--- /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
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+ 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)
+
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+ 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