1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1bdd_eval.inp
5 Output file : 1bdd_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= 1.000000 (SC-SC)
76 WELEC= 0.844760 (p-p electr)
77 WVDWPP= 0.231730 (p-p VDW)
78 WBOND= 1.000000 (stretching)
79 WANG= 0.629540 (bending)
80 WSCLOC= 0.105540 (SC local)
81 WTOR= 1.843160 (torsional)
82 WTORD= 1.265710 (double torsional)
83 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
84 WEL_LOC= 0.373570 (multi-body 3-rd order)
85 WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order)
90 WTURN4= 0.646730 (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= 1.000000 (SC-SC)
101 WSCP= 1.233150 (SC-p)
102 WELEC= 0.844760 (p-p electr)
103 WVDWPP= 0.231730 (p-p VDW)
104 WBOND= 1.000000 (stretching)
105 WANG= 0.629540 (bending)
106 WSCLOC= 0.105540 (SC local)
107 WTOR= 1.843160 (torsional)
108 WTORD= 1.265710 (double torsional)
109 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
110 WEL_LOC= 0.373570 (multi-body 3-rd order)
111 WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order)
116 WTURN4= 0.646730 (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 -6.90133843152500
125 HT 0.000000000000000E+000
126 PDB data will be read from file 1bdd_cut.pdb
128 Backbone and SC coordinates as read from the PDB
129 1 21 D -9.037 1.374 0.684 -9.037 1.374 0.684
130 2 13 GLN -6.150 3.311 -0.830 -8.216 4.218 1.115
131 3 13 GLN -6.983 3.138 -4.533 -9.723 2.679 -5.065
132 4 14 ASN -4.096 5.075 -6.047 -3.933 6.803 -4.537
133 5 9 ALA -1.909 4.093 -3.114 -2.122 4.131 -2.380
134 6 3 PHE -2.476 0.381 -3.593 -3.527 -2.101 -4.773
135 7 8 TYR -1.446 0.335 -7.222 -4.423 0.048 -8.652
136 8 15 GLU 1.576 2.289 -5.964 2.947 3.831 -5.825
137 9 4 ILE 2.937 0.312 -2.977 1.368 0.298 -1.018
138 10 5 LEU 3.001 -2.554 -5.476 1.340 -3.917 -4.666
139 11 17 HIS 6.042 -1.069 -7.149 4.378 -0.733 -9.129
140 12 5 LEU 8.542 0.060 -4.457 7.366 1.162 -2.148
141 13 20 PRO 11.663 -1.319 -6.298 11.482 -0.037 -6.947
142 14 14 ASN 13.843 -1.100 -3.184 14.654 1.278 -3.318
143 15 5 LEU 12.220 -3.773 -0.899 11.439 -1.599 -0.070
144 16 14 ASN 11.123 -7.357 -1.260 12.109 -7.893 0.858
145 17 15 GLU 7.496 -8.222 -1.648 6.626 -8.024 -4.188
146 18 15 GLU 7.436 -10.775 1.140 8.246 -11.649 3.198
147 19 13 GLN 7.289 -8.009 3.731 8.509 -6.842 6.287
148 20 18 ARG 5.626 -5.483 1.468 5.802 -4.425 -2.402
149 21 14 ASN 3.088 -7.920 0.088 2.246 -10.148 -0.891
150 22 10 GLY 2.553 -8.389 3.799 2.553 -8.389 3.799
151 23 3 PHE 0.908 -5.040 4.525 3.059 -3.226 3.181
152 24 4 ILE -1.183 -5.190 1.445 0.232 -4.826 -0.514
153 25 13 GLN -1.794 -8.845 2.026 -0.582 -11.489 3.226
154 26 12 SER -4.146 -7.304 4.498 -4.162 -6.923 5.664
155 27 5 LEU -5.396 -4.722 1.969 -5.088 -3.248 -0.574
156 28 19 LYS -6.884 -7.417 -0.262 -4.632 -7.956 -1.645
157 29 16 ASP -7.787 -9.895 2.475 -7.525 -11.243 3.820
158 30 16 ASP -9.182 -7.070 4.582 -9.526 -7.933 6.274
159 31 20 PRO -9.596 -3.784 2.647 -10.380 -4.704 1.851
160 32 12 SER -10.532 -2.044 5.900 -10.255 -2.680 6.911
161 33 13 GLN -7.350 -0.217 6.936 -7.334 -1.210 10.005
162 34 12 SER -5.527 -0.723 3.637 -6.265 -0.433 2.722
163 35 9 ALA -4.719 2.974 3.703 -5.245 3.510 3.853
164 36 14 ASN -2.954 2.862 7.042 -2.729 1.890 9.423
165 37 5 LEU -0.654 0.038 5.955 -2.438 -2.064 5.937
166 38 5 LEU 0.240 2.128 2.973 -0.779 4.547 1.649
167 39 9 ALA 1.709 4.648 5.372 1.341 4.958 5.971
168 40 15 GLU 3.775 1.896 6.960 3.359 1.167 9.039
169 41 9 ALA 5.165 0.952 3.545 4.756 0.777 2.925
170 42 19 LYS 6.358 4.302 2.250 4.614 4.476 0.569
171 43 19 LYS 8.072 4.365 5.616 6.971 4.867 8.311
172 44 5 LEU 9.756 0.995 5.128 8.946 -1.391 3.595
173 45 14 ASN 10.771 2.299 1.706 10.392 3.082 -0.667
174 46 16 ASP 12.013 5.820 2.403 10.666 7.199 2.349
175 47 9 ALA 14.328 4.186 4.917 14.091 3.787 5.529
176 48 21 D 15.570 7.707 5.614 15.570 7.707 5.614
177 nsup= 46 nstart_sup= 2
227 Boundaries in phi angle sampling:
277 nsup= 46 nstart_sup= 2 nstart_seq= 2
278 NZ_START= 2 NZ_END= 47
280 Contact order: 0.319767441860465
281 Shifting contacts: 2 2
328 Geometry of the virtual chain.
329 Res d Theta Gamma Dsc Alpha Beta
330 D 1 0.000 0.000 0.000 0.000 0.000 0.000
331 GLN 2 3.800 0.000 0.000 2.240 83.877 137.285
332 GLN 3 3.800 101.476 0.000 2.240 155.120 -121.707
333 ASN 4 3.800 101.476 -180.000 1.684 82.734 -67.773
334 ALA 5 3.800 89.885 27.538 0.743 120.783 -69.451
335 PHE 6 3.800 94.000 55.552 2.299 118.022 -19.522
336 TYR 7 3.800 95.324 53.524 2.484 135.940 -141.564
337 GLU 8 3.800 83.843 48.717 2.254 148.452 -4.024
338 ILE 9 3.800 105.923 49.796 1.776 127.418 -97.070
339 LEU 10 3.800 83.256 54.279 1.939 146.604 169.792
340 HIS 11 3.800 90.477 74.743 2.113 132.470 -149.462
341 LEU 12 3.800 109.216 44.506 1.939 161.587 -163.766
342 PRO 13 3.800 94.965 137.220 1.345 97.711 -114.212
343 ASN 14 3.800 92.986 -164.275 1.684 143.427 -132.439
344 LEU 15 3.800 101.706 66.969 1.939 132.566 -140.953
345 ASN 16 3.800 136.255 48.739 1.684 116.830 -106.071
346 GLU 17 3.800 120.757 -103.050 2.254 147.419 -115.812
347 GLU 18 3.800 95.442 -128.124 2.254 113.970 -23.641
348 GLN 19 3.800 90.683 78.256 2.240 158.672 -40.055
349 ARG 20 3.800 95.479 26.917 3.020 115.434 -48.146
350 ASN 21 3.800 94.773 44.989 1.684 137.596 -36.070
351 GLY 22 3.800 79.427 52.688 0.000 0.000 0.000
352 PHE 23 3.800 98.019 70.706 2.299 97.742 -86.908
353 ILE 24 3.800 92.838 42.055 1.776 119.493 -91.487
354 GLN 25 3.800 90.149 40.581 2.240 138.086 -55.534
355 SER 26 3.800 78.670 77.674 1.150 148.569 -62.492
356 LEU 27 3.800 92.671 44.556 1.939 123.258 -35.348
357 LYS 28 3.800 92.143 64.160 2.541 114.825 -103.608
358 ASP 29 3.800 97.618 31.595 1.709 141.936 -31.396
359 ASP 30 3.800 90.104 44.188 1.709 159.160 170.142
360 PRO 31 3.800 113.440 12.176 1.345 107.106 -128.507
361 SER 32 3.800 89.257 -173.525 1.150 101.671 -68.133
362 GLN 33 3.800 104.245 101.098 2.240 131.979 -127.193
363 SER 34 3.800 95.773 11.523 1.150 99.585 -71.961
364 ALA 35 3.800 87.549 131.241 0.743 121.678 -72.755
365 ASN 36 3.800 94.944 57.485 1.684 125.435 -37.673
366 LEU 37 3.800 92.979 52.475 1.939 121.332 -109.635
367 LEU 38 3.800 87.569 52.620 1.939 114.841 -46.690
368 ALA 39 3.800 87.678 63.607 0.743 124.598 -72.408
369 GLU 40 3.800 89.638 52.500 2.254 161.981 -132.404
370 ALA 41 3.800 90.185 53.602 0.743 122.815 -67.567
371 LYS 42 3.800 101.689 51.099 2.541 132.089 -153.524
372 LYS 43 3.800 81.541 51.111 2.541 142.418 -76.175
373 LEU 44 3.800 94.122 53.199 1.939 111.893 -51.952
374 ASN 45 3.800 85.967 47.640 1.684 133.332 -31.438
375 ASP 46 3.800 103.898 45.050 1.709 143.683 -113.815
376 ALA 47 3.800 85.512 54.380 0.743 132.951 82.596
377 D 48 3.800 85.512 -180.000 0.000 0.000 0.000
378 Energy minimization of multiple conformations calculation.
380 ********************************************************************************
385 Virtual-chain energies:
387 EVDW= -3.253208E+01 WEIGHT= 1.000000D+00 (SC-SC)
388 EVDW2= 2.900810E+01 WEIGHT= 1.233150D+00 (SC-p)
389 EES= -2.191232E+01 WEIGHT= 8.447600D-01 (p-p)
390 EVDWPP= -4.008024E+01 WEIGHT= 2.317300D-01 (p-p VDW)
391 ESTR= 2.184913E+01 WEIGHT= 1.000000D+00 (stretching)
392 EBE= -4.252223E+01 WEIGHT= 6.295400D-01 (bending)
393 ESC= 2.264276E+02 WEIGHT= 1.055400D-01 (SC local)
394 ETORS= 1.581575E+01 WEIGHT= 1.843160D+00 (torsional)
395 ETORSD= -2.426477E+00 WEIGHT= 1.265710D+00 (double torsional)
396 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
397 ECORR4= -1.197555E+01 WEIGHT= 1.921200D-01 (multi-body)
398 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
399 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
400 EELLO= 3.253962E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
401 ETURN3= 1.013208E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
402 ETURN4= 1.754744E+01 WEIGHT= 6.467300D-01 (turns, 4th order)
403 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
404 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
405 EDIHC= 0.000000E+00 (dihedral angle constraints)
406 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
407 UCONST= 0.000000E+00 (Constraint energy)
408 ETOT= 5.591859E+01 (total)
409 RMS deviation from the reference structure: 34.215
410 % of native contacts: 0.000
411 % of nonnative contacts: 100.000
416 Virtual-chain energies:
418 EVDW= -3.481515E+01 WEIGHT= 1.000000D+00 (SC-SC)
419 EVDW2= 3.907319E+01 WEIGHT= 1.233150D+00 (SC-p)
420 EES= -3.680870E+01 WEIGHT= 8.447600D-01 (p-p)
421 EVDWPP= -4.807180E+01 WEIGHT= 2.317300D-01 (p-p VDW)
422 ESTR= 2.803081E+01 WEIGHT= 1.000000D+00 (stretching)
423 EBE= -4.480402E+01 WEIGHT= 6.295400D-01 (bending)
424 ESC= 2.605071E+02 WEIGHT= 1.055400D-01 (SC local)
425 ETORS= 1.874298E+01 WEIGHT= 1.843160D+00 (torsional)
426 ETORSD= -7.137877E-01 WEIGHT= 1.265710D+00 (double torsional)
427 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
428 ECORR4= -2.022075E+01 WEIGHT= 1.921200D-01 (multi-body)
429 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
430 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
431 EELLO= 3.171149E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
432 ETURN3= 1.259869E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
433 ETURN4= 1.608069E+01 WEIGHT= 6.467300D-01 (turns, 4th order)
434 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
435 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
436 EDIHC= 0.000000E+00 (dihedral angle constraints)
437 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
438 UCONST= 0.000000E+00 (Constraint energy)
439 ETOT= 6.813580E+01 (total)
440 RMS deviation from the reference structure: 32.388
441 % of native contacts: 2.326
442 % of nonnative contacts: 66.667
447 Virtual-chain energies:
449 EVDW= -3.725585E+01 WEIGHT= 1.000000D+00 (SC-SC)
450 EVDW2= 4.664504E+01 WEIGHT= 1.233150D+00 (SC-p)
451 EES= -6.942854E+01 WEIGHT= 8.447600D-01 (p-p)
452 EVDWPP= -4.350303E+01 WEIGHT= 2.317300D-01 (p-p VDW)
453 ESTR= 2.719945E+01 WEIGHT= 1.000000D+00 (stretching)
454 EBE= -4.447392E+01 WEIGHT= 6.295400D-01 (bending)
455 ESC= 2.263989E+02 WEIGHT= 1.055400D-01 (SC local)
456 ETORS= 1.955516E+01 WEIGHT= 1.843160D+00 (torsional)
457 ETORSD= -3.015047E-01 WEIGHT= 1.265710D+00 (double torsional)
458 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
459 ECORR4= -4.212351E+01 WEIGHT= 1.921200D-01 (multi-body)
460 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
461 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
462 EELLO= 1.823118E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
463 ETURN3= 2.069594E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
464 ETURN4= 8.523562E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
465 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
466 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
467 EDIHC= 0.000000E+00 (dihedral angle constraints)
468 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
469 UCONST= 0.000000E+00 (Constraint energy)
470 ETOT= 4.356167E+01 (total)
471 RMS deviation from the reference structure: 31.083
472 % of native contacts: 6.977
473 % of nonnative contacts: 66.667
478 Virtual-chain energies:
480 EVDW= -4.318520E+01 WEIGHT= 1.000000D+00 (SC-SC)
481 EVDW2= 6.341665E+01 WEIGHT= 1.233150D+00 (SC-p)
482 EES= -9.735016E+01 WEIGHT= 8.447600D-01 (p-p)
483 EVDWPP= -5.162878E+01 WEIGHT= 2.317300D-01 (p-p VDW)
484 ESTR= 2.111781E+01 WEIGHT= 1.000000D+00 (stretching)
485 EBE= -4.973018E+01 WEIGHT= 6.295400D-01 (bending)
486 ESC= 2.095055E+02 WEIGHT= 1.055400D-01 (SC local)
487 ETORS= 2.113701E+01 WEIGHT= 1.843160D+00 (torsional)
488 ETORSD= 3.239435E+00 WEIGHT= 1.265710D+00 (double torsional)
489 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
490 ECORR4= -6.062727E+01 WEIGHT= 1.921200D-01 (multi-body)
491 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
492 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
493 EELLO= 1.996398E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
494 ETURN3= 2.066576E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
495 ETURN4= 6.702662E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
496 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
497 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
498 EDIHC= 0.000000E+00 (dihedral angle constraints)
499 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
500 UCONST= 0.000000E+00 (Constraint energy)
501 ETOT= 2.494041E+01 (total)
502 RMS deviation from the reference structure: 29.913
503 % of native contacts: 6.977
504 % of nonnative contacts: 70.000
509 Virtual-chain energies:
511 EVDW= -4.042124E+01 WEIGHT= 1.000000D+00 (SC-SC)
512 EVDW2= 7.174810E+01 WEIGHT= 1.233150D+00 (SC-p)
513 EES= -1.251031E+02 WEIGHT= 8.447600D-01 (p-p)
514 EVDWPP= -6.888276E+01 WEIGHT= 2.317300D-01 (p-p VDW)
515 ESTR= 2.783351E+01 WEIGHT= 1.000000D+00 (stretching)
516 EBE= -5.118840E+01 WEIGHT= 6.295400D-01 (bending)
517 ESC= 2.596542E+02 WEIGHT= 1.055400D-01 (SC local)
518 ETORS= 3.028344E+01 WEIGHT= 1.843160D+00 (torsional)
519 ETORSD= -7.718723E-02 WEIGHT= 1.265710D+00 (double torsional)
520 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
521 ECORR4= -9.191072E+01 WEIGHT= 1.921200D-01 (multi-body)
522 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
523 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
524 EELLO= 1.113984E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
525 ETURN3= 3.079616E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
526 ETURN4= 2.783046E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
527 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
528 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
529 EDIHC= 0.000000E+00 (dihedral angle constraints)
530 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
531 UCONST= 0.000000E+00 (Constraint energy)
532 ETOT= 3.666005E+01 (total)
533 RMS deviation from the reference structure: 28.263
534 % of native contacts: 6.977
535 % of nonnative contacts: 72.727
540 Virtual-chain energies:
542 EVDW= -4.734951E+01 WEIGHT= 1.000000D+00 (SC-SC)
543 EVDW2= 7.822068E+01 WEIGHT= 1.233150D+00 (SC-p)
544 EES= -1.484954E+02 WEIGHT= 8.447600D-01 (p-p)
545 EVDWPP= -4.907379E+01 WEIGHT= 2.317300D-01 (p-p VDW)
546 ESTR= 2.394986E+01 WEIGHT= 1.000000D+00 (stretching)
547 EBE= -5.030192E+01 WEIGHT= 6.295400D-01 (bending)
548 ESC= 2.388861E+02 WEIGHT= 1.055400D-01 (SC local)
549 ETORS= 3.513130E+01 WEIGHT= 1.843160D+00 (torsional)
550 ETORSD= 3.642654E+00 WEIGHT= 1.265710D+00 (double torsional)
551 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
552 ECORR4= -1.005814E+02 WEIGHT= 1.921200D-01 (multi-body)
553 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
554 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
555 EELLO= 3.373310E+00 WEIGHT= 3.735700D-01 (electrostatic-local)
556 ETURN3= 3.391546E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
557 ETURN4= -2.179298E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
558 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
559 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
560 EDIHC= 0.000000E+00 (dihedral angle constraints)
561 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
562 UCONST= 0.000000E+00 (Constraint energy)
563 ETOT= 2.726966E+01 (total)
564 RMS deviation from the reference structure: 25.819
565 % of native contacts: 4.651
566 % of nonnative contacts: 84.615
571 Virtual-chain energies:
573 EVDW= -4.368868E+01 WEIGHT= 1.000000D+00 (SC-SC)
574 EVDW2= 9.426931E+01 WEIGHT= 1.233150D+00 (SC-p)
575 EES= -1.687458E+02 WEIGHT= 8.447600D-01 (p-p)
576 EVDWPP= -4.399521E+01 WEIGHT= 2.317300D-01 (p-p VDW)
577 ESTR= 2.436284E+01 WEIGHT= 1.000000D+00 (stretching)
578 EBE= -4.668550E+01 WEIGHT= 6.295400D-01 (bending)
579 ESC= 2.349882E+02 WEIGHT= 1.055400D-01 (SC local)
580 ETORS= 3.376076E+01 WEIGHT= 1.843160D+00 (torsional)
581 ETORSD= 1.840087E+00 WEIGHT= 1.265710D+00 (double torsional)
582 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
583 ECORR4= -1.177204E+02 WEIGHT= 1.921200D-01 (multi-body)
584 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
585 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
586 EELLO= 5.928677E+00 WEIGHT= 3.735700D-01 (electrostatic-local)
587 ETURN3= 3.421397E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
588 ETURN4= -2.061792E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
589 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
590 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
591 EDIHC= 0.000000E+00 (dihedral angle constraints)
592 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
593 UCONST= 0.000000E+00 (Constraint energy)
594 ETOT= 3.041838E+01 (total)
595 RMS deviation from the reference structure: 25.241
596 % of native contacts: 9.302
597 % of nonnative contacts: 73.333
602 Virtual-chain energies:
604 EVDW= -4.426654E+01 WEIGHT= 1.000000D+00 (SC-SC)
605 EVDW2= 8.108160E+01 WEIGHT= 1.233150D+00 (SC-p)
606 EES= -1.431627E+02 WEIGHT= 8.447600D-01 (p-p)
607 EVDWPP= -5.979472E+01 WEIGHT= 2.317300D-01 (p-p VDW)
608 ESTR= 2.730722E+01 WEIGHT= 1.000000D+00 (stretching)
609 EBE= -4.686778E+01 WEIGHT= 6.295400D-01 (bending)
610 ESC= 1.710069E+02 WEIGHT= 1.055400D-01 (SC local)
611 ETORS= 3.396003E+01 WEIGHT= 1.843160D+00 (torsional)
612 ETORSD= 6.740311E+00 WEIGHT= 1.265710D+00 (double torsional)
613 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
614 ECORR4= -9.679002E+01 WEIGHT= 1.921200D-01 (multi-body)
615 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
616 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
617 EELLO= -1.223358E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
618 ETURN3= 3.205186E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
619 ETURN4= -2.054576E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
620 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
621 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
622 EDIHC= 0.000000E+00 (dihedral angle constraints)
623 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
624 UCONST= 0.000000E+00 (Constraint energy)
625 ETOT= 2.838204E+01 (total)
626 RMS deviation from the reference structure: 24.310
627 % of native contacts: 9.302
628 % of nonnative contacts: 80.000
633 Virtual-chain energies:
635 EVDW= -4.933891E+01 WEIGHT= 1.000000D+00 (SC-SC)
636 EVDW2= 9.640769E+01 WEIGHT= 1.233150D+00 (SC-p)
637 EES= -1.692719E+02 WEIGHT= 8.447600D-01 (p-p)
638 EVDWPP= -6.911860E+01 WEIGHT= 2.317300D-01 (p-p VDW)
639 ESTR= 2.873835E+01 WEIGHT= 1.000000D+00 (stretching)
640 EBE= -4.192264E+01 WEIGHT= 6.295400D-01 (bending)
641 ESC= 2.154436E+02 WEIGHT= 1.055400D-01 (SC local)
642 ETORS= 3.295169E+01 WEIGHT= 1.843160D+00 (torsional)
643 ETORSD= 2.593444E+00 WEIGHT= 1.265710D+00 (double torsional)
644 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
645 ECORR4= -1.203727E+02 WEIGHT= 1.921200D-01 (multi-body)
646 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
647 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
648 EELLO= 4.115043E+00 WEIGHT= 3.735700D-01 (electrostatic-local)
649 ETURN3= 3.595787E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
650 ETURN4= 2.609833E-01 WEIGHT= 6.467300D-01 (turns, 4th order)
651 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
652 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
653 EDIHC= 0.000000E+00 (dihedral angle constraints)
654 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
655 UCONST= 0.000000E+00 (Constraint energy)
656 ETOT= 2.867451E+01 (total)
657 RMS deviation from the reference structure: 22.054
658 % of native contacts: 6.977
659 % of nonnative contacts: 86.957
664 Virtual-chain energies:
666 EVDW= -5.552595E+01 WEIGHT= 1.000000D+00 (SC-SC)
667 EVDW2= 1.081618E+02 WEIGHT= 1.233150D+00 (SC-p)
668 EES= -2.138562E+02 WEIGHT= 8.447600D-01 (p-p)
669 EVDWPP= -7.179714E+01 WEIGHT= 2.317300D-01 (p-p VDW)
670 ESTR= 2.689643E+01 WEIGHT= 1.000000D+00 (stretching)
671 EBE= -4.894548E+01 WEIGHT= 6.295400D-01 (bending)
672 ESC= 1.918976E+02 WEIGHT= 1.055400D-01 (SC local)
673 ETORS= 3.691038E+01 WEIGHT= 1.843160D+00 (torsional)
674 ETORSD= 4.442311E+00 WEIGHT= 1.265710D+00 (double torsional)
675 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
676 ECORR4= -1.504083E+02 WEIGHT= 1.921200D-01 (multi-body)
677 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
678 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
679 EELLO= -4.376016E+00 WEIGHT= 3.735700D-01 (electrostatic-local)
680 ETURN3= 4.440375E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
681 ETURN4= -9.758673E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
682 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
683 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
684 EDIHC= 0.000000E+00 (dihedral angle constraints)
685 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
686 UCONST= 0.000000E+00 (Constraint energy)
687 ETOT= -3.984037E+00 (total)
688 RMS deviation from the reference structure: 18.458
689 % of native contacts: 9.302
690 % of nonnative contacts: 82.609
694 ***** Computation time: 0 hours 0 minutes 0 seconds *****