1 ********************************************************************************
2 United-residue force field calculation - parallel job.
3 ********************************************************************************
4 MPI: node= 1 iseed(4)= 0 0 -93
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= 1.000000 (SC-SC)
25 WELEC= 0.844760 (p-p electr)
26 WVDWPP= 0.231730 (p-p VDW)
27 WBOND= 1.000000 (stretching)
28 WANG= 0.629540 (bending)
29 WSCLOC= 0.105540 (SC local)
30 WTOR= 1.843160 (torsional)
31 WTORD= 1.265710 (double torsional)
32 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
33 WEL_LOC= 0.373570 (multi-body 3-rd order)
34 WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order)
39 WTURN4= 0.646730 (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= 1.000000 (SC-SC)
51 WELEC= 0.844760 (p-p electr)
52 WVDWPP= 0.231730 (p-p VDW)
53 WBOND= 1.000000 (stretching)
54 WANG= 0.629540 (bending)
55 WSCLOC= 0.105540 (SC local)
56 WTOR= 1.843160 (torsional)
57 WTORD= 1.265710 (double torsional)
58 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
59 WEL_LOC= 0.373570 (multi-body 3-rd order)
60 WCORR4= 0.192120 (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= 1.403230 (turns, 3rd order)
65 WTURN4= 0.646730 (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 -6.90133843152500
74 HT 0.000000000000000E+000
75 PDB data will be read from file 1bdd_cut.pdb
77 Backbone and SC coordinates as read from the PDB
78 1 21 D -9.037 1.374 0.684 -9.037 1.374 0.684
79 2 13 GLN -6.150 3.311 -0.830 -8.216 4.218 1.115
80 3 13 GLN -6.983 3.138 -4.533 -9.723 2.679 -5.065
81 4 14 ASN -4.096 5.075 -6.047 -3.933 6.803 -4.537
82 5 9 ALA -1.909 4.093 -3.114 -2.122 4.131 -2.380
83 6 3 PHE -2.476 0.381 -3.593 -3.527 -2.101 -4.773
84 7 8 TYR -1.446 0.335 -7.222 -4.423 0.048 -8.652
85 8 15 GLU 1.576 2.289 -5.964 2.947 3.831 -5.825
86 9 4 ILE 2.937 0.312 -2.977 1.368 0.298 -1.018
87 10 5 LEU 3.001 -2.554 -5.476 1.340 -3.917 -4.666
88 11 17 HIS 6.042 -1.069 -7.149 4.378 -0.733 -9.129
89 12 5 LEU 8.542 0.060 -4.457 7.366 1.162 -2.148
90 13 20 PRO 11.663 -1.319 -6.298 11.482 -0.037 -6.947
91 14 14 ASN 13.843 -1.100 -3.184 14.654 1.278 -3.318
92 15 5 LEU 12.220 -3.773 -0.899 11.439 -1.599 -0.070
93 16 14 ASN 11.123 -7.357 -1.260 12.109 -7.893 0.858
94 17 15 GLU 7.496 -8.222 -1.648 6.626 -8.024 -4.188
95 18 15 GLU 7.436 -10.775 1.140 8.246 -11.649 3.198
96 19 13 GLN 7.289 -8.009 3.731 8.509 -6.842 6.287
97 20 18 ARG 5.626 -5.483 1.468 5.802 -4.425 -2.402
98 21 14 ASN 3.088 -7.920 0.088 2.246 -10.148 -0.891
99 22 10 GLY 2.553 -8.389 3.799 2.553 -8.389 3.799
100 23 3 PHE 0.908 -5.040 4.525 3.059 -3.226 3.181
101 24 4 ILE -1.183 -5.190 1.445 0.232 -4.826 -0.514
102 25 13 GLN -1.794 -8.845 2.026 -0.582 -11.489 3.226
103 26 12 SER -4.146 -7.304 4.498 -4.162 -6.923 5.664
104 27 5 LEU -5.396 -4.722 1.969 -5.088 -3.248 -0.574
105 28 19 LYS -6.884 -7.417 -0.262 -4.632 -7.956 -1.645
106 29 16 ASP -7.787 -9.895 2.475 -7.525 -11.243 3.820
107 30 16 ASP -9.182 -7.070 4.582 -9.526 -7.933 6.274
108 31 20 PRO -9.596 -3.784 2.647 -10.380 -4.704 1.851
109 32 12 SER -10.532 -2.044 5.900 -10.255 -2.680 6.911
110 33 13 GLN -7.350 -0.217 6.936 -7.334 -1.210 10.005
111 34 12 SER -5.527 -0.723 3.637 -6.265 -0.433 2.722
112 35 9 ALA -4.719 2.974 3.703 -5.245 3.510 3.853
113 36 14 ASN -2.954 2.862 7.042 -2.729 1.890 9.423
114 37 5 LEU -0.654 0.038 5.955 -2.438 -2.064 5.937
115 38 5 LEU 0.240 2.128 2.973 -0.779 4.547 1.649
116 39 9 ALA 1.709 4.648 5.372 1.341 4.958 5.971
117 40 15 GLU 3.775 1.896 6.960 3.359 1.167 9.039
118 41 9 ALA 5.165 0.952 3.545 4.756 0.777 2.925
119 42 19 LYS 6.358 4.302 2.250 4.614 4.476 0.569
120 43 19 LYS 8.072 4.365 5.616 6.971 4.867 8.311
121 44 5 LEU 9.756 0.995 5.128 8.946 -1.391 3.595
122 45 14 ASN 10.771 2.299 1.706 10.392 3.082 -0.667
123 46 16 ASP 12.013 5.820 2.403 10.666 7.199 2.349
124 47 9 ALA 14.328 4.186 4.917 14.091 3.787 5.529
125 48 21 D 15.570 7.707 5.614 15.570 7.707 5.614
126 nsup= 46 nstart_sup= 2
177 nsup= 46 nstart_sup= 2 nstart_seq= 2
178 NZ_START= 2 NZ_END= 47
180 Contact order: 0.319767441860465
181 Shifting contacts: 2 2
228 Geometry of the virtual chain.
229 Res d Theta Gamma Dsc Alpha Beta
230 D 1 0.000 0.000 0.000 0.000 0.000 0.000
231 GLN 2 3.800 0.000 0.000 2.240 83.877 137.285
232 GLN 3 3.800 101.476 0.000 2.240 155.120 -121.707
233 ASN 4 3.800 101.476 -180.000 1.684 82.734 -67.773
234 ALA 5 3.800 89.885 27.538 0.743 120.783 -69.451
235 PHE 6 3.800 94.000 55.552 2.299 118.022 -19.522
236 TYR 7 3.800 95.324 53.524 2.484 135.940 -141.564
237 GLU 8 3.800 83.843 48.717 2.254 148.452 -4.024
238 ILE 9 3.800 105.923 49.796 1.776 127.418 -97.070
239 LEU 10 3.800 83.256 54.279 1.939 146.604 169.792
240 HIS 11 3.800 90.477 74.743 2.113 132.470 -149.462
241 LEU 12 3.800 109.216 44.506 1.939 161.587 -163.766
242 PRO 13 3.800 94.965 137.220 1.345 97.711 -114.212
243 ASN 14 3.800 92.986 -164.275 1.684 143.427 -132.439
244 LEU 15 3.800 101.706 66.969 1.939 132.566 -140.953
245 ASN 16 3.800 136.255 48.739 1.684 116.830 -106.071
246 GLU 17 3.800 120.757 -103.050 2.254 147.419 -115.812
247 GLU 18 3.800 95.442 -128.124 2.254 113.970 -23.641
248 GLN 19 3.800 90.683 78.256 2.240 158.672 -40.055
249 ARG 20 3.800 95.479 26.917 3.020 115.434 -48.146
250 ASN 21 3.800 94.773 44.989 1.684 137.596 -36.070
251 GLY 22 3.800 79.427 52.688 0.000 0.000 0.000
252 PHE 23 3.800 98.019 70.706 2.299 97.742 -86.908
253 ILE 24 3.800 92.838 42.055 1.776 119.493 -91.487
254 GLN 25 3.800 90.149 40.581 2.240 138.086 -55.534
255 SER 26 3.800 78.670 77.674 1.150 148.569 -62.492
256 LEU 27 3.800 92.671 44.556 1.939 123.258 -35.348
257 LYS 28 3.800 92.143 64.160 2.541 114.825 -103.608
258 ASP 29 3.800 97.618 31.595 1.709 141.936 -31.396
259 ASP 30 3.800 90.104 44.188 1.709 159.160 170.142
260 PRO 31 3.800 113.440 12.176 1.345 107.106 -128.507
261 SER 32 3.800 89.257 -173.525 1.150 101.671 -68.133
262 GLN 33 3.800 104.245 101.098 2.240 131.979 -127.193
263 SER 34 3.800 95.773 11.523 1.150 99.585 -71.961
264 ALA 35 3.800 87.549 131.241 0.743 121.678 -72.755
265 ASN 36 3.800 94.944 57.485 1.684 125.435 -37.673
266 LEU 37 3.800 92.979 52.475 1.939 121.332 -109.635
267 LEU 38 3.800 87.569 52.620 1.939 114.841 -46.690
268 ALA 39 3.800 87.678 63.607 0.743 124.598 -72.408
269 GLU 40 3.800 89.638 52.500 2.254 161.981 -132.404
270 ALA 41 3.800 90.185 53.602 0.743 122.815 -67.567
271 LYS 42 3.800 101.689 51.099 2.541 132.089 -153.524
272 LYS 43 3.800 81.541 51.111 2.541 142.418 -76.175
273 LEU 44 3.800 94.122 53.199 1.939 111.893 -51.952
274 ASN 45 3.800 85.967 47.640 1.684 133.332 -31.438
275 ASP 46 3.800 103.898 45.050 1.709 143.683 -113.815
276 ALA 47 3.800 85.512 54.380 0.743 132.951 82.596
277 D 48 3.800 85.512 -180.000 0.000 0.000 0.000
280 ********************************************************************************
281 Processor 1: end reading molecular data.
282 ********************************************************************************
285 Energy minimization of multiple conformations calculation.
287 Conformations will be energy-minimized.
288 ********************************************************************************
290 CG processor 1 is finishing work.
291 Total wall clock time 3.62109375000000 sec