+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : 4P5_iter33_3_i3.inp
- Output file : 4P5_iter33_3_i3.out_GB000
-
- Sidechain potential file :
- /users/bartek/UNRESPACK/unres/PARAM/sc_GB_opt.4P5_iter33_3r
- SCp potential file : /users/bartek/UNRESPACK/unres/PARAM/scp.parm
- Electrostatic potential file :
- /users/bartek/UNRESPACK/unres/PARAM/electr_631Gdp.parm
- Cumulant coefficient file :
- /users/bartek/UNRESPACK/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
- Torsional parameter file :
- /users/bartek/UNRESPACK/unres/PARAM/torsion_631Gdp.parm
- Double torsional parameter file :
- /users/bartek/UNRESPACK/unres/PARAM/torsion_double_631Gdp.parm
- SCCOR parameter file : /users/bartek/UNRESPACK/unres/PARAM/rotcorr_AM1.parm
- Bond & inertia constant file : /users/bartek/UNRESPACK/unres/PARAM/bond.parm
- Bending parameter file :
- /users/bartek/UNRESPACK/unres/PARAM/thetaml.5parm
- Rotamer parameter file :
- /users/bartek/UNRESPACK/unres/PARAM/scgauss.parm
- Threading database :
- /users/bartek/UNRESPACK/unres/PARAM/patterns.cart
---------------------------------------------------------------------------------
-********************************************************************************
-United-residue force field calculation - parallel job.
-********************************************************************************
- ### LAST MODIFIED 11/03/09 1:19PM by czarek
- ++++ Compile info ++++
- Version CSA and DFA only
-
-Potential is GB , exponents are 6 12
-
-Disulfide bridge parameters:
-S-S bridge energy: -5.50
-d0cm: 3.78 akcm: 15.10
-akth: 11.00 akct: 12.00
-v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
- MPI: node= 0 iseed= -540860
- ran_num 0.987791340545235
-RMSDBC = 3.0
-RMSDBC1 = 0.5
-RMSDBC1MAX = 1.5
-DRMS = 0.1
-RMSDBCM = 3.0
-Time limit (min): 960.0
- RESCALE_MODE 0
-Library routine used to diagonalize matrices.
-
-********************************************************************************
- Options in energy minimization:
-********************************************************************************
-MaxMin: 2000 MaxFun: 5000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04
-
-Energy-term weights (unscaled):
-
-WSCC= 1.000000 (SC-SC)
-WSCP= 2.736840 (SC-p)
-WELEC= 0.068330 (p-p electr)
-WVDWPP= 0.068330 (p-p VDW)
-WBOND= 1.000000 (stretching)
-WANG= 4.155260 (bending)
-WSCLOC= 0.167610 (SC local)
-WTOR= 2.995460 (torsional)
-WTORD= 2.897200 (double torsional)
-WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
-WEL_LOC= 1.600720 (multi-body 3-rd order)
-WCORR4= 1.989890 (multi-body 4th order)
-WCORR5= 0.000000 (multi-body 5th order)
-WCORR6= 0.000000 (multi-body 6th order)
-WSCCOR= 0.000000 (back-scloc correlation)
-WTURN3= 2.363510 (turns, 3rd order)
-WTURN4= 1.340510 (turns, 4th order)
-WTURN6= 0.000000 (turns, 6th order)
-WDFA_D= 0.000000 (DFA, distance)
-WDFA_T= 0.000000 (DFA, torsional)
-WDFA_N= 0.000000 (DFA, number of neighbor)
-WDFA_B= 0.000000 (DFA, beta formation)
-
-Hydrogen-bonding correlation between contact pairs of peptide groups
-
-Scaling factor of 1,4 SC-p interactions: 0.400
-General scaling factor of SC-p interactions: 1.000
-
-Energy-term weights (scaled):
-
-WSCC= 1.000000 (SC-SC)
-WSCP= 2.736840 (SC-p)
-WELEC= 0.068330 (p-p electr)
-WVDWPP= 0.068330 (p-p VDW)
-WBOND= 1.000000 (stretching)
-WANG= 4.155260 (bending)
-WSCLOC= 0.167610 (SC local)
-WTOR= 2.995460 (torsional)
-WTORD= 2.897200 (double torsional)
-WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
-WEL_LOC= 1.600720 (multi-body 3-rd order)
-WCORR4= 1.989890 (multi-body 4th order)
-WCORR5= 0.000000 (multi-body 5th order)
-WCORR6= 0.000000 (multi-body 6th order)
-WSCCOR= 0.000000 (back-scloc correlatkion)
-WTURN3= 2.363510 (turns, 3rd order)
-WTURN4= 1.340510 (turns, 4th order)
-WTURN6= 0.000000 (turns, 6th order)
-WDFA_D= 0.000000 (DFA, distance)
-WDFA_T= 0.000000 (DFA, torsional)
-WDFA_N= 0.000000 (DFA, number of neighbor)
-WDFA_B= 0.000000 (DFA, beta formation)
- Reference temperature for weights calculation: 300.000000000000
- Parameters of the SS-bond potential:
- D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
- 11.0000000000000 AKCT 12.0000000000000
- V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
- 13.7000000000000
- EBR -5.50000000000000
- ITEL
- 1 21 0
- 2 2 1
- 3 11 2
- 4 20 1
- 5 9 1
- 6 6 1
- 7 11 1
- 8 11 1
- 9 8 1
- 10 19 1
- 11 5 1
- 12 6 1
- 13 4 1
- 14 14 1
- 15 10 1
- 16 19 1
- 17 11 1
- 18 5 1
- 19 19 1
- 20 10 1
- 21 15 1
- 22 11 1
- 23 11 1
- 24 11 1
- 25 19 1
- 26 9 1
- 27 6 1
- 28 16 1
- 29 9 1
- 30 15 1
- 31 11 1
- 32 9 1
- 33 15 1
- 34 19 1
- 35 9 1
- 36 3 1
- 37 19 1
- 38 13 1
- 39 8 1
- 40 9 1
- 41 14 1
- 42 16 1
- 43 14 1
- 44 10 1
- 45 6 1
- 46 16 1
- 47 10 1
- 48 6 1
- 49 7 1
- 50 11 1
- 51 8 1
- 52 16 1
- 53 16 1
- 54 9 1
- 55 11 1
- 56 19 1
- 57 11 1
- 58 3 1
- 59 11 1
- 60 6 1
- 61 11 1
- 62 15 0
- ns= 0 iss:
-Boundaries in phi angle sampling:
-D 1 -180.0 180.0
-MET 2 -180.0 180.0
-THR 3 -180.0 180.0
-PRO 4 -180.0 180.0
-ALA 5 -180.0 180.0
-VAL 6 -180.0 180.0
-THR 7 -180.0 180.0
-THR 8 -180.0 180.0
-TYR 9 -180.0 180.0
-LYS 10 -180.0 180.0
-LEU 11 -180.0 180.0
-VAL 12 -180.0 180.0
-ILE 13 -180.0 180.0
-ASN 14 -180.0 180.0
-GLY 15 -180.0 180.0
-LYS 16 -180.0 180.0
-THR 17 -180.0 180.0
-LEU 18 -180.0 180.0
-LYS 19 -180.0 180.0
-GLY 20 -180.0 180.0
-GLU 21 -180.0 180.0
-THR 22 -180.0 180.0
-THR 23 -180.0 180.0
-THR 24 -180.0 180.0
-LYS 25 -180.0 180.0
-ALA 26 -180.0 180.0
-VAL 27 -180.0 180.0
-ASP 28 -180.0 180.0
-ALA 29 -180.0 180.0
-GLU 30 -180.0 180.0
-THR 31 -180.0 180.0
-ALA 32 -180.0 180.0
-GLU 33 -180.0 180.0
-LYS 34 -180.0 180.0
-ALA 35 -180.0 180.0
-PHE 36 -180.0 180.0
-LYS 37 -180.0 180.0
-GLN 38 -180.0 180.0
-TYR 39 -180.0 180.0
-ALA 40 -180.0 180.0
-ASN 41 -180.0 180.0
-ASP 42 -180.0 180.0
-ASN 43 -180.0 180.0
-GLY 44 -180.0 180.0
-VAL 45 -180.0 180.0
-ASP 46 -180.0 180.0
-GLY 47 -180.0 180.0
-VAL 48 -180.0 180.0
-TRP 49 -180.0 180.0
-THR 50 -180.0 180.0
-TYR 51 -180.0 180.0
-ASP 52 -180.0 180.0
-ASP 53 -180.0 180.0
-ALA 54 -180.0 180.0
-THR 55 -180.0 180.0
-LYS 56 -180.0 180.0
-THR 57 -180.0 180.0
-PHE 58 -180.0 180.0
-THR 59 -180.0 180.0
-VAL 60 -180.0 180.0
-THR 61 -180.0 180.0
-GLU 62 -180.0 180.0
-D 63 -180.0 180.0
- NZ_START= 2 NZ_END= 62
- IZ_SC= 0
-Initial geometry will be read in.
-
-Geometry of the virtual chain.
- Res d Theta Gamma Dsc Alpha Beta
-D 1 0.000 0.000 0.000 0.000 0.000 0.000
-MET 2 3.800 0.000 0.000 2.142 135.999 -74.803
-THR 3 3.800 91.570 0.000 1.393 133.104 -91.424
-PRO 4 3.800 124.508 61.170 1.345 104.717 -73.296
-ALA 5 3.800 116.919 -82.902 0.743 143.127 -103.303
-VAL 6 3.800 129.538 -131.284 1.410 144.616 -73.967
-THR 7 3.800 128.270 -117.230 1.393 164.167 -16.435
-THR 8 3.800 129.861 -160.556 1.393 162.313 -157.203
-TYR 9 3.800 127.240 -135.783 2.484 149.081 19.203
-LYS 10 3.800 126.590 -161.342 2.541 144.944 -76.921
-LEU 11 3.800 93.429 -165.432 1.939 165.739 -116.423
-VAL 12 3.800 115.466 24.737 1.410 172.426 -66.891
-ILE 13 3.800 123.912 -149.742 1.776 167.059 -137.389
-ASN 14 3.800 124.685 -118.419 1.684 164.065 -28.212
-GLY 15 3.800 102.087 -164.286 0.000 0.000 0.000
-LYS 16 3.800 93.523 -66.101 2.541 106.167 59.833
-THR 17 3.800 93.497 -15.837 1.393 146.152 -86.836
-LEU 18 3.800 125.759 86.926 1.939 164.418 175.446
-LYS 19 3.800 124.123 -121.841 2.541 154.767 -92.371
-GLY 20 3.800 130.655 -168.363 0.000 161.058 -12.310
-GLU 21 3.800 126.527 -86.311 2.254 115.868 19.357
-THR 22 3.800 117.622 -11.873 1.393 165.599 -26.635
-THR 23 3.800 136.236 -160.992 1.393 132.822 -68.171
-THR 24 3.800 112.055 -163.158 1.393 139.859 -144.295
-LYS 25 3.800 132.987 -165.824 2.541 173.081 -97.633
-ALA 26 3.800 119.049 -131.449 0.743 129.668 -77.865
-VAL 27 3.800 90.884 -102.615 1.410 144.717 -80.933
-ASP 28 3.800 91.032 47.824 1.709 141.020 -137.633
-ALA 29 3.800 89.739 42.136 0.743 123.912 -74.811
-GLU 30 3.800 90.134 51.261 2.254 131.452 -51.164
-THR 31 3.800 90.044 47.127 1.393 139.488 -107.323
-ALA 32 3.800 91.507 40.697 0.743 129.052 -75.962
-GLU 33 3.800 90.475 42.620 2.254 162.689 -47.566
-LYS 34 3.800 89.964 43.714 2.541 132.829 -49.922
-ALA 35 3.800 90.066 44.297 0.743 127.557 -75.306
-PHE 36 3.800 90.317 42.241 2.299 139.948 -112.928
-LYS 37 3.800 91.211 44.211 2.541 136.325 123.303
-GLN 38 3.800 90.627 43.540 2.240 133.245 -89.876
-TYR 39 3.800 90.758 56.556 2.484 118.276 -87.172
-ALA 40 3.800 91.409 48.667 0.743 126.254 -74.229
-ASN 41 3.800 91.273 96.156 1.684 134.411 -152.799
-ASP 42 3.800 94.328 49.173 1.709 157.787 2.045
-ASN 43 3.800 91.133 112.022 1.684 156.109 -43.847
-GLY 44 3.800 90.209 -30.271 0.000 156.261 -44.286
-VAL 45 3.800 92.874 -55.776 1.410 168.959 -31.691
-ASP 46 3.800 126.749 11.970 1.709 133.092 -4.334
-GLY 47 3.800 92.066 -126.908 0.000 163.297 -150.308
-VAL 48 3.800 118.172 -47.432 1.410 92.099 -89.681
-TRP 49 3.800 123.019 -37.151 2.605 147.321 -111.309
-THR 50 3.800 127.273 -177.991 1.393 176.436 -50.443
-TYR 51 3.800 126.761 -176.098 2.484 149.116 -177.494
-ASP 52 3.800 130.572 -168.020 1.709 146.192 34.373
-ASP 53 3.800 120.799 -165.692 1.709 145.714 -114.958
-ALA 54 3.800 94.675 -171.787 0.743 129.697 -75.260
-THR 55 3.800 90.448 101.760 1.393 138.736 -72.619
-LYS 56 3.800 90.633 -13.778 2.541 152.443 -135.330
-THR 57 3.800 101.517 -75.102 1.393 161.984 2.164
-PHE 58 3.800 127.486 -176.743 2.299 167.433 -177.513
-THR 59 3.800 133.537 -164.346 1.393 159.066 0.241
-VAL 60 3.800 123.025 -172.263 1.410 165.047 54.495
-THR 61 3.800 114.568 -176.032 1.393 136.560 -152.152
-GLU 62 3.800 127.833 -159.268 2.254 140.673 -152.187
-D 63 3.800 118.450 -109.755 0.000 0.000 0.000
-
-
-********************************************************************************
- Processor 0: end reading molecular data.
-********************************************************************************
-
-
-Energy evaluation or minimization calculation.
-
-Conformations will be energy-minimized.
-********************************************************************************
-
- Time for energy evaluation 0.000000000000000E+000
-
-Virtual-chain energies:
-
-EVDW= -3.389056E+02 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 3.326819E+02 WEIGHT= 2.736840D+00 (SC-p)
-EES= -5.626033E+02 WEIGHT= 6.833000D-02 (p-p)
-EVDWPP= 4.007955E+02 WEIGHT= 6.833000D-02 (p-p VDW)
-ESTR= 1.602682E-26 WEIGHT= 1.000000D+00 (stretching)
-EBE= -9.901605E+01 WEIGHT= 4.155260D+00 (bending)
-ESC= 1.194488E+02 WEIGHT= 1.676100D-01 (SC local)
-ETORS= 4.913693E+01 WEIGHT= 2.995460D+00 (torsional)
-ETORSD= -2.098770E+00 WEIGHT= 2.897200D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.302297E+02 WEIGHT= 1.989890D+00 (multi-body)
-ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-EELLO= -2.310421E+02 WEIGHT= 1.600720D+00 (electrostatic-local)
-ETURN3= 7.158778E+01 WEIGHT= 2.363510D+00 (turns, 3rd order)
-ETURN4= -1.289992E+00 WEIGHT= 1.340510D+00 (turns, 4th order)
-ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
-ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
-EDIHC= 0.000000E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
-UCONST= 0.000000E+00 (Constraint energy)
-EDFAD= 6.953188-310 (DFA distance energy)
-EDFAT= 3.152759-317 (DFA torsion energy)
-EDFAN= 6.422853-323 (DFA NCa energy)
-EDFAB= 3.800000E+00 (DFA Beta energy)
-ETOT= -7.482485E+02 (total)
-
- nondefault values....
-
- rdfcmx.... v(25) = 0.2000000D+01
- afctol.... v(31) = 0.1000000D-01
- rfctol.... v(32) = 0.1000000D-03
- xftol..... v(34) = 0.1387779D-16
- lmax0..... v(35) = 0.1000000D+00
-
- i initial x(i) d(i)
-
- 1 0.106762D+01 0.100D+00
- 2 -0.144691D+01 0.100D+00
- 3 -0.229134D+01 0.100D+00
- 4 -0.204605D+01 0.100D+00
- 5 -0.280223D+01 0.100D+00
- 6 -0.236986D+01 0.100D+00
- 7 -0.281595D+01 0.100D+00
- 8 -0.288733D+01 0.100D+00
- 9 0.431735D+00 0.100D+00
- 10 -0.261349D+01 0.100D+00
- 11 -0.206680D+01 0.100D+00
- 12 -0.286732D+01 0.100D+00
- 13 -0.115367D+01 0.100D+00
- 14 -0.276406D+00 0.100D+00
- 15 0.151714D+01 0.100D+00
- 16 -0.212653D+01 0.100D+00
- 17 -0.293849D+01 0.100D+00
- 18 -0.150641D+01 0.100D+00
- 19 -0.207223D+00 0.100D+00
- 20 -0.280984D+01 0.100D+00
- 21 -0.284764D+01 0.100D+00
- 22 -0.289417D+01 0.100D+00
- 23 -0.229422D+01 0.100D+00
- 24 -0.179096D+01 0.100D+00
- 25 0.834678D+00 0.100D+00
- 26 0.735405D+00 0.100D+00
- 27 0.894668D+00 0.100D+00
- 28 0.822513D+00 0.100D+00
- 29 0.710300D+00 0.100D+00
- 30 0.743868D+00 0.100D+00
- 31 0.762955D+00 0.100D+00
- 32 0.773130D+00 0.100D+00
- 33 0.737250D+00 0.100D+00
- 34 0.771628D+00 0.100D+00
- 35 0.759918D+00 0.100D+00
- 36 0.987083D+00 0.100D+00
- 37 0.849396D+00 0.100D+00
- 38 0.167824D+01 0.100D+00
- 39 0.858224D+00 0.100D+00
- 40 0.195514D+01 0.100D+00
- 41 -0.528329D+00 0.100D+00
- 42 -0.973468D+00 0.100D+00
- 43 0.208923D+00 0.100D+00
- 44 -0.221497D+01 0.100D+00
- 45 -0.827850D+00 0.100D+00
- 46 -0.648404D+00 0.100D+00
- 47 -0.310653D+01 0.100D+00
- 48 -0.307349D+01 0.100D+00
- 49 -0.293250D+01 0.100D+00
- 50 -0.289187D+01 0.100D+00
- 51 -0.299826D+01 0.100D+00
- 52 0.177604D+01 0.100D+00
- 53 -0.240470D+00 0.100D+00
- 54 -0.131078D+01 0.100D+00
- 55 -0.308475D+01 0.100D+00
- 56 -0.286838D+01 0.100D+00
- 57 -0.300655D+01 0.100D+00
- 58 -0.307234D+01 0.100D+00
- 59 -0.277974D+01 0.100D+00
- 60 -0.191558D+01 0.100D+00
- 61 0.159820D+01 0.100D+00
- 62 0.217308D+01 0.100D+00
- 63 0.204062D+01 0.100D+00
- 64 0.226087D+01 0.100D+00
- 65 0.223874D+01 0.100D+00
- 66 0.226650D+01 0.100D+00
- 67 0.222075D+01 0.100D+00
- 68 0.220942D+01 0.100D+00
- 69 0.163065D+01 0.100D+00
- 70 0.201526D+01 0.100D+00
- 71 0.216267D+01 0.100D+00
- 72 0.217616D+01 0.100D+00
- 73 0.178176D+01 0.100D+00
- 74 0.163228D+01 0.100D+00
- 75 0.163183D+01 0.100D+00
- 76 0.219490D+01 0.100D+00
- 77 0.216636D+01 0.100D+00
- 78 0.228036D+01 0.100D+00
- 79 0.220831D+01 0.100D+00
- 80 0.205290D+01 0.100D+00
- 81 0.237777D+01 0.100D+00
- 82 0.195573D+01 0.100D+00
- 83 0.232105D+01 0.100D+00
- 84 0.207779D+01 0.100D+00
- 85 0.158623D+01 0.100D+00
- 86 0.158881D+01 0.100D+00
- 87 0.156624D+01 0.100D+00
- 88 0.157313D+01 0.100D+00
- 89 0.157157D+01 0.100D+00
- 90 0.159711D+01 0.100D+00
- 91 0.157909D+01 0.100D+00
- 92 0.157017D+01 0.100D+00
- 93 0.157195D+01 0.100D+00
- 94 0.157633D+01 0.100D+00
- 95 0.159193D+01 0.100D+00
- 96 0.158174D+01 0.100D+00
- 97 0.158402D+01 0.100D+00
- 98 0.159538D+01 0.100D+00
- 99 0.159301D+01 0.100D+00
- 100 0.164633D+01 0.100D+00
- 101 0.159058D+01 0.100D+00
- 102 0.157444D+01 0.100D+00
- 103 0.162096D+01 0.100D+00
- 104 0.221218D+01 0.100D+00
- 105 0.160686D+01 0.100D+00
- 106 0.206250D+01 0.100D+00
- 107 0.214709D+01 0.100D+00
- 108 0.222134D+01 0.100D+00
- 109 0.221240D+01 0.100D+00
- 110 0.227892D+01 0.100D+00
- 111 0.210835D+01 0.100D+00
- 112 0.165240D+01 0.100D+00
- 113 0.157862D+01 0.100D+00
- 114 0.158184D+01 0.100D+00
- 115 0.177180D+01 0.100D+00
- 116 0.222505D+01 0.100D+00
- 117 0.233065D+01 0.100D+00
- 118 0.214720D+01 0.100D+00
- 119 0.199958D+01 0.100D+00
- 120 0.223110D+01 0.100D+00
- 121 0.206735D+01 0.100D+00
- 122 0.237362D+01 0.100D+00
- 123 0.232310D+01 0.100D+00
- 124 0.182766D+01 0.100D+00
- 125 0.249803D+01 0.100D+00
- 126 0.252402D+01 0.100D+00
- 127 0.286526D+01 0.100D+00
- 128 0.283289D+01 0.100D+00
- 129 0.260195D+01 0.100D+00
- 130 0.252974D+01 0.100D+00
- 131 0.289269D+01 0.100D+00
- 132 0.300940D+01 0.100D+00
- 133 0.291573D+01 0.100D+00
- 134 0.286348D+01 0.100D+00
- 135 0.185297D+01 0.100D+00
- 136 0.255083D+01 0.100D+00
- 137 0.286964D+01 0.100D+00
- 138 0.270119D+01 0.100D+00
- 139 0.202228D+01 0.100D+00
- 140 0.289025D+01 0.100D+00
- 141 0.231818D+01 0.100D+00
- 142 0.244100D+01 0.100D+00
- 143 0.302083D+01 0.100D+00
- 144 0.226314D+01 0.100D+00
- 145 0.252578D+01 0.100D+00
- 146 0.246127D+01 0.100D+00
- 147 0.216267D+01 0.100D+00
- 148 0.229427D+01 0.100D+00
- 149 0.243453D+01 0.100D+00
- 150 0.225239D+01 0.100D+00
- 151 0.283946D+01 0.100D+00
- 152 0.231830D+01 0.100D+00
- 153 0.222629D+01 0.100D+00
- 154 0.244255D+01 0.100D+00
- 155 0.237932D+01 0.100D+00
- 156 0.232556D+01 0.100D+00
- 157 0.206431D+01 0.100D+00
- 158 0.220354D+01 0.100D+00
- 159 0.234591D+01 0.100D+00
- 160 0.275390D+01 0.100D+00
- 161 0.272462D+01 0.100D+00
- 162 0.294889D+01 0.100D+00
- 163 0.232289D+01 0.100D+00
- 164 0.160744D+01 0.100D+00
- 165 0.257123D+01 0.100D+00
- 166 0.307939D+01 0.100D+00
- 167 0.260257D+01 0.100D+00
- 168 0.255153D+01 0.100D+00
- 169 0.254319D+01 0.100D+00
- 170 0.226363D+01 0.100D+00
- 171 0.242140D+01 0.100D+00
- 172 0.266064D+01 0.100D+00
- 173 0.282716D+01 0.100D+00
- 174 0.292225D+01 0.100D+00
- 175 0.277622D+01 0.100D+00
- 176 0.288062D+01 0.100D+00
- 177 0.238341D+01 0.100D+00
- 178 0.245520D+01 0.100D+00
- 179 -0.130556D+01 0.100D+00
- 180 -0.159566D+01 0.100D+00
- 181 -0.127925D+01 0.100D+00
- 182 -0.180298D+01 0.100D+00
- 183 -0.129096D+01 0.100D+00
- 184 -0.286838D+00 0.100D+00
- 185 -0.274371D+01 0.100D+00
- 186 0.335152D+00 0.100D+00
- 187 -0.134252D+01 0.100D+00
- 188 -0.203196D+01 0.100D+00
- 189 -0.116748D+01 0.100D+00
- 190 -0.239789D+01 0.100D+00
- 191 -0.492391D+00 0.100D+00
- 192 0.104428D+01 0.100D+00
- 193 -0.151558D+01 0.100D+00
- 194 0.306211D+01 0.100D+00
- 195 -0.161218D+01 0.100D+00
- 196 0.337845D+00 0.100D+00
- 197 -0.464861D+00 0.100D+00
- 198 -0.118981D+01 0.100D+00
- 199 -0.251842D+01 0.100D+00
- 200 -0.170402D+01 0.100D+00
- 201 -0.135900D+01 0.100D+00
- 202 -0.141255D+01 0.100D+00
- 203 -0.240214D+01 0.100D+00
- 204 -0.130571D+01 0.100D+00
- 205 -0.892982D+00 0.100D+00
- 206 -0.187315D+01 0.100D+00
- 207 -0.132578D+01 0.100D+00
- 208 -0.830187D+00 0.100D+00
- 209 -0.871295D+00 0.100D+00
- 210 -0.131433D+01 0.100D+00
- 211 -0.197096D+01 0.100D+00
- 212 0.215204D+01 0.100D+00
- 213 -0.156863D+01 0.100D+00
- 214 -0.152144D+01 0.100D+00
- 215 -0.129555D+01 0.100D+00
- 216 -0.266684D+01 0.100D+00
- 217 0.356833D-01 0.100D+00
- 218 -0.765275D+00 0.100D+00
- 219 -0.553109D+00 0.100D+00
- 220 -0.756373D-01 0.100D+00
- 221 -0.156523D+01 0.100D+00
- 222 -0.194270D+01 0.100D+00
- 223 -0.880389D+00 0.100D+00
- 224 -0.309785D+01 0.100D+00
- 225 0.599915D+00 0.100D+00
- 226 -0.200640D+01 0.100D+00
- 227 -0.131353D+01 0.100D+00
- 228 -0.126745D+01 0.100D+00
- 229 -0.236195D+01 0.100D+00
- 230 0.377777D-01 0.100D+00
- 231 -0.309818D+01 0.100D+00
- 232 0.421497D-02 0.100D+00
- 233 0.951121D+00 0.100D+00
- 234 -0.265555D+01 0.100D+00
- 235 -0.265616D+01 0.100D+00
-
- it nf f reldf preldf reldx stppar d*step npreldf
-
- 0 1 -0.748D+03
- 2 8 -0.748D+03 0.33D-06 0.55D-06 0.2D-05 0.3D+01 0.3D-05 0.90D+01
- 4 10 -0.748D+03 0.31D-06 0.38D-06 0.2D-05 0.2D+01 0.3D-05 0.25D+01
- 6 12 -0.748D+03 0.14D-06 0.19D-06 0.2D-05 0.2D+01 0.3D-05 0.13D+01
- 8 14 -0.748D+03 0.13D-06 0.16D-06 0.2D-05 0.2D+01 0.3D-05 0.10D+01
- 10 16 -0.748D+03 0.11D-06 0.21D-06 0.3D-05 0.2D+01 0.3D-05 0.99D+00
- 12 18 -0.748D+03 0.11D-06 0.13D-06 0.3D-05 0.2D+01 0.3D-05 0.66D+00
- 14 20 -0.748D+03 0.94D-07 0.15D-06 0.3D-05 0.2D+01 0.3D-05 0.87D+00
- 16 22 -0.748D+03 0.91D-07 0.12D-06 0.3D-05 0.2D+01 0.3D-05 0.71D+00
- 18 24 -0.748D+03 0.98D-07 0.13D-06 0.3D-05 0.2D+01 0.3D-05 0.79D+00
- 20 26 -0.748D+03 0.95D-07 0.11D-06 0.4D-05 0.2D+01 0.3D-05 0.51D+00
- 22 28 -0.748D+03 0.10D-06 0.11D-06 0.4D-05 0.2D+01 0.3D-05 0.39D+00
- 24 30 -0.748D+03 0.20D-06 0.24D-06 0.8D-05 0.2D+01 0.6D-05 0.12D+01
- 26 32 -0.748D+03 0.19D-06 0.29D-06 0.7D-05 0.2D+01 0.6D-05 0.69D+00
- 28 34 -0.748D+03 0.18D-06 0.25D-06 0.8D-05 0.2D+01 0.6D-05 0.54D+00
- 30 36 -0.748D+03 0.18D-06 0.27D-06 0.8D-05 0.2D+01 0.6D-05 0.75D+00
- 32 38 -0.748D+03 0.22D-06 0.26D-06 0.8D-05 0.2D+01 0.6D-05 0.59D+00
- 34 40 -0.748D+03 0.33D-06 0.40D-06 0.2D-04 0.2D+01 0.1D-04 0.43D+00
- 36 42 -0.748D+03 0.33D-06 0.41D-06 0.2D-04 0.2D+01 0.1D-04 0.59D+00
- 38 44 -0.748D+03 0.35D-06 0.46D-06 0.2D-04 0.2D+01 0.1D-04 0.62D+00
- 40 46 -0.748D+03 0.35D-06 0.55D-06 0.2D-04 0.2D+01 0.1D-04 0.48D+00
- 42 48 -0.748D+03 0.41D-06 0.57D-06 0.2D-04 0.2D+01 0.1D-04 0.47D+00
- 44 50 -0.748D+03 0.28D-06 0.42D-06 0.2D-04 0.2D+01 0.1D-04 0.35D+00
- 46 52 -0.748D+03 0.36D-06 0.47D-06 0.2D-04 0.2D+01 0.1D-04 0.38D+00
- 48 54 -0.748D+03 0.34D-06 0.44D-06 0.2D-04 0.2D+01 0.1D-04 0.57D+00
- 50 58 -0.748D+03 0.14D-05 0.18D-05 0.7D-04 0.2D+01 0.5D-04 0.98D+00
- 52 60 -0.748D+03 0.97D-06 0.28D-05 0.3D-04 0.2D+01 0.3D-04 0.75D+00
- 54 62 -0.748D+03 0.77D-06 0.12D-05 0.3D-04 0.2D+01 0.3D-04 0.54D+00
- 56 64 -0.748D+03 0.44D-06 0.80D-06 0.3D-04 0.2D+01 0.3D-04 0.83D+00
- 58 66 -0.748D+03 0.81D-06 0.10D-05 0.4D-04 0.2D+01 0.3D-04 0.55D+00
- 60 71 -0.748D+03 0.41D-05 0.68D-05 0.3D-03 0.2D+01 0.2D-03 0.12D+01
- 62 73 -0.748D+03 0.38D-05 0.11D-04 0.3D-03 0.2D+01 0.2D-03 0.11D+01
- 64 78 -0.748D+03 0.27D-05 0.30D-05 0.1D-04 0.2D+01 0.1D-04 0.90D+00
- 66 80 -0.748D+03 0.92D-06 0.11D-05 0.3D-04 0.2D+01 0.2D-04 0.73D+00
- 68 84 -0.748D+03 0.42D-05 0.56D-05 0.3D-03 0.2D+01 0.2D-03 0.21D+01
- 70 90 -0.748D+03 0.32D-06 0.40D-06 0.5D-05 0.2D+01 0.4D-05 0.70D+00
- 72 92 -0.748D+03 0.24D-06 0.26D-06 0.1D-04 0.2D+01 0.9D-05 0.79D+00
- 74 100 -0.748D+03 0.17D-05 0.92D-05 0.3D-03 0.2D+01 0.2D-03 0.72D+00
- 76 103 -0.748D+03 0.35D-05 0.10D-04 0.5D-04 0.2D+01 0.9D-04 0.63D+00
- 78 107 -0.748D+03 0.20D-05 0.27D-05 0.3D-05 0.2D+01 0.6D-05 0.11D+01
- 80 109 -0.748D+03 0.66D-06 0.78D-06 0.8D-05 0.2D+01 0.6D-05 0.81D+00
- 82 111 -0.748D+03 0.47D-06 0.51D-06 0.2D-04 0.2D+01 0.1D-04 0.61D+00
- 84 115 -0.748D+03 0.25D-05 0.36D-05 0.3D-03 0.2D+01 0.2D-03 0.26D+00
- 86 118 -0.748D+03 0.97D-06 0.35D-05 0.1D-03 0.2D+01 0.1D-03 0.21D+00
- 88 120 -0.748D+03 0.12D-05 0.42D-05 0.1D-03 0.2D+01 0.1D-03 0.42D+00
- 90 122 -0.748D+03 0.14D-05 0.34D-05 0.1D-03 0.2D+01 0.1D-03 0.26D+00
- 92 124 -0.748D+03 0.17D-05 0.32D-05 0.7D-04 0.2D+01 0.5D-04 0.19D+00
- 94 126 -0.748D+03 0.73D-06 0.99D-06 0.7D-04 0.2D+01 0.5D-04 0.14D+00
- 96 128 -0.748D+03 0.55D-06 0.92D-06 0.7D-04 0.2D+01 0.5D-04 0.16D+00
- 98 130 -0.748D+03 0.76D-06 0.96D-06 0.7D-04 0.2D+01 0.5D-04 0.12D+00
- 100 132 -0.748D+03 0.68D-06 0.12D-05 0.7D-04 0.2D+01 0.5D-04 0.16D+00
- 102 134 -0.748D+03 0.64D-06 0.80D-06 0.7D-04 0.2D+01 0.5D-04 0.98D-01
- 104 136 -0.748D+03 0.53D-06 0.86D-06 0.7D-04 0.2D+01 0.5D-04 0.18D+00
- 106 139 -0.748D+03 0.93D-06 0.12D-05 0.1D-03 0.2D+01 0.1D-03 0.71D-01
- 108 141 -0.748D+03 0.11D-05 0.20D-05 0.1D-03 0.2D+01 0.1D-03 0.25D+00
- 110 143 -0.748D+03 0.12D-05 0.17D-05 0.1D-03 0.2D+01 0.1D-03 0.93D-01
- 112 149 -0.748D+03 0.51D-06 0.91D-06 0.1D-05 0.3D+01 0.4D-05 0.14D+00
- 114 151 -0.748D+03 0.26D-06 0.30D-06 0.3D-05 0.2D+01 0.4D-05 0.14D+00
- 116 153 -0.748D+03 0.16D-06 0.18D-06 0.9D-05 0.2D+01 0.7D-05 0.12D+00
- 118 158 -0.748D+03 0.17D-05 0.25D-05 0.4D-03 0.2D+01 0.2D-03 0.42D-01
- 120 160 -0.748D+03 0.17D-05 0.53D-05 0.3D-03 0.2D+01 0.2D-03 0.92D-01
- 122 165 -0.748D+03 0.74D-06 0.14D-05 0.2D-05 0.4D+01 0.5D-05 0.12D+00
- 124 167 -0.748D+03 0.43D-06 0.51D-06 0.4D-05 0.2D+01 0.5D-05 0.17D+00
- 126 169 -0.748D+03 0.47D-06 0.52D-06 0.2D-04 0.2D+01 0.2D-04 0.15D+00
- 128 171 -0.748D+03 0.10D-05 0.13D-05 0.1D-03 0.2D+01 0.7D-04 0.63D-01
- 130 174 -0.748D+03 0.35D-06 0.18D-05 0.9D-04 0.2D+01 0.7D-04 0.71D-01
- 132 176 -0.748D+03 0.19D-05 0.30D-05 0.8D-04 0.2D+01 0.7D-04 0.70D-01
- 134 181 -0.748D+03 0.11D-06 0.19D-06 0.1D-05 0.6D+01 0.3D-05 0.39D-01
- 136 183 -0.748D+03 0.12D-06 0.12D-06 0.3D-05 0.2D+01 0.3D-05 0.49D-01
- 138 185 -0.748D+03 0.15D-06 0.16D-06 0.1D-04 0.2D+01 0.1D-04 0.41D-01
- 140 189 -0.748D+03 0.61D-06 0.92D-06 0.1D-03 0.2D+01 0.9D-04 0.48D-01
- 142 191 -0.748D+03 0.71D-06 0.12D-05 0.1D-03 0.2D+01 0.9D-04 0.32D-01
- 144 195 -0.748D+03 0.16D-07 0.81D-07 0.8D-06 0.2D+01 0.2D-05 0.40D-01
- 146 197 -0.748D+03 0.71D-07 0.77D-07 0.4D-05 0.2D+01 0.4D-05 0.51D-01
- 148 202 -0.748D+03 0.82D-06 0.13D-05 0.2D-03 0.2D+01 0.1D-03 0.43D-01
- 150 204 -0.748D+03 0.77D-06 0.14D-05 0.2D-03 0.2D+01 0.1D-03 0.40D-01
- 152 206 -0.748D+03 0.10D-05 0.14D-05 0.1D-03 0.2D+01 0.1D-03 0.30D-01
- 154 212 -0.748D+03 0.49D-07 0.65D-07 0.5D-06 0.3D+01 0.1D-05 0.57D-01
- 156 214 -0.748D+03 0.61D-07 0.65D-07 0.3D-05 0.2D+01 0.3D-05 0.50D-01
- 158 216 -0.748D+03 0.12D-06 0.13D-06 0.1D-04 0.2D+01 0.1D-04 0.36D-01
- 160 220 -0.748D+03 0.41D-06 0.77D-06 0.1D-03 0.2D+01 0.8D-04 0.16D-01
- 162 222 -0.748D+03 0.27D-06 0.12D-05 0.6D-04 0.2D+01 0.8D-04 0.17D-01
- 164 227 -0.748D+03 0.30D-07 0.91D-07 0.7D-06 0.2D+01 0.2D-05 0.34D-01
- 166 229 -0.748D+03 0.65D-07 0.70D-07 0.4D-05 0.2D+01 0.4D-05 0.31D-01
- 168 234 -0.748D+03 0.64D-06 0.11D-05 0.1D-03 0.2D+01 0.1D-03 0.22D-01
- 170 236 -0.748D+03 0.93D-06 0.17D-05 0.2D-03 0.2D+01 0.1D-03 0.34D-01
- 172 238 -0.748D+03 0.27D-06 0.11D-05 0.1D-03 0.2D+01 0.1D-03 0.18D-01
- 174 240 -0.748D+03 0.12D-06 0.17D-05 0.4D-04 0.2D+01 0.6D-04 0.19D-01
- 176 242 -0.748D+03 0.26D-06 0.40D-06 0.2D-04 0.2D+01 0.3D-04 0.15D-01
- 178 244 -0.748D+03 0.20D-06 0.31D-06 0.3D-04 0.2D+01 0.3D-04 0.97D-02
- 180 246 -0.748D+03 0.17D-06 0.22D-06 0.3D-04 0.2D+01 0.3D-04 0.85D-02
- 182 248 -0.748D+03 0.30D-06 0.44D-06 0.7D-04 0.2D+01 0.6D-04 0.74D-02
- 184 250 -0.748D+03 0.29D-06 0.45D-06 0.5D-04 0.2D+01 0.6D-04 0.94D-02
- 186 252 -0.748D+03 0.17D-06 0.60D-06 0.6D-04 0.2D+01 0.6D-04 0.64D-02
- 188 254 -0.748D+03 0.16D-06 0.53D-06 0.4D-04 0.2D+01 0.6D-04 0.12D-01
- 190 256 -0.748D+03 0.39D-06 0.56D-06 0.3D-04 0.2D+01 0.3D-04 0.81D-02
- 192 258 -0.748D+03 0.21D-06 0.32D-06 0.6D-04 0.2D+01 0.6D-04 0.42D-02
- 194 264 -0.748D+03 0.32D-07 0.61D-07 0.6D-06 0.9D+01 0.1D-05 0.14D-01
- 196 266 -0.748D+03 0.40D-07 0.41D-07 0.2D-05 0.2D+01 0.2D-05 0.17D-01
- 198 268 -0.748D+03 0.77D-07 0.83D-07 0.1D-04 0.2D+01 0.9D-05 0.13D-01
- 200 273 -0.748D+03 0.93D-07 0.10D-05 0.2D-03 0.2D+01 0.1D-03 0.18D-01
- 202 275 -0.748D+03 0.48D-06 0.11D-05 0.5D-04 0.2D+01 0.7D-04 0.21D-01
- 204 277 -0.748D+03 0.19D-06 0.42D-06 0.8D-04 0.2D+01 0.7D-04 0.11D-01
- 206 279 -0.748D+03 0.21D-06 0.52D-06 0.6D-04 0.2D+01 0.7D-04 0.51D-02
- 208 283 -0.748D+03 0.32D-07 0.10D-06 0.2D-05 0.8D+01 0.2D-05 0.70D-02
- 210 285 -0.748D+03 0.31D-07 0.32D-07 0.2D-05 0.2D+01 0.2D-05 0.75D-02
- 212 287 -0.748D+03 0.55D-07 0.61D-07 0.1D-04 0.2D+01 0.9D-05 0.55D-02
- 214 291 -0.748D+03 0.19D-06 0.39D-06 0.8D-04 0.2D+01 0.8D-04 0.61D-02
- 216 293 -0.748D+03 0.14D-06 0.56D-06 0.6D-04 0.2D+01 0.8D-04 0.45D-02
- 218 296 -0.748D+03 0.21D-06 0.31D-06 0.3D-04 0.2D+01 0.3D-04 0.49D-02
- 220 302 -0.748D+03 0.13D-07 0.33D-07 0.6D-06 0.4D+01 0.1D-05 0.21D-02
- 222 304 -0.748D+03 0.17D-07 0.18D-07 0.2D-05 0.2D+01 0.2D-05 0.29D-02
- 224 306 -0.748D+03 0.34D-07 0.36D-07 0.9D-05 0.2D+01 0.8D-05 0.23D-02
- 226 311 -0.748D+03 0.95D-07 0.20D-06 0.5D-04 0.2D+01 0.5D-04 0.46D-02
- 228 318 -0.748D+03 0.19D-07 0.20D-07 0.5D-06 0.4D+01 0.8D-06 0.30D-02
- 230 320 -0.748D+03 0.29D-07 0.31D-07 0.2D-05 0.2D+01 0.3D-05 0.25D-02
- 232 322 -0.748D+03 0.53D-07 0.59D-07 0.1D-04 0.2D+01 0.1D-04 0.14D-02
- 234 324 -0.748D+03 0.93D-07 0.13D-06 0.5D-04 0.2D+01 0.5D-04 0.18D-02
- 236 328 -0.748D+03 0.23D-07 0.29D-07 0.8D-06 0.2D+01 0.2D-05 0.16D-02
- 238 330 -0.748D+03 0.14D-07 0.14D-07 0.1D-05 0.2D+01 0.2D-05 0.13D-02
- 240 332 -0.748D+03 0.25D-07 0.27D-07 0.6D-05 0.2D+01 0.7D-05 0.91D-03
- 242 336 -0.748D+03 0.13D-06 0.17D-06 0.6D-04 0.2D+01 0.5D-04 0.41D-02
- 244 338 -0.748D+03 0.10D-06 0.23D-06 0.4D-04 0.2D+01 0.5D-04 0.17D-02
- 246 342 -0.748D+03 0.17D-07 0.33D-07 0.5D-06 0.2D+02 0.1D-05 0.32D-02
- 248 344 -0.748D+03 0.14D-07 0.17D-07 0.7D-06 0.2D+01 0.1D-05 0.35D-02
- 250 346 -0.748D+03 0.14D-07 0.14D-07 0.2D-05 0.2D+01 0.2D-05 0.32D-02
- 252 348 -0.748D+03 0.28D-07 0.31D-07 0.8D-05 0.2D+01 0.8D-05 0.21D-02
- 254 351 -0.748D+03 0.77D-07 0.11D-06 0.2D-04 0.2D+01 0.3D-04 0.14D-02
- 256 355 -0.748D+03 0.15D-08 0.61D-07 0.6D-06 0.6D+01 0.1D-05 0.30D-02
- 258 358 -0.748D+03 0.18D-07 0.20D-07 0.5D-06 0.4D+01 0.1D-05 0.41D-02
- 260 360 -0.748D+03 0.15D-07 0.15D-07 0.2D-05 0.2D+01 0.2D-05 0.41D-02
- 262 364 -0.748D+03 0.91D-07 0.12D-06 0.4D-04 0.2D+01 0.4D-04 0.22D-02
- 264 366 -0.748D+03 0.57D-07 0.12D-06 0.3D-04 0.2D+01 0.4D-04 0.13D-02
- 266 368 -0.748D+03 0.44D-07 0.18D-06 0.2D-04 0.2D+01 0.4D-04 0.18D-02
- 268 373 -0.748D+03 0.36D-07 0.39D-07 0.3D-06 0.2D+01 0.7D-06 0.21D-02
- 270 377 -0.748D+03 0.68D-08 0.11D-07 0.2D-06 0.4D+01 0.6D-06 0.29D-02
- 272 379 -0.748D+03 0.68D-08 0.71D-08 0.3D-06 0.2D+01 0.6D-06 0.30D-02
- 274 381 -0.748D+03 0.12D-07 0.13D-07 0.2D-05 0.2D+01 0.2D-05 0.26D-02
- 276 385 -0.748D+03 0.59D-07 0.86D-07 0.4D-04 0.2D+01 0.4D-04 0.10D-02
- 278 387 -0.748D+03 0.56D-07 0.96D-07 0.3D-04 0.2D+01 0.4D-04 0.58D-03
- 280 393 -0.748D+03 0.63D-08 0.15D-07 0.2D-06 0.4D+01 0.5D-06 0.12D-02
- 282 395 -0.748D+03 0.63D-08 0.66D-08 0.7D-06 0.2D+01 0.1D-05 0.14D-02
- 284 397 -0.748D+03 0.12D-07 0.13D-07 0.3D-05 0.2D+01 0.4D-05 0.11D-02
- 286 401 -0.748D+03 0.50D-07 0.76D-07 0.3D-04 0.2D+01 0.3D-04 0.77D-03
- 288 403 -0.748D+03 0.54D-07 0.91D-07 0.2D-04 0.2D+01 0.3D-04 0.58D-03
- 290 405 -0.748D+03 0.51D-08 0.10D-06 0.2D-04 0.2D+01 0.3D-04 0.92D-03
- 292 407 -0.748D+03 0.32D-07 0.46D-07 0.7D-05 0.2D+01 0.2D-04 0.74D-03
- 294 409 -0.748D+03 0.89D-08 0.40D-07 0.1D-04 0.2D+01 0.2D-04 0.50D-03
- 296 411 -0.748D+03 0.25D-07 0.35D-07 0.9D-05 0.2D+01 0.2D-04 0.60D-03
- 298 413 -0.748D+03 0.72D-08 0.80D-07 0.3D-04 0.2D+01 0.3D-04 0.57D-03
- 300 415 -0.748D+03 0.32D-07 0.41D-07 0.1D-04 0.2D+01 0.2D-04 0.71D-03
- 302 421 -0.748D+03 0.42D-08 0.77D-08 0.1D-06 0.6D+01 0.3D-06 0.63D-03
- 304 423 -0.748D+03 0.33D-08 0.34D-08 0.1D-06 0.2D+01 0.3D-06 0.86D-03
- 306 425 -0.748D+03 0.54D-08 0.55D-08 0.1D-05 0.2D+01 0.1D-05 0.81D-03
- 308 429 -0.748D+03 0.37D-07 0.46D-07 0.2D-04 0.2D+01 0.2D-04 0.52D-03
- 310 431 -0.748D+03 0.15D-07 0.39D-07 0.2D-04 0.2D+01 0.2D-04 0.35D-03
- 312 433 -0.748D+03 0.33D-07 0.49D-07 0.1D-04 0.2D+01 0.2D-04 0.46D-03
- 314 438 -0.748D+03 0.97D-08 0.33D-07 0.2D-06 0.3D+01 0.8D-06 0.31D-03
- 316 440 -0.748D+03 0.68D-08 0.72D-08 0.1D-05 0.2D+01 0.2D-05 0.53D-03
- 318 444 -0.748D+03 0.42D-07 0.57D-07 0.2D-04 0.2D+01 0.2D-04 0.39D-03
- 320 446 -0.748D+03 0.37D-07 0.56D-07 0.2D-04 0.2D+01 0.2D-04 0.38D-03
- 322 448 -0.748D+03 0.30D-07 0.49D-07 0.2D-04 0.2D+01 0.2D-04 0.30D-03
- 324 450 -0.748D+03 0.42D-07 0.71D-07 0.2D-04 0.2D+01 0.2D-04 0.64D-03
- 326 452 -0.748D+03 0.22D-07 0.39D-07 0.2D-04 0.2D+01 0.2D-04 0.31D-03
- 328 454 -0.748D+03 0.25D-07 0.58D-07 0.2D-04 0.2D+01 0.2D-04 0.41D-03
- 330 457 -0.748D+03 0.25D-08 0.43D-07 0.1D-04 0.2D+01 0.2D-04 0.29D-03
- 332 459 -0.748D+03 0.33D-07 0.40D-07 0.7D-05 0.2D+01 0.1D-04 0.45D-03
- 334 461 -0.748D+03 0.22D-07 0.29D-07 0.2D-04 0.2D+01 0.2D-04 0.15D-03
- 336 464 -0.748D+03 0.41D-08 0.33D-07 0.1D-04 0.2D+01 0.2D-04 0.36D-03
- 338 466 -0.748D+03 0.34D-07 0.46D-07 0.1D-04 0.2D+01 0.2D-04 0.28D-03
- 340 468 -0.748D+03 0.68D-08 0.32D-07 0.2D-04 0.2D+01 0.2D-04 0.18D-03
- 342 470 -0.748D+03 0.19D-07 0.29D-07 0.1D-04 0.2D+01 0.2D-04 0.22D-03
- 344 472 -0.748D+03 0.44D-07 0.67D-07 0.2D-04 0.2D+01 0.2D-04 0.39D-03
- 346 474 -0.748D+03 0.16D-07 0.32D-07 0.2D-04 0.2D+01 0.2D-04 0.22D-03
- 348 476 -0.748D+03 0.25D-07 0.33D-07 0.1D-04 0.2D+01 0.2D-04 0.28D-03
- 350 478 -0.748D+03 0.14D-07 0.24D-07 0.2D-04 0.2D+01 0.2D-04 0.20D-03
- 352 480 -0.748D+03 0.20D-07 0.29D-07 0.1D-04 0.2D+01 0.2D-04 0.21D-03
- 354 482 -0.748D+03 0.18D-07 0.28D-07 0.2D-04 0.2D+01 0.2D-04 0.15D-03
- 356 484 -0.748D+03 0.17D-07 0.24D-07 0.2D-04 0.2D+01 0.2D-04 0.15D-03
- 358 486 -0.748D+03 0.89D-08 0.28D-07 0.2D-04 0.2D+01 0.2D-04 0.20D-03
- 360 488 -0.748D+03 0.18D-07 0.26D-07 0.2D-04 0.2D+01 0.2D-04 0.19D-03
- 362 490 -0.748D+03 0.23D-07 0.41D-07 0.2D-04 0.2D+01 0.2D-04 0.22D-03
- 364 492 -0.748D+03 0.15D-07 0.21D-07 0.2D-04 0.2D+01 0.2D-04 0.18D-03
- 366 494 -0.748D+03 0.19D-07 0.29D-07 0.2D-04 0.2D+01 0.2D-04 0.17D-03
- 368 496 -0.748D+03 0.15D-07 0.22D-07 0.2D-04 0.2D+01 0.2D-04 0.18D-03
- 370 498 -0.748D+03 0.17D-07 0.28D-07 0.2D-04 0.2D+01 0.2D-04 0.19D-03
- 372 500 -0.748D+03 0.13D-07 0.40D-07 0.4D-04 0.2D+01 0.4D-04 0.12D-03
- 374 502 -0.748D+03 0.39D-07 0.77D-07 0.4D-04 0.2D+01 0.4D-04 0.31D-03
- 376 504 -0.748D+03 0.26D-07 0.49D-07 0.3D-04 0.2D+01 0.4D-04 0.16D-03
- 378 506 -0.748D+03 0.38D-07 0.78D-07 0.4D-04 0.2D+01 0.4D-04 0.26D-03
- 380 508 -0.748D+03 0.82D-08 0.49D-07 0.4D-04 0.2D+01 0.4D-04 0.29D-03
- 382 515 -0.748D+03 0.23D-08 0.30D-08 0.4D-06 0.2D+01 0.6D-06 0.26D-03
- 384 517 -0.748D+03 0.41D-08 0.43D-08 0.2D-05 0.2D+01 0.2D-05 0.26D-03
- 386 522 -0.748D+03 0.97D-08 0.42D-07 0.4D-04 0.2D+01 0.4D-04 0.22D-03
- 388 524 -0.748D+03 0.30D-07 0.41D-07 0.3D-04 0.2D+01 0.4D-04 0.17D-03
- 390 531 -0.748D+03 0.16D-08 0.32D-08 0.3D-06 0.2D+01 0.4D-06 0.21D-03
- 392 533 -0.748D+03 0.23D-08 0.24D-08 0.9D-06 0.2D+01 0.9D-06 0.18D-03
- 394 535 -0.748D+03 0.47D-08 0.50D-08 0.4D-05 0.2D+01 0.4D-05 0.14D-03
- 396 540 -0.748D+03 0.33D-07 0.55D-07 0.7D-04 0.2D+01 0.6D-04 0.30D-03
- 398 542 -0.748D+03 0.30D-07 0.62D-07 0.6D-04 0.2D+01 0.6D-04 0.20D-03
- 400 544 -0.748D+03 0.17D-07 0.67D-07 0.6D-04 0.2D+01 0.6D-04 0.34D-03
- 402 546 -0.748D+03 0.47D-07 0.84D-07 0.6D-04 0.2D+01 0.6D-04 0.24D-03
- 404 548 -0.748D+03 0.17D-07 0.67D-07 0.6D-04 0.2D+01 0.6D-04 0.23D-03
- 406 550 -0.748D+03 0.46D-07 0.10D-06 0.6D-04 0.2D+01 0.6D-04 0.30D-03
- 408 556 -0.748D+03 0.35D-08 0.71D-08 0.2D-06 0.5D+01 0.5D-06 0.22D-03
- 410 559 -0.748D+03 0.91D-09 0.13D-08 0.8D-07 0.2D+01 0.2D-06 0.27D-03
- 412 561 -0.748D+03 0.14D-08 0.14D-08 0.4D-06 0.2D+01 0.4D-06 0.27D-03
- 414 563 -0.748D+03 0.26D-08 0.26D-08 0.2D-05 0.2D+01 0.2D-05 0.24D-03
- 416 568 -0.748D+03 0.95D-08 0.25D-07 0.3D-04 0.2D+01 0.3D-04 0.15D-03
- 418 570 -0.748D+03 0.15D-07 0.21D-07 0.3D-04 0.2D+01 0.3D-04 0.13D-03
- 419 571 -0.748D+03 0.22D-07 0.35D-07 0.7D-04 0.2D+01 0.6D-04 0.99D-04
-
- ***** relative function convergence *****
-
- function -0.748350D+03 reldx 0.723D-04
- func. evals 571 grad. evals 420
- preldf 0.349D-07 npreldf 0.994D-04
-
- i final x(i) d(i) g(i)
-
- 1 0.106122D+01 0.100D+00 0.246D-02
- 2 -0.134668D+01 0.100D+00 -0.806D-01
- 3 -0.229563D+01 0.100D+00 -0.121D-01
- 4 -0.200583D+01 0.100D+00 -0.211D-01
- 5 -0.280584D+01 0.100D+00 0.110D-01
- 6 -0.236884D+01 0.100D+00 -0.470D-01
- 7 -0.281619D+01 0.100D+00 -0.514D-01
- 8 -0.288741D+01 0.100D+00 -0.738D-01
- 9 0.431661D+00 0.100D+00 -0.958D-01
- 10 -0.261347D+01 0.100D+00 0.531D-02
- 11 -0.206718D+01 0.100D+00 -0.402D-01
- 12 -0.286729D+01 0.100D+00 0.538D-01
- 13 -0.115373D+01 0.100D+00 -0.402D-01
- 14 -0.276301D+00 0.100D+00 0.547D-01
- 15 0.151711D+01 0.100D+00 0.164D+00
- 16 -0.212689D+01 0.100D+00 -0.552D-03
- 17 -0.293842D+01 0.100D+00 0.128D+00
- 18 -0.150656D+01 0.100D+00 0.474D-01
- 19 -0.207217D+00 0.100D+00 0.593D-01
- 20 -0.280973D+01 0.100D+00 0.726D-01
- 21 -0.284790D+01 0.100D+00 0.304D-01
- 22 -0.289450D+01 0.100D+00 0.121D+00
- 23 -0.229119D+01 0.100D+00 0.526D-02
- 24 -0.179541D+01 0.100D+00 0.105D-01
- 25 0.835833D+00 0.100D+00 0.161D+00
- 26 0.733966D+00 0.100D+00 0.102D+00
- 27 0.894710D+00 0.100D+00 -0.410D-01
- 28 0.823405D+00 0.100D+00 0.283D-02
- 29 0.710657D+00 0.100D+00 0.101D+00
- 30 0.744071D+00 0.100D+00 0.843D-01
- 31 0.763443D+00 0.100D+00 -0.799D-02
- 32 0.773255D+00 0.100D+00 -0.397D-01
- 33 0.737261D+00 0.100D+00 0.465D-01
- 34 0.771979D+00 0.100D+00 0.143D+00
- 35 0.760042D+00 0.100D+00 -0.761D-02
- 36 0.987342D+00 0.100D+00 -0.658D-01
- 37 0.849616D+00 0.100D+00 0.982D-01
- 38 0.167822D+01 0.100D+00 0.105D+00
- 39 0.858532D+00 0.100D+00 -0.231D-01
- 40 0.195518D+01 0.100D+00 0.716D-02
- 41 -0.528198D+00 0.100D+00 0.245D+00
- 42 -0.973434D+00 0.100D+00 0.103D+00
- 43 0.208776D+00 0.100D+00 0.205D-01
- 44 -0.221534D+01 0.100D+00 -0.406D-01
- 45 -0.827568D+00 0.100D+00 0.202D+00
- 46 -0.648954D+00 0.100D+00 0.907D-01
- 47 -0.310657D+01 0.100D+00 -0.776D-01
- 48 -0.307374D+01 0.100D+00 0.175D-01
- 49 -0.293246D+01 0.100D+00 0.182D-01
- 50 -0.289183D+01 0.100D+00 0.128D+00
- 51 -0.299835D+01 0.100D+00 0.116D+00
- 52 0.177605D+01 0.100D+00 0.117D+00
- 53 -0.240482D+00 0.100D+00 0.273D-01
- 54 -0.131086D+01 0.100D+00 -0.149D+00
- 55 -0.308496D+01 0.100D+00 -0.169D+00
- 56 -0.286848D+01 0.100D+00 -0.982D-01
- 57 -0.300668D+01 0.100D+00 -0.147D+00
- 58 -0.307239D+01 0.100D+00 -0.153D-02
- 59 -0.277977D+01 0.100D+00 -0.121D-01
- 60 -0.191584D+01 0.100D+00 -0.788D-03
- 61 0.159819D+01 0.100D+00 -0.245D-01
- 62 0.217172D+01 0.100D+00 -0.140D-02
- 63 0.204030D+01 0.100D+00 0.772D-01
- 64 0.226397D+01 0.100D+00 -0.338D-01
- 65 0.224026D+01 0.100D+00 0.268D-01
- 66 0.226605D+01 0.100D+00 -0.320D-01
- 67 0.222066D+01 0.100D+00 0.500D-01
- 68 0.220959D+01 0.100D+00 0.393D-01
- 69 0.163068D+01 0.100D+00 -0.873D-01
- 70 0.201522D+01 0.100D+00 -0.132D+00
- 71 0.216256D+01 0.100D+00 0.416D-01
- 72 0.217611D+01 0.100D+00 -0.953D-01
- 73 0.178185D+01 0.100D+00 0.727D-02
- 74 0.163235D+01 0.100D+00 0.794D-01
- 75 0.163180D+01 0.100D+00 0.906D-01
- 76 0.219499D+01 0.100D+00 0.670D-01
- 77 0.216638D+01 0.100D+00 0.137D+00
- 78 0.228039D+01 0.100D+00 -0.161D-01
- 79 0.220837D+01 0.100D+00 0.169D+00
- 80 0.205290D+01 0.100D+00 0.108D+00
- 81 0.237789D+01 0.100D+00 -0.117D-01
- 82 0.195521D+01 0.100D+00 0.365D-01
- 83 0.232125D+01 0.100D+00 -0.387D-01
- 84 0.207561D+01 0.100D+00 0.158D+00
- 85 0.158588D+01 0.100D+00 -0.132D-01
- 86 0.158841D+01 0.100D+00 -0.112D+00
- 87 0.156623D+01 0.100D+00 -0.533D-01
- 88 0.157302D+01 0.100D+00 -0.828D-01
- 89 0.157121D+01 0.100D+00 -0.133D+00
- 90 0.159675D+01 0.100D+00 -0.106D+00
- 91 0.157894D+01 0.100D+00 -0.129D+00
- 92 0.157006D+01 0.100D+00 -0.236D-01
- 93 0.157180D+01 0.100D+00 -0.148D+00
- 94 0.157636D+01 0.100D+00 0.457D-01
- 95 0.159185D+01 0.100D+00 -0.223D-01
- 96 0.158165D+01 0.100D+00 -0.127D+00
- 97 0.158398D+01 0.100D+00 -0.318D-01
- 98 0.159530D+01 0.100D+00 0.253D-01
- 99 0.159295D+01 0.100D+00 -0.213D+00
- 100 0.164632D+01 0.100D+00 -0.211D+00
- 101 0.159054D+01 0.100D+00 0.445D-01
- 102 0.157447D+01 0.100D+00 0.125D+00
- 103 0.162094D+01 0.100D+00 0.211D+00
- 104 0.221230D+01 0.100D+00 0.195D+00
- 105 0.160679D+01 0.100D+00 -0.119D+00
- 106 0.206236D+01 0.100D+00 -0.867D-01
- 107 0.214712D+01 0.100D+00 0.481D-01
- 108 0.222133D+01 0.100D+00 -0.468D-01
- 109 0.221248D+01 0.100D+00 0.133D+00
- 110 0.227884D+01 0.100D+00 -0.789D-01
- 111 0.210860D+01 0.100D+00 0.957D-01
- 112 0.165238D+01 0.100D+00 -0.184D-01
- 113 0.157860D+01 0.100D+00 -0.115D+00
- 114 0.158189D+01 0.100D+00 -0.102D+00
- 115 0.177193D+01 0.100D+00 -0.214D-01
- 116 0.222538D+01 0.100D+00 -0.233D-01
- 117 0.233047D+01 0.100D+00 -0.498D-01
- 118 0.214708D+01 0.100D+00 0.348D-01
- 119 0.199945D+01 0.100D+00 -0.454D-01
- 120 0.223106D+01 0.100D+00 -0.130D-01
- 121 0.206737D+01 0.100D+00 0.265D-02
- 122 0.237369D+01 0.100D+00 0.122D-04
- 123 0.232350D+01 0.100D+00 -0.139D-03
- 124 0.182459D+01 0.100D+00 0.477D-02
- 125 0.248971D+01 0.100D+00 0.448D-02
- 126 0.252923D+01 0.100D+00 0.322D-03
- 127 0.286361D+01 0.100D+00 -0.845D-02
- 128 0.283298D+01 0.100D+00 -0.879D-02
- 129 0.260179D+01 0.100D+00 -0.313D-01
- 130 0.252980D+01 0.100D+00 0.142D-02
- 131 0.289267D+01 0.100D+00 0.507D-02
- 132 0.300950D+01 0.100D+00 0.247D-03
- 133 0.291606D+01 0.100D+00 0.150D-02
- 134 0.286353D+01 0.100D+00 0.106D-02
- 135 0.185300D+01 0.100D+00 0.418D-02
- 136 0.255085D+01 0.100D+00 0.177D-02
- 137 0.286970D+01 0.100D+00 -0.999D-02
- 138 0.270151D+01 0.100D+00 0.847D-02
- 139 0.202223D+01 0.100D+00 0.165D-01
- 140 0.289000D+01 0.100D+00 -0.154D-02
- 141 0.231821D+01 0.100D+00 -0.520D-03
- 142 0.244098D+01 0.100D+00 -0.217D-01
- 143 0.301359D+01 0.100D+00 0.109D-01
- 144 0.226243D+01 0.100D+00 -0.358D-02
- 145 0.252581D+01 0.100D+00 0.120D-02
- 146 0.246226D+01 0.100D+00 -0.614D-03
- 147 0.216331D+01 0.100D+00 0.152D-02
- 148 0.229432D+01 0.100D+00 -0.848D-04
- 149 0.243421D+01 0.100D+00 -0.382D-03
- 150 0.225206D+01 0.100D+00 -0.142D-02
- 151 0.283667D+01 0.100D+00 0.124D-01
- 152 0.231850D+01 0.100D+00 -0.911D-04
- 153 0.222634D+01 0.100D+00 0.765D-04
- 154 0.244266D+01 0.100D+00 -0.137D-01
- 155 0.237971D+01 0.100D+00 0.140D-01
- 156 0.232588D+01 0.100D+00 0.272D-02
- 157 0.206419D+01 0.100D+00 0.497D-01
- 158 0.220372D+01 0.100D+00 0.109D-02
- 159 0.234585D+01 0.100D+00 -0.120D-03
- 160 0.275393D+01 0.100D+00 0.224D-03
- 161 0.272459D+01 0.100D+00 -0.765D-04
- 162 0.294914D+01 0.100D+00 -0.200D-01
- 163 0.232306D+01 0.100D+00 0.100D-02
- 164 0.160742D+01 0.100D+00 0.467D-02
- 165 0.257111D+01 0.100D+00 -0.506D-01
- 166 0.307935D+01 0.100D+00 -0.533D-01
- 167 0.260230D+01 0.100D+00 0.147D-01
- 168 0.255142D+01 0.100D+00 -0.344D-02
- 169 0.254328D+01 0.100D+00 0.505D-05
- 170 0.226364D+01 0.100D+00 -0.102D-03
- 171 0.242144D+01 0.100D+00 -0.105D-01
- 172 0.265952D+01 0.100D+00 0.452D-02
- 173 0.282694D+01 0.100D+00 -0.126D-02
- 174 0.292289D+01 0.100D+00 -0.302D-01
- 175 0.277642D+01 0.100D+00 0.106D-03
- 176 0.288043D+01 0.100D+00 -0.104D-01
- 177 0.238326D+01 0.100D+00 0.556D-02
- 178 0.245504D+01 0.100D+00 -0.442D-02
- 179 -0.130592D+01 0.100D+00 0.108D-03
- 180 -0.160070D+01 0.100D+00 0.182D-02
- 181 -0.128735D+01 0.100D+00 0.141D-01
- 182 -0.180402D+01 0.100D+00 0.508D-03
- 183 -0.128873D+01 0.100D+00 -0.721D-03
- 184 -0.281663D+00 0.100D+00 -0.598D-02
- 185 -0.274294D+01 0.100D+00 0.135D-02
- 186 0.335270D+00 0.100D+00 -0.406D-01
- 187 -0.134239D+01 0.100D+00 0.592D-03
- 188 -0.203147D+01 0.100D+00 0.725D-03
- 189 -0.116734D+01 0.100D+00 -0.223D-03
- 190 -0.239769D+01 0.100D+00 -0.761D-02
- 191 -0.492317D+00 0.100D+00 0.359D-03
- 192 0.104430D+01 0.100D+00 0.376D-02
- 193 -0.151572D+01 0.100D+00 -0.406D-03
- 194 0.306277D+01 0.100D+00 -0.645D-03
- 195 -0.161269D+01 0.100D+00 0.531D-02
- 196 0.337900D+00 0.100D+00 -0.810D-02
- 197 -0.464068D+00 0.100D+00 -0.907D-03
- 198 -0.119003D+01 0.100D+00 -0.670D-03
- 199 -0.251719D+01 0.100D+00 0.899D-02
- 200 -0.173265D+01 0.100D+00 0.156D-01
- 201 -0.135936D+01 0.100D+00 0.180D-02
- 202 -0.141273D+01 0.100D+00 0.885D-03
- 203 -0.239579D+01 0.100D+00 -0.296D-02
- 204 -0.130632D+01 0.100D+00 0.161D-02
- 205 -0.892999D+00 0.100D+00 0.207D-03
- 206 -0.187155D+01 0.100D+00 -0.586D-03
- 207 -0.132546D+01 0.100D+00 0.302D-02
- 208 -0.825237D+00 0.100D+00 -0.374D-03
- 209 -0.872194D+00 0.100D+00 0.569D-03
- 210 -0.131440D+01 0.100D+00 0.960D-04
- 211 -0.197055D+01 0.100D+00 -0.664D-02
- 212 0.215205D+01 0.100D+00 -0.939D-03
- 213 -0.156857D+01 0.100D+00 0.540D-03
- 214 -0.152110D+01 0.100D+00 0.375D-02
- 215 -0.129572D+01 0.100D+00 -0.243D-02
- 216 -0.266686D+01 0.100D+00 -0.373D-04
- 217 0.359583D-01 0.100D+00 -0.333D-03
- 218 -0.765342D+00 0.100D+00 0.445D-04
- 219 -0.550630D+00 0.100D+00 0.252D-02
- 220 -0.755418D-01 0.100D+00 -0.841D-03
- 221 -0.156552D+01 0.100D+00 -0.278D-01
- 222 -0.194303D+01 0.100D+00 -0.331D-01
- 223 -0.876608D+00 0.100D+00 -0.608D-03
- 224 -0.309787D+01 0.100D+00 -0.451D-01
- 225 0.599841D+00 0.100D+00 0.219D-02
- 226 -0.200678D+01 0.100D+00 0.189D-03
- 227 -0.131352D+01 0.100D+00 -0.325D-03
- 228 -0.126750D+01 0.100D+00 0.108D-02
- 229 -0.236307D+01 0.100D+00 -0.150D-01
- 230 0.371724D-01 0.100D+00 0.193D-02
- 231 -0.309706D+01 0.100D+00 -0.379D-02
- 232 0.266539D-02 0.100D+00 0.112D-01
- 233 0.947273D+00 0.100D+00 0.500D-02
- 234 -0.265572D+01 0.100D+00 -0.193D-02
- 235 -0.265500D+01 0.100D+00 -0.232D-02
-
-Virtual-chain energies:
-
-EVDW= 9.872183E+13 WEIGHT= 1.000000D+00 (SC-SC)
-EVDW2= 5.976627E+05 WEIGHT= 2.736840D+00 (SC-p)
-EES= -6.338222E+03 WEIGHT= 6.833000D-02 (p-p)
-EVDWPP= 6.261113E+07 WEIGHT= 6.833000D-02 (p-p VDW)
-ESTR= 1.602682E-26 WEIGHT= 1.000000D+00 (stretching)
-EBE= -9.819108E+01 WEIGHT= 4.155260D+00 (bending)
-ESC= 1.192753E+02 WEIGHT= 1.676100D-01 (SC local)
-ETORS= 4.939912E+01 WEIGHT= 2.995460D+00 (torsional)
-ETORSD= -3.862015E+00 WEIGHT= 2.897200D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -1.212813E+03 WEIGHT= 1.989890D+00 (multi-body)
-ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
-EELLO= -2.131970E+02 WEIGHT= 1.600720D+00 (electrostatic-local)
-ETURN3= 7.289407E+01 WEIGHT= 2.363510D+00 (turns, 3rd order)
-ETURN4= 4.140027E+00 WEIGHT= 1.340510D+00 (turns, 4th order)
-ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
-ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
-EDIHC= 0.000000E+00 (dihedral angle constraints)
-ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
-UCONST= 0.000000E+00 (Constraint energy)
-EDFAD= 6.953188-310 (DFA distance energy)
-EDFAT= 1.976263-323 (DFA torsion energy)
-EDFAN= 8.487983-314 (DFA NCa energy)
-EDFAB= 6.953144-310 (DFA Beta energy)
-ETOT= 9.872183E+13 (total)
-
-Geometry of the virtual chain.
- Res d Theta Gamma Dsc Alpha Beta
-D 1 0.000 0.000 0.000 0.000 0.000 0.000
-MET 2 3.800 0.000 0.000 2.142 136.002 -74.824
-THR 3 3.800 91.569 0.000 1.393 133.127 -91.713
-PRO 4 3.800 124.430 60.803 1.345 104.541 -73.760
-ALA 5 3.800 116.901 -77.159 0.743 142.650 -103.363
-VAL 6 3.800 129.716 -131.530 1.410 144.914 -73.839
-THR 7 3.800 128.357 -114.925 1.393 164.073 -16.138
-THR 8 3.800 129.835 -160.763 1.393 162.318 -157.159
-TYR 9 3.800 127.235 -135.724 2.484 149.072 19.210
-LYS 10 3.800 126.600 -161.356 2.541 144.947 -76.913
-LEU 11 3.800 93.431 -165.436 1.939 165.738 -116.395
-VAL 12 3.800 115.463 24.732 1.410 172.432 -66.884
-ILE 13 3.800 123.905 -149.741 1.776 167.078 -137.378
-ASN 14 3.800 124.682 -118.441 1.684 164.068 -28.208
-GLY 15 3.800 102.092 -164.284 0.000 180.000 180.000
-LYS 16 3.800 93.527 -66.104 2.541 106.169 59.834
-THR 17 3.800 93.495 -15.831 1.393 146.153 -86.844
-LEU 18 3.800 125.763 86.924 1.939 164.422 175.484
-LYS 19 3.800 124.124 -121.862 2.541 154.785 -92.401
-GLY 20 3.800 130.657 -168.359 0.000 180.000 180.000
-GLU 21 3.800 126.530 -86.320 2.254 115.865 19.360
-THR 22 3.800 117.622 -11.873 1.393 165.585 -26.589
-THR 23 3.800 136.243 -160.986 1.393 132.824 -68.184
-THR 24 3.800 112.025 -163.173 1.393 139.858 -144.224
-LYS 25 3.800 132.998 -165.843 2.541 172.666 -99.274
-ALA 26 3.800 118.924 -131.275 0.743 129.627 -77.885
-VAL 27 3.800 90.864 -102.869 1.410 144.718 -80.944
-ASP 28 3.800 91.009 47.890 1.709 141.077 -137.269
-ALA 29 3.800 89.738 42.053 0.743 123.948 -74.846
-GLU 30 3.800 90.128 51.263 2.254 131.455 -51.165
-THR 31 3.800 90.024 -37.285 1.393 139.470 -107.232
-ALA 32 3.800 91.487 40.718 0.743 129.033 -75.943
-GLU 33 3.800 90.467 42.632 2.254 162.529 -47.283
-LYS 34 3.800 89.958 43.742 2.541 132.840 -49.973
-ALA 35 3.800 90.057 44.304 0.743 127.560 -75.309
-PHE 36 3.800 90.319 42.242 2.299 139.954 -112.904
-LYS 37 3.800 91.206 44.231 2.541 136.348 123.303
-GLN 38 3.800 90.622 43.547 2.240 133.263 -89.872
-TYR 39 3.800 90.755 56.571 2.484 118.269 -87.153
-ALA 40 3.800 91.404 48.679 0.743 126.264 -74.239
-ASN 41 3.800 91.269 96.155 1.684 134.408 -152.800
-ASP 42 3.800 94.327 49.190 1.709 157.788 2.060
-ASN 43 3.800 91.131 112.023 1.684 156.108 -43.851
-GLY 44 3.800 90.211 -30.263 0.000 180.000 180.000
-VAL 45 3.800 92.873 -55.774 1.410 168.973 -31.549
-ASP 46 3.800 126.755 11.962 1.709 133.101 -4.328
-GLY 47 3.800 92.062 -126.930 0.000 180.000 180.000
-VAL 48 3.800 118.165 -47.416 1.410 92.098 -89.698
-TRP 49 3.800 123.021 -37.182 2.605 147.314 -111.327
-THR 50 3.800 127.273 -177.994 1.393 176.434 -50.226
-TYR 51 3.800 126.765 -176.112 2.484 149.101 -177.495
-ASP 52 3.800 130.568 -168.018 1.709 146.186 34.368
-ASP 53 3.800 120.814 -165.690 1.709 145.719 -114.980
-ALA 54 3.800 94.674 -171.793 0.743 129.697 -75.259
-THR 55 3.800 90.447 101.760 1.393 138.738 -72.622
-LYS 56 3.800 90.636 -13.779 2.541 152.379 -135.394
-THR 57 3.800 101.524 -75.106 1.393 161.972 2.130
-PHE 58 3.800 127.505 -176.755 2.299 167.470 -177.449
-THR 59 3.800 133.526 -164.352 1.393 159.077 0.153
-VAL 60 3.800 123.019 -172.270 1.410 165.036 54.275
-THR 61 3.800 114.560 -176.035 1.393 136.551 -152.162
-GLU 62 3.800 127.830 -159.269 2.254 140.663 -152.120
-D 63 3.800 118.452 -109.769 0.000 180.000 180.000
-SUMSL return code: 4
-# of energy evaluations: 572
-# of energy evaluations/sec: 0.000
-CG processor 0 is finishing work.
- Total wall clock time 3.48828125000000 sec
projects / unres.git / blobdiff