1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1aoy_min.inp
5 Output file : 1aoy_min.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 ********************************************************************************
73 Options in energy minimization:
74 ********************************************************************************
75 MaxMin: 2000 MaxFun: 3000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04
77 Energy-term weights (unscaled):
79 WSCC= 1.352790 (SC-SC)
81 WELEC= 0.715340 (p-p electr)
82 WVDWPP= 0.113710 (p-p VDW)
83 WBOND= 1.000000 (stretching)
84 WANG= 1.138730 (bending)
85 WSCLOC= 0.162580 (SC local)
86 WTOR= 1.985990 (torsional)
87 WTORD= 1.570690 (double torsional)
88 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
89 WEL_LOC= 0.160360 (multi-body 3-rd order)
90 WCORR4= 0.428870 (multi-body 4th order)
91 WCORR5= 0.000000 (multi-body 5th order)
92 WCORR6= 0.000000 (multi-body 6th order)
93 WSCCOR= 0.000000 (back-scloc correlation)
94 WTURN3= 1.687220 (turns, 3rd order)
95 WTURN4= 0.662300 (turns, 4th order)
96 WTURN6= 0.000000 (turns, 6th order)
98 Hydrogen-bonding correlation between contact pairs of peptide groups
100 Scaling factor of 1,4 SC-p interactions: 0.400
101 General scaling factor of SC-p interactions: 1.000
103 Energy-term weights (scaled):
105 WSCC= 1.352790 (SC-SC)
106 WSCP= 1.593040 (SC-p)
107 WELEC= 0.715340 (p-p electr)
108 WVDWPP= 0.113710 (p-p VDW)
109 WBOND= 1.000000 (stretching)
110 WANG= 1.138730 (bending)
111 WSCLOC= 0.162580 (SC local)
112 WTOR= 1.985990 (torsional)
113 WTORD= 1.570690 (double torsional)
114 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
115 WEL_LOC= 0.160360 (multi-body 3-rd order)
116 WCORR4= 0.428870 (multi-body 4th order)
117 WCORR5= 0.000000 (multi-body 5th order)
118 WCORR6= 0.000000 (multi-body 6th order)
119 WSCCOR= 0.000000 (back-scloc correlatkion)
120 WTURN3= 1.687220 (turns, 3rd order)
121 WTURN4= 0.662300 (turns, 4th order)
122 WTURN6= 0.000000 (turns, 6th order)
123 Reference temperature for weights calculation: 300.000000000000
124 Parameters of the SS-bond potential:
125 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
126 11.0000000000000 AKCT 12.0000000000000
127 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
129 EBR -5.50000000000000 SS_DEPTH -7.39571661678271
130 HT 0.000000000000000E+000
131 PDB data will be read from file native.pdb
133 Backbone and SC coordinates as read from the PDB
134 1 21 D -16.309 1.688 -2.582 -16.309 1.688 -2.582
135 2 13 GLN -14.237 -0.233 0.024 -13.329 -2.478 -1.370
136 3 15 GLU -13.142 3.240 1.229 -15.062 5.248 0.948
137 4 15 GLU -11.070 1.319 3.835 -11.736 1.182 6.069
138 5 5 LEU -8.746 -0.695 1.565 -8.382 -2.246 0.216
139 6 6 VAL -7.565 2.726 0.297 -8.204 3.623 -0.690
140 7 19 LYS -6.781 4.350 3.703 -8.097 3.632 6.171
141 8 9 ALA -5.100 1.133 4.800 -5.457 0.459 4.842
142 9 3 PHE -3.074 0.840 1.534 -2.216 0.062 -1.209
143 10 19 LYS -1.718 4.432 1.598 -2.926 6.261 0.150
144 11 9 ALA -1.008 4.156 5.359 -1.530 4.006 5.894
145 12 5 LEU 0.932 0.838 5.078 -0.091 -0.942 5.176
146 13 5 LEU 3.201 2.333 2.390 2.359 2.035 0.462
147 14 19 LYS 3.722 5.651 4.228 2.011 8.138 3.572
148 15 15 GLU 4.889 3.695 7.339 3.014 2.255 8.839
149 16 15 GLU 7.952 2.536 5.280 9.227 5.009 4.955
150 17 19 LYS 8.107 -1.170 6.208 6.887 -3.146 8.081
151 18 3 PHE 6.988 -3.256 3.193 4.409 -3.311 4.506
152 19 12 SER 9.713 -4.027 0.642 10.555 -4.936 0.987
153 20 12 SER 7.481 -5.760 -1.956 7.823 -6.965 -1.668
154 21 13 GLN 3.881 -6.254 -3.192 3.908 -6.241 -6.014
155 22 10 GLY 3.381 -9.715 -1.630 3.381 -9.715 -1.630
156 23 15 GLU 4.541 -8.211 1.698 7.003 -7.296 2.662
157 24 4 ILE 1.687 -5.642 1.826 1.369 -3.998 0.782
158 25 6 VAL -0.672 -8.266 0.268 -0.625 -9.096 -0.962
159 26 9 ALA -0.311 -10.449 3.388 0.314 -10.853 3.556
160 27 9 ALA -0.285 -7.406 5.737 0.146 -6.785 5.638
161 28 5 LEU -3.787 -6.236 4.693 -3.728 -4.706 3.209
162 29 13 GLN -5.111 -9.810 5.218 -4.750 -11.659 3.241
163 30 15 GLU -4.063 -9.457 8.886 -1.800 -10.677 9.444
164 31 13 GLN -5.556 -5.922 9.050 -4.273 -3.666 8.295
165 32 10 GLY -9.043 -7.028 7.983 -9.043 -7.028 7.983
166 33 3 PHE -9.236 -7.443 4.186 -8.648 -4.530 4.349
167 34 16 ASP -10.085 -10.878 2.746 -10.576 -11.938 4.336
168 35 14 ASN -10.366 -9.355 -0.749 -11.669 -8.620 -2.061
169 36 4 ILE -6.666 -8.815 -1.521 -5.735 -7.527 -0.740
170 37 14 ASN -4.112 -10.531 -3.790 -5.331 -10.719 -5.404
171 38 13 GLN -0.839 -9.851 -5.697 1.438 -11.095 -6.768
172 39 12 SER -2.831 -8.353 -8.619 -3.400 -8.824 -9.661
173 40 19 LYS -4.847 -6.064 -6.268 -7.573 -6.010 -5.771
174 41 6 VAL -1.629 -4.811 -4.621 -0.876 -5.364 -3.479
175 42 12 SER 0.308 -4.380 -7.908 0.239 -5.402 -8.672
176 43 18 ARG -2.731 -2.580 -9.403 -6.011 -4.224 -10.572
177 44 2 MET -3.067 -0.279 -6.357 -4.807 -0.653 -4.435
178 45 5 LEU 0.702 0.517 -6.486 2.219 -0.659 -5.555
179 46 11 THR 0.427 1.623 -10.137 0.605 0.736 -11.300
180 47 19 LYS -3.011 3.276 -9.570 -5.552 3.837 -8.502
181 48 3 PHE -2.009 5.280 -6.459 -3.886 4.123 -4.435
182 49 10 GLY 1.542 5.816 -7.773 1.542 5.816 -7.773
183 50 9 ALA 3.792 4.575 -4.952 3.646 3.966 -4.515
184 51 6 VAL 7.622 4.751 -5.047 7.847 6.219 -5.021
185 52 18 ARG 10.428 2.424 -3.849 11.262 -0.883 -4.920
186 53 11 THR 12.904 4.377 -1.669 12.091 5.585 -1.446
187 54 18 ARG 15.633 3.865 0.946 18.657 5.665 0.476
188 55 14 ASN 14.264 4.252 4.509 13.957 2.420 5.346
189 56 9 ALA 16.059 5.178 7.773 15.732 5.188 8.463
190 57 19 LYS 18.245 2.019 7.568 17.066 1.010 9.995
191 58 2 MET 18.831 2.221 3.772 21.357 2.292 4.155
192 59 15 GLU 16.237 -0.535 3.103 15.774 -2.269 5.202
193 60 2 MET 14.551 -0.156 -0.310 15.668 0.539 -1.836
194 61 6 VAL 10.872 -0.175 0.734 10.898 -0.113 2.210
195 62 8 TYR 7.591 1.054 -0.763 6.627 -0.936 -3.346
196 63 1 CYS 6.468 4.552 0.283 7.523 5.455 0.202
197 64 5 LEU 4.018 7.228 -0.855 1.922 7.134 -0.884
198 65 20 PRO 5.035 10.521 -2.593 4.654 9.728 -3.703
199 66 9 ALA 2.971 13.760 -2.518 3.081 14.361 -2.973
200 67 21 D 3.988 17.053 -4.256 3.988 17.053 -4.256
201 nsup= 65 nstart_sup= 2
270 Boundaries in phi angle sampling:
339 nsup= 65 nstart_sup= 2 nstart_seq= 2
340 NZ_START= 2 NZ_END= 66
342 Contact order: 0.253316749585406
343 Shifting contacts: 2 2
419 Geometry of the virtual chain.
420 Res d Theta Gamma Dsc Alpha Beta
421 D 1 0.000 0.000 0.000 0.000 0.000 0.000
422 GLN 2 3.800 0.000 0.000 2.240 134.341 -124.887
423 GLU 3 3.800 85.088 0.000 2.254 145.984 -119.712
424 GLU 4 3.800 85.088 -180.000 2.254 165.761 -119.383
425 LEU 5 3.800 100.862 61.029 1.939 150.012 -43.998
426 VAL 6 3.800 85.042 60.101 1.410 143.527 -76.712
427 LYS 7 3.800 98.415 51.719 2.541 102.244 -53.662
428 ALA 8 3.800 89.333 43.772 0.743 124.673 -73.856
429 PHE 9 3.800 93.002 47.600 2.299 145.839 -17.616
430 LYS 10 3.800 95.761 50.088 2.541 145.353 -103.968
431 ALA 11 3.800 90.825 42.865 0.743 126.329 -72.874
432 LEU 12 3.800 94.796 50.779 1.939 145.616 -102.635
433 LEU 13 3.800 90.765 52.347 1.939 135.062 -104.680
434 LYS 14 3.800 94.712 44.257 2.541 153.069 -110.877
435 GLU 15 3.800 89.364 54.034 2.254 143.083 -101.827
436 GLU 16 3.800 87.833 65.911 2.254 143.650 -140.617
437 LYS 17 3.800 101.146 -136.156 2.541 132.944 -50.123
438 PHE 18 3.800 108.949 108.066 2.299 142.643 176.338
439 SER 19 3.800 115.328 84.879 1.150 120.744 -81.597
440 SER 20 3.800 97.388 -174.849 1.150 122.149 -92.963
441 GLN 21 3.800 145.229 19.035 2.240 122.899 -94.618
442 GLY 22 3.800 96.167 -102.179 0.000 0.000 0.000
443 GLU 23 3.800 87.708 52.129 2.254 144.881 -71.230
444 ILE 24 3.800 93.813 60.495 1.776 129.903 -67.944
445 VAL 25 3.800 89.196 36.496 1.410 137.929 -68.865
446 ALA 26 3.800 90.061 64.876 0.743 127.392 -75.856
447 ALA 27 3.800 92.711 37.778 0.743 125.959 -73.533
448 LEU 28 3.800 93.953 60.852 1.939 144.428 -118.273
449 GLN 29 3.800 89.639 49.049 2.240 146.235 -107.818
450 GLU 30 3.800 87.187 61.120 2.254 145.032 -115.829
451 GLN 31 3.800 91.109 44.322 2.240 149.438 -92.025
452 GLY 32 3.800 94.394 56.746 0.000 0.000 0.000
453 PHE 33 3.800 110.834 -80.743 2.299 139.568 176.940
454 ASP 34 3.800 118.883 119.108 1.709 145.744 -151.055
455 ASN 35 3.800 90.156 171.891 1.684 165.457 -24.707
456 ILE 36 3.800 99.786 74.292 1.776 171.076 -2.676
457 ASN 37 3.800 134.742 106.179 1.684 111.842 -90.686
458 GLN 38 3.800 141.528 154.314 2.240 141.482 -55.701
459 SER 39 3.800 90.276 -83.188 1.150 149.270 -72.325
460 LYS 40 3.800 92.229 49.958 2.541 169.764 -115.140
461 VAL 41 3.800 90.983 50.412 1.410 143.767 -77.293
462 SER 42 3.800 95.311 43.548 1.150 110.306 -77.022
463 ARG 43 3.800 89.235 46.977 3.020 137.190 -80.014
464 MET 44 3.800 92.375 48.901 2.142 153.603 -103.522
465 LEU 45 3.800 90.668 48.245 1.939 148.604 -94.635
466 THR 46 3.800 91.224 54.604 1.393 139.687 -84.515
467 LYS 47 3.800 92.734 37.794 2.541 125.280 -22.637
468 PHE 48 3.800 96.336 49.291 2.299 139.267 -136.897
469 GLY 49 3.800 92.128 34.111 0.000 0.000 0.000
470 ALA 50 3.800 104.355 -126.423 0.743 149.390 -68.581
471 VAL 51 3.800 123.753 -177.197 1.410 150.382 -108.385
472 ARG 52 3.800 134.004 -142.309 3.020 169.545 -60.351
473 THR 53 3.800 109.931 -128.122 1.393 146.483 -104.053
474 ARG 54 3.800 141.590 160.792 3.020 137.298 -86.171
475 ASN 55 3.800 111.584 -96.038 1.684 109.666 -76.240
476 ALA 56 3.800 130.331 -155.911 0.743 128.684 -76.112
477 LYS 57 3.800 91.279 -62.702 2.541 133.320 -146.864
478 MET 58 3.800 95.511 40.432 2.142 121.009 -125.157
479 GLU 59 3.800 91.794 -102.279 2.254 170.731 -151.508
480 MET 60 3.800 112.439 150.822 2.142 160.522 122.577
481 VAL 61 3.800 100.366 -126.173 1.410 150.183 -98.626
482 TYR 62 3.800 136.018 157.820 2.484 163.623 129.853
483 CYS 63 3.800 116.166 -93.286 1.237 121.668 -77.637
484 LEU 64 3.800 138.758 163.693 1.939 167.831 30.516
485 PRO 65 3.800 124.430 -106.601 1.345 99.123 -107.923
486 ALA 66 3.800 124.679 -154.465 0.743 64.215 12.653
487 D 67 3.800 124.679 -180.000 0.000 0.000 0.000
488 Energy minimization of multiple conformations calculation.
490 Conformations will be energy-minimized.
491 ********************************************************************************
496 Virtual-chain energies:
498 EVDW= -1.950773E+02 WEIGHT= 1.352790D+00 (SC-SC)
499 EVDW2= 2.200117E+02 WEIGHT= 1.593040D+00 (SC-p)
500 EES= -4.821837E+02 WEIGHT= 7.153400D-01 (p-p)
501 EVDWPP= -7.897914E+01 WEIGHT= 1.137100D-01 (p-p VDW)
502 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
503 EBE= -1.285237E+02 WEIGHT= 1.138730D+00 (bending)
504 ESC= 1.024069E+02 WEIGHT= 1.625800D-01 (SC local)
505 ETORS= 6.991759E+01 WEIGHT= 1.985990D+00 (torsional)
506 ETORSD= 6.977420E-01 WEIGHT= 1.570690D+00 (double torsional)
507 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
508 ECORR4= -3.747139E+02 WEIGHT= 4.288700D-01 (multi-body)
509 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
510 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
511 EELLO= -1.478824E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
512 ETURN3= 9.770645E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
513 ETURN4= -3.893185E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
514 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
515 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
516 EDIHC= 0.000000E+00 (dihedral angle constraints)
517 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
518 UCONST= 0.000000E+00 (Constraint energy)
519 ETOT= -2.578713E+02 (total)
520 RMS deviation from the reference structure: 8.345
521 % of native contacts: 36.111
522 % of nonnative contacts: 72.340
527 Virtual-chain energies:
529 EVDW= -1.889289E+02 WEIGHT= 1.352790D+00 (SC-SC)
530 EVDW2= 2.223562E+02 WEIGHT= 1.593040D+00 (SC-p)
531 EES= -4.861046E+02 WEIGHT= 7.153400D-01 (p-p)
532 EVDWPP= -5.984500E+01 WEIGHT= 1.137100D-01 (p-p VDW)
533 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
534 EBE= -1.188381E+02 WEIGHT= 1.138730D+00 (bending)
535 ESC= 1.036628E+02 WEIGHT= 1.625800D-01 (SC local)
536 ETORS= 6.883954E+01 WEIGHT= 1.985990D+00 (torsional)
537 ETORSD= -9.350037E-01 WEIGHT= 1.570690D+00 (double torsional)
538 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
539 ECORR4= -3.816954E+02 WEIGHT= 4.288700D-01 (multi-body)
540 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
541 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
542 EELLO= -1.398784E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
543 ETURN3= 9.556710E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
544 ETURN4= -4.591700E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
545 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
546 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
547 EDIHC= 0.000000E+00 (dihedral angle constraints)
548 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
549 UCONST= 0.000000E+00 (Constraint energy)
550 ETOT= -2.468579E+02 (total)
551 RMS deviation from the reference structure: 8.613
552 % of native contacts: 37.500
553 % of nonnative contacts: 70.330
558 Virtual-chain energies:
560 EVDW= -2.025253E+02 WEIGHT= 1.352790D+00 (SC-SC)
561 EVDW2= 2.207973E+02 WEIGHT= 1.593040D+00 (SC-p)
562 EES= -4.772412E+02 WEIGHT= 7.153400D-01 (p-p)
563 EVDWPP= -5.871014E+01 WEIGHT= 1.137100D-01 (p-p VDW)
564 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
565 EBE= -1.275416E+02 WEIGHT= 1.138730D+00 (bending)
566 ESC= 9.900208E+01 WEIGHT= 1.625800D-01 (SC local)
567 ETORS= 6.889256E+01 WEIGHT= 1.985990D+00 (torsional)
568 ETORSD= 9.879286E-01 WEIGHT= 1.570690D+00 (double torsional)
569 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
570 ECORR4= -3.702046E+02 WEIGHT= 4.288700D-01 (multi-body)
571 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
572 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
573 EELLO= -1.673449E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
574 ETURN3= 9.559172E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
575 ETURN4= -3.025979E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
576 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
577 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
578 EDIHC= 0.000000E+00 (dihedral angle constraints)
579 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
580 UCONST= 0.000000E+00 (Constraint energy)
581 ETOT= -2.632421E+02 (total)
582 RMS deviation from the reference structure: 9.586
583 % of native contacts: 38.889
584 % of nonnative contacts: 71.429
589 Virtual-chain energies:
591 EVDW= -1.804030E+02 WEIGHT= 1.352790D+00 (SC-SC)
592 EVDW2= 2.086844E+02 WEIGHT= 1.593040D+00 (SC-p)
593 EES= -4.545210E+02 WEIGHT= 7.153400D-01 (p-p)
594 EVDWPP= -5.537011E+01 WEIGHT= 1.137100D-01 (p-p VDW)
595 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
596 EBE= -1.151040E+02 WEIGHT= 1.138730D+00 (bending)
597 ESC= 7.566593E+01 WEIGHT= 1.625800D-01 (SC local)
598 ETORS= 6.393008E+01 WEIGHT= 1.985990D+00 (torsional)
599 ETORSD= -1.326052E+00 WEIGHT= 1.570690D+00 (double torsional)
600 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
601 ECORR4= -3.560582E+02 WEIGHT= 4.288700D-01 (multi-body)
602 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
603 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
604 EELLO= -2.086509E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
605 ETURN3= 8.992008E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
606 ETURN4= 1.609667E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
607 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
608 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
609 EDIHC= 0.000000E+00 (dihedral angle constraints)
610 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
611 UCONST= 0.000000E+00 (Constraint energy)
612 ETOT= -2.401945E+02 (total)
613 RMS deviation from the reference structure: 3.509
614 % of native contacts: 41.667
615 % of nonnative contacts: 66.292
620 Virtual-chain energies:
622 EVDW= -1.985736E+02 WEIGHT= 1.352790D+00 (SC-SC)
623 EVDW2= 2.142956E+02 WEIGHT= 1.593040D+00 (SC-p)
624 EES= -4.610600E+02 WEIGHT= 7.153400D-01 (p-p)
625 EVDWPP= -6.559657E+01 WEIGHT= 1.137100D-01 (p-p VDW)
626 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
627 EBE= -1.217429E+02 WEIGHT= 1.138730D+00 (bending)
628 ESC= 1.228255E+02 WEIGHT= 1.625800D-01 (SC local)
629 ETORS= 6.663723E+01 WEIGHT= 1.985990D+00 (torsional)
630 ETORSD= 3.828575E-02 WEIGHT= 1.570690D+00 (double torsional)
631 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
632 ECORR4= -3.572910E+02 WEIGHT= 4.288700D-01 (multi-body)
633 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
634 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
635 EELLO= -1.125987E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
636 ETURN3= 9.185228E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
637 ETURN4= 7.938046E-01 WEIGHT= 6.623000D-01 (turns, 4th order)
638 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
639 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
640 EDIHC= 0.000000E+00 (dihedral angle constraints)
641 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
642 UCONST= 0.000000E+00 (Constraint energy)
643 ETOT= -2.503191E+02 (total)
644 RMS deviation from the reference structure: 7.896
645 % of native contacts: 44.444
646 % of nonnative contacts: 66.667
651 Virtual-chain energies:
653 EVDW= -1.855299E+02 WEIGHT= 1.352790D+00 (SC-SC)
654 EVDW2= 2.047763E+02 WEIGHT= 1.593040D+00 (SC-p)
655 EES= -4.458969E+02 WEIGHT= 7.153400D-01 (p-p)
656 EVDWPP= -6.717730E+01 WEIGHT= 1.137100D-01 (p-p VDW)
657 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
658 EBE= -1.202097E+02 WEIGHT= 1.138730D+00 (bending)
659 ESC= 1.099791E+02 WEIGHT= 1.625800D-01 (SC local)
660 ETORS= 6.516009E+01 WEIGHT= 1.985990D+00 (torsional)
661 ETORSD= 1.395942E+00 WEIGHT= 1.570690D+00 (double torsional)
662 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
663 ECORR4= -3.441824E+02 WEIGHT= 4.288700D-01 (multi-body)
664 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
665 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
666 EELLO= -4.663775E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
667 ETURN3= 9.203145E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
668 ETURN4= -1.302866E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
669 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
670 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
671 EDIHC= 0.000000E+00 (dihedral angle constraints)
672 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
673 UCONST= 0.000000E+00 (Constraint energy)
674 ETOT= -2.327219E+02 (total)
675 RMS deviation from the reference structure: 7.979
676 % of native contacts: 40.278
677 % of nonnative contacts: 69.149
682 Virtual-chain energies:
684 EVDW= -1.966566E+02 WEIGHT= 1.352790D+00 (SC-SC)
685 EVDW2= 2.181452E+02 WEIGHT= 1.593040D+00 (SC-p)
686 EES= -4.698446E+02 WEIGHT= 7.153400D-01 (p-p)
687 EVDWPP= -6.333920E+01 WEIGHT= 1.137100D-01 (p-p VDW)
688 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
689 EBE= -1.275573E+02 WEIGHT= 1.138730D+00 (bending)
690 ESC= 9.554613E+01 WEIGHT= 1.625800D-01 (SC local)
691 ETORS= 6.902895E+01 WEIGHT= 1.985990D+00 (torsional)
692 ETORSD= 1.461315E+00 WEIGHT= 1.570690D+00 (double torsional)
693 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
694 ECORR4= -3.629247E+02 WEIGHT= 4.288700D-01 (multi-body)
695 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
696 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
697 EELLO= -1.918248E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
698 ETURN3= 9.282399E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
699 ETURN4= -3.870744E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
700 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
701 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
702 EDIHC= 0.000000E+00 (dihedral angle constraints)
703 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
704 UCONST= 0.000000E+00 (Constraint energy)
705 ETOT= -2.568281E+02 (total)
706 RMS deviation from the reference structure: 9.462
707 % of native contacts: 41.667
708 % of nonnative contacts: 67.742
713 Virtual-chain energies:
715 EVDW= -1.823739E+02 WEIGHT= 1.352790D+00 (SC-SC)
716 EVDW2= 2.177241E+02 WEIGHT= 1.593040D+00 (SC-p)
717 EES= -4.926537E+02 WEIGHT= 7.153400D-01 (p-p)
718 EVDWPP= -3.432142E+01 WEIGHT= 1.137100D-01 (p-p VDW)
719 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
720 EBE= -1.178125E+02 WEIGHT= 1.138730D+00 (bending)
721 ESC= 1.100625E+02 WEIGHT= 1.625800D-01 (SC local)
722 ETORS= 7.071645E+01 WEIGHT= 1.985990D+00 (torsional)
723 ETORSD= -1.844992E+00 WEIGHT= 1.570690D+00 (double torsional)
724 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
725 ECORR4= -3.849932E+02 WEIGHT= 4.288700D-01 (multi-body)
726 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
727 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
728 EELLO= -2.252925E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
729 ETURN3= 9.859874E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
730 ETURN4= -4.987017E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
731 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
732 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
733 EDIHC= 0.000000E+00 (dihedral angle constraints)
734 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
735 UCONST= 0.000000E+00 (Constraint energy)
736 ETOT= -2.405763E+02 (total)
737 RMS deviation from the reference structure: 9.817
738 % of native contacts: 41.667
739 % of nonnative contacts: 68.421
744 Virtual-chain energies:
746 EVDW= -2.018807E+02 WEIGHT= 1.352790D+00 (SC-SC)
747 EVDW2= 2.104872E+02 WEIGHT= 1.593040D+00 (SC-p)
748 EES= -4.445275E+02 WEIGHT= 7.153400D-01 (p-p)
749 EVDWPP= -6.527583E+01 WEIGHT= 1.137100D-01 (p-p VDW)
750 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
751 EBE= -1.249306E+02 WEIGHT= 1.138730D+00 (bending)
752 ESC= 9.977502E+01 WEIGHT= 1.625800D-01 (SC local)
753 ETORS= 6.640798E+01 WEIGHT= 1.985990D+00 (torsional)
754 ETORSD= 1.105203E+00 WEIGHT= 1.570690D+00 (double torsional)
755 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
756 ECORR4= -3.491038E+02 WEIGHT= 4.288700D-01 (multi-body)
757 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
758 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
759 EELLO= -2.939423E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
760 ETURN3= 8.843816E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
761 ETURN4= -2.998692E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
762 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
763 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
764 EDIHC= 0.000000E+00 (dihedral angle constraints)
765 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
766 UCONST= 0.000000E+00 (Constraint energy)
767 ETOT= -2.628230E+02 (total)
768 RMS deviation from the reference structure: 3.563
769 % of native contacts: 61.111
770 % of nonnative contacts: 55.556
775 Virtual-chain energies:
777 EVDW= -1.909247E+02 WEIGHT= 1.352790D+00 (SC-SC)
778 EVDW2= 2.114043E+02 WEIGHT= 1.593040D+00 (SC-p)
779 EES= -4.483226E+02 WEIGHT= 7.153400D-01 (p-p)
780 EVDWPP= -7.708663E+01 WEIGHT= 1.137100D-01 (p-p VDW)
781 ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
782 EBE= -1.191096E+02 WEIGHT= 1.138730D+00 (bending)
783 ESC= 1.025618E+02 WEIGHT= 1.625800D-01 (SC local)
784 ETORS= 6.364075E+01 WEIGHT= 1.985990D+00 (torsional)
785 ETORSD= -2.470530E+00 WEIGHT= 1.570690D+00 (double torsional)
786 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
787 ECORR4= -3.518511E+02 WEIGHT= 4.288700D-01 (multi-body)
788 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
789 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
790 EELLO= -1.502765E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
791 ETURN3= 9.078856E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
792 ETURN4= 3.929675E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
793 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
794 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
795 EDIHC= 0.000000E+00 (dihedral angle constraints)
796 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
797 UCONST= 0.000000E+00 (Constraint energy)
798 ETOT= -2.449490E+02 (total)
799 RMS deviation from the reference structure: 9.263
800 % of native contacts: 44.444
801 % of nonnative contacts: 64.835
805 ***** Computation time: 0 hours 0 minutes 45 seconds *****