1 ********************************************************************************
2 United-residue force field calculation - parallel job.
3 ********************************************************************************
4 MPI: node= 2 iseed(4)= 0 0 -140
6 ran_num 6.422640197456531E-013
12 Time limit (min): 960.0
14 Library routine used to diagonalize matrices.
16 ********************************************************************************
17 Options in energy minimization:
18 ********************************************************************************
19 MaxMin: 2000 MaxFun: 3000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04
21 Energy-term weights (unscaled):
23 WSCC= 1.352790 (SC-SC)
25 WELEC= 0.715340 (p-p electr)
26 WVDWPP= 0.113710 (p-p VDW)
27 WBOND= 1.000000 (stretching)
28 WANG= 1.138730 (bending)
29 WSCLOC= 0.162580 (SC local)
30 WTOR= 1.985990 (torsional)
31 WTORD= 1.570690 (double torsional)
32 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
33 WEL_LOC= 0.160360 (multi-body 3-rd order)
34 WCORR4= 0.428870 (multi-body 4th order)
35 WCORR5= 0.000000 (multi-body 5th order)
36 WCORR6= 0.000000 (multi-body 6th order)
37 WSCCOR= 0.000000 (back-scloc correlation)
38 WTURN3= 1.687220 (turns, 3rd order)
39 WTURN4= 0.662300 (turns, 4th order)
40 WTURN6= 0.000000 (turns, 6th order)
42 Hydrogen-bonding correlation between contact pairs of peptide groups
44 Scaling factor of 1,4 SC-p interactions: 0.400
45 General scaling factor of SC-p interactions: 1.000
47 Energy-term weights (scaled):
49 WSCC= 1.352790 (SC-SC)
51 WELEC= 0.715340 (p-p electr)
52 WVDWPP= 0.113710 (p-p VDW)
53 WBOND= 1.000000 (stretching)
54 WANG= 1.138730 (bending)
55 WSCLOC= 0.162580 (SC local)
56 WTOR= 1.985990 (torsional)
57 WTORD= 1.570690 (double torsional)
58 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
59 WEL_LOC= 0.160360 (multi-body 3-rd order)
60 WCORR4= 0.428870 (multi-body 4th order)
61 WCORR5= 0.000000 (multi-body 5th order)
62 WCORR6= 0.000000 (multi-body 6th order)
63 WSCCOR= 0.000000 (back-scloc correlatkion)
64 WTURN3= 1.687220 (turns, 3rd order)
65 WTURN4= 0.662300 (turns, 4th order)
66 WTURN6= 0.000000 (turns, 6th order)
67 Reference temperature for weights calculation: 300.000000000000
68 Parameters of the SS-bond potential:
69 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
70 11.0000000000000 AKCT 12.0000000000000
71 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
73 EBR -5.50000000000000 SS_DEPTH -7.39571661678271
74 HT 0.000000000000000E+000
75 PDB data will be read from file native.pdb
77 Backbone and SC coordinates as read from the PDB
78 1 21 D -16.309 1.688 -2.582 -16.309 1.688 -2.582
79 2 13 GLN -14.237 -0.233 0.024 -13.329 -2.478 -1.370
80 3 15 GLU -13.142 3.240 1.229 -15.062 5.248 0.948
81 4 15 GLU -11.070 1.319 3.835 -11.736 1.182 6.069
82 5 5 LEU -8.746 -0.695 1.565 -8.382 -2.246 0.216
83 6 6 VAL -7.565 2.726 0.297 -8.204 3.623 -0.690
84 7 19 LYS -6.781 4.350 3.703 -8.097 3.632 6.171
85 8 9 ALA -5.100 1.133 4.800 -5.457 0.459 4.842
86 9 3 PHE -3.074 0.840 1.534 -2.216 0.062 -1.209
87 10 19 LYS -1.718 4.432 1.598 -2.926 6.261 0.150
88 11 9 ALA -1.008 4.156 5.359 -1.530 4.006 5.894
89 12 5 LEU 0.932 0.838 5.078 -0.091 -0.942 5.176
90 13 5 LEU 3.201 2.333 2.390 2.359 2.035 0.462
91 14 19 LYS 3.722 5.651 4.228 2.011 8.138 3.572
92 15 15 GLU 4.889 3.695 7.339 3.014 2.255 8.839
93 16 15 GLU 7.952 2.536 5.280 9.227 5.009 4.955
94 17 19 LYS 8.107 -1.170 6.208 6.887 -3.146 8.081
95 18 3 PHE 6.988 -3.256 3.193 4.409 -3.311 4.506
96 19 12 SER 9.713 -4.027 0.642 10.555 -4.936 0.987
97 20 12 SER 7.481 -5.760 -1.956 7.823 -6.965 -1.668
98 21 13 GLN 3.881 -6.254 -3.192 3.908 -6.241 -6.014
99 22 10 GLY 3.381 -9.715 -1.630 3.381 -9.715 -1.630
100 23 15 GLU 4.541 -8.211 1.698 7.003 -7.296 2.662
101 24 4 ILE 1.687 -5.642 1.826 1.369 -3.998 0.782
102 25 6 VAL -0.672 -8.266 0.268 -0.625 -9.096 -0.962
103 26 9 ALA -0.311 -10.449 3.388 0.314 -10.853 3.556
104 27 9 ALA -0.285 -7.406 5.737 0.146 -6.785 5.638
105 28 5 LEU -3.787 -6.236 4.693 -3.728 -4.706 3.209
106 29 13 GLN -5.111 -9.810 5.218 -4.750 -11.659 3.241
107 30 15 GLU -4.063 -9.457 8.886 -1.800 -10.677 9.444
108 31 13 GLN -5.556 -5.922 9.050 -4.273 -3.666 8.295
109 32 10 GLY -9.043 -7.028 7.983 -9.043 -7.028 7.983
110 33 3 PHE -9.236 -7.443 4.186 -8.648 -4.530 4.349
111 34 16 ASP -10.085 -10.878 2.746 -10.576 -11.938 4.336
112 35 14 ASN -10.366 -9.355 -0.749 -11.669 -8.620 -2.061
113 36 4 ILE -6.666 -8.815 -1.521 -5.735 -7.527 -0.740
114 37 14 ASN -4.112 -10.531 -3.790 -5.331 -10.719 -5.404
115 38 13 GLN -0.839 -9.851 -5.697 1.438 -11.095 -6.768
116 39 12 SER -2.831 -8.353 -8.619 -3.400 -8.824 -9.661
117 40 19 LYS -4.847 -6.064 -6.268 -7.573 -6.010 -5.771
118 41 6 VAL -1.629 -4.811 -4.621 -0.876 -5.364 -3.479
119 42 12 SER 0.308 -4.380 -7.908 0.239 -5.402 -8.672
120 43 18 ARG -2.731 -2.580 -9.403 -6.011 -4.224 -10.572
121 44 2 MET -3.067 -0.279 -6.357 -4.807 -0.653 -4.435
122 45 5 LEU 0.702 0.517 -6.486 2.219 -0.659 -5.555
123 46 11 THR 0.427 1.623 -10.137 0.605 0.736 -11.300
124 47 19 LYS -3.011 3.276 -9.570 -5.552 3.837 -8.502
125 48 3 PHE -2.009 5.280 -6.459 -3.886 4.123 -4.435
126 49 10 GLY 1.542 5.816 -7.773 1.542 5.816 -7.773
127 50 9 ALA 3.792 4.575 -4.952 3.646 3.966 -4.515
128 51 6 VAL 7.622 4.751 -5.047 7.847 6.219 -5.021
129 52 18 ARG 10.428 2.424 -3.849 11.262 -0.883 -4.920
130 53 11 THR 12.904 4.377 -1.669 12.091 5.585 -1.446
131 54 18 ARG 15.633 3.865 0.946 18.657 5.665 0.476
132 55 14 ASN 14.264 4.252 4.509 13.957 2.420 5.346
133 56 9 ALA 16.059 5.178 7.773 15.732 5.188 8.463
134 57 19 LYS 18.245 2.019 7.568 17.066 1.010 9.995
135 58 2 MET 18.831 2.221 3.772 21.357 2.292 4.155
136 59 15 GLU 16.237 -0.535 3.103 15.774 -2.269 5.202
137 60 2 MET 14.551 -0.156 -0.310 15.668 0.539 -1.836
138 61 6 VAL 10.872 -0.175 0.734 10.898 -0.113 2.210
139 62 8 TYR 7.591 1.054 -0.763 6.627 -0.936 -3.346
140 63 1 CYS 6.468 4.552 0.283 7.523 5.455 0.202
141 64 5 LEU 4.018 7.228 -0.855 1.922 7.134 -0.884
142 65 20 PRO 5.035 10.521 -2.593 4.654 9.728 -3.703
143 66 9 ALA 2.971 13.760 -2.518 3.081 14.361 -2.973
144 67 21 D 3.988 17.053 -4.256 3.988 17.053 -4.256
145 nsup= 65 nstart_sup= 2
215 nsup= 65 nstart_sup= 2 nstart_seq= 2
216 NZ_START= 2 NZ_END= 66
218 Contact order: 0.253316749585406
219 Shifting contacts: 2 2
295 Geometry of the virtual chain.
296 Res d Theta Gamma Dsc Alpha Beta
297 D 1 0.000 0.000 0.000 0.000 0.000 0.000
298 GLN 2 3.800 0.000 0.000 2.240 134.341 -124.887
299 GLU 3 3.800 85.088 0.000 2.254 145.984 -119.712
300 GLU 4 3.800 85.088 -180.000 2.254 165.761 -119.383
301 LEU 5 3.800 100.862 61.029 1.939 150.012 -43.998
302 VAL 6 3.800 85.042 60.101 1.410 143.527 -76.712
303 LYS 7 3.800 98.415 51.719 2.541 102.244 -53.662
304 ALA 8 3.800 89.333 43.772 0.743 124.673 -73.856
305 PHE 9 3.800 93.002 47.600 2.299 145.839 -17.616
306 LYS 10 3.800 95.761 50.088 2.541 145.353 -103.968
307 ALA 11 3.800 90.825 42.865 0.743 126.329 -72.874
308 LEU 12 3.800 94.796 50.779 1.939 145.616 -102.635
309 LEU 13 3.800 90.765 52.347 1.939 135.062 -104.680
310 LYS 14 3.800 94.712 44.257 2.541 153.069 -110.877
311 GLU 15 3.800 89.364 54.034 2.254 143.083 -101.827
312 GLU 16 3.800 87.833 65.911 2.254 143.650 -140.617
313 LYS 17 3.800 101.146 -136.156 2.541 132.944 -50.123
314 PHE 18 3.800 108.949 108.066 2.299 142.643 176.338
315 SER 19 3.800 115.328 84.879 1.150 120.744 -81.597
316 SER 20 3.800 97.388 -174.849 1.150 122.149 -92.963
317 GLN 21 3.800 145.229 19.035 2.240 122.899 -94.618
318 GLY 22 3.800 96.167 -102.179 0.000 0.000 0.000
319 GLU 23 3.800 87.708 52.129 2.254 144.881 -71.230
320 ILE 24 3.800 93.813 60.495 1.776 129.903 -67.944
321 VAL 25 3.800 89.196 36.496 1.410 137.929 -68.865
322 ALA 26 3.800 90.061 64.876 0.743 127.392 -75.856
323 ALA 27 3.800 92.711 37.778 0.743 125.959 -73.533
324 LEU 28 3.800 93.953 60.852 1.939 144.428 -118.273
325 GLN 29 3.800 89.639 49.049 2.240 146.235 -107.818
326 GLU 30 3.800 87.187 61.120 2.254 145.032 -115.829
327 GLN 31 3.800 91.109 44.322 2.240 149.438 -92.025
328 GLY 32 3.800 94.394 56.746 0.000 0.000 0.000
329 PHE 33 3.800 110.834 -80.743 2.299 139.568 176.940
330 ASP 34 3.800 118.883 119.108 1.709 145.744 -151.055
331 ASN 35 3.800 90.156 171.891 1.684 165.457 -24.707
332 ILE 36 3.800 99.786 74.292 1.776 171.076 -2.676
333 ASN 37 3.800 134.742 106.179 1.684 111.842 -90.686
334 GLN 38 3.800 141.528 154.314 2.240 141.482 -55.701
335 SER 39 3.800 90.276 -83.188 1.150 149.270 -72.325
336 LYS 40 3.800 92.229 49.958 2.541 169.764 -115.140
337 VAL 41 3.800 90.983 50.412 1.410 143.767 -77.293
338 SER 42 3.800 95.311 43.548 1.150 110.306 -77.022
339 ARG 43 3.800 89.235 46.977 3.020 137.190 -80.014
340 MET 44 3.800 92.375 48.901 2.142 153.603 -103.522
341 LEU 45 3.800 90.668 48.245 1.939 148.604 -94.635
342 THR 46 3.800 91.224 54.604 1.393 139.687 -84.515
343 LYS 47 3.800 92.734 37.794 2.541 125.280 -22.637
344 PHE 48 3.800 96.336 49.291 2.299 139.267 -136.897
345 GLY 49 3.800 92.128 34.111 0.000 0.000 0.000
346 ALA 50 3.800 104.355 -126.423 0.743 149.390 -68.581
347 VAL 51 3.800 123.753 -177.197 1.410 150.382 -108.385
348 ARG 52 3.800 134.004 -142.309 3.020 169.545 -60.351
349 THR 53 3.800 109.931 -128.122 1.393 146.483 -104.053
350 ARG 54 3.800 141.590 160.792 3.020 137.298 -86.171
351 ASN 55 3.800 111.584 -96.038 1.684 109.666 -76.240
352 ALA 56 3.800 130.331 -155.911 0.743 128.684 -76.112
353 LYS 57 3.800 91.279 -62.702 2.541 133.320 -146.864
354 MET 58 3.800 95.511 40.432 2.142 121.009 -125.157
355 GLU 59 3.800 91.794 -102.279 2.254 170.731 -151.508
356 MET 60 3.800 112.439 150.822 2.142 160.522 122.577
357 VAL 61 3.800 100.366 -126.173 1.410 150.183 -98.626
358 TYR 62 3.800 136.018 157.820 2.484 163.623 129.853
359 CYS 63 3.800 116.166 -93.286 1.237 121.668 -77.637
360 LEU 64 3.800 138.758 163.693 1.939 167.831 30.516
361 PRO 65 3.800 124.430 -106.601 1.345 99.123 -107.923
362 ALA 66 3.800 124.679 -154.465 0.743 64.215 12.653
363 D 67 3.800 124.679 -180.000 0.000 0.000 0.000
366 ********************************************************************************
367 Processor 2: end reading molecular data.
368 ********************************************************************************
371 Energy minimization of multiple conformations calculation.
373 Conformations will be energy-minimized.
374 ********************************************************************************
376 CG processor 2 is finishing work.
377 Total wall clock time 17.0234375000000 sec