+++ /dev/null
---------------------------------------------------------------------------------
- FILE ASSIGNMENT
---------------------------------------------------------------------------------
- Input file : 1l2y_remini.inp
- Output file : 1l2y_remini.out_GB000
-
- Sidechain potential file :
- /users/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-
- 10-8k
- SCp potential file : /users/czarek/UNRES/GIT/unres/PARAM/scp.parm
- Electrostatic potential file :
- /users/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm
- Cumulant coefficient file :
- /users/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
- Torsional parameter file :
- /users/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm
- Double torsional parameter file :
- /users/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm
- SCCOR parameter file : /users/czarek/UNRES/GIT/unres/PARAM/rotcorr_AM1.parm
- Bond & inertia constant file : /users/czarek/UNRES/GIT/unres/PARAM/bond.parm
- Bending parameter file :
- /users/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm
- Rotamer parameter file :
- /users/czarek/UNRES/GIT/unres/PARAM/scgauss.parm
- Threading database :
- /users/czarek/UNRES/GIT/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= -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 0
-Library routine used to diagonalize matrices.
-
-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)
-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= 1.352790 (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)
-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
-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 -10.909 3.249 -2.846
- 3 5 LEU -4.923 4.002 -2.452 -4.502 6.849 -1.550
- 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
- 5 4 ILE -5.857 -0.449 0.613 -7.910 -0.417 1.393
- 6 13 GLN -4.122 -1.167 -2.743 -5.540 -1.315 -5.233
- 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
- 8 5 LEU -1.641 -2.932 1.963 -2.262 -1.871 4.556
- 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
- Processor 0 CG group 0 absolute rank 0 nhpb
- 0 link_start= 1 link_end 0
- Contact order: 0.337121212121212
- Shifting contacts: 2 2
- 1 TRP 7 TYR 4
- 2 LEU 8 TYR 4
- 3 LYS 9 GLN 6
- 4 GLY 12 TRP 7
- 5 GLY 12 LEU 8
- 6 SER 14 GLY 11
- 7 SER 15 ASP 10
- 8 SER 15 GLY 11
- 9 PRO 19 TRP 7
- 10 PRO 20 LEU 3
- 11 PRO 20 TYR 4
- 12 PRO 20 TRP 7
-intinname
-1l2y_csa_GB000.int
-
-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 90.531 -178.452
-LEU 3 3.800 92.239 0.000 1.939 101.575 -78.530
-TYR 4 3.800 92.239 -180.000 2.484 163.195 -7.440
-ILE 5 3.800 90.357 45.849 1.776 148.228 -110.333
-GLN 6 3.800 89.090 55.194 2.240 164.593 -141.638
-TRP 7 3.800 88.657 49.396 2.605 123.650 -21.913
-LEU 8 3.800 93.032 48.298 1.939 156.202 -108.750
-LYS 9 3.800 94.826 46.843 2.541 106.974 -55.960
-ASP 10 3.800 87.966 59.623 1.709 153.447 -128.646
-GLY 11 3.800 89.908 56.679 0.000 0.000 0.000
-GLY 12 3.800 100.181 -87.304 0.000 0.000 0.000
-PRO 13 3.800 109.073 -127.499 1.345 101.771 -115.580
-SER 14 3.800 89.537 4.261 1.150 144.515 -129.218
-SER 15 3.800 91.815 66.108 1.150 161.047 -100.177
-GLY 16 3.800 101.784 70.140 0.000 0.000 0.000
-ARG 17 3.800 92.201 -108.949 3.020 139.846 -132.716
-PRO 18 3.800 133.225 103.824 1.345 115.610 -118.024
-PRO 19 3.800 121.502 -122.527 1.345 118.575 -122.417
-PRO 20 3.800 117.950 -90.285 1.345 118.959 -126.207
-SER 21 3.800 114.201 -108.328 1.150 128.925 -37.341
-D 22 3.800 114.201 180.000 0.000 0.000 0.000
-
-
-********************************************************************************
- Processor 0: end reading molecular data.
-********************************************************************************
-
-
-Energy minimization of multiple conformations calculation.
-
-********************************************************************************
-
-Conformation # 1
-
-Virtual-chain energies:
-
-EVDW= -5.277355E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.508199E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.028203E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.823414E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.853951E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.678531E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.535118E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -6.847822E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.543212E+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= -3.343992E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.734098E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -4.504336E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.811500E+01 (total)
-RMS deviation from the reference structure: 4.330
- % of native contacts: 25.000
- % of nonnative contacts: 86.364
- contact order: 0.380
- TM-score with the reference structure: 0.28
-Conformation # 2
-
-Virtual-chain energies:
-
-EVDW= -5.251980E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.557565E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.190119E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.790745E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.825223E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.402943E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.601050E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -8.209219E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.006208E+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= -4.725922E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.530707E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -7.157321E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.672665E+01 (total)
-RMS deviation from the reference structure: 3.773
- % of native contacts: 33.333
- % of nonnative contacts: 81.818
- contact order: 0.390
- TM-score with the reference structure: 0.29
-Conformation # 3
-
-Virtual-chain energies:
-
-EVDW= -5.446579E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.095872E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.014699E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.552848E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.717362E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.886214E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.379723E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.578345E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.663900E+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= -5.522594E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.798695E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.750841E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -9.084990E+01 (total)
-RMS deviation from the reference structure: 2.363
- % of native contacts: 50.000
- % of nonnative contacts: 73.913
- contact order: 0.328
- TM-score with the reference structure: 0.30
-Conformation # 4
-
-Virtual-chain energies:
-
-EVDW= -5.606128E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.183314E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.588857E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.464252E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.689779E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.826124E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.089313E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -3.224198E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.305487E+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= -5.019929E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.660072E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 1.544090E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.650422E+01 (total)
-RMS deviation from the reference structure: 2.838
- % of native contacts: 66.667
- % of nonnative contacts: 66.667
- contact order: 0.360
- TM-score with the reference structure: 0.30
-Conformation # 5
-
-Virtual-chain energies:
-
-EVDW= -5.255321E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.613308E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.863095E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.686737E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.122930E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.531258E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.092832E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.038195E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.579369E+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= -1.609578E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.869763E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -5.052851E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.590119E+01 (total)
-RMS deviation from the reference structure: 5.007
- % of native contacts: 33.333
- % of nonnative contacts: 83.333
- contact order: 0.339
- TM-score with the reference structure: 0.26
-Conformation # 6
-
-Virtual-chain energies:
-
-EVDW= -4.823654E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.043319E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.041154E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.478315E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.213660E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 2.308890E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.276788E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.275550E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.557743E+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= -9.442470E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.819088E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 5.680369E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.412648E+01 (total)
-RMS deviation from the reference structure: 4.360
- % of native contacts: 41.667
- % of nonnative contacts: 76.190
- contact order: 0.340
- TM-score with the reference structure: 0.26
-Conformation # 7
-
-Virtual-chain energies:
-
-EVDW= -4.928318E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.086861E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.804166E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.614202E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.767602E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 2.987689E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.312651E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.214966E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.788057E+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= 5.764396E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.546085E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.278603E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.528607E+01 (total)
-RMS deviation from the reference structure: 3.631
- % of native contacts: 33.333
- % of nonnative contacts: 76.471
- contact order: 0.313
- TM-score with the reference structure: 0.30
-Conformation # 8
-
-Virtual-chain energies:
-
-EVDW= -5.862641E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.301174E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.055438E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.881520E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.731284E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.999344E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.274223E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.776733E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.174838E+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= -6.338755E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.909216E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 4.173305E-02 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.926226E+01 (total)
-RMS deviation from the reference structure: 2.390
- % of native contacts: 50.000
- % of nonnative contacts: 76.000
- contact order: 0.336
- TM-score with the reference structure: 0.31
-Conformation # 9
-
-Virtual-chain energies:
-
-EVDW= -5.332783E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.662159E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.454876E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.569960E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.585721E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.158059E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.792527E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -3.212400E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.512359E+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= -2.002121E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.468139E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 2.449282E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.393886E+01 (total)
-RMS deviation from the reference structure: 3.262
- % of native contacts: 41.667
- % of nonnative contacts: 72.222
- contact order: 0.313
- TM-score with the reference structure: 0.28
-Conformation # 10
-
-Virtual-chain energies:
-
-EVDW= -4.982113E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.887765E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.530591E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.324039E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.149840E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.632018E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.888793E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 3.515570E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.770865E+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= -2.962317E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.745555E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.276455E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.410365E+01 (total)
-RMS deviation from the reference structure: 4.352
- % of native contacts: 33.333
- % of nonnative contacts: 80.000
- contact order: 0.314
- TM-score with the reference structure: 0.31
-Conformation # 11
-
-Virtual-chain energies:
-
-EVDW= -5.294995E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.050728E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.003696E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.331857E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.851687E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.201114E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.081150E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -8.682220E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.698421E+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= -7.837742E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.913577E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 1.242353E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.370635E+01 (total)
-RMS deviation from the reference structure: 2.662
- % of native contacts: 50.000
- % of nonnative contacts: 68.421
- contact order: 0.268
- TM-score with the reference structure: 0.34
-Conformation # 12
-
-Virtual-chain energies:
-
-EVDW= -5.113252E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.019771E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.003288E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.975274E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.403176E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 2.528815E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 6.670682E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 3.814691E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.732166E+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= -5.201917E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.498135E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.412058E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.495066E+01 (total)
-RMS deviation from the reference structure: 3.856
- % of native contacts: 33.333
- % of nonnative contacts: 78.947
- contact order: 0.409
- TM-score with the reference structure: 0.26
-Conformation # 13
-
-Virtual-chain energies:
-
-EVDW= -5.568839E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.807897E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.705766E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.142923E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.949129E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.020838E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.211623E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.989858E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.175275E+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= -3.799506E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.920283E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.109839E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.619624E+01 (total)
-RMS deviation from the reference structure: 3.189
- % of native contacts: 33.333
- % of nonnative contacts: 77.778
- contact order: 0.333
- TM-score with the reference structure: 0.30
-Conformation # 14
-
-Virtual-chain energies:
-
-EVDW= -5.435575E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.746635E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.188862E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.550518E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.309566E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.501625E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.332433E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 1.707036E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.438380E+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= -2.386408E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.927310E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.128646E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.524364E+01 (total)
-RMS deviation from the reference structure: 2.759
- % of native contacts: 25.000
- % of nonnative contacts: 85.714
- contact order: 0.284
- TM-score with the reference structure: 0.28
-Conformation # 15
-
-Virtual-chain energies:
-
-EVDW= -5.394060E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.119811E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -6.696898E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.107548E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.782464E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.791239E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 5.046426E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.222570E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.758934E+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= -2.841786E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.337657E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.286699E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.510814E+01 (total)
-RMS deviation from the reference structure: 5.534
- % of native contacts: 16.667
- % of nonnative contacts: 88.889
- contact order: 0.364
- TM-score with the reference structure: 0.22
-Conformation # 16
-
-Virtual-chain energies:
-
-EVDW= -5.178682E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.899694E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.022833E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.356749E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.973712E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.926765E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.045676E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 1.031618E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.143717E+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= -3.207673E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.751152E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.222045E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.644215E+01 (total)
-RMS deviation from the reference structure: 3.750
- % of native contacts: 41.667
- % of nonnative contacts: 72.222
- contact order: 0.280
- TM-score with the reference structure: 0.35
-Conformation # 17
-
-Virtual-chain energies:
-
-EVDW= -5.234992E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.748400E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.668597E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.195393E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.858644E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 2.961446E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.220670E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.573780E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.011469E+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= -2.185470E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.708778E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 1.630177E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.595393E+01 (total)
-RMS deviation from the reference structure: 3.546
- % of native contacts: 41.667
- % of nonnative contacts: 77.273
- contact order: 0.372
- TM-score with the reference structure: 0.29
-Conformation # 18
-
-Virtual-chain energies:
-
-EVDW= -5.320895E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.265297E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.984213E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.513972E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.043916E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.975030E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.844203E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -3.040072E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.337459E+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= -5.041292E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.310754E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.164553E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.452105E+01 (total)
-RMS deviation from the reference structure: 4.901
- % of native contacts: 16.667
- % of nonnative contacts: 88.889
- contact order: 0.354
- TM-score with the reference structure: 0.27
-Conformation # 19
-
-Virtual-chain energies:
-
-EVDW= -5.355953E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.202251E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.105237E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.860270E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.883534E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.166339E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.340608E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.521955E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.293640E+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= -3.693358E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 2.130384E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -5.425361E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.612065E+01 (total)
-RMS deviation from the reference structure: 2.066
- % of native contacts: 41.667
- % of nonnative contacts: 73.684
- contact order: 0.321
- TM-score with the reference structure: 0.30
-Conformation # 20
-
-Virtual-chain energies:
-
-EVDW= -5.712499E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.358032E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.023686E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.246618E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.627662E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.396205E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.207184E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -3.068179E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.012339E+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= -8.833204E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.858505E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 2.893567E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.635467E+01 (total)
-RMS deviation from the reference structure: 3.133
- % of native contacts: 41.667
- % of nonnative contacts: 76.190
- contact order: 0.377
- TM-score with the reference structure: 0.34
-Conformation # 21
-
-Virtual-chain energies:
-
-EVDW= -5.209557E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.960633E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.007539E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.312538E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.692254E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.668595E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.319568E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 7.202426E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.522076E+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= -5.412386E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.859975E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.150601E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.593686E+01 (total)
-RMS deviation from the reference structure: 3.048
- % of native contacts: 41.667
- % of nonnative contacts: 72.222
- contact order: 0.308
- TM-score with the reference structure: 0.30
-Conformation # 22
-
-Virtual-chain energies:
-
-EVDW= -5.095974E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.112440E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.033507E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.050311E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.929738E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.707020E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.206472E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.136518E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.595904E+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= -1.525163E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.713519E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.677106E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.689557E+01 (total)
-RMS deviation from the reference structure: 4.042
- % of native contacts: 25.000
- % of nonnative contacts: 86.364
- contact order: 0.355
- TM-score with the reference structure: 0.31
-Conformation # 23
-
-Virtual-chain energies:
-
-EVDW= -5.150713E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.420075E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.191296E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.100553E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.123375E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.964791E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.456166E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -9.617097E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.851558E+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= -4.490518E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 2.006566E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 6.250428E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.666794E+01 (total)
-RMS deviation from the reference structure: 1.656
- % of native contacts: 66.667
- % of nonnative contacts: 61.905
- contact order: 0.288
- TM-score with the reference structure: 0.33
-Conformation # 24
-
-Virtual-chain energies:
-
-EVDW= -5.959888E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.259420E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.036390E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.768967E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.730951E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.379161E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.228088E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.606335E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.016504E+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= -5.103704E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.889639E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 1.885477E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -9.076142E+01 (total)
-RMS deviation from the reference structure: 2.745
- % of native contacts: 50.000
- % of nonnative contacts: 73.913
- contact order: 0.362
- TM-score with the reference structure: 0.32
-Conformation # 25
-
-Virtual-chain energies:
-
-EVDW= -5.445974E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.539083E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.761325E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -4.074829E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.583094E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.394898E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 5.728729E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 9.394145E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.664166E+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= -4.262462E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.267298E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.606288E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.763982E+01 (total)
-RMS deviation from the reference structure: 4.183
- % of native contacts: 58.333
- % of nonnative contacts: 68.182
- contact order: 0.424
- TM-score with the reference structure: 0.25
-Conformation # 26
-
-Virtual-chain energies:
-
-EVDW= -4.966956E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.446557E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.230978E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.844978E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.848814E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.563969E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.357367E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 2.882118E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.997472E+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= -4.754707E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.339746E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -6.125048E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.643936E+01 (total)
-RMS deviation from the reference structure: 3.024
- % of native contacts: 41.667
- % of nonnative contacts: 77.273
- contact order: 0.343
- TM-score with the reference structure: 0.26
-Conformation # 27
-
-Virtual-chain energies:
-
-EVDW= -5.566609E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.517011E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.058308E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.989649E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.773481E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.458029E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.060386E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 2.037645E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.366676E+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= 1.338445E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.580476E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -4.287924E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.439858E+01 (total)
-RMS deviation from the reference structure: 3.767
- % of native contacts: 25.000
- % of nonnative contacts: 86.364
- contact order: 0.353
- TM-score with the reference structure: 0.27
-Conformation # 28
-
-Virtual-chain energies:
-
-EVDW= -5.277341E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.881431E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.118833E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.463275E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.740733E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.577008E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.127614E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.755245E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.370897E+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= 5.274222E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.502933E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 8.125467E-02 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.614926E+01 (total)
-RMS deviation from the reference structure: 4.957
- % of native contacts: 33.333
- % of nonnative contacts: 78.947
- contact order: 0.411
- TM-score with the reference structure: 0.29
-Conformation # 29
-
-Virtual-chain energies:
-
-EVDW= -5.462286E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.340363E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.762560E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.731293E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.515043E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.535061E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.107621E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.006551E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.841278E+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= -3.455033E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.412619E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.607740E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.574270E+01 (total)
-RMS deviation from the reference structure: 3.699
- % of native contacts: 50.000
- % of nonnative contacts: 72.727
- contact order: 0.370
- TM-score with the reference structure: 0.21
-Conformation # 30
-
-Virtual-chain energies:
-
-EVDW= -5.148081E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.919636E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.012524E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.945170E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.129861E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.837669E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.795954E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.690448E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.350375E+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= -1.266630E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 2.042622E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.045599E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.623175E+01 (total)
-RMS deviation from the reference structure: 4.179
- % of native contacts: 41.667
- % of nonnative contacts: 76.190
- contact order: 0.301
- TM-score with the reference structure: 0.29
-Conformation # 31
-
-Virtual-chain energies:
-
-EVDW= -4.757415E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.776181E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.490499E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.951176E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.045494E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.455107E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.451630E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.248292E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.418072E+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= 1.547778E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.704560E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -4.132522E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.373141E+01 (total)
-RMS deviation from the reference structure: 3.878
- % of native contacts: 33.333
- % of nonnative contacts: 75.000
- contact order: 0.298
- TM-score with the reference structure: 0.32
-Conformation # 32
-
-Virtual-chain energies:
-
-EVDW= -5.386187E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.358028E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.528966E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.630661E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.952087E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.102813E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.013799E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -8.097627E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.343325E+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= -3.398533E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.752341E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.399863E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.621067E+01 (total)
-RMS deviation from the reference structure: 4.884
- % of native contacts: 33.333
- % of nonnative contacts: 80.000
- contact order: 0.307
- TM-score with the reference structure: 0.30
-Conformation # 33
-
-Virtual-chain energies:
-
-EVDW= -5.579406E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.655968E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.320606E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.039560E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.966985E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.203874E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.061112E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 9.060212E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.987129E+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= 3.920821E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.865444E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.243335E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.622940E+01 (total)
-RMS deviation from the reference structure: 2.901
- % of native contacts: 41.667
- % of nonnative contacts: 76.190
- contact order: 0.364
- TM-score with the reference structure: 0.28
-Conformation # 34
-
-Virtual-chain energies:
-
-EVDW= -5.363846E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.296679E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.374070E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.637794E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.852895E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.808726E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.765061E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.493919E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.389055E+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= -5.865779E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.682478E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 4.517969E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.535154E+01 (total)
-RMS deviation from the reference structure: 2.998
- % of native contacts: 50.000
- % of nonnative contacts: 73.913
- contact order: 0.342
- TM-score with the reference structure: 0.35
-Conformation # 35
-
-Virtual-chain energies:
-
-EVDW= -5.175158E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.468054E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.926770E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.161746E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.025623E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.330235E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.033048E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.314637E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.617084E+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= 8.525965E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.768286E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.785641E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.623627E+01 (total)
-RMS deviation from the reference structure: 4.731
- % of native contacts: 25.000
- % of nonnative contacts: 83.333
- contact order: 0.402
- TM-score with the reference structure: 0.27
-Conformation # 36
-
-Virtual-chain energies:
-
-EVDW= -5.201704E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.263827E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.824097E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.501478E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.052596E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.928588E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.712220E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.113755E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.152853E+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= 1.512091E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.890564E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.896462E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.821554E+01 (total)
-RMS deviation from the reference structure: 4.369
- % of native contacts: 8.333
- % of nonnative contacts: 93.333
- contact order: 0.333
- TM-score with the reference structure: 0.30
-Conformation # 37
-
-Virtual-chain energies:
-
-EVDW= -5.106615E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.947288E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.446870E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.826730E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.011417E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.411642E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.269171E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.987240E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.432380E+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= -4.296774E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.598203E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 1.192973E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.669815E+01 (total)
-RMS deviation from the reference structure: 4.583
- % of native contacts: 33.333
- % of nonnative contacts: 77.778
- contact order: 0.371
- TM-score with the reference structure: 0.34
-Conformation # 38
-
-Virtual-chain energies:
-
-EVDW= -5.287391E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.673027E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.718783E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.712908E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.720145E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.168522E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 5.727933E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 3.034958E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.291848E+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= -4.820944E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.688590E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -4.252842E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.721708E+01 (total)
-RMS deviation from the reference structure: 6.030
- % of native contacts: 33.333
- % of nonnative contacts: 81.818
- contact order: 0.364
- TM-score with the reference structure: 0.27
-Conformation # 39
-
-Virtual-chain energies:
-
-EVDW= -5.120310E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.194509E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.136501E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.441423E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.117798E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.161658E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.466327E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -5.137925E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.379194E+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= -3.118002E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 2.040634E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.352280E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.371590E+01 (total)
-RMS deviation from the reference structure: 2.343
- % of native contacts: 50.000
- % of nonnative contacts: 68.421
- contact order: 0.292
- TM-score with the reference structure: 0.32
-Conformation # 40
-
-Virtual-chain energies:
-
-EVDW= -5.514521E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.303908E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.042352E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.387455E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.684417E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.700317E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.499294E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -3.122057E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.881465E+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= -5.862813E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.834516E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.414435E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -9.033751E+01 (total)
-RMS deviation from the reference structure: 2.466
- % of native contacts: 50.000
- % of nonnative contacts: 73.913
- contact order: 0.356
- TM-score with the reference structure: 0.29
-Conformation # 41
-
-Virtual-chain energies:
-
-EVDW= -5.493934E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.334434E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.040855E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.753714E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.938478E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.022217E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.009966E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 1.641297E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.797576E+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= -5.804942E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.895955E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.615356E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.738089E+01 (total)
-RMS deviation from the reference structure: 1.785
- % of native contacts: 50.000
- % of nonnative contacts: 72.727
- contact order: 0.316
- TM-score with the reference structure: 0.31
-Conformation # 42
-
-Virtual-chain energies:
-
-EVDW= -5.435560E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.158760E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.701449E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.455230E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.759778E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.178415E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.130354E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.789308E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.415345E+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= -5.109616E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.630246E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 7.205881E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.564345E+01 (total)
-RMS deviation from the reference structure: 2.997
- % of native contacts: 58.333
- % of nonnative contacts: 69.565
- contact order: 0.338
- TM-score with the reference structure: 0.29
-Conformation # 43
-
-Virtual-chain energies:
-
-EVDW= -5.140403E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.675019E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.713048E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.173284E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.858767E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.809551E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.223510E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.163868E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.163815E+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= -1.643986E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.696691E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.347250E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.687021E+01 (total)
-RMS deviation from the reference structure: 3.524
- % of native contacts: 16.667
- % of nonnative contacts: 88.889
- contact order: 0.323
- TM-score with the reference structure: 0.26
-Conformation # 44
-
-Virtual-chain energies:
-
-EVDW= -5.189721E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.028576E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.027509E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.455926E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.814060E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.212917E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.723785E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 7.231567E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.718280E+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= -3.711008E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.815614E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.950019E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.754542E+01 (total)
-RMS deviation from the reference structure: 3.198
- % of native contacts: 50.000
- % of nonnative contacts: 70.000
- contact order: 0.327
- TM-score with the reference structure: 0.29
-Conformation # 45
-
-Virtual-chain energies:
-
-EVDW= -5.021896E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.322490E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.169028E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.021001E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.196051E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.899833E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.364607E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -4.347282E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.405309E+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= -1.593230E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 2.015377E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -6.595314E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.569208E+01 (total)
-RMS deviation from the reference structure: 3.041
- % of native contacts: 41.667
- % of nonnative contacts: 72.222
- contact order: 0.293
- TM-score with the reference structure: 0.30
-Conformation # 46
-
-Virtual-chain energies:
-
-EVDW= -5.154762E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.191999E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.798879E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.459411E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.902122E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.864178E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.698013E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.823079E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.142350E+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= 1.636787E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.890531E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.905668E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.681194E+01 (total)
-RMS deviation from the reference structure: 4.358
- % of native contacts: 8.333
- % of nonnative contacts: 93.333
- contact order: 0.333
- TM-score with the reference structure: 0.30
-Conformation # 47
-
-Virtual-chain energies:
-
-EVDW= -4.992305E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.363913E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.166606E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.666037E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.367353E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.147513E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.198322E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 1.530666E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.173212E+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= -4.102450E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 2.027820E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -6.930745E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.780053E+01 (total)
-RMS deviation from the reference structure: 3.356
- % of native contacts: 25.000
- % of nonnative contacts: 84.211
- contact order: 0.306
- TM-score with the reference structure: 0.27
-Conformation # 48
-
-Virtual-chain energies:
-
-EVDW= -5.307911E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.607974E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.970210E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.999372E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.575311E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.353290E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.550872E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 3.550586E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.830001E+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= -4.628656E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.618282E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.376641E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.769988E+01 (total)
-RMS deviation from the reference structure: 3.343
- % of native contacts: 66.667
- % of nonnative contacts: 63.636
- contact order: 0.289
- TM-score with the reference structure: 0.31
-Conformation # 49
-
-Virtual-chain energies:
-
-EVDW= -5.336219E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.753434E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -6.708992E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.305965E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.616040E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.552006E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.996487E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.079296E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.616065E+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= -2.521817E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.194346E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.693277E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.377046E+01 (total)
-RMS deviation from the reference structure: 4.936
- % of native contacts: 16.667
- % of nonnative contacts: 89.474
- contact order: 0.404
- TM-score with the reference structure: 0.25
-Conformation # 50
-
-Virtual-chain energies:
-
-EVDW= -5.018247E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.688369E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.133676E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.448300E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.750686E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.082604E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.188675E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.040941E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.981067E+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= -3.948028E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.956678E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.539272E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.511121E+01 (total)
-RMS deviation from the reference structure: 4.210
- % of native contacts: 41.667
- % of nonnative contacts: 77.273
- contact order: 0.345
- TM-score with the reference structure: 0.28
-Conformation # 51
-
-Virtual-chain energies:
-
-EVDW= -5.201469E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.743843E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.951844E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.956344E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.210351E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.136985E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.460476E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.146982E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.428977E+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= -2.826327E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.725981E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 1.159525E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.687626E+01 (total)
-RMS deviation from the reference structure: 4.608
- % of native contacts: 25.000
- % of nonnative contacts: 85.714
- contact order: 0.383
- TM-score with the reference structure: 0.30
-Conformation # 52
-
-Virtual-chain energies:
-
-EVDW= -5.374316E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.076340E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -4.007451E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.555473E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.854059E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.101141E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 4.361887E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.136983E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -2.627174E+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= 1.328438E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 7.859129E+00 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 1.250120E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.608564E+01 (total)
-RMS deviation from the reference structure: 5.439
- % of native contacts: 33.333
- % of nonnative contacts: 76.471
- contact order: 0.377
- TM-score with the reference structure: 0.20
-Conformation # 53
-
-Virtual-chain energies:
-
-EVDW= -5.364065E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.404283E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.760452E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.758343E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.738423E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.781970E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.626202E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.511420E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.329560E+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= 3.768489E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.809857E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.887417E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.502475E+01 (total)
-RMS deviation from the reference structure: 4.868
- % of native contacts: 16.667
- % of nonnative contacts: 86.667
- contact order: 0.324
- TM-score with the reference structure: 0.29
-Conformation # 54
-
-Virtual-chain energies:
-
-EVDW= -5.502202E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.995064E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.998449E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.419168E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.874727E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.916945E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.124203E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -3.679691E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.658060E+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= -8.262384E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.592054E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 3.803167E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.427270E+01 (total)
-RMS deviation from the reference structure: 3.064
- % of native contacts: 58.333
- % of nonnative contacts: 63.158
- contact order: 0.354
- TM-score with the reference structure: 0.25
-Conformation # 55
-
-Virtual-chain energies:
-
-EVDW= -5.453362E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.843808E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.559473E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.665171E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.689629E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.339675E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.460065E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -3.276068E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.586225E+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= -2.108888E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.468494E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 2.555034E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.543891E+01 (total)
-RMS deviation from the reference structure: 3.301
- % of native contacts: 50.000
- % of nonnative contacts: 70.000
- contact order: 0.330
- TM-score with the reference structure: 0.28
-Conformation # 56
-
-Virtual-chain energies:
-
-EVDW= -5.229871E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.444879E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.631160E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.527822E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.865257E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.912593E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.862726E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.200153E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.260659E+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= -1.483058E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.806337E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -6.289257E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.550809E+01 (total)
-RMS deviation from the reference structure: 3.945
- % of native contacts: 41.667
- % of nonnative contacts: 76.190
- contact order: 0.338
- TM-score with the reference structure: 0.29
-Conformation # 57
-
-Virtual-chain energies:
-
-EVDW= -5.042303E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.600233E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.490526E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.285884E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.988332E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 2.607804E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.210209E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.324361E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.755728E+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= -1.722898E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.653233E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 1.184772E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.521035E+01 (total)
-RMS deviation from the reference structure: 3.790
- % of native contacts: 33.333
- % of nonnative contacts: 80.000
- contact order: 0.366
- TM-score with the reference structure: 0.26
-Conformation # 58
-
-Virtual-chain energies:
-
-EVDW= -5.186453E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.806972E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.111239E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.421347E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.603432E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.266947E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.396729E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.708249E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.376431E+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= 5.516229E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.505928E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 9.363701E-02 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.429733E+01 (total)
-RMS deviation from the reference structure: 4.907
- % of native contacts: 33.333
- % of nonnative contacts: 77.778
- contact order: 0.399
- TM-score with the reference structure: 0.29
-Conformation # 59
-
-Virtual-chain energies:
-
-EVDW= -5.179107E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.629459E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.841908E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.028386E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.740850E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.534206E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.102462E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 4.089830E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.720390E+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= -3.760697E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.538744E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.996453E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.827031E+01 (total)
-RMS deviation from the reference structure: 3.170
- % of native contacts: 66.667
- % of nonnative contacts: 61.905
- contact order: 0.271
- TM-score with the reference structure: 0.30
-Conformation # 60
-
-Virtual-chain energies:
-
-EVDW= -5.630790E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.878917E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.755210E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.151794E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.046870E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.958358E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.221616E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.113419E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.225610E+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= -3.707729E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.932456E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -7.543101E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.723719E+01 (total)
-RMS deviation from the reference structure: 3.298
- % of native contacts: 25.000
- % of nonnative contacts: 82.353
- contact order: 0.353
- TM-score with the reference structure: 0.30
-Conformation # 61
-
-Virtual-chain energies:
-
-EVDW= -5.317756E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.529983E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.070001E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.923022E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.062870E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.442334E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.530748E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -8.878449E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.241852E+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= 2.760944E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.832901E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.414640E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.601411E+01 (total)
-RMS deviation from the reference structure: 4.202
- % of native contacts: 8.333
- % of nonnative contacts: 94.737
- contact order: 0.333
- TM-score with the reference structure: 0.29
-Conformation # 62
-
-Virtual-chain energies:
-
-EVDW= -5.057237E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.074535E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.577390E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.142548E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.529790E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.136736E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.107184E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -3.709245E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.984015E+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= 3.689663E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.699508E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.680948E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.457383E+01 (total)
-RMS deviation from the reference structure: 4.729
- % of native contacts: 16.667
- % of nonnative contacts: 87.500
- contact order: 0.398
- TM-score with the reference structure: 0.31
-Conformation # 63
-
-Virtual-chain energies:
-
-EVDW= -4.837741E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.329928E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.157005E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.742429E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.220745E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.579589E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.225300E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 4.161691E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.226211E+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= -1.076013E+01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.969768E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 9.543553E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.567715E+01 (total)
-RMS deviation from the reference structure: 3.886
- % of native contacts: 50.000
- % of nonnative contacts: 71.429
- contact order: 0.323
- TM-score with the reference structure: 0.32
-Conformation # 64
-
-Virtual-chain energies:
-
-EVDW= -5.295559E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.795902E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.040934E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.132610E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.699484E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.102129E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.902699E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 7.790697E-02 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.708740E+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= -6.280741E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.656312E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.938430E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.526715E+01 (total)
-RMS deviation from the reference structure: 3.284
- % of native contacts: 50.000
- % of nonnative contacts: 72.727
- contact order: 0.351
- TM-score with the reference structure: 0.30
-Conformation # 65
-
-Virtual-chain energies:
-
-EVDW= -5.186847E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.687274E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -6.703382E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.641375E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.036413E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.676550E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.012942E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.382656E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.979194E+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= 5.277539E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.436494E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 4.574262E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.494206E+01 (total)
-RMS deviation from the reference structure: 5.112
- % of native contacts: 33.333
- % of nonnative contacts: 78.947
- contact order: 0.361
- TM-score with the reference structure: 0.28
-Conformation # 66
-
-Virtual-chain energies:
-
-EVDW= -5.558888E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.099598E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.264055E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.872017E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.983443E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.878862E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.077198E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.090095E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.736768E+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= 3.065685E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.303602E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -7.783140E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.446726E+01 (total)
-RMS deviation from the reference structure: 4.248
- % of native contacts: 25.000
- % of nonnative contacts: 80.000
- contact order: 0.355
- TM-score with the reference structure: 0.26
-Conformation # 67
-
-Virtual-chain energies:
-
-EVDW= -5.455207E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.220134E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.050987E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.380943E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.878486E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.519653E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.338436E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 3.080589E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.962783E+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= -5.480125E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.881507E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.179747E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -9.104212E+01 (total)
-RMS deviation from the reference structure: 3.058
- % of native contacts: 58.333
- % of nonnative contacts: 68.182
- contact order: 0.279
- TM-score with the reference structure: 0.30
-Conformation # 68
-
-Virtual-chain energies:
-
-EVDW= -5.185106E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.306848E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.142105E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -4.068654E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.737420E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.910587E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.209249E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.672532E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.440923E+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= -2.261502E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.274200E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 4.336507E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.367278E+01 (total)
-RMS deviation from the reference structure: 3.393
- % of native contacts: 41.667
- % of nonnative contacts: 78.261
- contact order: 0.403
- TM-score with the reference structure: 0.25
-Conformation # 69
-
-Virtual-chain energies:
-
-EVDW= -4.920316E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.643182E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -6.548382E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.941736E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.939066E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.485384E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 5.975186E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.133724E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.566452E+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= 1.733705E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.409396E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 1.713674E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.377753E+01 (total)
-RMS deviation from the reference structure: 4.423
- % of native contacts: 25.000
- % of nonnative contacts: 83.333
- contact order: 0.394
- TM-score with the reference structure: 0.26
-Conformation # 70
-
-Virtual-chain energies:
-
-EVDW= -4.941139E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.328011E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.974225E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.223944E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.907951E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.173090E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.108057E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -3.746038E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.063681E+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= -1.044971E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.277677E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 1.361810E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.553897E+01 (total)
-RMS deviation from the reference structure: 4.457
- % of native contacts: 33.333
- % of nonnative contacts: 80.000
- contact order: 0.343
- TM-score with the reference structure: 0.32
-Conformation # 71
-
-Virtual-chain energies:
-
-EVDW= -4.955611E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.930650E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.298890E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.833676E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.043403E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 2.435709E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.041503E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.684490E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.150136E+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= -5.720917E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.743149E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 1.804284E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.482491E+01 (total)
-RMS deviation from the reference structure: 3.837
- % of native contacts: 50.000
- % of nonnative contacts: 68.421
- contact order: 0.278
- TM-score with the reference structure: 0.33
-Conformation # 72
-
-Virtual-chain energies:
-
-EVDW= -5.202628E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.719430E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -6.632086E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.983260E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.708454E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.442012E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 5.991217E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -8.173571E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.825102E+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= -7.104581E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.436606E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.580555E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.559685E+01 (total)
-RMS deviation from the reference structure: 4.213
- % of native contacts: 33.333
- % of nonnative contacts: 78.947
- contact order: 0.380
- TM-score with the reference structure: 0.29
-Conformation # 73
-
-Virtual-chain energies:
-
-EVDW= -5.070466E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.873411E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.528939E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.629328E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.705379E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.089252E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.532794E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.191084E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.469145E+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= 3.129666E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.442440E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.119323E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.375117E+01 (total)
-RMS deviation from the reference structure: 4.797
- % of native contacts: 25.000
- % of nonnative contacts: 83.333
- contact order: 0.449
- TM-score with the reference structure: 0.28
-Conformation # 74
-
-Virtual-chain energies:
-
-EVDW= -5.160874E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.711786E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.601729E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.953275E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.820754E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.483815E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.983905E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 2.220137E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.176314E+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= -5.651817E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.842882E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -5.270950E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.576840E+01 (total)
-RMS deviation from the reference structure: 2.441
- % of native contacts: 41.667
- % of nonnative contacts: 76.190
- contact order: 0.353
- TM-score with the reference structure: 0.36
-Conformation # 75
-
-Virtual-chain energies:
-
-EVDW= -5.092014E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.785640E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.703879E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.112447E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.155324E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.015540E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.117223E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.062748E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.085797E+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= -1.861517E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.888581E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.256565E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.662372E+01 (total)
-RMS deviation from the reference structure: 3.111
- % of native contacts: 25.000
- % of nonnative contacts: 82.353
- contact order: 0.345
- TM-score with the reference structure: 0.30
-Conformation # 76
-
-Virtual-chain energies:
-
-EVDW= -5.101347E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.224981E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.685652E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.518843E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.920431E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.612482E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.240450E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.788013E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.546325E+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= -1.115863E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.800768E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.042940E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.705161E+01 (total)
-RMS deviation from the reference structure: 5.174
- % of native contacts: 33.333
- % of nonnative contacts: 80.000
- contact order: 0.300
- TM-score with the reference structure: 0.31
-Conformation # 77
-
-Virtual-chain energies:
-
-EVDW= -5.270216E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.502623E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.136833E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.504464E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.093748E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.996069E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.458980E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.929053E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.308814E+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= -1.665140E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.893186E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.541635E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.490450E+01 (total)
-RMS deviation from the reference structure: 3.061
- % of native contacts: 58.333
- % of nonnative contacts: 69.565
- contact order: 0.370
- TM-score with the reference structure: 0.31
-Conformation # 78
-
-Virtual-chain energies:
-
-EVDW= -5.259977E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.539541E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.293977E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.529818E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.174054E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.193149E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.110912E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -9.892790E-02 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.362778E+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= -4.792442E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.655890E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 2.323397E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.558597E+01 (total)
-RMS deviation from the reference structure: 3.729
- % of native contacts: 41.667
- % of nonnative contacts: 76.190
- contact order: 0.312
- TM-score with the reference structure: 0.27
-Conformation # 79
-
-Virtual-chain energies:
-
-EVDW= -5.341259E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.243750E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.050400E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.565291E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.714976E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.875606E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.727248E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -4.808552E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.774907E+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= -6.233483E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.861225E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.151986E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.960553E+01 (total)
-RMS deviation from the reference structure: 2.212
- % of native contacts: 66.667
- % of nonnative contacts: 60.000
- contact order: 0.314
- TM-score with the reference structure: 0.31
-Conformation # 80
-
-Virtual-chain energies:
-
-EVDW= -5.034279E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.944940E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.039190E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.890791E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.181617E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.984292E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.106015E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 1.023296E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.323077E+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= -9.436839E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.777729E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.457530E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.561058E+01 (total)
-RMS deviation from the reference structure: 4.041
- % of native contacts: 33.333
- % of nonnative contacts: 80.000
- contact order: 0.261
- TM-score with the reference structure: 0.31
-Conformation # 81
-
-Virtual-chain energies:
-
-EVDW= -5.208551E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.149299E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.046038E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.534726E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.622361E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.707095E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.153770E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -4.547304E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.751404E+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= -6.090237E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.859780E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.169544E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.721159E+01 (total)
-RMS deviation from the reference structure: 2.044
- % of native contacts: 66.667
- % of nonnative contacts: 57.895
- contact order: 0.289
- TM-score with the reference structure: 0.31
-Conformation # 82
-
-Virtual-chain energies:
-
-EVDW= -5.396710E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.114453E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.000221E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.232146E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.899395E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 6.074422E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.985936E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.963429E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.628831E+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= 2.874707E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.922630E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.775761E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.637846E+01 (total)
-RMS deviation from the reference structure: 5.517
- % of native contacts: 33.333
- % of nonnative contacts: 80.000
- contact order: 0.230
- TM-score with the reference structure: 0.29
-Conformation # 83
-
-Virtual-chain energies:
-
-EVDW= -4.967079E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.575443E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.058588E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.802426E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.814456E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.798496E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.347573E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.343764E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.813979E+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= -4.057028E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.857192E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.560471E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.509093E+01 (total)
-RMS deviation from the reference structure: 6.810
- % of native contacts: 25.000
- % of nonnative contacts: 83.333
- contact order: 0.255
- TM-score with the reference structure: 0.29
-Conformation # 84
-
-Virtual-chain energies:
-
-EVDW= -5.383915E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.041238E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.015157E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.501228E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.771482E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.189952E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.859201E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -4.275747E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.620821E+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= -4.821808E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.794369E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.240178E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -9.090062E+01 (total)
-RMS deviation from the reference structure: 2.049
- % of native contacts: 75.000
- % of nonnative contacts: 57.143
- contact order: 0.314
- TM-score with the reference structure: 0.31
-Conformation # 85
-
-Virtual-chain energies:
-
-EVDW= -5.496481E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.737491E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.628890E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.645449E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.798832E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.645862E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.100795E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -4.124846E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.695103E+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= -2.140409E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.548896E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 3.138644E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.592375E+01 (total)
-RMS deviation from the reference structure: 3.788
- % of native contacts: 41.667
- % of nonnative contacts: 78.261
- contact order: 0.312
- TM-score with the reference structure: 0.25
-Conformation # 86
-
-Virtual-chain energies:
-
-EVDW= -5.151664E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.153803E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.001693E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.837908E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.828985E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.395915E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.660519E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 1.218462E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.406696E+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= -5.610702E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.647880E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -4.451235E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.924784E+01 (total)
-RMS deviation from the reference structure: 3.027
- % of native contacts: 41.667
- % of nonnative contacts: 76.190
- contact order: 0.323
- TM-score with the reference structure: 0.32
-Conformation # 87
-
-Virtual-chain energies:
-
-EVDW= -5.210645E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.846967E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.843126E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.025809E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.642634E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.606863E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.144373E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.792171E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.031345E+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= -2.755679E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.642108E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.239959E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.347934E+01 (total)
-RMS deviation from the reference structure: 3.861
- % of native contacts: 33.333
- % of nonnative contacts: 78.947
- contact order: 0.285
- TM-score with the reference structure: 0.27
-Conformation # 88
-
-Virtual-chain energies:
-
-EVDW= -5.659903E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.510575E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.109343E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.466897E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.977390E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.986767E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.305861E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.570175E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.425735E+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= -2.296543E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.984228E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -5.540303E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.805042E+01 (total)
-RMS deviation from the reference structure: 2.700
- % of native contacts: 50.000
- % of nonnative contacts: 70.000
- contact order: 0.332
- TM-score with the reference structure: 0.30
-Conformation # 89
-
-Virtual-chain energies:
-
-EVDW= -5.216496E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.605411E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.915445E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.863289E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.764325E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.729499E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.456769E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -5.866466E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.196981E+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= -3.968120E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 2.051695E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.749466E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.789894E+01 (total)
-RMS deviation from the reference structure: 3.018
- % of native contacts: 33.333
- % of nonnative contacts: 78.947
- contact order: 0.318
- TM-score with the reference structure: 0.31
-Conformation # 90
-
-Virtual-chain energies:
-
-EVDW= -5.071209E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.534102E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.866042E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.940076E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.866066E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.522198E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.788584E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.193343E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.683127E+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= -4.065925E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.787544E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.817374E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.700782E+01 (total)
-RMS deviation from the reference structure: 6.747
- % of native contacts: 25.000
- % of nonnative contacts: 81.250
- contact order: 0.250
- TM-score with the reference structure: 0.29
-Conformation # 91
-
-Virtual-chain energies:
-
-EVDW= -5.146637E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.203013E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.715987E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.629945E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.906384E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.600508E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.031974E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.479449E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.306675E+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= -2.842031E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.622558E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 1.432367E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.586317E+01 (total)
-RMS deviation from the reference structure: 3.982
- % of native contacts: 16.667
- % of nonnative contacts: 88.889
- contact order: 0.270
- TM-score with the reference structure: 0.28
-Conformation # 92
-
-Virtual-chain energies:
-
-EVDW= -5.303225E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.180237E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.717027E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.519154E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.811725E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.025352E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.394771E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.470878E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.620988E+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= 2.533016E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.420578E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.014147E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.744387E+01 (total)
-RMS deviation from the reference structure: 4.453
- % of native contacts: 16.667
- % of nonnative contacts: 90.476
- contact order: 0.422
- TM-score with the reference structure: 0.30
-Conformation # 93
-
-Virtual-chain energies:
-
-EVDW= -5.226601E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.745793E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.028932E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.597462E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.931164E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.317454E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.154073E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.785140E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.515563E+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= -7.982674E-02 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.776965E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 1.350821E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.407985E+01 (total)
-RMS deviation from the reference structure: 4.627
- % of native contacts: 41.667
- % of nonnative contacts: 75.000
- contact order: 0.366
- TM-score with the reference structure: 0.30
-Conformation # 94
-
-Virtual-chain energies:
-
-EVDW= -5.305504E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.040257E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.338760E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.906528E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.507829E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.942963E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 5.760565E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -7.554845E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.481652E+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= -1.535032E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.537199E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -6.138054E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.471788E+01 (total)
-RMS deviation from the reference structure: 6.453
- % of native contacts: 33.333
- % of nonnative contacts: 80.000
- contact order: 0.259
- TM-score with the reference structure: 0.26
-Conformation # 95
-
-Virtual-chain energies:
-
-EVDW= -5.158367E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.240439E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -5.123474E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.257753E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.959975E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.889836E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 5.591493E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 2.569912E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -3.446822E+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= 1.747152E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.036650E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.305997E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.522942E+01 (total)
-RMS deviation from the reference structure: 6.253
- % of native contacts: 16.667
- % of nonnative contacts: 87.500
- contact order: 0.327
- TM-score with the reference structure: 0.23
-Conformation # 96
-
-Virtual-chain energies:
-
-EVDW= -5.325986E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.708790E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.977202E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.956612E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.744818E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.796436E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.045309E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 3.122536E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.800401E+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= -4.444968E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.585685E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.832670E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.931639E+01 (total)
-RMS deviation from the reference structure: 3.239
- % of native contacts: 66.667
- % of nonnative contacts: 61.905
- contact order: 0.264
- TM-score with the reference structure: 0.31
-Conformation # 97
-
-Virtual-chain energies:
-
-EVDW= -5.545603E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.332995E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.803467E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.502618E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.879956E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.383543E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.130222E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -3.385511E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.478531E+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= -6.288538E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.634838E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 1.152510E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.721071E+01 (total)
-RMS deviation from the reference structure: 2.819
- % of native contacts: 58.333
- % of nonnative contacts: 72.000
- contact order: 0.373
- TM-score with the reference structure: 0.29
-Conformation # 98
-
-Virtual-chain energies:
-
-EVDW= -5.022969E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.036407E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.829833E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.089905E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.855311E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.318211E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.760399E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.229435E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.963526E+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= 1.840771E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.489785E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.095050E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.619171E+01 (total)
-RMS deviation from the reference structure: 4.543
- % of native contacts: 16.667
- % of nonnative contacts: 86.667
- contact order: 0.412
- TM-score with the reference structure: 0.31
-Conformation # 99
-
-Virtual-chain energies:
-
-EVDW= -5.430907E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.861544E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.005784E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.347644E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.130772E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.868964E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.244286E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -9.433540E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.559535E+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= -1.314296E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.985140E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 4.991208E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.696527E+01 (total)
-RMS deviation from the reference structure: 2.418
- % of native contacts: 50.000
- % of nonnative contacts: 70.000
- contact order: 0.305
- TM-score with the reference structure: 0.34
-Conformation # 100
-
-Virtual-chain energies:
-
-EVDW= -5.724607E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.144379E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.716258E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.743801E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.757445E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.796479E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.260098E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.875657E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.403380E+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= -7.543811E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.718962E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.812283E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.841506E+01 (total)
-RMS deviation from the reference structure: 3.317
- % of native contacts: 33.333
- % of nonnative contacts: 78.947
- contact order: 0.354
- TM-score with the reference structure: 0.29
-Conformation # 101
-
-Virtual-chain energies:
-
-EVDW= -5.535102E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.839147E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.759182E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.979414E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.837419E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 6.252031E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.699366E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -4.487028E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.327378E+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= -3.023825E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.939267E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.329013E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.820701E+01 (total)
-RMS deviation from the reference structure: 6.768
- % of native contacts: 33.333
- % of nonnative contacts: 78.947
- contact order: 0.239
- TM-score with the reference structure: 0.30
-Conformation # 102
-
-Virtual-chain energies:
-
-EVDW= -5.143498E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.330982E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.094946E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.933253E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.827663E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.515099E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.127804E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -8.212433E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.108389E+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= -4.450921E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.904729E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.458334E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.643466E+01 (total)
-RMS deviation from the reference structure: 2.882
- % of native contacts: 25.000
- % of nonnative contacts: 84.211
- contact order: 0.203
- TM-score with the reference structure: 0.27
-Conformation # 103
-
-Virtual-chain energies:
-
-EVDW= -5.589893E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.353279E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.085247E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.417639E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.856993E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.890451E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.206280E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.160201E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.397418E+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= -4.884085E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.912342E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 3.670702E-02 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.900874E+01 (total)
-RMS deviation from the reference structure: 2.514
- % of native contacts: 58.333
- % of nonnative contacts: 69.565
- contact order: 0.312
- TM-score with the reference structure: 0.33
-Conformation # 104
-
-Virtual-chain energies:
-
-EVDW= -5.656538E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.258591E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.034152E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.375174E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.793318E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.643550E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.281829E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.594245E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.810727E+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= -5.733387E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.809409E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.663255E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -9.254286E+01 (total)
-RMS deviation from the reference structure: 2.382
- % of native contacts: 41.667
- % of nonnative contacts: 76.190
- contact order: 0.323
- TM-score with the reference structure: 0.29
-Conformation # 105
-
-Virtual-chain energies:
-
-EVDW= -5.289437E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.605917E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -6.294955E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.980292E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.718345E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.526428E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 5.806239E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.783733E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.623563E+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= -2.962511E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.398257E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.266836E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.633541E+01 (total)
-RMS deviation from the reference structure: 4.495
- % of native contacts: 41.667
- % of nonnative contacts: 75.000
- contact order: 0.370
- TM-score with the reference structure: 0.28
-Conformation # 106
-
-Virtual-chain energies:
-
-EVDW= -5.302316E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.551487E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.062896E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.814267E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.701167E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.226744E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.326660E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 5.504356E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.826483E+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= -1.372311E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.749302E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.991124E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.396620E+01 (total)
-RMS deviation from the reference structure: 5.572
- % of native contacts: 33.333
- % of nonnative contacts: 81.818
- contact order: 0.320
- TM-score with the reference structure: 0.32
-Conformation # 107
-
-Virtual-chain energies:
-
-EVDW= -5.264809E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.669068E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.895327E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.958736E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.920952E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.800743E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.542073E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -6.834820E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.181022E+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= -4.270747E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 2.046079E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.835288E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.928515E+01 (total)
-RMS deviation from the reference structure: 3.100
- % of native contacts: 41.667
- % of nonnative contacts: 75.000
- contact order: 0.330
- TM-score with the reference structure: 0.31
-Conformation # 108
-
-Virtual-chain energies:
-
-EVDW= -4.860329E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 6.122145E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.220793E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.535644E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.524441E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.195367E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.190700E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.260933E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -9.533949E+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= -8.282052E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.781828E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -5.591339E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.636944E+01 (total)
-RMS deviation from the reference structure: 3.095
- % of native contacts: 58.333
- % of nonnative contacts: 65.000
- contact order: 0.261
- TM-score with the reference structure: 0.29
-Conformation # 109
-
-Virtual-chain energies:
-
-EVDW= -5.511746E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.203095E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.003865E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.872994E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.447959E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.851853E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.954491E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 8.876968E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.413214E+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= -5.851648E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.654777E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -4.447041E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.508046E+01 (total)
-RMS deviation from the reference structure: 2.970
- % of native contacts: 58.333
- % of nonnative contacts: 73.077
- contact order: 0.329
- TM-score with the reference structure: 0.28
-Conformation # 110
-
-Virtual-chain energies:
-
-EVDW= -5.236001E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.791947E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.765310E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.432258E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.926515E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.043106E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.901225E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -8.860211E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.471215E+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= 1.627627E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.606716E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.519288E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.483028E+01 (total)
-RMS deviation from the reference structure: 4.780
- % of native contacts: 41.667
- % of nonnative contacts: 73.684
- contact order: 0.359
- TM-score with the reference structure: 0.29
-Conformation # 111
-
-Virtual-chain energies:
-
-EVDW= -5.378908E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.375832E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.063406E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.885633E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.094052E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 2.870311E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.416159E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.469380E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.827962E+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= -3.510452E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.794869E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 1.158822E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.562473E+01 (total)
-RMS deviation from the reference structure: 4.105
- % of native contacts: 41.667
- % of nonnative contacts: 75.000
- contact order: 0.300
- TM-score with the reference structure: 0.29
-Conformation # 112
-
-Virtual-chain energies:
-
-EVDW= -5.242247E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.094253E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.039453E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.909704E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.130032E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.995764E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.202082E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -5.622197E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.322901E+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= 6.810647E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.713159E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -6.973771E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.668793E+01 (total)
-RMS deviation from the reference structure: 3.427
- % of native contacts: 50.000
- % of nonnative contacts: 72.727
- contact order: 0.401
- TM-score with the reference structure: 0.27
-Conformation # 113
-
-Virtual-chain energies:
-
-EVDW= -5.466147E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.757848E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.467737E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.411117E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.038551E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.535855E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.825309E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 1.369719E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.550888E+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= 2.418963E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.783418E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -5.376279E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.512031E+01 (total)
-RMS deviation from the reference structure: 4.896
- % of native contacts: 33.333
- % of nonnative contacts: 78.947
- contact order: 0.282
- TM-score with the reference structure: 0.27
-Conformation # 114
-
-Virtual-chain energies:
-
-EVDW= -5.268079E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.741509E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.630309E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.337914E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.721869E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.598975E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.157598E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -4.446267E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.037918E+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= -1.677141E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.721241E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -4.211287E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.409392E+01 (total)
-RMS deviation from the reference structure: 3.329
- % of native contacts: 16.667
- % of nonnative contacts: 85.714
- contact order: 0.312
- TM-score with the reference structure: 0.28
-Conformation # 115
-
-Virtual-chain energies:
-
-EVDW= -4.851068E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.559134E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.666728E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.081903E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.144644E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.433608E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.961358E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 4.923647E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.015026E+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= -2.200885E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.436547E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.211555E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.491695E+01 (total)
-RMS deviation from the reference structure: 4.101
- % of native contacts: 33.333
- % of nonnative contacts: 76.471
- contact order: 0.321
- TM-score with the reference structure: 0.31
-Conformation # 116
-
-Virtual-chain energies:
-
-EVDW= -5.346322E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.023761E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.998350E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.376509E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.884940E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.421117E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.581503E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 9.189180E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.527250E+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= -3.767583E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.842217E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.985463E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.952713E+01 (total)
-RMS deviation from the reference structure: 2.605
- % of native contacts: 50.000
- % of nonnative contacts: 71.429
- contact order: 0.290
- TM-score with the reference structure: 0.30
-Conformation # 117
-
-Virtual-chain energies:
-
-EVDW= -5.380388E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.929089E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.007499E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.522975E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.888611E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.005202E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.586364E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 1.416008E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.570784E+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= -5.751687E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.841096E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.063106E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -9.140481E+01 (total)
-RMS deviation from the reference structure: 2.858
- % of native contacts: 50.000
- % of nonnative contacts: 72.727
- contact order: 0.289
- TM-score with the reference structure: 0.31
-Conformation # 118
-
-Virtual-chain energies:
-
-EVDW= -5.473366E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.748520E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.408364E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.371021E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.653478E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.576976E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.362834E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -8.256213E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.182680E+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= -4.795840E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.913738E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -6.272803E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.531961E+01 (total)
-RMS deviation from the reference structure: 6.958
- % of native contacts: 33.333
- % of nonnative contacts: 78.947
- contact order: 0.242
- TM-score with the reference structure: 0.32
-Conformation # 119
-
-Virtual-chain energies:
-
-EVDW= -5.331289E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.197919E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.034185E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.415722E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.593423E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.257268E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.460077E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.555538E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.828408E+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= -5.731395E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.829565E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.497159E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.855785E+01 (total)
-RMS deviation from the reference structure: 2.345
- % of native contacts: 50.000
- % of nonnative contacts: 72.727
- contact order: 0.339
- TM-score with the reference structure: 0.30
-Conformation # 120
-
-Virtual-chain energies:
-
-EVDW= -5.245759E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.785545E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.565685E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.726442E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.671211E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.104623E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.056144E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.657052E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.969030E+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= -1.870574E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.838355E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.707941E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.350516E+01 (total)
-RMS deviation from the reference structure: 4.702
- % of native contacts: 25.000
- % of nonnative contacts: 85.714
- contact order: 0.333
- TM-score with the reference structure: 0.31
-Conformation # 121
-
-Virtual-chain energies:
-
-EVDW= -5.255036E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.319276E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.049037E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.373347E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.757464E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.334404E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.310507E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.922061E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.967022E+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= -8.513161E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.663557E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.138070E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.455116E+01 (total)
-RMS deviation from the reference structure: 5.585
- % of native contacts: 41.667
- % of nonnative contacts: 76.190
- contact order: 0.390
- TM-score with the reference structure: 0.31
-Conformation # 122
-
-Virtual-chain energies:
-
-EVDW= -5.397051E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.522836E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.637573E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.004786E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.737668E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.173907E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.419750E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 7.381508E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.527590E+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= -4.332358E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.653681E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.917443E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.810428E+01 (total)
-RMS deviation from the reference structure: 2.962
- % of native contacts: 50.000
- % of nonnative contacts: 72.727
- contact order: 0.312
- TM-score with the reference structure: 0.30
-Conformation # 123
-
-Virtual-chain energies:
-
-EVDW= -4.818315E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.869225E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.087120E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.098304E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.900804E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 2.979270E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.048510E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.670095E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.762313E+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= 1.112760E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.350125E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.989297E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.526164E+01 (total)
-RMS deviation from the reference structure: 4.105
- % of native contacts: 50.000
- % of nonnative contacts: 70.000
- contact order: 0.357
- TM-score with the reference structure: 0.31
-Conformation # 124
-
-Virtual-chain energies:
-
-EVDW= -5.216522E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.397929E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.099481E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.059393E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.016532E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.743461E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.139471E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.010814E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.096292E+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= -4.274862E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.929948E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.804395E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.839295E+01 (total)
-RMS deviation from the reference structure: 2.961
- % of native contacts: 25.000
- % of nonnative contacts: 85.000
- contact order: 0.250
- TM-score with the reference structure: 0.28
-Conformation # 125
-
-Virtual-chain energies:
-
-EVDW= -5.078950E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.913631E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.987614E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.172987E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.042024E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.081295E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.022220E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 6.869584E-02 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.216795E+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= -5.321539E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.944246E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.186088E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.377916E+01 (total)
-RMS deviation from the reference structure: 4.191
- % of native contacts: 33.333
- % of nonnative contacts: 80.952
- contact order: 0.294
- TM-score with the reference structure: 0.36
-Conformation # 126
-
-Virtual-chain energies:
-
-EVDW= -5.315045E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.487287E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.414539E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.008801E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.792331E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.397455E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 6.827420E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 2.220290E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.174877E+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= -3.627230E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.563713E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -4.295362E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.540774E+01 (total)
-RMS deviation from the reference structure: 5.716
- % of native contacts: 33.333
- % of nonnative contacts: 80.000
- contact order: 0.361
- TM-score with the reference structure: 0.29
-Conformation # 127
-
-Virtual-chain energies:
-
-EVDW= -5.219792E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.767414E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.382230E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -4.109974E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.128860E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.503076E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.940973E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 6.380910E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.982760E+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= -5.301500E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.491043E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.548721E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.424020E+01 (total)
-RMS deviation from the reference structure: 3.844
- % of native contacts: 41.667
- % of nonnative contacts: 76.190
- contact order: 0.335
- TM-score with the reference structure: 0.27
-Conformation # 128
-
-Virtual-chain energies:
-
-EVDW= -5.109617E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.613037E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.116321E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.004613E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.783319E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.334490E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.888703E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.266939E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.914308E+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= -3.941928E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.833628E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.484904E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.611861E+01 (total)
-RMS deviation from the reference structure: 6.516
- % of native contacts: 16.667
- % of nonnative contacts: 88.889
- contact order: 0.240
- TM-score with the reference structure: 0.29
-Conformation # 129
-
-Virtual-chain energies:
-
-EVDW= -4.991929E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.429486E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.131385E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.881675E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.192360E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.779318E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.133681E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 1.496256E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.165029E+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= -6.689023E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 2.142960E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.161631E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.498152E+01 (total)
-RMS deviation from the reference structure: 4.133
- % of native contacts: 33.333
- % of nonnative contacts: 80.952
- contact order: 0.292
- TM-score with the reference structure: 0.33
-Conformation # 130
-
-Virtual-chain energies:
-
-EVDW= -5.390344E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.964969E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.013023E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.566425E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.096682E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.208028E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.040709E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -3.597037E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.941283E+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= 1.127071E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.979077E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.398058E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.556338E+01 (total)
-RMS deviation from the reference structure: 4.737
- % of native contacts: 25.000
- % of nonnative contacts: 84.211
- contact order: 0.323
- TM-score with the reference structure: 0.29
-Conformation # 131
-
-Virtual-chain energies:
-
-EVDW= -4.897358E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.915164E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.616403E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.790274E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.976098E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.234260E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.585411E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.311838E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.707833E+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= 9.255826E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.512623E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.021034E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.557646E+01 (total)
-RMS deviation from the reference structure: 4.777
- % of native contacts: 16.667
- % of nonnative contacts: 85.714
- contact order: 0.419
- TM-score with the reference structure: 0.31
-Conformation # 132
-
-Virtual-chain energies:
-
-EVDW= -5.235574E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.207795E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.071050E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.711560E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.941221E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.129141E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.124428E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -6.971892E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.103883E+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= -6.315052E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 2.005795E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -8.402141E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.583962E+01 (total)
-RMS deviation from the reference structure: 2.352
- % of native contacts: 66.667
- % of nonnative contacts: 61.905
- contact order: 0.281
- TM-score with the reference structure: 0.33
-Conformation # 133
-
-Virtual-chain energies:
-
-EVDW= -5.189506E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.757256E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.838629E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.633343E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.915135E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.536124E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.916706E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.210189E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.380771E+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= 1.990572E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.962722E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.617477E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.434067E+01 (total)
-RMS deviation from the reference structure: 6.540
- % of native contacts: 33.333
- % of nonnative contacts: 76.471
- contact order: 0.230
- TM-score with the reference structure: 0.31
-Conformation # 134
-
-Virtual-chain energies:
-
-EVDW= -5.756768E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.536445E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.876928E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.032442E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.564439E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.664898E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.344200E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -5.974411E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.272068E+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= -3.448782E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.772446E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.314834E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.641183E+01 (total)
-RMS deviation from the reference structure: 5.109
- % of native contacts: 33.333
- % of nonnative contacts: 78.947
- contact order: 0.273
- TM-score with the reference structure: 0.29
-Conformation # 135
-
-Virtual-chain energies:
-
-EVDW= -5.430664E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.524149E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.366314E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.848517E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.707435E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 6.001359E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.757863E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -4.223698E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.061723E+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= -3.157446E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.909439E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.376186E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.703953E+01 (total)
-RMS deviation from the reference structure: 6.698
- % of native contacts: 33.333
- % of nonnative contacts: 78.947
- contact order: 0.232
- TM-score with the reference structure: 0.29
-Conformation # 136
-
-Virtual-chain energies:
-
-EVDW= -5.137156E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.826055E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -5.567244E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.534349E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.385073E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.354439E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 2.827096E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 4.225704E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -3.948159E+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= -1.189868E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 6.395222E+00 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 1.667000E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.443194E+01 (total)
-RMS deviation from the reference structure: 4.404
- % of native contacts: 25.000
- % of nonnative contacts: 83.333
- contact order: 0.432
- TM-score with the reference structure: 0.16
-Conformation # 137
-
-Virtual-chain energies:
-
-EVDW= -5.367335E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.318763E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.058133E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.406713E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.243962E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.746250E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.207439E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -4.580578E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.450450E+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= -1.356087E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 2.003313E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.817199E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.552006E+01 (total)
-RMS deviation from the reference structure: 4.658
- % of native contacts: 25.000
- % of nonnative contacts: 86.957
- contact order: 0.318
- TM-score with the reference structure: 0.28
-Conformation # 138
-
-Virtual-chain energies:
-
-EVDW= -5.300634E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.615508E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -6.090571E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.887526E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.653731E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.899934E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 4.951002E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 4.423525E-02 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.299857E+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= -3.560420E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.260466E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.665032E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.435777E+01 (total)
-RMS deviation from the reference structure: 4.236
- % of native contacts: 50.000
- % of nonnative contacts: 68.421
- contact order: 0.400
- TM-score with the reference structure: 0.24
-Conformation # 139
-
-Virtual-chain energies:
-
-EVDW= -5.244727E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.734513E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.172651E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.521873E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.199965E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.745964E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.357475E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.633357E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -9.060955E+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= -1.337503E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.868176E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.054648E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.835924E+01 (total)
-RMS deviation from the reference structure: 2.565
- % of native contacts: 50.000
- % of nonnative contacts: 64.706
- contact order: 0.316
- TM-score with the reference structure: 0.30
-Conformation # 140
-
-Virtual-chain energies:
-
-EVDW= -5.645152E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 6.044598E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.145363E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.092802E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.030258E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.586688E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.183785E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 2.569806E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.174136E+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= -1.712786E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.731777E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -6.682442E-02 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.669181E+01 (total)
-RMS deviation from the reference structure: 4.091
- % of native contacts: 33.333
- % of nonnative contacts: 85.185
- contact order: 0.357
- TM-score with the reference structure: 0.29
-Conformation # 141
-
-Virtual-chain energies:
-
-EVDW= -5.034205E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.442170E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.209548E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -9.416208E+00 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.015084E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.578630E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.459114E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.096650E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -9.000035E+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= -6.524371E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 2.030175E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 6.079497E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.569521E+01 (total)
-RMS deviation from the reference structure: 1.555
- % of native contacts: 66.667
- % of nonnative contacts: 60.000
- contact order: 0.264
- TM-score with the reference structure: 0.33
-Conformation # 142
-
-Virtual-chain energies:
-
-EVDW= -4.896797E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.899688E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.384341E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.361884E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.763436E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 2.108321E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.451765E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.117554E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.527031E+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= -8.815640E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.597311E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 6.878322E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.402264E+01 (total)
-RMS deviation from the reference structure: 4.847
- % of native contacts: 25.000
- % of nonnative contacts: 82.353
- contact order: 0.393
- TM-score with the reference structure: 0.28
-Conformation # 143
-
-Virtual-chain energies:
-
-EVDW= -5.168287E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.466215E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.769282E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.996642E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.757046E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.149283E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.785044E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.049605E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.622622E+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= -1.141042E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.805023E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.270394E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.521141E+01 (total)
-RMS deviation from the reference structure: 4.999
- % of native contacts: 41.667
- % of nonnative contacts: 75.000
- contact order: 0.332
- TM-score with the reference structure: 0.31
-Conformation # 144
-
-Virtual-chain energies:
-
-EVDW= -5.547648E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.257667E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.074344E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.074808E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.852280E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.704278E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.247299E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.450897E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.047102E+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= -2.462344E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 2.058169E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 9.036316E-02 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.597576E+01 (total)
-RMS deviation from the reference structure: 2.114
- % of native contacts: 58.333
- % of nonnative contacts: 69.565
- contact order: 0.354
- TM-score with the reference structure: 0.30
-Conformation # 145
-
-Virtual-chain energies:
-
-EVDW= -5.575753E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.509284E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.110953E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.497661E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.835896E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.966412E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.307339E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.560249E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.435212E+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= -2.372683E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.993729E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -5.666365E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.536057E+01 (total)
-RMS deviation from the reference structure: 2.696
- % of native contacts: 50.000
- % of nonnative contacts: 68.421
- contact order: 0.342
- TM-score with the reference structure: 0.30
-Conformation # 146
-
-Virtual-chain energies:
-
-EVDW= -4.706778E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.079802E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.896255E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.797725E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.035765E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 2.621484E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.445699E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 7.402409E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.810555E+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= -1.798875E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.595764E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -4.683044E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.433961E+01 (total)
-RMS deviation from the reference structure: 4.735
- % of native contacts: 25.000
- % of nonnative contacts: 84.211
- contact order: 0.404
- TM-score with the reference structure: 0.30
-Conformation # 147
-
-Virtual-chain energies:
-
-EVDW= -5.155740E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.819225E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.335415E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.925201E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.648122E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 2.712286E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.176786E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.216196E-02 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.235443E+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= -5.791411E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.316162E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.942828E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.671359E+01 (total)
-RMS deviation from the reference structure: 3.593
- % of native contacts: 41.667
- % of nonnative contacts: 76.190
- contact order: 0.381
- TM-score with the reference structure: 0.27
-Conformation # 148
-
-Virtual-chain energies:
-
-EVDW= -5.359520E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.873015E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.716418E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.501093E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.731397E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.018699E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.680233E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -8.194496E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.604673E+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= -4.929522E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.525267E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.006970E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.724651E+01 (total)
-RMS deviation from the reference structure: 3.544
- % of native contacts: 58.333
- % of nonnative contacts: 65.000
- contact order: 0.318
- TM-score with the reference structure: 0.28
-Conformation # 149
-
-Virtual-chain energies:
-
-EVDW= -5.240861E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.463184E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.976357E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.251548E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.889332E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.021376E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.528147E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.299416E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.016904E+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= -3.474934E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.497718E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -9.722638E-02 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.619048E+01 (total)
-RMS deviation from the reference structure: 3.750
- % of native contacts: 41.667
- % of nonnative contacts: 76.190
- contact order: 0.390
- TM-score with the reference structure: 0.30
-Conformation # 150
-
-Virtual-chain energies:
-
-EVDW= -5.396918E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.430139E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.179463E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.128989E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.421375E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.086691E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 6.028777E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 2.895196E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.095508E+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= -2.618368E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.479259E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -5.330205E-02 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.603089E+01 (total)
-RMS deviation from the reference structure: 3.301
- % of native contacts: 66.667
- % of nonnative contacts: 60.000
- contact order: 0.295
- TM-score with the reference structure: 0.30
-Conformation # 151
-
-Virtual-chain energies:
-
-EVDW= -5.330571E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.282896E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.267857E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.994821E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.994139E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.598401E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.245756E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -4.582350E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.968019E+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= 1.226798E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.780270E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.050122E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.334147E+01 (total)
-RMS deviation from the reference structure: 4.004
- % of native contacts: 33.333
- % of nonnative contacts: 78.947
- contact order: 0.361
- TM-score with the reference structure: 0.28
-Conformation # 152
-
-Virtual-chain energies:
-
-EVDW= -5.315670E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.772062E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.983713E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.007515E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.848400E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.971038E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.032008E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 2.546373E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.816310E+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= -4.178448E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.548422E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.915491E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.999497E+01 (total)
-RMS deviation from the reference structure: 3.174
- % of native contacts: 66.667
- % of nonnative contacts: 63.636
- contact order: 0.275
- TM-score with the reference structure: 0.30
-Conformation # 153
-
-Virtual-chain energies:
-
-EVDW= -5.568478E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.586926E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.771879E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.086866E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.770631E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.192693E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.376769E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -3.042697E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.628283E+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= 3.792471E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.739286E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.555316E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.805524E+01 (total)
-RMS deviation from the reference structure: 4.108
- % of native contacts: 33.333
- % of nonnative contacts: 81.818
- contact order: 0.374
- TM-score with the reference structure: 0.27
-Conformation # 154
-
-Virtual-chain energies:
-
-EVDW= -5.249585E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.202786E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.767928E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.826543E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.674459E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 2.612666E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.759308E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.920498E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.787297E+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= 6.220521E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.591956E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 4.970434E-02 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.587356E+01 (total)
-RMS deviation from the reference structure: 4.128
- % of native contacts: 25.000
- % of nonnative contacts: 85.714
- contact order: 0.405
- TM-score with the reference structure: 0.26
-Conformation # 155
-
-Virtual-chain energies:
-
-EVDW= -5.102477E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.347916E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.144876E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.468088E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.097735E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.815886E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.388736E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 1.983706E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.097906E+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= -7.695389E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.882668E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.962572E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.379630E+01 (total)
-RMS deviation from the reference structure: 3.185
- % of native contacts: 33.333
- % of nonnative contacts: 80.000
- contact order: 0.291
- TM-score with the reference structure: 0.39
-Conformation # 156
-
-Virtual-chain energies:
-
-EVDW= -5.177081E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.779995E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.842012E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.872860E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.856523E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.905271E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.244510E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.026737E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.770850E+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= 3.308964E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.675411E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -7.434265E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.424745E+01 (total)
-RMS deviation from the reference structure: 5.388
- % of native contacts: 33.333
- % of nonnative contacts: 80.000
- contact order: 0.230
- TM-score with the reference structure: 0.29
-Conformation # 157
-
-Virtual-chain energies:
-
-EVDW= -5.147910E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.633668E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.433806E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.368878E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.131296E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.050285E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.189208E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.180633E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.699077E+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= -2.127433E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.639522E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 1.167347E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.695970E+01 (total)
-RMS deviation from the reference structure: 3.789
- % of native contacts: 33.333
- % of nonnative contacts: 80.000
- contact order: 0.393
- TM-score with the reference structure: 0.26
-Conformation # 158
-
-Virtual-chain energies:
-
-EVDW= -5.595943E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.650350E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.998444E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.278258E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.883673E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.943259E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.043143E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.731756E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.305538E+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= 1.827442E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.947154E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -5.488161E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.430218E+01 (total)
-RMS deviation from the reference structure: 7.144
- % of native contacts: 16.667
- % of nonnative contacts: 90.000
- contact order: 0.270
- TM-score with the reference structure: 0.30
-Conformation # 159
-
-Virtual-chain energies:
-
-EVDW= -5.279788E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.320685E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.623059E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.609650E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.956218E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.898284E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.671272E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.971715E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.391223E+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= -1.117558E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.837988E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -4.530384E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.503867E+01 (total)
-RMS deviation from the reference structure: 4.715
- % of native contacts: 41.667
- % of nonnative contacts: 73.684
- contact order: 0.337
- TM-score with the reference structure: 0.31
-Conformation # 160
-
-Virtual-chain energies:
-
-EVDW= -5.228108E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.964236E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.320658E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.852553E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.819485E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.190531E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.954316E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.031568E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.496078E+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= -2.981529E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.625953E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 4.057453E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.385496E+01 (total)
-RMS deviation from the reference structure: 4.542
- % of native contacts: 41.667
- % of nonnative contacts: 76.190
- contact order: 0.294
- TM-score with the reference structure: 0.28
-Conformation # 161
-
-Virtual-chain energies:
-
-EVDW= -5.365630E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.783554E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.158657E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -4.130717E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.800202E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.046999E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.342563E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 8.754029E-02 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.094887E+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= -5.988724E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.313683E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.659102E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.907503E+01 (total)
-RMS deviation from the reference structure: 3.731
- % of native contacts: 41.667
- % of nonnative contacts: 78.261
- contact order: 0.399
- TM-score with the reference structure: 0.29
-Conformation # 162
-
-Virtual-chain energies:
-
-EVDW= -5.297241E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.274991E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.752533E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.449287E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.874614E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.442281E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.875978E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.382058E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.481851E+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= -2.104275E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.906682E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.688554E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.712038E+01 (total)
-RMS deviation from the reference structure: 3.306
- % of native contacts: 41.667
- % of nonnative contacts: 76.190
- contact order: 0.333
- TM-score with the reference structure: 0.30
-Conformation # 163
-
-Virtual-chain energies:
-
-EVDW= -5.413707E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.954998E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.679720E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.856148E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.094019E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 2.948753E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.011391E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 1.502157E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.710999E+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= -4.607027E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.617396E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 7.682222E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.789424E+01 (total)
-RMS deviation from the reference structure: 4.237
- % of native contacts: 33.333
- % of nonnative contacts: 81.818
- contact order: 0.382
- TM-score with the reference structure: 0.22
-Conformation # 164
-
-Virtual-chain energies:
-
-EVDW= -5.313241E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.463756E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.413626E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.015790E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.651385E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 2.545178E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.548845E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.278906E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.113233E+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= 4.911370E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.596022E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 2.487297E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.370968E+01 (total)
-RMS deviation from the reference structure: 2.831
- % of native contacts: 66.667
- % of nonnative contacts: 57.895
- contact order: 0.344
- TM-score with the reference structure: 0.28
-Conformation # 165
-
-Virtual-chain energies:
-
-EVDW= -5.153043E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.612541E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -6.648732E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.668268E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.891116E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.558674E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.961971E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.282328E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.938078E+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= 4.734269E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.432446E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 3.015683E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.379960E+01 (total)
-RMS deviation from the reference structure: 5.136
- % of native contacts: 33.333
- % of nonnative contacts: 78.947
- contact order: 0.361
- TM-score with the reference structure: 0.29
-Conformation # 166
-
-Virtual-chain energies:
-
-EVDW= -5.333372E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.214174E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.906326E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.512722E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.652211E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.160302E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.267970E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.908139E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.039359E+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= -2.218988E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.594634E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.696019E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.559590E+01 (total)
-RMS deviation from the reference structure: 3.750
- % of native contacts: 41.667
- % of nonnative contacts: 76.190
- contact order: 0.310
- TM-score with the reference structure: 0.28
-Conformation # 167
-
-Virtual-chain energies:
-
-EVDW= -5.233590E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.579514E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.564930E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.120477E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.894754E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.277457E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.104404E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 6.917440E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.483246E+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= -3.661145E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.583297E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.424703E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.814729E+01 (total)
-RMS deviation from the reference structure: 2.874
- % of native contacts: 50.000
- % of nonnative contacts: 68.421
- contact order: 0.280
- TM-score with the reference structure: 0.30
-Conformation # 168
-
-Virtual-chain energies:
-
-EVDW= -5.458793E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.766631E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.173342E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.962083E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.686263E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.840518E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.603432E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 1.583738E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.969786E+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= -5.235372E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.642394E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.159021E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.944589E+01 (total)
-RMS deviation from the reference structure: 3.337
- % of native contacts: 66.667
- % of nonnative contacts: 65.217
- contact order: 0.292
- TM-score with the reference structure: 0.32
-Conformation # 169
-
-Virtual-chain energies:
-
-EVDW= -5.590732E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.995853E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.141290E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.105990E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.856202E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.525809E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.175106E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 3.341591E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.129823E+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= -1.773622E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.723980E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.179139E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.467517E+01 (total)
-RMS deviation from the reference structure: 4.091
- % of native contacts: 33.333
- % of nonnative contacts: 84.615
- contact order: 0.348
- TM-score with the reference structure: 0.29
-Conformation # 170
-
-Virtual-chain energies:
-
-EVDW= -5.107685E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.019644E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.102648E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.175857E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.744361E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.045474E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.404197E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 1.085575E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.901861E+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= -2.145183E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.564513E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.510831E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.408412E+01 (total)
-RMS deviation from the reference structure: 3.110
- % of native contacts: 33.333
- % of nonnative contacts: 76.471
- contact order: 0.299
- TM-score with the reference structure: 0.33
-Conformation # 171
-
-Virtual-chain energies:
-
-EVDW= -5.217352E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.316961E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.069920E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.892002E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.772511E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.512023E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.107330E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.383318E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.063653E+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= -6.405779E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.858577E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 4.245264E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.547741E+01 (total)
-RMS deviation from the reference structure: 3.320
- % of native contacts: 16.667
- % of nonnative contacts: 88.235
- contact order: 0.214
- TM-score with the reference structure: 0.30
-Conformation # 172
-
-Virtual-chain energies:
-
-EVDW= -4.839580E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.889246E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.598716E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.185314E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.052576E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.004324E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.766751E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.798647E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.964569E+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= -3.281615E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.899722E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.695619E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.487372E+01 (total)
-RMS deviation from the reference structure: 4.975
- % of native contacts: 25.000
- % of nonnative contacts: 84.211
- contact order: 0.347
- TM-score with the reference structure: 0.29
-Conformation # 173
-
-Virtual-chain energies:
-
-EVDW= -5.015016E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.113225E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.474319E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.682693E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.151048E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.973030E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.190882E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.688993E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.420196E+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= 1.938213E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.491488E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 2.365184E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.337470E+01 (total)
-RMS deviation from the reference structure: 3.069
- % of native contacts: 66.667
- % of nonnative contacts: 60.000
- contact order: 0.389
- TM-score with the reference structure: 0.26
-Conformation # 174
-
-Virtual-chain energies:
-
-EVDW= -4.974371E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 6.138501E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.211902E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.711637E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.653084E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.770948E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.186215E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.161305E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -9.444581E+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= -8.220764E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.774769E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -5.603037E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.741118E+01 (total)
-RMS deviation from the reference structure: 3.130
- % of native contacts: 58.333
- % of nonnative contacts: 66.667
- contact order: 0.286
- TM-score with the reference structure: 0.29
-Conformation # 175
-
-Virtual-chain energies:
-
-EVDW= -5.137612E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.959966E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -6.740236E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.806593E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.958164E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.555228E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.263582E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.735827E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.165245E+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= 5.494240E-02 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.400654E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.689468E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.362585E+01 (total)
-RMS deviation from the reference structure: 5.668
- % of native contacts: 33.333
- % of nonnative contacts: 78.947
- contact order: 0.304
- TM-score with the reference structure: 0.33
-Conformation # 176
-
-Virtual-chain energies:
-
-EVDW= -5.116510E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.887010E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.097210E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.484460E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.784298E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 2.527594E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 7.281864E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.724487E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.411070E+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= -9.196959E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.497571E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.384316E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.642954E+01 (total)
-RMS deviation from the reference structure: 4.518
- % of native contacts: 33.333
- % of nonnative contacts: 80.952
- contact order: 0.400
- TM-score with the reference structure: 0.28
-Conformation # 177
-
-Virtual-chain energies:
-
-EVDW= -5.659847E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.440378E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.058589E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.206716E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.555448E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 5.100877E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.252722E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.967396E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.295317E+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= -8.453020E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.901768E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 2.616127E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.435779E+01 (total)
-RMS deviation from the reference structure: 2.834
- % of native contacts: 41.667
- % of nonnative contacts: 79.167
- contact order: 0.343
- TM-score with the reference structure: 0.33
-Conformation # 178
-
-Virtual-chain energies:
-
-EVDW= -4.943523E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.215547E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -4.837284E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.382276E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.905376E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.200206E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 4.610562E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -5.186087E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -3.289174E+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= 2.475589E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 9.173584E+00 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.560244E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.429116E+01 (total)
-RMS deviation from the reference structure: 5.777
- % of native contacts: 33.333
- % of nonnative contacts: 71.429
- contact order: 0.370
- TM-score with the reference structure: 0.26
-Conformation # 179
-
-Virtual-chain energies:
-
-EVDW= -5.042477E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.031553E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.977371E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.150960E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.137173E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.365134E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.826290E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 1.139936E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.122866E+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= -2.376003E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.812842E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.968979E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.469444E+01 (total)
-RMS deviation from the reference structure: 3.290
- % of native contacts: 41.667
- % of nonnative contacts: 75.000
- contact order: 0.327
- TM-score with the reference structure: 0.28
-Conformation # 180
-
-Virtual-chain energies:
-
-EVDW= -5.294899E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.812382E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.213611E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.157043E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.855573E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.654537E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.779049E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.219930E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.978886E+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= -4.539114E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.824649E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.513985E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.730857E+01 (total)
-RMS deviation from the reference structure: 6.420
- % of native contacts: 16.667
- % of nonnative contacts: 89.474
- contact order: 0.242
- TM-score with the reference structure: 0.29
-Conformation # 181
-
-Virtual-chain energies:
-
-EVDW= -5.167434E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.104411E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.084604E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.602443E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.813913E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.983672E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.253011E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.084881E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.355084E+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= -2.785905E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 2.099811E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.656317E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.506024E+01 (total)
-RMS deviation from the reference structure: 3.374
- % of native contacts: 33.333
- % of nonnative contacts: 78.947
- contact order: 0.189
- TM-score with the reference structure: 0.28
-Conformation # 182
-
-Virtual-chain energies:
-
-EVDW= -5.183765E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.743468E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.154358E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.167393E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.499152E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.142622E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.130861E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -3.803468E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.666203E+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= -4.392360E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.499058E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -4.416254E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.505513E+01 (total)
-RMS deviation from the reference structure: 4.486
- % of native contacts: 33.333
- % of nonnative contacts: 80.952
- contact order: 0.335
- TM-score with the reference structure: 0.30
-Conformation # 183
-
-Virtual-chain energies:
-
-EVDW= -5.290662E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.203536E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.058170E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.801336E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.072209E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.100335E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.109474E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -6.266648E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.995701E+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= -6.493518E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.980891E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -9.313998E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.760333E+01 (total)
-RMS deviation from the reference structure: 2.398
- % of native contacts: 66.667
- % of nonnative contacts: 61.905
- contact order: 0.281
- TM-score with the reference structure: 0.33
-Conformation # 184
-
-Virtual-chain energies:
-
-EVDW= -5.318955E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.969908E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.045343E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.798249E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.003468E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.676989E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.251207E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.680267E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.570199E+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= 7.288076E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.891175E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.776835E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -9.019365E+01 (total)
-RMS deviation from the reference structure: 3.728
- % of native contacts: 33.333
- % of nonnative contacts: 81.818
- contact order: 0.374
- TM-score with the reference structure: 0.28
-Conformation # 185
-
-Virtual-chain energies:
-
-EVDW= -5.122106E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.786912E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.002588E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.521081E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.291917E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.728613E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.028393E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 3.914362E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.994705E+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= -4.417315E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.652343E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -5.623878E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.705950E+01 (total)
-RMS deviation from the reference structure: 3.761
- % of native contacts: 41.667
- % of nonnative contacts: 75.000
- contact order: 0.307
- TM-score with the reference structure: 0.28
-Conformation # 186
-
-Virtual-chain energies:
-
-EVDW= -5.528012E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.375489E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.806498E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.103907E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.586159E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.123198E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.267755E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.792587E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.844226E+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= 2.795387E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.485417E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= 6.474531E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.409360E+01 (total)
-RMS deviation from the reference structure: 5.093
- % of native contacts: 25.000
- % of nonnative contacts: 86.364
- contact order: 0.357
- TM-score with the reference structure: 0.28
-Conformation # 187
-
-Virtual-chain energies:
-
-EVDW= -5.088958E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.623924E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.556489E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.950097E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.688658E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.133109E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.927255E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 2.342472E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.150829E+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= -5.357881E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.835917E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -5.440459E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.492761E+01 (total)
-RMS deviation from the reference structure: 2.238
- % of native contacts: 41.667
- % of nonnative contacts: 75.000
- contact order: 0.336
- TM-score with the reference structure: 0.37
-Conformation # 188
-
-Virtual-chain energies:
-
-EVDW= -5.396319E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.559281E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -6.291020E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.749080E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.846173E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.909050E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 6.041038E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 6.820865E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.213271E+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= -3.741048E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.339565E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.117899E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.410660E+01 (total)
-RMS deviation from the reference structure: 5.616
- % of native contacts: 16.667
- % of nonnative contacts: 87.500
- contact order: 0.355
- TM-score with the reference structure: 0.24
-Conformation # 189
-
-Virtual-chain energies:
-
-EVDW= -5.263057E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 5.408080E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.113442E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.324953E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.095652E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.467366E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.263671E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.837499E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -8.539627E+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= -2.807481E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 2.011410E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -5.825006E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.802600E+01 (total)
-RMS deviation from the reference structure: 2.436
- % of native contacts: 58.333
- % of nonnative contacts: 61.111
- contact order: 0.308
- TM-score with the reference structure: 0.29
-Conformation # 190
-
-Virtual-chain energies:
-
-EVDW= -5.038688E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.850968E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -1.024886E+02 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.443982E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.961789E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.782770E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.110483E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.778135E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -7.325016E+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= -2.719852E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.743726E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -7.097684E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.406973E+01 (total)
-RMS deviation from the reference structure: 2.163
- % of native contacts: 50.000
- % of nonnative contacts: 66.667
- contact order: 0.323
- TM-score with the reference structure: 0.31
-Conformation # 191
-
-Virtual-chain energies:
-
-EVDW= -5.073873E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.056596E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.352338E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.919020E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.957063E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.761694E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.000854E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.546639E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.250777E+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= 2.737274E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.727534E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.546895E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.472478E+01 (total)
-RMS deviation from the reference structure: 5.554
- % of native contacts: 25.000
- % of nonnative contacts: 85.000
- contact order: 0.316
- TM-score with the reference structure: 0.31
-Conformation # 192
-
-Virtual-chain energies:
-
-EVDW= -5.120453E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.128919E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.326868E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.767219E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.027511E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.642033E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 9.392970E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.988929E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.319094E+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= -9.628277E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.739036E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.959789E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.706537E+01 (total)
-RMS deviation from the reference structure: 5.028
- % of native contacts: 50.000
- % of nonnative contacts: 70.000
- contact order: 0.282
- TM-score with the reference structure: 0.33
-Conformation # 193
-
-Virtual-chain energies:
-
-EVDW= -5.549348E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.532223E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.233263E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.144795E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.501134E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.260463E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 5.996062E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 1.862331E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.112939E+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= -2.678980E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.476248E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.490907E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.792121E+01 (total)
-RMS deviation from the reference structure: 3.379
- % of native contacts: 58.333
- % of nonnative contacts: 65.000
- contact order: 0.307
- TM-score with the reference structure: 0.30
-Conformation # 194
-
-Virtual-chain energies:
-
-EVDW= -5.151011E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.463203E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.106778E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.006749E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.875413E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.400161E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.056548E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.360474E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.774041E+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= 4.233186E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.831071E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.527068E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.439082E+01 (total)
-RMS deviation from the reference structure: 4.765
- % of native contacts: 25.000
- % of nonnative contacts: 84.211
- contact order: 0.378
- TM-score with the reference structure: 0.26
-Conformation # 195
-
-Virtual-chain energies:
-
-EVDW= -5.188871E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.830631E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -6.851210E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.174158E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.934666E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.572018E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.744851E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -2.421168E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.113139E+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= 4.057495E-02 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.391153E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.065036E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.637917E+01 (total)
-RMS deviation from the reference structure: 4.817
- % of native contacts: 16.667
- % of nonnative contacts: 90.476
- contact order: 0.407
- TM-score with the reference structure: 0.32
-Conformation # 196
-
-Virtual-chain energies:
-
-EVDW= -5.689562E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.953417E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -6.575149E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -3.242620E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.655341E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.668342E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 5.437181E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= 1.050091E-02 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.033938E+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= 6.645582E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.246771E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -7.467353E-01 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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.887143E+01 (total)
-RMS deviation from the reference structure: 4.090
- % of native contacts: 41.667
- % of nonnative contacts: 77.273
- contact order: 0.430
- TM-score with the reference structure: 0.23
-Conformation # 197
-
-Virtual-chain energies:
-
-EVDW= -5.270798E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.599898E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -9.159124E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.269573E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -4.033579E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.337685E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 1.002726E+01 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.606533E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.856126E+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= -2.811716E-01 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.817794E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.709213E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.752371E+01 (total)
-RMS deviation from the reference structure: 4.660
- % of native contacts: 58.333
- % of nonnative contacts: 66.667
- contact order: 0.327
- TM-score with the reference structure: 0.30
-Conformation # 198
-
-Virtual-chain energies:
-
-EVDW= -5.176116E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.918402E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -7.508123E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -1.767170E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.849045E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 4.386108E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.613556E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -1.102560E+00 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -5.446174E+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= 2.582088E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.431340E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -3.237542E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.558028E+01 (total)
-RMS deviation from the reference structure: 4.677
- % of native contacts: 25.000
- % of nonnative contacts: 82.353
- contact order: 0.447
- TM-score with the reference structure: 0.29
-Conformation # 199
-
-Virtual-chain energies:
-
-EVDW= -5.087798E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 4.564237E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -8.564925E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.233342E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.877960E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.756012E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 8.658746E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -3.650755E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -6.431423E+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= -4.083907E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.665893E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -2.809997E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.334629E+01 (total)
-RMS deviation from the reference structure: 4.681
- % of native contacts: 25.000
- % of nonnative contacts: 84.211
- contact order: 0.330
- TM-score with the reference structure: 0.29
-Conformation # 200
-
-Virtual-chain energies:
-
-EVDW= -5.424966E+01 WEIGHT= 1.352790D+00 (SC-SC)
-EVDW2= 3.739722E+01 WEIGHT= 1.593040D+00 (SC-p)
-EES= -6.507967E+01 WEIGHT= 7.153400D-01 (p-p)
-EVDWPP= -2.899900E+01 WEIGHT= 1.137100D-01 (p-p VDW)
-ESTR= 0.000000E+00 WEIGHT= 1.000000D+00 (stretching)
-EBE= -3.664801E+01 WEIGHT= 1.138730D+00 (bending)
-ESC= 3.556748E+01 WEIGHT= 1.625800D-01 (SC local)
-ETORS= 5.566836E+00 WEIGHT= 1.985990D+00 (torsional)
-ETORSD= -9.866384E-01 WEIGHT= 1.570690D+00 (double torsional)
-EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
-ECORR4= -4.817312E+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= -2.342359E+00 WEIGHT= 1.603600D-01 (electrostatic-local)
-ETURN3= 1.437203E+01 WEIGHT= 1.687220D+00 (turns, 3rd order)
-ETURN4= -1.758926E+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)
-EDFAD= 2.377498-315 (DFA distance energy)
-EDFAT= 6.953299-310 (DFA torsion energy)
-EDFAN= 1.976263-323 (DFA NCa energy)
-EDFAB= 8.487983-314 (DFA Beta energy)
-ETOT= -8.806015E+01 (total)
-RMS deviation from the reference structure: 4.376
- % of native contacts: 41.667
- % of nonnative contacts: 78.261
- contact order: 0.387
- TM-score with the reference structure: 0.28
-CG processor 0 is finishing work.
- Total wall clock time 1.41796875000000 sec
projects / unres.git / blobdiff