1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1bdd_eval.inp
5 Output file : 1bdd_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 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 Energy-term weights (unscaled):
78 WSCC= 1.000000 (SC-SC)
80 WELEC= 0.844760 (p-p electr)
81 WVDWPP= 0.231730 (p-p VDW)
82 WBOND= 1.000000 (stretching)
83 WANG= 0.629540 (bending)
84 WSCLOC= 0.105540 (SC local)
85 WTOR= 1.843160 (torsional)
86 WTORD= 1.265710 (double torsional)
87 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
88 WEL_LOC= 0.373570 (multi-body 3-rd order)
89 WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order)
94 WTURN4= 0.646730 (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= 1.000000 (SC-SC)
105 WSCP= 1.233150 (SC-p)
106 WELEC= 0.844760 (p-p electr)
107 WVDWPP= 0.231730 (p-p VDW)
108 WBOND= 1.000000 (stretching)
109 WANG= 0.629540 (bending)
110 WSCLOC= 0.105540 (SC local)
111 WTOR= 1.843160 (torsional)
112 WTORD= 1.265710 (double torsional)
113 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
114 WEL_LOC= 0.373570 (multi-body 3-rd order)
115 WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order)
120 WTURN4= 0.646730 (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 -6.90133843152500
129 HT 0.000000000000000E+000
130 PDB data will be read from file 1bdd_cut.pdb
132 Backbone and SC coordinates as read from the PDB
133 1 21 D -9.037 1.374 0.684 -9.037 1.374 0.684
134 2 13 GLN -6.150 3.311 -0.830 -8.216 4.218 1.115
135 3 13 GLN -6.983 3.138 -4.533 -9.723 2.679 -5.065
136 4 14 ASN -4.096 5.075 -6.047 -3.933 6.803 -4.537
137 5 9 ALA -1.909 4.093 -3.114 -2.122 4.131 -2.380
138 6 3 PHE -2.476 0.381 -3.593 -3.527 -2.101 -4.773
139 7 8 TYR -1.446 0.335 -7.222 -4.423 0.048 -8.652
140 8 15 GLU 1.576 2.289 -5.964 2.947 3.831 -5.825
141 9 4 ILE 2.937 0.312 -2.977 1.368 0.298 -1.018
142 10 5 LEU 3.001 -2.554 -5.476 1.340 -3.917 -4.666
143 11 17 HIS 6.042 -1.069 -7.149 4.378 -0.733 -9.129
144 12 5 LEU 8.542 0.060 -4.457 7.366 1.162 -2.148
145 13 20 PRO 11.663 -1.319 -6.298 11.482 -0.037 -6.947
146 14 14 ASN 13.843 -1.100 -3.184 14.654 1.278 -3.318
147 15 5 LEU 12.220 -3.773 -0.899 11.439 -1.599 -0.070
148 16 14 ASN 11.123 -7.357 -1.260 12.109 -7.893 0.858
149 17 15 GLU 7.496 -8.222 -1.648 6.626 -8.024 -4.188
150 18 15 GLU 7.436 -10.775 1.140 8.246 -11.649 3.198
151 19 13 GLN 7.289 -8.009 3.731 8.509 -6.842 6.287
152 20 18 ARG 5.626 -5.483 1.468 5.802 -4.425 -2.402
153 21 14 ASN 3.088 -7.920 0.088 2.246 -10.148 -0.891
154 22 10 GLY 2.553 -8.389 3.799 2.553 -8.389 3.799
155 23 3 PHE 0.908 -5.040 4.525 3.059 -3.226 3.181
156 24 4 ILE -1.183 -5.190 1.445 0.232 -4.826 -0.514
157 25 13 GLN -1.794 -8.845 2.026 -0.582 -11.489 3.226
158 26 12 SER -4.146 -7.304 4.498 -4.162 -6.923 5.664
159 27 5 LEU -5.396 -4.722 1.969 -5.088 -3.248 -0.574
160 28 19 LYS -6.884 -7.417 -0.262 -4.632 -7.956 -1.645
161 29 16 ASP -7.787 -9.895 2.475 -7.525 -11.243 3.820
162 30 16 ASP -9.182 -7.070 4.582 -9.526 -7.933 6.274
163 31 20 PRO -9.596 -3.784 2.647 -10.380 -4.704 1.851
164 32 12 SER -10.532 -2.044 5.900 -10.255 -2.680 6.911
165 33 13 GLN -7.350 -0.217 6.936 -7.334 -1.210 10.005
166 34 12 SER -5.527 -0.723 3.637 -6.265 -0.433 2.722
167 35 9 ALA -4.719 2.974 3.703 -5.245 3.510 3.853
168 36 14 ASN -2.954 2.862 7.042 -2.729 1.890 9.423
169 37 5 LEU -0.654 0.038 5.955 -2.438 -2.064 5.937
170 38 5 LEU 0.240 2.128 2.973 -0.779 4.547 1.649
171 39 9 ALA 1.709 4.648 5.372 1.341 4.958 5.971
172 40 15 GLU 3.775 1.896 6.960 3.359 1.167 9.039
173 41 9 ALA 5.165 0.952 3.545 4.756 0.777 2.925
174 42 19 LYS 6.358 4.302 2.250 4.614 4.476 0.569
175 43 19 LYS 8.072 4.365 5.616 6.971 4.867 8.311
176 44 5 LEU 9.756 0.995 5.128 8.946 -1.391 3.595
177 45 14 ASN 10.771 2.299 1.706 10.392 3.082 -0.667
178 46 16 ASP 12.013 5.820 2.403 10.666 7.199 2.349
179 47 9 ALA 14.328 4.186 4.917 14.091 3.787 5.529
180 48 21 D 15.570 7.707 5.614 15.570 7.707 5.614
181 nsup= 46 nstart_sup= 2
231 Boundaries in phi angle sampling:
281 nsup= 46 nstart_sup= 2 nstart_seq= 2
282 NZ_START= 2 NZ_END= 47
284 Contact order: 0.319767441860465
285 Shifting contacts: 2 2
332 Geometry of the virtual chain.
333 Res d Theta Gamma Dsc Alpha Beta
334 D 1 0.000 0.000 0.000 0.000 0.000 0.000
335 GLN 2 3.800 0.000 0.000 2.240 83.877 137.285
336 GLN 3 3.800 101.476 0.000 2.240 155.120 -121.707
337 ASN 4 3.800 101.476 -180.000 1.684 82.734 -67.773
338 ALA 5 3.800 89.885 27.538 0.743 120.783 -69.451
339 PHE 6 3.800 94.000 55.552 2.299 118.022 -19.522
340 TYR 7 3.800 95.324 53.524 2.484 135.940 -141.564
341 GLU 8 3.800 83.843 48.717 2.254 148.452 -4.024
342 ILE 9 3.800 105.923 49.796 1.776 127.418 -97.070
343 LEU 10 3.800 83.256 54.279 1.939 146.604 169.792
344 HIS 11 3.800 90.477 74.743 2.113 132.470 -149.462
345 LEU 12 3.800 109.216 44.506 1.939 161.587 -163.766
346 PRO 13 3.800 94.965 137.220 1.345 97.711 -114.212
347 ASN 14 3.800 92.986 -164.275 1.684 143.427 -132.439
348 LEU 15 3.800 101.706 66.969 1.939 132.566 -140.953
349 ASN 16 3.800 136.255 48.739 1.684 116.830 -106.071
350 GLU 17 3.800 120.757 -103.050 2.254 147.419 -115.812
351 GLU 18 3.800 95.442 -128.124 2.254 113.970 -23.641
352 GLN 19 3.800 90.683 78.256 2.240 158.672 -40.055
353 ARG 20 3.800 95.479 26.917 3.020 115.434 -48.146
354 ASN 21 3.800 94.773 44.989 1.684 137.596 -36.070
355 GLY 22 3.800 79.427 52.688 0.000 0.000 0.000
356 PHE 23 3.800 98.019 70.706 2.299 97.742 -86.908
357 ILE 24 3.800 92.838 42.055 1.776 119.493 -91.487
358 GLN 25 3.800 90.149 40.581 2.240 138.086 -55.534
359 SER 26 3.800 78.670 77.674 1.150 148.569 -62.492
360 LEU 27 3.800 92.671 44.556 1.939 123.258 -35.348
361 LYS 28 3.800 92.143 64.160 2.541 114.825 -103.608
362 ASP 29 3.800 97.618 31.595 1.709 141.936 -31.396
363 ASP 30 3.800 90.104 44.188 1.709 159.160 170.142
364 PRO 31 3.800 113.440 12.176 1.345 107.106 -128.507
365 SER 32 3.800 89.257 -173.525 1.150 101.671 -68.133
366 GLN 33 3.800 104.245 101.098 2.240 131.979 -127.193
367 SER 34 3.800 95.773 11.523 1.150 99.585 -71.961
368 ALA 35 3.800 87.549 131.241 0.743 121.678 -72.755
369 ASN 36 3.800 94.944 57.485 1.684 125.435 -37.673
370 LEU 37 3.800 92.979 52.475 1.939 121.332 -109.635
371 LEU 38 3.800 87.569 52.620 1.939 114.841 -46.690
372 ALA 39 3.800 87.678 63.607 0.743 124.598 -72.408
373 GLU 40 3.800 89.638 52.500 2.254 161.981 -132.404
374 ALA 41 3.800 90.185 53.602 0.743 122.815 -67.567
375 LYS 42 3.800 101.689 51.099 2.541 132.089 -153.524
376 LYS 43 3.800 81.541 51.111 2.541 142.418 -76.175
377 LEU 44 3.800 94.122 53.199 1.939 111.893 -51.952
378 ASN 45 3.800 85.967 47.640 1.684 133.332 -31.438
379 ASP 46 3.800 103.898 45.050 1.709 143.683 -113.815
380 ALA 47 3.800 85.512 54.380 0.743 132.951 82.596
381 D 48 3.800 85.512 -180.000 0.000 0.000 0.000
384 ********************************************************************************
385 Processor 0: end reading molecular data.
386 ********************************************************************************
389 Energy minimization of multiple conformations calculation.
391 ********************************************************************************
396 Virtual-chain energies:
398 EVDW= -3.253208E+01 WEIGHT= 1.000000D+00 (SC-SC)
399 EVDW2= 2.900810E+01 WEIGHT= 1.233150D+00 (SC-p)
400 EES= -2.191232E+01 WEIGHT= 8.447600D-01 (p-p)
401 EVDWPP= -4.008024E+01 WEIGHT= 2.317300D-01 (p-p VDW)
402 ESTR= 2.184913E+01 WEIGHT= 1.000000D+00 (stretching)
403 EBE= -4.252223E+01 WEIGHT= 6.295400D-01 (bending)
404 ESC= 2.264276E+02 WEIGHT= 1.055400D-01 (SC local)
405 ETORS= 1.581575E+01 WEIGHT= 1.843160D+00 (torsional)
406 ETORSD= -2.426477E+00 WEIGHT= 1.265710D+00 (double torsional)
407 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
408 ECORR4= -1.197555E+01 WEIGHT= 1.921200D-01 (multi-body)
409 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
410 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
411 EELLO= 3.253962E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
412 ETURN3= 1.013208E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
413 ETURN4= 1.754744E+01 WEIGHT= 6.467300D-01 (turns, 4th order)
414 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
415 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
416 EDIHC= 0.000000E+00 (dihedral angle constraints)
417 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
418 UCONST= 0.000000E+00 (Constraint energy)
419 ETOT= 5.591859E+01 (total)
420 RMS deviation from the reference structure: 34.215
421 % of native contacts: 0.000
422 % of nonnative contacts: 100.000
427 Virtual-chain energies:
429 EVDW= -3.481515E+01 WEIGHT= 1.000000D+00 (SC-SC)
430 EVDW2= 3.907319E+01 WEIGHT= 1.233150D+00 (SC-p)
431 EES= -3.680870E+01 WEIGHT= 8.447600D-01 (p-p)
432 EVDWPP= -4.807180E+01 WEIGHT= 2.317300D-01 (p-p VDW)
433 ESTR= 2.803081E+01 WEIGHT= 1.000000D+00 (stretching)
434 EBE= -4.480402E+01 WEIGHT= 6.295400D-01 (bending)
435 ESC= 2.605071E+02 WEIGHT= 1.055400D-01 (SC local)
436 ETORS= 1.874298E+01 WEIGHT= 1.843160D+00 (torsional)
437 ETORSD= -7.137877E-01 WEIGHT= 1.265710D+00 (double torsional)
438 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
439 ECORR4= -2.022075E+01 WEIGHT= 1.921200D-01 (multi-body)
440 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
441 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
442 EELLO= 3.171149E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
443 ETURN3= 1.259869E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
444 ETURN4= 1.608069E+01 WEIGHT= 6.467300D-01 (turns, 4th order)
445 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
446 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
447 EDIHC= 0.000000E+00 (dihedral angle constraints)
448 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
449 UCONST= 0.000000E+00 (Constraint energy)
450 ETOT= 6.813580E+01 (total)
451 RMS deviation from the reference structure: 32.388
452 % of native contacts: 2.326
453 % of nonnative contacts: 66.667
458 Virtual-chain energies:
460 EVDW= -3.725585E+01 WEIGHT= 1.000000D+00 (SC-SC)
461 EVDW2= 4.664504E+01 WEIGHT= 1.233150D+00 (SC-p)
462 EES= -6.942854E+01 WEIGHT= 8.447600D-01 (p-p)
463 EVDWPP= -4.350303E+01 WEIGHT= 2.317300D-01 (p-p VDW)
464 ESTR= 2.719945E+01 WEIGHT= 1.000000D+00 (stretching)
465 EBE= -4.447392E+01 WEIGHT= 6.295400D-01 (bending)
466 ESC= 2.263989E+02 WEIGHT= 1.055400D-01 (SC local)
467 ETORS= 1.955516E+01 WEIGHT= 1.843160D+00 (torsional)
468 ETORSD= -3.015047E-01 WEIGHT= 1.265710D+00 (double torsional)
469 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
470 ECORR4= -4.212351E+01 WEIGHT= 1.921200D-01 (multi-body)
471 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
472 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
473 EELLO= 1.823118E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
474 ETURN3= 2.069594E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
475 ETURN4= 8.523562E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
476 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
477 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
478 EDIHC= 0.000000E+00 (dihedral angle constraints)
479 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
480 UCONST= 0.000000E+00 (Constraint energy)
481 ETOT= 4.356167E+01 (total)
482 RMS deviation from the reference structure: 31.083
483 % of native contacts: 6.977
484 % of nonnative contacts: 66.667
489 Virtual-chain energies:
491 EVDW= -4.318520E+01 WEIGHT= 1.000000D+00 (SC-SC)
492 EVDW2= 6.341665E+01 WEIGHT= 1.233150D+00 (SC-p)
493 EES= -9.735016E+01 WEIGHT= 8.447600D-01 (p-p)
494 EVDWPP= -5.162878E+01 WEIGHT= 2.317300D-01 (p-p VDW)
495 ESTR= 2.111781E+01 WEIGHT= 1.000000D+00 (stretching)
496 EBE= -4.973018E+01 WEIGHT= 6.295400D-01 (bending)
497 ESC= 2.095055E+02 WEIGHT= 1.055400D-01 (SC local)
498 ETORS= 2.113701E+01 WEIGHT= 1.843160D+00 (torsional)
499 ETORSD= 3.239435E+00 WEIGHT= 1.265710D+00 (double torsional)
500 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
501 ECORR4= -6.062727E+01 WEIGHT= 1.921200D-01 (multi-body)
502 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
503 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
504 EELLO= 1.996398E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
505 ETURN3= 2.066576E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
506 ETURN4= 6.702662E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
507 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
508 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
509 EDIHC= 0.000000E+00 (dihedral angle constraints)
510 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
511 UCONST= 0.000000E+00 (Constraint energy)
512 ETOT= 2.494041E+01 (total)
513 RMS deviation from the reference structure: 29.913
514 % of native contacts: 6.977
515 % of nonnative contacts: 70.000
520 Virtual-chain energies:
522 EVDW= -4.042124E+01 WEIGHT= 1.000000D+00 (SC-SC)
523 EVDW2= 7.174810E+01 WEIGHT= 1.233150D+00 (SC-p)
524 EES= -1.251031E+02 WEIGHT= 8.447600D-01 (p-p)
525 EVDWPP= -6.888276E+01 WEIGHT= 2.317300D-01 (p-p VDW)
526 ESTR= 2.783351E+01 WEIGHT= 1.000000D+00 (stretching)
527 EBE= -5.118840E+01 WEIGHT= 6.295400D-01 (bending)
528 ESC= 2.596542E+02 WEIGHT= 1.055400D-01 (SC local)
529 ETORS= 3.028344E+01 WEIGHT= 1.843160D+00 (torsional)
530 ETORSD= -7.718723E-02 WEIGHT= 1.265710D+00 (double torsional)
531 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
532 ECORR4= -9.191072E+01 WEIGHT= 1.921200D-01 (multi-body)
533 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
534 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
535 EELLO= 1.113984E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
536 ETURN3= 3.079616E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
537 ETURN4= 2.783046E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
538 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
539 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
540 EDIHC= 0.000000E+00 (dihedral angle constraints)
541 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
542 UCONST= 0.000000E+00 (Constraint energy)
543 ETOT= 3.666005E+01 (total)
544 RMS deviation from the reference structure: 28.263
545 % of native contacts: 6.977
546 % of nonnative contacts: 72.727
551 Virtual-chain energies:
553 EVDW= -4.734951E+01 WEIGHT= 1.000000D+00 (SC-SC)
554 EVDW2= 7.822068E+01 WEIGHT= 1.233150D+00 (SC-p)
555 EES= -1.484954E+02 WEIGHT= 8.447600D-01 (p-p)
556 EVDWPP= -4.907379E+01 WEIGHT= 2.317300D-01 (p-p VDW)
557 ESTR= 2.394986E+01 WEIGHT= 1.000000D+00 (stretching)
558 EBE= -5.030192E+01 WEIGHT= 6.295400D-01 (bending)
559 ESC= 2.388861E+02 WEIGHT= 1.055400D-01 (SC local)
560 ETORS= 3.513130E+01 WEIGHT= 1.843160D+00 (torsional)
561 ETORSD= 3.642654E+00 WEIGHT= 1.265710D+00 (double torsional)
562 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
563 ECORR4= -1.005814E+02 WEIGHT= 1.921200D-01 (multi-body)
564 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
565 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
566 EELLO= 3.373310E+00 WEIGHT= 3.735700D-01 (electrostatic-local)
567 ETURN3= 3.391546E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
568 ETURN4= -2.179298E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
569 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
570 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
571 EDIHC= 0.000000E+00 (dihedral angle constraints)
572 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
573 UCONST= 0.000000E+00 (Constraint energy)
574 ETOT= 2.726966E+01 (total)
575 RMS deviation from the reference structure: 25.819
576 % of native contacts: 4.651
577 % of nonnative contacts: 84.615
582 Virtual-chain energies:
584 EVDW= -4.368868E+01 WEIGHT= 1.000000D+00 (SC-SC)
585 EVDW2= 9.426931E+01 WEIGHT= 1.233150D+00 (SC-p)
586 EES= -1.687458E+02 WEIGHT= 8.447600D-01 (p-p)
587 EVDWPP= -4.399521E+01 WEIGHT= 2.317300D-01 (p-p VDW)
588 ESTR= 2.436284E+01 WEIGHT= 1.000000D+00 (stretching)
589 EBE= -4.668550E+01 WEIGHT= 6.295400D-01 (bending)
590 ESC= 2.349882E+02 WEIGHT= 1.055400D-01 (SC local)
591 ETORS= 3.376076E+01 WEIGHT= 1.843160D+00 (torsional)
592 ETORSD= 1.840087E+00 WEIGHT= 1.265710D+00 (double torsional)
593 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
594 ECORR4= -1.177204E+02 WEIGHT= 1.921200D-01 (multi-body)
595 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
596 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
597 EELLO= 5.928677E+00 WEIGHT= 3.735700D-01 (electrostatic-local)
598 ETURN3= 3.421397E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
599 ETURN4= -2.061792E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
600 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
601 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
602 EDIHC= 0.000000E+00 (dihedral angle constraints)
603 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
604 UCONST= 0.000000E+00 (Constraint energy)
605 ETOT= 3.041838E+01 (total)
606 RMS deviation from the reference structure: 25.241
607 % of native contacts: 9.302
608 % of nonnative contacts: 73.333
613 Virtual-chain energies:
615 EVDW= -4.426654E+01 WEIGHT= 1.000000D+00 (SC-SC)
616 EVDW2= 8.108160E+01 WEIGHT= 1.233150D+00 (SC-p)
617 EES= -1.431627E+02 WEIGHT= 8.447600D-01 (p-p)
618 EVDWPP= -5.979472E+01 WEIGHT= 2.317300D-01 (p-p VDW)
619 ESTR= 2.730722E+01 WEIGHT= 1.000000D+00 (stretching)
620 EBE= -4.686778E+01 WEIGHT= 6.295400D-01 (bending)
621 ESC= 1.710069E+02 WEIGHT= 1.055400D-01 (SC local)
622 ETORS= 3.396003E+01 WEIGHT= 1.843160D+00 (torsional)
623 ETORSD= 6.740311E+00 WEIGHT= 1.265710D+00 (double torsional)
624 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
625 ECORR4= -9.679002E+01 WEIGHT= 1.921200D-01 (multi-body)
626 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
627 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
628 EELLO= -1.223358E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
629 ETURN3= 3.205186E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
630 ETURN4= -2.054576E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
631 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
632 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
633 EDIHC= 0.000000E+00 (dihedral angle constraints)
634 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
635 UCONST= 0.000000E+00 (Constraint energy)
636 ETOT= 2.838204E+01 (total)
637 RMS deviation from the reference structure: 24.310
638 % of native contacts: 9.302
639 % of nonnative contacts: 80.000
644 Virtual-chain energies:
646 EVDW= -4.933891E+01 WEIGHT= 1.000000D+00 (SC-SC)
647 EVDW2= 9.640769E+01 WEIGHT= 1.233150D+00 (SC-p)
648 EES= -1.692719E+02 WEIGHT= 8.447600D-01 (p-p)
649 EVDWPP= -6.911860E+01 WEIGHT= 2.317300D-01 (p-p VDW)
650 ESTR= 2.873835E+01 WEIGHT= 1.000000D+00 (stretching)
651 EBE= -4.192264E+01 WEIGHT= 6.295400D-01 (bending)
652 ESC= 2.154436E+02 WEIGHT= 1.055400D-01 (SC local)
653 ETORS= 3.295169E+01 WEIGHT= 1.843160D+00 (torsional)
654 ETORSD= 2.593444E+00 WEIGHT= 1.265710D+00 (double torsional)
655 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
656 ECORR4= -1.203727E+02 WEIGHT= 1.921200D-01 (multi-body)
657 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
658 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
659 EELLO= 4.115043E+00 WEIGHT= 3.735700D-01 (electrostatic-local)
660 ETURN3= 3.595787E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
661 ETURN4= 2.609833E-01 WEIGHT= 6.467300D-01 (turns, 4th order)
662 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
663 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
664 EDIHC= 0.000000E+00 (dihedral angle constraints)
665 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
666 UCONST= 0.000000E+00 (Constraint energy)
667 ETOT= 2.867451E+01 (total)
668 RMS deviation from the reference structure: 22.054
669 % of native contacts: 6.977
670 % of nonnative contacts: 86.957
675 Virtual-chain energies:
677 EVDW= -5.552595E+01 WEIGHT= 1.000000D+00 (SC-SC)
678 EVDW2= 1.081618E+02 WEIGHT= 1.233150D+00 (SC-p)
679 EES= -2.138562E+02 WEIGHT= 8.447600D-01 (p-p)
680 EVDWPP= -7.179714E+01 WEIGHT= 2.317300D-01 (p-p VDW)
681 ESTR= 2.689643E+01 WEIGHT= 1.000000D+00 (stretching)
682 EBE= -4.894548E+01 WEIGHT= 6.295400D-01 (bending)
683 ESC= 1.918976E+02 WEIGHT= 1.055400D-01 (SC local)
684 ETORS= 3.691038E+01 WEIGHT= 1.843160D+00 (torsional)
685 ETORSD= 4.442311E+00 WEIGHT= 1.265710D+00 (double torsional)
686 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
687 ECORR4= -1.504083E+02 WEIGHT= 1.921200D-01 (multi-body)
688 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
689 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
690 EELLO= -4.376016E+00 WEIGHT= 3.735700D-01 (electrostatic-local)
691 ETURN3= 4.440375E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
692 ETURN4= -9.758673E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
693 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
694 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
695 EDIHC= 0.000000E+00 (dihedral angle constraints)
696 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
697 UCONST= 0.000000E+00 (Constraint energy)
698 ETOT= -3.984037E+00 (total)
699 RMS deviation from the reference structure: 18.458
700 % of native contacts: 9.302
701 % of nonnative contacts: 82.609
703 CG processor 0 is finishing work.
704 Total wall clock time 0.515625000000000 sec