1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
5 Output file : T0102.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: -3059743. -3059743
44 MPI: node= 0 iseed(4)= 0 0 -46
46 ran_num 0.273769376355290
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: 0.724 Welec: 1.109 Wel_loc 0.195 Wstrain: 1.000
62 Wtor: 0.306 Wtor_d: 0.000 Wang: 0.687 Wscloc: 1.799 Wcorr: 1.096
64 Wcorr5: 0.175 Wcorr6: 0.369 Wturn3: 0.000 Wturn4: 0.556 Wturn6: 0.115
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:
145 NZ_START= 2 NZ_END= 71
147 Initial geometry will be read in.
149 Geometry of the virtual chain.
150 Res Theta Phi Dsc Alpha Omega
151 D 1 0.000 0.000 0.000 0.000 0.000
152 GLY 2 0.000 0.000 0.000 0.000 0.000
153 LYS 3 94.503 0.000 2.541 139.482 -79.979
154 ARG 4 93.676 61.035 3.020 138.624 -103.445
155 ALA 5 92.878 47.272 0.743 129.460 -76.256
156 VAL 6 92.555 37.856 1.410 142.146 -73.075
157 ILE 7 93.043 39.693 1.776 140.665 -91.295
158 ALA 8 89.028 41.375 0.743 129.377 -76.245
159 TRP 9 91.964 44.430 2.605 119.176 -40.034
160 MET 10 92.175 36.069 2.142 138.140 -92.063
161 ALA 11 92.214 37.323 0.743 129.382 -76.261
162 LYS 12 92.213 42.898 2.541 137.725 -100.301
163 GLU 13 93.193 44.217 2.254 129.536 -91.418
164 PHE 14 94.381 38.066 2.299 157.437 171.387
165 GLY 15 128.733 13.739 0.000 0.000 0.000
166 ILE 16 95.441 -147.744 1.776 136.193 -85.989
167 PRO 17 93.108 67.584 1.345 100.533 -110.144
168 ALA 18 92.296 73.950 0.743 129.447 -76.318
169 ALA 19 92.376 54.631 0.743 129.468 -76.245
170 VAL 20 92.552 33.786 1.410 142.411 -73.887
171 ALA 21 93.230 38.797 0.743 129.539 -76.334
172 GLY 22 92.778 114.631 0.000 0.000 0.000
173 THR 23 92.058 52.610 1.393 141.673 -73.976
174 VAL 24 93.504 35.781 1.410 142.200 -73.437
175 LEU 25 93.874 39.892 1.939 149.670 -123.824
176 ASN 26 93.743 36.399 1.684 142.118 -131.773
177 VAL 27 91.750 37.751 1.410 141.406 -73.091
178 VAL 28 93.137 35.530 1.410 142.173 -74.873
179 GLU 29 93.789 40.226 2.254 132.969 -91.765
180 ALA 30 92.999 46.249 0.743 129.472 -76.294
181 GLY 31 92.586 59.680 0.000 0.000 0.000
182 GLY 32 126.710 67.487 0.000 0.000 0.000
183 TRP 33 96.356 -110.713 2.605 157.978 149.235
184 VAL 34 122.683 61.127 1.410 143.008 -73.858
185 THR 35 94.121 149.699 1.393 141.860 -74.402
186 THR 36 94.012 50.586 1.393 141.984 -73.890
187 ILE 37 93.216 30.897 1.776 136.743 -82.986
188 VAL 38 89.805 43.582 1.410 142.276 -74.606
189 SER 39 93.043 44.328 1.150 115.610 -76.485
190 ILE 40 92.451 41.937 1.776 141.762 -86.615
191 LEU 41 93.413 30.659 1.939 143.028 -47.625
192 THR 42 91.228 41.330 1.393 141.559 -74.375
193 ALA 43 93.687 38.060 0.743 129.690 -76.333
194 VAL 44 92.817 41.511 1.410 142.906 -74.038
195 GLY 45 94.462 65.469 0.000 0.000 0.000
196 SER 46 148.950 -173.110 1.150 116.670 -76.676
197 GLY 47 96.350 -0.016 0.000 0.000 0.000
198 GLY 48 96.597 25.688 0.000 0.000 0.000
199 LEU 49 95.097 39.427 1.939 146.042 -41.484
200 SER 50 94.235 42.622 1.150 116.177 -76.084
201 LEU 51 94.767 33.002 1.939 144.944 -39.491
202 LEU 52 93.226 33.207 1.939 144.859 -43.563
203 ALA 53 92.952 41.841 0.743 129.419 -76.190
204 ALA 54 92.717 35.256 0.743 129.353 -76.202
205 ALA 55 92.769 40.465 0.743 129.601 -76.431
206 GLY 56 92.956 39.443 0.000 0.000 0.000
207 ARG 57 140.321 160.372 3.020 134.667 160.327
208 GLU 58 93.403 31.093 2.254 132.474 -90.958
209 SER 59 93.320 40.600 1.150 115.852 -75.846
210 ILE 60 92.063 36.329 1.776 141.637 -87.644
211 LYS 61 89.586 45.768 2.541 137.652 -111.771
212 ALA 62 92.263 42.608 0.743 129.354 -76.156
213 TYR 63 92.412 36.284 2.484 136.713 -133.058
214 LEU 64 91.558 42.842 1.939 146.289 -41.196
215 LYS 65 92.539 39.308 2.541 139.670 -89.062
216 LYS 66 93.151 37.228 2.541 136.729 -92.908
217 GLU 67 92.767 41.808 2.254 128.959 -103.049
218 ILE 68 93.053 43.210 1.776 139.465 -83.158
219 LYS 69 90.279 49.968 2.541 136.224 -92.532
220 LYS 70 93.323 45.571 2.541 136.643 -90.398
221 LYS 71 94.080 50.278 2.541 139.051 -99.302
222 D 72 94.195 61.768 0.000 0.000 0.000
223 Energy evaluation or minimization calculation.
225 Conformations will be energy-minimized.
226 ********************************************************************************
229 Virtual-chain energies:
231 EVDW= -2.712994E+02 WEIGHT= 1.000000D+00 (SC-SC)
232 EVDW2= 3.502567E+02 WEIGHT= 7.236400D-01 (SC-p)
233 EES= -1.616312E+02 WEIGHT= 1.108900D+00 (p-p)
234 EBE= -1.625655E+02 WEIGHT= 6.870200D-01 (bending)
235 ESC= -7.044889E+01 WEIGHT= 1.798880D+00 (SC local)
236 ETORS= 5.546227E+01 WEIGHT= 3.056200D-01 (torsional)
237 ETORSD= -9.728097E+00 WEIGHT= 0.000000D+00 (double torsional)
238 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
239 ECORR4= -8.907367E+01 WEIGHT= 1.096160D+00 (multi-body)
240 ECORR5= 1.877289E+02 WEIGHT= 1.745200D-01 (multi-body)
241 ECORR6= -1.493505E+02 WEIGHT= 3.687800D-01 (multi-body)
242 EELLO= -2.092072E+01 WEIGHT= 1.950800D-01 (electrostatic-local)
243 ETURN3= 5.277075E+01 WEIGHT= 0.000000D+00 (turns, 3rd order)
244 ETURN4= -3.450548E+01 WEIGHT= 5.558800D-01 (turns, 4th order)
245 ETURN6= -7.187023E+00 WEIGHT= 1.153900D-01 (turns, 6th order)
246 EDIHC= 0.000000E+00 (dihedral angle constraints)
247 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
248 ETOT= -5.625825E+02 (total)
413 Constants of electrostatic interaction energy expression.
414 1 1 0.2149E+08 -0.5117E+04 -0.1306E+04 0.3727E+01
415 1 2 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
416 2 1 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
417 2 2 0.3800E+08 -0.9344E+04 -0.3348E+03 0.5127E+01
418 Total average electrostatic energy: -115.223074360351
419 VDW energy between peptide-group centers: -45.6776217326464
421 Electrostatic contacts before pruning:
422 1 GLY 2 ARG 4 -0.94978
423 2 GLY 2 ALA 5 -0.60564
424 3 LYS 3 ALA 5 -1.19104
425 4 LYS 3 VAL 6 -0.81620
426 5 ARG 4 VAL 6 -1.14432
427 6 ARG 4 ILE 7 -0.78863
428 7 ALA 5 ILE 7 -1.29800
429 8 ALA 5 ALA 8 -0.81708
430 9 VAL 6 ALA 8 -1.28422
431 10 VAL 6 TRP 9 -0.87779
432 11 ILE 7 TRP 9 -1.30294
433 12 ILE 7 MET 10 -1.01785
434 13 ALA 8 MET 10 -1.26053
435 14 ALA 8 ALA 11 -0.79749
436 15 TRP 9 ALA 11 -1.13598
437 16 TRP 9 LYS 12 -0.61088
438 17 MET 10 LYS 12 -1.06038
439 18 MET 10 GLU 13 -0.64757
440 19 ALA 11 GLU 13 -1.07770
441 20 ALA 11 PHE 14 -0.38427
442 21 PHE 14 ILE 16 -0.55985
443 22 ILE 16 ALA 18 -0.88099
444 23 ILE 16 ALA 19 -0.56656
445 24 PRO 17 ALA 19 -1.08749
446 25 PRO 17 VAL 20 -0.84702
447 26 ALA 18 VAL 20 -1.15314
448 27 VAL 20 GLY 22 -0.91444
449 28 VAL 20 THR 23 -0.56368
450 29 ALA 21 THR 23 -1.22637
451 30 ALA 21 VAL 24 -0.80439
452 31 GLY 22 VAL 24 -1.05327
453 32 GLY 22 LEU 25 -0.73847
454 33 THR 23 LEU 25 -1.10635
455 34 THR 23 ASN 26 -0.83789
456 35 THR 23 VAL 27 -0.33722
457 36 VAL 24 ASN 26 -1.18943
458 37 VAL 24 VAL 27 -0.97750
459 38 VAL 24 VAL 28 -0.30094
460 39 LEU 25 VAL 27 -1.27019
461 40 LEU 25 VAL 28 -0.83463
462 41 ASN 26 VAL 28 -1.06822
463 42 ASN 26 GLU 29 -0.54569
464 43 VAL 27 GLU 29 -0.95952
465 44 VAL 28 ALA 30 -0.75700
466 45 TRP 33 THR 35 -0.83048
467 46 TRP 33 THR 36 -0.59543
468 47 VAL 34 THR 36 -1.22677
469 48 VAL 34 ILE 37 -0.89503
470 49 THR 35 ILE 37 -1.19203
471 50 THR 35 VAL 38 -0.68953
472 51 THR 36 VAL 38 -1.18379
473 52 THR 36 SER 39 -0.64716
474 53 ILE 37 SER 39 -1.10325
475 54 ILE 37 ILE 40 -0.94411
476 55 ILE 37 LEU 41 -0.35930
477 56 VAL 38 ILE 40 -1.31113
478 57 VAL 38 LEU 41 -0.96600
479 58 VAL 38 THR 42 -0.30515
480 59 SER 39 LEU 41 -1.15850
481 60 SER 39 THR 42 -0.82128
482 61 ILE 40 THR 42 -1.21408
483 62 ILE 40 ALA 43 -0.73674
484 63 LEU 41 ALA 43 -1.06328
485 64 THR 42 VAL 44 -0.61825
486 65 VAL 44 GLY 48 -0.67892
487 66 GLY 45 GLY 47 -1.01182
488 67 GLY 45 GLY 48 -0.73108
489 68 SER 46 GLY 48 -0.87884
490 69 SER 46 LEU 49 -0.50575
491 70 GLY 47 LEU 49 -0.92070
492 71 GLY 47 SER 50 -0.67619
493 72 GLY 47 LEU 51 -0.38661
494 73 GLY 48 SER 50 -1.09669
495 74 GLY 48 LEU 51 -0.93816
496 75 GLY 48 LEU 52 -0.40932
497 76 LEU 49 LEU 51 -1.14410
498 77 LEU 49 LEU 52 -0.79307
499 78 SER 50 LEU 52 -1.07222
500 79 SER 50 ALA 53 -0.79970
501 80 LEU 51 ALA 53 -1.23140
502 81 LEU 51 ALA 54 -0.85967
503 82 LEU 52 ALA 54 -1.13414
504 83 LEU 52 ALA 55 -0.74670
505 84 ALA 53 ALA 55 -1.14297
506 85 GLY 56 GLU 58 -1.07073
507 86 GLY 56 SER 59 -0.79384
508 87 ARG 57 SER 59 -1.22524
509 88 ARG 57 ILE 60 -0.78259
510 89 GLU 58 ILE 60 -1.21355
511 90 GLU 58 LYS 61 -0.72596
512 91 SER 59 LYS 61 -1.28152
513 92 SER 59 ALA 62 -0.88897
514 93 ILE 60 ALA 62 -1.26670
515 94 ILE 60 TYR 63 -0.82790
516 95 LYS 61 TYR 63 -1.16054
517 96 LYS 61 LEU 64 -0.77272
518 97 ALA 62 LEU 64 -1.23289
519 98 ALA 62 LYS 65 -0.87512
520 99 TYR 63 LYS 65 -1.19005
521 100 TYR 63 LYS 66 -0.75331
522 101 LEU 64 LYS 66 -1.08529
523 102 LEU 64 GLU 67 -0.61765
524 103 LYS 65 GLU 67 -1.06165
525 104 LYS 65 ILE 68 -0.49473
526 105 LYS 66 ILE 68 -1.03167
527 106 LYS 66 LYS 69 -0.50013
528 107 GLU 67 LYS 69 -1.11677
529 108 GLU 67 LYS 70 -0.42737
530 109 ILE 68 LYS 70 -0.86176
532 Electrostatic contacts after pruning:
533 1 GLY 2 ARG 4 -0.94978
534 2 GLY 2 ALA 5 -0.60564
535 3 LYS 3 ALA 5 -1.19104
536 4 LYS 3 VAL 6 -0.81620
537 5 ARG 4 VAL 6 -1.14432
538 6 ARG 4 ILE 7 -0.78863
539 7 ALA 5 ILE 7 -1.29800
540 8 ALA 5 ALA 8 -0.81708
541 9 VAL 6 ALA 8 -1.28422
542 10 VAL 6 TRP 9 -0.87779
543 11 ILE 7 TRP 9 -1.30294
544 12 ILE 7 MET 10 -1.01785
545 13 ALA 8 MET 10 -1.26053
546 14 ALA 8 ALA 11 -0.79749
547 15 TRP 9 ALA 11 -1.13598
548 16 TRP 9 LYS 12 -0.61088
549 17 MET 10 LYS 12 -1.06038
550 18 MET 10 GLU 13 -0.64757
551 19 ALA 11 GLU 13 -1.07770
552 20 ALA 11 PHE 14 -0.38427
553 21 PHE 14 ILE 16 -0.55985
554 22 ILE 16 ALA 18 -0.88099
555 23 ILE 16 ALA 19 -0.56656
556 24 PRO 17 ALA 19 -1.08749
557 25 PRO 17 VAL 20 -0.84702
558 26 ALA 18 VAL 20 -1.15314
559 27 VAL 20 GLY 22 -0.91444
560 28 VAL 20 THR 23 -0.56368
561 29 ALA 21 THR 23 -1.22637
562 30 ALA 21 VAL 24 -0.80439
563 31 GLY 22 VAL 24 -1.05327
564 32 GLY 22 LEU 25 -0.73847
565 33 THR 23 LEU 25 -1.10635
566 34 THR 23 ASN 26 -0.83789
567 35 THR 23 VAL 27 -0.33722
568 36 VAL 24 ASN 26 -1.18943
569 37 VAL 24 VAL 27 -0.97750
570 38 VAL 24 VAL 28 -0.30094
571 39 LEU 25 VAL 27 -1.27019
572 40 LEU 25 VAL 28 -0.83463
573 41 ASN 26 VAL 28 -1.06822
574 42 ASN 26 GLU 29 -0.54569
575 43 VAL 27 GLU 29 -0.95952
576 44 VAL 28 ALA 30 -0.75700
577 45 TRP 33 THR 35 -0.83048
578 46 TRP 33 THR 36 -0.59543
579 47 VAL 34 THR 36 -1.22677
580 48 VAL 34 ILE 37 -0.89503
581 49 THR 35 ILE 37 -1.19203
582 50 THR 35 VAL 38 -0.68953
583 51 THR 36 VAL 38 -1.18379
584 52 THR 36 SER 39 -0.64716
585 53 ILE 37 SER 39 -1.10325
586 54 ILE 37 ILE 40 -0.94411
587 55 ILE 37 LEU 41 -0.35930
588 56 VAL 38 ILE 40 -1.31113
589 57 VAL 38 LEU 41 -0.96600
590 58 VAL 38 THR 42 -0.30515
591 59 SER 39 LEU 41 -1.15850
592 60 SER 39 THR 42 -0.82128
593 61 ILE 40 THR 42 -1.21408
594 62 ILE 40 ALA 43 -0.73674
595 63 LEU 41 ALA 43 -1.06328
596 64 THR 42 VAL 44 -0.61825
597 65 VAL 44 GLY 48 -0.67892
598 66 GLY 45 GLY 47 -1.01182
599 67 GLY 45 GLY 48 -0.73108
600 68 SER 46 GLY 48 -0.87884
601 69 SER 46 LEU 49 -0.50575
602 70 GLY 47 LEU 49 -0.92070
603 71 GLY 47 SER 50 -0.67619
604 72 GLY 47 LEU 51 -0.38661
605 73 GLY 48 SER 50 -1.09669
606 74 GLY 48 LEU 51 -0.93816
607 75 GLY 48 LEU 52 -0.40932
608 76 LEU 49 LEU 51 -1.14410
609 77 LEU 49 LEU 52 -0.79307
610 78 SER 50 LEU 52 -1.07222
611 79 SER 50 ALA 53 -0.79970
612 80 LEU 51 ALA 53 -1.23140
613 81 LEU 51 ALA 54 -0.85967
614 82 LEU 52 ALA 54 -1.13414
615 83 LEU 52 ALA 55 -0.74670
616 84 ALA 53 ALA 55 -1.14297
617 85 GLY 56 GLU 58 -1.07073
618 86 GLY 56 SER 59 -0.79384
619 87 ARG 57 SER 59 -1.22524
620 88 ARG 57 ILE 60 -0.78259
621 89 GLU 58 ILE 60 -1.21355
622 90 GLU 58 LYS 61 -0.72596
623 91 SER 59 LYS 61 -1.28152
624 92 SER 59 ALA 62 -0.88897
625 93 ILE 60 ALA 62 -1.26670
626 94 ILE 60 TYR 63 -0.82790
627 95 LYS 61 TYR 63 -1.16054
628 96 LYS 61 LEU 64 -0.77272
629 97 ALA 62 LEU 64 -1.23289
630 98 ALA 62 LYS 65 -0.87512
631 99 TYR 63 LYS 65 -1.19005
632 100 TYR 63 LYS 66 -0.75331
633 101 LEU 64 LYS 66 -1.08529
634 102 LEU 64 GLU 67 -0.61765
635 103 LYS 65 GLU 67 -1.06165
636 104 LYS 65 ILE 68 -0.49473
637 105 LYS 66 ILE 68 -1.03167
638 106 LYS 66 LYS 69 -0.50013
639 107 GLU 67 LYS 69 -1.11677
640 108 GLU 67 LYS 70 -0.42737
641 109 ILE 68 LYS 70 -0.86176
820 Constants of electrostatic interaction energy expression.
821 1 1 0.2149E+08 -0.5117E+04 -0.1306E+04 0.3727E+01
822 1 2 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
823 2 1 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
824 2 2 0.3800E+08 -0.9344E+04 -0.3348E+03 0.5127E+01
825 Total average electrostatic energy: -114.963680098265
826 VDW energy between peptide-group centers: -45.6890298948044
828 Electrostatic contacts before pruning:
829 1 GLY 2 ARG 4 -0.95303
830 2 GLY 2 ALA 5 -0.60673
831 3 LYS 3 ALA 5 -1.18771
832 4 LYS 3 VAL 6 -0.81562
833 5 ARG 4 VAL 6 -1.14695
834 6 ARG 4 ILE 7 -0.78971
835 7 ALA 5 ILE 7 -1.29739
836 8 ALA 5 ALA 8 -0.82111
837 9 VAL 6 ALA 8 -1.29100
838 10 VAL 6 TRP 9 -0.87988
839 11 ILE 7 TRP 9 -1.30082
840 12 ILE 7 MET 10 -1.01070
841 13 ALA 8 MET 10 -1.25950
842 14 ALA 8 ALA 11 -0.80037
843 15 TRP 9 ALA 11 -1.13866
844 16 TRP 9 LYS 12 -0.61591
845 17 MET 10 LYS 12 -1.06021
846 18 MET 10 GLU 13 -0.64428
847 19 ALA 11 GLU 13 -1.07459
848 20 ALA 11 PHE 14 -0.38593
849 21 PHE 14 ILE 16 -0.56379
850 22 ILE 16 ALA 18 -0.80280
851 23 ILE 16 ALA 19 -0.53370
852 24 PRO 17 ALA 19 -1.12501
853 25 PRO 17 VAL 20 -0.81486
854 26 ALA 18 VAL 20 -1.07718
855 27 VAL 20 GLY 22 -0.91280
856 28 VAL 20 THR 23 -0.56534
857 29 ALA 21 THR 23 -1.22649
858 30 ALA 21 VAL 24 -0.80764
859 31 GLY 22 VAL 24 -1.05143
860 32 GLY 22 LEU 25 -0.73681
861 33 THR 23 LEU 25 -1.10748
862 34 THR 23 ASN 26 -0.84142
863 35 THR 23 VAL 27 -0.33515
864 36 VAL 24 ASN 26 -1.19836
865 37 VAL 24 VAL 27 -0.98685
866 38 VAL 24 VAL 28 -0.30007
867 39 LEU 25 VAL 27 -1.27691
868 40 LEU 25 VAL 28 -0.83719
869 41 ASN 26 VAL 28 -1.06933
870 42 ASN 26 GLU 29 -0.54488
871 43 VAL 27 GLU 29 -0.95846
872 44 VAL 28 ALA 30 -0.75601
873 45 TRP 33 THR 35 -0.82944
874 46 TRP 33 THR 36 -0.59483
875 47 VAL 34 THR 36 -1.22743
876 48 VAL 34 ILE 37 -0.89320
877 49 THR 35 ILE 37 -1.18869
878 50 THR 35 VAL 38 -0.68516
879 51 THR 36 VAL 38 -1.18120
880 52 THR 36 SER 39 -0.64739
881 53 ILE 37 SER 39 -1.10449
882 54 ILE 37 ILE 40 -0.94510
883 55 ILE 37 LEU 41 -0.35894
884 56 VAL 38 ILE 40 -1.30888
885 57 VAL 38 LEU 41 -0.96008
886 58 VAL 38 THR 42 -0.30681
887 59 SER 39 LEU 41 -1.15312
888 60 SER 39 THR 42 -0.82170
889 61 ILE 40 THR 42 -1.21442
890 62 ILE 40 ALA 43 -0.73696
891 63 LEU 41 ALA 43 -1.05873
892 64 THR 42 VAL 44 -0.61381
893 65 VAL 44 GLY 48 -0.68107
894 66 GLY 45 GLY 47 -1.00931
895 67 GLY 45 GLY 48 -0.71706
896 68 SER 46 GLY 48 -0.85786
897 69 SER 46 LEU 49 -0.48994
898 70 GLY 47 LEU 49 -0.91802
899 71 GLY 47 SER 50 -0.67413
900 72 GLY 47 LEU 51 -0.38381
901 73 GLY 48 SER 50 -1.09533
902 74 GLY 48 LEU 51 -0.93850
903 75 GLY 48 LEU 52 -0.40482
904 76 LEU 49 LEU 51 -1.15142
905 77 LEU 49 LEU 52 -0.80026
906 78 SER 50 LEU 52 -1.07885
907 79 SER 50 ALA 53 -0.79578
908 80 LEU 51 ALA 53 -1.22548
909 81 LEU 51 ALA 54 -0.86149
910 82 LEU 52 ALA 54 -1.14060
911 83 LEU 52 ALA 55 -0.74809
912 84 ALA 53 ALA 55 -1.13452
913 85 GLY 56 GLU 58 -1.06992
914 86 GLY 56 SER 59 -0.79425
915 87 ARG 57 SER 59 -1.22549
916 88 ARG 57 ILE 60 -0.78159
917 89 GLU 58 ILE 60 -1.21234
918 90 GLU 58 LYS 61 -0.72424
919 91 SER 59 LYS 61 -1.28128
920 92 SER 59 ALA 62 -0.88888
921 93 ILE 60 ALA 62 -1.26668
922 94 ILE 60 TYR 63 -0.82814
923 95 LYS 61 TYR 63 -1.15975
924 96 LYS 61 LEU 64 -0.77278
925 97 ALA 62 LEU 64 -1.23265
926 98 ALA 62 LYS 65 -0.87535
927 99 TYR 63 LYS 65 -1.18975
928 100 TYR 63 LYS 66 -0.75285
929 101 LEU 64 LYS 66 -1.08493
930 102 LEU 64 GLU 67 -0.61762
931 103 LYS 65 GLU 67 -1.06184
932 104 LYS 65 ILE 68 -0.49474
933 105 LYS 66 ILE 68 -1.03161
934 106 LYS 66 LYS 69 -0.50004
935 107 GLU 67 LYS 69 -1.11686
936 108 GLU 67 LYS 70 -0.42767
937 109 ILE 68 LYS 70 -0.86216
939 Electrostatic contacts after pruning:
940 1 GLY 2 ARG 4 -0.95303
941 2 GLY 2 ALA 5 -0.60673
942 3 LYS 3 ALA 5 -1.18771
943 4 LYS 3 VAL 6 -0.81562
944 5 ARG 4 VAL 6 -1.14695
945 6 ARG 4 ILE 7 -0.78971
946 7 ALA 5 ILE 7 -1.29739
947 8 ALA 5 ALA 8 -0.82111
948 9 VAL 6 ALA 8 -1.29100
949 10 VAL 6 TRP 9 -0.87988
950 11 ILE 7 TRP 9 -1.30082
951 12 ILE 7 MET 10 -1.01070
952 13 ALA 8 MET 10 -1.25950
953 14 ALA 8 ALA 11 -0.80037
954 15 TRP 9 ALA 11 -1.13866
955 16 TRP 9 LYS 12 -0.61591
956 17 MET 10 LYS 12 -1.06021
957 18 MET 10 GLU 13 -0.64428
958 19 ALA 11 GLU 13 -1.07459
959 20 ALA 11 PHE 14 -0.38593
960 21 PHE 14 ILE 16 -0.56379
961 22 ILE 16 ALA 18 -0.80280
962 23 ILE 16 ALA 19 -0.53370
963 24 PRO 17 ALA 19 -1.12501
964 25 PRO 17 VAL 20 -0.81486
965 26 ALA 18 VAL 20 -1.07718
966 27 VAL 20 GLY 22 -0.91280
967 28 VAL 20 THR 23 -0.56534
968 29 ALA 21 THR 23 -1.22649
969 30 ALA 21 VAL 24 -0.80764
970 31 GLY 22 VAL 24 -1.05143
971 32 GLY 22 LEU 25 -0.73681
972 33 THR 23 LEU 25 -1.10748
973 34 THR 23 ASN 26 -0.84142
974 35 THR 23 VAL 27 -0.33515
975 36 VAL 24 ASN 26 -1.19836
976 37 VAL 24 VAL 27 -0.98685
977 38 VAL 24 VAL 28 -0.30007
978 39 LEU 25 VAL 27 -1.27691
979 40 LEU 25 VAL 28 -0.83719
980 41 ASN 26 VAL 28 -1.06933
981 42 ASN 26 GLU 29 -0.54488
982 43 VAL 27 GLU 29 -0.95846
983 44 VAL 28 ALA 30 -0.75601
984 45 TRP 33 THR 35 -0.82944
985 46 TRP 33 THR 36 -0.59483
986 47 VAL 34 THR 36 -1.22743
987 48 VAL 34 ILE 37 -0.89320
988 49 THR 35 ILE 37 -1.18869
989 50 THR 35 VAL 38 -0.68516
990 51 THR 36 VAL 38 -1.18120
991 52 THR 36 SER 39 -0.64739
992 53 ILE 37 SER 39 -1.10449
993 54 ILE 37 ILE 40 -0.94510
994 55 ILE 37 LEU 41 -0.35894
995 56 VAL 38 ILE 40 -1.30888
996 57 VAL 38 LEU 41 -0.96008
997 58 VAL 38 THR 42 -0.30681
998 59 SER 39 LEU 41 -1.15312
999 60 SER 39 THR 42 -0.82170
1000 61 ILE 40 THR 42 -1.21442
1001 62 ILE 40 ALA 43 -0.73696
1002 63 LEU 41 ALA 43 -1.05873
1003 64 THR 42 VAL 44 -0.61381
1004 65 VAL 44 GLY 48 -0.68107
1005 66 GLY 45 GLY 47 -1.00931
1006 67 GLY 45 GLY 48 -0.71706
1007 68 SER 46 GLY 48 -0.85786
1008 69 SER 46 LEU 49 -0.48994
1009 70 GLY 47 LEU 49 -0.91802
1010 71 GLY 47 SER 50 -0.67413
1011 72 GLY 47 LEU 51 -0.38381
1012 73 GLY 48 SER 50 -1.09533
1013 74 GLY 48 LEU 51 -0.93850
1014 75 GLY 48 LEU 52 -0.40482
1015 76 LEU 49 LEU 51 -1.15142
1016 77 LEU 49 LEU 52 -0.80026
1017 78 SER 50 LEU 52 -1.07885
1018 79 SER 50 ALA 53 -0.79578
1019 80 LEU 51 ALA 53 -1.22548
1020 81 LEU 51 ALA 54 -0.86149
1021 82 LEU 52 ALA 54 -1.14060
1022 83 LEU 52 ALA 55 -0.74809
1023 84 ALA 53 ALA 55 -1.13452
1024 85 GLY 56 GLU 58 -1.06992
1025 86 GLY 56 SER 59 -0.79425
1026 87 ARG 57 SER 59 -1.22549
1027 88 ARG 57 ILE 60 -0.78159
1028 89 GLU 58 ILE 60 -1.21234
1029 90 GLU 58 LYS 61 -0.72424
1030 91 SER 59 LYS 61 -1.28128
1031 92 SER 59 ALA 62 -0.88888
1032 93 ILE 60 ALA 62 -1.26668
1033 94 ILE 60 TYR 63 -0.82814
1034 95 LYS 61 TYR 63 -1.15975
1035 96 LYS 61 LEU 64 -0.77278
1036 97 ALA 62 LEU 64 -1.23265
1037 98 ALA 62 LYS 65 -0.87535
1038 99 TYR 63 LYS 65 -1.18975
1039 100 TYR 63 LYS 66 -0.75285
1040 101 LEU 64 LYS 66 -1.08493
1041 102 LEU 64 GLU 67 -0.61762
1042 103 LYS 65 GLU 67 -1.06184
1043 104 LYS 65 ILE 68 -0.49474
1044 105 LYS 66 ILE 68 -1.03161
1045 106 LYS 66 LYS 69 -0.50004
1046 107 GLU 67 LYS 69 -1.11686
1047 108 GLU 67 LYS 70 -0.42767
1048 109 ILE 68 LYS 70 -0.86216
1063 Virtual-chain energies:
1065 EVDW= -2.712517E+02 WEIGHT= 1.000000D+00 (SC-SC)
1066 EVDW2= 3.496912E+02 WEIGHT= 7.236400D-01 (SC-p)
1067 EES= -1.613958E+02 WEIGHT= 1.108900D+00 (p-p)
1068 EBE= -1.625695E+02 WEIGHT= 6.870200D-01 (bending)
1069 ESC= -7.049455E+01 WEIGHT= 1.798880D+00 (SC local)
1070 ETORS= 5.540373E+01 WEIGHT= 3.056200D-01 (torsional)
1071 ETORSD= -9.943373E+00 WEIGHT= 0.000000D+00 (double torsional)
1072 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
1073 ECORR4= -8.891371E+01 WEIGHT= 1.096160D+00 (multi-body)
1074 ECORR5= 1.879222E+02 WEIGHT= 1.745200D-01 (multi-body)
1075 ECORR6= -1.496105E+02 WEIGHT= 3.687800D-01 (multi-body)
1076 EELLO= -2.094597E+01 WEIGHT= 1.950800D-01 (electrostatic-local)
1077 ETURN3= 5.273466E+01 WEIGHT= 0.000000D+00 (turns, 3rd order)
1078 ETURN4= -3.447906E+01 WEIGHT= 5.558800D-01 (turns, 4th order)
1079 ETURN6= -7.169264E+00 WEIGHT= 1.153900D-01 (turns, 6th order)
1080 EDIHC= 0.000000E+00 (dihedral angle constraints)
1081 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
1082 ETOT= -5.626607E+02 (total)
1084 Geometry of the virtual chain.
1085 Res Theta Phi Dsc Alpha Omega
1086 D 1 0.000 0.000 0.000 0.000 0.000
1087 GLY 2 0.000 0.000 0.000 0.000 0.000
1088 LYS 3 94.503 0.000 2.541 139.486 -80.136
1089 ARG 4 93.681 61.051 3.020 138.613 -103.400
1090 ALA 5 92.880 47.085 0.743 129.461 -76.259
1091 VAL 6 92.563 37.989 1.410 142.152 -73.080
1092 ILE 7 93.033 39.571 1.776 140.626 -91.313
1093 ALA 8 88.997 41.496 0.743 129.377 -76.246
1094 TRP 9 91.955 44.259 2.605 119.023 -39.953
1095 MET 10 92.152 36.253 2.142 138.105 -92.103
1096 ALA 11 92.223 37.409 0.743 129.389 -76.263
1097 LYS 12 92.240 42.693 2.541 137.749 -100.247
1098 GLU 13 93.218 44.106 2.254 129.593 -91.119
1099 PHE 14 94.329 38.306 2.299 157.438 171.622
1100 GLY 15 128.558 13.824 0.000 0.000 0.000
1101 ILE 16 95.017 -148.059 1.776 136.259 -86.047
1102 PRO 17 92.927 68.271 1.345 100.521 -109.861
1103 ALA 18 92.429 71.908 0.743 129.466 -76.331
1104 ALA 19 92.561 58.176 0.743 129.495 -76.259
1105 VAL 20 92.673 30.674 1.410 142.454 -73.871
1106 ALA 21 93.196 42.327 0.743 129.525 -76.324
1107 GLY 22 92.741 112.715 0.000 0.000 0.000
1108 THR 23 92.112 52.661 1.393 141.667 -73.968
1109 VAL 24 93.549 35.506 1.410 142.270 -73.490
1110 LEU 25 93.872 39.885 1.939 149.799 -124.100
1111 ASN 26 93.689 36.490 1.684 142.079 -131.696
1112 VAL 27 91.632 37.767 1.410 141.386 -73.089
1113 VAL 28 93.121 35.582 1.410 142.163 -74.866
1114 GLU 29 93.780 40.230 2.254 132.892 -91.784
1115 ALA 30 93.004 46.314 0.743 129.477 -76.297
1116 GLY 31 92.589 59.723 0.000 0.000 0.000
1117 GLY 32 126.596 67.268 0.000 0.000 0.000
1118 TRP 33 96.358 -110.797 2.605 157.983 149.145
1119 VAL 34 122.722 61.411 1.410 143.005 -73.854
1120 THR 35 94.119 149.622 1.393 141.855 -74.404
1121 THR 36 94.011 50.652 1.393 141.975 -73.883
1122 ILE 37 93.219 30.850 1.776 136.771 -83.036
1123 VAL 38 89.834 43.650 1.410 142.253 -74.593
1124 SER 39 93.044 44.370 1.150 115.610 -76.485
1125 ILE 40 92.462 41.848 1.776 141.791 -86.649
1126 LEU 41 93.433 30.677 1.939 143.060 -47.534
1127 THR 42 91.290 41.385 1.393 141.570 -74.371
1128 ALA 43 93.718 37.804 0.743 129.696 -76.338
1129 VAL 44 92.844 41.603 1.410 142.912 -74.026
1130 GLY 45 94.450 65.750 0.000 0.000 0.000
1131 SER 46 149.122 -173.677 1.150 116.693 -76.694
1132 GLY 47 96.491 1.297 0.000 0.000 0.000
1133 GLY 48 96.761 24.700 0.000 0.000 0.000
1134 LEU 49 95.174 40.242 1.939 146.293 -41.149
1135 SER 50 94.302 42.436 1.150 116.160 -76.010
1136 LEU 51 94.680 33.146 1.939 144.902 -39.596
1137 LEU 52 93.139 33.308 1.939 144.864 -43.581
1138 ALA 53 92.924 41.785 0.743 129.397 -76.178
1139 ALA 54 92.722 35.613 0.743 129.362 -76.202
1140 ALA 55 92.807 40.046 0.743 129.599 -76.434
1141 GLY 56 92.982 39.697 0.000 0.000 0.000
1142 ARG 57 140.169 160.085 3.020 134.746 160.259
1143 GLU 58 93.427 31.180 2.254 132.472 -90.957
1144 SER 59 93.320 40.583 1.150 115.859 -75.861
1145 ILE 60 92.067 36.306 1.776 141.635 -87.618
1146 LYS 61 89.580 45.820 2.541 137.652 -111.759
1147 ALA 62 92.266 42.625 0.743 129.355 -76.155
1148 TYR 63 92.417 36.262 2.484 136.706 -133.052
1149 LEU 64 91.575 42.826 1.939 146.299 -41.198
1150 LYS 65 92.536 39.284 2.541 139.670 -89.051
1151 LYS 66 93.159 37.230 2.541 136.729 -92.898
1152 GLU 67 92.766 41.810 2.254 128.960 -103.082
1153 ILE 68 93.051 43.207 1.776 139.465 -83.160
1154 LYS 69 90.279 49.974 2.541 136.224 -92.533
1155 LYS 70 93.320 45.572 2.541 136.643 -90.401
1156 LYS 71 94.080 50.262 2.541 139.053 -99.323
1157 D 72 94.195 61.762 0.000 0.000 0.000
1158 SUMSL return code: 4
1159 # of energy evaluations: 387
1160 # of energy evaluations/sec: 20.313
1161 Processor 0 is finishing work.
1162 Total time 19.1210340000000 sec