1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
5 Output file : T0104.out_GB000
7 Sidechain potential file : ../../PARAM/scinter_GB.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_ecepp.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 1562
20 compiled Wed Aug 27 23:32:50 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 = ${HOME}/UNRES/NEW/bin/unres_ifc6_moment.exe
34 LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpic...
35 CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DM...
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: -7203457. -7203457
44 MPI: node= 0 iseed(4)= 0 0 -109
46 ran_num 0.518891601872794
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 Compiled with -DMOMENT
59 Weights of energy terms:
60 Wsc: 1.000 Wscp: 1.432 Welec: 0.415 Wel_loc 2.977 Wstrain: 1.000
62 Wtor: 1.988 Wtor_d: 0.000 Wang: 0.378 Wscloc: 0.129 Wcorr: 2.505
64 Wcorr5: 0.239 Wcorr6: 0.763 Wturn3: 0.093 Wturn4: 0.792 Wturn6: 0.011
67 Hydrogen-bonding correlation between contact pairs of peptide groups
69 Scaling factor of 1,4 SC-p interactions: 0.400
70 General scaling factor of SC-p interactions: 1.000
72 Boundaries in phi angle sampling:
233 NZ_START= 2 NZ_END= 159
235 Initial geometry will be read in.
237 Geometry of the virtual chain.
238 Res Theta Phi Dsc Alpha Omega
239 D 1 0.000 0.000 0.000 0.000 0.000
240 MET 2 0.000 0.000 2.142 121.856 -29.413
241 GLU 3 92.310 0.000 2.254 129.932 1.110
242 SER 4 123.719 173.214 1.150 129.996 -143.117
243 LEU 5 131.291 -164.477 1.939 162.894 -97.966
244 THR 6 134.762 -145.518 1.393 165.784 1.789
245 GLN 7 134.104 -177.006 2.240 132.579 -6.554
246 TYR 8 128.104 -143.480 2.484 131.560 -132.134
247 ILE 9 116.563 -179.935 1.776 121.281 -95.908
248 PRO 10 93.433 -102.321 1.345 100.138 -95.040
249 ASP 11 98.112 31.605 1.709 154.795 -10.498
250 GLU 12 146.323 17.165 2.254 147.451 4.757
251 PHE 13 118.035 -117.276 2.299 136.759 -17.678
252 SER 14 117.676 -148.518 1.150 141.634 -159.759
253 MET 15 118.455 -161.655 2.142 173.880 -86.102
254 LEU 16 127.089 -156.045 1.939 164.182 -135.502
255 ARG 17 137.558 -163.989 3.020 136.221 -28.018
256 PHE 18 134.883 -141.691 2.299 138.595 -130.522
257 GLY 19 130.771 -174.898 0.000 158.459 -118.772
258 LYS 20 93.450 -71.380 2.541 138.185 -68.917
259 LYS 21 94.938 -11.017 2.541 169.899 -53.759
260 PHE 22 137.579 80.492 2.299 153.909 19.715
261 ALA 23 128.919 -148.663 0.743 176.405 -83.909
262 GLU 24 137.710 -163.691 2.254 135.713 -175.498
263 ILE 25 137.299 -136.298 1.776 170.561 142.044
264 LEU 26 123.275 -168.643 1.939 166.788 -16.621
265 LEU 27 113.476 -149.412 1.939 160.037 -20.663
266 LYS 28 122.719 -153.268 2.541 155.120 -97.073
267 LEU 29 134.709 -166.565 1.939 176.416 -162.727
268 HIS 30 141.545 -130.257 2.113 163.470 -172.703
269 THR 31 121.243 -179.409 1.393 141.687 -75.170
270 GLU 32 92.848 -88.106 2.254 125.492 -102.870
271 LYS 33 94.485 4.388 2.541 145.999 -56.562
272 ALA 34 133.755 77.385 0.743 146.798 -75.357
273 ILE 35 116.564 -159.499 1.776 161.790 -106.277
274 MET 36 133.020 -163.989 2.142 148.075 -66.181
275 VAL 37 139.134 -132.789 1.410 167.051 -157.594
276 TYR 38 127.719 -175.400 2.484 155.736 -16.775
277 LEU 39 145.272 -131.976 1.939 137.144 -149.352
278 ASN 40 114.287 -172.637 1.684 126.017 -85.877
279 GLY 41 153.827 163.112 0.000 0.000 0.000
280 ASP 42 110.429 -164.797 1.709 103.786 -82.779
281 LEU 43 95.933 -6.635 1.939 173.024 -146.574
282 GLY 44 132.444 120.753 0.000 0.000 0.000
283 ALA 45 94.844 145.215 0.743 129.796 -76.413
284 GLY 46 92.072 58.144 0.000 0.000 0.000
285 LYS 47 93.396 88.036 2.541 168.430 171.507
286 THR 48 91.724 66.173 1.393 116.260 -103.357
287 THR 49 92.915 63.335 1.393 142.274 -73.408
288 LEU 50 93.437 93.753 1.939 151.225 -5.089
289 THR 51 92.185 66.242 1.393 123.679 -117.387
290 ARG 52 91.984 104.267 3.020 62.277 -84.526
291 GLY 53 105.421 31.131 0.000 0.000 0.000
292 MET 54 131.988 -68.887 2.142 165.290 -118.891
293 LEU 55 115.917 -167.288 1.939 138.047 -26.073
294 GLN 56 94.408 58.924 2.240 122.413 155.112
295 GLY 57 90.912 -136.539 0.000 0.000 0.000
296 ILE 58 92.661 63.599 1.776 119.678 -85.540
297 GLY 59 94.129 78.680 0.000 0.000 0.000
298 HIS 60 96.475 74.974 2.113 93.576 -93.208
299 GLN 61 111.360 45.961 2.240 136.201 135.820
300 GLY 62 93.844 -178.129 0.000 0.000 0.000
301 ASN 63 96.353 72.796 1.684 119.944 -83.472
302 VAL 64 97.276 43.810 1.410 149.836 -109.632
303 LYS 65 139.392 63.145 2.541 120.467 -113.188
304 SER 66 95.994 -173.838 1.150 119.591 -72.479
305 PRO 67 110.786 -1.291 1.345 103.532 -97.721
306 THR 68 93.523 -152.660 1.393 141.991 -71.360
307 TYR 69 90.758 82.458 2.484 82.103 -81.850
308 THR 70 90.938 58.664 1.393 117.840 -92.094
309 LEU 71 91.282 63.019 1.939 158.947 -35.603
310 VAL 72 91.801 52.742 1.410 167.486 -108.666
311 GLU 73 95.289 72.066 2.254 125.399 -123.156
312 GLU 74 92.679 104.599 2.254 105.429 -68.240
313 TYR 75 99.216 53.646 2.484 151.158 2.604
314 ASN 76 142.191 142.996 1.684 176.353 159.123
315 ILE 77 144.585 -155.731 1.776 163.936 -104.132
316 ALA 78 140.632 -143.136 0.743 138.080 -59.487
317 GLY 79 122.932 -171.530 0.000 150.051 -87.120
318 LYS 80 92.584 -82.307 2.541 120.442 -52.785
319 MET 81 95.315 -3.607 2.142 156.249 9.571
320 ILE 82 130.566 83.250 1.776 157.613 -110.095
321 TYR 83 129.668 -157.714 2.484 148.557 -81.095
322 HIS 84 155.059 -162.294 2.113 168.822 -0.043
323 PHE 85 131.761 -158.087 2.299 145.673 -10.786
324 ASP 86 136.158 -140.325 1.709 152.392 -140.150
325 LEU 87 131.000 -165.156 1.939 157.683 -172.630
326 TYR 88 91.442 176.548 2.484 94.237 -79.087
327 ARG 89 91.873 84.900 3.020 111.113 18.886
328 LEU 90 86.979 65.094 1.939 147.182 -140.108
329 ALA 91 90.032 70.261 0.743 127.545 -74.105
330 ASP 92 91.343 84.035 1.709 131.552 -133.757
331 PRO 93 93.570 63.006 1.345 124.075 -130.223
332 GLU 94 126.419 68.539 2.254 121.399 -129.109
333 GLU 95 92.375 -163.445 2.254 95.849 -70.808
334 LEU 96 94.606 82.391 1.939 152.499 -7.751
335 GLU 97 121.699 72.325 2.254 104.164 -85.078
336 PHE 98 93.553 175.659 2.299 149.633 -132.488
337 MET 99 111.050 57.682 2.142 126.824 -62.864
338 GLY 100 92.997 133.292 0.000 0.000 0.000
339 ILE 101 94.106 74.438 1.776 141.235 -89.594
340 ARG 102 142.856 118.443 3.020 134.091 -154.410
341 ASP 103 121.288 -101.405 1.709 123.564 -70.016
342 TYR 104 141.548 -116.363 2.484 132.338 -133.270
343 PHE 105 127.078 -163.161 2.299 150.300 -10.176
344 ASN 106 138.399 -127.587 1.684 164.474 -169.619
345 THR 107 135.094 -171.081 1.393 166.924 -66.676
346 ASP 108 121.559 -143.884 1.709 93.479 -83.671
347 SER 109 92.123 93.143 1.150 116.511 -78.048
348 ILE 110 92.630 -7.618 1.776 141.933 -74.236
349 CYS 111 104.210 -80.419 1.237 149.372 -92.462
350 LEU 112 137.237 -174.298 1.939 176.490 -164.376
351 ILE 113 132.237 -140.658 1.776 171.463 167.417
352 GLU 114 127.315 -165.650 2.254 154.065 -119.610
353 TRP 115 136.138 -123.519 2.605 115.535 -110.886
354 SER 116 139.989 -167.309 1.150 122.898 -122.100
355 GLU 117 116.886 -150.390 2.254 137.452 36.504
356 LYS 118 114.239 -12.997 2.541 133.824 -107.520
357 GLY 119 93.549 -98.237 0.000 0.000 0.000
358 GLN 120 96.454 49.210 2.240 133.299 -24.620
359 GLY 121 131.954 70.297 0.000 0.000 0.000
360 ILE 122 117.354 -144.150 1.776 131.632 -98.433
361 LEU 123 135.094 -93.265 1.939 176.404 -157.635
362 PRO 124 114.038 -12.748 1.345 129.927 -154.015
363 GLU 125 94.077 -148.439 2.254 86.327 -85.098
364 ALA 126 98.320 27.758 0.743 124.849 -48.150
365 ASP 127 148.426 134.567 1.709 109.508 -79.607
366 ILE 128 104.506 -172.747 1.776 169.320 139.865
367 LEU 129 136.302 -158.790 1.939 155.808 -79.832
368 VAL 130 127.599 -152.005 1.410 165.432 -92.578
369 ASN 131 139.543 -174.948 1.684 134.676 -126.864
370 ILE 132 118.296 -138.133 1.776 151.584 -132.576
371 ASP 133 134.937 -171.853 1.709 131.004 -26.207
372 TYR 134 112.455 -152.768 2.484 152.051 138.127
373 TYR 135 137.769 -163.155 2.484 149.637 -169.545
374 ASP 136 142.644 -161.000 1.709 158.762 -160.939
375 ASP 137 101.415 -172.434 1.709 147.886 -170.874
376 ALA 138 93.001 -95.046 0.743 129.554 -76.082
377 ARG 139 94.217 14.365 3.020 101.337 -33.562
378 ASN 140 122.468 71.261 1.684 167.207 -176.412
379 ILE 141 131.970 -165.994 1.776 148.900 23.743
380 GLU 142 141.033 -172.058 2.254 130.930 18.994
381 LEU 143 117.242 -143.053 1.939 158.769 152.717
382 ILE 144 133.231 -170.320 1.776 162.861 97.763
383 ALA 145 108.762 -152.022 0.743 149.086 -29.454
384 GLN 146 127.920 -157.727 2.240 130.756 177.797
385 THR 147 119.774 -159.482 1.393 137.473 -40.574
386 ASN 148 136.417 -165.115 1.684 127.860 -171.029
387 LEU 149 95.804 -164.319 1.939 150.981 -94.453
388 GLY 150 90.688 -101.334 0.000 154.628 -28.389
389 LYS 151 96.262 22.444 2.541 132.909 -126.951
390 ASN 152 126.928 56.660 1.684 155.046 10.843
391 ILE 153 136.839 -157.080 1.776 143.194 -94.998
392 ILE 154 130.958 -169.496 1.776 170.969 -81.024
393 SER 155 138.660 -146.708 1.150 150.995 -111.159
394 ALA 156 119.678 -169.055 0.743 144.563 -80.436
395 PHE 157 146.947 -138.502 2.299 142.347 -150.499
396 SER 158 128.586 -176.046 1.150 123.788 -78.072
397 ASN 159 130.177 -160.839 1.684 129.596 -155.534
398 D 160 94.326 -117.586 0.000 0.000 0.000
399 Energy evaluation or minimization calculation.
401 Conformations will be energy-minimized.
402 ********************************************************************************
405 Virtual-chain energies:
407 EVDW= -6.461860E+02 WEIGHT= 1.000000D+00 (SC-SC)
408 EVDW2= 7.180747E+02 WEIGHT= 1.431780D+00 (SC-p)
409 EES= -2.097512E+02 WEIGHT= 4.150100D-01 (p-p)
410 EBE= -2.038943E+02 WEIGHT= 3.779000D-01 (bending)
411 ESC= 3.687843E+02 WEIGHT= 1.288000D-01 (SC local)
412 ETORS= 5.164121E+01 WEIGHT= 1.987840D+00 (torsional)
413 ETORSD= 1.524644E+01 WEIGHT= 0.000000D+00 (double torsional)
414 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
415 ECORR4= -1.043179E+02 WEIGHT= 2.505260D+00 (multi-body)
416 ECORR5= -4.717941E+01 WEIGHT= 2.387300D-01 (multi-body)
417 ECORR6= -3.752162E+02 WEIGHT= 7.632700D-01 (multi-body)
418 EELLO= -1.236333E+02 WEIGHT= 2.976870D+00 (electrostatic-local)
419 ETURN3= 1.843573E+01 WEIGHT= 9.261000D-02 (turns, 3rd order)
420 ETURN4= -5.868441E+00 WEIGHT= 7.917100D-01 (turns, 4th order)
421 ETURN6= 1.961631E+00 WEIGHT= 1.074000D-02 (turns, 6th order)
422 EDIHC= 0.000000E+00 (dihedral angle constraints)
423 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
424 ETOT= -5.619636E+02 (total)
673 MET 2 GLU 3 SER 4 LEU 5 THR 6 GLN 7 TYR 8
674 LEU 16 MET 15 SER 14 PHE 13 GLU 12 ASP 11 PRO 10
676 ASP 11 GLU 12 PHE 13 SER 14 MET 15 LEU 16 ARG 17 PHE 18
677 LEU 27 LEU 26 ILE 25 GLU 24 ALA 23 PHE 22 LYS 21 LYS 20
679 ALA 23 GLU 24 ILE 25 LEU 26 LEU 27 LYS 28 LEU 29 HIS 30
680 LEU 39 TYR 38 VAL 37 MET 36 ILE 35 ALA 34 LYS 33 GLU 32
682 GLU 74 TYR 75 ASN 76 ILE 77 ALA 78
683 HIS 84 TYR 83 ILE 82 MET 81 LYS 80
685 ILE101 ARG102 ASP103 TYR104 PHE105 ASN106 THR107
686 TRP115 GLU114 ILE113 LEU112 CYS111 ILE110 SER109
691 ALA126 ASP127 ILE128 LEU129 VAL130 ASN131 ILE132 ASP133 TYR134 TYR135 ASP136
692 ASN148 THR147 GLN146 ALA145 ILE144 LEU143 GLU142 ILE141 ASN140 ARG139 ALA138
694 ASN140 ILE141 GLU142 LEU143 ILE144 ALA145 GLN146 THR147 ASN148
695 SER158 PHE157 ALA156 SER155 ILE154 ILE153 ASN152 LYS151 GLY150
696 Constants of electrostatic interaction energy expression.
697 1 1 0.2149E+08 -0.5117E+04 -0.1306E+04 0.3727E+01
698 1 2 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
699 2 1 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
700 2 2 0.3800E+08 -0.9344E+04 -0.3348E+03 0.5127E+01
701 Total average electrostatic energy: -154.220819213252
702 VDW energy between peptide-group centers: -53.8037894018518
704 Electrostatic contacts before pruning:
705 1 MET 2 LEU 16 -0.62632
706 2 GLU 3 MET 15 -1.49352
707 3 SER 4 SER 14 -2.19415
708 4 LEU 5 PHE 13 -1.97885
709 5 THR 6 GLU 12 -1.77899
710 6 GLN 7 ASP 11 -0.83996
711 7 ASP 11 LEU 26 -0.30128
712 8 ASP 11 LEU 27 -0.84678
713 9 GLU 12 LEU 26 -1.82267
714 10 PHE 13 GLU 24 -0.32788
715 11 PHE 13 ILE 25 -2.26889
716 12 PHE 13 LEU 26 -0.46622
717 13 SER 14 GLU 24 -2.44670
718 14 MET 15 ALA 23 -2.40088
719 15 LEU 16 PHE 22 -2.15055
720 16 ARG 17 LYS 21 -1.48667
721 17 PHE 18 LYS 20 -1.42369
722 18 ALA 23 LEU 39 -0.80182
723 19 GLU 24 TYR 38 -1.57782
724 20 ILE 25 MET 36 -0.39933
725 21 ILE 25 VAL 37 -2.15029
726 22 LEU 26 MET 36 -2.06513
727 23 LEU 27 ALA 34 -0.36504
728 24 LEU 27 ILE 35 -2.20257
729 25 LYS 28 ALA 34 -1.90961
730 26 LEU 29 LYS 33 -1.43307
731 27 HIS 30 GLU 32 -1.53834
732 28 ASN 40 ASP 42 -0.62718
733 29 LEU 43 ALA 45 -0.74200
734 30 ALA 45 LYS 47 -0.66192
735 31 GLY 46 THR 48 -0.72215
736 32 THR 48 LEU 50 -0.64790
737 33 LEU 50 ARG 52 -0.76379
738 34 LEU 55 GLY 57 -0.74906
739 35 GLN 61 ASN 63 -0.75066
740 36 VAL 64 SER 66 -0.62083
741 37 PRO 67 TYR 69 -0.75916
742 38 THR 68 THR 70 -0.80283
743 39 TYR 69 LEU 71 -0.98256
744 40 THR 70 VAL 72 -0.53134
745 41 VAL 72 GLU 74 -0.66593
746 42 GLU 74 HIS 84 -0.31325
747 43 TYR 75 TYR 83 -1.40368
748 44 ASN 76 ILE 82 -1.60273
749 45 ILE 77 MET 81 -1.33865
750 46 ALA 78 LYS 80 -1.49773
751 47 MET 81 TYR 135 -0.89427
752 48 ILE 82 TYR 134 -1.58863
753 49 TYR 83 ASP 133 -1.85933
754 50 HIS 84 ILE 132 -1.77427
755 51 PHE 85 ASN 131 -1.31328
756 52 ASP 86 VAL 130 -0.36407
757 53 LEU 87 ARG 89 -0.87447
758 54 TYR 88 LEU 90 -0.82712
759 55 LEU 90 ASP 92 -0.71966
760 56 PHE 98 GLY 100 -0.50137
761 57 ILE 101 GLU 114 -0.47212
762 58 ILE 101 TRP 115 -0.85802
763 59 ARG 102 GLU 114 -1.45011
764 60 ASP 103 LEU 112 -0.44955
765 61 ASP 103 ILE 113 -1.92896
766 62 ASP 103 GLU 114 -0.35750
767 63 TYR 104 LEU 112 -1.89303
768 64 PHE 105 CYS 111 -1.71971
769 65 ASN 106 ILE 110 -1.36964
770 66 THR 107 SER 109 -1.73000
771 67 TRP 115 GLY 121 -0.30727
772 68 GLU 117 GLY 119 -0.78895
773 69 LEU 123 GLU 125 -1.00958
774 70 ALA 126 ASN 148 -0.35876
775 71 ASP 127 THR 147 -1.28599
776 72 ILE 128 GLN 146 -1.75756
777 73 LEU 129 ALA 145 -1.97436
778 74 VAL 130 ILE 144 -2.11664
779 75 ASN 131 LEU 143 -1.96501
780 76 ASN 131 ILE 144 -0.45369
781 77 ILE 132 GLU 142 -2.01051
782 78 ASP 133 ILE 141 -2.09214
783 79 ASP 133 GLU 142 -0.41164
784 80 TYR 134 ASN 140 -1.89632
785 81 TYR 135 ARG 139 -1.39487
786 82 ASP 136 ALA 138 -1.47446
787 83 ILE 141 PHE 157 -0.83356
788 84 GLU 142 ALA 156 -1.37672
789 85 LEU 143 ILE 154 -0.40292
790 86 LEU 143 SER 155 -1.77647
791 87 ILE 144 ILE 154 -1.95338
792 88 ALA 145 ILE 153 -2.11022
793 89 GLN 146 ASN 152 -1.81412
794 90 THR 147 LYS 151 -1.36078
795 91 ASN 148 GLY 150 -1.38017
797 Electrostatic contacts after pruning:
798 1 MET 2 LEU 16 -0.62632
799 2 GLU 3 MET 15 -1.49352
800 3 SER 4 SER 14 -2.19415
801 4 LEU 5 PHE 13 -1.97885
802 5 THR 6 GLU 12 -1.77899
803 6 GLN 7 ASP 11 -0.83996
804 7 ASP 11 LEU 27 -0.84678
805 8 GLU 12 LEU 26 -1.82267
806 9 PHE 13 ILE 25 -2.26889
807 10 SER 14 GLU 24 -2.44670
808 11 MET 15 ALA 23 -2.40088
809 12 LEU 16 PHE 22 -2.15055
810 13 ARG 17 LYS 21 -1.48667
811 14 PHE 18 LYS 20 -1.42369
812 15 ALA 23 LEU 39 -0.80182
813 16 GLU 24 TYR 38 -1.57782
814 17 ILE 25 VAL 37 -2.15029
815 18 LEU 26 MET 36 -2.06513
816 19 LEU 27 ILE 35 -2.20257
817 20 LYS 28 ALA 34 -1.90961
818 21 LEU 29 LYS 33 -1.43307
819 22 HIS 30 GLU 32 -1.53834
820 23 ASN 40 ASP 42 -0.62718
821 24 LEU 43 ALA 45 -0.74200
822 25 ALA 45 LYS 47 -0.66192
823 26 GLY 46 THR 48 -0.72215
824 27 THR 48 LEU 50 -0.64790
825 28 LEU 50 ARG 52 -0.76379
826 29 LEU 55 GLY 57 -0.74906
827 30 GLN 61 ASN 63 -0.75066
828 31 VAL 64 SER 66 -0.62083
829 32 PRO 67 TYR 69 -0.75916
830 33 THR 68 THR 70 -0.80283
831 34 TYR 69 LEU 71 -0.98256
832 35 THR 70 VAL 72 -0.53134
833 36 VAL 72 GLU 74 -0.66593
834 37 GLU 74 HIS 84 -0.31325
835 38 TYR 75 TYR 83 -1.40368
836 39 ASN 76 ILE 82 -1.60273
837 40 ILE 77 MET 81 -1.33865
838 41 ALA 78 LYS 80 -1.49773
839 42 MET 81 TYR 135 -0.89427
840 43 ILE 82 TYR 134 -1.58863
841 44 TYR 83 ASP 133 -1.85933
842 45 HIS 84 ILE 132 -1.77427
843 46 PHE 85 ASN 131 -1.31328
844 47 ASP 86 VAL 130 -0.36407
845 48 LEU 87 ARG 89 -0.87447
846 49 TYR 88 LEU 90 -0.82712
847 50 LEU 90 ASP 92 -0.71966
848 51 PHE 98 GLY 100 -0.50137
849 52 ILE 101 TRP 115 -0.85802
850 53 ARG 102 GLU 114 -1.45011
851 54 ASP 103 ILE 113 -1.92896
852 55 TYR 104 LEU 112 -1.89303
853 56 PHE 105 CYS 111 -1.71971
854 57 ASN 106 ILE 110 -1.36964
855 58 THR 107 SER 109 -1.73000
856 59 TRP 115 GLY 121 -0.30727
857 60 GLU 117 GLY 119 -0.78895
858 61 LEU 123 GLU 125 -1.00958
859 62 ALA 126 ASN 148 -0.35876
860 63 ASP 127 THR 147 -1.28599
861 64 ILE 128 GLN 146 -1.75756
862 65 LEU 129 ALA 145 -1.97436
863 66 VAL 130 ILE 144 -2.11664
864 67 ASN 131 LEU 143 -1.96501
865 68 ILE 132 GLU 142 -2.01051
866 69 ASP 133 ILE 141 -2.09214
867 70 TYR 134 ASN 140 -1.89632
868 71 TYR 135 ARG 139 -1.39487
869 72 ASP 136 ALA 138 -1.47446
870 73 ILE 141 PHE 157 -0.83356
871 74 GLU 142 ALA 156 -1.37672
872 75 LEU 143 SER 155 -1.77647
873 76 ILE 144 ILE 154 -1.95338
874 77 ALA 145 ILE 153 -2.11022
875 78 GLN 146 ASN 152 -1.81412
876 79 THR 147 LYS 151 -1.36078
877 80 ASN 148 GLY 150 -1.38017
878 antiparallel beta 1 1 7 16 10
879 antiparallel beta 2 10 18 27 19
880 antiparallel beta 3 22 30 39 31
881 antiparallel beta 4 73 78 84 79
882 antiparallel beta 5 80 86 135 129
883 antiparallel beta 6 100 107 115 108
884 antiparallel beta 7 125 136 148 137
885 antiparallel beta 8 140 148 157 149
895 #OVERLAPing residues 0
897 #OVERLAPing all corrected after 1 random generation
1146 MET 2 GLU 3 SER 4 LEU 5 THR 6 GLN 7 TYR 8
1147 LEU 16 MET 15 SER 14 PHE 13 GLU 12 ASP 11 PRO 10
1149 ASP 11 GLU 12 PHE 13 SER 14 MET 15 LEU 16 ARG 17 PHE 18
1150 LEU 27 LEU 26 ILE 25 GLU 24 ALA 23 PHE 22 LYS 21 LYS 20
1152 ALA 23 GLU 24 ILE 25 LEU 26 LEU 27 LYS 28 LEU 29 HIS 30
1153 LEU 39 TYR 38 VAL 37 MET 36 ILE 35 ALA 34 LYS 33 GLU 32
1155 GLU 74 TYR 75 ASN 76 ILE 77 ALA 78
1156 HIS 84 TYR 83 ILE 82 MET 81 LYS 80
1158 ILE101 ARG102 ASP103 TYR104 PHE105 ASN106 THR107
1159 TRP115 GLU114 ILE113 LEU112 CYS111 ILE110 SER109
1161 TRP115 SER116 GLU117
1162 GLY121 GLN120 GLY119
1164 ALA126 ASP127 ILE128 LEU129 VAL130 ASN131 ILE132 ASP133 TYR134 TYR135 ASP136
1165 ASN148 THR147 GLN146 ALA145 ILE144 LEU143 GLU142 ILE141 ASN140 ARG139 ALA138
1167 ASN140 ILE141 GLU142 LEU143 ILE144 ALA145 GLN146 THR147 ASN148
1168 SER158 PHE157 ALA156 SER155 ILE154 ILE153 ASN152 LYS151 GLY150
1169 Constants of electrostatic interaction energy expression.
1170 1 1 0.2149E+08 -0.5117E+04 -0.1306E+04 0.3727E+01
1171 1 2 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
1172 2 1 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
1173 2 2 0.3800E+08 -0.9344E+04 -0.3348E+03 0.5127E+01
1174 Total average electrostatic energy: -154.216331597244
1175 VDW energy between peptide-group centers: -53.8059330009816
1177 Electrostatic contacts before pruning:
1178 1 MET 2 LEU 16 -0.62673
1179 2 GLU 3 MET 15 -1.49365
1180 3 SER 4 SER 14 -2.19393
1181 4 LEU 5 PHE 13 -1.97882
1182 5 THR 6 GLU 12 -1.77895
1183 6 GLN 7 ASP 11 -0.84002
1184 7 ASP 11 LEU 26 -0.30125
1185 8 ASP 11 LEU 27 -0.84650
1186 9 GLU 12 LEU 26 -1.82250
1187 10 PHE 13 GLU 24 -0.32772
1188 11 PHE 13 ILE 25 -2.26866
1189 12 PHE 13 LEU 26 -0.46612
1190 13 SER 14 GLU 24 -2.44673
1191 14 MET 15 ALA 23 -2.40062
1192 15 LEU 16 PHE 22 -2.14997
1193 16 ARG 17 LYS 21 -1.48622
1194 17 PHE 18 LYS 20 -1.42343
1195 18 ALA 23 LEU 39 -0.80232
1196 19 GLU 24 TYR 38 -1.57844
1197 20 ILE 25 MET 36 -0.39938
1198 21 ILE 25 VAL 37 -2.15046
1199 22 LEU 26 MET 36 -2.06539
1200 23 LEU 27 ALA 34 -0.36510
1201 24 LEU 27 ILE 35 -2.20306
1202 25 LYS 28 ALA 34 -1.90977
1203 26 LEU 29 LYS 33 -1.43300
1204 27 HIS 30 GLU 32 -1.53829
1205 28 ASN 40 ASP 42 -0.62716
1206 29 LEU 43 ALA 45 -0.74190
1207 30 ALA 45 LYS 47 -0.66199
1208 31 GLY 46 THR 48 -0.72204
1209 32 THR 48 LEU 50 -0.64797
1210 33 LEU 50 ARG 52 -0.76374
1211 34 LEU 55 GLY 57 -0.74905
1212 35 GLN 61 ASN 63 -0.75065
1213 36 VAL 64 SER 66 -0.62073
1214 37 PRO 67 TYR 69 -0.75918
1215 38 THR 68 THR 70 -0.80284
1216 39 TYR 69 LEU 71 -0.98256
1217 40 THR 70 VAL 72 -0.53144
1218 41 VAL 72 GLU 74 -0.66604
1219 42 GLU 74 HIS 84 -0.31327
1220 43 TYR 75 TYR 83 -1.40369
1221 44 ASN 76 ILE 82 -1.60272
1222 45 ILE 77 MET 81 -1.33858
1223 46 ALA 78 LYS 80 -1.49767
1224 47 MET 81 TYR 135 -0.89407
1225 48 ILE 82 TYR 134 -1.58803
1226 49 TYR 83 ASP 133 -1.85882
1227 50 HIS 84 ILE 132 -1.77396
1228 51 PHE 85 ASN 131 -1.31328
1229 52 ASP 86 VAL 130 -0.36413
1230 53 LEU 87 ARG 89 -0.87422
1231 54 TYR 88 LEU 90 -0.82680
1232 55 LEU 90 ASP 92 -0.71967
1233 56 PHE 98 GLY 100 -0.50137
1234 57 ILE 101 GLU 114 -0.47200
1235 58 ILE 101 TRP 115 -0.85784
1236 59 ARG 102 GLU 114 -1.44992
1237 60 ASP 103 LEU 112 -0.44944
1238 61 ASP 103 ILE 113 -1.92888
1239 62 ASP 103 GLU 114 -0.35755
1240 63 TYR 104 LEU 112 -1.89276
1241 64 PHE 105 CYS 111 -1.71931
1242 65 ASN 106 ILE 110 -1.36944
1243 66 THR 107 SER 109 -1.72994
1244 67 TRP 115 GLY 121 -0.30731
1245 68 GLU 117 GLY 119 -0.78901
1246 69 LEU 123 GLU 125 -1.00949
1247 70 ALA 126 ASN 148 -0.35876
1248 71 ASP 127 THR 147 -1.28578
1249 72 ILE 128 GLN 146 -1.75729
1250 73 LEU 129 ALA 145 -1.97407
1251 74 VAL 130 ILE 144 -2.11658
1252 75 ASN 131 LEU 143 -1.96509
1253 76 ASN 131 ILE 144 -0.45369
1254 77 ILE 132 GLU 142 -2.01078
1255 78 ASP 133 ILE 141 -2.09239
1256 79 ASP 133 GLU 142 -0.41169
1257 80 TYR 134 ASN 140 -1.89647
1258 81 TYR 135 ARG 139 -1.39507
1259 82 ASP 136 ALA 138 -1.47459
1260 83 ILE 141 PHE 157 -0.83323
1261 84 GLU 142 ALA 156 -1.37633
1262 85 LEU 143 ILE 154 -0.40289
1263 86 LEU 143 SER 155 -1.77638
1264 87 ILE 144 ILE 154 -1.95346
1265 88 ALA 145 ILE 153 -2.11055
1266 89 GLN 146 ASN 152 -1.81439
1267 90 THR 147 LYS 151 -1.36081
1268 91 ASN 148 GLY 150 -1.38013
1270 Electrostatic contacts after pruning:
1271 1 MET 2 LEU 16 -0.62673
1272 2 GLU 3 MET 15 -1.49365
1273 3 SER 4 SER 14 -2.19393
1274 4 LEU 5 PHE 13 -1.97882
1275 5 THR 6 GLU 12 -1.77895
1276 6 GLN 7 ASP 11 -0.84002
1277 7 ASP 11 LEU 27 -0.84650
1278 8 GLU 12 LEU 26 -1.82250
1279 9 PHE 13 ILE 25 -2.26866
1280 10 SER 14 GLU 24 -2.44673
1281 11 MET 15 ALA 23 -2.40062
1282 12 LEU 16 PHE 22 -2.14997
1283 13 ARG 17 LYS 21 -1.48622
1284 14 PHE 18 LYS 20 -1.42343
1285 15 ALA 23 LEU 39 -0.80232
1286 16 GLU 24 TYR 38 -1.57844
1287 17 ILE 25 VAL 37 -2.15046
1288 18 LEU 26 MET 36 -2.06539
1289 19 LEU 27 ILE 35 -2.20306
1290 20 LYS 28 ALA 34 -1.90977
1291 21 LEU 29 LYS 33 -1.43300
1292 22 HIS 30 GLU 32 -1.53829
1293 23 ASN 40 ASP 42 -0.62716
1294 24 LEU 43 ALA 45 -0.74190
1295 25 ALA 45 LYS 47 -0.66199
1296 26 GLY 46 THR 48 -0.72204
1297 27 THR 48 LEU 50 -0.64797
1298 28 LEU 50 ARG 52 -0.76374
1299 29 LEU 55 GLY 57 -0.74905
1300 30 GLN 61 ASN 63 -0.75065
1301 31 VAL 64 SER 66 -0.62073
1302 32 PRO 67 TYR 69 -0.75918
1303 33 THR 68 THR 70 -0.80284
1304 34 TYR 69 LEU 71 -0.98256
1305 35 THR 70 VAL 72 -0.53144
1306 36 VAL 72 GLU 74 -0.66604
1307 37 GLU 74 HIS 84 -0.31327
1308 38 TYR 75 TYR 83 -1.40369
1309 39 ASN 76 ILE 82 -1.60272
1310 40 ILE 77 MET 81 -1.33858
1311 41 ALA 78 LYS 80 -1.49767
1312 42 MET 81 TYR 135 -0.89407
1313 43 ILE 82 TYR 134 -1.58803
1314 44 TYR 83 ASP 133 -1.85882
1315 45 HIS 84 ILE 132 -1.77396
1316 46 PHE 85 ASN 131 -1.31328
1317 47 ASP 86 VAL 130 -0.36413
1318 48 LEU 87 ARG 89 -0.87422
1319 49 TYR 88 LEU 90 -0.82680
1320 50 LEU 90 ASP 92 -0.71967
1321 51 PHE 98 GLY 100 -0.50137
1322 52 ILE 101 TRP 115 -0.85784
1323 53 ARG 102 GLU 114 -1.44992
1324 54 ASP 103 ILE 113 -1.92888
1325 55 TYR 104 LEU 112 -1.89276
1326 56 PHE 105 CYS 111 -1.71931
1327 57 ASN 106 ILE 110 -1.36944
1328 58 THR 107 SER 109 -1.72994
1329 59 TRP 115 GLY 121 -0.30731
1330 60 GLU 117 GLY 119 -0.78901
1331 61 LEU 123 GLU 125 -1.00949
1332 62 ALA 126 ASN 148 -0.35876
1333 63 ASP 127 THR 147 -1.28578
1334 64 ILE 128 GLN 146 -1.75729
1335 65 LEU 129 ALA 145 -1.97407
1336 66 VAL 130 ILE 144 -2.11658
1337 67 ASN 131 LEU 143 -1.96509
1338 68 ILE 132 GLU 142 -2.01078
1339 69 ASP 133 ILE 141 -2.09239
1340 70 TYR 134 ASN 140 -1.89647
1341 71 TYR 135 ARG 139 -1.39507
1342 72 ASP 136 ALA 138 -1.47459
1343 73 ILE 141 PHE 157 -0.83323
1344 74 GLU 142 ALA 156 -1.37633
1345 75 LEU 143 SER 155 -1.77638
1346 76 ILE 144 ILE 154 -1.95346
1347 77 ALA 145 ILE 153 -2.11055
1348 78 GLN 146 ASN 152 -1.81439
1349 79 THR 147 LYS 151 -1.36081
1350 80 ASN 148 GLY 150 -1.38013
1351 antiparallel beta 1 1 7 16 10
1352 antiparallel beta 2 10 18 27 19
1353 antiparallel beta 3 22 30 39 31
1354 antiparallel beta 4 73 78 84 79
1355 antiparallel beta 5 80 86 135 129
1356 antiparallel beta 6 100 107 115 108
1357 antiparallel beta 7 125 136 148 137
1358 antiparallel beta 8 140 148 157 149
1365 beta 101 108 116 109
1366 beta 126 137 149 138
1367 beta 141 149 158 150
1369 Virtual-chain energies:
1371 EVDW= -6.461829E+02 WEIGHT= 1.000000D+00 (SC-SC)
1372 EVDW2= 7.180546E+02 WEIGHT= 1.431780D+00 (SC-p)
1373 EES= -2.097489E+02 WEIGHT= 4.150100D-01 (p-p)
1374 EBE= -2.038937E+02 WEIGHT= 3.779000D-01 (bending)
1375 ESC= 3.687850E+02 WEIGHT= 1.288000D-01 (SC local)
1376 ETORS= 5.164052E+01 WEIGHT= 1.987840D+00 (torsional)
1377 ETORSD= 1.524673E+01 WEIGHT= 0.000000D+00 (double torsional)
1378 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
1379 ECORR4= -1.043151E+02 WEIGHT= 2.505260D+00 (multi-body)
1380 ECORR5= -4.718099E+01 WEIGHT= 2.387300D-01 (multi-body)
1381 ECORR6= -3.752052E+02 WEIGHT= 7.632700D-01 (multi-body)
1382 EELLO= -1.236299E+02 WEIGHT= 2.976870D+00 (electrostatic-local)
1383 ETURN3= 1.843530E+01 WEIGHT= 9.261000D-02 (turns, 3rd order)
1384 ETURN4= -5.868131E+00 WEIGHT= 7.917100D-01 (turns, 4th order)
1385 ETURN6= 1.961841E+00 WEIGHT= 1.074000D-02 (turns, 6th order)
1386 EDIHC= 0.000000E+00 (dihedral angle constraints)
1387 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
1388 ETOT= -5.619638E+02 (total)
1390 Geometry of the virtual chain.
1391 Res Theta Phi Dsc Alpha Omega
1392 D 1 0.000 0.000 0.000 0.000 0.000
1393 MET 2 0.000 0.000 2.142 121.866 -29.411
1394 GLU 3 92.309 0.000 2.254 129.919 1.125
1395 SER 4 123.706 173.232 1.150 130.009 -143.163
1396 LEU 5 131.278 -164.474 1.939 162.869 -97.879
1397 THR 6 134.755 -145.545 1.393 165.797 1.769
1398 GLN 7 134.109 -177.006 2.240 132.571 -6.573
1399 TYR 8 128.095 -143.479 2.484 131.552 -132.130
1400 ILE 9 116.560 -179.930 1.776 121.282 -95.911
1401 PRO 10 93.433 -102.314 1.345 100.139 -95.039
1402 ASP 11 98.114 31.607 1.709 154.796 -10.495
1403 GLU 12 146.325 17.158 2.254 147.449 4.767
1404 PHE 13 118.033 -117.269 2.299 136.731 -17.690
1405 SER 14 117.683 -148.522 1.150 141.640 -159.746
1406 MET 15 118.457 -161.662 2.142 173.788 -86.100
1407 LEU 16 127.084 -156.057 1.939 164.177 -135.434
1408 ARG 17 137.565 -163.987 3.020 136.217 -28.067
1409 PHE 18 134.891 -141.693 2.299 138.580 -130.518
1410 GLY 19 130.768 -174.900 0.000 158.459 -118.772
1411 LYS 20 93.454 -71.359 2.541 138.180 -68.924
1412 LYS 21 94.936 -11.035 2.541 169.886 -53.786
1413 PHE 22 137.571 80.505 2.299 153.919 19.757
1414 ALA 23 128.940 -148.659 0.743 176.405 -83.906
1415 GLU 24 137.715 -163.696 2.254 135.723 -175.613
1416 ILE 25 137.298 -136.301 1.776 170.554 142.046
1417 LEU 26 123.279 -168.643 1.939 166.794 -16.612
1418 LEU 27 113.477 -149.422 1.939 160.040 -20.663
1419 LYS 28 122.719 -153.265 2.541 155.121 -97.074
1420 LEU 29 134.710 -166.563 1.939 176.418 -162.729
1421 HIS 30 141.546 -130.256 2.113 163.470 -172.704
1422 THR 31 121.243 -179.408 1.393 141.687 -75.170
1423 GLU 32 92.848 -88.104 2.254 125.492 -102.870
1424 LYS 33 94.486 4.389 2.541 146.000 -56.560
1425 ALA 34 133.756 77.387 0.743 146.797 -75.358
1426 ILE 35 116.564 -159.496 1.776 161.790 -106.276
1427 MET 36 133.023 -163.991 2.142 148.082 -66.184
1428 VAL 37 139.135 -132.783 1.410 167.055 -157.593
1429 TYR 38 127.716 -175.398 2.484 155.729 -16.791
1430 LEU 39 145.276 -131.983 1.939 137.150 -149.322
1431 ASN 40 114.293 -172.633 1.684 126.021 -85.875
1432 GLY 41 153.827 163.124 0.000 0.000 0.000
1433 ASP 42 110.430 -164.799 1.709 103.787 -82.780
1434 LEU 43 95.934 -6.636 1.939 173.034 -146.596
1435 GLY 44 132.458 120.754 0.000 0.000 0.000
1436 ALA 45 94.844 145.220 0.743 129.795 -76.416
1437 GLY 46 92.072 58.149 0.000 0.000 0.000
1438 LYS 47 93.396 88.042 2.541 168.426 171.519
1439 THR 48 91.724 66.168 1.393 116.263 -103.356
1440 THR 49 92.917 63.339 1.393 142.275 -73.412
1441 LEU 50 93.435 93.749 1.939 151.224 -5.097
1442 THR 51 92.184 66.242 1.393 123.679 -117.385
1443 ARG 52 91.986 104.268 3.020 62.278 -84.531
1444 GLY 53 105.421 31.132 0.000 0.000 0.000
1445 MET 54 131.988 -68.888 2.142 165.290 -118.895
1446 LEU 55 115.917 -167.289 1.939 138.042 -26.072
1447 GLN 56 94.407 58.922 2.240 122.415 155.116
1448 GLY 57 90.913 -136.538 0.000 0.000 0.000
1449 ILE 58 92.663 63.596 1.776 119.677 -85.539
1450 GLY 59 94.128 78.679 0.000 0.000 0.000
1451 HIS 60 96.473 74.978 2.113 93.574 -93.209
1452 GLN 61 111.359 45.957 2.240 136.202 135.822
1453 GLY 62 93.841 -178.130 0.000 0.000 0.000
1454 ASN 63 96.353 72.798 1.684 119.941 -83.472
1455 VAL 64 97.277 43.810 1.410 149.833 -109.633
1456 LYS 65 139.394 63.144 2.541 120.469 -113.189
1457 SER 66 95.996 -173.834 1.150 119.589 -72.479
1458 PRO 67 110.788 -1.290 1.345 103.536 -97.725
1459 THR 68 93.524 -152.661 1.393 141.994 -71.358
1460 TYR 69 90.759 82.455 2.484 82.102 -81.851
1461 THR 70 90.937 58.662 1.393 117.843 -92.094
1462 LEU 71 91.282 63.021 1.939 158.944 -35.606
1463 VAL 72 91.801 52.745 1.410 167.482 -108.669
1464 GLU 73 95.286 72.064 2.254 125.402 -123.151
1465 GLU 74 92.678 104.598 2.254 105.427 -68.245
1466 TYR 75 99.214 53.642 2.484 151.155 2.609
1467 ASN 76 142.188 143.002 1.684 176.352 159.124
1468 ILE 77 144.585 -155.732 1.776 163.936 -104.126
1469 ALA 78 140.632 -143.137 0.743 138.082 -59.486
1470 GLY 79 122.929 -171.533 0.000 150.051 -87.120
1471 LYS 80 92.585 -82.315 2.541 120.442 -52.784
1472 MET 81 95.315 -3.598 2.142 156.252 9.565
1473 ILE 82 130.571 83.241 1.776 157.616 -110.098
1474 TYR 83 129.665 -157.715 2.484 148.558 -81.088
1475 HIS 84 155.056 -162.297 2.113 168.825 -0.056
1476 PHE 85 131.759 -158.085 2.299 145.667 -10.782
1477 ASP 86 136.160 -140.328 1.709 152.384 -140.167
1478 LEU 87 131.000 -165.159 1.939 157.693 -172.616
1479 TYR 88 91.442 176.541 2.484 94.223 -79.080
1480 ARG 89 91.873 84.895 3.020 111.110 18.882
1481 LEU 90 86.981 65.103 1.939 147.175 -140.107
1482 ALA 91 90.034 70.270 0.743 127.551 -74.108
1483 ASP 92 91.345 84.040 1.709 131.573 -133.733
1484 PRO 93 93.567 63.007 1.345 124.066 -130.211
1485 GLU 94 126.418 68.525 2.254 121.397 -129.109
1486 GLU 95 92.374 -163.441 2.254 95.847 -70.811
1487 LEU 96 94.607 82.402 1.939 152.503 -7.747
1488 GLU 97 121.700 72.324 2.254 104.170 -85.065
1489 PHE 98 93.553 175.656 2.299 149.645 -132.497
1490 MET 99 111.046 57.683 2.142 126.825 -62.876
1491 GLY 100 92.995 133.287 0.000 0.000 0.000
1492 ILE 101 94.106 74.439 1.776 141.237 -89.593
1493 ARG 102 142.858 118.436 3.020 134.089 -154.412
1494 ASP 103 121.289 -101.406 1.709 123.565 -70.017
1495 TYR 104 141.549 -116.361 2.484 132.341 -133.274
1496 PHE 105 127.077 -163.159 2.299 150.297 -10.172
1497 ASN 106 138.400 -127.592 1.684 164.474 -169.615
1498 THR 107 135.097 -171.082 1.393 166.923 -66.677
1499 ASP 108 121.560 -143.880 1.709 93.478 -83.672
1500 SER 109 92.123 93.145 1.150 116.512 -78.048
1501 ILE 110 92.630 -7.618 1.776 141.933 -74.234
1502 CYS 111 104.209 -80.418 1.237 149.374 -92.458
1503 LEU 112 137.239 -174.298 1.939 176.489 -164.382
1504 ILE 113 132.240 -140.655 1.776 171.459 167.413
1505 GLU 114 127.316 -165.655 2.254 154.063 -119.606
1506 TRP 115 136.140 -123.519 2.605 115.536 -110.888
1507 SER 116 139.992 -167.310 1.150 122.897 -122.096
1508 GLU 117 116.886 -150.390 2.254 137.453 36.503
1509 LYS 118 114.238 -12.999 2.541 133.824 -107.520
1510 GLY 119 93.548 -98.238 0.000 0.000 0.000
1511 GLN 120 96.453 49.210 2.240 133.293 -24.619
1512 GLY 121 131.953 70.296 0.000 0.000 0.000
1513 ILE 122 117.356 -144.151 1.776 131.632 -98.438
1514 LEU 123 135.102 -93.264 1.939 176.404 -157.634
1515 PRO 124 114.038 -12.745 1.345 129.927 -154.016
1516 GLU 125 94.076 -148.439 2.254 86.328 -85.098
1517 ALA 126 98.323 27.758 0.743 124.849 -48.149
1518 ASP 127 148.428 134.569 1.709 109.508 -79.608
1519 ILE 128 104.505 -172.751 1.776 169.323 139.886
1520 LEU 129 136.301 -158.789 1.939 155.808 -79.811
1521 VAL 130 127.596 -152.007 1.410 165.432 -92.586
1522 ASN 131 139.539 -174.949 1.684 134.681 -126.867
1523 ILE 132 118.302 -138.130 1.776 151.586 -132.572
1524 ASP 133 134.940 -171.854 1.709 131.000 -26.200
1525 TYR 134 112.451 -152.770 2.484 152.052 138.122
1526 TYR 135 137.766 -163.155 2.484 149.638 -169.546
1527 ASP 136 142.642 -161.001 1.709 158.762 -160.943
1528 ASP 137 101.415 -172.433 1.709 147.888 -170.878
1529 ALA 138 93.001 -95.044 0.743 129.554 -76.082
1530 ARG 139 94.216 14.361 3.020 101.340 -33.559
1531 ASN 140 122.465 71.267 1.684 167.205 -176.411
1532 ILE 141 131.970 -165.998 1.776 148.898 23.758
1533 GLU 142 141.032 -172.058 2.254 130.935 19.003
1534 LEU 143 117.237 -143.056 1.939 158.770 152.723
1535 ILE 144 133.234 -170.321 1.776 162.857 97.761
1536 ALA 145 108.765 -152.019 0.743 149.093 -29.466
1537 GLN 146 127.913 -157.724 2.240 130.757 177.797
1538 THR 147 119.773 -159.482 1.393 137.477 -40.569
1539 ASN 148 136.418 -165.113 1.684 127.858 -171.031
1540 LEU 149 95.805 -164.318 1.939 150.982 -94.450
1541 GLY 150 90.688 -101.332 0.000 154.628 -28.389
1542 LYS 151 96.263 22.443 2.541 132.909 -126.950
1543 ASN 152 126.928 56.660 1.684 155.044 10.841
1544 ILE 153 136.839 -157.076 1.776 143.190 -95.003
1545 ILE 154 130.959 -169.495 1.776 170.972 -81.030
1546 SER 155 138.655 -146.704 1.150 150.998 -111.151
1547 ALA 156 119.679 -169.056 0.743 144.559 -80.438
1548 PHE 157 146.949 -138.504 2.299 142.339 -150.480
1549 SER 158 128.585 -176.047 1.150 123.787 -78.070
1550 ASN 159 130.177 -160.839 1.684 129.596 -155.536
1551 D 160 94.330 -117.585 0.000 0.000 0.000
1552 SUMSL return code: 4
1553 # of energy evaluations: 283
1554 # of energy evaluations/sec: 5.498
1555 Processor 0 is finishing work.
1556 Total time 51.6567340000000 sec