1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
5 Output file : t0132.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: -1414979978. -1414979978
44 MPI: node= 0 iseed(4)= 0 0 -21590
46 ran_num 0.893322814743473
52 Time limit (min): 60.0
54 ********************************************************************************
55 Options in energy minimization:
56 ********************************************************************************
57 MaxMin: 1500 MaxFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04
58 Weights of energy terms:
59 Wsc: 1.000 Wscp: 1.549 Welec: 0.200 Wel_loc 1.511 Wstrain: 1.000
61 Wtor: 1.705 Wtor_d: 1.244 Wang: 1.006 Wscloc: 0.068 Wcorr: 0.916
63 Wcorr5: 0.006 Wcorr6: 0.023 Wturn3: 2.008 Wturn4: 0.053 Wturn6: 0.053
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:
228 NZ_START= 2 NZ_END= 155
230 Initial geometry will be read in.
232 Geometry of the virtual chain.
233 Res Theta Phi Dsc Alpha Omega
234 D 1 0.000 0.000 0.000 0.000 0.000
235 MET 2 0.000 0.000 2.142 131.897 -37.665
236 SER 3 127.001 0.000 1.150 108.346 -73.616
237 ALA 4 110.630 -115.826 0.743 174.682 -82.057
238 ASN 5 124.938 154.879 1.684 157.068 3.541
239 PHE 6 118.324 101.935 2.299 124.788 142.048
240 THR 7 126.787 -107.045 1.393 151.721 -84.094
241 ASP 8 131.300 -123.006 1.709 142.306 -41.558
242 LYS 9 95.240 -65.969 2.541 120.635 -127.262
243 ASN 10 105.298 -11.912 1.684 126.128 -72.380
244 GLY 11 151.432 -156.810 0.000 0.000 0.000
245 ARG 12 132.813 -78.640 3.020 66.568 -118.909
246 GLN 13 151.190 -12.913 2.240 123.322 -137.795
247 SER 14 120.490 -78.269 1.150 139.041 -85.604
248 LYS 15 142.612 -163.308 2.541 109.379 -58.187
249 GLY 16 109.661 -179.249 0.000 0.000 0.000
250 VAL 17 95.822 -57.337 1.410 147.672 -104.259
251 LEU 18 124.512 96.848 1.939 162.629 -22.734
252 LEU 19 130.656 -161.115 1.939 143.317 -50.762
253 LEU 20 91.712 -85.242 1.939 160.705 -115.615
254 ARG 21 90.596 52.026 3.020 131.877 -159.183
255 THR 22 127.633 74.708 1.393 134.185 -59.157
256 LEU 23 148.846 22.384 1.939 157.427 -167.585
257 ALA 24 104.664 -53.646 0.743 126.180 -73.580
258 MET 25 91.903 6.298 2.142 147.093 -77.786
259 PRO 26 91.129 72.499 1.345 126.672 -138.430
260 SER 27 115.274 -68.959 1.150 113.048 -61.256
261 ASP 28 93.279 92.040 1.709 140.064 -163.505
262 THR 29 94.940 17.672 1.393 172.090 -144.227
263 ASN 30 132.375 -112.851 1.684 97.848 -88.014
264 ALA 31 92.517 175.179 0.743 135.838 -136.189
265 ASN 32 126.051 73.852 1.684 102.328 -93.813
266 GLY 33 94.845 -69.038 0.000 0.000 0.000
267 ASP 34 124.642 172.572 1.709 139.794 -18.375
268 ILE 35 93.828 164.549 1.776 121.657 -94.889
269 PHE 36 137.723 95.241 2.299 171.161 141.490
270 GLY 37 114.184 -72.174 0.000 0.000 0.000
271 GLY 38 96.003 -37.172 0.000 141.000 111.744
272 TRP 39 176.720 8.875 2.605 148.380 103.902
273 ILE 40 93.302 -80.011 1.776 118.598 -71.308
274 MET 41 93.075 55.356 2.142 132.598 -122.678
275 SER 42 93.080 65.898 1.150 85.357 -59.739
276 GLN 43 91.761 79.452 2.240 113.703 58.216
277 MET 44 90.718 -78.929 2.142 93.499 -46.098
278 ASP 45 92.905 -41.809 1.709 150.817 -9.151
279 MET 46 93.816 179.209 2.142 131.291 111.556
280 GLY 47 145.728 63.197 0.000 0.000 0.000
281 GLY 48 140.224 -174.487 0.000 0.000 0.000
282 ALA 49 154.867 18.604 0.743 155.617 -62.805
283 ILE 50 93.202 -62.955 1.776 156.798 -57.492
284 LEU 51 128.394 -46.317 1.939 168.423 -178.523
285 ALA 52 133.016 -139.745 0.743 147.456 -58.594
286 LYS 53 121.092 86.776 2.541 99.608 69.822
287 GLU 54 95.266 -93.831 2.254 125.852 -32.786
288 ILE 55 105.450 20.688 1.776 118.240 -116.391
289 ALA 56 134.937 158.167 0.743 138.310 -69.922
290 HIS 57 130.240 -161.746 2.113 163.516 -38.427
291 GLY 58 139.380 -138.278 0.000 0.000 0.000
292 ARG 59 127.585 123.659 3.020 168.765 -57.661
293 VAL 60 92.280 -72.494 1.410 88.208 -93.447
294 VAL 61 102.090 48.573 1.410 136.585 -95.589
295 THR 62 151.831 145.209 1.393 134.114 -120.976
296 VAL 63 139.025 -73.697 1.410 144.559 -92.485
297 ALA 64 129.904 -33.980 0.743 130.082 -79.577
298 VAL 65 92.798 -177.385 1.410 121.599 -76.208
299 GLU 66 115.815 111.036 2.254 162.186 168.159
300 SER 67 136.683 -50.467 1.150 113.386 -91.563
301 MET 68 136.385 -156.671 2.142 120.661 -119.940
302 ASN 69 134.074 -150.980 1.684 127.243 106.648
303 PHE 70 125.637 -84.005 2.299 155.160 1.842
304 ILE 71 93.897 -147.384 1.776 99.900 -83.529
305 LYS 72 134.500 89.081 2.541 111.649 -104.296
306 PRO 73 102.311 -83.639 1.345 103.207 -109.244
307 ILE 74 96.872 -76.532 1.776 165.083 143.324
308 SER 75 107.100 155.008 1.150 118.381 -74.010
309 VAL 76 94.712 -20.540 1.410 173.936 -47.484
310 GLY 77 124.975 172.404 0.000 0.000 0.000
311 ASP 78 136.891 -179.783 1.709 140.556 -41.641
312 VAL 79 110.813 -62.783 1.410 160.978 -5.702
313 VAL 80 118.208 -53.084 1.410 109.147 -96.498
314 CYS 81 130.510 -152.212 1.237 103.024 -67.222
315 CYS 82 93.128 -129.290 1.237 169.178 -176.389
316 TYR 83 115.189 42.585 2.484 104.957 -84.636
317 GLY 84 146.277 179.260 0.000 0.000 0.000
318 GLN 85 162.885 -178.920 2.240 122.903 29.987
319 CYS 86 92.511 -101.373 1.237 94.579 -94.555
320 LEU 87 139.432 106.256 1.939 148.390 -153.361
321 LYS 88 92.851 -106.628 2.541 105.087 -112.055
322 VAL 89 118.811 58.728 1.410 135.686 -41.344
323 GLY 90 117.779 -124.698 0.000 0.000 0.000
324 ARG 91 167.188 -81.555 3.020 148.303 145.160
325 SER 92 131.465 -40.361 1.150 114.400 -75.669
326 SER 93 127.238 -67.735 1.150 166.484 -94.583
327 ILE 94 140.094 -169.204 1.776 132.638 -89.894
328 LYS 95 94.993 171.558 2.541 97.042 -79.675
329 ILE 96 94.734 61.389 1.776 161.030 87.940
330 LYS 97 94.117 149.269 2.541 83.770 93.548
331 VAL 98 93.631 65.832 1.410 165.928 -79.729
332 GLU 99 125.818 115.256 2.254 130.614 -54.384
333 VAL 100 125.578 -104.182 1.410 120.785 -68.935
334 TRP 101 134.208 -92.222 2.605 108.524 -122.717
335 VAL 102 104.169 -150.515 1.410 137.078 -70.708
336 LYS 103 94.575 140.911 2.541 102.490 -96.565
337 LYS 104 138.652 77.194 2.541 123.146 -60.274
338 VAL 105 121.590 -81.621 1.410 159.152 150.035
339 ALA 106 131.761 -177.179 0.743 152.008 -64.130
340 SER 107 131.931 179.888 1.150 134.924 140.445
341 GLU 108 132.222 -80.999 2.254 134.080 -116.947
342 PRO 109 119.563 -142.221 1.345 122.013 -128.763
343 ILE 110 119.931 -86.325 1.776 125.013 -64.620
344 GLY 111 106.883 99.701 0.000 146.807 -36.270
345 GLU 112 151.231 -109.702 2.254 92.507 -58.429
346 ARG 113 105.804 -45.597 3.020 112.304 -16.353
347 TYR 114 94.489 -39.486 2.484 147.919 -130.647
348 CYS 115 121.240 145.729 1.237 108.387 -83.853
349 VAL 116 113.446 40.907 1.410 130.469 -78.916
350 THR 117 90.781 -78.609 1.393 140.604 -77.070
351 ASP 118 93.077 121.812 1.709 82.701 -86.120
352 ALA 119 93.199 95.710 0.743 135.266 -80.062
353 VAL 120 91.100 -62.779 1.410 157.633 78.365
354 PHE 121 92.303 99.632 2.299 125.330 -71.429
355 THR 122 91.559 41.805 1.393 119.058 -117.286
356 PHE 123 92.140 44.176 2.299 145.162 -98.425
357 VAL 124 92.371 47.169 1.410 132.016 -97.088
358 ALA 125 92.175 42.993 0.743 127.406 -74.067
359 VAL 126 91.318 43.876 1.410 133.141 -90.411
360 ASP 127 92.427 59.462 1.709 94.755 -85.269
361 ASN 128 91.139 83.240 1.684 100.602 -100.389
362 ASN 129 125.388 46.415 1.684 147.217 -109.353
363 GLY 130 104.041 -171.821 0.000 0.000 0.000
364 ARG 131 94.534 -76.628 3.020 129.365 -172.286
365 SER 132 113.546 41.611 1.150 115.728 -75.482
366 ARG 133 94.011 -74.465 3.020 132.270 -18.078
367 THR 134 132.784 117.206 1.393 145.580 -96.025
368 ILE 135 136.925 -96.707 1.776 174.674 129.902
369 PRO 136 114.634 -156.117 1.345 102.207 -89.597
370 ARG 137 109.744 -65.270 3.020 115.700 -154.026
371 GLU 138 89.885 168.408 2.254 88.373 -129.942
372 ASN 139 88.542 66.824 1.684 145.518 -22.687
373 ASN 140 88.464 67.461 1.684 96.135 -139.428
374 GLN 141 89.376 62.053 2.240 127.287 -171.283
375 GLU 142 90.452 48.418 2.254 123.926 15.357
376 LEU 143 90.134 45.037 1.939 127.407 -69.718
377 GLU 144 90.072 51.213 2.254 125.535 134.934
378 LYS 145 89.399 51.129 2.541 108.540 -29.356
379 ALA 146 88.943 46.265 0.743 123.674 -77.924
380 LEU 147 89.458 56.167 1.939 142.872 -38.111
381 ALA 148 89.266 54.896 0.743 128.404 -74.905
382 LEU 149 89.164 51.968 1.939 138.732 -85.360
383 ILE 150 90.432 56.340 1.776 109.737 -53.972
384 SER 151 90.595 46.050 1.150 108.906 -80.727
385 GLU 152 92.412 47.873 2.254 118.001 -111.869
386 GLN 153 93.233 43.403 2.240 160.981 -133.896
387 PRO 154 91.913 64.716 1.345 125.727 -138.703
388 LEU 155 115.745 -67.715 1.939 165.047 2.488
389 D 156 120.921 -149.369 0.000 0.000 0.000
390 Energy evaluation or minimization calculation.
392 Conformations will be energy-minimized.
393 ********************************************************************************
396 Virtual-chain energies:
398 EVDW= -6.299844E+02 WEIGHT= 1.000000D+00 (SC-SC)
399 EVDW2= 5.005317E+02 WEIGHT= 1.548640D+00 (SC-p)
400 EES= -1.212886E+03 WEIGHT= 2.001600D-01 (p-p)
401 EBE= -2.054258E+02 WEIGHT= 1.005720D+00 (bending)
402 ESC= 4.949904E+02 WEIGHT= 6.764000D-02 (SC local)
403 ETORS= 1.328703E+02 WEIGHT= 1.705370D+00 (torsional)
404 ETORSD= -5.577664E+00 WEIGHT= 1.244420D+00 (double torsional)
405 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
406 ECORR4= -5.546304E+02 WEIGHT= 9.158300D-01 (multi-body)
407 ECORR5= -1.219838E+02 WEIGHT= 6.070000D-03 (multi-body)
408 ECORR6= 2.912537E+02 WEIGHT= 2.316000D-02 (multi-body)
409 EELLO= -1.877377E+02 WEIGHT= 1.510830D+00 (electrostatic-local)
410 ETURN3= 1.285888E+02 WEIGHT= 2.007640D+00 (turns, 3rd order)
411 ETURN4= 7.646485E+01 WEIGHT= 5.345000D-02 (turns, 4th order)
412 ETURN6= 6.920362E+00 WEIGHT= 5.282000D-02 (turns, 6th order)
413 EDIHC= 0.000000E+00 (dihedral angle constraints)
414 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
415 ETOT= -5.740489E+02 (total)
688 VAL126 ASP127 ASN128 ASN129
689 THR134 ARG133 SER132 ARG131
690 Constants of electrostatic interaction energy expression.
691 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
692 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
693 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
694 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
695 Total average electrostatic energy: -115.806587097151
696 VDW energy between peptide-group centers: -283.608908822405
698 Electrostatic contacts before pruning:
699 1 THR 7 LYS 9 -0.79919
700 2 ASP 8 GLN 85 -0.50970
701 3 LYS 9 GLY 84 -0.97172
702 4 ASN 10 TYR 83 -0.43451
703 5 ARG 12 ILE 55 -0.40244
704 6 GLN 13 ALA 56 -0.44533
705 7 LEU 18 LEU 20 -1.03197
706 8 LEU 18 GLY 48 -0.89663
707 9 LEU 18 ALA 49 -0.64087
708 10 LEU 19 MET 25 -0.39776
709 11 LEU 19 MET 46 -0.34692
710 12 LEU 20 MET 25 -0.38260
711 13 ARG 21 MET 25 -0.47300
712 14 ARG 21 PRO 26 -0.45657
713 15 THR 22 ALA 24 -0.96969
714 16 THR 22 MET 25 -0.41538
715 17 THR 22 PRO 26 -0.42077
716 18 THR 22 SER 27 -0.38694
717 19 LEU 23 MET 25 -0.61466
718 20 PRO 26 ASP 28 -1.13749
719 21 PRO 26 GLY 38 -0.91408
720 22 SER 27 GLY 37 -0.49606
721 23 GLY 38 ILE 40 -0.80746
722 24 TRP 39 MET 41 -0.63973
723 25 TRP 39 MET 44 -0.36629
724 26 ILE 40 GLN 43 -0.41854
725 27 MET 41 GLN 43 -0.53259
726 28 SER 42 MET 44 -1.20174
727 29 ALA 52 GLU 54 -0.74647
728 30 ALA 52 TRP 101 -0.43199
729 31 LYS 53 LYS 103 -0.35051
730 32 GLU 54 LYS 104 -0.82866
731 33 ILE 55 VAL 105 -0.63923
732 34 GLY 58 VAL 60 -0.66245
733 35 GLY 58 GLY 111 -0.45563
734 36 VAL 60 SER 107 -0.57628
735 37 VAL 65 GLU 99 -0.32091
736 38 GLU 66 VAL 79 -0.37410
737 39 GLU 66 VAL 80 -0.44976
738 40 GLU 66 VAL 100 -0.38051
739 41 SER 67 VAL 79 -0.38404
740 42 ASN 69 GLY 84 -0.44558
741 43 PHE 70 GLN 85 -0.30281
742 44 PRO 73 SER 75 -0.58004
743 45 ILE 74 LEU 87 -0.36597
744 46 SER 75 LYS 88 -0.43928
745 47 CYS 81 ARG 91 -0.33353
746 48 CYS 82 GLY 90 -0.77297
747 49 SER 93 LYS 95 -0.61691
748 50 LYS 95 LYS 97 -0.60197
749 51 GLY 111 ARG 113 -0.60554
750 52 VAL 116 ALA 119 -0.30119
751 53 VAL 116 VAL 120 -0.50603
752 54 THR 117 ALA 119 -0.74170
753 55 ALA 119 PHE 121 -1.18959
754 56 ALA 119 THR 122 -0.68477
755 57 VAL 120 THR 122 -1.14450
756 58 VAL 120 PHE 123 -0.55019
757 59 PHE 121 PHE 123 -1.03992
758 60 PHE 121 VAL 124 -0.55853
759 61 THR 122 VAL 124 -1.12794
760 62 THR 122 ALA 125 -0.64836
761 63 PHE 123 ALA 125 -1.16185
762 64 PHE 123 VAL 126 -0.36296
763 65 VAL 124 VAL 126 -0.82039
764 66 VAL 126 THR 134 -0.51629
765 67 ASN 128 SER 132 -0.38652
766 68 ASN 128 ARG 133 -0.57746
767 69 PRO 136 GLU 138 -0.71347
768 70 ARG 137 ASN 139 -0.89040
769 71 GLU 138 ASN 140 -0.98637
770 72 GLU 138 GLN 141 -0.36130
771 73 ASN 139 GLN 141 -1.24524
772 74 ASN 139 GLU 142 -0.64564
773 75 ASN 140 GLU 142 -1.29312
774 76 ASN 140 LEU 143 -0.57579
775 77 GLN 141 LEU 143 -1.15164
776 78 GLN 141 GLU 144 -0.47175
777 79 GLU 142 GLU 144 -1.19170
778 80 GLU 142 LYS 145 -0.60339
779 81 LEU 143 LYS 145 -1.39497
780 82 LEU 143 ALA 146 -0.51037
781 83 GLU 144 ALA 146 -1.11149
782 84 GLU 144 LEU 147 -0.36157
783 85 LYS 145 LEU 147 -1.12941
784 86 LYS 145 ALA 148 -0.42562
785 87 ALA 146 ALA 148 -1.22436
786 88 ALA 146 LEU 149 -0.39312
787 89 LEU 147 LEU 149 -1.05115
788 90 LEU 147 ILE 150 -0.45482
789 91 ALA 148 ILE 150 -1.24139
790 92 ALA 148 SER 151 -0.57300
791 93 LEU 149 SER 151 -1.09424
792 94 LEU 149 GLU 152 -0.54182
793 95 ILE 150 GLU 152 -1.06588
794 96 SER 151 GLN 153 -0.68476
796 Electrostatic contacts after pruning:
797 1 THR 7 LYS 9 -0.79919
798 2 ASP 8 GLN 85 -0.50970
799 3 LYS 9 GLY 84 -0.97172
800 4 ASN 10 TYR 83 -0.43451
801 5 ARG 12 ILE 55 -0.40244
802 6 GLN 13 ALA 56 -0.44533
803 7 LEU 18 LEU 20 -1.03197
804 8 LEU 18 GLY 48 -0.89663
805 9 LEU 19 MET 46 -0.34692
806 10 ARG 21 MET 25 -0.47300
807 11 ARG 21 PRO 26 -0.45657
808 12 THR 22 ALA 24 -0.96969
809 13 THR 22 PRO 26 -0.42077
810 14 THR 22 SER 27 -0.38694
811 15 LEU 23 MET 25 -0.61466
812 16 PRO 26 ASP 28 -1.13749
813 17 PRO 26 GLY 38 -0.91408
814 18 SER 27 GLY 37 -0.49606
815 19 GLY 38 ILE 40 -0.80746
816 20 TRP 39 MET 41 -0.63973
817 21 TRP 39 MET 44 -0.36629
818 22 ILE 40 GLN 43 -0.41854
819 23 MET 41 GLN 43 -0.53259
820 24 SER 42 MET 44 -1.20174
821 25 ALA 52 GLU 54 -0.74647
822 26 ALA 52 TRP 101 -0.43199
823 27 LYS 53 LYS 103 -0.35051
824 28 GLU 54 LYS 104 -0.82866
825 29 ILE 55 VAL 105 -0.63923
826 30 GLY 58 VAL 60 -0.66245
827 31 GLY 58 GLY 111 -0.45563
828 32 VAL 60 SER 107 -0.57628
829 33 VAL 65 GLU 99 -0.32091
830 34 GLU 66 VAL 80 -0.44976
831 35 GLU 66 VAL 100 -0.38051
832 36 SER 67 VAL 79 -0.38404
833 37 ASN 69 GLY 84 -0.44558
834 38 PHE 70 GLN 85 -0.30281
835 39 PRO 73 SER 75 -0.58004
836 40 ILE 74 LEU 87 -0.36597
837 41 SER 75 LYS 88 -0.43928
838 42 CYS 81 ARG 91 -0.33353
839 43 CYS 82 GLY 90 -0.77297
840 44 SER 93 LYS 95 -0.61691
841 45 LYS 95 LYS 97 -0.60197
842 46 GLY 111 ARG 113 -0.60554
843 47 VAL 116 VAL 120 -0.50603
844 48 THR 117 ALA 119 -0.74170
845 49 ALA 119 PHE 121 -1.18959
846 50 ALA 119 THR 122 -0.68477
847 51 VAL 120 THR 122 -1.14450
848 52 VAL 120 PHE 123 -0.55019
849 53 PHE 121 PHE 123 -1.03992
850 54 PHE 121 VAL 124 -0.55853
851 55 THR 122 VAL 124 -1.12794
852 56 THR 122 ALA 125 -0.64836
853 57 PHE 123 ALA 125 -1.16185
854 58 PHE 123 VAL 126 -0.36296
855 59 VAL 124 VAL 126 -0.82039
856 60 VAL 126 THR 134 -0.51629
857 61 ASN 128 ARG 133 -0.57746
858 62 PRO 136 GLU 138 -0.71347
859 63 ARG 137 ASN 139 -0.89040
860 64 GLU 138 ASN 140 -0.98637
861 65 GLU 138 GLN 141 -0.36130
862 66 ASN 139 GLN 141 -1.24524
863 67 ASN 139 GLU 142 -0.64564
864 68 ASN 140 GLU 142 -1.29312
865 69 ASN 140 LEU 143 -0.57579
866 70 GLN 141 LEU 143 -1.15164
867 71 GLN 141 GLU 144 -0.47175
868 72 GLU 142 GLU 144 -1.19170
869 73 GLU 142 LYS 145 -0.60339
870 74 LEU 143 LYS 145 -1.39497
871 75 LEU 143 ALA 146 -0.51037
872 76 GLU 144 ALA 146 -1.11149
873 77 GLU 144 LEU 147 -0.36157
874 78 LYS 145 LEU 147 -1.12941
875 79 LYS 145 ALA 148 -0.42562
876 80 ALA 146 ALA 148 -1.22436
877 81 ALA 146 LEU 149 -0.39312
878 82 LEU 147 LEU 149 -1.05115
879 83 LEU 147 ILE 150 -0.45482
880 84 ALA 148 ILE 150 -1.24139
881 85 ALA 148 SER 151 -0.57300
882 86 LEU 149 SER 151 -1.09424
883 87 LEU 149 GLU 152 -0.54182
884 88 ILE 150 GLU 152 -1.06588
885 89 SER 151 GLN 153 -0.68476
886 parallel beta 1 52 55 102 105
887 antiparallel beta 2 7 10 85 82
1158 LEU 20 ARG 21 THR 22
1159 PRO 26 MET 25 ALA 24
1161 LEU 23 ALA 24 MET 25
1162 THR 29 ASP 28 SER 27
1164 TRP 39 ILE 40 MET 41
1165 ASP 45 MET 44 GLN 43
1167 VAL126 ASP127 ASN128 ASN129
1168 THR134 ARG133 SER132 ARG131
1169 Constants of electrostatic interaction energy expression.
1170 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
1171 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
1172 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
1173 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
1174 Total average electrostatic energy: -115.803486193631
1175 VDW energy between peptide-group centers: -283.613216581252
1177 Electrostatic contacts before pruning:
1178 1 THR 7 LYS 9 -0.79892
1179 2 ASP 8 GLN 85 -0.50934
1180 3 LYS 9 GLY 84 -0.97135
1181 4 ASN 10 TYR 83 -0.43457
1182 5 ARG 12 ILE 55 -0.40244
1183 6 GLN 13 ALA 56 -0.44551
1184 7 LEU 18 LEU 20 -1.03292
1185 8 LEU 18 GLY 48 -0.89637
1186 9 LEU 18 ALA 49 -0.64097
1187 10 LEU 19 MET 25 -0.39806
1188 11 LEU 19 MET 46 -0.34684
1189 12 LEU 20 MET 25 -0.38263
1190 13 ARG 21 MET 25 -0.47303
1191 14 ARG 21 PRO 26 -0.45679
1192 15 THR 22 ALA 24 -0.96966
1193 16 THR 22 MET 25 -0.41542
1194 17 THR 22 PRO 26 -0.42085
1195 18 THR 22 SER 27 -0.38719
1196 19 LEU 23 MET 25 -0.61468
1197 20 PRO 26 ASP 28 -1.13786
1198 21 PRO 26 GLY 38 -0.91385
1199 22 SER 27 GLY 37 -0.49635
1200 23 GLY 38 ILE 40 -0.80689
1201 24 TRP 39 MET 41 -0.63984
1202 25 TRP 39 MET 44 -0.36619
1203 26 ILE 40 GLN 43 -0.41871
1204 27 MET 41 GLN 43 -0.53297
1205 28 SER 42 MET 44 -1.20126
1206 29 ALA 52 GLU 54 -0.74673
1207 30 ALA 52 TRP 101 -0.43151
1208 31 LYS 53 LYS 103 -0.35016
1209 32 GLU 54 LYS 104 -0.82771
1210 33 ILE 55 VAL 105 -0.63852
1211 34 GLY 58 VAL 60 -0.66248
1212 35 GLY 58 GLY 111 -0.45557
1213 36 VAL 60 SER 107 -0.57616
1214 37 VAL 65 GLU 99 -0.32084
1215 38 GLU 66 VAL 79 -0.37441
1216 39 GLU 66 VAL 80 -0.44959
1217 40 GLU 66 VAL 100 -0.38065
1218 41 SER 67 VAL 79 -0.38404
1219 42 ASN 69 GLY 84 -0.44555
1220 43 PHE 70 GLN 85 -0.30276
1221 44 PRO 73 SER 75 -0.58021
1222 45 ILE 74 LEU 87 -0.36597
1223 46 SER 75 LYS 88 -0.43935
1224 47 CYS 81 ARG 91 -0.33346
1225 48 CYS 82 GLY 90 -0.77302
1226 49 SER 93 LYS 95 -0.61705
1227 50 LYS 95 LYS 97 -0.60182
1228 51 GLY 111 ARG 113 -0.60531
1229 52 VAL 116 ALA 119 -0.30123
1230 53 VAL 116 VAL 120 -0.50596
1231 54 THR 117 ALA 119 -0.74174
1232 55 ALA 119 PHE 121 -1.18902
1233 56 ALA 119 THR 122 -0.68458
1234 57 VAL 120 THR 122 -1.14452
1235 58 VAL 120 PHE 123 -0.55027
1236 59 PHE 121 PHE 123 -1.03980
1237 60 PHE 121 VAL 124 -0.55841
1238 61 THR 122 VAL 124 -1.12787
1239 62 THR 122 ALA 125 -0.64822
1240 63 PHE 123 ALA 125 -1.16153
1241 64 PHE 123 VAL 126 -0.36381
1242 65 VAL 124 VAL 126 -0.82166
1243 66 VAL 126 THR 134 -0.51520
1244 67 ASN 128 SER 132 -0.38638
1245 68 ASN 128 ARG 133 -0.57637
1246 69 PRO 136 GLU 138 -0.71234
1247 70 ARG 137 ASN 139 -0.88980
1248 71 GLU 138 ASN 140 -0.98681
1249 72 GLU 138 GLN 141 -0.36131
1250 73 ASN 139 GLN 141 -1.24498
1251 74 ASN 139 GLU 142 -0.64506
1252 75 ASN 140 GLU 142 -1.29272
1253 76 ASN 140 LEU 143 -0.57601
1254 77 GLN 141 LEU 143 -1.15205
1255 78 GLN 141 GLU 144 -0.47195
1256 79 GLU 142 GLU 144 -1.19143
1257 80 GLU 142 LYS 145 -0.60269
1258 81 LEU 143 LYS 145 -1.39449
1259 82 LEU 143 ALA 146 -0.51048
1260 83 GLU 144 ALA 146 -1.11228
1261 84 GLU 144 LEU 147 -0.36154
1262 85 LYS 145 LEU 147 -1.12888
1263 86 LYS 145 ALA 148 -0.42528
1264 87 ALA 146 ALA 148 -1.22471
1265 88 ALA 146 LEU 149 -0.39306
1266 89 LEU 147 LEU 149 -1.05105
1267 90 LEU 147 ILE 150 -0.45450
1268 91 ALA 148 ILE 150 -1.24119
1269 92 ALA 148 SER 151 -0.57283
1270 93 LEU 149 SER 151 -1.09418
1271 94 LEU 149 GLU 152 -0.54208
1272 95 ILE 150 GLU 152 -1.06604
1273 96 SER 151 GLN 153 -0.68487
1275 Electrostatic contacts after pruning:
1276 1 THR 7 LYS 9 -0.79892
1277 2 ASP 8 GLN 85 -0.50934
1278 3 LYS 9 GLY 84 -0.97135
1279 4 ASN 10 TYR 83 -0.43457
1280 5 ARG 12 ILE 55 -0.40244
1281 6 GLN 13 ALA 56 -0.44551
1282 7 LEU 18 LEU 20 -1.03292
1283 8 LEU 18 GLY 48 -0.89637
1284 9 LEU 19 MET 46 -0.34684
1285 10 ARG 21 MET 25 -0.47303
1286 11 ARG 21 PRO 26 -0.45679
1287 12 THR 22 ALA 24 -0.96966
1288 13 THR 22 PRO 26 -0.42085
1289 14 THR 22 SER 27 -0.38719
1290 15 LEU 23 MET 25 -0.61468
1291 16 PRO 26 ASP 28 -1.13786
1292 17 PRO 26 GLY 38 -0.91385
1293 18 SER 27 GLY 37 -0.49635
1294 19 GLY 38 ILE 40 -0.80689
1295 20 TRP 39 MET 41 -0.63984
1296 21 TRP 39 MET 44 -0.36619
1297 22 ILE 40 GLN 43 -0.41871
1298 23 MET 41 GLN 43 -0.53297
1299 24 SER 42 MET 44 -1.20126
1300 25 ALA 52 GLU 54 -0.74673
1301 26 ALA 52 TRP 101 -0.43151
1302 27 LYS 53 LYS 103 -0.35016
1303 28 GLU 54 LYS 104 -0.82771
1304 29 ILE 55 VAL 105 -0.63852
1305 30 GLY 58 VAL 60 -0.66248
1306 31 GLY 58 GLY 111 -0.45557
1307 32 VAL 60 SER 107 -0.57616
1308 33 VAL 65 GLU 99 -0.32084
1309 34 GLU 66 VAL 80 -0.44959
1310 35 GLU 66 VAL 100 -0.38065
1311 36 SER 67 VAL 79 -0.38404
1312 37 ASN 69 GLY 84 -0.44555
1313 38 PHE 70 GLN 85 -0.30276
1314 39 PRO 73 SER 75 -0.58021
1315 40 ILE 74 LEU 87 -0.36597
1316 41 SER 75 LYS 88 -0.43935
1317 42 CYS 81 ARG 91 -0.33346
1318 43 CYS 82 GLY 90 -0.77302
1319 44 SER 93 LYS 95 -0.61705
1320 45 LYS 95 LYS 97 -0.60182
1321 46 GLY 111 ARG 113 -0.60531
1322 47 VAL 116 VAL 120 -0.50596
1323 48 THR 117 ALA 119 -0.74174
1324 49 ALA 119 PHE 121 -1.18902
1325 50 ALA 119 THR 122 -0.68458
1326 51 VAL 120 THR 122 -1.14452
1327 52 VAL 120 PHE 123 -0.55027
1328 53 PHE 121 PHE 123 -1.03980
1329 54 PHE 121 VAL 124 -0.55841
1330 55 THR 122 VAL 124 -1.12787
1331 56 THR 122 ALA 125 -0.64822
1332 57 PHE 123 ALA 125 -1.16153
1333 58 PHE 123 VAL 126 -0.36381
1334 59 VAL 124 VAL 126 -0.82166
1335 60 VAL 126 THR 134 -0.51520
1336 61 ASN 128 ARG 133 -0.57637
1337 62 PRO 136 GLU 138 -0.71234
1338 63 ARG 137 ASN 139 -0.88980
1339 64 GLU 138 ASN 140 -0.98681
1340 65 GLU 138 GLN 141 -0.36131
1341 66 ASN 139 GLN 141 -1.24498
1342 67 ASN 139 GLU 142 -0.64506
1343 68 ASN 140 GLU 142 -1.29272
1344 69 ASN 140 LEU 143 -0.57601
1345 70 GLN 141 LEU 143 -1.15205
1346 71 GLN 141 GLU 144 -0.47195
1347 72 GLU 142 GLU 144 -1.19143
1348 73 GLU 142 LYS 145 -0.60269
1349 74 LEU 143 LYS 145 -1.39449
1350 75 LEU 143 ALA 146 -0.51048
1351 76 GLU 144 ALA 146 -1.11228
1352 77 GLU 144 LEU 147 -0.36154
1353 78 LYS 145 LEU 147 -1.12888
1354 79 LYS 145 ALA 148 -0.42528
1355 80 ALA 146 ALA 148 -1.22471
1356 81 ALA 146 LEU 149 -0.39306
1357 82 LEU 147 LEU 149 -1.05105
1358 83 LEU 147 ILE 150 -0.45450
1359 84 ALA 148 ILE 150 -1.24119
1360 85 ALA 148 SER 151 -0.57283
1361 86 LEU 149 SER 151 -1.09418
1362 87 LEU 149 GLU 152 -0.54208
1363 88 ILE 150 GLU 152 -1.06604
1364 89 SER 151 GLN 153 -0.68487
1365 parallel beta 1 52 55 102 105
1366 antiparallel beta 2 7 10 85 82
1375 Virtual-chain energies:
1377 EVDW= -6.300430E+02 WEIGHT= 1.000000D+00 (SC-SC)
1378 EVDW2= 5.005076E+02 WEIGHT= 1.548640D+00 (SC-p)
1379 EES= -1.212945E+03 WEIGHT= 2.001600D-01 (p-p)
1380 EBE= -2.054138E+02 WEIGHT= 1.005720D+00 (bending)
1381 ESC= 4.953794E+02 WEIGHT= 6.764000D-02 (SC local)
1382 ETORS= 1.328623E+02 WEIGHT= 1.705370D+00 (torsional)
1383 ETORSD= -5.573373E+00 WEIGHT= 1.244420D+00 (double torsional)
1384 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
1385 ECORR4= -5.546263E+02 WEIGHT= 9.158300D-01 (multi-body)
1386 ECORR5= -1.220469E+02 WEIGHT= 6.070000D-03 (multi-body)
1387 ECORR6= 2.911704E+02 WEIGHT= 2.316000D-02 (multi-body)
1388 EELLO= -1.877142E+02 WEIGHT= 1.510830D+00 (electrostatic-local)
1389 ETURN3= 1.285910E+02 WEIGHT= 2.007640D+00 (turns, 3rd order)
1390 ETURN4= 7.646126E+01 WEIGHT= 5.345000D-02 (turns, 4th order)
1391 ETURN6= 6.928867E+00 WEIGHT= 5.282000D-02 (turns, 6th order)
1392 EDIHC= 0.000000E+00 (dihedral angle constraints)
1393 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
1394 ETOT= -5.740852E+02 (total)
1396 Geometry of the virtual chain.
1397 Res Theta Phi Dsc Alpha Omega
1398 D 1 0.000 0.000 0.000 0.000 0.000
1399 MET 2 0.000 0.000 2.142 131.880 -37.618
1400 SER 3 127.001 0.000 1.150 108.400 -73.578
1401 ALA 4 110.547 -115.794 0.743 176.445 -83.296
1402 ASN 5 124.919 155.197 1.684 157.002 3.385
1403 PHE 6 118.528 101.617 2.299 124.859 142.079
1404 THR 7 126.788 -107.085 1.393 151.737 -84.080
1405 ASP 8 131.319 -123.017 1.709 142.305 -41.568
1406 LYS 9 95.243 -65.994 2.541 120.632 -127.259
1407 ASN 10 105.302 -11.921 1.684 126.158 -72.382
1408 GLY 11 151.425 -156.792 0.000 0.000 0.000
1409 ARG 12 132.804 -78.661 3.020 66.571 -118.916
1410 GLN 13 151.188 -12.859 2.240 123.332 -137.791
1411 SER 14 120.485 -78.280 1.150 139.029 -85.628
1412 LYS 15 142.634 -163.309 2.541 109.380 -58.191
1413 GLY 16 109.658 -179.242 0.000 0.000 0.000
1414 VAL 17 95.824 -57.351 1.410 147.672 -104.220
1415 LEU 18 124.519 96.861 1.939 162.668 -22.677
1416 LEU 19 130.700 -161.118 1.939 143.317 -50.788
1417 LEU 20 91.708 -85.242 1.939 160.714 -115.716
1418 ARG 21 90.595 51.994 3.020 131.879 -159.155
1419 THR 22 127.628 74.698 1.393 134.184 -59.139
1420 LEU 23 148.846 22.387 1.939 157.426 -167.662
1421 ALA 24 104.667 -53.646 0.743 126.180 -73.578
1422 MET 25 91.900 6.292 2.142 147.091 -77.802
1423 PRO 26 91.129 72.501 1.345 126.676 -138.435
1424 SER 27 115.271 -68.964 1.150 113.046 -61.246
1425 ASP 28 93.278 92.037 1.709 140.073 -163.548
1426 THR 29 94.935 17.670 1.393 172.090 -144.244
1427 ASN 30 132.384 -112.861 1.684 97.840 -88.015
1428 ALA 31 92.518 175.180 0.743 135.856 -136.195
1429 ASN 32 126.045 73.847 1.684 102.322 -93.860
1430 GLY 33 94.847 -69.028 0.000 0.000 0.000
1431 ASP 34 124.651 172.570 1.709 139.797 -18.382
1432 ILE 35 93.831 164.551 1.776 121.696 -94.928
1433 PHE 36 137.783 95.276 2.299 171.166 141.549
1434 GLY 37 114.128 -72.143 0.000 0.000 0.000
1435 GLY 38 95.997 -37.231 0.000 141.000 111.744
1436 TRP 39 176.721 8.915 2.605 148.411 103.858
1437 ILE 40 93.307 -79.996 1.776 118.608 -71.325
1438 MET 41 93.080 55.370 2.142 132.532 -122.720
1439 SER 42 93.081 65.882 1.150 85.353 -59.705
1440 GLN 43 91.749 79.472 2.240 113.665 58.234
1441 MET 44 90.716 -78.920 2.142 93.353 -46.075
1442 ASP 45 92.908 -41.826 1.709 150.850 -9.145
1443 MET 46 93.818 179.216 2.142 131.362 111.592
1444 GLY 47 145.769 63.143 0.000 0.000 0.000
1445 GLY 48 140.240 -174.509 0.000 0.000 0.000
1446 ALA 49 154.864 18.656 0.743 155.575 -62.697
1447 ILE 50 93.219 -62.943 1.776 156.772 -57.519
1448 LEU 51 128.416 -46.342 1.939 168.422 -178.543
1449 ALA 52 133.028 -139.733 0.743 147.465 -58.610
1450 LYS 53 121.077 86.789 2.541 99.615 69.818
1451 GLU 54 95.264 -93.850 2.254 125.846 -32.789
1452 ILE 55 105.442 20.703 1.776 118.252 -116.391
1453 ALA 56 134.939 158.168 0.743 138.312 -69.910
1454 HIS 57 130.244 -161.747 2.113 163.530 -38.392
1455 GLY 58 139.382 -138.271 0.000 0.000 0.000
1456 ARG 59 127.583 123.657 3.020 168.762 -57.657
1457 VAL 60 92.279 -72.500 1.410 88.204 -93.449
1458 VAL 61 102.089 48.575 1.410 136.584 -95.584
1459 THR 62 151.827 145.211 1.393 134.105 -120.972
1460 VAL 63 139.014 -73.697 1.410 144.542 -92.486
1461 ALA 64 129.913 -33.999 0.743 130.081 -79.573
1462 VAL 65 92.798 -177.395 1.410 121.580 -76.214
1463 GLU 66 115.799 111.032 2.254 162.150 167.675
1464 SER 67 136.666 -50.401 1.150 113.355 -91.532
1465 MET 68 136.371 -156.700 2.142 120.766 -119.934
1466 ASN 69 134.088 -150.949 1.684 127.257 106.625
1467 PHE 70 125.636 -84.027 2.299 155.165 1.841
1468 ILE 71 93.898 -147.401 1.776 99.914 -83.527
1469 LYS 72 134.498 89.077 2.541 111.648 -104.292
1470 PRO 73 102.309 -83.653 1.345 103.206 -109.242
1471 ILE 74 96.872 -76.533 1.776 165.083 143.307
1472 SER 75 107.094 155.012 1.150 118.381 -74.011
1473 VAL 76 94.710 -20.546 1.410 173.939 -47.413
1474 GLY 77 124.977 172.403 0.000 0.000 0.000
1475 ASP 78 136.892 -179.790 1.709 140.544 -41.696
1476 VAL 79 110.819 -62.773 1.410 160.966 -5.703
1477 VAL 80 118.211 -53.078 1.410 109.177 -96.495
1478 CYS 81 130.519 -152.196 1.237 103.036 -67.208
1479 CYS 82 93.127 -129.302 1.237 169.201 -176.262
1480 TYR 83 115.171 42.568 2.484 104.978 -84.629
1481 GLY 84 146.260 179.264 0.000 0.000 0.000
1482 GLN 85 162.893 -178.919 2.240 122.903 29.990
1483 CYS 86 92.511 -101.380 1.237 94.584 -94.559
1484 LEU 87 139.425 106.257 1.939 148.394 -153.361
1485 LYS 88 92.851 -106.633 2.541 105.082 -112.053
1486 VAL 89 118.806 58.727 1.410 135.673 -41.352
1487 GLY 90 117.773 -124.688 0.000 0.000 0.000
1488 ARG 91 167.182 -81.556 3.020 148.294 145.116
1489 SER 92 131.457 -40.353 1.150 114.372 -75.645
1490 SER 93 127.259 -67.757 1.150 166.330 -95.486
1491 ILE 94 140.101 -169.216 1.776 132.673 -89.883
1492 LYS 95 94.989 171.593 2.541 97.022 -79.676
1493 ILE 96 94.733 61.388 1.776 160.988 87.923
1494 LYS 97 94.115 149.283 2.541 83.780 93.544
1495 VAL 98 93.632 65.844 1.410 165.929 -79.646
1496 GLU 99 125.828 115.284 2.254 130.616 -54.386
1497 VAL 100 125.581 -104.185 1.410 120.858 -68.912
1498 TRP 101 134.215 -92.226 2.605 108.533 -122.719
1499 VAL 102 104.171 -150.537 1.410 137.083 -70.714
1500 LYS 103 94.571 140.901 2.541 102.481 -96.562
1501 LYS 104 138.650 77.190 2.541 123.150 -60.277
1502 VAL 105 121.595 -81.605 1.410 159.148 150.022
1503 ALA 106 131.763 -177.180 0.743 152.017 -64.133
1504 SER 107 131.935 179.886 1.150 134.930 140.451
1505 GLU 108 132.223 -81.001 2.254 134.080 -116.943
1506 PRO 109 119.569 -142.227 1.345 122.013 -128.763
1507 ILE 110 119.933 -86.327 1.776 125.012 -64.619
1508 GLY 111 106.882 99.705 0.000 146.807 -36.270
1509 GLU 112 151.231 -109.699 2.254 92.510 -58.427
1510 ARG 113 105.808 -45.596 3.020 112.303 -16.354
1511 TYR 114 94.491 -39.492 2.484 147.917 -130.647
1512 CYS 115 121.239 145.733 1.237 108.384 -83.866
1513 VAL 116 113.442 40.903 1.410 130.485 -78.914
1514 THR 117 90.780 -78.609 1.393 140.600 -77.066
1515 ASP 118 93.078 121.809 1.709 82.701 -86.117
1516 ALA 119 93.195 95.712 0.743 135.267 -80.069
1517 VAL 120 91.097 -62.788 1.410 157.635 78.365
1518 PHE 121 92.305 99.642 2.299 125.321 -71.447
1519 THR 122 91.563 41.817 1.393 119.062 -117.296
1520 PHE 123 92.143 44.160 2.299 145.174 -98.408
1521 VAL 124 92.369 47.174 1.410 132.026 -97.068
1522 ALA 125 92.178 42.993 0.743 127.428 -74.091
1523 VAL 126 91.322 43.874 1.410 133.077 -90.399
1524 ASP 127 92.422 59.398 1.709 94.726 -85.158
1525 ASN 128 91.131 83.167 1.684 100.622 -100.394
1526 ASN 129 125.292 46.460 1.684 147.231 -109.494
1527 GLY 130 104.001 -171.807 0.000 0.000 0.000
1528 ARG 131 94.530 -76.623 3.020 129.365 -172.286
1529 SER 132 113.545 41.656 1.150 115.728 -75.479
1530 ARG 133 94.014 -74.509 3.020 132.241 -18.240
1531 THR 134 132.792 117.177 1.393 145.490 -96.345
1532 ILE 135 136.847 -96.755 1.776 175.152 131.224
1533 PRO 136 114.674 -156.228 1.345 102.145 -89.558
1534 ARG 137 109.799 -65.085 3.020 115.613 -154.126
1535 GLU 138 89.887 168.335 2.254 88.398 -129.952
1536 ASN 139 88.548 66.874 1.684 145.498 -22.637
1537 ASN 140 88.460 67.484 1.684 96.139 -139.449
1538 GLN 141 89.374 62.044 2.240 127.273 -171.297
1539 GLU 142 90.452 48.432 2.254 123.902 15.378
1540 LEU 143 90.137 45.046 1.939 127.355 -69.760
1541 GLU 144 90.073 51.189 2.254 125.570 134.970
1542 LYS 145 89.398 51.139 2.541 108.518 -29.330
1543 ALA 146 88.941 46.288 0.743 123.744 -77.959
1544 LEU 147 89.455 56.146 1.939 142.897 -38.111
1545 ALA 148 89.263 54.927 0.743 128.406 -74.903
1546 LEU 149 89.162 51.966 1.939 138.580 -85.296
1547 ILE 150 90.429 56.354 1.776 109.757 -54.015
1548 SER 151 90.597 46.060 1.150 108.898 -80.734
1549 GLU 152 92.413 47.868 2.254 118.004 -111.868
1550 GLN 153 93.235 43.388 2.240 160.980 -134.113
1551 PRO 154 91.916 64.702 1.345 125.731 -138.706
1552 LEU 155 115.749 -67.712 1.939 165.036 2.502
1553 D 156 120.918 -149.386 0.000 0.000 0.000
1554 SUMSL return code: 4
1555 # of energy evaluations: 707
1556 # of energy evaluations/sec: 5.081
1557 Processor 0 is finishing work.
1558 Total time 139.603570000000 sec