--- /dev/null
+--------------------------------------------------------------------------------
+ FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file : 1L2Y_minim.inp
+ Output file : 1L2Y_minim.out_GB000
+
+ Sidechain potential file :
+ /users/adam/UNRES/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
+ SCp potential file : /users/adam/UNRES/PARAM/scp.parm
+ Electrostatic potential file : /users/adam/UNRES/PARAM/electr_631Gdp.parm
+ Cumulant coefficient file :
+ /users/adam/UNRES/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ Torsional parameter file : /users/adam/UNRES/PARAM/torsion_631Gdp.parm
+ Double torsional parameter file :
+ /users/adam/UNRES/PARAM/torsion_double_631Gdp.parm
+ SCCOR parameter file : /users/adam/UNRES/PARAM/rotcorr_AM1.parm
+ Bond & inertia constant file : /users/adam/UNRES/PARAM/bond.parm
+ Bending parameter file : /users/adam/UNRES/PARAM/thetaml.5parm
+ Rotamer parameter file : /users/adam/UNRES/PARAM/scgauss.parm
+ Threading database : /users/adam/UNRES/PARAM/patterns.cart
+--------------------------------------------------------------------------------
+********************************************************************************
+United-residue force field calculation - parallel job.
+********************************************************************************
+ ### LAST MODIFIED 03/28/12 23:29 by czarek
+ ++++ Compile info ++++
+ Version 2.5 build 62
+ compiled Sun May 13 16:07:22 2012
+ compiled by adam@matrix.chem.cornell.edu
+ OS name: Linux
+ OS release: 2.6.34.9-69.fc13.x86_64
+ OS version: #1 SMP Tue May 3 09:23:03 UTC 2011
+ flags:
+ INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
+ FC= ifort
+ OPT = -O3 -ip -w
+ FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+ FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
+ FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
+ FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
+ LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
+ ARCH = LINUX
+ PP = /lib/cpp -P
+ object = unres.o arcos.o cartprint.o chainbuild...
+ GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
+ GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...
+ E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
+ E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
+ ++++ End of compile info ++++
+
+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(4)= 0 0 -46
+ -45086
+ ran_num 6.422640197456531E-013
+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= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (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= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+
+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= 1.352790 (SC-SC)
+WSCP= 1.593040 (SC-p)
+WELEC= 0.715340 (p-p electr)
+WVDWPP= 0.113710 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 1.138730 (bending)
+WSCLOC= 0.162580 (SC local)
+WTOR= 1.985990 (torsional)
+WTORD= 1.570690 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.160360 (multi-body 3-rd order)
+WCORR4= 0.428870 (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= 1.687220 (turns, 3rd order)
+WTURN4= 0.662300 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+ 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
+PDB data will be read from file 1L2Y.pdb
+ Nres: 21
+Backbone and SC coordinates as read from the PDB
+ 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
+ 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
+ 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
+ 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
+ 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
+ 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
+ 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
+ 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
+ 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
+ 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
+ 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
+ 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
+ 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
+ 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
+ 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
+ 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
+ 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
+ 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
+ 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
+ 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
+ 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
+ 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
+nsup= 20 nstart_sup= 2
+ ITEL
+ 1 21 0
+ 2 14 1
+ 3 5 1
+ 4 8 1
+ 5 4 1
+ 6 13 1
+ 7 7 1
+ 8 5 1
+ 9 19 1
+ 10 16 1
+ 11 10 1
+ 12 10 2
+ 13 20 1
+ 14 12 1
+ 15 12 1
+ 16 10 1
+ 17 18 2
+ 18 20 2
+ 19 20 2
+ 20 20 1
+ 21 12 0
+ ns= 0 iss:
+Boundaries in phi angle sampling:
+D 1 -180.0 180.0
+ASN 2 -180.0 180.0
+LEU 3 -180.0 180.0
+TYR 4 -180.0 180.0
+ILE 5 -180.0 180.0
+GLN 6 -180.0 180.0
+TRP 7 -180.0 180.0
+LEU 8 -180.0 180.0
+LYS 9 -180.0 180.0
+ASP 10 -180.0 180.0
+GLY 11 -180.0 180.0
+GLY 12 -180.0 180.0
+PRO 13 -180.0 180.0
+SER 14 -180.0 180.0
+SER 15 -180.0 180.0
+GLY 16 -180.0 180.0
+ARG 17 -180.0 180.0
+PRO 18 -180.0 180.0
+PRO 19 -180.0 180.0
+PRO 20 -180.0 180.0
+SER 21 -180.0 180.0
+D 22 -180.0 180.0
+nsup= 20
+ nsup= 20 nstart_sup= 2 nstart_seq= 2
+ NZ_START= 2 NZ_END= 21
+ IZ_SC= 0
+ Contact order: 0.308441558441558
+ Shifting contacts: 2 2
+ 1 ILE 5 ASN 2
+ 2 TRP 7 TYR 4
+ 3 LEU 8 TYR 4
+ 4 LEU 8 ILE 5
+ 5 LYS 9 GLN 6
+ 6 GLY 12 TRP 7
+ 7 GLY 12 LEU 8
+ 8 SER 14 GLY 11
+ 9 SER 15 ASP 10
+ 10 SER 15 GLY 11
+ 11 PRO 19 TRP 7
+ 12 PRO 20 LEU 3
+ 13 PRO 20 TYR 4
+ 14 PRO 20 TRP 7
+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
+ASN 2 3.800 0.000 0.000 1.684 102.356 -82.317
+LEU 3 3.800 104.929 0.000 1.939 120.092 -56.685
+TYR 4 3.800 87.695 -100.430 2.484 152.364 85.090
+ILE 5 3.800 81.904 72.426 1.776 134.976 -88.666
+GLN 6 3.800 82.466 66.026 2.240 122.343 -140.945
+TRP 7 3.800 84.466 51.434 2.605 152.178 38.024
+LEU 8 3.800 83.945 53.508 1.939 159.052 179.471
+LYS 9 3.800 85.396 60.569 2.541 100.558 -73.090
+ASP 10 3.800 91.449 44.177 1.709 139.961 -144.797
+GLY 11 3.800 94.602 67.604 0.000 0.000 0.000
+GLY 12 3.800 101.862 -72.814 0.000 0.000 0.000
+PRO 13 3.800 119.363 -61.916 1.345 117.453 -133.163
+SER 14 3.800 94.363 -75.894 1.150 137.025 -106.659
+SER 15 3.800 96.264 67.358 1.150 146.290 -130.305
+GLY 16 3.800 138.119 129.701 0.000 0.000 0.000
+ARG 17 3.800 96.299 -95.571 3.020 93.901 -102.747
+PRO 18 3.800 129.702 63.972 1.345 101.025 -111.641
+PRO 19 3.800 109.445 -74.504 1.345 113.043 -122.044
+PRO 20 3.800 106.349 -122.306 1.345 93.778 -102.374
+SER 21 3.800 106.042 -134.605 1.150 153.835 -143.303
+D 22 3.800 108.718 92.113 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= -4.954316E+01 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 5.228224E+01 WEIGHT= 1.593040D+00 (SC-p)
+EES= -1.132072E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= 2.375178E+01 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 6.779273E-27 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.651995E+01 WEIGHT= 1.138730D+00 (bending)
+ESC= 7.185904E+01 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 8.243370E+00 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= 2.390466E+00 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -8.338619E+01 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -5.753258E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= 1.901845E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= -7.304754E+00 WEIGHT= 6.623000D-01 (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)
+ETOT= -5.845169E+01 (total)
+PP contact map:
+ 1 ASN 2 TYR 4
+ 2 ASN 2 ILE 5
+ 3 LEU 3 ILE 5
+ 4 LEU 3 GLN 6
+ 5 TYR 4 GLN 6
+ 6 TYR 4 TRP 7
+ 7 TYR 4 LEU 8
+ 8 ILE 5 TRP 7
+ 9 ILE 5 LEU 8
+ 10 GLN 6 LEU 8
+ 11 GLN 6 LYS 9
+ 12 TRP 7 LYS 9
+ 13 TRP 7 ASP 10
+ 14 TRP 7 GLY 11
+ 15 TRP 7 GLY 12
+ 16 LEU 8 ASP 10
+ 17 LEU 8 GLY 11
+ 18 LYS 9 GLY 11
+ 19 ASP 10 GLY 12
+ 20 GLY 11 PRO 13
+ 21 GLY 11 SER 14
+ 22 GLY 12 SER 14
+ 23 SER 14 GLY 16
+ 24 SER 15 ARG 17
+ 25 GLY 16 PRO 18
+ 26 ARG 17 PRO 19
+ 27 PRO 18 PRO 20
+ Hairpins:
+Constants of electrostatic interaction energy expression.
+ 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
+ 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
+ 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
+ 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
+ Total average electrostatic energy: -17.0351458449875
+ VDW energy between peptide-group centers: -10.2064531653452
+
+ Electrostatic contacts before pruning:
+ 1 ASN 2 TYR 4 -1.06027
+ 2 LEU 3 ILE 5 -1.59865
+ 3 LEU 3 GLN 6 -0.54360
+ 4 TYR 4 GLN 6 -2.10033
+ 5 TYR 4 TRP 7 -0.84900
+ 6 ILE 5 TRP 7 -1.85979
+ 7 ILE 5 LEU 8 -0.53540
+ 8 GLN 6 LEU 8 -1.48363
+ 9 GLN 6 LYS 9 -0.61868
+ 10 TRP 7 LYS 9 -1.55464
+ 11 TRP 7 GLY 12 -0.37651
+ 12 LEU 8 ASP 10 -0.61626
+ 13 LEU 8 GLY 11 -0.40662
+
+ Electrostatic contacts after pruning:
+ 1 ASN 2 TYR 4 -1.06027
+ 2 LEU 3 ILE 5 -1.59865
+ 3 LEU 3 GLN 6 -0.54360
+ 4 TYR 4 GLN 6 -2.10033
+ 5 TYR 4 TRP 7 -0.84900
+ 6 ILE 5 TRP 7 -1.85979
+ 7 ILE 5 LEU 8 -0.53540
+ 8 GLN 6 LEU 8 -1.48363
+ 9 GLN 6 LYS 9 -0.61868
+ 10 TRP 7 LYS 9 -1.55464
+ 11 TRP 7 GLY 12 -0.37651
+ 12 LEU 8 ASP 10 -0.61626
+ 13 LEU 8 GLY 11 -0.40662
+Helix 1 2 10
+ UNRES seq:
+ helix 3 11
+ SC_move 1190 -36.8538206659302
+PP contact map:
+ 1 ASN 2 TYR 4
+ 2 ASN 2 ILE 5
+ 3 LEU 3 ILE 5
+ 4 LEU 3 GLN 6
+ 5 LEU 3 TRP 7
+ 6 LEU 3 LEU 8
+ 7 TYR 4 GLN 6
+ 8 TYR 4 TRP 7
+ 9 TYR 4 LEU 8
+ 10 ILE 5 TRP 7
+ 11 ILE 5 LEU 8
+ 12 ILE 5 LYS 9
+ 13 GLN 6 LEU 8
+ 14 GLN 6 LYS 9
+ 15 TRP 7 LYS 9
+ 16 TRP 7 ASP 10
+ 17 TRP 7 GLY 11
+ 18 TRP 7 GLY 12
+ 19 LEU 8 ASP 10
+ 20 LEU 8 GLY 11
+ 21 LEU 8 GLY 12
+ 22 LYS 9 GLY 11
+ 23 ASP 10 GLY 12
+ 24 ASP 10 PRO 13
+ 25 ASP 10 SER 14
+ 26 GLY 11 PRO 13
+ 27 GLY 11 SER 14
+ 28 GLY 12 SER 14
+ 29 PRO 13 SER 15
+ 30 SER 14 GLY 16
+ 31 SER 15 ARG 17
+ 32 PRO 18 PRO 20
+ Hairpins:
+Constants of electrostatic interaction energy expression.
+ 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01
+ 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
+ 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00
+ 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01
+ Total average electrostatic energy: -37.0692889481661
+ VDW energy between peptide-group centers: 851.859545972044
+
+ Electrostatic contacts before pruning:
+ 1 ASN 2 TYR 4 -9.86113
+ 2 ASN 2 ILE 5 -1.53124
+ 3 LEU 3 ILE 5 -10.58267
+ 4 LEU 3 GLN 6 -1.25110
+ 5 LEU 3 TRP 7 -0.80052
+ 6 TYR 4 GLN 6 -1.33813
+ 7 TYR 4 TRP 7 -0.75936
+ 8 ILE 5 TRP 7 -1.25974
+ 9 ILE 5 LEU 8 -0.55583
+ 10 GLN 6 LEU 8 -1.12670
+ 11 GLN 6 LYS 9 -0.55504
+ 12 TRP 7 LYS 9 -1.20931
+ 13 TRP 7 GLY 12 -0.39500
+ 14 LEU 8 ASP 10 -0.66375
+ 15 LEU 8 GLY 11 -0.49451
+ 16 ASP 10 SER 14 -0.49993
+ 17 GLY 11 PRO 13 -0.96815
+
+ Electrostatic contacts after pruning:
+ 1 ASN 2 TYR 4 -9.86113
+ 2 ASN 2 ILE 5 -1.53124
+ 3 LEU 3 ILE 5 -10.58267
+ 4 LEU 3 GLN 6 -1.25110
+ 5 LEU 3 TRP 7 -0.80052
+ 6 TYR 4 GLN 6 -1.33813
+ 7 TYR 4 TRP 7 -0.75936
+ 8 ILE 5 TRP 7 -1.25974
+ 9 ILE 5 LEU 8 -0.55583
+ 10 GLN 6 LEU 8 -1.12670
+ 11 GLN 6 LYS 9 -0.55504
+ 12 TRP 7 LYS 9 -1.20931
+ 13 TRP 7 GLY 12 -0.39500
+ 14 LEU 8 ASP 10 -0.66375
+ 15 LEU 8 GLY 11 -0.49451
+ 16 ASP 10 SER 14 -0.49993
+ 17 GLY 11 PRO 13 -0.96815
+Helix 1 3 10
+ UNRES seq:
+ helix 4 11
+
+Virtual-chain energies:
+
+EVDW= 1.906975E+22 WEIGHT= 1.352790D+00 (SC-SC)
+EVDW2= 2.099470E+04 WEIGHT= 1.593040D+00 (SC-p)
+EES= -2.515997E+02 WEIGHT= 7.153400D-01 (p-p)
+EVDWPP= 2.987216E+03 WEIGHT= 1.137100D-01 (p-p VDW)
+ESTR= 6.779273E-27 WEIGHT= 1.000000D+00 (stretching)
+EBE= -9.194128E+00 WEIGHT= 1.138730D+00 (bending)
+ESC= 5.035340E+32 WEIGHT= 1.625800D-01 (SC local)
+ETORS= 8.926809E+00 WEIGHT= 1.985990D+00 (torsional)
+ETORSD= -4.669374E-01 WEIGHT= 1.570690D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -1.345056E+02 WEIGHT= 4.288700D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= NaN WEIGHT= 1.603600D-01 (electrostatic-local)
+ETURN3= NaN WEIGHT= 1.687220D+00 (turns, 3rd order)
+ETURN4= NaN WEIGHT= 6.623000D-01 (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)
+ETOT= 1.000000E+99 (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
+ASN 2 3.800 0.000 0.000 1.684 66.094 -81.746
+LEU 3 3.800 118.689 0.000 1.939 138.109 -26.893
+TYR 4 3.800 91.783 -149.590 2.484 123.984 108.154
+ILE 5 3.800 0.000 84.251 1.776 149.498 -90.988
+GLN 6 3.800 90.614 45.428 2.240 118.674 -118.972
+TRP 7 3.800 90.358 42.479 2.605 163.095 48.723
+LEU 8 3.800 90.561 45.576 1.939 145.280 -129.675
+LYS 9 3.800 90.389 50.728 2.541 133.176 -134.505
+ASP 10 3.800 91.852 44.664 1.709 133.932 -129.183
+GLY 11 3.800 90.570 70.394 0.000 180.000 180.000
+GLY 12 3.800 105.668 -67.487 0.000 180.000 180.000
+PRO 13 3.800 99.159 -65.573 1.345 115.572 -113.582
+SER 14 3.800 92.474 -33.144 1.150 113.504 -79.318
+SER 15 3.800 94.029 101.491 1.150 124.420 -158.647
+GLY 16 3.800 115.039 122.531 0.000 180.000 180.000
+ARG 17 3.800 94.980 -88.208 3.020 101.436 -102.179
+PRO 18 3.800 125.046 63.779 1.345 121.700 -130.547
+PRO 19 3.800 117.245 -83.662 1.345 110.939 -109.306
+PRO 20 3.800 121.153 -109.808 1.345 105.368 -111.814
+SER 21 3.800 92.281 -149.201 1.150 124.532 -120.711
+D 22 3.800 116.744 105.020 0.000 180.000 180.000
+RMS deviation from the reference structure: 2.344
+ % of native contacts: 64.286
+ % of nonnative contacts: 57.143
+ contact order: 0.253
+SUMSL return code: 4
+# of energy evaluations: 553
+# of energy evaluations/sec: 3072.000
+CG processor 0 is finishing work.
+ Total wall clock time 0.242187500000000 sec
projects / unres.git / blobdiff