1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : T0149C_dihc.inp
5 Output file : T0149C_dihc.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: -7943731. -7943731
44 MPI: node= 0 iseed(4)= 0 0 -121
46 ran_num 0.133483634617512
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: 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:
200 NZ_START= 2 NZ_END= 127
202 Initial geometry will be read in.
204 Geometry of the virtual chain.
205 Res Theta Phi Dsc Alpha Omega
206 D 1 0.000 0.000 0.000 0.000 0.000
207 GLY 2 0.000 0.000 0.000 165.479 167.131
208 LEU 3 94.524 0.000 1.939 159.116 -7.695
209 LEU 4 125.378 147.356 1.939 161.073 -5.801
210 PHE 5 120.034 -154.559 2.299 160.397 170.500
211 ASN 6 131.140 -161.499 1.684 143.367 115.467
212 THR 7 127.891 -173.562 1.393 141.474 -73.965
213 ASN 8 93.898 -166.766 1.684 98.581 -79.252
214 GLY 9 125.976 61.549 0.000 0.000 0.000
215 PHE 10 95.292 -91.505 2.299 108.000 -81.829
216 MET 11 111.090 172.469 2.142 148.260 74.899
217 LEU 12 90.597 158.439 1.939 115.033 -90.960
218 GLU 13 91.836 66.954 2.254 144.689 -54.085
219 GLU 14 91.919 41.209 2.254 148.992 -113.479
220 ASN 15 91.904 47.909 1.684 117.690 -91.985
221 VAL 16 92.619 44.611 1.410 110.993 -102.895
222 VAL 17 92.124 47.170 1.410 133.322 -130.042
223 SER 18 90.134 41.688 1.150 110.757 -73.703
224 THR 19 90.448 74.505 1.393 111.823 -99.184
225 LYS 20 94.233 38.673 2.541 117.477 -47.740
226 PRO 21 94.003 63.537 1.345 97.415 -73.043
227 ARG 22 108.286 -68.201 3.020 134.727 88.207
228 PHE 23 153.834 170.600 2.299 126.402 9.518
229 HIS 24 107.952 -169.222 2.113 147.350 154.883
230 PHE 25 123.795 -159.122 2.299 163.092 98.357
231 ILE 26 120.890 -168.102 1.776 149.428 98.912
232 ALA 27 118.576 -172.627 0.743 176.438 -84.810
233 ASP 28 126.375 -169.054 1.709 127.878 -134.457
234 LYS 29 113.307 -162.515 2.541 128.237 -127.930
235 GLN 30 109.594 -165.635 2.240 121.787 -102.712
236 ASN 31 91.494 -68.721 1.684 143.121 -140.611
237 ASP 32 96.761 -17.471 1.709 158.028 -152.193
238 ILE 33 120.730 94.316 1.776 139.895 38.579
239 SER 34 124.977 -144.776 1.150 127.481 -33.560
240 SER 35 124.536 -167.837 1.150 125.439 -146.087
241 ILE 36 123.899 -159.881 1.776 169.379 -49.934
242 VAL 37 128.251 -177.843 1.410 171.670 177.145
243 VAL 38 129.120 -165.600 1.410 160.315 -75.340
244 GLU 39 131.239 -173.044 2.254 149.140 167.056
245 LEU 40 120.758 -124.023 1.939 169.990 161.591
246 ASP 41 144.069 -135.602 1.709 97.481 -91.534
247 TYR 42 93.046 38.244 2.484 95.452 -108.818
248 PRO 43 113.657 69.301 1.345 99.680 -114.679
249 VAL 44 91.786 -78.521 1.410 146.105 -78.648
250 ASP 45 93.891 105.330 1.709 114.684 -63.876
251 ILE 46 93.223 40.937 1.776 121.037 -112.611
252 SER 47 97.032 37.530 1.150 108.338 -84.127
253 GLU 48 95.727 31.658 2.254 149.346 -152.329
254 VAL 49 92.748 41.331 1.410 130.210 -2.451
255 SER 50 93.203 45.332 1.150 104.492 -82.728
256 ARG 51 94.679 39.114 3.020 109.561 -87.649
257 VAL 52 92.927 37.226 1.410 129.807 -99.849
258 MET 53 91.916 45.749 2.142 108.977 -58.726
259 GLU 54 91.772 47.630 2.254 119.031 -105.695
260 ASN 55 95.772 40.774 1.684 112.055 -77.656
261 LEU 56 98.208 30.420 1.939 137.523 -41.700
262 LEU 57 93.585 38.296 1.939 147.809 -82.521
263 LEU 58 93.190 41.020 1.939 122.952 -103.201
264 GLU 59 93.508 46.348 2.254 109.323 -110.960
265 SER 60 94.026 36.305 1.150 106.622 -84.757
266 ALA 61 92.590 40.133 0.743 127.269 -77.986
267 ASP 62 91.023 54.841 1.709 128.056 -143.871
268 LYS 63 92.616 58.109 2.541 95.075 -75.223
269 LEU 64 108.181 43.106 1.939 146.953 -37.335
270 LEU 65 106.230 -75.663 1.939 125.065 -53.758
271 ARG 66 140.042 -177.918 3.020 128.286 -174.089
272 TYR 67 107.709 -162.560 2.484 151.885 0.124
273 LYS 68 135.739 -170.939 2.541 150.169 -91.748
274 GLY 69 124.018 -173.842 0.000 0.000 0.000
275 MET 70 122.698 -170.500 2.142 128.549 -128.716
276 LEU 71 125.986 -171.444 1.939 151.294 -5.602
277 TRP 72 131.752 -173.195 2.605 129.634 -92.826
278 ILE 73 108.975 -172.244 1.776 142.768 59.741
279 ASP 74 122.503 -165.957 1.709 133.016 -150.954
280 GLY 75 94.384 -174.797 0.000 0.000 0.000
281 GLU 76 96.811 99.905 2.254 149.119 11.945
282 PRO 77 94.275 -18.356 1.345 121.924 -137.250
283 ASN 78 110.447 -69.708 1.684 141.359 -27.564
284 ARG 79 135.112 176.663 3.020 108.781 42.805
285 LEU 80 114.741 -175.405 1.939 176.454 6.848
286 LEU 81 131.913 -173.804 1.939 140.015 123.200
287 PHE 82 111.679 -171.402 2.299 137.927 -128.153
288 GLN 83 128.063 -177.253 2.240 139.095 -125.309
289 GLY 84 117.296 -167.290 0.000 0.000 0.000
290 VAL 85 143.921 -79.774 1.410 123.424 -95.830
291 GLN 86 105.411 -28.263 2.240 111.193 -108.749
292 ARG 87 93.138 -11.835 3.020 135.637 -139.585
293 LEU 88 124.969 116.226 1.939 153.363 -109.881
294 TYR 89 132.050 -77.576 2.484 148.087 -27.679
295 SER 90 147.523 -162.143 1.150 122.021 -80.901
296 ALA 91 127.730 -153.700 0.743 124.272 -169.203
297 ASP 92 125.530 -171.106 1.709 120.937 -111.429
298 TRP 93 120.250 -166.935 2.605 122.744 156.464
299 ASP 94 133.978 -167.748 1.709 148.422 35.392
300 ARG 95 125.882 -155.710 3.020 109.962 155.771
301 PRO 96 127.864 -169.732 1.345 130.365 -131.209
302 TRP 97 139.885 -142.070 2.605 136.093 -124.691
303 GLY 98 128.708 154.835 0.000 0.000 0.000
304 ASP 99 102.719 -79.500 1.709 141.857 -131.976
305 GLU 100 93.290 -8.324 2.254 135.702 -3.005
306 LYS 101 121.988 84.925 2.541 106.767 131.359
307 PRO 102 118.309 -165.381 1.345 124.475 -133.788
308 HIS 103 122.459 -150.703 2.113 119.660 38.805
309 SER 104 123.576 -157.092 1.150 141.973 -75.490
310 THR 105 130.051 -167.061 1.393 139.615 -85.973
311 MET 106 125.813 -155.750 2.142 166.971 -29.017
312 VAL 107 131.255 -171.658 1.410 142.264 -84.894
313 PHE 108 120.489 -155.935 2.299 128.617 97.641
314 ILE 109 148.886 -159.611 1.776 111.854 -87.246
315 GLY 110 99.786 -147.385 0.000 0.000 0.000
316 ILE 111 154.245 -69.014 1.776 150.333 -104.602
317 GLN 112 93.905 -72.446 2.240 135.900 -135.075
318 LEU 113 91.629 32.825 1.939 114.632 -141.507
319 PRO 114 111.360 44.245 1.345 68.434 -59.097
320 GLU 115 94.843 0.409 2.254 144.614 80.250
321 GLU 116 88.433 66.490 2.254 109.753 -93.798
322 GLU 117 90.370 47.993 2.254 112.230 -57.070
323 ILE 118 91.974 44.488 1.776 141.418 -101.459
324 ARG 119 91.538 41.181 3.020 150.335 160.362
325 ALA 120 90.174 50.898 0.743 131.060 -76.388
326 ALA 121 90.293 48.414 0.743 128.162 -76.094
327 PHE 122 90.215 45.540 2.299 136.816 -116.954
328 ALA 123 90.789 50.907 0.743 127.327 -75.643
329 GLY 124 90.790 60.409 0.000 0.000 0.000
330 LEU 125 93.217 52.276 1.939 112.643 -70.070
331 ARG 126 92.490 79.533 3.020 101.294 91.572
332 LYS 127 93.418 170.143 2.541 104.113 -121.933
333 D 128 93.040 84.642 0.000 0.000 0.000
334 FTORS factor = 50.0000000000000
335 > ----------------------EEEEE-------EEEEE------HHHHHHHHHHHHHH-------EEEEEEE--
336 > ---EEEE----------------------EEEEEE---HHHHHHHHHHHH---
338 Energy evaluation or minimization calculation.
340 Conformations will be energy-minimized.
341 ********************************************************************************
344 Virtual-chain energies:
346 EVDW= -5.006488E+02 WEIGHT= 1.000000D+00 (SC-SC)
347 EVDW2= 5.467209E+02 WEIGHT= 1.548640D+00 (SC-p)
348 EES= -1.067603E+03 WEIGHT= 2.001600D-01 (p-p)
349 EBE= -1.962811E+02 WEIGHT= 1.005720D+00 (bending)
350 ESC= 4.242914E+02 WEIGHT= 6.764000D-02 (SC local)
351 ETORS= 1.025242E+02 WEIGHT= 1.705370D+00 (torsional)
352 ETORSD= -1.452032E+01 WEIGHT= 1.244420D+00 (double torsional)
353 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
354 ECORR4= -7.213162E+02 WEIGHT= 9.158300D-01 (multi-body)
355 ECORR5= 2.720249E+02 WEIGHT= 6.070000D-03 (multi-body)
356 ECORR6= -3.107746E+02 WEIGHT= 2.316000D-02 (multi-body)
357 EELLO= -1.990690E+02 WEIGHT= 1.510830D+00 (electrostatic-local)
358 ETURN3= 1.141793E+02 WEIGHT= 2.007640D+00 (turns, 3rd order)
359 ETURN4= 9.655725E+01 WEIGHT= 5.345000D-02 (turns, 4th order)
360 ETURN6= 2.836933E+01 WEIGHT= 5.282000D-02 (turns, 6th order)
361 EDIHC= 4.201207E+00 (dihedral angle constraints)
362 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
363 ETOT= -6.064158E+02 (total)
654 PRO 21 ARG 22 PHE 23 HIS 24 PHE 25 ILE 26 ALA 27 ASP 28 LYS 29
655 GLU 39 VAL 38 VAL 37 ILE 36 SER 35 SER 34 ILE 33 ASP 32 ASN 31
657 TYR 67 LYS 68 GLY 69 MET 70 LEU 71 TRP 72 ILE 73 ASP 74
658 GLN 83 PHE 82 LEU 81 LEU 80 ARG 79 ASN 78 PRO 77 GLU 76
660 GLU 76 PRO 77 ASN 78 ARG 79 LEU 80 LEU 81 PHE 82 GLN 83 GLY 84
661 ASP 94 TRP 93 ASP 92 ALA 91 SER 90 TYR 89 LEU 88 ARG 87 GLN 86
663 VAL 85 GLN 86 ARG 87 LEU 88 TYR 89 SER 90 ALA 91 ASP 92 TRP 93 ASP 94 ARG 95 PRO 96 TRP 97
664 ILE111 GLY110 ILE109 PHE108 VAL107 MET106 THR105 SER104 HIS103 PRO102 LYS101 GLU100 ASP 99
665 Constants of electrostatic interaction energy expression.
666 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
667 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
668 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
669 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
670 Total average electrostatic energy: -138.790696735955
671 VDW energy between peptide-group centers: -264.392414512063
673 Electrostatic contacts before pruning:
674 1 GLY 2 VAL 38 -0.34883
675 2 LEU 3 VAL 37 -0.91422
676 3 LEU 4 ILE 36 -1.01485
677 4 PHE 5 SER 35 -1.07724
678 5 ASN 6 SER 34 -0.85894
679 6 THR 7 ILE 33 -0.36905
680 7 THR 7 SER 34 -0.31362
681 8 ASN 8 ILE 33 -0.30164
682 9 PHE 10 LEU 12 -0.72283
683 10 PHE 10 GLU 13 -0.30465
684 11 MET 11 GLU 13 -1.20893
685 12 MET 11 GLU 14 -0.60662
686 13 LEU 12 GLU 14 -1.05541
687 14 LEU 12 ASN 15 -0.52690
688 15 GLU 13 ASN 15 -1.09401
689 16 GLU 13 VAL 16 -0.52298
690 17 GLU 14 VAL 16 -1.02939
691 18 GLU 14 VAL 17 -0.62084
692 19 ASN 15 VAL 17 -1.28121
693 20 VAL 16 SER 18 -0.64247
694 21 VAL 17 THR 19 -1.21252
695 22 VAL 17 LYS 20 -0.31190
696 23 SER 18 LYS 20 -0.62299
697 24 SER 18 PRO 21 -0.31449
698 25 PRO 21 GLU 39 -0.76173
699 26 ARG 22 VAL 38 -1.06556
700 27 ARG 22 GLU 39 -0.44803
701 28 ARG 22 LEU 71 -0.34447
702 29 PHE 23 VAL 37 -1.02140
703 30 PHE 23 MET 70 -0.72995
704 31 HIS 24 ILE 36 -1.09797
705 32 HIS 24 GLY 69 -0.78084
706 33 PHE 25 SER 35 -1.04153
707 34 PHE 25 LYS 68 -0.85223
708 35 ILE 26 SER 34 -1.01828
709 36 ILE 26 TYR 67 -0.93764
710 37 ALA 27 ILE 33 -1.13873
711 38 ALA 27 ARG 66 -1.18932
712 39 ASP 28 ASN 31 -0.30858
713 40 ASP 28 ASP 32 -1.06867
714 41 ASP 28 LEU 65 -0.90598
715 42 LYS 29 ASN 31 -1.36332
716 43 LYS 29 LEU 64 -0.33138
717 44 GLU 39 VAL 44 -0.33434
718 45 PRO 43 ASP 45 -0.86887
719 46 PRO 43 ILE 46 -0.56995
720 47 VAL 44 ILE 46 -0.96431
721 48 VAL 44 SER 47 -0.68246
722 49 VAL 44 GLU 48 -0.35948
723 50 ASP 45 SER 47 -0.94516
724 51 ASP 45 GLU 48 -0.65366
725 52 ILE 46 GLU 48 -0.97733
726 53 ILE 46 VAL 49 -0.54062
727 54 SER 47 VAL 49 -1.01315
728 55 SER 47 SER 50 -0.58755
729 56 GLU 48 SER 50 -1.04392
730 57 GLU 48 ARG 51 -0.71577
731 58 VAL 49 ARG 51 -1.09135
732 59 VAL 49 VAL 52 -0.64277
733 60 SER 50 VAL 52 -1.05458
734 61 SER 50 MET 53 -0.50837
735 62 ARG 51 MET 53 -1.06783
736 63 ARG 51 GLU 54 -0.56190
737 64 VAL 52 GLU 54 -1.02753
738 65 VAL 52 ASN 55 -0.68025
739 66 VAL 52 LEU 56 -0.38567
740 67 MET 53 ASN 55 -0.91029
741 68 MET 53 LEU 56 -0.62312
742 69 GLU 54 LEU 56 -0.88988
743 70 GLU 54 LEU 57 -0.60635
744 71 ASN 55 LEU 57 -1.06016
745 72 ASN 55 LEU 58 -0.53805
746 73 LEU 56 LEU 58 -0.96142
747 74 LEU 56 GLU 59 -0.61117
748 75 LEU 57 GLU 59 -1.11216
749 76 LEU 57 SER 60 -0.75026
750 77 LEU 58 SER 60 -1.08465
751 78 LEU 58 ALA 61 -0.44722
752 79 GLU 59 ALA 61 -0.91669
753 80 SER 60 ASP 62 -0.85014
754 81 ALA 61 LYS 63 -0.55622
755 82 TYR 67 GLN 83 -0.33698
756 83 LYS 68 PHE 82 -0.59878
757 84 GLY 69 LEU 81 -0.70618
758 85 MET 70 LEU 80 -0.76916
759 86 LEU 71 ARG 79 -0.88057
760 87 TRP 72 ASN 78 -1.04257
761 88 ILE 73 PRO 77 -0.71674
762 89 ASP 74 GLU 76 -1.18720
763 90 GLU 76 ASP 94 -0.30298
764 91 PRO 77 TRP 93 -0.93626
765 92 ASN 78 ASP 92 -1.04093
766 93 ARG 79 ALA 91 -1.08233
767 94 LEU 80 SER 90 -0.86365
768 95 LEU 81 TYR 89 -0.67214
769 96 PHE 82 LEU 88 -0.36433
770 97 GLN 83 GLY 110 -0.31811
771 98 GLY 84 GLN 86 -0.86864
772 99 GLY 84 GLY 110 -0.57870
773 100 GLN 86 ILE 109 -0.36639
774 101 ARG 87 ILE 109 -0.56146
775 102 LEU 88 PHE 108 -0.92263
776 103 LEU 88 ILE 109 -0.49040
777 104 TYR 89 VAL 107 -1.10831
778 105 SER 90 MET 106 -1.02064
779 106 ALA 91 THR 105 -1.10827
780 107 ASP 92 SER 104 -1.10712
781 108 TRP 93 HIS 103 -1.16976
782 109 ASP 94 PRO 102 -0.90438
783 110 ARG 95 LYS 101 -0.91060
784 111 PRO 96 GLU 100 -0.44840
785 112 TRP 97 ASP 99 -0.99665
786 113 ILE 109 LEU 113 -0.58944
787 114 GLY 110 GLN 112 -1.28757
788 115 GLY 110 LEU 113 -0.49208
789 116 GLY 110 PRO 114 -0.54625
790 117 ILE 111 PRO 114 -0.33280
791 118 ILE 111 GLU 115 -0.53243
792 119 GLN 112 GLU 115 -0.40085
793 120 LEU 113 GLU 115 -0.70492
794 121 PRO 114 GLU 116 -1.10184
795 122 PRO 114 GLU 117 -0.58447
796 123 GLU 115 GLU 117 -1.20802
797 124 GLU 115 ILE 118 -0.72134
798 125 GLU 116 ILE 118 -1.22293
799 126 GLU 116 ARG 119 -0.58244
800 127 GLU 117 ARG 119 -1.08555
801 128 GLU 117 ALA 120 -0.49433
802 129 ILE 118 ALA 120 -1.21059
803 130 ILE 118 ALA 121 -0.62513
804 131 ARG 119 ALA 121 -1.28421
805 132 ARG 119 PHE 122 -0.56025
806 133 ALA 120 PHE 122 -1.11956
807 134 ALA 120 ALA 123 -0.30801
808 135 ALA 121 ALA 123 -0.87775
809 136 PHE 122 GLY 124 -0.95372
811 Electrostatic contacts after pruning:
812 1 GLY 2 VAL 38 -0.34883
813 2 LEU 3 VAL 37 -0.91422
814 3 LEU 4 ILE 36 -1.01485
815 4 PHE 5 SER 35 -1.07724
816 5 ASN 6 SER 34 -0.85894
817 6 THR 7 ILE 33 -0.36905
818 7 PHE 10 LEU 12 -0.72283
819 8 PHE 10 GLU 13 -0.30465
820 9 MET 11 GLU 13 -1.20893
821 10 MET 11 GLU 14 -0.60662
822 11 LEU 12 GLU 14 -1.05541
823 12 LEU 12 ASN 15 -0.52690
824 13 GLU 13 ASN 15 -1.09401
825 14 GLU 13 VAL 16 -0.52298
826 15 GLU 14 VAL 16 -1.02939
827 16 GLU 14 VAL 17 -0.62084
828 17 ASN 15 VAL 17 -1.28121
829 18 VAL 16 SER 18 -0.64247
830 19 VAL 17 THR 19 -1.21252
831 20 VAL 17 LYS 20 -0.31190
832 21 SER 18 LYS 20 -0.62299
833 22 SER 18 PRO 21 -0.31449
834 23 PRO 21 GLU 39 -0.76173
835 24 ARG 22 VAL 38 -1.06556
836 25 ARG 22 LEU 71 -0.34447
837 26 PHE 23 VAL 37 -1.02140
838 27 PHE 23 MET 70 -0.72995
839 28 HIS 24 ILE 36 -1.09797
840 29 HIS 24 GLY 69 -0.78084
841 30 PHE 25 SER 35 -1.04153
842 31 PHE 25 LYS 68 -0.85223
843 32 ILE 26 SER 34 -1.01828
844 33 ILE 26 TYR 67 -0.93764
845 34 ALA 27 ILE 33 -1.13873
846 35 ALA 27 ARG 66 -1.18932
847 36 ASP 28 ASP 32 -1.06867
848 37 ASP 28 LEU 65 -0.90598
849 38 LYS 29 ASN 31 -1.36332
850 39 LYS 29 LEU 64 -0.33138
851 40 GLU 39 VAL 44 -0.33434
852 41 PRO 43 ASP 45 -0.86887
853 42 PRO 43 ILE 46 -0.56995
854 43 VAL 44 ILE 46 -0.96431
855 44 VAL 44 SER 47 -0.68246
856 45 VAL 44 GLU 48 -0.35948
857 46 ASP 45 SER 47 -0.94516
858 47 ASP 45 GLU 48 -0.65366
859 48 ILE 46 GLU 48 -0.97733
860 49 ILE 46 VAL 49 -0.54062
861 50 SER 47 VAL 49 -1.01315
862 51 SER 47 SER 50 -0.58755
863 52 GLU 48 SER 50 -1.04392
864 53 GLU 48 ARG 51 -0.71577
865 54 VAL 49 ARG 51 -1.09135
866 55 VAL 49 VAL 52 -0.64277
867 56 SER 50 VAL 52 -1.05458
868 57 SER 50 MET 53 -0.50837
869 58 ARG 51 MET 53 -1.06783
870 59 ARG 51 GLU 54 -0.56190
871 60 VAL 52 GLU 54 -1.02753
872 61 VAL 52 ASN 55 -0.68025
873 62 VAL 52 LEU 56 -0.38567
874 63 MET 53 ASN 55 -0.91029
875 64 MET 53 LEU 56 -0.62312
876 65 GLU 54 LEU 56 -0.88988
877 66 GLU 54 LEU 57 -0.60635
878 67 ASN 55 LEU 57 -1.06016
879 68 ASN 55 LEU 58 -0.53805
880 69 LEU 56 LEU 58 -0.96142
881 70 LEU 56 GLU 59 -0.61117
882 71 LEU 57 GLU 59 -1.11216
883 72 LEU 57 SER 60 -0.75026
884 73 LEU 58 SER 60 -1.08465
885 74 LEU 58 ALA 61 -0.44722
886 75 GLU 59 ALA 61 -0.91669
887 76 SER 60 ASP 62 -0.85014
888 77 ALA 61 LYS 63 -0.55622
889 78 TYR 67 GLN 83 -0.33698
890 79 LYS 68 PHE 82 -0.59878
891 80 GLY 69 LEU 81 -0.70618
892 81 MET 70 LEU 80 -0.76916
893 82 LEU 71 ARG 79 -0.88057
894 83 TRP 72 ASN 78 -1.04257
895 84 ILE 73 PRO 77 -0.71674
896 85 ASP 74 GLU 76 -1.18720
897 86 GLU 76 ASP 94 -0.30298
898 87 PRO 77 TRP 93 -0.93626
899 88 ASN 78 ASP 92 -1.04093
900 89 ARG 79 ALA 91 -1.08233
901 90 LEU 80 SER 90 -0.86365
902 91 LEU 81 TYR 89 -0.67214
903 92 PHE 82 LEU 88 -0.36433
904 93 GLY 84 GLN 86 -0.86864
905 94 GLY 84 GLY 110 -0.57870
906 95 ARG 87 ILE 109 -0.56146
907 96 LEU 88 PHE 108 -0.92263
908 97 TYR 89 VAL 107 -1.10831
909 98 SER 90 MET 106 -1.02064
910 99 ALA 91 THR 105 -1.10827
911 100 ASP 92 SER 104 -1.10712
912 101 TRP 93 HIS 103 -1.16976
913 102 ASP 94 PRO 102 -0.90438
914 103 ARG 95 LYS 101 -0.91060
915 104 PRO 96 GLU 100 -0.44840
916 105 TRP 97 ASP 99 -0.99665
917 106 ILE 109 LEU 113 -0.58944
918 107 GLY 110 GLN 112 -1.28757
919 108 GLY 110 PRO 114 -0.54625
920 109 ILE 111 PRO 114 -0.33280
921 110 ILE 111 GLU 115 -0.53243
922 111 LEU 113 GLU 115 -0.70492
923 112 PRO 114 GLU 116 -1.10184
924 113 PRO 114 GLU 117 -0.58447
925 114 GLU 115 GLU 117 -1.20802
926 115 GLU 115 ILE 118 -0.72134
927 116 GLU 116 ILE 118 -1.22293
928 117 GLU 116 ARG 119 -0.58244
929 118 GLU 117 ARG 119 -1.08555
930 119 GLU 117 ALA 120 -0.49433
931 120 ILE 118 ALA 120 -1.21059
932 121 ILE 118 ALA 121 -0.62513
933 122 ARG 119 ALA 121 -1.28421
934 123 ARG 119 PHE 122 -0.56025
935 124 ALA 120 PHE 122 -1.11956
936 125 ALA 120 ALA 123 -0.30801
937 126 ALA 121 ALA 123 -0.87775
938 127 PHE 122 GLY 124 -0.95372
939 antiparallel beta 1 1 7 38 32
940 antiparallel beta 2 20 29 39 30
941 antiparallel beta 3 21 29 71 63
942 antiparallel beta 4 66 74 83 75
943 antiparallel beta 5 75 82 94 87
944 antiparallel beta 6 86 97 109 98
960 #OVERLAPing residues 0
962 #OVERLAPing all corrected after 1 random generation
1253 PRO 21 ARG 22 PHE 23 HIS 24 PHE 25 ILE 26 ALA 27 ASP 28 LYS 29
1254 GLU 39 VAL 38 VAL 37 ILE 36 SER 35 SER 34 ILE 33 ASP 32 ASN 31
1256 TYR 67 LYS 68 GLY 69 MET 70 LEU 71 TRP 72 ILE 73 ASP 74
1257 GLN 83 PHE 82 LEU 81 LEU 80 ARG 79 ASN 78 PRO 77 GLU 76
1259 GLU 76 PRO 77 ASN 78 ARG 79 LEU 80 LEU 81 PHE 82 GLN 83 GLY 84
1260 ASP 94 TRP 93 ASP 92 ALA 91 SER 90 TYR 89 LEU 88 ARG 87 GLN 86
1262 VAL 85 GLN 86 ARG 87 LEU 88 TYR 89 SER 90 ALA 91 ASP 92 TRP 93 ASP 94 ARG 95 PRO 96 TRP 97
1263 ILE111 GLY110 ILE109 PHE108 VAL107 MET106 THR105 SER104 HIS103 PRO102 LYS101 GLU100 ASP 99
1264 Constants of electrostatic interaction energy expression.
1265 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
1266 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
1267 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
1268 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
1269 Total average electrostatic energy: -138.789988695844
1270 VDW energy between peptide-group centers: -264.392689417150
1272 Electrostatic contacts before pruning:
1273 1 GLY 2 VAL 38 -0.34879
1274 2 LEU 3 VAL 37 -0.91420
1275 3 LEU 4 ILE 36 -1.01483
1276 4 PHE 5 SER 35 -1.07727
1277 5 ASN 6 SER 34 -0.85901
1278 6 THR 7 ILE 33 -0.36908
1279 7 THR 7 SER 34 -0.31364
1280 8 ASN 8 ILE 33 -0.30160
1281 9 PHE 10 LEU 12 -0.72281
1282 10 PHE 10 GLU 13 -0.30464
1283 11 MET 11 GLU 13 -1.20894
1284 12 MET 11 GLU 14 -0.60661
1285 13 LEU 12 GLU 14 -1.05538
1286 14 LEU 12 ASN 15 -0.52687
1287 15 GLU 13 ASN 15 -1.09397
1288 16 GLU 13 VAL 16 -0.52296
1289 17 GLU 14 VAL 16 -1.02936
1290 18 GLU 14 VAL 17 -0.62084
1291 19 ASN 15 VAL 17 -1.28121
1292 20 VAL 16 SER 18 -0.64246
1293 21 VAL 17 THR 19 -1.21248
1294 22 VAL 17 LYS 20 -0.31188
1295 23 SER 18 LYS 20 -0.62295
1296 24 SER 18 PRO 21 -0.31447
1297 25 PRO 21 GLU 39 -0.76158
1298 26 ARG 22 VAL 38 -1.06550
1299 27 ARG 22 GLU 39 -0.44812
1300 28 ARG 22 LEU 71 -0.34441
1301 29 PHE 23 VAL 37 -1.02139
1302 30 PHE 23 MET 70 -0.72987
1303 31 HIS 24 ILE 36 -1.09794
1304 32 HIS 24 GLY 69 -0.78080
1305 33 PHE 25 SER 35 -1.04153
1306 34 PHE 25 LYS 68 -0.85219
1307 35 ILE 26 SER 34 -1.01831
1308 36 ILE 26 TYR 67 -0.93761
1309 37 ALA 27 ILE 33 -1.13876
1310 38 ALA 27 ARG 66 -1.18934
1311 39 ASP 28 ASN 31 -0.30860
1312 40 ASP 28 ASP 32 -1.06869
1313 41 ASP 28 LEU 65 -0.90598
1314 42 LYS 29 ASN 31 -1.36334
1315 43 LYS 29 LEU 64 -0.33139
1316 44 GLU 39 VAL 44 -0.33441
1317 45 PRO 43 ASP 45 -0.86863
1318 46 PRO 43 ILE 46 -0.57001
1319 47 VAL 44 ILE 46 -0.96414
1320 48 VAL 44 SER 47 -0.68245
1321 49 VAL 44 GLU 48 -0.35974
1322 50 ASP 45 SER 47 -0.94490
1323 51 ASP 45 GLU 48 -0.65354
1324 52 ILE 46 GLU 48 -0.97731
1325 53 ILE 46 VAL 49 -0.54066
1326 54 SER 47 VAL 49 -1.01317
1327 55 SER 47 SER 50 -0.58761
1328 56 GLU 48 SER 50 -1.04400
1329 57 GLU 48 ARG 51 -0.71579
1330 58 VAL 49 ARG 51 -1.09137
1331 59 VAL 49 VAL 52 -0.64273
1332 60 SER 50 VAL 52 -1.05461
1333 61 SER 50 MET 53 -0.50836
1334 62 ARG 51 MET 53 -1.06784
1335 63 ARG 51 GLU 54 -0.56190
1336 64 VAL 52 GLU 54 -1.02752
1337 65 VAL 52 ASN 55 -0.68022
1338 66 VAL 52 LEU 56 -0.38562
1339 67 MET 53 ASN 55 -0.91026
1340 68 MET 53 LEU 56 -0.62307
1341 69 GLU 54 LEU 56 -0.88988
1342 70 GLU 54 LEU 57 -0.60637
1343 71 ASN 55 LEU 57 -1.06019
1344 72 ASN 55 LEU 58 -0.53807
1345 73 LEU 56 LEU 58 -0.96139
1346 74 LEU 56 GLU 59 -0.61112
1347 75 LEU 57 GLU 59 -1.11213
1348 76 LEU 57 SER 60 -0.75025
1349 77 LEU 58 SER 60 -1.08467
1350 78 LEU 58 ALA 61 -0.44724
1351 79 GLU 59 ALA 61 -0.91672
1352 80 SER 60 ASP 62 -0.85017
1353 81 ALA 61 LYS 63 -0.55619
1354 82 TYR 67 GLN 83 -0.33692
1355 83 LYS 68 PHE 82 -0.59878
1356 84 GLY 69 LEU 81 -0.70619
1357 85 MET 70 LEU 80 -0.76917
1358 86 LEU 71 ARG 79 -0.88060
1359 87 TRP 72 ASN 78 -1.04263
1360 88 ILE 73 PRO 77 -0.71684
1361 89 ASP 74 GLU 76 -1.18732
1362 90 GLU 76 ASP 94 -0.30298
1363 91 PRO 77 TRP 93 -0.93626
1364 92 ASN 78 ASP 92 -1.04096
1365 93 ARG 79 ALA 91 -1.08238
1366 94 LEU 80 SER 90 -0.86366
1367 95 LEU 81 TYR 89 -0.67218
1368 96 PHE 82 LEU 88 -0.36434
1369 97 GLN 83 GLY 110 -0.31808
1370 98 GLY 84 GLN 86 -0.86862
1371 99 GLY 84 GLY 110 -0.57868
1372 100 GLN 86 ILE 109 -0.36643
1373 101 ARG 87 ILE 109 -0.56147
1374 102 LEU 88 PHE 108 -0.92261
1375 103 LEU 88 ILE 109 -0.49039
1376 104 TYR 89 VAL 107 -1.10826
1377 105 SER 90 MET 106 -1.02058
1378 106 ALA 91 THR 105 -1.10821
1379 107 ASP 92 SER 104 -1.10708
1380 108 TRP 93 HIS 103 -1.16975
1381 109 ASP 94 PRO 102 -0.90441
1382 110 ARG 95 LYS 101 -0.91065
1383 111 PRO 96 GLU 100 -0.44842
1384 112 TRP 97 ASP 99 -0.99666
1385 113 ILE 109 LEU 113 -0.58944
1386 114 GLY 110 GLN 112 -1.28751
1387 115 GLY 110 LEU 113 -0.49202
1388 116 GLY 110 PRO 114 -0.54626
1389 117 ILE 111 PRO 114 -0.33273
1390 118 ILE 111 GLU 115 -0.53254
1391 119 GLN 112 GLU 115 -0.40085
1392 120 LEU 113 GLU 115 -0.70496
1393 121 PRO 114 GLU 116 -1.10185
1394 122 PRO 114 GLU 117 -0.58444
1395 123 GLU 115 GLU 117 -1.20811
1396 124 GLU 115 ILE 118 -0.72125
1397 125 GLU 116 ILE 118 -1.22292
1398 126 GLU 116 ARG 119 -0.58244
1399 127 GLU 117 ARG 119 -1.08563
1400 128 GLU 117 ALA 120 -0.49441
1401 129 ILE 118 ALA 120 -1.21063
1402 130 ILE 118 ALA 121 -0.62512
1403 131 ARG 119 ALA 121 -1.28420
1404 132 ARG 119 PHE 122 -0.56012
1405 133 ALA 120 PHE 122 -1.11949
1406 134 ALA 120 ALA 123 -0.30793
1407 135 ALA 121 ALA 123 -0.87772
1408 136 PHE 122 GLY 124 -0.95359
1410 Electrostatic contacts after pruning:
1411 1 GLY 2 VAL 38 -0.34879
1412 2 LEU 3 VAL 37 -0.91420
1413 3 LEU 4 ILE 36 -1.01483
1414 4 PHE 5 SER 35 -1.07727
1415 5 ASN 6 SER 34 -0.85901
1416 6 THR 7 ILE 33 -0.36908
1417 7 PHE 10 LEU 12 -0.72281
1418 8 PHE 10 GLU 13 -0.30464
1419 9 MET 11 GLU 13 -1.20894
1420 10 MET 11 GLU 14 -0.60661
1421 11 LEU 12 GLU 14 -1.05538
1422 12 LEU 12 ASN 15 -0.52687
1423 13 GLU 13 ASN 15 -1.09397
1424 14 GLU 13 VAL 16 -0.52296
1425 15 GLU 14 VAL 16 -1.02936
1426 16 GLU 14 VAL 17 -0.62084
1427 17 ASN 15 VAL 17 -1.28121
1428 18 VAL 16 SER 18 -0.64246
1429 19 VAL 17 THR 19 -1.21248
1430 20 VAL 17 LYS 20 -0.31188
1431 21 SER 18 LYS 20 -0.62295
1432 22 SER 18 PRO 21 -0.31447
1433 23 PRO 21 GLU 39 -0.76158
1434 24 ARG 22 VAL 38 -1.06550
1435 25 ARG 22 LEU 71 -0.34441
1436 26 PHE 23 VAL 37 -1.02139
1437 27 PHE 23 MET 70 -0.72987
1438 28 HIS 24 ILE 36 -1.09794
1439 29 HIS 24 GLY 69 -0.78080
1440 30 PHE 25 SER 35 -1.04153
1441 31 PHE 25 LYS 68 -0.85219
1442 32 ILE 26 SER 34 -1.01831
1443 33 ILE 26 TYR 67 -0.93761
1444 34 ALA 27 ILE 33 -1.13876
1445 35 ALA 27 ARG 66 -1.18934
1446 36 ASP 28 ASP 32 -1.06869
1447 37 ASP 28 LEU 65 -0.90598
1448 38 LYS 29 ASN 31 -1.36334
1449 39 LYS 29 LEU 64 -0.33139
1450 40 GLU 39 VAL 44 -0.33441
1451 41 PRO 43 ASP 45 -0.86863
1452 42 PRO 43 ILE 46 -0.57001
1453 43 VAL 44 ILE 46 -0.96414
1454 44 VAL 44 SER 47 -0.68245
1455 45 VAL 44 GLU 48 -0.35974
1456 46 ASP 45 SER 47 -0.94490
1457 47 ASP 45 GLU 48 -0.65354
1458 48 ILE 46 GLU 48 -0.97731
1459 49 ILE 46 VAL 49 -0.54066
1460 50 SER 47 VAL 49 -1.01317
1461 51 SER 47 SER 50 -0.58761
1462 52 GLU 48 SER 50 -1.04400
1463 53 GLU 48 ARG 51 -0.71579
1464 54 VAL 49 ARG 51 -1.09137
1465 55 VAL 49 VAL 52 -0.64273
1466 56 SER 50 VAL 52 -1.05461
1467 57 SER 50 MET 53 -0.50836
1468 58 ARG 51 MET 53 -1.06784
1469 59 ARG 51 GLU 54 -0.56190
1470 60 VAL 52 GLU 54 -1.02752
1471 61 VAL 52 ASN 55 -0.68022
1472 62 VAL 52 LEU 56 -0.38562
1473 63 MET 53 ASN 55 -0.91026
1474 64 MET 53 LEU 56 -0.62307
1475 65 GLU 54 LEU 56 -0.88988
1476 66 GLU 54 LEU 57 -0.60637
1477 67 ASN 55 LEU 57 -1.06019
1478 68 ASN 55 LEU 58 -0.53807
1479 69 LEU 56 LEU 58 -0.96139
1480 70 LEU 56 GLU 59 -0.61112
1481 71 LEU 57 GLU 59 -1.11213
1482 72 LEU 57 SER 60 -0.75025
1483 73 LEU 58 SER 60 -1.08467
1484 74 LEU 58 ALA 61 -0.44724
1485 75 GLU 59 ALA 61 -0.91672
1486 76 SER 60 ASP 62 -0.85017
1487 77 ALA 61 LYS 63 -0.55619
1488 78 TYR 67 GLN 83 -0.33692
1489 79 LYS 68 PHE 82 -0.59878
1490 80 GLY 69 LEU 81 -0.70619
1491 81 MET 70 LEU 80 -0.76917
1492 82 LEU 71 ARG 79 -0.88060
1493 83 TRP 72 ASN 78 -1.04263
1494 84 ILE 73 PRO 77 -0.71684
1495 85 ASP 74 GLU 76 -1.18732
1496 86 GLU 76 ASP 94 -0.30298
1497 87 PRO 77 TRP 93 -0.93626
1498 88 ASN 78 ASP 92 -1.04096
1499 89 ARG 79 ALA 91 -1.08238
1500 90 LEU 80 SER 90 -0.86366
1501 91 LEU 81 TYR 89 -0.67218
1502 92 PHE 82 LEU 88 -0.36434
1503 93 GLY 84 GLN 86 -0.86862
1504 94 GLY 84 GLY 110 -0.57868
1505 95 ARG 87 ILE 109 -0.56147
1506 96 LEU 88 PHE 108 -0.92261
1507 97 TYR 89 VAL 107 -1.10826
1508 98 SER 90 MET 106 -1.02058
1509 99 ALA 91 THR 105 -1.10821
1510 100 ASP 92 SER 104 -1.10708
1511 101 TRP 93 HIS 103 -1.16975
1512 102 ASP 94 PRO 102 -0.90441
1513 103 ARG 95 LYS 101 -0.91065
1514 104 PRO 96 GLU 100 -0.44842
1515 105 TRP 97 ASP 99 -0.99666
1516 106 ILE 109 LEU 113 -0.58944
1517 107 GLY 110 GLN 112 -1.28751
1518 108 GLY 110 PRO 114 -0.54626
1519 109 ILE 111 PRO 114 -0.33273
1520 110 ILE 111 GLU 115 -0.53254
1521 111 LEU 113 GLU 115 -0.70496
1522 112 PRO 114 GLU 116 -1.10185
1523 113 PRO 114 GLU 117 -0.58444
1524 114 GLU 115 GLU 117 -1.20811
1525 115 GLU 115 ILE 118 -0.72125
1526 116 GLU 116 ILE 118 -1.22292
1527 117 GLU 116 ARG 119 -0.58244
1528 118 GLU 117 ARG 119 -1.08563
1529 119 GLU 117 ALA 120 -0.49441
1530 120 ILE 118 ALA 120 -1.21063
1531 121 ILE 118 ALA 121 -0.62512
1532 122 ARG 119 ALA 121 -1.28420
1533 123 ARG 119 PHE 122 -0.56012
1534 124 ALA 120 PHE 122 -1.11949
1535 125 ALA 120 ALA 123 -0.30793
1536 126 ALA 121 ALA 123 -0.87772
1537 127 PHE 122 GLY 124 -0.95359
1538 antiparallel beta 1 1 7 38 32
1539 antiparallel beta 2 20 29 39 30
1540 antiparallel beta 3 21 29 71 63
1541 antiparallel beta 4 66 74 83 75
1542 antiparallel beta 5 75 82 94 87
1543 antiparallel beta 6 86 97 109 98
1560 Virtual-chain energies:
1562 EVDW= -5.006436E+02 WEIGHT= 1.000000D+00 (SC-SC)
1563 EVDW2= 5.467175E+02 WEIGHT= 1.548640D+00 (SC-p)
1564 EES= -1.067605E+03 WEIGHT= 2.001600D-01 (p-p)
1565 EBE= -1.962829E+02 WEIGHT= 1.005720D+00 (bending)
1566 ESC= 4.243001E+02 WEIGHT= 6.764000D-02 (SC local)
1567 ETORS= 1.025256E+02 WEIGHT= 1.705370D+00 (torsional)
1568 ETORSD= -1.452001E+01 WEIGHT= 1.244420D+00 (double torsional)
1569 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
1570 ECORR4= -7.213163E+02 WEIGHT= 9.158300D-01 (multi-body)
1571 ECORR5= 2.719895E+02 WEIGHT= 6.070000D-03 (multi-body)
1572 ECORR6= -3.108018E+02 WEIGHT= 2.316000D-02 (multi-body)
1573 EELLO= -1.990676E+02 WEIGHT= 1.510830D+00 (electrostatic-local)
1574 ETURN3= 1.141778E+02 WEIGHT= 2.007640D+00 (turns, 3rd order)
1575 ETURN4= 9.655476E+01 WEIGHT= 5.345000D-02 (turns, 4th order)
1576 ETURN6= 2.836880E+01 WEIGHT= 5.282000D-02 (turns, 6th order)
1577 EDIHC= 4.202374E+00 (dihedral angle constraints)
1578 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
1579 ETOT= -6.064159E+02 (total)
1581 Geometry of the virtual chain.
1582 Res Theta Phi Dsc Alpha Omega
1583 D 1 0.000 0.000 0.000 0.000 0.000
1584 GLY 2 0.000 0.000 0.000 165.479 167.131
1585 LEU 3 94.524 0.000 1.939 159.114 -7.700
1586 LEU 4 125.375 147.356 1.939 161.076 -5.796
1587 PHE 5 120.034 -154.555 2.299 160.397 170.494
1588 ASN 6 131.140 -161.499 1.684 143.364 115.464
1589 THR 7 127.892 -173.562 1.393 141.474 -73.965
1590 ASN 8 93.898 -166.766 1.684 98.581 -79.252
1591 GLY 9 125.976 61.548 0.000 0.000 0.000
1592 PHE 10 95.292 -91.504 2.299 108.000 -81.829
1593 MET 11 111.090 172.469 2.142 148.263 74.902
1594 LEU 12 90.597 158.441 1.939 115.036 -90.958
1595 GLU 13 91.836 66.956 2.254 144.691 -54.088
1596 GLU 14 91.920 41.208 2.254 148.989 -113.480
1597 ASN 15 91.904 47.909 1.684 117.690 -91.987
1598 VAL 16 92.620 44.612 1.410 110.994 -102.895
1599 VAL 17 92.125 47.170 1.410 133.322 -130.041
1600 SER 18 90.135 41.686 1.150 110.757 -73.704
1601 THR 19 90.448 74.505 1.393 111.824 -99.187
1602 LYS 20 94.234 38.674 2.541 117.476 -47.741
1603 PRO 21 94.004 63.537 1.345 97.414 -73.036
1604 ARG 22 108.285 -68.203 3.020 134.728 88.204
1605 PHE 23 153.833 170.601 2.299 126.404 9.521
1606 HIS 24 107.952 -169.218 2.113 147.350 154.883
1607 PHE 25 123.795 -159.123 2.299 163.094 98.366
1608 ILE 26 120.891 -168.103 1.776 149.428 98.912
1609 ALA 27 118.576 -172.627 0.743 176.438 -84.810
1610 ASP 28 126.376 -169.054 1.709 127.879 -134.457
1611 LYS 29 113.306 -162.514 2.541 128.236 -127.930
1612 GLN 30 109.594 -165.635 2.240 121.783 -102.716
1613 ASN 31 91.494 -68.720 1.684 143.121 -140.611
1614 ASP 32 96.761 -17.471 1.709 158.028 -152.195
1615 ILE 33 120.730 94.316 1.776 139.896 38.577
1616 SER 34 124.976 -144.776 1.150 127.481 -33.560
1617 SER 35 124.537 -167.837 1.150 125.439 -146.086
1618 ILE 36 123.898 -159.882 1.776 169.375 -49.935
1619 VAL 37 128.249 -177.844 1.410 171.671 177.168
1620 VAL 38 129.119 -165.601 1.410 160.313 -75.326
1621 GLU 39 131.241 -173.044 2.254 149.140 167.064
1622 LEU 40 120.750 -124.023 1.939 170.004 161.433
1623 ASP 41 144.098 -135.568 1.709 97.460 -91.515
1624 TYR 42 93.045 38.192 2.484 95.458 -108.791
1625 PRO 43 113.674 69.321 1.345 99.661 -114.673
1626 VAL 44 91.790 -78.489 1.410 146.107 -78.650
1627 ASP 45 93.894 105.269 1.709 114.710 -63.854
1628 ILE 46 93.230 40.930 1.776 121.046 -112.633
1629 SER 47 97.036 37.512 1.150 108.340 -84.116
1630 GLU 48 95.729 31.659 2.254 149.369 -152.305
1631 VAL 49 92.748 41.328 1.410 130.204 -2.444
1632 SER 50 93.203 45.332 1.150 104.494 -82.725
1633 ARG 51 94.678 39.113 3.020 109.559 -87.645
1634 VAL 52 92.927 37.229 1.410 129.813 -99.844
1635 MET 53 91.915 45.751 2.142 108.973 -58.729
1636 GLU 54 91.772 47.630 2.254 119.034 -105.693
1637 ASN 55 95.772 40.773 1.684 112.056 -77.656
1638 LEU 56 98.208 30.421 1.939 137.522 -41.692
1639 LEU 57 93.584 38.297 1.939 147.797 -82.516
1640 LEU 58 93.190 41.018 1.939 122.954 -103.200
1641 GLU 59 93.509 46.348 2.254 109.324 -110.959
1642 SER 60 94.025 36.306 1.150 106.624 -84.758
1643 ALA 61 92.590 40.133 0.743 127.269 -77.986
1644 ASP 62 91.022 54.841 1.709 128.056 -143.872
1645 LYS 63 92.616 58.108 2.541 95.075 -75.222
1646 LEU 64 108.181 43.109 1.939 146.952 -37.333
1647 LEU 65 106.229 -75.664 1.939 125.066 -53.756
1648 ARG 66 140.043 -177.920 3.020 128.284 -174.089
1649 TYR 67 107.708 -162.560 2.484 151.881 0.112
1650 LYS 68 135.738 -170.941 2.541 150.168 -91.758
1651 GLY 69 124.019 -173.842 0.000 0.000 0.000
1652 MET 70 122.699 -170.500 2.142 128.549 -128.715
1653 LEU 71 125.987 -171.443 1.939 151.294 -5.601
1654 TRP 72 131.749 -173.196 2.605 129.633 -92.824
1655 ILE 73 108.976 -172.242 1.776 142.769 59.745
1656 ASP 74 122.501 -165.958 1.709 133.018 -150.961
1657 GLY 75 94.384 -174.799 0.000 0.000 0.000
1658 GLU 76 96.810 99.904 2.254 149.116 11.969
1659 PRO 77 94.274 -18.354 1.345 121.926 -137.252
1660 ASN 78 110.447 -69.711 1.684 141.357 -27.565
1661 ARG 79 135.110 176.662 3.020 108.781 42.805
1662 LEU 80 114.741 -175.404 1.939 176.454 6.841
1663 LEU 81 131.909 -173.802 1.939 140.016 123.200
1664 PHE 82 111.676 -171.403 2.299 137.927 -128.150
1665 GLN 83 128.066 -177.253 2.240 139.094 -125.311
1666 GLY 84 117.296 -167.290 0.000 0.000 0.000
1667 VAL 85 143.921 -79.774 1.410 123.422 -95.828
1668 GLN 86 105.412 -28.261 2.240 111.180 -108.732
1669 ARG 87 93.138 -11.835 3.020 135.637 -139.584
1670 LEU 88 124.970 116.226 1.939 153.364 -109.872
1671 TYR 89 132.049 -77.575 2.484 148.089 -27.680
1672 SER 90 147.522 -162.144 1.150 122.024 -80.901
1673 ALA 91 127.728 -153.699 0.743 124.272 -169.205
1674 ASP 92 125.529 -171.105 1.709 120.940 -111.427
1675 TRP 93 120.251 -166.934 2.605 122.742 156.462
1676 ASP 94 133.978 -167.747 1.709 148.424 35.392
1677 ARG 95 125.883 -155.712 3.020 109.959 155.768
1678 PRO 96 127.864 -169.733 1.345 130.366 -131.209
1679 TRP 97 139.886 -142.071 2.605 136.094 -124.692
1680 GLY 98 128.708 154.835 0.000 0.000 0.000
1681 ASP 99 102.718 -79.500 1.709 141.857 -131.976
1682 GLU 100 93.290 -8.323 2.254 135.702 -3.006
1683 LYS 101 121.989 84.925 2.541 106.767 131.358
1684 PRO 102 118.309 -165.381 1.345 124.475 -133.789
1685 HIS 103 122.457 -150.703 2.113 119.660 38.805
1686 SER 104 123.577 -157.094 1.150 141.971 -75.503
1687 THR 105 130.052 -167.063 1.393 139.614 -85.969
1688 MET 106 125.814 -155.750 2.142 166.972 -29.031
1689 VAL 107 131.255 -171.657 1.410 142.264 -84.893
1690 PHE 108 120.488 -155.935 2.299 128.617 97.642
1691 ILE 109 148.887 -159.611 1.776 111.856 -87.246
1692 GLY 110 99.784 -147.384 0.000 0.000 0.000
1693 ILE 111 154.245 -69.014 1.776 150.332 -104.598
1694 GLN 112 93.905 -72.448 2.240 135.910 -135.084
1695 LEU 113 91.629 32.827 1.939 114.636 -141.500
1696 PRO 114 111.365 44.242 1.345 68.424 -59.088
1697 GLU 115 94.843 0.406 2.254 144.618 80.198
1698 GLU 116 88.433 66.487 2.254 109.757 -93.783
1699 GLU 117 90.368 47.995 2.254 112.225 -57.070
1700 ILE 118 91.972 44.491 1.776 141.416 -101.457
1701 ARG 119 91.538 41.186 3.020 150.346 160.367
1702 ALA 120 90.173 50.896 0.743 131.059 -76.389
1703 ALA 121 90.293 48.414 0.743 128.161 -76.091
1704 PHE 122 90.215 45.542 2.299 136.816 -116.958
1705 ALA 123 90.788 50.913 0.743 127.327 -75.642
1706 GLY 124 90.790 60.411 0.000 0.000 0.000
1707 LEU 125 93.218 52.280 1.939 112.644 -70.081
1708 ARG 126 92.490 79.540 3.020 101.311 91.610
1709 LYS 127 93.418 170.149 2.541 104.117 -121.923
1710 D 128 93.040 84.644 0.000 0.000 0.000
1711 SUMSL return code: 4
1712 # of energy evaluations: 256
1713 # of energy evaluations/sec: 7.215
1714 Processor 0 is finishing work.
1715 Total time 35.6342350000000 sec