1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1aoy_eval.inp
5 Output file : 1aoy_eval.out_GB
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 ### LAST MODIFIED 03/28/12 23:29 by czarek
29 ++++ Compile info ++++
31 compiled Fri Oct 5 13:10:24 2012
32 compiled by czarek@piasek3
34 OS release: 2.6.32-42-generic
35 OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012
38 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
39 FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
40 FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
41 FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
43 CFLAGS = -DLINUX -DPGI -c
48 object = unres.o arcos.o cartprint.o chainbuild...
49 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
50 GAB: BIN = ../../../bin/unres/MD/unres_ifort_si...
51 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
52 E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
53 ++++ End of compile info ++++
55 Potential is GB , exponents are 6 12
57 Disulfide bridge parameters:
58 S-S bridge energy: -5.50
59 d0cm: 3.78 akcm: 15.10
60 akth: 11.00 akct: 12.00
61 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
62 ran_num 0.930227314089531
68 Time limit (min): 960.0
70 Library routine used to diagonalize matrices.
72 Energy-term weights (unscaled):
74 WSCC= 1.352790 (SC-SC)
76 WELEC= 0.715340 (p-p electr)
77 WVDWPP= 0.113710 (p-p VDW)
78 WBOND= 1.000000 (stretching)
79 WANG= 1.138730 (bending)
80 WSCLOC= 0.162580 (SC local)
81 WTOR= 1.985990 (torsional)
82 WTORD= 1.570690 (double torsional)
83 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
84 WEL_LOC= 0.160360 (multi-body 3-rd order)
85 WCORR4= 0.428870 (multi-body 4th order)
86 WCORR5= 0.000000 (multi-body 5th order)
87 WCORR6= 0.000000 (multi-body 6th order)
88 WSCCOR= 0.000000 (back-scloc correlation)
89 WTURN3= 1.687220 (turns, 3rd order)
90 WTURN4= 0.662300 (turns, 4th order)
91 WTURN6= 0.000000 (turns, 6th order)
93 Hydrogen-bonding correlation between contact pairs of peptide groups
95 Scaling factor of 1,4 SC-p interactions: 0.400
96 General scaling factor of SC-p interactions: 1.000
98 Energy-term weights (scaled):
100 WSCC= 1.352790 (SC-SC)
101 WSCP= 1.593040 (SC-p)
102 WELEC= 0.715340 (p-p electr)
103 WVDWPP= 0.113710 (p-p VDW)
104 WBOND= 1.000000 (stretching)
105 WANG= 1.138730 (bending)
106 WSCLOC= 0.162580 (SC local)
107 WTOR= 1.985990 (torsional)
108 WTORD= 1.570690 (double torsional)
109 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
110 WEL_LOC= 0.160360 (multi-body 3-rd order)
111 WCORR4= 0.428870 (multi-body 4th order)
112 WCORR5= 0.000000 (multi-body 5th order)
113 WCORR6= 0.000000 (multi-body 6th order)
114 WSCCOR= 0.000000 (back-scloc correlatkion)
115 WTURN3= 1.687220 (turns, 3rd order)
116 WTURN4= 0.662300 (turns, 4th order)
117 WTURN6= 0.000000 (turns, 6th order)
118 Reference temperature for weights calculation: 300.000000000000
119 Parameters of the SS-bond potential:
120 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
121 11.0000000000000 AKCT 12.0000000000000
122 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
124 EBR -5.50000000000000 SS_DEPTH -7.39571661678271
125 HT 0.000000000000000E+000
126 PDB data will be read from file native.pdb
128 Backbone and SC coordinates as read from the PDB
129 1 21 D -16.309 1.688 -2.582 -16.309 1.688 -2.582
130 2 13 GLN -14.237 -0.233 0.024 -13.329 -2.478 -1.370
131 3 15 GLU -13.142 3.240 1.229 -15.062 5.248 0.948
132 4 15 GLU -11.070 1.319 3.835 -11.736 1.182 6.069
133 5 5 LEU -8.746 -0.695 1.565 -8.382 -2.246 0.216
134 6 6 VAL -7.565 2.726 0.297 -8.204 3.623 -0.690
135 7 19 LYS -6.781 4.350 3.703 -8.097 3.632 6.171
136 8 9 ALA -5.100 1.133 4.800 -5.457 0.459 4.842
137 9 3 PHE -3.074 0.840 1.534 -2.216 0.062 -1.209
138 10 19 LYS -1.718 4.432 1.598 -2.926 6.261 0.150
139 11 9 ALA -1.008 4.156 5.359 -1.530 4.006 5.894
140 12 5 LEU 0.932 0.838 5.078 -0.091 -0.942 5.176
141 13 5 LEU 3.201 2.333 2.390 2.359 2.035 0.462
142 14 19 LYS 3.722 5.651 4.228 2.011 8.138 3.572
143 15 15 GLU 4.889 3.695 7.339 3.014 2.255 8.839
144 16 15 GLU 7.952 2.536 5.280 9.227 5.009 4.955
145 17 19 LYS 8.107 -1.170 6.208 6.887 -3.146 8.081
146 18 3 PHE 6.988 -3.256 3.193 4.409 -3.311 4.506
147 19 12 SER 9.713 -4.027 0.642 10.555 -4.936 0.987
148 20 12 SER 7.481 -5.760 -1.956 7.823 -6.965 -1.668
149 21 13 GLN 3.881 -6.254 -3.192 3.908 -6.241 -6.014
150 22 10 GLY 3.381 -9.715 -1.630 3.381 -9.715 -1.630
151 23 15 GLU 4.541 -8.211 1.698 7.003 -7.296 2.662
152 24 4 ILE 1.687 -5.642 1.826 1.369 -3.998 0.782
153 25 6 VAL -0.672 -8.266 0.268 -0.625 -9.096 -0.962
154 26 9 ALA -0.311 -10.449 3.388 0.314 -10.853 3.556
155 27 9 ALA -0.285 -7.406 5.737 0.146 -6.785 5.638
156 28 5 LEU -3.787 -6.236 4.693 -3.728 -4.706 3.209
157 29 13 GLN -5.111 -9.810 5.218 -4.750 -11.659 3.241
158 30 15 GLU -4.063 -9.457 8.886 -1.800 -10.677 9.444
159 31 13 GLN -5.556 -5.922 9.050 -4.273 -3.666 8.295
160 32 10 GLY -9.043 -7.028 7.983 -9.043 -7.028 7.983
161 33 3 PHE -9.236 -7.443 4.186 -8.648 -4.530 4.349
162 34 16 ASP -10.085 -10.878 2.746 -10.576 -11.938 4.336
163 35 14 ASN -10.366 -9.355 -0.749 -11.669 -8.620 -2.061
164 36 4 ILE -6.666 -8.815 -1.521 -5.735 -7.527 -0.740
165 37 14 ASN -4.112 -10.531 -3.790 -5.331 -10.719 -5.404
166 38 13 GLN -0.839 -9.851 -5.697 1.438 -11.095 -6.768
167 39 12 SER -2.831 -8.353 -8.619 -3.400 -8.824 -9.661
168 40 19 LYS -4.847 -6.064 -6.268 -7.573 -6.010 -5.771
169 41 6 VAL -1.629 -4.811 -4.621 -0.876 -5.364 -3.479
170 42 12 SER 0.308 -4.380 -7.908 0.239 -5.402 -8.672
171 43 18 ARG -2.731 -2.580 -9.403 -6.011 -4.224 -10.572
172 44 2 MET -3.067 -0.279 -6.357 -4.807 -0.653 -4.435
173 45 5 LEU 0.702 0.517 -6.486 2.219 -0.659 -5.555
174 46 11 THR 0.427 1.623 -10.137 0.605 0.736 -11.300
175 47 19 LYS -3.011 3.276 -9.570 -5.552 3.837 -8.502
176 48 3 PHE -2.009 5.280 -6.459 -3.886 4.123 -4.435
177 49 10 GLY 1.542 5.816 -7.773 1.542 5.816 -7.773
178 50 9 ALA 3.792 4.575 -4.952 3.646 3.966 -4.515
179 51 6 VAL 7.622 4.751 -5.047 7.847 6.219 -5.021
180 52 18 ARG 10.428 2.424 -3.849 11.262 -0.883 -4.920
181 53 11 THR 12.904 4.377 -1.669 12.091 5.585 -1.446
182 54 18 ARG 15.633 3.865 0.946 18.657 5.665 0.476
183 55 14 ASN 14.264 4.252 4.509 13.957 2.420 5.346
184 56 9 ALA 16.059 5.178 7.773 15.732 5.188 8.463
185 57 19 LYS 18.245 2.019 7.568 17.066 1.010 9.995
186 58 2 MET 18.831 2.221 3.772 21.357 2.292 4.155
187 59 15 GLU 16.237 -0.535 3.103 15.774 -2.269 5.202
188 60 2 MET 14.551 -0.156 -0.310 15.668 0.539 -1.836
189 61 6 VAL 10.872 -0.175 0.734 10.898 -0.113 2.210
190 62 8 TYR 7.591 1.054 -0.763 6.627 -0.936 -3.346
191 63 1 CYS 6.468 4.552 0.283 7.523 5.455 0.202
192 64 5 LEU 4.018 7.228 -0.855 1.922 7.134 -0.884
193 65 20 PRO 5.035 10.521 -2.593 4.654 9.728 -3.703
194 66 9 ALA 2.971 13.760 -2.518 3.081 14.361 -2.973
195 67 21 D 3.988 17.053 -4.256 3.988 17.053 -4.256
196 nsup= 65 nstart_sup= 2
265 Boundaries in phi angle sampling:
334 nsup= 65 nstart_sup= 2 nstart_seq= 2
335 NZ_START= 2 NZ_END= 66
337 Contact order: 0.253316749585406
338 Shifting contacts: 2 2
414 Geometry of the virtual chain.
415 Res d Theta Gamma Dsc Alpha Beta
416 D 1 0.000 0.000 0.000 0.000 0.000 0.000
417 GLN 2 3.800 0.000 0.000 2.240 134.341 -124.887
418 GLU 3 3.800 85.088 0.000 2.254 145.984 -119.712
419 GLU 4 3.800 85.088 -180.000 2.254 165.761 -119.383
420 LEU 5 3.800 100.862 61.029 1.939 150.012 -43.998
421 VAL 6 3.800 85.042 60.101 1.410 143.527 -76.712
422 LYS 7 3.800 98.415 51.719 2.541 102.244 -53.662
423 ALA 8 3.800 89.333 43.772 0.743 124.673 -73.856
424 PHE 9 3.800 93.002 47.600 2.299 145.839 -17.616
425 LYS 10 3.800 95.761 50.088 2.541 145.353 -103.968
426 ALA 11 3.800 90.825 42.865 0.743 126.329 -72.874
427 LEU 12 3.800 94.796 50.779 1.939 145.616 -102.635
428 LEU 13 3.800 90.765 52.347 1.939 135.062 -104.680
429 LYS 14 3.800 94.712 44.257 2.541 153.069 -110.877
430 GLU 15 3.800 89.364 54.034 2.254 143.083 -101.827
431 GLU 16 3.800 87.833 65.911 2.254 143.650 -140.617
432 LYS 17 3.800 101.146 -136.156 2.541 132.944 -50.123
433 PHE 18 3.800 108.949 108.066 2.299 142.643 176.338
434 SER 19 3.800 115.328 84.879 1.150 120.744 -81.597
435 SER 20 3.800 97.388 -174.849 1.150 122.149 -92.963
436 GLN 21 3.800 145.229 19.035 2.240 122.899 -94.618
437 GLY 22 3.800 96.167 -102.179 0.000 0.000 0.000
438 GLU 23 3.800 87.708 52.129 2.254 144.881 -71.230
439 ILE 24 3.800 93.813 60.495 1.776 129.903 -67.944
440 VAL 25 3.800 89.196 36.496 1.410 137.929 -68.865
441 ALA 26 3.800 90.061 64.876 0.743 127.392 -75.856
442 ALA 27 3.800 92.711 37.778 0.743 125.959 -73.533
443 LEU 28 3.800 93.953 60.852 1.939 144.428 -118.273
444 GLN 29 3.800 89.639 49.049 2.240 146.235 -107.818
445 GLU 30 3.800 87.187 61.120 2.254 145.032 -115.829
446 GLN 31 3.800 91.109 44.322 2.240 149.438 -92.025
447 GLY 32 3.800 94.394 56.746 0.000 0.000 0.000
448 PHE 33 3.800 110.834 -80.743 2.299 139.568 176.940
449 ASP 34 3.800 118.883 119.108 1.709 145.744 -151.055
450 ASN 35 3.800 90.156 171.891 1.684 165.457 -24.707
451 ILE 36 3.800 99.786 74.292 1.776 171.076 -2.676
452 ASN 37 3.800 134.742 106.179 1.684 111.842 -90.686
453 GLN 38 3.800 141.528 154.314 2.240 141.482 -55.701
454 SER 39 3.800 90.276 -83.188 1.150 149.270 -72.325
455 LYS 40 3.800 92.229 49.958 2.541 169.764 -115.140
456 VAL 41 3.800 90.983 50.412 1.410 143.767 -77.293
457 SER 42 3.800 95.311 43.548 1.150 110.306 -77.022
458 ARG 43 3.800 89.235 46.977 3.020 137.190 -80.014
459 MET 44 3.800 92.375 48.901 2.142 153.603 -103.522
460 LEU 45 3.800 90.668 48.245 1.939 148.604 -94.635
461 THR 46 3.800 91.224 54.604 1.393 139.687 -84.515
462 LYS 47 3.800 92.734 37.794 2.541 125.280 -22.637
463 PHE 48 3.800 96.336 49.291 2.299 139.267 -136.897
464 GLY 49 3.800 92.128 34.111 0.000 0.000 0.000
465 ALA 50 3.800 104.355 -126.423 0.743 149.390 -68.581
466 VAL 51 3.800 123.753 -177.197 1.410 150.382 -108.385
467 ARG 52 3.800 134.004 -142.309 3.020 169.545 -60.351
468 THR 53 3.800 109.931 -128.122 1.393 146.483 -104.053
469 ARG 54 3.800 141.590 160.792 3.020 137.298 -86.171
470 ASN 55 3.800 111.584 -96.038 1.684 109.666 -76.240
471 ALA 56 3.800 130.331 -155.911 0.743 128.684 -76.112
472 LYS 57 3.800 91.279 -62.702 2.541 133.320 -146.864
473 MET 58 3.800 95.511 40.432 2.142 121.009 -125.157
474 GLU 59 3.800 91.794 -102.279 2.254 170.731 -151.508
475 MET 60 3.800 112.439 150.822 2.142 160.522 122.577
476 VAL 61 3.800 100.366 -126.173 1.410 150.183 -98.626
477 TYR 62 3.800 136.018 157.820 2.484 163.623 129.853
478 CYS 63 3.800 116.166 -93.286 1.237 121.668 -77.637
479 LEU 64 3.800 138.758 163.693 1.939 167.831 30.516
480 PRO 65 3.800 124.430 -106.601 1.345 99.123 -107.923
481 ALA 66 3.800 124.679 -154.465 0.743 64.215 12.653
482 D 67 3.800 124.679 -180.000 0.000 0.000 0.000
483 Energy minimization of multiple conformations calculation.
485 ********************************************************************************
490 Virtual-chain energies:
492 EVDW= -1.714345E+02 WEIGHT= 1.352790D+00 (SC-SC)
493 EVDW2= 1.940496E+02 WEIGHT= 1.593040D+00 (SC-p)
494 EES= -4.269439E+02 WEIGHT= 7.153400D-01 (p-p)
495 EVDWPP= -1.218426E+02 WEIGHT= 1.137100D-01 (p-p VDW)
496 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
497 EBE= -1.139677E+02 WEIGHT= 1.138730D+00 (bending)
498 ESC= 1.086007E+02 WEIGHT= 1.625800D-01 (SC local)
499 ETORS= 7.419207E+01 WEIGHT= 1.985990D+00 (torsional)
500 ETORSD= 1.755388E+00 WEIGHT= 1.570690D+00 (double torsional)
501 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
502 ECORR4= -3.313378E+02 WEIGHT= 4.288700D-01 (multi-body)
503 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
504 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
505 EELLO= -2.686664E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
506 ETURN3= 9.366035E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
507 ETURN4= -6.391963E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
508 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
509 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
510 EDIHC= 0.000000E+00 (dihedral angle constraints)
511 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
512 UCONST= 0.000000E+00 (Constraint energy)
513 ETOT= -1.966882E+02 (total)
514 RMS deviation from the reference structure: 9.675
515 % of native contacts: 40.278
516 % of nonnative contacts: 64.634
521 Virtual-chain energies:
523 EVDW= -1.493158E+02 WEIGHT= 1.352790D+00 (SC-SC)
524 EVDW2= 1.983670E+02 WEIGHT= 1.593040D+00 (SC-p)
525 EES= -4.302510E+02 WEIGHT= 7.153400D-01 (p-p)
526 EVDWPP= -1.260843E+02 WEIGHT= 1.137100D-01 (p-p VDW)
527 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
528 EBE= -1.157731E+02 WEIGHT= 1.138730D+00 (bending)
529 ESC= 9.296781E+01 WEIGHT= 1.625800D-01 (SC local)
530 ETORS= 7.031734E+01 WEIGHT= 1.985990D+00 (torsional)
531 ETORSD= 1.823315E+00 WEIGHT= 1.570690D+00 (double torsional)
532 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
533 ECORR4= -3.346633E+02 WEIGHT= 4.288700D-01 (multi-body)
534 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
535 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
536 EELLO= -1.904348E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
537 ETURN3= 9.020244E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
538 ETURN4= -5.002635E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
539 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
540 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
541 EDIHC= 0.000000E+00 (dihedral angle constraints)
542 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
543 UCONST= 0.000000E+00 (Constraint energy)
544 ETOT= -1.800081E+02 (total)
545 RMS deviation from the reference structure: 6.562
546 % of native contacts: 38.889
547 % of nonnative contacts: 62.667
552 Virtual-chain energies:
554 EVDW= -1.707402E+02 WEIGHT= 1.352790D+00 (SC-SC)
555 EVDW2= 1.931157E+02 WEIGHT= 1.593040D+00 (SC-p)
556 EES= -4.222180E+02 WEIGHT= 7.153400D-01 (p-p)
557 EVDWPP= -1.275709E+02 WEIGHT= 1.137100D-01 (p-p VDW)
558 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
559 EBE= -1.161719E+02 WEIGHT= 1.138730D+00 (bending)
560 ESC= 9.745799E+01 WEIGHT= 1.625800D-01 (SC local)
561 ETORS= 7.131355E+01 WEIGHT= 1.985990D+00 (torsional)
562 ETORSD= 2.037032E+00 WEIGHT= 1.570690D+00 (double torsional)
563 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
564 ECORR4= -3.285407E+02 WEIGHT= 4.288700D-01 (multi-body)
565 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
566 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
567 EELLO= -2.040810E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
568 ETURN3= 9.077850E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
569 ETURN4= -4.236616E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
570 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
571 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
572 EDIHC= 0.000000E+00 (dihedral angle constraints)
573 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
574 UCONST= 0.000000E+00 (Constraint energy)
575 ETOT= -2.053028E+02 (total)
576 RMS deviation from the reference structure: 10.007
577 % of native contacts: 38.889
578 % of nonnative contacts: 65.000
583 Virtual-chain energies:
585 EVDW= -1.514455E+02 WEIGHT= 1.352790D+00 (SC-SC)
586 EVDW2= 1.868166E+02 WEIGHT= 1.593040D+00 (SC-p)
587 EES= -4.042560E+02 WEIGHT= 7.153400D-01 (p-p)
588 EVDWPP= -1.192392E+02 WEIGHT= 1.137100D-01 (p-p VDW)
589 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
590 EBE= -1.082114E+02 WEIGHT= 1.138730D+00 (bending)
591 ESC= 8.943898E+01 WEIGHT= 1.625800D-01 (SC local)
592 ETORS= 6.695859E+01 WEIGHT= 1.985990D+00 (torsional)
593 ETORSD= 2.777423E+00 WEIGHT= 1.570690D+00 (double torsional)
594 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
595 ECORR4= -3.164417E+02 WEIGHT= 4.288700D-01 (multi-body)
596 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
597 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
598 EELLO= -1.536936E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
599 ETURN3= 8.732542E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
600 ETURN4= -3.763768E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
601 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
602 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
603 EDIHC= 0.000000E+00 (dihedral angle constraints)
604 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
605 UCONST= 0.000000E+00 (Constraint energy)
606 ETOT= -1.746803E+02 (total)
607 RMS deviation from the reference structure: 3.802
608 % of native contacts: 43.056
609 % of nonnative contacts: 58.667
614 Virtual-chain energies:
616 EVDW= -1.666488E+02 WEIGHT= 1.352790D+00 (SC-SC)
617 EVDW2= 1.875893E+02 WEIGHT= 1.593040D+00 (SC-p)
618 EES= -4.080298E+02 WEIGHT= 7.153400D-01 (p-p)
619 EVDWPP= -1.297724E+02 WEIGHT= 1.137100D-01 (p-p VDW)
620 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
621 EBE= -1.137790E+02 WEIGHT= 1.138730D+00 (bending)
622 ESC= 1.033169E+02 WEIGHT= 1.625800D-01 (SC local)
623 ETORS= 7.246787E+01 WEIGHT= 1.985990D+00 (torsional)
624 ETORSD= 1.602303E+00 WEIGHT= 1.570690D+00 (double torsional)
625 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
626 ECORR4= -3.178305E+02 WEIGHT= 4.288700D-01 (multi-body)
627 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
628 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
629 EELLO= -1.929735E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
630 ETURN3= 8.891542E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
631 ETURN4= -2.612613E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
632 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
633 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
634 EDIHC= 0.000000E+00 (dihedral angle constraints)
635 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
636 UCONST= 0.000000E+00 (Constraint energy)
637 ETOT= -1.906821E+02 (total)
638 RMS deviation from the reference structure: 6.427
639 % of native contacts: 43.056
640 % of nonnative contacts: 60.256
645 Virtual-chain energies:
647 EVDW= -1.546360E+02 WEIGHT= 1.352790D+00 (SC-SC)
648 EVDW2= 1.857241E+02 WEIGHT= 1.593040D+00 (SC-p)
649 EES= -4.101837E+02 WEIGHT= 7.153400D-01 (p-p)
650 EVDWPP= -1.183912E+02 WEIGHT= 1.137100D-01 (p-p VDW)
651 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
652 EBE= -1.123219E+02 WEIGHT= 1.138730D+00 (bending)
653 ESC= 1.085884E+02 WEIGHT= 1.625800D-01 (SC local)
654 ETORS= 7.236001E+01 WEIGHT= 1.985990D+00 (torsional)
655 ETORSD= 2.444314E+00 WEIGHT= 1.570690D+00 (double torsional)
656 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
657 ECORR4= -3.197826E+02 WEIGHT= 4.288700D-01 (multi-body)
658 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
659 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
660 EELLO= -1.579700E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
661 ETURN3= 9.110854E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
662 ETURN4= -1.739272E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
663 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
664 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
665 EDIHC= 0.000000E+00 (dihedral angle constraints)
666 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
667 UCONST= 0.000000E+00 (Constraint energy)
668 ETOT= -1.700218E+02 (total)
669 RMS deviation from the reference structure: 9.167
670 % of native contacts: 44.444
671 % of nonnative contacts: 52.941
676 Virtual-chain energies:
678 EVDW= -1.698171E+02 WEIGHT= 1.352790D+00 (SC-SC)
679 EVDW2= 1.928529E+02 WEIGHT= 1.593040D+00 (SC-p)
680 EES= -4.200983E+02 WEIGHT= 7.153400D-01 (p-p)
681 EVDWPP= -1.305715E+02 WEIGHT= 1.137100D-01 (p-p VDW)
682 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
683 EBE= -1.176127E+02 WEIGHT= 1.138730D+00 (bending)
684 ESC= 9.744866E+01 WEIGHT= 1.625800D-01 (SC local)
685 ETORS= 7.119174E+01 WEIGHT= 1.985990D+00 (torsional)
686 ETORSD= 1.960972E+00 WEIGHT= 1.570690D+00 (double torsional)
687 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
688 ECORR4= -3.266852E+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= -2.020486E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
692 ETURN3= 9.050305E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
693 ETURN4= -4.341460E+00 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= -2.050070E+02 (total)
700 RMS deviation from the reference structure: 10.057
701 % of native contacts: 38.889
702 % of nonnative contacts: 64.557
707 Virtual-chain energies:
709 EVDW= -1.632988E+02 WEIGHT= 1.352790D+00 (SC-SC)
710 EVDW2= 1.891574E+02 WEIGHT= 1.593040D+00 (SC-p)
711 EES= -4.212036E+02 WEIGHT= 7.153400D-01 (p-p)
712 EVDWPP= -1.209150E+02 WEIGHT= 1.137100D-01 (p-p VDW)
713 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
714 EBE= -1.171588E+02 WEIGHT= 1.138730D+00 (bending)
715 ESC= 1.120485E+02 WEIGHT= 1.625800D-01 (SC local)
716 ETORS= 7.143479E+01 WEIGHT= 1.985990D+00 (torsional)
717 ETORSD= 2.221238E+00 WEIGHT= 1.570690D+00 (double torsional)
718 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
719 ECORR4= -3.284617E+02 WEIGHT= 4.288700D-01 (multi-body)
720 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
721 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
722 EELLO= -1.839208E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
723 ETURN3= 9.195248E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
724 ETURN4= -3.895892E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
725 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
726 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
727 EDIHC= 0.000000E+00 (dihedral angle constraints)
728 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
729 UCONST= 0.000000E+00 (Constraint energy)
730 ETOT= -1.957174E+02 (total)
731 RMS deviation from the reference structure: 10.345
732 % of native contacts: 41.667
733 % of nonnative contacts: 59.459
738 Virtual-chain energies:
740 EVDW= -1.842649E+02 WEIGHT= 1.352790D+00 (SC-SC)
741 EVDW2= 1.946521E+02 WEIGHT= 1.593040D+00 (SC-p)
742 EES= -4.147549E+02 WEIGHT= 7.153400D-01 (p-p)
743 EVDWPP= -1.357181E+02 WEIGHT= 1.137100D-01 (p-p VDW)
744 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
745 EBE= -1.103618E+02 WEIGHT= 1.138730D+00 (bending)
746 ESC= 1.246110E+02 WEIGHT= 1.625800D-01 (SC local)
747 ETORS= 7.078721E+01 WEIGHT= 1.985990D+00 (torsional)
748 ETORSD= 3.072519E+00 WEIGHT= 1.570690D+00 (double torsional)
749 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
750 ECORR4= -3.218692E+02 WEIGHT= 4.288700D-01 (multi-body)
751 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
752 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
753 EELLO= -2.137440E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
754 ETURN3= 8.972895E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
755 ETURN4= -2.513519E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
756 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
757 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
758 EDIHC= 0.000000E+00 (dihedral angle constraints)
759 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
760 UCONST= 0.000000E+00 (Constraint energy)
761 ETOT= -2.030506E+02 (total)
762 RMS deviation from the reference structure: 2.958
763 % of native contacts: 68.056
764 % of nonnative contacts: 45.556
769 Virtual-chain energies:
771 EVDW= -1.575336E+02 WEIGHT= 1.352790D+00 (SC-SC)
772 EVDW2= 1.994407E+02 WEIGHT= 1.593040D+00 (SC-p)
773 EES= -4.272258E+02 WEIGHT= 7.153400D-01 (p-p)
774 EVDWPP= -1.202874E+02 WEIGHT= 1.137100D-01 (p-p VDW)
775 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
776 EBE= -1.168812E+02 WEIGHT= 1.138730D+00 (bending)
777 ESC= 9.417925E+01 WEIGHT= 1.625800D-01 (SC local)
778 ETORS= 7.269643E+01 WEIGHT= 1.985990D+00 (torsional)
779 ETORSD= 8.875898E-01 WEIGHT= 1.570690D+00 (double torsional)
780 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
781 ECORR4= -3.320767E+02 WEIGHT= 4.288700D-01 (multi-body)
782 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
783 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
784 EELLO= -2.331664E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
785 ETURN3= 9.195830E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
786 ETURN4= -1.299273E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
787 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
788 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
789 EDIHC= 0.000000E+00 (dihedral angle constraints)
790 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
791 UCONST= 0.000000E+00 (Constraint energy)
792 ETOT= -1.785618E+02 (total)
793 RMS deviation from the reference structure: 8.792
794 % of native contacts: 45.833
795 % of nonnative contacts: 56.000
799 ***** Computation time: 0 hours 0 minutes 0 seconds *****