1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1bdd_min.inp
5 Output file : 1bdd_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= 1.000000 (SC-SC)
81 WELEC= 0.844760 (p-p electr)
82 WVDWPP= 0.231730 (p-p VDW)
83 WBOND= 1.000000 (stretching)
84 WANG= 0.629540 (bending)
85 WSCLOC= 0.105540 (SC local)
86 WTOR= 1.843160 (torsional)
87 WTORD= 1.265710 (double torsional)
88 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
89 WEL_LOC= 0.373570 (multi-body 3-rd order)
90 WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order)
95 WTURN4= 0.646730 (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= 1.000000 (SC-SC)
106 WSCP= 1.233150 (SC-p)
107 WELEC= 0.844760 (p-p electr)
108 WVDWPP= 0.231730 (p-p VDW)
109 WBOND= 1.000000 (stretching)
110 WANG= 0.629540 (bending)
111 WSCLOC= 0.105540 (SC local)
112 WTOR= 1.843160 (torsional)
113 WTORD= 1.265710 (double torsional)
114 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
115 WEL_LOC= 0.373570 (multi-body 3-rd order)
116 WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order)
121 WTURN4= 0.646730 (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 -6.90133843152500
130 HT 0.000000000000000E+000
131 PDB data will be read from file 1bdd_cut.pdb
133 Backbone and SC coordinates as read from the PDB
134 1 21 D -9.037 1.374 0.684 -9.037 1.374 0.684
135 2 13 GLN -6.150 3.311 -0.830 -8.216 4.218 1.115
136 3 13 GLN -6.983 3.138 -4.533 -9.723 2.679 -5.065
137 4 14 ASN -4.096 5.075 -6.047 -3.933 6.803 -4.537
138 5 9 ALA -1.909 4.093 -3.114 -2.122 4.131 -2.380
139 6 3 PHE -2.476 0.381 -3.593 -3.527 -2.101 -4.773
140 7 8 TYR -1.446 0.335 -7.222 -4.423 0.048 -8.652
141 8 15 GLU 1.576 2.289 -5.964 2.947 3.831 -5.825
142 9 4 ILE 2.937 0.312 -2.977 1.368 0.298 -1.018
143 10 5 LEU 3.001 -2.554 -5.476 1.340 -3.917 -4.666
144 11 17 HIS 6.042 -1.069 -7.149 4.378 -0.733 -9.129
145 12 5 LEU 8.542 0.060 -4.457 7.366 1.162 -2.148
146 13 20 PRO 11.663 -1.319 -6.298 11.482 -0.037 -6.947
147 14 14 ASN 13.843 -1.100 -3.184 14.654 1.278 -3.318
148 15 5 LEU 12.220 -3.773 -0.899 11.439 -1.599 -0.070
149 16 14 ASN 11.123 -7.357 -1.260 12.109 -7.893 0.858
150 17 15 GLU 7.496 -8.222 -1.648 6.626 -8.024 -4.188
151 18 15 GLU 7.436 -10.775 1.140 8.246 -11.649 3.198
152 19 13 GLN 7.289 -8.009 3.731 8.509 -6.842 6.287
153 20 18 ARG 5.626 -5.483 1.468 5.802 -4.425 -2.402
154 21 14 ASN 3.088 -7.920 0.088 2.246 -10.148 -0.891
155 22 10 GLY 2.553 -8.389 3.799 2.553 -8.389 3.799
156 23 3 PHE 0.908 -5.040 4.525 3.059 -3.226 3.181
157 24 4 ILE -1.183 -5.190 1.445 0.232 -4.826 -0.514
158 25 13 GLN -1.794 -8.845 2.026 -0.582 -11.489 3.226
159 26 12 SER -4.146 -7.304 4.498 -4.162 -6.923 5.664
160 27 5 LEU -5.396 -4.722 1.969 -5.088 -3.248 -0.574
161 28 19 LYS -6.884 -7.417 -0.262 -4.632 -7.956 -1.645
162 29 16 ASP -7.787 -9.895 2.475 -7.525 -11.243 3.820
163 30 16 ASP -9.182 -7.070 4.582 -9.526 -7.933 6.274
164 31 20 PRO -9.596 -3.784 2.647 -10.380 -4.704 1.851
165 32 12 SER -10.532 -2.044 5.900 -10.255 -2.680 6.911
166 33 13 GLN -7.350 -0.217 6.936 -7.334 -1.210 10.005
167 34 12 SER -5.527 -0.723 3.637 -6.265 -0.433 2.722
168 35 9 ALA -4.719 2.974 3.703 -5.245 3.510 3.853
169 36 14 ASN -2.954 2.862 7.042 -2.729 1.890 9.423
170 37 5 LEU -0.654 0.038 5.955 -2.438 -2.064 5.937
171 38 5 LEU 0.240 2.128 2.973 -0.779 4.547 1.649
172 39 9 ALA 1.709 4.648 5.372 1.341 4.958 5.971
173 40 15 GLU 3.775 1.896 6.960 3.359 1.167 9.039
174 41 9 ALA 5.165 0.952 3.545 4.756 0.777 2.925
175 42 19 LYS 6.358 4.302 2.250 4.614 4.476 0.569
176 43 19 LYS 8.072 4.365 5.616 6.971 4.867 8.311
177 44 5 LEU 9.756 0.995 5.128 8.946 -1.391 3.595
178 45 14 ASN 10.771 2.299 1.706 10.392 3.082 -0.667
179 46 16 ASP 12.013 5.820 2.403 10.666 7.199 2.349
180 47 9 ALA 14.328 4.186 4.917 14.091 3.787 5.529
181 48 21 D 15.570 7.707 5.614 15.570 7.707 5.614
182 nsup= 46 nstart_sup= 2
232 Boundaries in phi angle sampling:
282 nsup= 46 nstart_sup= 2 nstart_seq= 2
283 NZ_START= 2 NZ_END= 47
285 Contact order: 0.319767441860465
286 Shifting contacts: 2 2
333 Geometry of the virtual chain.
334 Res d Theta Gamma Dsc Alpha Beta
335 D 1 0.000 0.000 0.000 0.000 0.000 0.000
336 GLN 2 3.800 0.000 0.000 2.240 83.877 137.285
337 GLN 3 3.800 101.476 0.000 2.240 155.120 -121.707
338 ASN 4 3.800 101.476 -180.000 1.684 82.734 -67.773
339 ALA 5 3.800 89.885 27.538 0.743 120.783 -69.451
340 PHE 6 3.800 94.000 55.552 2.299 118.022 -19.522
341 TYR 7 3.800 95.324 53.524 2.484 135.940 -141.564
342 GLU 8 3.800 83.843 48.717 2.254 148.452 -4.024
343 ILE 9 3.800 105.923 49.796 1.776 127.418 -97.070
344 LEU 10 3.800 83.256 54.279 1.939 146.604 169.792
345 HIS 11 3.800 90.477 74.743 2.113 132.470 -149.462
346 LEU 12 3.800 109.216 44.506 1.939 161.587 -163.766
347 PRO 13 3.800 94.965 137.220 1.345 97.711 -114.212
348 ASN 14 3.800 92.986 -164.275 1.684 143.427 -132.439
349 LEU 15 3.800 101.706 66.969 1.939 132.566 -140.953
350 ASN 16 3.800 136.255 48.739 1.684 116.830 -106.071
351 GLU 17 3.800 120.757 -103.050 2.254 147.419 -115.812
352 GLU 18 3.800 95.442 -128.124 2.254 113.970 -23.641
353 GLN 19 3.800 90.683 78.256 2.240 158.672 -40.055
354 ARG 20 3.800 95.479 26.917 3.020 115.434 -48.146
355 ASN 21 3.800 94.773 44.989 1.684 137.596 -36.070
356 GLY 22 3.800 79.427 52.688 0.000 0.000 0.000
357 PHE 23 3.800 98.019 70.706 2.299 97.742 -86.908
358 ILE 24 3.800 92.838 42.055 1.776 119.493 -91.487
359 GLN 25 3.800 90.149 40.581 2.240 138.086 -55.534
360 SER 26 3.800 78.670 77.674 1.150 148.569 -62.492
361 LEU 27 3.800 92.671 44.556 1.939 123.258 -35.348
362 LYS 28 3.800 92.143 64.160 2.541 114.825 -103.608
363 ASP 29 3.800 97.618 31.595 1.709 141.936 -31.396
364 ASP 30 3.800 90.104 44.188 1.709 159.160 170.142
365 PRO 31 3.800 113.440 12.176 1.345 107.106 -128.507
366 SER 32 3.800 89.257 -173.525 1.150 101.671 -68.133
367 GLN 33 3.800 104.245 101.098 2.240 131.979 -127.193
368 SER 34 3.800 95.773 11.523 1.150 99.585 -71.961
369 ALA 35 3.800 87.549 131.241 0.743 121.678 -72.755
370 ASN 36 3.800 94.944 57.485 1.684 125.435 -37.673
371 LEU 37 3.800 92.979 52.475 1.939 121.332 -109.635
372 LEU 38 3.800 87.569 52.620 1.939 114.841 -46.690
373 ALA 39 3.800 87.678 63.607 0.743 124.598 -72.408
374 GLU 40 3.800 89.638 52.500 2.254 161.981 -132.404
375 ALA 41 3.800 90.185 53.602 0.743 122.815 -67.567
376 LYS 42 3.800 101.689 51.099 2.541 132.089 -153.524
377 LYS 43 3.800 81.541 51.111 2.541 142.418 -76.175
378 LEU 44 3.800 94.122 53.199 1.939 111.893 -51.952
379 ASN 45 3.800 85.967 47.640 1.684 133.332 -31.438
380 ASP 46 3.800 103.898 45.050 1.709 143.683 -113.815
381 ALA 47 3.800 85.512 54.380 0.743 132.951 82.596
382 D 48 3.800 85.512 -180.000 0.000 0.000 0.000
383 Energy minimization of multiple conformations calculation.
385 Conformations will be energy-minimized.
386 ********************************************************************************
391 Virtual-chain energies:
393 EVDW= -5.224223E+01 WEIGHT= 1.000000D+00 (SC-SC)
394 EVDW2= 5.351218E+01 WEIGHT= 1.233150D+00 (SC-p)
395 EES= -9.041212E+01 WEIGHT= 8.447600D-01 (p-p)
396 EVDWPP= -3.923528E+01 WEIGHT= 2.317300D-01 (p-p VDW)
397 ESTR= 2.184913E+01 WEIGHT= 1.000000D+00 (stretching)
398 EBE= -5.577983E+01 WEIGHT= 6.295400D-01 (bending)
399 ESC= 6.938279E+01 WEIGHT= 1.055400D-01 (SC local)
400 ETORS= 1.280195E+01 WEIGHT= 1.843160D+00 (torsional)
401 ETORSD= -3.038645E+00 WEIGHT= 1.265710D+00 (double torsional)
402 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
403 ECORR4= -6.010220E+01 WEIGHT= 1.921200D-01 (multi-body)
404 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
405 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
406 EELLO= 2.989323E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
407 ETURN3= 2.276187E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
408 ETURN4= 1.303275E+01 WEIGHT= 6.467300D-01 (turns, 4th order)
409 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
410 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
411 EDIHC= 0.000000E+00 (dihedral angle constraints)
412 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
413 UCONST= 0.000000E+00 (Constraint energy)
414 ETOT= -1.792688E+01 (total)
415 RMS deviation from the reference structure: 18.705
416 % of native contacts: 4.651
417 % of nonnative contacts: 83.333
422 Virtual-chain energies:
424 EVDW= -4.586792E+01 WEIGHT= 1.000000D+00 (SC-SC)
425 EVDW2= 4.994540E+01 WEIGHT= 1.233150D+00 (SC-p)
426 EES= -7.899393E+01 WEIGHT= 8.447600D-01 (p-p)
427 EVDWPP= -4.815620E+01 WEIGHT= 2.317300D-01 (p-p VDW)
428 ESTR= 2.803081E+01 WEIGHT= 1.000000D+00 (stretching)
429 EBE= -5.970106E+01 WEIGHT= 6.295400D-01 (bending)
430 ESC= 6.328723E+01 WEIGHT= 1.055400D-01 (SC local)
431 ETORS= 1.731244E+01 WEIGHT= 1.843160D+00 (torsional)
432 ETORSD= -3.500993E+00 WEIGHT= 1.265710D+00 (double torsional)
433 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
434 ECORR4= -4.954399E+01 WEIGHT= 1.921200D-01 (multi-body)
435 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
436 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
437 EELLO= 2.177463E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
438 ETURN3= 2.398887E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
439 ETURN4= 5.723185E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
440 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
441 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
442 EDIHC= 0.000000E+00 (dihedral angle constraints)
443 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
444 UCONST= 0.000000E+00 (Constraint energy)
445 ETOT= -1.584381E+00 (total)
446 RMS deviation from the reference structure: 18.759
447 % of native contacts: 4.651
448 % of nonnative contacts: 81.818
453 Virtual-chain energies:
455 EVDW= -5.194107E+01 WEIGHT= 1.000000D+00 (SC-SC)
456 EVDW2= 6.059440E+01 WEIGHT= 1.233150D+00 (SC-p)
457 EES= -9.893084E+01 WEIGHT= 8.447600D-01 (p-p)
458 EVDWPP= -4.439304E+01 WEIGHT= 2.317300D-01 (p-p VDW)
459 ESTR= 2.719945E+01 WEIGHT= 1.000000D+00 (stretching)
460 EBE= -5.983031E+01 WEIGHT= 6.295400D-01 (bending)
461 ESC= 7.321569E+01 WEIGHT= 1.055400D-01 (SC local)
462 ETORS= 1.571468E+01 WEIGHT= 1.843160D+00 (torsional)
463 ETORSD= -3.334572E+00 WEIGHT= 1.265710D+00 (double torsional)
464 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
465 ECORR4= -6.346859E+01 WEIGHT= 1.921200D-01 (multi-body)
466 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
467 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
468 EELLO= 1.615058E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
469 ETURN3= 2.441094E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
470 ETURN4= 2.400313E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
471 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
472 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
473 EDIHC= 0.000000E+00 (dihedral angle constraints)
474 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
475 UCONST= 0.000000E+00 (Constraint energy)
476 ETOT= -1.942766E+01 (total)
477 RMS deviation from the reference structure: 20.962
478 % of native contacts: 4.651
479 % of nonnative contacts: 86.667
484 Virtual-chain energies:
486 EVDW= -5.918181E+01 WEIGHT= 1.000000D+00 (SC-SC)
487 EVDW2= 8.875677E+01 WEIGHT= 1.233150D+00 (SC-p)
488 EES= -1.683327E+02 WEIGHT= 8.447600D-01 (p-p)
489 EVDWPP= -5.480981E+01 WEIGHT= 2.317300D-01 (p-p VDW)
490 ESTR= 2.111781E+01 WEIGHT= 1.000000D+00 (stretching)
491 EBE= -6.915075E+01 WEIGHT= 6.295400D-01 (bending)
492 ESC= 6.318681E+01 WEIGHT= 1.055400D-01 (SC local)
493 ETORS= 2.895233E+01 WEIGHT= 1.843160D+00 (torsional)
494 ETORSD= -1.293396E-01 WEIGHT= 1.265710D+00 (double torsional)
495 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
496 ECORR4= -1.170057E+02 WEIGHT= 1.921200D-01 (multi-body)
497 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
498 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
499 EELLO= 4.177868E+00 WEIGHT= 3.735700D-01 (electrostatic-local)
500 ETURN3= 3.540876E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
501 ETURN4= 3.604252E-01 WEIGHT= 6.467300D-01 (turns, 4th order)
502 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
503 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
504 EDIHC= 0.000000E+00 (dihedral angle constraints)
505 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
506 UCONST= 0.000000E+00 (Constraint energy)
507 ETOT= -3.817847E+01 (total)
508 RMS deviation from the reference structure: 23.204
509 % of native contacts: 11.628
510 % of nonnative contacts: 72.222
515 Virtual-chain energies:
517 EVDW= -7.098695E+01 WEIGHT= 1.000000D+00 (SC-SC)
518 EVDW2= 1.014260E+02 WEIGHT= 1.233150D+00 (SC-p)
519 EES= -1.873813E+02 WEIGHT= 8.447600D-01 (p-p)
520 EVDWPP= -6.324913E+01 WEIGHT= 2.317300D-01 (p-p VDW)
521 ESTR= 2.783351E+01 WEIGHT= 1.000000D+00 (stretching)
522 EBE= -6.465304E+01 WEIGHT= 6.295400D-01 (bending)
523 ESC= 7.257436E+01 WEIGHT= 1.055400D-01 (SC local)
524 ETORS= 3.035927E+01 WEIGHT= 1.843160D+00 (torsional)
525 ETORSD= 1.634553E+00 WEIGHT= 1.265710D+00 (double torsional)
526 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
527 ECORR4= -1.301893E+02 WEIGHT= 1.921200D-01 (multi-body)
528 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
529 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
530 EELLO= 6.638349E+00 WEIGHT= 3.735700D-01 (electrostatic-local)
531 ETURN3= 3.844540E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
532 ETURN4= -7.518201E-01 WEIGHT= 6.467300D-01 (turns, 4th order)
533 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
534 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
535 EDIHC= 0.000000E+00 (dihedral angle constraints)
536 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
537 UCONST= 0.000000E+00 (Constraint energy)
538 ETOT= -3.511574E+01 (total)
539 RMS deviation from the reference structure: 16.651
540 % of native contacts: 6.977
541 % of nonnative contacts: 90.323
546 Virtual-chain energies:
548 EVDW= -6.606122E+01 WEIGHT= 1.000000D+00 (SC-SC)
549 EVDW2= 1.051414E+02 WEIGHT= 1.233150D+00 (SC-p)
550 EES= -2.046434E+02 WEIGHT= 8.447600D-01 (p-p)
551 EVDWPP= -6.518235E+01 WEIGHT= 2.317300D-01 (p-p VDW)
552 ESTR= 2.394986E+01 WEIGHT= 1.000000D+00 (stretching)
553 EBE= -6.992809E+01 WEIGHT= 6.295400D-01 (bending)
554 ESC= 7.576179E+01 WEIGHT= 1.055400D-01 (SC local)
555 ETORS= 3.408108E+01 WEIGHT= 1.843160D+00 (torsional)
556 ETORSD= -1.415589E+00 WEIGHT= 1.265710D+00 (double torsional)
557 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
558 ECORR4= -1.412685E+02 WEIGHT= 1.921200D-01 (multi-body)
559 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
560 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
561 EELLO= 4.639588E+00 WEIGHT= 3.735700D-01 (electrostatic-local)
562 ETURN3= 4.235978E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
563 ETURN4= -1.033256E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
564 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
565 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
566 EDIHC= 0.000000E+00 (dihedral angle constraints)
567 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
568 UCONST= 0.000000E+00 (Constraint energy)
569 ETOT= -4.207198E+01 (total)
570 RMS deviation from the reference structure: 16.549
571 % of native contacts: 9.302
572 % of nonnative contacts: 86.667
577 Virtual-chain energies:
579 EVDW= -7.515732E+01 WEIGHT= 1.000000D+00 (SC-SC)
580 EVDW2= 1.332402E+02 WEIGHT= 1.233150D+00 (SC-p)
581 EES= -2.753406E+02 WEIGHT= 8.447600D-01 (p-p)
582 EVDWPP= -3.258228E+01 WEIGHT= 2.317300D-01 (p-p VDW)
583 ESTR= 2.436284E+01 WEIGHT= 1.000000D+00 (stretching)
584 EBE= -7.076361E+01 WEIGHT= 6.295400D-01 (bending)
585 ESC= 1.037466E+02 WEIGHT= 1.055400D-01 (SC local)
586 ETORS= 4.138164E+01 WEIGHT= 1.843160D+00 (torsional)
587 ETORSD= 6.879020E-02 WEIGHT= 1.265710D+00 (double torsional)
588 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
589 ECORR4= -2.009257E+02 WEIGHT= 1.921200D-01 (multi-body)
590 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
591 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
592 EELLO= -2.358324E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
593 ETURN3= 5.073347E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
594 ETURN4= -8.469036E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
595 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
596 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
597 EDIHC= 0.000000E+00 (dihedral angle constraints)
598 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
599 UCONST= 0.000000E+00 (Constraint energy)
600 ETOT= -6.557365E+01 (total)
601 RMS deviation from the reference structure: 17.312
602 % of native contacts: 11.628
603 % of nonnative contacts: 83.871
608 Virtual-chain energies:
610 EVDW= -6.954019E+01 WEIGHT= 1.000000D+00 (SC-SC)
611 EVDW2= 1.297018E+02 WEIGHT= 1.233150D+00 (SC-p)
612 EES= -2.465121E+02 WEIGHT= 8.447600D-01 (p-p)
613 EVDWPP= -3.835460E+01 WEIGHT= 2.317300D-01 (p-p VDW)
614 ESTR= 2.730722E+01 WEIGHT= 1.000000D+00 (stretching)
615 EBE= -6.489665E+01 WEIGHT= 6.295400D-01 (bending)
616 ESC= 7.000650E+01 WEIGHT= 1.055400D-01 (SC local)
617 ETORS= 3.310546E+01 WEIGHT= 1.843160D+00 (torsional)
618 ETORSD= -1.736925E+00 WEIGHT= 1.265710D+00 (double torsional)
619 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
620 ECORR4= -1.761673E+02 WEIGHT= 1.921200D-01 (multi-body)
621 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
622 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
623 EELLO= -2.091112E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
624 ETURN3= 4.194652E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
625 ETURN4= -4.329673E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
626 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
627 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
628 EDIHC= 0.000000E+00 (dihedral angle constraints)
629 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
630 UCONST= 0.000000E+00 (Constraint energy)
631 ETOT= -5.966561E+01 (total)
632 RMS deviation from the reference structure: 15.161
633 % of native contacts: 11.628
634 % of nonnative contacts: 86.486
639 Virtual-chain energies:
641 EVDW= -6.798292E+01 WEIGHT= 1.000000D+00 (SC-SC)
642 EVDW2= 1.529037E+02 WEIGHT= 1.233150D+00 (SC-p)
643 EES= -2.910010E+02 WEIGHT= 8.447600D-01 (p-p)
644 EVDWPP= -5.818312E+01 WEIGHT= 2.317300D-01 (p-p VDW)
645 ESTR= 2.873835E+01 WEIGHT= 1.000000D+00 (stretching)
646 EBE= -6.510312E+01 WEIGHT= 6.295400D-01 (bending)
647 ESC= 9.155967E+01 WEIGHT= 1.055400D-01 (SC local)
648 ETORS= 3.896820E+01 WEIGHT= 1.843160D+00 (torsional)
649 ETORSD= -3.945421E+00 WEIGHT= 1.265710D+00 (double torsional)
650 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
651 ECORR4= -2.108181E+02 WEIGHT= 1.921200D-01 (multi-body)
652 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
653 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
654 EELLO= -2.661377E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
655 ETURN3= 5.193373E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
656 ETURN4= -7.249458E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
657 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
658 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
659 EDIHC= 0.000000E+00 (dihedral angle constraints)
660 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
661 UCONST= 0.000000E+00 (Constraint energy)
662 ETOT= -5.674903E+01 (total)
663 RMS deviation from the reference structure: 12.780
664 % of native contacts: 6.977
665 % of nonnative contacts: 90.909
670 Virtual-chain energies:
672 EVDW= -7.573399E+01 WEIGHT= 1.000000D+00 (SC-SC)
673 EVDW2= 1.378628E+02 WEIGHT= 1.233150D+00 (SC-p)
674 EES= -2.837885E+02 WEIGHT= 8.447600D-01 (p-p)
675 EVDWPP= -4.614900E+01 WEIGHT= 2.317300D-01 (p-p VDW)
676 ESTR= 2.689643E+01 WEIGHT= 1.000000D+00 (stretching)
677 EBE= -7.290963E+01 WEIGHT= 6.295400D-01 (bending)
678 ESC= 8.321503E+01 WEIGHT= 1.055400D-01 (SC local)
679 ETORS= 4.271138E+01 WEIGHT= 1.843160D+00 (torsional)
680 ETORSD= -1.213188E-01 WEIGHT= 1.265710D+00 (double torsional)
681 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
682 ECORR4= -2.035424E+02 WEIGHT= 1.921200D-01 (multi-body)
683 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
684 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
685 EELLO= -2.147140E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
686 ETURN3= 5.362293E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
687 ETURN4= -9.227715E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
688 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
689 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
690 EDIHC= 0.000000E+00 (dihedral angle constraints)
691 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
692 UCONST= 0.000000E+00 (Constraint energy)
693 ETOT= -6.565416E+01 (total)
694 RMS deviation from the reference structure: 15.337
695 % of native contacts: 13.953
696 % of nonnative contacts: 84.615
700 ***** Computation time: 0 hours 0 minutes 12 seconds *****