1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
5 Output file : t0105.out_GB000
7 Sidechain potential file : ../../PARAM/scinter_GB.parm
8 SCp potential file : ../../PARAM/scp.parm
9 Electrostatic potential file : ../../PARAM/electr.parm
10 Cumulant coefficient file : ../../PARAM/fourier_GAP.parm
11 Torsional parameter file : ../../PARAM/torsion_ecepp.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 1562
20 compiled Wed Aug 27 23:32:50 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 = ${HOME}/UNRES/NEW/bin/unres_ifc6_moment.exe
34 LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpic...
35 CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DM...
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: -7203457. -7203457
44 MPI: node= 0 iseed(4)= 0 0 -109
46 ran_num 0.518891601872794
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 Compiled with -DMOMENT
59 Weights of energy terms:
60 Wsc: 1.000 Wscp: 1.107 Welec: 0.700 Wel_loc 2.500 Wstrain: 1.000
62 Wtor: 3.361 Wtor_d: 0.000 Wang: 0.808 Wscloc: 1.919 Wcorr: 2.500
64 Wcorr5: 0.999 Wcorr6: 0.462 Wturn3: 1.801 Wturn4: 4.354 Wturn6: 0.100
67 Hydrogen-bonding correlation between contact pairs of peptide groups
69 Scaling factor of 1,4 SC-p interactions: 0.400
70 General scaling factor of SC-p interactions: 1.000
72 Boundaries in phi angle sampling:
169 NZ_START= 2 NZ_END= 95
171 Initial geometry will be read in.
173 Geometry of the virtual chain.
174 Res Theta Phi Dsc Alpha Omega
175 D 1 0.000 0.000 0.000 0.000 0.000
176 ASP 2 0.000 0.000 1.709 143.360 -124.959
177 GLU 3 92.731 0.000 2.254 137.015 -85.473
178 ASN 4 97.047 51.565 1.684 152.444 -21.038
179 ILE 5 113.684 -176.329 1.776 165.579 -111.541
180 ASN 6 120.674 -149.496 1.684 112.407 -83.744
181 PHE 7 116.090 -155.438 2.299 149.128 -177.356
182 LYS 8 117.995 174.713 2.541 140.454 -112.603
183 GLN 9 94.529 -175.509 2.240 137.347 -110.639
184 SER 10 93.027 150.683 1.150 115.775 -75.940
185 GLU 11 88.972 -77.745 2.254 133.069 -83.859
186 LEU 12 96.749 66.377 1.939 152.095 -27.298
187 PRO 13 108.980 -127.415 1.345 122.428 -130.157
188 VAL 14 120.435 -176.258 1.410 142.298 -73.333
189 THR 15 94.287 -178.231 1.393 143.673 -92.174
190 CYS 16 132.013 -176.364 1.237 159.247 -120.551
191 GLY 17 133.419 -136.820 0.000 0.000 0.000
192 GLU 18 107.107 -76.788 2.254 133.571 -84.328
193 VAL 19 94.844 -9.265 1.410 142.745 -73.837
194 LYS 20 94.965 172.039 2.541 139.134 -101.173
195 GLY 21 93.669 -108.534 0.000 0.000 0.000
196 THR 22 94.130 42.743 1.393 141.893 -74.142
197 LEU 23 93.666 65.802 1.939 150.567 -29.920
198 TYR 24 107.542 -178.193 2.484 149.083 176.340
199 LYS 25 124.494 -148.248 2.541 141.628 -121.567
200 GLU 26 97.107 -170.017 2.254 135.887 -82.790
201 ARG 27 97.028 -166.416 3.020 158.175 177.984
202 PHE 28 124.000 -174.362 2.299 142.548 -6.679
203 LYS 29 115.185 -161.081 2.541 138.834 -83.218
204 GLN 30 93.569 -154.577 2.240 137.494 -103.026
205 GLY 31 93.049 -88.086 0.000 0.000 0.000
206 THR 32 95.782 8.114 1.393 167.465 -65.091
207 SER 33 120.790 69.542 1.150 123.167 -80.119
208 LYS 34 125.409 -150.296 2.541 151.962 -101.726
209 LYS 35 118.643 -164.912 2.541 139.175 -65.604
210 CYS 36 95.677 -167.521 1.237 160.814 -114.635
211 ILE 37 127.223 -178.957 1.776 167.970 -132.972
212 GLN 38 118.037 -158.401 2.240 136.085 -100.659
213 SER 39 93.365 -161.417 1.150 116.437 -76.993
214 GLU 40 92.848 90.715 2.254 133.183 -85.472
215 ASP 41 96.928 -13.966 1.709 141.764 -120.379
216 LYS 42 89.369 -94.970 2.541 139.297 -109.748
217 LYS 43 96.836 166.679 2.541 158.317 -112.706
218 TRP 44 127.412 -176.742 2.605 135.912 -26.840
219 PHE 45 110.986 -159.733 2.299 152.588 -174.684
220 THR 46 117.101 -172.006 1.393 145.578 -81.354
221 PRO 47 141.251 173.534 1.345 122.225 -131.912
222 ARG 48 116.749 -171.912 3.020 137.008 -167.272
223 GLU 49 95.937 179.562 2.254 132.913 -87.818
224 PHE 50 93.897 105.226 2.299 138.862 -14.780
225 GLU 51 94.968 82.569 2.254 132.342 -87.758
226 ILE 52 94.576 109.783 1.776 165.678 -128.715
227 GLU 53 119.897 89.301 2.254 132.333 -93.524
228 GLY 54 94.326 -162.032 0.000 0.000 0.000
229 ASP 55 95.134 52.417 1.709 145.262 -128.646
230 ARG 56 95.344 46.461 3.020 143.618 -125.157
231 GLY 57 110.653 101.809 0.000 0.000 0.000
232 ALA 58 112.120 164.023 0.743 129.489 -76.341
233 SER 59 93.864 -6.195 1.150 118.840 -77.956
234 LYS 60 108.205 -158.647 2.541 144.352 -99.573
235 ASN 61 95.550 -174.571 1.684 146.272 -139.834
236 TRP 62 100.425 -167.419 2.605 155.999 173.356
237 LYS 63 117.631 -170.356 2.541 138.317 -91.312
238 LEU 64 94.019 178.208 1.939 160.503 -151.852
239 SER 65 123.021 178.840 1.150 116.794 -76.544
240 ILE 66 94.679 -165.712 1.776 165.284 -135.925
241 ARG 67 123.550 -174.298 3.020 142.516 -133.916
242 CYS 68 98.013 -162.857 1.237 161.023 -126.668
243 GLY 69 132.895 172.686 0.000 162.215 -126.479
244 GLY 70 92.520 -13.962 0.000 0.000 0.000
245 TYR 71 92.823 -45.029 2.484 106.191 -84.439
246 THR 72 134.234 91.678 1.393 137.633 -90.979
247 LEU 73 120.839 -122.476 1.939 160.897 -137.455
248 LYS 74 118.432 -172.403 2.541 141.660 -105.200
249 VAL 75 94.849 -163.497 1.410 168.641 -78.035
250 LEU 76 119.052 -172.513 1.939 149.452 -32.474
251 MET 77 102.913 -168.008 2.142 159.359 -121.333
252 GLU 78 122.864 176.969 2.254 128.151 -112.440
253 ASN 79 96.602 -173.104 1.684 145.418 -149.979
254 LYS 80 96.014 -172.911 2.541 137.358 -95.678
255 PHE 81 95.801 -173.217 2.299 153.502 171.150
256 LEU 82 126.222 175.282 1.939 154.333 -24.970
257 PRO 83 111.575 -121.512 1.345 122.642 -131.372
258 GLU 84 118.946 -127.853 2.254 131.951 -90.106
259 PRO 85 94.071 56.053 1.345 119.042 -123.718
260 PRO 86 123.620 78.435 1.345 100.552 -110.901
261 SER 87 92.741 -170.992 1.150 116.158 -76.326
262 THR 88 92.555 65.937 1.393 141.917 -74.048
263 ARG 89 93.113 75.823 3.020 138.177 -125.799
264 LYS 90 92.171 85.677 2.541 138.325 -88.478
265 LYS 91 93.640 97.060 2.541 138.727 -88.019
266 VAL 92 93.288 83.145 1.410 142.539 -73.704
267 THR 93 93.406 77.603 1.393 141.909 -74.391
268 ILE 94 93.846 114.327 1.776 140.107 -85.382
269 LYS 95 91.796 116.285 2.541 137.880 -107.981
270 D 96 94.569 86.456 0.000 0.000 0.000
271 Energy evaluation or minimization calculation.
273 Conformations will be energy-minimized.
274 ********************************************************************************
277 Virtual-chain energies:
279 EVDW= -2.126617E+02 WEIGHT= 1.000000D+00 (SC-SC)
280 EVDW2= 4.165144E+02 WEIGHT= 1.106840D+00 (SC-p)
281 EES= -1.282038E+02 WEIGHT= 7.000000D-01 (p-p)
282 EBE= -1.083384E+02 WEIGHT= 8.077500D-01 (bending)
283 ESC= -1.260386E+01 WEIGHT= 1.919390D+00 (SC local)
284 ETORS= 1.882895E+01 WEIGHT= 3.360700D+00 (torsional)
285 ETORSD= 3.620230E+00 WEIGHT= 0.000000D+00 (double torsional)
286 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
287 ECORR4= -6.261988E+01 WEIGHT= 2.500000D+00 (multi-body)
288 ECORR5= -4.307247E+01 WEIGHT= 9.994900D-01 (multi-body)
289 ECORR6= -1.893374E+02 WEIGHT= 4.624700D-01 (multi-body)
290 EELLO= -4.206749E+01 WEIGHT= 2.500000D+00 (electrostatic-local)
291 ETURN3= 1.253592E+00 WEIGHT= 1.801210D+00 (turns, 3rd order)
292 ETURN4= -9.908652E+00 WEIGHT= 4.353770D+00 (turns, 4th order)
293 ETURN6= -6.209570E-02 WEIGHT= 1.000000D-01 (turns, 6th order)
294 EDIHC= 0.000000E+00 (dihedral angle constraints)
295 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
296 ETOT= -3.230333E+02 (total)
462 ASP 2 GLU 3 ASN 4 ILE 5 ASN 6 PHE 7 LYS 8
463 CYS 16 THR 15 VAL 14 PRO 13 LEU 12 GLU 11 SER 10
465 ASN 4 ILE 5 ASN 6 PHE 7 LYS 8 GLN 9
466 CYS 16 THR 15 VAL 14 PRO 13 LEU 12 GLU 11
468 THR 22 LEU 23 TYR 24 LYS 25 GLU 26 ARG 27 PHE 28 LYS 29
469 GLN 38 ILE 37 CYS 36 LYS 35 LYS 34 SER 33 THR 32 GLY 31
471 THR 32 SER 33 LYS 34 LYS 35 CYS 36 ILE 37 GLN 38
472 THR 46 PHE 45 TRP 44 LYS 43 LYS 42 ASP 41 GLU 40
474 GLY 57 ALA 58 SER 59 LYS 60 ASN 61 TRP 62 LYS 63 LEU 64 SER 65 ILE 66 ARG 67 CYS 68
475 PHE 81 LYS 80 ASN 79 GLU 78 MET 77 LEU 76 VAL 75 LYS 74 LEU 73 THR 72 TYR 71 GLY 70
476 Constants of electrostatic interaction energy expression.
477 1 1 0.2149E+08 -0.5117E+04 -0.1306E+04 0.3727E+01
478 1 2 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
479 2 1 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
480 2 2 0.3800E+08 -0.9344E+04 -0.3348E+03 0.5127E+01
481 Total average electrostatic energy: -85.9449671817419
482 VDW energy between peptide-group centers: -41.1906650432403
484 Electrostatic contacts before pruning:
485 1 GLU 3 CYS 16 -0.88582
486 2 ASN 4 VAL 14 -0.31686
487 3 ASN 4 THR 15 -1.60804
488 4 ILE 5 VAL 14 -1.40037
489 5 ASN 6 PRO 13 -0.92195
490 6 PHE 7 LEU 12 -0.89438
491 7 LYS 8 SER 10 -0.55885
492 8 LYS 8 GLU 11 -0.59217
493 9 GLN 9 GLU 11 -0.64079
494 10 CYS 16 GLU 18 -0.75625
495 11 GLU 18 THR 22 -0.31478
496 12 VAL 19 GLY 21 -0.98193
497 13 LYS 20 THR 22 -0.60126
498 14 LEU 23 ILE 37 -0.42633
499 15 TYR 24 LYS 35 -0.35675
500 16 TYR 24 CYS 36 -1.32445
501 17 LYS 25 LYS 35 -1.55550
502 18 GLU 26 LYS 34 -1.85601
503 19 GLU 26 LYS 35 -0.38257
504 20 ARG 27 SER 33 -2.05662
505 21 PHE 28 GLY 31 -0.30639
506 22 PHE 28 THR 32 -1.77936
507 23 LYS 29 GLY 31 -1.41227
508 24 THR 32 THR 46 -0.70096
509 25 SER 33 PHE 45 -0.92091
510 26 LYS 34 TRP 44 -1.08472
511 27 LYS 35 LYS 43 -1.14449
512 28 CYS 36 LYS 42 -0.84223
513 29 ILE 37 ASP 41 -0.50743
514 30 GLN 38 GLU 40 -1.30524
515 31 ASP 41 TYR 71 -1.16257
516 32 LYS 42 THR 72 -1.52313
517 33 LYS 43 LEU 73 -1.51730
518 34 TRP 44 LEU 73 -0.34588
519 35 TRP 44 LYS 74 -1.32382
520 36 PHE 45 VAL 75 -1.16806
521 37 THR 46 LEU 76 -0.46409
522 38 ILE 52 GLY 54 -0.75672
523 39 GLU 53 ASP 55 -0.81636
524 40 ARG 56 ALA 58 -0.63086
525 41 GLY 57 LYS 80 -0.62425
526 42 GLY 57 PHE 81 -1.57877
527 43 GLY 57 LEU 82 -0.56188
528 44 ALA 58 LYS 80 -1.57123
529 45 SER 59 GLU 78 -0.36649
530 46 SER 59 ASN 79 -1.55842
531 47 LYS 60 GLU 78 -1.57684
532 48 ASN 61 MET 77 -2.07362
533 49 ASN 61 GLU 78 -0.34429
534 50 TRP 62 LEU 76 -1.91216
535 51 LYS 63 VAL 75 -1.58081
536 52 LEU 64 LYS 74 -1.75222
537 53 SER 65 LEU 73 -1.68742
538 54 SER 65 LYS 74 -0.38842
539 55 ILE 66 THR 72 -1.55952
540 56 ARG 67 GLY 70 -0.31523
541 57 ARG 67 TYR 71 -1.02424
542 58 ARG 67 THR 72 -0.31277
543 59 CYS 68 GLY 70 -1.04668
544 60 PRO 85 SER 87 -0.54777
546 Electrostatic contacts after pruning:
547 1 GLU 3 CYS 16 -0.88582
548 2 ASN 4 THR 15 -1.60804
549 3 ILE 5 VAL 14 -1.40037
550 4 ASN 6 PRO 13 -0.92195
551 5 PHE 7 LEU 12 -0.89438
552 6 LYS 8 SER 10 -0.55885
553 7 LYS 8 GLU 11 -0.59217
554 8 GLN 9 GLU 11 -0.64079
555 9 CYS 16 GLU 18 -0.75625
556 10 GLU 18 THR 22 -0.31478
557 11 VAL 19 GLY 21 -0.98193
558 12 LYS 20 THR 22 -0.60126
559 13 LEU 23 ILE 37 -0.42633
560 14 TYR 24 CYS 36 -1.32445
561 15 LYS 25 LYS 35 -1.55550
562 16 GLU 26 LYS 34 -1.85601
563 17 ARG 27 SER 33 -2.05662
564 18 PHE 28 THR 32 -1.77936
565 19 LYS 29 GLY 31 -1.41227
566 20 THR 32 THR 46 -0.70096
567 21 SER 33 PHE 45 -0.92091
568 22 LYS 34 TRP 44 -1.08472
569 23 LYS 35 LYS 43 -1.14449
570 24 CYS 36 LYS 42 -0.84223
571 25 ILE 37 ASP 41 -0.50743
572 26 GLN 38 GLU 40 -1.30524
573 27 ASP 41 TYR 71 -1.16257
574 28 LYS 42 THR 72 -1.52313
575 29 LYS 43 LEU 73 -1.51730
576 30 TRP 44 LYS 74 -1.32382
577 31 PHE 45 VAL 75 -1.16806
578 32 THR 46 LEU 76 -0.46409
579 33 ILE 52 GLY 54 -0.75672
580 34 GLU 53 ASP 55 -0.81636
581 35 ARG 56 ALA 58 -0.63086
582 36 GLY 57 PHE 81 -1.57877
583 37 ALA 58 LYS 80 -1.57123
584 38 SER 59 ASN 79 -1.55842
585 39 LYS 60 GLU 78 -1.57684
586 40 ASN 61 MET 77 -2.07362
587 41 TRP 62 LEU 76 -1.91216
588 42 LYS 63 VAL 75 -1.58081
589 43 LEU 64 LYS 74 -1.75222
590 44 SER 65 LEU 73 -1.68742
591 45 ILE 66 THR 72 -1.55952
592 46 ARG 67 TYR 71 -1.02424
593 47 CYS 68 GLY 70 -1.04668
594 48 PRO 85 SER 87 -0.54777
595 parallel beta 1 40 46 70 76
596 antiparallel beta 2 2 8 16 10
597 antiparallel beta 3 22 29 37 30
598 antiparallel beta 4 31 38 46 39
599 antiparallel beta 5 56 68 81 69
606 #OVERLAPing residues 0
608 #OVERLAPing all corrected after 1 random generation
774 ASP 2 GLU 3 ASN 4 ILE 5 ASN 6 PHE 7 LYS 8
775 CYS 16 THR 15 VAL 14 PRO 13 LEU 12 GLU 11 SER 10
777 ASN 4 ILE 5 ASN 6 PHE 7 LYS 8 GLN 9
778 CYS 16 THR 15 VAL 14 PRO 13 LEU 12 GLU 11
780 THR 22 LEU 23 TYR 24 LYS 25 GLU 26 ARG 27 PHE 28 LYS 29
781 GLN 38 ILE 37 CYS 36 LYS 35 LYS 34 SER 33 THR 32 GLY 31
783 THR 32 SER 33 LYS 34 LYS 35 CYS 36 ILE 37 GLN 38
784 THR 46 PHE 45 TRP 44 LYS 43 LYS 42 ASP 41 GLU 40
786 GLY 57 ALA 58 SER 59 LYS 60 ASN 61 TRP 62 LYS 63 LEU 64 SER 65 ILE 66 ARG 67 CYS 68
787 PHE 81 LYS 80 ASN 79 GLU 78 MET 77 LEU 76 VAL 75 LYS 74 LEU 73 THR 72 TYR 71 GLY 70
788 Constants of electrostatic interaction energy expression.
789 1 1 0.2149E+08 -0.5117E+04 -0.1306E+04 0.3727E+01
790 1 2 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
791 2 1 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
792 2 2 0.3800E+08 -0.9344E+04 -0.3348E+03 0.5127E+01
793 Total average electrostatic energy: -85.9456569368689
794 VDW energy between peptide-group centers: -41.1904839466749
796 Electrostatic contacts before pruning:
797 1 GLU 3 CYS 16 -0.88581
798 2 ASN 4 VAL 14 -0.31686
799 3 ASN 4 THR 15 -1.60802
800 4 ILE 5 VAL 14 -1.40035
801 5 ASN 6 PRO 13 -0.92193
802 6 PHE 7 LEU 12 -0.89437
803 7 LYS 8 SER 10 -0.55885
804 8 LYS 8 GLU 11 -0.59217
805 9 GLN 9 GLU 11 -0.64078
806 10 CYS 16 GLU 18 -0.75625
807 11 GLU 18 THR 22 -0.31478
808 12 VAL 19 GLY 21 -0.98193
809 13 LYS 20 THR 22 -0.60126
810 14 LEU 23 ILE 37 -0.42634
811 15 TYR 24 LYS 35 -0.35674
812 16 TYR 24 CYS 36 -1.32446
813 17 LYS 25 LYS 35 -1.55549
814 18 GLU 26 LYS 34 -1.85599
815 19 GLU 26 LYS 35 -0.38257
816 20 ARG 27 SER 33 -2.05661
817 21 PHE 28 GLY 31 -0.30639
818 22 PHE 28 THR 32 -1.77935
819 23 LYS 29 GLY 31 -1.41227
820 24 THR 32 THR 46 -0.70099
821 25 SER 33 PHE 45 -0.92094
822 26 LYS 34 TRP 44 -1.08474
823 27 LYS 35 LYS 43 -1.14451
824 28 CYS 36 LYS 42 -0.84224
825 29 ILE 37 ASP 41 -0.50743
826 30 GLN 38 GLU 40 -1.30524
827 31 ASP 41 TYR 71 -1.16262
828 32 LYS 42 THR 72 -1.52321
829 33 LYS 43 LEU 73 -1.51735
830 34 TRP 44 LEU 73 -0.34588
831 35 TRP 44 LYS 74 -1.32385
832 36 PHE 45 VAL 75 -1.16808
833 37 THR 46 LEU 76 -0.46410
834 38 ILE 52 GLY 54 -0.75672
835 39 GLU 53 ASP 55 -0.81636
836 40 ARG 56 ALA 58 -0.63087
837 41 GLY 57 LYS 80 -0.62426
838 42 GLY 57 PHE 81 -1.57887
839 43 GLY 57 LEU 82 -0.56192
840 44 ALA 58 LYS 80 -1.57127
841 45 SER 59 GLU 78 -0.36649
842 46 SER 59 ASN 79 -1.55844
843 47 LYS 60 GLU 78 -1.57685
844 48 ASN 61 MET 77 -2.07364
845 49 ASN 61 GLU 78 -0.34430
846 50 TRP 62 LEU 76 -1.91217
847 51 LYS 63 VAL 75 -1.58082
848 52 LEU 64 LYS 74 -1.75222
849 53 SER 65 LEU 73 -1.68742
850 54 SER 65 LYS 74 -0.38842
851 55 ILE 66 THR 72 -1.55951
852 56 ARG 67 GLY 70 -0.31523
853 57 ARG 67 TYR 71 -1.02424
854 58 ARG 67 THR 72 -0.31276
855 59 CYS 68 GLY 70 -1.04668
856 60 PRO 85 SER 87 -0.54777
858 Electrostatic contacts after pruning:
859 1 GLU 3 CYS 16 -0.88581
860 2 ASN 4 THR 15 -1.60802
861 3 ILE 5 VAL 14 -1.40035
862 4 ASN 6 PRO 13 -0.92193
863 5 PHE 7 LEU 12 -0.89437
864 6 LYS 8 SER 10 -0.55885
865 7 LYS 8 GLU 11 -0.59217
866 8 GLN 9 GLU 11 -0.64078
867 9 CYS 16 GLU 18 -0.75625
868 10 GLU 18 THR 22 -0.31478
869 11 VAL 19 GLY 21 -0.98193
870 12 LYS 20 THR 22 -0.60126
871 13 LEU 23 ILE 37 -0.42634
872 14 TYR 24 CYS 36 -1.32446
873 15 LYS 25 LYS 35 -1.55549
874 16 GLU 26 LYS 34 -1.85599
875 17 ARG 27 SER 33 -2.05661
876 18 PHE 28 THR 32 -1.77935
877 19 LYS 29 GLY 31 -1.41227
878 20 THR 32 THR 46 -0.70099
879 21 SER 33 PHE 45 -0.92094
880 22 LYS 34 TRP 44 -1.08474
881 23 LYS 35 LYS 43 -1.14451
882 24 CYS 36 LYS 42 -0.84224
883 25 ILE 37 ASP 41 -0.50743
884 26 GLN 38 GLU 40 -1.30524
885 27 ASP 41 TYR 71 -1.16262
886 28 LYS 42 THR 72 -1.52321
887 29 LYS 43 LEU 73 -1.51735
888 30 TRP 44 LYS 74 -1.32385
889 31 PHE 45 VAL 75 -1.16808
890 32 THR 46 LEU 76 -0.46410
891 33 ILE 52 GLY 54 -0.75672
892 34 GLU 53 ASP 55 -0.81636
893 35 ARG 56 ALA 58 -0.63087
894 36 GLY 57 PHE 81 -1.57887
895 37 ALA 58 LYS 80 -1.57127
896 38 SER 59 ASN 79 -1.55844
897 39 LYS 60 GLU 78 -1.57685
898 40 ASN 61 MET 77 -2.07364
899 41 TRP 62 LEU 76 -1.91217
900 42 LYS 63 VAL 75 -1.58082
901 43 LEU 64 LYS 74 -1.75222
902 44 SER 65 LEU 73 -1.68742
903 45 ILE 66 THR 72 -1.55951
904 46 ARG 67 TYR 71 -1.02424
905 47 CYS 68 GLY 70 -1.04668
906 48 PRO 85 SER 87 -0.54777
907 parallel beta 1 40 46 70 76
908 antiparallel beta 2 2 8 16 10
909 antiparallel beta 3 22 29 37 30
910 antiparallel beta 4 31 38 46 39
911 antiparallel beta 5 56 68 81 69
919 Virtual-chain energies:
921 EVDW= -2.126620E+02 WEIGHT= 1.000000D+00 (SC-SC)
922 EVDW2= 4.165184E+02 WEIGHT= 1.106840D+00 (SC-p)
923 EES= -1.282043E+02 WEIGHT= 7.000000D-01 (p-p)
924 EBE= -1.083385E+02 WEIGHT= 8.077500D-01 (bending)
925 ESC= -1.260387E+01 WEIGHT= 1.919390D+00 (SC local)
926 ETORS= 1.882895E+01 WEIGHT= 3.360700D+00 (torsional)
927 ETORSD= 3.620229E+00 WEIGHT= 0.000000D+00 (double torsional)
928 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
929 ECORR4= -6.262038E+01 WEIGHT= 2.500000D+00 (multi-body)
930 ECORR5= -4.307308E+01 WEIGHT= 9.994900D-01 (multi-body)
931 ECORR6= -1.893389E+02 WEIGHT= 4.624700D-01 (multi-body)
932 EELLO= -4.206800E+01 WEIGHT= 2.500000D+00 (electrostatic-local)
933 ETURN3= 1.253592E+00 WEIGHT= 1.801210D+00 (turns, 3rd order)
934 ETURN4= -9.908652E+00 WEIGHT= 4.353770D+00 (turns, 4th order)
935 ETURN6= -6.209308E-02 WEIGHT= 1.000000D-01 (turns, 6th order)
936 EDIHC= 0.000000E+00 (dihedral angle constraints)
937 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
938 ETOT= -3.230333E+02 (total)
940 Geometry of the virtual chain.
941 Res Theta Phi Dsc Alpha Omega
942 D 1 0.000 0.000 0.000 0.000 0.000
943 ASP 2 0.000 0.000 1.709 143.360 -124.959
944 GLU 3 92.731 0.000 2.254 137.015 -85.473
945 ASN 4 97.047 51.565 1.684 152.444 -21.038
946 ILE 5 113.684 -176.329 1.776 165.579 -111.541
947 ASN 6 120.674 -149.496 1.684 112.407 -83.744
948 PHE 7 116.090 -155.438 2.299 149.128 -177.356
949 LYS 8 117.995 174.713 2.541 140.454 -112.603
950 GLN 9 94.529 -175.509 2.240 137.347 -110.639
951 SER 10 93.027 150.683 1.150 115.775 -75.940
952 GLU 11 88.972 -77.745 2.254 133.069 -83.859
953 LEU 12 96.749 66.377 1.939 152.095 -27.298
954 PRO 13 108.980 -127.415 1.345 122.428 -130.157
955 VAL 14 120.435 -176.258 1.410 142.298 -73.333
956 THR 15 94.287 -178.231 1.393 143.673 -92.174
957 CYS 16 132.013 -176.364 1.237 159.247 -120.551
958 GLY 17 133.419 -136.820 0.000 0.000 0.000
959 GLU 18 107.107 -76.788 2.254 133.571 -84.328
960 VAL 19 94.844 -9.265 1.410 142.745 -73.837
961 LYS 20 94.965 172.039 2.541 139.134 -101.173
962 GLY 21 93.669 -108.534 0.000 0.000 0.000
963 THR 22 94.130 42.743 1.393 141.893 -74.142
964 LEU 23 93.666 65.802 1.939 150.567 -29.920
965 TYR 24 107.542 -178.193 2.484 149.083 176.340
966 LYS 25 124.494 -148.248 2.541 141.628 -121.567
967 GLU 26 97.107 -170.017 2.254 135.887 -82.790
968 ARG 27 97.028 -166.416 3.020 158.175 177.984
969 PHE 28 124.000 -174.362 2.299 142.548 -6.679
970 LYS 29 115.185 -161.081 2.541 138.834 -83.218
971 GLN 30 93.569 -154.577 2.240 137.494 -103.026
972 GLY 31 93.049 -88.086 0.000 0.000 0.000
973 THR 32 95.782 8.114 1.393 167.465 -65.091
974 SER 33 120.790 69.542 1.150 123.167 -80.119
975 LYS 34 125.409 -150.296 2.541 151.962 -101.726
976 LYS 35 118.643 -164.912 2.541 139.175 -65.604
977 CYS 36 95.677 -167.521 1.237 160.814 -114.635
978 ILE 37 127.223 -178.957 1.776 167.970 -132.972
979 GLN 38 118.037 -158.401 2.240 136.085 -100.659
980 SER 39 93.365 -161.417 1.150 116.437 -76.993
981 GLU 40 92.848 90.715 2.254 133.183 -85.472
982 ASP 41 96.928 -13.966 1.709 141.764 -120.379
983 LYS 42 89.369 -94.970 2.541 139.297 -109.748
984 LYS 43 96.836 166.679 2.541 158.317 -112.706
985 TRP 44 127.412 -176.742 2.605 135.912 -26.840
986 PHE 45 110.986 -159.733 2.299 152.588 -174.684
987 THR 46 117.101 -172.006 1.393 145.578 -81.354
988 PRO 47 141.251 173.534 1.345 122.225 -131.912
989 ARG 48 116.749 -171.912 3.020 137.008 -167.272
990 GLU 49 95.937 179.562 2.254 132.913 -87.818
991 PHE 50 93.897 105.226 2.299 138.862 -14.780
992 GLU 51 94.968 82.569 2.254 132.342 -87.758
993 ILE 52 94.576 109.783 1.776 165.678 -128.715
994 GLU 53 119.897 89.301 2.254 132.333 -93.524
995 GLY 54 94.326 -162.032 0.000 0.000 0.000
996 ASP 55 95.134 52.417 1.709 145.262 -128.646
997 ARG 56 95.344 46.461 3.020 143.618 -125.157
998 GLY 57 110.653 101.809 0.000 0.000 0.000
999 ALA 58 112.120 164.023 0.743 129.489 -76.341
1000 SER 59 93.864 -6.195 1.150 118.840 -77.956
1001 LYS 60 108.205 -158.647 2.541 144.352 -99.573
1002 ASN 61 95.550 -174.571 1.684 146.272 -139.834
1003 TRP 62 100.425 -167.419 2.605 155.999 173.356
1004 LYS 63 117.631 -170.356 2.541 138.317 -91.312
1005 LEU 64 94.019 178.208 1.939 160.503 -151.852
1006 SER 65 123.021 178.840 1.150 116.794 -76.544
1007 ILE 66 94.679 -165.712 1.776 165.284 -135.925
1008 ARG 67 123.550 -174.298 3.020 142.516 -133.916
1009 CYS 68 98.013 -162.857 1.237 161.023 -126.668
1010 GLY 69 132.895 172.686 0.000 162.215 -126.479
1011 GLY 70 92.520 -13.962 0.000 0.000 0.000
1012 TYR 71 92.823 -45.029 2.484 106.191 -84.439
1013 THR 72 134.234 91.678 1.393 137.633 -90.979
1014 LEU 73 120.839 -122.476 1.939 160.897 -137.455
1015 LYS 74 118.432 -172.403 2.541 141.660 -105.200
1016 VAL 75 94.849 -163.497 1.410 168.641 -78.035
1017 LEU 76 119.052 -172.513 1.939 149.452 -32.474
1018 MET 77 102.913 -168.008 2.142 159.359 -121.333
1019 GLU 78 122.864 176.969 2.254 128.151 -112.440
1020 ASN 79 96.602 -173.104 1.684 145.418 -149.979
1021 LYS 80 96.014 -172.911 2.541 137.358 -95.678
1022 PHE 81 95.801 -173.217 2.299 153.502 171.150
1023 LEU 82 126.222 175.282 1.939 154.333 -24.970
1024 PRO 83 111.575 -121.512 1.345 122.642 -131.372
1025 GLU 84 118.946 -127.853 2.254 131.951 -90.106
1026 PRO 85 94.071 56.053 1.345 119.042 -123.718
1027 PRO 86 123.620 78.435 1.345 100.552 -110.901
1028 SER 87 92.741 -170.992 1.150 116.158 -76.326
1029 THR 88 92.555 65.937 1.393 141.917 -74.048
1030 ARG 89 93.113 75.823 3.020 138.177 -125.799
1031 LYS 90 92.171 85.677 2.541 138.325 -88.478
1032 LYS 91 93.640 97.060 2.541 138.727 -88.019
1033 VAL 92 93.288 83.145 1.410 142.539 -73.704
1034 THR 93 93.406 77.603 1.393 141.909 -74.391
1035 ILE 94 93.846 114.327 1.776 140.107 -85.382
1036 LYS 95 91.796 116.285 2.541 137.880 -107.981
1037 D 96 94.569 86.456 0.000 0.000 0.000
1038 SUMSL return code: 4
1039 # of energy evaluations: 21
1040 # of energy evaluations/sec: 13.954
1041 Processor 0 is finishing work.
1042 Total time 1.59857400000000 sec