1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : IGD_3P7_iter81_1_i1.inp
5 Output file : IGD_3P7_iter81_1_i1.out_GB000
7 Sidechain potential file : ../../PARAM/sc_GB_opt.3P7_iter81_1r
8 SCp potential file : ../../PARAM/scp.parm
9 Electrostatic potential file : ../../PARAM/electr_631Gdp.parm
10 Cumulant coefficient file : ../../PARAM/fourier_opt.parm.1igd_hc_iter3_3
11 Torsional parameter file : ../../PARAM/torsion_631Gdp.parm
12 Double torsional parameter file : ../../PARAM/torsion_double_631Gdp.parm
13 Bending parameter file : ../../PARAM/thetaml.5parm
14 Rotamer parameter file : ../../PARAM/scgauss.parm
15 Threading database : ../../PARAM/patterns.cart
16 --------------------------------------------------------------------------------
17 ### LAST MODIFIED 7/31/03 10:23PM by czarek
18 ++++ Compile info ++++
19 Version 2.0 build 1561
20 compiled Tue Aug 26 17:31:07 2003
21 compiled by czarek@scheraga2
23 OS release: 2.4.20-18.7smp
24 OS version: #1 SMP Thu May 29 07:49:23 EDT 2003
26 INSTALL_DIR = /usr/local/mpich-1.2.0
27 FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc
28 OPT = -O3 -ip -w -pc64 -tpp6
29 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
30 FFLAGS1 = -c -tpp6 -w -g -d2 -CA -CB -I$(INSTAL...
31 FFLAGS2 = -c -tpp6 -w -O0 -I$(INSTALL_DIR)/incl...
32 FFLAGSE = -c -tpp6 -w -O3 -ipo -ipo_obj -pc64 -...
33 BIN = ${HOME}/UNRES/NEW/bin/unres_ifc6.exe
34 LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpic...
35 CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI
38 objectCSA = unres_CSA.o arcos.o cartprint.o cha...
39 ++++ End of compile info ++++
42 Potential is GB , exponents are 6 12
43 Random seed: -540861. -540861
44 MPI: node= 0 iseed(4)= 0 0 -8
46 ran_num 0.987806599567128
52 Time limit (min): 60.0
54 ********************************************************************************
55 Options in energy minimization:
56 ********************************************************************************
57 MaxMin: 2000 MaxFun: 5000 TolF: 1.00000E-02 RTolF: 1.00000E-04
58 Weights of energy terms:
59 Wsc: 1.000 Wscp: 2.851 Welec: 0.363 Wel_loc 1.721 Wstrain: 1.000
61 Wtor: 3.000 Wtor_d: 2.899 Wang: 3.952 Wscloc: 0.152 Wcorr: 1.914
63 Wcorr5: 0.000 Wcorr6: 0.000 Wturn3: 2.998 Wturn4: 0.592 Wturn6: 0.000
66 Hydrogen-bonding correlation between contact pairs of peptide groups
68 Scaling factor of 1,4 SC-p interactions: 0.400
69 General scaling factor of SC-p interactions: 1.000
71 Boundaries in phi angle sampling:
135 NZ_START= 2 NZ_END= 62
137 Initial geometry will be read in.
139 Geometry of the virtual chain.
140 Res Theta Phi Dsc Alpha Omega
141 D 1 0.000 0.000 0.000 0.000 0.000
142 MET 2 0.000 0.000 2.142 136.090 -75.802
143 THR 3 91.569 0.000 1.393 132.930 -91.389
144 PRO 4 123.944 60.832 1.345 102.429 -71.714
145 ALA 5 116.872 -82.693 0.743 145.713 -94.223
146 VAL 6 128.529 -130.037 1.410 144.292 -82.815
147 THR 7 128.811 -123.702 1.393 130.639 -58.281
148 THR 8 124.030 -160.424 1.393 146.763 -96.300
149 TYR 9 128.202 -149.616 2.484 152.355 170.873
150 LYS 10 125.658 -158.394 2.541 136.581 41.395
151 LEU 11 116.666 -134.422 1.939 164.725 -15.646
152 VAL 12 120.679 3.772 1.410 165.426 -78.992
153 ILE 13 123.221 -143.296 1.776 166.378 -91.565
154 ASN 14 125.949 -153.613 1.684 164.135 -35.489
155 GLY 15 101.420 -164.111 0.000 159.910 150.443
156 LYS 16 98.100 -64.491 2.541 113.157 73.908
157 THR 17 93.788 -16.500 1.393 142.438 -88.201
158 LEU 18 118.754 91.705 1.939 163.354 -168.442
159 LYS 19 125.895 -140.887 2.541 147.570 -114.396
160 GLY 20 131.022 -171.765 0.000 106.555 -124.739
161 GLU 21 127.865 -95.352 2.254 143.983 16.399
162 THR 22 124.854 -25.246 1.393 136.553 -28.848
163 THR 23 127.685 -142.811 1.393 139.731 -105.830
164 THR 24 124.752 -160.471 1.393 162.252 167.869
165 LYS 25 130.466 -173.461 2.541 167.075 130.204
166 ALA 26 119.326 -131.051 0.743 129.819 -77.161
167 VAL 27 91.484 -110.707 1.410 144.054 -78.213
168 ASP 28 91.889 41.867 1.709 139.155 -147.708
169 ALA 29 91.300 42.766 0.743 127.354 -75.627
170 GLU 30 91.234 52.494 2.254 109.339 -52.633
171 THR 31 92.746 45.009 1.393 143.803 -75.076
172 ALA 32 94.193 32.583 0.743 127.358 -76.880
173 GLU 33 91.302 45.001 2.254 150.545 -134.111
174 LYS 34 91.682 48.853 2.541 145.806 -138.061
175 ALA 35 92.069 41.082 0.743 127.860 -75.790
176 PHE 36 90.969 39.780 2.299 133.922 -97.100
177 LYS 37 92.124 57.133 2.541 113.125 99.553
178 GLN 38 91.657 48.352 2.240 124.063 -101.263
179 TYR 39 91.933 51.930 2.484 119.257 -80.967
180 ALA 40 93.260 54.934 0.743 126.117 -74.569
181 ASN 41 91.455 110.775 1.684 131.423 -153.989
182 ASP 42 94.800 50.671 1.709 158.364 -7.927
183 ASN 43 91.744 115.313 1.684 159.051 -39.400
184 GLY 44 91.713 -36.864 0.000 143.389 71.645
185 VAL 45 93.446 -55.476 1.410 103.527 -66.623
186 ASP 46 123.951 15.693 1.709 94.122 -67.926
187 GLY 47 112.312 -99.075 0.000 0.000 0.000
188 VAL 48 95.616 -73.258 1.410 174.259 -38.592
189 TRP 49 128.261 40.978 2.605 157.688 63.643
190 THR 50 126.190 -159.235 1.393 137.212 -96.557
191 TYR 51 124.175 -162.985 2.484 155.769 -172.455
192 ASP 52 132.922 -139.802 1.709 156.221 -4.338
193 ASP 53 93.748 -159.122 1.709 148.441 -11.757
194 ALA 54 108.193 2.196 0.743 130.197 -76.647
195 THR 55 91.947 -67.545 1.393 112.724 -125.386
196 LYS 56 94.883 -23.132 2.541 121.493 95.772
197 THR 57 92.524 109.143 1.393 168.785 -50.540
198 PHE 58 114.000 6.486 2.299 168.806 -178.332
199 THR 59 126.697 -154.351 1.393 176.502 -68.430
200 VAL 60 129.886 -171.889 1.410 163.817 -139.582
201 THR 61 124.420 -125.729 1.393 148.139 101.323
202 GLU 62 128.108 -157.169 2.254 138.362 -154.533
203 D 63 118.564 -109.546 0.000 0.000 0.000
204 Energy evaluation or minimization calculation.
206 Conformations will be energy-minimized.
207 ********************************************************************************
210 Virtual-chain energies:
212 EVDW= -3.209295E+02 WEIGHT= 1.000000D+00 (SC-SC)
213 EVDW2= 2.646978E+02 WEIGHT= 2.851110D+00 (SC-p)
214 EES= -4.623885E+02 WEIGHT= 3.628100D-01 (p-p)
215 EBE= -1.050159E+02 WEIGHT= 3.951520D+00 (bending)
216 ESC= 1.161173E+02 WEIGHT= 1.524400D-01 (SC local)
217 ETORS= 5.734012E+01 WEIGHT= 3.000080D+00 (torsional)
218 ETORSD= -1.520492E+00 WEIGHT= 2.898630D+00 (double torsional)
219 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
220 ECORR4= -3.490800E+02 WEIGHT= 1.914230D+00 (multi-body)
221 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
222 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
223 EELLO= -1.899026E+02 WEIGHT= 1.721280D+00 (electrostatic-local)
224 ETURN3= 7.093160E+01 WEIGHT= 2.998270D+00 (turns, 3rd order)
225 ETURN4= 1.230300E+00 WEIGHT= 5.917400D-01 (turns, 4th order)
226 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
227 EDIHC= 0.000000E+00 (dihedral angle constraints)
228 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
229 ETOT= -7.453547E+02 (total)
358 PRO 4 ALA 5 VAL 6 THR 7 THR 8 TYR 9 LYS 10 LEU 11 VAL 12 ILE 13 ASN 14
359 ALA 26 LYS 25 THR 24 THR 23 THR 22 GLU 21 GLY 20 LYS 19 LEU 18 THR 17 LYS 16
364 GLY 47 VAL 48 TRP 49 THR 50 TYR 51 ASP 52 ASP 53
365 THR 61 VAL 60 THR 59 PHE 58 THR 57 LYS 56 THR 55
366 Constants of electrostatic interaction energy expression.
367 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
368 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
369 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
370 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
371 Total average electrostatic energy: -68.6710000267208
372 VDW energy between peptide-group centers: -123.539134770768
374 Electrostatic contacts before pruning:
375 1 ALA 5 LYS 25 -1.08299
376 2 VAL 6 THR 24 -1.27695
377 3 VAL 6 LYS 25 -0.46767
378 4 THR 7 THR 23 -1.22410
379 5 THR 8 THR 22 -1.31712
380 6 TYR 9 GLU 21 -0.78150
381 7 TYR 9 TYR 51 -0.58831
382 8 LYS 10 GLY 20 -0.34518
383 9 LYS 10 GLU 21 -0.31878
384 10 LYS 10 TYR 51 -0.38730
385 11 LEU 11 LYS 19 -0.60757
386 12 LEU 11 GLY 20 -0.53282
387 13 LEU 11 THR 50 -1.02648
388 14 VAL 12 LEU 18 -1.16223
389 15 VAL 12 TRP 49 -1.55896
390 16 ILE 13 LYS 16 -0.30953
391 17 ILE 13 THR 17 -1.05268
392 18 ILE 13 VAL 48 -1.16376
393 19 ASN 14 LYS 16 -1.15963
394 20 ASN 14 GLY 47 -0.47149
395 21 THR 24 ASP 28 -0.54466
396 22 LYS 25 VAL 27 -1.21463
397 23 LYS 25 ASP 28 -0.73522
398 24 ALA 26 ASP 28 -1.20362
399 25 ALA 26 ALA 29 -0.51318
400 26 VAL 27 ALA 29 -1.01157
401 27 VAL 27 GLU 30 -0.46379
402 28 ASP 28 GLU 30 -1.11159
403 29 ASP 28 THR 31 -0.80169
404 30 ALA 29 THR 31 -1.21199
405 31 ALA 29 ALA 32 -0.74687
406 32 GLU 30 ALA 32 -1.03937
407 33 GLU 30 GLU 33 -0.50342
408 34 THR 31 GLU 33 -1.07336
409 35 THR 31 LYS 34 -0.60427
410 36 ALA 32 LYS 34 -1.21204
411 37 ALA 32 ALA 35 -0.83122
412 38 GLU 33 ALA 35 -1.28250
413 39 GLU 33 PHE 36 -0.47316
414 40 LYS 34 PHE 36 -0.88959
415 41 LYS 34 LYS 37 -0.33978
416 42 ALA 35 LYS 37 -1.04767
417 43 ALA 35 GLN 38 -0.40884
418 44 PHE 36 GLN 38 -0.97875
419 45 PHE 36 TYR 39 -0.30862
420 46 LYS 37 TYR 39 -0.85605
421 47 TYR 39 ASN 41 -0.89642
422 48 TYR 39 VAL 45 -0.35906
423 49 ALA 40 GLY 44 -0.71754
424 50 ASN 41 ASN 43 -1.32612
425 51 ASN 41 GLY 44 -0.51567
426 52 ASP 42 GLY 44 -0.84692
427 53 ASP 42 VAL 45 -0.44845
428 54 VAL 48 VAL 60 -0.97565
429 55 TRP 49 PHE 58 -0.32105
430 56 TRP 49 THR 59 -1.27381
431 57 TRP 49 VAL 60 -0.41778
432 58 THR 50 PHE 58 -1.25837
433 59 TYR 51 ASP 53 -0.76501
434 60 TYR 51 THR 57 -1.20822
435 61 ASP 52 LYS 56 -0.84705
436 62 ASP 53 THR 55 -1.38163
437 63 THR 55 THR 57 -0.60911
439 Electrostatic contacts after pruning:
440 1 ALA 5 LYS 25 -1.08299
441 2 VAL 6 THR 24 -1.27695
442 3 THR 7 THR 23 -1.22410
443 4 THR 8 THR 22 -1.31712
444 5 TYR 9 GLU 21 -0.78150
445 6 TYR 9 TYR 51 -0.58831
446 7 LYS 10 GLY 20 -0.34518
447 8 LEU 11 LYS 19 -0.60757
448 9 LEU 11 THR 50 -1.02648
449 10 VAL 12 LEU 18 -1.16223
450 11 VAL 12 TRP 49 -1.55896
451 12 ILE 13 THR 17 -1.05268
452 13 ILE 13 VAL 48 -1.16376
453 14 ASN 14 LYS 16 -1.15963
454 15 ASN 14 GLY 47 -0.47149
455 16 THR 24 ASP 28 -0.54466
456 17 LYS 25 VAL 27 -1.21463
457 18 LYS 25 ASP 28 -0.73522
458 19 ALA 26 ASP 28 -1.20362
459 20 ALA 26 ALA 29 -0.51318
460 21 VAL 27 ALA 29 -1.01157
461 22 VAL 27 GLU 30 -0.46379
462 23 ASP 28 GLU 30 -1.11159
463 24 ASP 28 THR 31 -0.80169
464 25 ALA 29 THR 31 -1.21199
465 26 ALA 29 ALA 32 -0.74687
466 27 GLU 30 ALA 32 -1.03937
467 28 GLU 30 GLU 33 -0.50342
468 29 THR 31 GLU 33 -1.07336
469 30 THR 31 LYS 34 -0.60427
470 31 ALA 32 LYS 34 -1.21204
471 32 ALA 32 ALA 35 -0.83122
472 33 GLU 33 ALA 35 -1.28250
473 34 GLU 33 PHE 36 -0.47316
474 35 LYS 34 PHE 36 -0.88959
475 36 LYS 34 LYS 37 -0.33978
476 37 ALA 35 LYS 37 -1.04767
477 38 ALA 35 GLN 38 -0.40884
478 39 PHE 36 GLN 38 -0.97875
479 40 PHE 36 TYR 39 -0.30862
480 41 LYS 37 TYR 39 -0.85605
481 42 TYR 39 ASN 41 -0.89642
482 43 TYR 39 VAL 45 -0.35906
483 44 ALA 40 GLY 44 -0.71754
484 45 ASN 41 ASN 43 -1.32612
485 46 ASP 42 GLY 44 -0.84692
486 47 ASP 42 VAL 45 -0.44845
487 48 VAL 48 VAL 60 -0.97565
488 49 TRP 49 THR 59 -1.27381
489 50 THR 50 PHE 58 -1.25837
490 51 TYR 51 ASP 53 -0.76501
491 52 TYR 51 THR 57 -1.20822
492 53 ASP 52 LYS 56 -0.84705
493 54 ASP 53 THR 55 -1.38163
494 55 THR 55 THR 57 -0.60911
495 antiparallel beta 1 4 14 25 15
496 antiparallel beta 2 10 14 50 46
497 antiparallel beta 3 38 41 45 42
498 antiparallel beta 4 47 53 60 54
506 #OVERLAPing residues 0
508 #OVERLAPing all corrected after 1 random generation
637 PRO 4 ALA 5 VAL 6 THR 7 THR 8 TYR 9 LYS 10 LEU 11 VAL 12 ILE 13 ASN 14
638 ALA 26 LYS 25 THR 24 THR 23 THR 22 GLU 21 GLY 20 LYS 19 LEU 18 THR 17 LYS 16
643 GLY 47 VAL 48 TRP 49 THR 50 TYR 51 ASP 52 ASP 53
644 THR 61 VAL 60 THR 59 PHE 58 THR 57 LYS 56 THR 55
645 Constants of electrostatic interaction energy expression.
646 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
647 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
648 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
649 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
650 Total average electrostatic energy: -68.6712597769465
651 VDW energy between peptide-group centers: -123.539068258309
653 Electrostatic contacts before pruning:
654 1 ALA 5 LYS 25 -1.08294
655 2 VAL 6 THR 24 -1.27680
656 3 VAL 6 LYS 25 -0.46764
657 4 THR 7 THR 23 -1.22408
658 5 THR 8 THR 22 -1.31715
659 6 TYR 9 GLU 21 -0.78146
660 7 TYR 9 TYR 51 -0.58829
661 8 LYS 10 GLY 20 -0.34516
662 9 LYS 10 GLU 21 -0.31876
663 10 LYS 10 TYR 51 -0.38732
664 11 LEU 11 LYS 19 -0.60761
665 12 LEU 11 GLY 20 -0.53289
666 13 LEU 11 THR 50 -1.02647
667 14 VAL 12 LEU 18 -1.16244
668 15 VAL 12 TRP 49 -1.55882
669 16 ILE 13 LYS 16 -0.30955
670 17 ILE 13 THR 17 -1.05284
671 18 ILE 13 VAL 48 -1.16363
672 19 ASN 14 LYS 16 -1.15973
673 20 ASN 14 GLY 47 -0.47148
674 21 THR 24 ASP 28 -0.54466
675 22 LYS 25 VAL 27 -1.21460
676 23 LYS 25 ASP 28 -0.73527
677 24 ALA 26 ASP 28 -1.20367
678 25 ALA 26 ALA 29 -0.51322
679 26 VAL 27 ALA 29 -1.01159
680 27 VAL 27 GLU 30 -0.46381
681 28 ASP 28 GLU 30 -1.11164
682 29 ASP 28 THR 31 -0.80171
683 30 ALA 29 THR 31 -1.21197
684 31 ALA 29 ALA 32 -0.74679
685 32 GLU 30 ALA 32 -1.03925
686 33 GLU 30 GLU 33 -0.50332
687 34 THR 31 GLU 33 -1.07328
688 35 THR 31 LYS 34 -0.60423
689 36 ALA 32 LYS 34 -1.21210
690 37 ALA 32 ALA 35 -0.83123
691 38 GLU 33 ALA 35 -1.28254
692 39 GLU 33 PHE 36 -0.47318
693 40 LYS 34 PHE 36 -0.88963
694 41 LYS 34 LYS 37 -0.33980
695 42 ALA 35 LYS 37 -1.04773
696 43 ALA 35 GLN 38 -0.40887
697 44 PHE 36 GLN 38 -0.97879
698 45 PHE 36 TYR 39 -0.30867
699 46 LYS 37 TYR 39 -0.85615
700 47 TYR 39 ASN 41 -0.89649
701 48 TYR 39 VAL 45 -0.35905
702 49 ALA 40 GLY 44 -0.71758
703 50 ASN 41 ASN 43 -1.32621
704 51 ASN 41 GLY 44 -0.51572
705 52 ASP 42 GLY 44 -0.84699
706 53 ASP 42 VAL 45 -0.44848
707 54 VAL 48 VAL 60 -0.97559
708 55 TRP 49 PHE 58 -0.32104
709 56 TRP 49 THR 59 -1.27372
710 57 TRP 49 VAL 60 -0.41776
711 58 THR 50 PHE 58 -1.25830
712 59 TYR 51 ASP 53 -0.76502
713 60 TYR 51 THR 57 -1.20821
714 61 ASP 52 LYS 56 -0.84707
715 62 ASP 53 THR 55 -1.38164
716 63 THR 55 THR 57 -0.60913
718 Electrostatic contacts after pruning:
719 1 ALA 5 LYS 25 -1.08294
720 2 VAL 6 THR 24 -1.27680
721 3 THR 7 THR 23 -1.22408
722 4 THR 8 THR 22 -1.31715
723 5 TYR 9 GLU 21 -0.78146
724 6 TYR 9 TYR 51 -0.58829
725 7 LYS 10 GLY 20 -0.34516
726 8 LEU 11 LYS 19 -0.60761
727 9 LEU 11 THR 50 -1.02647
728 10 VAL 12 LEU 18 -1.16244
729 11 VAL 12 TRP 49 -1.55882
730 12 ILE 13 THR 17 -1.05284
731 13 ILE 13 VAL 48 -1.16363
732 14 ASN 14 LYS 16 -1.15973
733 15 ASN 14 GLY 47 -0.47148
734 16 THR 24 ASP 28 -0.54466
735 17 LYS 25 VAL 27 -1.21460
736 18 LYS 25 ASP 28 -0.73527
737 19 ALA 26 ASP 28 -1.20367
738 20 ALA 26 ALA 29 -0.51322
739 21 VAL 27 ALA 29 -1.01159
740 22 VAL 27 GLU 30 -0.46381
741 23 ASP 28 GLU 30 -1.11164
742 24 ASP 28 THR 31 -0.80171
743 25 ALA 29 THR 31 -1.21197
744 26 ALA 29 ALA 32 -0.74679
745 27 GLU 30 ALA 32 -1.03925
746 28 GLU 30 GLU 33 -0.50332
747 29 THR 31 GLU 33 -1.07328
748 30 THR 31 LYS 34 -0.60423
749 31 ALA 32 LYS 34 -1.21210
750 32 ALA 32 ALA 35 -0.83123
751 33 GLU 33 ALA 35 -1.28254
752 34 GLU 33 PHE 36 -0.47318
753 35 LYS 34 PHE 36 -0.88963
754 36 LYS 34 LYS 37 -0.33980
755 37 ALA 35 LYS 37 -1.04773
756 38 ALA 35 GLN 38 -0.40887
757 39 PHE 36 GLN 38 -0.97879
758 40 PHE 36 TYR 39 -0.30867
759 41 LYS 37 TYR 39 -0.85615
760 42 TYR 39 ASN 41 -0.89649
761 43 TYR 39 VAL 45 -0.35905
762 44 ALA 40 GLY 44 -0.71758
763 45 ASN 41 ASN 43 -1.32621
764 46 ASP 42 GLY 44 -0.84699
765 47 ASP 42 VAL 45 -0.44848
766 48 VAL 48 VAL 60 -0.97559
767 49 TRP 49 THR 59 -1.27372
768 50 THR 50 PHE 58 -1.25830
769 51 TYR 51 ASP 53 -0.76502
770 52 TYR 51 THR 57 -1.20821
771 53 ASP 52 LYS 56 -0.84707
772 54 ASP 53 THR 55 -1.38164
773 55 THR 55 THR 57 -0.60913
774 antiparallel beta 1 4 14 25 15
775 antiparallel beta 2 10 14 50 46
776 antiparallel beta 3 38 41 45 42
777 antiparallel beta 4 47 53 60 54
786 Virtual-chain energies:
788 EVDW= -3.209283E+02 WEIGHT= 1.000000D+00 (SC-SC)
789 EVDW2= 2.646968E+02 WEIGHT= 2.851110D+00 (SC-p)
790 EES= -4.623952E+02 WEIGHT= 3.628100D-01 (p-p)
791 EBE= -1.050156E+02 WEIGHT= 3.951520D+00 (bending)
792 ESC= 1.161184E+02 WEIGHT= 1.524400D-01 (SC local)
793 ETORS= 5.734013E+01 WEIGHT= 3.000080D+00 (torsional)
794 ETORSD= -1.520459E+00 WEIGHT= 2.898630D+00 (double torsional)
795 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
796 ECORR4= -3.490808E+02 WEIGHT= 1.914230D+00 (multi-body)
797 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
798 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
799 EELLO= -1.899013E+02 WEIGHT= 1.721280D+00 (electrostatic-local)
800 ETURN3= 7.093239E+01 WEIGHT= 2.998270D+00 (turns, 3rd order)
801 ETURN4= 1.229625E+00 WEIGHT= 5.917400D-01 (turns, 4th order)
802 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
803 EDIHC= 0.000000E+00 (dihedral angle constraints)
804 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
805 ETOT= -7.453547E+02 (total)
807 Geometry of the virtual chain.
808 Res Theta Phi Dsc Alpha Omega
809 D 1 0.000 0.000 0.000 0.000 0.000
810 MET 2 0.000 0.000 2.142 136.091 -75.802
811 THR 3 91.569 0.000 1.393 132.930 -91.389
812 PRO 4 123.944 60.832 1.345 102.430 -71.715
813 ALA 5 116.871 -82.692 0.743 145.712 -94.222
814 VAL 6 128.531 -130.038 1.410 144.290 -82.815
815 THR 7 128.810 -123.702 1.393 130.639 -58.281
816 THR 8 124.030 -160.426 1.393 146.763 -96.299
817 TYR 9 128.203 -149.617 2.484 152.356 170.873
818 LYS 10 125.660 -158.393 2.541 136.582 41.395
819 LEU 11 116.667 -134.422 1.939 164.724 -15.646
820 VAL 12 120.679 3.773 1.410 165.426 -78.992
821 ILE 13 123.220 -143.295 1.776 166.378 -91.565
822 ASN 14 125.949 -153.614 1.684 164.135 -35.489
823 GLY 15 101.420 -164.109 0.000 159.910 150.443
824 LYS 16 98.099 -64.492 2.541 113.157 73.909
825 THR 17 93.787 -16.500 1.393 142.437 -88.201
826 LEU 18 118.754 91.705 1.939 163.354 -168.442
827 LYS 19 125.894 -140.885 2.541 147.570 -114.396
828 GLY 20 131.022 -171.766 0.000 106.555 -124.739
829 GLU 21 127.867 -95.353 2.254 143.983 16.398
830 THR 22 124.854 -25.246 1.393 136.554 -28.848
831 THR 23 127.685 -142.813 1.393 139.731 -105.829
832 THR 24 124.753 -160.473 1.393 162.254 167.869
833 LYS 25 130.466 -173.461 2.541 167.083 130.202
834 ALA 26 119.327 -131.050 0.743 129.819 -77.162
835 VAL 27 91.484 -110.708 1.410 144.054 -78.213
836 ASP 28 91.889 41.868 1.709 139.155 -147.711
837 ALA 29 91.300 42.764 0.743 127.352 -75.628
838 GLU 30 91.233 52.494 2.254 109.340 -52.631
839 THR 31 92.746 45.009 1.393 143.803 -75.076
840 ALA 32 94.194 32.583 0.743 127.358 -76.880
841 GLU 33 91.304 45.001 2.254 150.545 -134.114
842 LYS 34 91.681 48.854 2.541 145.806 -138.061
843 ALA 35 92.068 41.084 0.743 127.860 -75.790
844 PHE 36 90.969 39.781 2.299 133.924 -97.099
845 LYS 37 92.123 57.133 2.541 113.125 99.553
846 GLN 38 91.656 48.352 2.240 124.062 -101.263
847 TYR 39 91.933 51.929 2.484 119.257 -80.967
848 ALA 40 93.258 54.932 0.743 126.117 -74.569
849 ASN 41 91.455 110.773 1.684 131.423 -153.989
850 ASP 42 94.799 50.670 1.709 158.364 -7.927
851 ASN 43 91.744 115.314 1.684 159.051 -39.400
852 GLY 44 91.712 -36.864 0.000 143.389 71.645
853 VAL 45 93.445 -55.476 1.410 103.526 -66.624
854 ASP 46 123.951 15.694 1.709 94.121 -67.925
855 GLY 47 112.313 -99.076 0.000 0.000 0.000
856 VAL 48 95.615 -73.258 1.410 174.259 -38.591
857 TRP 49 128.261 40.978 2.605 157.686 63.643
858 THR 50 126.193 -159.235 1.393 137.211 -96.557
859 TYR 51 124.177 -162.985 2.484 155.770 -172.455
860 ASP 52 132.924 -139.801 1.709 156.221 -4.338
861 ASP 53 93.749 -159.122 1.709 148.441 -11.757
862 ALA 54 108.192 2.195 0.743 130.197 -76.647
863 THR 55 91.947 -67.544 1.393 112.724 -125.386
864 LYS 56 94.883 -23.132 2.541 121.493 95.772
865 THR 57 92.524 109.144 1.393 168.785 -50.540
866 PHE 58 113.999 6.486 2.299 168.806 -178.332
867 THR 59 126.697 -154.352 1.393 176.502 -68.428
868 VAL 60 129.887 -171.889 1.410 163.817 -139.582
869 THR 61 124.419 -125.728 1.393 148.140 101.322
870 GLU 62 128.107 -157.168 2.254 138.362 -154.532
871 D 63 118.564 -109.546 0.000 0.000 0.000
873 # of energy evaluations: 81
874 # of energy evaluations/sec: 59.388
875 Processor 0 is finishing work.
876 Total time 1.40141600000000 sec