1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : proteinA_rms.inp
5 Output file : proteinA_rms.out_LJ000
7 Sidechain potential file : ../../PARAM/scinter_LJ.parm
8 SCp potential file : ../../PARAM/scp.parm
9 Electrostatic potential file : ../../PARAM/electr.parm
10 Cumulant coefficient file : ../../PARAM/fourier_GAP.parm
11 Torsional parameter file : ../../PARAM/torsion_cryst.parm
12 Double torsional parameter file : ../../PARAM/torsion_double_631Gdp.parm
13 Bending parameter file : ../../PARAM/thetaml.5parm
14 Rotamer parameter file : ../../PARAM/scgauss.parm
15 Threading database : ../../PARAM/patterns.cart
16 --------------------------------------------------------------------------------
17 ### LAST MODIFIED 7/31/03 10:23PM by czarek
18 ++++ Compile info ++++
19 Version 2.0 build 1565
20 compiled Thu Aug 28 00:17:08 2003
21 compiled by czarek@scheraga2
23 OS release: 2.4.20-18.7smp
24 OS version: #1 SMP Thu May 29 07:49:23 EDT 2003
26 INSTALL_DIR = /usr/local/mpich-1.2.0
27 FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc
28 OPT = -O3 -ip -w -pc64 -tpp6
29 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
30 FFLAGS1 = -c -tpp6 -w -g -d2 -CA -CB -I$(INSTAL...
31 FFLAGS2 = -c -tpp6 -w -O0 -I$(INSTALL_DIR)/incl...
32 FFLAGSE = -c -tpp6 -w -O3 -ipo -ipo_obj -pc64 -...
33 BIN = ${HOME}/UNRES/NEW/bin/unres_ifc6_cryst_to...
34 LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich -lpmpic...
35 CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI -DPGI -DC...
38 objectCSA = unres_CSA.o arcos.o cartprint.o cha...
39 ++++ End of compile info ++++
41 Potential is LJ , exponents are 6 12
42 Random seed: -4239865. -4239865
43 MPI: node= 0 iseed(4)= 0 0 -64
45 ran_num 6.51946849123402D-002
51 Time limit (min): 60.0
53 ********************************************************************************
54 Options in energy minimization:
55 ********************************************************************************
56 MaxMin: 2000 MaxFun: 5000 TolF: 1.00000E-02 RTolF: 1.00000E-04
57 Compiled with -DMOMENT
58 Weights of energy terms:
59 Wsc: 1.000 Wscp: 1.000 Welec: 1.500 Wel_loc 0.000 Wstrain: 1.000
61 Wtor: 0.086 Wtor_d: 0.000 Wang: 0.104 Wscloc: 0.104 Wcorr: 1.500
63 Wcorr5: 0.000 Wcorr6: 0.000 Wturn3: 0.000 Wturn4: 0.000 Wturn6: 0.000
66 Hydrogen-bonding correlation between contact pairs of peptide groups
68 Scaling factor of 1,4 SC-p interactions: 0.400
69 General scaling factor of SC-p interactions: 1.000
70 PDB data will be read from file prota_nmr.pdb
71 2 13 GLN 6.189 4.203 1.357
72 3 13 GLN 7.192 2.779 4.731
73 4 14 ASN 5.013 5.253 6.593
74 5 9 ALA 1.971 4.716 4.407
75 6 3 PHE 2.306 0.920 4.418
76 7 8 TYR 1.603 0.795 8.131
77 8 15 GLU -1.480 2.859 7.281
78 9 4 ILE -2.605 1.006 4.111
79 10 5 LEU -3.334 -1.820 6.517
80 11 17 HIS -6.201 0.118 8.071
81 12 5 LEU -8.470 1.107 5.152
82 13 20 PRO -11.882 -0.127 6.533
83 14 14 ASN -13.506 0.082 3.107
84 15 5 LEU -11.517 -2.699 1.361
85 16 14 ASN -10.949 -6.410 1.539
86 17 15 GLU -7.477 -7.810 1.818
87 18 15 GLU -7.543 -10.030 -1.233
88 19 13 GLN -6.854 -6.903 -3.239
89 20 18 ARG -5.011 -5.088 -0.467
90 21 14 ASN -2.840 -7.965 0.553
91 22 10 GLY -2.163 -8.055 -3.155
92 23 3 PHE -0.258 -4.785 -3.533
93 24 4 ILE 1.310 -4.819 -0.162
94 25 13 GLN 1.976 -8.551 -0.119
95 26 12 SER 4.593 -7.600 -2.617
96 27 5 LEU 5.740 -4.668 -0.465
97 28 19 LYS 6.784 -7.045 2.332
98 29 16 ASP 7.833 -10.140 0.367
99 30 16 ASP 9.147 -8.019 -2.491
100 31 20 PRO 10.363 -4.508 -1.618
101 32 12 SER 10.591 -3.842 -5.388
102 33 13 GLN 7.400 -2.264 -6.840
103 34 12 SER 6.338 -1.522 -3.281
104 35 9 ALA 6.463 2.177 -4.048
105 36 14 ASN 4.293 2.127 -7.101
106 37 5 LEU 2.007 -0.171 -5.109
107 38 5 LEU 1.562 2.567 -2.599
108 39 9 ALA 0.108 4.814 -5.270
109 40 15 GLU -2.269 2.225 -6.731
110 41 9 ALA -3.508 1.323 -3.231
111 42 19 LYS -4.544 4.805 -2.143
112 43 19 LYS -6.543 4.809 -5.365
113 44 5 LEU -8.245 1.486 -4.688
114 45 14 ASN -9.311 3.156 -1.416
115 46 16 ASP -11.774 5.722 -2.745
116 47 9 ALA -12.910 3.242 -5.380
119 Internal coordinates calculated from crystal structure.
120 Res dvb Theta Phi Dsc_id Dsc Alpha Omega
121 GLN 2 3.786 0.000 0.000 2.240 2.799 103.364 166.122
122 GLN 3 3.797 92.288 0.000 2.240 2.510 68.769 -104.402
123 ASN 4 3.786 92.288 180.000 1.684 2.185 80.049 -93.828
124 ALA 5 3.784 94.923 47.244 0.743 0.761 124.926 -71.477
125 PHE 6 3.811 93.958 44.742 2.299 2.954 112.518 -22.857
126 TYR 7 3.781 91.113 65.448 2.484 3.299 137.400 -138.776
127 GLU 8 3.806 85.030 52.211 2.254 2.663 141.075 -102.958
128 ILE 9 3.840 99.205 42.390 1.776 2.529 138.888 -87.108
129 LEU 10 3.782 83.794 67.610 1.939 2.268 143.090 165.735
130 HIS 11 3.793 91.406 68.726 2.113 2.570 132.019 -148.921
131 LEU 12 3.827 105.524 53.678 1.939 2.773 162.873 -172.280
132 PRO 13 3.882 99.649 129.383 1.345 1.445 94.341 -110.903
133 ASN 14 3.797 92.145 -164.573 1.684 2.477 110.362 -112.820
134 LEU 15 3.839 98.562 66.600 1.939 2.834 148.506 -141.677
135 ASN 16 3.758 140.534 63.886 1.684 2.426 112.750 -97.411
136 GLU 17 3.754 120.765 -125.948 2.254 2.701 161.489 -75.019
137 GLU 18 3.774 98.229 -123.284 2.254 2.732 139.986 -49.708
138 GLN 19 3.778 86.514 80.047 2.240 2.716 141.101 -141.032
139 ARG 20 3.791 95.547 28.227 3.020 3.570 127.451 -61.361
140 ASN 21 3.746 96.497 46.121 1.684 2.473 126.470 -30.710
141 GLY 22 3.770 81.640 50.391 0.000 0.000 0.000 0.000
142 PHE 23 3.803 99.623 67.529 2.299 3.105 97.434 -87.654
143 ILE 24 3.718 96.504 31.564 1.776 2.417 122.866 -94.003
144 GLN 25 3.791 95.358 38.880 2.240 3.269 144.144 -38.276
145 SER 26 3.741 82.245 72.287 1.150 1.222 113.983 -93.976
146 LEU 27 3.814 91.664 45.543 1.939 2.910 130.380 -39.660
147 LYS 28 3.816 90.973 62.796 2.541 2.744 113.066 -109.454
148 ASP 29 3.813 101.720 31.412 1.709 1.928 134.487 -129.902
149 ASP 30 3.794 91.703 33.974 1.709 1.924 157.511 172.514
150 PRO 31 3.817 116.892 27.564 1.345 1.446 106.557 -127.448
151 SER 32 3.835 87.354 -170.650 1.150 1.229 134.587 -48.617
152 GLN 33 3.845 113.153 92.802 2.240 2.764 128.009 -157.496
153 SER 34 3.787 87.607 14.362 1.150 1.195 118.006 -103.233
154 ALA 35 3.780 89.528 116.804 0.743 0.765 124.090 -72.769
155 ASN 36 3.746 97.653 52.382 1.684 2.511 112.219 -41.784
156 LEU 37 3.805 85.952 44.277 1.939 2.690 138.750 -119.876
157 LEU 38 3.741 88.894 60.635 1.939 2.356 167.502 -48.567
158 ALA 39 3.781 90.385 60.151 0.743 0.767 120.851 -69.563
159 GLU 40 3.806 96.147 46.704 2.254 2.547 150.238 -103.868
160 ALA 41 3.821 90.657 48.104 0.743 0.765 123.069 -69.575
161 LYS 42 3.792 97.738 55.191 2.541 2.259 140.951 -160.980
162 LYS 43 3.792 84.330 52.930 2.541 3.079 151.675 -64.264
163 LEU 44 3.794 94.815 51.144 1.939 2.936 132.764 -43.956
164 ASN 45 3.825 83.989 54.838 1.684 2.119 143.078 -9.481
165 ASP 46 3.797 100.161 69.373 1.709 1.932 146.998 -36.622
166 ALA 47 3.793 89.746 36.077 0.743 0.767 147.478 95.025
167 nsup= 46 nstart_sup= 2
240 Boundaries in phi angle sampling:
290 nsup= 46 nstart_sup= 2 nstart_seq= 2
291 NZ_START= 2 NZ_END= 47
293 Contact order: 0.269642857142857
294 Shifting contacts: 2 2
365 Initial geometry will be read in.
367 Geometry of the virtual chain.
368 Res Theta Phi Dsc Alpha Omega
369 D 1 0.000 0.000 0.000 0.000 0.000
370 GLN 2 0.000 0.000 2.240 140.411 -97.721
371 GLN 3 93.166 0.000 2.240 138.650 45.227
372 ASN 4 93.563 161.883 1.684 106.417 -78.550
373 ALA 5 91.432 53.438 0.743 131.175 -77.641
374 PHE 6 91.797 47.812 2.299 149.912 -135.330
375 TYR 7 96.182 45.000 2.484 50.961 -74.500
376 GLU 8 93.597 43.644 2.254 160.909 124.363
377 ILE 9 91.674 37.942 1.776 139.244 -95.205
378 LEU 10 92.322 48.293 1.939 146.380 -148.254
379 HIS 11 90.451 42.883 2.113 75.475 -111.686
380 LEU 12 89.252 45.078 1.939 136.989 -93.161
381 PRO 13 91.133 51.312 1.345 104.169 -137.442
382 ASN 14 89.596 141.316 1.684 98.354 -86.001
383 LEU 15 92.082 84.830 1.939 130.343 -91.533
384 ASN 16 92.602 105.566 1.684 135.633 -141.884
385 GLU 17 96.313 -61.834 2.254 137.759 119.535
386 GLU 18 90.923 -123.098 2.254 134.724 -85.562
387 GLN 19 91.969 49.694 2.240 132.927 -37.889
388 ARG 20 91.211 47.169 3.020 128.334 -19.931
389 ASN 21 90.996 45.204 1.684 153.222 -27.685
390 GLY 22 89.326 47.547 0.000 0.000 0.000
391 PHE 23 89.952 48.183 2.299 116.304 -77.032
392 ILE 24 89.198 47.428 1.776 135.579 -80.081
393 GLN 25 89.856 49.186 2.240 123.951 -122.660
394 SER 26 89.108 45.314 1.150 109.658 -80.514
395 LEU 27 88.881 46.473 1.939 135.743 -98.170
396 LYS 28 89.783 50.001 2.541 131.809 -132.542
397 ASP 29 91.550 49.198 1.709 103.356 -82.710
398 ASP 30 94.599 47.229 1.709 150.896 -17.081
399 PRO 31 110.288 -100.689 1.345 109.695 -102.678
400 SER 32 134.776 -176.552 1.150 115.139 -77.378
401 GLN 33 96.736 -164.246 2.240 103.110 -6.703
402 SER 34 93.548 43.390 1.150 129.309 -4.924
403 ALA 35 91.733 44.401 0.743 129.665 -76.985
404 ASN 36 90.001 46.550 1.684 103.699 -85.154
405 LEU 37 89.496 47.605 1.939 121.039 -25.542
406 LEU 38 89.989 45.576 1.939 134.227 -64.103
407 ALA 39 91.185 45.068 0.743 128.688 -76.990
408 GLU 40 91.713 46.133 2.254 109.886 -90.342
409 ALA 41 93.735 39.664 0.743 129.905 -77.575
410 LYS 42 90.431 100.584 2.541 143.520 -135.697
411 LYS 43 93.005 -64.223 2.541 124.006 -7.055
412 LEU 44 91.655 -53.868 1.939 145.289 -37.708
413 ASN 45 94.657 -45.854 1.684 144.198 -169.327
414 ASP 46 97.855 112.067 1.709 140.828 -20.454
415 ALA 47 100.354 28.385 0.743 129.446 -76.267
416 D 48 92.433 37.491 0.000 0.000 0.000
417 Energy evaluation or minimization calculation.
419 Conformations will be energy-minimized.
420 ********************************************************************************
423 Virtual-chain energies:
425 EVDW= -1.328597E+02 WEIGHT= 1.000000D+00 (SC-SC)
426 EVDW2= 1.799227E+02 WEIGHT= 1.000000D+00 (SC-p)
427 EES= -9.041118E+01 WEIGHT= 1.500000D+00 (p-p)
428 EBE= -9.299224E+01 WEIGHT= 1.038400D-01 (bending)
429 ESC= 8.190784E+01 WEIGHT= 1.038400D-01 (SC local)
430 ETORS= 5.573069E+01 WEIGHT= 8.617000D-02 (torsional)
431 ETORSD= 8.346316-270 WEIGHT= 0.000000D+00 (double torsional)
432 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
433 ECORR4= -4.755307E+01 WEIGHT= 1.500000D+00 (multi-body)
434 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
435 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
436 EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local)
437 ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order)
438 ETURN4= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 4th order)
439 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
440 EDIHC= 0.000000E+00 (dihedral angle constraints)
441 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
442 ETOT= -1.562321E+02 (total)
548 Constants of electrostatic interaction energy expression.
549 1 1 0.2149E+08 -0.5117E+04 -0.1306E+04 0.3727E+01
550 1 2 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
551 2 1 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
552 2 2 0.3800E+08 -0.9344E+04 -0.3348E+03 0.5127E+01
553 Total average electrostatic energy: -63.6844073127720
554 VDW energy between peptide-group centers: -26.1848218908804
556 Electrostatic contacts before pruning:
557 1 GLN 2 ASN 4 -0.89181
558 2 GLN 2 ALA 5 -0.38607
559 3 GLN 3 ALA 5 -1.08541
560 4 GLN 3 PHE 6 -0.48155
561 5 ASN 4 PHE 6 -0.93205
562 6 ASN 4 TYR 7 -0.44025
563 7 ALA 5 TYR 7 -0.88589
564 8 ALA 5 GLU 8 -0.61986
565 9 PHE 6 GLU 8 -1.19746
566 10 PHE 6 ILE 9 -0.64008
567 11 TYR 7 ILE 9 -1.03918
568 12 TYR 7 LEU 10 -0.57404
569 13 GLU 8 LEU 10 -1.22318
570 14 GLU 8 HIS 11 -0.74761
571 15 ILE 9 HIS 11 -1.34452
572 16 ILE 9 LEU 12 -0.58964
573 17 LEU 10 LEU 12 -1.13967
574 18 ASN 14 ASN 16 -0.63005
575 19 LEU 15 GLN 19 -0.37229
576 20 ASN 16 GLU 18 -1.05849
577 21 ASN 16 GLN 19 -0.47887
578 22 GLU 17 GLN 19 -1.10226
579 23 GLU 17 ARG 20 -0.58022
580 24 GLU 18 ARG 20 -1.19825
581 25 GLU 18 ASN 21 -0.62079
582 26 GLN 19 ASN 21 -1.24093
583 27 GLN 19 GLY 22 -0.61379
584 28 ARG 20 GLY 22 -1.28290
585 29 ARG 20 PHE 23 -0.63275
586 30 ASN 21 PHE 23 -1.31155
587 31 ASN 21 ILE 24 -0.61721
588 32 GLY 22 ILE 24 -1.26761
589 33 GLY 22 GLN 25 -0.66793
590 34 PHE 23 GLN 25 -1.38364
591 35 PHE 23 SER 26 -0.77157
592 36 ILE 24 SER 26 -1.41122
593 37 ILE 24 LEU 27 -0.64953
594 38 GLN 25 LEU 27 -1.26669
595 39 GLN 25 LYS 28 -0.52838
596 40 SER 26 LYS 28 -1.14514
597 41 SER 26 ASP 29 -0.46891
598 42 SER 26 ASP 30 -0.42414
599 43 LEU 27 ASP 29 -0.96649
600 44 PRO 31 GLN 33 -0.72026
601 45 PRO 31 SER 34 -0.44045
602 46 SER 32 SER 34 -1.06214
603 47 SER 32 ALA 35 -0.57905
604 48 GLN 33 ALA 35 -1.18995
605 49 GLN 33 ASN 36 -0.61797
606 50 SER 34 ASN 36 -1.28635
607 51 SER 34 LEU 37 -0.68731
608 52 ALA 35 LEU 37 -1.34393
609 53 ALA 35 LEU 38 -0.71758
610 54 ASN 36 LEU 38 -1.25830
611 55 ASN 36 ALA 39 -0.62849
612 56 LEU 37 ALA 39 -1.14012
613 57 LEU 37 GLU 40 -0.66959
614 58 LEU 38 GLU 40 -1.15212
615 59 GLU 40 LYS 42 -0.74181
616 60 ALA 41 LYS 43 -0.89623
617 61 ALA 41 LEU 44 -0.37771
618 62 ALA 41 ASN 45 -0.40781
619 63 LYS 42 LEU 44 -0.98630
620 64 LEU 44 ASP 46 -0.77626
622 Electrostatic contacts after pruning:
623 1 GLN 2 ASN 4 -0.89181
624 2 GLN 2 ALA 5 -0.38607
625 3 GLN 3 ALA 5 -1.08541
626 4 GLN 3 PHE 6 -0.48155
627 5 ASN 4 PHE 6 -0.93205
628 6 ASN 4 TYR 7 -0.44025
629 7 ALA 5 TYR 7 -0.88589
630 8 ALA 5 GLU 8 -0.61986
631 9 PHE 6 GLU 8 -1.19746
632 10 PHE 6 ILE 9 -0.64008
633 11 TYR 7 ILE 9 -1.03918
634 12 TYR 7 LEU 10 -0.57404
635 13 GLU 8 LEU 10 -1.22318
636 14 GLU 8 HIS 11 -0.74761
637 15 ILE 9 HIS 11 -1.34452
638 16 ILE 9 LEU 12 -0.58964
639 17 LEU 10 LEU 12 -1.13967
640 18 ASN 14 ASN 16 -0.63005
641 19 LEU 15 GLN 19 -0.37229
642 20 ASN 16 GLU 18 -1.05849
643 21 ASN 16 GLN 19 -0.47887
644 22 GLU 17 GLN 19 -1.10226
645 23 GLU 17 ARG 20 -0.58022
646 24 GLU 18 ARG 20 -1.19825
647 25 GLU 18 ASN 21 -0.62079
648 26 GLN 19 ASN 21 -1.24093
649 27 GLN 19 GLY 22 -0.61379
650 28 ARG 20 GLY 22 -1.28290
651 29 ARG 20 PHE 23 -0.63275
652 30 ASN 21 PHE 23 -1.31155
653 31 ASN 21 ILE 24 -0.61721
654 32 GLY 22 ILE 24 -1.26761
655 33 GLY 22 GLN 25 -0.66793
656 34 PHE 23 GLN 25 -1.38364
657 35 PHE 23 SER 26 -0.77157
658 36 ILE 24 SER 26 -1.41122
659 37 ILE 24 LEU 27 -0.64953
660 38 GLN 25 LEU 27 -1.26669
661 39 GLN 25 LYS 28 -0.52838
662 40 SER 26 LYS 28 -1.14514
663 41 SER 26 ASP 29 -0.46891
664 42 SER 26 ASP 30 -0.42414
665 43 LEU 27 ASP 29 -0.96649
666 44 PRO 31 GLN 33 -0.72026
667 45 PRO 31 SER 34 -0.44045
668 46 SER 32 SER 34 -1.06214
669 47 SER 32 ALA 35 -0.57905
670 48 GLN 33 ALA 35 -1.18995
671 49 GLN 33 ASN 36 -0.61797
672 50 SER 34 ASN 36 -1.28635
673 51 SER 34 LEU 37 -0.68731
674 52 ALA 35 LEU 37 -1.34393
675 53 ALA 35 LEU 38 -0.71758
676 54 ASN 36 LEU 38 -1.25830
677 55 ASN 36 ALA 39 -0.62849
678 56 LEU 37 ALA 39 -1.14012
679 57 LEU 37 GLU 40 -0.66959
680 58 LEU 38 GLU 40 -1.15212
681 59 GLU 40 LYS 42 -0.74181
682 60 ALA 41 LYS 43 -0.89623
683 61 ALA 41 ASN 45 -0.40781
684 62 LYS 42 LEU 44 -0.98630
685 63 LEU 44 ASP 46 -0.77626
693 #OVERLAPing residues 0
695 #OVERLAPing all corrected after 1 random generation
696 RMS deviation from the reference structure: 3.477
697 % of native contacts: 60.000
698 % of nonnative contacts: 58.000
805 Constants of electrostatic interaction energy expression.
806 1 1 0.2149E+08 -0.5117E+04 -0.1306E+04 0.3727E+01
807 1 2 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
808 2 1 0.2794E+08 -0.6386E+04 -0.1129E+04 0.0000E+00
809 2 2 0.3800E+08 -0.9344E+04 -0.3348E+03 0.5127E+01
810 Total average electrostatic energy: -63.6901221245943
811 VDW energy between peptide-group centers: -26.1847029963687
813 Electrostatic contacts before pruning:
814 1 GLN 2 ASN 4 -0.89146
815 2 GLN 2 ALA 5 -0.38609
816 3 GLN 3 ALA 5 -1.08568
817 4 GLN 3 PHE 6 -0.48172
818 5 ASN 4 PHE 6 -0.93190
819 6 ASN 4 TYR 7 -0.44007
820 7 ALA 5 TYR 7 -0.88555
821 8 ALA 5 GLU 8 -0.61984
822 9 PHE 6 GLU 8 -1.19782
823 10 PHE 6 ILE 9 -0.64029
824 11 TYR 7 ILE 9 -1.03933
825 12 TYR 7 LEU 10 -0.57395
826 13 GLU 8 LEU 10 -1.22297
827 14 GLU 8 HIS 11 -0.74748
828 15 ILE 9 HIS 11 -1.34438
829 16 ILE 9 LEU 12 -0.58968
830 17 LEU 10 LEU 12 -1.13962
831 18 ASN 14 ASN 16 -0.62995
832 19 LEU 15 GLN 19 -0.37214
833 20 ASN 16 GLU 18 -1.05805
834 21 ASN 16 GLN 19 -0.47887
835 22 GLU 17 GLN 19 -1.10259
836 23 GLU 17 ARG 20 -0.58054
837 24 GLU 18 ARG 20 -1.19851
838 25 GLU 18 ASN 21 -0.62068
839 26 GLN 19 ASN 21 -1.24070
840 27 GLN 19 GLY 22 -0.61368
841 28 ARG 20 GLY 22 -1.28323
842 29 ARG 20 PHE 23 -0.63306
843 30 ASN 21 PHE 23 -1.31227
844 31 ASN 21 ILE 24 -0.61736
845 32 GLY 22 ILE 24 -1.26724
846 33 GLY 22 GLN 25 -0.66936
847 34 PHE 23 GLN 25 -1.38460
848 35 PHE 23 SER 26 -0.77259
849 36 ILE 24 SER 26 -1.41047
850 37 ILE 24 LEU 27 -0.64927
851 38 GLN 25 LEU 27 -1.26753
852 39 GLN 25 LYS 28 -0.52858
853 40 SER 26 LYS 28 -1.14489
854 41 SER 26 ASP 29 -0.46863
855 42 SER 26 ASP 30 -0.42378
856 43 LEU 27 ASP 29 -0.96622
857 44 PRO 31 GLN 33 -0.72034
858 45 PRO 31 SER 34 -0.44043
859 46 SER 32 SER 34 -1.06208
860 47 SER 32 ALA 35 -0.57909
861 48 GLN 33 ALA 35 -1.19025
862 49 GLN 33 ASN 36 -0.61844
863 50 SER 34 ASN 36 -1.28704
864 51 SER 34 LEU 37 -0.68768
865 52 ALA 35 LEU 37 -1.34396
866 53 ALA 35 LEU 38 -0.71744
867 54 ASN 36 LEU 38 -1.25802
868 55 ASN 36 ALA 39 -0.62836
869 56 LEU 37 ALA 39 -1.13996
870 57 LEU 37 GLU 40 -0.66950
871 58 LEU 38 GLU 40 -1.15185
872 59 GLU 40 LYS 42 -0.74179
873 60 ALA 41 LYS 43 -0.89653
874 61 ALA 41 LEU 44 -0.37793
875 62 ALA 41 ASN 45 -0.40811
876 63 LYS 42 LEU 44 -0.98655
877 64 LEU 44 ASP 46 -0.77641
879 Electrostatic contacts after pruning:
880 1 GLN 2 ASN 4 -0.89146
881 2 GLN 2 ALA 5 -0.38609
882 3 GLN 3 ALA 5 -1.08568
883 4 GLN 3 PHE 6 -0.48172
884 5 ASN 4 PHE 6 -0.93190
885 6 ASN 4 TYR 7 -0.44007
886 7 ALA 5 TYR 7 -0.88555
887 8 ALA 5 GLU 8 -0.61984
888 9 PHE 6 GLU 8 -1.19782
889 10 PHE 6 ILE 9 -0.64029
890 11 TYR 7 ILE 9 -1.03933
891 12 TYR 7 LEU 10 -0.57395
892 13 GLU 8 LEU 10 -1.22297
893 14 GLU 8 HIS 11 -0.74748
894 15 ILE 9 HIS 11 -1.34438
895 16 ILE 9 LEU 12 -0.58968
896 17 LEU 10 LEU 12 -1.13962
897 18 ASN 14 ASN 16 -0.62995
898 19 LEU 15 GLN 19 -0.37214
899 20 ASN 16 GLU 18 -1.05805
900 21 ASN 16 GLN 19 -0.47887
901 22 GLU 17 GLN 19 -1.10259
902 23 GLU 17 ARG 20 -0.58054
903 24 GLU 18 ARG 20 -1.19851
904 25 GLU 18 ASN 21 -0.62068
905 26 GLN 19 ASN 21 -1.24070
906 27 GLN 19 GLY 22 -0.61368
907 28 ARG 20 GLY 22 -1.28323
908 29 ARG 20 PHE 23 -0.63306
909 30 ASN 21 PHE 23 -1.31227
910 31 ASN 21 ILE 24 -0.61736
911 32 GLY 22 ILE 24 -1.26724
912 33 GLY 22 GLN 25 -0.66936
913 34 PHE 23 GLN 25 -1.38460
914 35 PHE 23 SER 26 -0.77259
915 36 ILE 24 SER 26 -1.41047
916 37 ILE 24 LEU 27 -0.64927
917 38 GLN 25 LEU 27 -1.26753
918 39 GLN 25 LYS 28 -0.52858
919 40 SER 26 LYS 28 -1.14489
920 41 SER 26 ASP 29 -0.46863
921 42 SER 26 ASP 30 -0.42378
922 43 LEU 27 ASP 29 -0.96622
923 44 PRO 31 GLN 33 -0.72034
924 45 PRO 31 SER 34 -0.44043
925 46 SER 32 SER 34 -1.06208
926 47 SER 32 ALA 35 -0.57909
927 48 GLN 33 ALA 35 -1.19025
928 49 GLN 33 ASN 36 -0.61844
929 50 SER 34 ASN 36 -1.28704
930 51 SER 34 LEU 37 -0.68768
931 52 ALA 35 LEU 37 -1.34396
932 53 ALA 35 LEU 38 -0.71744
933 54 ASN 36 LEU 38 -1.25802
934 55 ASN 36 ALA 39 -0.62836
935 56 LEU 37 ALA 39 -1.13996
936 57 LEU 37 GLU 40 -0.66950
937 58 LEU 38 GLU 40 -1.15185
938 59 GLU 40 LYS 42 -0.74179
939 60 ALA 41 LYS 43 -0.89653
940 61 ALA 41 ASN 45 -0.40811
941 62 LYS 42 LEU 44 -0.98655
942 63 LEU 44 ASP 46 -0.77641
951 Virtual-chain energies:
953 EVDW= -1.328647E+02 WEIGHT= 1.000000D+00 (SC-SC)
954 EVDW2= 1.799435E+02 WEIGHT= 1.000000D+00 (SC-p)
955 EES= -9.041674E+01 WEIGHT= 1.500000D+00 (p-p)
956 EBE= -9.299122E+01 WEIGHT= 1.038400D-01 (bending)
957 ESC= 8.190417E+01 WEIGHT= 1.038400D-01 (SC local)
958 ETORS= 5.573249E+01 WEIGHT= 8.617000D-02 (torsional)
959 ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional)
960 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
961 ECORR4= -4.755807E+01 WEIGHT= 1.500000D+00 (multi-body)
962 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
963 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
964 EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local)
965 ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order)
966 ETURN4= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 4th order)
967 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
968 EDIHC= 0.000000E+00 (dihedral angle constraints)
969 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
970 ETOT= -1.562322E+02 (total)
972 Geometry of the virtual chain.
973 Res Theta Phi Dsc Alpha Omega
974 D 1 0.000 0.000 0.000 0.000 0.000
975 GLN 2 0.000 0.000 2.240 140.409 -97.721
976 GLN 3 93.166 0.000 2.240 138.649 45.228
977 ASN 4 93.570 161.882 1.684 106.417 -78.550
978 ALA 5 91.434 53.437 0.743 131.176 -77.641
979 PHE 6 91.792 47.805 2.299 149.911 -135.334
980 TYR 7 96.192 44.997 2.484 50.961 -74.497
981 GLU 8 93.596 43.645 2.254 160.907 124.359
982 ILE 9 91.669 37.941 1.776 139.243 -95.204
983 LEU 10 92.322 48.295 1.939 146.380 -148.261
984 HIS 11 90.453 42.886 2.113 75.474 -111.689
985 LEU 12 89.254 45.073 1.939 136.990 -93.165
986 PRO 13 91.134 51.309 1.345 104.168 -137.441
987 ASN 14 89.598 141.318 1.684 98.354 -86.001
988 LEU 15 92.086 84.829 1.939 130.342 -91.532
989 ASN 16 92.605 105.571 1.684 135.633 -141.883
990 GLU 17 96.313 -61.835 2.254 137.759 119.534
991 GLU 18 90.928 -123.100 2.254 134.724 -85.562
992 GLN 19 91.972 49.696 2.240 132.930 -37.889
993 ARG 20 91.204 47.164 3.020 128.341 -19.934
994 ASN 21 90.999 45.204 1.684 153.220 -27.685
995 GLY 22 89.324 47.554 0.000 0.000 0.000
996 PHE 23 89.947 48.185 2.299 116.295 -77.049
997 ILE 24 89.191 47.428 1.776 135.583 -80.079
998 GLN 25 89.870 49.185 2.240 123.957 -122.661
999 SER 26 89.117 45.232 1.150 109.659 -80.511
1000 LEU 27 88.870 46.503 1.939 135.744 -98.164
1001 LYS 28 89.782 49.995 2.541 131.809 -132.542
1002 ASP 29 91.555 49.200 1.709 103.356 -82.710
1003 ASP 30 94.598 47.236 1.709 150.896 -17.081
1004 PRO 31 110.293 -100.687 1.345 109.698 -102.680
1005 SER 32 134.769 -176.553 1.150 115.139 -77.378
1006 GLN 33 96.735 -164.243 2.240 103.110 -6.703
1007 SER 34 93.546 43.391 1.150 129.307 -4.924
1008 ALA 35 91.734 44.405 0.743 129.665 -76.985
1009 ASN 36 89.995 46.547 1.684 103.699 -85.154
1010 LEU 37 89.493 47.599 1.939 121.040 -25.543
1011 LEU 38 89.991 45.575 1.939 134.228 -64.101
1012 ALA 39 91.187 45.070 0.743 128.688 -76.990
1013 GLU 40 91.716 46.130 2.254 109.886 -90.342
1014 ALA 41 93.739 39.661 0.743 129.905 -77.575
1015 LYS 42 90.432 100.585 2.541 143.520 -135.696
1016 LYS 43 93.003 -64.226 2.541 124.006 -7.055
1017 LEU 44 91.650 -53.865 1.939 145.288 -37.707
1018 ASN 45 94.657 -45.851 1.684 144.198 -169.327
1019 ASP 46 97.851 112.065 1.709 140.828 -20.455
1020 ALA 47 100.354 28.384 0.743 129.446 -76.267
1021 D 48 92.433 37.488 0.000 0.000 0.000
1022 RMS deviation from the reference structure: 3.477
1023 % of native contacts: 60.000
1024 % of nonnative contacts: 58.000
1025 contact order: 0.230
1026 SUMSL return code: 4
1027 # of energy evaluations: 84
1028 # of energy evaluations/sec: 181.183
1029 Processor 0 is finishing work.
1030 Total time 0.501970000000000 sec