--- /dev/null
+--------------------------------------------------------------------------------
+ FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file : 4P5_iter33_3_i3.inp
+ Output file : 4P5_iter33_3_i3.out_GB000
+
+ Sidechain potential file : /users2/czarek/UNRES/GIT/unres/PARAM/sc_GB_opt.4P5_iter33_3r
+ SCp potential file : /users2/czarek/UNRES/GIT/unres/PARAM/scp.parm
+ Electrostatic potential file : /users2/czarek/UNRES/GIT/unres/PARAM/electr_631Gdp.parm
+ Cumulant coefficient file : /users2/czarek/UNRES/GIT/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ Torsional parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/torsion_631Gdp.parm
+ Double torsional parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/torsion_double_631Gdp.parm
+ SCCOR parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/rotcorr_AM1.parm
+ Bond & inertia constant file : /users2/czarek/UNRES/GIT/unres/PARAM/bond.parm
+ Bending parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/thetaml.5parm
+ Rotamer parameter file : /users2/czarek/UNRES/GIT/unres/PARAM/scgauss.parm
+ Threading database : /users2/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 0.40360 build 5
+ compiled Fri Dec 5 13:03:26 2014
+ compiled by czarek@piasek4
+ OS name: Linux
+ OS release: 3.2.0-70-generic
+ OS version: #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014
+ flags:
+ INSTALL_DIR = /users/software/mpich2-1.4.1p1_gnu
+ FC= gfortran
+ OPT = -O
+ FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+ FFLAGS1 = -c -I$(INSTALL_DIR)/include
+ FFLAGS2 = -c -O0 -I$(INSTALL_DIR)/include
+ FFLAGS3 = -c -O -I$(INSTALL_DIR)/include
+ FFLAGSE = -c -O3 -I$(INSTALL_DIR)/include
+ LIBS = -L$(INSTALL_DIR)/lib -lmpich -lmpl
+ ARCH = LINUX
+ PP = /lib/cpp -P
+ object = unres_csa.o arcos.o cartprint.o chainb...
+ GAB: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD64 ...
+ GAB: BIN = ../../../bin/unres/CSA/unres_csa_gfo...
+ E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DG77 -DAMD...
+ E0LL2Y: BIN = ../../../bin/unres/CSA/unres_csa_...
+ CASP3: CPPFLAGS = -DLINUX -DG77 -DISNAN -DMP -D...
+ CASP3: BIN = ../../../bin/unres/CSA/unres_csa_g...
+ 4P: CPPFLAGS = -DLINUX -DG77 -DISNAN -DMP -DMPI...
+ 4P: BIN = ../../../bin/unres/CSA/unres_csa_gfor...
+ ++++ End of compile info ++++
+
+Potential is GB , exponents are 6 12
+
+Disulfide bridge parameters:
+S-S bridge energy: -5.50
+d0cm: 3.78 akcm: 15.10
+akth: 11.00 akct: 12.00
+v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
+ MPI: node= 0 iseed= -540860
+ ran_num 0.98779134054523510
+RMSDBC = 3.0
+RMSDBC1 = 0.5
+RMSDBC1MAX = 1.5
+DRMS = 0.1
+RMSDBCM = 3.0
+Time limit (min): 960.0
+ RESCALE_MODE 0
+Library routine used to diagonalize matrices.
+
+********************************************************************************
+ Options in energy minimization:
+********************************************************************************
+MaxMin: 2000 MaxFun: 5000MinMin: 2000 MinFun: 2000 TolF: 1.00000E-02 RTolF: 1.00000E-04
+
+Energy-term weights (unscaled):
+
+WSCC= 1.000000 (SC-SC)
+WSCP= 2.736840 (SC-p)
+WELEC= 0.068330 (p-p electr)
+WVDWPP= 0.068330 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 4.155260 (bending)
+WSCLOC= 0.167610 (SC local)
+WTOR= 2.995460 (torsional)
+WTORD= 2.897200 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 1.600720 (multi-body 3-rd order)
+WCORR4= 1.989890 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlation)
+WTURN3= 2.363510 (turns, 3rd order)
+WTURN4= 1.340510 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+WDFA_D= 0.000000 (DFA, distance)
+WDFA_T= 0.000000 (DFA, torsional)
+WDFA_N= 0.000000 (DFA, number of neighbor)
+WDFA_B= 0.000000 (DFA, beta formation)
+
+Hydrogen-bonding correlation between contact pairs of peptide groups
+
+Scaling factor of 1,4 SC-p interactions: 0.400
+General scaling factor of SC-p interactions: 1.000
+
+Energy-term weights (scaled):
+
+WSCC= 1.000000 (SC-SC)
+WSCP= 2.736840 (SC-p)
+WELEC= 0.068330 (p-p electr)
+WVDWPP= 0.068330 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 4.155260 (bending)
+WSCLOC= 0.167610 (SC local)
+WTOR= 2.995460 (torsional)
+WTORD= 2.897200 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 1.600720 (multi-body 3-rd order)
+WCORR4= 1.989890 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlatkion)
+WTURN3= 2.363510 (turns, 3rd order)
+WTURN4= 1.340510 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+WDFA_D= 0.000000 (DFA, distance)
+WDFA_T= 0.000000 (DFA, torsional)
+WDFA_N= 0.000000 (DFA, number of neighbor)
+WDFA_B= 0.000000 (DFA, beta formation)
+ Reference temperature for weights calculation: 300.00000000000000
+ Parameters of the SS-bond potential:
+ D0CM 3.7799999999999998 AKCM 15.100000000000000 AKTH 11.000000000000000 AKCT 12.000000000000000
+ V1SS -1.0800000000000001 V2SS 7.6100000000000003 V3SS 13.699999999999999
+ EBR -5.5000000000000000
+ ITEL
+ 1 21 0
+ 2 2 1
+ 3 11 1
+ 4 20 2
+ 5 9 1
+ 6 6 1
+ 7 11 1
+ 8 11 1
+ 9 8 1
+ 10 19 1
+ 11 5 1
+ 12 6 1
+ 13 4 1
+ 14 14 1
+ 15 10 1
+ 16 19 1
+ 17 11 1
+ 18 5 1
+ 19 19 1
+ 20 10 1
+ 21 15 1
+ 22 11 1
+ 23 11 1
+ 24 11 1
+ 25 19 1
+ 26 9 1
+ 27 6 1
+ 28 16 1
+ 29 9 1
+ 30 15 1
+ 31 11 1
+ 32 9 1
+ 33 15 1
+ 34 19 1
+ 35 9 1
+ 36 3 1
+ 37 19 1
+ 38 13 1
+ 39 8 1
+ 40 9 1
+ 41 14 1
+ 42 16 1
+ 43 14 1
+ 44 10 1
+ 45 6 1
+ 46 16 1
+ 47 10 1
+ 48 6 1
+ 49 7 1
+ 50 11 1
+ 51 8 1
+ 52 16 1
+ 53 16 1
+ 54 9 1
+ 55 11 1
+ 56 19 1
+ 57 11 1
+ 58 3 1
+ 59 11 1
+ 60 6 1
+ 61 11 1
+ 62 15 1
+ ns= 0 iss:
+Boundaries in phi angle sampling:
+D 1 -180.0 180.0
+MET 2 -180.0 180.0
+THR 3 -180.0 180.0
+PRO 4 -180.0 180.0
+ALA 5 -180.0 180.0
+VAL 6 -180.0 180.0
+THR 7 -180.0 180.0
+THR 8 -180.0 180.0
+TYR 9 -180.0 180.0
+LYS 10 -180.0 180.0
+LEU 11 -180.0 180.0
+VAL 12 -180.0 180.0
+ILE 13 -180.0 180.0
+ASN 14 -180.0 180.0
+GLY 15 -180.0 180.0
+LYS 16 -180.0 180.0
+THR 17 -180.0 180.0
+LEU 18 -180.0 180.0
+LYS 19 -180.0 180.0
+GLY 20 -180.0 180.0
+GLU 21 -180.0 180.0
+THR 22 -180.0 180.0
+THR 23 -180.0 180.0
+THR 24 -180.0 180.0
+LYS 25 -180.0 180.0
+ALA 26 -180.0 180.0
+VAL 27 -180.0 180.0
+ASP 28 -180.0 180.0
+ALA 29 -180.0 180.0
+GLU 30 -180.0 180.0
+THR 31 -180.0 180.0
+ALA 32 -180.0 180.0
+GLU 33 -180.0 180.0
+LYS 34 -180.0 180.0
+ALA 35 -180.0 180.0
+PHE 36 -180.0 180.0
+LYS 37 -180.0 180.0
+GLN 38 -180.0 180.0
+TYR 39 -180.0 180.0
+ALA 40 -180.0 180.0
+ASN 41 -180.0 180.0
+ASP 42 -180.0 180.0
+ASN 43 -180.0 180.0
+GLY 44 -180.0 180.0
+VAL 45 -180.0 180.0
+ASP 46 -180.0 180.0
+GLY 47 -180.0 180.0
+VAL 48 -180.0 180.0
+TRP 49 -180.0 180.0
+THR 50 -180.0 180.0
+TYR 51 -180.0 180.0
+ASP 52 -180.0 180.0
+ASP 53 -180.0 180.0
+ALA 54 -180.0 180.0
+THR 55 -180.0 180.0
+LYS 56 -180.0 180.0
+THR 57 -180.0 180.0
+PHE 58 -180.0 180.0
+THR 59 -180.0 180.0
+VAL 60 -180.0 180.0
+THR 61 -180.0 180.0
+GLU 62 -180.0 180.0
+D 63 -180.0 180.0
+ NZ_START= 2 NZ_END= 62
+ IZ_SC= 0
+Initial geometry will be read in.
+
+Geometry of the virtual chain.
+ Res d Theta Gamma Dsc Alpha Beta
+D 1 0.000 0.000 0.000 0.000 0.000 0.000
+MET 2 3.800 0.000 0.000 2.142 135.999 -74.803
+THR 3 3.800 91.570 0.000 1.393 133.104 -91.424
+PRO 4 3.800 124.508 61.170 1.345 104.717 -73.296
+ALA 5 3.800 116.919 -82.902 0.743 143.127 -103.303
+VAL 6 3.800 129.538 -131.284 1.410 144.616 -73.967
+THR 7 3.800 128.270 -117.230 1.393 164.167 -16.435
+THR 8 3.800 129.861 -160.556 1.393 162.313 -157.203
+TYR 9 3.800 127.240 -135.783 2.484 149.081 19.203
+LYS 10 3.800 126.590 -161.342 2.541 144.944 -76.921
+LEU 11 3.800 93.429 -165.432 1.939 165.739 -116.423
+VAL 12 3.800 115.466 24.737 1.410 172.426 -66.891
+ILE 13 3.800 123.912 -149.742 1.776 167.059 -137.389
+ASN 14 3.800 124.685 -118.419 1.684 164.065 -28.212
+GLY 15 3.800 102.087 -164.286 0.000 0.000 0.000
+LYS 16 3.800 93.523 -66.101 2.541 106.167 59.833
+THR 17 3.800 93.497 -15.837 1.393 146.152 -86.836
+LEU 18 3.800 125.759 86.926 1.939 164.418 175.446
+LYS 19 3.800 124.123 -121.841 2.541 154.767 -92.371
+GLY 20 3.800 130.655 -168.363 0.000 161.058 -12.310
+GLU 21 3.800 126.527 -86.311 2.254 115.868 19.357
+THR 22 3.800 117.622 -11.873 1.393 165.599 -26.635
+THR 23 3.800 136.236 -160.992 1.393 132.822 -68.171
+THR 24 3.800 112.055 -163.158 1.393 139.859 -144.295
+LYS 25 3.800 132.987 -165.824 2.541 173.081 -97.633
+ALA 26 3.800 119.049 -131.449 0.743 129.668 -77.865
+VAL 27 3.800 90.884 -102.615 1.410 144.717 -80.933
+ASP 28 3.800 91.032 47.824 1.709 141.020 -137.633
+ALA 29 3.800 89.739 42.136 0.743 123.912 -74.811
+GLU 30 3.800 90.134 51.261 2.254 131.452 -51.164
+THR 31 3.800 90.044 47.127 1.393 139.488 -107.323
+ALA 32 3.800 91.507 40.697 0.743 129.052 -75.962
+GLU 33 3.800 90.475 42.620 2.254 162.689 -47.566
+LYS 34 3.800 89.964 43.714 2.541 132.829 -49.922
+ALA 35 3.800 90.066 44.297 0.743 127.557 -75.306
+PHE 36 3.800 90.317 42.241 2.299 139.948 -112.928
+LYS 37 3.800 91.211 44.211 2.541 136.325 123.303
+GLN 38 3.800 90.627 43.540 2.240 133.245 -89.876
+TYR 39 3.800 90.758 56.556 2.484 118.276 -87.172
+ALA 40 3.800 91.409 48.667 0.743 126.254 -74.229
+ASN 41 3.800 91.273 96.156 1.684 134.411 -152.799
+ASP 42 3.800 94.328 49.173 1.709 157.787 2.045
+ASN 43 3.800 91.133 112.022 1.684 156.109 -43.847
+GLY 44 3.800 90.209 -30.271 0.000 156.261 -44.286
+VAL 45 3.800 92.874 -55.776 1.410 168.959 -31.691
+ASP 46 3.800 126.749 11.970 1.709 133.092 -4.334
+GLY 47 3.800 92.066 -126.908 0.000 163.297 -150.308
+VAL 48 3.800 118.172 -47.432 1.410 92.099 -89.681
+TRP 49 3.800 123.019 -37.151 2.605 147.321 -111.309
+THR 50 3.800 127.273 -177.991 1.393 176.436 -50.443
+TYR 51 3.800 126.761 -176.098 2.484 149.116 -177.494
+ASP 52 3.800 130.572 -168.020 1.709 146.192 34.373
+ASP 53 3.800 120.799 -165.692 1.709 145.714 -114.958
+ALA 54 3.800 94.675 -171.787 0.743 129.697 -75.260
+THR 55 3.800 90.448 101.760 1.393 138.736 -72.619
+LYS 56 3.800 90.633 -13.778 2.541 152.443 -135.330
+THR 57 3.800 101.517 -75.102 1.393 161.984 2.164
+PHE 58 3.800 127.486 -176.743 2.299 167.433 -177.513
+THR 59 3.800 133.537 -164.346 1.393 159.066 0.241
+VAL 60 3.800 123.025 -172.263 1.410 165.047 54.495
+THR 61 3.800 114.568 -176.032 1.393 136.560 -152.152
+GLU 62 3.800 127.833 -159.268 2.254 140.673 -152.187
+D 63 3.800 118.450 -109.755 0.000 0.000 0.000
+
+
+********************************************************************************
+ Processor 0: end reading molecular data.
+********************************************************************************
+
+
+Energy evaluation or minimization calculation.
+
+Conformations will be energy-minimized.
+********************************************************************************
+
+ Time for energy evaluation 6.91444326960539398E-310
+
+Virtual-chain energies:
+
+EVDW= -3.389056E+02 WEIGHT= 1.000000D+00 (SC-SC)
+EVDW2= 3.326819E+02 WEIGHT= 2.736840D+00 (SC-p)
+EES= -5.619872E+02 WEIGHT= 6.833000D-02 (p-p)
+EVDWPP= 4.019723E+02 WEIGHT= 6.833000D-02 (p-p VDW)
+ESTR= 1.602682E-26 WEIGHT= 1.000000D+00 (stretching)
+EBE= -9.901605E+01 WEIGHT= 4.155260D+00 (bending)
+ESC= 1.194488E+02 WEIGHT= 1.676100D-01 (SC local)
+ETORS= 4.913693E+01 WEIGHT= 2.995460D+00 (torsional)
+ETORSD= -2.098770E+00 WEIGHT= 2.897200D+00 (double torsional)
+EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -4.299522E+02 WEIGHT= 1.989890D+00 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -2.309411E+02 WEIGHT= 1.600720D+00 (electrostatic-local)
+ETURN3= 7.158250E+01 WEIGHT= 2.363510D+00 (turns, 3rd order)
+ETURN4= -1.296630E+00 WEIGHT= 1.340510D+00 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
+ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
+EDIHC= 0.000000E+00 (dihedral angle constraints)
+ESS= -0.000000E+00 (disulfide-bridge intrinsic energy)
+UCONST= 0.000000E+00 (Constraint energy)
+EDFAD= 2.082194-317 (DFA distance energy)
+EDFAT= 8.792295E-01 (DFA torsion energy)
+EDFAN= -4.763978E-01 (DFA NCa energy)
+EDFAB= 6.953155-310 (DFA Beta energy)
+ETOT= -7.474335E+02 (total)
+
+Virtual-chain energies:
+
+EVDW= -3.388994E+02 WEIGHT= 1.000000D+00 (SC-SC)
+EVDW2= 3.326892E+02 WEIGHT= 2.736840D+00 (SC-p)
+EES= -5.620000E+02 WEIGHT= 6.833000D-02 (p-p)
+EVDWPP= 4.019995E+02 WEIGHT= 6.833000D-02 (p-p VDW)
+ESTR= 1.602682E-26 WEIGHT= 1.000000D+00 (stretching)
+EBE= -9.901594E+01 WEIGHT= 4.155260D+00 (bending)
+ESC= 1.194280E+02 WEIGHT= 1.676100D-01 (SC local)
+ETORS= 4.913784E+01 WEIGHT= 2.995460D+00 (torsional)
+ETORSD= -2.099320E+00 WEIGHT= 2.897200D+00 (double torsional)
+EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -4.299622E+02 WEIGHT= 1.989890D+00 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= -2.309456E+02 WEIGHT= 1.600720D+00 (electrostatic-local)
+ETURN3= 7.158283E+01 WEIGHT= 2.363510D+00 (turns, 3rd order)
+ETURN4= -1.295701E+00 WEIGHT= 1.340510D+00 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
+ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
+EDIHC= 0.000000E+00 (dihedral angle constraints)
+ESS= -0.000000E+00 (disulfide-bridge intrinsic energy)
+UCONST= 0.000000E+00 (Constraint energy)
+EDFAD= 6.914443-310 (DFA distance energy)
+EDFAT= 6.914443-310 (DFA torsion energy)
+EDFAN= 6.953155-310 (DFA NCa energy)
+EDFAB= 0.000000E+00 (DFA Beta energy)
+ETOT= -7.474336E+02 (total)
+
+Geometry of the virtual chain.
+ Res d Theta Gamma Dsc Alpha Beta
+D 1 0.000 0.000 0.000 0.000 0.000 0.000
+MET 2 3.800 0.000 0.000 2.142 135.995 -74.803
+THR 3 3.800 91.570 0.000 1.393 133.107 -91.425
+PRO 4 3.800 124.509 61.168 1.345 104.717 -73.293
+ALA 5 3.800 116.919 -82.902 0.743 143.122 -103.303
+VAL 6 3.800 129.536 -131.281 1.410 144.607 -73.964
+THR 7 3.800 128.271 -117.240 1.393 164.171 -16.446
+THR 8 3.800 129.862 -160.556 1.393 162.317 -157.185
+TYR 9 3.800 127.238 -135.786 2.484 149.084 19.196
+LYS 10 3.800 126.593 -161.342 2.541 144.945 -76.913
+LEU 11 3.800 93.429 -165.431 1.939 165.739 -116.415
+VAL 12 3.800 115.468 24.739 1.410 172.427 -66.888
+ILE 13 3.800 123.911 -149.744 1.776 167.056 -137.363
+ASN 14 3.800 124.684 -118.425 1.684 164.066 -28.211
+GLY 15 3.800 102.088 -164.284 0.000 180.000 180.000
+LYS 16 3.800 93.523 -66.103 2.541 106.167 59.831
+THR 17 3.800 93.497 -15.835 1.393 146.152 -86.841
+LEU 18 3.800 125.759 86.925 1.939 164.419 175.468
+LYS 19 3.800 124.123 -121.845 2.541 154.765 -92.368
+GLY 20 3.800 130.655 -168.362 0.000 180.000 180.000
+GLU 21 3.800 126.527 -86.314 2.254 115.869 19.359
+THR 22 3.800 117.622 -11.870 1.393 165.595 -26.608
+THR 23 3.800 136.236 -160.990 1.393 132.821 -68.171
+THR 24 3.800 112.054 -163.159 1.393 139.861 -144.300
+LYS 25 3.800 132.987 -165.823 2.541 173.093 -97.703
+ALA 26 3.800 119.049 -131.455 0.743 129.667 -77.865
+VAL 27 3.800 90.885 -102.608 1.410 144.716 -80.934
+ASP 28 3.800 91.031 47.818 1.709 141.040 -137.489
+ALA 29 3.800 89.738 42.142 0.743 123.908 -74.808
+GLU 30 3.800 90.134 51.254 2.254 131.458 -51.165
+THR 31 3.800 90.043 47.127 1.393 139.484 -107.288
+ALA 32 3.800 91.507 40.699 0.743 129.052 -75.959
+GLU 33 3.800 90.475 42.621 2.254 162.680 -47.513
+LYS 34 3.800 89.964 43.714 2.541 132.827 -49.918
+ALA 35 3.800 90.066 44.295 0.743 127.557 -75.305
+PHE 36 3.800 90.317 42.242 2.299 139.956 -112.903
+LYS 37 3.800 91.211 44.211 2.541 136.316 123.306
+GLN 38 3.800 90.628 43.540 2.240 133.246 -89.875
+TYR 39 3.800 90.757 56.558 2.484 118.273 -87.176
+ALA 40 3.800 91.409 48.664 0.743 126.253 -74.229
+ASN 41 3.800 91.271 96.161 1.684 134.412 -152.798
+ASP 42 3.800 94.328 49.170 1.709 157.787 2.061
+ASN 43 3.800 91.133 112.020 1.684 156.109 -43.847
+GLY 44 3.800 90.208 -30.271 0.000 180.000 180.000
+VAL 45 3.800 92.874 -55.775 1.410 168.957 -31.699
+ASP 46 3.800 126.748 11.971 1.709 133.092 -4.319
+GLY 47 3.800 92.066 -126.911 0.000 180.000 180.000
+VAL 48 3.800 118.178 -47.430 1.410 92.095 -89.686
+TRP 49 3.800 123.025 -37.160 2.605 147.313 -111.337
+THR 50 3.800 127.275 -177.988 1.393 176.436 -50.417
+TYR 51 3.800 126.759 -176.098 2.484 149.114 -177.506
+ASP 52 3.800 130.575 -168.013 1.709 146.192 34.365
+ASP 53 3.800 120.800 -165.691 1.709 145.715 -114.964
+ALA 54 3.800 94.675 -171.784 0.743 129.697 -75.260
+THR 55 3.800 90.448 101.759 1.393 138.737 -72.620
+LYS 56 3.800 90.634 -13.776 2.541 152.432 -135.317
+THR 57 3.800 101.511 -75.104 1.393 161.989 2.152
+PHE 58 3.800 127.484 -176.742 2.299 167.434 -177.480
+THR 59 3.800 133.536 -164.344 1.393 159.072 0.203
+VAL 60 3.800 123.020 -172.263 1.410 165.049 54.354
+THR 61 3.800 114.569 -176.031 1.393 136.551 -152.160
+GLU 62 3.800 127.835 -159.263 2.254 140.673 -152.170
+D 63 3.800 118.450 -109.757 0.000 180.000 180.000
+SUMSL return code: 4
+# of energy evaluations: 188
+# of energy evaluations/sec: 0.000
+CG processor 0 is finishing work.
+ Total wall clock time 0.93581199645996094 sec
projects / unres.git / blobdiff