1 --------------------------------------------------------------------------------
3 --------------------------------------------------------------------------------
4 Input file : 1L2Y_min-fulloutput.inp
5 Output file : 1L2Y_min-fulloutput.out_GB
7 Sidechain potential file :
8 /users/adam/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
9 SCp potential file : /users/adam/unres/PARAM/scp.parm
10 Electrostatic potential file : /users/adam/unres/PARAM/electr_631Gdp.parm
11 Cumulant coefficient file :
12 /users/adam/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
13 Torsional parameter file : /users/adam/unres/PARAM/torsion_631Gdp.parm
14 Double torsional parameter file :
15 /users/adam/unres/PARAM/torsion_double_631Gdp.parm
16 SCCOR parameter file : /users/adam/unres/PARAM/rotcorr_AM1.parm
17 Bond & inertia constant file : /users/adam/unres/PARAM/bond.parm
18 Bending parameter file : /users/adam/unres/PARAM/thetaml.5parm
19 Rotamer parameter file : /users/adam/unres/PARAM/scgauss.parm
20 Threading database : /users/adam/unres/PARAM/patterns.cart
21 --------------------------------------------------------------------------------
22 ********************************************************************************
23 United-residue force field calculation - serial job.
24 ********************************************************************************
25 ### LAST MODIFIED 11/03/09 1:19PM by czarek
26 ++++ Compile info ++++
27 Version MINI energy and minimization only
29 Potential is GB , exponents are 6 12
31 Disulfide bridge parameters:
32 S-S bridge energy: -5.50
33 d0cm: 3.78 akcm: 15.10
34 akth: 11.00 akct: 12.00
35 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
41 Time limit (min): 960.0
43 Library routine used to diagonalize matrices.
45 ********************************************************************************
46 Options in energy minimization:
47 ********************************************************************************
48 MaxMin: 2000 MaxFun: 5000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04
50 Energy-term weights (unscaled):
52 WSCC= 1.352790 (SC-SC)
54 WELEC= 0.715340 (p-p electr)
55 WVDWPP= 0.113710 (p-p VDW)
56 WBOND= 1.000000 (stretching)
57 WANG= 1.138730 (bending)
58 WSCLOC= 0.162580 (SC local)
59 WTOR= 1.985990 (torsional)
60 WTORD= 1.570690 (double torsional)
61 WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
62 WEL_LOC= 0.160360 (multi-body 3-rd order)
63 WCORR4= 0.428870 (multi-body 4th order)
64 WCORR5= 0.000000 (multi-body 5th order)
65 WCORR6= 0.000000 (multi-body 6th order)
66 WSCCOR= 0.000000 (back-scloc correlation)
67 WTURN3= 1.687220 (turns, 3rd order)
68 WTURN4= 0.662300 (turns, 4th order)
69 WTURN6= 0.000000 (turns, 6th order)
71 Hydrogen-bonding correlation between contact pairs of peptide groups
73 Scaling factor of 1,4 SC-p interactions: 0.400
74 General scaling factor of SC-p interactions: 1.000
76 Energy-term weights (scaled):
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 correlatkion)
93 WTURN3= 1.687220 (turns, 3rd order)
94 WTURN4= 0.662300 (turns, 4th order)
95 WTURN6= 0.000000 (turns, 6th order)
96 Reference temperature for weights calculation: 300.000000000000
97 Parameters of the SS-bond potential:
98 D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
99 11.0000000000000 AKCT 12.0000000000000
100 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
102 EBR -5.50000000000000
103 PDB data will be read from file 1L2Y.pdb
105 Backbone and SC coordinates as read from the PDB
106 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
107 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
108 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
109 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
110 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
111 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
112 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
113 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
114 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
115 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
116 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
117 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
118 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
119 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
120 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
121 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
122 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
123 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
124 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
125 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
126 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
127 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
128 nsup= 20 nstart_sup= 2
152 Boundaries in phi angle sampling:
176 nsup= 20 nstart_sup= 2 nstart_seq= 2
177 NZ_START= 2 NZ_END= 21
179 Contact order: 0.000000000000000E+000
180 Shifting contacts: 2 2
181 Initial geometry will be read in.
183 Geometry of the virtual chain.
184 Res d Theta Gamma Dsc Alpha Beta
185 D 1 0.000 0.000 0.000 0.000 0.000 0.000
186 ASN 2 3.800 0.000 0.000 1.684 102.356 -82.317
187 LEU 3 3.800 104.929 0.000 1.939 120.092 -56.685
188 TYR 4 3.800 87.695 -100.430 2.484 152.364 85.090
189 ILE 5 3.800 81.904 72.426 1.776 134.976 -88.666
190 GLN 6 3.800 82.466 66.026 2.240 122.343 -140.945
191 TRP 7 3.800 84.466 51.434 2.605 152.178 38.024
192 LEU 8 3.800 83.945 53.508 1.939 159.052 179.471
193 LYS 9 3.800 85.396 60.569 2.541 100.558 -73.090
194 ASP 10 3.800 91.449 44.177 1.709 139.961 -144.797
195 GLY 11 3.800 94.602 67.604 0.000 0.000 0.000
196 GLY 12 3.800 101.862 -72.814 0.000 0.000 0.000
197 PRO 13 3.800 119.363 -61.916 1.345 117.453 -133.163
198 SER 14 3.800 94.363 -75.894 1.150 137.025 -106.659
199 SER 15 3.800 96.264 67.358 1.150 146.290 -130.305
200 GLY 16 3.800 138.119 129.701 0.000 0.000 0.000
201 ARG 17 3.800 96.299 -95.571 3.020 93.901 -102.747
202 PRO 18 3.800 129.702 63.972 1.345 101.025 -111.641
203 PRO 19 3.800 109.445 -74.504 1.345 113.043 -122.044
204 PRO 20 3.800 106.349 -122.306 1.345 93.778 -102.374
205 SER 21 3.800 106.042 -134.605 1.150 153.835 -143.303
206 D 22 3.800 108.718 92.113 0.000 0.000 0.000
207 Energy evaluation or minimization calculation.
209 Conformations will be energy-minimized.
210 ********************************************************************************
212 Time for energy evaluation 0.000000000000000E+000
214 Virtual-chain energies:
216 EVDW= -4.954316E+01 WEIGHT= 1.352790D+00 (SC-SC)
217 EVDW2= 5.228224E+01 WEIGHT= 1.593040D+00 (SC-p)
218 EES= -1.132072E+02 WEIGHT= 7.153400D-01 (p-p)
219 EVDWPP= 2.375178E+01 WEIGHT= 1.137100D-01 (p-p VDW)
220 ESTR= 6.779273E-27 WEIGHT= 1.000000D+00 (stretching)
221 EBE= -1.651995E+01 WEIGHT= 1.138730D+00 (bending)
222 ESC= 7.185904E+01 WEIGHT= 1.625800D-01 (SC local)
223 ETORS= 8.243370E+00 WEIGHT= 1.985990D+00 (torsional)
224 ETORSD= 2.390466E+00 WEIGHT= 1.570690D+00 (double torsional)
225 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
226 ECORR4= -8.338619E+01 WEIGHT= 4.288700D-01 (multi-body)
227 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
228 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
229 EELLO= -5.753258E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
230 ETURN3= 1.901845E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
231 ETURN4= -7.304754E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
232 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
233 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
234 EDIHC= 0.000000E+00 (dihedral angle constraints)
235 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
236 UCONST= 0.000000E+00 (Constraint energy)
237 ETOT= -5.845169E+01 (total)
239 nondefault values....
241 rdfcmx.... v(25) = 0.2000000D+01
242 afctol.... v(31) = 0.1000000D-01
243 rfctol.... v(32) = 0.1000000D-03
244 xftol..... v(34) = 0.1387779D-16
245 lmax0..... v(35) = 0.1000000D+00
249 1 -0.175284D+01 0.100D+00
250 2 0.126408D+01 0.100D+00
251 3 0.115238D+01 0.100D+00
252 4 0.897687D+00 0.100D+00
253 5 0.933896D+00 0.100D+00
254 6 0.105712D+01 0.100D+00
255 7 0.771027D+00 0.100D+00
256 8 0.117991D+01 0.100D+00
257 9 -0.127084D+01 0.100D+00
258 10 -0.108063D+01 0.100D+00
259 11 -0.132460D+01 0.100D+00
260 12 0.117562D+01 0.100D+00
261 13 0.226371D+01 0.100D+00
262 14 -0.166803D+01 0.100D+00
263 15 0.111652D+01 0.100D+00
264 16 -0.130035D+01 0.100D+00
265 17 -0.213464D+01 0.100D+00
266 18 -0.234930D+01 0.100D+00
267 19 0.160768D+01 0.100D+00
268 20 0.183135D+01 0.100D+00
269 21 0.153057D+01 0.100D+00
270 22 0.142949D+01 0.100D+00
271 23 0.143931D+01 0.100D+00
272 24 0.147421D+01 0.100D+00
273 25 0.146511D+01 0.100D+00
274 26 0.149044D+01 0.100D+00
275 27 0.159609D+01 0.100D+00
276 28 0.165111D+01 0.100D+00
277 29 0.177782D+01 0.100D+00
278 30 0.208328D+01 0.100D+00
279 31 0.164694D+01 0.100D+00
280 32 0.168013D+01 0.100D+00
281 33 0.241062D+01 0.100D+00
282 34 0.168074D+01 0.100D+00
283 35 0.226373D+01 0.100D+00
284 36 0.191017D+01 0.100D+00
285 37 0.185613D+01 0.100D+00
286 38 0.185078D+01 0.100D+00
287 39 0.189749D+01 0.100D+00
288 40 0.178645D+01 0.100D+00
289 41 0.209600D+01 0.100D+00
290 42 0.265925D+01 0.100D+00
291 43 0.235577D+01 0.100D+00
292 44 0.213528D+01 0.100D+00
293 45 0.265601D+01 0.100D+00
294 46 0.277598D+01 0.100D+00
295 47 0.175507D+01 0.100D+00
296 48 0.244278D+01 0.100D+00
297 49 0.204993D+01 0.100D+00
298 50 0.239154D+01 0.100D+00
299 51 0.255324D+01 0.100D+00
300 52 0.163889D+01 0.100D+00
301 53 0.176322D+01 0.100D+00
302 54 0.197298D+01 0.100D+00
303 55 0.163673D+01 0.100D+00
304 56 0.268493D+01 0.100D+00
305 57 -0.143670D+01 0.100D+00
306 58 -0.989347D+00 0.100D+00
307 59 0.148510D+01 0.100D+00
308 60 -0.154752D+01 0.100D+00
309 61 -0.245996D+01 0.100D+00
310 62 0.663644D+00 0.100D+00
311 63 0.313235D+01 0.100D+00
312 64 -0.127567D+01 0.100D+00
313 65 -0.252718D+01 0.100D+00
314 66 -0.232414D+01 0.100D+00
315 67 -0.186156D+01 0.100D+00
316 68 -0.227426D+01 0.100D+00
317 69 -0.179327D+01 0.100D+00
318 70 -0.194851D+01 0.100D+00
319 71 -0.213008D+01 0.100D+00
320 72 -0.178676D+01 0.100D+00
321 73 -0.250111D+01 0.100D+00
323 it nf f reldf preldf reldx stppar d*step npreldf
326 2 4 -0.612D+02 0.11D-01 0.18D+00 0.6D-02 0.2D+01 0.1D-01 0.26D+05
327 4 6 -0.649D+02 0.45D-01 0.49D-01 0.3D-02 0.2D+01 0.5D-02 0.34D+04
328 6 9 -0.659D+02 0.62D-02 0.71D-02 0.9D-03 0.2D+01 0.1D-02 0.15D+04
329 8 11 -0.671D+02 0.13D-01 0.14D-01 0.2D-02 0.2D+01 0.3D-02 0.95D+03
330 10 13 -0.688D+02 0.13D-01 0.13D-01 0.3D-02 0.2D+01 0.3D-02 0.14D+04
331 12 16 -0.707D+02 0.33D-02 0.62D-02 0.8D-03 0.2D+01 0.1D-02 0.14D+04
332 14 18 -0.713D+02 0.42D-02 0.44D-02 0.1D-02 0.2D+01 0.1D-02 0.91D+03
333 16 20 -0.727D+02 0.12D-01 0.16D-01 0.4D-02 0.2D+01 0.5D-02 0.42D+03
334 18 22 -0.741D+02 0.84D-02 0.15D-01 0.4D-02 0.2D+01 0.5D-02 0.28D+03
335 20 25 -0.744D+02 0.12D-02 0.89D-02 0.1D-02 0.2D+01 0.2D-02 0.21D+03
336 22 27 -0.751D+02 0.39D-02 0.56D-02 0.1D-02 0.2D+01 0.2D-02 0.17D+03
337 24 30 -0.752D+02 0.46D-03 0.11D-02 0.4D-03 0.2D+01 0.6D-03 0.15D+03
338 26 32 -0.753D+02 0.98D-03 0.11D-02 0.4D-03 0.2D+01 0.6D-03 0.12D+03
339 28 36 -0.762D+02 0.62D-02 0.92D-02 0.2D-02 0.2D+01 0.5D-02 0.25D+03
340 30 38 -0.767D+02 0.20D-02 0.12D-01 0.2D-02 0.2D+01 0.5D-02 0.11D+03
341 32 40 -0.774D+02 0.70D-02 0.19D-01 0.3D-02 0.2D+01 0.5D-02 0.20D+03
342 34 42 -0.778D+02 0.12D-02 0.11D-01 0.2D-02 0.2D+01 0.5D-02 0.74D+02
343 36 44 -0.785D+02 0.55D-02 0.17D-01 0.3D-02 0.2D+01 0.5D-02 0.89D+02
344 38 47 -0.791D+02 0.62D-03 0.15D-02 0.3D-03 0.2D+03 0.5D-03 0.66D+02
345 40 49 -0.792D+02 0.71D-03 0.74D-03 0.3D-03 0.2D+01 0.5D-03 0.53D+02
346 42 53 -0.797D+02 0.53D-02 0.69D-02 0.5D-02 0.2D+01 0.8D-02 0.38D+02
347 44 55 -0.803D+02 0.30D-02 0.10D-01 0.5D-02 0.2D+01 0.8D-02 0.83D+02
348 46 58 -0.807D+02 0.45D-02 0.47D-02 0.9D-03 0.2D+01 0.2D-02 0.28D+02
349 48 60 -0.809D+02 0.15D-02 0.27D-02 0.1D-02 0.2D+01 0.2D-02 0.13D+02
350 50 62 -0.810D+02 0.77D-03 0.93D-03 0.1D-02 0.2D+01 0.2D-02 0.12D+02
351 52 64 -0.812D+02 0.12D-02 0.20D-02 0.2D-02 0.2D+01 0.3D-02 0.10D+02
352 54 66 -0.814D+02 0.20D-02 0.29D-02 0.2D-02 0.2D+01 0.3D-02 0.19D+02
353 56 68 -0.815D+02 0.11D-02 0.20D-02 0.1D-02 0.2D+01 0.2D-02 0.87D+01
354 58 70 -0.817D+02 0.66D-03 0.10D-02 0.1D-02 0.2D+01 0.2D-02 0.62D+01
355 60 75 -0.818D+02 0.20D-03 0.34D-03 0.2D-03 0.5D+01 0.3D-03 0.66D+01
356 62 77 -0.818D+02 0.32D-03 0.35D-03 0.3D-03 0.2D+01 0.5D-03 0.81D+01
357 64 79 -0.819D+02 0.62D-03 0.87D-03 0.1D-02 0.2D+01 0.2D-02 0.30D+01
358 66 81 -0.819D+02 0.51D-04 0.92D-03 0.2D-02 0.2D+01 0.2D-02 0.44D+01
359 68 83 -0.820D+02 0.67D-03 0.77D-03 0.5D-03 0.2D+01 0.1D-02 0.58D+01
360 70 85 -0.821D+02 0.17D-03 0.78D-03 0.7D-03 0.2D+01 0.1D-02 0.47D+01
361 72 89 -0.822D+02 0.85D-03 0.12D-02 0.3D-02 0.2D+01 0.4D-02 0.37D+01
362 74 91 -0.823D+02 0.10D-02 0.23D-02 0.3D-02 0.2D+01 0.4D-02 0.14D+02
363 76 93 -0.825D+02 0.95D-03 0.16D-02 0.3D-02 0.2D+01 0.4D-02 0.45D+01
364 78 95 -0.825D+02 0.27D-03 0.16D-02 0.2D-02 0.2D+01 0.2D-02 0.56D+01
365 80 97 -0.826D+02 0.49D-03 0.61D-03 0.2D-02 0.2D+01 0.2D-02 0.34D+01
366 82 99 -0.827D+02 0.35D-03 0.54D-03 0.2D-02 0.2D+01 0.2D-02 0.29D+01
367 84 101 -0.827D+02 0.39D-03 0.42D-03 0.2D-02 0.2D+01 0.2D-02 0.23D+01
368 86 103 -0.828D+02 0.65D-03 0.82D-03 0.6D-02 0.2D+01 0.4D-02 0.28D+01
369 88 105 -0.829D+02 0.47D-03 0.95D-03 0.6D-02 0.2D+01 0.4D-02 0.36D+01
370 90 107 -0.830D+02 0.54D-03 0.89D-03 0.5D-02 0.2D+01 0.4D-02 0.16D+01
371 92 111 -0.830D+02 0.15D-03 0.18D-03 0.1D-03 0.2D+01 0.2D-03 0.16D+01
372 94 113 -0.830D+02 0.67D-04 0.75D-04 0.3D-03 0.2D+01 0.3D-03 0.12D+01
373 96 115 -0.830D+02 0.14D-03 0.17D-03 0.1D-02 0.2D+01 0.1D-02 0.45D+00
374 98 117 -0.831D+02 0.94D-04 0.25D-03 0.3D-02 0.2D+01 0.3D-02 0.28D+00
375 100 119 -0.831D+02 0.20D-03 0.50D-03 0.3D-02 0.2D+01 0.3D-02 0.10D+01
376 102 121 -0.831D+02 0.11D-03 0.32D-03 0.2D-02 0.2D+01 0.3D-02 0.50D+00
377 104 123 -0.831D+02 0.21D-03 0.53D-03 0.2D-02 0.2D+01 0.3D-02 0.79D+00
378 106 125 -0.832D+02 0.21D-03 0.32D-03 0.2D-02 0.2D+01 0.3D-02 0.43D+00
379 108 127 -0.832D+02 0.19D-03 0.33D-03 0.2D-02 0.2D+01 0.3D-02 0.63D+00
380 110 129 -0.832D+02 0.22D-03 0.26D-03 0.3D-02 0.2D+01 0.3D-02 0.51D+00
381 112 132 -0.833D+02 0.19D-03 0.51D-03 0.6D-02 0.2D+01 0.5D-02 0.18D+01
382 114 134 -0.834D+02 0.55D-03 0.68D-03 0.5D-02 0.2D+01 0.5D-02 0.18D+01
383 116 136 -0.834D+02 0.32D-03 0.79D-03 0.6D-02 0.2D+01 0.5D-02 0.29D+01
384 118 138 -0.835D+02 0.46D-03 0.59D-03 0.6D-02 0.2D+01 0.5D-02 0.11D+01
385 120 140 -0.836D+02 0.19D-03 0.75D-03 0.4D-02 0.2D+01 0.5D-02 0.13D+01
386 122 142 -0.836D+02 0.46D-03 0.11D-02 0.4D-02 0.2D+01 0.5D-02 0.11D+01
387 124 147 -0.837D+02 0.12D-03 0.50D-03 0.3D-03 0.3D+01 0.4D-03 0.97D+00
388 126 149 -0.837D+02 0.28D-04 0.12D-03 0.2D-03 0.2D+01 0.4D-03 0.15D+01
389 128 151 -0.837D+02 0.55D-04 0.64D-04 0.3D-03 0.2D+01 0.4D-03 0.82D+00
390 130 155 -0.837D+02 0.38D-03 0.56D-03 0.4D-02 0.2D+01 0.6D-02 0.36D+00
391 132 157 -0.838D+02 0.41D-03 0.70D-03 0.6D-02 0.2D+01 0.6D-02 0.53D+00
392 134 159 -0.838D+02 0.14D-03 0.73D-03 0.5D-02 0.2D+01 0.6D-02 0.54D+00
393 136 162 -0.839D+02 0.38D-03 0.68D-03 0.2D-02 0.2D+01 0.3D-02 0.49D+00
394 138 164 -0.839D+02 0.17D-04 0.32D-03 0.3D-02 0.2D+01 0.3D-02 0.28D+00
395 140 166 -0.839D+02 0.17D-03 0.30D-03 0.1D-02 0.2D+01 0.1D-02 0.22D+00
396 142 168 -0.839D+02 0.60D-04 0.91D-04 0.1D-02 0.2D+01 0.1D-02 0.15D+00
397 144 170 -0.839D+02 0.62D-04 0.11D-03 0.2D-02 0.2D+01 0.1D-02 0.11D+00
398 146 172 -0.839D+02 0.13D-04 0.16D-03 0.4D-02 0.2D+01 0.3D-02 0.10D+00
399 148 177 -0.839D+02 0.55D-05 0.23D-04 0.5D-04 0.3D+01 0.7D-04 0.14D+00
400 150 179 -0.839D+02 0.86D-05 0.99D-05 0.7D-04 0.2D+01 0.7D-04 0.15D+00
401 152 181 -0.839D+02 0.19D-04 0.21D-04 0.4D-03 0.2D+01 0.3D-03 0.12D+00
402 154 185 -0.840D+02 0.63D-04 0.12D-03 0.3D-02 0.2D+01 0.2D-02 0.98D-01
403 156 187 -0.840D+02 0.48D-04 0.12D-03 0.3D-02 0.2D+01 0.2D-02 0.54D-01
404 158 189 -0.840D+02 0.35D-04 0.14D-03 0.3D-02 0.2D+01 0.2D-02 0.87D-01
405 160 191 -0.840D+02 0.61D-04 0.11D-03 0.3D-02 0.2D+01 0.2D-02 0.55D-01
406 162 193 -0.840D+02 0.34D-04 0.11D-03 0.3D-02 0.2D+01 0.2D-02 0.37D-01
407 164 195 -0.840D+02 0.64D-04 0.13D-03 0.3D-02 0.2D+01 0.2D-02 0.67D-01
408 166 201 -0.840D+02 0.44D-05 0.55D-05 0.4D-04 0.2D+01 0.4D-04 0.54D-01
409 168 203 -0.840D+02 0.40D-05 0.43D-05 0.1D-03 0.2D+01 0.8D-04 0.48D-01
410 170 207 -0.840D+02 0.28D-04 0.38D-04 0.2D-02 0.2D+01 0.1D-02 0.26D-01
411 172 209 -0.840D+02 0.23D-04 0.34D-04 0.2D-02 0.2D+01 0.1D-02 0.21D-01
412 174 211 -0.840D+02 0.17D-04 0.29D-04 0.2D-02 0.2D+01 0.1D-02 0.23D-01
413 176 213 -0.840D+02 0.32D-04 0.46D-04 0.2D-02 0.2D+01 0.1D-02 0.21D-01
414 178 218 -0.840D+02 0.21D-06 0.41D-05 0.2D-04 0.4D+01 0.3D-04 0.13D-01
415 180 221 -0.840D+02 0.41D-05 0.48D-05 0.4D-04 0.3D+01 0.6D-04 0.17D-01
416 182 223 -0.840D+02 0.32D-05 0.35D-05 0.2D-03 0.2D+01 0.1D-03 0.17D-01
417 184 228 -0.840D+02 0.14D-04 0.40D-04 0.3D-02 0.2D+01 0.2D-02 0.32D-01
418 186 230 -0.840D+02 0.13D-04 0.43D-04 0.3D-02 0.2D+01 0.2D-02 0.11D-01
419 188 232 -0.840D+02 0.19D-05 0.45D-04 0.3D-02 0.2D+01 0.2D-02 0.17D-01
420 190 234 -0.840D+02 0.27D-04 0.40D-04 0.1D-02 0.2D+01 0.1D-02 0.13D-01
421 192 238 -0.840D+02 0.25D-05 0.45D-05 0.2D-04 0.9D+01 0.3D-04 0.57D-02
422 194 240 -0.840D+02 0.21D-05 0.23D-05 0.3D-04 0.2D+01 0.3D-04 0.77D-02
423 196 242 -0.840D+02 0.27D-05 0.30D-05 0.2D-03 0.2D+01 0.1D-03 0.62D-02
424 198 244 -0.840D+02 0.53D-05 0.60D-05 0.8D-03 0.2D+01 0.5D-03 0.33D-02
425 200 249 -0.840D+02 0.18D-05 0.33D-05 0.2D-04 0.7D+01 0.3D-04 0.55D-02
426 202 251 -0.840D+02 0.17D-05 0.17D-05 0.1D-03 0.2D+01 0.7D-04 0.92D-02
427 204 256 -0.840D+02 0.19D-04 0.30D-04 0.4D-02 0.2D+01 0.2D-02 0.63D-02
428 206 263 -0.840D+02 0.83D-06 0.95D-06 0.2D-04 0.2D+01 0.2D-04 0.88D-02
429 208 265 -0.840D+02 0.12D-05 0.14D-05 0.1D-03 0.2D+01 0.8D-04 0.65D-02
430 210 267 -0.840D+02 0.23D-05 0.32D-05 0.4D-03 0.2D+01 0.3D-03 0.19D-02
431 212 269 -0.840D+02 0.21D-05 0.28D-05 0.3D-03 0.2D+01 0.3D-03 0.73D-03
432 214 272 -0.840D+02 0.85D-06 0.13D-05 0.4D-04 0.2D+01 0.3D-04 0.16D-02
433 216 274 -0.840D+02 0.51D-06 0.55D-06 0.4D-04 0.2D+01 0.3D-04 0.12D-02
434 218 278 -0.840D+02 0.28D-05 0.39D-05 0.8D-03 0.2D+01 0.5D-03 0.63D-03
435 220 280 -0.840D+02 0.24D-05 0.40D-05 0.7D-03 0.2D+01 0.5D-03 0.89D-03
436 222 286 -0.840D+02 0.41D-06 0.42D-06 0.9D-05 0.2D+01 0.1D-04 0.15D-02
437 224 288 -0.840D+02 0.68D-06 0.75D-06 0.5D-04 0.2D+01 0.5D-04 0.12D-02
438 226 290 -0.840D+02 0.11D-05 0.15D-05 0.2D-03 0.2D+01 0.2D-03 0.40D-03
439 228 292 -0.840D+02 0.59D-06 0.15D-05 0.2D-03 0.2D+01 0.2D-03 0.55D-03
440 230 294 -0.840D+02 0.14D-05 0.21D-05 0.1D-03 0.2D+01 0.2D-03 0.75D-03
441 232 296 -0.840D+02 0.54D-06 0.15D-05 0.3D-03 0.2D+01 0.2D-03 0.40D-03
442 234 298 -0.840D+02 0.85D-06 0.13D-05 0.2D-03 0.2D+01 0.2D-03 0.41D-03
443 236 300 -0.840D+02 0.71D-06 0.14D-05 0.2D-03 0.2D+01 0.2D-03 0.45D-03
444 238 302 -0.840D+02 0.73D-06 0.11D-05 0.2D-03 0.2D+01 0.2D-03 0.44D-03
445 240 304 -0.840D+02 0.70D-06 0.13D-05 0.2D-03 0.2D+01 0.2D-03 0.26D-03
446 242 306 -0.840D+02 0.71D-06 0.11D-05 0.2D-03 0.2D+01 0.2D-03 0.28D-03
447 244 308 -0.840D+02 0.57D-06 0.94D-06 0.2D-03 0.2D+01 0.2D-03 0.19D-03
448 246 310 -0.840D+02 0.72D-06 0.12D-05 0.1D-03 0.2D+01 0.2D-03 0.26D-03
449 248 312 -0.840D+02 0.62D-06 0.11D-05 0.2D-03 0.2D+01 0.2D-03 0.23D-03
450 250 314 -0.840D+02 0.56D-06 0.97D-06 0.2D-03 0.2D+01 0.2D-03 0.20D-03
451 252 316 -0.840D+02 0.81D-06 0.14D-05 0.2D-03 0.2D+01 0.2D-03 0.17D-03
452 254 318 -0.840D+02 0.48D-06 0.94D-06 0.1D-03 0.2D+01 0.2D-03 0.15D-03
453 256 320 -0.840D+02 0.53D-06 0.96D-06 0.2D-03 0.2D+01 0.2D-03 0.16D-03
454 258 322 -0.840D+02 0.46D-06 0.88D-06 0.1D-03 0.2D+01 0.2D-03 0.16D-03
455 260 324 -0.840D+02 0.58D-06 0.10D-05 0.2D-03 0.2D+01 0.2D-03 0.12D-03
456 262 326 -0.840D+02 0.19D-06 0.12D-05 0.3D-03 0.2D+01 0.4D-03 0.13D-03
457 264 332 -0.840D+02 0.12D-06 0.13D-06 0.3D-05 0.3D+01 0.5D-05 0.20D-03
458 266 334 -0.840D+02 0.17D-06 0.18D-06 0.2D-04 0.2D+01 0.2D-04 0.18D-03
459 268 336 -0.840D+02 0.38D-06 0.42D-06 0.1D-03 0.2D+01 0.8D-04 0.11D-03
460 269 337 -0.840D+02 0.51D-06 0.65D-06 0.2D-03 0.2D+01 0.2D-03 0.84D-04
462 ***** relative function convergence *****
464 function -0.840256D+02 reldx 0.176D-03
465 func. evals 337 grad. evals 270
466 preldf 0.646D-06 npreldf 0.839D-04
468 i final x(i) d(i) g(i)
470 1 -0.178749D+01 0.100D+00 -0.141D-01
471 2 0.111512D+01 0.100D+00 0.969D-02
472 3 0.936669D+00 0.100D+00 -0.356D-01
473 4 0.778069D+00 0.100D+00 0.187D-01
474 5 0.797697D+00 0.100D+00 -0.266D-01
475 6 0.895603D+00 0.100D+00 -0.511D-01
476 7 0.794024D+00 0.100D+00 -0.465D-02
477 8 0.114895D+01 0.100D+00 -0.616D-01
478 9 -0.121685D+01 0.100D+00 -0.746D-01
479 10 -0.110861D+01 0.100D+00 0.250D-02
480 11 -0.136445D+01 0.100D+00 -0.451D-01
481 12 0.991345D+00 0.100D+00 -0.379D-01
482 13 0.241965D+01 0.100D+00 0.651D-02
483 14 -0.145875D+01 0.100D+00 -0.669D-01
484 15 0.106692D+01 0.100D+00 -0.681D-01
485 16 -0.139647D+01 0.100D+00 -0.328D-01
486 17 -0.187845D+01 0.100D+00 -0.264D-01
487 18 -0.241497D+01 0.100D+00 0.229D-01
488 19 0.807138D+00 0.100D+00 0.105D-01
489 20 0.206776D+01 0.100D+00 -0.685D-03
490 21 0.160190D+01 0.100D+00 -0.132D-01
491 22 0.157674D+01 0.100D+00 0.320D-01
492 23 0.155926D+01 0.100D+00 0.439D-01
493 24 0.157549D+01 0.100D+00 0.654D-01
494 25 0.158045D+01 0.100D+00 -0.533D-01
495 26 0.157535D+01 0.100D+00 0.831D-01
496 27 0.160311D+01 0.100D+00 0.142D+00
497 28 0.159264D+01 0.100D+00 0.147D-01
498 29 0.196604D+01 0.100D+00 -0.149D+00
499 30 0.199466D+01 0.100D+00 -0.896D-01
500 31 0.162858D+01 0.100D+00 -0.634D-01
501 32 0.164081D+01 0.100D+00 0.655D-01
502 33 0.198483D+01 0.100D+00 0.283D-01
503 34 0.164399D+01 0.100D+00 0.819D-01
504 35 0.214081D+01 0.100D+00 0.114D-01
505 36 0.205388D+01 0.100D+00 0.300D-01
506 37 0.202037D+01 0.100D+00 -0.729D-01
507 38 0.163945D+01 0.100D+00 0.197D-01
508 39 0.205517D+01 0.100D+00 0.155D-02
509 40 0.193808D+01 0.100D+00 -0.432D-01
510 41 0.244379D+01 0.100D+00 -0.417D-01
511 42 0.208974D+01 0.100D+00 0.533D-01
512 43 0.255258D+01 0.100D+00 -0.474D-01
513 44 0.204636D+01 0.100D+00 0.301D-02
514 45 0.244006D+01 0.100D+00 0.152D-01
515 46 0.241348D+01 0.100D+00 -0.216D-01
516 47 0.231516D+01 0.100D+00 -0.225D-01
517 48 0.246389D+01 0.100D+00 -0.210D-01
518 49 0.225139D+01 0.100D+00 0.143D-01
519 50 0.238640D+01 0.100D+00 -0.859D-03
520 51 0.214255D+01 0.100D+00 0.149D-02
521 52 0.153114D+01 0.100D+00 0.387D-01
522 53 0.202654D+01 0.100D+00 0.204D-01
523 54 0.247115D+01 0.100D+00 -0.285D-01
524 55 0.167205D+01 0.100D+00 0.139D-03
525 56 0.250664D+01 0.100D+00 -0.667D-02
526 57 -0.150166D+01 0.100D+00 0.357D-01
527 58 -0.819831D+00 0.100D+00 0.111D-01
528 59 0.198825D+01 0.100D+00 -0.497D-01
529 60 -0.163816D+01 0.100D+00 0.182D-01
530 61 -0.206356D+01 0.100D+00 -0.109D-01
531 62 0.865675D+00 0.100D+00 -0.655D-02
532 63 -0.258465D+01 0.100D+00 0.637D-02
533 64 -0.236666D+01 0.100D+00 0.188D-01
534 65 -0.211364D+01 0.100D+00 0.359D-02
535 66 -0.266164D+01 0.100D+00 -0.713D-02
536 67 -0.269096D+01 0.100D+00 0.212D-01
537 68 -0.253726D+01 0.100D+00 -0.604D-02
538 69 -0.180786D+01 0.100D+00 0.201D-02
539 70 -0.213667D+01 0.100D+00 0.251D-01
540 71 -0.275049D+01 0.100D+00 -0.303D-01
541 72 -0.168982D+01 0.100D+00 0.368D-01
542 73 -0.228299D+01 0.100D+00 -0.272D-02
544 SUMSL return code: 4 energy -84.02562
547 Virtual-chain energies:
549 EVDW= -5.376280E+01 WEIGHT= 1.352790D+00 (SC-SC)
550 EVDW2= 4.680541E+01 WEIGHT= 1.593040D+00 (SC-p)
551 EES= -9.586281E+01 WEIGHT= 7.153400D-01 (p-p)
552 EVDWPP= -2.446799E+01 WEIGHT= 1.137100D-01 (p-p VDW)
553 ESTR= 6.779273E-27 WEIGHT= 1.000000D+00 (stretching)
554 EBE= -3.660122E+01 WEIGHT= 1.138730D+00 (bending)
555 ESC= 5.708987E+01 WEIGHT= 1.625800D-01 (SC local)
556 ETORS= 9.658113E+00 WEIGHT= 1.985990D+00 (torsional)
557 ETORSD= 4.788257E-01 WEIGHT= 1.570690D+00 (double torsional)
558 EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
559 ECORR4= -7.085251E+01 WEIGHT= 4.288700D-01 (multi-body)
560 ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
561 ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
562 EELLO= -7.244433E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
563 ETURN3= 1.876661E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
564 ETURN4= -3.250661E+00 WEIGHT= 6.623000D-01 (turns, 4th order)
565 ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
566 ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
567 EDIHC= 0.000000E+00 (dihedral angle constraints)
568 ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
569 UCONST= 0.000000E+00 (Constraint energy)
570 ETOT= -8.402562E+01 (total)
572 Geometry of the virtual chain.
573 Res d Theta Gamma Dsc Alpha Beta
574 D 1 0.000 0.000 0.000 0.000 0.000 0.000
575 ASN 2 3.800 0.000 0.000 1.684 111.044 -86.039
576 LEU 3 3.800 118.474 0.000 1.939 140.019 -46.973
577 TYR 4 3.800 91.782 -102.415 2.484 119.733 113.918
578 ILE 5 3.800 90.340 63.892 1.776 146.252 -93.860
579 GLN 6 3.800 89.339 53.667 2.240 117.248 -118.234
580 TRP 7 3.800 90.269 44.580 2.605 139.805 49.600
581 LEU 8 3.800 90.553 45.705 1.939 138.282 -148.090
582 LYS 9 3.800 90.261 51.314 2.541 132.649 -135.600
583 ASP 10 3.800 91.852 45.494 1.709 141.171 -121.103
584 GLY 11 3.800 91.252 65.830 0.000 180.000 180.000
585 GLY 12 3.800 112.646 -69.720 0.000 180.000 180.000
586 PRO 13 3.800 114.286 -63.518 1.345 128.995 -152.501
587 SER 14 3.800 93.311 -78.177 1.150 136.731 -154.180
588 SER 15 3.800 94.012 56.800 1.150 122.759 -145.374
589 GLY 16 3.800 113.722 138.636 0.000 180.000 180.000
590 ARG 17 3.800 94.193 -83.580 3.020 87.728 -103.583
591 PRO 18 3.800 122.660 61.130 1.345 116.112 -122.422
592 PRO 19 3.800 117.679 -80.012 1.345 141.586 -157.592
593 PRO 20 3.800 115.759 -107.627 1.345 95.801 -96.819
594 SER 21 3.800 93.934 -138.367 1.150 143.620 -130.805
595 D 22 3.800 117.753 46.246 0.000 180.000 180.000
597 # of energy evaluations: 338
598 # of energy evaluations/sec: 3370.000
601 ***** Computation time: 0 hours 0 minutes 0 seconds *****
projects / unres.git / blob