1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
5 Output file : 1igd.out_GB000
7 Sidechain potential file : ../../PARAM/scinter_GB.parm
8 SCp potential file : ../../PARAM/scp.parm
9 Electrostatic potential file : ../../PARAM/electr_631Gdp.parm
10 Cumulant coefficient file : ../../PARAM/fourier_opt.parm.1igd_iter7n_c
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: -14385. -14385
44 MPI: node= 0 iseed(4)= 0 0 0
46 ran_num 0.973095891057431
52 Time limit (min): 60.0
53 Weights of energy terms:
54 Wsc: 1.000 Wscp: 1.549 Welec: 0.200 Wel_loc 1.511 Wstrain: 1.000
56 Wtor: 1.705 Wtor_d: 1.244 Wang: 1.006 Wscloc: 0.068 Wcorr: 0.916
58 Wcorr5: 0.006 Wcorr6: 0.023 Wturn3: 2.008 Wturn4: 0.053 Wturn6: 0.053
61 Hydrogen-bonding correlation between contact pairs of peptide groups
63 Scaling factor of 1,4 SC-p interactions: 0.400
64 General scaling factor of SC-p interactions: 1.000
66 Boundaries in phi angle sampling:
130 NZ_START= 2 NZ_END= 62
132 Initial geometry will be read in.
134 Geometry of the virtual chain.
135 Res Theta Phi Dsc Alpha Omega
136 D 1 0.000 0.000 0.000 0.000 0.000
137 MET 2 0.000 0.000 2.142 127.051 -97.272
138 THR 3 91.647 0.000 1.393 112.461 -75.907
139 PRO 4 129.092 -7.397 1.345 99.010 -83.228
140 ALA 5 107.021 -91.113 0.743 169.458 -81.411
141 VAL 6 137.428 155.560 1.410 127.953 -85.480
142 THR 7 94.449 -157.036 1.393 165.515 -106.016
143 THR 8 119.964 30.635 1.393 155.329 -35.731
144 TYR 9 135.284 -161.632 2.484 141.104 -146.435
145 LYS 10 122.063 -167.403 2.541 143.011 -93.544
146 LEU 11 124.291 -160.894 1.939 161.212 154.217
147 VAL 12 124.816 -151.217 1.410 167.631 17.535
148 ILE 13 125.234 -130.040 1.776 157.385 126.557
149 ASN 14 128.997 -148.999 1.684 125.107 -115.278
150 GLY 15 97.175 -161.067 0.000 172.576 -70.440
151 LYS 16 98.803 -67.684 2.541 120.341 65.377
152 THR 17 94.757 -12.334 1.393 172.043 -96.462
153 LEU 18 128.014 85.120 1.939 160.772 0.491
154 LYS 19 127.699 -119.334 2.541 143.836 -104.554
155 GLY 20 121.895 -173.619 0.000 171.107 2.064
156 GLU 21 135.891 -76.096 2.254 147.065 28.889
157 THR 22 146.123 -49.696 1.393 114.867 -135.706
158 THR 23 123.038 -170.799 1.393 139.471 -80.889
159 THR 24 135.258 -138.658 1.393 163.517 10.585
160 LYS 25 130.322 -175.452 2.541 116.014 22.216
161 ALA 26 93.382 -156.805 0.743 120.767 -111.539
162 VAL 27 117.489 39.446 1.410 95.655 7.185
163 ASP 28 95.252 -171.535 1.709 150.625 -1.760
164 ALA 29 107.548 128.644 0.743 131.951 -78.787
165 GLU 30 91.460 -102.978 2.254 121.661 -14.705
166 THR 31 91.766 57.328 1.393 96.258 -100.391
167 ALA 32 93.398 39.695 0.743 123.682 -73.978
168 GLU 33 91.092 46.091 2.254 116.612 134.811
169 LYS 34 91.542 47.508 2.541 142.743 -75.902
170 ALA 35 91.961 42.891 0.743 126.810 -75.589
171 PHE 36 91.547 44.302 2.299 173.214 178.138
172 LYS 37 92.439 45.457 2.541 133.519 -148.040
173 GLN 38 92.007 47.248 2.240 110.862 -68.896
174 TYR 39 91.511 43.370 2.484 112.364 -38.291
175 ALA 40 91.678 44.154 0.743 128.979 -76.690
176 ASN 41 90.945 59.879 1.684 87.855 -90.065
177 ASP 42 94.491 60.525 1.709 90.126 -87.973
178 ASN 43 96.886 34.484 1.684 114.672 -72.919
179 GLY 44 152.396 66.972 0.000 0.000 0.000
180 VAL 45 104.126 -106.911 1.410 163.172 -148.611
181 ASP 46 114.829 -29.056 1.709 97.649 -93.601
182 GLY 47 94.935 -141.566 0.000 0.000 0.000
183 VAL 48 126.494 140.953 1.410 165.416 178.648
184 TRP 49 123.444 58.159 2.605 140.069 84.019
185 THR 50 126.500 -154.074 1.393 150.012 39.832
186 TYR 51 117.798 -166.852 2.484 136.835 137.214
187 ASP 52 137.434 -162.145 1.709 147.841 165.753
188 ASP 53 115.562 -151.563 1.709 148.621 -1.432
189 ALA 54 113.627 -167.853 0.743 128.469 -75.563
190 THR 55 91.115 -59.697 1.393 142.058 -74.168
191 LYS 56 95.678 -24.773 2.541 128.889 -55.954
192 THR 57 125.456 97.246 1.393 153.034 21.646
193 PHE 58 126.648 -131.112 2.299 147.768 -131.171
194 THR 59 132.131 -166.671 1.393 166.325 -52.974
195 VAL 60 124.223 -151.882 1.410 164.723 -110.362
196 THR 61 133.179 -168.916 1.393 176.121 -56.204
197 GLU 62 122.527 -171.205 2.254 135.236 -170.653
198 D 63 120.294 -132.953 0.000 0.000 0.000
199 Energy evaluation or minimization calculation.
201 ********************************************************************************
204 Virtual-chain energies:
206 EVDW= -1.741573E+02 WEIGHT= 1.000000D+00 (SC-SC)
207 EVDW2= 2.618617E+02 WEIGHT= 1.548640D+00 (SC-p)
208 EES= -4.632972E+02 WEIGHT= 2.001600D-01 (p-p)
209 EBE= -8.951965E+01 WEIGHT= 1.005720D+00 (bending)
210 ESC= 1.767386E+02 WEIGHT= 6.764000D-02 (SC local)
211 ETORS= 4.691963E+01 WEIGHT= 1.705370D+00 (torsional)
212 ETORSD= -1.621592E+00 WEIGHT= 1.244420D+00 (double torsional)
213 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
214 ECORR4= -3.308178E+02 WEIGHT= 9.158300D-01 (multi-body)
215 ECORR5= 2.677647E+02 WEIGHT= 6.070000D-03 (multi-body)
216 ECORR6= -9.623069E+02 WEIGHT= 2.316000D-02 (multi-body)
217 EELLO= -1.025842E+02 WEIGHT= 1.510830D+00 (electrostatic-local)
218 ETURN3= 5.128809E+01 WEIGHT= 2.007640D+00 (turns, 3rd order)
219 ETURN4= 3.729846E+01 WEIGHT= 5.345000D-02 (turns, 4th order)
220 ETURN6= 5.158226E-01 WEIGHT= 5.282000D-02 (turns, 6th order)
221 EDIHC= 0.000000E+00 (dihedral angle constraints)
222 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
223 ETOT= -2.350741E+02 (total)
356 MET 2 THR 3 PRO 4 ALA 5 VAL 6 THR 7 THR 8 TYR 9 LYS 10 LEU 11 VAL 12 ILE 13 ASN 14
357 ASP 28 VAL 27 ALA 26 LYS 25 THR 24 THR 23 THR 22 GLU 21 GLY 20 LYS 19 LEU 18 THR 17 LYS 16
359 GLY 47 VAL 48 TRP 49 THR 50 TYR 51 ASP 52 ASP 53
360 THR 61 VAL 60 THR 59 PHE 58 THR 57 LYS 56 THR 55
361 Constants of electrostatic interaction energy expression.
362 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
363 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
364 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
365 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
366 Total average electrostatic energy: -64.8241610924759
367 VDW energy between peptide-group centers: -125.228688955245
369 Electrostatic contacts before pruning:
370 1 MET 2 ASP 28 -0.36270
371 2 PRO 4 VAL 27 -0.86366
372 3 ALA 5 ALA 26 -0.94166
373 4 ALA 5 ASP 52 -0.44729
374 5 VAL 6 LYS 25 -0.80745
375 6 VAL 6 ALA 26 -0.52159
376 7 VAL 6 ASP 52 -0.45739
377 8 THR 7 THR 24 -1.05444
378 9 THR 7 LYS 25 -0.47260
379 10 THR 7 ALA 26 -0.45857
380 11 THR 7 TYR 51 -1.03282
381 12 THR 8 THR 23 -1.16319
382 13 THR 8 THR 50 -1.19486
383 14 TYR 9 GLU 21 -0.33795
384 15 TYR 9 THR 22 -1.12473
385 16 TYR 9 TRP 49 -1.17420
386 17 LYS 10 GLU 21 -1.01069
387 18 LYS 10 VAL 48 -0.95750
388 19 LEU 11 LYS 19 -0.35871
389 20 LEU 11 GLY 20 -0.47162
390 21 LEU 11 ASP 46 -0.43323
391 22 LEU 11 GLY 47 -0.44517
392 23 VAL 12 LEU 18 -0.90698
393 24 VAL 12 GLY 44 -0.33983
394 25 VAL 12 VAL 45 -1.08106
395 26 VAL 12 ASP 46 -0.58908
396 27 ILE 13 LYS 16 -0.31450
397 28 ILE 13 THR 17 -0.89984
398 29 ILE 13 LEU 18 -0.35726
399 30 ILE 13 GLY 44 -0.87166
400 31 ASN 14 LYS 16 -1.10409
401 32 VAL 27 THR 31 -0.38624
402 33 ASP 28 GLU 30 -0.88079
403 34 ASP 28 THR 31 -0.43846
404 35 ALA 29 THR 31 -1.16646
405 36 ALA 29 ALA 32 -0.62943
406 37 GLU 30 ALA 32 -1.06326
407 38 GLU 30 GLU 33 -0.52945
408 39 THR 31 GLU 33 -1.12123
409 40 THR 31 LYS 34 -0.60718
410 41 ALA 32 LYS 34 -1.18398
411 42 ALA 32 ALA 35 -0.66200
412 43 GLU 33 ALA 35 -1.15141
413 44 GLU 33 PHE 36 -0.59933
414 45 LYS 34 PHE 36 -1.10152
415 46 LYS 34 LYS 37 -0.51910
416 47 ALA 35 LYS 37 -1.04118
417 48 ALA 35 GLN 38 -0.56933
418 49 PHE 36 GLN 38 -1.17217
419 50 PHE 36 TYR 39 -0.66442
420 51 LYS 37 TYR 39 -1.17131
421 52 LYS 37 ALA 40 -0.36627
422 53 GLN 38 ALA 40 -0.85106
423 54 TYR 39 ASN 41 -0.74622
424 55 TYR 39 ASP 42 -0.35290
425 56 ALA 40 ASP 42 -0.96390
426 57 GLY 47 THR 61 -0.32286
427 58 VAL 48 VAL 60 -0.90494
428 59 TRP 49 THR 59 -1.13669
429 60 THR 50 PHE 58 -1.22263
430 61 TYR 51 THR 57 -1.21633
431 62 ASP 52 THR 55 -0.33980
432 63 ASP 52 LYS 56 -1.00863
433 64 ASP 53 THR 55 -1.35525
435 Electrostatic contacts after pruning:
436 1 MET 2 ASP 28 -0.36270
437 2 PRO 4 VAL 27 -0.86366
438 3 ALA 5 ALA 26 -0.94166
439 4 VAL 6 LYS 25 -0.80745
440 5 VAL 6 ASP 52 -0.45739
441 6 THR 7 THR 24 -1.05444
442 7 THR 7 TYR 51 -1.03282
443 8 THR 8 THR 23 -1.16319
444 9 THR 8 THR 50 -1.19486
445 10 TYR 9 THR 22 -1.12473
446 11 TYR 9 TRP 49 -1.17420
447 12 LYS 10 GLU 21 -1.01069
448 13 LYS 10 VAL 48 -0.95750
449 14 LEU 11 GLY 20 -0.47162
450 15 LEU 11 GLY 47 -0.44517
451 16 VAL 12 LEU 18 -0.90698
452 17 VAL 12 VAL 45 -1.08106
453 18 ILE 13 THR 17 -0.89984
454 19 ILE 13 GLY 44 -0.87166
455 20 ASN 14 LYS 16 -1.10409
456 21 VAL 27 THR 31 -0.38624
457 22 ASP 28 GLU 30 -0.88079
458 23 ASP 28 THR 31 -0.43846
459 24 ALA 29 THR 31 -1.16646
460 25 ALA 29 ALA 32 -0.62943
461 26 GLU 30 ALA 32 -1.06326
462 27 GLU 30 GLU 33 -0.52945
463 28 THR 31 GLU 33 -1.12123
464 29 THR 31 LYS 34 -0.60718
465 30 ALA 32 LYS 34 -1.18398
466 31 ALA 32 ALA 35 -0.66200
467 32 GLU 33 ALA 35 -1.15141
468 33 GLU 33 PHE 36 -0.59933
469 34 LYS 34 PHE 36 -1.10152
470 35 LYS 34 LYS 37 -0.51910
471 36 ALA 35 LYS 37 -1.04118
472 37 ALA 35 GLN 38 -0.56933
473 38 PHE 36 GLN 38 -1.17217
474 39 PHE 36 TYR 39 -0.66442
475 40 LYS 37 TYR 39 -1.17131
476 41 LYS 37 ALA 40 -0.36627
477 42 GLN 38 ALA 40 -0.85106
478 43 TYR 39 ASN 41 -0.74622
479 44 TYR 39 ASP 42 -0.35290
480 45 ALA 40 ASP 42 -0.96390
481 46 GLY 47 THR 61 -0.32286
482 47 VAL 48 VAL 60 -0.90494
483 48 TRP 49 THR 59 -1.13669
484 49 THR 50 PHE 58 -1.22263
485 50 TYR 51 THR 57 -1.21633
486 51 ASP 52 LYS 56 -1.00863
487 52 ASP 53 THR 55 -1.35525
488 antiparallel beta 1 3 11 27 19
489 antiparallel beta 2 5 11 52 46
490 antiparallel beta 3 11 14 18 15
491 antiparallel beta 4 46 53 61 54
499 Processor 0 is finishing work.
500 Total time 6.66409999999997D-002 sec