--- /dev/null
+--------------------------------------------------------------------------------
+ FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file : protA.inp
+ Output file : protA.out_LJ000
+
+ Sidechain potential file : ../../../../../PARAM/scinter_LJ.parm
+ SCp potential file : ../../../../../PARAM/scp.parm
+ Electrostatic potential file : ../../../../../PARAM/electr.parm
+ Cumulant coefficient file : ../../../../../PARAM/fourier_GAP.parm
+ Torsional parameter file : ../../../../../PARAM/torsion_cryst.parm
+ Double torsional parameter file :
+ ../../../../../PARAM/torsion_double_631Gdp.parm
+ SCCOR parameter file : ../../../../../PARAM/rotcorr_AM1.parm
+ Bond & inertia constant file : ../../../../../PARAM/bond.parm
+ Bending parameter file : ../../../../../PARAM/thetaml.5parm
+ Rotamer parameter file : ../../../../../PARAM/scgauss.parm
+ Threading database : ../../../../../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 LJ , 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= -3059742
+ ran_num 0.273754117333397
+RMSDBC = 3.0
+RMSDBC1 = 0.5
+RMSDBC1MAX = 1.5
+DRMS = 0.1
+RMSDBCM = 3.0
+Time limit (min): 960.0
+ RESCALE_MODE 1
+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= 1.000000 (SC-p)
+WELEC= 1.500000 (p-p electr)
+WVDWPP= 1.500000 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 0.103840 (bending)
+WSCLOC= 0.103840 (SC local)
+WTOR= 0.086170 (torsional)
+WTORD= 0.000000 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.000000 (multi-body 3-rd order)
+WCORR4= 1.500000 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 1.000000 (back-scloc correlation)
+WTURN3= 0.000000 (turns, 3rd order)
+WTURN4= 0.000000 (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= 1.000000 (SC-p)
+WELEC= 2.571429 (p-p electr)
+WVDWPP= 1.500000 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 0.103840 (bending)
+WSCLOC= 0.103840 (SC local)
+WTOR= 0.147720 (torsional)
+WTORD= 0.000000 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.000000 (multi-body 3-rd order)
+WCORR4= 1.616968 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 1.714286 (back-scloc correlatkion)
+WTURN3= 0.000000 (turns, 3rd order)
+WTURN4= 0.000000 (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 13 1
+ 3 13 1
+ 4 14 1
+ 5 9 1
+ 6 3 1
+ 7 8 1
+ 8 15 1
+ 9 4 1
+ 10 5 1
+ 11 17 1
+ 12 5 1
+ 13 20 2
+ 14 14 1
+ 15 5 1
+ 16 14 1
+ 17 15 1
+ 18 15 1
+ 19 13 1
+ 20 18 1
+ 21 14 1
+ 22 10 1
+ 23 3 1
+ 24 4 1
+ 25 13 1
+ 26 12 1
+ 27 5 1
+ 28 19 1
+ 29 16 1
+ 30 16 1
+ 31 20 2
+ 32 12 1
+ 33 13 1
+ 34 12 1
+ 35 9 1
+ 36 14 1
+ 37 5 1
+ 38 5 1
+ 39 9 1
+ 40 15 1
+ 41 9 1
+ 42 19 1
+ 43 19 1
+ 44 5 1
+ 45 14 1
+ 46 16 1
+ 47 9 1
+ ns= 0 iss:
+Boundaries in phi angle sampling:
+D 1 -180.0 180.0
+GLN 2 -180.0 180.0
+GLN 3 -180.0 180.0
+ASN 4 -180.0 180.0
+ALA 5 -180.0 180.0
+PHE 6 -180.0 180.0
+TYR 7 -180.0 180.0
+GLU 8 -180.0 180.0
+ILE 9 -180.0 180.0
+LEU 10 -180.0 180.0
+HIS 11 -180.0 180.0
+LEU 12 -180.0 180.0
+PRO 13 -180.0 180.0
+ASN 14 -180.0 180.0
+LEU 15 -180.0 180.0
+ASN 16 -180.0 180.0
+GLU 17 -180.0 180.0
+GLU 18 -180.0 180.0
+GLN 19 -180.0 180.0
+ARG 20 -180.0 180.0
+ASN 21 -180.0 180.0
+GLY 22 -180.0 180.0
+PHE 23 -180.0 180.0
+ILE 24 -180.0 180.0
+GLN 25 -180.0 180.0
+SER 26 -180.0 180.0
+LEU 27 -180.0 180.0
+LYS 28 -180.0 180.0
+ASP 29 -180.0 180.0
+ASP 30 -180.0 180.0
+PRO 31 -180.0 180.0
+SER 32 -180.0 180.0
+GLN 33 -180.0 180.0
+SER 34 -180.0 180.0
+ALA 35 -180.0 180.0
+ASN 36 -180.0 180.0
+LEU 37 -180.0 180.0
+LEU 38 -180.0 180.0
+ALA 39 -180.0 180.0
+GLU 40 -180.0 180.0
+ALA 41 -180.0 180.0
+LYS 42 -180.0 180.0
+LYS 43 -180.0 180.0
+LEU 44 -180.0 180.0
+ASN 45 -180.0 180.0
+ASP 46 -180.0 180.0
+ALA 47 -180.0 180.0
+D 48 -180.0 180.0
+ NZ_START= 2 NZ_END= 47
+ 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
+GLN 2 3.800 0.000 0.000 2.240 125.231 -56.771
+GLN 3 3.800 92.422 0.000 2.240 164.979 -160.455
+ASN 4 3.800 94.654 102.663 1.684 107.681 -80.278
+ALA 5 3.800 95.394 51.388 0.743 127.497 -73.910
+PHE 6 3.800 92.468 38.789 2.299 124.280 -26.855
+TYR 7 3.800 91.990 45.538 2.484 151.427 6.754
+GLU 8 3.800 90.142 45.167 2.254 115.358 -61.732
+ILE 9 3.800 88.963 46.966 1.776 133.666 -101.682
+LEU 10 3.800 89.861 49.456 1.939 138.585 140.128
+HIS 11 3.800 89.504 43.668 2.113 77.934 -100.285
+LEU 12 3.800 85.177 57.088 1.939 123.131 -73.525
+PRO 13 3.800 90.529 63.162 1.345 104.010 -119.457
+ASN 14 3.800 90.662 149.401 1.684 98.795 -83.730
+LEU 15 3.800 94.694 77.978 1.939 139.791 -40.442
+ASN 16 3.800 93.996 90.459 1.684 152.520 -41.910
+GLU 17 3.800 98.265 -57.812 2.254 124.364 118.806
+GLU 18 3.800 92.330 -145.431 2.254 139.188 -83.184
+GLN 19 3.800 91.230 56.267 2.240 120.042 -64.764
+ARG 20 3.800 91.899 46.999 3.020 176.515 -160.347
+ASN 21 3.800 93.766 39.835 1.684 142.631 -151.412
+GLY 22 3.800 93.274 49.797 0.000 0.000 0.000
+PHE 23 3.800 95.600 40.322 2.299 108.184 -87.589
+ILE 24 3.800 94.753 36.892 1.776 166.279 169.892
+GLN 25 3.800 90.829 43.222 2.240 101.254 -148.477
+SER 26 3.800 87.701 53.948 1.150 104.111 -73.573
+LEU 27 3.800 86.635 53.141 1.939 112.394 -13.366
+LYS 28 3.800 90.453 52.544 2.541 143.243 -110.289
+ASP 29 3.800 90.879 49.231 1.709 142.251 -129.944
+ASP 30 3.800 92.500 45.147 1.709 110.789 -86.556
+PRO 31 3.800 100.221 39.526 1.345 100.904 -129.033
+SER 32 3.800 92.959 170.411 1.150 113.336 -78.525
+GLN 33 3.800 93.251 62.808 2.240 91.410 -27.146
+SER 34 3.800 92.622 52.160 1.150 113.337 -72.440
+ALA 35 3.800 94.520 122.246 0.743 129.021 -76.111
+ASN 36 3.800 93.727 54.700 1.684 111.754 -82.144
+LEU 37 3.800 94.349 44.368 1.939 152.707 -19.960
+LEU 38 3.800 92.040 36.912 1.939 158.815 -159.617
+ALA 39 3.800 88.121 51.756 0.743 128.137 -76.579
+GLU 40 3.800 89.570 51.316 2.254 122.143 -39.455
+ALA 41 3.800 89.934 41.701 0.743 130.413 -77.100
+LYS 42 3.800 89.729 47.796 2.541 141.127 -141.273
+LYS 43 3.800 90.353 49.131 2.541 127.689 -40.557
+LEU 44 3.800 89.474 45.910 1.939 139.347 -92.346
+ASN 45 3.800 89.339 45.653 1.684 121.886 -134.151
+ASP 46 3.800 87.863 63.931 1.709 101.980 -80.736
+ALA 47 3.800 92.081 49.298 0.743 128.593 -76.946
+D 48 3.800 92.568 98.934 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= -1.157927E+02 WEIGHT= 1.000000D+00 (SC-SC)
+EVDW2= 1.766157E+02 WEIGHT= 1.000000D+00 (SC-p)
+EES= -6.503150E+01 WEIGHT= 2.571429D+00 (p-p)
+EVDWPP= -2.542818E+01 WEIGHT= 1.500000D+00 (p-p VDW)
+ESTR= 1.140767E-26 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.027936E+02 WEIGHT= 1.038400D-01 (bending)
+ESC= 7.971537E+01 WEIGHT= 1.038400D-01 (SC local)
+ETORS= 4.774222E+01 WEIGHT= 1.477200D-01 (torsional)
+ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional)
+EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -4.781431E+01 WEIGHT= 1.616968D+00 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local)
+ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order)
+ETURN4= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
+ESCCOR= 6.411128E+00 WEIGHT= 1.714286D+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= 6.953316-310 (DFA distance energy)
+EDFAT= 3.159222-317 (DFA torsion energy)
+EDFAN= 6.422853-323 (DFA NCa energy)
+EDFAB= 3.800000E+00 (DFA Beta energy)
+ETOT= -2.062109E+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 0.179180D+01 0.100D+00
+ 2 0.896895D+00 0.100D+00
+ 3 0.676994D+00 0.100D+00
+ 4 0.794790D+00 0.100D+00
+ 5 0.788313D+00 0.100D+00
+ 6 0.819710D+00 0.100D+00
+ 7 0.863179D+00 0.100D+00
+ 8 0.762156D+00 0.100D+00
+ 9 0.996377D+00 0.100D+00
+ 10 0.110239D+01 0.100D+00
+ 11 0.260754D+01 0.100D+00
+ 12 0.136098D+01 0.100D+00
+ 13 0.157881D+01 0.100D+00
+ 14 -0.100901D+01 0.100D+00
+ 15 -0.253826D+01 0.100D+00
+ 16 0.982053D+00 0.100D+00
+ 17 0.820293D+00 0.100D+00
+ 18 0.695252D+00 0.100D+00
+ 19 0.869118D+00 0.100D+00
+ 20 0.703750D+00 0.100D+00
+ 21 0.643892D+00 0.100D+00
+ 22 0.754361D+00 0.100D+00
+ 23 0.941572D+00 0.100D+00
+ 24 0.927485D+00 0.100D+00
+ 25 0.917068D+00 0.100D+00
+ 26 0.859238D+00 0.100D+00
+ 27 0.787957D+00 0.100D+00
+ 28 0.689854D+00 0.100D+00
+ 29 0.297423D+01 0.100D+00
+ 30 0.109620D+01 0.100D+00
+ 31 0.910355D+00 0.100D+00
+ 32 0.213359D+01 0.100D+00
+ 33 0.954699D+00 0.100D+00
+ 34 0.774371D+00 0.100D+00
+ 35 0.644232D+00 0.100D+00
+ 36 0.903316D+00 0.100D+00
+ 37 0.895624D+00 0.100D+00
+ 38 0.727827D+00 0.100D+00
+ 39 0.834201D+00 0.100D+00
+ 40 0.857496D+00 0.100D+00
+ 41 0.801286D+00 0.100D+00
+ 42 0.796797D+00 0.100D+00
+ 43 0.111581D+01 0.100D+00
+ 44 0.860407D+00 0.100D+00
+ 45 0.172673D+01 0.100D+00
+ 46 0.161308D+01 0.100D+00
+ 47 0.165202D+01 0.100D+00
+ 48 0.166494D+01 0.100D+00
+ 49 0.161387D+01 0.100D+00
+ 50 0.160553D+01 0.100D+00
+ 51 0.157328D+01 0.100D+00
+ 52 0.155270D+01 0.100D+00
+ 53 0.156837D+01 0.100D+00
+ 54 0.156214D+01 0.100D+00
+ 55 0.148662D+01 0.100D+00
+ 56 0.158003D+01 0.100D+00
+ 57 0.158235D+01 0.100D+00
+ 58 0.165272D+01 0.100D+00
+ 59 0.164054D+01 0.100D+00
+ 60 0.171504D+01 0.100D+00
+ 61 0.161146D+01 0.100D+00
+ 62 0.159226D+01 0.100D+00
+ 63 0.160394D+01 0.100D+00
+ 64 0.163653D+01 0.100D+00
+ 65 0.162793D+01 0.100D+00
+ 66 0.166853D+01 0.100D+00
+ 67 0.165376D+01 0.100D+00
+ 68 0.158526D+01 0.100D+00
+ 69 0.153067D+01 0.100D+00
+ 70 0.151207D+01 0.100D+00
+ 71 0.157871D+01 0.100D+00
+ 72 0.158613D+01 0.100D+00
+ 73 0.161443D+01 0.100D+00
+ 74 0.174919D+01 0.100D+00
+ 75 0.162244D+01 0.100D+00
+ 76 0.162754D+01 0.100D+00
+ 77 0.161655D+01 0.100D+00
+ 78 0.164968D+01 0.100D+00
+ 79 0.163585D+01 0.100D+00
+ 80 0.164669D+01 0.100D+00
+ 81 0.160641D+01 0.100D+00
+ 82 0.153799D+01 0.100D+00
+ 83 0.156328D+01 0.100D+00
+ 84 0.156964D+01 0.100D+00
+ 85 0.156606D+01 0.100D+00
+ 86 0.157696D+01 0.100D+00
+ 87 0.156161D+01 0.100D+00
+ 88 0.155926D+01 0.100D+00
+ 89 0.153349D+01 0.100D+00
+ 90 0.160711D+01 0.100D+00
+ 91 0.161562D+01 0.100D+00
+ 92 0.218569D+01 0.100D+00
+ 93 0.287943D+01 0.100D+00
+ 94 0.187938D+01 0.100D+00
+ 95 0.222524D+01 0.100D+00
+ 96 0.216910D+01 0.100D+00
+ 97 0.264289D+01 0.100D+00
+ 98 0.201338D+01 0.100D+00
+ 99 0.233291D+01 0.100D+00
+ 100 0.241877D+01 0.100D+00
+ 101 0.136020D+01 0.100D+00
+ 102 0.214904D+01 0.100D+00
+ 103 0.181532D+01 0.100D+00
+ 104 0.172430D+01 0.100D+00
+ 105 0.243981D+01 0.100D+00
+ 106 0.266197D+01 0.100D+00
+ 107 0.217056D+01 0.100D+00
+ 108 0.242928D+01 0.100D+00
+ 109 0.209513D+01 0.100D+00
+ 110 0.308077D+01 0.100D+00
+ 111 0.248937D+01 0.100D+00
+ 112 0.188817D+01 0.100D+00
+ 113 0.290211D+01 0.100D+00
+ 114 0.176722D+01 0.100D+00
+ 115 0.181708D+01 0.100D+00
+ 116 0.196164D+01 0.100D+00
+ 117 0.250006D+01 0.100D+00
+ 118 0.248275D+01 0.100D+00
+ 119 0.193364D+01 0.100D+00
+ 120 0.176111D+01 0.100D+00
+ 121 0.197809D+01 0.100D+00
+ 122 0.159541D+01 0.100D+00
+ 123 0.197810D+01 0.100D+00
+ 124 0.225185D+01 0.100D+00
+ 125 0.195048D+01 0.100D+00
+ 126 0.266524D+01 0.100D+00
+ 127 0.277185D+01 0.100D+00
+ 128 0.223640D+01 0.100D+00
+ 129 0.213180D+01 0.100D+00
+ 130 0.227614D+01 0.100D+00
+ 131 0.246312D+01 0.100D+00
+ 132 0.222859D+01 0.100D+00
+ 133 0.243206D+01 0.100D+00
+ 134 0.212731D+01 0.100D+00
+ 135 0.177989D+01 0.100D+00
+ 136 0.224436D+01 0.100D+00
+ 137 -0.990843D+00 0.100D+00
+ 138 -0.280048D+01 0.100D+00
+ 139 -0.140112D+01 0.100D+00
+ 140 -0.128998D+01 0.100D+00
+ 141 -0.468708D+00 0.100D+00
+ 142 0.117878D+00 0.100D+00
+ 143 -0.107743D+01 0.100D+00
+ 144 -0.177469D+01 0.100D+00
+ 145 0.244569D+01 0.100D+00
+ 146 -0.175030D+01 0.100D+00
+ 147 -0.128326D+01 0.100D+00
+ 148 -0.208491D+01 0.100D+00
+ 149 -0.146136D+01 0.100D+00
+ 150 -0.705844D+00 0.100D+00
+ 151 -0.731473D+00 0.100D+00
+ 152 0.207355D+01 0.100D+00
+ 153 -0.145183D+01 0.100D+00
+ 154 -0.113034D+01 0.100D+00
+ 155 -0.279859D+01 0.100D+00
+ 156 -0.264264D+01 0.100D+00
+ 157 -0.152871D+01 0.100D+00
+ 158 0.296517D+01 0.100D+00
+ 159 -0.259141D+01 0.100D+00
+ 160 -0.128409D+01 0.100D+00
+ 161 -0.233284D+00 0.100D+00
+ 162 -0.192491D+01 0.100D+00
+ 163 -0.226795D+01 0.100D+00
+ 164 -0.151068D+01 0.100D+00
+ 165 -0.225205D+01 0.100D+00
+ 166 -0.137052D+01 0.100D+00
+ 167 -0.473782D+00 0.100D+00
+ 168 -0.126431D+01 0.100D+00
+ 169 -0.132839D+01 0.100D+00
+ 170 -0.143368D+01 0.100D+00
+ 171 -0.348373D+00 0.100D+00
+ 172 -0.278583D+01 0.100D+00
+ 173 -0.133655D+01 0.100D+00
+ 174 -0.688616D+00 0.100D+00
+ 175 -0.134566D+01 0.100D+00
+ 176 -0.246568D+01 0.100D+00
+ 177 -0.707862D+00 0.100D+00
+ 178 -0.161175D+01 0.100D+00
+ 179 -0.234137D+01 0.100D+00
+ 180 -0.140911D+01 0.100D+00
+ 181 -0.134297D+01 0.100D+00
+
+ it nf f reldf preldf reldx stppar d*step npreldf
+
+ 0 1 -0.206D+03
+ 2 5 -0.207D+03 0.32D-02 0.37D-02 0.3D-03 0.2D+01 0.5D-03 0.46D+04
+ 4 9 -0.212D+03 0.20D-01 0.26D-01 0.3D-02 0.2D+01 0.8D-02 0.36D+04
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+ 836 1240 -0.238D+03 0.25D-05 0.44D-05 0.8D-03 0.2D+01 0.1D-02 0.29D-03
+ 838 1242 -0.238D+03 0.97D-06 0.38D-05 0.6D-03 0.2D+01 0.1D-02 0.29D-03
+ 840 1244 -0.238D+03 0.25D-05 0.41D-05 0.6D-03 0.2D+01 0.1D-02 0.32D-03
+ 842 1250 -0.238D+03 0.22D-06 0.43D-06 0.3D-05 0.5D+01 0.6D-05 0.22D-03
+ 844 1252 -0.238D+03 0.14D-06 0.15D-06 0.7D-05 0.2D+01 0.1D-04 0.26D-03
+ 846 1254 -0.238D+03 0.24D-06 0.25D-06 0.3D-04 0.2D+01 0.5D-04 0.23D-03
+ 848 1259 -0.238D+03 0.18D-05 0.62D-05 0.7D-03 0.2D+01 0.2D-02 0.26D-03
+ 850 1265 -0.238D+03 0.16D-06 0.17D-06 0.3D-05 0.3D+01 0.6D-05 0.46D-03
+ 852 1267 -0.238D+03 0.24D-06 0.25D-06 0.1D-04 0.2D+01 0.2D-04 0.46D-03
+ 854 1273 -0.238D+03 0.39D-05 0.64D-05 0.9D-03 0.2D+01 0.2D-02 0.39D-03
+ 856 1275 -0.238D+03 0.77D-06 0.69D-05 0.1D-02 0.2D+01 0.2D-02 0.30D-03
+ 858 1277 -0.238D+03 0.33D-05 0.75D-05 0.1D-02 0.2D+01 0.2D-02 0.37D-03
+ 860 1283 -0.238D+03 0.20D-05 0.39D-05 0.9D-05 0.3D+01 0.2D-04 0.29D-03
+ 862 1285 -0.238D+03 0.24D-06 0.27D-06 0.3D-04 0.2D+01 0.4D-04 0.29D-03
+ 864 1289 -0.238D+03 0.19D-05 0.27D-05 0.4D-03 0.2D+01 0.6D-03 0.18D-03
+ 866 1291 -0.238D+03 0.17D-05 0.23D-05 0.3D-03 0.2D+01 0.6D-03 0.21D-03
+ 868 1293 -0.238D+03 0.96D-06 0.16D-05 0.5D-03 0.2D+01 0.6D-03 0.14D-03
+ 870 1295 -0.238D+03 0.11D-05 0.22D-05 0.4D-03 0.2D+01 0.6D-03 0.15D-03
+ 872 1297 -0.238D+03 0.98D-06 0.16D-05 0.5D-03 0.2D+01 0.6D-03 0.10D-03
+
+ ***** relative function convergence *****
+
+ function -0.238139D+03 reldx 0.481D-03
+ func. evals 1297 grad. evals 873
+ preldf 0.165D-05 npreldf 0.998D-04
+
+ i final x(i) d(i) g(i)
+
+ 1 0.219674D+01 0.100D+00 -0.265D-01
+ 2 0.745800D+00 0.100D+00 -0.739D-02
+ 3 0.851812D+00 0.100D+00 0.411D-01
+ 4 0.712388D+00 0.100D+00 -0.286D-01
+ 5 0.812851D+00 0.100D+00 0.485D-01
+ 6 0.777024D+00 0.100D+00 0.142D-01
+ 7 0.790818D+00 0.100D+00 0.125D-02
+ 8 0.832152D+00 0.100D+00 0.415D-01
+ 9 0.833819D+00 0.100D+00 0.570D-01
+ 10 0.888543D+00 0.100D+00 -0.443D-01
+ 11 0.221510D+01 0.100D+00 -0.241D-01
+ 12 0.125903D+01 0.100D+00 -0.172D-01
+ 13 0.166665D+01 0.100D+00 -0.193D+00
+ 14 -0.112858D+01 0.100D+00 -0.134D+00
+ 15 -0.228604D+01 0.100D+00 -0.758D-01
+ 16 0.912555D+00 0.100D+00 -0.171D+00
+ 17 0.767403D+00 0.100D+00 -0.522D-01
+ 18 0.806857D+00 0.100D+00 0.215D-01
+ 19 0.794129D+00 0.100D+00 -0.178D+00
+ 20 0.800709D+00 0.100D+00 -0.138D+00
+ 21 0.767105D+00 0.100D+00 -0.273D+00
+ 22 0.842734D+00 0.100D+00 -0.678D-01
+ 23 0.756787D+00 0.100D+00 0.525D-01
+ 24 0.737012D+00 0.100D+00 -0.107D+00
+ 25 0.845101D+00 0.100D+00 -0.207D+00
+ 26 0.758342D+00 0.100D+00 -0.319D-02
+ 27 0.736278D+00 0.100D+00 0.222D+00
+ 28 0.671637D+00 0.100D+00 -0.234D+00
+ 29 0.253054D+01 0.100D+00 -0.293D+00
+ 30 0.862411D+00 0.100D+00 -0.849D-01
+ 31 0.789953D+00 0.100D+00 0.355D-01
+ 32 0.220249D+01 0.100D+00 -0.197D+00
+ 33 0.788458D+00 0.100D+00 -0.170D+00
+ 34 0.807943D+00 0.100D+00 0.110D+00
+ 35 0.740313D+00 0.100D+00 0.880D-01
+ 36 0.877518D+00 0.100D+00 -0.238D-01
+ 37 0.798099D+00 0.100D+00 -0.270D-01
+ 38 0.774787D+00 0.100D+00 0.654D-01
+ 39 0.867631D+00 0.100D+00 -0.164D-01
+ 40 0.756498D+00 0.100D+00 0.186D-02
+ 41 0.754879D+00 0.100D+00 0.665D-01
+ 42 0.774816D+00 0.100D+00 0.122D-02
+ 43 0.873735D+00 0.100D+00 0.141D-01
+ 44 0.802622D+00 0.100D+00 -0.293D-01
+ 45 0.131835D+01 0.100D+00 -0.751D-03
+ 46 0.162553D+01 0.100D+00 0.876D-02
+ 47 0.160427D+01 0.100D+00 0.114D+00
+ 48 0.152766D+01 0.100D+00 0.250D-01
+ 49 0.153489D+01 0.100D+00 -0.651D-01
+ 50 0.152976D+01 0.100D+00 -0.287D-01
+ 51 0.152474D+01 0.100D+00 0.745D-01
+ 52 0.151027D+01 0.100D+00 0.111D+00
+ 53 0.149754D+01 0.100D+00 -0.720D-01
+ 54 0.148119D+01 0.100D+00 0.712D-02
+ 55 0.149682D+01 0.100D+00 0.433D-01
+ 56 0.150270D+01 0.100D+00 -0.227D-01
+ 57 0.160125D+01 0.100D+00 0.139D+00
+ 58 0.157889D+01 0.100D+00 0.104D+00
+ 59 0.163592D+01 0.100D+00 -0.500D-01
+ 60 0.164908D+01 0.100D+00 -0.236D+00
+ 61 0.150276D+01 0.100D+00 0.103D+00
+ 62 0.152619D+01 0.100D+00 0.162D+00
+ 63 0.151918D+01 0.100D+00 0.241D+00
+ 64 0.151290D+01 0.100D+00 0.104D+00
+ 65 0.150745D+01 0.100D+00 0.242D+00
+ 66 0.150736D+01 0.100D+00 0.257D+00
+ 67 0.151215D+01 0.100D+00 0.188D+00
+ 68 0.150073D+01 0.100D+00 0.151D+00
+ 69 0.153142D+01 0.100D+00 0.331D+00
+ 70 0.150352D+01 0.100D+00 0.217D+00
+ 71 0.152663D+01 0.100D+00 0.665D-01
+ 72 0.154927D+01 0.100D+00 0.336D+00
+ 73 0.156080D+01 0.100D+00 0.342D+00
+ 74 0.167436D+01 0.100D+00 0.449D-01
+ 75 0.156573D+01 0.100D+00 0.181D+00
+ 76 0.158452D+01 0.100D+00 0.537D+00
+ 77 0.161252D+01 0.100D+00 0.344D+00
+ 78 0.156714D+01 0.100D+00 -0.987D-01
+ 79 0.156912D+01 0.100D+00 0.132D+00
+ 80 0.151917D+01 0.100D+00 0.500D-01
+ 81 0.151947D+01 0.100D+00 -0.763D-01
+ 82 0.147028D+01 0.100D+00 -0.918D-01
+ 83 0.150459D+01 0.100D+00 -0.479D-01
+ 84 0.148461D+01 0.100D+00 0.229D-01
+ 85 0.150668D+01 0.100D+00 -0.117D+00
+ 86 0.151662D+01 0.100D+00 -0.821D-02
+ 87 0.152875D+01 0.100D+00 0.545D-01
+ 88 0.150979D+01 0.100D+00 0.141D-01
+ 89 0.149140D+01 0.100D+00 0.672D-01
+ 90 0.158480D+01 0.100D+00 -0.231D-01
+ 91 0.161571D+01 0.100D+00 0.206D-01
+ 92 0.261468D+01 0.100D+00 0.160D-01
+ 93 0.197680D+01 0.100D+00 -0.693D-02
+ 94 0.185595D+01 0.100D+00 -0.427D-02
+ 95 0.224303D+01 0.100D+00 -0.191D-01
+ 96 0.231886D+01 0.100D+00 -0.185D-01
+ 97 0.250699D+01 0.100D+00 0.271D-01
+ 98 0.217237D+01 0.100D+00 0.502D-02
+ 99 0.222086D+01 0.100D+00 0.221D-02
+ 100 0.231355D+01 0.100D+00 -0.774D-02
+ 101 0.129904D+01 0.100D+00 0.403D-02
+ 102 0.249309D+01 0.100D+00 -0.192D-01
+ 103 0.171894D+01 0.100D+00 -0.210D-01
+ 104 0.170429D+01 0.100D+00 -0.956D-02
+ 105 0.255006D+01 0.100D+00 -0.215D-01
+ 106 0.250135D+01 0.100D+00 -0.201D-02
+ 107 0.278443D+01 0.100D+00 -0.417D-01
+ 108 0.233354D+01 0.100D+00 -0.149D-02
+ 109 0.259854D+01 0.100D+00 0.155D-01
+ 110 0.229705D+01 0.100D+00 0.232D-01
+ 111 0.240697D+01 0.100D+00 -0.420D-02
+ 112 0.204491D+01 0.100D+00 0.129D-01
+ 113 0.243685D+01 0.100D+00 -0.175D-01
+ 114 0.219891D+01 0.100D+00 0.166D-02
+ 115 0.183754D+01 0.100D+00 0.477D-01
+ 116 0.240859D+01 0.100D+00 -0.626D-03
+ 117 0.241281D+01 0.100D+00 -0.153D-01
+ 118 0.245847D+01 0.100D+00 -0.256D-02
+ 119 0.195637D+01 0.100D+00 0.603D-02
+ 120 0.185794D+01 0.100D+00 0.583D-02
+ 121 0.197070D+01 0.100D+00 -0.740D-02
+ 122 0.174042D+01 0.100D+00 0.188D-01
+ 123 0.204062D+01 0.100D+00 0.339D-01
+ 124 0.225125D+01 0.100D+00 0.206D-01
+ 125 0.249922D+01 0.100D+00 -0.862D-02
+ 126 0.267077D+01 0.100D+00 -0.703D-02
+ 127 0.251667D+01 0.100D+00 -0.704D-01
+ 128 0.222028D+01 0.100D+00 -0.311D-01
+ 129 0.273935D+01 0.100D+00 -0.646D-02
+ 130 0.223107D+01 0.100D+00 -0.144D-01
+ 131 0.235264D+01 0.100D+00 -0.248D-02
+ 132 0.223352D+01 0.100D+00 0.198D-02
+ 133 0.255208D+01 0.100D+00 0.180D-01
+ 134 0.222402D+01 0.100D+00 -0.428D-03
+ 135 0.180655D+01 0.100D+00 0.299D-02
+ 136 0.224752D+01 0.100D+00 -0.147D-01
+ 137 -0.233830D+01 0.100D+00 -0.125D-01
+ 138 0.141727D+00 0.100D+00 0.637D-02
+ 139 -0.137801D+01 0.100D+00 0.146D-01
+ 140 -0.131094D+01 0.100D+00 0.339D-01
+ 141 -0.188922D+01 0.100D+00 0.115D-01
+ 142 -0.882123D-01 0.100D+00 -0.363D-02
+ 143 -0.117473D+01 0.100D+00 -0.102D-01
+ 144 -0.202670D+01 0.100D+00 0.212D-01
+ 145 -0.251017D+01 0.100D+00 -0.895D-02
+ 146 -0.167729D+01 0.100D+00 0.123D-01
+ 147 -0.128289D+01 0.100D+00 -0.648D-02
+ 148 -0.217172D+01 0.100D+00 0.168D-01
+ 149 -0.144927D+01 0.100D+00 -0.903D-02
+ 150 -0.646552D+00 0.100D+00 0.386D-02
+ 151 -0.233987D+01 0.100D+00 0.112D-01
+ 152 0.298355D+01 0.100D+00 -0.281D-01
+ 153 -0.146741D+01 0.100D+00 0.198D-03
+ 154 -0.276188D-01 0.100D+00 -0.173D-02
+ 155 -0.470816D+00 0.100D+00 0.421D-01
+ 156 -0.225786D+01 0.100D+00 -0.201D-01
+ 157 -0.121259D+01 0.100D+00 -0.215D-01
+ 158 -0.138210D+01 0.100D+00 -0.231D-01
+ 159 -0.230943D+01 0.100D+00 0.680D-02
+ 160 -0.130321D+01 0.100D+00 0.115D-01
+ 161 -0.691503D+00 0.100D+00 0.116D-01
+ 162 -0.241343D+01 0.100D+00 -0.545D-02
+ 163 -0.221398D+01 0.100D+00 0.154D-02
+ 164 -0.153965D+01 0.100D+00 -0.511D-01
+ 165 -0.244087D+01 0.100D+00 0.183D-01
+ 166 -0.136327D+01 0.100D+00 -0.841D-02
+ 167 -0.153575D-01 0.100D+00 0.393D-02
+ 168 -0.128888D+01 0.100D+00 0.326D-01
+ 169 -0.132525D+01 0.100D+00 0.305D-01
+ 170 -0.299273D+01 0.100D+00 0.500D-02
+ 171 -0.374224D-01 0.100D+00 0.520D-02
+ 172 -0.253216D+01 0.100D+00 0.130D-01
+ 173 -0.133115D+01 0.100D+00 -0.264D-01
+ 174 -0.757410D+00 0.100D+00 -0.186D-03
+ 175 -0.130708D+01 0.100D+00 0.239D-01
+ 176 -0.239166D+01 0.100D+00 -0.166D-02
+ 177 -0.557798D+00 0.100D+00 0.175D-02
+ 178 -0.163481D+01 0.100D+00 -0.237D-02
+ 179 -0.238583D+01 0.100D+00 0.125D-01
+ 180 -0.141138D+01 0.100D+00 0.251D-02
+ 181 -0.133886D+01 0.100D+00 0.358D-01
+
+Virtual-chain energies:
+
+EVDW= -1.190952E+02 WEIGHT= 1.000000D+00 (SC-SC)
+EVDW2= 2.730019E+02 WEIGHT= 1.000000D+00 (SC-p)
+EES= -1.048077E+02 WEIGHT= 2.571429D+00 (p-p)
+EVDWPP= -7.701453E+00 WEIGHT= 1.500000D+00 (p-p VDW)
+ESTR= 1.140767E-26 WEIGHT= 1.000000D+00 (stretching)
+EBE= -7.176169E+01 WEIGHT= 1.038400D-01 (bending)
+ESC= 6.864486E+01 WEIGHT= 1.038400D-01 (SC local)
+ETORS= 4.758134E+01 WEIGHT= 1.477200D-01 (torsional)
+ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional)
+EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -7.881344E+01 WEIGHT= 1.616968D+00 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local)
+ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order)
+ETURN4= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
+ESCCOR= 6.493482E+00 WEIGHT= 1.714286D+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= 6.953316-310 (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= -2.367530E+02 (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
+GLN 2 3.800 0.000 0.000 2.240 149.810 -133.975
+GLN 3 3.800 93.136 0.000 2.240 113.262 8.120
+ASN 4 3.800 91.918 125.864 1.684 106.338 -78.954
+ALA 5 3.800 87.528 42.731 0.743 128.516 -75.111
+PHE 6 3.800 87.943 48.805 2.299 132.861 -108.244
+TYR 7 3.800 87.649 40.817 2.484 143.640 -5.054
+GLU 8 3.800 87.361 46.573 2.254 124.468 -67.307
+ILE 9 3.800 86.532 44.520 1.776 127.246 -116.121
+LEU 10 3.800 85.803 45.311 1.939 132.557 -143.822
+HIS 11 3.800 84.866 47.679 2.113 74.429 -96.101
+LEU 12 3.800 85.762 47.774 1.939 142.844 -73.504
+PRO 13 3.800 86.098 50.910 1.345 98.488 -124.431
+ASN 14 3.800 91.745 126.916 1.684 97.649 -83.037
+LEU 15 3.800 90.464 72.137 1.939 146.108 -37.045
+ASN 16 3.800 93.731 95.492 1.684 143.317 -134.065
+GLU 17 3.800 94.485 -64.663 2.254 159.536 170.945
+GLU 18 3.800 86.102 -130.980 2.254 133.702 -84.077
+GLN 19 3.800 87.444 52.286 2.240 148.885 -1.582
+ARG 20 3.800 87.043 43.969 3.020 131.611 -26.976
+ASN 21 3.800 86.683 46.229 1.684 137.909 -129.366
+GLY 22 3.800 86.370 45.500 0.000 180.000 180.000
+PHE 23 3.800 86.366 45.877 2.299 117.165 -69.476
+ILE 24 3.800 86.640 43.952 1.776 139.621 -79.188
+GLN 25 3.800 85.986 48.285 2.240 125.988 -132.320
+SER 26 3.800 87.744 43.361 1.150 105.283 -74.668
+LEU 27 3.800 86.145 42.228 1.939 138.002 -39.620
+LYS 28 3.800 87.470 48.421 2.541 138.244 -138.279
+ASP 29 3.800 88.767 43.450 1.709 140.860 -126.852
+ASP 30 3.800 89.427 42.186 1.709 112.092 -88.216
+PRO 31 3.800 95.933 35.654 1.345 106.452 -139.851
+SER 32 3.800 89.710 144.989 1.150 112.913 -78.110
+GLN 33 3.800 90.786 49.413 2.240 99.719 -0.880
+SER 34 3.800 92.391 45.261 1.150 116.919 -73.847
+ALA 35 3.800 89.791 126.193 0.743 128.987 -75.931
+ASN 36 3.800 89.904 45.175 1.684 143.195 -171.471
+LEU 37 3.800 87.042 46.292 1.939 153.024 -2.144
+LEU 38 3.800 87.059 42.417 1.939 144.194 -145.082
+ALA 39 3.800 84.241 50.278 0.743 127.213 -76.269
+GLU 40 3.800 86.207 45.728 2.254 156.953 -43.396
+ALA 41 3.800 85.062 44.392 0.743 127.831 -74.890
+LYS 42 3.800 86.326 49.712 2.541 134.797 -137.032
+LYS 43 3.800 86.896 43.344 2.541 127.971 -31.959
+LEU 44 3.800 87.591 43.251 1.939 146.223 -93.667
+ASN 45 3.800 86.505 44.394 1.684 127.427 -136.698
+ASP 46 3.800 85.451 50.061 1.709 103.507 -80.866
+ALA 47 3.800 90.803 45.987 0.743 128.774 -76.711
+D 48 3.800 92.573 75.536 0.000 180.000 180.000
+SUMSL return code: 4
+# of energy evaluations: 1298
+# of energy evaluations/sec: 0.000
+CG processor 0 is finishing work.
+ Total wall clock time 1.00390625000000 sec
projects / unres.git / blobdiff