--- /dev/null
+--------------------------------------------------------------------------------
+ FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file : small.inp
+ Output file : small.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/sccor_pdb_shelly.dat
+ 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 03/28/12 23:29 by czarek
+ ++++ Compile info ++++
+ Version 3.1 build 47
+ compiled Fri Feb 15 08:14:44 2013
+ compiled by czarek@piasek3
+ OS name: Linux
+ OS release: 2.6.32-42-generic
+ OS version: #96-Ubuntu SMP Wed Aug 15 19:37:37 UTC 2012
+ flags:
+ INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
+ FC= ifort
+ OPT = -O3 -ip -w
+ FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+ FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
+ FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
+ FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
+ LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
+ ARCH = LINUX
+ PP = /lib/cpp -P
+ object = unres.o arcos.o cartprint.o chainbuild...
+ GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
+ GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...
+ E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
+ E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
+ ++++ End of compile info ++++
+
+Potential is GB , exponents are 6 12
+
+Disulfide bridge parameters:
+S-S bridge energy: -5.50
+d0cm: 3.78 akcm: 15.10
+akth: 11.00 akct: 12.00
+v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
+ MPI: node= 0 iseed(4)= 0 0 -16
+ -62756
+ ran_num 6.422640197456531E-013
+RMSDBC = 3.0
+RMSDBC1 = 0.5
+RMSDBC1MAX = 1.5
+DRMS = 0.1
+RMSDBCM = 3.0
+Time limit (min): 960.0
+ RESCALE_MODE 2
+Library routine used to diagonalize matrices.
+
+Energy-term weights (unscaled):
+
+WSCC= 1.000000 (SC-SC)
+WSCP= 0.000000 (SC-p)
+WELEC= 0.000000 (p-p electr)
+WVDWPP= 0.000000 (p-p VDW)
+WBOND= 0.000000 (stretching)
+WANG= 0.000000 (bending)
+WSCLOC= 0.000000 (SC local)
+WTOR= 0.000000 (torsional)
+WTORD= 0.000000 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.000000 (multi-body 3-rd order)
+WCORR4= 0.000000 (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= 0.000000 (turns, 3rd order)
+WTURN4= 0.000000 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+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= 0.000000 (SC-p)
+WELEC= 0.000000 (p-p electr)
+WVDWPP= 0.000000 (p-p VDW)
+WBOND= 0.000000 (stretching)
+WANG= 0.000000 (bending)
+WSCLOC= 0.000000 (SC local)
+WTOR= 0.000000 (torsional)
+WTORD= 0.000000 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.000000 (multi-body 3-rd order)
+WCORR4= 0.000000 (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= 0.000000 (turns, 3rd order)
+WTURN4= 0.000000 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+ Reference temperature for weights calculation: 300.000000000000
+ Parameters of the SS-bond potential:
+ D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
+ 11.0000000000000 AKCT 12.0000000000000
+ V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
+ 13.7000000000000
+ EBR -5.50000000000000 SS_DEPTH -6.90133843152500
+ HT -1.40133843152500
+PDB data will be read from file ss.pdb
+ Nres: 18
+Backbone and SC coordinates as read from the PDB
+ 1 10 GLY 18.887 -10.163 -10.608 18.887 -10.163 -10.608
+ 2 9 ALA 18.562 -9.885 -6.834 18.353 -9.134 -6.608
+ 3 9 ALA 16.754 -11.361 -3.915 16.860 -12.098 -3.836
+ 4 9 ALA 16.762 -9.897 -0.433 16.145 -9.572 -0.328
+ 5 1 CYS 15.755 -12.524 2.082 16.051 -13.633 1.487
+ 6 9 ALA 15.104 -12.916 5.816 14.965 -12.382 6.257
+ 7 9 ALA 12.233 -15.298 5.159 11.752 -15.096 4.590
+ 8 9 ALA 12.615 -18.906 4.131 12.996 -18.890 4.861
+ 9 9 ALA 9.909 -21.356 3.181 9.333 -20.985 3.212
+ 10 9 ALA 10.743 -20.954 -0.478 10.850 -20.324 -0.915
+ 11 9 ALA 12.566 -23.869 -1.971 12.731 -24.062 -2.616
+ 12 9 ALA 15.810 -21.927 -1.726 15.774 -21.687 -2.426
+ 13 9 ALA 18.582 -20.075 0.198 19.150 -20.569 0.255
+ 14 1 CYS 19.577 -16.394 -0.296 18.494 -15.682 -0.508
+ 15 9 ALA 22.406 -14.224 1.116 23.137 -14.120 1.199
+ 16 9 ALA 22.651 -10.366 0.632 22.481 -9.688 0.945
+ 17 9 ALA 25.991 -8.590 0.178 26.589 -8.669 0.306
+ 18 10 GLY 26.757 -7.435 -3.316 26.757 -7.435 -3.316
+nsup= 18 nstart_sup= 1
+ After sideadd
+
+Geometry of the virtual chain.
+ Res d Theta Gamma Dsc Alpha Beta
+GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
+ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
+ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
+ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
+CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
+ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
+ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
+ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
+ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
+ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
+ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
+ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
+ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
+CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
+ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
+ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
+ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
+GLY 18 3.759 115.636 105.386 0.000 0.000 0.000
+ ITEL
+ 1 10 1
+ 2 9 1
+ 3 9 1
+ 4 9 1
+ 5 1 1
+ 6 9 1
+ 7 9 1
+ 8 9 1
+ 9 9 1
+ 10 9 1
+ 11 9 1
+ 12 9 1
+ 13 9 1
+ 14 1 1
+ 15 9 1
+ 16 9 1
+ 17 9 1
+ ns= 2 iss: 5 14
+ nss= 0 ihpb,jhpb:
+Boundaries in phi angle sampling:
+GLY 1 -180.0 180.0
+ALA 2 -180.0 180.0
+ALA 3 -180.0 180.0
+ALA 4 -180.0 180.0
+CYS 5 -180.0 180.0
+ALA 6 -180.0 180.0
+ALA 7 -180.0 180.0
+ALA 8 -180.0 180.0
+ALA 9 -180.0 180.0
+ALA 10 -180.0 180.0
+ALA 11 -180.0 180.0
+ALA 12 -180.0 180.0
+ALA 13 -180.0 180.0
+CYS 14 -180.0 180.0
+ALA 15 -180.0 180.0
+ALA 16 -180.0 180.0
+ALA 17 -180.0 180.0
+GLY 18 -180.0 180.0
+ NZ_START= 1 NZ_END= 18
+ IZ_SC= 0
+
+Geometry of the virtual chain.
+ Res d Theta Gamma Dsc Alpha Beta
+GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
+ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
+ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
+ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
+CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
+ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
+ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
+ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
+ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
+ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
+ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
+ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
+ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
+CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
+ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
+ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
+ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
+GLY 18 3.759 115.636 105.386 0.000 0.000 0.000
+
+The chain contains 2 disulfide-bridging cysteines.
+ 5 14
+ Running with dynamic disulfide-bond formation
+ Processor 0 CG group 0 absolute rank 0 nhpb
+ 0 link_start= 1 link_end 0
+
+
+********************************************************************************
+ Processor 0: end reading molecular data.
+********************************************************************************
+
+
+Checking energy gradient calculation.
+
+********************************************************************************
+
+ nset 0 nfrag 0 npair 0 nfrag_back 0
+
+
+ alpha-carbon coordinates centroid coordinates
+ X Y Z X Y Z
+GLY( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ALA( 2) -0.32500 0.27800 3.77400 -0.53400 1.02900 4.00000
+ALA( 3) -2.13300 -1.19800 6.69300 -2.02700 -1.93500 6.77200
+ALA( 4) -2.12500 0.26600 10.17500 -2.74200 0.59100 10.28000
+CYS( 5) -3.13200 -2.36100 12.69000 -2.83600 -3.47000 12.09500
+ALA( 6) -3.78300 -2.75300 16.42400 -3.92200 -2.21900 16.86500
+ALA( 7) -6.65400 -5.13500 15.76700 -7.13500 -4.93300 15.19800
+ALA( 8) -6.27200 -8.74300 14.73900 -5.89100 -8.72700 15.46900
+ALA( 9) -8.97800 -11.19300 13.78900 -9.55400 -10.82200 13.82000
+ALA( 10) -8.14400 -10.79100 10.13000 -8.03700 -10.16100 9.69300
+ALA( 11) -6.32100 -13.70600 8.63700 -6.15600 -13.89900 7.99200
+ALA( 12) -3.07700 -11.76400 8.88200 -3.11300 -11.52400 8.18200
+ALA( 13) -0.30500 -9.91200 10.80600 0.26300 -10.40600 10.86300
+CYS( 14) 0.69000 -6.23100 10.31200 -0.39300 -5.51900 10.10000
+ALA( 15) 3.51900 -4.06100 11.72400 4.25000 -3.95700 11.80700
+ALA( 16) 3.76400 -0.20300 11.24000 3.59400 0.47500 11.55300
+ALA( 17) 7.10400 1.57300 10.78600 7.70200 1.49400 10.91400
+GLY( 18) 7.87000 2.72800 7.29200 7.87000 2.72800 7.29200
+
+Geometry of the virtual chain.
+ Res d Theta Gamma Dsc Alpha Beta
+GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
+ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
+ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
+ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
+CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
+ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
+ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
+ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
+ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
+ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
+ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
+ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
+ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
+CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
+ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
+ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
+ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
+GLY 18 3.759 115.636 105.386 0.000 180.000 180.000
+ SSBOND_E_FORM 1.00 300.0 5 14
+ -2.45807230412659 1.80470453017382 1.51703832903295
+ 1.36361780614768 -1.07966110591645 -8.24037709937597
+ -0.583413722888288 2.94514699746781 0.324010167381677
+ 0.909409858784598 -0.290847491518841 -3.27083700293583
+ dyn_ssbond_ene -6.26042659661812
+ SSBOND_FORM 1.00 300.0 5 14
+
+Virtual-chain energies:
+
+EVDW= -3.549037E+01 WEIGHT= 1.000000E+00 (SC-SC)
+EVDW2= 0.000000E+00 WEIGHT= 0.000000E+00 (SC-p)
+EES= 0.000000E+00 WEIGHT= 0.000000E+00 (p-p)
+EVDWPP= 0.000000E+00 WEIGHT= 0.000000E+00 (p-p VDW)
+ESTR= 1.857136E+01 WEIGHT= 0.000000E+00 (stretching)
+EBE= 0.000000E+00 WEIGHT= 0.000000E+00 (bending)
+ESC= 5.355337E+01 WEIGHT= 0.000000E+00 (SC local)
+ETORS= 0.000000E+00 WEIGHT= 0.000000E+00 (torsional)
+ETORSD= 0.000000E+00 WEIGHT= 0.000000E+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
+ECORR4= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
+EELLO= 0.000000E+00 WEIGHT= 0.000000E+00 (electrostatic-local)
+ETURN3= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 3rd order)
+ETURN4= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
+ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
+EDIHC= 0.000000E+00 (dihedral angle constraints)
+ESS= -5.500000E+00 (disulfide-bridge intrinsic energy)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -3.549037E+01 (total)
+ Uconst 0.000000000000000E+000 Uconst_back 0.000000000000000E+000
+
+Geometry of the virtual chain.
+ Res d Theta Gamma Dsc Alpha Beta
+GLY 1 0.000 0.000 0.000 0.000 0.000 0.000
+ALA 2 3.798 0.000 0.000 0.812 126.829 -76.902
+ALA 3 3.737 142.050 0.000 0.749 137.463 -84.306
+ALA 4 3.777 124.464 -169.125 0.705 105.294 -78.108
+CYS 5 3.774 110.120 -160.528 1.293 158.619 -104.565
+ALA 6 3.811 140.379 -177.281 0.706 135.838 -82.329
+ALA 7 3.788 91.388 142.499 0.772 126.337 -76.931
+ALA 8 3.771 124.902 75.891 0.824 113.900 -118.360
+ALA 9 3.772 128.130 -174.931 0.686 107.064 -87.141
+ALA 10 3.774 90.943 102.826 0.774 157.826 -59.303
+ALA 11 3.748 114.254 105.902 0.693 119.632 -54.909
+ALA 12 3.789 89.544 -101.667 0.741 155.157 -110.619
+ALA 13 3.849 153.580 60.970 0.755 140.632 -99.009
+CYS 14 3.845 125.646 -120.233 1.313 150.049 -92.166
+ALA 15 3.835 133.262 -173.688 0.743 134.737 -34.633
+ALA 16 3.896 124.125 -171.229 0.766 131.592 -41.437
+ALA 17 3.810 122.109 -144.160 0.617 138.711 -49.120
+GLY 18 3.759 115.636 105.386 0.000 180.000 180.000
+ Calling CHECK_ECARTINT.
+ -2.45807230412659 1.80470453017382 1.51703832903295
+ 1.36361780614768 -1.07966110591645 -8.24037709937597
+ -0.583413722888288 2.94514699746781 0.324010167381677
+ 0.909409858784598 -0.290847491518841 -3.27083700293583
+ dyn_ssbond_ene -6.26042659661812
+
+Virtual-chain energies:
+
+EVDW= -3.549037E+01 WEIGHT= 1.000000E+00 (SC-SC)
+EVDW2= 0.000000E+00 WEIGHT= 0.000000E+00 (SC-p)
+EES= 0.000000E+00 WEIGHT= 0.000000E+00 (p-p)
+EVDWPP= 0.000000E+00 WEIGHT= 0.000000E+00 (p-p VDW)
+ESTR= 1.857136E+01 WEIGHT= 0.000000E+00 (stretching)
+EBE= 0.000000E+00 WEIGHT= 0.000000E+00 (bending)
+ESC= 5.355337E+01 WEIGHT= 0.000000E+00 (SC local)
+ETORS= 0.000000E+00 WEIGHT= 0.000000E+00 (torsional)
+ETORSD= 0.000000E+00 WEIGHT= 0.000000E+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000E+00 (SS bridges & dist. cnstr.)
+ECORR4= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000E+00 (multi-body)
+EELLO= 0.000000E+00 WEIGHT= 0.000000E+00 (electrostatic-local)
+ETURN3= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 3rd order)
+ETURN4= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000E+00 (turns, 6th order)
+ESCCOR= 0.000000E+00 WEIGHT= 0.000000E+00 (backbone-rotamer corr)
+EDIHC= 0.000000E+00 (dihedral angle constraints)
+ESS= -5.500000E+00 (disulfide-bridge intrinsic energy)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= -3.549037E+01 (total)
+ enter cartgrad
+ exit cartgrad
+ 1 0.00000 0.00000 0.00000
+ 2 0.00000 0.00000 0.00000
+ 3 0.00000 0.00000 0.00000
+ 4 0.00000 0.00000 0.00000
+ 5 0.00000 0.00000 0.00000
+ 6 0.00000 0.00000 0.00000
+ 7 0.00000 0.00000 0.00000
+ 8 0.00000 0.00000 0.00000
+ 9 0.00000 0.00000 0.00000
+ 10 0.00000 0.00000 0.00000
+ 11 0.00000 0.00000 0.00000
+ 12 0.00000 0.00000 0.00000
+ 13 0.00000 0.00000 0.00000
+ 14 0.00000 0.00000 0.00000
+ 15 0.00000 0.00000 0.00000
+ 16 0.00000 0.00000 0.00000
+ 17 0.00000 0.00000 0.00000
+ 18 0.00000 0.00000 0.00000
+
+Gradient in virtual-bond and SC vectors
+
+ -5.30343170176062 3.55140758761203 3.02387792575158
+ 2.82132574149277 -2.00727956280365 -16.6814439972252
+ -1.44578264686287 5.85075012714655 0.657311949122939
+ 2.15449883331367 -6.235903949315585E-002 -6.74296779838069
+ dyn_ssbond_ene -6.26042659661812
+ -8.14879109939467 5.29811064505025 4.53071752247023
+ 4.27903367683787 -2.93489801969087 -25.1225108950744
+ -2.30815157083746 8.75635325682529 0.990613730864206
+ 3.39958780784275 0.166129412532525 -10.2150985938256
+ dyn_ssbond_ene -6.26042659661811
+ -10.9941504970287 7.04481370248847 6.03755711918887
+ 5.73674161218297 -3.86251647657807 -33.5635777929237
+ -3.17052049481205 11.6619563865040 1.32391551260547
+ 4.64467678237184 0.394617864558206 -13.6872293892704
+ dyn_ssbond_ene -6.26042659661811
+ -13.8395098946628 8.79151675992668 7.54439671590751
+ 7.19444954752807 -4.79013493346528 -42.0046446907729
+ -4.03288941878664 14.5675595161828 1.65721729434674
+ 5.88976575690091 0.623106316583891 -17.1593601847153
+ dyn_ssbond_ene -6.26042659661812
+ -16.6848692922968 10.5382198173649 9.05123631262612
+ 8.65215748287311 -5.71775339035253 -50.4457115886220
+ -4.89525834276121 17.4731626458615 1.99051907608794
+ 7.13485473142997 0.851594768609562 -20.6314909801601
+ dyn_ssbond_ene -6.26042659661812
+ -19.5302286899308 12.2849228748031 10.5580759093447
+ 10.1098654182182 -6.64537184723979 -58.8867784864711
+ -5.75762726673577 20.3787657755402 2.32382085782915
+ 8.37994370595903 1.08008322063523 -24.1036217756049
+ dyn_ssbond_ene -6.26042659661812
+ -22.3755880875648 14.0316259322413 12.0649155060634
+ 11.5675733535633 -7.57299030412700 -67.3278453843204
+ -6.61999619071036 23.2843689052190 2.65712263957041
+ 9.62503268048810 1.30857167266091 -27.5757525710498
+ dyn_ssbond_ene -6.26042659661812
+ -25.2209474851989 15.7783289896795 13.5717551027820
+ 13.0252812889083 -8.50060876101421 -75.7689122821696
+ -7.48236511468494 26.1899720348977 2.99042442131167
+ 10.8701216550172 1.53706012468660 -31.0478833664946
+ dyn_ssbond_ene -6.26042659661812
+ -28.0663068828329 17.5250320471177 15.0785946995006
+ 14.4829892242534 -9.42822721790141 -84.2099791800188
+ -8.34473403865953 29.0955751645765 3.32372620305294
+ 12.1152106295462 1.76554857671228 -34.5200141619395
+ dyn_ssbond_ene -6.26042659661812
+ -30.9116662804669 19.2717351045560 16.5854342962193
+ 15.9406971595985 -10.3558456747886 -92.6510460778680
+ -9.20710296263411 32.0011782942552 3.65702798479420
+ 13.3602996040753 1.99403702873797 -37.9921449573843
+ dyn_ssbond_ene -6.26042659661812
+ -33.7570256781010 21.0184381619942 18.0922738929379
+ 17.3984050949436 -11.2834641316758 -101.092112975717
+ -10.0694718866087 34.9067814239339 3.99032976653546
+ 14.6053885786044 2.22252548076365 -41.4642757528292
+ dyn_ssbond_ene -6.26042659661812
+ -36.6023850757350 22.7651412194324 19.5991134896565
+ 18.8561130302887 -12.2110825885630 -109.533179873566
+ -10.9318408105833 37.8123845536127 4.32363154827672
+ 15.8504775531335 2.45101393278934 -44.9364065482740
+ dyn_ssbond_ene -6.26042659661812
+ 0 0.00000E+00 0.00000E+00 3.55271E-10 0.00000E+00 0.00000E+00 0.00000E+00
+ 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
+ NaN NaN Infinity NaN NaN NaN
+
+ -39.4477444721488 24.5118442761907 21.1059530885862
+ 20.3138209649092 -13.1387010480256 -117.974246760709
+ -11.7942097338552 40.7179876827513 4.65693333171084
+ 17.0955665295807 2.67950238387362 -48.4085373410251
+ dyn_ssbond_ene -6.26042659661812
+ -42.2931038710031 26.2585473343088 22.6127926830938
+ 21.7715289009789 -14.0663195023374 -126.415313669265
+ -12.6565786585325 43.6235908129701 4.99023511175925
+ 18.3406555021916 2.90799083684071 -51.8806681391638
+ dyn_ssbond_ene -6.26042659661811
+ -45.1384632697601 28.0052503897366 24.1196322856766
+ 23.2292368344798 -14.9939379607374 -134.856380552657
+ -13.5189475830471 46.5291939425833 5.32353689602959
+ 19.5857444757793 3.13647928715820 -55.3527989254193
+ dyn_ssbond_ene -6.26042659661811
+ -47.9838226662712 29.7519534491853 25.6264718765311
+ 24.6869447716691 -15.9215564161118 -143.297447464963
+ -14.3813165064816 49.4347970723276 5.65683867524178
+ 20.8308334512498 3.36496774089208 -58.8249297300535
+ dyn_ssbond_ene -6.26042659661812
+ -50.8291820614933 31.4986565108441 27.1333114641203
+ 26.1446527164328 -16.8491748578380 -151.738514392895
+ -15.2436854287634 52.3404002045354 5.99014045064859
+ 22.0759224284726 3.59345620210704 -62.2970605412834
+ dyn_ssbond_ene -6.26042659661812
+ -53.6745414615393 33.2453595640617 28.6401510699684
+ 27.6023606423591 -17.7767933298864 -160.179581260661
+ -16.1060543544308 55.2460033316850 6.32344223872423
+ 23.3210114003079 3.82194464494335 -65.7691913209430
+ dyn_ssbond_ene -6.26042659661812
+ -56.5199008603936 34.9920626221798 30.1469906644760
+ 29.0600685784288 -18.7044117841982 -168.620648169217
+ -16.9684232791080 58.1516064619038 6.65674401877263
+ 24.5661003729187 4.05043309791044 -69.2413221190816
+ dyn_ssbond_ene -6.26042659661812
+ -59.3652602568074 36.7387656789381 31.6538302634056
+ 30.5177765130493 -19.6320302436608 -177.061715056360
+ -17.8307922023799 61.0572095910425 6.99004580220675
+ 25.8111893493660 4.27892154899473 -72.7134529118327
+ dyn_ssbond_ene -6.26042659661812
+ -62.2106196533185 38.4854687383868 33.1606698542601
+ 31.9754844502386 -20.5596486990352 -185.502781968666
+ -18.6931611258145 63.9628127207868 7.32334758141894
+ 27.0562783248365 4.50741000272861 -76.1855837164669
+ dyn_ssbond_ene -6.26042659661812
+ -65.0559790520755 40.2321717938145 34.6675094568429
+ 33.4331923837395 -21.4872671574352 -193.943848852058
+ -19.5555300503291 66.8684158504000 7.65664936568927
+ 28.3013672984242 4.73589845304611 -79.6577145027224
+ dyn_ssbond_ene -6.26042659661812
+ -67.9013384521215 41.9788748470321 36.1743490626910
+ 34.8909003096658 -22.4148856294836 -202.384915719824
+ -20.4178989759965 69.7740189775496 7.98995115376496
+ 29.5464562702594 4.96438689588244 -83.1298452823820
+ dyn_ssbond_ene -6.26042659661812
+ -70.7466978473436 43.7255779086909 37.6811886502802
+ 36.3486082544296 -23.3425040712097 -210.825982647756
+ -21.2802678982783 72.6796221097574 8.32325292917183
+ 30.7915452474823 5.19287535709741 -86.6019760936120
+ dyn_ssbond_ene -6.26042659661812
+ 1-2.39151E-02-1.16421E-02 2.61802E-01 2.39151E-02 1.16421E-02-2.61802E-01
+ -2.39151E-02-1.16421E-02 2.61802E-01 2.39151E-02 1.16421E-02-2.61802E-01
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ -73.5920572349264 45.4722809554823 39.1880282712331
+ 37.8063161564509 -24.2701225972447 -219.267049417168
+ -22.1426368149071 75.5852252276105 8.65655473599843
+ 32.0366342375331 5.42136378619631 -90.0741068549136
+ dyn_ssbond_ene -6.26042659661812
+ -76.4374166426116 47.2189840235674 40.6948678437174
+ 39.2640241251198 -25.1977409849840 -227.708116443455
+ -23.0050057462274 78.4908283691148 8.98985649265432
+ 33.2817231965405 5.64985226114887 -93.5462376845018
+ dyn_ssbond_ene -6.26042659661811
+ -79.2827760605445 48.9656870521940 42.2017075104300
+ 40.7217319762085 -26.1253595726483 -236.149183097317
+ -23.8673746820276 81.3964314869248 9.32315831702548
+ 34.5268121481427 5.87834063987255 -97.0183683562320
+ dyn_ssbond_ene -6.26042659661811
+ -82.1281354378798 50.7123901384437 43.7085470371550
+ 42.1794399958097 -27.0529778987588 -244.590250239152
+ -24.7297435941766 84.3020346284723 9.65646005613696
+ 35.7719011455986 6.10682916519999 -100.490499275391
+ dyn_ssbond_ene -6.26042659661812
+ -84.9734948071355 52.4590932395359 45.2153865612261
+ 43.6371480667697 -27.9805961177384 -253.031317393753
+ -25.5921124930659 87.2076378007807 9.98976176550160
+ 37.0169901542708 6.33531774093949 -103.962630192738
+ dyn_ssbond_ene -6.26042659661812
+ -87.8188542331481 54.2057962533198 46.7222262305926
+ 45.0948558664988 -28.9082148125351 -261.472384034849
+ -26.4544814421259 90.1132408878294 10.3230636196198
+ 38.2620790946564 6.56380606925042 -107.434760866280
+ dyn_ssbond_ene -6.26042659661812
+ -90.6642135812146 55.9524993131809 48.2290658552714
+ 46.5525638487758 -29.8358331748423 -269.913450933552
+ -27.3168503705505 93.0188440240568 10.6563653947588
+ 39.5071680642550 6.79229453900761 -110.906891655735
+ dyn_ssbond_ene -6.26042659661812
+ -93.5095730284153 57.6992023681965 49.7359054240297
+ 48.0102717371888 -30.7634517263097 -278.354517830545
+ -28.1792192900747 95.9244471471871 10.9896671831020
+ 40.7522570437148 7.02078297330149 -114.379022457169
+ dyn_ssbond_ene -6.26042659661812
+ -96.3549324051154 59.4459054391850 51.2427449890261
+ 49.4679797450952 -31.6910700694619 -286.795584870197
+ -29.0415882064603 98.8300502837040 11.3229689389925
+ 41.9973460351524 7.24927147577918 -117.851153322651
+ dyn_ssbond_ene -6.26042659661812
+ -99.2002918236835 61.1926084830732 52.7495846174664
+ 50.9256876078785 -32.6186886400849 -295.236651626244
+ -29.9039571380238 101.735653406545 11.6562707465844
+ 43.2424349927730 7.47775987735286 -121.323284048059
+ dyn_ssbond_ene -6.26042659661812
+ -102.045651199121 62.9393115381338 54.2564242162367
+ 52.3833954630140 -33.5463072422187 -303.677718480852
+ -30.7663260710794 104.641256508240 11.9895725625428
+ 44.4875239607434 7.70624828117268 -124.795414850597
+ dyn_ssbond_ene -6.26042659661812
+ -104.891010618952 64.6860145979491 55.7632638109044
+ 53.8411034785664 -34.4739255538634 -312.118785421939
+ -31.6286949859734 107.546859665901 12.3228743100678
+ 45.7326129418305 7.93473678140208 -128.267545638947
+ dyn_ssbond_ene -6.26042659661812
+ 2-2.65095E-01-2.29704E-01 5.50483E-01 1.15694E-02 9.48724E-02-9.16598E-02
+ -2.65095E-01-2.29704E-01 5.50483E-01 1.15694E-02 9.48724E-02-9.16598E-02
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ -107.736368609174 66.4327175400276 57.2701042910268
+ 55.2988206873029 -35.4015295059780 -320.559895248931
+ -32.4910631597222 110.452462625508 12.6561767502526
+ 46.9777004808301 8.16323202161579 -131.739690573191
+ dyn_ssbond_ene -6.26042659661812
+ -110.581729414215 68.1794207128341 58.7769430043254
+ 56.7565193490875 -36.3291624678649 -329.000919217372
+ -33.3534328339190 113.358065925263 12.9894778735421
+ 48.2227908908235 8.39171368534939 -135.211807229690
+ dyn_ssbond_ene -6.26042659661811
+ -113.427089144899 69.9261220686023 60.2837868425874
+ 58.2142854981326 -37.2566984899991 -337.442188312340
+ -34.2158019279673 116.263668713737 13.3227814421790
+ 49.4678866536537 8.62024290610092 -138.684017451048
+ dyn_ssbond_ene -6.26042659661811
+ -116.272448209482 71.6728268277049 61.7906221977803
+ 59.6719352209288 -38.1843993802542 -345.883053018111
+ -35.0781706818680 119.169272184622 13.6560814370286
+ 50.7129688400039 8.84869059012557 -142.156068822581
+ dyn_ssbond_ene -6.26042659661812
+ -119.117806551477 73.4195330527310 63.2974555948005
+ 61.1295310378371 -39.1121828327635 -354.323771219281
+ -35.9405389473983 122.074877101186 13.9893793949190
+ 51.9580436760754 9.07709961922040 -145.628064056069
+ dyn_ssbond_ene -6.26042659661812
+ -121.963167004761 75.1662329425573 64.8043013912577
+ 62.5873510974634 -40.0396362854136 -362.765186830021
+ -36.8029085298239 124.980478443963 14.3226850005386
+ 53.2031467898915 9.30566749814042 -149.100330419686
+ dyn_ssbond_ene -6.26042659661812
+ -124.808529441209 76.9129363289457 66.3111386012551
+ 64.0450337739844 -40.9672934613588 -371.206138360998
+ -37.6652786788692 127.886081752947 14.6559855767751
+ 54.4482383955806 9.53413729073722 -152.572420953905
+ dyn_ssbond_ene -6.26042659661812
+ -127.653885799973 78.6596390575009 67.8179805845703
+ 65.5027669667331 -41.8948732011303 -379.647320622449
+ -38.5276463777470 130.791684703336 14.9892885639770
+ 55.6933247385029 9.76264440122582 -156.044592009000
+ dyn_ssbond_ene -6.26042659661812
+ -130.499245235021 80.4063435604633 69.3248163627408
+ 66.9604250533782 -42.8225618566265 -388.088209785781
+ -39.3900152621423 133.697288108621 15.3225887460430
+ 56.9384083938182 9.99109810364259 -159.516653493255
+ dyn_ssbond_ene -6.26042659661812
+ -133.344604595247 82.1530451723687 70.8316597780282
+ 68.4181828383580 -43.7501101137821 -396.529454422380
+ -40.2523842256988 136.602890962694 15.6558921274658
+ 58.1835026876412 10.2196213058661 -162.988853601549
+ dyn_ssbond_ene -6.26042659661812
+ -136.189966084386 83.8997426842313 72.3385108444468
+ 69.8761032585578 -44.6774155609345 -404.971197780927
+ -41.1147542431053 139.508491818582 15.9891997772598
+ 59.4286181710748 10.4482620415734 -166.461250598238
+ dyn_ssbond_ene -6.26042659661812
+ -139.035323390572 85.6464512871565 73.8453389716328
+ 71.3335987300584 -45.6053469968308 -413.411588281304
+ -41.9771220736800 142.414097222000 16.3224956910586
+ 60.6736806395850 10.6765982245045 -169.933115217276
+ dyn_ssbond_ene -6.26042659661812
+ 3 1.10970E-01 9.81528E-01-3.54706E-01-8.60747E-01-1.07253E+00 2.84949E+00
+ 1.10970E-01 9.81528E-01-3.54706E-01-8.60747E-01-1.07253E+00 2.84949E+00
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ -141.880684010034 87.3931556383390 75.3521910824491
+ 72.7913149299199 -46.5329547998590 -421.852699859264
+ -42.8394893804233 145.319720525752 16.6557762088746
+ 61.9187687988989 10.9050925283282 -173.405260436786
+ dyn_ssbond_ene -6.26042659661812
+ -144.726042185790 89.1398574020254 76.8590181650581
+ 74.2490146005922 -47.4605839108112 -430.293722076738
+ -43.7018599217629 148.225303481275 16.9890992545760
+ 63.1638585885819 11.1335751284600 -176.877376808018
+ dyn_ssbond_ene -6.26042659661811
+ -147.571413153318 90.8865684283499 78.3659022132629
+ 75.7067720918728 -48.3881408955349 -438.734996297937
+ -44.5642086712629 151.130995722340 17.3223100412501
+ 64.4089534150119 11.3620963041291 -180.349588216798
+ dyn_ssbond_ene -6.26042659661811
+ -150.416760981201 92.6332635172823 79.8726973594242
+ 77.1644304723483 -49.3158208234002 -447.175855877537
+ -45.4265977689917 154.036509743527 17.6557028147317
+ 65.6540365377501 11.5905520331609 -183.821638400924
+ dyn_ssbond_ene -6.26042659661812
+ -153.262104046720 94.3799642887395 81.3794783004876
+ 78.6220238591160 -50.2436080201289 -455.616570345936
+ -46.2889879564301 156.942021881532 17.9890925732908
+ 66.8991110885557 11.8189598748506 -187.293632271679
+ dyn_ssbond_ene -6.26042659661812
+ -156.107479777210 96.1266696319665 82.8863765555380
+ 80.0798463489011 -51.1710577285096 -464.057989689415
+ -47.1513356159831 159.847716006345 18.3223063749266
+ 68.1442144876400 12.0475289411946 -190.765899998020
+ dyn_ssbond_ene -6.26042659661812
+ -158.952837375106 97.8733733833802 84.3932048381823
+ 81.5375520375820 -52.0986792055980 -472.499054849084
+ -48.0137023666752 162.753305797089 18.6556231838831
+ 69.3893021296455 12.2760153341634 -194.238030497170
+ dyn_ssbond_ene -6.26042659661812
+ -161.798198572393 99.6200757468708 85.9000557489253
+ 82.9952622195054 -53.0262946424710 -480.940123485111
+ -48.8760734640147 165.658922265633 18.9889099384583
+ 70.6343924366782 12.5045058451595 -197.710161588907
+ dyn_ssbond_ene -6.26042659661812
+ -164.643548810196 101.366774720808 87.4068546524340
+ 84.4529728911404 -53.9539050226050 -489.381186253382
+ -49.7384542422788 168.564453624685 19.3222867326071
+ 71.8794810449846 12.7329966631398 -201.182291585280
+ dyn_ssbond_ene -6.26042659661812
+ -167.488917367727 103.113481861881 88.9137349439655
+ 85.9106780901937 -54.8815315563485 -497.822257280941
+ -50.6008113118739 171.470128527647 19.6555134989175
+ 73.1245703857697 12.9614827491921 -204.654423179824
+ dyn_ssbond_ene -6.26042659661812
+ -170.334290488730 104.860185438248 90.4206303601942
+ 87.3683876539958 -55.8091467601687 -506.263324902092
+ -51.4631667253490 174.375810882819 19.9887379499926
+ 74.3696594925051 13.1899723651793 -208.126554071230
+ dyn_ssbond_ene -6.26042659661812
+ -173.179636163713 106.606887976450 91.9274141411355
+ 88.8260939609269 -56.7367684700188 -514.704391076588
+ -52.3255491592804 177.281334791187 20.3221170583923
+ 75.6147483348453 13.4184596532949 -211.598684770709
+ dyn_ssbond_ene -6.26042659661812
+ 4 4.78539E-01 1.35953E+00-2.43322E+00-1.12562E+00-1.57768E+00 1.33736E+00
+ 4.78539E-01 1.35953E+00-2.43322E+00-1.12562E+00-1.57768E+00 1.33736E+00
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ -176.025080987936 108.353604847534 93.4343091726283
+ 90.2838737578675 -57.6643960871140 -523.145550458379
+ -53.1879755725623 180.186959736451 20.6554732585779
+ 76.8598937561494 13.6469269625722 -215.070869546879
+ dyn_ssbond_ene -6.26041801871645
+ -178.870351014997 110.100294675253 94.9410934649985
+ 91.7415098317120 -58.5920053831536 -531.586524872168
+ -54.0502842645015 183.092541429961 20.9887205358799
+ 78.1049262838543 13.8754365578285 -218.542946361272
+ dyn_ssbond_ene -6.26043517394717
+ -181.715687383279 111.846991974997 96.4478956426673
+ 93.1992461305073 -59.5195221000125 -540.027766486807
+ -54.9126341150490 185.998118141603 21.3220214386818
+ 79.3499941152312 14.1039863224522 -222.015134744639
+ dyn_ssbond_ene -6.26043149618748
+ -184.561072645997 113.593700128879 97.9547727729810
+ 94.6569257031246 -60.4472422953142 -548.468658672609
+ -55.7750244747286 188.903747138979 21.6553242427190
+ 80.5951042325872 14.3324134628132 -225.487207953838
+ dyn_ssbond_ene -6.26042169676286
+ -187.406382509490 115.340346468717 99.4615532590946
+ 96.1144684310994 -61.3750124486967 -556.909281809955
+ -56.6373393604732 191.809349473211 21.9884649231691
+ 81.8401392265812 14.5608443299239 -228.959147117163
+ dyn_ssbond_ene -6.26044222330897
+ -190.251792149894 117.087106623482 100.968451074968
+ 97.5723415796734 -62.3024791999564 -565.350792485073
+ -57.4997627891506 194.714953624242 22.3219273219199
+ 83.0852821823521 14.7893903712033 -232.431469551273
+ dyn_ssbond_ene -6.26041096938020
+ -193.096957466983 118.833808796106 102.475209609531
+ 99.0299690781382 -63.2300529498327 -573.791806876632
+ -58.3620474231473 197.620518152489 22.6551952267221
+ 84.3302868483898 15.0179154046366 -235.903555352101
+ dyn_ssbond_ene -6.26044247281057
+ -195.942521572611 120.580509026766 103.982129860852
+ 100.487757451673 -64.1577161132005 -582.232926282432
+ -59.2245044963460 200.526158716819 22.9885309188042
+ 85.5754601325072 15.2463672758036 -239.375731142673
+ dyn_ssbond_ene -6.26041071878150
+ -198.787871327293 122.327259890309 105.488953538576
+ 101.945465536855 -65.0853841597948 -590.674009484411
+ -60.0868819963806 203.431776095255 23.3218876103331
+ 86.8205619133577 15.4748278012622 -242.847870142330
+ dyn_ssbond_ene -6.26042524921780
+ -201.633233551354 124.073918064153 106.995809142975
+ 103.403173321868 -66.0129530262088 -599.115060077412
+ -60.9492389847484 206.337366158810 23.6551345826656
+ 88.0656380809748 15.7033441804512 -246.319992732928
+ dyn_ssbond_ene -6.26042794366492
+ -204.478671251011 125.820604634066 108.502834663413
+ 104.860962758645 -66.9405587671973 -607.556246353050
+ -61.8116502445943 209.243050952877 23.9884368743631
+ 89.3107796023180 15.9318131423650 -249.792203155356
+ dyn_ssbond_ene -6.26040797882828
+ -207.323949997519 127.567323699446 110.009490513809
+ 106.318589193738 -67.8681899402572 -615.997193876575
+ -62.6739763783956 212.148572098620 24.3217390937834
+ 90.5558160309831 16.1603210843634 -253.264254325657
+ dyn_ssbond_ene -6.26044521288435
+ 5 1.34091E+00-1.54607E+00-2.76652E+00-2.84536E+00 1.74670E+00 1.50684E+00
+ 1.34091E+00-1.54607E+00-2.76652E+00-2.84536E+00 1.74670E+00 1.50684E+00
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ -210.169393524337 129.314034099352 111.516387745554
+ 107.776368990679 -68.7958175573524 -624.438353258366
+ -63.5364002037884 215.054200965602 24.6550784376726
+ 91.8009614522872 16.3887883936407 -256.736439101828
+ dyn_ssbond_ene -6.26041801871645
+ -213.014663792344 131.060731364427 113.023168636273
+ 109.234005079184 -69.7234267508662 -632.879327473177
+ -64.3987113535540 217.959778982390 24.9883419256178
+ 93.0459939731134 16.6172980533375 -260.208515735117
+ dyn_ssbond_ene -6.26043517394717
+ -215.859999475392 132.807417569723 114.529976368028
+ 110.691741363318 -70.6509435702511 -641.320569286794
+ -65.2610575273853 220.865361316840 25.3216187119900
+ 94.2910618113687 16.8458477535206 -263.680704299588
+ dyn_ssbond_ene -6.26043149618748
+ -218.705385423336 134.554136817788 116.036847944495
+ 112.149421037509 -71.5786636827881 -649.761461636518
+ -66.1234515637521 223.770984691430 25.6549456321714
+ 95.5361719931652 17.0742749301528 -267.152777639160
+ dyn_ssbond_ene -6.26042169676286
+ -221.550698837222 136.300831422072 117.543605496121
+ 113.606963663910 -72.5064339189347 -658.202084609940
+ -66.9857826595696 226.676562910159 25.9881919867019
+ 96.7812069227187 17.3027057609926 -270.624716672111
+ dyn_ssbond_ene -6.26044222330896
+ -224.396104927115 138.047543309649 119.050526248055
+ 115.064837065498 -73.4339008424199 -666.643596239649
+ -67.8481898771682 229.582191178262 26.3215487053536
+ 98.0263500595945 17.5312516718978 -274.097039552908
+ dyn_ssbond_ene -6.26041096938020
+ -227.241456841198 139.794252512015 120.557365327155
+ 116.522544747832 -74.3615191270835 -675.084662182918
+ -68.7105597452422 232.487791944581 26.6548616351996
+ 99.2714388530204 17.7597402542965 -277.569169901670
+ dyn_ssbond_ene -6.26042659661812
+ -230.086824122174 141.540949122744 122.064206087348
+ 117.980252836180 -75.2891374525089 -683.525729264250
+ -69.5729276393501 235.393397379994 26.9881527011707
+ 100.516527877844 17.9882287279384 -281.041300724822
+ dyn_ssbond_ene -6.26042659661812
+ -232.932180878296 143.287639876189 123.571048535736
+ 119.437960618518 -76.2167560408560 -691.966795978602
+ -70.4352913263017 238.299008638557 27.3214205416591
+ 101.761616802074 18.2167171583482 -284.513431492550
+ dyn_ssbond_ene -6.26042659661812
+ -235.777542917560 145.034355238283 125.077885280728
+ 120.895668286530 -77.1443744092494 -700.407861992305
+ -71.2976654876480 241.204603638691 27.6547562669484
+ 103.006705589331 18.4452057028160 -287.985561799575
+ dyn_ssbond_ene -6.26042659661812
+ -238.622900232394 146.781038050952 126.584738339600
+ 122.353376489211 -78.0719929546372 -708.848929774322
+ -72.1600285447133 244.110214664647 27.9880209422305
+ 104.251794751136 18.6736940623953 -291.457693083449
+ dyn_ssbond_ene -6.26042659661812
+ -241.468261712848 148.527761353697 128.091564473580
+ 123.811084425104 -78.9996113729279 -717.289996584816
+ -73.0224033356893 247.015809897944 28.3213598310065
+ 105.496883706981 18.9021825160602 -294.929823817414
+ dyn_ssbond_ene -6.26042659661812
+ 6 7.34243E-01-2.04902E+00-2.93979E+00-3.65710E-01 3.45535E-01 5.73949E-02
+ 7.34243E-01-2.04902E+00-2.93979E+00-3.65710E-01 3.45535E-01 5.73949E-02
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ -244.313707417901 150.274469985981 129.598464390064
+ 125.268864221489 -79.9272390286215 -725.731156053945
+ -73.8848295876329 249.921437057750 28.6547019510173
+ 106.742029146964 19.1306498236991 -298.402008655054
+ dyn_ssbond_ene -6.26041801871645
+ -247.158976564106 152.021168052585 131.105243797415
+ 126.726500038831 -80.8548483342771 -734.172129763771
+ -74.7471384410319 252.827016536668 28.9879633086448
+ 107.987061518617 19.3591594666510 -301.874085086159
+ dyn_ssbond_ene -6.26043517394717
+ -250.004311791449 153.767854987185 132.612051513660
+ 128.184236594130 -81.7823650415198 -742.613372082376
+ -75.6094860769997 255.732598550872 29.3212410816410
+ 109.232129506046 19.5877091835790 -305.346273852816
+ dyn_ssbond_ene -6.26043149618748
+ -252.849698195089 155.514573505954 134.118923105632
+ 129.641916233063 -82.7100850970844 -751.054264256494
+ -76.4718786512337 258.638222245709 29.6545670152004
+ 110.477239671098 19.8161364031907 -308.818347158350
+ dyn_ssbond_ene -6.26042169676286
+ -255.695010129746 157.261268939784 135.625679694832
+ 131.099458894721 -83.6378553902042 -759.494887405521
+ -77.3342076167301 261.543801451060 29.9878124384421
+ 111.722274617396 20.0445671910509 -312.290286225339
+ dyn_ssbond_ene -6.26044222330896
+ -258.540417698880 159.007979997809 137.132601409195
+ 132.557332704522 -84.5653220777938 -767.936399587656
+ -78.1966169646590 264.449428732538 30.3211700883814
+ 112.967417956458 20.2731131359935 -315.762609284014
+ dyn_ssbond_ene -6.26041096938019
+ -261.385776181068 160.754683390176 138.639440729736
+ 134.015039978646 -85.4929405983507 -776.377464978503
+ -79.0589836130148 267.355032725926 30.6544712850250
+ 114.212506547699 20.5016016843551 -319.234739454899
+ dyn_ssbond_ene -6.26042659661812
+ -264.231136893945 162.501385811156 140.146281248412
+ 135.472748348252 -86.4205588158752 -784.818532557403
+ -79.9213547268834 270.260634934170 30.9877740847607
+ 115.457595726439 20.7300901657665 -322.706870461392
+ dyn_ssbond_ene -6.26042659661812
+ -267.076496902661 164.248088536009 141.653120325342
+ 136.930455849347 -87.3481775121199 -793.259598774220
+ -80.7837217335415 273.166238509812 31.3210751534313
+ 116.702684496763 20.9585785884071 -326.179001045794
+ dyn_ssbond_ene -6.26042659661812
+ -269.921855689226 165.994791926016 143.159960441854
+ 138.388163854245 -88.2757960544837 -801.700665992757
+ -81.6460925748080 276.071841193533 31.6543776482286
+ 117.947773515932 21.1870669927856 -329.651131907609
+ dyn_ssbond_ene -6.26042659661812
+ -272.767216784783 167.741494434290 144.666800336373
+ 139.845871720032 -89.2034144259006 -810.141732569917
+ -82.5084633775221 278.977443838294 31.9876795180708
+ 119.192862445820 21.4155554924576 -333.123262636683
+ dyn_ssbond_ene -6.26042659661812
+ -275.612574484472 169.488198040906 146.173639635276
+ 141.303579121478 -90.1310332363415 -818.582798818025
+ -83.3708304227356 281.883047452905 32.3209812116957
+ 120.437951181545 21.6440438981040 -336.595393258239
+ dyn_ssbond_ene -6.26042659661812
+ 7 1.51959E+00-1.06446E+00-3.20817E+00-4.19449E-01 7.06181E-02 3.33669E-01
+ 1.51959E+00-1.06446E+00-3.20817E+00-4.19449E-01 7.06181E-02 3.33669E-01
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ -278.458020808951 171.234905882156 147.680540351505
+ 142.761359452323 -91.0586604998797 -827.023958849564
+ -84.2332569136281 284.788674146416 32.6543237154601
+ 121.683096841656 21.8725112537613 -340.067578208300
+ dyn_ssbond_ene -6.26041801871645
+ -281.303289335732 172.981604739790 149.187318959117
+ 144.218995145442 -91.9862699304188 -835.464932425907
+ -85.0955655280784 287.694254091628 32.9875846893362
+ 122.928129115201 22.1010208084413 -343.539654516366
+ dyn_ssbond_ene -6.26043517394717
+ -284.148625303688 174.728291064532 150.694127247937
+ 145.676731824964 -92.9137865127776 -843.906174877995
+ -85.9579136303426 290.599835642175 33.3208628988736
+ 124.173197200738 22.3295706136418 -347.011843406063
+ dyn_ssbond_ene -6.26043149618748
+ -286.994010966719 176.475010193157 152.200998267337
+ 147.134411306333 -93.8415066826318 -852.347066875948
+ -86.8203057382835 293.505459800666 33.6541883958947
+ 125.418307277518 22.5579977995765 -350.483916618675
+ dyn_ssbond_ene -6.26042169676286
+ -289.839322009031 178.221706380902 153.707754291275
+ 148.591954125556 -94.7692768614616 -860.787690201142
+ -87.6826343200285 296.411039442556 33.9874335924053
+ 126.663342312088 22.7864286211136 -353.955855778586
+ dyn_ssbond_ene -6.26044222330896
+ -292.684730470515 179.968416685008 155.214676570902
+ 150.049828126379 -95.6967433656151 -869.229202512435
+ -88.5450440517109 299.316666287493 34.3207914690761
+ 127.908485774189 23.0149746589782 -357.428178923118
+ dyn_ssbond_ene -6.26041096938019
+ -295.530090558409 181.715119595032 156.721516387362
+ 151.507535209482 -96.6243620696071 -877.670267774124
+ -89.4074130190571 302.222269436719 34.6540934811780
+ 129.153574242392 23.2434631144183 -360.900309008146
+ dyn_ssbond_ene -6.26042659661812
+ -298.375449665610 183.461822498354 158.228356410117
+ 152.965243149956 -97.5519805293315 -886.111334733297
+ -90.2697818139872 305.127872489115 34.9873954654627
+ 130.398663238608 23.4719515821746 -364.372439887141
+ dyn_ssbond_ene -6.26042659661812
+ -301.220808733521 185.208525931928 159.735195598309
+ 154.422951080173 -98.4795989833802 -894.552401569825
+ -91.1321505555964 308.033475930241 35.3206968859389
+ 131.643752191452 23.7004400184713 -367.844570599037
+ dyn_ssbond_ene -6.26042659661812
+ -304.066168460877 186.955228613235 161.242035603547
+ 155.880658985264 -99.4072174890894 -902.993468497522
+ -91.9945196619324 310.939078748478 35.6539990289380
+ 132.888841146207 23.9289284429749 -371.316701406336
+ dyn_ssbond_ene -6.26042659661812
+ -306.911528266989 188.701931254293 162.748875566894
+ 157.338366950864 -100.334835897156 -911.434535365527
+ -92.8568887713768 313.844681647983 35.9873009411861
+ 134.133930140510 24.1574169225224 -374.788832189928
+ dyn_ssbond_ene -6.26042659661812
+ -309.756887256152 190.448634728109 164.255714796983
+ 158.796074761460 -101.262454467244 -919.875602175087
+ -93.7192575098845 316.750285007834 36.3206025924205
+ 135.379019034254 24.3859053208287 -378.260962921903
+ dyn_ssbond_ene -6.26042659661812
+ 8 1.17292E+00-1.96136E+00-3.72774E+00-2.58022E-01 6.85048E-01 8.39816E-01
+ 1.17292E+00-1.96136E+00-3.72774E+00-2.58022E-01 6.85048E-01 8.39816E-01
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ -312.602333645500 192.195342504604 165.762615562758
+ 160.253854683148 -102.190081971139 -928.316761645167
+ -94.5816840292238 319.655911664980 36.6539451109356
+ 136.624164536343 24.6143726838251 -381.733147761543
+ dyn_ssbond_ene -6.26041801871645
+ -315.447602107413 193.942041426993 167.269394120824
+ 161.711490358258 -103.117691419965 -936.757735209122
+ -95.4439926152273 322.561491646557 36.9872060700611
+ 137.869196796678 24.8428822261813 -385.205224061712
+ dyn_ssbond_ene -6.26043517394717
+ -318.292938134944 195.688727706794 168.776202440733
+ 163.169227055789 -104.045207984037 -945.198977673599
+ -96.3063407538565 325.467073168188 37.3204842923661
+ 139.114264895426 25.0714320437056 -388.677412959306
+ dyn_ssbond_ene -6.26043149618748
+ -321.138323738400 197.435446880359 170.283073429044
+ 164.626906515733 -104.972928172043 -953.639869656767
+ -97.1687328254327 328.372697355595 37.6538097766198
+ 140.359374959881 25.2998592228631 -392.149486165425
+ dyn_ssbond_ene -6.26042169676286
+ -323.983634737125 199.182143093584 171.789829447530
+ 166.084449356381 -105.900698332721 -962.080492996745
+ -98.0310613924271 331.278277010253 37.9870549770275
+ 141.604410006776 25.5282900511774 -395.621425331829
+ dyn_ssbond_ene -6.26044222330896
+ -326.829043242196 200.928853372211 173.296751732609
+ 167.542323370623 -106.828164822569 -970.522005310146
+ -98.8934711388601 334.183903842422 38.3204128498011
+ 142.849553476775 25.7568360955358 -399.093748476503
+ dyn_ssbond_ene -6.26041096938020
+ -329.674403006031 202.675556156906 174.803591959443
+ 169.000030440307 -107.755783540866 -978.963070569728
+ -99.7558399609299 337.089506932519 38.6537150599495
+ 144.094641937080 25.9853245444822 -402.565878561389
+ dyn_ssbond_ene -6.26042659661812
+ -332.519762437303 204.422259185541 176.310431571840
+ 170.457738389004 -108.683401983929 -987.404137480790
+ -100.618208901141 339.995110044036 38.9870168461937
+ 145.339730917798 26.2138130022608 -406.038009360568
+ dyn_ssbond_ene -6.26042659661812
+ -335.365121829987 206.168962228642 177.817271190530
+ 171.915446310998 -109.611020454641 -995.845204365427
+ -101.480577809760 342.900713172162 39.3203186312546
+ 146.584819886138 26.4423014485335 -409.510140152279
+ dyn_ssbond_ene -6.26042659661812
+ -338.210481232570 207.915665300419 179.324110765276
+ 173.373154260381 -110.538638900265 -1004.28627127901
+ -102.342946749090 345.806316303394 39.6536204096758
+ 147.829908861713 26.6707898967085 -412.982270947844
+ dyn_ssbond_ene -6.26042659661812
+ -341.055840600329 209.662368373778 180.830950361735
+ 174.830862181688 -111.466257368415 -1012.72733816113
+ -103.205315663252 348.711919446729 39.9869221853990
+ 149.074997835196 26.8992783525851 -416.454401743169
+ dyn_ssbond_ene -6.26042659661812
+ -343.901200027837 211.409071415294 182.337789958716
+ 176.288570105481 -112.393875840068 -1021.16840506086
+ -104.067684597039 351.617522562752 40.3202239731585
+ 150.320086806355 27.1277668032194 -419.926532537380
+ dyn_ssbond_ene -6.26042659661812
+ 9 1.99147E+00-1.40547E+00-4.21963E+00-2.53448E-01 3.53366E-01 1.10117E-01
+ 1.99147E+00-1.40547E+00-4.21963E+00-2.53448E-01 3.53366E-01 1.10117E-01
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ -346.746647046045 213.155778917940 183.844690666298
+ 177.746349913974 -113.321503442397 -1029.60956444077
+ -104.930111295050 354.523149065134 40.6535664354806
+ 151.565232231029 27.3562341138881 -423.398717314783
+ dyn_ssbond_ene -6.26041801871645
+ -349.591914879103 214.902478114175 185.351469282556
+ 179.203985406492 -114.249113116995 -1038.05053803523
+ -105.792419702383 357.428729201473 40.9868274507986
+ 152.810264386514 27.5847435539719 -426.870793627825
+ dyn_ssbond_ene -6.26043517394717
+ -352.437251295320 216.649164252124 186.858277534661
+ 180.661722286616 -115.176629455293 -1046.49178046920
+ -106.654767995775 360.334310633114 41.3201056250073
+ 154.055332590113 27.8132934737693 -430.342982512546
+ dyn_ssbond_ene -6.26043149618748
+ -355.282636510091 218.395883567541 188.365148590776
+ 182.119401537791 -116.104349877087 -1054.93267247339
+ -107.517159912589 363.239934910511 41.6534311573570
+ 155.300442552296 28.0417205849054 -433.815055727001
+ dyn_ssbond_ene -6.26042169676286
+ -358.127947626365 220.142579686309 189.871904687837
+ 183.576944587209 -117.032119803976 -1063.37329579234
+ -108.379488535776 366.145514517073 41.9866763804533
+ 156.545477701464 28.2701514812415 -437.286994885069
+ dyn_ssbond_ene -6.26044222330896
+ -360.973356013887 221.889290059393 191.378826894341
+ 185.034818574849 -117.959586312767 -1071.81480804529
+ -109.241898226016 369.051141397339 42.3200342305385
+ 157.790621158589 28.4986975172635 -440.759318003802
+ dyn_ssbond_ene -6.26041096938020
+ -363.818714799346 223.635993116705 192.885667431677
+ 186.492525671135 -118.887205012122 -1080.25587336532
+ -110.104266777373 371.956744666397 42.6533365737042
+ 159.035709631767 28.7271859745460 -444.231448114629
+ dyn_ssbond_ene -6.26042659661812
+ -366.664075208972 225.382695872732 194.392506733576
+ 187.950233924958 -119.814823077291 -1088.69694018826
+ -110.966635988292 374.862347598957 42.9866382269333
+ 160.280798780343 28.9556745881368 -447.703578870305
+ dyn_ssbond_ene -6.26042659661812
+ -369.509434144182 227.129399118623 195.899346387054
+ 189.407941541828 -120.742441925893 -1097.13800716102
+ -111.829004715741 377.767950843289 43.3199400707094
+ 161.525887580828 29.1841628786000 -451.175709705519
+ dyn_ssbond_ene -6.26042659661812
+ -372.354794004239 228.876101987608 197.406185927013
+ 190.865649770123 -121.670060053305 -1105.57907404997
+ -112.691373836240 380.673553858315 43.6532417904158
+ 162.770976691970 29.4126514211586 -454.647840495910
+ dyn_ssbond_ene -6.26042659661812
+ -375.200153084202 230.622805213437 198.913025487173
+ 192.323357412518 -122.597678839668 -1114.02014095672
+ -113.553742617303 383.579157082016 43.9865435872711
+ 164.016065529886 29.6411397826511 -458.119971296409
+ dyn_ssbond_ene -6.26042659661812
+ -378.045512799502 232.369508102488 200.419865120449
+ 193.781065529096 -123.525297099032 -1122.46120792163
+ -114.416111684187 386.484760117675 44.3198453538983
+ 165.261154583738 29.8696282899845 -461.592102115943
+ dyn_ssbond_ene -6.26042659661812
+ 10 2.56487E+00-1.73581E+00-3.61085E+00-4.43607E-01 4.24139E-01-4.41783E-01
+ 2.56487E+00-1.73581E+00-3.61085E+00-4.43607E-01 4.24139E-01-4.41783E-01
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ -380.890959907333 234.116215546812 201.926765838203
+ 195.238845144806 -124.452924913649 -1130.90236723637
+ -115.278538394577 389.390386591325 44.6531878096700
+ 166.506299925720 30.0980955439546 -465.064286868025
+ dyn_ssbond_ene -6.26041801871644
+ -383.736227650768 235.862914801369 203.433544444290
+ 196.696480630742 -125.380534602450 -1139.34334083065
+ -116.140846789531 392.295966756396 44.9864488315384
+ 167.751332070874 30.3266049628505 -468.536363185204
+ dyn_ssbond_ene -6.26043517394717
+ -386.581564203315 237.609600874013 204.940352684296
+ 198.154217517448 -126.308050926545 -1147.78458326479
+ -117.003195111656 395.201548151741 45.3197269931073
+ 168.996400284803 30.5551549038359 -472.008552065787
+ dyn_ssbond_ene -6.26043149618748
+ -389.426949281757 239.356320254734 206.447223752510
+ 199.611896740485 -127.235771384154 -1156.22547527123
+ -117.865586999737 398.107172465434 45.6530525380966
+ 170.241510225799 30.7835819886941 -475.480625285958
+ dyn_ssbond_ene -6.26042169676286
+ -392.272260424791 241.103016342737 207.953979878232
+ 201.069439818042 -128.163541275227 -1164.66609858794
+ -118.727915629475 401.012752059356 45.9862977661238
+ 171.486545396154 31.0120129113082 -478.952564438310
+ dyn_ssbond_ene -6.26044222330896
+ -395.117668785552 242.849726746586 209.460902056075
+ 202.527313802397 -129.091007787920 -1173.10761083477
+ -119.590325313164 403.918378952261 46.3196556112782
+ 172.731688849142 31.2405589416147 -482.424887552657
+ dyn_ssbond_ene -6.26041096938020
+ -397.963028533238 244.596429505629 210.967742347465
+ 203.985020901968 -130.018626483373 -1181.54867616092
+ -120.452694148602 406.823982033560 46.6529578398845
+ 173.976777326458 31.4690474046128 -485.897017667871
+ dyn_ssbond_ene -6.26042659661812
+ -400.808387980658 246.343132559919 212.474581895304
+ 205.442728845245 -130.946244929723 -1189.98974306814
+ -121.315063075445 409.729585153876 46.9862596076707
+ 175.221866305086 31.6975358665697 -489.369148455132
+ dyn_ssbond_ene -6.26042659661812
+ -403.653747312852 248.089835629664 213.981421530450
+ 206.900436772658 -131.873863397147 -1198.43080995662
+ -122.177431990461 412.635188294623 47.3195614020500
+ 176.466955275516 31.9260243086646 -492.841279258760
+ dyn_ssbond_ene -6.26042659661812
+ -406.499106775925 249.836538674795 215.488261088742
+ 208.358144709693 -132.801481847535 -1206.87187683865
+ -123.039800923394 415.540791413234 47.6528631711536
+ 177.712044250100 32.1545127617928 -496.313410048150
+ dyn_ssbond_ene -6.26042659661812
+ -409.344466135777 251.583241764743 216.995100664028
+ 209.815852643348 -133.729100310921 -1215.31294375232
+ -123.902169837334 418.446394558146 47.9861649498587
+ 178.957133224574 32.3830012127162 -499.785540849650
+ dyn_ssbond_ene -6.26042659661812
+ -412.189825571193 253.329944789671 218.501940282180
+ 211.273560590236 -134.656718756073 -1223.75401066270
+ -124.764538771343 421.351997672591 48.3194667346361
+ 180.202222207971 32.6114896751109 -503.257671648548
+ dyn_ssbond_ene -6.26042659661812
+ 11 2.05532E+00-1.43129E+00-3.32699E+00 3.36917E-01 7.93817E-01-6.56672E-01
+ 2.05532E+00-1.43129E+00-3.32699E+00 3.36917E-01 7.93817E-01-6.56672E-01
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ -415.035272930991 255.076651493504 220.008841039437
+ 212.731340375634 -135.584346384903 -1232.19517003196
+ -125.626965390457 424.257623624106 48.6528089936819
+ 181.447367620408 32.8399569740193 -506.729856421265
+ dyn_ssbond_ene -6.26041801871644
+ -417.880540422444 256.823351488555 221.515619606022
+ 214.188975926245 -136.511956160962 -1240.63614363479
+ -126.489273876684 427.163204311313 48.9860702122764
+ 182.692399656695 33.0684660058718 -510.201932867280
+ dyn_ssbond_ene -6.26043517394717
+ -420.725880403123 258.570035663390 223.022427125342
+ 215.646712748274 -137.439472397801 -1249.07738606039
+ -127.351622720948 430.068784505910 49.3193477995995
+ 183.937467979491 33.2970163339019 -513.674121619027
+ dyn_ssbond_ene -6.26043149618748
+ -423.571262053468 260.316756941906 224.529298914229
+ 217.104391611027 -138.367193490326 -1257.51827826839
+ -128.214014086897 432.974410020340 49.6526739188279
+ 185.182577533444 33.5254427333084 -517.146195073788
+ dyn_ssbond_ene -6.26042169676286
+ -426.416574445115 262.063451721935 226.036055919676
+ 218.561935048872 -139.294962746476 -1265.95890138353
+ -129.076342913360 435.879989040019 49.9859191822972
+ 186.427613090846 33.7538743413802 -520.618133991548
+ dyn_ssbond_ene -6.26044222330896
+ -429.261981557261 263.810163433755 227.542977217802
+ 220.019808953359 -140.222429417410 -1274.40041357638
+ -129.938752400324 438.785616507167 50.3192769920114
+ 187.672756414997 33.9824201370954 -524.090457058184
+ dyn_ssbond_ene -6.26041096938020
+ -432.107340952160 265.556866315804 229.049818446856
+ 221.477516132798 -141.150047954622 -1282.84147895651
+ -130.801121283200 441.691219934620 50.6525795432597
+ 188.917845021149 34.2109088346845 -527.562587221110
+ dyn_ssbond_ene -6.26042659661812
+ -434.952700752391 267.303569247085 230.556657057035
+ 222.935224135969 -142.077666252860 -1291.28254596003
+ -131.663490162610 444.596822708784 50.9858809884064
+ 190.162934083806 34.4393975638274 -531.034717828054
+ dyn_ssbond_ene -6.26042659661812
+ -437.798057254733 269.050272986807 232.063498842124
+ 224.392932003487 -143.005284868396 -1299.72361275221
+ -132.525858649078 447.502426610477 51.3191835685761
+ 191.408022970210 34.6678857387424 -534.506848811996
+ dyn_ssbond_ene -6.26042659661812
+ -440.643419547591 270.796975361992 233.570336250501
+ 225.850640290268 -143.932902679149 -1308.16467922128
+ -133.388228010548 450.408028968165 51.6524845519039
+ 192.653112180764 34.8963746341595 -537.978979269991
+ dyn_ssbond_ene -6.26042659661812
+ -443.488777887049 272.543679342240 235.077175417939
+ 227.308347874188 -144.860521782152 -1316.60574654790
+ -134.250596769216 453.313632533658 51.9857863678730
+ 193.898200919277 35.1248626428101 -541.451110402880
+ dyn_ssbond_ene -6.26042659661812
+ -446.334138342855 274.290381476865 236.584015443949
+ 228.766055879551 -145.788140080627 -1325.04681341596
+ -135.112965858496 456.219235227522 52.3190881153888
+ 195.143289971930 35.3533512520843 -544.923241213840
+ dyn_ssbond_ene -6.26042659661812
+ 12 2.68737E+00-5.10665E-01-2.69936E+00-8.27678E-03-6.12278E-01-5.53990E-01
+ 2.68737E+00-5.10665E-01-2.69936E+00-8.27678E-03-6.12278E-01-5.53990E-01
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ -449.179582049693 276.037097340483 238.090907587114
+ 230.223835606475 -146.715767856132 -1333.48797282754
+ -135.975392044461 459.124865351748 52.6524294537897
+ 196.388435315110 35.5818184041127 -548.395425974494
+ dyn_ssbond_ene -6.26041801871644
+ -452.024853194222 277.783788175744 239.597694767768
+ 231.681465259143 -147.643377433006 -1341.92894682560
+ -136.837700963867 462.030441866250 52.9856915930273
+ 197.633473999851 35.8103461206028 -551.867504825665
+ dyn_ssbond_ene -6.26043517394717
+ -454.870179954811 279.530462721216 241.104514744232
+ 233.139207979397 -148.570893868851 -1350.37018885597
+ -137.700045635408 464.936016027022 53.3189704350215
+ 198.878535674090 36.0388777636013 -555.339691172214
+ dyn_ssbond_ene -6.26043149618748
+ -457.715574825141 281.277193629104 242.611374075981
+ 234.596861509198 -149.498620264279 -1358.81108248248
+ -138.562441174050 467.841647575270 53.6522952995797
+ 200.123663912237 36.2673640968332 -558.811771809723
+ dyn_ssbond_ene -6.26042169676286
+ -460.560890336228 283.023888557855 244.118133802035
+ 236.054430281445 -150.426384217049 -1367.25170417905
+ -139.424770921162 470.747227849630 53.9855423161469
+ 201.368680784163 36.4957357675238 -562.283703544257
+ dyn_ssbond_ene -6.26044222330896
+ -463.406294328961 284.770600121014 245.625052379457
+ 237.512307681121 -151.353850109820 -1375.69321709638
+ -140.287179487486 473.652854062119 54.3188983727461
+ 202.613821703154 36.7242743803012 -565.756023930777
+ dyn_ssbond_ene -6.26041096938020
+ -466.251647089729 286.517292102321 247.131904226429
+ 238.970011365320 -152.281469425202 -1384.13428175202
+ -141.149545679318 476.558450885594 54.6522015717204
+ 203.858912714498 36.9527702609266 -569.228156773871
+ dyn_ssbond_ene -6.26042659661812
+ -469.097013524293 288.264005934309 248.638732218700
+ 240.427714888027 -153.209088619800 -1392.57534928471
+ -142.011917249831 479.464060263742 54.9855023691477
+ 205.104003689029 37.1812676497208 -572.700288471425
+ dyn_ssbond_ene -6.26042659661812
+ -471.942373949634 290.010716479097 250.145563729578
+ 241.885427236279 -154.136706339027 -1401.01641554768
+ -142.874286858240 482.369667083466 55.3188033134829
+ 206.349090663203 37.4097471640073 -576.172418364638
+ dyn_ssbond_ene -6.26042659661812
+ -474.787732319382 291.757412049004 251.652411412330
+ 243.343148755574 -155.064319971655 -1409.45748142274
+ -143.736655097718 485.275266522981 55.6521059326457
+ 207.594170769683 37.6382070702175 -579.644545514545
+ dyn_ssbond_ene -6.26042659661812
+ -477.633089454777 293.504112485387 253.159256373479
+ 244.800843107518 -155.991943252439 -1417.89854934335
+ -144.599023558242 488.180868770438 55.9854089430054
+ 208.839268611966 37.8667240671624 -583.116679955419
+ dyn_ssbond_ene -6.26042659661812
+ -480.478451114644 295.250818163615 254.666090606015
+ 246.258548461039 -156.919561272365 -1426.33960868192
+ -145.461392945645 491.086472782200 56.3187094961476
+ 210.084358888396 38.0952164992869 -586.588811131962
+ dyn_ssbond_ene -6.26042659661812
+ 13 1.92060E+00 4.82286E-01-3.31603E+00 1.12496E+00-6.83366E-01-2.69600E-01
+ 1.92060E+00 4.82286E-01-3.31603E+00 1.12496E+00-6.83366E-01-2.69600E-01
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ -483.323810512278 296.997521221053 256.172930202734
+ 247.716258978119 -157.847180166211 -1434.78068313903
+ -146.323761869620 493.992075911879 56.6520112778888
+ 211.329446561059 38.3237009713904 -590.060941546334
+ dyn_ssbond_ene -6.26042659661812
+ -486.169165965684 298.744224863368 257.679769929618
+ 249.173958321443 -158.774781707118 -1443.22174893692
+ -147.186128051004 496.897679421505 56.9853129739650
+ 212.574495021805 38.5521504969973 -593.533095715962
+ dyn_ssbond_ene -6.26042659661812
+ -489.014529307590 300.490927335924 259.186609396169
+ 250.631674849100 -159.702417080381 -1451.66281693471
+ -148.048499717599 499.803282171232 57.3186148413722
+ 213.819624511476 38.7806778769473 -597.005203136276
+ dyn_ssbond_ene -6.26042659661812
+ -491.859887596972 302.237630317165 260.693449237920
+ 252.089374275871 -160.630020145563 -1460.10388290123
+ -148.910868261622 502.708885130809 57.6519166808578
+ 215.064674559592 39.0091284133927 -600.477356643167
+ dyn_ssbond_ene -6.26042659661812
+ -494.705248102856 303.984333450801 262.200288589605
+ 253.547090719877 -161.557653995273 -1468.54495073064
+ -149.773237565546 505.614488430591 57.9852184048546
+ 216.309802462051 39.2376547824047 -603.949464726222
+ dyn_ssbond_ene -6.26042659661812
+ -497.550607100642 305.731036809785 263.707127540533
+ 255.004793465867 -162.485263037512 -1476.98601674787
+ -150.635606575184 508.520091618014 58.3185197536858
+ 217.554868062136 39.4661205227246 -607.421609638759
+ dyn_ssbond_ene -6.26042659661812
+ -500.396047336354 307.477739715221 265.214049284379
+ 256.462673850618 -163.412797315686 -1485.42749657931
+ -151.498039010768 511.425715882009 58.6518726272729
+ 218.800052273572 39.6946600514538 -610.893891530657
+ dyn_ssbond_ene -6.26041646617071
+ -503.241326297156 309.224442622033 266.720807380750
+ 257.920221858548 -164.340518242168 -1493.86815066904
+ -152.360344338114 514.331297819120 58.9851237503683
+ 220.045071557586 39.9231026062963 -614.365847678555
+ dyn_ssbond_ene -6.26043672619241
+ -506.086640988202 310.971096089015 268.227659693269
+ 259.378016061848 -165.267930588388 -1502.30961146940
+ -153.222693447291 517.236860680915 59.3184084887444
+ 221.290149200252 40.1517103328966 -617.838139619223
+ dyn_ssbond_ene -6.26043578612213
+ -508.932045092739 312.717848736177 269.734486573716
+ 260.835621525754 -166.195747013700 -1510.75028358795
+ -154.085082185448 520.142504078011 59.6517273133456
+ 222.535230138388 40.3800754545484 -621.310127273244
+ dyn_ssbond_ene -6.26041740620031
+ -511.777351983444 314.464535488315 271.241206795573
+ 262.292926329624 -167.123757815643 -1519.19024389954
+ -154.947403305579 523.048074600935 59.9849377642592
+ 223.780243830532 40.6084107989119 -624.781805765093
+ dyn_ssbond_ene -6.26046456179588
+ -514.622763888390 316.211254849433 272.748165769543
+ 263.751047111980 -168.050981453691 -1527.63241614492
+ -155.809820033225 525.953710336620 60.3183308778669
+ 225.025424608984 40.8370716069661 -628.254383474140
+ dyn_ssbond_ene -6.26038862955286
+ 14 6.75513E-01 2.53797E-01 1.56100E-01 1.45771E+00-9.27618E-01-8.44107E+00
+ 6.75513E-01 2.53797E-01 1.56100E-01 1.45771E+00-9.27618E-01-8.44107E+00
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ -517.468123286024 317.957957906871 274.255005366261
+ 265.208754269602 -168.978601585247 -1536.07348607141
+ -156.672188957200 528.859313466299 60.6516326596082
+ 226.270514267736 41.0655624312407 -631.726511146818
+ dyn_ssbond_ene -6.26042659661812
+ -520.313482467064 319.704661124197 275.761844946944
+ 266.666462490941 -169.906219531492 -1544.51455288191
+ -157.534557358043 531.764916880549 60.9849343454152
+ 227.515603515508 41.2940513748404 -635.198641853816
+ dyn_ssbond_ene -6.26042659661812
+ -523.158842081294 321.451364021746 277.268684559699
+ 268.124170140291 -170.833838499026 -1552.95561986711
+ -158.396926805153 534.670519725653 61.3182362230917
+ 228.760692216793 41.5225393352893 -638.670772737709
+ dyn_ssbond_ene -6.26042659661812
+ -526.004201176866 323.198067160163 278.775524113067
+ 269.581878319059 -171.761456757764 -1561.39668668900
+ -159.259295444555 537.576122923534 61.6515379765931
+ 230.005781682896 41.7510283735526 -642.142903421481
+ dyn_ssbond_ene -6.26042659661812
+ -528.849560876565 324.944770136623 280.282363753136
+ 271.039586010980 -172.689075412800 -1569.83775366281
+ -160.121664653103 540.481725985010 61.9848397865742
+ 231.250870165847 41.9795162393362 -645.615034328600
+ dyn_ssbond_ene -6.26042659661812
+ -531.694920233879 326.691473198488 281.789203280188
+ 272.497294036753 -173.616693737509 -1578.27882062651
+ -160.984033673013 543.387329086449 62.3181414917503
+ 232.495959228824 42.2080048030364 -649.087165248642
+ dyn_ssbond_ene -6.26042659661812
+ -534.540279671833 328.438176251499 283.296042946574
+ 273.955001881670 -174.544312326574 -1586.71988745850
+ -161.846402501052 546.292932244368 62.6514433500564
+ 233.741048114906 42.4364931433886 -652.559295919490
+ dyn_ssbond_ene -6.26042659661812
+ -537.385635193856 330.184879755167 284.802882624465
+ 275.412698821269 -175.471910646180 -1595.16095377314
+ -162.708769257043 549.198535429771 62.9847450913101
+ 234.986086296885 42.6649322742528 -656.031456105652
+ dyn_ssbond_ene -6.26042659661812
+ -540.230998467148 331.931582366370 286.309722140012
+ 276.870417752841 -176.399549241189 -1603.60202125419
+ -163.571140349022 552.104138503726 63.3180469135412
+ 236.231226066394 42.8934700500308 -659.503557508805
+ dyn_ssbond_ene -6.26042659661812
+ -543.076358028259 333.678285710271 287.816561266443
+ 278.328127821564 -177.327170734857 -1612.04308812119
+ -164.433509063916 555.009741845439 63.6513485490559
+ 237.476325042324 43.1219691763332 -662.975682418667
+ dyn_ssbond_ene -6.26042659661812
+ -545.921717262316 335.424988481260 289.323401333448
+ 279.785833623310 -178.254786154797 -1620.48415504988
+ -165.295878196917 557.915344763082 63.9846504770241
+ 238.721404014749 43.3504469534004 -666.447819100073
+ dyn_ssbond_ene -6.26042659661812
+ -548.767076388587 337.171691092874 290.830241877406
+ 281.243541291203 -179.182405355411 -1628.92521618617
+ -166.158246799653 560.820947763697 64.3179526404169
+ 239.966495726901 43.5789381860958 -669.919947648708
+ dyn_ssbond_ene -6.26042659661812
+ 15 4.21583E-01 3.73695E-01 1.66207E-02 1.50333E-01 6.47743E-01 9.00175E-02
+ 4.21583E-01 3.73695E-01 1.66207E-02 1.50333E-01 6.47743E-01 9.00175E-02
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ -551.612436057477 338.918394596149 292.337080526884
+ 282.701249493751 -180.110023068289 -1637.36628884555
+ -167.020616044806 563.726551022442 64.6512540404999
+ 241.211581962917 43.8074238565962 -673.392080691483
+ dyn_ssbond_ene -6.26042659661812
+ -554.457795446138 340.665097660728 293.843920121247
+ 284.158957449784 -181.037641497213 -1645.80735574458
+ -167.882984948216 566.632154164279 64.9845558162988
+ 242.456670961594 44.0359123421867 -676.864211486971
+ dyn_ssbond_ene -6.26042659661812
+ -557.303154852746 342.411800711026 295.350759720321
+ 285.616665364441 -181.965259982063 -1654.24842264124
+ -168.745353892755 569.537757281800 65.3178576039825
+ 243.701759911975 44.2644007606474 -680.336342282373
+ dyn_ssbond_ene -6.26042659661812
+ -560.148514236169 344.158503772890 296.857599312781
+ 287.074373313629 -182.892878438122 -1662.68948953911
+ -169.607722804571 572.443360414453 65.6511593831470
+ 244.946848920069 44.4928892432896 -683.808473078542
+ dyn_ssbond_ene -6.26042659661812
+ -562.993873648015 345.905206825903 298.364438913759
+ 288.532081235132 -183.820496895837 -1671.13055643694
+ -170.470091740705 575.348963541157 65.9844611674650
+ 246.191937861033 44.7213776646986 -687.280603873264
+ dyn_ssbond_ene -6.26042659661812
+ -565.839233044739 347.651909883011 299.871278507447
+ 289.989789171647 -184.748115350790 -1679.57162334009
+ -171.332460670622 578.254566668259 66.3177629469543
+ 247.437026835519 44.9498661160007 -690.752734676738
+ dyn_ssbond_ene -6.26042659661812
+ -568.684592443283 349.398612940779 301.378118107196
+ 291.447497105822 -185.675733809612 -1688.01269023264
+ -172.194829588654 581.160169800514 66.6510647309475
+ 248.682115810091 45.1783545687500 -694.224865464154
+ dyn_ssbond_ene -6.26042659661812
+ -571.529952030780 351.145315975188 302.884957862348
+ 292.905204978438 -186.603352209195 -1696.45375703093
+ -173.057198238764 584.065773134781 66.9843664775676
+ 249.927204518506 45.4068427454838 -697.696996238070
+ dyn_ssbond_ene -6.26042659661812
+ -574.375311238554 352.892019055654 304.391797300633
+ 294.362912976505 -187.530970723400 -1704.89482402834
+ -173.919567436613 586.971376059865 67.3176682944325
+ 251.172293759147 45.6353314727946 -701.169127055046
+ dyn_ssbond_ene -6.26042659661812
+ -577.220670523860 354.638722189661 305.898636785659
+ 295.820621075438 -188.458589024439 -1713.33589088854
+ -174.781936164370 589.876979241424 67.6509700522312
+ 252.417383006431 45.8638202391838 -704.641257838153
+ dyn_ssbond_ene -6.26042659661812
+ -580.066030033818 356.385425170530 307.405476494072
+ 297.278328847197 -189.386207637174 -1721.77695782404
+ -175.644305284561 592.782582319223 67.9842718579146
+ 253.662471708209 46.0923083768512 -708.113388645935
+ dyn_ssbond_ene -6.26042659661812
+ -582.911389227717 358.132128137219 308.912316274900
+ 298.736036836590 -190.313826105015 -1730.21802469345
+ -176.506674257686 595.688185415314 68.3175735914160
+ 254.907560892697 46.3207970656059 -711.585519377575
+ dyn_ssbond_ene -6.26042659661812
+ 16-1.22808E+00-3.30471E-01 3.36544E-01 2.17272E+00 7.06493E-01-4.08773E-02
+ -1.22808E+00-3.30471E-01 3.36544E-01 2.17272E+00 7.06493E-01-4.08773E-02
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ -585.756748829086 359.878831285408 310.419155687508
+ 300.193744717888 -191.241444550947 -1738.65909161973
+ -177.369043132507 598.593788578582 68.6508754213956
+ 256.152649657271 46.5492852809069 -715.057650236829
+ dyn_ssbond_ene -6.26042659661812
+ -588.602108224167 361.625534344694 311.925995282757
+ 301.651452657996 -192.169063001148 -1747.10015851985
+ -178.231412052977 601.499391710638 68.9841772011504
+ 257.397738636644 46.7777737397282 -718.529781034586
+ dyn_ssbond_ene -6.26042659661812
+ -591.447467624355 363.372237400285 313.432834880945
+ 303.109160588579 -193.096681464721 -1755.54122541543
+ -179.093780980457 604.404994837939 69.3174789848781
+ 258.642827606329 47.0062621849583 -722.001911827719
+ dyn_ssbond_ene -6.26042659661812
+ -594.292827018597 365.118940458943 314.939674476124
+ 304.566868527077 -194.024299920612 -1763.98229231402
+ -179.956149902053 607.310597968290 69.6507807655945
+ 259.887916587654 47.2347506429516 -725.474042625818
+ dyn_ssbond_ene -6.26042659661812
+ -597.138186419624 366.865643515162 316.446514074382
+ 306.024576459269 -194.951918378495 -1772.42335921113
+ -180.818518828406 610.216201097296 69.9840825483606
+ 261.133005555388 47.4632390890096 -728.946173418609
+ dyn_ssbond_ene -6.26042659661812
+ -599.983545818170 368.612346572077 317.953353670816
+ 307.482284393495 -195.879536836183 -1780.86442610983
+ -181.680887754367 613.121804225950 70.3173843302170
+ 262.378094527604 47.6917275383818 -732.418304215035
+ dyn_ssbond_ene -6.26042659661812
+ -602.828905214892 370.359049630039 319.460193267820
+ 308.939992329960 -196.807155292269 -1789.30549300683
+ -182.543256676355 616.027407356653 70.6506861118431
+ 263.623183504446 47.9202159930610 -735.890435009499
+ dyn_ssbond_ene -6.26042659661812
+ -605.674264607456 372.105752691963 320.967032862580
+ 310.397700279623 -197.734773731904 -1797.74655991462
+ -183.405625589870 618.933010493079 70.9839878900936
+ 264.868272493724 48.1487044658627 -739.362565805256
+ dyn_ssbond_ene -6.26042659661812
+ -608.519624010161 373.852455744915 322.473872461257
+ 311.855408200650 -198.662392206044 -1806.18762680253
+ -184.267994524304 621.838613616011 71.3172896753256
+ 266.113361453504 48.3771928971125 -742.834696600390
+ dyn_ssbond_ene -6.26042659661812
+ -611.364983413324 375.599158794393 323.980712067355
+ 313.313116126813 -199.590010681188 -1814.62869369734
+ -185.130363463666 624.744216737729 71.6505914615419
+ 267.358450423445 48.6056813373476 -746.306827394556
+ dyn_ssbond_ene -6.26042659661812
+ -614.210342805431 377.345861859792 325.487551654694
+ 314.770824071341 -200.517629119817 -1823.06976059823
+ -185.992732372253 627.649819875368 71.9838932388081
+ 268.603539402562 48.8341698011636 -749.778958191280
+ dyn_ssbond_ene -6.26042659661812
+ -617.055702205029 379.092564914301 326.994391261146
+ 316.228532004226 -201.445247566336 -1831.51082744764
+ -186.855101284880 630.555423011333 72.3171950197289
+ 269.848628381285 49.0626582606299 -753.251088982117
+ dyn_ssbond_ene -6.26042659661812
+ 17 3.07949E-02-1.83191E-01 6.10671E-01-8.89821E-01 1.20160E+00-1.16578E+00
+ 3.07949E-02-1.83191E-01 6.10671E-01-8.89821E-01 1.20160E+00-1.16578E+00
+ 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
+
+ -619.901061600699 380.839267974668 328.501230848132
+ 317.686239942033 -202.372866033590 -1839.95189439393
+ -187.717470220202 633.461026134725 72.6504968022903
+ 271.093717351621 49.2911467052158 -756.723219782170
+ dyn_ssbond_ene -6.26042659661812
+ -622.746420998334 382.585971032107 330.008070444850
+ 319.143947877378 -203.300484490478 -1848.39296129177
+ -188.579839144177 636.366629264404 72.9837985840316
+ 272.338806326150 49.5196351572415 -760.195350577616
+ dyn_ssbond_ene -6.26042659661812
+ -625.591780395968 384.332674089545 331.514910041569
+ 320.601655812723 -204.228102947365 -1856.83402818962
+ -189.442208068152 639.272232394083 73.3171003657728
+ 273.583895300679 49.7481236092672 -763.667481373061
+ dyn_ssbond_ene -6.26042659661812
+ -628.437139793603 386.079377146984 333.021749638288
+ 322.059363748069 -205.155721404252 -1865.27509508747
+ -190.304576992126 642.177835523761 73.6504021475141
+ 274.828984275208 49.9766120612929 -767.139612168506
+ dyn_ssbond_ene -6.26042659661812
+ -631.282499191237 387.826080204422 334.528589235006
+ 323.517071683414 -206.083339861139 -1873.71616198532
+ -191.166945916101 645.083438653440 73.9837039292553
+ 276.074073249738 50.2051005133186 -770.611742963951
+ dyn_ssbond_ene -6.26042659661812
+ -634.127858588871 389.572783261860 336.035428831725
+ 324.974779618759 -207.010958318026 -1882.15722888317
+ -192.029314840075 647.989041783119 74.3170057109966
+ 277.319162224267 50.4335889653442 -774.083873759396
+ dyn_ssbond_ene -6.26042659661812
+ -636.973217986506 391.319486319299 337.542268428444
+ 326.432487554104 -207.938576774913 -1890.59829578102
+ -192.891683764050 650.894644912797 74.6503074927378
+ 278.564251198796 50.6620774173699 -777.556004554842
+ dyn_ssbond_ene -6.26042659661812
+ -639.818577381587 393.066189378584 339.049108023693
+ 327.890195494212 -208.866195225114 -1899.03936268113
+ -193.754052684520 653.800248044854 74.9836092724926
+ 279.809340178169 50.8905658761912 -781.028135352599
+ dyn_ssbond_ene -6.26042659661812
+ -642.663936781775 394.812892434175 340.555947621881
+ 329.347903424795 -209.793813688688 -1907.48042957672
+ -194.616421611999 656.705851172154 75.3169110562204
+ 281.054429147854 51.1190543214213 -784.500266145732
+ dyn_ssbond_ene -6.26042659661812
+ -645.509296176016 396.559595492833 342.062787217060
+ 330.805611363293 -210.721432144578 -1915.92149647531
+ -195.478790533596 659.611454302505 75.6502128369368
+ 282.299518129179 51.3475427794146 -787.972396943831
+ dyn_ssbond_ene -6.26042659661812
+ -648.354655577043 398.306298549052 343.569626815318
+ 332.263319295485 -211.649050602462 -1924.36256337242
+ -196.341159459948 662.517057431512 75.9835146197029
+ 283.544607096912 51.5760312254726 -791.444527736622
+ dyn_ssbond_ene -6.26042659661812
+ -651.200014975589 400.053001605967 345.076466411753
+ 333.721027229711 -212.576669060149 -1932.80363027112
+ -197.203528385909 665.422660560166 76.3168164015593
+ 284.789696069129 51.8045196748448 -794.916658533048
+ dyn_ssbond_ene -6.26042659661812
+ 18 0.00000E+00 0.00000E+00 0.00000E+00 3.07949E-02-1.83191E-01 6.10671E-01
+ 0.00000E+00 0.00000E+00 0.00000E+00 3.07949E-02-1.83191E-01 6.10671E-01
+ NaN NaN NaN 1.00000E+00 1.00000E+00 1.00000E+00
+
+CG processor 0 is finishing work.
+ Total wall clock time 4.687500000000000E-002 sec
projects / unres.git / blobdiff