1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1aoy_eval.inp
5 Output file : 1aoy_eval.out_GB000
7 Sidechain potential file :
8 /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-
10 SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm
11 Electrostatic potential file :
12 /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm
13 Cumulant coefficient file :
14 /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
15 Torsional parameter file :
16 /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm
17 Double torsional parameter file :
18 /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm
19 SCCOR parameter file : /users/czarek/UNRES/GIT/unres/PARAM/sccor_pdb_shelly.dat
20 Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm
21 Bending parameter file :
22 /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm
23 Rotamer parameter file :
24 /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm
26 /users/czarek/UNRES/GIT/unres/PARAM/patterns.cart
27 --------------------------------------------------------------------------------
28 ********************************************************************************
29 United-residue force field calculation - parallel job.
30 ********************************************************************************
31 ### LAST MODIFIED 03/28/12 23:29 by czarek
32 ++++ Compile info ++++
34 compiled Fri Nov 9 14:19:03 2012
35 compiled by czarek@piasek3
37 OS release: 2.6.32-42-generic
38 OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012
40 INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
43 FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
44 FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
45 FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
46 FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
47 LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
50 object = unres.o arcos.o cartprint.o chainbuild...
51 GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
52 GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...
53 E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
54 E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
55 ++++ End of compile info ++++
57 Potential is GB , exponents are 6 12
59 Disulfide bridge parameters:
60 S-S bridge energy: -5.50
61 d0cm: 3.78 akcm: 15.10
62 akth: 11.00 akct: 12.00
63 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
64 MPI: node= 0 iseed(4)= 0 0 -46
66 ran_num 6.422640197456531E-013
72 Time limit (min): 960.0
74 Library routine used to diagonalize matrices.
76 Energy-term weights (unscaled):
78 WSCC= 1.352790 (SC-SC)
80 WELEC= 0.715340 (p-p electr)
81 WVDWPP= 0.113710 (p-p VDW)
82 WBOND= 1.000000 (stretching)
83 WANG= 1.138730 (bending)
84 WSCLOC= 0.162580 (SC local)
85 WTOR= 1.985990 (torsional)
86 WTORD= 1.570690 (double torsional)
87 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
88 WEL_LOC= 0.160360 (multi-body 3-rd order)
89 WCORR4= 0.428870 (multi-body 4th order)
90 WCORR5= 0.000000 (multi-body 5th order)
91 WCORR6= 0.000000 (multi-body 6th order)
92 WSCCOR= 0.000000 (back-scloc correlation)
93 WTURN3= 1.687220 (turns, 3rd order)
94 WTURN4= 0.662300 (turns, 4th order)
95 WTURN6= 0.000000 (turns, 6th order)
97 Hydrogen-bonding correlation between contact pairs of peptide groups
99 Scaling factor of 1,4 SC-p interactions: 0.400
100 General scaling factor of SC-p interactions: 1.000
102 Energy-term weights (scaled):
104 WSCC= 1.352790 (SC-SC)
105 WSCP= 1.593040 (SC-p)
106 WELEC= 0.715340 (p-p electr)
107 WVDWPP= 0.113710 (p-p VDW)
108 WBOND= 1.000000 (stretching)
109 WANG= 1.138730 (bending)
110 WSCLOC= 0.162580 (SC local)
111 WTOR= 1.985990 (torsional)
112 WTORD= 1.570690 (double torsional)
113 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
114 WEL_LOC= 0.160360 (multi-body 3-rd order)
115 WCORR4= 0.428870 (multi-body 4th order)
116 WCORR5= 0.000000 (multi-body 5th order)
117 WCORR6= 0.000000 (multi-body 6th order)
118 WSCCOR= 0.000000 (back-scloc correlatkion)
119 WTURN3= 1.687220 (turns, 3rd order)
120 WTURN4= 0.662300 (turns, 4th order)
121 WTURN6= 0.000000 (turns, 6th order)
122 Reference temperature for weights calculation: 300.000000000000
123 Parameters of the SS-bond potential:
124 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
125 11.0000000000000 AKCT 12.0000000000000
126 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
128 EBR -5.50000000000000 SS_DEPTH -7.39571661678271
129 HT 0.000000000000000E+000
130 PDB data will be read from file native.pdb
132 Backbone and SC coordinates as read from the PDB
133 1 21 D -16.309 1.688 -2.582 -16.309 1.688 -2.582
134 2 13 GLN -14.237 -0.233 0.024 -13.329 -2.478 -1.370
135 3 15 GLU -13.142 3.240 1.229 -15.062 5.248 0.948
136 4 15 GLU -11.070 1.319 3.835 -11.736 1.182 6.069
137 5 5 LEU -8.746 -0.695 1.565 -8.382 -2.246 0.216
138 6 6 VAL -7.565 2.726 0.297 -8.204 3.623 -0.690
139 7 19 LYS -6.781 4.350 3.703 -8.097 3.632 6.171
140 8 9 ALA -5.100 1.133 4.800 -5.457 0.459 4.842
141 9 3 PHE -3.074 0.840 1.534 -2.216 0.062 -1.209
142 10 19 LYS -1.718 4.432 1.598 -2.926 6.261 0.150
143 11 9 ALA -1.008 4.156 5.359 -1.530 4.006 5.894
144 12 5 LEU 0.932 0.838 5.078 -0.091 -0.942 5.176
145 13 5 LEU 3.201 2.333 2.390 2.359 2.035 0.462
146 14 19 LYS 3.722 5.651 4.228 2.011 8.138 3.572
147 15 15 GLU 4.889 3.695 7.339 3.014 2.255 8.839
148 16 15 GLU 7.952 2.536 5.280 9.227 5.009 4.955
149 17 19 LYS 8.107 -1.170 6.208 6.887 -3.146 8.081
150 18 3 PHE 6.988 -3.256 3.193 4.409 -3.311 4.506
151 19 12 SER 9.713 -4.027 0.642 10.555 -4.936 0.987
152 20 12 SER 7.481 -5.760 -1.956 7.823 -6.965 -1.668
153 21 13 GLN 3.881 -6.254 -3.192 3.908 -6.241 -6.014
154 22 10 GLY 3.381 -9.715 -1.630 3.381 -9.715 -1.630
155 23 15 GLU 4.541 -8.211 1.698 7.003 -7.296 2.662
156 24 4 ILE 1.687 -5.642 1.826 1.369 -3.998 0.782
157 25 6 VAL -0.672 -8.266 0.268 -0.625 -9.096 -0.962
158 26 9 ALA -0.311 -10.449 3.388 0.314 -10.853 3.556
159 27 9 ALA -0.285 -7.406 5.737 0.146 -6.785 5.638
160 28 5 LEU -3.787 -6.236 4.693 -3.728 -4.706 3.209
161 29 13 GLN -5.111 -9.810 5.218 -4.750 -11.659 3.241
162 30 15 GLU -4.063 -9.457 8.886 -1.800 -10.677 9.444
163 31 13 GLN -5.556 -5.922 9.050 -4.273 -3.666 8.295
164 32 10 GLY -9.043 -7.028 7.983 -9.043 -7.028 7.983
165 33 3 PHE -9.236 -7.443 4.186 -8.648 -4.530 4.349
166 34 16 ASP -10.085 -10.878 2.746 -10.576 -11.938 4.336
167 35 14 ASN -10.366 -9.355 -0.749 -11.669 -8.620 -2.061
168 36 4 ILE -6.666 -8.815 -1.521 -5.735 -7.527 -0.740
169 37 14 ASN -4.112 -10.531 -3.790 -5.331 -10.719 -5.404
170 38 13 GLN -0.839 -9.851 -5.697 1.438 -11.095 -6.768
171 39 12 SER -2.831 -8.353 -8.619 -3.400 -8.824 -9.661
172 40 19 LYS -4.847 -6.064 -6.268 -7.573 -6.010 -5.771
173 41 6 VAL -1.629 -4.811 -4.621 -0.876 -5.364 -3.479
174 42 12 SER 0.308 -4.380 -7.908 0.239 -5.402 -8.672
175 43 18 ARG -2.731 -2.580 -9.403 -6.011 -4.224 -10.572
176 44 2 MET -3.067 -0.279 -6.357 -4.807 -0.653 -4.435
177 45 5 LEU 0.702 0.517 -6.486 2.219 -0.659 -5.555
178 46 11 THR 0.427 1.623 -10.137 0.605 0.736 -11.300
179 47 19 LYS -3.011 3.276 -9.570 -5.552 3.837 -8.502
180 48 3 PHE -2.009 5.280 -6.459 -3.886 4.123 -4.435
181 49 10 GLY 1.542 5.816 -7.773 1.542 5.816 -7.773
182 50 9 ALA 3.792 4.575 -4.952 3.646 3.966 -4.515
183 51 6 VAL 7.622 4.751 -5.047 7.847 6.219 -5.021
184 52 18 ARG 10.428 2.424 -3.849 11.262 -0.883 -4.920
185 53 11 THR 12.904 4.377 -1.669 12.091 5.585 -1.446
186 54 18 ARG 15.633 3.865 0.946 18.657 5.665 0.476
187 55 14 ASN 14.264 4.252 4.509 13.957 2.420 5.346
188 56 9 ALA 16.059 5.178 7.773 15.732 5.188 8.463
189 57 19 LYS 18.245 2.019 7.568 17.066 1.010 9.995
190 58 2 MET 18.831 2.221 3.772 21.357 2.292 4.155
191 59 15 GLU 16.237 -0.535 3.103 15.774 -2.269 5.202
192 60 2 MET 14.551 -0.156 -0.310 15.668 0.539 -1.836
193 61 6 VAL 10.872 -0.175 0.734 10.898 -0.113 2.210
194 62 8 TYR 7.591 1.054 -0.763 6.627 -0.936 -3.346
195 63 1 CYS 6.468 4.552 0.283 7.523 5.455 0.202
196 64 5 LEU 4.018 7.228 -0.855 1.922 7.134 -0.884
197 65 20 PRO 5.035 10.521 -2.593 4.654 9.728 -3.703
198 66 9 ALA 2.971 13.760 -2.518 3.081 14.361 -2.973
199 67 21 D 3.988 17.053 -4.256 3.988 17.053 -4.256
200 nsup= 65 nstart_sup= 2
203 Geometry of the virtual chain.
204 Res d Theta Gamma Dsc Alpha Beta
205 D 1 0.000 0.000 0.000 0.000 0.000 0.000
206 GLN 2 3.844 0.000 0.000 2.794 134.341 -124.887
207 GLU 3 3.836 85.088 0.000 2.793 145.984 -119.712
208 GLU 4 3.844 85.088 -180.000 2.335 165.761 -119.383
209 LEU 5 3.822 100.862 61.029 2.087 150.012 -43.998
210 VAL 6 3.835 85.042 60.101 1.479 143.527 -76.712
211 LYS 7 3.854 98.415 51.719 2.887 102.244 -53.662
212 ALA 8 3.792 89.333 43.772 0.764 124.673 -73.856
213 PHE 9 3.855 93.002 47.600 2.977 145.839 -17.616
214 LYS 10 3.840 95.761 50.088 2.627 145.353 -103.968
215 ALA 11 3.837 90.825 42.865 0.763 126.329 -72.874
216 LEU 12 3.854 94.796 50.779 2.055 145.616 -102.635
217 LEU 13 3.822 90.765 52.347 2.125 135.062 -104.680
218 LYS 14 3.829 94.712 44.257 3.089 153.069 -110.877
219 GLU 15 3.856 89.364 54.034 2.800 143.083 -101.827
220 GLU 16 3.868 87.833 65.911 2.801 143.650 -140.617
221 LYS 17 3.824 101.146 -136.156 2.983 132.944 -50.123
222 PHE 18 3.833 108.949 108.066 2.895 142.643 176.338
223 SER 19 3.812 115.328 84.879 1.286 120.744 -81.597
224 SER 20 3.839 97.388 -174.849 1.285 122.149 -92.963
225 GLN 21 3.838 145.229 19.035 2.822 122.899 -94.618
226 GLY 22 3.830 96.167 -102.179 0.000 0.000 0.000
227 GLU 23 3.832 87.708 52.129 2.798 144.881 -71.230
228 ILE 24 3.842 93.813 60.495 1.974 129.903 -67.944
229 VAL 25 3.857 89.196 36.496 1.485 137.929 -68.865
230 ALA 26 3.825 90.061 64.876 0.763 127.392 -75.856
231 ALA 27 3.844 92.711 37.778 0.762 125.959 -73.533
232 LEU 28 3.837 93.953 60.852 2.133 144.428 -118.273
233 GLN 29 3.847 89.639 49.049 2.731 146.235 -107.818
234 GLU 30 3.831 87.187 61.120 2.631 145.032 -115.829
235 GLN 31 3.841 91.109 44.322 2.703 149.438 -92.025
236 GLY 32 3.811 94.394 56.746 0.000 0.000 0.000
237 PHE 33 3.824 110.834 -80.743 2.976 139.568 176.940
238 ASP 34 3.820 118.883 119.108 1.973 145.744 -151.055
239 ASN 35 3.823 90.156 171.891 1.990 165.457 -24.707
240 ILE 36 3.818 99.786 74.292 1.771 171.076 -2.676
241 ASN 37 3.823 134.742 106.179 2.032 111.842 -90.686
242 GLN 38 3.849 141.528 154.314 2.807 141.482 -55.701
243 SER 39 3.841 90.276 -83.188 1.277 149.270 -72.325
244 LYS 40 3.851 92.229 49.958 2.772 169.764 -115.140
245 VAL 41 3.826 90.983 50.412 1.475 143.767 -77.293
246 SER 42 3.840 95.311 43.548 1.278 110.306 -77.022
247 ARG 43 3.835 89.235 46.977 3.851 137.190 -80.014
248 MET 44 3.832 92.375 48.901 2.620 153.603 -103.522
249 LEU 45 3.854 90.668 48.245 2.134 148.604 -94.635
250 THR 46 3.825 91.224 54.604 1.473 139.687 -84.515
251 LYS 47 3.857 92.734 37.794 2.812 125.280 -22.637
252 PHE 48 3.834 96.336 49.291 2.993 139.267 -136.897
253 GLY 49 3.824 92.128 34.111 0.000 0.000 0.000
254 ALA 50 3.816 104.355 -126.423 0.764 149.390 -68.581
255 VAL 51 3.835 123.753 -177.197 1.486 150.382 -108.385
256 ARG 52 3.837 134.004 -142.309 3.575 169.545 -60.351
257 THR 53 3.834 109.931 -128.122 1.473 146.483 -104.053
258 ARG 54 3.814 141.590 160.792 3.550 137.298 -86.171
259 ASN 55 3.837 111.584 -96.038 2.038 109.666 -76.240
260 ALA 56 3.838 130.331 -155.911 0.764 128.684 -76.112
261 LYS 57 3.847 91.279 -62.702 2.881 133.320 -146.864
262 MET 58 3.846 95.511 40.432 2.556 121.009 -125.157
263 GLU 59 3.843 91.794 -102.279 2.762 170.731 -151.508
264 MET 60 3.826 112.439 150.822 2.015 160.522 122.577
265 VAL 61 3.824 100.366 -126.173 1.478 150.183 -98.626
266 TYR 62 3.810 136.018 157.820 3.400 163.623 129.853
267 CYS 63 3.820 116.166 -93.286 1.391 121.668 -77.637
268 LEU 64 3.802 138.758 163.693 2.098 167.831 30.516
269 PRO 65 3.860 124.430 -106.601 1.416 99.123 -107.923
270 ALA 66 3.841 124.679 -154.465 0.762 64.215 12.653
271 D 67 3.860 124.679 -180.000 0.000 0.000 0.000
340 Boundaries in phi angle sampling:
409 nsup= 65 nstart_sup= 2 nstart_seq= 2
410 NZ_START= 2 NZ_END= 66
412 Contact order: 0.253316749585406
413 Shifting contacts: 2 2
489 Geometry of the virtual chain.
490 Res d Theta Gamma Dsc Alpha Beta
491 D 1 0.000 0.000 0.000 0.000 0.000 0.000
492 GLN 2 3.800 0.000 0.000 2.240 134.341 -124.887
493 GLU 3 3.800 85.088 0.000 2.254 145.984 -119.712
494 GLU 4 3.800 85.088 -180.000 2.254 165.761 -119.383
495 LEU 5 3.800 100.862 61.029 1.939 150.012 -43.998
496 VAL 6 3.800 85.042 60.101 1.410 143.527 -76.712
497 LYS 7 3.800 98.415 51.719 2.541 102.244 -53.662
498 ALA 8 3.800 89.333 43.772 0.743 124.673 -73.856
499 PHE 9 3.800 93.002 47.600 2.299 145.839 -17.616
500 LYS 10 3.800 95.761 50.088 2.541 145.353 -103.968
501 ALA 11 3.800 90.825 42.865 0.743 126.329 -72.874
502 LEU 12 3.800 94.796 50.779 1.939 145.616 -102.635
503 LEU 13 3.800 90.765 52.347 1.939 135.062 -104.680
504 LYS 14 3.800 94.712 44.257 2.541 153.069 -110.877
505 GLU 15 3.800 89.364 54.034 2.254 143.083 -101.827
506 GLU 16 3.800 87.833 65.911 2.254 143.650 -140.617
507 LYS 17 3.800 101.146 -136.156 2.541 132.944 -50.123
508 PHE 18 3.800 108.949 108.066 2.299 142.643 176.338
509 SER 19 3.800 115.328 84.879 1.150 120.744 -81.597
510 SER 20 3.800 97.388 -174.849 1.150 122.149 -92.963
511 GLN 21 3.800 145.229 19.035 2.240 122.899 -94.618
512 GLY 22 3.800 96.167 -102.179 0.000 0.000 0.000
513 GLU 23 3.800 87.708 52.129 2.254 144.881 -71.230
514 ILE 24 3.800 93.813 60.495 1.776 129.903 -67.944
515 VAL 25 3.800 89.196 36.496 1.410 137.929 -68.865
516 ALA 26 3.800 90.061 64.876 0.743 127.392 -75.856
517 ALA 27 3.800 92.711 37.778 0.743 125.959 -73.533
518 LEU 28 3.800 93.953 60.852 1.939 144.428 -118.273
519 GLN 29 3.800 89.639 49.049 2.240 146.235 -107.818
520 GLU 30 3.800 87.187 61.120 2.254 145.032 -115.829
521 GLN 31 3.800 91.109 44.322 2.240 149.438 -92.025
522 GLY 32 3.800 94.394 56.746 0.000 0.000 0.000
523 PHE 33 3.800 110.834 -80.743 2.299 139.568 176.940
524 ASP 34 3.800 118.883 119.108 1.709 145.744 -151.055
525 ASN 35 3.800 90.156 171.891 1.684 165.457 -24.707
526 ILE 36 3.800 99.786 74.292 1.776 171.076 -2.676
527 ASN 37 3.800 134.742 106.179 1.684 111.842 -90.686
528 GLN 38 3.800 141.528 154.314 2.240 141.482 -55.701
529 SER 39 3.800 90.276 -83.188 1.150 149.270 -72.325
530 LYS 40 3.800 92.229 49.958 2.541 169.764 -115.140
531 VAL 41 3.800 90.983 50.412 1.410 143.767 -77.293
532 SER 42 3.800 95.311 43.548 1.150 110.306 -77.022
533 ARG 43 3.800 89.235 46.977 3.020 137.190 -80.014
534 MET 44 3.800 92.375 48.901 2.142 153.603 -103.522
535 LEU 45 3.800 90.668 48.245 1.939 148.604 -94.635
536 THR 46 3.800 91.224 54.604 1.393 139.687 -84.515
537 LYS 47 3.800 92.734 37.794 2.541 125.280 -22.637
538 PHE 48 3.800 96.336 49.291 2.299 139.267 -136.897
539 GLY 49 3.800 92.128 34.111 0.000 0.000 0.000
540 ALA 50 3.800 104.355 -126.423 0.743 149.390 -68.581
541 VAL 51 3.800 123.753 -177.197 1.410 150.382 -108.385
542 ARG 52 3.800 134.004 -142.309 3.020 169.545 -60.351
543 THR 53 3.800 109.931 -128.122 1.393 146.483 -104.053
544 ARG 54 3.800 141.590 160.792 3.020 137.298 -86.171
545 ASN 55 3.800 111.584 -96.038 1.684 109.666 -76.240
546 ALA 56 3.800 130.331 -155.911 0.743 128.684 -76.112
547 LYS 57 3.800 91.279 -62.702 2.541 133.320 -146.864
548 MET 58 3.800 95.511 40.432 2.142 121.009 -125.157
549 GLU 59 3.800 91.794 -102.279 2.254 170.731 -151.508
550 MET 60 3.800 112.439 150.822 2.142 160.522 122.577
551 VAL 61 3.800 100.366 -126.173 1.410 150.183 -98.626
552 TYR 62 3.800 136.018 157.820 2.484 163.623 129.853
553 CYS 63 3.800 116.166 -93.286 1.237 121.668 -77.637
554 LEU 64 3.800 138.758 163.693 1.939 167.831 30.516
555 PRO 65 3.800 124.430 -106.601 1.345 99.123 -107.923
556 ALA 66 3.800 124.679 -154.465 0.743 64.215 12.653
557 D 67 3.800 124.679 -180.000 0.000 0.000 0.000
560 ********************************************************************************
561 Processor 0: end reading molecular data.
562 ********************************************************************************
565 Energy minimization of multiple conformations calculation.
567 ********************************************************************************
572 Virtual-chain energies:
574 EVDW= -1.714345E+02 WEIGHT= 1.352790E+00 (SC-SC)
575 EVDW2= 1.940496E+02 WEIGHT= 1.593040E+00 (SC-p)
576 EES= -4.269439E+02 WEIGHT= 7.153400E-01 (p-p)
577 EVDWPP= -1.218426E+02 WEIGHT= 1.137100E-01 (p-p VDW)
578 ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching)
579 EBE= -1.139677E+02 WEIGHT= 1.138730E+00 (bending)
580 ESC= 1.086007E+02 WEIGHT= 1.625800E-01 (SC local)
581 ETORS= 7.419207E+01 WEIGHT= 1.985990E+00 (torsional)
582 ETORSD= 1.755388E+00 WEIGHT= 1.570690E+00 (double torsional)
583 EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
584 ECORR4= -3.313378E+02 WEIGHT= 4.288700E-01 (multi-body)
585 ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
586 ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
587 EELLO= -2.686664E+01 WEIGHT= 1.603600E-01 (electrostatic-local)
588 ETURN3= 9.366035E+01 WEIGHT= 1.687220E+00 (turns, 3rd order)
589 ETURN4= -6.391963E+00 WEIGHT= 6.623000E-01 (turns, 4th order)
590 ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
591 ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
592 EDIHC= 0.000000E+00 (dihedral angle constraints)
593 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
594 UCONST= 0.000000E+00 (Constraint energy)
595 ETOT= -1.966882E+02 (total)
596 RMS deviation from the reference structure: 9.675
597 % of native contacts: 40.278
598 % of nonnative contacts: 64.634
603 Virtual-chain energies:
605 EVDW= -1.493158E+02 WEIGHT= 1.352790E+00 (SC-SC)
606 EVDW2= 1.983670E+02 WEIGHT= 1.593040E+00 (SC-p)
607 EES= -4.302510E+02 WEIGHT= 7.153400E-01 (p-p)
608 EVDWPP= -1.260843E+02 WEIGHT= 1.137100E-01 (p-p VDW)
609 ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching)
610 EBE= -1.157731E+02 WEIGHT= 1.138730E+00 (bending)
611 ESC= 9.296781E+01 WEIGHT= 1.625800E-01 (SC local)
612 ETORS= 7.031734E+01 WEIGHT= 1.985990E+00 (torsional)
613 ETORSD= 1.823315E+00 WEIGHT= 1.570690E+00 (double torsional)
614 EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
615 ECORR4= -3.346633E+02 WEIGHT= 4.288700E-01 (multi-body)
616 ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
617 ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
618 EELLO= -1.904348E+01 WEIGHT= 1.603600E-01 (electrostatic-local)
619 ETURN3= 9.020244E+01 WEIGHT= 1.687220E+00 (turns, 3rd order)
620 ETURN4= -5.002635E+00 WEIGHT= 6.623000E-01 (turns, 4th order)
621 ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
622 ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
623 EDIHC= 0.000000E+00 (dihedral angle constraints)
624 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
625 UCONST= 0.000000E+00 (Constraint energy)
626 ETOT= -1.800081E+02 (total)
627 RMS deviation from the reference structure: 6.562
628 % of native contacts: 38.889
629 % of nonnative contacts: 62.667
634 Virtual-chain energies:
636 EVDW= -1.707402E+02 WEIGHT= 1.352790E+00 (SC-SC)
637 EVDW2= 1.931157E+02 WEIGHT= 1.593040E+00 (SC-p)
638 EES= -4.222180E+02 WEIGHT= 7.153400E-01 (p-p)
639 EVDWPP= -1.275709E+02 WEIGHT= 1.137100E-01 (p-p VDW)
640 ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching)
641 EBE= -1.161719E+02 WEIGHT= 1.138730E+00 (bending)
642 ESC= 9.745799E+01 WEIGHT= 1.625800E-01 (SC local)
643 ETORS= 7.131355E+01 WEIGHT= 1.985990E+00 (torsional)
644 ETORSD= 2.037032E+00 WEIGHT= 1.570690E+00 (double torsional)
645 EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
646 ECORR4= -3.285407E+02 WEIGHT= 4.288700E-01 (multi-body)
647 ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
648 ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
649 EELLO= -2.040810E+01 WEIGHT= 1.603600E-01 (electrostatic-local)
650 ETURN3= 9.077850E+01 WEIGHT= 1.687220E+00 (turns, 3rd order)
651 ETURN4= -4.236616E+00 WEIGHT= 6.623000E-01 (turns, 4th order)
652 ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
653 ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
654 EDIHC= 0.000000E+00 (dihedral angle constraints)
655 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
656 UCONST= 0.000000E+00 (Constraint energy)
657 ETOT= -2.053028E+02 (total)
658 RMS deviation from the reference structure: 10.007
659 % of native contacts: 38.889
660 % of nonnative contacts: 65.000
665 Virtual-chain energies:
667 EVDW= -1.514455E+02 WEIGHT= 1.352790E+00 (SC-SC)
668 EVDW2= 1.868166E+02 WEIGHT= 1.593040E+00 (SC-p)
669 EES= -4.042560E+02 WEIGHT= 7.153400E-01 (p-p)
670 EVDWPP= -1.192392E+02 WEIGHT= 1.137100E-01 (p-p VDW)
671 ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching)
672 EBE= -1.082114E+02 WEIGHT= 1.138730E+00 (bending)
673 ESC= 8.943898E+01 WEIGHT= 1.625800E-01 (SC local)
674 ETORS= 6.695859E+01 WEIGHT= 1.985990E+00 (torsional)
675 ETORSD= 2.777423E+00 WEIGHT= 1.570690E+00 (double torsional)
676 EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
677 ECORR4= -3.164417E+02 WEIGHT= 4.288700E-01 (multi-body)
678 ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
679 ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
680 EELLO= -1.536936E+01 WEIGHT= 1.603600E-01 (electrostatic-local)
681 ETURN3= 8.732542E+01 WEIGHT= 1.687220E+00 (turns, 3rd order)
682 ETURN4= -3.763768E+00 WEIGHT= 6.623000E-01 (turns, 4th order)
683 ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
684 ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
685 EDIHC= 0.000000E+00 (dihedral angle constraints)
686 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
687 UCONST= 0.000000E+00 (Constraint energy)
688 ETOT= -1.746803E+02 (total)
689 RMS deviation from the reference structure: 3.802
690 % of native contacts: 43.056
691 % of nonnative contacts: 58.667
696 Virtual-chain energies:
698 EVDW= -1.666488E+02 WEIGHT= 1.352790E+00 (SC-SC)
699 EVDW2= 1.875893E+02 WEIGHT= 1.593040E+00 (SC-p)
700 EES= -4.080298E+02 WEIGHT= 7.153400E-01 (p-p)
701 EVDWPP= -1.297724E+02 WEIGHT= 1.137100E-01 (p-p VDW)
702 ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching)
703 EBE= -1.137790E+02 WEIGHT= 1.138730E+00 (bending)
704 ESC= 1.033169E+02 WEIGHT= 1.625800E-01 (SC local)
705 ETORS= 7.246787E+01 WEIGHT= 1.985990E+00 (torsional)
706 ETORSD= 1.602303E+00 WEIGHT= 1.570690E+00 (double torsional)
707 EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
708 ECORR4= -3.178305E+02 WEIGHT= 4.288700E-01 (multi-body)
709 ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
710 ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
711 EELLO= -1.929735E+01 WEIGHT= 1.603600E-01 (electrostatic-local)
712 ETURN3= 8.891542E+01 WEIGHT= 1.687220E+00 (turns, 3rd order)
713 ETURN4= -2.612613E+00 WEIGHT= 6.623000E-01 (turns, 4th order)
714 ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
715 ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
716 EDIHC= 0.000000E+00 (dihedral angle constraints)
717 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
718 UCONST= 0.000000E+00 (Constraint energy)
719 ETOT= -1.906821E+02 (total)
720 RMS deviation from the reference structure: 6.427
721 % of native contacts: 43.056
722 % of nonnative contacts: 60.256
727 Virtual-chain energies:
729 EVDW= -1.546360E+02 WEIGHT= 1.352790E+00 (SC-SC)
730 EVDW2= 1.857241E+02 WEIGHT= 1.593040E+00 (SC-p)
731 EES= -4.101837E+02 WEIGHT= 7.153400E-01 (p-p)
732 EVDWPP= -1.183912E+02 WEIGHT= 1.137100E-01 (p-p VDW)
733 ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching)
734 EBE= -1.123219E+02 WEIGHT= 1.138730E+00 (bending)
735 ESC= 1.085884E+02 WEIGHT= 1.625800E-01 (SC local)
736 ETORS= 7.236001E+01 WEIGHT= 1.985990E+00 (torsional)
737 ETORSD= 2.444314E+00 WEIGHT= 1.570690E+00 (double torsional)
738 EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
739 ECORR4= -3.197826E+02 WEIGHT= 4.288700E-01 (multi-body)
740 ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
741 ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
742 EELLO= -1.579700E+01 WEIGHT= 1.603600E-01 (electrostatic-local)
743 ETURN3= 9.110854E+01 WEIGHT= 1.687220E+00 (turns, 3rd order)
744 ETURN4= -1.739272E+00 WEIGHT= 6.623000E-01 (turns, 4th order)
745 ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
746 ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
747 EDIHC= 0.000000E+00 (dihedral angle constraints)
748 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
749 UCONST= 0.000000E+00 (Constraint energy)
750 ETOT= -1.700218E+02 (total)
751 RMS deviation from the reference structure: 9.167
752 % of native contacts: 44.444
753 % of nonnative contacts: 52.941
758 Virtual-chain energies:
760 EVDW= -1.698171E+02 WEIGHT= 1.352790E+00 (SC-SC)
761 EVDW2= 1.928529E+02 WEIGHT= 1.593040E+00 (SC-p)
762 EES= -4.200983E+02 WEIGHT= 7.153400E-01 (p-p)
763 EVDWPP= -1.305715E+02 WEIGHT= 1.137100E-01 (p-p VDW)
764 ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching)
765 EBE= -1.176127E+02 WEIGHT= 1.138730E+00 (bending)
766 ESC= 9.744866E+01 WEIGHT= 1.625800E-01 (SC local)
767 ETORS= 7.119174E+01 WEIGHT= 1.985990E+00 (torsional)
768 ETORSD= 1.960972E+00 WEIGHT= 1.570690E+00 (double torsional)
769 EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
770 ECORR4= -3.266852E+02 WEIGHT= 4.288700E-01 (multi-body)
771 ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
772 ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
773 EELLO= -2.020486E+01 WEIGHT= 1.603600E-01 (electrostatic-local)
774 ETURN3= 9.050305E+01 WEIGHT= 1.687220E+00 (turns, 3rd order)
775 ETURN4= -4.341460E+00 WEIGHT= 6.623000E-01 (turns, 4th order)
776 ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
777 ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
778 EDIHC= 0.000000E+00 (dihedral angle constraints)
779 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
780 UCONST= 0.000000E+00 (Constraint energy)
781 ETOT= -2.050070E+02 (total)
782 RMS deviation from the reference structure: 10.057
783 % of native contacts: 38.889
784 % of nonnative contacts: 64.557
789 Virtual-chain energies:
791 EVDW= -1.632988E+02 WEIGHT= 1.352790E+00 (SC-SC)
792 EVDW2= 1.891574E+02 WEIGHT= 1.593040E+00 (SC-p)
793 EES= -4.212036E+02 WEIGHT= 7.153400E-01 (p-p)
794 EVDWPP= -1.209150E+02 WEIGHT= 1.137100E-01 (p-p VDW)
795 ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching)
796 EBE= -1.171588E+02 WEIGHT= 1.138730E+00 (bending)
797 ESC= 1.120485E+02 WEIGHT= 1.625800E-01 (SC local)
798 ETORS= 7.143479E+01 WEIGHT= 1.985990E+00 (torsional)
799 ETORSD= 2.221238E+00 WEIGHT= 1.570690E+00 (double torsional)
800 EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
801 ECORR4= -3.284617E+02 WEIGHT= 4.288700E-01 (multi-body)
802 ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
803 ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
804 EELLO= -1.839208E+01 WEIGHT= 1.603600E-01 (electrostatic-local)
805 ETURN3= 9.195248E+01 WEIGHT= 1.687220E+00 (turns, 3rd order)
806 ETURN4= -3.895892E+00 WEIGHT= 6.623000E-01 (turns, 4th order)
807 ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
808 ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
809 EDIHC= 0.000000E+00 (dihedral angle constraints)
810 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
811 UCONST= 0.000000E+00 (Constraint energy)
812 ETOT= -1.957174E+02 (total)
813 RMS deviation from the reference structure: 10.345
814 % of native contacts: 41.667
815 % of nonnative contacts: 59.459
820 Virtual-chain energies:
822 EVDW= -1.842649E+02 WEIGHT= 1.352790E+00 (SC-SC)
823 EVDW2= 1.946521E+02 WEIGHT= 1.593040E+00 (SC-p)
824 EES= -4.147549E+02 WEIGHT= 7.153400E-01 (p-p)
825 EVDWPP= -1.357181E+02 WEIGHT= 1.137100E-01 (p-p VDW)
826 ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching)
827 EBE= -1.103618E+02 WEIGHT= 1.138730E+00 (bending)
828 ESC= 1.246110E+02 WEIGHT= 1.625800E-01 (SC local)
829 ETORS= 7.078721E+01 WEIGHT= 1.985990E+00 (torsional)
830 ETORSD= 3.072519E+00 WEIGHT= 1.570690E+00 (double torsional)
831 EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
832 ECORR4= -3.218692E+02 WEIGHT= 4.288700E-01 (multi-body)
833 ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
834 ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
835 EELLO= -2.137440E+01 WEIGHT= 1.603600E-01 (electrostatic-local)
836 ETURN3= 8.972895E+01 WEIGHT= 1.687220E+00 (turns, 3rd order)
837 ETURN4= -2.513519E+00 WEIGHT= 6.623000E-01 (turns, 4th order)
838 ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
839 ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
840 EDIHC= 0.000000E+00 (dihedral angle constraints)
841 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
842 UCONST= 0.000000E+00 (Constraint energy)
843 ETOT= -2.030506E+02 (total)
844 RMS deviation from the reference structure: 2.958
845 % of native contacts: 68.056
846 % of nonnative contacts: 45.556
851 Virtual-chain energies:
853 EVDW= -1.575336E+02 WEIGHT= 1.352790E+00 (SC-SC)
854 EVDW2= 1.994407E+02 WEIGHT= 1.593040E+00 (SC-p)
855 EES= -4.272258E+02 WEIGHT= 7.153400E-01 (p-p)
856 EVDWPP= -1.202874E+02 WEIGHT= 1.137100E-01 (p-p VDW)
857 ESTR= 0.000000E+00 WEIGHT= 1.000000E+00 (stretching)
858 EBE= -1.168812E+02 WEIGHT= 1.138730E+00 (bending)
859 ESC= 9.417925E+01 WEIGHT= 1.625800E-01 (SC local)
860 ETORS= 7.269643E+01 WEIGHT= 1.985990E+00 (torsional)
861 ETORSD= 8.875898E-01 WEIGHT= 1.570690E+00 (double torsional)
862 EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
863 ECORR4= -3.320767E+02 WEIGHT= 4.288700E-01 (multi-body)
864 ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
865 ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
866 EELLO= -2.331664E+01 WEIGHT= 1.603600E-01 (electrostatic-local)
867 ETURN3= 9.195830E+01 WEIGHT= 1.687220E+00 (turns, 3rd order)
868 ETURN4= -1.299273E+00 WEIGHT= 6.623000E-01 (turns, 4th order)
869 ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
870 ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
871 EDIHC= 0.000000E+00 (dihedral angle constraints)
872 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
873 UCONST= 0.000000E+00 (Constraint energy)
874 ETOT= -1.785618E+02 (total)
875 RMS deviation from the reference structure: 8.792
876 % of native contacts: 45.833
877 % of nonnative contacts: 56.000
879 CG processor 0 is finishing work.
880 Total wall clock time 5.37109375000000 sec