1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1bdd_min.inp
5 Output file : 1bdd_min.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 ********************************************************************************
77 Options in energy minimization:
78 ********************************************************************************
79 MaxMin: 2000 MaxFun: 3000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04
81 Energy-term weights (unscaled):
83 WSCC= 1.000000 (SC-SC)
85 WELEC= 0.844760 (p-p electr)
86 WVDWPP= 0.231730 (p-p VDW)
87 WBOND= 1.000000 (stretching)
88 WANG= 0.629540 (bending)
89 WSCLOC= 0.105540 (SC local)
90 WTOR= 1.843160 (torsional)
91 WTORD= 1.265710 (double torsional)
92 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
93 WEL_LOC= 0.373570 (multi-body 3-rd order)
94 WCORR4= 0.192120 (multi-body 4th order)
95 WCORR5= 0.000000 (multi-body 5th order)
96 WCORR6= 0.000000 (multi-body 6th order)
97 WSCCOR= 0.000000 (back-scloc correlation)
98 WTURN3= 1.403230 (turns, 3rd order)
99 WTURN4= 0.646730 (turns, 4th order)
100 WTURN6= 0.000000 (turns, 6th order)
102 Hydrogen-bonding correlation between contact pairs of peptide groups
104 Scaling factor of 1,4 SC-p interactions: 0.400
105 General scaling factor of SC-p interactions: 1.000
107 Energy-term weights (scaled):
109 WSCC= 1.000000 (SC-SC)
110 WSCP= 1.233150 (SC-p)
111 WELEC= 0.844760 (p-p electr)
112 WVDWPP= 0.231730 (p-p VDW)
113 WBOND= 1.000000 (stretching)
114 WANG= 0.629540 (bending)
115 WSCLOC= 0.105540 (SC local)
116 WTOR= 1.843160 (torsional)
117 WTORD= 1.265710 (double torsional)
118 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
119 WEL_LOC= 0.373570 (multi-body 3-rd order)
120 WCORR4= 0.192120 (multi-body 4th order)
121 WCORR5= 0.000000 (multi-body 5th order)
122 WCORR6= 0.000000 (multi-body 6th order)
123 WSCCOR= 0.000000 (back-scloc correlatkion)
124 WTURN3= 1.403230 (turns, 3rd order)
125 WTURN4= 0.646730 (turns, 4th order)
126 WTURN6= 0.000000 (turns, 6th order)
127 Reference temperature for weights calculation: 300.000000000000
128 Parameters of the SS-bond potential:
129 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
130 11.0000000000000 AKCT 12.0000000000000
131 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
133 EBR -5.50000000000000 SS_DEPTH -6.90133843152500
134 HT 0.000000000000000E+000
135 PDB data will be read from file 1bdd_cut.pdb
137 Backbone and SC coordinates as read from the PDB
138 1 21 D -9.037 1.374 0.684 -9.037 1.374 0.684
139 2 13 GLN -6.150 3.311 -0.830 -8.216 4.218 1.115
140 3 13 GLN -6.983 3.138 -4.533 -9.723 2.679 -5.065
141 4 14 ASN -4.096 5.075 -6.047 -3.933 6.803 -4.537
142 5 9 ALA -1.909 4.093 -3.114 -2.122 4.131 -2.380
143 6 3 PHE -2.476 0.381 -3.593 -3.527 -2.101 -4.773
144 7 8 TYR -1.446 0.335 -7.222 -4.423 0.048 -8.652
145 8 15 GLU 1.576 2.289 -5.964 2.947 3.831 -5.825
146 9 4 ILE 2.937 0.312 -2.977 1.368 0.298 -1.018
147 10 5 LEU 3.001 -2.554 -5.476 1.340 -3.917 -4.666
148 11 17 HIS 6.042 -1.069 -7.149 4.378 -0.733 -9.129
149 12 5 LEU 8.542 0.060 -4.457 7.366 1.162 -2.148
150 13 20 PRO 11.663 -1.319 -6.298 11.482 -0.037 -6.947
151 14 14 ASN 13.843 -1.100 -3.184 14.654 1.278 -3.318
152 15 5 LEU 12.220 -3.773 -0.899 11.439 -1.599 -0.070
153 16 14 ASN 11.123 -7.357 -1.260 12.109 -7.893 0.858
154 17 15 GLU 7.496 -8.222 -1.648 6.626 -8.024 -4.188
155 18 15 GLU 7.436 -10.775 1.140 8.246 -11.649 3.198
156 19 13 GLN 7.289 -8.009 3.731 8.509 -6.842 6.287
157 20 18 ARG 5.626 -5.483 1.468 5.802 -4.425 -2.402
158 21 14 ASN 3.088 -7.920 0.088 2.246 -10.148 -0.891
159 22 10 GLY 2.553 -8.389 3.799 2.553 -8.389 3.799
160 23 3 PHE 0.908 -5.040 4.525 3.059 -3.226 3.181
161 24 4 ILE -1.183 -5.190 1.445 0.232 -4.826 -0.514
162 25 13 GLN -1.794 -8.845 2.026 -0.582 -11.489 3.226
163 26 12 SER -4.146 -7.304 4.498 -4.162 -6.923 5.664
164 27 5 LEU -5.396 -4.722 1.969 -5.088 -3.248 -0.574
165 28 19 LYS -6.884 -7.417 -0.262 -4.632 -7.956 -1.645
166 29 16 ASP -7.787 -9.895 2.475 -7.525 -11.243 3.820
167 30 16 ASP -9.182 -7.070 4.582 -9.526 -7.933 6.274
168 31 20 PRO -9.596 -3.784 2.647 -10.380 -4.704 1.851
169 32 12 SER -10.532 -2.044 5.900 -10.255 -2.680 6.911
170 33 13 GLN -7.350 -0.217 6.936 -7.334 -1.210 10.005
171 34 12 SER -5.527 -0.723 3.637 -6.265 -0.433 2.722
172 35 9 ALA -4.719 2.974 3.703 -5.245 3.510 3.853
173 36 14 ASN -2.954 2.862 7.042 -2.729 1.890 9.423
174 37 5 LEU -0.654 0.038 5.955 -2.438 -2.064 5.937
175 38 5 LEU 0.240 2.128 2.973 -0.779 4.547 1.649
176 39 9 ALA 1.709 4.648 5.372 1.341 4.958 5.971
177 40 15 GLU 3.775 1.896 6.960 3.359 1.167 9.039
178 41 9 ALA 5.165 0.952 3.545 4.756 0.777 2.925
179 42 19 LYS 6.358 4.302 2.250 4.614 4.476 0.569
180 43 19 LYS 8.072 4.365 5.616 6.971 4.867 8.311
181 44 5 LEU 9.756 0.995 5.128 8.946 -1.391 3.595
182 45 14 ASN 10.771 2.299 1.706 10.392 3.082 -0.667
183 46 16 ASP 12.013 5.820 2.403 10.666 7.199 2.349
184 47 9 ALA 14.328 4.186 4.917 14.091 3.787 5.529
185 48 21 D 15.570 7.707 5.614 15.570 7.707 5.614
186 nsup= 46 nstart_sup= 2
236 Boundaries in phi angle sampling:
286 nsup= 46 nstart_sup= 2 nstart_seq= 2
287 NZ_START= 2 NZ_END= 47
289 Contact order: 0.319767441860465
290 Shifting contacts: 2 2
337 Geometry of the virtual chain.
338 Res d Theta Gamma Dsc Alpha Beta
339 D 1 0.000 0.000 0.000 0.000 0.000 0.000
340 GLN 2 3.800 0.000 0.000 2.240 83.877 137.285
341 GLN 3 3.800 101.476 0.000 2.240 155.120 -121.707
342 ASN 4 3.800 101.476 -180.000 1.684 82.734 -67.773
343 ALA 5 3.800 89.885 27.538 0.743 120.783 -69.451
344 PHE 6 3.800 94.000 55.552 2.299 118.022 -19.522
345 TYR 7 3.800 95.324 53.524 2.484 135.940 -141.564
346 GLU 8 3.800 83.843 48.717 2.254 148.452 -4.024
347 ILE 9 3.800 105.923 49.796 1.776 127.418 -97.070
348 LEU 10 3.800 83.256 54.279 1.939 146.604 169.792
349 HIS 11 3.800 90.477 74.743 2.113 132.470 -149.462
350 LEU 12 3.800 109.216 44.506 1.939 161.587 -163.766
351 PRO 13 3.800 94.965 137.220 1.345 97.711 -114.212
352 ASN 14 3.800 92.986 -164.275 1.684 143.427 -132.439
353 LEU 15 3.800 101.706 66.969 1.939 132.566 -140.953
354 ASN 16 3.800 136.255 48.739 1.684 116.830 -106.071
355 GLU 17 3.800 120.757 -103.050 2.254 147.419 -115.812
356 GLU 18 3.800 95.442 -128.124 2.254 113.970 -23.641
357 GLN 19 3.800 90.683 78.256 2.240 158.672 -40.055
358 ARG 20 3.800 95.479 26.917 3.020 115.434 -48.146
359 ASN 21 3.800 94.773 44.989 1.684 137.596 -36.070
360 GLY 22 3.800 79.427 52.688 0.000 0.000 0.000
361 PHE 23 3.800 98.019 70.706 2.299 97.742 -86.908
362 ILE 24 3.800 92.838 42.055 1.776 119.493 -91.487
363 GLN 25 3.800 90.149 40.581 2.240 138.086 -55.534
364 SER 26 3.800 78.670 77.674 1.150 148.569 -62.492
365 LEU 27 3.800 92.671 44.556 1.939 123.258 -35.348
366 LYS 28 3.800 92.143 64.160 2.541 114.825 -103.608
367 ASP 29 3.800 97.618 31.595 1.709 141.936 -31.396
368 ASP 30 3.800 90.104 44.188 1.709 159.160 170.142
369 PRO 31 3.800 113.440 12.176 1.345 107.106 -128.507
370 SER 32 3.800 89.257 -173.525 1.150 101.671 -68.133
371 GLN 33 3.800 104.245 101.098 2.240 131.979 -127.193
372 SER 34 3.800 95.773 11.523 1.150 99.585 -71.961
373 ALA 35 3.800 87.549 131.241 0.743 121.678 -72.755
374 ASN 36 3.800 94.944 57.485 1.684 125.435 -37.673
375 LEU 37 3.800 92.979 52.475 1.939 121.332 -109.635
376 LEU 38 3.800 87.569 52.620 1.939 114.841 -46.690
377 ALA 39 3.800 87.678 63.607 0.743 124.598 -72.408
378 GLU 40 3.800 89.638 52.500 2.254 161.981 -132.404
379 ALA 41 3.800 90.185 53.602 0.743 122.815 -67.567
380 LYS 42 3.800 101.689 51.099 2.541 132.089 -153.524
381 LYS 43 3.800 81.541 51.111 2.541 142.418 -76.175
382 LEU 44 3.800 94.122 53.199 1.939 111.893 -51.952
383 ASN 45 3.800 85.967 47.640 1.684 133.332 -31.438
384 ASP 46 3.800 103.898 45.050 1.709 143.683 -113.815
385 ALA 47 3.800 85.512 54.380 0.743 132.951 82.596
386 D 48 3.800 85.512 -180.000 0.000 0.000 0.000
389 ********************************************************************************
390 Processor 0: end reading molecular data.
391 ********************************************************************************
394 Energy minimization of multiple conformations calculation.
396 Conformations will be energy-minimized.
397 ********************************************************************************
399 Conformation # 1 read
400 Conformation # 2 read
401 Conformation # 3 read
404 Conformation # 1 sumsl return code 4
406 Virtual-chain energies:
408 EVDW= -5.200020E+01 WEIGHT= 1.000000D+00 (SC-SC)
409 EVDW2= 5.382812E+01 WEIGHT= 1.233150D+00 (SC-p)
410 EES= -9.051640E+01 WEIGHT= 8.447600D-01 (p-p)
411 EVDWPP= -3.933489E+01 WEIGHT= 2.317300D-01 (p-p VDW)
412 ESTR= 2.719945E+01 WEIGHT= 1.000000D+00 (stretching)
413 EBE= -5.617561E+01 WEIGHT= 6.295400D-01 (bending)
414 ESC= 6.616652E+01 WEIGHT= 1.055400D-01 (SC local)
415 ETORS= 1.278487E+01 WEIGHT= 1.843160D+00 (torsional)
416 ETORSD= -2.982522E+00 WEIGHT= 1.265710D+00 (double torsional)
417 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
418 ECORR4= -6.034089E+01 WEIGHT= 1.921200D-01 (multi-body)
419 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
420 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
421 EELLO= 2.980379E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
422 ETURN3= 2.279056E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
423 ETURN4= 1.256796E+01 WEIGHT= 6.467300D-01 (turns, 4th order)
424 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
425 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
426 EDIHC= 0.000000E+00 (dihedral angle constraints)
427 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
428 UCONST= 0.000000E+00 (Constraint energy)
429 ETOT= -1.294475E+01 (total)
430 RMS deviation from the reference structure: 20.503
431 % of native contacts: 4.651
432 % of nonnative contacts: 81.818
434 Conformation # 2 read
437 Conformation # 2 sumsl return code 4
439 Virtual-chain energies:
441 EVDW= -4.709865E+01 WEIGHT= 1.000000D+00 (SC-SC)
442 EVDW2= 5.067107E+01 WEIGHT= 1.233150D+00 (SC-p)
443 EES= -8.183840E+01 WEIGHT= 8.447600D-01 (p-p)
444 EVDWPP= -4.739622E+01 WEIGHT= 2.317300D-01 (p-p VDW)
445 ESTR= 2.111781E+01 WEIGHT= 1.000000D+00 (stretching)
446 EBE= -6.036566E+01 WEIGHT= 6.295400D-01 (bending)
447 ESC= 6.450288E+01 WEIGHT= 1.055400D-01 (SC local)
448 ETORS= 1.740473E+01 WEIGHT= 1.843160D+00 (torsional)
449 ETORSD= -3.803420E+00 WEIGHT= 1.265710D+00 (double torsional)
450 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
451 ECORR4= -5.093517E+01 WEIGHT= 1.921200D-01 (multi-body)
452 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
453 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
454 EELLO= 2.100369E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
455 ETURN3= 2.460787E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
456 ETURN4= 5.949763E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
457 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
458 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
459 EDIHC= 0.000000E+00 (dihedral angle constraints)
460 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
461 UCONST= 0.000000E+00 (Constraint energy)
462 ETOT= -1.110295E+01 (total)
463 RMS deviation from the reference structure: 24.044
464 % of native contacts: 4.651
465 % of nonnative contacts: 80.000
467 Conformation # 3 read
470 Conformation # 3 sumsl return code 4
472 Virtual-chain energies:
474 EVDW= -5.034909E+01 WEIGHT= 1.000000D+00 (SC-SC)
475 EVDW2= 6.039621E+01 WEIGHT= 1.233150D+00 (SC-p)
476 EES= -1.043641E+02 WEIGHT= 8.447600D-01 (p-p)
477 EVDWPP= -4.012926E+01 WEIGHT= 2.317300D-01 (p-p VDW)
478 ESTR= 2.783351E+01 WEIGHT= 1.000000D+00 (stretching)
479 EBE= -6.247051E+01 WEIGHT= 6.295400D-01 (bending)
480 ESC= 7.838515E+01 WEIGHT= 1.055400D-01 (SC local)
481 ETORS= 1.601340E+01 WEIGHT= 1.843160D+00 (torsional)
482 ETORSD= -1.730831E+00 WEIGHT= 1.265710D+00 (double torsional)
483 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
484 ECORR4= -6.528590E+01 WEIGHT= 1.921200D-01 (multi-body)
485 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
486 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
487 EELLO= 1.825626E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
488 ETURN3= 2.653023E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
489 ETURN4= 8.924281E-01 WEIGHT= 6.467300D-01 (turns, 4th order)
490 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
491 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
492 EDIHC= 0.000000E+00 (dihedral angle constraints)
493 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
494 UCONST= 0.000000E+00 (Constraint energy)
495 ETOT= -1.714771E+01 (total)
496 RMS deviation from the reference structure: 21.448
497 % of native contacts: 4.651
498 % of nonnative contacts: 84.615
500 Conformation # 4 read
503 Conformation # 4 sumsl return code 4
505 Virtual-chain energies:
507 EVDW= -6.051707E+01 WEIGHT= 1.000000D+00 (SC-SC)
508 EVDW2= 9.170494E+01 WEIGHT= 1.233150D+00 (SC-p)
509 EES= -1.774109E+02 WEIGHT= 8.447600D-01 (p-p)
510 EVDWPP= -5.258324E+01 WEIGHT= 2.317300D-01 (p-p VDW)
511 ESTR= 2.394986E+01 WEIGHT= 1.000000D+00 (stretching)
512 EBE= -6.996552E+01 WEIGHT= 6.295400D-01 (bending)
513 ESC= 6.225026E+01 WEIGHT= 1.055400D-01 (SC local)
514 ETORS= 2.963424E+01 WEIGHT= 1.843160D+00 (torsional)
515 ETORSD= 7.059767E-01 WEIGHT= 1.265710D+00 (double torsional)
516 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
517 ECORR4= -1.229442E+02 WEIGHT= 1.921200D-01 (multi-body)
518 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
519 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
520 EELLO= 4.113012E+00 WEIGHT= 3.735700D-01 (electrostatic-local)
521 ETURN3= 3.705125E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
522 ETURN4= -1.518936E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
523 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
524 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
525 EDIHC= 0.000000E+00 (dihedral angle constraints)
526 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
527 UCONST= 0.000000E+00 (Constraint energy)
528 ETOT= -3.857249E+01 (total)
529 RMS deviation from the reference structure: 23.989
530 % of native contacts: 13.953
531 % of nonnative contacts: 66.667
533 Conformation # 5 read
536 Conformation # 6 sumsl return code 4
538 Virtual-chain energies:
540 EVDW= -6.706387E+01 WEIGHT= 1.000000D+00 (SC-SC)
541 EVDW2= 1.115173E+02 WEIGHT= 1.233150D+00 (SC-p)
542 EES= -2.232404E+02 WEIGHT= 8.447600D-01 (p-p)
543 EVDWPP= -4.866624E+01 WEIGHT= 2.317300D-01 (p-p VDW)
544 ESTR= 2.436284E+01 WEIGHT= 1.000000D+00 (stretching)
545 EBE= -6.845930E+01 WEIGHT= 6.295400D-01 (bending)
546 ESC= 5.567890E+01 WEIGHT= 1.055400D-01 (SC local)
547 ETORS= 3.517857E+01 WEIGHT= 1.843160D+00 (torsional)
548 ETORSD= 2.530889E+00 WEIGHT= 1.265710D+00 (double torsional)
549 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
550 ECORR4= -1.533736E+02 WEIGHT= 1.921200D-01 (multi-body)
551 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
552 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
553 EELLO= 3.847153E-01 WEIGHT= 3.735700D-01 (electrostatic-local)
554 ETURN3= 4.513962E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
555 ETURN4= -6.027827E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
556 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
557 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
558 EDIHC= 0.000000E+00 (dihedral angle constraints)
559 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
560 UCONST= 0.000000E+00 (Constraint energy)
561 ETOT= -4.410338E+01 (total)
562 RMS deviation from the reference structure: 12.775
563 % of native contacts: 11.628
564 % of nonnative contacts: 82.759
566 Conformation # 7 read
569 Conformation # 5 sumsl return code 4
571 Virtual-chain energies:
573 EVDW= -7.323949E+01 WEIGHT= 1.000000D+00 (SC-SC)
574 EVDW2= 1.064672E+02 WEIGHT= 1.233150D+00 (SC-p)
575 EES= -1.951396E+02 WEIGHT= 8.447600D-01 (p-p)
576 EVDWPP= -6.504940E+01 WEIGHT= 2.317300D-01 (p-p VDW)
577 ESTR= 2.730722E+01 WEIGHT= 1.000000D+00 (stretching)
578 EBE= -6.622381E+01 WEIGHT= 6.295400D-01 (bending)
579 ESC= 6.377009E+01 WEIGHT= 1.055400D-01 (SC local)
580 ETORS= 3.149517E+01 WEIGHT= 1.843160D+00 (torsional)
581 ETORSD= -1.958740E-02 WEIGHT= 1.265710D+00 (double torsional)
582 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
583 ECORR4= -1.354743E+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= -2.969743E+00 WEIGHT= 3.735700D-01 (electrostatic-local)
587 ETURN3= 3.991640E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
588 ETURN4= -3.701896E-01 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= -4.286100E+01 (total)
595 RMS deviation from the reference structure: 16.609
596 % of native contacts: 6.977
597 % of nonnative contacts: 91.892
599 Conformation # 6 read
602 Conformation # 8 sumsl return code 4
604 Virtual-chain energies:
606 EVDW= -6.179422E+01 WEIGHT= 1.000000D+00 (SC-SC)
607 EVDW2= 1.072542E+02 WEIGHT= 1.233150D+00 (SC-p)
608 EES= -2.172140E+02 WEIGHT= 8.447600D-01 (p-p)
609 EVDWPP= -3.952552E+01 WEIGHT= 2.317300D-01 (p-p VDW)
610 ESTR= 2.873835E+01 WEIGHT= 1.000000D+00 (stretching)
611 EBE= -6.842443E+01 WEIGHT= 6.295400D-01 (bending)
612 ESC= 6.066715E+01 WEIGHT= 1.055400D-01 (SC local)
613 ETORS= 3.177008E+01 WEIGHT= 1.843160D+00 (torsional)
614 ETORSD= 9.034592E-01 WEIGHT= 1.265710D+00 (double torsional)
615 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
616 ECORR4= -1.519665E+02 WEIGHT= 1.921200D-01 (multi-body)
617 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
618 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
619 EELLO= 2.140252E+00 WEIGHT= 3.735700D-01 (electrostatic-local)
620 ETURN3= 4.214706E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
621 ETURN4= -4.050481E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
622 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
623 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
624 EDIHC= 0.000000E+00 (dihedral angle constraints)
625 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
626 UCONST= 0.000000E+00 (Constraint energy)
627 ETOT= -4.229439E+01 (total)
628 RMS deviation from the reference structure: 17.793
629 % of native contacts: 9.302
630 % of nonnative contacts: 84.615
632 Conformation # 9 read
635 Conformation # 9 sumsl return code 4
637 Virtual-chain energies:
639 EVDW= -6.949774E+01 WEIGHT= 1.000000D+00 (SC-SC)
640 EVDW2= 1.546383E+02 WEIGHT= 1.233150D+00 (SC-p)
641 EES= -2.962907E+02 WEIGHT= 8.447600D-01 (p-p)
642 EVDWPP= -5.276828E+01 WEIGHT= 2.317300D-01 (p-p VDW)
643 ESTR= 2.689643E+01 WEIGHT= 1.000000D+00 (stretching)
644 EBE= -6.366493E+01 WEIGHT= 6.295400D-01 (bending)
645 ESC= 8.398022E+01 WEIGHT= 1.055400D-01 (SC local)
646 ETORS= 3.837517E+01 WEIGHT= 1.843160D+00 (torsional)
647 ETORSD= -4.156992E+00 WEIGHT= 1.265710D+00 (double torsional)
648 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
649 ECORR4= -2.152127E+02 WEIGHT= 1.921200D-01 (multi-body)
650 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
651 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
652 EELLO= -2.648898E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
653 ETURN3= 5.197163E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
654 ETURN4= -6.919512E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
655 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
656 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
657 EDIHC= 0.000000E+00 (dihedral angle constraints)
658 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
659 UCONST= 0.000000E+00 (Constraint energy)
660 ETOT= -6.296703E+01 (total)
661 RMS deviation from the reference structure: 16.159
662 % of native contacts: 6.977
663 % of nonnative contacts: 91.892
667 Conformation # 7 sumsl return code 4
669 Virtual-chain energies:
671 EVDW= -7.408088E+01 WEIGHT= 1.000000D+00 (SC-SC)
672 EVDW2= 1.401190E+02 WEIGHT= 1.233150D+00 (SC-p)
673 EES= -2.817248E+02 WEIGHT= 8.447600D-01 (p-p)
674 EVDWPP= -2.331942E+01 WEIGHT= 2.317300D-01 (p-p VDW)
675 ESTR= 2.689643E+01 WEIGHT= 1.000000D+00 (stretching)
676 EBE= -7.043307E+01 WEIGHT= 6.295400D-01 (bending)
677 ESC= 8.409414E+01 WEIGHT= 1.055400D-01 (SC local)
678 ETORS= 3.923238E+01 WEIGHT= 1.843160D+00 (torsional)
679 ETORSD= 2.003876E+00 WEIGHT= 1.265710D+00 (double torsional)
680 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
681 ECORR4= -2.089939E+02 WEIGHT= 1.921200D-01 (multi-body)
682 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
683 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
684 EELLO= -3.284257E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
685 ETURN3= 4.762617E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
686 ETURN4= -4.331165E+00 WEIGHT= 6.467300D-01 (turns, 4th order)
687 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
688 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
689 EDIHC= 0.000000E+00 (dihedral angle constraints)
690 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
691 UCONST= 0.000000E+00 (Constraint energy)
692 ETOT= -6.679917E+01 (total)
693 RMS deviation from the reference structure: 17.050
694 % of native contacts: 6.977
695 % of nonnative contacts: 89.286
699 Conformation # 10 sumsl return code 4
701 Virtual-chain energies:
703 EVDW= -7.463711E+01 WEIGHT= 1.000000D+00 (SC-SC)
704 EVDW2= 1.443611E+02 WEIGHT= 1.233150D+00 (SC-p)
705 EES= -2.950478E+02 WEIGHT= 8.447600D-01 (p-p)
706 EVDWPP= -4.307326E+01 WEIGHT= 2.317300D-01 (p-p VDW)
707 ESTR= 2.689643E+01 WEIGHT= 1.000000D+00 (stretching)
708 EBE= -7.330197E+01 WEIGHT= 6.295400D-01 (bending)
709 ESC= 8.895181E+01 WEIGHT= 1.055400D-01 (SC local)
710 ETORS= 4.337141E+01 WEIGHT= 1.843160D+00 (torsional)
711 ETORSD= -1.358943E+00 WEIGHT= 1.265710D+00 (double torsional)
712 EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
713 ECORR4= -2.130080E+02 WEIGHT= 1.921200D-01 (multi-body)
714 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
715 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
716 EELLO= -2.100642E+01 WEIGHT= 3.735700D-01 (electrostatic-local)
717 ETURN3= 5.511070E+01 WEIGHT= 1.403230D+00 (turns, 3rd order)
718 ETURN4= -1.010069E+01 WEIGHT= 6.467300D-01 (turns, 4th order)
719 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
720 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
721 EDIHC= 0.000000E+00 (dihedral angle constraints)
722 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
723 UCONST= 0.000000E+00 (Constraint energy)
724 ETOT= -6.545580E+01 (total)
725 RMS deviation from the reference structure: 15.712
726 % of native contacts: 11.628
727 % of nonnative contacts: 87.500
729 CG processor 0 is finishing work.
730 Total wall clock time 3.62500000000000 sec