1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
5 Output file : protA.out_LJ000
7 Sidechain potential file : ../../PARAM/scinter_LJ.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_cryst.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 1565
20 compiled Thu Aug 28 00:17:08 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 = ${HOME}/UNRES/NEW/bin/unres_ifc6_cryst_to...
34 LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpic...
35 CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DC...
38 objectCSA = unres_CSA.o arcos.o cartprint.o cha...
39 ++++ End of compile info ++++
41 Potential is LJ , exponents are 6 12
42 Random seed: -3059743. -3059743
43 MPI: node= 0 iseed(4)= 0 0 -46
45 ran_num 0.273769376355290
51 Time limit (min): 60.0
53 ********************************************************************************
54 Options in energy minimization:
55 ********************************************************************************
56 MaxMin: 2000 MaxFun: 5000 TolF: 1.00000E-02 RTolF: 1.00000E-04
57 Compiled with -DMOMENT
58 Weights of energy terms:
59 Wsc: 1.000 Wscp: 1.000 Welec: 1.500 Wel_loc 0.000 Wstrain: 1.000
61 Wtor: 0.086 Wtor_d: 0.000 Wang: 0.104 Wscloc: 0.104 Wcorr: 1.500
63 Wcorr5: 0.000 Wcorr6: 0.000 Wturn3: 0.000 Wturn4: 0.000 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:
120 NZ_START= 2 NZ_END= 47
122 Initial geometry will be read in.
124 Geometry of the virtual chain.
125 Res Theta Phi Dsc Alpha Omega
126 D 1 0.000 0.000 0.000 0.000 0.000
127 GLN 2 0.000 0.000 2.240 125.231 -56.771
128 GLN 3 92.422 0.000 2.240 164.979 -160.455
129 ASN 4 94.654 102.663 1.684 107.681 -80.278
130 ALA 5 95.394 51.388 0.743 127.497 -73.910
131 PHE 6 92.468 38.789 2.299 124.280 -26.855
132 TYR 7 91.990 45.538 2.484 151.426 6.754
133 GLU 8 90.142 45.167 2.254 115.358 -61.732
134 ILE 9 88.963 46.966 1.776 133.666 -101.682
135 LEU 10 89.861 49.456 1.939 138.585 140.128
136 HIS 11 89.504 43.668 2.113 77.934 -100.285
137 LEU 12 85.177 57.088 1.939 123.131 -73.525
138 PRO 13 90.529 63.162 1.345 104.010 -119.457
139 ASN 14 90.662 149.401 1.684 98.795 -83.729
140 LEU 15 94.694 77.978 1.939 139.791 -40.442
141 ASN 16 93.996 90.459 1.684 152.520 -41.910
142 GLU 17 98.265 -57.812 2.254 124.364 118.805
143 GLU 18 92.330 -145.431 2.254 139.187 -83.184
144 GLN 19 91.230 56.267 2.240 120.042 -64.764
145 ARG 20 91.899 46.999 3.020 176.515 -160.347
146 ASN 21 93.766 39.835 1.684 142.631 -151.412
147 GLY 22 93.274 49.797 0.000 0.000 0.000
148 PHE 23 95.600 40.322 2.299 108.184 -87.589
149 ILE 24 94.753 36.892 1.776 166.279 169.892
150 GLN 25 90.828 43.222 2.240 101.254 -148.477
151 SER 26 87.701 53.948 1.150 104.111 -73.573
152 LEU 27 86.635 53.141 1.939 112.394 -13.366
153 LYS 28 90.453 52.544 2.541 143.243 -110.289
154 ASP 29 90.879 49.231 1.709 142.251 -129.944
155 ASP 30 92.500 45.147 1.709 110.789 -86.556
156 PRO 31 100.221 39.526 1.345 100.904 -129.033
157 SER 32 92.959 170.411 1.150 113.336 -78.525
158 GLN 33 93.251 62.808 2.240 91.410 -27.146
159 SER 34 92.622 52.159 1.150 113.336 -72.440
160 ALA 35 94.520 122.246 0.743 129.021 -76.111
161 ASN 36 93.727 54.700 1.684 111.754 -82.144
162 LEU 37 94.349 44.368 1.939 152.707 -19.960
163 LEU 38 92.040 36.912 1.939 158.815 -159.616
164 ALA 39 88.121 51.756 0.743 128.136 -76.578
165 GLU 40 89.569 51.315 2.254 122.143 -39.455
166 ALA 41 89.934 41.701 0.743 130.413 -77.100
167 LYS 42 89.729 47.796 2.541 141.127 -141.273
168 LYS 43 90.353 49.131 2.541 127.689 -40.557
169 LEU 44 89.474 45.910 1.939 139.347 -92.346
170 ASN 45 89.339 45.653 1.684 121.886 -134.151
171 ASP 46 87.863 63.931 1.709 101.980 -80.736
172 ALA 47 92.081 49.298 0.743 128.593 -76.946
173 D 48 92.568 98.934 0.000 0.000 0.000
174 Energy evaluation or minimization calculation.
176 Conformations will be energy-minimized.
177 ********************************************************************************
180 Virtual-chain energies:
182 EVDW= -1.157927E+02 WEIGHT= 1.000000D+00 (SC-SC)
183 EVDW2= 1.766157E+02 WEIGHT= 1.000000D+00 (SC-p)
184 EES= -9.045967E+01 WEIGHT= 1.500000D+00 (p-p)
185 EBE= -1.027936E+02 WEIGHT= 1.038400D-01 (bending)
186 ESC= 7.971537E+01 WEIGHT= 1.038400D-01 (SC local)
187 ETORS= 4.774222E+01 WEIGHT= 8.617000D-02 (torsional)
188 ETORSD= 8.346316-270 WEIGHT= 0.000000D+00 (double torsional)
189 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
190 ECORR4= -4.781431E+01 WEIGHT= 1.500000D+00 (multi-body)
191 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
192 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
193 EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local)
194 ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order)
195 ETURN4= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 4th order)
196 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
197 EDIHC= 0.000000E+00 (dihedral angle constraints)
198 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
199 ETOT= -1.448705E+02 (total)
301 Constants of electrostatic interaction energy expression.
302 1 1 0.2149E+08 -0.5117E+04 -0.1306E+04 0.3727E+01
303 1 2 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
304 2 1 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
305 2 2 0.3800E+08 -0.9344E+04 -0.3348E+03 0.5127E+01
306 Total average electrostatic energy: -64.9618055120381
307 VDW energy between peptide-group centers: -24.8371766312840
309 Electrostatic contacts before pruning:
310 1 GLN 2 ASN 4 -0.75434
311 2 GLN 2 ALA 5 -0.41619
312 3 GLN 3 ALA 5 -1.05001
313 4 GLN 3 PHE 6 -0.62191
314 5 ASN 4 PHE 6 -1.07721
315 6 ASN 4 TYR 7 -0.59006
316 7 ALA 5 TYR 7 -1.20272
317 8 ALA 5 GLU 8 -0.66528
318 9 PHE 6 GLU 8 -1.32722
319 10 PHE 6 ILE 9 -0.62797
320 11 TYR 7 ILE 9 -1.27300
321 12 TYR 7 LEU 10 -0.69963
322 13 GLU 8 LEU 10 -1.40591
323 14 GLU 8 HIS 11 -0.57877
324 15 ILE 9 HIS 11 -1.27642
325 16 LEU 10 LEU 12 -1.04739
326 17 ASN 14 ASN 16 -0.60288
327 18 ASN 16 GLU 18 -0.88976
328 19 ASN 16 GLN 19 -0.37270
329 20 GLU 17 GLN 19 -1.10865
330 21 GLU 17 ARG 20 -0.63496
331 22 GLU 18 ARG 20 -1.13752
332 23 GLU 18 ASN 21 -0.50166
333 24 GLN 19 ASN 21 -0.88384
334 25 GLN 19 GLY 22 -0.45484
335 26 ARG 20 GLY 22 -0.97813
336 27 ARG 20 PHE 23 -0.61459
337 28 ASN 21 PHE 23 -0.97162
338 29 ASN 21 ILE 24 -0.62063
339 30 GLY 22 ILE 24 -1.07083
340 31 GLY 22 GLN 25 -0.49733
341 32 PHE 23 GLN 25 -1.16334
342 33 PHE 23 SER 26 -0.47582
343 34 ILE 24 SER 26 -1.42993
344 35 ILE 24 LEU 27 -0.52661
345 36 GLN 25 LEU 27 -1.28012
346 37 GLN 25 LYS 28 -0.49618
347 38 SER 26 LYS 28 -1.14474
348 39 SER 26 ASP 29 -0.55034
349 40 LEU 27 ASP 29 -1.13839
350 41 LEU 27 ASP 30 -0.54742
351 42 LYS 28 ASP 30 -0.83477
352 43 ASP 30 SER 32 -0.68660
353 44 PRO 31 GLN 33 -0.73398
354 45 GLN 33 ALA 35 -0.75816
355 46 GLN 33 ASN 36 -0.32831
356 47 SER 34 ASN 36 -0.94114
357 48 SER 34 LEU 37 -0.62853
358 49 ALA 35 LEU 37 -1.15856
359 50 ALA 35 LEU 38 -0.62005
360 51 ASN 36 LEU 38 -1.13809
361 52 ASN 36 ALA 39 -0.48835
362 53 LEU 37 ALA 39 -1.28397
363 54 LEU 37 GLU 40 -0.72137
364 55 LEU 38 GLU 40 -1.45364
365 56 LEU 38 ALA 41 -0.78048
366 57 ALA 39 ALA 41 -1.27167
367 58 ALA 39 LYS 42 -0.58135
368 59 GLU 40 LYS 42 -1.21240
369 60 GLU 40 LYS 43 -0.61754
370 61 ALA 41 LYS 43 -1.31396
371 62 ALA 41 LEU 44 -0.73876
372 63 LYS 42 LEU 44 -1.38340
373 64 LYS 42 ASN 45 -0.38838
374 65 LYS 43 ASN 45 -0.96647
375 66 LYS 43 ASP 46 -0.32962
376 67 LEU 44 ASP 46 -1.21303
378 Electrostatic contacts after pruning:
379 1 GLN 2 ASN 4 -0.75434
380 2 GLN 2 ALA 5 -0.41619
381 3 GLN 3 ALA 5 -1.05001
382 4 GLN 3 PHE 6 -0.62191
383 5 ASN 4 PHE 6 -1.07721
384 6 ASN 4 TYR 7 -0.59006
385 7 ALA 5 TYR 7 -1.20272
386 8 ALA 5 GLU 8 -0.66528
387 9 PHE 6 GLU 8 -1.32722
388 10 PHE 6 ILE 9 -0.62797
389 11 TYR 7 ILE 9 -1.27300
390 12 TYR 7 LEU 10 -0.69963
391 13 GLU 8 LEU 10 -1.40591
392 14 GLU 8 HIS 11 -0.57877
393 15 ILE 9 HIS 11 -1.27642
394 16 LEU 10 LEU 12 -1.04739
395 17 ASN 14 ASN 16 -0.60288
396 18 ASN 16 GLU 18 -0.88976
397 19 ASN 16 GLN 19 -0.37270
398 20 GLU 17 GLN 19 -1.10865
399 21 GLU 17 ARG 20 -0.63496
400 22 GLU 18 ARG 20 -1.13752
401 23 GLU 18 ASN 21 -0.50166
402 24 GLN 19 ASN 21 -0.88384
403 25 GLN 19 GLY 22 -0.45484
404 26 ARG 20 GLY 22 -0.97813
405 27 ARG 20 PHE 23 -0.61459
406 28 ASN 21 PHE 23 -0.97162
407 29 ASN 21 ILE 24 -0.62063
408 30 GLY 22 ILE 24 -1.07083
409 31 GLY 22 GLN 25 -0.49733
410 32 PHE 23 GLN 25 -1.16334
411 33 PHE 23 SER 26 -0.47582
412 34 ILE 24 SER 26 -1.42993
413 35 ILE 24 LEU 27 -0.52661
414 36 GLN 25 LEU 27 -1.28012
415 37 GLN 25 LYS 28 -0.49618
416 38 SER 26 LYS 28 -1.14474
417 39 SER 26 ASP 29 -0.55034
418 40 LEU 27 ASP 29 -1.13839
419 41 LEU 27 ASP 30 -0.54742
420 42 LYS 28 ASP 30 -0.83477
421 43 ASP 30 SER 32 -0.68660
422 44 PRO 31 GLN 33 -0.73398
423 45 GLN 33 ALA 35 -0.75816
424 46 GLN 33 ASN 36 -0.32831
425 47 SER 34 ASN 36 -0.94114
426 48 SER 34 LEU 37 -0.62853
427 49 ALA 35 LEU 37 -1.15856
428 50 ALA 35 LEU 38 -0.62005
429 51 ASN 36 LEU 38 -1.13809
430 52 ASN 36 ALA 39 -0.48835
431 53 LEU 37 ALA 39 -1.28397
432 54 LEU 37 GLU 40 -0.72137
433 55 LEU 38 GLU 40 -1.45364
434 56 LEU 38 ALA 41 -0.78048
435 57 ALA 39 ALA 41 -1.27167
436 58 ALA 39 LYS 42 -0.58135
437 59 GLU 40 LYS 42 -1.21240
438 60 GLU 40 LYS 43 -0.61754
439 61 ALA 41 LYS 43 -1.31396
440 62 ALA 41 LEU 44 -0.73876
441 63 LYS 42 LEU 44 -1.38340
442 64 LYS 42 ASN 45 -0.38838
443 65 LYS 43 ASN 45 -0.96647
444 66 LYS 43 ASP 46 -0.32962
445 67 LEU 44 ASP 46 -1.21303
453 #OVERLAPing residues 0
455 #OVERLAPing all corrected after 1 random generation
558 Constants of electrostatic interaction energy expression.
559 1 1 0.2149E+08 -0.5117E+04 -0.1306E+04 0.3727E+01
560 1 2 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
561 2 1 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
562 2 2 0.3800E+08 -0.9344E+04 -0.3348E+03 0.5127E+01
563 Total average electrostatic energy: -64.8656851290132
564 VDW energy between peptide-group centers: -24.8625713820566
566 Electrostatic contacts before pruning:
567 1 GLN 2 ASN 4 -0.75197
568 2 GLN 2 ALA 5 -0.41743
569 3 GLN 3 ALA 5 -1.04923
570 4 GLN 3 PHE 6 -0.62025
571 5 ASN 4 PHE 6 -1.07342
572 6 ASN 4 TYR 7 -0.58701
573 7 ALA 5 TYR 7 -1.19974
574 8 ALA 5 GLU 8 -0.66642
575 9 PHE 6 GLU 8 -1.32504
576 10 PHE 6 ILE 9 -0.63349
577 11 TYR 7 ILE 9 -1.27323
578 12 TYR 7 LEU 10 -0.70076
579 13 GLU 8 LEU 10 -1.40330
580 14 GLU 8 HIS 11 -0.57926
581 15 ILE 9 HIS 11 -1.27809
582 16 LEU 10 LEU 12 -1.03834
583 17 ASN 14 ASN 16 -0.60943
584 18 ASN 16 GLU 18 -0.89197
585 19 ASN 16 GLN 19 -0.37608
586 20 GLU 17 GLN 19 -1.10408
587 21 GLU 17 ARG 20 -0.63117
588 22 GLU 18 ARG 20 -1.13210
589 23 GLU 18 ASN 21 -0.50550
590 24 GLN 19 ASN 21 -0.88338
591 25 GLN 19 GLY 22 -0.45289
592 26 ARG 20 GLY 22 -0.96113
593 27 ARG 20 PHE 23 -0.60484
594 28 ASN 21 PHE 23 -0.96816
595 29 ASN 21 ILE 24 -0.62155
596 30 GLY 22 ILE 24 -1.07266
597 31 GLY 22 GLN 25 -0.49941
598 32 PHE 23 GLN 25 -1.16459
599 33 PHE 23 SER 26 -0.47545
600 34 ILE 24 SER 26 -1.42670
601 35 ILE 24 LEU 27 -0.52559
602 36 GLN 25 LEU 27 -1.27872
603 37 GLN 25 LYS 28 -0.49450
604 38 SER 26 LYS 28 -1.14240
605 39 SER 26 ASP 29 -0.54775
606 40 LEU 27 ASP 29 -1.13685
607 41 LEU 27 ASP 30 -0.54667
608 42 LYS 28 ASP 30 -0.83112
609 43 ASP 30 SER 32 -0.68148
610 44 PRO 31 GLN 33 -0.73493
611 45 GLN 33 ALA 35 -0.75133
612 46 GLN 33 ASN 36 -0.32503
613 47 SER 34 ASN 36 -0.94378
614 48 SER 34 LEU 37 -0.62901
615 49 ALA 35 LEU 37 -1.15720
616 50 ALA 35 LEU 38 -0.61756
617 51 ASN 36 LEU 38 -1.13496
618 52 ASN 36 ALA 39 -0.48777
619 53 LEU 37 ALA 39 -1.28374
620 54 LEU 37 GLU 40 -0.72289
621 55 LEU 38 GLU 40 -1.45459
622 56 LEU 38 ALA 41 -0.78055
623 57 ALA 39 ALA 41 -1.26937
624 58 ALA 39 LYS 42 -0.57896
625 59 GLU 40 LYS 42 -1.21073
626 60 GLU 40 LYS 43 -0.61672
627 61 ALA 41 LYS 43 -1.31347
628 62 ALA 41 LEU 44 -0.73709
629 63 LYS 42 LEU 44 -1.38097
630 64 LYS 42 ASN 45 -0.38538
631 65 LYS 43 ASN 45 -0.96403
632 66 LYS 43 ASP 46 -0.32907
633 67 LEU 44 ASP 46 -1.21945
635 Electrostatic contacts after pruning:
636 1 GLN 2 ASN 4 -0.75197
637 2 GLN 2 ALA 5 -0.41743
638 3 GLN 3 ALA 5 -1.04923
639 4 GLN 3 PHE 6 -0.62025
640 5 ASN 4 PHE 6 -1.07342
641 6 ASN 4 TYR 7 -0.58701
642 7 ALA 5 TYR 7 -1.19974
643 8 ALA 5 GLU 8 -0.66642
644 9 PHE 6 GLU 8 -1.32504
645 10 PHE 6 ILE 9 -0.63349
646 11 TYR 7 ILE 9 -1.27323
647 12 TYR 7 LEU 10 -0.70076
648 13 GLU 8 LEU 10 -1.40330
649 14 GLU 8 HIS 11 -0.57926
650 15 ILE 9 HIS 11 -1.27809
651 16 LEU 10 LEU 12 -1.03834
652 17 ASN 14 ASN 16 -0.60943
653 18 ASN 16 GLU 18 -0.89197
654 19 ASN 16 GLN 19 -0.37608
655 20 GLU 17 GLN 19 -1.10408
656 21 GLU 17 ARG 20 -0.63117
657 22 GLU 18 ARG 20 -1.13210
658 23 GLU 18 ASN 21 -0.50550
659 24 GLN 19 ASN 21 -0.88338
660 25 GLN 19 GLY 22 -0.45289
661 26 ARG 20 GLY 22 -0.96113
662 27 ARG 20 PHE 23 -0.60484
663 28 ASN 21 PHE 23 -0.96816
664 29 ASN 21 ILE 24 -0.62155
665 30 GLY 22 ILE 24 -1.07266
666 31 GLY 22 GLN 25 -0.49941
667 32 PHE 23 GLN 25 -1.16459
668 33 PHE 23 SER 26 -0.47545
669 34 ILE 24 SER 26 -1.42670
670 35 ILE 24 LEU 27 -0.52559
671 36 GLN 25 LEU 27 -1.27872
672 37 GLN 25 LYS 28 -0.49450
673 38 SER 26 LYS 28 -1.14240
674 39 SER 26 ASP 29 -0.54775
675 40 LEU 27 ASP 29 -1.13685
676 41 LEU 27 ASP 30 -0.54667
677 42 LYS 28 ASP 30 -0.83112
678 43 ASP 30 SER 32 -0.68148
679 44 PRO 31 GLN 33 -0.73493
680 45 GLN 33 ALA 35 -0.75133
681 46 GLN 33 ASN 36 -0.32503
682 47 SER 34 ASN 36 -0.94378
683 48 SER 34 LEU 37 -0.62901
684 49 ALA 35 LEU 37 -1.15720
685 50 ALA 35 LEU 38 -0.61756
686 51 ASN 36 LEU 38 -1.13496
687 52 ASN 36 ALA 39 -0.48777
688 53 LEU 37 ALA 39 -1.28374
689 54 LEU 37 GLU 40 -0.72289
690 55 LEU 38 GLU 40 -1.45459
691 56 LEU 38 ALA 41 -0.78055
692 57 ALA 39 ALA 41 -1.26937
693 58 ALA 39 LYS 42 -0.57896
694 59 GLU 40 LYS 42 -1.21073
695 60 GLU 40 LYS 43 -0.61672
696 61 ALA 41 LYS 43 -1.31347
697 62 ALA 41 LEU 44 -0.73709
698 63 LYS 42 LEU 44 -1.38097
699 64 LYS 42 ASN 45 -0.38538
700 65 LYS 43 ASN 45 -0.96403
701 66 LYS 43 ASP 46 -0.32907
702 67 LEU 44 ASP 46 -1.21945
711 Virtual-chain energies:
713 EVDW= -1.158417E+02 WEIGHT= 1.000000D+00 (SC-SC)
714 EVDW2= 1.763858E+02 WEIGHT= 1.000000D+00 (SC-p)
715 EES= -9.038752E+01 WEIGHT= 1.500000D+00 (p-p)
716 EBE= -1.027600E+02 WEIGHT= 1.038400D-01 (bending)
717 ESC= 8.027690E+01 WEIGHT= 1.038400D-01 (SC local)
718 ETORS= 4.779044E+01 WEIGHT= 8.617000D-02 (torsional)
719 ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional)
720 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
721 ECORR4= -4.775090E+01 WEIGHT= 1.500000D+00 (multi-body)
722 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
723 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
724 EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local)
725 ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order)
726 ETURN4= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 4th order)
727 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
728 EDIHC= 0.000000E+00 (dihedral angle constraints)
729 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
730 ETOT= -1.448800E+02 (total)
732 Geometry of the virtual chain.
733 Res Theta Phi Dsc Alpha Omega
734 D 1 0.000 0.000 0.000 0.000 0.000
735 GLN 2 0.000 0.000 2.240 125.446 -56.746
736 GLN 3 92.431 0.000 2.240 164.910 -164.540
737 ASN 4 94.823 102.783 1.684 107.602 -80.366
738 ALA 5 95.398 51.193 0.743 127.526 -73.856
739 PHE 6 92.510 38.718 2.299 124.552 -25.883
740 TYR 7 92.012 45.574 2.484 151.332 6.751
741 GLU 8 90.171 45.178 2.254 115.190 -62.041
742 ILE 9 89.065 46.770 1.776 133.717 -101.411
743 LEU 10 89.868 49.231 1.939 137.553 137.823
744 HIS 11 89.484 43.788 2.113 77.748 -100.252
745 LEU 12 85.258 56.931 1.939 123.146 -73.226
746 PRO 13 90.506 63.410 1.345 103.784 -118.766
747 ASN 14 90.727 149.520 1.684 98.815 -83.734
748 LEU 15 94.820 77.860 1.939 139.882 -40.385
749 ASN 16 94.018 91.134 1.684 152.384 -41.951
750 GLU 17 98.198 -57.388 2.254 124.350 118.797
751 GLU 18 92.363 -144.680 2.254 139.177 -83.169
752 GLN 19 91.321 55.929 2.240 120.354 -64.868
753 ARG 20 91.954 46.888 3.020 176.471 166.977
754 ASN 21 93.780 39.930 1.684 142.639 -151.086
755 GLY 22 93.559 49.204 0.000 0.000 0.000
756 PHE 23 95.676 40.426 2.299 108.421 -87.476
757 ILE 24 94.777 36.841 1.776 166.155 168.594
758 GLN 25 90.809 43.121 2.240 101.198 -148.726
759 SER 26 87.694 53.952 1.150 104.009 -73.516
760 LEU 27 86.691 53.143 1.939 112.493 -13.347
761 LYS 28 90.433 52.526 2.541 143.363 -110.018
762 ASP 29 90.905 49.314 1.709 142.396 -130.004
763 ASP 30 92.499 45.158 1.709 110.520 -86.595
764 PRO 31 100.366 39.404 1.345 100.942 -129.016
765 SER 32 92.986 170.339 1.150 113.463 -78.519
766 GLN 33 93.306 62.988 2.240 91.571 -27.744
767 SER 34 92.632 51.967 1.150 113.354 -72.543
768 ALA 35 94.624 122.303 0.743 129.111 -76.152
769 ASN 36 93.711 54.954 1.684 111.654 -82.071
770 LEU 37 94.291 44.391 1.939 152.832 -20.415
771 LEU 38 92.111 36.951 1.939 158.746 -159.670
772 ALA 39 88.117 51.746 0.743 128.147 -76.601
773 GLU 40 89.583 51.305 2.254 122.000 -39.687
774 ALA 41 89.936 41.633 0.743 130.407 -77.114
775 LYS 42 89.751 47.829 2.541 141.074 -141.488
776 LYS 43 90.340 49.175 2.541 127.706 -40.581
777 LEU 44 89.509 45.881 1.939 139.262 -92.831
778 ASN 45 89.320 45.701 1.684 122.054 -134.484
779 ASP 46 87.844 64.094 1.709 101.896 -80.552
780 ALA 47 91.998 49.266 0.743 128.516 -76.974
781 D 48 92.618 99.003 0.000 0.000 0.000
783 # of energy evaluations: 654
784 # of energy evaluations/sec: 185.279
785 Processor 0 is finishing work.
786 Total time 3.55270400000000 sec