50.779 1.939 145.616 -102.635
432 LEU 13 3.800 90.765 52.347 1.939 135.062 -104.680
433 LYS 14 3.800 94.712 44.257 2.541 153.069 -110.877
434 GLU 15 3.800 89.364 54.034 2.254 143.083 -101.827
435 GLU 16 3.800 87.833 65.911 2.254 143.650 -140.617
436 LYS 17 3.800 101.146 -136.156 2.541 132.944 -50.123
437 PHE 18 3.800 108.949 108.066 2.299 142.643 176.338
438 SER 19 3.800 115.328 84.879 1.150 120.744 -81.597
439 SER 20 3.800 97.388 -174.849 1.150 122.149 -92.963
440 GLN 21 3.800 145.229 19.035 2.240 122.899 -94.618
441 GLY 22 3.800 96.167 -102.179 0.000 0.000 0.000
442 GLU 23 3.800 87.708 52.129 2.254 144.881 -71.230
443 ILE 24 3.800 93.813 60.495 1.776 129.903 -67.944
444 VAL 25 3.800 89.196 36.496 1.410 137.929 -68.865
445 ALA 26 3.800 90.061 64.876 0.743 127.392 -75.856
446 ALA 27 3.800 92.711 37.778 0.743 125.959 -73.533
447 LEU 28 3.800 93.953 60.852 1.939 144.428 -118.273
448 GLN 29 3.800 89.639 49.049 2.240 146.235 -107.818
449 GLU 30 3.800 87.187 61.120 2.254 145.032 -115.829
450 GLN 31 3.800 91.109 44.322 2.240 149.438 -92.025
451 GLY 32 3.800 94.394 56.746 0.000 0.000 0.000
452 PHE 33 3.800 110.834 -80.743 2.299 139.568 176.940
453 ASP 34 3.800 118.883 119.108 1.709 145.744 -151.055
454 ASN 35 3.800 90.156 171.891 1.684 165.457 -24.707
455 ILE 36 3.800 99.786 74.292 1.776 171.076 -2.676
456 ASN 37 3.800 134.742 106.179 1.684 111.842 -90.686
457 GLN 38 3.800 141.528 154.314 2.240 141.482 -55.701
458 SER 39 3.800 90.276 -83.188 1.150 149.270 -72.325
459 LYS 40 3.800 92.229 49.958 2.541 169.764 -115.140
460 VAL 41 3.800 90.983 50.412 1.410 143.767 -77.293
461 SER 42 3.800 95.311 43.548 1.150 110.306 -77.022
462 ARG 43 3.800 89.235 46.977 3.020 137.190 -80.014
463 MET 44 3.800 92.375 48.901 2.142 153.603 -103.522
464 LEU 45 3.800 90.668 48.245 1.939 148.604 -94.635
465 THR 46 3.800 91.224 54.604 1.393 139.687 -84.515
466 LYS 47 3.800 92.734 37.794 2.541 125.280 -22.637
467 PHE 48 3.800 96.336 49.291 2.299 139.267 -136.897
468 GLY 49 3.800 92.128 34.111 0.000 0.000 0.000
469 ALA 50 3.800 104.355 -126.423 0.743 149.390 -68.581
470 VAL 51 3.800 123.753 -177.197 1.410 150.382 -108.385
471 ARG 52 3.800 134.004 -142.309 3.020 169.545 -60.351
472 THR 53 3.800 109.931 -128.122 1.393 146.483 -104.053
473 ARG 54 3.800 141.590 160.792 3.020 137.298 -86.171
474 ASN 55 3.800 111.584 -96.038 1.684 109.666 -76.240
475 ALA 56 3.800 130.331 -155.911 0.743 128.684 -76.112
476 LYS 57 3.800 91.279 -62.702 2.541 133.320 -146.864
477 MET 58 3.800 95.511 40.432 2.142 121.009 -125.157
478 GLU 59 3.800 91.794 -102.279 2.254 170.731 -151.508
479 MET 60 3.800 112.439 150.822 2.142 160.522 122.577
480 VAL 61 3.800 100.366 -126.173 1.410 150.183 -98.626
481 TYR 62 3.800 136.018 157.820 2.484 163.623 129.853
482 CYS 63 3.800 116.166 -93.286 1.237 121.668 -77.637
483 LEU 64 3.800 138.758 163.693 1.939 167.831 30.516
484 PRO 65 3.800 124.430 -106.601 1.345 99.123 -107.923
485 ALA 66 3.800 124.679 -154.465 0.743 64.215 12.653
486 D 67 3.800 124.679 -180.000 0.000 0.000 0.000
489 ********************************************************************************
490 Processor 0: end reading molecular data.
491 ********************************************************************************
494 Energy minimization of multiple conformations calculation.
496 ********************************************************************************
501 Virtual-chain energies:
503 EVDW= -1.714345E+02 WEIGHT= 1.352790D+00 (SC-SC)
504 EVDW2= 1.940496E+02 WEIGHT= 1.593040D+00 (SC-p)
505 EES= -4.269439E+02 WEIGHT= 7.153400D-01 (p-p)
506 EVDWPP= -1.218426E+02 WEIGHT= 1.137100D-01 (p-p VDW)
507 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
508 EBE= -1.139677E+02 WEIGHT= 1.138730D+00 (bending)
509 ESC= 1.086007E+02 WEIGHT= 1.625800D-01 (SC local)
510 ETORS= 7.419207E+01 WEIGHT= 1.985990D+00 (torsional)
511 ETORSD= 1.755388E+00 WEIGHT= 1.570690D+00 (double torsional)
512 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
513 ECORR4= -3.313378E+02 WEIGHT= 4.288700D-01 (multi-body)
514 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
515 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
516 EELLO= -2.686664E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
517 ETURN3= 9.366035E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
518 ETURN4= -6.391963E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
519 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
520 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
521 EDIHC= 0.000000E+00 (dihedral angle constraints)
522 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
523 UCONST= 0.000000E+00 (Constraint energy)
524 ETOT= -1.966882E+02 (total)
525 RMS deviation from the reference structure: 9.675
526 % of native contacts: 40.278
527 % of nonnative contacts: 64.634
532 Virtual-chain energies:
534 EVDW= -1.493158E+02 WEIGHT= 1.352790D+00 (SC-SC)
535 EVDW2= 1.983670E+02 WEIGHT= 1.593040D+00 (SC-p)
536 EES= -4.302510E+02 WEIGHT= 7.153400D-01 (p-p)
537 EVDWPP= -1.260843E+02 WEIGHT= 1.137100D-01 (p-p VDW)
538 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
539 EBE= -1.157731E+02 WEIGHT= 1.138730D+00 (bending)
540 ESC= 9.296781E+01 WEIGHT= 1.625800D-01 (SC local)
541 ETORS= 7.031734E+01 WEIGHT= 1.985990D+00 (torsional)
542 ETORSD= 1.823315E+00 WEIGHT= 1.570690D+00 (double torsional)
543 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
544 ECORR4= -3.346633E+02 WEIGHT= 4.288700D-01 (multi-body)
545 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
546 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
547 EELLO= -1.904348E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
548 ETURN3= 9.020244E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
549 ETURN4= -5.002635E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
550 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
551 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
552 EDIHC= 0.000000E+00 (dihedral angle constraints)
553 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
554 UCONST= 0.000000E+00 (Constraint energy)
555 ETOT= -1.800081E+02 (total)
556 RMS deviation from the reference structure: 6.562
557 % of native contacts: 38.889
558 % of nonnative contacts: 62.667
563 Virtual-chain energies:
565 EVDW= -1.707402E+02 WEIGHT= 1.352790D+00 (SC-SC)
566 EVDW2= 1.931157E+02 WEIGHT= 1.593040D+00 (SC-p)
567 EES= -4.222180E+02 WEIGHT= 7.153400D-01 (p-p)
568 EVDWPP= -1.275709E+02 WEIGHT= 1.137100D-01 (p-p VDW)
569 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
570 EBE= -1.161719E+02 WEIGHT= 1.138730D+00 (bending)
571 ESC= 9.745799E+01 WEIGHT= 1.625800D-01 (SC local)
572 ETORS= 7.131355E+01 WEIGHT= 1.985990D+00 (torsional)
573 ETORSD= 2.037032E+00 WEIGHT= 1.570690D+00 (double torsional)
574 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
575 ECORR4= -3.285407E+02 WEIGHT= 4.288700D-01 (multi-body)
576 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
577 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
578 EELLO= -2.040810E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
579 ETURN3= 9.077850E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
580 ETURN4= -4.236616E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
581 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
582 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
583 EDIHC= 0.000000E+00 (dihedral angle constraints)
584 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
585 UCONST= 0.000000E+00 (Constraint energy)
586 ETOT= -2.053028E+02 (total)
587 RMS deviation from the reference structure: 10.007
588 % of native contacts: 38.889
589 % of nonnative contacts: 65.000
594 Virtual-chain energies:
596 EVDW= -1.514455E+02 WEIGHT= 1.352790D+00 (SC-SC)
597 EVDW2= 1.868166E+02 WEIGHT= 1.593040D+00 (SC-p)
598 EES= -4.042560E+02 WEIGHT= 7.153400D-01 (p-p)
599 EVDWPP= -1.192392E+02 WEIGHT= 1.137100D-01 (p-p VDW)
600 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
601 EBE= -1.082114E+02 WEIGHT= 1.138730D+00 (bending)
602 ESC= 8.943898E+01 WEIGHT= 1.625800D-01 (SC local)
603 ETORS= 6.695859E+01 WEIGHT= 1.985990D+00 (torsional)
604 ETORSD= 2.777423E+00 WEIGHT= 1.570690D+00 (double torsional)
605 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
606 ECORR4= -3.164417E+02 WEIGHT= 4.288700D-01 (multi-body)
607 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
608 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
609 EELLO= -1.536936E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
610 ETURN3= 8.732542E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
611 ETURN4= -3.763768E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
612 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
613 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
614 EDIHC= 0.000000E+00 (dihedral angle constraints)
615 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
616 UCONST= 0.000000E+00 (Constraint energy)
617 ETOT= -1.746803E+02 (total)
618 RMS deviation from the reference structure: 3.802
619 % of native contacts: 43.056
620 % of nonnative contacts: 58.667
625 Virtual-chain energies:
627 EVDW= -1.666488E+02 WEIGHT= 1.352790D+00 (SC-SC)
628 EVDW2= 1.875893E+02 WEIGHT= 1.593040D+00 (SC-p)
629 EES= -4.080298E+02 WEIGHT= 7.153400D-01 (p-p)
630 EVDWPP= -1.297724E+02 WEIGHT= 1.137100D-01 (p-p VDW)
631 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
632 EBE= -1.137790E+02 WEIGHT= 1.138730D+00 (bending)
633 ESC= 1.033169E+02 WEIGHT= 1.625800D-01 (SC local)
634 ETORS= 7.246787E+01 WEIGHT= 1.985990D+00 (torsional)
635 ETORSD= 1.602303E+00 WEIGHT= 1.570690D+00 (double torsional)
636 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
637 ECORR4= -3.178305E+02 WEIGHT= 4.288700D-01 (multi-body)
638 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
639 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
640 EELLO= -1.929735E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
641 ETURN3= 8.891542E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
642 ETURN4= -2.612613E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
643 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
644 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
645 EDIHC= 0.000000E+00 (dihedral angle constraints)
646 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
647 UCONST= 0.000000E+00 (Constraint energy)
648 ETOT= -1.906821E+02 (total)
649 RMS deviation from the reference structure: 6.427
650 % of native contacts: 43.056
651 % of nonnative contacts: 60.256
656 Virtual-chain energies:
658 EVDW= -1.546360E+02 WEIGHT= 1.352790D+00 (SC-SC)
659 EVDW2= 1.857241E+02 WEIGHT= 1.593040D+00 (SC-p)
660 EES= -4.101837E+02 WEIGHT= 7.153400D-01 (p-p)
661 EVDWPP= -1.183912E+02 WEIGHT= 1.137100D-01 (p-p VDW)
662 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
663 EBE= -1.123219E+02 WEIGHT= 1.138730D+00 (bending)
664 ESC= 1.085884E+02 WEIGHT= 1.625800D-01 (SC local)
665 ETORS= 7.236001E+01 WEIGHT= 1.985990D+00 (torsional)
666 ETORSD= 2.444314E+00 WEIGHT= 1.570690D+00 (double torsional)
667 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
668 ECORR4= -3.197826E+02 WEIGHT= 4.288700D-01 (multi-body)
669 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
670 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
671 EELLO= -1.579700E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
672 ETURN3= 9.110854E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
673 ETURN4= -1.739272E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
674 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
675 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
676 EDIHC= 0.000000E+00 (dihedral angle constraints)
677 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
678 UCONST= 0.000000E+00 (Constraint energy)
679 ETOT= -1.700218E+02 (total)
680 RMS deviation from the reference structure: 9.167
681 % of native contacts: 44.444
682 % of nonnative contacts: 52.941
687 Virtual-chain energies:
689 EVDW= -1.698171E+02 WEIGHT= 1.352790D+00 (SC-SC)
690 EVDW2= 1.928529E+02 WEIGHT= 1.593040D+00 (SC-p)
691 EES= -4.200983E+02 WEIGHT= 7.153400D-01 (p-p)
692 EVDWPP= -1.305715E+02 WEIGHT= 1.137100D-01 (p-p VDW)
693 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
694 EBE= -1.176127E+02 WEIGHT= 1.138730D+00 (bending)
695 ESC= 9.744866E+01 WEIGHT= 1.625800D-01 (SC local)
696 ETORS= 7.119174E+01 WEIGHT= 1.985990D+00 (torsional)
697 ETORSD= 1.960972E+00 WEIGHT= 1.570690D+00 (double torsional)
698 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
699 ECORR4= -3.266852E+02 WEIGHT= 4.288700D-01 (multi-body)
700 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
701 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
702 EELLO= -2.020486E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
703 ETURN3= 9.050305E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
704 ETURN4= -4.341460E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
705 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
706 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
707 EDIHC= 0.000000E+00 (dihedral angle constraints)
708 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
709 UCONST= 0.000000E+00 (Constraint energy)
710 ETOT= -2.050070E+02 (total)
711 RMS deviation from the reference structure: 10.057
712 % of native contacts: 38.889
713 % of nonnative contacts: 64.557
718 Virtual-chain energies:
720 EVDW= -1.632988E+02 WEIGHT= 1.352790D+00 (SC-SC)
721 EVDW2= 1.891574E+02 WEIGHT= 1.593040D+00 (SC-p)
722 EES= -4.212036E+02 WEIGHT= 7.153400D-01 (p-p)
723 EVDWPP= -1.209150E+02 WEIGHT= 1.137100D-01 (p-p VDW)
724 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
725 EBE= -1.171588E+02 WEIGHT= 1.138730D+00 (bending)
726 ESC= 1.120485E+02 WEIGHT= 1.625800D-01 (SC local)
727 ETORS= 7.143479E+01 WEIGHT= 1.985990D+00 (torsional)
728 ETORSD= 2.221238E+00 WEIGHT= 1.570690D+00 (double torsional)
729 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
730 ECORR4= -3.284617E+02 WEIGHT= 4.288700D-01 (multi-body)
731 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
732 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
733 EELLO= -1.839208E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
734 ETURN3= 9.195248E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
735 ETURN4= -3.895892E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
736 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
737 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
738 EDIHC= 0.000000E+00 (dihedral angle constraints)
739 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
740 UCONST= 0.000000E+00 (Constraint energy)
741 ETOT= -1.957174E+02 (total)
742 RMS deviation from the reference structure: 10.345
743 % of native contacts: 41.667
744 % of nonnative contacts: 59.459
749 Virtual-chain energies:
751 EVDW= -1.842649E+02 WEIGHT= 1.352790D+00 (SC-SC)
752 EVDW2= 1.946521E+02 WEIGHT= 1.593040D+00 (SC-p)
753 EES= -4.147549E+02 WEIGHT= 7.153400D-01 (p-p)
754 EVDWPP= -1.357181E+02 WEIGHT= 1.137100D-01 (p-p VDW)
755 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
756 EBE= -1.103618E+02 WEIGHT= 1.138730D+00 (bending)
757 ESC= 1.246110E+02 WEIGHT= 1.625800D-01 (SC local)
758 ETORS= 7.078721E+01 WEIGHT= 1.985990D+00 (torsional)
759 ETORSD= 3.072519E+00 WEIGHT= 1.570690D+00 (double torsional)
760 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
761 ECORR4= -3.218692E+02 WEIGHT= 4.288700D-01 (multi-body)
762 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
763 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
764 EELLO= -2.137440E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
765 ETURN3= 8.972895E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
766 ETURN4= -2.513519E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
767 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
768 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
769 EDIHC= 0.000000E+00 (dihedral angle constraints)
770 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
771 UCONST= 0.000000E+00 (Constraint energy)
772 ETOT= -2.030506E+02 (total)
773 RMS deviation from the reference structure: 2.958
774 % of native contacts: 68.056
775 % of nonnative contacts: 45.556
780 Virtual-chain energies:
782 EVDW= -1.575336E+02 WEIGHT= 1.352790D+00 (SC-SC)
783 EVDW2= 1.994407E+02 WEIGHT= 1.593040D+00 (SC-p)
784 EES= -4.272258E+02 WEIGHT= 7.153400D-01 (p-p)
785 EVDWPP= -1.202874E+02 WEIGHT= 1.137100D-01 (p-p VDW)
786 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
787 EBE= -1.168812E+02 WEIGHT= 1.138730D+00 (bending)
788 ESC= 9.417925E+01 WEIGHT= 1.625800D-01 (SC local)
789 ETORS= 7.269643E+01 WEIGHT= 1.985990D+00 (torsional)
790 ETORSD= 8.875898E-01 WEIGHT= 1.570690D+00 (double torsional)
791 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
792 ECORR4= -3.320767E+02 WEIGHT= 4.288700D-01 (multi-body)
793 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
794 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
795 EELLO= -2.331664E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
796 ETURN3= 9.195830E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
797 ETURN4= -1.299273E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
798 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
799 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
800 EDIHC= 0.000000E+00 (dihedral angle constraints)
801 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
802 UCONST= 0.000000E+00 (Constraint energy)
803 ETOT= -1.785618E+02 (total)
804 RMS deviation from the reference structure: 8.792
805 % of native contacts: 45.833
806 % of nonnative contacts: 56.000
808 CG processor 0 is finishing work.
809 Total wall clock time 0.515625000000000 sec