X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FMD%2Fff_gab%2F1L2Y_minim.out_GB;fp=examples%2Funres%2FMD%2Fff_gab%2F1L2Y_minim.out_GB;h=18ee121c2b664f879b12974c8766025a6020a880;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=0000000000000000000000000000000000000000;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git diff --git a/examples/unres/MD/ff_gab/1L2Y_minim.out_GB b/examples/unres/MD/ff_gab/1L2Y_minim.out_GB new file mode 100644 index 0000000..18ee121 --- /dev/null +++ b/examples/unres/MD/ff_gab/1L2Y_minim.out_GB @@ -0,0 +1,471 @@ +-------------------------------------------------------------------------------- + FILE ASSIGNMENT +-------------------------------------------------------------------------------- + Input file : 1L2Y_minim.inp + Output file : 1L2Y_minim.out_GB + + Sidechain potential file : + ../../../../PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k + SCp potential file : ../../../../PARAM/scp.parm + Electrostatic potential file : ../../../../PARAM/electr_631Gdp.parm + Cumulant coefficient file : + ../../../../PARAM/fourier_opt.parm.1igd_hc_iter3_3 + Torsional parameter file : ../../../../PARAM/torsion_631Gdp.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 +-------------------------------------------------------------------------------- + ### LAST MODIFIED 03/28/12 23:29 by czarek + ++++ Compile info ++++ + Version 2.5 build 34 + compiled Mon Apr 2 08:16:44 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: + FC = ifort + 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 ... + CC = cc + CFLAGS = -DLINUX -DPGI -c + OPT = -O3 -ip -w + LIBS = -Lxdrf -lxdrf + 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_si... + 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 + ran_num 0.930227314089531 +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 +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) +EHBP= 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 -14.2312827671102 +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 TYR 4 GLN 6 + 7 TYR 4 TRP 7 + 8 TYR 4 LEU 8 + 9 ILE 5 TRP 7 + 10 ILE 5 LEU 8 + 11 ILE 5 LYS 9 + 12 GLN 6 LEU 8 + 13 GLN 6 LYS 9 + 14 TRP 7 LYS 9 + 15 TRP 7 ASP 10 + 16 TRP 7 GLY 11 + 17 TRP 7 GLY 12 + 18 LEU 8 ASP 10 + 19 LEU 8 GLY 11 + 20 LYS 9 GLY 11 + 21 ASP 10 GLY 12 + 22 GLY 11 PRO 13 + 23 GLY 11 SER 14 + 24 GLY 12 SER 14 + 25 PRO 13 SER 15 + 26 SER 14 GLY 16 + 27 SER 15 ARG 17 + 28 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: -14.3281191505659 + VDW energy between peptide-group centers: -22.1278543766753 + + Electrostatic contacts before pruning: + 1 ASN 2 TYR 4 -0.80580 + 2 LEU 3 ILE 5 -1.08899 + 3 LEU 3 GLN 6 -0.51166 + 4 TYR 4 GLN 6 -1.35288 + 5 TYR 4 TRP 7 -0.71638 + 6 ILE 5 TRP 7 -1.25245 + 7 ILE 5 LEU 8 -0.56094 + 8 GLN 6 LEU 8 -1.12103 + 9 GLN 6 LYS 9 -0.52058 + 10 TRP 7 LYS 9 -1.15119 + 11 LEU 8 ASP 10 -0.71444 + 12 LEU 8 GLY 11 -0.38113 + 13 GLY 12 SER 14 -0.61187 + + Electrostatic contacts after pruning: + 1 ASN 2 TYR 4 -0.80580 + 2 LEU 3 ILE 5 -1.08899 + 3 LEU 3 GLN 6 -0.51166 + 4 TYR 4 GLN 6 -1.35288 + 5 TYR 4 TRP 7 -0.71638 + 6 ILE 5 TRP 7 -1.25245 + 7 ILE 5 LEU 8 -0.56094 + 8 GLN 6 LEU 8 -1.12103 + 9 GLN 6 LYS 9 -0.52058 + 10 TRP 7 LYS 9 -1.15119 + 11 LEU 8 ASP 10 -0.71444 + 12 LEU 8 GLY 11 -0.38113 + 13 GLY 12 SER 14 -0.61187 +Helix 1 2 10 + UNRES seq: + helix 3 11 + +Virtual-chain energies: + +EVDW= -5.340090E+01 WEIGHT= 1.352790D+00 (SC-SC) +EVDW2= 4.677947E+01 WEIGHT= 1.593040D+00 (SC-p) +EES= -9.503008E+01 WEIGHT= 7.153400D-01 (p-p) +EVDWPP= -2.608496E+01 WEIGHT= 1.137100D-01 (p-p VDW) +ESTR= 6.779273E-27 WEIGHT= 1.000000D+00 (stretching) +EBE= -3.660091E+01 WEIGHT= 1.138730D+00 (bending) +ESC= 8.674390E+01 WEIGHT= 1.625800D-01 (SC local) +ETORS= 9.615105E+00 WEIGHT= 1.985990D+00 (torsional) +ETORSD= 4.819701E-01 WEIGHT= 1.570690D+00 (double torsional) +EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) +ECORR4= -7.040856E+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= -7.334513E+00 WEIGHT= 1.603600D-01 (electrostatic-local) +ETURN3= 1.856553E+01 WEIGHT= 1.687220D+00 (turns, 3rd order) +ETURN4= -3.312436E+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= -7.862875E+01 (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 1.684 110.702 -85.685 +LEU 3 3.800 118.494 0.000 1.939 141.228 -49.540 +TYR 4 3.800 91.717 -100.428 2.484 118.549 113.868 +ILE 5 3.800 90.036 63.646 1.776 146.652 -96.973 +GLN 6 3.800 89.040 55.793 2.240 104.893 -50.566 +TRP 7 3.800 90.433 45.276 2.605 138.711 59.219 +LEU 8 3.800 90.769 45.241 1.939 136.395 -145.480 +LYS 9 3.800 90.500 50.320 2.541 134.179 -136.318 +ASP 10 3.800 92.103 46.289 1.709 143.475 -124.446 +GLY 11 3.800 91.360 65.751 0.000 180.000 180.000 +GLY 12 3.800 111.681 -71.670 0.000 180.000 180.000 +PRO 13 3.800 113.684 -58.655 1.345 129.775 -154.011 +SER 14 3.800 93.263 -78.152 1.150 115.010 -77.057 +SER 15 3.800 93.932 57.849 1.150 124.898 -144.294 +GLY 16 3.800 115.865 137.415 0.000 180.000 180.000 +ARG 17 3.800 94.303 -84.359 3.020 90.176 -107.687 +PRO 18 3.800 121.756 61.635 1.345 116.339 -177.378 +PRO 19 3.800 117.856 -81.085 1.345 141.987 -158.715 +PRO 20 3.800 115.623 -108.327 1.345 97.877 -97.653 +SER 21 3.800 93.855 -137.450 1.150 144.130 -129.546 +D 22 3.800 117.793 46.049 0.000 180.000 180.000 +RMS deviation from the reference structure: 2.067 + % of native contacts: 78.571 + % of nonnative contacts: 54.167 + contact order: 0.348 +SUMSL return code: 4 +# of energy evaluations: 348 +# of energy evaluations/sec: 3154.545 + + +***** Computation time: 0 hours 0 minutes 0 seconds *****