1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 4P5_iter33_3_i3.inp
5 Output file : 4P5_iter33_3_i3.out_GB000
7 Sidechain potential file : ../../PARAM/sc_GB_opt.4P5_iter33_3r
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: 2.737 Welec: 0.068 Wel_loc 1.601 Wstrain: 1.000
61 Wtor: 2.995 Wtor_d: 2.897 Wang: 4.155 Wscloc: 0.168 Wcorr: 1.990
63 Wcorr5: 0.000 Wcorr6: 0.000 Wturn3: 2.364 Wturn4: 1.341 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 2.142 135.999 -74.803
143 THR 3 91.570 0.000 1.393 133.104 -91.424
144 PRO 4 124.508 61.170 1.345 104.717 -73.296
145 ALA 5 116.919 -82.902 0.743 143.127 -103.303
146 VAL 6 129.538 -131.284 1.410 144.616 -73.967
147 THR 7 128.270 -117.230 1.393 164.167 -16.435
148 THR 8 129.861 -160.556 1.393 162.313 -157.203
149 TYR 9 127.240 -135.783 2.484 149.081 19.203
150 LYS 10 126.590 -161.342 2.541 144.943 -76.921
151 LEU 11 93.429 -165.432 1.939 165.739 -116.423
152 VAL 12 115.466 24.737 1.410 172.426 -66.891
153 ILE 13 123.912 -149.742 1.776 167.059 -137.389
154 ASN 14 124.685 -118.419 1.684 164.065 -28.212
155 GLY 15 102.087 -164.285 0.000 0.000 0.000
156 LYS 16 93.523 -66.101 2.541 106.167 59.833
157 THR 17 93.497 -15.837 1.393 146.152 -86.836
158 LEU 18 125.758 86.926 1.939 164.418 175.446
159 LYS 19 124.123 -121.841 2.541 154.767 -92.371
160 GLY 20 130.655 -168.363 0.000 161.058 -12.310
161 GLU 21 126.527 -86.311 2.254 115.868 19.357
162 THR 22 117.622 -11.873 1.393 165.599 -26.635
163 THR 23 136.236 -160.992 1.393 132.822 -68.171
164 THR 24 112.055 -163.158 1.393 139.859 -144.295
165 LYS 25 132.987 -165.824 2.541 173.081 -97.633
166 ALA 26 119.049 -131.449 0.743 129.668 -77.865
167 VAL 27 90.884 -102.615 1.410 144.717 -80.933
168 ASP 28 91.032 47.824 1.709 141.020 -137.633
169 ALA 29 89.739 42.136 0.743 123.912 -74.811
170 GLU 30 90.134 51.261 2.254 131.452 -51.164
171 THR 31 90.044 47.126 1.393 139.488 -107.323
172 ALA 32 91.507 40.697 0.743 129.052 -75.961
173 GLU 33 90.475 42.620 2.254 162.689 -47.566
174 LYS 34 89.964 43.714 2.541 132.829 -49.921
175 ALA 35 90.066 44.297 0.743 127.557 -75.306
176 PHE 36 90.317 42.241 2.299 139.948 -112.928
177 LYS 37 91.211 44.211 2.541 136.325 123.303
178 GLN 38 90.627 43.540 2.240 133.245 -89.876
179 TYR 39 90.758 56.556 2.484 118.276 -87.172
180 ALA 40 91.409 48.667 0.743 126.254 -74.229
181 ASN 41 91.273 96.156 1.684 134.411 -152.799
182 ASP 42 94.328 49.173 1.709 157.787 2.044
183 ASN 43 91.133 112.021 1.684 156.109 -43.847
184 GLY 44 90.209 -30.271 0.000 156.261 -44.286
185 VAL 45 92.874 -55.776 1.410 168.959 -31.691
186 ASP 46 126.748 11.970 1.709 133.092 -4.334
187 GLY 47 92.066 -126.908 0.000 163.297 -150.308
188 VAL 48 118.172 -47.432 1.410 92.099 -89.681
189 TRP 49 123.019 -37.151 2.605 147.321 -111.309
190 THR 50 127.273 -177.991 1.393 176.436 -50.443
191 TYR 51 126.761 -176.098 2.484 149.116 -177.494
192 ASP 52 130.572 -168.020 1.709 146.192 34.373
193 ASP 53 120.799 -165.692 1.709 145.714 -114.958
194 ALA 54 94.676 -171.787 0.743 129.696 -75.260
195 THR 55 90.448 101.760 1.393 138.736 -72.619
196 LYS 56 90.633 -13.778 2.541 152.443 -135.330
197 THR 57 101.517 -75.102 1.393 161.984 2.164
198 PHE 58 127.486 -176.743 2.299 167.433 -177.513
199 THR 59 133.537 -164.346 1.393 159.066 0.241
200 VAL 60 123.025 -172.263 1.410 165.047 54.495
201 THR 61 114.568 -176.032 1.393 136.560 -152.152
202 GLU 62 127.833 -159.268 2.254 140.673 -152.187
203 D 63 118.450 -109.755 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= -3.389056E+02 WEIGHT= 1.000000D+00 (SC-SC)
213 EVDW2= 3.326819E+02 WEIGHT= 2.736840D+00 (SC-p)
214 EES= -1.600149E+02 WEIGHT= 6.833000D-02 (p-p)
215 EBE= -9.901605E+01 WEIGHT= 4.155260D+00 (bending)
216 ESC= 1.194488E+02 WEIGHT= 1.676100D-01 (SC local)
217 ETORS= 4.913693E+01 WEIGHT= 2.995460D+00 (torsional)
218 ETORSD= -2.098770E+00 WEIGHT= 2.897200D+00 (double torsional)
219 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
220 ECORR4= -4.299522E+02 WEIGHT= 1.989890D+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= -2.309411E+02 WEIGHT= 1.600720D+00 (electrostatic-local)
224 ETURN3= 7.158250E+01 WEIGHT= 2.363510D+00 (turns, 3rd order)
225 ETURN4= -1.296630E+00 WEIGHT= 1.340510D+00 (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= -7.474335E+02 (total)
360 PRO 4 ALA 5 VAL 6 THR 7 THR 8 TYR 9 LYS 10 LEU 11 VAL 12 ILE 13 ASN 14
361 ALA 26 LYS 25 THR 24 THR 23 THR 22 GLU 21 GLY 20 LYS 19 LEU 18 THR 17 LYS 16
366 GLY 47 VAL 48 TRP 49 THR 50 TYR 51 ASP 52 ASP 53
367 THR 61 VAL 60 THR 59 PHE 58 THR 57 LYS 56 THR 55
368 Constants of electrostatic interaction energy expression.
369 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
370 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
371 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
372 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
373 Total average electrostatic energy: -85.3917827207449
374 VDW energy between peptide-group centers: -84.6871334469428
376 Electrostatic contacts before pruning:
377 1 ALA 5 LYS 25 -1.43188
378 2 VAL 6 THR 23 -0.33654
379 3 VAL 6 THR 24 -2.25271
380 4 VAL 6 LYS 25 -0.60013
381 5 THR 7 THR 23 -2.18736
382 6 THR 7 LYS 56 -1.53590
383 7 THR 8 THR 22 -2.34329
384 8 THR 8 THR 23 -0.40849
385 9 THR 8 THR 57 -1.78578
386 10 TYR 9 GLU 21 -1.53512
387 11 TYR 9 PHE 58 -1.07932
388 12 LYS 10 GLY 20 -0.77187
389 13 LYS 10 GLU 21 -0.48502
390 14 LYS 10 THR 59 -0.36510
391 15 LEU 11 LEU 18 -0.58432
392 16 LEU 11 LYS 19 -1.20819
393 17 LEU 11 GLY 20 -0.67080
394 18 LEU 11 GLU 21 -0.46266
395 19 VAL 12 LEU 18 -1.88396
396 20 ILE 13 LYS 16 -0.40203
397 21 ILE 13 THR 17 -1.58689
398 22 ILE 13 LEU 18 -0.60217
399 23 ASN 14 LYS 16 -1.47215
400 24 THR 24 ASP 28 -0.49442
401 25 LYS 25 VAL 27 -1.14966
402 26 LYS 25 ASP 28 -0.68408
403 27 ALA 26 ASP 28 -1.35943
404 28 ALA 26 ALA 29 -0.64512
405 29 VAL 27 ALA 29 -1.16739
406 30 VAL 27 GLU 30 -0.54248
407 31 ASP 28 GLU 30 -1.26062
408 32 ASP 28 THR 31 -0.77089
409 33 ALA 29 THR 31 -1.34887
410 34 ALA 29 ALA 32 -0.84567
411 35 GLU 30 ALA 32 -1.27444
412 36 GLU 30 GLU 33 -0.79599
413 37 THR 31 GLU 33 -1.33745
414 38 THR 31 LYS 34 -0.79731
415 39 ALA 32 LYS 34 -1.34647
416 40 ALA 32 ALA 35 -0.84231
417 41 GLU 33 ALA 35 -1.38117
418 42 GLU 33 PHE 36 -0.80629
419 43 LYS 34 PHE 36 -1.26034
420 44 LYS 34 LYS 37 -0.72755
421 45 ALA 35 LYS 37 -1.25975
422 46 ALA 35 GLN 38 -0.46008
423 47 PHE 36 GLN 38 -0.96902
424 48 PHE 36 TYR 39 -0.37802
425 49 LYS 37 TYR 39 -1.11687
426 50 TYR 39 ASN 41 -0.95115
427 51 TYR 39 VAL 45 -0.61159
428 52 ALA 40 GLY 44 -1.35882
429 53 ASN 41 ASN 43 -1.63243
430 54 ASN 41 GLY 44 -0.72484
431 55 ASP 42 GLY 44 -0.91749
432 56 ASP 42 VAL 45 -0.40941
433 57 GLY 47 THR 61 -0.48959
434 58 VAL 48 VAL 60 -1.66921
435 59 TRP 49 THR 59 -2.02101
436 60 THR 50 PHE 58 -2.07385
437 61 TYR 51 THR 57 -2.14937
438 62 ASP 52 LYS 56 -1.91131
439 63 ASP 53 THR 55 -2.00569
440 64 ASP 53 LYS 56 -0.39844
442 Electrostatic contacts after pruning:
443 1 ALA 5 LYS 25 -1.43188
444 2 VAL 6 THR 24 -2.25271
445 3 THR 7 THR 23 -2.18736
446 4 THR 7 LYS 56 -1.53590
447 5 THR 8 THR 22 -2.34329
448 6 THR 8 THR 57 -1.78578
449 7 TYR 9 GLU 21 -1.53512
450 8 TYR 9 PHE 58 -1.07932
451 9 LYS 10 GLY 20 -0.77187
452 10 LYS 10 THR 59 -0.36510
453 11 LEU 11 LYS 19 -1.20819
454 12 VAL 12 LEU 18 -1.88396
455 13 ILE 13 THR 17 -1.58689
456 14 ASN 14 LYS 16 -1.47215
457 15 THR 24 ASP 28 -0.49442
458 16 LYS 25 VAL 27 -1.14966
459 17 LYS 25 ASP 28 -0.68408
460 18 ALA 26 ASP 28 -1.35943
461 19 ALA 26 ALA 29 -0.64512
462 20 VAL 27 ALA 29 -1.16739
463 21 VAL 27 GLU 30 -0.54248
464 22 ASP 28 GLU 30 -1.26062
465 23 ASP 28 THR 31 -0.77089
466 24 ALA 29 THR 31 -1.34887
467 25 ALA 29 ALA 32 -0.84567
468 26 GLU 30 ALA 32 -1.27444
469 27 GLU 30 GLU 33 -0.79599
470 28 THR 31 GLU 33 -1.33745
471 29 THR 31 LYS 34 -0.79731
472 30 ALA 32 LYS 34 -1.34647
473 31 ALA 32 ALA 35 -0.84231
474 32 GLU 33 ALA 35 -1.38117
475 33 GLU 33 PHE 36 -0.80629
476 34 LYS 34 PHE 36 -1.26034
477 35 LYS 34 LYS 37 -0.72755
478 36 ALA 35 LYS 37 -1.25975
479 37 ALA 35 GLN 38 -0.46008
480 38 PHE 36 GLN 38 -0.96902
481 39 PHE 36 TYR 39 -0.37802
482 40 LYS 37 TYR 39 -1.11687
483 41 TYR 39 ASN 41 -0.95115
484 42 TYR 39 VAL 45 -0.61159
485 43 ALA 40 GLY 44 -1.35882
486 44 ASN 41 ASN 43 -1.63243
487 45 ASP 42 VAL 45 -0.40941
488 46 GLY 47 THR 61 -0.48959
489 47 VAL 48 VAL 60 -1.66921
490 48 TRP 49 THR 59 -2.02101
491 49 THR 50 PHE 58 -2.07385
492 50 TYR 51 THR 57 -2.14937
493 51 ASP 52 LYS 56 -1.91131
494 52 ASP 53 THR 55 -2.00569
495 parallel beta 1 6 10 55 59
496 antiparallel beta 2 4 14 25 15
497 antiparallel beta 3 38 41 45 42
498 antiparallel beta 4 46 53 61 54
506 #OVERLAPing residues 0
508 #OVERLAPing all corrected after 1 random generation
639 PRO 4 ALA 5 VAL 6 THR 7 THR 8 TYR 9 LYS 10 LEU 11 VAL 12 ILE 13 ASN 14
640 ALA 26 LYS 25 THR 24 THR 23 THR 22 GLU 21 GLY 20 LYS 19 LEU 18 THR 17 LYS 16
645 GLY 47 VAL 48 TRP 49 THR 50 TYR 51 ASP 52 ASP 53
646 THR 61 VAL 60 THR 59 PHE 58 THR 57 LYS 56 THR 55
647 Constants of electrostatic interaction energy expression.
648 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
649 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
650 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
651 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
652 Total average electrostatic energy: -85.3930730714055
653 VDW energy between peptide-group centers: -84.6870020629047
655 Electrostatic contacts before pruning:
656 1 ALA 5 LYS 25 -1.43196
657 2 VAL 6 THR 23 -0.33651
658 3 VAL 6 THR 24 -2.25271
659 4 VAL 6 LYS 25 -0.60009
660 5 THR 7 THR 23 -2.18729
661 6 THR 7 LYS 56 -1.53599
662 7 THR 8 THR 22 -2.34324
663 8 THR 8 THR 23 -0.40849
664 9 THR 8 THR 57 -1.78591
665 10 TYR 9 GLU 21 -1.53515
666 11 TYR 9 PHE 58 -1.07942
667 12 LYS 10 GLY 20 -0.77190
668 13 LYS 10 GLU 21 -0.48504
669 14 LYS 10 THR 59 -0.36513
670 15 LEU 11 LEU 18 -0.58429
671 16 LEU 11 LYS 19 -1.20819
672 17 LEU 11 GLY 20 -0.67083
673 18 LEU 11 GLU 21 -0.46269
674 19 VAL 12 LEU 18 -1.88395
675 20 ILE 13 LYS 16 -0.40201
676 21 ILE 13 THR 17 -1.58689
677 22 ILE 13 LEU 18 -0.60218
678 23 ASN 14 LYS 16 -1.47215
679 24 THR 24 ASP 28 -0.49451
680 25 LYS 25 VAL 27 -1.14979
681 26 LYS 25 ASP 28 -0.68410
682 27 ALA 26 ASP 28 -1.35935
683 28 ALA 26 ALA 29 -0.64522
684 29 VAL 27 ALA 29 -1.16763
685 30 VAL 27 GLU 30 -0.54263
686 31 ASP 28 GLU 30 -1.26062
687 32 ASP 28 THR 31 -0.77090
688 33 ALA 29 THR 31 -1.34894
689 34 ALA 29 ALA 32 -0.84569
690 35 GLU 30 ALA 32 -1.27442
691 36 GLU 30 GLU 33 -0.79596
692 37 THR 31 GLU 33 -1.33745
693 38 THR 31 LYS 34 -0.79731
694 39 ALA 32 LYS 34 -1.34648
695 40 ALA 32 ALA 35 -0.84231
696 41 GLU 33 ALA 35 -1.38114
697 42 GLU 33 PHE 36 -0.80625
698 43 LYS 34 PHE 36 -1.26030
699 44 LYS 34 LYS 37 -0.72751
700 45 ALA 35 LYS 37 -1.25972
701 46 ALA 35 GLN 38 -0.46006
702 47 PHE 36 GLN 38 -0.96900
703 48 PHE 36 TYR 39 -0.37802
704 49 LYS 37 TYR 39 -1.11690
705 50 TYR 39 ASN 41 -0.95118
706 51 TYR 39 VAL 45 -0.61165
707 52 ALA 40 GLY 44 -1.35888
708 53 ASN 41 ASN 43 -1.63246
709 54 ASN 41 GLY 44 -0.72486
710 55 ASP 42 GLY 44 -0.91750
711 56 ASP 42 VAL 45 -0.40941
712 57 GLY 47 THR 61 -0.48964
713 58 VAL 48 VAL 60 -1.66933
714 59 TRP 49 THR 59 -2.02109
715 60 THR 50 PHE 58 -2.07379
716 61 TYR 51 THR 57 -2.14932
717 62 ASP 52 LYS 56 -1.91125
718 63 ASP 53 THR 55 -2.00568
719 64 ASP 53 LYS 56 -0.39845
721 Electrostatic contacts after pruning:
722 1 ALA 5 LYS 25 -1.43196
723 2 VAL 6 THR 24 -2.25271
724 3 THR 7 THR 23 -2.18729
725 4 THR 7 LYS 56 -1.53599
726 5 THR 8 THR 22 -2.34324
727 6 THR 8 THR 57 -1.78591
728 7 TYR 9 GLU 21 -1.53515
729 8 TYR 9 PHE 58 -1.07942
730 9 LYS 10 GLY 20 -0.77190
731 10 LYS 10 THR 59 -0.36513
732 11 LEU 11 LYS 19 -1.20819
733 12 VAL 12 LEU 18 -1.88395
734 13 ILE 13 THR 17 -1.58689
735 14 ASN 14 LYS 16 -1.47215
736 15 THR 24 ASP 28 -0.49451
737 16 LYS 25 VAL 27 -1.14979
738 17 LYS 25 ASP 28 -0.68410
739 18 ALA 26 ASP 28 -1.35935
740 19 ALA 26 ALA 29 -0.64522
741 20 VAL 27 ALA 29 -1.16763
742 21 VAL 27 GLU 30 -0.54263
743 22 ASP 28 GLU 30 -1.26062
744 23 ASP 28 THR 31 -0.77090
745 24 ALA 29 THR 31 -1.34894
746 25 ALA 29 ALA 32 -0.84569
747 26 GLU 30 ALA 32 -1.27442
748 27 GLU 30 GLU 33 -0.79596
749 28 THR 31 GLU 33 -1.33745
750 29 THR 31 LYS 34 -0.79731
751 30 ALA 32 LYS 34 -1.34648
752 31 ALA 32 ALA 35 -0.84231
753 32 GLU 33 ALA 35 -1.38114
754 33 GLU 33 PHE 36 -0.80625
755 34 LYS 34 PHE 36 -1.26030
756 35 LYS 34 LYS 37 -0.72751
757 36 ALA 35 LYS 37 -1.25972
758 37 ALA 35 GLN 38 -0.46006
759 38 PHE 36 GLN 38 -0.96900
760 39 PHE 36 TYR 39 -0.37802
761 40 LYS 37 TYR 39 -1.11690
762 41 TYR 39 ASN 41 -0.95118
763 42 TYR 39 VAL 45 -0.61165
764 43 ALA 40 GLY 44 -1.35888
765 44 ASN 41 ASN 43 -1.63246
766 45 ASP 42 VAL 45 -0.40941
767 46 GLY 47 THR 61 -0.48964
768 47 VAL 48 VAL 60 -1.66933
769 48 TRP 49 THR 59 -2.02109
770 49 THR 50 PHE 58 -2.07379
771 50 TYR 51 THR 57 -2.14932
772 51 ASP 52 LYS 56 -1.91125
773 52 ASP 53 THR 55 -2.00568
774 parallel beta 1 6 10 55 59
775 antiparallel beta 2 4 14 25 15
776 antiparallel beta 3 38 41 45 42
777 antiparallel beta 4 46 53 61 54
786 Virtual-chain energies:
788 EVDW= -3.389046E+02 WEIGHT= 1.000000D+00 (SC-SC)
789 EVDW2= 3.326876E+02 WEIGHT= 2.736840D+00 (SC-p)
790 EES= -1.600096E+02 WEIGHT= 6.833000D-02 (p-p)
791 EBE= -9.901593E+01 WEIGHT= 4.155260D+00 (bending)
792 ESC= 1.194436E+02 WEIGHT= 1.676100D-01 (SC local)
793 ETORS= 4.913734E+01 WEIGHT= 2.995460D+00 (torsional)
794 ETORSD= -2.099024E+00 WEIGHT= 2.897200D+00 (double torsional)
795 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
796 ECORR4= -4.299589E+02 WEIGHT= 1.989890D+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= -2.309446E+02 WEIGHT= 1.600720D+00 (electrostatic-local)
800 ETURN3= 7.158294E+01 WEIGHT= 2.363510D+00 (turns, 3rd order)
801 ETURN4= -1.296025E+00 WEIGHT= 1.340510D+00 (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= -7.474335E+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 2.142 135.997 -74.803
811 THR 3 91.570 0.000 1.393 133.105 -91.425
812 PRO 4 124.508 61.170 1.345 104.718 -73.295
813 ALA 5 116.919 -82.902 0.743 143.125 -103.303
814 VAL 6 129.538 -131.284 1.410 144.612 -73.966
815 THR 7 128.271 -117.233 1.393 164.168 -16.438
816 THR 8 129.862 -160.556 1.393 162.314 -157.197
817 TYR 9 127.239 -135.784 2.484 149.082 19.200
818 LYS 10 126.592 -161.342 2.541 144.945 -76.918
819 LEU 11 93.429 -165.432 1.939 165.739 -116.420
820 VAL 12 115.467 24.738 1.410 172.426 -66.890
821 ILE 13 123.912 -149.743 1.776 167.058 -137.382
822 ASN 14 124.685 -118.421 1.684 164.066 -28.212
823 GLY 15 102.088 -164.285 0.000 0.000 0.000
824 LYS 16 93.523 -66.101 2.541 106.167 59.833
825 THR 17 93.497 -15.837 1.393 146.151 -86.838
826 LEU 18 125.758 86.925 1.939 164.418 175.452
827 LYS 19 124.123 -121.842 2.541 154.767 -92.370
828 GLY 20 130.655 -168.363 0.000 161.058 -12.310
829 GLU 21 126.527 -86.312 2.254 115.868 19.358
830 THR 22 117.622 -11.872 1.393 165.598 -26.627
831 THR 23 136.237 -160.992 1.393 132.822 -68.171
832 THR 24 112.055 -163.158 1.393 139.860 -144.297
833 LYS 25 132.987 -165.823 2.541 173.085 -97.653
834 ALA 26 119.049 -131.451 0.743 129.668 -77.865
835 VAL 27 90.884 -102.610 1.410 144.716 -80.934
836 ASP 28 91.032 47.818 1.709 141.027 -137.590
837 ALA 29 89.738 42.141 0.743 123.910 -74.810
838 GLU 30 90.133 51.253 2.254 131.454 -51.164
839 THR 31 90.044 47.128 1.393 139.488 -107.313
840 ALA 32 91.507 40.696 0.743 129.053 -75.961
841 GLU 33 90.475 42.622 2.254 162.686 -47.551
842 LYS 34 89.964 43.714 2.541 132.828 -49.921
843 ALA 35 90.066 44.297 0.743 127.557 -75.306
844 PHE 36 90.317 42.241 2.299 139.950 -112.920
845 LYS 37 91.211 44.211 2.541 136.322 123.303
846 GLN 38 90.628 43.540 2.240 133.245 -89.875
847 TYR 39 90.758 56.557 2.484 118.275 -87.172
848 ALA 40 91.409 48.666 0.743 126.253 -74.229
849 ASN 41 91.273 96.157 1.684 134.411 -152.798
850 ASP 42 94.328 49.172 1.709 157.787 2.049
851 ASN 43 91.133 112.021 1.684 156.109 -43.847
852 GLY 44 90.209 -30.271 0.000 156.261 -44.286
853 VAL 45 92.874 -55.776 1.410 168.958 -31.693
854 ASP 46 126.749 11.971 1.709 133.092 -4.329
855 GLY 47 92.066 -126.909 0.000 163.297 -150.308
856 VAL 48 118.174 -47.432 1.410 92.098 -89.682
857 TRP 49 123.021 -37.153 2.605 147.318 -111.317
858 THR 50 127.274 -177.990 1.393 176.436 -50.436
859 TYR 51 126.760 -176.098 2.484 149.115 -177.498
860 ASP 52 130.573 -168.018 1.709 146.192 34.370
861 ASP 53 120.800 -165.692 1.709 145.715 -114.960
862 ALA 54 94.675 -171.786 0.743 129.697 -75.260
863 THR 55 90.448 101.760 1.393 138.737 -72.620
864 LYS 56 90.633 -13.778 2.541 152.440 -135.326
865 THR 57 101.515 -75.103 1.393 161.986 2.161
866 PHE 58 127.485 -176.742 2.299 167.434 -177.503
867 THR 59 133.537 -164.345 1.393 159.068 0.230
868 VAL 60 123.023 -172.263 1.410 165.048 54.453
869 THR 61 114.568 -176.032 1.393 136.556 -152.154
870 GLU 62 127.833 -159.266 2.254 140.673 -152.182
871 D 63 118.450 -109.755 0.000 0.000 0.000
873 # of energy evaluations: 143
874 # of energy evaluations/sec: 60.811
875 Processor 0 is finishing work.
876 Total time 2.39277900000000 sec