-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : ala10x2_gab-ber.inp Output file : ala10x2_gab-ber.out_GB000 Sidechain potential file : /users/adam/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k SCp potential file : /users/adam/unres/PARAM/scp.parm Electrostatic potential file : /users/adam/unres/PARAM/electr_631Gdp.parm Cumulant coefficient file : /users/adam/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 Torsional parameter file : /users/adam/unres/PARAM/torsion_631Gdp.parm Double torsional parameter file : /users/adam/unres/PARAM/torsion_double_631Gdp.parm SCCOR parameter file : /users/adam/unres/PARAM/rotcorr_AM1.parm Bond & inertia constant file : /users/adam/unres/PARAM/bond.parm Bending parameter file : /users/adam/unres/PARAM/thetaml.5parm Rotamer parameter file : /users/adam/unres/PARAM/scgauss.parm Threading database : /users/adam/unres/PARAM/patterns.cart -------------------------------------------------------------------------------- ******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** ### LAST MODIFIED 4/25/08 7:29PM by adam ++++ Compile info ++++ Version 2.3 build 3385 compiled Mon Feb 20 13:36:59 2012 compiled by aks255@matrix.chem.cornell.edu OS name: Linux OS release: 2.6.34.8-68.fc13.x86_64 OS version: #1 SMP Thu Feb 17 15:03:58 UTC 2011 flags: CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \\ -DPGI -DSPLITELE -DISNAN -DAMD64 \\ -DPROCOR -DLANG0 \\ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC INSTALL_DIR = /users/software/mpich-1.2.7p1_int... FC= ifort OPT = -O3 -ip -w CFLAGS = -DSGI -c FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... BIN = ../bin/unres_Tc_procor_oldparm_em64-D-sym... LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/l... ARCH = LINUX PP = /lib/cpp -P object = unres.o arcos.o cartprint.o chainbuild... ++++ 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= -3059743 ran_num 0.781354584299726 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 960.0 RESCALE_MODE 1 DISTCHAINMAX 5.00000000000000 Library routine used to diagonalize matrices. =========================== Parameters of the MD run =========================== The units are: positions: angstrom, time: 48.9 fs velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 energy: kcal/mol, temperature: K Number of time steps: 100000 Initial time step of numerical integration: 0.10000 natural units 4.89000 fs Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 Maximum velocity threshold to reduce velocities: 20.00000 Frequency of property output: 10 Frequency of coordinate output: 100 Berendsen bath calculation Temperature: 298.00000 Coupling constant (tau): 1.00000 Momenta will be reset at zero every 1000 steps Velocities will be reset at random every 1000 steps ============================== End of MD run setup ============================= Energy-term weights (unscaled): WSCC= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.715340 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.985990 (torsional) WTORD= 1.570690 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160360 (multi-body 3-rd order) WCORR4= 0.428870 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlation) WTURN3= 1.687220 (turns, 3rd order) WTURN4= 0.662300 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) Hydrogen-bonding correlation between contact pairs of peptide groups Scaling factor of 1,4 SC-p interactions: 0.400 General scaling factor of SC-p interactions: 1.000 Energy-term weights (scaled): WSCC= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.717333 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.991522 (torsional) WTORD= 1.574322 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160731 (multi-body 3-rd order) WCORR4= 0.429487 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlatkion) WTURN3= 1.691122 (turns, 3rd order) WTURN4= 0.663253 (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 ITEL 1 21 0 2 9 1 3 9 1 4 9 1 5 9 1 6 9 1 7 9 1 8 9 1 9 9 1 10 9 1 11 9 0 12 21 0 13 9 1 14 9 1 15 9 1 16 9 1 17 9 1 18 9 1 19 9 1 20 9 1 21 9 1 22 9 0 ns= 0 iss: Boundaries in phi angle sampling: D 1 -180.0 180.0 ALA 2 -180.0 180.0 ALA 3 -180.0 180.0 ALA 4 -180.0 180.0 ALA 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 D 12 -180.0 180.0 ALA 13 -180.0 180.0 ALA 14 -180.0 180.0 ALA 15 -180.0 180.0 ALA 16 -180.0 180.0 ALA 17 -180.0 180.0 ALA 18 -180.0 180.0 ALA 19 -180.0 180.0 ALA 20 -180.0 180.0 ALA 21 -180.0 180.0 ALA 22 -180.0 180.0 D 23 -180.0 180.0 NZ_START= 2 NZ_END= 22 IZ_SC= 0 Initial geometry will be read in. Geometry of the virtual chain. Res d Theta Phi Dsc Alpha Omega D 1 0.000 0.000 0.000 0.000 0.000 0.000 ALA 2 3.800 0.000 0.000 0.743 102.356 -82.317 ALA 3 3.800 104.929 0.000 0.743 120.092 -56.685 ALA 4 3.800 87.695 -100.430 0.743 152.364 85.090 ALA 5 3.800 81.904 72.426 0.743 134.976 -88.666 ALA 6 3.800 82.466 66.026 0.743 122.343 -140.945 ALA 7 3.800 84.466 51.434 0.743 152.178 38.024 ALA 8 3.800 83.945 53.508 0.743 159.052 179.471 ALA 9 3.800 85.396 60.569 0.743 100.558 -73.090 ALA 10 3.800 91.449 44.177 0.743 139.961 -144.797 ALA 11 3.800 94.602 67.604 0.743 120.000 -120.000 D 12 3.800 101.862 -72.814 0.000 120.000********** ALA 13 3.800 119.363 -61.916 0.743 117.453 -133.163 ALA 14 3.800 94.363 -75.894 0.743 137.025 -106.659 ALA 15 3.800 96.264 67.358 0.743 146.290 -130.305 ALA 16 3.800 138.119 129.701 0.743 120.000 -120.000 ALA 17 3.800 96.299 -95.571 0.743 93.901 -102.747 ALA 18 3.800 129.702 63.972 0.743 101.025 -111.641 ALA 19 3.800 109.445 -74.504 0.743 113.043 -122.044 ALA 20 3.800 106.349 -122.306 0.743 93.778 -102.374 ALA 21 3.800 106.042 -134.605 0.743 153.835 -143.303 ALA 22 3.800 108.718 92.113 0.743 150.000 -110.000 D 23 3.800 110.000 60.000 0.000 0.000 0.000 ******************************************************************************** Processor 0: end reading molecular data. ******************************************************************************** Mesoscopic molecular dynamics (MD) calculation. ******************************************************************************** Calling chainbuild ====================MD calculation start==================== Initial velocities randomly generated Initial velocities 0 0.24278 0.10233 -0.00955 0.00000 0.00000 0.00000 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 -0.43501 -0.24327 0.27046 -0.27107 0.01038 -0.07874 3 0.14928 -0.06893 -0.25101 0.19370 -0.08199 -0.26211 4 0.16552 0.48441 -0.43104 0.15510 0.28056 0.01485 5 -0.22275 -0.43005 0.47533 -0.21617 -0.44028 0.40944 6 0.02681 0.29247 -0.14241 0.16341 0.41428 -0.00802 7 -0.01301 -0.12580 0.03939 0.07932 -0.14312 0.04057 8 -0.02001 0.01193 0.07837 -0.04201 -0.32932 0.02889 9 0.29087 -0.23749 -0.04467 0.05248 -0.00205 -0.15725 10 -0.25992 0.20232 -0.18286 -0.00732 0.14605 0.05413 11 0.19229 -0.00170 0.15256 -0.15172 0.26923 0.08458 12 -0.22908 0.10840 0.03366 0.00000 0.00000 0.00000 13 0.13362 -0.17169 0.05937 -0.00850 -0.18548 -0.02768 14 0.12895 0.12192 -0.11321 -0.09889 0.19942 0.05533 15 -0.33372 -0.04797 0.35582 -0.16145 0.11971 -0.07809 16 0.03950 -0.04116 -0.37799 0.10132 -0.02038 -0.30442 17 0.18359 0.00878 0.34776 0.11953 -0.06983 0.06904 18 0.00084 0.14304 -0.37732 -0.15183 0.01224 -0.23610 19 -0.09192 -0.11210 0.02168 -0.25717 -0.20838 0.03757 20 -0.01673 0.10352 0.13424 -0.00673 0.01800 0.18493 21 -0.09524 0.02934 -0.03738 -0.07727 0.00418 -0.19083 22 0.00000 0.00000 0.00000 0.06487 -0.23362 0.00063 23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Calling the zero-angular momentum subroutine vcm right after adjustment: -4.687781947748726E-018 -1.000060148853061E-017 -2.668129225260316E-017 alpha-carbon coordinates centroid coordinates X Y Z X Y Z D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ALA( 2) 3.80000 0.00000 0.00000 3.97382 0.06696 0.71927 ALA( 3) 4.77894 -3.67174 0.00000 5.42107 -4.03173 -0.10063 ALA( 4) 5.40376 -3.34701 3.73419 5.88005 -3.66480 4.20770 ALA( 5) 1.60715 -3.20688 3.81267 1.21445 -2.70461 3.43115 ALA( 6) 1.94839 -6.79081 2.59652 1.85769 -6.53003 1.90672 ALA( 7) 4.28674 -7.18710 5.56554 4.79532 -7.53927 5.97708 ALA( 8) 1.35234 -5.80840 7.54758 1.47103 -5.17274 7.91351 ALA( 9) -0.53224 -8.86183 6.29662 -0.36841 -8.97743 5.58118 ALA( 10) 2.43549 -11.11658 7.03737 2.76906 -11.06128 6.37577 ALA( 11) 2.18504 -10.72111 10.80843 2.53435 -11.37249 10.88417 D ( 12) 3.43786 -7.16826 11.30614 3.43786 -7.16826 11.30614 ALA( 13) 6.99461 -6.28836 10.29851 6.67821 -5.64121 10.11649 ALA( 14) 8.57536 -7.97729 13.31326 8.40740 -7.60241 13.93237 ALA( 15) 7.65918 -11.53050 12.32568 7.09410 -11.24628 11.93587 ALA( 16) 9.38152 -14.89751 11.95581 8.83263 -15.22880 12.33132 ALA( 17) 10.03694 -14.62275 8.22286 9.38181 -14.27447 8.26231 ALA( 18) 12.21420 -12.16088 6.31531 12.01555 -12.62188 5.76752 ALA( 19) 10.48638 -8.77881 6.18806 11.04175 -8.60806 6.65115 ALA( 20) 10.10763 -7.90895 2.50840 9.39215 -7.84425 2.69799 ALA( 21) 11.17729 -4.27813 2.17220 10.62022 -3.90150 2.48822 ALA( 22) 14.88269 -4.17086 1.33644 15.29335 -4.14786 1.95521 D ( 23) 15.53128 -5.99782 -1.93182 15.53128 -5.99782 -1.93182 Geometry of the virtual chain. Res d Theta Phi Dsc Alpha Omega D 1 0.000 0.000 0.000 0.000 0.000 0.000 ALA 2 3.800 0.000 0.000 0.743 102.356 -82.317 ALA 3 3.800 104.929 0.000 0.743 120.092 -56.685 ALA 4 3.800 87.695 -100.430 0.743 152.364 85.090 ALA 5 3.800 81.904 72.426 0.743 134.976 -88.666 ALA 6 3.800 82.466 66.026 0.743 122.343 -140.945 ALA 7 3.800 84.466 51.434 0.743 152.178 38.024 ALA 8 3.800 83.945 53.508 0.743 159.052 179.471 ALA 9 3.800 85.396 60.569 0.743 100.558 -73.090 ALA 10 3.800 91.449 44.177 0.743 139.961 -144.797 ALA 11 3.800 94.602 67.604 0.743 120.000 -120.000 D 12 3.800 101.862 -72.814 0.000 180.000 180.000 ALA 13 3.800 119.363 -61.916 0.743 117.453 -133.163 ALA 14 3.800 94.363 -75.894 0.743 137.025 -106.659 ALA 15 3.800 96.264 67.358 0.743 146.290 -130.305 ALA 16 3.800 138.119 129.701 0.743 120.000 -120.000 ALA 17 3.800 96.299 -95.571 0.743 93.901 -102.747 ALA 18 3.800 129.702 63.972 0.743 101.025 -111.641 ALA 19 3.800 109.445 -74.504 0.743 113.043 -122.045 ALA 20 3.800 106.349 -122.306 0.743 93.777 -102.374 ALA 21 3.800 106.042 -134.605 0.743 153.835 -143.303 ALA 22 3.800 108.718 92.113 0.743 150.000 -110.000 D 23 3.800 110.000 60.000 0.000 180.000 180.000 Potential energy and its components Virtual-chain energies: EVDW= -3.760896E+01 WEIGHT= 1.352790D+00 (SC-SC) EVDW2= 4.453002E+01 WEIGHT= 1.593040D+00 (SC-p) EES= -9.970121E+01 WEIGHT= 7.173326D-01 (p-p) EVDWPP= 3.111807E+01 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 7.195274E-27 WEIGHT= 1.000000D+00 (stretching) EBE= -1.331728E+01 WEIGHT= 1.138730D+00 (bending) ESC= 2.267664E+02 WEIGHT= 1.625800D-01 (SC local) ETORS= 1.774785E+01 WEIGHT= 1.991522D+00 (torsional) ETORSD= 2.161436E+00 WEIGHT= 1.574322D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -6.984001E+01 WEIGHT= 4.294872D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= 2.943188E+00 WEIGHT= 1.607308D-01 (electrostatic-local) ETURN3= 1.920213E+01 WEIGHT= 1.691122D+00 (turns, 3rd order) ETURN4= -5.915623E+00 WEIGHT= 6.632532D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= 1.155877E+01 (total) Initial: Kinetic energy 3.08068E+01 Potential energy 1.15588E+01 Total energy 4.23656E+01 Maximum acceleration 9.15010E-01 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 20 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 7 ALA 11 15 ALA 7 D 12 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 11 ALA 14 21 D 12 ALA 14 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 15 ALA 17 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.1340426705179 VDW energy between peptide-group centers: -19.0390221559870 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.50818 2 ALA 3 ALA 5 -0.86069 3 ALA 3 ALA 6 -0.36483 4 ALA 4 ALA 6 -1.20409 5 ALA 4 ALA 7 -0.39105 6 ALA 5 ALA 7 -0.96449 7 ALA 6 ALA 8 -0.90943 8 ALA 7 ALA 9 -0.85265 9 ALA 7 ALA 10 -0.33213 10 ALA 8 ALA 10 -1.07670 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.50818 2 ALA 3 ALA 5 -0.86069 3 ALA 3 ALA 6 -0.36483 4 ALA 4 ALA 6 -1.20409 5 ALA 4 ALA 7 -0.39105 6 ALA 5 ALA 7 -0.96449 7 ALA 6 ALA 8 -0.90943 8 ALA 7 ALA 9 -0.85265 9 ALA 7 ALA 10 -0.33213 10 ALA 8 ALA 10 -1.07670 Helix 1 2 8 UNRES seq: helix 3 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 7 ALA 11 17 ALA 7 D 12 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 9 ALA 11 21 ALA 11 ALA 13 22 D 12 ALA 14 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 15 ALA 17 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.9740385299367 VDW energy between peptide-group centers: -16.5612686088433 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.10904 2 ALA 3 ALA 6 -0.57033 3 ALA 4 ALA 6 -1.39899 4 ALA 4 ALA 7 -0.75900 5 ALA 5 ALA 7 -1.40215 6 ALA 5 ALA 8 -0.75707 7 ALA 6 ALA 8 -1.41612 8 ALA 6 ALA 9 -0.67424 9 ALA 7 ALA 9 -1.36596 10 ALA 7 ALA 10 -0.44950 11 ALA 8 ALA 10 -1.41531 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.10904 2 ALA 3 ALA 6 -0.57033 3 ALA 4 ALA 6 -1.39899 4 ALA 4 ALA 7 -0.75900 5 ALA 5 ALA 7 -1.40215 6 ALA 5 ALA 8 -0.75707 7 ALA 6 ALA 8 -1.41612 8 ALA 6 ALA 9 -0.67424 9 ALA 7 ALA 9 -1.36596 10 ALA 7 ALA 10 -0.44950 11 ALA 8 ALA 10 -1.41531 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 7 ALA 11 17 ALA 7 D 12 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 9 ALA 11 21 ALA 10 D 12 22 ALA 11 ALA 13 23 D 12 ALA 14 24 ALA 13 ALA 15 25 ALA 14 ALA 16 26 ALA 15 ALA 17 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6784062402777 VDW energy between peptide-group centers: -17.7486700838144 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.79956 2 ALA 3 ALA 5 -1.32578 3 ALA 3 ALA 6 -0.70525 4 ALA 4 ALA 6 -1.62117 5 ALA 4 ALA 7 -0.92238 6 ALA 5 ALA 7 -1.37945 7 ALA 5 ALA 8 -0.57070 8 ALA 6 ALA 8 -0.98544 9 ALA 6 ALA 9 -0.38201 10 ALA 7 ALA 9 -0.91958 11 ALA 8 ALA 10 -0.53126 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.79956 2 ALA 3 ALA 5 -1.32578 3 ALA 3 ALA 6 -0.70525 4 ALA 4 ALA 6 -1.62117 5 ALA 4 ALA 7 -0.92238 6 ALA 5 ALA 7 -1.37945 7 ALA 5 ALA 8 -0.57070 8 ALA 6 ALA 8 -0.98544 9 ALA 6 ALA 9 -0.38201 10 ALA 7 ALA 9 -0.91958 11 ALA 8 ALA 10 -0.53126 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 7 D 12 15 ALA 8 ALA 10 16 ALA 10 D 12 17 ALA 11 ALA 13 18 D 12 ALA 14 19 ALA 13 ALA 15 20 ALA 13 ALA 16 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.1881762523547 VDW energy between peptide-group centers: -19.1384282202774 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.69333 2 ALA 3 ALA 5 -1.39154 3 ALA 3 ALA 6 -0.49854 4 ALA 4 ALA 6 -1.01708 5 ALA 4 ALA 7 -0.36810 6 ALA 5 ALA 7 -1.18131 7 ALA 5 ALA 8 -0.62306 8 ALA 6 ALA 8 -1.35139 9 ALA 6 ALA 9 -0.50867 10 ALA 7 ALA 9 -1.25400 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.69333 2 ALA 3 ALA 5 -1.39154 3 ALA 3 ALA 6 -0.49854 4 ALA 4 ALA 6 -1.01708 5 ALA 4 ALA 7 -0.36810 6 ALA 5 ALA 7 -1.18131 7 ALA 5 ALA 8 -0.62306 8 ALA 6 ALA 8 -1.35139 9 ALA 6 ALA 9 -0.50867 10 ALA 7 ALA 9 -1.25400 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 10 D 12 15 ALA 11 ALA 13 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 13 ALA 16 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7312435096315 VDW energy between peptide-group centers: -20.3499969604096 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.39892 2 ALA 3 ALA 6 -0.45998 3 ALA 4 ALA 6 -0.94926 4 ALA 4 ALA 7 -0.35655 5 ALA 5 ALA 7 -1.09769 6 ALA 5 ALA 8 -0.45088 7 ALA 6 ALA 8 -1.18733 8 ALA 6 ALA 9 -0.46763 9 ALA 7 ALA 9 -1.18439 10 ALA 19 ALA 21 -0.63599 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.39892 2 ALA 3 ALA 6 -0.45998 3 ALA 4 ALA 6 -0.94926 4 ALA 4 ALA 7 -0.35655 5 ALA 5 ALA 7 -1.09769 6 ALA 5 ALA 8 -0.45088 7 ALA 6 ALA 8 -1.18733 8 ALA 6 ALA 9 -0.46763 9 ALA 7 ALA 9 -1.18439 10 ALA 19 ALA 21 -0.63599 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 10 D 12 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 13 ALA 16 22 ALA 13 ALA 17 23 ALA 14 ALA 16 24 ALA 15 ALA 17 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.6664476139060 VDW energy between peptide-group centers: -19.0842241752885 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52250 2 ALA 3 ALA 5 -1.00499 3 ALA 3 ALA 6 -0.59823 4 ALA 4 ALA 6 -1.79120 5 ALA 4 ALA 7 -0.79736 6 ALA 5 ALA 7 -1.26522 7 ALA 5 ALA 8 -0.58991 8 ALA 6 ALA 8 -1.37857 9 ALA 6 ALA 9 -0.54781 10 ALA 7 ALA 9 -1.23479 11 ALA 14 ALA 16 -0.67868 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52250 2 ALA 3 ALA 5 -1.00499 3 ALA 3 ALA 6 -0.59823 4 ALA 4 ALA 6 -1.79120 5 ALA 4 ALA 7 -0.79736 6 ALA 5 ALA 7 -1.26522 7 ALA 5 ALA 8 -0.58991 8 ALA 6 ALA 8 -1.37857 9 ALA 6 ALA 9 -0.54781 10 ALA 7 ALA 9 -1.23479 11 ALA 14 ALA 16 -0.67868 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 3 ALA 20 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 10 D 12 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 13 ALA 16 23 ALA 13 ALA 17 24 ALA 14 ALA 16 25 ALA 15 ALA 17 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.8341006038568 VDW energy between peptide-group centers: -20.3409620544058 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.64017 2 ALA 3 ALA 5 -1.13269 3 ALA 3 ALA 6 -0.42145 4 ALA 4 ALA 6 -0.94392 5 ALA 4 ALA 7 -0.55671 6 ALA 5 ALA 7 -1.43491 7 ALA 5 ALA 8 -0.87943 8 ALA 6 ALA 8 -1.53782 9 ALA 6 ALA 9 -0.55994 10 ALA 7 ALA 9 -1.18544 11 ALA 8 ALA 10 -0.63187 12 ALA 13 ALA 16 -0.37770 13 ALA 14 ALA 16 -0.96686 14 ALA 19 ALA 21 -1.09027 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.64017 2 ALA 3 ALA 5 -1.13269 3 ALA 3 ALA 6 -0.42145 4 ALA 4 ALA 6 -0.94392 5 ALA 4 ALA 7 -0.55671 6 ALA 5 ALA 7 -1.43491 7 ALA 5 ALA 8 -0.87943 8 ALA 6 ALA 8 -1.53782 9 ALA 6 ALA 9 -0.55994 10 ALA 7 ALA 9 -1.18544 11 ALA 8 ALA 10 -0.63187 12 ALA 13 ALA 16 -0.37770 13 ALA 14 ALA 16 -0.96686 14 ALA 19 ALA 21 -1.09027 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 10 D 12 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 13 ALA 16 19 ALA 13 ALA 17 20 ALA 13 ALA 18 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.0468733832642 VDW energy between peptide-group centers: -18.9699994959001 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.86005 2 ALA 3 ALA 5 -1.44211 3 ALA 3 ALA 6 -0.37020 4 ALA 4 ALA 6 -1.08790 5 ALA 4 ALA 7 -0.53720 6 ALA 5 ALA 7 -1.56615 7 ALA 5 ALA 8 -0.65678 8 ALA 6 ALA 8 -1.05908 9 ALA 6 ALA 9 -0.38799 10 ALA 7 ALA 9 -1.20304 11 ALA 7 ALA 10 -0.51305 12 ALA 8 ALA 10 -1.23434 13 ALA 14 ALA 16 -0.52720 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.86005 2 ALA 3 ALA 5 -1.44211 3 ALA 3 ALA 6 -0.37020 4 ALA 4 ALA 6 -1.08790 5 ALA 4 ALA 7 -0.53720 6 ALA 5 ALA 7 -1.56615 7 ALA 5 ALA 8 -0.65678 8 ALA 6 ALA 8 -1.05908 9 ALA 6 ALA 9 -0.38799 10 ALA 7 ALA 9 -1.20304 11 ALA 7 ALA 10 -0.51305 12 ALA 8 ALA 10 -1.23434 13 ALA 14 ALA 16 -0.52720 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 10 D 12 17 ALA 11 ALA 13 18 D 12 ALA 14 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3849118140239 VDW energy between peptide-group centers: -18.5792087741789 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.17344 2 ALA 3 ALA 6 -0.58844 3 ALA 4 ALA 6 -1.39993 4 ALA 4 ALA 7 -0.65398 5 ALA 5 ALA 7 -1.33509 6 ALA 5 ALA 8 -0.49690 7 ALA 6 ALA 8 -1.03810 8 ALA 6 ALA 9 -0.41135 9 ALA 7 ALA 9 -1.21282 10 ALA 7 ALA 10 -0.31136 11 ALA 8 ALA 10 -0.87462 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.17344 2 ALA 3 ALA 6 -0.58844 3 ALA 4 ALA 6 -1.39993 4 ALA 4 ALA 7 -0.65398 5 ALA 5 ALA 7 -1.33509 6 ALA 5 ALA 8 -0.49690 7 ALA 6 ALA 8 -1.03810 8 ALA 6 ALA 9 -0.41135 9 ALA 7 ALA 9 -1.21282 10 ALA 7 ALA 10 -0.31136 11 ALA 8 ALA 10 -0.87462 Helix 1 3 10 UNRES seq: helix 4 11 Velocities reset to random values, time 92.79 Momenta zeroed out, time 92.79 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6470435343225 VDW energy between peptide-group centers: -16.7023286551822 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.26595 2 ALA 3 ALA 6 -0.68752 3 ALA 4 ALA 6 -1.23590 4 ALA 4 ALA 7 -0.85114 5 ALA 5 ALA 7 -1.70543 6 ALA 5 ALA 8 -0.61384 7 ALA 6 ALA 8 -1.08930 8 ALA 6 ALA 9 -0.60304 9 ALA 7 ALA 9 -1.41112 10 ALA 8 ALA 10 -0.50256 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.26595 2 ALA 3 ALA 6 -0.68752 3 ALA 4 ALA 6 -1.23590 4 ALA 4 ALA 7 -0.85114 5 ALA 5 ALA 7 -1.70543 6 ALA 5 ALA 8 -0.61384 7 ALA 6 ALA 8 -1.08930 8 ALA 6 ALA 9 -0.60304 9 ALA 7 ALA 9 -1.41112 10 ALA 8 ALA 10 -0.50256 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 10 D 12 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.7195707269975 VDW energy between peptide-group centers: -17.8465339212211 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.56118 2 ALA 3 ALA 5 -1.47059 3 ALA 3 ALA 6 -0.67174 4 ALA 4 ALA 6 -1.25557 5 ALA 4 ALA 7 -0.50685 6 ALA 5 ALA 7 -1.18413 7 ALA 5 ALA 8 -0.44814 8 ALA 6 ALA 8 -1.10247 9 ALA 6 ALA 9 -0.66946 10 ALA 7 ALA 9 -1.51438 11 ALA 7 ALA 10 -0.35367 12 ALA 8 ALA 10 -0.66789 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.56118 2 ALA 3 ALA 5 -1.47059 3 ALA 3 ALA 6 -0.67174 4 ALA 4 ALA 6 -1.25557 5 ALA 4 ALA 7 -0.50685 6 ALA 5 ALA 7 -1.18413 7 ALA 5 ALA 8 -0.44814 8 ALA 6 ALA 8 -1.10247 9 ALA 6 ALA 9 -0.66946 10 ALA 7 ALA 9 -1.51438 11 ALA 7 ALA 10 -0.35367 12 ALA 8 ALA 10 -0.66789 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 8 ALA 10 17 ALA 10 D 12 18 ALA 13 ALA 15 19 ALA 13 ALA 18 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.2966629542430 VDW energy between peptide-group centers: -17.1587764632980 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.58498 2 ALA 3 ALA 5 -1.60076 3 ALA 3 ALA 6 -0.52896 4 ALA 4 ALA 6 -1.05950 5 ALA 4 ALA 7 -0.47060 6 ALA 5 ALA 7 -1.37467 7 ALA 5 ALA 8 -0.78318 8 ALA 6 ALA 8 -1.48397 9 ALA 6 ALA 9 -0.65249 10 ALA 7 ALA 9 -1.14814 11 ALA 7 ALA 10 -0.35568 12 ALA 8 ALA 10 -0.85495 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.58498 2 ALA 3 ALA 5 -1.60076 3 ALA 3 ALA 6 -0.52896 4 ALA 4 ALA 6 -1.05950 5 ALA 4 ALA 7 -0.47060 6 ALA 5 ALA 7 -1.37467 7 ALA 5 ALA 8 -0.78318 8 ALA 6 ALA 8 -1.48397 9 ALA 6 ALA 9 -0.65249 10 ALA 7 ALA 9 -1.14814 11 ALA 7 ALA 10 -0.35568 12 ALA 8 ALA 10 -0.85495 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 11 ALA 13 21 ALA 14 ALA 16 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.9775003498340 VDW energy between peptide-group centers: -16.7044441373410 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.68941 2 ALA 3 ALA 5 -1.34120 3 ALA 3 ALA 6 -0.50962 4 ALA 4 ALA 6 -1.14221 5 ALA 4 ALA 7 -0.55487 6 ALA 5 ALA 7 -1.56930 7 ALA 5 ALA 8 -1.01830 8 ALA 6 ALA 8 -1.51128 9 ALA 6 ALA 9 -0.45155 10 ALA 7 ALA 9 -1.01425 11 ALA 7 ALA 10 -0.38164 12 ALA 8 ALA 10 -1.17040 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.68941 2 ALA 3 ALA 5 -1.34120 3 ALA 3 ALA 6 -0.50962 4 ALA 4 ALA 6 -1.14221 5 ALA 4 ALA 7 -0.55487 6 ALA 5 ALA 7 -1.56930 7 ALA 5 ALA 8 -1.01830 8 ALA 6 ALA 8 -1.51128 9 ALA 6 ALA 9 -0.45155 10 ALA 7 ALA 9 -1.01425 11 ALA 7 ALA 10 -0.38164 12 ALA 8 ALA 10 -1.17040 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 11 ALA 13 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8340362701821 VDW energy between peptide-group centers: -15.6379234216944 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.78936 2 ALA 3 ALA 5 -1.25681 3 ALA 3 ALA 6 -0.59721 4 ALA 4 ALA 6 -1.41669 5 ALA 4 ALA 7 -0.94204 6 ALA 5 ALA 7 -1.63045 7 ALA 5 ALA 8 -0.65562 8 ALA 6 ALA 8 -1.17877 9 ALA 6 ALA 9 -0.39013 10 ALA 7 ALA 9 -1.03282 11 ALA 8 ALA 10 -0.66646 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.78936 2 ALA 3 ALA 5 -1.25681 3 ALA 3 ALA 6 -0.59721 4 ALA 4 ALA 6 -1.41669 5 ALA 4 ALA 7 -0.94204 6 ALA 5 ALA 7 -1.63045 7 ALA 5 ALA 8 -0.65562 8 ALA 6 ALA 8 -1.17877 9 ALA 6 ALA 9 -0.39013 10 ALA 7 ALA 9 -1.03282 11 ALA 8 ALA 10 -0.66646 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6788883746720 VDW energy between peptide-group centers: -14.5047832052165 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.89206 2 ALA 3 ALA 5 -1.24013 3 ALA 3 ALA 6 -0.61672 4 ALA 4 ALA 6 -1.52139 5 ALA 4 ALA 7 -0.69762 6 ALA 5 ALA 7 -1.47134 7 ALA 5 ALA 8 -0.50508 8 ALA 6 ALA 8 -1.31666 9 ALA 6 ALA 9 -0.51114 10 ALA 7 ALA 9 -1.25408 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.89206 2 ALA 3 ALA 5 -1.24013 3 ALA 3 ALA 6 -0.61672 4 ALA 4 ALA 6 -1.52139 5 ALA 4 ALA 7 -0.69762 6 ALA 5 ALA 7 -1.47134 7 ALA 5 ALA 8 -0.50508 8 ALA 6 ALA 8 -1.31666 9 ALA 6 ALA 9 -0.51114 10 ALA 7 ALA 9 -1.25408 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 14 ALA 16 18 ALA 14 ALA 18 19 ALA 15 ALA 17 20 ALA 16 ALA 18 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6926096506615 VDW energy between peptide-group centers: -17.5096159260658 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.67996 2 ALA 2 ALA 5 -0.35519 3 ALA 3 ALA 5 -1.60508 4 ALA 3 ALA 6 -0.57189 5 ALA 4 ALA 6 -0.94193 6 ALA 4 ALA 7 -0.35412 7 ALA 5 ALA 7 -1.41199 8 ALA 5 ALA 8 -0.58740 9 ALA 6 ALA 8 -1.39998 10 ALA 6 ALA 9 -0.69921 11 ALA 7 ALA 9 -1.24309 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.67996 2 ALA 2 ALA 5 -0.35519 3 ALA 3 ALA 5 -1.60508 4 ALA 3 ALA 6 -0.57189 5 ALA 4 ALA 6 -0.94193 6 ALA 4 ALA 7 -0.35412 7 ALA 5 ALA 7 -1.41199 8 ALA 5 ALA 8 -0.58740 9 ALA 6 ALA 8 -1.39998 10 ALA 6 ALA 9 -0.69921 11 ALA 7 ALA 9 -1.24309 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 15 ALA 17 18 ALA 16 ALA 18 19 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.9250019789402 VDW energy between peptide-group centers: -17.0591433434490 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.75095 2 ALA 2 ALA 5 -0.38192 3 ALA 3 ALA 5 -1.19738 4 ALA 3 ALA 6 -0.44697 5 ALA 4 ALA 6 -0.93187 6 ALA 4 ALA 7 -0.33864 7 ALA 5 ALA 7 -1.29680 8 ALA 5 ALA 8 -0.74436 9 ALA 6 ALA 8 -1.46419 10 ALA 6 ALA 9 -0.78359 11 ALA 7 ALA 9 -1.18859 12 ALA 8 ALA 10 -0.51027 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.75095 2 ALA 2 ALA 5 -0.38192 3 ALA 3 ALA 5 -1.19738 4 ALA 3 ALA 6 -0.44697 5 ALA 4 ALA 6 -0.93187 6 ALA 4 ALA 7 -0.33864 7 ALA 5 ALA 7 -1.29680 8 ALA 5 ALA 8 -0.74436 9 ALA 6 ALA 8 -1.46419 10 ALA 6 ALA 9 -0.78359 11 ALA 7 ALA 9 -1.18859 12 ALA 8 ALA 10 -0.51027 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.1091637753820 VDW energy between peptide-group centers: -15.2534047001891 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.78571 2 ALA 2 ALA 5 -0.30461 3 ALA 3 ALA 5 -1.35164 4 ALA 3 ALA 6 -0.59505 5 ALA 4 ALA 6 -1.20585 6 ALA 4 ALA 7 -0.76304 7 ALA 5 ALA 7 -1.71468 8 ALA 5 ALA 8 -0.99938 9 ALA 6 ALA 8 -1.56438 10 ALA 6 ALA 9 -0.56271 11 ALA 7 ALA 9 -1.18340 12 ALA 8 ALA 10 -0.83682 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.78571 2 ALA 2 ALA 5 -0.30461 3 ALA 3 ALA 5 -1.35164 4 ALA 3 ALA 6 -0.59505 5 ALA 4 ALA 6 -1.20585 6 ALA 4 ALA 7 -0.76304 7 ALA 5 ALA 7 -1.71468 8 ALA 5 ALA 8 -0.99938 9 ALA 6 ALA 8 -1.56438 10 ALA 6 ALA 9 -0.56271 11 ALA 7 ALA 9 -1.18340 12 ALA 8 ALA 10 -0.83682 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0874856098092 VDW energy between peptide-group centers: -18.0275609038718 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.77307 2 ALA 2 ALA 5 -0.30118 3 ALA 3 ALA 5 -1.23661 4 ALA 3 ALA 6 -0.45067 5 ALA 4 ALA 6 -0.98509 6 ALA 4 ALA 7 -0.67213 7 ALA 5 ALA 7 -1.59013 8 ALA 5 ALA 8 -0.62148 9 ALA 6 ALA 8 -0.97783 10 ALA 7 ALA 9 -1.01375 11 ALA 7 ALA 10 -0.30812 12 ALA 8 ALA 10 -1.00496 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.77307 2 ALA 2 ALA 5 -0.30118 3 ALA 3 ALA 5 -1.23661 4 ALA 3 ALA 6 -0.45067 5 ALA 4 ALA 6 -0.98509 6 ALA 4 ALA 7 -0.67213 7 ALA 5 ALA 7 -1.59013 8 ALA 5 ALA 8 -0.62148 9 ALA 6 ALA 8 -0.97783 10 ALA 7 ALA 9 -1.01375 11 ALA 7 ALA 10 -0.30812 12 ALA 8 ALA 10 -1.00496 Helix 1 1 9 UNRES seq: helix 2 10 Velocities reset to random values, time 181.86 Momenta zeroed out, time 181.86 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8874098460523 VDW energy between peptide-group centers: -18.3238723241055 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.78847 2 ALA 3 ALA 5 -1.19166 3 ALA 3 ALA 6 -0.49740 4 ALA 4 ALA 6 -1.10626 5 ALA 4 ALA 7 -0.55608 6 ALA 5 ALA 7 -1.27969 7 ALA 5 ALA 8 -0.78112 8 ALA 6 ALA 8 -1.36566 9 ALA 6 ALA 9 -0.41610 10 ALA 7 ALA 9 -0.90328 11 ALA 8 ALA 10 -1.15217 12 ALA 19 ALA 21 -0.70573 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.78847 2 ALA 3 ALA 5 -1.19166 3 ALA 3 ALA 6 -0.49740 4 ALA 4 ALA 6 -1.10626 5 ALA 4 ALA 7 -0.55608 6 ALA 5 ALA 7 -1.27969 7 ALA 5 ALA 8 -0.78112 8 ALA 6 ALA 8 -1.36566 9 ALA 6 ALA 9 -0.41610 10 ALA 7 ALA 9 -0.90328 11 ALA 8 ALA 10 -1.15217 12 ALA 19 ALA 21 -0.70573 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.0015928824837 VDW energy between peptide-group centers: -17.4530926748747 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.33320 2 ALA 3 ALA 6 -0.69345 3 ALA 4 ALA 6 -1.21980 4 ALA 4 ALA 7 -0.53764 5 ALA 5 ALA 7 -1.33624 6 ALA 5 ALA 8 -0.57269 7 ALA 6 ALA 8 -1.25204 8 ALA 6 ALA 9 -0.60225 9 ALA 7 ALA 9 -1.41018 10 ALA 8 ALA 10 -0.84577 11 ALA 19 ALA 21 -0.56017 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.33320 2 ALA 3 ALA 6 -0.69345 3 ALA 4 ALA 6 -1.21980 4 ALA 4 ALA 7 -0.53764 5 ALA 5 ALA 7 -1.33624 6 ALA 5 ALA 8 -0.57269 7 ALA 6 ALA 8 -1.25204 8 ALA 6 ALA 9 -0.60225 9 ALA 7 ALA 9 -1.41018 10 ALA 8 ALA 10 -0.84577 11 ALA 19 ALA 21 -0.56017 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 7 ALA 11 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 D 12 20 ALA 9 ALA 11 21 ALA 10 D 12 22 ALA 11 ALA 13 23 ALA 14 ALA 16 24 ALA 15 ALA 17 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.5163272536464 VDW energy between peptide-group centers: -18.5950487817278 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.84889 2 ALA 2 ALA 5 -0.41901 3 ALA 3 ALA 5 -1.52340 4 ALA 3 ALA 6 -0.70365 5 ALA 4 ALA 6 -1.22431 6 ALA 4 ALA 7 -0.45689 7 ALA 5 ALA 7 -1.12607 8 ALA 5 ALA 8 -0.47049 9 ALA 6 ALA 8 -1.14992 10 ALA 6 ALA 9 -0.64643 11 ALA 7 ALA 9 -1.21173 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.84889 2 ALA 2 ALA 5 -0.41901 3 ALA 3 ALA 5 -1.52340 4 ALA 3 ALA 6 -0.70365 5 ALA 4 ALA 6 -1.22431 6 ALA 4 ALA 7 -0.45689 7 ALA 5 ALA 7 -1.12607 8 ALA 5 ALA 8 -0.47049 9 ALA 6 ALA 8 -1.14992 10 ALA 6 ALA 9 -0.64643 11 ALA 7 ALA 9 -1.21173 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 7 ALA 11 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 8 D 12 21 ALA 9 ALA 11 22 ALA 10 D 12 23 ALA 11 ALA 13 24 D 12 ALA 14 25 ALA 14 ALA 16 26 ALA 14 ALA 17 27 ALA 14 ALA 18 28 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.8458060710676 VDW energy between peptide-group centers: -18.0787063850503 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.13316 2 ALA 2 ALA 5 -0.64564 3 ALA 3 ALA 5 -1.54727 4 ALA 3 ALA 6 -0.72032 5 ALA 4 ALA 6 -1.16603 6 ALA 4 ALA 7 -0.48157 7 ALA 5 ALA 7 -1.32389 8 ALA 5 ALA 8 -0.77526 9 ALA 6 ALA 8 -1.56999 10 ALA 6 ALA 9 -0.67310 11 ALA 7 ALA 9 -1.08800 12 ALA 8 ALA 10 -0.92556 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.13316 2 ALA 2 ALA 5 -0.64564 3 ALA 3 ALA 5 -1.54727 4 ALA 3 ALA 6 -0.72032 5 ALA 4 ALA 6 -1.16603 6 ALA 4 ALA 7 -0.48157 7 ALA 5 ALA 7 -1.32389 8 ALA 5 ALA 8 -0.77526 9 ALA 6 ALA 8 -1.56999 10 ALA 6 ALA 9 -0.67310 11 ALA 7 ALA 9 -1.08800 12 ALA 8 ALA 10 -0.92556 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 7 ALA 14 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 D 12 20 ALA 9 ALA 11 21 ALA 9 D 12 22 ALA 10 D 12 23 D 12 ALA 14 24 ALA 14 ALA 16 25 ALA 14 ALA 17 26 ALA 14 ALA 18 27 ALA 15 ALA 17 28 ALA 16 ALA 18 29 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6196944183911 VDW energy between peptide-group centers: -22.9565264130192 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.65407 2 ALA 3 ALA 5 -1.18978 3 ALA 3 ALA 6 -0.56578 4 ALA 4 ALA 6 -1.23300 5 ALA 4 ALA 7 -0.45347 6 ALA 5 ALA 7 -1.06573 7 ALA 5 ALA 8 -0.54602 8 ALA 6 ALA 8 -1.23374 9 ALA 6 ALA 9 -0.47004 10 ALA 7 ALA 9 -0.88204 11 ALA 8 ALA 10 -0.68908 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.65407 2 ALA 3 ALA 5 -1.18978 3 ALA 3 ALA 6 -0.56578 4 ALA 4 ALA 6 -1.23300 5 ALA 4 ALA 7 -0.45347 6 ALA 5 ALA 7 -1.06573 7 ALA 5 ALA 8 -0.54602 8 ALA 6 ALA 8 -1.23374 9 ALA 6 ALA 9 -0.47004 10 ALA 7 ALA 9 -0.88204 11 ALA 8 ALA 10 -0.68908 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 7 ALA 14 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 8 D 12 21 ALA 9 ALA 11 22 ALA 9 D 12 23 ALA 10 D 12 24 ALA 10 ALA 13 25 ALA 11 ALA 13 26 ALA 14 ALA 16 27 ALA 14 ALA 17 28 ALA 15 ALA 17 29 ALA 16 ALA 18 30 ALA 17 ALA 19 31 ALA 18 ALA 20 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.9825498004565 VDW energy between peptide-group centers: -23.2370904810658 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.91979 2 ALA 2 ALA 5 -0.51714 3 ALA 3 ALA 5 -1.36650 4 ALA 3 ALA 6 -0.62179 5 ALA 4 ALA 6 -0.96674 6 ALA 4 ALA 7 -0.42443 7 ALA 5 ALA 7 -0.98675 8 ALA 5 ALA 8 -0.50124 9 ALA 6 ALA 8 -1.30264 10 ALA 6 ALA 9 -0.61775 11 ALA 7 ALA 9 -1.54508 12 ALA 7 ALA 14 -0.42503 13 ALA 8 ALA 10 -0.50254 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.91979 2 ALA 2 ALA 5 -0.51714 3 ALA 3 ALA 5 -1.36650 4 ALA 3 ALA 6 -0.62179 5 ALA 4 ALA 6 -0.96674 6 ALA 4 ALA 7 -0.42443 7 ALA 5 ALA 7 -0.98675 8 ALA 5 ALA 8 -0.50124 9 ALA 6 ALA 8 -1.30264 10 ALA 6 ALA 9 -0.61775 11 ALA 7 ALA 9 -1.54508 12 ALA 7 ALA 14 -0.42503 13 ALA 8 ALA 10 -0.50254 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 14 15 ALA 7 ALA 17 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 10 ALA 13 20 ALA 11 ALA 13 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.3312105865261 VDW energy between peptide-group centers: -21.3226948428223 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.69949 2 ALA 3 ALA 5 -1.44004 3 ALA 3 ALA 6 -0.94986 4 ALA 4 ALA 6 -1.54355 5 ALA 4 ALA 7 -0.45881 6 ALA 5 ALA 7 -0.96126 7 ALA 5 ALA 8 -0.40865 8 ALA 6 ALA 8 -1.43653 9 ALA 6 ALA 9 -0.56788 10 ALA 7 ALA 9 -0.93888 11 ALA 7 ALA 14 -0.38585 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.69949 2 ALA 3 ALA 5 -1.44004 3 ALA 3 ALA 6 -0.94986 4 ALA 4 ALA 6 -1.54355 5 ALA 4 ALA 7 -0.45881 6 ALA 5 ALA 7 -0.96126 7 ALA 5 ALA 8 -0.40865 8 ALA 6 ALA 8 -1.43653 9 ALA 6 ALA 9 -0.56788 10 ALA 7 ALA 9 -0.93888 11 ALA 7 ALA 14 -0.38585 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 14 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 10 ALA 13 17 ALA 11 ALA 13 18 ALA 14 ALA 16 19 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.7798602782990 VDW energy between peptide-group centers: -18.3292336494355 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.40047 2 ALA 3 ALA 6 -0.50715 3 ALA 4 ALA 6 -0.83541 4 ALA 4 ALA 7 -0.38483 5 ALA 5 ALA 7 -1.42417 6 ALA 5 ALA 8 -0.39286 7 ALA 6 ALA 8 -0.96006 8 ALA 6 ALA 9 -0.30803 9 ALA 7 ALA 9 -1.29609 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.40047 2 ALA 3 ALA 6 -0.50715 3 ALA 4 ALA 6 -0.83541 4 ALA 4 ALA 7 -0.38483 5 ALA 5 ALA 7 -1.42417 6 ALA 5 ALA 8 -0.39286 7 ALA 6 ALA 8 -0.96006 8 ALA 6 ALA 9 -0.30803 9 ALA 7 ALA 9 -1.29609 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 15 14 ALA 7 ALA 16 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 10 ALA 13 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.9914189166461 VDW energy between peptide-group centers: -16.3584235648768 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.58625 2 ALA 3 ALA 6 -0.83817 3 ALA 4 ALA 6 -1.26425 4 ALA 4 ALA 7 -0.53679 5 ALA 5 ALA 7 -1.50865 6 ALA 5 ALA 8 -0.55784 7 ALA 6 ALA 8 -1.06034 8 ALA 7 ALA 9 -0.73696 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.58625 2 ALA 3 ALA 6 -0.83817 3 ALA 4 ALA 6 -1.26425 4 ALA 4 ALA 7 -0.53679 5 ALA 5 ALA 7 -1.50865 6 ALA 5 ALA 8 -0.55784 7 ALA 6 ALA 8 -1.06034 8 ALA 7 ALA 9 -0.73696 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 15 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 10 ALA 13 18 ALA 10 ALA 14 19 ALA 11 ALA 13 20 ALA 15 ALA 17 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.0279924613393 VDW energy between peptide-group centers: -16.5917806573909 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.47289 2 ALA 3 ALA 6 -0.49084 3 ALA 4 ALA 6 -1.11577 4 ALA 4 ALA 7 -0.41122 5 ALA 5 ALA 7 -1.26314 6 ALA 5 ALA 8 -0.48152 7 ALA 6 ALA 8 -1.13485 8 ALA 6 ALA 9 -0.59236 9 ALA 7 ALA 9 -1.35622 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.47289 2 ALA 3 ALA 6 -0.49084 3 ALA 4 ALA 6 -1.11577 4 ALA 4 ALA 7 -0.41122 5 ALA 5 ALA 7 -1.26314 6 ALA 5 ALA 8 -0.48152 7 ALA 6 ALA 8 -1.13485 8 ALA 6 ALA 9 -0.59236 9 ALA 7 ALA 9 -1.35622 Helix 1 3 9 UNRES seq: helix 4 10 Velocities reset to random values, time 277.34 Momenta zeroed out, time 277.34 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 16 ALA 18 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6297311572288 VDW energy between peptide-group centers: -15.6966049987630 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.11327 2 ALA 2 ALA 5 -0.43865 3 ALA 3 ALA 5 -1.28857 4 ALA 3 ALA 6 -0.50522 5 ALA 4 ALA 6 -1.06291 6 ALA 4 ALA 7 -0.51128 7 ALA 5 ALA 7 -1.16925 8 ALA 5 ALA 8 -0.43517 9 ALA 6 ALA 8 -1.07759 10 ALA 6 ALA 9 -0.86059 11 ALA 7 ALA 9 -2.06383 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.11327 2 ALA 2 ALA 5 -0.43865 3 ALA 3 ALA 5 -1.28857 4 ALA 3 ALA 6 -0.50522 5 ALA 4 ALA 6 -1.06291 6 ALA 4 ALA 7 -0.51128 7 ALA 5 ALA 7 -1.16925 8 ALA 5 ALA 8 -0.43517 9 ALA 6 ALA 8 -1.07759 10 ALA 6 ALA 9 -0.86059 11 ALA 7 ALA 9 -2.06383 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 D 12 ALA 14 23 ALA 14 ALA 16 24 ALA 15 ALA 17 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.6975429963346 VDW energy between peptide-group centers: -15.4675824118502 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.66689 2 ALA 3 ALA 5 -1.46769 3 ALA 3 ALA 6 -0.79035 4 ALA 4 ALA 6 -1.43367 5 ALA 4 ALA 7 -0.43834 6 ALA 5 ALA 7 -0.97353 7 ALA 5 ALA 8 -0.63057 8 ALA 6 ALA 8 -1.67660 9 ALA 6 ALA 9 -0.56887 10 ALA 7 ALA 9 -0.92912 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.66689 2 ALA 3 ALA 5 -1.46769 3 ALA 3 ALA 6 -0.79035 4 ALA 4 ALA 6 -1.43367 5 ALA 4 ALA 7 -0.43834 6 ALA 5 ALA 7 -0.97353 7 ALA 5 ALA 8 -0.63057 8 ALA 6 ALA 8 -1.67660 9 ALA 6 ALA 9 -0.56887 10 ALA 7 ALA 9 -0.92912 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 8 D 12 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 10 D 12 18 ALA 14 ALA 16 19 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.3946962000839 VDW energy between peptide-group centers: -15.0488441773450 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.65984 2 ALA 2 ALA 5 -0.33458 3 ALA 3 ALA 5 -1.50510 4 ALA 3 ALA 6 -0.64016 5 ALA 4 ALA 6 -1.10865 6 ALA 4 ALA 7 -0.33929 7 ALA 5 ALA 7 -1.09903 8 ALA 5 ALA 8 -0.55886 9 ALA 6 ALA 8 -1.41509 10 ALA 6 ALA 9 -0.35366 11 ALA 7 ALA 9 -0.83568 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.65984 2 ALA 2 ALA 5 -0.33458 3 ALA 3 ALA 5 -1.50510 4 ALA 3 ALA 6 -0.64016 5 ALA 4 ALA 6 -1.10865 6 ALA 4 ALA 7 -0.33929 7 ALA 5 ALA 7 -1.09903 8 ALA 5 ALA 8 -0.55886 9 ALA 6 ALA 8 -1.41509 10 ALA 6 ALA 9 -0.35366 11 ALA 7 ALA 9 -0.83568 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 9 D 12 16 ALA 10 D 12 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.93521942048791 VDW energy between peptide-group centers: -17.7916660616575 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.33961 2 ALA 3 ALA 6 -0.69435 3 ALA 4 ALA 6 -1.16700 4 ALA 4 ALA 7 -0.38417 5 ALA 5 ALA 7 -0.94556 6 ALA 5 ALA 8 -0.40231 7 ALA 6 ALA 8 -1.08474 8 ALA 6 ALA 9 -0.32019 9 ALA 7 ALA 9 -0.77307 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.33961 2 ALA 3 ALA 6 -0.69435 3 ALA 4 ALA 6 -1.16700 4 ALA 4 ALA 7 -0.38417 5 ALA 5 ALA 7 -0.94556 6 ALA 5 ALA 8 -0.40231 7 ALA 6 ALA 8 -1.08474 8 ALA 6 ALA 9 -0.32019 9 ALA 7 ALA 9 -0.77307 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.4421133308272 VDW energy between peptide-group centers: -12.1082819668312 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.26150 2 ALA 3 ALA 6 -0.63488 3 ALA 4 ALA 6 -1.92937 4 ALA 4 ALA 7 -0.84051 5 ALA 5 ALA 7 -1.54282 6 ALA 5 ALA 8 -0.85343 7 ALA 6 ALA 8 -1.73998 8 ALA 6 ALA 9 -0.90346 9 ALA 7 ALA 9 -1.34487 10 ALA 14 ALA 16 -0.71189 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.26150 2 ALA 3 ALA 6 -0.63488 3 ALA 4 ALA 6 -1.92937 4 ALA 4 ALA 7 -0.84051 5 ALA 5 ALA 7 -1.54282 6 ALA 5 ALA 8 -0.85343 7 ALA 6 ALA 8 -1.73998 8 ALA 6 ALA 9 -0.90346 9 ALA 7 ALA 9 -1.34487 10 ALA 14 ALA 16 -0.71189 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 11 ALA 13 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 18 ALA 20 19 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.6891635165092 VDW energy between peptide-group centers: -18.2581341325876 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.14422 2 ALA 4 ALA 6 -0.79456 3 ALA 4 ALA 7 -0.31279 4 ALA 5 ALA 7 -1.11125 5 ALA 5 ALA 8 -0.50833 6 ALA 6 ALA 8 -1.08762 7 ALA 6 ALA 9 -0.34089 8 ALA 7 ALA 9 -0.86728 9 ALA 7 ALA 10 -0.32789 10 ALA 8 ALA 10 -1.10283 11 ALA 14 ALA 16 -0.93259 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.14422 2 ALA 4 ALA 6 -0.79456 3 ALA 4 ALA 7 -0.31279 4 ALA 5 ALA 7 -1.11125 5 ALA 5 ALA 8 -0.50833 6 ALA 6 ALA 8 -1.08762 7 ALA 6 ALA 9 -0.34089 8 ALA 7 ALA 9 -0.86728 9 ALA 7 ALA 10 -0.32789 10 ALA 8 ALA 10 -1.10283 11 ALA 14 ALA 16 -0.93259 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 11 ALA 13 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.2011639774888 VDW energy between peptide-group centers: -15.1100703667035 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.55796 2 ALA 3 ALA 6 -0.69602 3 ALA 4 ALA 6 -1.24077 4 ALA 4 ALA 7 -0.73531 5 ALA 5 ALA 7 -1.77828 6 ALA 5 ALA 8 -0.71428 7 ALA 6 ALA 8 -1.20237 8 ALA 7 ALA 9 -0.88266 9 ALA 7 ALA 10 -0.32826 10 ALA 8 ALA 10 -1.28893 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.55796 2 ALA 3 ALA 6 -0.69602 3 ALA 4 ALA 6 -1.24077 4 ALA 4 ALA 7 -0.73531 5 ALA 5 ALA 7 -1.77828 6 ALA 5 ALA 8 -0.71428 7 ALA 6 ALA 8 -1.20237 8 ALA 7 ALA 9 -0.88266 9 ALA 7 ALA 10 -0.32826 10 ALA 8 ALA 10 -1.28893 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 17 17 ALA 8 ALA 18 18 ALA 9 ALA 18 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.9011566475228 VDW energy between peptide-group centers: -18.7451830206477 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.85283 2 ALA 3 ALA 6 -0.51948 3 ALA 4 ALA 6 -1.43545 4 ALA 4 ALA 7 -0.68659 5 ALA 5 ALA 7 -1.03392 6 ALA 5 ALA 8 -0.37820 7 ALA 6 ALA 8 -1.09080 8 ALA 7 ALA 9 -0.53469 9 ALA 8 ALA 10 -1.30893 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.85283 2 ALA 3 ALA 6 -0.51948 3 ALA 4 ALA 6 -1.43545 4 ALA 4 ALA 7 -0.68659 5 ALA 5 ALA 7 -1.03392 6 ALA 5 ALA 8 -0.37820 7 ALA 6 ALA 8 -1.09080 8 ALA 7 ALA 9 -0.53469 9 ALA 8 ALA 10 -1.30893 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 17 14 ALA 10 D 12 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 15 ALA 17 18 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.9534199778180 VDW energy between peptide-group centers: -17.7417673716245 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.61580 2 ALA 3 ALA 5 -1.37800 3 ALA 3 ALA 6 -0.37618 4 ALA 4 ALA 6 -1.09425 5 ALA 4 ALA 7 -0.55486 6 ALA 5 ALA 7 -1.45044 7 ALA 6 ALA 8 -0.63558 8 ALA 8 ALA 10 -1.16527 9 ALA 16 ALA 18 -0.63620 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.61580 2 ALA 3 ALA 5 -1.37800 3 ALA 3 ALA 6 -0.37618 4 ALA 4 ALA 6 -1.09425 5 ALA 4 ALA 7 -0.55486 6 ALA 5 ALA 7 -1.45044 7 ALA 6 ALA 8 -0.63558 8 ALA 8 ALA 10 -1.16527 9 ALA 16 ALA 18 -0.63620 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 17 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 11 ALA 13 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 13 ALA 16 20 ALA 14 ALA 16 21 ALA 16 ALA 18 22 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.0599191769652 VDW energy between peptide-group centers: -18.3645644468355 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.53296 2 ALA 3 ALA 5 -1.25921 3 ALA 4 ALA 6 -0.79501 4 ALA 4 ALA 7 -0.36758 5 ALA 5 ALA 7 -1.38026 6 ALA 6 ALA 8 -0.67669 7 ALA 7 ALA 9 -0.54417 8 ALA 8 ALA 10 -1.05936 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.53296 2 ALA 3 ALA 5 -1.25921 3 ALA 4 ALA 6 -0.79501 4 ALA 4 ALA 7 -0.36758 5 ALA 5 ALA 7 -1.38026 6 ALA 6 ALA 8 -0.67669 7 ALA 7 ALA 9 -0.54417 8 ALA 8 ALA 10 -1.05936 UNRES seq: Velocities reset to random values, time 373.03 Momenta zeroed out, time 373.03 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 11 ALA 13 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 13 ALA 16 20 ALA 14 ALA 16 21 ALA 14 ALA 20 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.5835225194706 VDW energy between peptide-group centers: -21.5901785057727 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.62463 2 ALA 3 ALA 5 -1.08922 3 ALA 3 ALA 6 -0.58324 4 ALA 4 ALA 6 -1.38112 5 ALA 4 ALA 7 -0.55355 6 ALA 5 ALA 7 -1.18417 7 ALA 5 ALA 8 -0.59039 8 ALA 6 ALA 8 -1.55443 9 ALA 7 ALA 9 -0.53176 10 ALA 8 ALA 10 -0.80051 11 ALA 14 ALA 16 -0.92946 12 ALA 16 ALA 18 -0.60433 13 ALA 16 ALA 19 -0.31711 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.62463 2 ALA 3 ALA 5 -1.08922 3 ALA 3 ALA 6 -0.58324 4 ALA 4 ALA 6 -1.38112 5 ALA 4 ALA 7 -0.55355 6 ALA 5 ALA 7 -1.18417 7 ALA 5 ALA 8 -0.59039 8 ALA 6 ALA 8 -1.55443 9 ALA 7 ALA 9 -0.53176 10 ALA 8 ALA 10 -0.80051 11 ALA 14 ALA 16 -0.92946 12 ALA 16 ALA 18 -0.60433 13 ALA 16 ALA 19 -0.31711 Helix 1 2 8 UNRES seq: helix 3 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 17 15 ALA 13 ALA 15 16 ALA 13 ALA 16 17 ALA 14 ALA 16 18 ALA 14 ALA 19 19 ALA 15 ALA 17 20 ALA 15 ALA 19 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.3284360092247 VDW energy between peptide-group centers: -21.2450741357397 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.64175 2 ALA 3 ALA 5 -1.16957 3 ALA 3 ALA 6 -0.34941 4 ALA 4 ALA 6 -0.98193 5 ALA 4 ALA 7 -0.33612 6 ALA 5 ALA 7 -1.06061 7 ALA 5 ALA 8 -0.68589 8 ALA 6 ALA 8 -1.62882 9 ALA 7 ALA 9 -0.56262 10 ALA 8 ALA 10 -1.07242 11 ALA 16 ALA 18 -1.17768 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.64175 2 ALA 3 ALA 5 -1.16957 3 ALA 3 ALA 6 -0.34941 4 ALA 4 ALA 6 -0.98193 5 ALA 4 ALA 7 -0.33612 6 ALA 5 ALA 7 -1.06061 7 ALA 5 ALA 8 -0.68589 8 ALA 6 ALA 8 -1.62882 9 ALA 7 ALA 9 -0.56262 10 ALA 8 ALA 10 -1.07242 11 ALA 16 ALA 18 -1.17768 Helix 1 2 8 UNRES seq: helix 3 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 17 15 ALA 8 ALA 18 16 ALA 13 ALA 15 17 ALA 13 ALA 18 18 ALA 13 ALA 19 19 ALA 14 ALA 16 20 ALA 14 ALA 19 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.5763634119313 VDW energy between peptide-group centers: -21.7081704477102 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.72586 2 ALA 3 ALA 5 -1.21163 3 ALA 3 ALA 6 -0.31062 4 ALA 4 ALA 6 -0.93511 5 ALA 4 ALA 7 -0.38945 6 ALA 5 ALA 7 -1.33430 7 ALA 5 ALA 8 -0.67025 8 ALA 6 ALA 8 -1.36391 9 ALA 6 ALA 9 -0.43517 10 ALA 7 ALA 9 -1.16026 11 ALA 7 ALA 10 -0.42882 12 ALA 8 ALA 10 -1.14337 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.72586 2 ALA 3 ALA 5 -1.21163 3 ALA 3 ALA 6 -0.31062 4 ALA 4 ALA 6 -0.93511 5 ALA 4 ALA 7 -0.38945 6 ALA 5 ALA 7 -1.33430 7 ALA 5 ALA 8 -0.67025 8 ALA 6 ALA 8 -1.36391 9 ALA 6 ALA 9 -0.43517 10 ALA 7 ALA 9 -1.16026 11 ALA 7 ALA 10 -0.42882 12 ALA 8 ALA 10 -1.14337 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 17 17 ALA 8 ALA 18 18 ALA 13 ALA 15 19 ALA 13 ALA 19 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.8426382891915 VDW energy between peptide-group centers: -20.5052302859618 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.98708 2 ALA 2 ALA 5 -0.35089 3 ALA 3 ALA 5 -1.18090 4 ALA 3 ALA 6 -0.63154 5 ALA 4 ALA 6 -1.22836 6 ALA 4 ALA 7 -0.72237 7 ALA 5 ALA 7 -1.37657 8 ALA 5 ALA 8 -0.58317 9 ALA 6 ALA 8 -1.33952 10 ALA 6 ALA 9 -0.47337 11 ALA 7 ALA 9 -1.05842 12 ALA 7 ALA 10 -0.36893 13 ALA 8 ALA 10 -0.85879 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.98708 2 ALA 2 ALA 5 -0.35089 3 ALA 3 ALA 5 -1.18090 4 ALA 3 ALA 6 -0.63154 5 ALA 4 ALA 6 -1.22836 6 ALA 4 ALA 7 -0.72237 7 ALA 5 ALA 7 -1.37657 8 ALA 5 ALA 8 -0.58317 9 ALA 6 ALA 8 -1.33952 10 ALA 6 ALA 9 -0.47337 11 ALA 7 ALA 9 -1.05842 12 ALA 7 ALA 10 -0.36893 13 ALA 8 ALA 10 -0.85879 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 6 ALA 10 16 ALA 7 ALA 9 17 ALA 7 ALA 10 18 ALA 8 ALA 10 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.5536631276076 VDW energy between peptide-group centers: -18.8248092317978 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.86945 2 ALA 2 ALA 5 -0.38324 3 ALA 3 ALA 5 -1.15998 4 ALA 3 ALA 6 -0.66209 5 ALA 4 ALA 6 -1.25872 6 ALA 4 ALA 7 -0.60242 7 ALA 5 ALA 7 -1.22277 8 ALA 5 ALA 8 -0.84153 9 ALA 6 ALA 8 -1.53270 10 ALA 6 ALA 9 -0.68349 11 ALA 7 ALA 9 -1.01543 12 ALA 7 ALA 10 -0.33857 13 ALA 8 ALA 10 -0.91564 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.86945 2 ALA 2 ALA 5 -0.38324 3 ALA 3 ALA 5 -1.15998 4 ALA 3 ALA 6 -0.66209 5 ALA 4 ALA 6 -1.25872 6 ALA 4 ALA 7 -0.60242 7 ALA 5 ALA 7 -1.22277 8 ALA 5 ALA 8 -0.84153 9 ALA 6 ALA 8 -1.53270 10 ALA 6 ALA 9 -0.68349 11 ALA 7 ALA 9 -1.01543 12 ALA 7 ALA 10 -0.33857 13 ALA 8 ALA 10 -0.91564 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 10 D 12 16 ALA 11 ALA 13 17 ALA 15 ALA 17 18 ALA 16 ALA 18 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8428335916932 VDW energy between peptide-group centers: -13.8841054317181 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.80009 2 ALA 3 ALA 5 -1.41128 3 ALA 3 ALA 6 -0.38374 4 ALA 4 ALA 6 -1.21142 5 ALA 4 ALA 7 -0.31630 6 ALA 5 ALA 7 -1.47386 7 ALA 5 ALA 8 -0.66448 8 ALA 6 ALA 8 -1.62917 9 ALA 6 ALA 9 -0.68238 10 ALA 7 ALA 9 -1.19221 11 ALA 7 ALA 10 -0.31810 12 ALA 8 ALA 10 -0.92281 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.80009 2 ALA 3 ALA 5 -1.41128 3 ALA 3 ALA 6 -0.38374 4 ALA 4 ALA 6 -1.21142 5 ALA 4 ALA 7 -0.31630 6 ALA 5 ALA 7 -1.47386 7 ALA 5 ALA 8 -0.66448 8 ALA 6 ALA 8 -1.62917 9 ALA 6 ALA 9 -0.68238 10 ALA 7 ALA 9 -1.19221 11 ALA 7 ALA 10 -0.31810 12 ALA 8 ALA 10 -0.92281 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 10 D 12 15 ALA 11 ALA 13 16 ALA 14 ALA 16 17 ALA 15 ALA 17 18 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.77824413546221 VDW energy between peptide-group centers: -15.5165694530959 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.91587 2 ALA 3 ALA 5 -1.07612 3 ALA 4 ALA 6 -0.92648 4 ALA 5 ALA 7 -1.04395 5 ALA 5 ALA 8 -0.43416 6 ALA 6 ALA 8 -1.20129 7 ALA 6 ALA 9 -0.43772 8 ALA 7 ALA 9 -1.06420 9 ALA 8 ALA 10 -0.57026 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.91587 2 ALA 3 ALA 5 -1.07612 3 ALA 4 ALA 6 -0.92648 4 ALA 5 ALA 7 -1.04395 5 ALA 5 ALA 8 -0.43416 6 ALA 6 ALA 8 -1.20129 7 ALA 6 ALA 9 -0.43772 8 ALA 7 ALA 9 -1.06420 9 ALA 8 ALA 10 -0.57026 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 10 D 12 15 ALA 11 ALA 13 16 ALA 14 ALA 16 17 ALA 15 ALA 17 18 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.8834588833334 VDW energy between peptide-group centers: -15.3866884894598 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.82917 2 ALA 3 ALA 5 -1.21432 3 ALA 3 ALA 6 -0.40869 4 ALA 4 ALA 6 -1.17244 5 ALA 4 ALA 7 -0.47823 6 ALA 5 ALA 7 -1.31957 7 ALA 5 ALA 8 -0.52563 8 ALA 6 ALA 8 -1.21728 9 ALA 6 ALA 9 -0.38655 10 ALA 7 ALA 9 -1.03955 11 ALA 8 ALA 10 -0.58861 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.82917 2 ALA 3 ALA 5 -1.21432 3 ALA 3 ALA 6 -0.40869 4 ALA 4 ALA 6 -1.17244 5 ALA 4 ALA 7 -0.47823 6 ALA 5 ALA 7 -1.31957 7 ALA 5 ALA 8 -0.52563 8 ALA 6 ALA 8 -1.21728 9 ALA 6 ALA 9 -0.38655 10 ALA 7 ALA 9 -1.03955 11 ALA 8 ALA 10 -0.58861 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.1174527067614 VDW energy between peptide-group centers: -17.0756968202702 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.93663 2 ALA 2 ALA 5 -0.36749 3 ALA 3 ALA 5 -1.29065 4 ALA 3 ALA 6 -0.67672 5 ALA 4 ALA 6 -1.21159 6 ALA 4 ALA 7 -0.74769 7 ALA 5 ALA 7 -1.29668 8 ALA 5 ALA 8 -0.81649 9 ALA 6 ALA 8 -1.44684 10 ALA 6 ALA 9 -0.51348 11 ALA 7 ALA 9 -1.13674 12 ALA 8 ALA 10 -0.71964 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.93663 2 ALA 2 ALA 5 -0.36749 3 ALA 3 ALA 5 -1.29065 4 ALA 3 ALA 6 -0.67672 5 ALA 4 ALA 6 -1.21159 6 ALA 4 ALA 7 -0.74769 7 ALA 5 ALA 7 -1.29668 8 ALA 5 ALA 8 -0.81649 9 ALA 6 ALA 8 -1.44684 10 ALA 6 ALA 9 -0.51348 11 ALA 7 ALA 9 -1.13674 12 ALA 8 ALA 10 -0.71964 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 6 ALA 10 16 ALA 7 ALA 9 17 ALA 7 ALA 10 18 ALA 8 ALA 10 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.0769030620296 VDW energy between peptide-group centers: -15.2465102111995 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.92691 2 ALA 2 ALA 5 -0.49411 3 ALA 3 ALA 5 -1.67971 4 ALA 3 ALA 6 -0.69047 5 ALA 4 ALA 6 -1.18357 6 ALA 4 ALA 7 -0.54979 7 ALA 5 ALA 7 -1.46356 8 ALA 5 ALA 8 -0.81374 9 ALA 6 ALA 8 -1.53926 10 ALA 6 ALA 9 -0.93716 11 ALA 7 ALA 9 -1.44275 12 ALA 7 ALA 10 -0.49658 13 ALA 8 ALA 10 -0.86157 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.92691 2 ALA 2 ALA 5 -0.49411 3 ALA 3 ALA 5 -1.67971 4 ALA 3 ALA 6 -0.69047 5 ALA 4 ALA 6 -1.18357 6 ALA 4 ALA 7 -0.54979 7 ALA 5 ALA 7 -1.46356 8 ALA 5 ALA 8 -0.81374 9 ALA 6 ALA 8 -1.53926 10 ALA 6 ALA 9 -0.93716 11 ALA 7 ALA 9 -1.44275 12 ALA 7 ALA 10 -0.49658 13 ALA 8 ALA 10 -0.86157 Helix 1 1 10 UNRES seq: helix 2 11 Velocities reset to random values, time 466.65 Momenta zeroed out, time 466.65 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 11 ALA 13 21 D 12 ALA 14 22 ALA 14 ALA 16 23 ALA 15 ALA 17 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.7730182912336 VDW energy between peptide-group centers: -14.8155380127758 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.14813 2 ALA 2 ALA 5 -0.42135 3 ALA 3 ALA 5 -1.23319 4 ALA 3 ALA 6 -0.69486 5 ALA 4 ALA 6 -1.47173 6 ALA 4 ALA 7 -0.39865 7 ALA 5 ALA 7 -0.92936 8 ALA 5 ALA 8 -0.46745 9 ALA 6 ALA 8 -1.58674 10 ALA 6 ALA 9 -0.57206 11 ALA 7 ALA 9 -1.06615 12 ALA 7 ALA 10 -0.55098 13 ALA 8 ALA 10 -1.49028 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.14813 2 ALA 2 ALA 5 -0.42135 3 ALA 3 ALA 5 -1.23319 4 ALA 3 ALA 6 -0.69486 5 ALA 4 ALA 6 -1.47173 6 ALA 4 ALA 7 -0.39865 7 ALA 5 ALA 7 -0.92936 8 ALA 5 ALA 8 -0.46745 9 ALA 6 ALA 8 -1.58674 10 ALA 6 ALA 9 -0.57206 11 ALA 7 ALA 9 -1.06615 12 ALA 7 ALA 10 -0.55098 13 ALA 8 ALA 10 -1.49028 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 15 ALA 17 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.1118458299087 VDW energy between peptide-group centers: -15.4235205712576 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.78127 2 ALA 3 ALA 5 -1.15828 3 ALA 3 ALA 6 -0.46670 4 ALA 4 ALA 6 -1.08886 5 ALA 4 ALA 7 -0.72635 6 ALA 5 ALA 7 -1.73102 7 ALA 5 ALA 8 -0.89215 8 ALA 6 ALA 8 -1.34106 9 ALA 6 ALA 9 -0.94495 10 ALA 7 ALA 9 -1.59389 11 ALA 7 ALA 10 -0.43409 12 ALA 8 ALA 10 -0.75392 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.78127 2 ALA 3 ALA 5 -1.15828 3 ALA 3 ALA 6 -0.46670 4 ALA 4 ALA 6 -1.08886 5 ALA 4 ALA 7 -0.72635 6 ALA 5 ALA 7 -1.73102 7 ALA 5 ALA 8 -0.89215 8 ALA 6 ALA 8 -1.34106 9 ALA 6 ALA 9 -0.94495 10 ALA 7 ALA 9 -1.59389 11 ALA 7 ALA 10 -0.43409 12 ALA 8 ALA 10 -0.75392 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.2490044232314 VDW energy between peptide-group centers: -16.2249375009584 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.70053 2 ALA 3 ALA 5 -1.25843 3 ALA 3 ALA 6 -0.71709 4 ALA 4 ALA 6 -1.42920 5 ALA 4 ALA 7 -0.74118 6 ALA 5 ALA 7 -1.47518 7 ALA 5 ALA 8 -0.72804 8 ALA 6 ALA 8 -1.42350 9 ALA 6 ALA 9 -0.47147 10 ALA 7 ALA 9 -1.12480 11 ALA 8 ALA 10 -0.63079 12 ALA 14 ALA 16 -0.55449 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.70053 2 ALA 3 ALA 5 -1.25843 3 ALA 3 ALA 6 -0.71709 4 ALA 4 ALA 6 -1.42920 5 ALA 4 ALA 7 -0.74118 6 ALA 5 ALA 7 -1.47518 7 ALA 5 ALA 8 -0.72804 8 ALA 6 ALA 8 -1.42350 9 ALA 6 ALA 9 -0.47147 10 ALA 7 ALA 9 -1.12480 11 ALA 8 ALA 10 -0.63079 12 ALA 14 ALA 16 -0.55449 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6062771385906 VDW energy between peptide-group centers: -15.4647470240529 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.81725 2 ALA 2 ALA 5 -0.39242 3 ALA 3 ALA 5 -1.70545 4 ALA 3 ALA 6 -0.77566 5 ALA 4 ALA 6 -1.22727 6 ALA 4 ALA 7 -0.57766 7 ALA 5 ALA 7 -1.40427 8 ALA 5 ALA 8 -0.59552 9 ALA 6 ALA 8 -1.26002 10 ALA 6 ALA 9 -0.31354 11 ALA 7 ALA 9 -0.90604 12 ALA 8 ALA 10 -0.57686 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.81725 2 ALA 2 ALA 5 -0.39242 3 ALA 3 ALA 5 -1.70545 4 ALA 3 ALA 6 -0.77566 5 ALA 4 ALA 6 -1.22727 6 ALA 4 ALA 7 -0.57766 7 ALA 5 ALA 7 -1.40427 8 ALA 5 ALA 8 -0.59552 9 ALA 6 ALA 8 -1.26002 10 ALA 6 ALA 9 -0.31354 11 ALA 7 ALA 9 -0.90604 12 ALA 8 ALA 10 -0.57686 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 16 ALA 18 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7960263304102 VDW energy between peptide-group centers: -17.4358415721229 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.62139 2 ALA 3 ALA 5 -1.29591 3 ALA 3 ALA 6 -0.44607 4 ALA 4 ALA 6 -1.26092 5 ALA 4 ALA 7 -0.51764 6 ALA 5 ALA 7 -1.35124 7 ALA 5 ALA 8 -0.64353 8 ALA 6 ALA 8 -1.26107 9 ALA 6 ALA 9 -0.43936 10 ALA 7 ALA 9 -0.95990 11 ALA 8 ALA 10 -0.58866 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.62139 2 ALA 3 ALA 5 -1.29591 3 ALA 3 ALA 6 -0.44607 4 ALA 4 ALA 6 -1.26092 5 ALA 4 ALA 7 -0.51764 6 ALA 5 ALA 7 -1.35124 7 ALA 5 ALA 8 -0.64353 8 ALA 6 ALA 8 -1.26107 9 ALA 6 ALA 9 -0.43936 10 ALA 7 ALA 9 -0.95990 11 ALA 8 ALA 10 -0.58866 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 11 ALA 13 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.1276451577298 VDW energy between peptide-group centers: -17.2266841451391 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.68280 2 ALA 3 ALA 5 -1.34853 3 ALA 3 ALA 6 -0.66547 4 ALA 4 ALA 6 -1.48419 5 ALA 4 ALA 7 -0.86282 6 ALA 5 ALA 7 -1.58376 7 ALA 5 ALA 8 -0.84721 8 ALA 6 ALA 8 -1.27970 9 ALA 6 ALA 9 -0.54234 10 ALA 7 ALA 9 -1.09339 11 ALA 8 ALA 10 -0.83052 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.68280 2 ALA 3 ALA 5 -1.34853 3 ALA 3 ALA 6 -0.66547 4 ALA 4 ALA 6 -1.48419 5 ALA 4 ALA 7 -0.86282 6 ALA 5 ALA 7 -1.58376 7 ALA 5 ALA 8 -0.84721 8 ALA 6 ALA 8 -1.27970 9 ALA 6 ALA 9 -0.54234 10 ALA 7 ALA 9 -1.09339 11 ALA 8 ALA 10 -0.83052 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.1216229088126 VDW energy between peptide-group centers: -18.8182248781429 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.88394 2 ALA 2 ALA 5 -0.43621 3 ALA 3 ALA 5 -1.38757 4 ALA 3 ALA 6 -0.82773 5 ALA 4 ALA 6 -1.38462 6 ALA 4 ALA 7 -0.78290 7 ALA 5 ALA 7 -1.35243 8 ALA 5 ALA 8 -0.55239 9 ALA 6 ALA 8 -1.14087 10 ALA 6 ALA 9 -0.51946 11 ALA 7 ALA 9 -1.37981 12 ALA 8 ALA 10 -0.68839 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.88394 2 ALA 2 ALA 5 -0.43621 3 ALA 3 ALA 5 -1.38757 4 ALA 3 ALA 6 -0.82773 5 ALA 4 ALA 6 -1.38462 6 ALA 4 ALA 7 -0.78290 7 ALA 5 ALA 7 -1.35243 8 ALA 5 ALA 8 -0.55239 9 ALA 6 ALA 8 -1.14087 10 ALA 6 ALA 9 -0.51946 11 ALA 7 ALA 9 -1.37981 12 ALA 8 ALA 10 -0.68839 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 11 ALA 13 15 ALA 14 ALA 16 16 ALA 14 ALA 19 17 ALA 14 ALA 20 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 15 ALA 19 21 ALA 15 ALA 20 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 16 ALA 20 25 ALA 17 ALA 19 26 ALA 18 ALA 20 Hairpins: ALA 14 ALA 15 ALA 16 ALA 20 ALA 19 ALA 18 Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.3481666662188 VDW energy between peptide-group centers: -24.8062510166321 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.83908 2 ALA 2 ALA 5 -0.36274 3 ALA 3 ALA 5 -1.38790 4 ALA 3 ALA 6 -0.54260 5 ALA 4 ALA 6 -1.10203 6 ALA 4 ALA 7 -0.41037 7 ALA 5 ALA 7 -1.12759 8 ALA 5 ALA 8 -0.47237 9 ALA 6 ALA 8 -1.20924 10 ALA 6 ALA 9 -0.55533 11 ALA 7 ALA 9 -1.21182 12 ALA 7 ALA 10 -0.36417 13 ALA 8 ALA 10 -0.91133 14 ALA 14 ALA 20 -0.53509 15 ALA 15 ALA 19 -0.56919 16 ALA 15 ALA 20 -0.98986 17 ALA 16 ALA 18 -0.81007 18 ALA 16 ALA 19 -0.56350 19 ALA 17 ALA 19 -0.53454 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.83908 2 ALA 2 ALA 5 -0.36274 3 ALA 3 ALA 5 -1.38790 4 ALA 3 ALA 6 -0.54260 5 ALA 4 ALA 6 -1.10203 6 ALA 4 ALA 7 -0.41037 7 ALA 5 ALA 7 -1.12759 8 ALA 5 ALA 8 -0.47237 9 ALA 6 ALA 8 -1.20924 10 ALA 6 ALA 9 -0.55533 11 ALA 7 ALA 9 -1.21182 12 ALA 7 ALA 10 -0.36417 13 ALA 8 ALA 10 -0.91133 14 ALA 15 ALA 20 -0.98986 15 ALA 16 ALA 18 -0.81007 16 ALA 16 ALA 19 -0.56350 17 ALA 17 ALA 19 -0.53454 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 10 D 12 18 ALA 10 ALA 13 19 ALA 11 ALA 13 20 ALA 14 ALA 19 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.3118624649166 VDW energy between peptide-group centers: -20.7909401422536 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.78191 2 ALA 2 ALA 5 -0.31229 3 ALA 3 ALA 5 -1.41366 4 ALA 3 ALA 6 -0.57355 5 ALA 4 ALA 6 -1.32081 6 ALA 4 ALA 7 -0.71896 7 ALA 5 ALA 7 -1.61844 8 ALA 5 ALA 8 -0.74152 9 ALA 6 ALA 8 -1.18569 10 ALA 6 ALA 9 -0.62677 11 ALA 7 ALA 9 -1.26252 12 ALA 8 ALA 10 -0.69572 13 ALA 16 ALA 18 -0.87114 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.78191 2 ALA 2 ALA 5 -0.31229 3 ALA 3 ALA 5 -1.41366 4 ALA 3 ALA 6 -0.57355 5 ALA 4 ALA 6 -1.32081 6 ALA 4 ALA 7 -0.71896 7 ALA 5 ALA 7 -1.61844 8 ALA 5 ALA 8 -0.74152 9 ALA 6 ALA 8 -1.18569 10 ALA 6 ALA 9 -0.62677 11 ALA 7 ALA 9 -1.26252 12 ALA 8 ALA 10 -0.69572 13 ALA 16 ALA 18 -0.87114 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 6 ALA 10 16 ALA 7 ALA 9 17 ALA 7 ALA 10 18 ALA 8 ALA 10 19 ALA 9 ALA 11 20 ALA 10 D 12 21 ALA 14 ALA 16 22 ALA 14 ALA 19 23 ALA 14 ALA 20 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 17 ALA 19 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.4169409961812 VDW energy between peptide-group centers: -21.0464998557593 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.78187 2 ALA 2 ALA 5 -0.34526 3 ALA 3 ALA 5 -1.36607 4 ALA 3 ALA 6 -0.88000 5 ALA 4 ALA 6 -1.40519 6 ALA 4 ALA 7 -0.82777 7 ALA 5 ALA 7 -1.33730 8 ALA 5 ALA 8 -0.68670 9 ALA 6 ALA 8 -1.32943 10 ALA 6 ALA 9 -0.59044 11 ALA 7 ALA 9 -1.16094 12 ALA 7 ALA 10 -0.47116 13 ALA 8 ALA 10 -1.03451 14 ALA 16 ALA 18 -0.69954 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.78187 2 ALA 2 ALA 5 -0.34526 3 ALA 3 ALA 5 -1.36607 4 ALA 3 ALA 6 -0.88000 5 ALA 4 ALA 6 -1.40519 6 ALA 4 ALA 7 -0.82777 7 ALA 5 ALA 7 -1.33730 8 ALA 5 ALA 8 -0.68670 9 ALA 6 ALA 8 -1.32943 10 ALA 6 ALA 9 -0.59044 11 ALA 7 ALA 9 -1.16094 12 ALA 7 ALA 10 -0.47116 13 ALA 8 ALA 10 -1.03451 14 ALA 16 ALA 18 -0.69954 Helix 1 1 10 UNRES seq: helix 2 11 Velocities reset to random values, time 562.09 Momenta zeroed out, time 562.09 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 14 ALA 19 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 15 ALA 20 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.0827333256904 VDW energy between peptide-group centers: -21.1773053404004 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.69148 2 ALA 3 ALA 5 -1.44681 3 ALA 3 ALA 6 -0.63781 4 ALA 4 ALA 6 -1.20670 5 ALA 4 ALA 7 -0.60570 6 ALA 5 ALA 7 -1.51425 7 ALA 5 ALA 8 -0.51531 8 ALA 6 ALA 8 -1.15997 9 ALA 6 ALA 9 -0.57678 10 ALA 7 ALA 9 -1.54585 11 ALA 8 ALA 10 -0.64362 12 ALA 15 ALA 19 -0.34445 13 ALA 16 ALA 18 -0.76640 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.69148 2 ALA 3 ALA 5 -1.44681 3 ALA 3 ALA 6 -0.63781 4 ALA 4 ALA 6 -1.20670 5 ALA 4 ALA 7 -0.60570 6 ALA 5 ALA 7 -1.51425 7 ALA 5 ALA 8 -0.51531 8 ALA 6 ALA 8 -1.15997 9 ALA 6 ALA 9 -0.57678 10 ALA 7 ALA 9 -1.54585 11 ALA 8 ALA 10 -0.64362 12 ALA 15 ALA 19 -0.34445 13 ALA 16 ALA 18 -0.76640 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 14 ALA 19 19 ALA 14 ALA 20 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 Hairpins: ALA 14 ALA 15 ALA 16 ALA 20 ALA 19 ALA 18 Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.3152299649846 VDW energy between peptide-group centers: -21.3584567112084 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.55298 2 ALA 3 ALA 5 -1.11548 3 ALA 3 ALA 6 -0.52520 4 ALA 4 ALA 6 -1.18831 5 ALA 4 ALA 7 -0.62346 6 ALA 5 ALA 7 -1.37899 7 ALA 5 ALA 8 -0.53200 8 ALA 6 ALA 8 -1.24397 9 ALA 6 ALA 9 -0.34937 10 ALA 7 ALA 9 -1.15358 11 ALA 8 ALA 10 -0.72332 12 ALA 15 ALA 18 -0.37355 13 ALA 16 ALA 18 -0.74667 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.55298 2 ALA 3 ALA 5 -1.11548 3 ALA 3 ALA 6 -0.52520 4 ALA 4 ALA 6 -1.18831 5 ALA 4 ALA 7 -0.62346 6 ALA 5 ALA 7 -1.37899 7 ALA 5 ALA 8 -0.53200 8 ALA 6 ALA 8 -1.24397 9 ALA 6 ALA 9 -0.34937 10 ALA 7 ALA 9 -1.15358 11 ALA 8 ALA 10 -0.72332 12 ALA 15 ALA 18 -0.37355 13 ALA 16 ALA 18 -0.74667 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 14 ALA 16 18 ALA 14 ALA 19 19 ALA 14 ALA 20 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 15 ALA 20 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 19 ALA 21 Hairpins: ALA 14 ALA 15 ALA 16 ALA 20 ALA 19 ALA 18 Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.5095074466720 VDW energy between peptide-group centers: -20.3098123910686 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.50466 2 ALA 3 ALA 5 -0.95143 3 ALA 3 ALA 6 -0.32592 4 ALA 4 ALA 6 -0.98531 5 ALA 4 ALA 7 -0.68439 6 ALA 5 ALA 7 -1.82793 7 ALA 5 ALA 8 -0.78479 8 ALA 6 ALA 8 -1.24358 9 ALA 6 ALA 9 -0.55311 10 ALA 7 ALA 9 -1.62190 11 ALA 7 ALA 10 -0.53946 12 ALA 8 ALA 10 -1.12988 13 ALA 14 ALA 20 -0.34863 14 ALA 16 ALA 18 -1.00439 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.50466 2 ALA 3 ALA 5 -0.95143 3 ALA 3 ALA 6 -0.32592 4 ALA 4 ALA 6 -0.98531 5 ALA 4 ALA 7 -0.68439 6 ALA 5 ALA 7 -1.82793 7 ALA 5 ALA 8 -0.78479 8 ALA 6 ALA 8 -1.24358 9 ALA 6 ALA 9 -0.55311 10 ALA 7 ALA 9 -1.62190 11 ALA 7 ALA 10 -0.53946 12 ALA 8 ALA 10 -1.12988 13 ALA 14 ALA 20 -0.34863 14 ALA 16 ALA 18 -1.00439 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 14 ALA 16 19 ALA 14 ALA 19 20 ALA 14 ALA 20 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 15 ALA 20 25 ALA 15 ALA 21 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 19 ALA 21 Hairpins: ALA 14 ALA 15 ALA 16 ALA 20 ALA 19 ALA 18 Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.0069248116842 VDW energy between peptide-group centers: -24.4011752813209 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.59961 2 ALA 3 ALA 5 -0.89862 3 ALA 3 ALA 6 -0.37704 4 ALA 4 ALA 6 -1.21323 5 ALA 4 ALA 7 -0.53571 6 ALA 5 ALA 7 -1.28766 7 ALA 5 ALA 8 -0.64827 8 ALA 6 ALA 8 -1.41654 9 ALA 6 ALA 9 -0.67877 10 ALA 7 ALA 9 -1.21541 11 ALA 7 ALA 10 -0.46275 12 ALA 8 ALA 10 -1.09742 13 ALA 14 ALA 20 -0.53047 14 ALA 15 ALA 18 -0.45906 15 ALA 15 ALA 19 -0.62815 16 ALA 15 ALA 20 -0.74535 17 ALA 16 ALA 18 -0.70778 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.59961 2 ALA 3 ALA 5 -0.89862 3 ALA 3 ALA 6 -0.37704 4 ALA 4 ALA 6 -1.21323 5 ALA 4 ALA 7 -0.53571 6 ALA 5 ALA 7 -1.28766 7 ALA 5 ALA 8 -0.64827 8 ALA 6 ALA 8 -1.41654 9 ALA 6 ALA 9 -0.67877 10 ALA 7 ALA 9 -1.21541 11 ALA 7 ALA 10 -0.46275 12 ALA 8 ALA 10 -1.09742 13 ALA 15 ALA 20 -0.74535 14 ALA 16 ALA 18 -0.70778 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 D 12 ALA 14 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.5774344145355 VDW energy between peptide-group centers: -18.8317342880019 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60538 2 ALA 3 ALA 5 -1.54830 3 ALA 3 ALA 6 -0.68416 4 ALA 4 ALA 6 -1.15650 5 ALA 4 ALA 7 -0.73526 6 ALA 5 ALA 7 -1.84991 7 ALA 5 ALA 8 -0.56316 8 ALA 6 ALA 8 -1.01054 9 ALA 6 ALA 9 -0.53321 10 ALA 7 ALA 9 -1.49008 11 ALA 8 ALA 10 -0.62163 12 ALA 15 ALA 18 -0.36568 13 ALA 16 ALA 18 -0.60472 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60538 2 ALA 3 ALA 5 -1.54830 3 ALA 3 ALA 6 -0.68416 4 ALA 4 ALA 6 -1.15650 5 ALA 4 ALA 7 -0.73526 6 ALA 5 ALA 7 -1.84991 7 ALA 5 ALA 8 -0.56316 8 ALA 6 ALA 8 -1.01054 9 ALA 6 ALA 9 -0.53321 10 ALA 7 ALA 9 -1.49008 11 ALA 8 ALA 10 -0.62163 12 ALA 15 ALA 18 -0.36568 13 ALA 16 ALA 18 -0.60472 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 D 12 ALA 14 18 ALA 15 ALA 17 19 ALA 16 ALA 18 20 ALA 17 ALA 19 21 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6110885349125 VDW energy between peptide-group centers: -18.8996159717003 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.69569 2 ALA 3 ALA 5 -1.32682 3 ALA 3 ALA 6 -0.78004 4 ALA 4 ALA 6 -1.35166 5 ALA 4 ALA 7 -0.47648 6 ALA 5 ALA 7 -0.95730 7 ALA 5 ALA 8 -0.39834 8 ALA 6 ALA 8 -1.27464 9 ALA 6 ALA 9 -0.55678 10 ALA 7 ALA 9 -1.07491 11 ALA 7 ALA 10 -0.33198 12 ALA 8 ALA 10 -0.94008 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.69569 2 ALA 3 ALA 5 -1.32682 3 ALA 3 ALA 6 -0.78004 4 ALA 4 ALA 6 -1.35166 5 ALA 4 ALA 7 -0.47648 6 ALA 5 ALA 7 -0.95730 7 ALA 5 ALA 8 -0.39834 8 ALA 6 ALA 8 -1.27464 9 ALA 6 ALA 9 -0.55678 10 ALA 7 ALA 9 -1.07491 11 ALA 7 ALA 10 -0.33198 12 ALA 8 ALA 10 -0.94008 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 D 12 ALA 14 19 ALA 13 ALA 15 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.3172187117285 VDW energy between peptide-group centers: -16.0250504351529 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.51879 2 ALA 3 ALA 6 -0.57469 3 ALA 4 ALA 6 -1.15939 4 ALA 4 ALA 7 -0.56757 5 ALA 5 ALA 7 -1.55974 6 ALA 5 ALA 8 -0.79060 7 ALA 6 ALA 8 -1.34762 8 ALA 6 ALA 9 -0.66229 9 ALA 7 ALA 9 -1.39381 10 ALA 7 ALA 10 -0.33433 11 ALA 8 ALA 10 -0.80206 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.51879 2 ALA 3 ALA 6 -0.57469 3 ALA 4 ALA 6 -1.15939 4 ALA 4 ALA 7 -0.56757 5 ALA 5 ALA 7 -1.55974 6 ALA 5 ALA 8 -0.79060 7 ALA 6 ALA 8 -1.34762 8 ALA 6 ALA 9 -0.66229 9 ALA 7 ALA 9 -1.39381 10 ALA 7 ALA 10 -0.33433 11 ALA 8 ALA 10 -0.80206 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 D 12 ALA 14 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7024576935666 VDW energy between peptide-group centers: -17.5737183964461 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.59753 2 ALA 3 ALA 5 -1.02438 3 ALA 3 ALA 6 -0.43885 4 ALA 4 ALA 6 -1.26927 5 ALA 4 ALA 7 -0.63856 6 ALA 5 ALA 7 -1.33436 7 ALA 5 ALA 8 -0.57556 8 ALA 6 ALA 8 -1.27248 9 ALA 6 ALA 9 -0.57278 10 ALA 7 ALA 9 -1.17545 11 ALA 8 ALA 10 -0.55851 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.59753 2 ALA 3 ALA 5 -1.02438 3 ALA 3 ALA 6 -0.43885 4 ALA 4 ALA 6 -1.26927 5 ALA 4 ALA 7 -0.63856 6 ALA 5 ALA 7 -1.33436 7 ALA 5 ALA 8 -0.57556 8 ALA 6 ALA 8 -1.27248 9 ALA 6 ALA 9 -0.57278 10 ALA 7 ALA 9 -1.17545 11 ALA 8 ALA 10 -0.55851 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 15 ALA 20 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.5826431485897 VDW energy between peptide-group centers: -18.6939891294578 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.73121 2 ALA 3 ALA 5 -1.29443 3 ALA 3 ALA 6 -0.68840 4 ALA 4 ALA 6 -1.45306 5 ALA 4 ALA 7 -0.76602 6 ALA 5 ALA 7 -1.37634 7 ALA 5 ALA 8 -0.55131 8 ALA 6 ALA 8 -1.30300 9 ALA 6 ALA 9 -0.47527 10 ALA 7 ALA 9 -1.29113 11 ALA 8 ALA 10 -0.64359 12 ALA 16 ALA 18 -0.56099 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.73121 2 ALA 3 ALA 5 -1.29443 3 ALA 3 ALA 6 -0.68840 4 ALA 4 ALA 6 -1.45306 5 ALA 4 ALA 7 -0.76602 6 ALA 5 ALA 7 -1.37634 7 ALA 5 ALA 8 -0.55131 8 ALA 6 ALA 8 -1.30300 9 ALA 6 ALA 9 -0.47527 10 ALA 7 ALA 9 -1.29113 11 ALA 8 ALA 10 -0.64359 12 ALA 16 ALA 18 -0.56099 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 15 ALA 19 22 ALA 15 ALA 20 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.2644972908333 VDW energy between peptide-group centers: -20.7884736775604 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.57883 2 ALA 3 ALA 5 -1.48091 3 ALA 3 ALA 6 -0.56027 4 ALA 4 ALA 6 -1.00708 5 ALA 4 ALA 7 -0.47833 6 ALA 5 ALA 7 -1.35884 7 ALA 5 ALA 8 -0.52675 8 ALA 6 ALA 8 -1.02152 9 ALA 6 ALA 9 -0.34995 10 ALA 7 ALA 9 -1.02794 11 ALA 8 ALA 10 -0.69313 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.57883 2 ALA 3 ALA 5 -1.48091 3 ALA 3 ALA 6 -0.56027 4 ALA 4 ALA 6 -1.00708 5 ALA 4 ALA 7 -0.47833 6 ALA 5 ALA 7 -1.35884 7 ALA 5 ALA 8 -0.52675 8 ALA 6 ALA 8 -1.02152 9 ALA 6 ALA 9 -0.34995 10 ALA 7 ALA 9 -1.02794 11 ALA 8 ALA 10 -0.69313 Helix 1 3 10 UNRES seq: helix 4 11 Velocities reset to random values, time 654.51 Momenta zeroed out, time 654.51 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.1366549551532 VDW energy between peptide-group centers: -19.1016143037601 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.57168 2 ALA 3 ALA 5 -1.49934 3 ALA 3 ALA 6 -0.61468 4 ALA 4 ALA 6 -1.25076 5 ALA 4 ALA 7 -0.50568 6 ALA 5 ALA 7 -1.31660 7 ALA 5 ALA 8 -0.68339 8 ALA 6 ALA 8 -1.39403 9 ALA 6 ALA 9 -0.55753 10 ALA 7 ALA 9 -0.99621 11 ALA 8 ALA 10 -0.74501 12 ALA 16 ALA 18 -1.28097 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.57168 2 ALA 3 ALA 5 -1.49934 3 ALA 3 ALA 6 -0.61468 4 ALA 4 ALA 6 -1.25076 5 ALA 4 ALA 7 -0.50568 6 ALA 5 ALA 7 -1.31660 7 ALA 5 ALA 8 -0.68339 8 ALA 6 ALA 8 -1.39403 9 ALA 6 ALA 9 -0.55753 10 ALA 7 ALA 9 -0.99621 11 ALA 8 ALA 10 -0.74501 12 ALA 16 ALA 18 -1.28097 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.9573111395307 VDW energy between peptide-group centers: -19.3985879588725 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.23394 2 ALA 3 ALA 6 -0.84642 3 ALA 4 ALA 6 -1.43102 4 ALA 4 ALA 7 -0.74984 5 ALA 5 ALA 7 -1.29070 6 ALA 5 ALA 8 -0.79442 7 ALA 6 ALA 8 -1.37845 8 ALA 6 ALA 9 -0.70222 9 ALA 7 ALA 9 -1.20032 10 ALA 8 ALA 10 -0.66293 11 ALA 16 ALA 18 -0.58698 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.23394 2 ALA 3 ALA 6 -0.84642 3 ALA 4 ALA 6 -1.43102 4 ALA 4 ALA 7 -0.74984 5 ALA 5 ALA 7 -1.29070 6 ALA 5 ALA 8 -0.79442 7 ALA 6 ALA 8 -1.37845 8 ALA 6 ALA 9 -0.70222 9 ALA 7 ALA 9 -1.20032 10 ALA 8 ALA 10 -0.66293 11 ALA 16 ALA 18 -0.58698 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 11 ALA 13 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 15 ALA 19 21 ALA 16 ALA 18 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.1409691479085 VDW energy between peptide-group centers: -19.7144420373910 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.16093 2 ALA 3 ALA 6 -0.54796 3 ALA 4 ALA 6 -1.18799 4 ALA 4 ALA 7 -0.56730 5 ALA 5 ALA 7 -1.26854 6 ALA 5 ALA 8 -0.46866 7 ALA 6 ALA 8 -1.17635 8 ALA 6 ALA 9 -0.72338 9 ALA 7 ALA 9 -1.64729 10 ALA 8 ALA 10 -0.54722 11 ALA 15 ALA 17 -0.53495 12 ALA 15 ALA 18 -0.38281 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.16093 2 ALA 3 ALA 6 -0.54796 3 ALA 4 ALA 6 -1.18799 4 ALA 4 ALA 7 -0.56730 5 ALA 5 ALA 7 -1.26854 6 ALA 5 ALA 8 -0.46866 7 ALA 6 ALA 8 -1.17635 8 ALA 6 ALA 9 -0.72338 9 ALA 7 ALA 9 -1.64729 10 ALA 8 ALA 10 -0.54722 11 ALA 15 ALA 17 -0.53495 12 ALA 15 ALA 18 -0.38281 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 18 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.1411998597341 VDW energy between peptide-group centers: -19.8548548850359 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.90546 2 ALA 3 ALA 6 -0.33262 3 ALA 4 ALA 6 -1.30758 4 ALA 5 ALA 7 -0.65892 5 ALA 6 ALA 8 -1.28237 6 ALA 6 ALA 9 -0.38631 7 ALA 7 ALA 9 -0.90265 8 ALA 8 ALA 10 -0.71229 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.90546 2 ALA 3 ALA 6 -0.33262 3 ALA 4 ALA 6 -1.30758 4 ALA 5 ALA 7 -0.65892 5 ALA 6 ALA 8 -1.28237 6 ALA 6 ALA 9 -0.38631 7 ALA 7 ALA 9 -0.90265 8 ALA 8 ALA 10 -0.71229 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 11 ALA 13 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 20 21 ALA 15 ALA 17 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 18 ALA 20 Hairpins: ALA 14 ALA 15 ALA 16 ALA 20 ALA 19 ALA 18 Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.6076982852190 VDW energy between peptide-group centers: -21.0971963851564 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.69966 2 ALA 4 ALA 6 -1.07155 3 ALA 5 ALA 7 -0.55008 4 ALA 6 ALA 8 -1.21689 5 ALA 7 ALA 9 -0.79258 6 ALA 7 ALA 10 -0.32050 7 ALA 8 ALA 10 -1.51042 8 ALA 16 ALA 19 -0.31049 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.69966 2 ALA 4 ALA 6 -1.07155 3 ALA 5 ALA 7 -0.55008 4 ALA 6 ALA 8 -1.21689 5 ALA 7 ALA 9 -0.79258 6 ALA 7 ALA 10 -0.32050 7 ALA 8 ALA 10 -1.51042 8 ALA 16 ALA 19 -0.31049 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 9 ALA 11 15 ALA 9 D 12 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 11 ALA 14 19 D 12 ALA 14 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.9142159642393 VDW energy between peptide-group centers: -22.1216514012628 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.99926 2 ALA 4 ALA 6 -0.84865 3 ALA 5 ALA 7 -0.97056 4 ALA 6 ALA 8 -0.83924 5 ALA 7 ALA 9 -1.09887 6 ALA 8 ALA 10 -0.67989 7 ALA 15 ALA 19 -0.35267 8 ALA 16 ALA 18 -1.21395 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.99926 2 ALA 4 ALA 6 -0.84865 3 ALA 5 ALA 7 -0.97056 4 ALA 6 ALA 8 -0.83924 5 ALA 7 ALA 9 -1.09887 6 ALA 8 ALA 10 -0.67989 7 ALA 15 ALA 19 -0.35267 8 ALA 16 ALA 18 -1.21395 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 11 ALA 14 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 14 ALA 19 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 15 ALA 19 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.1463585886006 VDW energy between peptide-group centers: -23.1625990591117 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.25514 2 ALA 3 ALA 6 -0.50212 3 ALA 4 ALA 6 -1.05143 4 ALA 4 ALA 7 -0.53330 5 ALA 5 ALA 7 -1.26406 6 ALA 5 ALA 8 -0.81526 7 ALA 6 ALA 8 -1.55137 8 ALA 6 ALA 9 -0.71160 9 ALA 7 ALA 9 -1.26163 10 ALA 8 ALA 10 -0.71820 11 ALA 16 ALA 18 -0.66032 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.25514 2 ALA 3 ALA 6 -0.50212 3 ALA 4 ALA 6 -1.05143 4 ALA 4 ALA 7 -0.53330 5 ALA 5 ALA 7 -1.26406 6 ALA 5 ALA 8 -0.81526 7 ALA 6 ALA 8 -1.55137 8 ALA 6 ALA 9 -0.71160 9 ALA 7 ALA 9 -1.26163 10 ALA 8 ALA 10 -0.71820 11 ALA 16 ALA 18 -0.66032 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 11 ALA 13 21 D 12 ALA 14 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8231718606437 VDW energy between peptide-group centers: -21.2803437309563 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.27914 2 ALA 3 ALA 6 -0.59158 3 ALA 4 ALA 6 -1.07449 4 ALA 4 ALA 7 -0.74141 5 ALA 5 ALA 7 -1.43189 6 ALA 5 ALA 8 -0.73984 7 ALA 6 ALA 8 -1.14270 8 ALA 6 ALA 9 -0.53404 9 ALA 7 ALA 9 -1.26236 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.27914 2 ALA 3 ALA 6 -0.59158 3 ALA 4 ALA 6 -1.07449 4 ALA 4 ALA 7 -0.74141 5 ALA 5 ALA 7 -1.43189 6 ALA 5 ALA 8 -0.73984 7 ALA 6 ALA 8 -1.14270 8 ALA 6 ALA 9 -0.53404 9 ALA 7 ALA 9 -1.26236 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 10 D 12 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.8380165604678 VDW energy between peptide-group centers: -17.9975699494861 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.69193 2 ALA 3 ALA 5 -1.18126 3 ALA 3 ALA 6 -0.30241 4 ALA 4 ALA 6 -1.04408 5 ALA 5 ALA 7 -1.16082 6 ALA 5 ALA 8 -0.31027 7 ALA 6 ALA 8 -1.15762 8 ALA 6 ALA 9 -0.36577 9 ALA 7 ALA 9 -1.08943 10 ALA 8 ALA 10 -0.64881 11 ALA 15 ALA 17 -0.60754 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.69193 2 ALA 3 ALA 5 -1.18126 3 ALA 3 ALA 6 -0.30241 4 ALA 4 ALA 6 -1.04408 5 ALA 5 ALA 7 -1.16082 6 ALA 5 ALA 8 -0.31027 7 ALA 6 ALA 8 -1.15762 8 ALA 6 ALA 9 -0.36577 9 ALA 7 ALA 9 -1.08943 10 ALA 8 ALA 10 -0.64881 11 ALA 15 ALA 17 -0.60754 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 11 ALA 13 17 D 12 ALA 14 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.68574813673251 VDW energy between peptide-group centers: -17.6701143295045 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.59334 2 ALA 3 ALA 5 -1.15523 3 ALA 4 ALA 6 -0.73076 4 ALA 5 ALA 7 -0.69626 5 ALA 6 ALA 8 -0.95694 6 ALA 7 ALA 9 -1.20663 7 ALA 7 ALA 10 -0.39693 8 ALA 8 ALA 10 -0.97068 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.59334 2 ALA 3 ALA 5 -1.15523 3 ALA 4 ALA 6 -0.73076 4 ALA 5 ALA 7 -0.69626 5 ALA 6 ALA 8 -0.95694 6 ALA 7 ALA 9 -1.20663 7 ALA 7 ALA 10 -0.39693 8 ALA 8 ALA 10 -0.97068 UNRES seq: Velocities reset to random values, time 741.73 Momenta zeroed out, time 741.73 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 D 12 ALA 14 17 ALA 15 ALA 17 18 ALA 15 ALA 18 19 ALA 16 ALA 18 20 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.6784061642153 VDW energy between peptide-group centers: -18.0601439450261 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.53256 2 ALA 3 ALA 5 -1.46601 3 ALA 3 ALA 6 -0.47256 4 ALA 4 ALA 6 -1.00630 5 ALA 5 ALA 7 -0.90604 6 ALA 6 ALA 8 -0.93746 7 ALA 7 ALA 9 -0.92526 8 ALA 7 ALA 10 -0.33237 9 ALA 8 ALA 10 -1.01302 10 ALA 16 ALA 18 -0.58167 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.53256 2 ALA 3 ALA 5 -1.46601 3 ALA 3 ALA 6 -0.47256 4 ALA 4 ALA 6 -1.00630 5 ALA 5 ALA 7 -0.90604 6 ALA 6 ALA 8 -0.93746 7 ALA 7 ALA 9 -0.92526 8 ALA 7 ALA 10 -0.33237 9 ALA 8 ALA 10 -1.01302 10 ALA 16 ALA 18 -0.58167 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 D 12 ALA 14 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.5837565525858 VDW energy between peptide-group centers: -18.2347321095041 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60104 2 ALA 3 ALA 5 -1.41567 3 ALA 3 ALA 6 -0.69699 4 ALA 4 ALA 6 -1.27632 5 ALA 4 ALA 7 -0.50237 6 ALA 5 ALA 7 -1.29181 7 ALA 5 ALA 8 -0.44150 8 ALA 6 ALA 8 -1.31552 9 ALA 7 ALA 9 -0.87569 10 ALA 8 ALA 10 -0.70749 11 ALA 15 ALA 17 -0.62245 12 ALA 15 ALA 18 -0.38105 13 ALA 16 ALA 18 -0.51463 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60104 2 ALA 3 ALA 5 -1.41567 3 ALA 3 ALA 6 -0.69699 4 ALA 4 ALA 6 -1.27632 5 ALA 4 ALA 7 -0.50237 6 ALA 5 ALA 7 -1.29181 7 ALA 5 ALA 8 -0.44150 8 ALA 6 ALA 8 -1.31552 9 ALA 7 ALA 9 -0.87569 10 ALA 8 ALA 10 -0.70749 11 ALA 15 ALA 17 -0.62245 12 ALA 15 ALA 18 -0.38105 13 ALA 16 ALA 18 -0.51463 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 14 17 ALA 9 ALA 11 18 ALA 9 ALA 13 19 ALA 9 ALA 14 20 ALA 10 D 12 21 ALA 10 ALA 13 22 ALA 11 ALA 13 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 15 ALA 17 26 ALA 16 ALA 18 Hairpins: ALA 8 ALA 9 ALA 10 ALA 14 ALA 13 D 12 Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.1116634393801 VDW energy between peptide-group centers: -19.9949996181683 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.67652 2 ALA 3 ALA 6 -0.32901 3 ALA 4 ALA 6 -1.28301 4 ALA 4 ALA 7 -0.79607 5 ALA 5 ALA 7 -1.27299 6 ALA 5 ALA 8 -0.86797 7 ALA 6 ALA 8 -1.51087 8 ALA 6 ALA 9 -0.52116 9 ALA 7 ALA 9 -0.92826 10 ALA 8 ALA 10 -0.54482 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.67652 2 ALA 3 ALA 6 -0.32901 3 ALA 4 ALA 6 -1.28301 4 ALA 4 ALA 7 -0.79607 5 ALA 5 ALA 7 -1.27299 6 ALA 5 ALA 8 -0.86797 7 ALA 6 ALA 8 -1.51087 8 ALA 6 ALA 9 -0.52116 9 ALA 7 ALA 9 -0.92826 10 ALA 8 ALA 10 -0.54482 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 11 ALA 13 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.0098055414120 VDW energy between peptide-group centers: -16.2845921944170 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.00830 2 ALA 4 ALA 6 -0.87723 3 ALA 4 ALA 7 -0.34765 4 ALA 5 ALA 7 -1.20093 5 ALA 5 ALA 8 -0.55574 6 ALA 6 ALA 8 -1.28748 7 ALA 6 ALA 9 -0.54922 8 ALA 7 ALA 9 -1.40173 9 ALA 8 ALA 10 -0.66120 10 ALA 15 ALA 17 -0.87806 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.00830 2 ALA 4 ALA 6 -0.87723 3 ALA 4 ALA 7 -0.34765 4 ALA 5 ALA 7 -1.20093 5 ALA 5 ALA 8 -0.55574 6 ALA 6 ALA 8 -1.28748 7 ALA 6 ALA 9 -0.54922 8 ALA 7 ALA 9 -1.40173 9 ALA 8 ALA 10 -0.66120 10 ALA 15 ALA 17 -0.87806 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.2937359435057 VDW energy between peptide-group centers: -15.6418734963052 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.51591 2 ALA 3 ALA 6 -0.54096 3 ALA 4 ALA 6 -1.16304 4 ALA 5 ALA 7 -0.74783 5 ALA 6 ALA 8 -1.19619 6 ALA 7 ALA 9 -0.62295 7 ALA 8 ALA 10 -0.93558 8 ALA 15 ALA 17 -1.17195 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.51591 2 ALA 3 ALA 6 -0.54096 3 ALA 4 ALA 6 -1.16304 4 ALA 5 ALA 7 -0.74783 5 ALA 6 ALA 8 -1.19619 6 ALA 7 ALA 9 -0.62295 7 ALA 8 ALA 10 -0.93558 8 ALA 15 ALA 17 -1.17195 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 15 ALA 17 18 ALA 15 ALA 18 19 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.8822242446378 VDW energy between peptide-group centers: -16.2525494405628 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.65227 2 ALA 3 ALA 6 -0.76842 3 ALA 4 ALA 6 -1.18551 4 ALA 5 ALA 7 -0.93168 5 ALA 5 ALA 8 -0.30400 6 ALA 6 ALA 8 -1.15358 7 ALA 7 ALA 9 -0.85510 8 ALA 8 ALA 10 -0.79324 9 ALA 15 ALA 17 -0.71117 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.65227 2 ALA 3 ALA 6 -0.76842 3 ALA 4 ALA 6 -1.18551 4 ALA 5 ALA 7 -0.93168 5 ALA 5 ALA 8 -0.30400 6 ALA 6 ALA 8 -1.15358 7 ALA 7 ALA 9 -0.85510 8 ALA 8 ALA 10 -0.79324 9 ALA 15 ALA 17 -0.71117 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8459328162320 VDW energy between peptide-group centers: -16.5998665568872 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.25835 2 ALA 3 ALA 6 -0.76962 3 ALA 4 ALA 6 -1.55822 4 ALA 4 ALA 7 -0.81657 5 ALA 5 ALA 7 -1.33602 6 ALA 5 ALA 8 -0.55494 7 ALA 6 ALA 8 -1.16481 8 ALA 6 ALA 9 -0.64913 9 ALA 7 ALA 9 -1.25849 10 ALA 8 ALA 10 -0.55111 11 ALA 14 ALA 16 -0.65532 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.25835 2 ALA 3 ALA 6 -0.76962 3 ALA 4 ALA 6 -1.55822 4 ALA 4 ALA 7 -0.81657 5 ALA 5 ALA 7 -1.33602 6 ALA 5 ALA 8 -0.55494 7 ALA 6 ALA 8 -1.16481 8 ALA 6 ALA 9 -0.64913 9 ALA 7 ALA 9 -1.25849 10 ALA 8 ALA 10 -0.55111 11 ALA 14 ALA 16 -0.65532 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 15 ALA 17 24 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.9719667796088 VDW energy between peptide-group centers: -18.4164098798409 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.99923 2 ALA 3 ALA 6 -0.44266 3 ALA 4 ALA 6 -1.14603 4 ALA 4 ALA 7 -0.60969 5 ALA 5 ALA 7 -1.18731 6 ALA 5 ALA 8 -0.56627 7 ALA 6 ALA 8 -1.10102 8 ALA 6 ALA 9 -0.62670 9 ALA 7 ALA 9 -1.25008 10 ALA 7 ALA 10 -0.35387 11 ALA 8 ALA 10 -0.84253 12 ALA 14 ALA 16 -0.84169 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.99923 2 ALA 3 ALA 6 -0.44266 3 ALA 4 ALA 6 -1.14603 4 ALA 4 ALA 7 -0.60969 5 ALA 5 ALA 7 -1.18731 6 ALA 5 ALA 8 -0.56627 7 ALA 6 ALA 8 -1.10102 8 ALA 6 ALA 9 -0.62670 9 ALA 7 ALA 9 -1.25008 10 ALA 7 ALA 10 -0.35387 11 ALA 8 ALA 10 -0.84253 12 ALA 14 ALA 16 -0.84169 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 D 12 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 10 D 12 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 15 ALA 17 25 ALA 16 ALA 18 26 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.4826314307108 VDW energy between peptide-group centers: -14.8277596084760 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.47114 2 ALA 3 ALA 6 -0.55830 3 ALA 4 ALA 6 -1.29734 4 ALA 4 ALA 7 -0.62293 5 ALA 5 ALA 7 -1.53704 6 ALA 5 ALA 8 -0.68820 7 ALA 6 ALA 8 -1.39221 8 ALA 6 ALA 9 -0.41537 9 ALA 7 ALA 9 -1.05799 10 ALA 8 ALA 10 -0.86757 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.47114 2 ALA 3 ALA 6 -0.55830 3 ALA 4 ALA 6 -1.29734 4 ALA 4 ALA 7 -0.62293 5 ALA 5 ALA 7 -1.53704 6 ALA 5 ALA 8 -0.68820 7 ALA 6 ALA 8 -1.39221 8 ALA 6 ALA 9 -0.41537 9 ALA 7 ALA 9 -1.05799 10 ALA 8 ALA 10 -0.86757 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 8 D 12 16 ALA 8 ALA 13 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.9426069641369 VDW energy between peptide-group centers: -16.4545234257369 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52113 2 ALA 3 ALA 5 -0.80307 3 ALA 3 ALA 6 -0.39633 4 ALA 4 ALA 6 -1.40605 5 ALA 4 ALA 7 -0.44946 6 ALA 5 ALA 7 -1.02433 7 ALA 6 ALA 8 -1.22906 8 ALA 6 ALA 9 -0.35832 9 ALA 7 ALA 9 -1.07072 10 ALA 7 ALA 10 -0.34527 11 ALA 8 ALA 10 -0.92289 12 ALA 14 ALA 16 -0.91854 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52113 2 ALA 3 ALA 5 -0.80307 3 ALA 3 ALA 6 -0.39633 4 ALA 4 ALA 6 -1.40605 5 ALA 4 ALA 7 -0.44946 6 ALA 5 ALA 7 -1.02433 7 ALA 6 ALA 8 -1.22906 8 ALA 6 ALA 9 -0.35832 9 ALA 7 ALA 9 -1.07072 10 ALA 7 ALA 10 -0.34527 11 ALA 8 ALA 10 -0.92289 12 ALA 14 ALA 16 -0.91854 Helix 1 5 11 UNRES seq: helix 6 12 Velocities reset to random values, time 833.86 Momenta zeroed out, time 833.86 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 10 D 12 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8665827736431 VDW energy between peptide-group centers: -15.7853871447251 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52910 2 ALA 3 ALA 5 -1.18831 3 ALA 3 ALA 6 -0.61680 4 ALA 4 ALA 6 -1.39757 5 ALA 4 ALA 7 -0.88047 6 ALA 5 ALA 7 -1.50214 7 ALA 5 ALA 8 -0.36545 8 ALA 6 ALA 8 -0.87881 9 ALA 6 ALA 9 -0.42390 10 ALA 7 ALA 9 -1.63417 11 ALA 7 ALA 10 -0.44738 12 ALA 8 ALA 10 -0.76464 13 ALA 14 ALA 16 -0.63920 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52910 2 ALA 3 ALA 5 -1.18831 3 ALA 3 ALA 6 -0.61680 4 ALA 4 ALA 6 -1.39757 5 ALA 4 ALA 7 -0.88047 6 ALA 5 ALA 7 -1.50214 7 ALA 5 ALA 8 -0.36545 8 ALA 6 ALA 8 -0.87881 9 ALA 6 ALA 9 -0.42390 10 ALA 7 ALA 9 -1.63417 11 ALA 7 ALA 10 -0.44738 12 ALA 8 ALA 10 -0.76464 13 ALA 14 ALA 16 -0.63920 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 6 ALA 10 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 D 12 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 10 D 12 22 ALA 14 ALA 16 23 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6576917652262 VDW energy between peptide-group centers: -15.5039928075126 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.35211 2 ALA 3 ALA 6 -0.69243 3 ALA 4 ALA 6 -1.18860 4 ALA 4 ALA 7 -0.32122 5 ALA 5 ALA 7 -0.90368 6 ALA 5 ALA 8 -0.69820 7 ALA 6 ALA 8 -1.80749 8 ALA 6 ALA 9 -0.67016 9 ALA 7 ALA 9 -0.87074 10 ALA 7 ALA 10 -0.41880 11 ALA 8 ALA 10 -1.35201 12 ALA 14 ALA 16 -0.62646 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.35211 2 ALA 3 ALA 6 -0.69243 3 ALA 4 ALA 6 -1.18860 4 ALA 4 ALA 7 -0.32122 5 ALA 5 ALA 7 -0.90368 6 ALA 5 ALA 8 -0.69820 7 ALA 6 ALA 8 -1.80749 8 ALA 6 ALA 9 -0.67016 9 ALA 7 ALA 9 -0.87074 10 ALA 7 ALA 10 -0.41880 11 ALA 8 ALA 10 -1.35201 12 ALA 14 ALA 16 -0.62646 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 6 ALA 10 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 10 D 12 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 15 ALA 17 24 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.4115053052908 VDW energy between peptide-group centers: -15.4958224193552 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.26512 2 ALA 3 ALA 6 -0.36621 3 ALA 4 ALA 6 -0.91191 4 ALA 4 ALA 7 -0.33012 5 ALA 5 ALA 7 -1.22212 6 ALA 5 ALA 8 -0.56716 7 ALA 6 ALA 8 -1.28617 8 ALA 6 ALA 9 -0.90743 9 ALA 7 ALA 9 -1.51924 10 ALA 7 ALA 10 -0.45725 11 ALA 8 ALA 10 -0.74294 12 ALA 14 ALA 16 -1.26569 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.26512 2 ALA 3 ALA 6 -0.36621 3 ALA 4 ALA 6 -0.91191 4 ALA 4 ALA 7 -0.33012 5 ALA 5 ALA 7 -1.22212 6 ALA 5 ALA 8 -0.56716 7 ALA 6 ALA 8 -1.28617 8 ALA 6 ALA 9 -0.90743 9 ALA 7 ALA 9 -1.51924 10 ALA 7 ALA 10 -0.45725 11 ALA 8 ALA 10 -0.74294 12 ALA 14 ALA 16 -1.26569 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 17 ALA 19 20 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0093330269476 VDW energy between peptide-group centers: -13.7582510943297 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60204 2 ALA 3 ALA 5 -1.56685 3 ALA 3 ALA 6 -0.73859 4 ALA 4 ALA 6 -1.56491 5 ALA 4 ALA 7 -0.60243 6 ALA 5 ALA 7 -1.20987 7 ALA 5 ALA 8 -0.40412 8 ALA 6 ALA 8 -1.07982 9 ALA 6 ALA 9 -0.44630 10 ALA 7 ALA 9 -1.30219 11 ALA 8 ALA 10 -0.71532 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60204 2 ALA 3 ALA 5 -1.56685 3 ALA 3 ALA 6 -0.73859 4 ALA 4 ALA 6 -1.56491 5 ALA 4 ALA 7 -0.60243 6 ALA 5 ALA 7 -1.20987 7 ALA 5 ALA 8 -0.40412 8 ALA 6 ALA 8 -1.07982 9 ALA 6 ALA 9 -0.44630 10 ALA 7 ALA 9 -1.30219 11 ALA 8 ALA 10 -0.71532 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.77454864167990 VDW energy between peptide-group centers: -17.5644919632175 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.55660 2 ALA 3 ALA 5 -0.99287 3 ALA 3 ALA 6 -0.57201 4 ALA 4 ALA 6 -1.29559 5 ALA 4 ALA 7 -0.61325 6 ALA 5 ALA 7 -1.02242 7 ALA 5 ALA 8 -0.41068 8 ALA 6 ALA 8 -1.11067 9 ALA 7 ALA 9 -0.59351 10 ALA 8 ALA 10 -0.60069 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.55660 2 ALA 3 ALA 5 -0.99287 3 ALA 3 ALA 6 -0.57201 4 ALA 4 ALA 6 -1.29559 5 ALA 4 ALA 7 -0.61325 6 ALA 5 ALA 7 -1.02242 7 ALA 5 ALA 8 -0.41068 8 ALA 6 ALA 8 -1.11067 9 ALA 7 ALA 9 -0.59351 10 ALA 8 ALA 10 -0.60069 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.3106056919355 VDW energy between peptide-group centers: -14.6094884854136 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.55318 2 ALA 3 ALA 5 -1.28425 3 ALA 3 ALA 6 -0.40789 4 ALA 4 ALA 6 -1.31598 5 ALA 4 ALA 7 -0.50443 6 ALA 5 ALA 7 -1.51667 7 ALA 5 ALA 8 -0.66966 8 ALA 6 ALA 8 -1.19295 9 ALA 7 ALA 9 -0.67339 10 ALA 8 ALA 10 -0.82140 11 ALA 15 ALA 17 -0.71405 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.55318 2 ALA 3 ALA 5 -1.28425 3 ALA 3 ALA 6 -0.40789 4 ALA 4 ALA 6 -1.31598 5 ALA 4 ALA 7 -0.50443 6 ALA 5 ALA 7 -1.51667 7 ALA 5 ALA 8 -0.66966 8 ALA 6 ALA 8 -1.19295 9 ALA 7 ALA 9 -0.67339 10 ALA 8 ALA 10 -0.82140 11 ALA 15 ALA 17 -0.71405 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 11 ALA 13 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.45296895398108 VDW energy between peptide-group centers: -16.1683899229931 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.68600 2 ALA 3 ALA 5 -1.39413 3 ALA 4 ALA 6 -0.74697 4 ALA 5 ALA 7 -1.09772 5 ALA 5 ALA 8 -0.46305 6 ALA 6 ALA 8 -1.00400 7 ALA 7 ALA 9 -0.82121 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.68600 2 ALA 3 ALA 5 -1.39413 3 ALA 4 ALA 6 -0.74697 4 ALA 5 ALA 7 -1.09772 5 ALA 5 ALA 8 -0.46305 6 ALA 6 ALA 8 -1.00400 7 ALA 7 ALA 9 -0.82121 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 D 12 ALA 14 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 15 ALA 17 26 ALA 16 ALA 18 27 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.0296659982359 VDW energy between peptide-group centers: -14.9145661685196 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.84508 2 ALA 2 ALA 5 -0.40855 3 ALA 3 ALA 5 -1.38417 4 ALA 3 ALA 6 -0.62195 5 ALA 4 ALA 6 -1.14612 6 ALA 4 ALA 7 -0.60323 7 ALA 5 ALA 7 -1.75344 8 ALA 5 ALA 8 -0.75307 9 ALA 6 ALA 8 -1.39829 10 ALA 6 ALA 9 -0.60799 11 ALA 7 ALA 9 -1.30373 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.84508 2 ALA 2 ALA 5 -0.40855 3 ALA 3 ALA 5 -1.38417 4 ALA 3 ALA 6 -0.62195 5 ALA 4 ALA 6 -1.14612 6 ALA 4 ALA 7 -0.60323 7 ALA 5 ALA 7 -1.75344 8 ALA 5 ALA 8 -0.75307 9 ALA 6 ALA 8 -1.39829 10 ALA 6 ALA 9 -0.60799 11 ALA 7 ALA 9 -1.30373 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 10 D 12 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 15 ALA 17 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.5827804715884 VDW energy between peptide-group centers: -18.0996890501293 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.69886 2 ALA 2 ALA 5 -0.31265 3 ALA 3 ALA 5 -1.35727 4 ALA 3 ALA 6 -0.76473 5 ALA 4 ALA 6 -1.14721 6 ALA 4 ALA 7 -0.68593 7 ALA 5 ALA 7 -1.36685 8 ALA 5 ALA 8 -0.56459 9 ALA 6 ALA 8 -1.10801 10 ALA 6 ALA 9 -0.71405 11 ALA 7 ALA 9 -1.29383 12 ALA 14 ALA 16 -0.54695 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.69886 2 ALA 2 ALA 5 -0.31265 3 ALA 3 ALA 5 -1.35727 4 ALA 3 ALA 6 -0.76473 5 ALA 4 ALA 6 -1.14721 6 ALA 4 ALA 7 -0.68593 7 ALA 5 ALA 7 -1.36685 8 ALA 5 ALA 8 -0.56459 9 ALA 6 ALA 8 -1.10801 10 ALA 6 ALA 9 -0.71405 11 ALA 7 ALA 9 -1.29383 12 ALA 14 ALA 16 -0.54695 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 10 D 12 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 15 ALA 17 26 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.4828193599455 VDW energy between peptide-group centers: -17.2378961005364 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.55148 2 ALA 2 ALA 5 -0.30671 3 ALA 3 ALA 5 -1.46505 4 ALA 3 ALA 6 -0.66980 5 ALA 4 ALA 6 -0.97390 6 ALA 4 ALA 7 -0.43488 7 ALA 5 ALA 7 -1.49410 8 ALA 5 ALA 8 -0.60853 9 ALA 6 ALA 8 -1.36024 10 ALA 6 ALA 9 -0.58297 11 ALA 7 ALA 9 -1.25646 12 ALA 7 ALA 10 -0.50534 13 ALA 8 ALA 10 -1.08873 14 ALA 14 ALA 16 -0.90831 15 ALA 15 ALA 17 -0.78866 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.55148 2 ALA 2 ALA 5 -0.30671 3 ALA 3 ALA 5 -1.46505 4 ALA 3 ALA 6 -0.66980 5 ALA 4 ALA 6 -0.97390 6 ALA 4 ALA 7 -0.43488 7 ALA 5 ALA 7 -1.49410 8 ALA 5 ALA 8 -0.60853 9 ALA 6 ALA 8 -1.36024 10 ALA 6 ALA 9 -0.58297 11 ALA 7 ALA 9 -1.25646 12 ALA 7 ALA 10 -0.50534 13 ALA 8 ALA 10 -1.08873 14 ALA 14 ALA 16 -0.90831 15 ALA 15 ALA 17 -0.78866 Helix 1 1 11 UNRES seq: helix 2 12 Velocities reset to random values, time 929.30 Momenta zeroed out, time 929.30 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 13 ALA 16 20 ALA 14 ALA 16 21 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.1548083577334 VDW energy between peptide-group centers: -16.0902093209974 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.92098 2 ALA 3 ALA 5 -1.04433 3 ALA 3 ALA 6 -0.55881 4 ALA 4 ALA 6 -1.57033 5 ALA 4 ALA 7 -0.74029 6 ALA 5 ALA 7 -1.28586 7 ALA 5 ALA 8 -0.62833 8 ALA 6 ALA 8 -1.51119 9 ALA 6 ALA 9 -0.45770 10 ALA 7 ALA 9 -0.90485 11 ALA 7 ALA 10 -0.35974 12 ALA 8 ALA 10 -1.01957 13 ALA 13 ALA 15 -1.05047 14 ALA 14 ALA 16 -0.61221 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.92098 2 ALA 3 ALA 5 -1.04433 3 ALA 3 ALA 6 -0.55881 4 ALA 4 ALA 6 -1.57033 5 ALA 4 ALA 7 -0.74029 6 ALA 5 ALA 7 -1.28586 7 ALA 5 ALA 8 -0.62833 8 ALA 6 ALA 8 -1.51119 9 ALA 6 ALA 9 -0.45770 10 ALA 7 ALA 9 -0.90485 11 ALA 7 ALA 10 -0.35974 12 ALA 8 ALA 10 -1.01957 13 ALA 13 ALA 15 -1.05047 14 ALA 14 ALA 16 -0.61221 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 13 ALA 15 21 ALA 13 ALA 16 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 15 ALA 17 25 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.1633748808014 VDW energy between peptide-group centers: -14.1868609184934 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.58288 2 ALA 3 ALA 6 -0.68879 3 ALA 4 ALA 6 -1.16145 4 ALA 4 ALA 7 -0.51602 5 ALA 5 ALA 7 -1.45937 6 ALA 5 ALA 8 -0.65831 7 ALA 6 ALA 8 -1.35309 8 ALA 6 ALA 9 -0.53239 9 ALA 7 ALA 9 -1.18467 10 ALA 8 ALA 10 -0.53686 11 ALA 14 ALA 16 -1.82233 12 ALA 15 ALA 17 -0.55616 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.58288 2 ALA 3 ALA 6 -0.68879 3 ALA 4 ALA 6 -1.16145 4 ALA 4 ALA 7 -0.51602 5 ALA 5 ALA 7 -1.45937 6 ALA 5 ALA 8 -0.65831 7 ALA 6 ALA 8 -1.35309 8 ALA 6 ALA 9 -0.53239 9 ALA 7 ALA 9 -1.18467 10 ALA 8 ALA 10 -0.53686 11 ALA 14 ALA 16 -1.82233 12 ALA 15 ALA 17 -0.55616 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.1619097393552 VDW energy between peptide-group centers: -16.3417396228499 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.33640 2 ALA 3 ALA 6 -0.64058 3 ALA 4 ALA 6 -1.18019 4 ALA 4 ALA 7 -0.42623 5 ALA 5 ALA 7 -1.02279 6 ALA 5 ALA 8 -0.72998 7 ALA 6 ALA 8 -1.58909 8 ALA 6 ALA 9 -0.54517 9 ALA 7 ALA 9 -0.89152 10 ALA 14 ALA 16 -1.10357 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.33640 2 ALA 3 ALA 6 -0.64058 3 ALA 4 ALA 6 -1.18019 4 ALA 4 ALA 7 -0.42623 5 ALA 5 ALA 7 -1.02279 6 ALA 5 ALA 8 -0.72998 7 ALA 6 ALA 8 -1.58909 8 ALA 6 ALA 9 -0.54517 9 ALA 7 ALA 9 -0.89152 10 ALA 14 ALA 16 -1.10357 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3053824859286 VDW energy between peptide-group centers: -15.3689859610158 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.51090 2 ALA 3 ALA 5 -1.09453 3 ALA 3 ALA 6 -0.55250 4 ALA 4 ALA 6 -1.34349 5 ALA 4 ALA 7 -0.64739 6 ALA 5 ALA 7 -1.30607 7 ALA 5 ALA 8 -0.79868 8 ALA 6 ALA 8 -1.65686 9 ALA 6 ALA 9 -0.47375 10 ALA 7 ALA 9 -0.87552 11 ALA 14 ALA 16 -1.08020 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.51090 2 ALA 3 ALA 5 -1.09453 3 ALA 3 ALA 6 -0.55250 4 ALA 4 ALA 6 -1.34349 5 ALA 4 ALA 7 -0.64739 6 ALA 5 ALA 7 -1.30607 7 ALA 5 ALA 8 -0.79868 8 ALA 6 ALA 8 -1.65686 9 ALA 6 ALA 9 -0.47375 10 ALA 7 ALA 9 -0.87552 11 ALA 14 ALA 16 -1.08020 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 10 D 12 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 13 ALA 16 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 15 ALA 17 26 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.2765291548318 VDW energy between peptide-group centers: -15.4034391897209 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.50591 2 ALA 3 ALA 5 -1.43484 3 ALA 3 ALA 6 -0.57482 4 ALA 4 ALA 6 -1.41769 5 ALA 4 ALA 7 -0.67512 6 ALA 5 ALA 7 -1.33424 7 ALA 5 ALA 8 -0.47724 8 ALA 6 ALA 8 -0.93255 9 ALA 7 ALA 9 -0.60115 10 ALA 14 ALA 16 -1.13802 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.50591 2 ALA 3 ALA 5 -1.43484 3 ALA 3 ALA 6 -0.57482 4 ALA 4 ALA 6 -1.41769 5 ALA 4 ALA 7 -0.67512 6 ALA 5 ALA 7 -1.33424 7 ALA 5 ALA 8 -0.47724 8 ALA 6 ALA 8 -0.93255 9 ALA 7 ALA 9 -0.60115 10 ALA 14 ALA 16 -1.13802 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 13 ALA 16 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 15 ALA 17 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8123584372927 VDW energy between peptide-group centers: -16.8610263173642 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.58032 2 ALA 3 ALA 5 -0.97641 3 ALA 3 ALA 6 -0.49829 4 ALA 4 ALA 6 -1.71118 5 ALA 4 ALA 7 -0.65366 6 ALA 5 ALA 7 -1.03601 7 ALA 5 ALA 8 -0.42784 8 ALA 6 ALA 8 -1.33768 9 ALA 7 ALA 9 -0.77024 10 ALA 8 ALA 10 -0.56355 11 ALA 13 ALA 15 -0.57887 12 ALA 14 ALA 16 -1.20323 13 ALA 14 ALA 17 -0.43881 14 ALA 15 ALA 17 -0.71189 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.58032 2 ALA 3 ALA 5 -0.97641 3 ALA 3 ALA 6 -0.49829 4 ALA 4 ALA 6 -1.71118 5 ALA 4 ALA 7 -0.65366 6 ALA 5 ALA 7 -1.03601 7 ALA 5 ALA 8 -0.42784 8 ALA 6 ALA 8 -1.33768 9 ALA 7 ALA 9 -0.77024 10 ALA 8 ALA 10 -0.56355 11 ALA 13 ALA 15 -0.57887 12 ALA 14 ALA 16 -1.20323 13 ALA 14 ALA 17 -0.43881 14 ALA 15 ALA 17 -0.71189 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 13 ALA 15 19 ALA 13 ALA 16 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 15 ALA 17 23 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.9722244274462 VDW energy between peptide-group centers: -18.1521731211490 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.12951 2 ALA 3 ALA 6 -0.52516 3 ALA 4 ALA 6 -1.35241 4 ALA 4 ALA 7 -0.64270 5 ALA 5 ALA 7 -1.22200 6 ALA 5 ALA 8 -0.59373 7 ALA 6 ALA 8 -1.19107 8 ALA 6 ALA 9 -0.36260 9 ALA 7 ALA 9 -0.98477 10 ALA 8 ALA 10 -0.99954 11 ALA 13 ALA 15 -0.77768 12 ALA 13 ALA 16 -0.38960 13 ALA 14 ALA 16 -1.35292 14 ALA 15 ALA 17 -0.53695 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.12951 2 ALA 3 ALA 6 -0.52516 3 ALA 4 ALA 6 -1.35241 4 ALA 4 ALA 7 -0.64270 5 ALA 5 ALA 7 -1.22200 6 ALA 5 ALA 8 -0.59373 7 ALA 6 ALA 8 -1.19107 8 ALA 6 ALA 9 -0.36260 9 ALA 7 ALA 9 -0.98477 10 ALA 8 ALA 10 -0.99954 11 ALA 13 ALA 15 -0.77768 12 ALA 13 ALA 16 -0.38960 13 ALA 14 ALA 16 -1.35292 14 ALA 15 ALA 17 -0.53695 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 13 ALA 16 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.2885508334881 VDW energy between peptide-group centers: -19.5520743005101 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52754 2 ALA 3 ALA 5 -1.11415 3 ALA 3 ALA 6 -0.56993 4 ALA 4 ALA 6 -1.21082 5 ALA 4 ALA 7 -0.53736 6 ALA 5 ALA 7 -1.15268 7 ALA 5 ALA 8 -0.67358 8 ALA 6 ALA 8 -1.48708 9 ALA 6 ALA 9 -0.99292 10 ALA 7 ALA 9 -1.24659 11 ALA 7 ALA 10 -0.40188 12 ALA 8 ALA 10 -0.77086 13 ALA 13 ALA 15 -0.67423 14 ALA 14 ALA 16 -1.28884 15 ALA 14 ALA 17 -0.39442 16 ALA 15 ALA 17 -0.67909 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52754 2 ALA 3 ALA 5 -1.11415 3 ALA 3 ALA 6 -0.56993 4 ALA 4 ALA 6 -1.21082 5 ALA 4 ALA 7 -0.53736 6 ALA 5 ALA 7 -1.15268 7 ALA 5 ALA 8 -0.67358 8 ALA 6 ALA 8 -1.48708 9 ALA 6 ALA 9 -0.99292 10 ALA 7 ALA 9 -1.24659 11 ALA 7 ALA 10 -0.40188 12 ALA 8 ALA 10 -0.77086 13 ALA 13 ALA 15 -0.67423 14 ALA 14 ALA 16 -1.28884 15 ALA 14 ALA 17 -0.39442 16 ALA 15 ALA 17 -0.67909 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 13 ALA 16 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 14 ALA 18 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 16 ALA 18 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.7339357304811 VDW energy between peptide-group centers: -18.3013835540013 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.65073 2 ALA 3 ALA 6 -0.83771 3 ALA 4 ALA 6 -1.25439 4 ALA 4 ALA 7 -0.44178 5 ALA 5 ALA 7 -1.13704 6 ALA 5 ALA 8 -0.43743 7 ALA 6 ALA 8 -1.08357 8 ALA 6 ALA 9 -0.76949 9 ALA 7 ALA 9 -1.59435 10 ALA 7 ALA 10 -0.30125 11 ALA 8 ALA 10 -0.62666 12 ALA 13 ALA 15 -0.66868 13 ALA 14 ALA 16 -0.62140 14 ALA 15 ALA 17 -1.05349 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.65073 2 ALA 3 ALA 6 -0.83771 3 ALA 4 ALA 6 -1.25439 4 ALA 4 ALA 7 -0.44178 5 ALA 5 ALA 7 -1.13704 6 ALA 5 ALA 8 -0.43743 7 ALA 6 ALA 8 -1.08357 8 ALA 6 ALA 9 -0.76949 9 ALA 7 ALA 9 -1.59435 10 ALA 7 ALA 10 -0.30125 11 ALA 8 ALA 10 -0.62666 12 ALA 13 ALA 15 -0.66868 13 ALA 14 ALA 16 -0.62140 14 ALA 15 ALA 17 -1.05349 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.2457648348581 VDW energy between peptide-group centers: -17.8951114208915 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.81421 2 ALA 3 ALA 5 -0.96905 3 ALA 3 ALA 6 -0.50519 4 ALA 4 ALA 6 -1.48237 5 ALA 4 ALA 7 -0.33217 6 ALA 5 ALA 7 -0.78038 7 ALA 5 ALA 8 -0.37321 8 ALA 6 ALA 8 -2.02986 9 ALA 6 ALA 9 -0.66262 10 ALA 7 ALA 9 -1.14327 11 ALA 8 ALA 10 -0.61119 12 ALA 13 ALA 15 -0.50976 13 ALA 14 ALA 16 -0.61345 14 ALA 15 ALA 17 -0.90337 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.81421 2 ALA 3 ALA 5 -0.96905 3 ALA 3 ALA 6 -0.50519 4 ALA 4 ALA 6 -1.48237 5 ALA 4 ALA 7 -0.33217 6 ALA 5 ALA 7 -0.78038 7 ALA 5 ALA 8 -0.37321 8 ALA 6 ALA 8 -2.02986 9 ALA 6 ALA 9 -0.66262 10 ALA 7 ALA 9 -1.14327 11 ALA 8 ALA 10 -0.61119 12 ALA 13 ALA 15 -0.50976 13 ALA 14 ALA 16 -0.61345 14 ALA 15 ALA 17 -0.90337 Helix 1 2 10 UNRES seq: helix 3 11 Velocities reset to random values, time 1025.56 Momenta zeroed out, time 1025.56 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 11 ALA 13 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 13 ALA 16 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 17 ALA 19 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.4465057978984 VDW energy between peptide-group centers: -18.9767433811187 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.01859 2 ALA 4 ALA 6 -0.98896 3 ALA 4 ALA 7 -0.43741 4 ALA 5 ALA 7 -1.74130 5 ALA 5 ALA 8 -0.59467 6 ALA 6 ALA 8 -1.25369 7 ALA 6 ALA 9 -0.48799 8 ALA 7 ALA 9 -1.30310 9 ALA 14 ALA 16 -0.96291 10 ALA 14 ALA 18 -0.32240 11 ALA 18 ALA 20 -0.58134 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.01859 2 ALA 4 ALA 6 -0.98896 3 ALA 4 ALA 7 -0.43741 4 ALA 5 ALA 7 -1.74130 5 ALA 5 ALA 8 -0.59467 6 ALA 6 ALA 8 -1.25369 7 ALA 6 ALA 9 -0.48799 8 ALA 7 ALA 9 -1.30310 9 ALA 14 ALA 16 -0.96291 10 ALA 14 ALA 18 -0.32240 11 ALA 18 ALA 20 -0.58134 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 13 ALA 16 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.0544625133898 VDW energy between peptide-group centers: -19.3092469115973 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.08196 2 ALA 3 ALA 5 -1.08150 3 ALA 3 ALA 6 -0.50762 4 ALA 4 ALA 6 -1.59581 5 ALA 4 ALA 7 -0.41433 6 ALA 5 ALA 7 -0.85646 7 ALA 5 ALA 8 -0.36443 8 ALA 6 ALA 8 -1.57580 9 ALA 6 ALA 9 -0.57510 10 ALA 7 ALA 9 -1.22636 11 ALA 7 ALA 10 -0.41514 12 ALA 8 ALA 10 -1.31198 13 ALA 13 ALA 15 -0.61996 14 ALA 14 ALA 16 -0.89582 15 ALA 15 ALA 17 -0.79948 16 ALA 15 ALA 18 -0.36588 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.08196 2 ALA 3 ALA 5 -1.08150 3 ALA 3 ALA 6 -0.50762 4 ALA 4 ALA 6 -1.59581 5 ALA 4 ALA 7 -0.41433 6 ALA 5 ALA 7 -0.85646 7 ALA 5 ALA 8 -0.36443 8 ALA 6 ALA 8 -1.57580 9 ALA 6 ALA 9 -0.57510 10 ALA 7 ALA 9 -1.22636 11 ALA 7 ALA 10 -0.41514 12 ALA 8 ALA 10 -1.31198 13 ALA 13 ALA 15 -0.61996 14 ALA 14 ALA 16 -0.89582 15 ALA 15 ALA 17 -0.79948 16 ALA 15 ALA 18 -0.36588 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 6 ALA 10 16 ALA 7 ALA 9 17 ALA 7 ALA 10 18 ALA 8 ALA 10 19 ALA 9 ALA 11 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 13 ALA 16 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 14 ALA 18 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 16 ALA 18 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.2811796158723 VDW energy between peptide-group centers: -18.9500784068967 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.74216 2 ALA 2 ALA 5 -0.40814 3 ALA 3 ALA 5 -1.47242 4 ALA 3 ALA 6 -0.81258 5 ALA 4 ALA 6 -1.07699 6 ALA 4 ALA 7 -0.93763 7 ALA 5 ALA 7 -1.68563 8 ALA 5 ALA 8 -0.48709 9 ALA 6 ALA 8 -0.84458 10 ALA 6 ALA 9 -0.49094 11 ALA 7 ALA 9 -1.72828 12 ALA 7 ALA 10 -0.56856 13 ALA 8 ALA 10 -0.89387 14 ALA 14 ALA 16 -1.04992 15 ALA 15 ALA 17 -0.77661 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.74216 2 ALA 2 ALA 5 -0.40814 3 ALA 3 ALA 5 -1.47242 4 ALA 3 ALA 6 -0.81258 5 ALA 4 ALA 6 -1.07699 6 ALA 4 ALA 7 -0.93763 7 ALA 5 ALA 7 -1.68563 8 ALA 5 ALA 8 -0.48709 9 ALA 6 ALA 8 -0.84458 10 ALA 6 ALA 9 -0.49094 11 ALA 7 ALA 9 -1.72828 12 ALA 7 ALA 10 -0.56856 13 ALA 8 ALA 10 -0.89387 14 ALA 14 ALA 16 -1.04992 15 ALA 15 ALA 17 -0.77661 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 6 ALA 10 16 ALA 7 ALA 9 17 ALA 7 ALA 10 18 ALA 8 ALA 10 19 ALA 9 ALA 11 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 13 ALA 16 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 15 ALA 17 26 ALA 16 ALA 18 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.8645841096617 VDW energy between peptide-group centers: -20.1623757706504 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.72638 2 ALA 2 ALA 5 -0.30362 3 ALA 3 ALA 5 -1.28555 4 ALA 3 ALA 6 -0.67201 5 ALA 4 ALA 6 -1.04344 6 ALA 4 ALA 7 -0.55573 7 ALA 5 ALA 7 -1.28610 8 ALA 5 ALA 8 -0.52099 9 ALA 6 ALA 8 -1.10409 10 ALA 6 ALA 9 -0.64936 11 ALA 7 ALA 9 -1.39398 12 ALA 7 ALA 10 -0.66865 13 ALA 8 ALA 10 -0.98652 14 ALA 14 ALA 16 -1.14982 15 ALA 15 ALA 17 -0.60929 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.72638 2 ALA 2 ALA 5 -0.30362 3 ALA 3 ALA 5 -1.28555 4 ALA 3 ALA 6 -0.67201 5 ALA 4 ALA 6 -1.04344 6 ALA 4 ALA 7 -0.55573 7 ALA 5 ALA 7 -1.28610 8 ALA 5 ALA 8 -0.52099 9 ALA 6 ALA 8 -1.10409 10 ALA 6 ALA 9 -0.64936 11 ALA 7 ALA 9 -1.39398 12 ALA 7 ALA 10 -0.66865 13 ALA 8 ALA 10 -0.98652 14 ALA 14 ALA 16 -1.14982 15 ALA 15 ALA 17 -0.60929 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 6 ALA 10 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 13 ALA 16 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.9576022209987 VDW energy between peptide-group centers: -17.5199407917899 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.70684 2 ALA 3 ALA 6 -0.46632 3 ALA 4 ALA 6 -0.91982 4 ALA 4 ALA 7 -0.33860 5 ALA 5 ALA 7 -1.21699 6 ALA 5 ALA 8 -0.37554 7 ALA 6 ALA 8 -0.89632 8 ALA 6 ALA 9 -0.49412 9 ALA 7 ALA 9 -1.43312 10 ALA 7 ALA 10 -0.56315 11 ALA 8 ALA 10 -1.07127 12 ALA 14 ALA 16 -1.33232 13 ALA 15 ALA 17 -0.60639 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.70684 2 ALA 3 ALA 6 -0.46632 3 ALA 4 ALA 6 -0.91982 4 ALA 4 ALA 7 -0.33860 5 ALA 5 ALA 7 -1.21699 6 ALA 5 ALA 8 -0.37554 7 ALA 6 ALA 8 -0.89632 8 ALA 6 ALA 9 -0.49412 9 ALA 7 ALA 9 -1.43312 10 ALA 7 ALA 10 -0.56315 11 ALA 8 ALA 10 -1.07127 12 ALA 14 ALA 16 -1.33232 13 ALA 15 ALA 17 -0.60639 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 13 ALA 16 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.9293918108512 VDW energy between peptide-group centers: -18.2315674156165 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.70228 2 ALA 3 ALA 5 -1.19697 3 ALA 3 ALA 6 -0.34391 4 ALA 4 ALA 6 -1.03718 5 ALA 4 ALA 7 -0.38926 6 ALA 5 ALA 7 -1.18648 7 ALA 5 ALA 8 -0.41414 8 ALA 6 ALA 8 -1.15764 9 ALA 6 ALA 9 -0.45274 10 ALA 7 ALA 9 -1.30093 11 ALA 13 ALA 15 -0.78064 12 ALA 14 ALA 16 -1.20430 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.70228 2 ALA 3 ALA 5 -1.19697 3 ALA 3 ALA 6 -0.34391 4 ALA 4 ALA 6 -1.03718 5 ALA 4 ALA 7 -0.38926 6 ALA 5 ALA 7 -1.18648 7 ALA 5 ALA 8 -0.41414 8 ALA 6 ALA 8 -1.15764 9 ALA 6 ALA 9 -0.45274 10 ALA 7 ALA 9 -1.30093 11 ALA 13 ALA 15 -0.78064 12 ALA 14 ALA 16 -1.20430 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 13 ALA 15 17 ALA 13 ALA 16 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.3115352444885 VDW energy between peptide-group centers: -19.2858524771941 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.51108 2 ALA 3 ALA 5 -0.84453 3 ALA 3 ALA 6 -0.38057 4 ALA 4 ALA 6 -1.31329 5 ALA 4 ALA 7 -0.58558 6 ALA 5 ALA 7 -1.21962 7 ALA 5 ALA 8 -0.44982 8 ALA 6 ALA 8 -1.03224 9 ALA 7 ALA 9 -0.69048 10 ALA 13 ALA 15 -0.67548 11 ALA 14 ALA 16 -0.89348 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.51108 2 ALA 3 ALA 5 -0.84453 3 ALA 3 ALA 6 -0.38057 4 ALA 4 ALA 6 -1.31329 5 ALA 4 ALA 7 -0.58558 6 ALA 5 ALA 7 -1.21962 7 ALA 5 ALA 8 -0.44982 8 ALA 6 ALA 8 -1.03224 9 ALA 7 ALA 9 -0.69048 10 ALA 13 ALA 15 -0.67548 11 ALA 14 ALA 16 -0.89348 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 13 ALA 15 18 ALA 13 ALA 16 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8996005023450 VDW energy between peptide-group centers: -20.0905539252452 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.42845 2 ALA 3 ALA 6 -0.49477 3 ALA 4 ALA 6 -1.01835 4 ALA 4 ALA 7 -0.51784 5 ALA 5 ALA 7 -1.27836 6 ALA 5 ALA 8 -0.58228 7 ALA 6 ALA 8 -1.06227 8 ALA 7 ALA 9 -0.77519 9 ALA 13 ALA 15 -0.60109 10 ALA 14 ALA 16 -1.12008 11 ALA 15 ALA 17 -0.77283 12 ALA 15 ALA 18 -0.47786 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.42845 2 ALA 3 ALA 6 -0.49477 3 ALA 4 ALA 6 -1.01835 4 ALA 4 ALA 7 -0.51784 5 ALA 5 ALA 7 -1.27836 6 ALA 5 ALA 8 -0.58228 7 ALA 6 ALA 8 -1.06227 8 ALA 7 ALA 9 -0.77519 9 ALA 13 ALA 15 -0.60109 10 ALA 14 ALA 16 -1.12008 11 ALA 15 ALA 17 -0.77283 12 ALA 15 ALA 18 -0.47786 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 9 ALA 11 15 ALA 13 ALA 15 16 ALA 13 ALA 16 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.5888382331120 VDW energy between peptide-group centers: -20.2684896712323 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.54208 2 ALA 3 ALA 5 -1.06579 3 ALA 3 ALA 6 -0.41881 4 ALA 4 ALA 6 -1.06883 5 ALA 4 ALA 7 -0.47610 6 ALA 5 ALA 7 -1.03740 7 ALA 5 ALA 8 -0.41320 8 ALA 6 ALA 8 -1.08829 9 ALA 7 ALA 9 -0.69322 10 ALA 14 ALA 16 -1.14875 11 ALA 15 ALA 17 -0.56461 12 ALA 15 ALA 18 -0.45235 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.54208 2 ALA 3 ALA 5 -1.06579 3 ALA 3 ALA 6 -0.41881 4 ALA 4 ALA 6 -1.06883 5 ALA 4 ALA 7 -0.47610 6 ALA 5 ALA 7 -1.03740 7 ALA 5 ALA 8 -0.41320 8 ALA 6 ALA 8 -1.08829 9 ALA 7 ALA 9 -0.69322 10 ALA 14 ALA 16 -1.14875 11 ALA 15 ALA 17 -0.56461 12 ALA 15 ALA 18 -0.45235 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 9 ALA 11 15 ALA 13 ALA 15 16 ALA 13 ALA 16 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.1215777127147 VDW energy between peptide-group centers: -19.1073065642845 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.65585 2 ALA 3 ALA 5 -1.15464 3 ALA 3 ALA 6 -0.48136 4 ALA 4 ALA 6 -1.07868 5 ALA 4 ALA 7 -0.46598 6 ALA 5 ALA 7 -1.24916 7 ALA 5 ALA 8 -0.56283 8 ALA 6 ALA 8 -1.21322 9 ALA 6 ALA 9 -0.42430 10 ALA 7 ALA 9 -1.17914 11 ALA 14 ALA 16 -1.15551 12 ALA 16 ALA 18 -1.09957 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.65585 2 ALA 3 ALA 5 -1.15464 3 ALA 3 ALA 6 -0.48136 4 ALA 4 ALA 6 -1.07868 5 ALA 4 ALA 7 -0.46598 6 ALA 5 ALA 7 -1.24916 7 ALA 5 ALA 8 -0.56283 8 ALA 6 ALA 8 -1.21322 9 ALA 6 ALA 9 -0.42430 10 ALA 7 ALA 9 -1.17914 11 ALA 14 ALA 16 -1.15551 12 ALA 16 ALA 18 -1.09957 Helix 1 2 9 UNRES seq: helix 3 10 Velocities reset to random values, time 1116.16 Momenta zeroed out, time 1116.16 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 13 ALA 16 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.4916323337843 VDW energy between peptide-group centers: -18.1560393710867 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.67754 2 ALA 3 ALA 5 -1.13392 3 ALA 3 ALA 6 -0.75374 4 ALA 4 ALA 6 -1.51321 5 ALA 4 ALA 7 -0.56342 6 ALA 5 ALA 7 -1.03511 7 ALA 5 ALA 8 -0.63532 8 ALA 6 ALA 8 -1.48768 9 ALA 6 ALA 9 -0.67653 10 ALA 7 ALA 9 -1.28001 11 ALA 14 ALA 16 -1.37346 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.67754 2 ALA 3 ALA 5 -1.13392 3 ALA 3 ALA 6 -0.75374 4 ALA 4 ALA 6 -1.51321 5 ALA 4 ALA 7 -0.56342 6 ALA 5 ALA 7 -1.03511 7 ALA 5 ALA 8 -0.63532 8 ALA 6 ALA 8 -1.48768 9 ALA 6 ALA 9 -0.67653 10 ALA 7 ALA 9 -1.28001 11 ALA 14 ALA 16 -1.37346 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 13 ALA 15 15 ALA 13 ALA 16 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.1315979219796 VDW energy between peptide-group centers: -18.4864669468793 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52802 2 ALA 3 ALA 5 -1.23215 3 ALA 3 ALA 6 -0.52151 4 ALA 4 ALA 6 -1.17999 5 ALA 5 ALA 7 -0.86422 6 ALA 6 ALA 8 -1.19771 7 ALA 6 ALA 9 -0.35767 8 ALA 7 ALA 9 -1.12334 9 ALA 13 ALA 15 -0.67342 10 ALA 13 ALA 16 -0.30649 11 ALA 14 ALA 16 -1.12276 12 ALA 15 ALA 17 -0.51844 13 ALA 15 ALA 18 -0.34420 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52802 2 ALA 3 ALA 5 -1.23215 3 ALA 3 ALA 6 -0.52151 4 ALA 4 ALA 6 -1.17999 5 ALA 5 ALA 7 -0.86422 6 ALA 6 ALA 8 -1.19771 7 ALA 6 ALA 9 -0.35767 8 ALA 7 ALA 9 -1.12334 9 ALA 13 ALA 15 -0.67342 10 ALA 13 ALA 16 -0.30649 11 ALA 14 ALA 16 -1.12276 12 ALA 15 ALA 17 -0.51844 13 ALA 15 ALA 18 -0.34420 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 13 ALA 15 15 ALA 13 ALA 16 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.9246239368520 VDW energy between peptide-group centers: -16.7731151794360 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.45577 2 ALA 3 ALA 6 -0.37097 3 ALA 4 ALA 6 -0.71577 4 ALA 5 ALA 7 -1.23152 5 ALA 6 ALA 8 -0.81365 6 ALA 6 ALA 9 -0.30231 7 ALA 7 ALA 9 -1.40389 8 ALA 13 ALA 15 -0.83058 9 ALA 14 ALA 16 -1.50276 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.45577 2 ALA 3 ALA 6 -0.37097 3 ALA 4 ALA 6 -0.71577 4 ALA 5 ALA 7 -1.23152 5 ALA 6 ALA 8 -0.81365 6 ALA 6 ALA 9 -0.30231 7 ALA 7 ALA 9 -1.40389 8 ALA 13 ALA 15 -0.83058 9 ALA 14 ALA 16 -1.50276 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 13 ALA 15 15 ALA 13 ALA 16 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.5732098852459 VDW energy between peptide-group centers: -17.4568871634315 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.23965 2 ALA 3 ALA 6 -0.85543 3 ALA 4 ALA 6 -1.55430 4 ALA 4 ALA 7 -0.49218 5 ALA 5 ALA 7 -1.02179 6 ALA 5 ALA 8 -0.52077 7 ALA 6 ALA 8 -1.61444 8 ALA 7 ALA 9 -0.59470 9 ALA 13 ALA 15 -0.67509 10 ALA 14 ALA 16 -0.84981 11 ALA 15 ALA 18 -0.32712 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.23965 2 ALA 3 ALA 6 -0.85543 3 ALA 4 ALA 6 -1.55430 4 ALA 4 ALA 7 -0.49218 5 ALA 5 ALA 7 -1.02179 6 ALA 5 ALA 8 -0.52077 7 ALA 6 ALA 8 -1.61444 8 ALA 7 ALA 9 -0.59470 9 ALA 13 ALA 15 -0.67509 10 ALA 14 ALA 16 -0.84981 11 ALA 15 ALA 18 -0.32712 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.1504947233864 VDW energy between peptide-group centers: -17.9235894566024 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.22977 2 ALA 3 ALA 6 -0.40956 3 ALA 4 ALA 6 -0.84210 4 ALA 4 ALA 7 -0.47696 5 ALA 5 ALA 7 -1.33973 6 ALA 5 ALA 8 -1.02314 7 ALA 6 ALA 8 -1.42582 8 ALA 6 ALA 9 -0.87257 9 ALA 7 ALA 9 -1.44884 10 ALA 14 ALA 16 -0.88813 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.22977 2 ALA 3 ALA 6 -0.40956 3 ALA 4 ALA 6 -0.84210 4 ALA 4 ALA 7 -0.47696 5 ALA 5 ALA 7 -1.33973 6 ALA 5 ALA 8 -1.02314 7 ALA 6 ALA 8 -1.42582 8 ALA 6 ALA 9 -0.87257 9 ALA 7 ALA 9 -1.44884 10 ALA 14 ALA 16 -0.88813 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.5889978030260 VDW energy between peptide-group centers: -16.1411919724561 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.05815 2 ALA 2 ALA 5 -0.59658 3 ALA 3 ALA 5 -1.65344 4 ALA 3 ALA 6 -0.74934 5 ALA 4 ALA 6 -1.35021 6 ALA 4 ALA 7 -0.59936 7 ALA 5 ALA 7 -1.38040 8 ALA 5 ALA 8 -0.71907 9 ALA 6 ALA 8 -1.42572 10 ALA 6 ALA 9 -0.36999 11 ALA 7 ALA 9 -0.81563 12 ALA 14 ALA 16 -0.67886 13 ALA 15 ALA 17 -0.54948 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.05815 2 ALA 2 ALA 5 -0.59658 3 ALA 3 ALA 5 -1.65344 4 ALA 3 ALA 6 -0.74934 5 ALA 4 ALA 6 -1.35021 6 ALA 4 ALA 7 -0.59936 7 ALA 5 ALA 7 -1.38040 8 ALA 5 ALA 8 -0.71907 9 ALA 6 ALA 8 -1.42572 10 ALA 6 ALA 9 -0.36999 11 ALA 7 ALA 9 -0.81563 12 ALA 14 ALA 16 -0.67886 13 ALA 15 ALA 17 -0.54948 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 13 ALA 15 15 ALA 14 ALA 16 16 ALA 15 ALA 17 17 ALA 15 ALA 18 18 ALA 16 ALA 18 19 ALA 17 ALA 19 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.2857451046543 VDW energy between peptide-group centers: -16.7082379048604 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.23147 2 ALA 2 ALA 5 -0.50572 3 ALA 3 ALA 5 -1.47332 4 ALA 3 ALA 6 -0.63120 5 ALA 4 ALA 6 -1.25906 6 ALA 4 ALA 7 -0.39526 7 ALA 5 ALA 7 -0.95524 8 ALA 5 ALA 8 -0.36332 9 ALA 6 ALA 8 -1.12622 10 ALA 7 ALA 9 -0.68718 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.23147 2 ALA 2 ALA 5 -0.50572 3 ALA 3 ALA 5 -1.47332 4 ALA 3 ALA 6 -0.63120 5 ALA 4 ALA 6 -1.25906 6 ALA 4 ALA 7 -0.39526 7 ALA 5 ALA 7 -0.95524 8 ALA 5 ALA 8 -0.36332 9 ALA 6 ALA 8 -1.12622 10 ALA 7 ALA 9 -0.68718 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.7879843437528 VDW energy between peptide-group centers: -13.5596287595997 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.75354 2 ALA 3 ALA 6 -0.66295 3 ALA 4 ALA 6 -1.29364 4 ALA 4 ALA 7 -0.77489 5 ALA 5 ALA 7 -1.65129 6 ALA 5 ALA 8 -0.78475 7 ALA 6 ALA 8 -1.20989 8 ALA 6 ALA 9 -0.40412 9 ALA 7 ALA 9 -1.12619 10 ALA 14 ALA 16 -0.58466 11 ALA 15 ALA 17 -0.65014 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.75354 2 ALA 3 ALA 6 -0.66295 3 ALA 4 ALA 6 -1.29364 4 ALA 4 ALA 7 -0.77489 5 ALA 5 ALA 7 -1.65129 6 ALA 5 ALA 8 -0.78475 7 ALA 6 ALA 8 -1.20989 8 ALA 6 ALA 9 -0.40412 9 ALA 7 ALA 9 -1.12619 10 ALA 14 ALA 16 -0.58466 11 ALA 15 ALA 17 -0.65014 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 16 ALA 18 20 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.3947375364295 VDW energy between peptide-group centers: -15.9771212689564 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.22481 2 ALA 3 ALA 6 -0.78438 3 ALA 4 ALA 6 -1.58653 4 ALA 4 ALA 7 -0.59396 5 ALA 5 ALA 7 -0.98331 6 ALA 5 ALA 8 -0.56566 7 ALA 6 ALA 8 -1.47740 8 ALA 6 ALA 9 -0.40175 9 ALA 7 ALA 9 -0.78438 10 ALA 13 ALA 15 -0.51015 11 ALA 14 ALA 16 -0.70854 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.22481 2 ALA 3 ALA 6 -0.78438 3 ALA 4 ALA 6 -1.58653 4 ALA 4 ALA 7 -0.59396 5 ALA 5 ALA 7 -0.98331 6 ALA 5 ALA 8 -0.56566 7 ALA 6 ALA 8 -1.47740 8 ALA 6 ALA 9 -0.40175 9 ALA 7 ALA 9 -0.78438 10 ALA 13 ALA 15 -0.51015 11 ALA 14 ALA 16 -0.70854 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 13 ALA 15 15 ALA 13 ALA 16 16 ALA 14 ALA 16 17 ALA 15 ALA 17 18 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.6001795762139 VDW energy between peptide-group centers: -14.2336620812077 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.46793 2 ALA 3 ALA 6 -0.36190 3 ALA 4 ALA 6 -0.79451 4 ALA 4 ALA 7 -0.38669 5 ALA 5 ALA 7 -1.67424 6 ALA 5 ALA 8 -0.42587 7 ALA 6 ALA 8 -0.77473 8 ALA 6 ALA 9 -0.37657 9 ALA 7 ALA 9 -1.41824 10 ALA 13 ALA 15 -0.58633 11 ALA 14 ALA 16 -0.69992 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.46793 2 ALA 3 ALA 6 -0.36190 3 ALA 4 ALA 6 -0.79451 4 ALA 4 ALA 7 -0.38669 5 ALA 5 ALA 7 -1.67424 6 ALA 5 ALA 8 -0.42587 7 ALA 6 ALA 8 -0.77473 8 ALA 6 ALA 9 -0.37657 9 ALA 7 ALA 9 -1.41824 10 ALA 13 ALA 15 -0.58633 11 ALA 14 ALA 16 -0.69992 Helix 1 3 9 UNRES seq: helix 4 10 Velocities reset to random values, time 1215.15 Momenta zeroed out, time 1215.15 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 13 ALA 15 16 ALA 13 ALA 16 17 ALA 14 ALA 16 18 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.86531324653625 VDW energy between peptide-group centers: -15.1922280976807 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.81954 2 ALA 4 ALA 6 -0.89128 3 ALA 4 ALA 7 -0.30138 4 ALA 5 ALA 7 -1.34667 5 ALA 6 ALA 8 -0.75068 6 ALA 6 ALA 9 -0.30116 7 ALA 7 ALA 9 -1.33610 8 ALA 13 ALA 15 -0.97908 9 ALA 14 ALA 16 -0.73655 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.81954 2 ALA 4 ALA 6 -0.89128 3 ALA 4 ALA 7 -0.30138 4 ALA 5 ALA 7 -1.34667 5 ALA 6 ALA 8 -0.75068 6 ALA 6 ALA 9 -0.30116 7 ALA 7 ALA 9 -1.33610 8 ALA 13 ALA 15 -0.97908 9 ALA 14 ALA 16 -0.73655 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 13 ALA 15 16 ALA 13 ALA 16 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0046285777887 VDW energy between peptide-group centers: -14.2247526673792 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.75667 2 ALA 3 ALA 5 -0.56542 3 ALA 4 ALA 6 -1.25168 4 ALA 4 ALA 7 -0.41415 5 ALA 5 ALA 7 -1.32896 6 ALA 5 ALA 8 -0.39708 7 ALA 6 ALA 8 -1.15879 8 ALA 6 ALA 9 -0.68928 9 ALA 7 ALA 9 -1.50416 10 ALA 13 ALA 15 -0.88382 11 ALA 13 ALA 16 -0.39065 12 ALA 14 ALA 16 -1.32189 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.75667 2 ALA 3 ALA 5 -0.56542 3 ALA 4 ALA 6 -1.25168 4 ALA 4 ALA 7 -0.41415 5 ALA 5 ALA 7 -1.32896 6 ALA 5 ALA 8 -0.39708 7 ALA 6 ALA 8 -1.15879 8 ALA 6 ALA 9 -0.68928 9 ALA 7 ALA 9 -1.50416 10 ALA 13 ALA 15 -0.88382 11 ALA 13 ALA 16 -0.39065 12 ALA 14 ALA 16 -1.32189 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 13 ALA 15 16 ALA 13 ALA 16 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 16 ALA 18 20 ALA 17 ALA 19 21 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.45759645709568 VDW energy between peptide-group centers: -16.5824594342249 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -1.24411 2 ALA 4 ALA 7 -0.46836 3 ALA 5 ALA 7 -0.91012 4 ALA 5 ALA 8 -0.54118 5 ALA 6 ALA 8 -1.28175 6 ALA 6 ALA 9 -0.35063 7 ALA 7 ALA 9 -0.72596 8 ALA 13 ALA 15 -0.57979 9 ALA 14 ALA 16 -1.11952 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -1.24411 2 ALA 4 ALA 7 -0.46836 3 ALA 5 ALA 7 -0.91012 4 ALA 5 ALA 8 -0.54118 5 ALA 6 ALA 8 -1.28175 6 ALA 6 ALA 9 -0.35063 7 ALA 7 ALA 9 -0.72596 8 ALA 13 ALA 15 -0.57979 9 ALA 14 ALA 16 -1.11952 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 10 D 12 15 D 12 ALA 14 16 ALA 13 ALA 15 17 ALA 13 ALA 16 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 16 ALA 18 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.3651341059153 VDW energy between peptide-group centers: -16.3497242625373 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.87729 2 ALA 3 ALA 6 -0.32599 3 ALA 4 ALA 6 -1.22353 4 ALA 4 ALA 7 -0.71993 5 ALA 5 ALA 7 -1.32609 6 ALA 5 ALA 8 -0.77878 7 ALA 6 ALA 8 -1.31242 8 ALA 14 ALA 16 -1.00533 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.87729 2 ALA 3 ALA 6 -0.32599 3 ALA 4 ALA 6 -1.22353 4 ALA 4 ALA 7 -0.71993 5 ALA 5 ALA 7 -1.32609 6 ALA 5 ALA 8 -0.77878 7 ALA 6 ALA 8 -1.31242 8 ALA 14 ALA 16 -1.00533 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 11 ALA 13 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 13 ALA 16 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 15 ALA 17 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.76996111725116 VDW energy between peptide-group centers: -13.9245378075965 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.81017 2 ALA 3 ALA 6 -0.76624 3 ALA 4 ALA 6 -1.14654 4 ALA 4 ALA 7 -0.53837 5 ALA 5 ALA 7 -1.25961 6 ALA 14 ALA 16 -1.11205 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.81017 2 ALA 3 ALA 6 -0.76624 3 ALA 4 ALA 6 -1.14654 4 ALA 4 ALA 7 -0.53837 5 ALA 5 ALA 7 -1.25961 6 ALA 14 ALA 16 -1.11205 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 6 ALA 8 10 ALA 7 ALA 9 11 ALA 8 ALA 10 12 ALA 8 ALA 11 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 13 ALA 15 16 ALA 13 ALA 16 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.92134281764076 VDW energy between peptide-group centers: -12.8115728734570 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.63991 2 ALA 3 ALA 5 -1.27239 3 ALA 3 ALA 6 -0.87694 4 ALA 4 ALA 6 -1.73743 5 ALA 4 ALA 7 -0.47619 6 ALA 5 ALA 7 -0.84709 7 ALA 13 ALA 15 -0.63261 8 ALA 14 ALA 16 -1.34938 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.63991 2 ALA 3 ALA 5 -1.27239 3 ALA 3 ALA 6 -0.87694 4 ALA 4 ALA 6 -1.73743 5 ALA 4 ALA 7 -0.47619 6 ALA 5 ALA 7 -0.84709 7 ALA 13 ALA 15 -0.63261 8 ALA 14 ALA 16 -1.34938 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 6 ALA 8 9 ALA 7 ALA 9 10 ALA 8 ALA 10 11 ALA 8 ALA 11 12 ALA 9 ALA 11 13 ALA 10 D 12 14 ALA 11 ALA 13 15 D 12 ALA 14 16 ALA 13 ALA 15 17 ALA 13 ALA 16 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -7.84431666135146 VDW energy between peptide-group centers: -14.7912261183359 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.24820 2 ALA 3 ALA 6 -0.51182 3 ALA 4 ALA 6 -1.03782 4 ALA 5 ALA 7 -0.86418 5 ALA 14 ALA 16 -1.02350 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.24820 2 ALA 3 ALA 6 -0.51182 3 ALA 4 ALA 6 -1.03782 4 ALA 5 ALA 7 -0.86418 5 ALA 14 ALA 16 -1.02350 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 6 ALA 8 9 ALA 7 ALA 9 10 ALA 8 ALA 10 11 ALA 9 ALA 11 12 ALA 10 D 12 13 ALA 11 ALA 13 14 ALA 13 ALA 15 15 ALA 14 ALA 16 16 ALA 14 ALA 17 17 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -7.43271193528562 VDW energy between peptide-group centers: -14.3787401612947 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.44432 2 ALA 3 ALA 6 -0.42507 3 ALA 4 ALA 6 -0.85935 4 ALA 5 ALA 7 -0.76293 5 ALA 14 ALA 16 -0.91132 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.44432 2 ALA 3 ALA 6 -0.42507 3 ALA 4 ALA 6 -0.85935 4 ALA 5 ALA 7 -0.76293 5 ALA 14 ALA 16 -0.91132 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 6 ALA 8 9 ALA 7 ALA 9 10 ALA 8 ALA 10 11 ALA 9 ALA 11 12 ALA 10 D 12 13 ALA 11 ALA 13 14 ALA 13 ALA 15 15 ALA 14 ALA 16 16 ALA 14 ALA 17 17 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -8.66653984367349 VDW energy between peptide-group centers: -13.5131639900164 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.62191 2 ALA 3 ALA 5 -1.39919 3 ALA 3 ALA 6 -0.54929 4 ALA 4 ALA 6 -1.40070 5 ALA 5 ALA 7 -0.76756 6 ALA 14 ALA 16 -1.11723 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.62191 2 ALA 3 ALA 5 -1.39919 3 ALA 3 ALA 6 -0.54929 4 ALA 4 ALA 6 -1.40070 5 ALA 5 ALA 7 -0.76756 6 ALA 14 ALA 16 -1.11723 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 7 ALA 9 11 ALA 8 ALA 10 12 ALA 9 ALA 11 13 ALA 13 ALA 15 14 ALA 13 ALA 16 15 ALA 14 ALA 16 16 ALA 14 ALA 17 17 ALA 15 ALA 17 18 ALA 17 ALA 19 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.43095232472145 VDW energy between peptide-group centers: -15.4762234016349 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.13528 2 ALA 3 ALA 6 -0.54466 3 ALA 4 ALA 6 -1.40208 4 ALA 4 ALA 7 -0.46940 5 ALA 5 ALA 7 -1.15242 6 ALA 6 ALA 8 -0.94163 7 ALA 14 ALA 16 -1.05494 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.13528 2 ALA 3 ALA 6 -0.54466 3 ALA 4 ALA 6 -1.40208 4 ALA 4 ALA 7 -0.46940 5 ALA 5 ALA 7 -1.15242 6 ALA 6 ALA 8 -0.94163 7 ALA 14 ALA 16 -1.05494 UNRES seq: Velocities reset to random values, time 1304.38 Momenta zeroed out, time 1304.38 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 13 ALA 15 15 ALA 13 ALA 16 16 ALA 13 ALA 17 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 15 ALA 17 20 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.2085176660444 VDW energy between peptide-group centers: -15.6285346456067 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.14907 2 ALA 3 ALA 6 -0.50535 3 ALA 4 ALA 6 -1.30120 4 ALA 4 ALA 7 -0.52126 5 ALA 5 ALA 7 -1.09487 6 ALA 5 ALA 8 -0.70623 7 ALA 6 ALA 8 -1.55547 8 ALA 13 ALA 15 -0.83759 9 ALA 13 ALA 16 -0.56785 10 ALA 14 ALA 16 -1.82566 11 ALA 14 ALA 17 -0.41321 12 ALA 15 ALA 17 -0.62853 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.14907 2 ALA 3 ALA 6 -0.50535 3 ALA 4 ALA 6 -1.30120 4 ALA 4 ALA 7 -0.52126 5 ALA 5 ALA 7 -1.09487 6 ALA 5 ALA 8 -0.70623 7 ALA 6 ALA 8 -1.55547 8 ALA 13 ALA 15 -0.83759 9 ALA 13 ALA 16 -0.56785 10 ALA 14 ALA 16 -1.82566 11 ALA 14 ALA 17 -0.41321 12 ALA 15 ALA 17 -0.62853 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 13 ALA 15 16 ALA 13 ALA 16 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 15 ALA 17 20 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.43276980689726 VDW energy between peptide-group centers: -15.9095492643574 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.08079 2 ALA 3 ALA 6 -0.37177 3 ALA 4 ALA 6 -1.07826 4 ALA 4 ALA 7 -0.37155 5 ALA 5 ALA 7 -1.09809 6 ALA 5 ALA 8 -0.50735 7 ALA 6 ALA 8 -1.24656 8 ALA 13 ALA 15 -0.57006 9 ALA 14 ALA 16 -0.92524 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.08079 2 ALA 3 ALA 6 -0.37177 3 ALA 4 ALA 6 -1.07826 4 ALA 4 ALA 7 -0.37155 5 ALA 5 ALA 7 -1.09809 6 ALA 5 ALA 8 -0.50735 7 ALA 6 ALA 8 -1.24656 8 ALA 13 ALA 15 -0.57006 9 ALA 14 ALA 16 -0.92524 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 13 ALA 15 16 ALA 13 ALA 16 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.2391513794391 VDW energy between peptide-group centers: -15.6495482816827 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.34219 2 ALA 3 ALA 6 -0.33595 3 ALA 4 ALA 6 -1.01014 4 ALA 4 ALA 7 -0.31327 5 ALA 5 ALA 7 -1.36874 6 ALA 5 ALA 8 -0.31444 7 ALA 6 ALA 8 -1.03161 8 ALA 7 ALA 9 -0.69430 9 ALA 14 ALA 16 -0.90958 10 ALA 15 ALA 17 -0.57265 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.34219 2 ALA 3 ALA 6 -0.33595 3 ALA 4 ALA 6 -1.01014 4 ALA 4 ALA 7 -0.31327 5 ALA 5 ALA 7 -1.36874 6 ALA 5 ALA 8 -0.31444 7 ALA 6 ALA 8 -1.03161 8 ALA 7 ALA 9 -0.69430 9 ALA 14 ALA 16 -0.90958 10 ALA 15 ALA 17 -0.57265 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 10 D 12 14 ALA 13 ALA 15 15 ALA 13 ALA 16 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 14 ALA 18 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.9730551883939 VDW energy between peptide-group centers: -17.4563440334045 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.97427 2 ALA 3 ALA 6 -0.49448 3 ALA 4 ALA 6 -1.50098 4 ALA 4 ALA 7 -0.50976 5 ALA 5 ALA 7 -1.09222 6 ALA 6 ALA 8 -0.85072 7 ALA 6 ALA 9 -0.41563 8 ALA 7 ALA 9 -1.34724 9 ALA 14 ALA 16 -0.91899 10 ALA 14 ALA 17 -0.30532 11 ALA 15 ALA 17 -0.92831 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.97427 2 ALA 3 ALA 6 -0.49448 3 ALA 4 ALA 6 -1.50098 4 ALA 4 ALA 7 -0.50976 5 ALA 5 ALA 7 -1.09222 6 ALA 6 ALA 8 -0.85072 7 ALA 6 ALA 9 -0.41563 8 ALA 7 ALA 9 -1.34724 9 ALA 14 ALA 16 -0.91899 10 ALA 14 ALA 17 -0.30532 11 ALA 15 ALA 17 -0.92831 Helix 1 2 8 UNRES seq: helix 3 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.5663695698565 VDW energy between peptide-group centers: -17.2598556365835 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.67782 2 ALA 3 ALA 5 -1.40836 3 ALA 3 ALA 6 -0.98340 4 ALA 4 ALA 6 -1.69276 5 ALA 4 ALA 7 -0.52729 6 ALA 5 ALA 7 -0.96788 7 ALA 5 ALA 8 -0.32279 8 ALA 6 ALA 8 -1.14984 9 ALA 6 ALA 9 -0.60955 10 ALA 7 ALA 9 -1.37262 11 ALA 14 ALA 16 -0.54249 12 ALA 15 ALA 17 -0.73000 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.67782 2 ALA 3 ALA 5 -1.40836 3 ALA 3 ALA 6 -0.98340 4 ALA 4 ALA 6 -1.69276 5 ALA 4 ALA 7 -0.52729 6 ALA 5 ALA 7 -0.96788 7 ALA 5 ALA 8 -0.32279 8 ALA 6 ALA 8 -1.14984 9 ALA 6 ALA 9 -0.60955 10 ALA 7 ALA 9 -1.37262 11 ALA 14 ALA 16 -0.54249 12 ALA 15 ALA 17 -0.73000 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 D 12 ALA 14 19 ALA 13 ALA 15 20 ALA 13 ALA 16 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.4499275229661 VDW energy between peptide-group centers: -17.9396346175794 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.55675 2 ALA 3 ALA 6 -0.64506 3 ALA 4 ALA 6 -1.06458 4 ALA 4 ALA 7 -0.37655 5 ALA 5 ALA 7 -1.25037 6 ALA 5 ALA 8 -0.68570 7 ALA 6 ALA 8 -1.33467 8 ALA 6 ALA 9 -0.86508 9 ALA 7 ALA 9 -1.30441 10 ALA 8 ALA 10 -0.64231 11 ALA 13 ALA 15 -0.70040 12 ALA 14 ALA 16 -1.18352 13 ALA 14 ALA 17 -0.60518 14 ALA 14 ALA 18 -0.35077 15 ALA 15 ALA 17 -1.68678 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.55675 2 ALA 3 ALA 6 -0.64506 3 ALA 4 ALA 6 -1.06458 4 ALA 4 ALA 7 -0.37655 5 ALA 5 ALA 7 -1.25037 6 ALA 5 ALA 8 -0.68570 7 ALA 6 ALA 8 -1.33467 8 ALA 6 ALA 9 -0.86508 9 ALA 7 ALA 9 -1.30441 10 ALA 8 ALA 10 -0.64231 11 ALA 13 ALA 15 -0.70040 12 ALA 14 ALA 16 -1.18352 13 ALA 14 ALA 17 -0.60518 14 ALA 14 ALA 18 -0.35077 15 ALA 15 ALA 17 -1.68678 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 11 ALA 14 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 13 ALA 16 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 15 ALA 17 25 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.0192353325587 VDW energy between peptide-group centers: -19.3123640930081 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52601 2 ALA 3 ALA 5 -1.32210 3 ALA 3 ALA 6 -0.41096 4 ALA 4 ALA 6 -0.91044 5 ALA 4 ALA 7 -0.39330 6 ALA 5 ALA 7 -1.27202 7 ALA 5 ALA 8 -0.54522 8 ALA 6 ALA 8 -1.05215 9 ALA 6 ALA 9 -0.68852 10 ALA 7 ALA 9 -1.39947 11 ALA 14 ALA 16 -1.23426 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52601 2 ALA 3 ALA 5 -1.32210 3 ALA 3 ALA 6 -0.41096 4 ALA 4 ALA 6 -0.91044 5 ALA 4 ALA 7 -0.39330 6 ALA 5 ALA 7 -1.27202 7 ALA 5 ALA 8 -0.54522 8 ALA 6 ALA 8 -1.05215 9 ALA 6 ALA 9 -0.68852 10 ALA 7 ALA 9 -1.39947 11 ALA 14 ALA 16 -1.23426 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 11 ALA 13 17 ALA 11 ALA 14 18 ALA 11 ALA 15 19 D 12 ALA 14 20 D 12 ALA 15 21 ALA 13 ALA 15 22 ALA 13 ALA 16 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 15 ALA 17 26 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.4877422307578 VDW energy between peptide-group centers: -19.3628475756212 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.92199 2 ALA 3 ALA 5 -0.94526 3 ALA 3 ALA 6 -0.40059 4 ALA 4 ALA 6 -1.35712 5 ALA 4 ALA 7 -0.51404 6 ALA 5 ALA 7 -1.05456 7 ALA 6 ALA 8 -1.05173 8 ALA 6 ALA 9 -0.36560 9 ALA 7 ALA 9 -1.15194 10 ALA 8 ALA 10 -0.58052 11 ALA 13 ALA 15 -0.65730 12 ALA 13 ALA 16 -0.31995 13 ALA 14 ALA 16 -1.36083 14 ALA 14 ALA 17 -0.40861 15 ALA 15 ALA 17 -0.69133 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.92199 2 ALA 3 ALA 5 -0.94526 3 ALA 3 ALA 6 -0.40059 4 ALA 4 ALA 6 -1.35712 5 ALA 4 ALA 7 -0.51404 6 ALA 5 ALA 7 -1.05456 7 ALA 6 ALA 8 -1.05173 8 ALA 6 ALA 9 -0.36560 9 ALA 7 ALA 9 -1.15194 10 ALA 8 ALA 10 -0.58052 11 ALA 13 ALA 15 -0.65730 12 ALA 13 ALA 16 -0.31995 13 ALA 14 ALA 16 -1.36083 14 ALA 14 ALA 17 -0.40861 15 ALA 15 ALA 17 -0.69133 Helix 1 2 8 UNRES seq: helix 3 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 11 ALA 13 18 D 12 ALA 14 19 ALA 13 ALA 15 20 ALA 13 ALA 16 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 14 ALA 19 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.2136714655480 VDW energy between peptide-group centers: -20.1361593371306 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.24948 2 ALA 3 ALA 6 -0.61401 3 ALA 4 ALA 6 -1.35462 4 ALA 4 ALA 7 -0.75492 5 ALA 5 ALA 7 -1.31308 6 ALA 5 ALA 8 -0.33834 7 ALA 6 ALA 8 -0.91352 8 ALA 6 ALA 9 -0.35195 9 ALA 7 ALA 9 -1.42983 10 ALA 8 ALA 10 -0.53883 11 ALA 13 ALA 15 -0.66050 12 ALA 14 ALA 16 -1.05409 13 ALA 14 ALA 17 -0.56715 14 ALA 14 ALA 18 -0.85243 15 ALA 15 ALA 17 -1.08599 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.24948 2 ALA 3 ALA 6 -0.61401 3 ALA 4 ALA 6 -1.35462 4 ALA 4 ALA 7 -0.75492 5 ALA 5 ALA 7 -1.31308 6 ALA 5 ALA 8 -0.33834 7 ALA 6 ALA 8 -0.91352 8 ALA 6 ALA 9 -0.35195 9 ALA 7 ALA 9 -1.42983 10 ALA 8 ALA 10 -0.53883 11 ALA 13 ALA 15 -0.66050 12 ALA 14 ALA 16 -1.05409 13 ALA 14 ALA 18 -0.85243 14 ALA 15 ALA 17 -1.08599 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.1985432209170 VDW energy between peptide-group centers: -18.8472135226911 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.21576 2 ALA 3 ALA 6 -0.67827 3 ALA 4 ALA 6 -1.24159 4 ALA 4 ALA 7 -0.75339 5 ALA 5 ALA 7 -1.49624 6 ALA 5 ALA 8 -0.68017 7 ALA 6 ALA 8 -1.28107 8 ALA 6 ALA 9 -0.60512 9 ALA 7 ALA 9 -1.24696 10 ALA 7 ALA 10 -0.37325 11 ALA 8 ALA 10 -0.78698 12 ALA 14 ALA 16 -0.64022 13 ALA 15 ALA 17 -0.93515 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.21576 2 ALA 3 ALA 6 -0.67827 3 ALA 4 ALA 6 -1.24159 4 ALA 4 ALA 7 -0.75339 5 ALA 5 ALA 7 -1.49624 6 ALA 5 ALA 8 -0.68017 7 ALA 6 ALA 8 -1.28107 8 ALA 6 ALA 9 -0.60512 9 ALA 7 ALA 9 -1.24696 10 ALA 7 ALA 10 -0.37325 11 ALA 8 ALA 10 -0.78698 12 ALA 14 ALA 16 -0.64022 13 ALA 15 ALA 17 -0.93515 Helix 1 3 10 UNRES seq: helix 4 11 Velocities reset to random values, time 1395.74 Momenta zeroed out, time 1395.74 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 11 ALA 13 21 D 12 ALA 14 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 14 ALA 18 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.5235246504851 VDW energy between peptide-group centers: -13.2582842296682 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.49145 2 ALA 3 ALA 6 -0.90447 3 ALA 4 ALA 6 -1.99364 4 ALA 4 ALA 7 -0.90027 5 ALA 5 ALA 7 -1.38629 6 ALA 5 ALA 8 -0.80448 7 ALA 6 ALA 8 -1.67903 8 ALA 6 ALA 9 -0.96359 9 ALA 7 ALA 9 -1.44358 10 ALA 7 ALA 10 -0.64290 11 ALA 8 ALA 10 -1.07848 12 ALA 14 ALA 16 -0.56122 13 ALA 15 ALA 17 -1.15587 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.49145 2 ALA 3 ALA 6 -0.90447 3 ALA 4 ALA 6 -1.99364 4 ALA 4 ALA 7 -0.90027 5 ALA 5 ALA 7 -1.38629 6 ALA 5 ALA 8 -0.80448 7 ALA 6 ALA 8 -1.67903 8 ALA 6 ALA 9 -0.96359 9 ALA 7 ALA 9 -1.44358 10 ALA 7 ALA 10 -0.64290 11 ALA 8 ALA 10 -1.07848 12 ALA 14 ALA 16 -0.56122 13 ALA 15 ALA 17 -1.15587 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 11 ALA 13 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3311372249375 VDW energy between peptide-group centers: -18.7264737339403 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.62418 2 ALA 3 ALA 5 -0.97471 3 ALA 3 ALA 6 -0.59787 4 ALA 4 ALA 6 -1.59561 5 ALA 4 ALA 7 -0.48465 6 ALA 5 ALA 7 -0.82761 7 ALA 6 ALA 8 -0.81015 8 ALA 6 ALA 9 -0.34051 9 ALA 7 ALA 9 -1.02532 10 ALA 8 ALA 10 -0.73893 11 ALA 14 ALA 16 -1.15187 12 ALA 14 ALA 17 -0.34503 13 ALA 15 ALA 17 -0.86944 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.62418 2 ALA 3 ALA 5 -0.97471 3 ALA 3 ALA 6 -0.59787 4 ALA 4 ALA 6 -1.59561 5 ALA 4 ALA 7 -0.48465 6 ALA 5 ALA 7 -0.82761 7 ALA 6 ALA 8 -0.81015 8 ALA 6 ALA 9 -0.34051 9 ALA 7 ALA 9 -1.02532 10 ALA 8 ALA 10 -0.73893 11 ALA 14 ALA 16 -1.15187 12 ALA 14 ALA 17 -0.34503 13 ALA 15 ALA 17 -0.86944 Helix 1 2 8 UNRES seq: helix 3 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 11 ALA 13 16 ALA 11 ALA 14 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3607878921836 VDW energy between peptide-group centers: -17.6653646067580 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.58515 2 ALA 3 ALA 5 -1.32889 3 ALA 3 ALA 6 -0.51935 4 ALA 4 ALA 6 -1.23566 5 ALA 4 ALA 7 -0.57546 6 ALA 5 ALA 7 -1.56468 7 ALA 6 ALA 8 -0.74139 8 ALA 7 ALA 9 -1.04640 9 ALA 14 ALA 16 -1.26492 10 ALA 15 ALA 17 -0.51558 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.58515 2 ALA 3 ALA 5 -1.32889 3 ALA 3 ALA 6 -0.51935 4 ALA 4 ALA 6 -1.23566 5 ALA 4 ALA 7 -0.57546 6 ALA 5 ALA 7 -1.56468 7 ALA 6 ALA 8 -0.74139 8 ALA 7 ALA 9 -1.04640 9 ALA 14 ALA 16 -1.26492 10 ALA 15 ALA 17 -0.51558 Helix 1 2 8 UNRES seq: helix 3 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 11 ALA 13 15 D 12 ALA 14 16 ALA 13 ALA 15 17 ALA 13 ALA 16 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.9726858659183 VDW energy between peptide-group centers: -16.3092928041129 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.50215 2 ALA 3 ALA 5 -1.11483 3 ALA 3 ALA 6 -0.64721 4 ALA 4 ALA 6 -1.76033 5 ALA 4 ALA 7 -0.41375 6 ALA 5 ALA 7 -0.84977 7 ALA 5 ALA 8 -0.32040 8 ALA 6 ALA 8 -1.45797 9 ALA 7 ALA 9 -0.58264 10 ALA 14 ALA 16 -1.47376 11 ALA 14 ALA 17 -0.42785 12 ALA 15 ALA 17 -0.97694 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.50215 2 ALA 3 ALA 5 -1.11483 3 ALA 3 ALA 6 -0.64721 4 ALA 4 ALA 6 -1.76033 5 ALA 4 ALA 7 -0.41375 6 ALA 5 ALA 7 -0.84977 7 ALA 5 ALA 8 -0.32040 8 ALA 6 ALA 8 -1.45797 9 ALA 7 ALA 9 -0.58264 10 ALA 14 ALA 16 -1.47376 11 ALA 14 ALA 17 -0.42785 12 ALA 15 ALA 17 -0.97694 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 11 ALA 13 16 ALA 13 ALA 15 17 ALA 13 ALA 16 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.9794231671114 VDW energy between peptide-group centers: -17.3629801433633 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.26711 2 ALA 3 ALA 6 -0.31727 3 ALA 4 ALA 6 -0.83139 4 ALA 4 ALA 7 -0.40776 5 ALA 5 ALA 7 -1.67403 6 ALA 5 ALA 8 -0.85737 7 ALA 6 ALA 8 -1.16097 8 ALA 7 ALA 9 -0.76225 9 ALA 13 ALA 15 -0.83322 10 ALA 14 ALA 16 -0.91927 11 ALA 15 ALA 17 -0.64981 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.26711 2 ALA 3 ALA 6 -0.31727 3 ALA 4 ALA 6 -0.83139 4 ALA 4 ALA 7 -0.40776 5 ALA 5 ALA 7 -1.67403 6 ALA 5 ALA 8 -0.85737 7 ALA 6 ALA 8 -1.16097 8 ALA 7 ALA 9 -0.76225 9 ALA 13 ALA 15 -0.83322 10 ALA 14 ALA 16 -0.91927 11 ALA 15 ALA 17 -0.64981 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 9 D 12 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 13 ALA 16 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0749609318435 VDW energy between peptide-group centers: -19.0328061386897 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.98376 2 ALA 3 ALA 6 -0.36369 3 ALA 4 ALA 6 -1.23624 4 ALA 4 ALA 7 -0.43655 5 ALA 5 ALA 7 -1.22265 6 ALA 5 ALA 8 -0.73533 7 ALA 6 ALA 8 -1.37019 8 ALA 6 ALA 9 -0.40425 9 ALA 7 ALA 9 -0.77554 10 ALA 13 ALA 15 -0.81951 11 ALA 14 ALA 16 -0.58473 12 ALA 15 ALA 17 -0.91631 13 ALA 15 ALA 18 -0.33513 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.98376 2 ALA 3 ALA 6 -0.36369 3 ALA 4 ALA 6 -1.23624 4 ALA 4 ALA 7 -0.43655 5 ALA 5 ALA 7 -1.22265 6 ALA 5 ALA 8 -0.73533 7 ALA 6 ALA 8 -1.37019 8 ALA 6 ALA 9 -0.40425 9 ALA 7 ALA 9 -0.77554 10 ALA 13 ALA 15 -0.81951 11 ALA 14 ALA 16 -0.58473 12 ALA 15 ALA 17 -0.91631 13 ALA 15 ALA 18 -0.33513 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 10 D 12 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.4273776024227 VDW energy between peptide-group centers: -16.9086947223695 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.01330 2 ALA 3 ALA 6 -0.56826 3 ALA 4 ALA 6 -1.45818 4 ALA 4 ALA 7 -0.76598 5 ALA 5 ALA 7 -1.36897 6 ALA 5 ALA 8 -0.45443 7 ALA 6 ALA 8 -1.28746 8 ALA 6 ALA 9 -0.34519 9 ALA 7 ALA 9 -1.05360 10 ALA 14 ALA 16 -1.10121 11 ALA 15 ALA 17 -0.62303 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.01330 2 ALA 3 ALA 6 -0.56826 3 ALA 4 ALA 6 -1.45818 4 ALA 4 ALA 7 -0.76598 5 ALA 5 ALA 7 -1.36897 6 ALA 5 ALA 8 -0.45443 7 ALA 6 ALA 8 -1.28746 8 ALA 6 ALA 9 -0.34519 9 ALA 7 ALA 9 -1.05360 10 ALA 14 ALA 16 -1.10121 11 ALA 15 ALA 17 -0.62303 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 14 ALA 18 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.1970426091004 VDW energy between peptide-group centers: -15.7284322433471 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.49461 2 ALA 3 ALA 6 -0.71119 3 ALA 4 ALA 6 -1.32410 4 ALA 4 ALA 7 -0.44312 5 ALA 5 ALA 7 -0.90973 6 ALA 6 ALA 8 -0.81661 7 ALA 7 ALA 9 -1.05785 8 ALA 14 ALA 16 -1.59781 9 ALA 14 ALA 17 -0.31036 10 ALA 15 ALA 17 -0.84059 11 ALA 15 ALA 18 -0.34756 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.49461 2 ALA 3 ALA 6 -0.71119 3 ALA 4 ALA 6 -1.32410 4 ALA 4 ALA 7 -0.44312 5 ALA 5 ALA 7 -0.90973 6 ALA 6 ALA 8 -0.81661 7 ALA 7 ALA 9 -1.05785 8 ALA 14 ALA 16 -1.59781 9 ALA 14 ALA 17 -0.31036 10 ALA 15 ALA 17 -0.84059 11 ALA 15 ALA 18 -0.34756 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 8 ALA 10 12 ALA 9 ALA 11 13 ALA 13 ALA 15 14 ALA 14 ALA 16 15 ALA 14 ALA 17 16 ALA 15 ALA 17 17 ALA 15 ALA 18 18 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.0565649660801 VDW energy between peptide-group centers: -17.2300736251049 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.02084 2 ALA 3 ALA 6 -0.33780 3 ALA 4 ALA 6 -0.97788 4 ALA 5 ALA 7 -0.84480 5 ALA 6 ALA 8 -1.26328 6 ALA 6 ALA 9 -0.43738 7 ALA 7 ALA 9 -1.22456 8 ALA 14 ALA 16 -0.88299 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.02084 2 ALA 3 ALA 6 -0.33780 3 ALA 4 ALA 6 -0.97788 4 ALA 5 ALA 7 -0.84480 5 ALA 6 ALA 8 -1.26328 6 ALA 6 ALA 9 -0.43738 7 ALA 7 ALA 9 -1.22456 8 ALA 14 ALA 16 -0.88299 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 8 D 12 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 10 D 12 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.0695634502263 VDW energy between peptide-group centers: -16.5180264003193 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.51090 2 ALA 3 ALA 6 -0.41574 3 ALA 4 ALA 6 -0.99329 4 ALA 5 ALA 7 -1.03185 5 ALA 5 ALA 8 -0.49594 6 ALA 6 ALA 8 -1.51465 7 ALA 6 ALA 9 -0.60552 8 ALA 7 ALA 9 -1.11311 9 ALA 15 ALA 17 -0.52549 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.51090 2 ALA 3 ALA 6 -0.41574 3 ALA 4 ALA 6 -0.99329 4 ALA 5 ALA 7 -1.03185 5 ALA 5 ALA 8 -0.49594 6 ALA 6 ALA 8 -1.51465 7 ALA 6 ALA 9 -0.60552 8 ALA 7 ALA 9 -1.11311 9 ALA 15 ALA 17 -0.52549 UNRES seq: Velocities reset to random values, time 1491.12 Momenta zeroed out, time 1491.12 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 10 D 12 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.5157806574458 VDW energy between peptide-group centers: -17.9675449533592 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.44427 2 ALA 3 ALA 6 -0.55746 3 ALA 4 ALA 6 -0.89940 4 ALA 4 ALA 7 -0.39372 5 ALA 5 ALA 7 -1.14525 6 ALA 5 ALA 8 -0.72397 7 ALA 6 ALA 8 -1.26111 8 ALA 6 ALA 9 -0.35709 9 ALA 7 ALA 9 -0.78649 10 ALA 15 ALA 17 -0.67104 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.44427 2 ALA 3 ALA 6 -0.55746 3 ALA 4 ALA 6 -0.89940 4 ALA 4 ALA 7 -0.39372 5 ALA 5 ALA 7 -1.14525 6 ALA 5 ALA 8 -0.72397 7 ALA 6 ALA 8 -1.26111 8 ALA 6 ALA 9 -0.35709 9 ALA 7 ALA 9 -0.78649 10 ALA 15 ALA 17 -0.67104 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 9 D 12 15 ALA 10 D 12 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3890325729012 VDW energy between peptide-group centers: -17.2288586547423 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.34101 2 ALA 3 ALA 6 -0.32541 3 ALA 4 ALA 6 -1.09801 4 ALA 4 ALA 7 -0.39567 5 ALA 5 ALA 7 -1.31361 6 ALA 5 ALA 8 -0.56949 7 ALA 6 ALA 8 -1.31454 8 ALA 6 ALA 9 -0.63038 9 ALA 7 ALA 9 -1.28018 10 ALA 14 ALA 16 -0.90311 11 ALA 15 ALA 17 -0.92543 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.34101 2 ALA 3 ALA 6 -0.32541 3 ALA 4 ALA 6 -1.09801 4 ALA 4 ALA 7 -0.39567 5 ALA 5 ALA 7 -1.31361 6 ALA 5 ALA 8 -0.56949 7 ALA 6 ALA 8 -1.31454 8 ALA 6 ALA 9 -0.63038 9 ALA 7 ALA 9 -1.28018 10 ALA 14 ALA 16 -0.90311 11 ALA 15 ALA 17 -0.92543 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 8 ALA 10 12 ALA 9 ALA 11 13 D 12 ALA 14 14 ALA 13 ALA 15 15 ALA 14 ALA 16 16 ALA 14 ALA 17 17 ALA 14 ALA 18 18 ALA 15 ALA 17 19 ALA 16 ALA 18 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.6577726102587 VDW energy between peptide-group centers: -18.0390618259796 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.06692 2 ALA 3 ALA 6 -0.41604 3 ALA 4 ALA 6 -1.31387 4 ALA 4 ALA 7 -0.42951 5 ALA 5 ALA 7 -1.06970 6 ALA 5 ALA 8 -0.33817 7 ALA 6 ALA 8 -1.06954 8 ALA 6 ALA 9 -0.34424 9 ALA 7 ALA 9 -1.16464 10 ALA 14 ALA 16 -1.28880 11 ALA 14 ALA 17 -0.48518 12 ALA 15 ALA 17 -0.73339 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.06692 2 ALA 3 ALA 6 -0.41604 3 ALA 4 ALA 6 -1.31387 4 ALA 4 ALA 7 -0.42951 5 ALA 5 ALA 7 -1.06970 6 ALA 5 ALA 8 -0.33817 7 ALA 6 ALA 8 -1.06954 8 ALA 6 ALA 9 -0.34424 9 ALA 7 ALA 9 -1.16464 10 ALA 14 ALA 16 -1.28880 11 ALA 14 ALA 17 -0.48518 12 ALA 15 ALA 17 -0.73339 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 8 D 12 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 10 D 12 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 14 ALA 19 23 ALA 15 ALA 17 24 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7382594524302 VDW energy between peptide-group centers: -20.3630270438142 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.12457 2 ALA 3 ALA 6 -0.85713 3 ALA 4 ALA 6 -1.57625 4 ALA 4 ALA 7 -0.72833 5 ALA 5 ALA 7 -1.06528 6 ALA 5 ALA 8 -0.38119 7 ALA 6 ALA 8 -1.02895 8 ALA 7 ALA 9 -0.54773 9 ALA 14 ALA 16 -0.74203 10 ALA 15 ALA 17 -0.55369 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.12457 2 ALA 3 ALA 6 -0.85713 3 ALA 4 ALA 6 -1.57625 4 ALA 4 ALA 7 -0.72833 5 ALA 5 ALA 7 -1.06528 6 ALA 5 ALA 8 -0.38119 7 ALA 6 ALA 8 -1.02895 8 ALA 7 ALA 9 -0.54773 9 ALA 14 ALA 16 -0.74203 10 ALA 15 ALA 17 -0.55369 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 8 D 12 14 ALA 9 ALA 11 15 ALA 9 D 12 16 ALA 10 D 12 17 ALA 13 ALA 15 18 ALA 13 ALA 16 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 14 ALA 19 23 ALA 14 ALA 20 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.1819752875154 VDW energy between peptide-group centers: -21.7999569199922 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.22925 2 ALA 3 ALA 6 -0.41766 3 ALA 4 ALA 6 -1.03378 4 ALA 4 ALA 7 -0.56344 5 ALA 5 ALA 7 -1.51635 6 ALA 5 ALA 8 -0.51815 7 ALA 6 ALA 8 -1.17097 8 ALA 7 ALA 9 -0.68508 9 ALA 13 ALA 15 -0.94497 10 ALA 14 ALA 16 -0.89126 11 ALA 14 ALA 18 -0.34153 12 ALA 15 ALA 17 -0.71191 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.22925 2 ALA 3 ALA 6 -0.41766 3 ALA 4 ALA 6 -1.03378 4 ALA 4 ALA 7 -0.56344 5 ALA 5 ALA 7 -1.51635 6 ALA 5 ALA 8 -0.51815 7 ALA 6 ALA 8 -1.17097 8 ALA 7 ALA 9 -0.68508 9 ALA 13 ALA 15 -0.94497 10 ALA 14 ALA 16 -0.89126 11 ALA 14 ALA 18 -0.34153 12 ALA 15 ALA 17 -0.71191 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 8 D 12 15 ALA 8 ALA 16 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 10 D 12 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 13 ALA 16 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 14 ALA 18 26 ALA 14 ALA 19 27 ALA 15 ALA 17 28 ALA 16 ALA 18 29 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.7451845517282 VDW energy between peptide-group centers: -19.4477764253002 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.86409 2 ALA 4 ALA 6 -0.63227 3 ALA 5 ALA 7 -1.14275 4 ALA 5 ALA 8 -0.47167 5 ALA 6 ALA 8 -1.37296 6 ALA 7 ALA 9 -0.92693 7 ALA 8 ALA 10 -1.27166 8 ALA 13 ALA 15 -0.60509 9 ALA 14 ALA 16 -1.49193 10 ALA 14 ALA 17 -0.31541 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.86409 2 ALA 4 ALA 6 -0.63227 3 ALA 5 ALA 7 -1.14275 4 ALA 5 ALA 8 -0.47167 5 ALA 6 ALA 8 -1.37296 6 ALA 7 ALA 9 -0.92693 7 ALA 8 ALA 10 -1.27166 8 ALA 13 ALA 15 -0.60509 9 ALA 14 ALA 16 -1.49193 10 ALA 14 ALA 17 -0.31541 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 5 ALA 7 6 ALA 5 ALA 8 7 ALA 6 ALA 8 8 ALA 6 ALA 9 9 ALA 7 ALA 9 10 ALA 7 ALA 10 11 ALA 8 ALA 10 12 ALA 8 ALA 11 13 ALA 8 ALA 16 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 13 ALA 16 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.1506492417145 VDW energy between peptide-group centers: -19.3179478882600 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.65921 2 ALA 4 ALA 6 -0.57263 3 ALA 5 ALA 7 -1.10693 4 ALA 5 ALA 8 -0.50099 5 ALA 6 ALA 8 -1.30765 6 ALA 6 ALA 9 -0.38171 7 ALA 7 ALA 9 -1.23397 8 ALA 7 ALA 10 -0.56739 9 ALA 8 ALA 10 -1.42148 10 ALA 8 ALA 16 -0.33728 11 ALA 13 ALA 15 -0.67869 12 ALA 14 ALA 16 -0.92447 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.65921 2 ALA 4 ALA 6 -0.57263 3 ALA 5 ALA 7 -1.10693 4 ALA 5 ALA 8 -0.50099 5 ALA 6 ALA 8 -1.30765 6 ALA 6 ALA 9 -0.38171 7 ALA 7 ALA 9 -1.23397 8 ALA 7 ALA 10 -0.56739 9 ALA 8 ALA 10 -1.42148 10 ALA 8 ALA 16 -0.33728 11 ALA 13 ALA 15 -0.67869 12 ALA 14 ALA 16 -0.92447 Helix 1 4 11 UNRES seq: helix 5 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 16 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 13 ALA 16 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 15 ALA 17 25 ALA 16 ALA 18 26 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.9882312997299 VDW energy between peptide-group centers: -19.2742667844011 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.55757 2 ALA 4 ALA 6 -1.60653 3 ALA 4 ALA 7 -0.54105 4 ALA 5 ALA 7 -0.97529 5 ALA 5 ALA 8 -0.56018 6 ALA 6 ALA 8 -1.59189 7 ALA 6 ALA 9 -0.46321 8 ALA 7 ALA 9 -0.89667 9 ALA 8 ALA 10 -0.78751 10 ALA 14 ALA 16 -1.46678 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.55757 2 ALA 4 ALA 6 -1.60653 3 ALA 4 ALA 7 -0.54105 4 ALA 5 ALA 7 -0.97529 5 ALA 5 ALA 8 -0.56018 6 ALA 6 ALA 8 -1.59189 7 ALA 6 ALA 9 -0.46321 8 ALA 7 ALA 9 -0.89667 9 ALA 8 ALA 10 -0.78751 10 ALA 14 ALA 16 -1.46678 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 16 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 13 ALA 15 18 ALA 13 ALA 16 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 15 ALA 17 22 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8683883499351 VDW energy between peptide-group centers: -18.6812709879026 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.86870 2 ALA 4 ALA 6 -1.07629 3 ALA 4 ALA 7 -0.72659 4 ALA 5 ALA 7 -1.53905 5 ALA 5 ALA 8 -0.37225 6 ALA 6 ALA 8 -0.75098 7 ALA 7 ALA 9 -1.38617 8 ALA 13 ALA 15 -0.64742 9 ALA 13 ALA 16 -0.33793 10 ALA 14 ALA 16 -1.59843 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.86870 2 ALA 4 ALA 6 -1.07629 3 ALA 4 ALA 7 -0.72659 4 ALA 5 ALA 7 -1.53905 5 ALA 5 ALA 8 -0.37225 6 ALA 6 ALA 8 -0.75098 7 ALA 7 ALA 9 -1.38617 8 ALA 13 ALA 15 -0.64742 9 ALA 13 ALA 16 -0.33793 10 ALA 14 ALA 16 -1.59843 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 16 14 ALA 9 ALA 11 15 ALA 13 ALA 15 16 ALA 13 ALA 16 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 15 ALA 17 20 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3244603999813 VDW energy between peptide-group centers: -19.0585811120449 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.25724 2 ALA 3 ALA 6 -0.47235 3 ALA 4 ALA 6 -1.07187 4 ALA 4 ALA 7 -0.35505 5 ALA 5 ALA 7 -1.11191 6 ALA 5 ALA 8 -0.32456 7 ALA 6 ALA 8 -1.09073 8 ALA 7 ALA 9 -0.92470 9 ALA 8 ALA 10 -0.68220 10 ALA 13 ALA 15 -0.79671 11 ALA 14 ALA 16 -1.16085 12 ALA 15 ALA 17 -0.71324 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.25724 2 ALA 3 ALA 6 -0.47235 3 ALA 4 ALA 6 -1.07187 4 ALA 4 ALA 7 -0.35505 5 ALA 5 ALA 7 -1.11191 6 ALA 5 ALA 8 -0.32456 7 ALA 6 ALA 8 -1.09073 8 ALA 7 ALA 9 -0.92470 9 ALA 8 ALA 10 -0.68220 10 ALA 13 ALA 15 -0.79671 11 ALA 14 ALA 16 -1.16085 12 ALA 15 ALA 17 -0.71324 Helix 1 3 9 UNRES seq: helix 4 10 Velocities reset to random values, time 1580.93 Momenta zeroed out, time 1580.93 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 13 ALA 15 16 ALA 13 ALA 16 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 15 ALA 17 20 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.9368159721329 VDW energy between peptide-group centers: -16.2309761979665 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.76461 2 ALA 3 ALA 6 -0.74412 3 ALA 4 ALA 6 -1.27056 4 ALA 4 ALA 7 -0.30063 5 ALA 5 ALA 7 -1.04721 6 ALA 5 ALA 8 -0.35941 7 ALA 6 ALA 8 -1.46603 8 ALA 7 ALA 9 -0.89115 9 ALA 8 ALA 10 -0.97324 10 ALA 13 ALA 15 -0.92765 11 ALA 14 ALA 16 -0.99443 12 ALA 15 ALA 17 -0.75558 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.76461 2 ALA 3 ALA 6 -0.74412 3 ALA 4 ALA 6 -1.27056 4 ALA 4 ALA 7 -0.30063 5 ALA 5 ALA 7 -1.04721 6 ALA 5 ALA 8 -0.35941 7 ALA 6 ALA 8 -1.46603 8 ALA 7 ALA 9 -0.89115 9 ALA 8 ALA 10 -0.97324 10 ALA 13 ALA 15 -0.92765 11 ALA 14 ALA 16 -0.99443 12 ALA 15 ALA 17 -0.75558 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 8 ALA 10 12 ALA 9 ALA 11 13 ALA 13 ALA 15 14 ALA 13 ALA 16 15 ALA 14 ALA 16 16 ALA 14 ALA 17 17 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.1145287711549 VDW energy between peptide-group centers: -16.6002282993407 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.17312 2 ALA 3 ALA 6 -0.44681 3 ALA 4 ALA 6 -1.08077 4 ALA 5 ALA 7 -0.93349 5 ALA 6 ALA 8 -0.54117 6 ALA 7 ALA 9 -0.68289 7 ALA 13 ALA 15 -0.89575 8 ALA 14 ALA 16 -1.38775 9 ALA 15 ALA 17 -0.57139 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.17312 2 ALA 3 ALA 6 -0.44681 3 ALA 4 ALA 6 -1.08077 4 ALA 5 ALA 7 -0.93349 5 ALA 6 ALA 8 -0.54117 6 ALA 7 ALA 9 -0.68289 7 ALA 13 ALA 15 -0.89575 8 ALA 14 ALA 16 -1.38775 9 ALA 15 ALA 17 -0.57139 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 7 ALA 9 10 ALA 8 ALA 10 11 ALA 9 ALA 11 12 ALA 13 ALA 15 13 ALA 13 ALA 16 14 ALA 14 ALA 16 15 ALA 14 ALA 17 16 ALA 15 ALA 17 17 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.16359654660086 VDW energy between peptide-group centers: -15.9549896595829 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.19280 2 ALA 3 ALA 6 -0.46252 3 ALA 4 ALA 6 -1.29052 4 ALA 4 ALA 7 -0.44315 5 ALA 5 ALA 7 -1.11204 6 ALA 6 ALA 8 -0.58801 7 ALA 7 ALA 9 -0.52498 8 ALA 14 ALA 16 -0.92109 9 ALA 15 ALA 17 -0.51193 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.19280 2 ALA 3 ALA 6 -0.46252 3 ALA 4 ALA 6 -1.29052 4 ALA 4 ALA 7 -0.44315 5 ALA 5 ALA 7 -1.11204 6 ALA 6 ALA 8 -0.58801 7 ALA 7 ALA 9 -0.52498 8 ALA 14 ALA 16 -0.92109 9 ALA 15 ALA 17 -0.51193 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 11 ALA 13 15 ALA 13 ALA 15 16 ALA 13 ALA 16 17 ALA 14 ALA 16 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -8.63437495008492 VDW energy between peptide-group centers: -15.4871986972359 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.88399 2 ALA 3 ALA 6 -0.36649 3 ALA 4 ALA 6 -1.16589 4 ALA 4 ALA 7 -0.79584 5 ALA 5 ALA 7 -1.41613 6 ALA 5 ALA 8 -0.34288 7 ALA 6 ALA 8 -0.70019 8 ALA 13 ALA 15 -0.68011 9 ALA 14 ALA 16 -0.50590 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.88399 2 ALA 3 ALA 6 -0.36649 3 ALA 4 ALA 6 -1.16589 4 ALA 4 ALA 7 -0.79584 5 ALA 5 ALA 7 -1.41613 6 ALA 5 ALA 8 -0.34288 7 ALA 6 ALA 8 -0.70019 8 ALA 13 ALA 15 -0.68011 9 ALA 14 ALA 16 -0.50590 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 11 ALA 13 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 13 ALA 16 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -8.51710464836489 VDW energy between peptide-group centers: -16.8542608772788 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.80254 2 ALA 3 ALA 6 -0.31131 3 ALA 4 ALA 6 -1.13577 4 ALA 4 ALA 7 -0.66654 5 ALA 5 ALA 7 -1.17605 6 ALA 5 ALA 8 -0.48522 7 ALA 6 ALA 8 -0.85977 8 ALA 13 ALA 15 -0.66840 9 ALA 14 ALA 16 -0.56340 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.80254 2 ALA 3 ALA 6 -0.31131 3 ALA 4 ALA 6 -1.13577 4 ALA 4 ALA 7 -0.66654 5 ALA 5 ALA 7 -1.17605 6 ALA 5 ALA 8 -0.48522 7 ALA 6 ALA 8 -0.85977 8 ALA 13 ALA 15 -0.66840 9 ALA 14 ALA 16 -0.56340 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 11 ALA 13 16 ALA 11 ALA 14 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.9276790932340 VDW energy between peptide-group centers: -12.8803951525433 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.26297 2 ALA 3 ALA 6 -0.34808 3 ALA 4 ALA 6 -1.70723 4 ALA 4 ALA 7 -0.61808 5 ALA 5 ALA 7 -1.28011 6 ALA 5 ALA 8 -0.84001 7 ALA 6 ALA 8 -1.62874 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.26297 2 ALA 3 ALA 6 -0.34808 3 ALA 4 ALA 6 -1.70723 4 ALA 4 ALA 7 -0.61808 5 ALA 5 ALA 7 -1.28011 6 ALA 5 ALA 8 -0.84001 7 ALA 6 ALA 8 -1.62874 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 5 ALA 7 6 ALA 5 ALA 8 7 ALA 5 ALA 9 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 8 ALA 10 12 ALA 9 ALA 11 13 ALA 11 ALA 13 14 ALA 11 ALA 14 15 D 12 ALA 14 16 ALA 13 ALA 15 17 ALA 14 ALA 16 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -8.57934375786209 VDW energy between peptide-group centers: -14.3748795447226 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.53756 2 ALA 4 ALA 6 -0.59256 3 ALA 5 ALA 7 -1.29470 4 ALA 5 ALA 8 -0.76477 5 ALA 6 ALA 8 -1.54388 6 ALA 6 ALA 9 -0.54016 7 ALA 7 ALA 9 -1.06601 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.53756 2 ALA 4 ALA 6 -0.59256 3 ALA 5 ALA 7 -1.29470 4 ALA 5 ALA 8 -0.76477 5 ALA 6 ALA 8 -1.54388 6 ALA 6 ALA 9 -0.54016 7 ALA 7 ALA 9 -1.06601 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 8 ALA 10 12 ALA 9 ALA 11 13 ALA 11 ALA 13 14 ALA 11 ALA 14 15 D 12 ALA 14 16 ALA 13 ALA 15 17 ALA 14 ALA 16 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -7.98856436919268 VDW energy between peptide-group centers: -14.2401022082432 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.99020 2 ALA 4 ALA 6 -0.95257 3 ALA 5 ALA 7 -1.25253 4 ALA 5 ALA 8 -0.44348 5 ALA 6 ALA 8 -0.95137 6 ALA 6 ALA 9 -0.38852 7 ALA 7 ALA 9 -1.01956 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.99020 2 ALA 4 ALA 6 -0.95257 3 ALA 5 ALA 7 -1.25253 4 ALA 5 ALA 8 -0.44348 5 ALA 6 ALA 8 -0.95137 6 ALA 6 ALA 9 -0.38852 7 ALA 7 ALA 9 -1.01956 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 8 ALA 10 12 ALA 9 ALA 11 13 ALA 10 D 12 14 ALA 11 ALA 13 15 D 12 ALA 14 16 ALA 13 ALA 15 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.16402916388548 VDW energy between peptide-group centers: -13.5263490253141 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.20524 2 ALA 3 ALA 6 -0.64732 3 ALA 4 ALA 6 -1.53471 4 ALA 4 ALA 7 -0.40741 5 ALA 5 ALA 7 -0.90252 6 ALA 5 ALA 8 -0.42237 7 ALA 6 ALA 8 -1.42601 8 ALA 6 ALA 9 -0.30646 9 ALA 7 ALA 9 -0.66312 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.20524 2 ALA 3 ALA 6 -0.64732 3 ALA 4 ALA 6 -1.53471 4 ALA 4 ALA 7 -0.40741 5 ALA 5 ALA 7 -0.90252 6 ALA 5 ALA 8 -0.42237 7 ALA 6 ALA 8 -1.42601 8 ALA 6 ALA 9 -0.30646 9 ALA 7 ALA 9 -0.66312 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 14 ALA 16 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.7122664253860 VDW energy between peptide-group centers: -12.6777514474622 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.73843 2 ALA 3 ALA 6 -1.02310 3 ALA 4 ALA 6 -1.34572 4 ALA 4 ALA 7 -0.81998 5 ALA 5 ALA 7 -1.33616 6 ALA 5 ALA 8 -0.31348 7 ALA 6 ALA 8 -0.67983 8 ALA 7 ALA 9 -1.17009 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.73843 2 ALA 3 ALA 6 -1.02310 3 ALA 4 ALA 6 -1.34572 4 ALA 4 ALA 7 -0.81998 5 ALA 5 ALA 7 -1.33616 6 ALA 5 ALA 8 -0.31348 7 ALA 6 ALA 8 -0.67983 8 ALA 7 ALA 9 -1.17009 Helix 1 3 9 UNRES seq: helix 4 10 Velocities reset to random values, time 1667.12 Momenta zeroed out, time 1667.12 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 11 ALA 13 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.37229263630821 VDW energy between peptide-group centers: -12.6642022773613 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.11860 2 ALA 3 ALA 6 -0.47070 3 ALA 4 ALA 6 -1.15382 4 ALA 4 ALA 7 -0.67932 5 ALA 5 ALA 7 -1.55949 6 ALA 5 ALA 8 -0.33433 7 ALA 6 ALA 8 -0.81096 8 ALA 7 ALA 9 -1.42070 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.11860 2 ALA 3 ALA 6 -0.47070 3 ALA 4 ALA 6 -1.15382 4 ALA 4 ALA 7 -0.67932 5 ALA 5 ALA 7 -1.55949 6 ALA 5 ALA 8 -0.33433 7 ALA 6 ALA 8 -0.81096 8 ALA 7 ALA 9 -1.42070 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 8 ALA 10 12 ALA 9 ALA 11 13 ALA 9 D 12 14 ALA 10 D 12 15 ALA 11 ALA 13 16 ALA 13 ALA 15 17 ALA 14 ALA 16 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -7.68600468481076 VDW energy between peptide-group centers: -13.5641396130727 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.86958 2 ALA 3 ALA 6 -0.38340 3 ALA 4 ALA 6 -1.14033 4 ALA 5 ALA 7 -0.95272 5 ALA 6 ALA 8 -0.77501 6 ALA 7 ALA 9 -0.54472 7 ALA 13 ALA 15 -1.19403 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.86958 2 ALA 3 ALA 6 -0.38340 3 ALA 4 ALA 6 -1.14033 4 ALA 5 ALA 7 -0.95272 5 ALA 6 ALA 8 -0.77501 6 ALA 7 ALA 9 -0.54472 7 ALA 13 ALA 15 -1.19403 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 9 D 12 15 ALA 10 D 12 16 ALA 11 ALA 13 17 ALA 13 ALA 15 18 ALA 14 ALA 16 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -7.73476070964097 VDW energy between peptide-group centers: -13.2332583035317 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.45395 2 ALA 3 ALA 6 -0.56407 3 ALA 4 ALA 6 -1.18626 4 ALA 6 ALA 8 -0.99684 5 ALA 13 ALA 15 -0.65346 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.45395 2 ALA 3 ALA 6 -0.56407 3 ALA 4 ALA 6 -1.18626 4 ALA 6 ALA 8 -0.99684 5 ALA 13 ALA 15 -0.65346 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 11 ALA 13 16 ALA 13 ALA 15 17 ALA 14 ALA 16 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -6.94998356582156 VDW energy between peptide-group centers: -13.5989391266185 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.96163 2 ALA 4 ALA 6 -0.78390 3 ALA 6 ALA 8 -1.38746 4 ALA 7 ALA 9 -0.59884 5 ALA 13 ALA 15 -0.51840 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.96163 2 ALA 4 ALA 6 -0.78390 3 ALA 6 ALA 8 -1.38746 4 ALA 7 ALA 9 -0.59884 5 ALA 13 ALA 15 -0.51840 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 11 ALA 13 15 D 12 ALA 14 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.56997405931006 VDW energy between peptide-group centers: -13.6835653715764 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.82582 2 ALA 4 ALA 6 -0.83473 3 ALA 5 ALA 7 -1.35498 4 ALA 5 ALA 8 -0.62255 5 ALA 6 ALA 8 -1.53783 6 ALA 6 ALA 9 -0.56861 7 ALA 7 ALA 9 -1.21014 8 ALA 13 ALA 15 -0.58537 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.82582 2 ALA 4 ALA 6 -0.83473 3 ALA 5 ALA 7 -1.35498 4 ALA 5 ALA 8 -0.62255 5 ALA 6 ALA 8 -1.53783 6 ALA 6 ALA 9 -0.56861 7 ALA 7 ALA 9 -1.21014 8 ALA 13 ALA 15 -0.58537 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 11 ALA 13 18 ALA 11 ALA 14 19 ALA 11 ALA 15 20 D 12 ALA 14 21 D 12 ALA 15 22 ALA 13 ALA 15 23 ALA 14 ALA 16 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.1444470796050 VDW energy between peptide-group centers: -14.6427418202595 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.95948 2 ALA 3 ALA 6 -0.39159 3 ALA 4 ALA 6 -1.28477 4 ALA 4 ALA 7 -0.82957 5 ALA 5 ALA 7 -1.53780 6 ALA 5 ALA 8 -0.93838 7 ALA 6 ALA 8 -1.31153 8 ALA 6 ALA 9 -0.86861 9 ALA 7 ALA 9 -1.35018 10 ALA 13 ALA 15 -0.71845 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.95948 2 ALA 3 ALA 6 -0.39159 3 ALA 4 ALA 6 -1.28477 4 ALA 4 ALA 7 -0.82957 5 ALA 5 ALA 7 -1.53780 6 ALA 5 ALA 8 -0.93838 7 ALA 6 ALA 8 -1.31153 8 ALA 6 ALA 9 -0.86861 9 ALA 7 ALA 9 -1.35018 10 ALA 13 ALA 15 -0.71845 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 14 ALA 16 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.8135218911393 VDW energy between peptide-group centers: -15.5172815783115 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.94551 2 ALA 3 ALA 6 -0.57495 3 ALA 4 ALA 6 -1.51124 4 ALA 4 ALA 7 -0.56393 5 ALA 5 ALA 7 -0.92255 6 ALA 5 ALA 8 -0.56628 7 ALA 6 ALA 8 -1.49743 8 ALA 6 ALA 9 -0.57498 9 ALA 7 ALA 9 -1.13802 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.94551 2 ALA 3 ALA 6 -0.57495 3 ALA 4 ALA 6 -1.51124 4 ALA 4 ALA 7 -0.56393 5 ALA 5 ALA 7 -0.92255 6 ALA 5 ALA 8 -0.56628 7 ALA 6 ALA 8 -1.49743 8 ALA 6 ALA 9 -0.57498 9 ALA 7 ALA 9 -1.13802 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.59321002950731 VDW energy between peptide-group centers: -14.8480370755980 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.20441 2 ALA 3 ALA 6 -0.43660 3 ALA 4 ALA 6 -0.96702 4 ALA 4 ALA 7 -0.31556 5 ALA 5 ALA 7 -1.18064 6 ALA 6 ALA 8 -0.82017 7 ALA 7 ALA 9 -1.33956 8 ALA 8 ALA 10 -0.76434 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.20441 2 ALA 3 ALA 6 -0.43660 3 ALA 4 ALA 6 -0.96702 4 ALA 4 ALA 7 -0.31556 5 ALA 5 ALA 7 -1.18064 6 ALA 6 ALA 8 -0.82017 7 ALA 7 ALA 9 -1.33956 8 ALA 8 ALA 10 -0.76434 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -8.94544082320929 VDW energy between peptide-group centers: -14.3909918131739 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.61721 2 ALA 3 ALA 6 -0.36534 3 ALA 4 ALA 6 -0.77045 4 ALA 5 ALA 7 -0.93573 5 ALA 6 ALA 8 -0.68965 6 ALA 7 ALA 9 -1.09227 7 ALA 7 ALA 10 -0.31855 8 ALA 8 ALA 10 -0.84221 9 ALA 13 ALA 15 -0.51133 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.61721 2 ALA 3 ALA 6 -0.36534 3 ALA 4 ALA 6 -0.77045 4 ALA 5 ALA 7 -0.93573 5 ALA 6 ALA 8 -0.68965 6 ALA 7 ALA 9 -1.09227 7 ALA 7 ALA 10 -0.31855 8 ALA 8 ALA 10 -0.84221 9 ALA 13 ALA 15 -0.51133 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.7310897994873 VDW energy between peptide-group centers: -14.0113405230435 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.39225 2 ALA 3 ALA 6 -0.38714 3 ALA 4 ALA 6 -1.05031 4 ALA 5 ALA 7 -1.42480 5 ALA 6 ALA 8 -0.75930 6 ALA 6 ALA 9 -0.34162 7 ALA 7 ALA 9 -1.39834 8 ALA 7 ALA 10 -0.39367 9 ALA 8 ALA 10 -0.88917 10 ALA 13 ALA 15 -0.70114 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.39225 2 ALA 3 ALA 6 -0.38714 3 ALA 4 ALA 6 -1.05031 4 ALA 5 ALA 7 -1.42480 5 ALA 6 ALA 8 -0.75930 6 ALA 6 ALA 9 -0.34162 7 ALA 7 ALA 9 -1.39834 8 ALA 7 ALA 10 -0.39367 9 ALA 8 ALA 10 -0.88917 10 ALA 13 ALA 15 -0.70114 UNRES seq: Velocities reset to random values, time 1747.70 Momenta zeroed out, time 1747.70 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.2696458830701 VDW energy between peptide-group centers: -15.6308411130046 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.56305 2 ALA 4 ALA 6 -1.34340 3 ALA 4 ALA 7 -0.83621 4 ALA 5 ALA 7 -1.36095 5 ALA 5 ALA 8 -0.49800 6 ALA 6 ALA 8 -1.11968 7 ALA 6 ALA 9 -0.75577 8 ALA 7 ALA 9 -1.50006 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.56305 2 ALA 4 ALA 6 -1.34340 3 ALA 4 ALA 7 -0.83621 4 ALA 5 ALA 7 -1.36095 5 ALA 5 ALA 8 -0.49800 6 ALA 6 ALA 8 -1.11968 7 ALA 6 ALA 9 -0.75577 8 ALA 7 ALA 9 -1.50006 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.6388636738546 VDW energy between peptide-group centers: -11.3921581918018 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.65474 2 ALA 3 ALA 6 -0.73533 3 ALA 4 ALA 6 -1.36770 4 ALA 4 ALA 7 -0.81053 5 ALA 5 ALA 7 -1.78347 6 ALA 5 ALA 8 -1.03518 7 ALA 6 ALA 8 -1.61724 8 ALA 6 ALA 9 -0.70243 9 ALA 7 ALA 9 -1.10827 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.65474 2 ALA 3 ALA 6 -0.73533 3 ALA 4 ALA 6 -1.36770 4 ALA 4 ALA 7 -0.81053 5 ALA 5 ALA 7 -1.78347 6 ALA 5 ALA 8 -1.03518 7 ALA 6 ALA 8 -1.61724 8 ALA 6 ALA 9 -0.70243 9 ALA 7 ALA 9 -1.10827 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.8523125412795 VDW energy between peptide-group centers: -15.0172926775611 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.69805 2 ALA 3 ALA 6 -0.73615 3 ALA 4 ALA 6 -1.00696 4 ALA 4 ALA 7 -0.36565 5 ALA 5 ALA 7 -1.09429 6 ALA 5 ALA 8 -0.36249 7 ALA 6 ALA 8 -0.98766 8 ALA 6 ALA 9 -0.39684 9 ALA 7 ALA 9 -1.38712 10 ALA 8 ALA 10 -0.60479 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.69805 2 ALA 3 ALA 6 -0.73615 3 ALA 4 ALA 6 -1.00696 4 ALA 4 ALA 7 -0.36565 5 ALA 5 ALA 7 -1.09429 6 ALA 5 ALA 8 -0.36249 7 ALA 6 ALA 8 -0.98766 8 ALA 6 ALA 9 -0.39684 9 ALA 7 ALA 9 -1.38712 10 ALA 8 ALA 10 -0.60479 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.1627398786776 VDW energy between peptide-group centers: -15.5568105834786 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60649 2 ALA 3 ALA 5 -1.06460 3 ALA 3 ALA 6 -0.61643 4 ALA 4 ALA 6 -1.42952 5 ALA 4 ALA 7 -0.46206 6 ALA 5 ALA 7 -1.02284 7 ALA 5 ALA 8 -0.34107 8 ALA 6 ALA 8 -1.32965 9 ALA 6 ALA 9 -0.53729 10 ALA 7 ALA 9 -1.28356 11 ALA 8 ALA 10 -0.53593 12 ALA 14 ALA 16 -0.60666 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60649 2 ALA 3 ALA 5 -1.06460 3 ALA 3 ALA 6 -0.61643 4 ALA 4 ALA 6 -1.42952 5 ALA 4 ALA 7 -0.46206 6 ALA 5 ALA 7 -1.02284 7 ALA 5 ALA 8 -0.34107 8 ALA 6 ALA 8 -1.32965 9 ALA 6 ALA 9 -0.53729 10 ALA 7 ALA 9 -1.28356 11 ALA 8 ALA 10 -0.53593 12 ALA 14 ALA 16 -0.60666 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.0163809571512 VDW energy between peptide-group centers: -15.9275332514701 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.42716 2 ALA 3 ALA 6 -0.48325 3 ALA 4 ALA 6 -0.89237 4 ALA 4 ALA 7 -0.47358 5 ALA 5 ALA 7 -1.50799 6 ALA 5 ALA 8 -0.62127 7 ALA 6 ALA 8 -1.02687 8 ALA 6 ALA 9 -0.51906 9 ALA 7 ALA 9 -1.26326 10 ALA 8 ALA 10 -0.65627 11 ALA 14 ALA 16 -0.55064 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.42716 2 ALA 3 ALA 6 -0.48325 3 ALA 4 ALA 6 -0.89237 4 ALA 4 ALA 7 -0.47358 5 ALA 5 ALA 7 -1.50799 6 ALA 5 ALA 8 -0.62127 7 ALA 6 ALA 8 -1.02687 8 ALA 6 ALA 9 -0.51906 9 ALA 7 ALA 9 -1.26326 10 ALA 8 ALA 10 -0.65627 11 ALA 14 ALA 16 -0.55064 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 15 ALA 17 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.6451049771555 VDW energy between peptide-group centers: -15.6179154767704 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.11344 2 ALA 3 ALA 6 -0.51930 3 ALA 4 ALA 6 -1.35675 4 ALA 4 ALA 7 -0.60434 5 ALA 5 ALA 7 -1.27533 6 ALA 5 ALA 8 -0.75843 7 ALA 6 ALA 8 -1.33164 8 ALA 6 ALA 9 -0.56342 9 ALA 7 ALA 9 -0.93388 10 ALA 8 ALA 10 -0.55162 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.11344 2 ALA 3 ALA 6 -0.51930 3 ALA 4 ALA 6 -1.35675 4 ALA 4 ALA 7 -0.60434 5 ALA 5 ALA 7 -1.27533 6 ALA 5 ALA 8 -0.75843 7 ALA 6 ALA 8 -1.33164 8 ALA 6 ALA 9 -0.56342 9 ALA 7 ALA 9 -0.93388 10 ALA 8 ALA 10 -0.55162 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.2107823303162 VDW energy between peptide-group centers: -14.2277753140159 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.20724 2 ALA 3 ALA 6 -0.42734 3 ALA 4 ALA 6 -1.07949 4 ALA 4 ALA 7 -0.51730 5 ALA 5 ALA 7 -1.44976 6 ALA 5 ALA 8 -0.48518 7 ALA 6 ALA 8 -1.12593 8 ALA 6 ALA 9 -0.60854 9 ALA 7 ALA 9 -1.48070 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.20724 2 ALA 3 ALA 6 -0.42734 3 ALA 4 ALA 6 -1.07949 4 ALA 4 ALA 7 -0.51730 5 ALA 5 ALA 7 -1.44976 6 ALA 5 ALA 8 -0.48518 7 ALA 6 ALA 8 -1.12593 8 ALA 6 ALA 9 -0.60854 9 ALA 7 ALA 9 -1.48070 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 8 D 12 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.37367315796797 VDW energy between peptide-group centers: -15.2954809668505 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.92537 2 ALA 3 ALA 6 -0.41440 3 ALA 4 ALA 6 -1.19142 4 ALA 4 ALA 7 -0.41098 5 ALA 5 ALA 7 -0.83619 6 ALA 5 ALA 8 -0.41012 7 ALA 6 ALA 8 -1.45052 8 ALA 6 ALA 9 -0.45144 9 ALA 7 ALA 9 -1.01866 10 ALA 8 ALA 10 -0.53786 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.92537 2 ALA 3 ALA 6 -0.41440 3 ALA 4 ALA 6 -1.19142 4 ALA 4 ALA 7 -0.41098 5 ALA 5 ALA 7 -0.83619 6 ALA 5 ALA 8 -0.41012 7 ALA 6 ALA 8 -1.45052 8 ALA 6 ALA 9 -0.45144 9 ALA 7 ALA 9 -1.01866 10 ALA 8 ALA 10 -0.53786 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 11 ALA 13 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.1915300584151 VDW energy between peptide-group centers: -15.7643454107269 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.96358 2 ALA 3 ALA 6 -0.42370 3 ALA 4 ALA 6 -1.19866 4 ALA 4 ALA 7 -0.56495 5 ALA 5 ALA 7 -1.18536 6 ALA 5 ALA 8 -0.59845 7 ALA 6 ALA 8 -1.10918 8 ALA 7 ALA 9 -0.61890 9 ALA 8 ALA 10 -0.96331 10 ALA 15 ALA 17 -0.89440 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.96358 2 ALA 3 ALA 6 -0.42370 3 ALA 4 ALA 6 -1.19866 4 ALA 4 ALA 7 -0.56495 5 ALA 5 ALA 7 -1.18536 6 ALA 5 ALA 8 -0.59845 7 ALA 6 ALA 8 -1.10918 8 ALA 7 ALA 9 -0.61890 9 ALA 8 ALA 10 -0.96331 10 ALA 15 ALA 17 -0.89440 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 6 ALA 10 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.4956133786490 VDW energy between peptide-group centers: -13.4641402301614 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.62366 2 ALA 4 ALA 6 -1.39685 3 ALA 4 ALA 7 -0.73179 4 ALA 5 ALA 7 -1.61136 5 ALA 5 ALA 8 -0.55344 6 ALA 6 ALA 8 -1.03081 7 ALA 6 ALA 9 -0.49407 8 ALA 7 ALA 9 -1.35414 9 ALA 7 ALA 10 -0.64748 10 ALA 8 ALA 10 -1.23420 11 ALA 15 ALA 17 -1.28796 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.62366 2 ALA 4 ALA 6 -1.39685 3 ALA 4 ALA 7 -0.73179 4 ALA 5 ALA 7 -1.61136 5 ALA 5 ALA 8 -0.55344 6 ALA 6 ALA 8 -1.03081 7 ALA 6 ALA 9 -0.49407 8 ALA 7 ALA 9 -1.35414 9 ALA 7 ALA 10 -0.64748 10 ALA 8 ALA 10 -1.23420 11 ALA 15 ALA 17 -1.28796 Helix 1 3 11 UNRES seq: helix 4 12 Velocities reset to random values, time 1835.32 Momenta zeroed out, time 1835.32 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 9 ALA 11 15 ALA 14 ALA 16 16 ALA 14 ALA 17 17 ALA 15 ALA 17 18 ALA 16 ALA 18 19 ALA 17 ALA 19 20 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -8.38240108724873 VDW energy between peptide-group centers: -15.4700727337020 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -1.44969 2 ALA 4 ALA 7 -0.43634 3 ALA 5 ALA 7 -0.70552 4 ALA 6 ALA 8 -0.82168 5 ALA 6 ALA 9 -0.48554 6 ALA 7 ALA 9 -1.20546 7 ALA 15 ALA 17 -0.83199 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -1.44969 2 ALA 4 ALA 7 -0.43634 3 ALA 5 ALA 7 -0.70552 4 ALA 6 ALA 8 -0.82168 5 ALA 6 ALA 9 -0.48554 6 ALA 7 ALA 9 -1.20546 7 ALA 15 ALA 17 -0.83199 UNRES seq: PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 5 ALA 7 5 ALA 5 ALA 8 6 ALA 6 ALA 8 7 ALA 6 ALA 9 8 ALA 7 ALA 9 9 ALA 7 ALA 10 10 ALA 7 ALA 11 11 ALA 8 ALA 10 12 ALA 8 ALA 11 13 ALA 9 ALA 11 14 ALA 13 ALA 15 15 ALA 14 ALA 16 16 ALA 14 ALA 17 17 ALA 15 ALA 17 18 ALA 16 ALA 18 19 ALA 17 ALA 19 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.1547194946074 VDW energy between peptide-group centers: -15.0914505267729 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -1.11381 2 ALA 4 ALA 7 -0.61599 3 ALA 5 ALA 7 -1.32055 4 ALA 6 ALA 8 -0.76911 5 ALA 7 ALA 9 -1.54603 6 ALA 7 ALA 10 -0.33341 7 ALA 8 ALA 10 -0.83002 8 ALA 14 ALA 16 -0.51827 9 ALA 15 ALA 17 -0.98001 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -1.11381 2 ALA 4 ALA 7 -0.61599 3 ALA 5 ALA 7 -1.32055 4 ALA 6 ALA 8 -0.76911 5 ALA 7 ALA 9 -1.54603 6 ALA 7 ALA 10 -0.33341 7 ALA 8 ALA 10 -0.83002 8 ALA 14 ALA 16 -0.51827 9 ALA 15 ALA 17 -0.98001 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 5 ALA 7 6 ALA 5 ALA 8 7 ALA 6 ALA 8 8 ALA 6 ALA 9 9 ALA 7 ALA 9 10 ALA 7 ALA 10 11 ALA 8 ALA 10 12 ALA 8 ALA 11 13 ALA 9 ALA 11 14 ALA 13 ALA 15 15 ALA 14 ALA 16 16 ALA 14 ALA 17 17 ALA 15 ALA 17 18 ALA 16 ALA 18 19 ALA 17 ALA 19 20 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.89380329230497 VDW energy between peptide-group centers: -14.5047015409962 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -1.46030 2 ALA 4 ALA 7 -0.47382 3 ALA 5 ALA 7 -1.03730 4 ALA 6 ALA 8 -1.04822 5 ALA 7 ALA 9 -0.64818 6 ALA 8 ALA 10 -1.31088 7 ALA 14 ALA 16 -0.73635 8 ALA 15 ALA 17 -1.05393 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -1.46030 2 ALA 4 ALA 7 -0.47382 3 ALA 5 ALA 7 -1.03730 4 ALA 6 ALA 8 -1.04822 5 ALA 7 ALA 9 -0.64818 6 ALA 8 ALA 10 -1.31088 7 ALA 14 ALA 16 -0.73635 8 ALA 15 ALA 17 -1.05393 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 5 ALA 7 6 ALA 5 ALA 8 7 ALA 6 ALA 8 8 ALA 6 ALA 9 9 ALA 7 ALA 9 10 ALA 7 ALA 10 11 ALA 8 ALA 10 12 ALA 8 ALA 11 13 ALA 9 ALA 11 14 ALA 11 ALA 13 15 D 12 ALA 14 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 15 ALA 17 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.5012301818408 VDW energy between peptide-group centers: -15.7185626229843 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.69907 2 ALA 5 ALA 7 -1.45864 3 ALA 5 ALA 8 -0.38593 4 ALA 6 ALA 8 -0.87081 5 ALA 7 ALA 9 -0.97691 6 ALA 7 ALA 10 -0.43705 7 ALA 8 ALA 10 -1.34999 8 ALA 14 ALA 16 -0.75084 9 ALA 15 ALA 17 -1.23341 10 ALA 18 ALA 20 -0.51361 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.69907 2 ALA 5 ALA 7 -1.45864 3 ALA 5 ALA 8 -0.38593 4 ALA 6 ALA 8 -0.87081 5 ALA 7 ALA 9 -0.97691 6 ALA 7 ALA 10 -0.43705 7 ALA 8 ALA 10 -1.34999 8 ALA 14 ALA 16 -0.75084 9 ALA 15 ALA 17 -1.23341 10 ALA 18 ALA 20 -0.51361 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 4 ALA 8 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.1406342801991 VDW energy between peptide-group centers: -16.3694911715765 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.71540 2 ALA 4 ALA 7 -0.44635 3 ALA 5 ALA 7 -1.66894 4 ALA 5 ALA 8 -0.52657 5 ALA 6 ALA 8 -0.82869 6 ALA 6 ALA 9 -0.38656 7 ALA 7 ALA 9 -1.48262 8 ALA 8 ALA 10 -0.63750 9 ALA 14 ALA 16 -0.59705 10 ALA 15 ALA 17 -1.13112 11 ALA 18 ALA 20 -0.97012 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.71540 2 ALA 4 ALA 7 -0.44635 3 ALA 5 ALA 7 -1.66894 4 ALA 5 ALA 8 -0.52657 5 ALA 6 ALA 8 -0.82869 6 ALA 6 ALA 9 -0.38656 7 ALA 7 ALA 9 -1.48262 8 ALA 8 ALA 10 -0.63750 9 ALA 14 ALA 16 -0.59705 10 ALA 15 ALA 17 -1.13112 11 ALA 18 ALA 20 -0.97012 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 4 ALA 8 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 6 ALA 10 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.2413389919930 VDW energy between peptide-group centers: -17.4859243116508 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.93756 2 ALA 4 ALA 7 -0.44391 3 ALA 5 ALA 7 -1.18084 4 ALA 5 ALA 8 -0.69578 5 ALA 6 ALA 8 -1.28834 6 ALA 6 ALA 9 -0.95073 7 ALA 7 ALA 9 -1.46564 8 ALA 8 ALA 10 -0.51226 9 ALA 14 ALA 16 -0.52298 10 ALA 15 ALA 17 -0.99253 11 ALA 18 ALA 20 -1.24040 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.93756 2 ALA 4 ALA 7 -0.44391 3 ALA 5 ALA 7 -1.18084 4 ALA 5 ALA 8 -0.69578 5 ALA 6 ALA 8 -1.28834 6 ALA 6 ALA 9 -0.95073 7 ALA 7 ALA 9 -1.46564 8 ALA 8 ALA 10 -0.51226 9 ALA 14 ALA 16 -0.52298 10 ALA 15 ALA 17 -0.99253 11 ALA 18 ALA 20 -1.24040 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 5 ALA 7 6 ALA 5 ALA 8 7 ALA 6 ALA 8 8 ALA 6 ALA 9 9 ALA 7 ALA 9 10 ALA 7 ALA 10 11 ALA 8 ALA 10 12 ALA 8 ALA 11 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 11 ALA 13 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 15 ALA 17 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.7139028882108 VDW energy between peptide-group centers: -15.4773958432416 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.61235 2 ALA 5 ALA 7 -1.26112 3 ALA 5 ALA 8 -0.55534 4 ALA 6 ALA 8 -1.33839 5 ALA 6 ALA 9 -0.50054 6 ALA 7 ALA 9 -1.37803 7 ALA 8 ALA 10 -0.74131 8 ALA 14 ALA 16 -0.76920 9 ALA 15 ALA 17 -1.21315 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.61235 2 ALA 5 ALA 7 -1.26112 3 ALA 5 ALA 8 -0.55534 4 ALA 6 ALA 8 -1.33839 5 ALA 6 ALA 9 -0.50054 6 ALA 7 ALA 9 -1.37803 7 ALA 8 ALA 10 -0.74131 8 ALA 14 ALA 16 -0.76920 9 ALA 15 ALA 17 -1.21315 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 5 ALA 7 6 ALA 5 ALA 8 7 ALA 6 ALA 8 8 ALA 6 ALA 9 9 ALA 7 ALA 9 10 ALA 7 ALA 10 11 ALA 8 ALA 10 12 ALA 8 ALA 11 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 11 ALA 13 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -8.56495180494730 VDW energy between peptide-group centers: -16.8944471280548 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.81277 2 ALA 5 ALA 7 -0.88217 3 ALA 6 ALA 8 -1.01440 4 ALA 7 ALA 9 -0.80881 5 ALA 8 ALA 10 -0.65964 6 ALA 14 ALA 16 -0.63530 7 ALA 15 ALA 17 -0.98281 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.81277 2 ALA 5 ALA 7 -0.88217 3 ALA 6 ALA 8 -1.01440 4 ALA 7 ALA 9 -0.80881 5 ALA 8 ALA 10 -0.65964 6 ALA 14 ALA 16 -0.63530 7 ALA 15 ALA 17 -0.98281 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.5825698421804 VDW energy between peptide-group centers: -17.4398791741423 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.51486 2 ALA 4 ALA 6 -1.07346 3 ALA 4 ALA 7 -0.39973 4 ALA 5 ALA 7 -1.16052 5 ALA 5 ALA 8 -0.36355 6 ALA 6 ALA 8 -1.11585 7 ALA 7 ALA 9 -1.05273 8 ALA 8 ALA 10 -0.55771 9 ALA 14 ALA 16 -1.06809 10 ALA 14 ALA 17 -0.30529 11 ALA 15 ALA 17 -1.16238 12 ALA 16 ALA 18 -0.86045 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.51486 2 ALA 4 ALA 6 -1.07346 3 ALA 4 ALA 7 -0.39973 4 ALA 5 ALA 7 -1.16052 5 ALA 5 ALA 8 -0.36355 6 ALA 6 ALA 8 -1.11585 7 ALA 7 ALA 9 -1.05273 8 ALA 8 ALA 10 -0.55771 9 ALA 14 ALA 16 -1.06809 10 ALA 14 ALA 17 -0.30529 11 ALA 15 ALA 17 -1.16238 12 ALA 16 ALA 18 -0.86045 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.5206121132747 VDW energy between peptide-group centers: -17.6811035177758 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.98105 2 ALA 3 ALA 6 -0.48157 3 ALA 4 ALA 6 -1.25528 4 ALA 4 ALA 7 -0.93463 5 ALA 5 ALA 7 -1.80102 6 ALA 5 ALA 8 -0.83537 7 ALA 6 ALA 8 -1.35797 8 ALA 6 ALA 9 -0.42169 9 ALA 7 ALA 9 -1.04055 10 ALA 8 ALA 10 -0.62077 11 ALA 14 ALA 16 -0.59505 12 ALA 15 ALA 17 -1.33006 13 ALA 15 ALA 18 -0.62785 14 ALA 16 ALA 18 -1.12314 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.98105 2 ALA 3 ALA 6 -0.48157 3 ALA 4 ALA 6 -1.25528 4 ALA 4 ALA 7 -0.93463 5 ALA 5 ALA 7 -1.80102 6 ALA 5 ALA 8 -0.83537 7 ALA 6 ALA 8 -1.35797 8 ALA 6 ALA 9 -0.42169 9 ALA 7 ALA 9 -1.04055 10 ALA 8 ALA 10 -0.62077 11 ALA 14 ALA 16 -0.59505 12 ALA 15 ALA 17 -1.33006 13 ALA 15 ALA 18 -0.62785 14 ALA 16 ALA 18 -1.12314 Helix 1 3 10 UNRES seq: helix 4 11 Velocities reset to random values, time 1930.13 Momenta zeroed out, time 1930.13 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.2384606581985 VDW energy between peptide-group centers: -18.0279056232498 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.40851 2 ALA 3 ALA 6 -0.84871 3 ALA 4 ALA 6 -1.25422 4 ALA 4 ALA 7 -0.49640 5 ALA 5 ALA 7 -1.09474 6 ALA 5 ALA 8 -0.63193 7 ALA 6 ALA 8 -1.52756 8 ALA 6 ALA 9 -1.11499 9 ALA 7 ALA 9 -1.52682 10 ALA 7 ALA 10 -0.69595 11 ALA 8 ALA 10 -1.13249 12 ALA 14 ALA 16 -0.55727 13 ALA 15 ALA 17 -1.23404 14 ALA 15 ALA 18 -0.53143 15 ALA 16 ALA 18 -1.46986 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.40851 2 ALA 3 ALA 6 -0.84871 3 ALA 4 ALA 6 -1.25422 4 ALA 4 ALA 7 -0.49640 5 ALA 5 ALA 7 -1.09474 6 ALA 5 ALA 8 -0.63193 7 ALA 6 ALA 8 -1.52756 8 ALA 6 ALA 9 -1.11499 9 ALA 7 ALA 9 -1.52682 10 ALA 7 ALA 10 -0.69595 11 ALA 8 ALA 10 -1.13249 12 ALA 14 ALA 16 -0.55727 13 ALA 15 ALA 17 -1.23404 14 ALA 15 ALA 18 -0.53143 15 ALA 16 ALA 18 -1.46986 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.6363184828809 VDW energy between peptide-group centers: -19.0013327201286 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60363 2 ALA 2 ALA 5 -0.31812 3 ALA 3 ALA 5 -1.77870 4 ALA 3 ALA 6 -0.82077 5 ALA 4 ALA 6 -1.24349 6 ALA 4 ALA 7 -0.39636 7 ALA 5 ALA 7 -1.22372 8 ALA 6 ALA 8 -0.81616 9 ALA 6 ALA 9 -0.44793 10 ALA 7 ALA 9 -1.43698 11 ALA 7 ALA 10 -0.53379 12 ALA 8 ALA 10 -0.84685 13 ALA 15 ALA 17 -0.94052 14 ALA 16 ALA 18 -0.76953 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60363 2 ALA 2 ALA 5 -0.31812 3 ALA 3 ALA 5 -1.77870 4 ALA 3 ALA 6 -0.82077 5 ALA 4 ALA 6 -1.24349 6 ALA 4 ALA 7 -0.39636 7 ALA 5 ALA 7 -1.22372 8 ALA 6 ALA 8 -0.81616 9 ALA 6 ALA 9 -0.44793 10 ALA 7 ALA 9 -1.43698 11 ALA 7 ALA 10 -0.53379 12 ALA 8 ALA 10 -0.84685 13 ALA 15 ALA 17 -0.94052 14 ALA 16 ALA 18 -0.76953 Helix 1 1 8 UNRES seq: helix 2 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.9597624029562 VDW energy between peptide-group centers: -18.5908526445223 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.95987 2 ALA 3 ALA 5 -0.81049 3 ALA 3 ALA 6 -0.39471 4 ALA 4 ALA 6 -1.27557 5 ALA 4 ALA 7 -0.39877 6 ALA 5 ALA 7 -0.85118 7 ALA 6 ALA 8 -0.98855 8 ALA 6 ALA 9 -0.32009 9 ALA 7 ALA 9 -1.40237 10 ALA 8 ALA 10 -0.79121 11 ALA 15 ALA 17 -1.32293 12 ALA 16 ALA 18 -0.75926 13 ALA 18 ALA 20 -0.52262 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.95987 2 ALA 3 ALA 5 -0.81049 3 ALA 3 ALA 6 -0.39471 4 ALA 4 ALA 6 -1.27557 5 ALA 4 ALA 7 -0.39877 6 ALA 5 ALA 7 -0.85118 7 ALA 6 ALA 8 -0.98855 8 ALA 6 ALA 9 -0.32009 9 ALA 7 ALA 9 -1.40237 10 ALA 8 ALA 10 -0.79121 11 ALA 15 ALA 17 -1.32293 12 ALA 16 ALA 18 -0.75926 13 ALA 18 ALA 20 -0.52262 Helix 1 2 8 UNRES seq: helix 3 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 9 D 12 15 ALA 10 D 12 16 ALA 10 ALA 13 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7197786369872 VDW energy between peptide-group centers: -16.8122137700516 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.60831 2 ALA 4 ALA 6 -1.38516 3 ALA 4 ALA 7 -0.89673 4 ALA 5 ALA 7 -1.81874 5 ALA 5 ALA 8 -0.33419 6 ALA 6 ALA 8 -0.72357 7 ALA 7 ALA 9 -1.05968 8 ALA 8 ALA 10 -0.53151 9 ALA 15 ALA 17 -0.69049 10 ALA 16 ALA 18 -0.82451 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.60831 2 ALA 4 ALA 6 -1.38516 3 ALA 4 ALA 7 -0.89673 4 ALA 5 ALA 7 -1.81874 5 ALA 5 ALA 8 -0.33419 6 ALA 6 ALA 8 -0.72357 7 ALA 7 ALA 9 -1.05968 8 ALA 8 ALA 10 -0.53151 9 ALA 15 ALA 17 -0.69049 10 ALA 16 ALA 18 -0.82451 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 10 ALA 13 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.9788313209954 VDW energy between peptide-group centers: -18.5293294513150 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.50751 2 ALA 3 ALA 5 -0.63284 3 ALA 4 ALA 6 -1.43287 4 ALA 4 ALA 7 -0.55469 5 ALA 5 ALA 7 -0.99379 6 ALA 5 ALA 8 -0.49830 7 ALA 6 ALA 8 -1.29025 8 ALA 6 ALA 9 -0.33953 9 ALA 7 ALA 9 -0.89697 10 ALA 8 ALA 10 -1.27287 11 ALA 14 ALA 16 -0.50401 12 ALA 15 ALA 17 -0.60076 13 ALA 16 ALA 18 -0.61309 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.50751 2 ALA 3 ALA 5 -0.63284 3 ALA 4 ALA 6 -1.43287 4 ALA 4 ALA 7 -0.55469 5 ALA 5 ALA 7 -0.99379 6 ALA 5 ALA 8 -0.49830 7 ALA 6 ALA 8 -1.29025 8 ALA 6 ALA 9 -0.33953 9 ALA 7 ALA 9 -0.89697 10 ALA 8 ALA 10 -1.27287 11 ALA 14 ALA 16 -0.50401 12 ALA 15 ALA 17 -0.60076 13 ALA 16 ALA 18 -0.61309 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 11 ALA 13 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.3764204441923 VDW energy between peptide-group centers: -16.9765645071233 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.95858 2 ALA 4 ALA 6 -0.88479 3 ALA 4 ALA 7 -0.50928 4 ALA 5 ALA 7 -1.69420 5 ALA 5 ALA 8 -0.67804 6 ALA 6 ALA 8 -1.06548 7 ALA 6 ALA 9 -0.70488 8 ALA 7 ALA 9 -1.69168 9 ALA 7 ALA 10 -0.35327 10 ALA 8 ALA 10 -0.59657 11 ALA 15 ALA 17 -1.41889 12 ALA 15 ALA 18 -0.40407 13 ALA 16 ALA 18 -1.13679 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.95858 2 ALA 4 ALA 6 -0.88479 3 ALA 4 ALA 7 -0.50928 4 ALA 5 ALA 7 -1.69420 5 ALA 5 ALA 8 -0.67804 6 ALA 6 ALA 8 -1.06548 7 ALA 6 ALA 9 -0.70488 8 ALA 7 ALA 9 -1.69168 9 ALA 7 ALA 10 -0.35327 10 ALA 8 ALA 10 -0.59657 11 ALA 15 ALA 17 -1.41889 12 ALA 15 ALA 18 -0.40407 13 ALA 16 ALA 18 -1.13679 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 11 ALA 13 17 D 12 ALA 14 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.5190956053408 VDW energy between peptide-group centers: -19.4784916533041 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.63021 2 ALA 3 ALA 6 -0.67817 3 ALA 4 ALA 6 -0.93896 4 ALA 4 ALA 7 -0.44016 5 ALA 5 ALA 7 -1.32181 6 ALA 5 ALA 8 -0.55964 7 ALA 6 ALA 8 -1.19991 8 ALA 6 ALA 9 -0.65026 9 ALA 7 ALA 9 -1.44307 10 ALA 7 ALA 10 -0.41203 11 ALA 8 ALA 10 -0.85637 12 ALA 15 ALA 17 -0.69326 13 ALA 15 ALA 18 -0.35215 14 ALA 16 ALA 18 -1.10248 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.63021 2 ALA 3 ALA 6 -0.67817 3 ALA 4 ALA 6 -0.93896 4 ALA 4 ALA 7 -0.44016 5 ALA 5 ALA 7 -1.32181 6 ALA 5 ALA 8 -0.55964 7 ALA 6 ALA 8 -1.19991 8 ALA 6 ALA 9 -0.65026 9 ALA 7 ALA 9 -1.44307 10 ALA 7 ALA 10 -0.41203 11 ALA 8 ALA 10 -0.85637 12 ALA 15 ALA 17 -0.69326 13 ALA 15 ALA 18 -0.35215 14 ALA 16 ALA 18 -1.10248 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.0735533061350 VDW energy between peptide-group centers: -22.0420592755735 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.54435 2 ALA 3 ALA 5 -1.19732 3 ALA 3 ALA 6 -0.58548 4 ALA 4 ALA 6 -1.16090 5 ALA 4 ALA 7 -0.35792 6 ALA 5 ALA 7 -0.96503 7 ALA 6 ALA 8 -1.02210 8 ALA 6 ALA 9 -0.52288 9 ALA 7 ALA 9 -1.27908 10 ALA 8 ALA 10 -0.78280 11 ALA 14 ALA 16 -0.50268 12 ALA 15 ALA 17 -1.30051 13 ALA 15 ALA 18 -0.44959 14 ALA 16 ALA 18 -0.88644 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.54435 2 ALA 3 ALA 5 -1.19732 3 ALA 3 ALA 6 -0.58548 4 ALA 4 ALA 6 -1.16090 5 ALA 4 ALA 7 -0.35792 6 ALA 5 ALA 7 -0.96503 7 ALA 6 ALA 8 -1.02210 8 ALA 6 ALA 9 -0.52288 9 ALA 7 ALA 9 -1.27908 10 ALA 8 ALA 10 -0.78280 11 ALA 14 ALA 16 -0.50268 12 ALA 15 ALA 17 -1.30051 13 ALA 15 ALA 18 -0.44959 14 ALA 16 ALA 18 -0.88644 Helix 1 2 8 UNRES seq: helix 3 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 10 ALA 13 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.9946795451884 VDW energy between peptide-group centers: -17.7731191736106 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.73101 2 ALA 3 ALA 5 -1.29110 3 ALA 3 ALA 6 -0.39471 4 ALA 4 ALA 6 -1.41669 5 ALA 4 ALA 7 -0.46045 6 ALA 5 ALA 7 -1.32398 7 ALA 5 ALA 8 -0.57448 8 ALA 6 ALA 8 -1.37851 9 ALA 6 ALA 9 -0.63840 10 ALA 7 ALA 9 -1.24369 11 ALA 8 ALA 10 -0.77259 12 ALA 15 ALA 17 -1.23656 13 ALA 16 ALA 18 -0.74932 14 ALA 18 ALA 20 -1.73624 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.73101 2 ALA 3 ALA 5 -1.29110 3 ALA 3 ALA 6 -0.39471 4 ALA 4 ALA 6 -1.41669 5 ALA 4 ALA 7 -0.46045 6 ALA 5 ALA 7 -1.32398 7 ALA 5 ALA 8 -0.57448 8 ALA 6 ALA 8 -1.37851 9 ALA 6 ALA 9 -0.63840 10 ALA 7 ALA 9 -1.24369 11 ALA 8 ALA 10 -0.77259 12 ALA 15 ALA 17 -1.23656 13 ALA 16 ALA 18 -0.74932 14 ALA 18 ALA 20 -1.73624 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 10 ALA 13 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 17 ALA 19 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.1582052534896 VDW energy between peptide-group centers: -17.6677839234727 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.53838 2 ALA 3 ALA 5 -1.09569 3 ALA 3 ALA 6 -0.36313 4 ALA 4 ALA 6 -1.14917 5 ALA 4 ALA 7 -0.64948 6 ALA 5 ALA 7 -1.62676 7 ALA 5 ALA 8 -1.01895 8 ALA 6 ALA 8 -1.45083 9 ALA 6 ALA 9 -0.39807 10 ALA 7 ALA 9 -0.85674 11 ALA 8 ALA 10 -0.60101 12 ALA 14 ALA 16 -0.67381 13 ALA 15 ALA 17 -1.95280 14 ALA 19 ALA 21 -0.94372 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.53838 2 ALA 3 ALA 5 -1.09569 3 ALA 3 ALA 6 -0.36313 4 ALA 4 ALA 6 -1.14917 5 ALA 4 ALA 7 -0.64948 6 ALA 5 ALA 7 -1.62676 7 ALA 5 ALA 8 -1.01895 8 ALA 6 ALA 8 -1.45083 9 ALA 6 ALA 9 -0.39807 10 ALA 7 ALA 9 -0.85674 11 ALA 8 ALA 10 -0.60101 12 ALA 14 ALA 16 -0.67381 13 ALA 15 ALA 17 -1.95280 14 ALA 19 ALA 21 -0.94372 Helix 1 3 10 UNRES seq: helix 4 11 Velocities reset to random values, time 2020.55 Momenta zeroed out, time 2020.55 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.1707294512273 VDW energy between peptide-group centers: -21.7766360947636 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.58500 2 ALA 3 ALA 5 -1.20842 3 ALA 3 ALA 6 -0.65815 4 ALA 4 ALA 6 -1.39742 5 ALA 4 ALA 7 -0.82745 6 ALA 5 ALA 7 -1.39130 7 ALA 5 ALA 8 -0.58356 8 ALA 6 ALA 8 -1.05791 9 ALA 7 ALA 9 -0.91583 10 ALA 8 ALA 10 -0.56536 11 ALA 14 ALA 16 -0.75045 12 ALA 14 ALA 17 -0.47730 13 ALA 15 ALA 17 -1.32970 14 ALA 16 ALA 18 -0.52552 15 ALA 19 ALA 21 -0.57126 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.58500 2 ALA 3 ALA 5 -1.20842 3 ALA 3 ALA 6 -0.65815 4 ALA 4 ALA 6 -1.39742 5 ALA 4 ALA 7 -0.82745 6 ALA 5 ALA 7 -1.39130 7 ALA 5 ALA 8 -0.58356 8 ALA 6 ALA 8 -1.05791 9 ALA 7 ALA 9 -0.91583 10 ALA 8 ALA 10 -0.56536 11 ALA 14 ALA 16 -0.75045 12 ALA 14 ALA 17 -0.47730 13 ALA 15 ALA 17 -1.32970 14 ALA 16 ALA 18 -0.52552 15 ALA 19 ALA 21 -0.57126 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.5689202332487 VDW energy between peptide-group centers: -21.1124070653915 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.59700 2 ALA 3 ALA 5 -1.05529 3 ALA 3 ALA 6 -0.40338 4 ALA 4 ALA 6 -1.08291 5 ALA 4 ALA 7 -0.53288 6 ALA 5 ALA 7 -1.26451 7 ALA 5 ALA 8 -0.50780 8 ALA 6 ALA 8 -1.11418 9 ALA 6 ALA 9 -0.35608 10 ALA 7 ALA 9 -1.12454 11 ALA 8 ALA 10 -0.76050 12 ALA 14 ALA 16 -0.52036 13 ALA 15 ALA 17 -1.35656 14 ALA 15 ALA 18 -0.40994 15 ALA 16 ALA 18 -1.05024 16 ALA 18 ALA 20 -1.22891 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.59700 2 ALA 3 ALA 5 -1.05529 3 ALA 3 ALA 6 -0.40338 4 ALA 4 ALA 6 -1.08291 5 ALA 4 ALA 7 -0.53288 6 ALA 5 ALA 7 -1.26451 7 ALA 5 ALA 8 -0.50780 8 ALA 6 ALA 8 -1.11418 9 ALA 6 ALA 9 -0.35608 10 ALA 7 ALA 9 -1.12454 11 ALA 8 ALA 10 -0.76050 12 ALA 14 ALA 16 -0.52036 13 ALA 15 ALA 17 -1.35656 14 ALA 15 ALA 18 -0.40994 15 ALA 16 ALA 18 -1.05024 16 ALA 18 ALA 20 -1.22891 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 18 ALA 21 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.1282484571000 VDW energy between peptide-group centers: -20.6698434601803 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.39410 2 ALA 3 ALA 6 -0.42092 3 ALA 4 ALA 6 -0.91133 4 ALA 4 ALA 7 -0.42000 5 ALA 5 ALA 7 -1.50559 6 ALA 5 ALA 8 -0.45329 7 ALA 6 ALA 8 -0.92176 8 ALA 6 ALA 9 -0.42245 9 ALA 7 ALA 9 -1.43693 10 ALA 7 ALA 10 -0.55976 11 ALA 8 ALA 10 -1.17729 12 ALA 14 ALA 16 -0.51162 13 ALA 15 ALA 17 -1.25116 14 ALA 15 ALA 18 -0.62314 15 ALA 16 ALA 18 -1.47745 16 ALA 18 ALA 20 -1.01199 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.39410 2 ALA 3 ALA 6 -0.42092 3 ALA 4 ALA 6 -0.91133 4 ALA 4 ALA 7 -0.42000 5 ALA 5 ALA 7 -1.50559 6 ALA 5 ALA 8 -0.45329 7 ALA 6 ALA 8 -0.92176 8 ALA 6 ALA 9 -0.42245 9 ALA 7 ALA 9 -1.43693 10 ALA 7 ALA 10 -0.55976 11 ALA 8 ALA 10 -1.17729 12 ALA 14 ALA 16 -0.51162 13 ALA 15 ALA 17 -1.25116 14 ALA 15 ALA 18 -0.62314 15 ALA 16 ALA 18 -1.47745 16 ALA 18 ALA 20 -1.01199 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 11 ALA 13 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.9060619057412 VDW energy between peptide-group centers: -20.8133521131956 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.55319 2 ALA 3 ALA 5 -1.54815 3 ALA 3 ALA 6 -0.82174 4 ALA 4 ALA 6 -1.60723 5 ALA 4 ALA 7 -0.56096 6 ALA 5 ALA 7 -1.10096 7 ALA 5 ALA 8 -0.44995 8 ALA 6 ALA 8 -1.25526 9 ALA 6 ALA 9 -0.55918 10 ALA 7 ALA 9 -1.22734 11 ALA 7 ALA 10 -0.47449 12 ALA 8 ALA 10 -1.09752 13 ALA 15 ALA 17 -1.18835 14 ALA 15 ALA 18 -0.47482 15 ALA 16 ALA 18 -0.88143 16 ALA 18 ALA 20 -0.71878 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.55319 2 ALA 3 ALA 5 -1.54815 3 ALA 3 ALA 6 -0.82174 4 ALA 4 ALA 6 -1.60723 5 ALA 4 ALA 7 -0.56096 6 ALA 5 ALA 7 -1.10096 7 ALA 5 ALA 8 -0.44995 8 ALA 6 ALA 8 -1.25526 9 ALA 6 ALA 9 -0.55918 10 ALA 7 ALA 9 -1.22734 11 ALA 7 ALA 10 -0.47449 12 ALA 8 ALA 10 -1.09752 13 ALA 15 ALA 17 -1.18835 14 ALA 15 ALA 18 -0.47482 15 ALA 16 ALA 18 -0.88143 16 ALA 18 ALA 20 -0.71878 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 9 ALA 13 20 ALA 10 D 12 21 ALA 11 ALA 13 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 17 ALA 19 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.6964875817004 VDW energy between peptide-group centers: -19.4513012320361 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.38410 2 ALA 3 ALA 6 -0.67458 3 ALA 4 ALA 6 -1.20952 4 ALA 4 ALA 7 -0.63126 5 ALA 5 ALA 7 -1.32811 6 ALA 5 ALA 8 -0.58867 7 ALA 6 ALA 8 -1.19512 8 ALA 6 ALA 9 -0.66569 9 ALA 7 ALA 9 -1.43769 10 ALA 15 ALA 17 -1.65208 11 ALA 16 ALA 18 -0.84081 12 ALA 18 ALA 20 -1.27190 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.38410 2 ALA 3 ALA 6 -0.67458 3 ALA 4 ALA 6 -1.20952 4 ALA 4 ALA 7 -0.63126 5 ALA 5 ALA 7 -1.32811 6 ALA 5 ALA 8 -0.58867 7 ALA 6 ALA 8 -1.19512 8 ALA 6 ALA 9 -0.66569 9 ALA 7 ALA 9 -1.43769 10 ALA 15 ALA 17 -1.65208 11 ALA 16 ALA 18 -0.84081 12 ALA 18 ALA 20 -1.27190 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 9 ALA 13 20 ALA 10 D 12 21 ALA 11 ALA 13 22 D 12 ALA 14 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 14 ALA 17 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 16 ALA 18 29 ALA 17 ALA 19 30 ALA 18 ALA 20 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.3197255084752 VDW energy between peptide-group centers: -20.7838765226328 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.38929 2 ALA 3 ALA 6 -0.69561 3 ALA 4 ALA 6 -1.28376 4 ALA 4 ALA 7 -0.58414 5 ALA 5 ALA 7 -1.11945 6 ALA 5 ALA 8 -0.80812 7 ALA 6 ALA 8 -1.59261 8 ALA 6 ALA 9 -0.82976 9 ALA 7 ALA 9 -1.20986 10 ALA 8 ALA 10 -0.53672 11 ALA 15 ALA 17 -1.26503 12 ALA 16 ALA 18 -0.54216 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.38929 2 ALA 3 ALA 6 -0.69561 3 ALA 4 ALA 6 -1.28376 4 ALA 4 ALA 7 -0.58414 5 ALA 5 ALA 7 -1.11945 6 ALA 5 ALA 8 -0.80812 7 ALA 6 ALA 8 -1.59261 8 ALA 6 ALA 9 -0.82976 9 ALA 7 ALA 9 -1.20986 10 ALA 8 ALA 10 -0.53672 11 ALA 15 ALA 17 -1.26503 12 ALA 16 ALA 18 -0.54216 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 9 ALA 13 21 ALA 10 D 12 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.7995088606230 VDW energy between peptide-group centers: -18.9177188197612 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.48978 2 ALA 3 ALA 6 -0.60856 3 ALA 4 ALA 6 -1.15732 4 ALA 4 ALA 7 -0.64462 5 ALA 5 ALA 7 -1.59607 6 ALA 5 ALA 8 -0.70589 7 ALA 6 ALA 8 -1.16185 8 ALA 6 ALA 9 -0.42941 9 ALA 7 ALA 9 -0.97705 10 ALA 14 ALA 16 -0.65956 11 ALA 15 ALA 17 -1.17830 12 ALA 16 ALA 18 -0.59351 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.48978 2 ALA 3 ALA 6 -0.60856 3 ALA 4 ALA 6 -1.15732 4 ALA 4 ALA 7 -0.64462 5 ALA 5 ALA 7 -1.59607 6 ALA 5 ALA 8 -0.70589 7 ALA 6 ALA 8 -1.16185 8 ALA 6 ALA 9 -0.42941 9 ALA 7 ALA 9 -0.97705 10 ALA 14 ALA 16 -0.65956 11 ALA 15 ALA 17 -1.17830 12 ALA 16 ALA 18 -0.59351 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 17 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 10 D 12 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8191387540855 VDW energy between peptide-group centers: -19.0192674372552 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.03769 2 ALA 3 ALA 6 -0.38926 3 ALA 4 ALA 6 -1.15826 4 ALA 4 ALA 7 -0.48548 5 ALA 5 ALA 7 -1.17303 6 ALA 5 ALA 8 -0.43130 7 ALA 6 ALA 8 -1.20402 8 ALA 6 ALA 9 -0.32601 9 ALA 7 ALA 9 -1.14911 10 ALA 14 ALA 16 -0.82518 11 ALA 15 ALA 17 -0.89653 12 ALA 16 ALA 18 -1.28132 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.03769 2 ALA 3 ALA 6 -0.38926 3 ALA 4 ALA 6 -1.15826 4 ALA 4 ALA 7 -0.48548 5 ALA 5 ALA 7 -1.17303 6 ALA 5 ALA 8 -0.43130 7 ALA 6 ALA 8 -1.20402 8 ALA 6 ALA 9 -0.32601 9 ALA 7 ALA 9 -1.14911 10 ALA 14 ALA 16 -0.82518 11 ALA 15 ALA 17 -0.89653 12 ALA 16 ALA 18 -1.28132 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 17 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.1196271234827 VDW energy between peptide-group centers: -19.2128485323719 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.97424 2 ALA 3 ALA 6 -0.40512 3 ALA 4 ALA 6 -1.42127 4 ALA 4 ALA 7 -0.64485 5 ALA 5 ALA 7 -1.40711 6 ALA 5 ALA 8 -0.59923 7 ALA 6 ALA 8 -1.52849 8 ALA 6 ALA 9 -0.50622 9 ALA 7 ALA 9 -1.20841 10 ALA 8 ALA 10 -0.59007 11 ALA 14 ALA 16 -0.79471 12 ALA 16 ALA 18 -1.15128 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.97424 2 ALA 3 ALA 6 -0.40512 3 ALA 4 ALA 6 -1.42127 4 ALA 4 ALA 7 -0.64485 5 ALA 5 ALA 7 -1.40711 6 ALA 5 ALA 8 -0.59923 7 ALA 6 ALA 8 -1.52849 8 ALA 6 ALA 9 -0.50622 9 ALA 7 ALA 9 -1.20841 10 ALA 8 ALA 10 -0.59007 11 ALA 14 ALA 16 -0.79471 12 ALA 16 ALA 18 -1.15128 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 5 ALA 17 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 9 ALA 13 20 ALA 10 D 12 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 17 ALA 19 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.0453094893896 VDW energy between peptide-group centers: -22.9115611782974 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.01879 2 ALA 3 ALA 6 -0.36559 3 ALA 4 ALA 6 -1.37623 4 ALA 4 ALA 7 -0.61596 5 ALA 5 ALA 7 -1.11416 6 ALA 5 ALA 8 -0.69084 7 ALA 6 ALA 8 -1.38903 8 ALA 6 ALA 9 -0.60938 9 ALA 7 ALA 9 -1.12562 10 ALA 8 ALA 10 -0.56074 11 ALA 14 ALA 16 -0.81343 12 ALA 15 ALA 17 -0.56602 13 ALA 16 ALA 18 -0.80672 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.01879 2 ALA 3 ALA 6 -0.36559 3 ALA 4 ALA 6 -1.37623 4 ALA 4 ALA 7 -0.61596 5 ALA 5 ALA 7 -1.11416 6 ALA 5 ALA 8 -0.69084 7 ALA 6 ALA 8 -1.38903 8 ALA 6 ALA 9 -0.60938 9 ALA 7 ALA 9 -1.12562 10 ALA 8 ALA 10 -0.56074 11 ALA 14 ALA 16 -0.81343 12 ALA 15 ALA 17 -0.56602 13 ALA 16 ALA 18 -0.80672 Helix 1 3 9 UNRES seq: helix 4 10 Velocities reset to random values, time 2100.68 Momenta zeroed out, time 2100.68 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 9 ALA 13 20 ALA 10 D 12 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 15 ALA 17 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.8679254499204 VDW energy between peptide-group centers: -16.6429724651631 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.66813 2 ALA 3 ALA 5 -1.86577 3 ALA 3 ALA 6 -0.42744 4 ALA 4 ALA 6 -1.08512 5 ALA 4 ALA 7 -0.63192 6 ALA 5 ALA 7 -1.60957 7 ALA 5 ALA 8 -1.02134 8 ALA 6 ALA 8 -1.58237 9 ALA 6 ALA 9 -0.73580 10 ALA 7 ALA 9 -1.20990 11 ALA 9 ALA 13 -0.33832 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.66813 2 ALA 3 ALA 5 -1.86577 3 ALA 3 ALA 6 -0.42744 4 ALA 4 ALA 6 -1.08512 5 ALA 4 ALA 7 -0.63192 6 ALA 5 ALA 7 -1.60957 7 ALA 5 ALA 8 -1.02134 8 ALA 6 ALA 8 -1.58237 9 ALA 6 ALA 9 -0.73580 10 ALA 7 ALA 9 -1.20990 11 ALA 9 ALA 13 -0.33832 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 9 ALA 13 19 ALA 10 D 12 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 17 ALA 19 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.6782161149137 VDW energy between peptide-group centers: -20.8436518869302 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.73264 2 ALA 3 ALA 5 -1.01180 3 ALA 4 ALA 6 -1.18675 4 ALA 4 ALA 7 -0.45135 5 ALA 5 ALA 7 -1.36206 6 ALA 5 ALA 8 -0.78233 7 ALA 6 ALA 8 -1.36637 8 ALA 6 ALA 9 -0.56544 9 ALA 7 ALA 9 -0.97188 10 ALA 14 ALA 16 -0.51119 11 ALA 15 ALA 17 -0.67800 12 ALA 16 ALA 18 -1.18254 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.73264 2 ALA 3 ALA 5 -1.01180 3 ALA 4 ALA 6 -1.18675 4 ALA 4 ALA 7 -0.45135 5 ALA 5 ALA 7 -1.36206 6 ALA 5 ALA 8 -0.78233 7 ALA 6 ALA 8 -1.36637 8 ALA 6 ALA 9 -0.56544 9 ALA 7 ALA 9 -0.97188 10 ALA 14 ALA 16 -0.51119 11 ALA 15 ALA 17 -0.67800 12 ALA 16 ALA 18 -1.18254 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 17 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.4603271203364 VDW energy between peptide-group centers: -19.7041511637994 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.75691 2 ALA 3 ALA 5 -0.99541 3 ALA 3 ALA 6 -0.33424 4 ALA 4 ALA 6 -1.28657 5 ALA 4 ALA 7 -0.45617 6 ALA 5 ALA 7 -1.10464 7 ALA 5 ALA 8 -0.52662 8 ALA 6 ALA 8 -1.47355 9 ALA 6 ALA 9 -0.30812 10 ALA 7 ALA 9 -0.80225 11 ALA 15 ALA 17 -0.73018 12 ALA 16 ALA 18 -1.01072 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.75691 2 ALA 3 ALA 5 -0.99541 3 ALA 3 ALA 6 -0.33424 4 ALA 4 ALA 6 -1.28657 5 ALA 4 ALA 7 -0.45617 6 ALA 5 ALA 7 -1.10464 7 ALA 5 ALA 8 -0.52662 8 ALA 6 ALA 8 -1.47355 9 ALA 6 ALA 9 -0.30812 10 ALA 7 ALA 9 -0.80225 11 ALA 15 ALA 17 -0.73018 12 ALA 16 ALA 18 -1.01072 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3773397719922 VDW energy between peptide-group centers: -19.4448697216208 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.90782 2 ALA 2 ALA 5 -0.31675 3 ALA 3 ALA 5 -1.15583 4 ALA 3 ALA 6 -0.44765 5 ALA 4 ALA 6 -1.32148 6 ALA 4 ALA 7 -0.48400 7 ALA 5 ALA 7 -1.23400 8 ALA 5 ALA 8 -0.36037 9 ALA 6 ALA 8 -0.88091 10 ALA 7 ALA 9 -0.59131 11 ALA 14 ALA 16 -0.61777 12 ALA 15 ALA 17 -0.94978 13 ALA 15 ALA 18 -0.31025 14 ALA 16 ALA 18 -0.99772 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.90782 2 ALA 2 ALA 5 -0.31675 3 ALA 3 ALA 5 -1.15583 4 ALA 3 ALA 6 -0.44765 5 ALA 4 ALA 6 -1.32148 6 ALA 4 ALA 7 -0.48400 7 ALA 5 ALA 7 -1.23400 8 ALA 5 ALA 8 -0.36037 9 ALA 6 ALA 8 -0.88091 10 ALA 7 ALA 9 -0.59131 11 ALA 14 ALA 16 -0.61777 12 ALA 15 ALA 17 -0.94978 13 ALA 15 ALA 18 -0.31025 14 ALA 16 ALA 18 -0.99772 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 9 ALA 13 19 ALA 10 D 12 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 17 ALA 19 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.2971261037938 VDW energy between peptide-group centers: -18.6769615735180 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.71375 2 ALA 3 ALA 5 -1.41724 3 ALA 3 ALA 6 -0.77401 4 ALA 4 ALA 6 -1.47822 5 ALA 4 ALA 7 -0.84046 6 ALA 5 ALA 7 -1.53642 7 ALA 5 ALA 8 -0.55428 8 ALA 6 ALA 8 -1.04460 9 ALA 7 ALA 9 -0.99252 10 ALA 14 ALA 16 -0.65891 11 ALA 15 ALA 17 -1.00868 12 ALA 16 ALA 18 -0.57318 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.71375 2 ALA 3 ALA 5 -1.41724 3 ALA 3 ALA 6 -0.77401 4 ALA 4 ALA 6 -1.47822 5 ALA 4 ALA 7 -0.84046 6 ALA 5 ALA 7 -1.53642 7 ALA 5 ALA 8 -0.55428 8 ALA 6 ALA 8 -1.04460 9 ALA 7 ALA 9 -0.99252 10 ALA 14 ALA 16 -0.65891 11 ALA 15 ALA 17 -1.00868 12 ALA 16 ALA 18 -0.57318 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 9 ALA 13 19 ALA 10 D 12 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 D 12 ALA 14 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 14 ALA 17 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 16 ALA 18 29 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.9743149479580 VDW energy between peptide-group centers: -19.3132723885236 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.66484 2 ALA 3 ALA 5 -1.13348 3 ALA 3 ALA 6 -0.69806 4 ALA 4 ALA 6 -1.56114 5 ALA 4 ALA 7 -0.71849 6 ALA 5 ALA 7 -1.41625 7 ALA 5 ALA 8 -0.54535 8 ALA 6 ALA 8 -1.24269 9 ALA 6 ALA 9 -0.30312 10 ALA 7 ALA 9 -0.70580 11 ALA 9 ALA 13 -0.32087 12 ALA 14 ALA 16 -1.18200 13 ALA 14 ALA 17 -0.50269 14 ALA 15 ALA 17 -1.36099 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.66484 2 ALA 3 ALA 5 -1.13348 3 ALA 3 ALA 6 -0.69806 4 ALA 4 ALA 6 -1.56114 5 ALA 4 ALA 7 -0.71849 6 ALA 5 ALA 7 -1.41625 7 ALA 5 ALA 8 -0.54535 8 ALA 6 ALA 8 -1.24269 9 ALA 6 ALA 9 -0.30312 10 ALA 7 ALA 9 -0.70580 11 ALA 9 ALA 13 -0.32087 12 ALA 14 ALA 16 -1.18200 13 ALA 14 ALA 17 -0.50269 14 ALA 15 ALA 17 -1.36099 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 9 ALA 13 20 ALA 10 D 12 21 ALA 10 ALA 13 22 ALA 11 ALA 13 23 D 12 ALA 14 24 ALA 13 ALA 15 25 ALA 14 ALA 16 26 ALA 14 ALA 17 27 ALA 15 ALA 17 28 ALA 15 ALA 18 29 ALA 16 ALA 18 30 ALA 17 ALA 19 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.0992864432456 VDW energy between peptide-group centers: -19.2246500589584 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.54005 2 ALA 3 ALA 5 -1.18063 3 ALA 3 ALA 6 -0.43263 4 ALA 4 ALA 6 -1.07292 5 ALA 4 ALA 7 -0.61404 6 ALA 5 ALA 7 -1.59197 7 ALA 5 ALA 8 -0.60005 8 ALA 6 ALA 8 -1.10900 9 ALA 6 ALA 9 -0.77562 10 ALA 7 ALA 9 -1.62399 11 ALA 8 ALA 10 -0.51758 12 ALA 14 ALA 16 -0.85331 13 ALA 14 ALA 17 -0.39817 14 ALA 15 ALA 17 -1.44999 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.54005 2 ALA 3 ALA 5 -1.18063 3 ALA 3 ALA 6 -0.43263 4 ALA 4 ALA 6 -1.07292 5 ALA 4 ALA 7 -0.61404 6 ALA 5 ALA 7 -1.59197 7 ALA 5 ALA 8 -0.60005 8 ALA 6 ALA 8 -1.10900 9 ALA 6 ALA 9 -0.77562 10 ALA 7 ALA 9 -1.62399 11 ALA 8 ALA 10 -0.51758 12 ALA 14 ALA 16 -0.85331 13 ALA 14 ALA 17 -0.39817 14 ALA 15 ALA 17 -1.44999 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 6 ALA 10 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 15 ALA 17 24 ALA 16 ALA 18 25 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.8897899167004 VDW energy between peptide-group centers: -19.3459975635407 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.36341 2 ALA 3 ALA 6 -0.65331 3 ALA 4 ALA 6 -1.48223 4 ALA 4 ALA 7 -0.48072 5 ALA 5 ALA 7 -1.21982 6 ALA 5 ALA 8 -0.46791 7 ALA 6 ALA 8 -1.18107 8 ALA 6 ALA 9 -0.80095 9 ALA 7 ALA 9 -1.44728 10 ALA 7 ALA 10 -0.49941 11 ALA 8 ALA 10 -0.89337 12 ALA 14 ALA 16 -0.83969 13 ALA 15 ALA 17 -0.97726 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.36341 2 ALA 3 ALA 6 -0.65331 3 ALA 4 ALA 6 -1.48223 4 ALA 4 ALA 7 -0.48072 5 ALA 5 ALA 7 -1.21982 6 ALA 5 ALA 8 -0.46791 7 ALA 6 ALA 8 -1.18107 8 ALA 6 ALA 9 -0.80095 9 ALA 7 ALA 9 -1.44728 10 ALA 7 ALA 10 -0.49941 11 ALA 8 ALA 10 -0.89337 12 ALA 14 ALA 16 -0.83969 13 ALA 15 ALA 17 -0.97726 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 11 ALA 13 18 D 12 ALA 14 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.2378031834684 VDW energy between peptide-group centers: -18.6746281972032 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.54928 2 ALA 3 ALA 5 -1.60388 3 ALA 3 ALA 6 -1.06627 4 ALA 4 ALA 6 -1.42047 5 ALA 4 ALA 7 -0.52792 6 ALA 5 ALA 7 -1.00652 7 ALA 6 ALA 8 -0.88411 8 ALA 6 ALA 9 -0.35134 9 ALA 7 ALA 9 -1.16136 10 ALA 7 ALA 10 -0.34816 11 ALA 8 ALA 10 -0.91258 12 ALA 14 ALA 16 -0.73510 13 ALA 15 ALA 17 -1.29659 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.54928 2 ALA 3 ALA 5 -1.60388 3 ALA 3 ALA 6 -1.06627 4 ALA 4 ALA 6 -1.42047 5 ALA 4 ALA 7 -0.52792 6 ALA 5 ALA 7 -1.00652 7 ALA 6 ALA 8 -0.88411 8 ALA 6 ALA 9 -0.35134 9 ALA 7 ALA 9 -1.16136 10 ALA 7 ALA 10 -0.34816 11 ALA 8 ALA 10 -0.91258 12 ALA 14 ALA 16 -0.73510 13 ALA 15 ALA 17 -1.29659 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 11 ALA 13 17 D 12 ALA 14 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.0210829634473 VDW energy between peptide-group centers: -19.9531027267901 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.50714 2 ALA 3 ALA 5 -1.12473 3 ALA 3 ALA 6 -0.53589 4 ALA 4 ALA 6 -1.26385 5 ALA 4 ALA 7 -0.58583 6 ALA 5 ALA 7 -1.26612 7 ALA 6 ALA 8 -0.62401 8 ALA 7 ALA 9 -1.43713 9 ALA 7 ALA 10 -0.30739 10 ALA 8 ALA 10 -0.75367 11 ALA 14 ALA 16 -0.68584 12 ALA 15 ALA 17 -1.06202 13 ALA 16 ALA 18 -0.61389 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.50714 2 ALA 3 ALA 5 -1.12473 3 ALA 3 ALA 6 -0.53589 4 ALA 4 ALA 6 -1.26385 5 ALA 4 ALA 7 -0.58583 6 ALA 5 ALA 7 -1.26612 7 ALA 6 ALA 8 -0.62401 8 ALA 7 ALA 9 -1.43713 9 ALA 7 ALA 10 -0.30739 10 ALA 8 ALA 10 -0.75367 11 ALA 14 ALA 16 -0.68584 12 ALA 15 ALA 17 -1.06202 13 ALA 16 ALA 18 -0.61389 UNRES seq: Velocities reset to random values, time 2186.21 Momenta zeroed out, time 2186.21 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 11 ALA 13 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.4274847754473 VDW energy between peptide-group centers: -17.6902046345419 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.53775 2 ALA 3 ALA 5 -0.96217 3 ALA 3 ALA 6 -0.40818 4 ALA 4 ALA 6 -1.47695 5 ALA 4 ALA 7 -0.74974 6 ALA 5 ALA 7 -1.43354 7 ALA 5 ALA 8 -0.49726 8 ALA 6 ALA 8 -1.15637 9 ALA 6 ALA 9 -0.34591 10 ALA 7 ALA 9 -1.06433 11 ALA 7 ALA 10 -0.33781 12 ALA 8 ALA 10 -1.00555 13 ALA 14 ALA 16 -0.79775 14 ALA 14 ALA 17 -0.30278 15 ALA 15 ALA 17 -1.56619 16 ALA 15 ALA 18 -0.35568 17 ALA 16 ALA 18 -1.10346 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.53775 2 ALA 3 ALA 5 -0.96217 3 ALA 3 ALA 6 -0.40818 4 ALA 4 ALA 6 -1.47695 5 ALA 4 ALA 7 -0.74974 6 ALA 5 ALA 7 -1.43354 7 ALA 5 ALA 8 -0.49726 8 ALA 6 ALA 8 -1.15637 9 ALA 6 ALA 9 -0.34591 10 ALA 7 ALA 9 -1.06433 11 ALA 7 ALA 10 -0.33781 12 ALA 8 ALA 10 -1.00555 13 ALA 14 ALA 16 -0.79775 14 ALA 14 ALA 17 -0.30278 15 ALA 15 ALA 17 -1.56619 16 ALA 15 ALA 18 -0.35568 17 ALA 16 ALA 18 -1.10346 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 11 ALA 13 18 D 12 ALA 14 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.4894922106689 VDW energy between peptide-group centers: -17.5098538102624 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.55615 2 ALA 3 ALA 6 -0.43175 3 ALA 4 ALA 6 -1.40488 4 ALA 4 ALA 7 -0.61078 5 ALA 5 ALA 7 -1.44875 6 ALA 5 ALA 8 -0.49356 7 ALA 6 ALA 8 -0.84805 8 ALA 6 ALA 9 -0.40009 9 ALA 7 ALA 9 -1.08756 10 ALA 7 ALA 10 -0.32196 11 ALA 8 ALA 10 -0.78025 12 ALA 14 ALA 16 -0.74665 13 ALA 14 ALA 17 -0.30976 14 ALA 15 ALA 17 -1.41782 15 ALA 16 ALA 18 -0.70556 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.55615 2 ALA 3 ALA 6 -0.43175 3 ALA 4 ALA 6 -1.40488 4 ALA 4 ALA 7 -0.61078 5 ALA 5 ALA 7 -1.44875 6 ALA 5 ALA 8 -0.49356 7 ALA 6 ALA 8 -0.84805 8 ALA 6 ALA 9 -0.40009 9 ALA 7 ALA 9 -1.08756 10 ALA 7 ALA 10 -0.32196 11 ALA 8 ALA 10 -0.78025 12 ALA 14 ALA 16 -0.74665 13 ALA 14 ALA 17 -0.30976 14 ALA 15 ALA 17 -1.41782 15 ALA 16 ALA 18 -0.70556 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 22 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.2444134281251 VDW energy between peptide-group centers: -19.3159175977171 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.41899 2 ALA 3 ALA 6 -0.36281 3 ALA 4 ALA 6 -1.24107 4 ALA 4 ALA 7 -0.47328 5 ALA 5 ALA 7 -1.11501 6 ALA 5 ALA 8 -0.51858 7 ALA 6 ALA 8 -1.10329 8 ALA 6 ALA 9 -0.50761 9 ALA 7 ALA 9 -1.08807 10 ALA 7 ALA 10 -0.31616 11 ALA 8 ALA 10 -0.79590 12 ALA 14 ALA 16 -0.57595 13 ALA 15 ALA 17 -1.00453 14 ALA 16 ALA 18 -0.80465 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.41899 2 ALA 3 ALA 6 -0.36281 3 ALA 4 ALA 6 -1.24107 4 ALA 4 ALA 7 -0.47328 5 ALA 5 ALA 7 -1.11501 6 ALA 5 ALA 8 -0.51858 7 ALA 6 ALA 8 -1.10329 8 ALA 6 ALA 9 -0.50761 9 ALA 7 ALA 9 -1.08807 10 ALA 7 ALA 10 -0.31616 11 ALA 8 ALA 10 -0.79590 12 ALA 14 ALA 16 -0.57595 13 ALA 15 ALA 17 -1.00453 14 ALA 16 ALA 18 -0.80465 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8506548375289 VDW energy between peptide-group centers: -18.3852093199865 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.83048 2 ALA 3 ALA 6 -0.34157 3 ALA 4 ALA 6 -1.09011 4 ALA 4 ALA 7 -0.53507 5 ALA 5 ALA 7 -1.47719 6 ALA 5 ALA 8 -0.64461 7 ALA 6 ALA 8 -1.35962 8 ALA 6 ALA 9 -0.49361 9 ALA 7 ALA 9 -1.06436 10 ALA 7 ALA 10 -0.31140 11 ALA 8 ALA 10 -0.86373 12 ALA 14 ALA 16 -0.51643 13 ALA 15 ALA 17 -1.28256 14 ALA 16 ALA 18 -0.52261 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.83048 2 ALA 3 ALA 6 -0.34157 3 ALA 4 ALA 6 -1.09011 4 ALA 4 ALA 7 -0.53507 5 ALA 5 ALA 7 -1.47719 6 ALA 5 ALA 8 -0.64461 7 ALA 6 ALA 8 -1.35962 8 ALA 6 ALA 9 -0.49361 9 ALA 7 ALA 9 -1.06436 10 ALA 7 ALA 10 -0.31140 11 ALA 8 ALA 10 -0.86373 12 ALA 14 ALA 16 -0.51643 13 ALA 15 ALA 17 -1.28256 14 ALA 16 ALA 18 -0.52261 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 ALA 16 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.2839752906766 VDW energy between peptide-group centers: -20.4961369700026 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.84402 2 ALA 3 ALA 6 -0.46184 3 ALA 4 ALA 6 -1.39495 4 ALA 4 ALA 7 -0.62886 5 ALA 5 ALA 7 -0.99840 6 ALA 5 ALA 8 -0.42542 7 ALA 6 ALA 8 -1.25939 8 ALA 6 ALA 9 -0.66626 9 ALA 7 ALA 9 -1.27209 10 ALA 7 ALA 10 -0.37072 11 ALA 8 ALA 10 -0.86325 12 ALA 14 ALA 16 -0.85561 13 ALA 15 ALA 17 -1.01152 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.84402 2 ALA 3 ALA 6 -0.46184 3 ALA 4 ALA 6 -1.39495 4 ALA 4 ALA 7 -0.62886 5 ALA 5 ALA 7 -0.99840 6 ALA 5 ALA 8 -0.42542 7 ALA 6 ALA 8 -1.25939 8 ALA 6 ALA 9 -0.66626 9 ALA 7 ALA 9 -1.27209 10 ALA 7 ALA 10 -0.37072 11 ALA 8 ALA 10 -0.86325 12 ALA 14 ALA 16 -0.85561 13 ALA 15 ALA 17 -1.01152 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 ALA 13 17 ALA 8 ALA 16 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 15 ALA 17 24 ALA 16 ALA 18 25 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.4092617339643 VDW energy between peptide-group centers: -20.3016152911348 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.26535 2 ALA 3 ALA 6 -0.48415 3 ALA 4 ALA 6 -1.24110 4 ALA 4 ALA 7 -0.44585 5 ALA 5 ALA 7 -1.02226 6 ALA 5 ALA 8 -0.56190 7 ALA 6 ALA 8 -1.38189 8 ALA 6 ALA 9 -0.70296 9 ALA 7 ALA 9 -1.26202 10 ALA 8 ALA 10 -0.58138 11 ALA 14 ALA 16 -1.30465 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.26535 2 ALA 3 ALA 6 -0.48415 3 ALA 4 ALA 6 -1.24110 4 ALA 4 ALA 7 -0.44585 5 ALA 5 ALA 7 -1.02226 6 ALA 5 ALA 8 -0.56190 7 ALA 6 ALA 8 -1.38189 8 ALA 6 ALA 9 -0.70296 9 ALA 7 ALA 9 -1.26202 10 ALA 8 ALA 10 -0.58138 11 ALA 14 ALA 16 -1.30465 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 ALA 13 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 11 ALA 13 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 15 ALA 17 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.3535568806156 VDW energy between peptide-group centers: -21.2906635595237 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.00992 2 ALA 4 ALA 6 -1.16735 3 ALA 4 ALA 7 -0.49423 4 ALA 5 ALA 7 -1.17059 5 ALA 5 ALA 8 -0.69651 6 ALA 6 ALA 8 -1.15224 7 ALA 6 ALA 9 -0.32677 8 ALA 7 ALA 9 -0.78989 9 ALA 8 ALA 10 -0.63098 10 ALA 14 ALA 16 -0.63979 11 ALA 15 ALA 17 -0.55815 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.00992 2 ALA 4 ALA 6 -1.16735 3 ALA 4 ALA 7 -0.49423 4 ALA 5 ALA 7 -1.17059 5 ALA 5 ALA 8 -0.69651 6 ALA 6 ALA 8 -1.15224 7 ALA 6 ALA 9 -0.32677 8 ALA 7 ALA 9 -0.78989 9 ALA 8 ALA 10 -0.63098 10 ALA 14 ALA 16 -0.63979 11 ALA 15 ALA 17 -0.55815 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 8 ALA 10 12 ALA 8 ALA 11 13 ALA 9 ALA 11 14 ALA 9 D 12 15 ALA 10 D 12 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.46126992439882 VDW energy between peptide-group centers: -18.2954939184930 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -1.47193 2 ALA 4 ALA 7 -0.54342 3 ALA 5 ALA 7 -0.98111 4 ALA 5 ALA 8 -0.41223 5 ALA 6 ALA 8 -1.07687 6 ALA 7 ALA 9 -0.59314 7 ALA 8 ALA 10 -0.56341 8 ALA 15 ALA 17 -0.71730 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -1.47193 2 ALA 4 ALA 7 -0.54342 3 ALA 5 ALA 7 -0.98111 4 ALA 5 ALA 8 -0.41223 5 ALA 6 ALA 8 -1.07687 6 ALA 7 ALA 9 -0.59314 7 ALA 8 ALA 10 -0.56341 8 ALA 15 ALA 17 -0.71730 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 5 ALA 7 6 ALA 5 ALA 8 7 ALA 6 ALA 8 8 ALA 7 ALA 9 9 ALA 8 ALA 10 10 ALA 8 ALA 11 11 ALA 9 ALA 11 12 ALA 9 D 12 13 ALA 10 D 12 14 ALA 11 ALA 13 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -8.27961013839568 VDW energy between peptide-group centers: -16.6010459795875 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.54618 2 ALA 5 ALA 7 -1.03963 3 ALA 14 ALA 16 -0.75351 4 ALA 15 ALA 17 -1.28224 5 ALA 16 ALA 18 -0.98361 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.54618 2 ALA 5 ALA 7 -1.03963 3 ALA 14 ALA 16 -0.75351 4 ALA 15 ALA 17 -1.28224 5 ALA 16 ALA 18 -0.98361 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 5 ALA 7 6 ALA 5 ALA 8 7 ALA 6 ALA 8 8 ALA 7 ALA 9 9 ALA 8 ALA 10 10 ALA 8 ALA 11 11 ALA 9 ALA 11 12 ALA 9 D 12 13 ALA 10 D 12 14 ALA 11 ALA 13 15 ALA 14 ALA 16 16 ALA 14 ALA 17 17 ALA 15 ALA 17 18 ALA 15 ALA 18 19 ALA 16 ALA 18 20 ALA 16 ALA 19 21 ALA 17 ALA 19 22 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.63125026305764 VDW energy between peptide-group centers: -15.9596450979927 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.54419 2 ALA 5 ALA 7 -1.51295 3 ALA 7 ALA 9 -0.68986 4 ALA 8 ALA 10 -0.57869 5 ALA 14 ALA 16 -0.70512 6 ALA 15 ALA 17 -1.14454 7 ALA 15 ALA 18 -0.33170 8 ALA 16 ALA 18 -1.35009 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.54419 2 ALA 5 ALA 7 -1.51295 3 ALA 7 ALA 9 -0.68986 4 ALA 8 ALA 10 -0.57869 5 ALA 14 ALA 16 -0.70512 6 ALA 15 ALA 17 -1.14454 7 ALA 15 ALA 18 -0.33170 8 ALA 16 ALA 18 -1.35009 UNRES seq: Velocities reset to random values, time 2271.49 Momenta zeroed out, time 2271.49 PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 5 ALA 7 5 ALA 5 ALA 8 6 ALA 6 ALA 8 7 ALA 6 ALA 9 8 ALA 7 ALA 9 9 ALA 7 ALA 10 10 ALA 8 ALA 10 11 ALA 8 ALA 11 12 ALA 9 ALA 11 13 ALA 10 D 12 14 ALA 11 ALA 13 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 16 ALA 19 22 ALA 17 ALA 19 23 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.54601794572757 VDW energy between peptide-group centers: -17.2631563678884 Electrostatic contacts before pruning: 1 ALA 5 ALA 7 -1.18735 2 ALA 6 ALA 8 -0.64278 3 ALA 7 ALA 9 -0.72514 4 ALA 8 ALA 10 -1.05741 5 ALA 14 ALA 16 -0.52145 6 ALA 15 ALA 17 -1.46891 7 ALA 15 ALA 18 -0.44161 8 ALA 16 ALA 18 -0.68957 9 ALA 17 ALA 19 -0.51520 Electrostatic contacts after pruning: 1 ALA 5 ALA 7 -1.18735 2 ALA 6 ALA 8 -0.64278 3 ALA 7 ALA 9 -0.72514 4 ALA 8 ALA 10 -1.05741 5 ALA 14 ALA 16 -0.52145 6 ALA 15 ALA 17 -1.46891 7 ALA 15 ALA 18 -0.44161 8 ALA 16 ALA 18 -0.68957 9 ALA 17 ALA 19 -0.51520 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 5 ALA 7 6 ALA 5 ALA 8 7 ALA 6 ALA 8 8 ALA 7 ALA 9 9 ALA 7 ALA 10 10 ALA 8 ALA 10 11 ALA 8 ALA 11 12 ALA 9 ALA 11 13 ALA 10 D 12 14 ALA 11 ALA 13 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 16 ALA 19 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.51457376642032 VDW energy between peptide-group centers: -19.3512636130841 Electrostatic contacts before pruning: 1 ALA 5 ALA 7 -1.17201 2 ALA 7 ALA 9 -0.72192 3 ALA 8 ALA 10 -0.79195 4 ALA 15 ALA 17 -1.37145 5 ALA 15 ALA 18 -0.45280 6 ALA 16 ALA 18 -0.68479 7 ALA 17 ALA 19 -0.79156 Electrostatic contacts after pruning: 1 ALA 5 ALA 7 -1.17201 2 ALA 7 ALA 9 -0.72192 3 ALA 8 ALA 10 -0.79195 4 ALA 15 ALA 17 -1.37145 5 ALA 15 ALA 18 -0.45280 6 ALA 16 ALA 18 -0.68479 7 ALA 17 ALA 19 -0.79156 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 5 ALA 7 6 ALA 5 ALA 8 7 ALA 6 ALA 8 8 ALA 6 ALA 9 9 ALA 7 ALA 9 10 ALA 7 ALA 10 11 ALA 8 ALA 10 12 ALA 8 ALA 11 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 11 ALA 13 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6399006362825 VDW energy between peptide-group centers: -19.4214824192306 Electrostatic contacts before pruning: 1 ALA 5 ALA 7 -1.50609 2 ALA 5 ALA 8 -0.43167 3 ALA 6 ALA 8 -0.84641 4 ALA 7 ALA 9 -1.20364 5 ALA 8 ALA 10 -0.57028 6 ALA 14 ALA 16 -0.67161 7 ALA 15 ALA 17 -1.29849 8 ALA 15 ALA 18 -0.74754 9 ALA 16 ALA 18 -1.31979 10 ALA 16 ALA 19 -0.30655 11 ALA 17 ALA 19 -0.92240 Electrostatic contacts after pruning: 1 ALA 5 ALA 7 -1.50609 2 ALA 5 ALA 8 -0.43167 3 ALA 6 ALA 8 -0.84641 4 ALA 7 ALA 9 -1.20364 5 ALA 8 ALA 10 -0.57028 6 ALA 14 ALA 16 -0.67161 7 ALA 15 ALA 17 -1.29849 8 ALA 15 ALA 18 -0.74754 9 ALA 16 ALA 18 -1.31979 10 ALA 16 ALA 19 -0.30655 11 ALA 17 ALA 19 -0.92240 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 5 ALA 7 6 ALA 5 ALA 8 7 ALA 5 ALA 9 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 8 ALA 13 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.1543274456299 VDW energy between peptide-group centers: -22.8371328658441 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.73989 2 ALA 5 ALA 7 -1.05943 3 ALA 5 ALA 8 -0.85456 4 ALA 6 ALA 8 -1.58465 5 ALA 6 ALA 9 -0.72159 6 ALA 7 ALA 9 -0.86535 7 ALA 14 ALA 16 -0.68825 8 ALA 15 ALA 17 -1.28607 9 ALA 15 ALA 18 -0.60094 10 ALA 16 ALA 18 -1.00904 11 ALA 17 ALA 19 -0.58185 12 ALA 19 ALA 21 -0.80242 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.73989 2 ALA 5 ALA 7 -1.05943 3 ALA 5 ALA 8 -0.85456 4 ALA 6 ALA 8 -1.58465 5 ALA 6 ALA 9 -0.72159 6 ALA 7 ALA 9 -0.86535 7 ALA 14 ALA 16 -0.68825 8 ALA 15 ALA 17 -1.28607 9 ALA 15 ALA 18 -0.60094 10 ALA 16 ALA 18 -1.00904 11 ALA 17 ALA 19 -0.58185 12 ALA 19 ALA 21 -0.80242 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 4 ALA 8 5 ALA 5 ALA 7 6 ALA 5 ALA 8 7 ALA 5 ALA 9 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 13 14 ALA 8 ALA 14 15 ALA 8 ALA 16 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 9 ALA 13 19 ALA 10 D 12 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: ALA 8 ALA 9 ALA 10 ALA 14 ALA 13 D 12 Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.6830194421384 VDW energy between peptide-group centers: -20.7378519863396 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.85146 2 ALA 4 ALA 7 -0.31981 3 ALA 5 ALA 7 -1.54068 4 ALA 5 ALA 8 -0.87282 5 ALA 6 ALA 8 -1.27790 6 ALA 6 ALA 9 -0.54265 7 ALA 7 ALA 9 -0.99580 8 ALA 14 ALA 16 -0.82442 9 ALA 15 ALA 17 -1.34561 10 ALA 15 ALA 18 -0.48047 11 ALA 16 ALA 18 -1.42904 12 ALA 17 ALA 19 -0.62984 13 ALA 18 ALA 20 -1.24598 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.85146 2 ALA 4 ALA 7 -0.31981 3 ALA 5 ALA 7 -1.54068 4 ALA 5 ALA 8 -0.87282 5 ALA 6 ALA 8 -1.27790 6 ALA 6 ALA 9 -0.54265 7 ALA 7 ALA 9 -0.99580 8 ALA 14 ALA 16 -0.82442 9 ALA 15 ALA 17 -1.34561 10 ALA 15 ALA 18 -0.48047 11 ALA 16 ALA 18 -1.42904 12 ALA 17 ALA 19 -0.62984 13 ALA 18 ALA 20 -1.24598 UNRES seq: PP contact map: 1 ALA 4 ALA 6 2 ALA 4 ALA 7 3 ALA 5 ALA 7 4 ALA 5 ALA 8 5 ALA 6 ALA 8 6 ALA 6 ALA 9 7 ALA 7 ALA 9 8 ALA 8 ALA 10 9 ALA 9 ALA 11 10 ALA 10 D 12 11 ALA 11 ALA 13 12 ALA 13 ALA 15 13 ALA 14 ALA 16 14 ALA 14 ALA 17 15 ALA 15 ALA 17 16 ALA 15 ALA 18 17 ALA 16 ALA 18 18 ALA 16 ALA 19 19 ALA 17 ALA 19 20 ALA 17 ALA 20 21 ALA 18 ALA 20 22 ALA 18 ALA 21 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.5682026158435 VDW energy between peptide-group centers: -20.5657552943817 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.67372 2 ALA 5 ALA 7 -1.35858 3 ALA 5 ALA 8 -0.36748 4 ALA 6 ALA 8 -0.98647 5 ALA 7 ALA 9 -0.62357 6 ALA 8 ALA 10 -0.64014 7 ALA 14 ALA 16 -0.59500 8 ALA 15 ALA 17 -1.08076 9 ALA 16 ALA 18 -0.69470 10 ALA 17 ALA 19 -0.88040 11 ALA 18 ALA 20 -0.96859 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.67372 2 ALA 5 ALA 7 -1.35858 3 ALA 5 ALA 8 -0.36748 4 ALA 6 ALA 8 -0.98647 5 ALA 7 ALA 9 -0.62357 6 ALA 8 ALA 10 -0.64014 7 ALA 14 ALA 16 -0.59500 8 ALA 15 ALA 17 -1.08076 9 ALA 16 ALA 18 -0.69470 10 ALA 17 ALA 19 -0.88040 11 ALA 18 ALA 20 -0.96859 UNRES seq: PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 5 ALA 7 5 ALA 5 ALA 8 6 ALA 6 ALA 8 7 ALA 6 ALA 9 8 ALA 7 ALA 9 9 ALA 7 ALA 10 10 ALA 8 ALA 10 11 ALA 9 ALA 11 12 ALA 10 D 12 13 ALA 11 ALA 13 14 ALA 13 ALA 15 15 ALA 14 ALA 16 16 ALA 14 ALA 17 17 ALA 15 ALA 17 18 ALA 15 ALA 18 19 ALA 16 ALA 18 20 ALA 16 ALA 19 21 ALA 17 ALA 19 22 ALA 17 ALA 20 23 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.5767434513676 VDW energy between peptide-group centers: -18.6895795406917 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.71499 2 ALA 5 ALA 7 -1.36998 3 ALA 5 ALA 8 -0.35622 4 ALA 6 ALA 8 -0.92318 5 ALA 7 ALA 9 -0.52786 6 ALA 8 ALA 10 -0.76375 7 ALA 15 ALA 17 -1.49484 8 ALA 15 ALA 18 -0.57064 9 ALA 16 ALA 18 -1.06260 10 ALA 17 ALA 19 -0.81554 11 ALA 18 ALA 20 -0.52789 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.71499 2 ALA 5 ALA 7 -1.36998 3 ALA 5 ALA 8 -0.35622 4 ALA 6 ALA 8 -0.92318 5 ALA 7 ALA 9 -0.52786 6 ALA 8 ALA 10 -0.76375 7 ALA 15 ALA 17 -1.49484 8 ALA 15 ALA 18 -0.57064 9 ALA 16 ALA 18 -1.06260 10 ALA 17 ALA 19 -0.81554 11 ALA 18 ALA 20 -0.52789 UNRES seq: PP contact map: 1 ALA 4 ALA 6 2 ALA 4 ALA 7 3 ALA 5 ALA 7 4 ALA 5 ALA 8 5 ALA 6 ALA 8 6 ALA 6 ALA 9 7 ALA 7 ALA 9 8 ALA 8 ALA 10 9 ALA 9 ALA 11 10 ALA 10 D 12 11 ALA 11 ALA 13 12 ALA 13 ALA 15 13 ALA 14 ALA 16 14 ALA 14 ALA 17 15 ALA 15 ALA 17 16 ALA 15 ALA 18 17 ALA 15 ALA 19 18 ALA 16 ALA 18 19 ALA 16 ALA 19 20 ALA 17 ALA 19 21 ALA 17 ALA 20 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.5893630582255 VDW energy between peptide-group centers: -18.8927675021006 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.85377 2 ALA 4 ALA 7 -0.31137 3 ALA 5 ALA 7 -1.21031 4 ALA 5 ALA 8 -0.37557 5 ALA 6 ALA 8 -0.96048 6 ALA 7 ALA 9 -0.60007 7 ALA 14 ALA 16 -0.98741 8 ALA 14 ALA 17 -0.31609 9 ALA 15 ALA 17 -1.32149 10 ALA 15 ALA 18 -0.74039 11 ALA 16 ALA 18 -1.60199 12 ALA 16 ALA 19 -0.55863 13 ALA 17 ALA 19 -1.16974 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.85377 2 ALA 4 ALA 7 -0.31137 3 ALA 5 ALA 7 -1.21031 4 ALA 5 ALA 8 -0.37557 5 ALA 6 ALA 8 -0.96048 6 ALA 7 ALA 9 -0.60007 7 ALA 14 ALA 16 -0.98741 8 ALA 14 ALA 17 -0.31609 9 ALA 15 ALA 17 -1.32149 10 ALA 15 ALA 18 -0.74039 11 ALA 16 ALA 18 -1.60199 12 ALA 16 ALA 19 -0.55863 13 ALA 17 ALA 19 -1.16974 UNRES seq: PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 4 ALA 8 5 ALA 5 ALA 7 6 ALA 5 ALA 8 7 ALA 5 ALA 9 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 11 ALA 13 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 15 ALA 19 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 16 ALA 20 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 17 ALA 21 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.3969405822397 VDW energy between peptide-group centers: -23.4180207454618 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.85406 2 ALA 4 ALA 7 -0.42688 3 ALA 5 ALA 7 -1.60111 4 ALA 5 ALA 8 -0.87831 5 ALA 6 ALA 8 -1.30217 6 ALA 6 ALA 9 -0.54444 7 ALA 7 ALA 9 -1.11651 8 ALA 8 ALA 10 -0.50172 9 ALA 15 ALA 17 -0.94120 10 ALA 15 ALA 18 -0.37546 11 ALA 16 ALA 18 -0.88912 12 ALA 16 ALA 19 -0.54907 13 ALA 17 ALA 19 -1.15365 14 ALA 17 ALA 20 -0.30683 15 ALA 18 ALA 20 -0.69098 16 ALA 18 ALA 21 -0.56727 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.85406 2 ALA 4 ALA 7 -0.42688 3 ALA 5 ALA 7 -1.60111 4 ALA 5 ALA 8 -0.87831 5 ALA 6 ALA 8 -1.30217 6 ALA 6 ALA 9 -0.54444 7 ALA 7 ALA 9 -1.11651 8 ALA 8 ALA 10 -0.50172 9 ALA 15 ALA 17 -0.94120 10 ALA 15 ALA 18 -0.37546 11 ALA 16 ALA 18 -0.88912 12 ALA 16 ALA 19 -0.54907 13 ALA 17 ALA 19 -1.15365 14 ALA 17 ALA 20 -0.30683 15 ALA 18 ALA 20 -0.69098 16 ALA 18 ALA 21 -0.56727 Helix 1 4 10 Helix 2 14 20 UNRES seq: helix 5 11 helix 15 21 PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 4 ALA 8 5 ALA 5 ALA 7 6 ALA 5 ALA 8 7 ALA 5 ALA 9 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 6 ALA 10 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 17 ALA 21 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.4750207994029 VDW energy between peptide-group centers: -20.8722725220302 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.90871 2 ALA 4 ALA 7 -0.37208 3 ALA 5 ALA 7 -1.39072 4 ALA 5 ALA 8 -0.77299 5 ALA 6 ALA 8 -1.33453 6 ALA 6 ALA 9 -0.79999 7 ALA 7 ALA 9 -1.37108 8 ALA 7 ALA 10 -0.46332 9 ALA 8 ALA 10 -0.94073 10 ALA 14 ALA 16 -0.63736 11 ALA 15 ALA 17 -1.02508 12 ALA 15 ALA 18 -0.49046 13 ALA 16 ALA 18 -1.16850 14 ALA 16 ALA 19 -0.39892 15 ALA 17 ALA 19 -1.08849 16 ALA 17 ALA 20 -0.62526 17 ALA 18 ALA 20 -1.73349 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.90871 2 ALA 4 ALA 7 -0.37208 3 ALA 5 ALA 7 -1.39072 4 ALA 5 ALA 8 -0.77299 5 ALA 6 ALA 8 -1.33453 6 ALA 6 ALA 9 -0.79999 7 ALA 7 ALA 9 -1.37108 8 ALA 7 ALA 10 -0.46332 9 ALA 8 ALA 10 -0.94073 10 ALA 14 ALA 16 -0.63736 11 ALA 15 ALA 17 -1.02508 12 ALA 15 ALA 18 -0.49046 13 ALA 16 ALA 18 -1.16850 14 ALA 16 ALA 19 -0.39892 15 ALA 17 ALA 19 -1.08849 16 ALA 17 ALA 20 -0.62526 17 ALA 18 ALA 20 -1.73349 Helix 1 4 11 Helix 2 14 20 UNRES seq: helix 5 12 helix 15 21 Velocities reset to random values, time 2359.02 Momenta zeroed out, time 2359.02 PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 5 ALA 7 5 ALA 5 ALA 8 6 ALA 6 ALA 8 7 ALA 6 ALA 9 8 ALA 7 ALA 9 9 ALA 7 ALA 10 10 ALA 8 ALA 10 11 ALA 8 ALA 11 12 ALA 8 ALA 13 13 ALA 9 ALA 11 14 ALA 9 D 12 15 ALA 10 D 12 16 ALA 11 ALA 13 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.9756088011588 VDW energy between peptide-group centers: -19.3835741036730 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.57069 2 ALA 5 ALA 7 -1.31815 3 ALA 5 ALA 8 -0.35994 4 ALA 6 ALA 8 -0.82949 5 ALA 7 ALA 9 -1.33533 6 ALA 7 ALA 10 -0.40606 7 ALA 8 ALA 10 -0.97307 8 ALA 14 ALA 16 -0.96074 9 ALA 15 ALA 17 -1.01905 10 ALA 15 ALA 18 -0.37069 11 ALA 16 ALA 18 -0.97003 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.57069 2 ALA 5 ALA 7 -1.31815 3 ALA 5 ALA 8 -0.35994 4 ALA 6 ALA 8 -0.82949 5 ALA 7 ALA 9 -1.33533 6 ALA 7 ALA 10 -0.40606 7 ALA 8 ALA 10 -0.97307 8 ALA 14 ALA 16 -0.96074 9 ALA 15 ALA 17 -1.01905 10 ALA 15 ALA 18 -0.37069 11 ALA 16 ALA 18 -0.97003 UNRES seq: PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 5 ALA 7 5 ALA 5 ALA 8 6 ALA 5 ALA 9 7 ALA 6 ALA 8 8 ALA 6 ALA 9 9 ALA 7 ALA 9 10 ALA 7 ALA 10 11 ALA 8 ALA 10 12 ALA 8 ALA 11 13 ALA 8 D 12 14 ALA 8 ALA 13 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.8681931605789 VDW energy between peptide-group centers: -19.8242397740706 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.79133 2 ALA 4 ALA 7 -0.33886 3 ALA 5 ALA 7 -1.59750 4 ALA 5 ALA 8 -0.57508 5 ALA 6 ALA 8 -1.10600 6 ALA 6 ALA 9 -0.60367 7 ALA 7 ALA 9 -1.44988 8 ALA 8 ALA 10 -0.57950 9 ALA 14 ALA 16 -0.83742 10 ALA 14 ALA 17 -0.37616 11 ALA 15 ALA 17 -1.38780 12 ALA 15 ALA 18 -0.51820 13 ALA 16 ALA 18 -1.08365 14 ALA 17 ALA 19 -1.06174 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.79133 2 ALA 4 ALA 7 -0.33886 3 ALA 5 ALA 7 -1.59750 4 ALA 5 ALA 8 -0.57508 5 ALA 6 ALA 8 -1.10600 6 ALA 6 ALA 9 -0.60367 7 ALA 7 ALA 9 -1.44988 8 ALA 8 ALA 10 -0.57950 9 ALA 14 ALA 16 -0.83742 10 ALA 14 ALA 17 -0.37616 11 ALA 15 ALA 17 -1.38780 12 ALA 15 ALA 18 -0.51820 13 ALA 16 ALA 18 -1.08365 14 ALA 17 ALA 19 -1.06174 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 4 ALA 8 5 ALA 5 ALA 7 6 ALA 5 ALA 8 7 ALA 5 ALA 9 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 6 ALA 10 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 17 ALA 21 30 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.6721568940169 VDW energy between peptide-group centers: -22.6381024851575 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.89151 2 ALA 4 ALA 7 -0.36677 3 ALA 5 ALA 7 -1.37868 4 ALA 5 ALA 8 -0.88990 5 ALA 6 ALA 8 -1.28621 6 ALA 6 ALA 9 -0.75033 7 ALA 7 ALA 9 -1.34605 8 ALA 7 ALA 10 -0.43316 9 ALA 8 ALA 10 -1.03822 10 ALA 14 ALA 16 -0.94308 11 ALA 14 ALA 17 -0.50905 12 ALA 15 ALA 17 -1.23692 13 ALA 15 ALA 18 -0.49889 14 ALA 16 ALA 18 -0.86842 15 ALA 16 ALA 19 -0.40945 16 ALA 17 ALA 19 -1.10843 17 ALA 17 ALA 20 -0.36672 18 ALA 18 ALA 20 -0.68053 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.89151 2 ALA 4 ALA 7 -0.36677 3 ALA 5 ALA 7 -1.37868 4 ALA 5 ALA 8 -0.88990 5 ALA 6 ALA 8 -1.28621 6 ALA 6 ALA 9 -0.75033 7 ALA 7 ALA 9 -1.34605 8 ALA 7 ALA 10 -0.43316 9 ALA 8 ALA 10 -1.03822 10 ALA 14 ALA 16 -0.94308 11 ALA 14 ALA 17 -0.50905 12 ALA 15 ALA 17 -1.23692 13 ALA 15 ALA 18 -0.49889 14 ALA 16 ALA 18 -0.86842 15 ALA 16 ALA 19 -0.40945 16 ALA 17 ALA 19 -1.10843 17 ALA 17 ALA 20 -0.36672 18 ALA 18 ALA 20 -0.68053 Helix 1 4 10 Helix 2 14 20 UNRES seq: helix 5 11 helix 15 21 PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 5 ALA 7 5 ALA 5 ALA 8 6 ALA 6 ALA 8 7 ALA 6 ALA 9 8 ALA 7 ALA 9 9 ALA 7 ALA 10 10 ALA 8 ALA 10 11 ALA 8 ALA 11 12 ALA 9 ALA 11 13 ALA 9 D 12 14 ALA 10 D 12 15 ALA 11 ALA 13 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 16 ALA 20 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 17 ALA 21 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.7472334692151 VDW energy between peptide-group centers: -20.9341053631460 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.54179 2 ALA 5 ALA 7 -1.65551 3 ALA 5 ALA 8 -0.31476 4 ALA 6 ALA 8 -0.64752 5 ALA 7 ALA 9 -1.20488 6 ALA 8 ALA 10 -0.76025 7 ALA 14 ALA 16 -1.35713 8 ALA 14 ALA 17 -0.69464 9 ALA 15 ALA 17 -1.32051 10 ALA 15 ALA 18 -0.38656 11 ALA 16 ALA 18 -0.76960 12 ALA 16 ALA 19 -0.71419 13 ALA 17 ALA 19 -1.69456 14 ALA 17 ALA 20 -0.68571 15 ALA 17 ALA 21 -0.38413 16 ALA 18 ALA 20 -1.00300 17 ALA 18 ALA 21 -0.43910 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.54179 2 ALA 5 ALA 7 -1.65551 3 ALA 5 ALA 8 -0.31476 4 ALA 6 ALA 8 -0.64752 5 ALA 7 ALA 9 -1.20488 6 ALA 8 ALA 10 -0.76025 7 ALA 14 ALA 16 -1.35713 8 ALA 14 ALA 17 -0.69464 9 ALA 15 ALA 17 -1.32051 10 ALA 15 ALA 18 -0.38656 11 ALA 16 ALA 18 -0.76960 12 ALA 16 ALA 19 -0.71419 13 ALA 17 ALA 19 -1.69456 14 ALA 17 ALA 20 -0.68571 15 ALA 17 ALA 21 -0.38413 16 ALA 18 ALA 20 -1.00300 17 ALA 18 ALA 21 -0.43910 Helix 1 14 20 UNRES seq: helix 15 21 PP contact map: 1 ALA 4 ALA 6 2 ALA 4 ALA 7 3 ALA 5 ALA 7 4 ALA 5 ALA 8 5 ALA 6 ALA 8 6 ALA 6 ALA 9 7 ALA 7 ALA 9 8 ALA 7 ALA 10 9 ALA 8 ALA 10 10 ALA 8 ALA 11 11 ALA 9 ALA 11 12 ALA 9 D 12 13 ALA 10 D 12 14 ALA 11 ALA 13 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 14 ALA 18 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.6186908444617 VDW energy between peptide-group centers: -16.1297774536691 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.71753 2 ALA 5 ALA 7 -1.22321 3 ALA 6 ALA 8 -0.65506 4 ALA 7 ALA 9 -0.85261 5 ALA 8 ALA 10 -0.66226 6 ALA 14 ALA 16 -1.53397 7 ALA 14 ALA 17 -0.62371 8 ALA 15 ALA 17 -1.59499 9 ALA 15 ALA 18 -0.72071 10 ALA 16 ALA 18 -1.36178 11 ALA 16 ALA 19 -0.38086 12 ALA 17 ALA 19 -1.02944 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.71753 2 ALA 5 ALA 7 -1.22321 3 ALA 6 ALA 8 -0.65506 4 ALA 7 ALA 9 -0.85261 5 ALA 8 ALA 10 -0.66226 6 ALA 14 ALA 16 -1.53397 7 ALA 14 ALA 17 -0.62371 8 ALA 15 ALA 17 -1.59499 9 ALA 15 ALA 18 -0.72071 10 ALA 16 ALA 18 -1.36178 11 ALA 16 ALA 19 -0.38086 12 ALA 17 ALA 19 -1.02944 Helix 1 14 20 UNRES seq: helix 15 21 PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 5 ALA 7 5 ALA 5 ALA 8 6 ALA 6 ALA 8 7 ALA 6 ALA 9 8 ALA 7 ALA 9 9 ALA 7 ALA 10 10 ALA 8 ALA 10 11 ALA 9 ALA 11 12 ALA 10 D 12 13 ALA 11 ALA 13 14 D 12 ALA 14 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 16 ALA 19 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.3055622520345 VDW energy between peptide-group centers: -19.1499961143467 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.71102 2 ALA 5 ALA 7 -1.12496 3 ALA 6 ALA 8 -0.77428 4 ALA 7 ALA 9 -0.72840 5 ALA 8 ALA 10 -0.65949 6 ALA 14 ALA 16 -0.89941 7 ALA 14 ALA 17 -0.34579 8 ALA 15 ALA 17 -1.03691 9 ALA 15 ALA 18 -0.30527 10 ALA 16 ALA 18 -0.91024 11 ALA 17 ALA 19 -0.74414 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.71102 2 ALA 5 ALA 7 -1.12496 3 ALA 6 ALA 8 -0.77428 4 ALA 7 ALA 9 -0.72840 5 ALA 8 ALA 10 -0.65949 6 ALA 14 ALA 16 -0.89941 7 ALA 14 ALA 17 -0.34579 8 ALA 15 ALA 17 -1.03691 9 ALA 15 ALA 18 -0.30527 10 ALA 16 ALA 18 -0.91024 11 ALA 17 ALA 19 -0.74414 UNRES seq: PP contact map: 1 ALA 4 ALA 6 2 ALA 4 ALA 7 3 ALA 5 ALA 7 4 ALA 5 ALA 8 5 ALA 6 ALA 8 6 ALA 6 ALA 9 7 ALA 7 ALA 9 8 ALA 7 ALA 10 9 ALA 8 ALA 10 10 ALA 9 ALA 11 11 ALA 10 D 12 12 ALA 13 ALA 15 13 ALA 14 ALA 16 14 ALA 14 ALA 17 15 ALA 15 ALA 17 16 ALA 15 ALA 18 17 ALA 16 ALA 18 18 ALA 17 ALA 19 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.5247031635457 VDW energy between peptide-group centers: -17.6861797831140 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.80410 2 ALA 4 ALA 7 -0.41524 3 ALA 5 ALA 7 -1.64584 4 ALA 5 ALA 8 -0.58872 5 ALA 6 ALA 8 -1.15521 6 ALA 6 ALA 9 -0.34196 7 ALA 7 ALA 9 -1.16054 8 ALA 8 ALA 10 -0.57226 9 ALA 14 ALA 16 -0.68364 10 ALA 15 ALA 17 -1.00402 11 ALA 16 ALA 18 -0.50769 12 ALA 17 ALA 19 -0.63765 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.80410 2 ALA 4 ALA 7 -0.41524 3 ALA 5 ALA 7 -1.64584 4 ALA 5 ALA 8 -0.58872 5 ALA 6 ALA 8 -1.15521 6 ALA 6 ALA 9 -0.34196 7 ALA 7 ALA 9 -1.16054 8 ALA 8 ALA 10 -0.57226 9 ALA 14 ALA 16 -0.68364 10 ALA 15 ALA 17 -1.00402 11 ALA 16 ALA 18 -0.50769 12 ALA 17 ALA 19 -0.63765 UNRES seq: PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 5 ALA 7 5 ALA 5 ALA 8 6 ALA 5 ALA 9 7 ALA 6 ALA 8 8 ALA 6 ALA 9 9 ALA 7 ALA 9 10 ALA 7 ALA 10 11 ALA 8 ALA 10 12 ALA 8 ALA 11 13 ALA 9 ALA 11 14 ALA 9 D 12 15 ALA 10 D 12 16 ALA 11 ALA 13 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.4862970658460 VDW energy between peptide-group centers: -18.6558542116701 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.73837 2 ALA 5 ALA 7 -1.34941 3 ALA 5 ALA 8 -0.64012 4 ALA 6 ALA 8 -1.10312 5 ALA 6 ALA 9 -0.75422 6 ALA 7 ALA 9 -1.59721 7 ALA 7 ALA 10 -0.31253 8 ALA 8 ALA 10 -0.69994 9 ALA 14 ALA 16 -0.74735 10 ALA 15 ALA 17 -0.97374 11 ALA 15 ALA 18 -0.40416 12 ALA 16 ALA 18 -1.58375 13 ALA 19 ALA 21 -1.27171 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.73837 2 ALA 5 ALA 7 -1.34941 3 ALA 5 ALA 8 -0.64012 4 ALA 6 ALA 8 -1.10312 5 ALA 6 ALA 9 -0.75422 6 ALA 7 ALA 9 -1.59721 7 ALA 7 ALA 10 -0.31253 8 ALA 8 ALA 10 -0.69994 9 ALA 14 ALA 16 -0.74735 10 ALA 15 ALA 17 -0.97374 11 ALA 15 ALA 18 -0.40416 12 ALA 16 ALA 18 -1.58375 13 ALA 19 ALA 21 -1.27171 Helix 1 4 11 UNRES seq: helix 5 12 PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 5 ALA 7 5 ALA 5 ALA 8 6 ALA 6 ALA 8 7 ALA 6 ALA 9 8 ALA 7 ALA 9 9 ALA 7 ALA 10 10 ALA 8 ALA 10 11 ALA 8 ALA 11 12 ALA 9 ALA 11 13 ALA 11 ALA 13 14 D 12 ALA 14 15 ALA 14 ALA 16 16 ALA 14 ALA 17 17 ALA 15 ALA 17 18 ALA 15 ALA 18 19 ALA 16 ALA 18 20 ALA 16 ALA 19 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0498959827945 VDW energy between peptide-group centers: -18.4537871743601 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.80017 2 ALA 5 ALA 7 -1.17861 3 ALA 5 ALA 8 -0.32786 4 ALA 6 ALA 8 -1.14538 5 ALA 6 ALA 9 -0.39326 6 ALA 7 ALA 9 -1.15685 7 ALA 7 ALA 10 -0.39808 8 ALA 8 ALA 10 -0.98493 9 ALA 15 ALA 17 -1.41454 10 ALA 15 ALA 18 -0.44796 11 ALA 16 ALA 18 -0.97435 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.80017 2 ALA 5 ALA 7 -1.17861 3 ALA 5 ALA 8 -0.32786 4 ALA 6 ALA 8 -1.14538 5 ALA 6 ALA 9 -0.39326 6 ALA 7 ALA 9 -1.15685 7 ALA 7 ALA 10 -0.39808 8 ALA 8 ALA 10 -0.98493 9 ALA 15 ALA 17 -1.41454 10 ALA 15 ALA 18 -0.44796 11 ALA 16 ALA 18 -0.97435 Helix 1 4 11 UNRES seq: helix 5 12 PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 5 ALA 7 5 ALA 5 ALA 8 6 ALA 6 ALA 8 7 ALA 6 ALA 9 8 ALA 7 ALA 9 9 ALA 7 ALA 10 10 ALA 8 ALA 10 11 ALA 8 ALA 11 12 ALA 9 ALA 11 13 ALA 13 ALA 15 14 ALA 14 ALA 16 15 ALA 15 ALA 17 16 ALA 15 ALA 18 17 ALA 16 ALA 18 18 ALA 16 ALA 19 19 ALA 17 ALA 19 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.2851890962914 VDW energy between peptide-group centers: -15.7277764221293 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.67544 2 ALA 5 ALA 7 -1.18083 3 ALA 6 ALA 8 -0.85198 4 ALA 7 ALA 9 -1.10808 5 ALA 7 ALA 10 -0.30365 6 ALA 8 ALA 10 -0.90758 7 ALA 14 ALA 16 -0.69651 8 ALA 16 ALA 18 -1.92542 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.67544 2 ALA 5 ALA 7 -1.18083 3 ALA 6 ALA 8 -0.85198 4 ALA 7 ALA 9 -1.10808 5 ALA 7 ALA 10 -0.30365 6 ALA 8 ALA 10 -0.90758 7 ALA 14 ALA 16 -0.69651 8 ALA 16 ALA 18 -1.92542 UNRES seq: Velocities reset to random values, time 2455.63 Momenta zeroed out, time 2455.63 PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 5 ALA 7 5 ALA 5 ALA 8 6 ALA 5 ALA 9 7 ALA 6 ALA 8 8 ALA 6 ALA 9 9 ALA 7 ALA 9 10 ALA 7 ALA 10 11 ALA 8 ALA 10 12 ALA 9 ALA 11 13 ALA 13 ALA 15 14 ALA 14 ALA 16 15 ALA 14 ALA 17 16 ALA 15 ALA 17 17 ALA 15 ALA 18 18 ALA 16 ALA 18 19 ALA 16 ALA 19 20 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.4837640724501 VDW energy between peptide-group centers: -16.4452674809275 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.63405 2 ALA 5 ALA 7 -1.55302 3 ALA 5 ALA 8 -0.51739 4 ALA 6 ALA 8 -0.85159 5 ALA 6 ALA 9 -0.45205 6 ALA 7 ALA 9 -1.30672 7 ALA 14 ALA 16 -0.70695 8 ALA 15 ALA 17 -0.50413 9 ALA 16 ALA 18 -1.47841 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.63405 2 ALA 5 ALA 7 -1.55302 3 ALA 5 ALA 8 -0.51739 4 ALA 6 ALA 8 -0.85159 5 ALA 6 ALA 9 -0.45205 6 ALA 7 ALA 9 -1.30672 7 ALA 14 ALA 16 -0.70695 8 ALA 15 ALA 17 -0.50413 9 ALA 16 ALA 18 -1.47841 UNRES seq: PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 5 ALA 7 5 ALA 5 ALA 8 6 ALA 6 ALA 8 7 ALA 6 ALA 9 8 ALA 7 ALA 9 9 ALA 7 ALA 10 10 ALA 8 ALA 10 11 ALA 9 ALA 11 12 ALA 13 ALA 15 13 ALA 14 ALA 16 14 ALA 14 ALA 17 15 ALA 15 ALA 17 16 ALA 15 ALA 18 17 ALA 15 ALA 19 18 ALA 16 ALA 18 19 ALA 16 ALA 19 20 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7084953713811 VDW energy between peptide-group centers: -14.1865853360006 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.59319 2 ALA 5 ALA 7 -1.65536 3 ALA 5 ALA 8 -0.33026 4 ALA 6 ALA 8 -0.68758 5 ALA 7 ALA 9 -0.89489 6 ALA 14 ALA 16 -1.18941 7 ALA 14 ALA 17 -0.32095 8 ALA 15 ALA 17 -1.28802 9 ALA 15 ALA 18 -0.70783 10 ALA 16 ALA 18 -1.72603 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.59319 2 ALA 5 ALA 7 -1.65536 3 ALA 5 ALA 8 -0.33026 4 ALA 6 ALA 8 -0.68758 5 ALA 7 ALA 9 -0.89489 6 ALA 14 ALA 16 -1.18941 7 ALA 14 ALA 17 -0.32095 8 ALA 15 ALA 17 -1.28802 9 ALA 15 ALA 18 -0.70783 10 ALA 16 ALA 18 -1.72603 UNRES seq: PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 5 ALA 7 5 ALA 5 ALA 8 6 ALA 6 ALA 8 7 ALA 7 ALA 9 8 ALA 8 ALA 10 9 ALA 8 ALA 11 10 ALA 9 ALA 11 11 ALA 13 ALA 15 12 ALA 14 ALA 16 13 ALA 14 ALA 17 14 ALA 14 ALA 18 15 ALA 15 ALA 17 16 ALA 15 ALA 18 17 ALA 16 ALA 18 18 ALA 16 ALA 19 19 ALA 17 ALA 19 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.3032164693290 VDW energy between peptide-group centers: -17.6440154323952 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -1.22604 2 ALA 4 ALA 7 -0.34495 3 ALA 5 ALA 7 -1.00106 4 ALA 6 ALA 8 -0.84423 5 ALA 8 ALA 10 -0.60998 6 ALA 14 ALA 16 -1.24871 7 ALA 14 ALA 17 -0.56560 8 ALA 15 ALA 17 -1.22091 9 ALA 15 ALA 18 -0.55538 10 ALA 16 ALA 18 -1.20542 11 ALA 17 ALA 19 -0.54050 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -1.22604 2 ALA 4 ALA 7 -0.34495 3 ALA 5 ALA 7 -1.00106 4 ALA 6 ALA 8 -0.84423 5 ALA 8 ALA 10 -0.60998 6 ALA 14 ALA 16 -1.24871 7 ALA 14 ALA 17 -0.56560 8 ALA 15 ALA 17 -1.22091 9 ALA 15 ALA 18 -0.55538 10 ALA 16 ALA 18 -1.20542 11 ALA 17 ALA 19 -0.54050 UNRES seq: PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 5 ALA 7 5 ALA 5 ALA 8 6 ALA 6 ALA 8 7 ALA 7 ALA 9 8 ALA 8 ALA 10 9 ALA 9 ALA 11 10 D 12 ALA 14 11 ALA 13 ALA 15 12 ALA 13 ALA 16 13 ALA 14 ALA 16 14 ALA 14 ALA 17 15 ALA 14 ALA 18 16 ALA 15 ALA 17 17 ALA 15 ALA 18 18 ALA 16 ALA 18 19 ALA 16 ALA 19 20 ALA 17 ALA 19 21 ALA 18 ALA 20 22 ALA 18 ALA 21 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.5500253006206 VDW energy between peptide-group centers: -18.3943445096543 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.72990 2 ALA 5 ALA 7 -1.20585 3 ALA 6 ALA 8 -0.85736 4 ALA 14 ALA 16 -1.18727 5 ALA 14 ALA 17 -0.69130 6 ALA 15 ALA 17 -1.21349 7 ALA 15 ALA 18 -0.36408 8 ALA 16 ALA 18 -0.84489 9 ALA 17 ALA 19 -0.95438 10 ALA 19 ALA 21 -1.62702 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.72990 2 ALA 5 ALA 7 -1.20585 3 ALA 6 ALA 8 -0.85736 4 ALA 14 ALA 16 -1.18727 5 ALA 14 ALA 17 -0.69130 6 ALA 15 ALA 17 -1.21349 7 ALA 15 ALA 18 -0.36408 8 ALA 16 ALA 18 -0.84489 9 ALA 17 ALA 19 -0.95438 10 ALA 19 ALA 21 -1.62702 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 5 ALA 7 6 ALA 5 ALA 8 7 ALA 6 ALA 8 8 ALA 6 ALA 9 9 ALA 7 ALA 9 10 ALA 8 ALA 10 11 ALA 9 ALA 11 12 ALA 13 ALA 15 13 ALA 14 ALA 16 14 ALA 14 ALA 17 15 ALA 15 ALA 17 16 ALA 15 ALA 18 17 ALA 16 ALA 18 18 ALA 16 ALA 19 19 ALA 16 ALA 20 20 ALA 16 ALA 21 21 ALA 17 ALA 19 22 ALA 17 ALA 20 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.4077316426376 VDW energy between peptide-group centers: -18.2725300305962 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.58618 2 ALA 5 ALA 7 -1.50433 3 ALA 5 ALA 8 -0.53857 4 ALA 6 ALA 8 -0.94444 5 ALA 14 ALA 16 -1.15467 6 ALA 14 ALA 17 -0.52312 7 ALA 15 ALA 17 -1.11551 8 ALA 16 ALA 18 -1.00640 9 ALA 16 ALA 19 -0.67084 10 ALA 17 ALA 19 -1.94497 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.58618 2 ALA 5 ALA 7 -1.50433 3 ALA 5 ALA 8 -0.53857 4 ALA 6 ALA 8 -0.94444 5 ALA 14 ALA 16 -1.15467 6 ALA 14 ALA 17 -0.52312 7 ALA 15 ALA 17 -1.11551 8 ALA 16 ALA 18 -1.00640 9 ALA 16 ALA 19 -0.67084 10 ALA 17 ALA 19 -1.94497 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 4 ALA 8 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 17 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 13 ALA 15 15 ALA 14 ALA 16 16 ALA 14 ALA 17 17 ALA 15 ALA 17 18 ALA 15 ALA 18 19 ALA 16 ALA 18 20 ALA 16 ALA 19 21 ALA 16 ALA 20 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3246675439098 VDW energy between peptide-group centers: -21.7296985131560 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -1.07786 2 ALA 4 ALA 7 -0.52452 3 ALA 5 ALA 7 -1.25756 4 ALA 5 ALA 8 -0.70423 5 ALA 6 ALA 8 -1.25576 6 ALA 7 ALA 9 -0.56721 7 ALA 14 ALA 16 -1.11520 8 ALA 15 ALA 17 -0.93242 9 ALA 16 ALA 20 -0.66862 10 ALA 17 ALA 19 -0.83911 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -1.07786 2 ALA 4 ALA 7 -0.52452 3 ALA 5 ALA 7 -1.25756 4 ALA 5 ALA 8 -0.70423 5 ALA 6 ALA 8 -1.25576 6 ALA 7 ALA 9 -0.56721 7 ALA 14 ALA 16 -1.11520 8 ALA 15 ALA 17 -0.93242 9 ALA 16 ALA 20 -0.66862 10 ALA 17 ALA 19 -0.83911 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 4 ALA 8 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 15 ALA 17 20 ALA 16 ALA 18 21 ALA 16 ALA 19 22 ALA 16 ALA 20 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.5994336529098 VDW energy between peptide-group centers: -18.1751735089711 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.73335 2 ALA 4 ALA 7 -0.32575 3 ALA 5 ALA 7 -1.48713 4 ALA 5 ALA 8 -0.77169 5 ALA 6 ALA 8 -1.24851 6 ALA 6 ALA 9 -0.46554 7 ALA 7 ALA 9 -0.99379 8 ALA 8 ALA 10 -0.50513 9 ALA 14 ALA 16 -0.78818 10 ALA 15 ALA 17 -0.98231 11 ALA 16 ALA 20 -0.71393 12 ALA 17 ALA 19 -2.02899 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.73335 2 ALA 4 ALA 7 -0.32575 3 ALA 5 ALA 7 -1.48713 4 ALA 5 ALA 8 -0.77169 5 ALA 6 ALA 8 -1.24851 6 ALA 6 ALA 9 -0.46554 7 ALA 7 ALA 9 -0.99379 8 ALA 8 ALA 10 -0.50513 9 ALA 14 ALA 16 -0.78818 10 ALA 15 ALA 17 -0.98231 11 ALA 16 ALA 20 -0.71393 12 ALA 17 ALA 19 -2.02899 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 5 ALA 7 6 ALA 5 ALA 8 7 ALA 5 ALA 9 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 6 ALA 10 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 9 ALA 13 18 ALA 10 D 12 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 16 ALA 20 26 ALA 17 ALA 19 27 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.1383373625352 VDW energy between peptide-group centers: -20.9338920753566 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.58081 2 ALA 5 ALA 7 -1.18264 3 ALA 5 ALA 8 -0.61529 4 ALA 6 ALA 8 -1.12699 5 ALA 6 ALA 9 -0.79875 6 ALA 7 ALA 9 -1.31070 7 ALA 7 ALA 10 -0.38086 8 ALA 8 ALA 10 -0.76830 9 ALA 9 ALA 13 -0.32057 10 ALA 14 ALA 16 -1.37347 11 ALA 15 ALA 17 -0.61939 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.58081 2 ALA 5 ALA 7 -1.18264 3 ALA 5 ALA 8 -0.61529 4 ALA 6 ALA 8 -1.12699 5 ALA 6 ALA 9 -0.79875 6 ALA 7 ALA 9 -1.31070 7 ALA 7 ALA 10 -0.38086 8 ALA 8 ALA 10 -0.76830 9 ALA 9 ALA 13 -0.32057 10 ALA 14 ALA 16 -1.37347 11 ALA 15 ALA 17 -0.61939 Helix 1 4 11 UNRES seq: helix 5 12 PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 5 ALA 7 5 ALA 5 ALA 8 6 ALA 5 ALA 9 7 ALA 6 ALA 8 8 ALA 6 ALA 9 9 ALA 6 ALA 10 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 8 D 12 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 9 ALA 13 18 ALA 10 D 12 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 16 ALA 20 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.2652525178767 VDW energy between peptide-group centers: -19.9067747701964 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -0.86290 2 ALA 5 ALA 7 -1.15311 3 ALA 5 ALA 8 -0.60308 4 ALA 6 ALA 8 -1.47700 5 ALA 6 ALA 9 -0.73705 6 ALA 7 ALA 9 -1.15361 7 ALA 7 ALA 10 -0.38399 8 ALA 8 ALA 10 -0.85412 9 ALA 9 ALA 13 -0.52148 10 ALA 14 ALA 16 -1.32990 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -0.86290 2 ALA 5 ALA 7 -1.15311 3 ALA 5 ALA 8 -0.60308 4 ALA 6 ALA 8 -1.47700 5 ALA 6 ALA 9 -0.73705 6 ALA 7 ALA 9 -1.15361 7 ALA 7 ALA 10 -0.38399 8 ALA 8 ALA 10 -0.85412 9 ALA 9 ALA 13 -0.52148 10 ALA 14 ALA 16 -1.32990 Helix 1 4 11 UNRES seq: helix 5 12 PP contact map: 1 ALA 3 ALA 5 2 ALA 4 ALA 6 3 ALA 4 ALA 7 4 ALA 5 ALA 7 5 ALA 5 ALA 8 6 ALA 6 ALA 8 7 ALA 6 ALA 9 8 ALA 7 ALA 9 9 ALA 7 ALA 10 10 ALA 8 ALA 10 11 ALA 8 ALA 11 12 ALA 9 ALA 11 13 ALA 9 D 12 14 ALA 9 ALA 13 15 ALA 10 D 12 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 15 ALA 17 20 ALA 16 ALA 18 21 ALA 16 ALA 19 22 ALA 16 ALA 20 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7331523586213 VDW energy between peptide-group centers: -20.8401405395045 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -1.19768 2 ALA 4 ALA 7 -0.54713 3 ALA 5 ALA 7 -1.29462 4 ALA 5 ALA 8 -0.45119 5 ALA 6 ALA 8 -1.04652 6 ALA 7 ALA 9 -0.87342 7 ALA 8 ALA 10 -0.77678 8 ALA 14 ALA 16 -1.01271 9 ALA 15 ALA 17 -0.59572 10 ALA 17 ALA 19 -0.88904 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -1.19768 2 ALA 4 ALA 7 -0.54713 3 ALA 5 ALA 7 -1.29462 4 ALA 5 ALA 8 -0.45119 5 ALA 6 ALA 8 -1.04652 6 ALA 7 ALA 9 -0.87342 7 ALA 8 ALA 10 -0.77678 8 ALA 14 ALA 16 -1.01271 9 ALA 15 ALA 17 -0.59572 10 ALA 17 ALA 19 -0.88904 UNRES seq: Velocities reset to random values, time 2541.89 Momenta zeroed out, time 2541.89 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 9 ALA 13 16 ALA 10 D 12 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.6281332770344 VDW energy between peptide-group centers: -21.3476097909686 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -1.16733 2 ALA 4 ALA 7 -0.64390 3 ALA 5 ALA 7 -1.27081 4 ALA 5 ALA 8 -0.45521 5 ALA 6 ALA 8 -0.96403 6 ALA 7 ALA 9 -0.96468 7 ALA 8 ALA 10 -0.66462 8 ALA 14 ALA 16 -0.71068 9 ALA 15 ALA 17 -0.93595 10 ALA 16 ALA 18 -0.55367 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -1.16733 2 ALA 4 ALA 7 -0.64390 3 ALA 5 ALA 7 -1.27081 4 ALA 5 ALA 8 -0.45521 5 ALA 6 ALA 8 -0.96403 6 ALA 7 ALA 9 -0.96468 7 ALA 8 ALA 10 -0.66462 8 ALA 14 ALA 16 -0.71068 9 ALA 15 ALA 17 -0.93595 10 ALA 16 ALA 18 -0.55367 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 9 D 12 15 ALA 9 ALA 13 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 16 ALA 20 24 ALA 17 ALA 19 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8736092095375 VDW energy between peptide-group centers: -21.6763696797522 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.55960 2 ALA 4 ALA 6 -1.29938 3 ALA 4 ALA 7 -0.41492 4 ALA 5 ALA 7 -1.16583 5 ALA 6 ALA 8 -0.91871 6 ALA 7 ALA 9 -0.86299 7 ALA 8 ALA 10 -0.76873 8 ALA 14 ALA 16 -0.65517 9 ALA 15 ALA 17 -0.95332 10 ALA 16 ALA 18 -0.67492 11 ALA 16 ALA 19 -0.56984 12 ALA 17 ALA 19 -1.25401 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.55960 2 ALA 4 ALA 6 -1.29938 3 ALA 4 ALA 7 -0.41492 4 ALA 5 ALA 7 -1.16583 5 ALA 6 ALA 8 -0.91871 6 ALA 7 ALA 9 -0.86299 7 ALA 8 ALA 10 -0.76873 8 ALA 14 ALA 16 -0.65517 9 ALA 15 ALA 17 -0.95332 10 ALA 16 ALA 18 -0.67492 11 ALA 16 ALA 19 -0.56984 12 ALA 17 ALA 19 -1.25401 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 9 ALA 11 15 ALA 9 D 12 16 ALA 9 ALA 13 17 ALA 10 D 12 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.2353335429657 VDW energy between peptide-group centers: -20.9262347907738 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.97300 2 ALA 3 ALA 6 -0.43349 3 ALA 4 ALA 6 -1.29211 4 ALA 4 ALA 7 -0.53362 5 ALA 5 ALA 7 -1.26723 6 ALA 5 ALA 8 -0.42234 7 ALA 6 ALA 8 -1.25985 8 ALA 6 ALA 9 -0.45281 9 ALA 7 ALA 9 -1.20733 10 ALA 8 ALA 10 -0.57089 11 ALA 14 ALA 16 -1.11019 12 ALA 14 ALA 17 -0.48801 13 ALA 15 ALA 17 -1.38070 14 ALA 16 ALA 18 -0.65308 15 ALA 16 ALA 19 -0.50532 16 ALA 17 ALA 19 -0.75918 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.97300 2 ALA 3 ALA 6 -0.43349 3 ALA 4 ALA 6 -1.29211 4 ALA 4 ALA 7 -0.53362 5 ALA 5 ALA 7 -1.26723 6 ALA 5 ALA 8 -0.42234 7 ALA 6 ALA 8 -1.25985 8 ALA 6 ALA 9 -0.45281 9 ALA 7 ALA 9 -1.20733 10 ALA 8 ALA 10 -0.57089 11 ALA 14 ALA 16 -1.11019 12 ALA 14 ALA 17 -0.48801 13 ALA 15 ALA 17 -1.38070 14 ALA 16 ALA 18 -0.65308 15 ALA 16 ALA 19 -0.50532 16 ALA 17 ALA 19 -0.75918 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 9 ALA 13 21 ALA 10 D 12 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 15 ALA 19 28 ALA 16 ALA 18 29 ALA 16 ALA 19 30 ALA 17 ALA 19 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.4188062446911 VDW energy between peptide-group centers: -20.6148791713945 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.07948 2 ALA 3 ALA 6 -0.63305 3 ALA 4 ALA 6 -1.38318 4 ALA 4 ALA 7 -0.61927 5 ALA 5 ALA 7 -1.13616 6 ALA 5 ALA 8 -0.60416 7 ALA 6 ALA 8 -1.40897 8 ALA 6 ALA 9 -0.92453 9 ALA 7 ALA 9 -1.42640 10 ALA 8 ALA 10 -0.66639 11 ALA 14 ALA 16 -1.26826 12 ALA 14 ALA 17 -0.63489 13 ALA 15 ALA 17 -1.41159 14 ALA 16 ALA 18 -0.51670 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.07948 2 ALA 3 ALA 6 -0.63305 3 ALA 4 ALA 6 -1.38318 4 ALA 4 ALA 7 -0.61927 5 ALA 5 ALA 7 -1.13616 6 ALA 5 ALA 8 -0.60416 7 ALA 6 ALA 8 -1.40897 8 ALA 6 ALA 9 -0.92453 9 ALA 7 ALA 9 -1.42640 10 ALA 8 ALA 10 -0.66639 11 ALA 14 ALA 16 -1.26826 12 ALA 14 ALA 17 -0.63489 13 ALA 15 ALA 17 -1.41159 14 ALA 16 ALA 18 -0.51670 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 9 ALA 13 19 ALA 10 D 12 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 15 ALA 19 26 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.4034518723911 VDW energy between peptide-group centers: -20.4922491804122 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.13269 2 ALA 3 ALA 6 -0.50955 3 ALA 4 ALA 6 -1.21593 4 ALA 4 ALA 7 -0.55110 5 ALA 5 ALA 7 -1.07745 6 ALA 5 ALA 8 -0.60595 7 ALA 6 ALA 8 -1.37477 8 ALA 6 ALA 9 -0.74721 9 ALA 7 ALA 9 -1.46696 10 ALA 7 ALA 10 -0.40970 11 ALA 8 ALA 10 -0.90543 12 ALA 14 ALA 16 -1.23035 13 ALA 14 ALA 17 -0.40620 14 ALA 15 ALA 17 -1.23534 15 ALA 15 ALA 18 -0.52429 16 ALA 16 ALA 18 -1.09586 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.13269 2 ALA 3 ALA 6 -0.50955 3 ALA 4 ALA 6 -1.21593 4 ALA 4 ALA 7 -0.55110 5 ALA 5 ALA 7 -1.07745 6 ALA 5 ALA 8 -0.60595 7 ALA 6 ALA 8 -1.37477 8 ALA 6 ALA 9 -0.74721 9 ALA 7 ALA 9 -1.46696 10 ALA 7 ALA 10 -0.40970 11 ALA 8 ALA 10 -0.90543 12 ALA 14 ALA 16 -1.23035 13 ALA 14 ALA 17 -0.40620 14 ALA 15 ALA 17 -1.23534 15 ALA 15 ALA 18 -0.52429 16 ALA 16 ALA 18 -1.09586 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 9 ALA 13 18 ALA 10 D 12 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.4685002731399 VDW energy between peptide-group centers: -18.0318330495624 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.85176 2 ALA 3 ALA 6 -0.35548 3 ALA 4 ALA 6 -1.26379 4 ALA 4 ALA 7 -0.68342 5 ALA 5 ALA 7 -1.34754 6 ALA 5 ALA 8 -0.64332 7 ALA 6 ALA 8 -1.33566 8 ALA 6 ALA 9 -0.56155 9 ALA 7 ALA 9 -1.22768 10 ALA 8 ALA 10 -0.75317 11 ALA 15 ALA 17 -1.75890 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.85176 2 ALA 3 ALA 6 -0.35548 3 ALA 4 ALA 6 -1.26379 4 ALA 4 ALA 7 -0.68342 5 ALA 5 ALA 7 -1.34754 6 ALA 5 ALA 8 -0.64332 7 ALA 6 ALA 8 -1.33566 8 ALA 6 ALA 9 -0.56155 9 ALA 7 ALA 9 -1.22768 10 ALA 8 ALA 10 -0.75317 11 ALA 15 ALA 17 -1.75890 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 9 ALA 13 18 ALA 10 D 12 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6067584756571 VDW energy between peptide-group centers: -16.5888408858767 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.76903 2 ALA 4 ALA 6 -1.42126 3 ALA 4 ALA 7 -0.75522 4 ALA 5 ALA 7 -1.49066 5 ALA 5 ALA 8 -0.70136 6 ALA 6 ALA 8 -1.38750 7 ALA 6 ALA 9 -0.60318 8 ALA 7 ALA 9 -1.27659 9 ALA 8 ALA 10 -0.55530 10 ALA 15 ALA 17 -1.12162 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.76903 2 ALA 4 ALA 6 -1.42126 3 ALA 4 ALA 7 -0.75522 4 ALA 5 ALA 7 -1.49066 5 ALA 5 ALA 8 -0.70136 6 ALA 6 ALA 8 -1.38750 7 ALA 6 ALA 9 -0.60318 8 ALA 7 ALA 9 -1.27659 9 ALA 8 ALA 10 -0.55530 10 ALA 15 ALA 17 -1.12162 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 5 ALA 17 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 9 ALA 13 19 ALA 10 D 12 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.2066602440815 VDW energy between peptide-group centers: -18.9706816100752 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.87323 2 ALA 3 ALA 6 -0.33615 3 ALA 4 ALA 6 -1.49937 4 ALA 4 ALA 7 -0.59570 5 ALA 5 ALA 7 -1.07770 6 ALA 5 ALA 8 -0.54722 7 ALA 6 ALA 8 -1.16076 8 ALA 6 ALA 9 -0.53511 9 ALA 7 ALA 9 -0.99506 10 ALA 8 ALA 10 -0.62722 11 ALA 15 ALA 17 -0.59095 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.87323 2 ALA 3 ALA 6 -0.33615 3 ALA 4 ALA 6 -1.49937 4 ALA 4 ALA 7 -0.59570 5 ALA 5 ALA 7 -1.07770 6 ALA 5 ALA 8 -0.54722 7 ALA 6 ALA 8 -1.16076 8 ALA 6 ALA 9 -0.53511 9 ALA 7 ALA 9 -0.99506 10 ALA 8 ALA 10 -0.62722 11 ALA 15 ALA 17 -0.59095 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.7875329152620 VDW energy between peptide-group centers: -18.5053201000816 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.24677 2 ALA 3 ALA 6 -0.45070 3 ALA 4 ALA 6 -1.11246 4 ALA 4 ALA 7 -0.63637 5 ALA 5 ALA 7 -1.64380 6 ALA 5 ALA 8 -0.87097 7 ALA 6 ALA 8 -1.34654 8 ALA 6 ALA 9 -0.73678 9 ALA 7 ALA 9 -1.36936 10 ALA 14 ALA 16 -0.82733 11 ALA 15 ALA 17 -0.69903 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.24677 2 ALA 3 ALA 6 -0.45070 3 ALA 4 ALA 6 -1.11246 4 ALA 4 ALA 7 -0.63637 5 ALA 5 ALA 7 -1.64380 6 ALA 5 ALA 8 -0.87097 7 ALA 6 ALA 8 -1.34654 8 ALA 6 ALA 9 -0.73678 9 ALA 7 ALA 9 -1.36936 10 ALA 14 ALA 16 -0.82733 11 ALA 15 ALA 17 -0.69903 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 13 ALA 15 15 ALA 14 ALA 16 16 ALA 14 ALA 17 17 ALA 15 ALA 17 18 ALA 15 ALA 18 19 ALA 16 ALA 18 20 ALA 16 ALA 19 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 18 ALA 21 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.5364321813860 VDW energy between peptide-group centers: -12.9031094773587 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.27079 2 ALA 3 ALA 6 -0.58032 3 ALA 4 ALA 6 -1.59250 4 ALA 4 ALA 7 -0.51977 5 ALA 5 ALA 7 -1.15410 6 ALA 5 ALA 8 -0.53301 7 ALA 6 ALA 8 -1.44154 8 ALA 6 ALA 9 -0.47734 9 ALA 7 ALA 9 -0.89330 10 ALA 8 ALA 10 -0.58082 11 ALA 15 ALA 17 -2.15806 12 ALA 15 ALA 18 -0.87873 13 ALA 16 ALA 18 -1.86223 14 ALA 18 ALA 20 -1.40580 15 ALA 19 ALA 21 -0.64978 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.27079 2 ALA 3 ALA 6 -0.58032 3 ALA 4 ALA 6 -1.59250 4 ALA 4 ALA 7 -0.51977 5 ALA 5 ALA 7 -1.15410 6 ALA 5 ALA 8 -0.53301 7 ALA 6 ALA 8 -1.44154 8 ALA 6 ALA 9 -0.47734 9 ALA 7 ALA 9 -0.89330 10 ALA 8 ALA 10 -0.58082 11 ALA 15 ALA 17 -2.15806 12 ALA 15 ALA 18 -0.87873 13 ALA 16 ALA 18 -1.86223 14 ALA 18 ALA 20 -1.40580 15 ALA 19 ALA 21 -0.64978 Helix 1 3 10 UNRES seq: helix 4 11 Velocities reset to random values, time 2636.37 Momenta zeroed out, time 2636.37 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 18 ALA 21 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.9845435324217 VDW energy between peptide-group centers: -19.0289604093349 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.26507 2 ALA 3 ALA 6 -0.51274 3 ALA 4 ALA 6 -1.03590 4 ALA 4 ALA 7 -0.62413 5 ALA 5 ALA 7 -1.47282 6 ALA 5 ALA 8 -0.74566 7 ALA 6 ALA 8 -1.26618 8 ALA 6 ALA 9 -0.67350 9 ALA 7 ALA 9 -1.49253 10 ALA 16 ALA 18 -1.05093 11 ALA 18 ALA 20 -0.75284 12 ALA 18 ALA 21 -0.44693 13 ALA 19 ALA 21 -1.75992 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.26507 2 ALA 3 ALA 6 -0.51274 3 ALA 4 ALA 6 -1.03590 4 ALA 4 ALA 7 -0.62413 5 ALA 5 ALA 7 -1.47282 6 ALA 5 ALA 8 -0.74566 7 ALA 6 ALA 8 -1.26618 8 ALA 6 ALA 9 -0.67350 9 ALA 7 ALA 9 -1.49253 10 ALA 16 ALA 18 -1.05093 11 ALA 18 ALA 20 -0.75284 12 ALA 18 ALA 21 -0.44693 13 ALA 19 ALA 21 -1.75992 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 18 ALA 21 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.5441126267460 VDW energy between peptide-group centers: -20.4576143844302 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.54830 2 ALA 3 ALA 5 -1.08951 3 ALA 3 ALA 6 -0.62999 4 ALA 4 ALA 6 -1.35785 5 ALA 5 ALA 7 -0.52800 6 ALA 6 ALA 8 -1.10647 7 ALA 6 ALA 9 -0.58354 8 ALA 7 ALA 9 -1.24751 9 ALA 8 ALA 10 -0.61097 10 ALA 14 ALA 16 -0.85167 11 ALA 15 ALA 18 -0.44935 12 ALA 16 ALA 18 -1.09121 13 ALA 19 ALA 21 -1.78255 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.54830 2 ALA 3 ALA 5 -1.08951 3 ALA 3 ALA 6 -0.62999 4 ALA 4 ALA 6 -1.35785 5 ALA 5 ALA 7 -0.52800 6 ALA 6 ALA 8 -1.10647 7 ALA 6 ALA 9 -0.58354 8 ALA 7 ALA 9 -1.24751 9 ALA 8 ALA 10 -0.61097 10 ALA 14 ALA 16 -0.85167 11 ALA 15 ALA 18 -0.44935 12 ALA 16 ALA 18 -1.09121 13 ALA 19 ALA 21 -1.78255 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 14 ALA 16 16 ALA 15 ALA 17 17 ALA 15 ALA 18 18 ALA 16 ALA 18 19 ALA 17 ALA 19 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.2555379793552 VDW energy between peptide-group centers: -15.8160039651783 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.55670 2 ALA 3 ALA 5 -1.53128 3 ALA 3 ALA 6 -0.59419 4 ALA 4 ALA 6 -1.34047 5 ALA 5 ALA 7 -1.31770 6 ALA 5 ALA 8 -0.38904 7 ALA 6 ALA 8 -1.67004 8 ALA 6 ALA 9 -0.76495 9 ALA 7 ALA 9 -1.67801 10 ALA 8 ALA 10 -0.55162 11 ALA 15 ALA 18 -0.32854 12 ALA 16 ALA 18 -0.73355 13 ALA 19 ALA 21 -0.99216 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.55670 2 ALA 3 ALA 5 -1.53128 3 ALA 3 ALA 6 -0.59419 4 ALA 4 ALA 6 -1.34047 5 ALA 5 ALA 7 -1.31770 6 ALA 5 ALA 8 -0.38904 7 ALA 6 ALA 8 -1.67004 8 ALA 6 ALA 9 -0.76495 9 ALA 7 ALA 9 -1.67801 10 ALA 8 ALA 10 -0.55162 11 ALA 15 ALA 18 -0.32854 12 ALA 16 ALA 18 -0.73355 13 ALA 19 ALA 21 -0.99216 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.3923902734819 VDW energy between peptide-group centers: -21.3583359283418 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.99893 2 ALA 4 ALA 6 -0.90663 3 ALA 5 ALA 7 -0.83079 4 ALA 5 ALA 8 -0.38188 5 ALA 6 ALA 8 -1.31837 6 ALA 6 ALA 9 -0.49267 7 ALA 7 ALA 9 -0.99946 8 ALA 8 ALA 10 -0.54445 9 ALA 19 ALA 21 -0.75018 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.99893 2 ALA 4 ALA 6 -0.90663 3 ALA 5 ALA 7 -0.83079 4 ALA 5 ALA 8 -0.38188 5 ALA 6 ALA 8 -1.31837 6 ALA 6 ALA 9 -0.49267 7 ALA 7 ALA 9 -0.99946 8 ALA 8 ALA 10 -0.54445 9 ALA 19 ALA 21 -0.75018 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.9211692927320 VDW energy between peptide-group centers: -20.3461398402083 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.69890 2 ALA 3 ALA 5 -1.47699 3 ALA 3 ALA 6 -0.68874 4 ALA 4 ALA 6 -1.26116 5 ALA 4 ALA 7 -0.65022 6 ALA 5 ALA 7 -1.34708 7 ALA 5 ALA 8 -1.00777 8 ALA 6 ALA 8 -1.57785 9 ALA 6 ALA 9 -0.62979 10 ALA 7 ALA 9 -1.00142 11 ALA 14 ALA 16 -0.61519 12 ALA 15 ALA 17 -0.64340 13 ALA 15 ALA 18 -0.34612 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.69890 2 ALA 3 ALA 5 -1.47699 3 ALA 3 ALA 6 -0.68874 4 ALA 4 ALA 6 -1.26116 5 ALA 4 ALA 7 -0.65022 6 ALA 5 ALA 7 -1.34708 7 ALA 5 ALA 8 -1.00777 8 ALA 6 ALA 8 -1.57785 9 ALA 6 ALA 9 -0.62979 10 ALA 7 ALA 9 -1.00142 11 ALA 14 ALA 16 -0.61519 12 ALA 15 ALA 17 -0.64340 13 ALA 15 ALA 18 -0.34612 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 17 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 10 D 12 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.1847787512201 VDW energy between peptide-group centers: -21.3437768756701 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.82962 2 ALA 3 ALA 5 -0.96562 3 ALA 3 ALA 6 -0.61640 4 ALA 4 ALA 6 -1.50417 5 ALA 4 ALA 7 -0.80436 6 ALA 5 ALA 7 -1.20089 7 ALA 5 ALA 8 -0.55469 8 ALA 6 ALA 8 -1.23491 9 ALA 6 ALA 9 -0.31177 10 ALA 7 ALA 9 -0.65440 11 ALA 15 ALA 17 -0.61345 12 ALA 15 ALA 18 -0.59952 13 ALA 16 ALA 18 -0.76530 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.82962 2 ALA 3 ALA 5 -0.96562 3 ALA 3 ALA 6 -0.61640 4 ALA 4 ALA 6 -1.50417 5 ALA 4 ALA 7 -0.80436 6 ALA 5 ALA 7 -1.20089 7 ALA 5 ALA 8 -0.55469 8 ALA 6 ALA 8 -1.23491 9 ALA 6 ALA 9 -0.31177 10 ALA 7 ALA 9 -0.65440 11 ALA 15 ALA 17 -0.61345 12 ALA 15 ALA 18 -0.59952 13 ALA 16 ALA 18 -0.76530 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.6869767455763 VDW energy between peptide-group centers: -18.6769564903456 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.31656 2 ALA 2 ALA 5 -0.67905 3 ALA 3 ALA 5 -1.39772 4 ALA 3 ALA 6 -0.56309 5 ALA 4 ALA 6 -1.22412 6 ALA 4 ALA 7 -0.54427 7 ALA 5 ALA 7 -1.44381 8 ALA 5 ALA 8 -0.45751 9 ALA 6 ALA 8 -0.97180 10 ALA 6 ALA 9 -0.36741 11 ALA 7 ALA 9 -1.17228 12 ALA 8 ALA 10 -0.55341 13 ALA 14 ALA 16 -0.74297 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.31656 2 ALA 2 ALA 5 -0.67905 3 ALA 3 ALA 5 -1.39772 4 ALA 3 ALA 6 -0.56309 5 ALA 4 ALA 6 -1.22412 6 ALA 4 ALA 7 -0.54427 7 ALA 5 ALA 7 -1.44381 8 ALA 5 ALA 8 -0.45751 9 ALA 6 ALA 8 -0.97180 10 ALA 6 ALA 9 -0.36741 11 ALA 7 ALA 9 -1.17228 12 ALA 8 ALA 10 -0.55341 13 ALA 14 ALA 16 -0.74297 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 15 ALA 17 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.9146779948432 VDW energy between peptide-group centers: -18.5884657813621 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.65405 2 ALA 3 ALA 5 -1.51730 3 ALA 3 ALA 6 -0.67745 4 ALA 4 ALA 6 -1.32639 5 ALA 4 ALA 7 -0.56939 6 ALA 5 ALA 7 -1.29784 7 ALA 5 ALA 8 -0.75960 8 ALA 6 ALA 8 -1.36955 9 ALA 6 ALA 9 -0.49493 10 ALA 7 ALA 9 -0.91673 11 ALA 8 ALA 10 -0.84148 12 ALA 14 ALA 16 -0.75986 13 ALA 15 ALA 17 -0.69107 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.65405 2 ALA 3 ALA 5 -1.51730 3 ALA 3 ALA 6 -0.67745 4 ALA 4 ALA 6 -1.32639 5 ALA 4 ALA 7 -0.56939 6 ALA 5 ALA 7 -1.29784 7 ALA 5 ALA 8 -0.75960 8 ALA 6 ALA 8 -1.36955 9 ALA 6 ALA 9 -0.49493 10 ALA 7 ALA 9 -0.91673 11 ALA 8 ALA 10 -0.84148 12 ALA 14 ALA 16 -0.75986 13 ALA 15 ALA 17 -0.69107 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.7368248556786 VDW energy between peptide-group centers: -16.9188708899030 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -2.03681 2 ALA 3 ALA 6 -0.79844 3 ALA 4 ALA 6 -1.01590 4 ALA 4 ALA 7 -0.68873 5 ALA 5 ALA 7 -1.50542 6 ALA 5 ALA 8 -0.59676 7 ALA 6 ALA 8 -0.86993 8 ALA 6 ALA 9 -0.54427 9 ALA 7 ALA 9 -1.53383 10 ALA 8 ALA 10 -0.51507 11 ALA 14 ALA 16 -0.87426 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -2.03681 2 ALA 3 ALA 6 -0.79844 3 ALA 4 ALA 6 -1.01590 4 ALA 4 ALA 7 -0.68873 5 ALA 5 ALA 7 -1.50542 6 ALA 5 ALA 8 -0.59676 7 ALA 6 ALA 8 -0.86993 8 ALA 6 ALA 9 -0.54427 9 ALA 7 ALA 9 -1.53383 10 ALA 8 ALA 10 -0.51507 11 ALA 14 ALA 16 -0.87426 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.4065299071656 VDW energy between peptide-group centers: -18.4955505582152 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.53614 2 ALA 3 ALA 5 -1.03697 3 ALA 3 ALA 6 -0.58761 4 ALA 4 ALA 6 -1.39468 5 ALA 4 ALA 7 -0.59337 6 ALA 5 ALA 7 -1.19564 7 ALA 5 ALA 8 -0.51826 8 ALA 6 ALA 8 -1.44278 9 ALA 6 ALA 9 -0.83101 10 ALA 7 ALA 9 -1.64551 11 ALA 7 ALA 10 -0.30237 12 ALA 8 ALA 10 -0.72269 13 ALA 14 ALA 16 -1.01114 14 ALA 15 ALA 17 -0.72113 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.53614 2 ALA 3 ALA 5 -1.03697 3 ALA 3 ALA 6 -0.58761 4 ALA 4 ALA 6 -1.39468 5 ALA 4 ALA 7 -0.59337 6 ALA 5 ALA 7 -1.19564 7 ALA 5 ALA 8 -0.51826 8 ALA 6 ALA 8 -1.44278 9 ALA 6 ALA 9 -0.83101 10 ALA 7 ALA 9 -1.64551 11 ALA 7 ALA 10 -0.30237 12 ALA 8 ALA 10 -0.72269 13 ALA 14 ALA 16 -1.01114 14 ALA 15 ALA 17 -0.72113 Helix 1 3 11 UNRES seq: helix 4 12 Velocities reset to random values, time 2730.49 Momenta zeroed out, time 2730.49 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 6 ALA 10 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.7679839121567 VDW energy between peptide-group centers: -19.7268264690190 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.68310 2 ALA 3 ALA 5 -0.93842 3 ALA 4 ALA 6 -1.15033 4 ALA 4 ALA 7 -0.46060 5 ALA 5 ALA 7 -1.32891 6 ALA 5 ALA 8 -0.47483 7 ALA 6 ALA 8 -1.08227 8 ALA 6 ALA 9 -0.58990 9 ALA 7 ALA 9 -1.58155 10 ALA 7 ALA 10 -0.61123 11 ALA 8 ALA 10 -1.06773 12 ALA 14 ALA 16 -1.13243 13 ALA 15 ALA 17 -0.87439 14 ALA 16 ALA 18 -0.62130 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.68310 2 ALA 3 ALA 5 -0.93842 3 ALA 4 ALA 6 -1.15033 4 ALA 4 ALA 7 -0.46060 5 ALA 5 ALA 7 -1.32891 6 ALA 5 ALA 8 -0.47483 7 ALA 6 ALA 8 -1.08227 8 ALA 6 ALA 9 -0.58990 9 ALA 7 ALA 9 -1.58155 10 ALA 7 ALA 10 -0.61123 11 ALA 8 ALA 10 -1.06773 12 ALA 14 ALA 16 -1.13243 13 ALA 15 ALA 17 -0.87439 14 ALA 16 ALA 18 -0.62130 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 16 ALA 18 20 ALA 17 ALA 19 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.2151694412539 VDW energy between peptide-group centers: -19.8654209685769 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.35797 2 ALA 3 ALA 6 -0.59317 3 ALA 4 ALA 6 -1.16985 4 ALA 4 ALA 7 -0.46945 5 ALA 5 ALA 7 -1.24909 6 ALA 5 ALA 8 -0.43623 7 ALA 6 ALA 8 -1.07652 8 ALA 6 ALA 9 -0.42511 9 ALA 7 ALA 9 -1.26905 10 ALA 7 ALA 10 -0.58053 11 ALA 8 ALA 10 -1.24383 12 ALA 15 ALA 17 -0.52852 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.35797 2 ALA 3 ALA 6 -0.59317 3 ALA 4 ALA 6 -1.16985 4 ALA 4 ALA 7 -0.46945 5 ALA 5 ALA 7 -1.24909 6 ALA 5 ALA 8 -0.43623 7 ALA 6 ALA 8 -1.07652 8 ALA 6 ALA 9 -0.42511 9 ALA 7 ALA 9 -1.26905 10 ALA 7 ALA 10 -0.58053 11 ALA 8 ALA 10 -1.24383 12 ALA 15 ALA 17 -0.52852 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.3796452352311 VDW energy between peptide-group centers: -17.6238067593382 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.51431 2 ALA 3 ALA 6 -0.74263 3 ALA 4 ALA 6 -1.35630 4 ALA 4 ALA 7 -0.81089 5 ALA 5 ALA 7 -1.59403 6 ALA 5 ALA 8 -0.55650 7 ALA 6 ALA 8 -1.17669 8 ALA 6 ALA 9 -0.39158 9 ALA 7 ALA 9 -1.19048 10 ALA 8 ALA 10 -0.52620 11 ALA 14 ALA 16 -0.80657 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.51431 2 ALA 3 ALA 6 -0.74263 3 ALA 4 ALA 6 -1.35630 4 ALA 4 ALA 7 -0.81089 5 ALA 5 ALA 7 -1.59403 6 ALA 5 ALA 8 -0.55650 7 ALA 6 ALA 8 -1.17669 8 ALA 6 ALA 9 -0.39158 9 ALA 7 ALA 9 -1.19048 10 ALA 8 ALA 10 -0.52620 11 ALA 14 ALA 16 -0.80657 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0761638102459 VDW energy between peptide-group centers: -19.2186125262547 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.00121 2 ALA 3 ALA 6 -0.38399 3 ALA 4 ALA 6 -1.13859 4 ALA 4 ALA 7 -0.50511 5 ALA 5 ALA 7 -1.20497 6 ALA 5 ALA 8 -0.66087 7 ALA 6 ALA 8 -1.35309 8 ALA 6 ALA 9 -0.65740 9 ALA 7 ALA 9 -1.33412 10 ALA 8 ALA 10 -0.54092 11 ALA 14 ALA 16 -0.80438 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.00121 2 ALA 3 ALA 6 -0.38399 3 ALA 4 ALA 6 -1.13859 4 ALA 4 ALA 7 -0.50511 5 ALA 5 ALA 7 -1.20497 6 ALA 5 ALA 8 -0.66087 7 ALA 6 ALA 8 -1.35309 8 ALA 6 ALA 9 -0.65740 9 ALA 7 ALA 9 -1.33412 10 ALA 8 ALA 10 -0.54092 11 ALA 14 ALA 16 -0.80438 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 14 ALA 16 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.9056321437773 VDW energy between peptide-group centers: -14.6330090365676 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.16184 2 ALA 4 ALA 6 -1.02083 3 ALA 4 ALA 7 -0.53895 4 ALA 5 ALA 7 -1.85292 5 ALA 5 ALA 8 -0.81538 6 ALA 6 ALA 8 -1.35228 7 ALA 6 ALA 9 -0.49305 8 ALA 7 ALA 9 -1.36061 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.16184 2 ALA 4 ALA 6 -1.02083 3 ALA 4 ALA 7 -0.53895 4 ALA 5 ALA 7 -1.85292 5 ALA 5 ALA 8 -0.81538 6 ALA 6 ALA 8 -1.35228 7 ALA 6 ALA 9 -0.49305 8 ALA 7 ALA 9 -1.36061 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 8 D 12 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 10 D 12 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 18 ALA 21 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.2165178938782 VDW energy between peptide-group centers: -19.0373888612934 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.05600 2 ALA 3 ALA 6 -0.34367 3 ALA 4 ALA 6 -1.10101 4 ALA 4 ALA 7 -0.34198 5 ALA 5 ALA 7 -1.17492 6 ALA 5 ALA 8 -0.42259 7 ALA 6 ALA 8 -1.12993 8 ALA 7 ALA 9 -0.93947 9 ALA 8 ALA 10 -0.82038 10 ALA 14 ALA 16 -0.60233 11 ALA 17 ALA 19 -0.77663 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.05600 2 ALA 3 ALA 6 -0.34367 3 ALA 4 ALA 6 -1.10101 4 ALA 4 ALA 7 -0.34198 5 ALA 5 ALA 7 -1.17492 6 ALA 5 ALA 8 -0.42259 7 ALA 6 ALA 8 -1.12993 8 ALA 7 ALA 9 -0.93947 9 ALA 8 ALA 10 -0.82038 10 ALA 14 ALA 16 -0.60233 11 ALA 17 ALA 19 -0.77663 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 18 ALA 21 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.0497992754405 VDW energy between peptide-group centers: -19.5503757206112 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.29622 2 ALA 3 ALA 6 -0.97010 3 ALA 4 ALA 6 -1.54705 4 ALA 4 ALA 7 -0.75781 5 ALA 5 ALA 7 -1.18912 6 ALA 5 ALA 8 -0.61529 7 ALA 6 ALA 8 -1.37734 8 ALA 6 ALA 9 -0.43369 9 ALA 7 ALA 9 -0.98145 10 ALA 8 ALA 10 -0.77156 11 ALA 14 ALA 16 -0.86765 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.29622 2 ALA 3 ALA 6 -0.97010 3 ALA 4 ALA 6 -1.54705 4 ALA 4 ALA 7 -0.75781 5 ALA 5 ALA 7 -1.18912 6 ALA 5 ALA 8 -0.61529 7 ALA 6 ALA 8 -1.37734 8 ALA 6 ALA 9 -0.43369 9 ALA 7 ALA 9 -0.98145 10 ALA 8 ALA 10 -0.77156 11 ALA 14 ALA 16 -0.86765 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 18 ALA 21 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.2110498704361 VDW energy between peptide-group centers: -20.3983114890582 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.92171 2 ALA 3 ALA 6 -0.39615 3 ALA 4 ALA 6 -1.09294 4 ALA 4 ALA 7 -0.55447 5 ALA 5 ALA 7 -1.26886 6 ALA 5 ALA 8 -0.55928 7 ALA 6 ALA 8 -1.09732 8 ALA 6 ALA 9 -0.72929 9 ALA 7 ALA 9 -1.44885 10 ALA 8 ALA 10 -0.50451 11 ALA 14 ALA 16 -0.66931 12 ALA 18 ALA 20 -0.69731 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.92171 2 ALA 3 ALA 6 -0.39615 3 ALA 4 ALA 6 -1.09294 4 ALA 4 ALA 7 -0.55447 5 ALA 5 ALA 7 -1.26886 6 ALA 5 ALA 8 -0.55928 7 ALA 6 ALA 8 -1.09732 8 ALA 6 ALA 9 -0.72929 9 ALA 7 ALA 9 -1.44885 10 ALA 8 ALA 10 -0.50451 11 ALA 14 ALA 16 -0.66931 12 ALA 18 ALA 20 -0.69731 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 6 ALA 10 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 18 ALA 21 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7000218837681 VDW energy between peptide-group centers: -19.4024422560709 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.60218 2 ALA 4 ALA 6 -0.90075 3 ALA 4 ALA 7 -0.40413 4 ALA 5 ALA 7 -1.35923 5 ALA 5 ALA 8 -0.50388 6 ALA 6 ALA 8 -1.27865 7 ALA 6 ALA 9 -0.82409 8 ALA 7 ALA 9 -1.51948 9 ALA 7 ALA 10 -0.37090 10 ALA 8 ALA 10 -0.66050 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.60218 2 ALA 4 ALA 6 -0.90075 3 ALA 4 ALA 7 -0.40413 4 ALA 5 ALA 7 -1.35923 5 ALA 5 ALA 8 -0.50388 6 ALA 6 ALA 8 -1.27865 7 ALA 6 ALA 9 -0.82409 8 ALA 7 ALA 9 -1.51948 9 ALA 7 ALA 10 -0.37090 10 ALA 8 ALA 10 -0.66050 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 9 ALA 11 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 16 ALA 18 18 ALA 17 ALA 19 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.8140336942600 VDW energy between peptide-group centers: -17.5078840782459 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.74834 2 ALA 4 ALA 6 -1.25614 3 ALA 4 ALA 7 -0.47935 4 ALA 5 ALA 7 -1.19839 5 ALA 5 ALA 8 -0.59187 6 ALA 6 ALA 8 -1.48176 7 ALA 7 ALA 9 -0.60605 8 ALA 8 ALA 10 -1.22556 9 ALA 17 ALA 19 -0.54030 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.74834 2 ALA 4 ALA 6 -1.25614 3 ALA 4 ALA 7 -0.47935 4 ALA 5 ALA 7 -1.19839 5 ALA 5 ALA 8 -0.59187 6 ALA 6 ALA 8 -1.48176 7 ALA 7 ALA 9 -0.60605 8 ALA 8 ALA 10 -1.22556 9 ALA 17 ALA 19 -0.54030 UNRES seq: Velocities reset to random values, time 2825.57 Momenta zeroed out, time 2825.57 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 4 ALA 16 8 ALA 4 ALA 17 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 ALA 14 ALA 16 17 ALA 16 ALA 18 18 ALA 17 ALA 19 19 ALA 17 ALA 20 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.0990393207500 VDW energy between peptide-group centers: -20.1149070619588 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.96088 2 ALA 3 ALA 6 -0.35736 3 ALA 4 ALA 6 -1.18709 4 ALA 4 ALA 7 -0.60653 5 ALA 5 ALA 7 -1.23845 6 ALA 5 ALA 8 -0.52997 7 ALA 6 ALA 8 -1.07575 8 ALA 18 ALA 20 -0.91736 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.96088 2 ALA 3 ALA 6 -0.35736 3 ALA 4 ALA 6 -1.18709 4 ALA 4 ALA 7 -0.60653 5 ALA 5 ALA 7 -1.23845 6 ALA 5 ALA 8 -0.52997 7 ALA 6 ALA 8 -1.07575 8 ALA 18 ALA 20 -0.91736 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 7 ALA 9 10 ALA 8 ALA 10 11 ALA 9 ALA 11 12 ALA 11 ALA 13 13 D 12 ALA 14 14 ALA 14 ALA 16 15 ALA 17 ALA 19 16 ALA 17 ALA 20 17 ALA 17 ALA 21 18 ALA 18 ALA 20 19 ALA 18 ALA 21 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -8.43752790525719 VDW energy between peptide-group centers: -17.1914258943001 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.72562 2 ALA 4 ALA 6 -1.20492 3 ALA 4 ALA 7 -0.31889 4 ALA 5 ALA 7 -0.82980 5 ALA 5 ALA 8 -0.34324 6 ALA 6 ALA 8 -1.19858 7 ALA 18 ALA 20 -0.78346 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.72562 2 ALA 4 ALA 6 -1.20492 3 ALA 4 ALA 7 -0.31889 4 ALA 5 ALA 7 -0.82980 5 ALA 5 ALA 8 -0.34324 6 ALA 6 ALA 8 -1.19858 7 ALA 18 ALA 20 -0.78346 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 7 ALA 9 10 ALA 8 ALA 10 11 ALA 9 ALA 11 12 ALA 9 D 12 13 ALA 10 D 12 14 ALA 11 ALA 13 15 ALA 14 ALA 16 16 ALA 15 ALA 17 17 ALA 16 ALA 18 18 ALA 17 ALA 19 19 ALA 17 ALA 20 20 ALA 17 ALA 21 21 ALA 18 ALA 20 22 ALA 18 ALA 21 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.5517306108006 VDW energy between peptide-group centers: -17.8198214394642 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.80721 2 ALA 4 ALA 6 -1.08257 3 ALA 4 ALA 7 -0.36188 4 ALA 5 ALA 7 -1.13003 5 ALA 5 ALA 8 -0.38677 6 ALA 6 ALA 8 -1.09938 7 ALA 8 ALA 10 -0.63470 8 ALA 17 ALA 19 -0.81611 9 ALA 17 ALA 20 -0.31874 10 ALA 18 ALA 20 -1.48960 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.80721 2 ALA 4 ALA 6 -1.08257 3 ALA 4 ALA 7 -0.36188 4 ALA 5 ALA 7 -1.13003 5 ALA 5 ALA 8 -0.38677 6 ALA 6 ALA 8 -1.09938 7 ALA 8 ALA 10 -0.63470 8 ALA 17 ALA 19 -0.81611 9 ALA 17 ALA 20 -0.31874 10 ALA 18 ALA 20 -1.48960 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 13 14 ALA 9 ALA 11 15 ALA 9 D 12 16 ALA 10 D 12 17 ALA 15 ALA 17 18 ALA 16 ALA 18 19 ALA 16 ALA 19 20 ALA 17 ALA 19 21 ALA 17 ALA 20 22 ALA 17 ALA 21 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.1508447044258 VDW energy between peptide-group centers: -20.4287260297292 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.91110 2 ALA 4 ALA 6 -0.89564 3 ALA 4 ALA 7 -0.47227 4 ALA 5 ALA 7 -1.45331 5 ALA 5 ALA 8 -0.41619 6 ALA 6 ALA 8 -0.86021 7 ALA 7 ALA 9 -0.84408 8 ALA 8 ALA 10 -0.71897 9 ALA 16 ALA 18 -0.61394 10 ALA 17 ALA 19 -0.81824 11 ALA 18 ALA 20 -0.56947 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.91110 2 ALA 4 ALA 6 -0.89564 3 ALA 4 ALA 7 -0.47227 4 ALA 5 ALA 7 -1.45331 5 ALA 5 ALA 8 -0.41619 6 ALA 6 ALA 8 -0.86021 7 ALA 7 ALA 9 -0.84408 8 ALA 8 ALA 10 -0.71897 9 ALA 16 ALA 18 -0.61394 10 ALA 17 ALA 19 -0.81824 11 ALA 18 ALA 20 -0.56947 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 13 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 10 D 12 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 16 ALA 19 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 17 ALA 21 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.9433416105954 VDW energy between peptide-group centers: -22.0099400932045 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.86788 2 ALA 4 ALA 6 -1.18919 3 ALA 4 ALA 7 -0.55542 4 ALA 5 ALA 7 -1.13258 5 ALA 5 ALA 8 -0.39826 6 ALA 6 ALA 8 -0.97099 7 ALA 6 ALA 9 -0.41552 8 ALA 7 ALA 9 -1.59242 9 ALA 8 ALA 10 -0.79601 10 ALA 8 ALA 13 -0.30721 11 ALA 15 ALA 18 -0.32601 12 ALA 16 ALA 18 -0.73488 13 ALA 17 ALA 19 -0.95913 14 ALA 17 ALA 20 -0.33460 15 ALA 18 ALA 20 -0.75376 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.86788 2 ALA 4 ALA 6 -1.18919 3 ALA 4 ALA 7 -0.55542 4 ALA 5 ALA 7 -1.13258 5 ALA 5 ALA 8 -0.39826 6 ALA 6 ALA 8 -0.97099 7 ALA 6 ALA 9 -0.41552 8 ALA 7 ALA 9 -1.59242 9 ALA 8 ALA 10 -0.79601 10 ALA 8 ALA 13 -0.30721 11 ALA 15 ALA 18 -0.32601 12 ALA 16 ALA 18 -0.73488 13 ALA 17 ALA 19 -0.95913 14 ALA 17 ALA 20 -0.33460 15 ALA 18 ALA 20 -0.75376 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 D 12 19 ALA 8 ALA 13 20 ALA 9 ALA 11 21 ALA 9 D 12 22 ALA 10 D 12 23 ALA 13 ALA 15 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 17 ALA 21 32 ALA 18 ALA 20 33 ALA 18 ALA 21 34 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.6159797617696 VDW energy between peptide-group centers: -24.1723622981903 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.95716 2 ALA 3 ALA 6 -0.49478 3 ALA 4 ALA 6 -1.22902 4 ALA 4 ALA 7 -0.57109 5 ALA 5 ALA 7 -1.07835 6 ALA 5 ALA 8 -0.69843 7 ALA 6 ALA 8 -1.52337 8 ALA 6 ALA 9 -0.85532 9 ALA 7 ALA 9 -1.22023 10 ALA 7 ALA 10 -0.54861 11 ALA 8 ALA 10 -1.05593 12 ALA 16 ALA 18 -0.93104 13 ALA 17 ALA 19 -0.83565 14 ALA 17 ALA 20 -0.61662 15 ALA 17 ALA 21 -0.98450 16 ALA 18 ALA 20 -1.39523 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.95716 2 ALA 3 ALA 6 -0.49478 3 ALA 4 ALA 6 -1.22902 4 ALA 4 ALA 7 -0.57109 5 ALA 5 ALA 7 -1.07835 6 ALA 5 ALA 8 -0.69843 7 ALA 6 ALA 8 -1.52337 8 ALA 6 ALA 9 -0.85532 9 ALA 7 ALA 9 -1.22023 10 ALA 7 ALA 10 -0.54861 11 ALA 8 ALA 10 -1.05593 12 ALA 16 ALA 18 -0.93104 13 ALA 17 ALA 21 -0.98450 14 ALA 18 ALA 20 -1.39523 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 7 ALA 11 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 D 12 20 ALA 8 ALA 13 21 ALA 9 ALA 11 22 ALA 9 D 12 23 ALA 10 D 12 24 ALA 11 ALA 13 25 D 12 ALA 14 26 ALA 14 ALA 19 27 ALA 15 ALA 17 28 ALA 15 ALA 18 29 ALA 15 ALA 19 30 ALA 16 ALA 18 31 ALA 16 ALA 19 32 ALA 17 ALA 19 33 ALA 17 ALA 20 34 ALA 17 ALA 21 35 ALA 18 ALA 20 36 ALA 18 ALA 21 37 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.3193859837604 VDW energy between peptide-group centers: -21.1808601260068 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.38402 2 ALA 3 ALA 6 -0.87887 3 ALA 4 ALA 6 -1.31007 4 ALA 4 ALA 7 -0.68320 5 ALA 5 ALA 7 -1.25929 6 ALA 5 ALA 8 -0.66100 7 ALA 6 ALA 8 -1.41256 8 ALA 6 ALA 9 -0.75723 9 ALA 7 ALA 9 -1.47702 10 ALA 7 ALA 10 -0.54973 11 ALA 8 ALA 10 -1.09923 12 ALA 16 ALA 18 -0.71500 13 ALA 17 ALA 19 -0.88345 14 ALA 17 ALA 20 -0.42116 15 ALA 18 ALA 20 -1.20955 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.38402 2 ALA 3 ALA 6 -0.87887 3 ALA 4 ALA 6 -1.31007 4 ALA 4 ALA 7 -0.68320 5 ALA 5 ALA 7 -1.25929 6 ALA 5 ALA 8 -0.66100 7 ALA 6 ALA 8 -1.41256 8 ALA 6 ALA 9 -0.75723 9 ALA 7 ALA 9 -1.47702 10 ALA 7 ALA 10 -0.54973 11 ALA 8 ALA 10 -1.09923 12 ALA 16 ALA 18 -0.71500 13 ALA 17 ALA 19 -0.88345 14 ALA 17 ALA 20 -0.42116 15 ALA 18 ALA 20 -1.20955 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 7 ALA 11 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 8 D 12 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 10 D 12 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 14 ALA 19 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.8731127604401 VDW energy between peptide-group centers: -20.5036941170755 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.93111 2 ALA 3 ALA 6 -0.41609 3 ALA 4 ALA 6 -1.32560 4 ALA 4 ALA 7 -0.46744 5 ALA 5 ALA 7 -0.98064 6 ALA 5 ALA 8 -0.37248 7 ALA 6 ALA 8 -1.14991 8 ALA 6 ALA 9 -0.48411 9 ALA 7 ALA 9 -1.20351 10 ALA 7 ALA 10 -0.37926 11 ALA 8 ALA 10 -0.95170 12 ALA 16 ALA 18 -0.86836 13 ALA 16 ALA 19 -0.44406 14 ALA 17 ALA 19 -1.56580 15 ALA 17 ALA 20 -0.51600 16 ALA 18 ALA 20 -0.98400 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.93111 2 ALA 3 ALA 6 -0.41609 3 ALA 4 ALA 6 -1.32560 4 ALA 4 ALA 7 -0.46744 5 ALA 5 ALA 7 -0.98064 6 ALA 5 ALA 8 -0.37248 7 ALA 6 ALA 8 -1.14991 8 ALA 6 ALA 9 -0.48411 9 ALA 7 ALA 9 -1.20351 10 ALA 7 ALA 10 -0.37926 11 ALA 8 ALA 10 -0.95170 12 ALA 16 ALA 18 -0.86836 13 ALA 16 ALA 19 -0.44406 14 ALA 17 ALA 19 -1.56580 15 ALA 17 ALA 20 -0.51600 16 ALA 18 ALA 20 -0.98400 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.0094585300139 VDW energy between peptide-group centers: -20.2991905160174 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.05369 2 ALA 4 ALA 6 -1.19409 3 ALA 4 ALA 7 -0.60541 4 ALA 5 ALA 7 -1.35150 5 ALA 5 ALA 8 -0.58526 6 ALA 6 ALA 8 -1.10790 7 ALA 6 ALA 9 -0.54037 8 ALA 7 ALA 9 -1.33348 9 ALA 8 ALA 10 -0.63230 10 ALA 16 ALA 18 -0.70013 11 ALA 17 ALA 19 -0.78437 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.05369 2 ALA 4 ALA 6 -1.19409 3 ALA 4 ALA 7 -0.60541 4 ALA 5 ALA 7 -1.35150 5 ALA 5 ALA 8 -0.58526 6 ALA 6 ALA 8 -1.10790 7 ALA 6 ALA 9 -0.54037 8 ALA 7 ALA 9 -1.33348 9 ALA 8 ALA 10 -0.63230 10 ALA 16 ALA 18 -0.70013 11 ALA 17 ALA 19 -0.78437 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 14 ALA 16 19 ALA 14 ALA 19 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.0164327765252 VDW energy between peptide-group centers: -19.2139899410512 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.10044 2 ALA 3 ALA 6 -0.44453 3 ALA 4 ALA 6 -1.48970 4 ALA 4 ALA 7 -0.64701 5 ALA 5 ALA 7 -1.33521 6 ALA 5 ALA 8 -0.89207 7 ALA 6 ALA 8 -1.62382 8 ALA 6 ALA 9 -0.42278 9 ALA 7 ALA 9 -0.78203 10 ALA 8 ALA 10 -0.55362 11 ALA 16 ALA 18 -0.82438 12 ALA 17 ALA 19 -0.84054 13 ALA 18 ALA 20 -0.55194 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.10044 2 ALA 3 ALA 6 -0.44453 3 ALA 4 ALA 6 -1.48970 4 ALA 4 ALA 7 -0.64701 5 ALA 5 ALA 7 -1.33521 6 ALA 5 ALA 8 -0.89207 7 ALA 6 ALA 8 -1.62382 8 ALA 6 ALA 9 -0.42278 9 ALA 7 ALA 9 -0.78203 10 ALA 8 ALA 10 -0.55362 11 ALA 16 ALA 18 -0.82438 12 ALA 17 ALA 19 -0.84054 13 ALA 18 ALA 20 -0.55194 Helix 1 3 10 UNRES seq: helix 4 11 Velocities reset to random values, time 2918.35 Momenta zeroed out, time 2918.35 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 8 ALA 10 12 ALA 9 ALA 11 13 ALA 10 D 12 14 ALA 11 ALA 13 15 ALA 14 ALA 19 16 ALA 15 ALA 17 17 ALA 15 ALA 18 18 ALA 15 ALA 19 19 ALA 16 ALA 18 20 ALA 16 ALA 19 21 ALA 16 ALA 20 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 17 ALA 21 25 ALA 18 ALA 20 26 ALA 18 ALA 21 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.3566231016903 VDW energy between peptide-group centers: -21.2403894119801 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.19473 2 ALA 3 ALA 6 -0.51180 3 ALA 4 ALA 6 -1.27903 4 ALA 4 ALA 7 -0.49116 5 ALA 5 ALA 7 -1.22284 6 ALA 5 ALA 8 -0.47191 7 ALA 6 ALA 8 -1.25907 8 ALA 7 ALA 9 -0.83433 9 ALA 15 ALA 19 -0.36289 10 ALA 16 ALA 18 -1.23513 11 ALA 16 ALA 19 -0.49163 12 ALA 17 ALA 19 -1.30538 13 ALA 17 ALA 20 -0.72527 14 ALA 18 ALA 20 -1.27688 15 ALA 18 ALA 21 -0.36745 16 ALA 19 ALA 21 -0.84474 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.19473 2 ALA 3 ALA 6 -0.51180 3 ALA 4 ALA 6 -1.27903 4 ALA 4 ALA 7 -0.49116 5 ALA 5 ALA 7 -1.22284 6 ALA 5 ALA 8 -0.47191 7 ALA 6 ALA 8 -1.25907 8 ALA 7 ALA 9 -0.83433 9 ALA 15 ALA 19 -0.36289 10 ALA 16 ALA 18 -1.23513 11 ALA 16 ALA 19 -0.49163 12 ALA 17 ALA 19 -1.30538 13 ALA 17 ALA 20 -0.72527 14 ALA 18 ALA 20 -1.27688 15 ALA 18 ALA 21 -0.36745 16 ALA 19 ALA 21 -0.84474 Helix 1 3 9 Helix 2 16 22 UNRES seq: helix 4 10 helix 17 23 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 19 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 15 ALA 19 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 16 ALA 20 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 17 ALA 21 32 ALA 18 ALA 20 33 ALA 18 ALA 21 34 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.0330513106583 VDW energy between peptide-group centers: -22.5069008628397 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.34254 2 ALA 3 ALA 6 -0.53689 3 ALA 4 ALA 6 -1.00759 4 ALA 4 ALA 7 -0.58325 5 ALA 5 ALA 7 -1.38478 6 ALA 5 ALA 8 -0.92853 7 ALA 6 ALA 8 -1.44547 8 ALA 6 ALA 9 -0.38884 9 ALA 7 ALA 9 -0.85259 10 ALA 14 ALA 19 -0.30311 11 ALA 15 ALA 19 -0.43948 12 ALA 16 ALA 18 -0.94770 13 ALA 16 ALA 19 -0.73529 14 ALA 17 ALA 19 -1.43720 15 ALA 17 ALA 20 -0.59254 16 ALA 18 ALA 20 -1.07073 17 ALA 18 ALA 21 -0.50763 18 ALA 19 ALA 21 -1.36832 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.34254 2 ALA 3 ALA 6 -0.53689 3 ALA 4 ALA 6 -1.00759 4 ALA 4 ALA 7 -0.58325 5 ALA 5 ALA 7 -1.38478 6 ALA 5 ALA 8 -0.92853 7 ALA 6 ALA 8 -1.44547 8 ALA 6 ALA 9 -0.38884 9 ALA 7 ALA 9 -0.85259 10 ALA 15 ALA 19 -0.43948 11 ALA 16 ALA 18 -0.94770 12 ALA 16 ALA 19 -0.73529 13 ALA 17 ALA 19 -1.43720 14 ALA 17 ALA 20 -0.59254 15 ALA 18 ALA 20 -1.07073 16 ALA 18 ALA 21 -0.50763 17 ALA 19 ALA 21 -1.36832 Helix 1 3 9 Helix 2 16 22 UNRES seq: helix 4 10 helix 17 23 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 19 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 15 ALA 19 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.0583896584966 VDW energy between peptide-group centers: -21.4107637907057 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.18614 2 ALA 3 ALA 6 -0.45373 3 ALA 4 ALA 6 -1.34311 4 ALA 4 ALA 7 -0.61588 5 ALA 5 ALA 7 -1.41435 6 ALA 5 ALA 8 -0.71043 7 ALA 6 ALA 8 -1.33821 8 ALA 6 ALA 9 -0.75490 9 ALA 7 ALA 9 -1.50783 10 ALA 7 ALA 10 -0.33117 11 ALA 8 ALA 10 -0.80922 12 ALA 17 ALA 19 -0.90857 13 ALA 19 ALA 21 -1.04452 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.18614 2 ALA 3 ALA 6 -0.45373 3 ALA 4 ALA 6 -1.34311 4 ALA 4 ALA 7 -0.61588 5 ALA 5 ALA 7 -1.41435 6 ALA 5 ALA 8 -0.71043 7 ALA 6 ALA 8 -1.33821 8 ALA 6 ALA 9 -0.75490 9 ALA 7 ALA 9 -1.50783 10 ALA 7 ALA 10 -0.33117 11 ALA 8 ALA 10 -0.80922 12 ALA 17 ALA 19 -0.90857 13 ALA 19 ALA 21 -1.04452 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 6 ALA 10 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 8 D 12 16 ALA 8 ALA 13 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 19 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 15 ALA 19 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.3397451346875 VDW energy between peptide-group centers: -19.6640301311331 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.71533 2 ALA 4 ALA 6 -1.13867 3 ALA 4 ALA 7 -0.36283 4 ALA 5 ALA 7 -0.96901 5 ALA 5 ALA 8 -0.34366 6 ALA 6 ALA 8 -1.44654 7 ALA 6 ALA 9 -0.74356 8 ALA 7 ALA 9 -1.45984 9 ALA 7 ALA 10 -0.48333 10 ALA 8 ALA 10 -1.04836 11 ALA 16 ALA 18 -0.71635 12 ALA 17 ALA 19 -1.58586 13 ALA 17 ALA 20 -0.46523 14 ALA 18 ALA 20 -1.02967 15 ALA 18 ALA 21 -0.52904 16 ALA 19 ALA 21 -1.69576 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.71533 2 ALA 4 ALA 6 -1.13867 3 ALA 4 ALA 7 -0.36283 4 ALA 5 ALA 7 -0.96901 5 ALA 5 ALA 8 -0.34366 6 ALA 6 ALA 8 -1.44654 7 ALA 6 ALA 9 -0.74356 8 ALA 7 ALA 9 -1.45984 9 ALA 7 ALA 10 -0.48333 10 ALA 8 ALA 10 -1.04836 11 ALA 16 ALA 18 -0.71635 12 ALA 17 ALA 19 -1.58586 13 ALA 17 ALA 20 -0.46523 14 ALA 18 ALA 20 -1.02967 15 ALA 18 ALA 21 -0.52904 16 ALA 19 ALA 21 -1.69576 Helix 1 3 11 Helix 2 16 22 UNRES seq: helix 4 12 helix 17 23 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 8 ALA 13 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 11 ALA 13 21 D 12 ALA 14 22 ALA 13 ALA 15 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.9218731928913 VDW energy between peptide-group centers: -17.9787120608746 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.65142 2 ALA 3 ALA 6 -0.76100 3 ALA 4 ALA 6 -1.25528 4 ALA 4 ALA 7 -0.82193 5 ALA 5 ALA 7 -1.56108 6 ALA 5 ALA 8 -0.46562 7 ALA 6 ALA 8 -0.81601 8 ALA 6 ALA 9 -0.42431 9 ALA 7 ALA 9 -1.79769 10 ALA 7 ALA 10 -0.55134 11 ALA 8 ALA 10 -1.14464 12 ALA 16 ALA 18 -0.98801 13 ALA 17 ALA 20 -0.32577 14 ALA 18 ALA 20 -1.50929 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.65142 2 ALA 3 ALA 6 -0.76100 3 ALA 4 ALA 6 -1.25528 4 ALA 4 ALA 7 -0.82193 5 ALA 5 ALA 7 -1.56108 6 ALA 5 ALA 8 -0.46562 7 ALA 6 ALA 8 -0.81601 8 ALA 6 ALA 9 -0.42431 9 ALA 7 ALA 9 -1.79769 10 ALA 7 ALA 10 -0.55134 11 ALA 8 ALA 10 -1.14464 12 ALA 16 ALA 18 -0.98801 13 ALA 17 ALA 20 -0.32577 14 ALA 18 ALA 20 -1.50929 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 26 ALA 18 ALA 21 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.5999007772900 VDW energy between peptide-group centers: -20.0906113237522 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.80702 2 ALA 3 ALA 6 -0.46851 3 ALA 4 ALA 6 -1.44966 4 ALA 4 ALA 7 -0.75657 5 ALA 5 ALA 7 -1.39443 6 ALA 5 ALA 8 -0.86599 7 ALA 6 ALA 8 -1.65043 8 ALA 6 ALA 9 -0.56864 9 ALA 7 ALA 9 -0.89818 10 ALA 8 ALA 10 -0.90894 11 ALA 16 ALA 18 -0.75798 12 ALA 17 ALA 19 -0.99094 13 ALA 17 ALA 20 -0.56503 14 ALA 18 ALA 20 -1.43719 15 ALA 18 ALA 21 -0.34429 16 ALA 19 ALA 21 -0.76245 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.80702 2 ALA 3 ALA 6 -0.46851 3 ALA 4 ALA 6 -1.44966 4 ALA 4 ALA 7 -0.75657 5 ALA 5 ALA 7 -1.39443 6 ALA 5 ALA 8 -0.86599 7 ALA 6 ALA 8 -1.65043 8 ALA 6 ALA 9 -0.56864 9 ALA 7 ALA 9 -0.89818 10 ALA 8 ALA 10 -0.90894 11 ALA 16 ALA 18 -0.75798 12 ALA 17 ALA 19 -0.99094 13 ALA 17 ALA 20 -0.56503 14 ALA 18 ALA 20 -1.43719 15 ALA 18 ALA 21 -0.34429 16 ALA 19 ALA 21 -0.76245 Helix 1 3 10 Helix 2 16 22 UNRES seq: helix 4 11 helix 17 23 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 15 ALA 17 18 ALA 16 ALA 18 19 ALA 16 ALA 19 20 ALA 17 ALA 19 21 ALA 17 ALA 20 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.1693334112237 VDW energy between peptide-group centers: -17.9990425281596 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -1.08825 2 ALA 4 ALA 7 -0.43254 3 ALA 5 ALA 7 -1.13463 4 ALA 5 ALA 8 -0.48799 5 ALA 6 ALA 8 -1.15124 6 ALA 6 ALA 9 -0.64959 7 ALA 7 ALA 9 -1.44718 8 ALA 16 ALA 18 -0.52124 9 ALA 17 ALA 19 -1.31398 10 ALA 19 ALA 21 -0.97204 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -1.08825 2 ALA 4 ALA 7 -0.43254 3 ALA 5 ALA 7 -1.13463 4 ALA 5 ALA 8 -0.48799 5 ALA 6 ALA 8 -1.15124 6 ALA 6 ALA 9 -0.64959 7 ALA 7 ALA 9 -1.44718 8 ALA 16 ALA 18 -0.52124 9 ALA 17 ALA 19 -1.31398 10 ALA 19 ALA 21 -0.97204 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 8 D 12 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.6779454006096 VDW energy between peptide-group centers: -17.2846579703476 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.83048 2 ALA 4 ALA 6 -1.45342 3 ALA 4 ALA 7 -0.35117 4 ALA 5 ALA 7 -0.95405 5 ALA 5 ALA 8 -0.36367 6 ALA 6 ALA 8 -1.39567 7 ALA 6 ALA 9 -0.32361 8 ALA 7 ALA 9 -0.75289 9 ALA 8 ALA 10 -0.99849 10 ALA 16 ALA 18 -0.95537 11 ALA 17 ALA 19 -0.92291 12 ALA 19 ALA 21 -0.51777 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.83048 2 ALA 4 ALA 6 -1.45342 3 ALA 4 ALA 7 -0.35117 4 ALA 5 ALA 7 -0.95405 5 ALA 5 ALA 8 -0.36367 6 ALA 6 ALA 8 -1.39567 7 ALA 6 ALA 9 -0.32361 8 ALA 7 ALA 9 -0.75289 9 ALA 8 ALA 10 -0.99849 10 ALA 16 ALA 18 -0.95537 11 ALA 17 ALA 19 -0.92291 12 ALA 19 ALA 21 -0.51777 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.3693849633503 VDW energy between peptide-group centers: -18.6467939587609 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.99254 2 ALA 4 ALA 6 -0.69653 3 ALA 4 ALA 7 -0.35618 4 ALA 5 ALA 7 -1.52063 5 ALA 5 ALA 8 -0.82123 6 ALA 6 ALA 8 -1.44700 7 ALA 6 ALA 9 -0.41291 8 ALA 7 ALA 9 -1.05265 9 ALA 8 ALA 10 -0.71881 10 ALA 16 ALA 18 -0.66212 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.99254 2 ALA 4 ALA 6 -0.69653 3 ALA 4 ALA 7 -0.35618 4 ALA 5 ALA 7 -1.52063 5 ALA 5 ALA 8 -0.82123 6 ALA 6 ALA 8 -1.44700 7 ALA 6 ALA 9 -0.41291 8 ALA 7 ALA 9 -1.05265 9 ALA 8 ALA 10 -0.71881 10 ALA 16 ALA 18 -0.66212 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 11 ALA 13 21 D 12 ALA 14 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 15 ALA 17 25 ALA 16 ALA 18 26 ALA 17 ALA 19 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.8051855502759 VDW energy between peptide-group centers: -19.8381934196586 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.90182 2 ALA 3 ALA 6 -0.39205 3 ALA 4 ALA 6 -1.41717 4 ALA 4 ALA 7 -0.83806 5 ALA 5 ALA 7 -1.27527 6 ALA 5 ALA 8 -0.77069 7 ALA 6 ALA 8 -1.22260 8 ALA 6 ALA 9 -0.65457 9 ALA 7 ALA 9 -1.15744 10 ALA 7 ALA 10 -0.62728 11 ALA 8 ALA 10 -1.44188 12 ALA 16 ALA 18 -0.61100 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.90182 2 ALA 3 ALA 6 -0.39205 3 ALA 4 ALA 6 -1.41717 4 ALA 4 ALA 7 -0.83806 5 ALA 5 ALA 7 -1.27527 6 ALA 5 ALA 8 -0.77069 7 ALA 6 ALA 8 -1.22260 8 ALA 6 ALA 9 -0.65457 9 ALA 7 ALA 9 -1.15744 10 ALA 7 ALA 10 -0.62728 11 ALA 8 ALA 10 -1.44188 12 ALA 16 ALA 18 -0.61100 Helix 1 3 10 UNRES seq: helix 4 11 Velocities reset to random values, time 3015.53 Momenta zeroed out, time 3015.53 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 13 ALA 15 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.9989981569201 VDW energy between peptide-group centers: -17.2524434778604 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.92007 2 ALA 3 ALA 6 -0.53213 3 ALA 4 ALA 6 -1.67040 4 ALA 4 ALA 7 -0.90507 5 ALA 5 ALA 7 -1.56248 6 ALA 5 ALA 8 -0.35530 7 ALA 6 ALA 8 -0.86948 8 ALA 6 ALA 9 -0.40439 9 ALA 7 ALA 9 -1.53795 10 ALA 7 ALA 10 -0.33506 11 ALA 8 ALA 10 -0.73799 12 ALA 16 ALA 18 -0.51864 13 ALA 19 ALA 21 -0.63849 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.92007 2 ALA 3 ALA 6 -0.53213 3 ALA 4 ALA 6 -1.67040 4 ALA 4 ALA 7 -0.90507 5 ALA 5 ALA 7 -1.56248 6 ALA 5 ALA 8 -0.35530 7 ALA 6 ALA 8 -0.86948 8 ALA 6 ALA 9 -0.40439 9 ALA 7 ALA 9 -1.53795 10 ALA 7 ALA 10 -0.33506 11 ALA 8 ALA 10 -0.73799 12 ALA 16 ALA 18 -0.51864 13 ALA 19 ALA 21 -0.63849 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0622101359350 VDW energy between peptide-group centers: -19.0230498884715 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.09272 2 ALA 3 ALA 6 -0.57556 3 ALA 4 ALA 6 -1.57503 4 ALA 4 ALA 7 -0.54534 5 ALA 5 ALA 7 -0.93896 6 ALA 5 ALA 8 -0.55374 7 ALA 6 ALA 8 -1.37874 8 ALA 6 ALA 9 -0.63724 9 ALA 7 ALA 9 -1.02693 10 ALA 8 ALA 10 -0.89345 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.09272 2 ALA 3 ALA 6 -0.57556 3 ALA 4 ALA 6 -1.57503 4 ALA 4 ALA 7 -0.54534 5 ALA 5 ALA 7 -0.93896 6 ALA 5 ALA 8 -0.55374 7 ALA 6 ALA 8 -1.37874 8 ALA 6 ALA 9 -0.63724 9 ALA 7 ALA 9 -1.02693 10 ALA 8 ALA 10 -0.89345 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 11 ALA 13 16 ALA 16 ALA 18 17 ALA 17 ALA 19 18 ALA 18 ALA 20 19 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.2540688917510 VDW energy between peptide-group centers: -16.7857842213096 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.19264 2 ALA 4 ALA 6 -0.87048 3 ALA 4 ALA 7 -0.43111 4 ALA 5 ALA 7 -1.22518 5 ALA 5 ALA 8 -0.65789 6 ALA 6 ALA 8 -1.19688 7 ALA 6 ALA 9 -0.74435 8 ALA 7 ALA 9 -1.58102 9 ALA 7 ALA 10 -0.31359 10 ALA 8 ALA 10 -0.65776 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.19264 2 ALA 4 ALA 6 -0.87048 3 ALA 4 ALA 7 -0.43111 4 ALA 5 ALA 7 -1.22518 5 ALA 5 ALA 8 -0.65789 6 ALA 6 ALA 8 -1.19688 7 ALA 6 ALA 9 -0.74435 8 ALA 7 ALA 9 -1.58102 9 ALA 7 ALA 10 -0.31359 10 ALA 8 ALA 10 -0.65776 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 11 ALA 13 14 ALA 16 ALA 18 15 ALA 18 ALA 20 16 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.0299710998281 VDW energy between peptide-group centers: -16.0035588674697 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.15227 2 ALA 3 ALA 6 -0.30128 3 ALA 4 ALA 6 -0.97930 4 ALA 4 ALA 7 -0.36555 5 ALA 5 ALA 7 -1.26991 6 ALA 5 ALA 8 -0.42141 7 ALA 6 ALA 8 -1.03931 8 ALA 6 ALA 9 -0.45186 9 ALA 7 ALA 9 -1.32710 10 ALA 8 ALA 10 -0.68343 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.15227 2 ALA 3 ALA 6 -0.30128 3 ALA 4 ALA 6 -0.97930 4 ALA 4 ALA 7 -0.36555 5 ALA 5 ALA 7 -1.26991 6 ALA 5 ALA 8 -0.42141 7 ALA 6 ALA 8 -1.03931 8 ALA 6 ALA 9 -0.45186 9 ALA 7 ALA 9 -1.32710 10 ALA 8 ALA 10 -0.68343 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 8 ALA 10 12 ALA 9 ALA 11 13 ALA 11 ALA 13 14 ALA 13 ALA 15 15 ALA 14 ALA 16 16 ALA 15 ALA 17 17 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -8.70118381433699 VDW energy between peptide-group centers: -16.0292606688189 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.88562 2 ALA 3 ALA 6 -0.44127 3 ALA 4 ALA 6 -1.38683 4 ALA 4 ALA 7 -0.35993 5 ALA 5 ALA 7 -0.87464 6 ALA 5 ALA 8 -0.38665 7 ALA 6 ALA 8 -1.32726 8 ALA 8 ALA 10 -0.67447 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.88562 2 ALA 3 ALA 6 -0.44127 3 ALA 4 ALA 6 -1.38683 4 ALA 4 ALA 7 -0.35993 5 ALA 5 ALA 7 -0.87464 6 ALA 5 ALA 8 -0.38665 7 ALA 6 ALA 8 -1.32726 8 ALA 8 ALA 10 -0.67447 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 11 ALA 13 17 ALA 15 ALA 17 18 ALA 16 ALA 18 19 ALA 17 ALA 19 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.4544643252370 VDW energy between peptide-group centers: -14.3610831610196 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.24813 2 ALA 3 ALA 6 -0.57056 3 ALA 4 ALA 6 -1.48589 4 ALA 4 ALA 7 -0.79808 5 ALA 5 ALA 7 -1.69488 6 ALA 5 ALA 8 -0.68914 7 ALA 6 ALA 8 -1.24084 8 ALA 6 ALA 9 -0.34088 9 ALA 7 ALA 9 -1.05625 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.24813 2 ALA 3 ALA 6 -0.57056 3 ALA 4 ALA 6 -1.48589 4 ALA 4 ALA 7 -0.79808 5 ALA 5 ALA 7 -1.69488 6 ALA 5 ALA 8 -0.68914 7 ALA 6 ALA 8 -1.24084 8 ALA 6 ALA 9 -0.34088 9 ALA 7 ALA 9 -1.05625 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.8910165223167 VDW energy between peptide-group centers: -15.4544980025916 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.84119 2 ALA 3 ALA 6 -0.45787 3 ALA 4 ALA 6 -1.58923 4 ALA 4 ALA 7 -0.75560 5 ALA 5 ALA 7 -1.31962 6 ALA 5 ALA 8 -0.58368 7 ALA 6 ALA 8 -1.44693 8 ALA 6 ALA 9 -0.81022 9 ALA 7 ALA 9 -1.53787 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.84119 2 ALA 3 ALA 6 -0.45787 3 ALA 4 ALA 6 -1.58923 4 ALA 4 ALA 7 -0.75560 5 ALA 5 ALA 7 -1.31962 6 ALA 5 ALA 8 -0.58368 7 ALA 6 ALA 8 -1.44693 8 ALA 6 ALA 9 -0.81022 9 ALA 7 ALA 9 -1.53787 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 16 ALA 18 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.8227269708348 VDW energy between peptide-group centers: -17.1271879664374 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.05540 2 ALA 4 ALA 6 -1.07219 3 ALA 4 ALA 7 -0.59825 4 ALA 5 ALA 7 -1.62550 5 ALA 5 ALA 8 -0.80236 6 ALA 6 ALA 8 -1.25693 7 ALA 6 ALA 9 -0.68594 8 ALA 7 ALA 9 -1.26670 9 ALA 19 ALA 21 -0.73838 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.05540 2 ALA 4 ALA 6 -1.07219 3 ALA 4 ALA 7 -0.59825 4 ALA 5 ALA 7 -1.62550 5 ALA 5 ALA 8 -0.80236 6 ALA 6 ALA 8 -1.25693 7 ALA 6 ALA 9 -0.68594 8 ALA 7 ALA 9 -1.26670 9 ALA 19 ALA 21 -0.73838 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 21 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 16 ALA 18 19 ALA 17 ALA 19 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.60352232101385 VDW energy between peptide-group centers: -19.4024064206158 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.94112 2 ALA 4 ALA 6 -0.88419 3 ALA 5 ALA 7 -1.08351 4 ALA 5 ALA 8 -0.49318 5 ALA 6 ALA 8 -1.10600 6 ALA 7 ALA 9 -0.66205 7 ALA 8 ALA 10 -0.88274 8 ALA 19 ALA 21 -0.67691 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.94112 2 ALA 4 ALA 6 -0.88419 3 ALA 5 ALA 7 -1.08351 4 ALA 5 ALA 8 -0.49318 5 ALA 6 ALA 8 -1.10600 6 ALA 7 ALA 9 -0.66205 7 ALA 8 ALA 10 -0.88274 8 ALA 19 ALA 21 -0.67691 UNRES seq: PP contact map: 1 ALA 3 ALA 5 2 ALA 3 ALA 6 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 5 ALA 7 6 ALA 5 ALA 8 7 ALA 6 ALA 8 8 ALA 6 ALA 9 9 ALA 7 ALA 9 10 ALA 7 ALA 10 11 ALA 8 ALA 10 12 ALA 9 ALA 11 13 ALA 11 ALA 13 14 ALA 13 ALA 15 15 ALA 14 ALA 16 16 ALA 15 ALA 17 17 ALA 16 ALA 18 18 ALA 18 ALA 20 19 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.6280292249158 VDW energy between peptide-group centers: -16.0762366291068 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.72476 2 ALA 4 ALA 6 -1.06873 3 ALA 4 ALA 7 -0.45142 4 ALA 5 ALA 7 -1.53625 5 ALA 5 ALA 8 -0.50640 6 ALA 6 ALA 8 -1.18265 7 ALA 6 ALA 9 -0.34668 8 ALA 7 ALA 9 -1.16966 9 ALA 7 ALA 10 -0.30670 10 ALA 8 ALA 10 -1.11596 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.72476 2 ALA 4 ALA 6 -1.06873 3 ALA 4 ALA 7 -0.45142 4 ALA 5 ALA 7 -1.53625 5 ALA 5 ALA 8 -0.50640 6 ALA 6 ALA 8 -1.18265 7 ALA 6 ALA 9 -0.34668 8 ALA 7 ALA 9 -1.16966 9 ALA 7 ALA 10 -0.30670 10 ALA 8 ALA 10 -1.11596 Helix 1 3 10 UNRES seq: helix 4 11 Velocities reset to random values, time 3109.25 Momenta zeroed out, time 3109.25 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 14 ALA 16 16 ALA 15 ALA 17 17 ALA 16 ALA 18 18 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.1320282309247 VDW energy between peptide-group centers: -15.4775886230386 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.59662 2 ALA 3 ALA 6 -0.33844 3 ALA 4 ALA 6 -1.44459 4 ALA 4 ALA 7 -0.43899 5 ALA 5 ALA 7 -0.82155 6 ALA 5 ALA 8 -0.44214 7 ALA 6 ALA 8 -1.56958 8 ALA 6 ALA 9 -0.83245 9 ALA 7 ALA 9 -1.20726 10 ALA 8 ALA 10 -0.59829 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.59662 2 ALA 3 ALA 6 -0.33844 3 ALA 4 ALA 6 -1.44459 4 ALA 4 ALA 7 -0.43899 5 ALA 5 ALA 7 -0.82155 6 ALA 5 ALA 8 -0.44214 7 ALA 6 ALA 8 -1.56958 8 ALA 6 ALA 9 -0.83245 9 ALA 7 ALA 9 -1.20726 10 ALA 8 ALA 10 -0.59829 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 15 ALA 17 14 ALA 16 ALA 18 15 ALA 17 ALA 19 16 ALA 18 ALA 20 17 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.0403466864137 VDW energy between peptide-group centers: -15.3285055021714 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.80055 2 ALA 4 ALA 6 -1.39246 3 ALA 4 ALA 7 -0.63060 4 ALA 5 ALA 7 -1.44532 5 ALA 5 ALA 8 -0.46342 6 ALA 6 ALA 8 -1.04688 7 ALA 6 ALA 9 -0.53170 8 ALA 7 ALA 9 -1.17662 9 ALA 19 ALA 21 -0.53913 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.80055 2 ALA 4 ALA 6 -1.39246 3 ALA 4 ALA 7 -0.63060 4 ALA 5 ALA 7 -1.44532 5 ALA 5 ALA 8 -0.46342 6 ALA 6 ALA 8 -1.04688 7 ALA 6 ALA 9 -0.53170 8 ALA 7 ALA 9 -1.17662 9 ALA 19 ALA 21 -0.53913 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 11 ALA 13 15 D 12 ALA 14 16 ALA 15 ALA 17 17 ALA 16 ALA 18 18 ALA 18 ALA 20 19 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -8.04889965633990 VDW energy between peptide-group centers: -15.8254390892589 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.74293 2 ALA 4 ALA 6 -0.89055 3 ALA 5 ALA 7 -1.07679 4 ALA 5 ALA 8 -0.43298 5 ALA 6 ALA 8 -1.20047 6 ALA 8 ALA 10 -0.86088 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.74293 2 ALA 4 ALA 6 -0.89055 3 ALA 5 ALA 7 -1.07679 4 ALA 5 ALA 8 -0.43298 5 ALA 6 ALA 8 -1.20047 6 ALA 8 ALA 10 -0.86088 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 8 ALA 10 12 ALA 9 ALA 11 13 ALA 11 ALA 13 14 ALA 11 ALA 14 15 D 12 ALA 14 16 ALA 15 ALA 17 17 ALA 16 ALA 18 18 ALA 18 ALA 20 19 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.39506999418145 VDW energy between peptide-group centers: -15.6844468252105 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.88417 2 ALA 4 ALA 6 -0.79972 3 ALA 5 ALA 7 -1.47354 4 ALA 5 ALA 8 -0.60643 5 ALA 6 ALA 8 -1.36065 6 ALA 8 ALA 10 -0.95326 7 ALA 19 ALA 21 -0.73087 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.88417 2 ALA 4 ALA 6 -0.79972 3 ALA 5 ALA 7 -1.47354 4 ALA 5 ALA 8 -0.60643 5 ALA 6 ALA 8 -1.36065 6 ALA 8 ALA 10 -0.95326 7 ALA 19 ALA 21 -0.73087 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 4 ALA 16 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 14 16 ALA 8 ALA 15 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 11 ALA 14 20 D 12 ALA 14 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.0492381179676 VDW energy between peptide-group centers: -19.4510333395314 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.65812 2 ALA 4 ALA 6 -0.83778 3 ALA 4 ALA 7 -0.45394 4 ALA 5 ALA 7 -1.61993 5 ALA 5 ALA 8 -0.57305 6 ALA 6 ALA 8 -0.95391 7 ALA 7 ALA 9 -1.02909 8 ALA 8 ALA 10 -0.55706 9 ALA 19 ALA 21 -0.63318 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.65812 2 ALA 4 ALA 6 -0.83778 3 ALA 4 ALA 7 -0.45394 4 ALA 5 ALA 7 -1.61993 5 ALA 5 ALA 8 -0.57305 6 ALA 6 ALA 8 -0.95391 7 ALA 7 ALA 9 -1.02909 8 ALA 8 ALA 10 -0.55706 9 ALA 19 ALA 21 -0.63318 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 4 ALA 16 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 13 17 ALA 8 ALA 14 18 ALA 8 ALA 15 19 ALA 9 ALA 13 20 ALA 10 D 12 21 ALA 10 ALA 13 22 ALA 11 ALA 13 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: ALA 8 ALA 9 ALA 10 ALA 14 ALA 13 D 12 Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.3829284751806 VDW energy between peptide-group centers: -20.9632022597918 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -1.56055 2 ALA 4 ALA 7 -0.59439 3 ALA 5 ALA 7 -1.04477 4 ALA 5 ALA 8 -0.65486 5 ALA 6 ALA 8 -1.54156 6 ALA 6 ALA 9 -0.55942 7 ALA 7 ALA 9 -0.93036 8 ALA 8 ALA 10 -0.60917 9 ALA 8 ALA 14 -0.34927 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -1.56055 2 ALA 4 ALA 7 -0.59439 3 ALA 5 ALA 7 -1.04477 4 ALA 5 ALA 8 -0.65486 5 ALA 6 ALA 8 -1.54156 6 ALA 6 ALA 9 -0.55942 7 ALA 7 ALA 9 -0.93036 8 ALA 8 ALA 10 -0.60917 9 ALA 8 ALA 14 -0.34927 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 4 ALA 16 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 13 17 ALA 8 ALA 14 18 ALA 9 ALA 11 19 ALA 9 ALA 13 20 ALA 10 D 12 21 ALA 10 ALA 13 22 ALA 11 ALA 13 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: ALA 8 ALA 9 ALA 10 ALA 14 ALA 13 D 12 Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.7497149993966 VDW energy between peptide-group centers: -20.8026981214655 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -1.35872 2 ALA 4 ALA 7 -0.57029 3 ALA 5 ALA 7 -1.08107 4 ALA 5 ALA 8 -0.60728 5 ALA 6 ALA 8 -1.44100 6 ALA 6 ALA 9 -0.44114 7 ALA 7 ALA 9 -0.84419 8 ALA 8 ALA 10 -0.63248 9 ALA 8 ALA 13 -0.33003 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -1.35872 2 ALA 4 ALA 7 -0.57029 3 ALA 5 ALA 7 -1.08107 4 ALA 5 ALA 8 -0.60728 5 ALA 6 ALA 8 -1.44100 6 ALA 6 ALA 9 -0.44114 7 ALA 7 ALA 9 -0.84419 8 ALA 8 ALA 10 -0.63248 9 ALA 8 ALA 13 -0.33003 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 14 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 15 ALA 17 19 ALA 16 ALA 18 20 ALA 17 ALA 19 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.5971640975440 VDW energy between peptide-group centers: -16.9124720744874 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.01256 2 ALA 4 ALA 6 -0.83413 3 ALA 4 ALA 7 -0.46638 4 ALA 5 ALA 7 -1.68197 5 ALA 5 ALA 8 -0.70031 6 ALA 6 ALA 8 -1.15055 7 ALA 6 ALA 9 -0.35777 8 ALA 7 ALA 9 -1.22636 9 ALA 7 ALA 10 -0.38601 10 ALA 8 ALA 10 -1.16581 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.01256 2 ALA 4 ALA 6 -0.83413 3 ALA 4 ALA 7 -0.46638 4 ALA 5 ALA 7 -1.68197 5 ALA 5 ALA 8 -0.70031 6 ALA 6 ALA 8 -1.15055 7 ALA 6 ALA 9 -0.35777 8 ALA 7 ALA 9 -1.22636 9 ALA 7 ALA 10 -0.38601 10 ALA 8 ALA 10 -1.16581 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 11 ALA 13 18 ALA 16 ALA 18 19 ALA 17 ALA 19 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.4152980917563 VDW energy between peptide-group centers: -14.5399813265341 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.87653 2 ALA 3 ALA 6 -0.54617 3 ALA 4 ALA 6 -1.89337 4 ALA 4 ALA 7 -0.82995 5 ALA 5 ALA 7 -1.18931 6 ALA 5 ALA 8 -0.61146 7 ALA 6 ALA 8 -1.66993 8 ALA 6 ALA 9 -0.38039 9 ALA 7 ALA 9 -0.76276 10 ALA 7 ALA 10 -0.30339 11 ALA 8 ALA 10 -1.16992 12 ALA 19 ALA 21 -0.50505 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.87653 2 ALA 3 ALA 6 -0.54617 3 ALA 4 ALA 6 -1.89337 4 ALA 4 ALA 7 -0.82995 5 ALA 5 ALA 7 -1.18931 6 ALA 5 ALA 8 -0.61146 7 ALA 6 ALA 8 -1.66993 8 ALA 6 ALA 9 -0.38039 9 ALA 7 ALA 9 -0.76276 10 ALA 7 ALA 10 -0.30339 11 ALA 8 ALA 10 -1.16992 12 ALA 19 ALA 21 -0.50505 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 D 12 19 ALA 9 ALA 11 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.7407325129276 VDW energy between peptide-group centers: -17.3155967554279 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.18764 2 ALA 3 ALA 6 -0.50667 3 ALA 4 ALA 6 -1.32282 4 ALA 4 ALA 7 -0.89740 5 ALA 5 ALA 7 -1.45968 6 ALA 5 ALA 8 -0.52660 7 ALA 6 ALA 8 -0.89243 8 ALA 6 ALA 9 -0.43533 9 ALA 7 ALA 9 -1.40448 10 ALA 7 ALA 10 -0.39074 11 ALA 8 ALA 10 -0.85712 12 ALA 19 ALA 21 -0.87706 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.18764 2 ALA 3 ALA 6 -0.50667 3 ALA 4 ALA 6 -1.32282 4 ALA 4 ALA 7 -0.89740 5 ALA 5 ALA 7 -1.45968 6 ALA 5 ALA 8 -0.52660 7 ALA 6 ALA 8 -0.89243 8 ALA 6 ALA 9 -0.43533 9 ALA 7 ALA 9 -1.40448 10 ALA 7 ALA 10 -0.39074 11 ALA 8 ALA 10 -0.85712 12 ALA 19 ALA 21 -0.87706 Helix 1 3 11 UNRES seq: helix 4 12 Velocities reset to random values, time 3204.14 Momenta zeroed out, time 3204.14 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 7 ALA 11 14 ALA 7 D 12 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.8440793794268 VDW energy between peptide-group centers: -19.1610698223975 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.64452 2 ALA 4 ALA 6 -1.19284 3 ALA 4 ALA 7 -0.34134 4 ALA 5 ALA 7 -0.90714 5 ALA 5 ALA 8 -0.44838 6 ALA 6 ALA 8 -1.45946 7 ALA 6 ALA 9 -0.71155 8 ALA 7 ALA 9 -1.12269 9 ALA 7 ALA 10 -0.30679 10 ALA 8 ALA 10 -0.81378 11 ALA 16 ALA 18 -0.58712 12 ALA 17 ALA 19 -1.00876 13 ALA 19 ALA 21 -0.58083 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.64452 2 ALA 4 ALA 6 -1.19284 3 ALA 4 ALA 7 -0.34134 4 ALA 5 ALA 7 -0.90714 5 ALA 5 ALA 8 -0.44838 6 ALA 6 ALA 8 -1.45946 7 ALA 6 ALA 9 -0.71155 8 ALA 7 ALA 9 -1.12269 9 ALA 7 ALA 10 -0.30679 10 ALA 8 ALA 10 -0.81378 11 ALA 16 ALA 18 -0.58712 12 ALA 17 ALA 19 -1.00876 13 ALA 19 ALA 21 -0.58083 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.8888595289800 VDW energy between peptide-group centers: -15.5840541018946 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.45754 2 ALA 3 ALA 6 -0.36347 3 ALA 4 ALA 6 -0.95479 4 ALA 4 ALA 7 -0.52977 5 ALA 5 ALA 7 -1.47844 6 ALA 5 ALA 8 -0.69654 7 ALA 6 ALA 8 -1.04775 8 ALA 6 ALA 9 -0.34463 9 ALA 7 ALA 9 -1.12179 10 ALA 8 ALA 10 -0.84515 11 ALA 17 ALA 19 -1.80361 12 ALA 19 ALA 21 -1.20109 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.45754 2 ALA 3 ALA 6 -0.36347 3 ALA 4 ALA 6 -0.95479 4 ALA 4 ALA 7 -0.52977 5 ALA 5 ALA 7 -1.47844 6 ALA 5 ALA 8 -0.69654 7 ALA 6 ALA 8 -1.04775 8 ALA 6 ALA 9 -0.34463 9 ALA 7 ALA 9 -1.12179 10 ALA 8 ALA 10 -0.84515 11 ALA 17 ALA 19 -1.80361 12 ALA 19 ALA 21 -1.20109 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.3323629602149 VDW energy between peptide-group centers: -16.3059100126789 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.54754 2 ALA 4 ALA 6 -1.82169 3 ALA 4 ALA 7 -0.89393 4 ALA 5 ALA 7 -1.28967 5 ALA 5 ALA 8 -0.50538 6 ALA 6 ALA 8 -1.17892 7 ALA 7 ALA 9 -0.69847 8 ALA 8 ALA 10 -0.70938 9 ALA 17 ALA 19 -0.65570 10 ALA 19 ALA 21 -0.84059 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.54754 2 ALA 4 ALA 6 -1.82169 3 ALA 4 ALA 7 -0.89393 4 ALA 5 ALA 7 -1.28967 5 ALA 5 ALA 8 -0.50538 6 ALA 6 ALA 8 -1.17892 7 ALA 7 ALA 9 -0.69847 8 ALA 8 ALA 10 -0.70938 9 ALA 17 ALA 19 -0.65570 10 ALA 19 ALA 21 -0.84059 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 7 ALA 11 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 8 D 12 16 ALA 9 ALA 11 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.3262221555254 VDW energy between peptide-group centers: -20.0984333053525 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -1.35656 2 ALA 4 ALA 7 -0.44846 3 ALA 5 ALA 7 -1.13456 4 ALA 6 ALA 8 -0.83245 5 ALA 7 ALA 9 -0.87989 6 ALA 8 ALA 10 -0.78730 7 ALA 16 ALA 18 -0.68799 8 ALA 19 ALA 21 -0.75631 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -1.35656 2 ALA 4 ALA 7 -0.44846 3 ALA 5 ALA 7 -1.13456 4 ALA 6 ALA 8 -0.83245 5 ALA 7 ALA 9 -0.87989 6 ALA 8 ALA 10 -0.78730 7 ALA 16 ALA 18 -0.68799 8 ALA 19 ALA 21 -0.75631 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 19 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 19 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 D 12 19 ALA 9 ALA 11 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 18 ALA 21 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.9812957965925 VDW energy between peptide-group centers: -14.0740947554412 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.78644 2 ALA 4 ALA 6 -1.07628 3 ALA 4 ALA 7 -0.46998 4 ALA 5 ALA 7 -1.73726 5 ALA 5 ALA 8 -0.78662 6 ALA 6 ALA 8 -1.84285 7 ALA 6 ALA 9 -0.76151 8 ALA 7 ALA 9 -1.78146 9 ALA 7 ALA 10 -0.45298 10 ALA 8 ALA 10 -0.97389 11 ALA 16 ALA 18 -0.79167 12 ALA 19 ALA 21 -1.70321 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.78644 2 ALA 4 ALA 6 -1.07628 3 ALA 4 ALA 7 -0.46998 4 ALA 5 ALA 7 -1.73726 5 ALA 5 ALA 8 -0.78662 6 ALA 6 ALA 8 -1.84285 7 ALA 6 ALA 9 -0.76151 8 ALA 7 ALA 9 -1.78146 9 ALA 7 ALA 10 -0.45298 10 ALA 8 ALA 10 -0.97389 11 ALA 16 ALA 18 -0.79167 12 ALA 19 ALA 21 -1.70321 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 3 ALA 19 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 4 ALA 16 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 6 ALA 10 16 ALA 7 ALA 9 17 ALA 7 ALA 10 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 9 ALA 11 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.4720114726084 VDW energy between peptide-group centers: -18.6348919953501 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.97162 2 ALA 3 ALA 6 -0.49552 3 ALA 4 ALA 6 -1.81799 4 ALA 4 ALA 7 -0.97051 5 ALA 5 ALA 7 -1.52679 6 ALA 5 ALA 8 -0.87529 7 ALA 6 ALA 8 -1.42204 8 ALA 6 ALA 9 -0.80266 9 ALA 7 ALA 9 -1.14528 10 ALA 8 ALA 10 -0.74153 11 ALA 16 ALA 18 -1.49507 12 ALA 17 ALA 19 -0.70151 13 ALA 19 ALA 21 -0.55263 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.97162 2 ALA 3 ALA 6 -0.49552 3 ALA 4 ALA 6 -1.81799 4 ALA 4 ALA 7 -0.97051 5 ALA 5 ALA 7 -1.52679 6 ALA 5 ALA 8 -0.87529 7 ALA 6 ALA 8 -1.42204 8 ALA 6 ALA 9 -0.80266 9 ALA 7 ALA 9 -1.14528 10 ALA 8 ALA 10 -0.74153 11 ALA 16 ALA 18 -1.49507 12 ALA 17 ALA 19 -0.70151 13 ALA 19 ALA 21 -0.55263 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.4279873428971 VDW energy between peptide-group centers: -21.5451429464549 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.02351 2 ALA 3 ALA 6 -0.47657 3 ALA 4 ALA 6 -1.20798 4 ALA 4 ALA 7 -0.72134 5 ALA 5 ALA 7 -1.37552 6 ALA 5 ALA 8 -0.68159 7 ALA 6 ALA 8 -1.14123 8 ALA 6 ALA 9 -0.47638 9 ALA 7 ALA 9 -1.11995 10 ALA 16 ALA 18 -1.06510 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.02351 2 ALA 3 ALA 6 -0.47657 3 ALA 4 ALA 6 -1.20798 4 ALA 4 ALA 7 -0.72134 5 ALA 5 ALA 7 -1.37552 6 ALA 5 ALA 8 -0.68159 7 ALA 6 ALA 8 -1.14123 8 ALA 6 ALA 9 -0.47638 9 ALA 7 ALA 9 -1.11995 10 ALA 16 ALA 18 -1.06510 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 3 ALA 19 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.2864677817050 VDW energy between peptide-group centers: -20.0539984734023 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.98895 2 ALA 3 ALA 6 -0.47406 3 ALA 4 ALA 6 -1.45752 4 ALA 4 ALA 7 -0.67517 5 ALA 5 ALA 7 -1.40408 6 ALA 5 ALA 8 -0.64439 7 ALA 6 ALA 8 -1.41712 8 ALA 6 ALA 9 -0.36876 9 ALA 7 ALA 9 -0.90373 10 ALA 8 ALA 10 -0.52842 11 ALA 16 ALA 18 -0.67596 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.98895 2 ALA 3 ALA 6 -0.47406 3 ALA 4 ALA 6 -1.45752 4 ALA 4 ALA 7 -0.67517 5 ALA 5 ALA 7 -1.40408 6 ALA 5 ALA 8 -0.64439 7 ALA 6 ALA 8 -1.41712 8 ALA 6 ALA 9 -0.36876 9 ALA 7 ALA 9 -0.90373 10 ALA 8 ALA 10 -0.52842 11 ALA 16 ALA 18 -0.67596 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 18 3 ALA 2 ALA 19 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 17 7 ALA 3 ALA 18 8 ALA 3 ALA 19 9 ALA 4 ALA 6 10 ALA 4 ALA 7 11 ALA 4 ALA 18 12 ALA 4 ALA 19 13 ALA 5 ALA 7 14 ALA 5 ALA 8 15 ALA 5 ALA 16 16 ALA 6 ALA 8 17 ALA 6 ALA 9 18 ALA 7 ALA 9 19 ALA 7 ALA 10 20 ALA 8 ALA 10 21 ALA 8 ALA 11 22 ALA 8 D 12 23 ALA 9 ALA 11 24 ALA 9 D 12 25 ALA 13 ALA 15 26 ALA 14 ALA 16 27 ALA 15 ALA 17 28 ALA 16 ALA 18 29 ALA 17 ALA 19 30 ALA 18 ALA 20 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0673120508952 VDW energy between peptide-group centers: -25.3256600574344 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.92489 2 ALA 3 ALA 6 -0.37643 3 ALA 4 ALA 6 -1.07315 4 ALA 4 ALA 7 -0.34121 5 ALA 5 ALA 7 -1.09141 6 ALA 5 ALA 8 -0.34986 7 ALA 6 ALA 8 -1.12381 8 ALA 7 ALA 9 -0.66632 9 ALA 8 ALA 10 -0.75341 10 ALA 14 ALA 16 -0.97382 11 ALA 16 ALA 18 -0.58701 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.92489 2 ALA 3 ALA 6 -0.37643 3 ALA 4 ALA 6 -1.07315 4 ALA 4 ALA 7 -0.34121 5 ALA 5 ALA 7 -1.09141 6 ALA 5 ALA 8 -0.34986 7 ALA 6 ALA 8 -1.12381 8 ALA 7 ALA 9 -0.66632 9 ALA 8 ALA 10 -0.75341 10 ALA 14 ALA 16 -0.97382 11 ALA 16 ALA 18 -0.58701 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 17 3 ALA 2 ALA 18 4 ALA 2 ALA 19 5 ALA 3 ALA 5 6 ALA 3 ALA 6 7 ALA 3 ALA 7 8 ALA 3 ALA 17 9 ALA 3 ALA 18 10 ALA 3 ALA 19 11 ALA 4 ALA 6 12 ALA 4 ALA 7 13 ALA 4 ALA 8 14 ALA 5 ALA 7 15 ALA 5 ALA 8 16 ALA 5 ALA 9 17 ALA 5 ALA 16 18 ALA 6 ALA 8 19 ALA 6 ALA 9 20 ALA 7 ALA 9 21 ALA 7 ALA 10 22 ALA 8 ALA 10 23 ALA 8 ALA 11 24 ALA 8 D 12 25 ALA 9 ALA 11 26 ALA 9 D 12 27 ALA 14 ALA 16 28 ALA 15 ALA 17 29 ALA 16 ALA 18 30 ALA 17 ALA 19 31 ALA 18 ALA 20 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.0090616039992 VDW energy between peptide-group centers: -23.3735196980544 Electrostatic contacts before pruning: 1 ALA 2 ALA 19 -0.34369 2 ALA 3 ALA 5 -1.05463 3 ALA 3 ALA 6 -0.48373 4 ALA 4 ALA 6 -1.48356 5 ALA 4 ALA 7 -0.80245 6 ALA 5 ALA 7 -1.47766 7 ALA 5 ALA 8 -0.59966 8 ALA 6 ALA 8 -1.17461 9 ALA 6 ALA 9 -0.47809 10 ALA 7 ALA 9 -1.29538 11 ALA 8 ALA 10 -0.52855 12 ALA 16 ALA 18 -0.76491 Electrostatic contacts after pruning: 1 ALA 2 ALA 19 -0.34369 2 ALA 3 ALA 5 -1.05463 3 ALA 3 ALA 6 -0.48373 4 ALA 4 ALA 6 -1.48356 5 ALA 4 ALA 7 -0.80245 6 ALA 5 ALA 7 -1.47766 7 ALA 5 ALA 8 -0.59966 8 ALA 6 ALA 8 -1.17461 9 ALA 6 ALA 9 -0.47809 10 ALA 7 ALA 9 -1.29538 11 ALA 8 ALA 10 -0.52855 12 ALA 16 ALA 18 -0.76491 Helix 1 3 9 UNRES seq: helix 4 10 Velocities reset to random values, time 3293.28 Momenta zeroed out, time 3293.28 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 19 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 5 ALA 16 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.7738878214499 VDW energy between peptide-group centers: -23.2977648938146 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.10601 2 ALA 3 ALA 6 -0.58751 3 ALA 4 ALA 6 -1.08147 4 ALA 4 ALA 7 -0.60338 5 ALA 5 ALA 7 -1.28196 6 ALA 5 ALA 8 -0.78940 7 ALA 6 ALA 8 -1.35361 8 ALA 6 ALA 9 -0.86914 9 ALA 7 ALA 9 -1.21600 10 ALA 16 ALA 18 -1.07882 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.10601 2 ALA 3 ALA 6 -0.58751 3 ALA 4 ALA 6 -1.08147 4 ALA 4 ALA 7 -0.60338 5 ALA 5 ALA 7 -1.28196 6 ALA 5 ALA 8 -0.78940 7 ALA 6 ALA 8 -1.35361 8 ALA 6 ALA 9 -0.86914 9 ALA 7 ALA 9 -1.21600 10 ALA 16 ALA 18 -1.07882 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.5833546688762 VDW energy between peptide-group centers: -18.0027667521586 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.24497 2 ALA 3 ALA 6 -0.60428 3 ALA 4 ALA 6 -1.26303 4 ALA 4 ALA 7 -0.67896 5 ALA 5 ALA 7 -1.60031 6 ALA 5 ALA 8 -0.84171 7 ALA 6 ALA 8 -1.69294 8 ALA 6 ALA 9 -0.82924 9 ALA 7 ALA 9 -1.56170 10 ALA 8 ALA 10 -0.74805 11 ALA 16 ALA 18 -0.59917 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.24497 2 ALA 3 ALA 6 -0.60428 3 ALA 4 ALA 6 -1.26303 4 ALA 4 ALA 7 -0.67896 5 ALA 5 ALA 7 -1.60031 6 ALA 5 ALA 8 -0.84171 7 ALA 6 ALA 8 -1.69294 8 ALA 6 ALA 9 -0.82924 9 ALA 7 ALA 9 -1.56170 10 ALA 8 ALA 10 -0.74805 11 ALA 16 ALA 18 -0.59917 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 17 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 14 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -8.33376132514984 VDW energy between peptide-group centers: -20.7727038098742 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.78066 2 ALA 4 ALA 6 -1.12886 3 ALA 5 ALA 7 -0.54888 4 ALA 6 ALA 8 -0.88988 5 ALA 7 ALA 9 -0.67118 6 ALA 8 ALA 10 -0.67935 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.78066 2 ALA 4 ALA 6 -1.12886 3 ALA 5 ALA 7 -0.54888 4 ALA 6 ALA 8 -0.88988 5 ALA 7 ALA 9 -0.67118 6 ALA 8 ALA 10 -0.67935 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 17 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 16 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 14 11 ALA 5 ALA 15 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 8 ALA 13 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 15 ALA 17 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.47793496460419 VDW energy between peptide-group centers: -21.4605144798563 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.71463 2 ALA 4 ALA 6 -1.10099 3 ALA 5 ALA 7 -1.01421 4 ALA 5 ALA 14 -0.36543 5 ALA 6 ALA 8 -1.12929 6 ALA 7 ALA 9 -0.94755 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.71463 2 ALA 4 ALA 6 -1.10099 3 ALA 5 ALA 7 -1.01421 4 ALA 5 ALA 14 -0.36543 5 ALA 6 ALA 8 -1.12929 6 ALA 7 ALA 9 -0.94755 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 17 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 14 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 8 ALA 13 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 14 ALA 16 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.1656624327957 VDW energy between peptide-group centers: -17.6281668789209 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.94449 2 ALA 4 ALA 6 -0.94337 3 ALA 4 ALA 7 -0.53719 4 ALA 5 ALA 7 -1.92674 5 ALA 5 ALA 8 -0.70555 6 ALA 6 ALA 8 -1.07236 7 ALA 7 ALA 9 -0.82113 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.94449 2 ALA 4 ALA 6 -0.94337 3 ALA 4 ALA 7 -0.53719 4 ALA 5 ALA 7 -1.92674 5 ALA 5 ALA 8 -0.70555 6 ALA 6 ALA 8 -1.07236 7 ALA 7 ALA 9 -0.82113 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 9 ALA 11 15 ALA 9 D 12 16 ALA 14 ALA 16 17 ALA 15 ALA 17 18 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.82068375894762 VDW energy between peptide-group centers: -16.7700706848285 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.66759 2 ALA 3 ALA 6 -0.30315 3 ALA 4 ALA 6 -1.92877 4 ALA 4 ALA 7 -0.71196 5 ALA 5 ALA 7 -0.98584 6 ALA 5 ALA 8 -0.51594 7 ALA 6 ALA 8 -1.22801 8 ALA 7 ALA 9 -0.66792 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.66759 2 ALA 3 ALA 6 -0.30315 3 ALA 4 ALA 6 -1.92877 4 ALA 4 ALA 7 -0.71196 5 ALA 5 ALA 7 -0.98584 6 ALA 5 ALA 8 -0.51594 7 ALA 6 ALA 8 -1.22801 8 ALA 7 ALA 9 -0.66792 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 15 ALA 17 18 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.64852714218932 VDW energy between peptide-group centers: -18.5697201562130 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.71766 2 ALA 4 ALA 6 -1.11628 3 ALA 4 ALA 7 -0.71403 4 ALA 5 ALA 7 -1.34505 5 ALA 5 ALA 8 -0.65210 6 ALA 6 ALA 8 -0.99860 7 ALA 6 ALA 9 -0.30977 8 ALA 7 ALA 9 -0.94001 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.71766 2 ALA 4 ALA 6 -1.11628 3 ALA 4 ALA 7 -0.71403 4 ALA 5 ALA 7 -1.34505 5 ALA 5 ALA 8 -0.65210 6 ALA 6 ALA 8 -0.99860 7 ALA 6 ALA 9 -0.30977 8 ALA 7 ALA 9 -0.94001 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 18 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 14 ALA 16 15 ALA 15 ALA 17 16 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.76507536706645 VDW energy between peptide-group centers: -15.3223343756488 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.00490 2 ALA 4 ALA 6 -1.21761 3 ALA 4 ALA 7 -0.41867 4 ALA 5 ALA 7 -1.48208 5 ALA 5 ALA 8 -0.68041 6 ALA 6 ALA 8 -1.45637 7 ALA 7 ALA 9 -0.63160 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.00490 2 ALA 4 ALA 6 -1.21761 3 ALA 4 ALA 7 -0.41867 4 ALA 5 ALA 7 -1.48208 5 ALA 5 ALA 8 -0.68041 6 ALA 6 ALA 8 -1.45637 7 ALA 7 ALA 9 -0.63160 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 18 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 18 6 ALA 3 ALA 19 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 17 10 ALA 4 ALA 18 11 ALA 5 ALA 7 12 ALA 5 ALA 8 13 ALA 5 ALA 16 14 ALA 6 ALA 8 15 ALA 6 ALA 9 16 ALA 7 ALA 9 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 14 ALA 16 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -8.62527833001986 VDW energy between peptide-group centers: -18.4142249675889 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.20219 2 ALA 3 ALA 6 -0.31962 3 ALA 4 ALA 6 -0.92229 4 ALA 5 ALA 7 -0.69728 5 ALA 5 ALA 8 -0.32845 6 ALA 6 ALA 8 -1.27657 7 ALA 8 ALA 10 -0.60581 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.20219 2 ALA 3 ALA 6 -0.31962 3 ALA 4 ALA 6 -0.92229 4 ALA 5 ALA 7 -0.69728 5 ALA 5 ALA 8 -0.32845 6 ALA 6 ALA 8 -1.27657 7 ALA 8 ALA 10 -0.60581 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 18 3 ALA 2 ALA 19 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 17 7 ALA 3 ALA 18 8 ALA 3 ALA 19 9 ALA 4 ALA 6 10 ALA 4 ALA 7 11 ALA 4 ALA 17 12 ALA 4 ALA 18 13 ALA 4 ALA 19 14 ALA 5 ALA 7 15 ALA 5 ALA 8 16 ALA 5 ALA 16 17 ALA 5 ALA 17 18 ALA 6 ALA 8 19 ALA 6 ALA 9 20 ALA 7 ALA 9 21 ALA 7 ALA 10 22 ALA 8 ALA 10 23 ALA 9 ALA 11 24 ALA 11 ALA 13 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.2697357125232 VDW energy between peptide-group centers: -20.4632514054023 Electrostatic contacts before pruning: 1 ALA 2 ALA 19 -0.32148 2 ALA 3 ALA 5 -1.23338 3 ALA 3 ALA 19 -0.39009 4 ALA 4 ALA 6 -0.84298 5 ALA 5 ALA 7 -1.44602 6 ALA 5 ALA 8 -0.36091 7 ALA 6 ALA 8 -0.95147 8 ALA 6 ALA 9 -0.45844 9 ALA 7 ALA 9 -1.41114 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.23338 2 ALA 3 ALA 19 -0.39009 3 ALA 4 ALA 6 -0.84298 4 ALA 5 ALA 7 -1.44602 5 ALA 5 ALA 8 -0.36091 6 ALA 6 ALA 8 -0.95147 7 ALA 6 ALA 9 -0.45844 8 ALA 7 ALA 9 -1.41114 UNRES seq: Velocities reset to random values, time 3388.53 Momenta zeroed out, time 3388.53 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 18 3 ALA 2 ALA 19 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 18 7 ALA 3 ALA 19 8 ALA 4 ALA 6 9 ALA 4 ALA 7 10 ALA 4 ALA 18 11 ALA 4 ALA 19 12 ALA 5 ALA 7 13 ALA 5 ALA 8 14 ALA 5 ALA 9 15 ALA 5 ALA 16 16 ALA 5 ALA 17 17 ALA 6 ALA 8 18 ALA 6 ALA 9 19 ALA 7 ALA 9 20 ALA 7 ALA 10 21 ALA 8 ALA 10 22 ALA 8 ALA 11 23 ALA 9 ALA 11 24 ALA 10 D 12 25 D 12 ALA 14 26 ALA 13 ALA 15 27 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.3079182833716 VDW energy between peptide-group centers: -22.0684514980355 Electrostatic contacts before pruning: 1 ALA 2 ALA 19 -0.44534 2 ALA 3 ALA 5 -0.92812 3 ALA 3 ALA 18 -0.33309 4 ALA 3 ALA 19 -0.35278 5 ALA 4 ALA 6 -0.65350 6 ALA 4 ALA 18 -0.31068 7 ALA 5 ALA 7 -1.07108 8 ALA 5 ALA 8 -0.73858 9 ALA 6 ALA 8 -1.50835 10 ALA 6 ALA 9 -0.61773 11 ALA 7 ALA 9 -0.86300 12 ALA 8 ALA 10 -0.76948 Electrostatic contacts after pruning: 1 ALA 2 ALA 19 -0.44534 2 ALA 3 ALA 5 -0.92812 3 ALA 3 ALA 18 -0.33309 4 ALA 4 ALA 6 -0.65350 5 ALA 5 ALA 7 -1.07108 6 ALA 5 ALA 8 -0.73858 7 ALA 6 ALA 8 -1.50835 8 ALA 6 ALA 9 -0.61773 9 ALA 7 ALA 9 -0.86300 10 ALA 8 ALA 10 -0.76948 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 19 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 16 10 ALA 5 ALA 17 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 D 12 ALA 14 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.9086537077219 VDW energy between peptide-group centers: -17.8035302955479 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.92210 2 ALA 4 ALA 6 -0.83755 3 ALA 5 ALA 7 -1.33959 4 ALA 5 ALA 8 -0.48453 5 ALA 6 ALA 8 -1.35469 6 ALA 6 ALA 9 -0.65017 7 ALA 7 ALA 9 -1.52366 8 ALA 8 ALA 10 -0.56239 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.92210 2 ALA 4 ALA 6 -0.83755 3 ALA 5 ALA 7 -1.33959 4 ALA 5 ALA 8 -0.48453 5 ALA 6 ALA 8 -1.35469 6 ALA 6 ALA 9 -0.65017 7 ALA 7 ALA 9 -1.52366 8 ALA 8 ALA 10 -0.56239 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 17 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 5 ALA 16 11 ALA 5 ALA 17 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.0565745228397 VDW energy between peptide-group centers: -17.4234220196918 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.54359 2 ALA 4 ALA 6 -1.08593 3 ALA 5 ALA 7 -0.88651 4 ALA 5 ALA 8 -0.42984 5 ALA 5 ALA 16 -0.44814 6 ALA 6 ALA 8 -1.65644 7 ALA 6 ALA 9 -0.91583 8 ALA 7 ALA 9 -1.54450 9 ALA 8 ALA 10 -0.63918 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.54359 2 ALA 4 ALA 6 -1.08593 3 ALA 5 ALA 7 -0.88651 4 ALA 5 ALA 8 -0.42984 5 ALA 5 ALA 16 -0.44814 6 ALA 6 ALA 8 -1.65644 7 ALA 6 ALA 9 -0.91583 8 ALA 7 ALA 9 -1.54450 9 ALA 8 ALA 10 -0.63918 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 16 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 18 ALA 20 17 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.82889640380817 VDW energy between peptide-group centers: -17.9861465794201 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.01942 2 ALA 4 ALA 6 -0.78433 3 ALA 4 ALA 7 -0.37189 4 ALA 5 ALA 7 -1.32047 5 ALA 5 ALA 8 -0.46085 6 ALA 6 ALA 8 -0.88068 7 ALA 6 ALA 9 -0.41718 8 ALA 7 ALA 9 -1.33120 9 ALA 8 ALA 10 -0.67225 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.01942 2 ALA 4 ALA 6 -0.78433 3 ALA 4 ALA 7 -0.37189 4 ALA 5 ALA 7 -1.32047 5 ALA 5 ALA 8 -0.46085 6 ALA 6 ALA 8 -0.88068 7 ALA 6 ALA 9 -0.41718 8 ALA 7 ALA 9 -1.33120 9 ALA 8 ALA 10 -0.67225 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 3 ALA 5 2 ALA 3 ALA 6 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 4 ALA 8 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 5 ALA 16 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 10 D 12 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.1454936127113 VDW energy between peptide-group centers: -17.5818054102556 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.89206 2 ALA 3 ALA 6 -0.36013 3 ALA 4 ALA 6 -1.33215 4 ALA 4 ALA 7 -0.61032 5 ALA 5 ALA 7 -1.20393 6 ALA 5 ALA 8 -0.87405 7 ALA 6 ALA 8 -1.67782 8 ALA 6 ALA 9 -0.75516 9 ALA 7 ALA 9 -1.23115 10 ALA 8 ALA 10 -0.66279 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.89206 2 ALA 3 ALA 6 -0.36013 3 ALA 4 ALA 6 -1.33215 4 ALA 4 ALA 7 -0.61032 5 ALA 5 ALA 7 -1.20393 6 ALA 5 ALA 8 -0.87405 7 ALA 6 ALA 8 -1.67782 8 ALA 6 ALA 9 -0.75516 9 ALA 7 ALA 9 -1.23115 10 ALA 8 ALA 10 -0.66279 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 10 D 12 18 ALA 18 ALA 20 19 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.6019119045522 VDW energy between peptide-group centers: -18.5598477960837 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.95086 2 ALA 3 ALA 6 -0.31536 3 ALA 4 ALA 6 -0.99106 4 ALA 4 ALA 7 -0.43326 5 ALA 5 ALA 7 -1.21272 6 ALA 5 ALA 8 -0.52154 7 ALA 6 ALA 8 -1.12084 8 ALA 6 ALA 9 -0.64751 9 ALA 7 ALA 9 -1.39671 10 ALA 8 ALA 10 -0.55214 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.95086 2 ALA 3 ALA 6 -0.31536 3 ALA 4 ALA 6 -0.99106 4 ALA 4 ALA 7 -0.43326 5 ALA 5 ALA 7 -1.21272 6 ALA 5 ALA 8 -0.52154 7 ALA 6 ALA 8 -1.12084 8 ALA 6 ALA 9 -0.64751 9 ALA 7 ALA 9 -1.39671 10 ALA 8 ALA 10 -0.55214 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 16 9 ALA 5 ALA 17 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 9 ALA 13 18 ALA 10 D 12 19 ALA 13 ALA 15 20 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.2114141853311 VDW energy between peptide-group centers: -18.5243154242722 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.84528 2 ALA 4 ALA 6 -1.26511 3 ALA 4 ALA 7 -0.44254 4 ALA 5 ALA 7 -1.22930 5 ALA 5 ALA 8 -0.41105 6 ALA 6 ALA 8 -1.29582 7 ALA 6 ALA 9 -0.65604 8 ALA 7 ALA 9 -1.32252 9 ALA 9 ALA 13 -0.30237 10 ALA 18 ALA 20 -0.54415 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.84528 2 ALA 4 ALA 6 -1.26511 3 ALA 4 ALA 7 -0.44254 4 ALA 5 ALA 7 -1.22930 5 ALA 5 ALA 8 -0.41105 6 ALA 6 ALA 8 -1.29582 7 ALA 6 ALA 9 -0.65604 8 ALA 7 ALA 9 -1.32252 9 ALA 9 ALA 13 -0.30237 10 ALA 18 ALA 20 -0.54415 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 5 ALA 16 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 9 ALA 13 18 ALA 10 D 12 19 ALA 17 ALA 19 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7605355067814 VDW energy between peptide-group centers: -18.6240895155946 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.08995 2 ALA 4 ALA 6 -0.79118 3 ALA 4 ALA 7 -0.38861 4 ALA 5 ALA 7 -1.57142 5 ALA 5 ALA 8 -0.72228 6 ALA 6 ALA 8 -1.20520 7 ALA 6 ALA 9 -0.44369 8 ALA 7 ALA 9 -1.03149 9 ALA 8 ALA 10 -0.56713 10 ALA 18 ALA 20 -1.32498 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.08995 2 ALA 4 ALA 6 -0.79118 3 ALA 4 ALA 7 -0.38861 4 ALA 5 ALA 7 -1.57142 5 ALA 5 ALA 8 -0.72228 6 ALA 6 ALA 8 -1.20520 7 ALA 6 ALA 9 -0.44369 8 ALA 7 ALA 9 -1.03149 9 ALA 8 ALA 10 -0.56713 10 ALA 18 ALA 20 -1.32498 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.2758154864679 VDW energy between peptide-group centers: -18.9638622117036 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.82376 2 ALA 4 ALA 6 -1.25783 3 ALA 4 ALA 7 -0.44445 4 ALA 5 ALA 7 -1.01990 5 ALA 5 ALA 8 -0.58898 6 ALA 6 ALA 8 -1.40166 7 ALA 6 ALA 9 -0.73115 8 ALA 7 ALA 9 -1.23666 9 ALA 8 ALA 10 -0.52250 10 ALA 18 ALA 20 -0.74033 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.82376 2 ALA 4 ALA 6 -1.25783 3 ALA 4 ALA 7 -0.44445 4 ALA 5 ALA 7 -1.01990 5 ALA 5 ALA 8 -0.58898 6 ALA 6 ALA 8 -1.40166 7 ALA 6 ALA 9 -0.73115 8 ALA 7 ALA 9 -1.23666 9 ALA 8 ALA 10 -0.52250 10 ALA 18 ALA 20 -0.74033 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 21 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 21 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 16 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 D 12 ALA 14 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.3708563170093 VDW energy between peptide-group centers: -20.6518938861886 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.86668 2 ALA 3 ALA 6 -0.36566 3 ALA 4 ALA 6 -1.29438 4 ALA 4 ALA 7 -0.46300 5 ALA 4 ALA 21 -0.39306 6 ALA 5 ALA 7 -1.04461 7 ALA 5 ALA 8 -0.44856 8 ALA 6 ALA 8 -1.13291 9 ALA 6 ALA 9 -0.42266 10 ALA 7 ALA 9 -0.90263 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.86668 2 ALA 3 ALA 6 -0.36566 3 ALA 4 ALA 6 -1.29438 4 ALA 4 ALA 7 -0.46300 5 ALA 4 ALA 21 -0.39306 6 ALA 5 ALA 7 -1.04461 7 ALA 5 ALA 8 -0.44856 8 ALA 6 ALA 8 -1.13291 9 ALA 6 ALA 9 -0.42266 10 ALA 7 ALA 9 -0.90263 Helix 1 3 9 UNRES seq: helix 4 10 Velocities reset to random values, time 3476.09 Momenta zeroed out, time 3476.09 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 4 ALA 20 9 ALA 4 ALA 21 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 5 ALA 16 14 ALA 5 ALA 17 15 ALA 6 ALA 8 16 ALA 6 ALA 9 17 ALA 7 ALA 9 18 ALA 7 ALA 10 19 ALA 8 ALA 10 20 ALA 9 ALA 11 21 ALA 9 ALA 14 22 D 12 ALA 14 23 ALA 17 ALA 19 24 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.1604640810103 VDW energy between peptide-group centers: -21.4690060198687 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.15121 2 ALA 3 ALA 6 -0.61335 3 ALA 4 ALA 6 -1.26605 4 ALA 4 ALA 7 -0.67153 5 ALA 4 ALA 21 -0.31475 6 ALA 5 ALA 7 -1.26021 7 ALA 5 ALA 8 -0.59418 8 ALA 6 ALA 8 -1.28335 9 ALA 6 ALA 9 -0.61700 10 ALA 7 ALA 9 -1.46534 11 ALA 8 ALA 10 -0.64001 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.15121 2 ALA 3 ALA 6 -0.61335 3 ALA 4 ALA 6 -1.26605 4 ALA 4 ALA 7 -0.67153 5 ALA 4 ALA 21 -0.31475 6 ALA 5 ALA 7 -1.26021 7 ALA 5 ALA 8 -0.59418 8 ALA 6 ALA 8 -1.28335 9 ALA 6 ALA 9 -0.61700 10 ALA 7 ALA 9 -1.46534 11 ALA 8 ALA 10 -0.64001 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 20 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 5 ALA 16 12 ALA 5 ALA 17 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 17 ALA 19 20 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.9083580299572 VDW energy between peptide-group centers: -21.1315847707904 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.10956 2 ALA 3 ALA 6 -0.53862 3 ALA 4 ALA 6 -1.20682 4 ALA 4 ALA 7 -0.53912 5 ALA 5 ALA 7 -1.14933 6 ALA 5 ALA 8 -0.44065 7 ALA 6 ALA 8 -1.12127 8 ALA 6 ALA 9 -0.60629 9 ALA 7 ALA 9 -1.06359 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.10956 2 ALA 3 ALA 6 -0.53862 3 ALA 4 ALA 6 -1.20682 4 ALA 4 ALA 7 -0.53912 5 ALA 5 ALA 7 -1.14933 6 ALA 5 ALA 8 -0.44065 7 ALA 6 ALA 8 -1.12127 8 ALA 6 ALA 9 -0.60629 9 ALA 7 ALA 9 -1.06359 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 19 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 18 6 ALA 3 ALA 19 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 19 10 ALA 4 ALA 20 11 ALA 5 ALA 7 12 ALA 5 ALA 8 13 ALA 5 ALA 17 14 ALA 5 ALA 18 15 ALA 6 ALA 8 16 ALA 6 ALA 9 17 ALA 7 ALA 9 18 ALA 8 ALA 10 19 ALA 9 ALA 11 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.2737603044154 VDW energy between peptide-group centers: -17.4258072477748 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.09480 2 ALA 3 ALA 6 -0.44657 3 ALA 4 ALA 6 -1.18650 4 ALA 4 ALA 7 -0.38492 5 ALA 5 ALA 7 -1.26260 6 ALA 5 ALA 8 -0.56791 7 ALA 6 ALA 8 -1.64917 8 ALA 6 ALA 9 -0.58390 9 ALA 7 ALA 9 -1.11378 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.09480 2 ALA 3 ALA 6 -0.44657 3 ALA 4 ALA 6 -1.18650 4 ALA 4 ALA 7 -0.38492 5 ALA 5 ALA 7 -1.26260 6 ALA 5 ALA 8 -0.56791 7 ALA 6 ALA 8 -1.64917 8 ALA 6 ALA 9 -0.58390 9 ALA 7 ALA 9 -1.11378 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 18 5 ALA 3 ALA 19 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 18 9 ALA 4 ALA 19 10 ALA 4 ALA 20 11 ALA 5 ALA 7 12 ALA 5 ALA 8 13 ALA 5 ALA 17 14 ALA 5 ALA 18 15 ALA 6 ALA 8 16 ALA 6 ALA 9 17 ALA 7 ALA 9 18 ALA 8 ALA 10 19 ALA 9 ALA 11 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.59099078811743 VDW energy between peptide-group centers: -21.1233070295512 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.02570 2 ALA 3 ALA 6 -0.42827 3 ALA 4 ALA 6 -1.27176 4 ALA 5 ALA 7 -0.71556 5 ALA 5 ALA 17 -0.32725 6 ALA 6 ALA 8 -1.00036 7 ALA 6 ALA 9 -0.31566 8 ALA 7 ALA 9 -0.82454 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.02570 2 ALA 3 ALA 6 -0.42827 3 ALA 4 ALA 6 -1.27176 4 ALA 5 ALA 7 -0.71556 5 ALA 5 ALA 17 -0.32725 6 ALA 6 ALA 8 -1.00036 7 ALA 6 ALA 9 -0.31566 8 ALA 7 ALA 9 -0.82454 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 18 3 ALA 2 ALA 19 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 18 7 ALA 3 ALA 19 8 ALA 4 ALA 6 9 ALA 4 ALA 7 10 ALA 4 ALA 18 11 ALA 4 ALA 19 12 ALA 5 ALA 7 13 ALA 5 ALA 8 14 ALA 5 ALA 16 15 ALA 5 ALA 17 16 ALA 5 ALA 18 17 ALA 6 ALA 8 18 ALA 6 ALA 9 19 ALA 7 ALA 9 20 ALA 8 ALA 10 21 ALA 9 ALA 11 22 ALA 13 ALA 15 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.2223279548163 VDW energy between peptide-group centers: -18.8253518829838 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.61348 2 ALA 3 ALA 6 -0.57762 3 ALA 4 ALA 6 -1.10765 4 ALA 4 ALA 7 -0.38681 5 ALA 5 ALA 7 -1.41544 6 ALA 5 ALA 8 -0.62280 7 ALA 6 ALA 8 -1.41507 8 ALA 6 ALA 9 -0.45674 9 ALA 7 ALA 9 -1.00541 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.61348 2 ALA 3 ALA 6 -0.57762 3 ALA 4 ALA 6 -1.10765 4 ALA 4 ALA 7 -0.38681 5 ALA 5 ALA 7 -1.41544 6 ALA 5 ALA 8 -0.62280 7 ALA 6 ALA 8 -1.41507 8 ALA 6 ALA 9 -0.45674 9 ALA 7 ALA 9 -1.00541 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 18 3 ALA 2 ALA 19 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 18 7 ALA 3 ALA 19 8 ALA 4 ALA 6 9 ALA 4 ALA 7 10 ALA 4 ALA 8 11 ALA 4 ALA 18 12 ALA 4 ALA 19 13 ALA 5 ALA 7 14 ALA 5 ALA 8 15 ALA 5 ALA 9 16 ALA 5 ALA 16 17 ALA 5 ALA 17 18 ALA 6 ALA 8 19 ALA 6 ALA 9 20 ALA 7 ALA 9 21 ALA 7 ALA 10 22 ALA 8 ALA 10 23 ALA 9 ALA 11 24 ALA 10 D 12 25 ALA 13 ALA 15 26 ALA 14 ALA 16 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.4024969289308 VDW energy between peptide-group centers: -23.1575086517054 Electrostatic contacts before pruning: 1 ALA 2 ALA 18 -0.31556 2 ALA 2 ALA 19 -0.33344 3 ALA 3 ALA 5 -1.23061 4 ALA 3 ALA 6 -0.44173 5 ALA 3 ALA 19 -0.32023 6 ALA 4 ALA 6 -1.16008 7 ALA 4 ALA 7 -0.52504 8 ALA 5 ALA 7 -1.15191 9 ALA 5 ALA 8 -0.56701 10 ALA 6 ALA 8 -1.15593 11 ALA 6 ALA 9 -0.68437 12 ALA 7 ALA 9 -1.20620 Electrostatic contacts after pruning: 1 ALA 2 ALA 19 -0.33344 2 ALA 3 ALA 5 -1.23061 3 ALA 3 ALA 6 -0.44173 4 ALA 4 ALA 6 -1.16008 5 ALA 4 ALA 7 -0.52504 6 ALA 5 ALA 7 -1.15191 7 ALA 5 ALA 8 -0.56701 8 ALA 6 ALA 8 -1.15593 9 ALA 6 ALA 9 -0.68437 10 ALA 7 ALA 9 -1.20620 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 18 3 ALA 2 ALA 19 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 3 ALA 18 8 ALA 3 ALA 19 9 ALA 4 ALA 6 10 ALA 4 ALA 7 11 ALA 4 ALA 8 12 ALA 4 ALA 18 13 ALA 4 ALA 19 14 ALA 5 ALA 7 15 ALA 5 ALA 8 16 ALA 5 ALA 9 17 ALA 5 ALA 16 18 ALA 5 ALA 17 19 ALA 6 ALA 8 20 ALA 6 ALA 9 21 ALA 7 ALA 9 22 ALA 8 ALA 10 23 ALA 9 ALA 11 24 ALA 13 ALA 15 25 ALA 14 ALA 16 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.3060543191431 VDW energy between peptide-group centers: -18.6642024213889 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.08726 2 ALA 3 ALA 6 -0.70004 3 ALA 4 ALA 6 -1.47005 4 ALA 4 ALA 7 -0.60210 5 ALA 5 ALA 7 -1.27619 6 ALA 5 ALA 8 -0.64743 7 ALA 5 ALA 16 -0.37174 8 ALA 6 ALA 8 -1.83855 9 ALA 6 ALA 9 -0.67660 10 ALA 7 ALA 9 -1.13538 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.08726 2 ALA 3 ALA 6 -0.70004 3 ALA 4 ALA 6 -1.47005 4 ALA 4 ALA 7 -0.60210 5 ALA 5 ALA 7 -1.27619 6 ALA 5 ALA 8 -0.64743 7 ALA 5 ALA 16 -0.37174 8 ALA 6 ALA 8 -1.83855 9 ALA 6 ALA 9 -0.67660 10 ALA 7 ALA 9 -1.13538 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 18 3 ALA 2 ALA 19 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 18 7 ALA 3 ALA 19 8 ALA 4 ALA 6 9 ALA 4 ALA 7 10 ALA 4 ALA 18 11 ALA 4 ALA 19 12 ALA 5 ALA 7 13 ALA 5 ALA 8 14 ALA 5 ALA 16 15 ALA 5 ALA 17 16 ALA 5 ALA 18 17 ALA 6 ALA 8 18 ALA 6 ALA 9 19 ALA 7 ALA 9 20 ALA 8 ALA 10 21 ALA 9 ALA 11 22 D 12 ALA 14 23 ALA 13 ALA 15 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.2102895654396 VDW energy between peptide-group centers: -18.3439124737633 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.24864 2 ALA 3 ALA 6 -0.68025 3 ALA 3 ALA 18 -0.30050 4 ALA 4 ALA 6 -1.55121 5 ALA 4 ALA 7 -0.48135 6 ALA 4 ALA 18 -0.34988 7 ALA 5 ALA 7 -1.27309 8 ALA 5 ALA 8 -0.53147 9 ALA 6 ALA 8 -1.47579 10 ALA 6 ALA 9 -0.40440 11 ALA 7 ALA 9 -1.04819 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.24864 2 ALA 3 ALA 6 -0.68025 3 ALA 4 ALA 6 -1.55121 4 ALA 4 ALA 7 -0.48135 5 ALA 4 ALA 18 -0.34988 6 ALA 5 ALA 7 -1.27309 7 ALA 5 ALA 8 -0.53147 8 ALA 6 ALA 8 -1.47579 9 ALA 6 ALA 9 -0.40440 10 ALA 7 ALA 9 -1.04819 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 19 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 18 6 ALA 3 ALA 19 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 4 ALA 18 11 ALA 4 ALA 19 12 ALA 5 ALA 7 13 ALA 5 ALA 8 14 ALA 6 ALA 8 15 ALA 6 ALA 9 16 ALA 7 ALA 9 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.4680517930860 VDW energy between peptide-group centers: -19.1597173812393 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.06171 2 ALA 3 ALA 6 -0.36825 3 ALA 4 ALA 6 -1.00826 4 ALA 4 ALA 7 -0.55025 5 ALA 5 ALA 7 -1.53608 6 ALA 5 ALA 8 -0.60707 7 ALA 6 ALA 8 -0.97216 8 ALA 7 ALA 9 -0.96313 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.06171 2 ALA 3 ALA 6 -0.36825 3 ALA 4 ALA 6 -1.00826 4 ALA 4 ALA 7 -0.55025 5 ALA 5 ALA 7 -1.53608 6 ALA 5 ALA 8 -0.60707 7 ALA 6 ALA 8 -0.97216 8 ALA 7 ALA 9 -0.96313 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 19 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 19 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 4 ALA 18 10 ALA 4 ALA 19 11 ALA 5 ALA 7 12 ALA 5 ALA 8 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 8 ALA 10 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 16 ALA 18 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.4081818644747 VDW energy between peptide-group centers: -19.1490771661349 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.88468 2 ALA 3 ALA 6 -0.30482 3 ALA 4 ALA 6 -1.34374 4 ALA 4 ALA 7 -0.72661 5 ALA 5 ALA 7 -1.41171 6 ALA 5 ALA 8 -0.73285 7 ALA 6 ALA 8 -1.25049 8 ALA 6 ALA 9 -0.32069 9 ALA 7 ALA 9 -0.82763 10 ALA 19 ALA 21 -0.75467 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.88468 2 ALA 3 ALA 6 -0.30482 3 ALA 4 ALA 6 -1.34374 4 ALA 4 ALA 7 -0.72661 5 ALA 5 ALA 7 -1.41171 6 ALA 5 ALA 8 -0.73285 7 ALA 6 ALA 8 -1.25049 8 ALA 6 ALA 9 -0.32069 9 ALA 7 ALA 9 -0.82763 10 ALA 19 ALA 21 -0.75467 Helix 1 3 9 UNRES seq: helix 4 10 Velocities reset to random values, time 3568.82 Momenta zeroed out, time 3568.82 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 18 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 16 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.35583781277379 VDW energy between peptide-group centers: -18.2372000101119 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.92357 2 ALA 3 ALA 6 -0.35611 3 ALA 4 ALA 6 -1.13340 4 ALA 4 ALA 7 -0.38734 5 ALA 5 ALA 7 -1.00162 6 ALA 5 ALA 8 -0.55801 7 ALA 6 ALA 8 -1.46476 8 ALA 7 ALA 9 -0.63187 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.92357 2 ALA 3 ALA 6 -0.35611 3 ALA 4 ALA 6 -1.13340 4 ALA 4 ALA 7 -0.38734 5 ALA 5 ALA 7 -1.00162 6 ALA 5 ALA 8 -0.55801 7 ALA 6 ALA 8 -1.46476 8 ALA 7 ALA 9 -0.63187 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 4 ALA 18 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 13 ALA 15 17 ALA 18 ALA 20 18 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.56705475173294 VDW energy between peptide-group centers: -18.0861637625614 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.86915 2 ALA 3 ALA 6 -0.31904 3 ALA 4 ALA 6 -1.02540 4 ALA 4 ALA 7 -0.39819 5 ALA 5 ALA 7 -1.09820 6 ALA 5 ALA 8 -0.73161 7 ALA 6 ALA 8 -1.51873 8 ALA 6 ALA 9 -0.34954 9 ALA 7 ALA 9 -0.70992 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.86915 2 ALA 3 ALA 6 -0.31904 3 ALA 4 ALA 6 -1.02540 4 ALA 4 ALA 7 -0.39819 5 ALA 5 ALA 7 -1.09820 6 ALA 5 ALA 8 -0.73161 7 ALA 6 ALA 8 -1.51873 8 ALA 6 ALA 9 -0.34954 9 ALA 7 ALA 9 -0.70992 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 4 ALA 18 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.0737453191944 VDW energy between peptide-group centers: -18.6954531628230 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.86264 2 ALA 4 ALA 6 -0.77309 3 ALA 4 ALA 7 -0.45065 4 ALA 5 ALA 7 -1.57397 5 ALA 5 ALA 8 -0.74745 6 ALA 6 ALA 8 -1.11808 7 ALA 6 ALA 9 -0.35871 8 ALA 7 ALA 9 -1.01685 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.86264 2 ALA 4 ALA 6 -0.77309 3 ALA 4 ALA 7 -0.45065 4 ALA 5 ALA 7 -1.57397 5 ALA 5 ALA 8 -0.74745 6 ALA 6 ALA 8 -1.11808 7 ALA 6 ALA 9 -0.35871 8 ALA 7 ALA 9 -1.01685 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 18 3 ALA 2 ALA 19 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 18 7 ALA 3 ALA 19 8 ALA 4 ALA 6 9 ALA 4 ALA 7 10 ALA 4 ALA 18 11 ALA 4 ALA 19 12 ALA 5 ALA 7 13 ALA 5 ALA 8 14 ALA 5 ALA 16 15 ALA 6 ALA 8 16 ALA 6 ALA 9 17 ALA 7 ALA 9 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 9 ALA 11 21 ALA 9 D 12 22 ALA 11 ALA 13 23 D 12 ALA 14 24 ALA 13 ALA 15 25 ALA 16 ALA 18 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.4269959832820 VDW energy between peptide-group centers: -20.1955062362556 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.73753 2 ALA 4 ALA 6 -1.28614 3 ALA 4 ALA 7 -0.49097 4 ALA 5 ALA 7 -1.27104 5 ALA 5 ALA 8 -0.39154 6 ALA 6 ALA 8 -1.18829 7 ALA 7 ALA 9 -0.73680 8 ALA 19 ALA 21 -0.70190 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.73753 2 ALA 4 ALA 6 -1.28614 3 ALA 4 ALA 7 -0.49097 4 ALA 5 ALA 7 -1.27104 5 ALA 5 ALA 8 -0.39154 6 ALA 6 ALA 8 -1.18829 7 ALA 7 ALA 9 -0.73680 8 ALA 19 ALA 21 -0.70190 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 18 3 ALA 2 ALA 19 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 3 ALA 18 8 ALA 3 ALA 19 9 ALA 4 ALA 6 10 ALA 4 ALA 7 11 ALA 4 ALA 18 12 ALA 4 ALA 19 13 ALA 5 ALA 7 14 ALA 5 ALA 8 15 ALA 6 ALA 8 16 ALA 6 ALA 9 17 ALA 7 ALA 9 18 ALA 8 ALA 10 19 ALA 9 ALA 11 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 16 ALA 18 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.6561747580606 VDW energy between peptide-group centers: -20.2116344436866 Electrostatic contacts before pruning: 1 ALA 2 ALA 18 -0.41066 2 ALA 2 ALA 19 -0.31933 3 ALA 3 ALA 5 -1.19034 4 ALA 3 ALA 6 -0.61751 5 ALA 3 ALA 18 -0.31369 6 ALA 3 ALA 19 -0.43575 7 ALA 4 ALA 6 -1.31120 8 ALA 4 ALA 7 -0.62154 9 ALA 4 ALA 19 -0.33345 10 ALA 5 ALA 7 -1.41554 11 ALA 5 ALA 8 -0.53476 12 ALA 6 ALA 8 -1.26469 Electrostatic contacts after pruning: 1 ALA 2 ALA 18 -0.41066 2 ALA 3 ALA 5 -1.19034 3 ALA 3 ALA 6 -0.61751 4 ALA 3 ALA 19 -0.43575 5 ALA 4 ALA 6 -1.31120 6 ALA 4 ALA 7 -0.62154 7 ALA 5 ALA 7 -1.41554 8 ALA 5 ALA 8 -0.53476 9 ALA 6 ALA 8 -1.26469 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 18 3 ALA 2 ALA 19 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 3 ALA 18 8 ALA 3 ALA 19 9 ALA 4 ALA 6 10 ALA 4 ALA 7 11 ALA 4 ALA 8 12 ALA 4 ALA 18 13 ALA 4 ALA 19 14 ALA 5 ALA 7 15 ALA 5 ALA 8 16 ALA 6 ALA 8 17 ALA 6 ALA 9 18 ALA 7 ALA 9 19 ALA 8 ALA 10 20 ALA 9 ALA 11 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.1724065572594 VDW energy between peptide-group centers: -21.0380641391183 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.05249 2 ALA 3 ALA 6 -0.57643 3 ALA 3 ALA 19 -0.33410 4 ALA 4 ALA 6 -1.16203 5 ALA 4 ALA 7 -0.67182 6 ALA 4 ALA 19 -0.35733 7 ALA 5 ALA 7 -1.20693 8 ALA 5 ALA 8 -0.55573 9 ALA 6 ALA 8 -1.17731 10 ALA 6 ALA 9 -0.35531 11 ALA 7 ALA 9 -0.91990 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.05249 2 ALA 3 ALA 6 -0.57643 3 ALA 4 ALA 6 -1.16203 4 ALA 4 ALA 7 -0.67182 5 ALA 4 ALA 19 -0.35733 6 ALA 5 ALA 7 -1.20693 7 ALA 5 ALA 8 -0.55573 8 ALA 6 ALA 8 -1.17731 9 ALA 6 ALA 9 -0.35531 10 ALA 7 ALA 9 -0.91990 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 18 3 ALA 2 ALA 19 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 18 7 ALA 3 ALA 19 8 ALA 4 ALA 6 9 ALA 4 ALA 7 10 ALA 4 ALA 18 11 ALA 4 ALA 19 12 ALA 5 ALA 7 13 ALA 5 ALA 8 14 ALA 5 ALA 9 15 ALA 5 ALA 18 16 ALA 6 ALA 8 17 ALA 6 ALA 9 18 ALA 7 ALA 9 19 ALA 8 ALA 10 20 ALA 9 ALA 11 21 ALA 13 ALA 15 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.0390712343692 VDW energy between peptide-group centers: -19.7950675386943 Electrostatic contacts before pruning: 1 ALA 2 ALA 19 -0.32824 2 ALA 3 ALA 5 -1.19061 3 ALA 3 ALA 6 -0.39395 4 ALA 3 ALA 18 -0.40308 5 ALA 3 ALA 19 -0.42165 6 ALA 4 ALA 6 -1.21983 7 ALA 4 ALA 7 -0.45442 8 ALA 4 ALA 19 -0.44822 9 ALA 5 ALA 7 -1.35754 10 ALA 5 ALA 8 -0.65034 11 ALA 6 ALA 8 -1.44446 12 ALA 6 ALA 9 -0.80217 13 ALA 7 ALA 9 -1.35152 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.19061 2 ALA 3 ALA 6 -0.39395 3 ALA 3 ALA 18 -0.40308 4 ALA 4 ALA 6 -1.21983 5 ALA 4 ALA 7 -0.45442 6 ALA 4 ALA 19 -0.44822 7 ALA 5 ALA 7 -1.35754 8 ALA 5 ALA 8 -0.65034 9 ALA 6 ALA 8 -1.44446 10 ALA 6 ALA 9 -0.80217 11 ALA 7 ALA 9 -1.35152 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 19 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 18 8 ALA 4 ALA 19 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 D 12 ALA 14 17 ALA 13 ALA 15 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.13513700476735 VDW energy between peptide-group centers: -17.5496574205029 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.03761 2 ALA 3 ALA 6 -0.30656 3 ALA 4 ALA 6 -0.81394 4 ALA 4 ALA 19 -0.41177 5 ALA 5 ALA 7 -0.79656 6 ALA 5 ALA 8 -0.38358 7 ALA 6 ALA 8 -1.53214 8 ALA 6 ALA 9 -0.53977 9 ALA 7 ALA 9 -0.89159 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.03761 2 ALA 3 ALA 6 -0.30656 3 ALA 4 ALA 6 -0.81394 4 ALA 4 ALA 19 -0.41177 5 ALA 5 ALA 7 -0.79656 6 ALA 5 ALA 8 -0.38358 7 ALA 6 ALA 8 -1.53214 8 ALA 6 ALA 9 -0.53977 9 ALA 7 ALA 9 -0.89159 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 19 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 9 D 12 15 ALA 10 D 12 16 D 12 ALA 14 17 ALA 13 ALA 15 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.11598622357238 VDW energy between peptide-group centers: -18.0940106775838 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.14712 2 ALA 3 ALA 6 -0.43660 3 ALA 4 ALA 6 -1.01242 4 ALA 5 ALA 7 -0.90507 5 ALA 5 ALA 8 -0.34840 6 ALA 6 ALA 8 -1.29688 7 ALA 6 ALA 9 -0.33604 8 ALA 7 ALA 9 -0.87331 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.14712 2 ALA 3 ALA 6 -0.43660 3 ALA 4 ALA 6 -1.01242 4 ALA 5 ALA 7 -0.90507 5 ALA 5 ALA 8 -0.34840 6 ALA 6 ALA 8 -1.29688 7 ALA 6 ALA 9 -0.33604 8 ALA 7 ALA 9 -0.87331 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 19 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 18 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 10 D 12 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 14 ALA 16 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0217806583972 VDW energy between peptide-group centers: -15.7287674477866 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.50496 2 ALA 3 ALA 6 -0.48463 3 ALA 4 ALA 6 -1.12424 4 ALA 4 ALA 7 -0.61329 5 ALA 5 ALA 7 -1.81696 6 ALA 5 ALA 8 -0.67707 7 ALA 6 ALA 8 -1.13002 8 ALA 6 ALA 9 -0.33662 9 ALA 7 ALA 9 -1.23745 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.50496 2 ALA 3 ALA 6 -0.48463 3 ALA 4 ALA 6 -1.12424 4 ALA 4 ALA 7 -0.61329 5 ALA 5 ALA 7 -1.81696 6 ALA 5 ALA 8 -0.67707 7 ALA 6 ALA 8 -1.13002 8 ALA 6 ALA 9 -0.33662 9 ALA 7 ALA 9 -1.23745 Helix 1 3 9 UNRES seq: helix 4 10 Velocities reset to random values, time 3662.72 Momenta zeroed out, time 3662.72 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 5 ALA 17 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 13 ALA 15 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0599756517685 VDW energy between peptide-group centers: -19.4284910668861 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.06857 2 ALA 3 ALA 6 -0.65862 3 ALA 4 ALA 6 -1.37746 4 ALA 4 ALA 7 -0.80317 5 ALA 5 ALA 7 -1.24533 6 ALA 5 ALA 8 -0.70224 7 ALA 6 ALA 8 -1.28976 8 ALA 6 ALA 9 -0.47791 9 ALA 7 ALA 9 -0.92244 10 ALA 8 ALA 10 -0.66715 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.06857 2 ALA 3 ALA 6 -0.65862 3 ALA 4 ALA 6 -1.37746 4 ALA 4 ALA 7 -0.80317 5 ALA 5 ALA 7 -1.24533 6 ALA 5 ALA 8 -0.70224 7 ALA 6 ALA 8 -1.28976 8 ALA 6 ALA 9 -0.47791 9 ALA 7 ALA 9 -0.92244 10 ALA 8 ALA 10 -0.66715 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 9 ALA 13 18 ALA 10 D 12 19 ALA 10 ALA 13 20 ALA 13 ALA 15 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.6718092134007 VDW energy between peptide-group centers: -17.6199469326416 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.34143 2 ALA 3 ALA 6 -0.42266 3 ALA 4 ALA 6 -0.97891 4 ALA 4 ALA 7 -0.57675 5 ALA 5 ALA 7 -1.53727 6 ALA 5 ALA 8 -0.49624 7 ALA 6 ALA 8 -0.87496 8 ALA 7 ALA 9 -0.94583 9 ALA 8 ALA 10 -0.86069 10 ALA 9 ALA 13 -0.31417 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.34143 2 ALA 3 ALA 6 -0.42266 3 ALA 4 ALA 6 -0.97891 4 ALA 4 ALA 7 -0.57675 5 ALA 5 ALA 7 -1.53727 6 ALA 5 ALA 8 -0.49624 7 ALA 6 ALA 8 -0.87496 8 ALA 7 ALA 9 -0.94583 9 ALA 8 ALA 10 -0.86069 10 ALA 9 ALA 13 -0.31417 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 9 ALA 13 16 ALA 9 ALA 14 17 ALA 10 D 12 18 ALA 10 ALA 13 19 ALA 11 ALA 13 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.64774392434018 VDW energy between peptide-group centers: -16.5954424569922 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.64617 2 ALA 3 ALA 5 -0.85112 3 ALA 3 ALA 6 -0.39215 4 ALA 4 ALA 6 -1.57148 5 ALA 4 ALA 7 -0.45420 6 ALA 5 ALA 7 -1.03338 7 ALA 6 ALA 8 -0.99400 8 ALA 7 ALA 9 -0.86941 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.64617 2 ALA 3 ALA 5 -0.85112 3 ALA 3 ALA 6 -0.39215 4 ALA 4 ALA 6 -1.57148 5 ALA 4 ALA 7 -0.45420 6 ALA 5 ALA 7 -1.03338 7 ALA 6 ALA 8 -0.99400 8 ALA 7 ALA 9 -0.86941 Helix 1 2 8 UNRES seq: helix 3 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 13 15 ALA 9 ALA 14 16 ALA 11 ALA 13 17 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.00606723859375 VDW energy between peptide-group centers: -16.8165432254479 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.86942 2 ALA 3 ALA 5 -0.83074 3 ALA 3 ALA 6 -0.32115 4 ALA 4 ALA 6 -1.18259 5 ALA 4 ALA 7 -0.36957 6 ALA 5 ALA 7 -0.84635 7 ALA 6 ALA 8 -0.91022 8 ALA 7 ALA 9 -1.09495 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.86942 2 ALA 3 ALA 5 -0.83074 3 ALA 3 ALA 6 -0.32115 4 ALA 4 ALA 6 -1.18259 5 ALA 4 ALA 7 -0.36957 6 ALA 5 ALA 7 -0.84635 7 ALA 6 ALA 8 -0.91022 8 ALA 7 ALA 9 -1.09495 Helix 1 2 8 UNRES seq: helix 3 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 ALA 14 17 ALA 10 D 12 18 ALA 10 ALA 13 19 ALA 11 ALA 13 20 ALA 15 ALA 17 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.1875233548611 VDW energy between peptide-group centers: -17.0146236933301 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.75375 2 ALA 3 ALA 5 -1.28882 3 ALA 3 ALA 6 -0.59626 4 ALA 4 ALA 6 -1.40180 5 ALA 4 ALA 7 -0.59372 6 ALA 5 ALA 7 -1.12147 7 ALA 5 ALA 8 -0.35636 8 ALA 6 ALA 8 -0.97132 9 ALA 6 ALA 9 -0.47311 10 ALA 7 ALA 9 -1.28938 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.75375 2 ALA 3 ALA 5 -1.28882 3 ALA 3 ALA 6 -0.59626 4 ALA 4 ALA 6 -1.40180 5 ALA 4 ALA 7 -0.59372 6 ALA 5 ALA 7 -1.12147 7 ALA 5 ALA 8 -0.35636 8 ALA 6 ALA 8 -0.97132 9 ALA 6 ALA 9 -0.47311 10 ALA 7 ALA 9 -1.28938 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 ALA 14 19 ALA 10 D 12 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.3702061978699 VDW energy between peptide-group centers: -16.6819830550052 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52299 2 ALA 3 ALA 5 -1.41693 3 ALA 3 ALA 6 -0.74514 4 ALA 4 ALA 6 -1.30469 5 ALA 4 ALA 7 -0.59748 6 ALA 5 ALA 7 -1.41009 7 ALA 5 ALA 8 -0.82341 8 ALA 6 ALA 8 -1.62381 9 ALA 6 ALA 9 -0.68960 10 ALA 7 ALA 9 -1.12772 11 ALA 8 ALA 10 -0.81017 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52299 2 ALA 3 ALA 5 -1.41693 3 ALA 3 ALA 6 -0.74514 4 ALA 4 ALA 6 -1.30469 5 ALA 4 ALA 7 -0.59748 6 ALA 5 ALA 7 -1.41009 7 ALA 5 ALA 8 -0.82341 8 ALA 6 ALA 8 -1.62381 9 ALA 6 ALA 9 -0.68960 10 ALA 7 ALA 9 -1.12772 11 ALA 8 ALA 10 -0.81017 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 ALA 13 16 ALA 11 ALA 13 17 ALA 15 ALA 17 18 ALA 16 ALA 18 19 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.1595664983903 VDW energy between peptide-group centers: -19.2172038715457 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.59530 2 ALA 3 ALA 5 -1.08443 3 ALA 3 ALA 6 -0.40951 4 ALA 4 ALA 6 -0.95871 5 ALA 4 ALA 7 -0.47213 6 ALA 5 ALA 7 -1.24101 7 ALA 5 ALA 8 -0.48363 8 ALA 6 ALA 8 -1.10317 9 ALA 6 ALA 9 -0.53013 10 ALA 7 ALA 9 -1.29250 11 ALA 7 ALA 10 -0.31539 12 ALA 8 ALA 10 -0.65939 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.59530 2 ALA 3 ALA 5 -1.08443 3 ALA 3 ALA 6 -0.40951 4 ALA 4 ALA 6 -0.95871 5 ALA 4 ALA 7 -0.47213 6 ALA 5 ALA 7 -1.24101 7 ALA 5 ALA 8 -0.48363 8 ALA 6 ALA 8 -1.10317 9 ALA 6 ALA 9 -0.53013 10 ALA 7 ALA 9 -1.29250 11 ALA 7 ALA 10 -0.31539 12 ALA 8 ALA 10 -0.65939 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 15 ALA 17 21 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.7485270152317 VDW energy between peptide-group centers: -13.5333578292044 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.10475 2 ALA 2 ALA 5 -0.44588 3 ALA 3 ALA 5 -1.23896 4 ALA 3 ALA 6 -0.81121 5 ALA 4 ALA 6 -1.90365 6 ALA 4 ALA 7 -0.81552 7 ALA 5 ALA 7 -1.23651 8 ALA 5 ALA 8 -0.53514 9 ALA 6 ALA 8 -1.43446 10 ALA 6 ALA 9 -0.67740 11 ALA 7 ALA 9 -1.65391 12 ALA 7 ALA 10 -0.31597 13 ALA 8 ALA 10 -0.79545 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.10475 2 ALA 2 ALA 5 -0.44588 3 ALA 3 ALA 5 -1.23896 4 ALA 3 ALA 6 -0.81121 5 ALA 4 ALA 6 -1.90365 6 ALA 4 ALA 7 -0.81552 7 ALA 5 ALA 7 -1.23651 8 ALA 5 ALA 8 -0.53514 9 ALA 6 ALA 8 -1.43446 10 ALA 6 ALA 9 -0.67740 11 ALA 7 ALA 9 -1.65391 12 ALA 7 ALA 10 -0.31597 13 ALA 8 ALA 10 -0.79545 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 9 ALA 14 18 ALA 11 ALA 13 19 ALA 15 ALA 17 20 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.5277325755619 VDW energy between peptide-group centers: -17.1851138175638 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.17199 2 ALA 3 ALA 6 -0.37425 3 ALA 4 ALA 6 -0.95659 4 ALA 4 ALA 7 -0.48790 5 ALA 5 ALA 7 -1.56700 6 ALA 5 ALA 8 -0.78065 7 ALA 6 ALA 8 -1.23227 8 ALA 6 ALA 9 -0.55857 9 ALA 7 ALA 9 -1.10727 10 ALA 8 ALA 10 -0.81992 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.17199 2 ALA 3 ALA 6 -0.37425 3 ALA 4 ALA 6 -0.95659 4 ALA 4 ALA 7 -0.48790 5 ALA 5 ALA 7 -1.56700 6 ALA 5 ALA 8 -0.78065 7 ALA 6 ALA 8 -1.23227 8 ALA 6 ALA 9 -0.55857 9 ALA 7 ALA 9 -1.10727 10 ALA 8 ALA 10 -0.81992 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 ALA 14 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0378006152211 VDW energy between peptide-group centers: -16.7980868074615 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.18947 2 ALA 3 ALA 6 -0.76626 3 ALA 4 ALA 6 -1.55332 4 ALA 4 ALA 7 -0.59787 5 ALA 5 ALA 7 -1.08179 6 ALA 5 ALA 8 -0.58742 7 ALA 6 ALA 8 -1.48656 8 ALA 6 ALA 9 -0.57221 9 ALA 7 ALA 9 -1.08337 10 ALA 8 ALA 10 -0.72940 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.18947 2 ALA 3 ALA 6 -0.76626 3 ALA 4 ALA 6 -1.55332 4 ALA 4 ALA 7 -0.59787 5 ALA 5 ALA 7 -1.08179 6 ALA 5 ALA 8 -0.58742 7 ALA 6 ALA 8 -1.48656 8 ALA 6 ALA 9 -0.57221 9 ALA 7 ALA 9 -1.08337 10 ALA 8 ALA 10 -0.72940 Helix 1 3 10 UNRES seq: helix 4 11 Velocities reset to random values, time 3754.27 Momenta zeroed out, time 3754.27 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 ALA 13 17 ALA 9 ALA 14 18 ALA 10 ALA 13 19 ALA 11 ALA 13 20 ALA 16 ALA 18 21 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.95945636807762 VDW energy between peptide-group centers: -17.7578681937604 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.95724 2 ALA 3 ALA 6 -0.46083 3 ALA 4 ALA 6 -1.25782 4 ALA 4 ALA 7 -0.58510 5 ALA 5 ALA 7 -1.25992 6 ALA 5 ALA 8 -0.33619 7 ALA 6 ALA 8 -0.89798 8 ALA 6 ALA 9 -0.38532 9 ALA 7 ALA 9 -1.11857 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.95724 2 ALA 3 ALA 6 -0.46083 3 ALA 4 ALA 6 -1.25782 4 ALA 4 ALA 7 -0.58510 5 ALA 5 ALA 7 -1.25992 6 ALA 5 ALA 8 -0.33619 7 ALA 6 ALA 8 -0.89798 8 ALA 6 ALA 9 -0.38532 9 ALA 7 ALA 9 -1.11857 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 ALA 13 17 ALA 9 ALA 14 18 ALA 10 D 12 19 ALA 10 ALA 13 20 ALA 11 ALA 13 21 D 12 ALA 14 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.5363049705972 VDW energy between peptide-group centers: -16.9338464019501 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60273 2 ALA 3 ALA 5 -1.63887 3 ALA 3 ALA 6 -0.71068 4 ALA 4 ALA 6 -1.26741 5 ALA 4 ALA 7 -0.49303 6 ALA 5 ALA 7 -1.17467 7 ALA 5 ALA 8 -0.47851 8 ALA 6 ALA 8 -1.26078 9 ALA 6 ALA 9 -0.58411 10 ALA 7 ALA 9 -1.28153 11 ALA 8 ALA 10 -0.52591 12 ALA 10 ALA 13 -0.32856 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60273 2 ALA 3 ALA 5 -1.63887 3 ALA 3 ALA 6 -0.71068 4 ALA 4 ALA 6 -1.26741 5 ALA 4 ALA 7 -0.49303 6 ALA 5 ALA 7 -1.17467 7 ALA 5 ALA 8 -0.47851 8 ALA 6 ALA 8 -1.26078 9 ALA 6 ALA 9 -0.58411 10 ALA 7 ALA 9 -1.28153 11 ALA 8 ALA 10 -0.52591 12 ALA 10 ALA 13 -0.32856 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 ALA 13 19 ALA 9 ALA 14 20 ALA 10 D 12 21 ALA 10 ALA 13 22 ALA 10 ALA 14 23 ALA 11 ALA 13 24 ALA 15 ALA 17 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.3700459048529 VDW energy between peptide-group centers: -16.8048584963611 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.73220 2 ALA 3 ALA 6 -0.85679 3 ALA 4 ALA 6 -1.23222 4 ALA 4 ALA 7 -0.60827 5 ALA 5 ALA 7 -1.42536 6 ALA 5 ALA 8 -0.93954 7 ALA 6 ALA 8 -1.47139 8 ALA 6 ALA 9 -0.71702 9 ALA 7 ALA 9 -1.27587 10 ALA 10 ALA 13 -0.88346 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.73220 2 ALA 3 ALA 6 -0.85679 3 ALA 4 ALA 6 -1.23222 4 ALA 4 ALA 7 -0.60827 5 ALA 5 ALA 7 -1.42536 6 ALA 5 ALA 8 -0.93954 7 ALA 6 ALA 8 -1.47139 8 ALA 6 ALA 9 -0.71702 9 ALA 7 ALA 9 -1.27587 10 ALA 10 ALA 13 -0.88346 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 13 18 ALA 9 ALA 14 19 ALA 10 ALA 13 20 ALA 10 ALA 14 21 ALA 11 ALA 13 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.4845322204448 VDW energy between peptide-group centers: -17.0633772762980 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.67391 2 ALA 3 ALA 5 -1.20739 3 ALA 3 ALA 6 -0.70933 4 ALA 4 ALA 6 -1.51302 5 ALA 4 ALA 7 -0.76602 6 ALA 5 ALA 7 -1.34909 7 ALA 5 ALA 8 -0.73138 8 ALA 6 ALA 8 -1.48148 9 ALA 6 ALA 9 -0.78454 10 ALA 7 ALA 9 -1.30827 11 ALA 9 ALA 14 -0.30239 12 ALA 10 ALA 13 -0.38636 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.67391 2 ALA 3 ALA 5 -1.20739 3 ALA 3 ALA 6 -0.70933 4 ALA 4 ALA 6 -1.51302 5 ALA 4 ALA 7 -0.76602 6 ALA 5 ALA 7 -1.34909 7 ALA 5 ALA 8 -0.73138 8 ALA 6 ALA 8 -1.48148 9 ALA 6 ALA 9 -0.78454 10 ALA 7 ALA 9 -1.30827 11 ALA 9 ALA 14 -0.30239 12 ALA 10 ALA 13 -0.38636 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 9 ALA 13 16 ALA 9 ALA 14 17 ALA 10 D 12 18 ALA 10 ALA 13 19 ALA 11 ALA 13 20 ALA 17 ALA 19 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.3469234864370 VDW energy between peptide-group centers: -17.5347870584915 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.78316 2 ALA 3 ALA 5 -1.18468 3 ALA 3 ALA 6 -0.42032 4 ALA 4 ALA 6 -1.15510 5 ALA 4 ALA 7 -0.46397 6 ALA 5 ALA 7 -1.30221 7 ALA 5 ALA 8 -0.39105 8 ALA 6 ALA 8 -1.13563 9 ALA 6 ALA 9 -0.42224 10 ALA 7 ALA 9 -1.38317 11 ALA 10 ALA 13 -0.30209 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.78316 2 ALA 3 ALA 5 -1.18468 3 ALA 3 ALA 6 -0.42032 4 ALA 4 ALA 6 -1.15510 5 ALA 4 ALA 7 -0.46397 6 ALA 5 ALA 7 -1.30221 7 ALA 5 ALA 8 -0.39105 8 ALA 6 ALA 8 -1.13563 9 ALA 6 ALA 9 -0.42224 10 ALA 7 ALA 9 -1.38317 11 ALA 10 ALA 13 -0.30209 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 9 ALA 13 16 ALA 9 ALA 14 17 ALA 10 D 12 18 ALA 10 ALA 13 19 ALA 10 ALA 14 20 ALA 11 ALA 13 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.1674523929138 VDW energy between peptide-group centers: -19.2559238839674 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.68580 2 ALA 3 ALA 5 -1.53238 3 ALA 3 ALA 6 -0.63995 4 ALA 4 ALA 6 -1.18117 5 ALA 4 ALA 7 -0.40580 6 ALA 5 ALA 7 -1.05723 7 ALA 5 ALA 8 -0.61515 8 ALA 6 ALA 8 -1.27303 9 ALA 6 ALA 9 -0.39752 10 ALA 7 ALA 9 -0.80335 11 ALA 9 ALA 14 -0.40381 12 ALA 10 ALA 13 -0.97177 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.68580 2 ALA 3 ALA 5 -1.53238 3 ALA 3 ALA 6 -0.63995 4 ALA 4 ALA 6 -1.18117 5 ALA 4 ALA 7 -0.40580 6 ALA 5 ALA 7 -1.05723 7 ALA 5 ALA 8 -0.61515 8 ALA 6 ALA 8 -1.27303 9 ALA 6 ALA 9 -0.39752 10 ALA 7 ALA 9 -0.80335 11 ALA 9 ALA 14 -0.40381 12 ALA 10 ALA 13 -0.97177 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 8 ALA 10 16 ALA 9 ALA 13 17 ALA 9 ALA 14 18 ALA 10 D 12 19 ALA 10 ALA 13 20 ALA 11 ALA 13 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.0047723044097 VDW energy between peptide-group centers: -14.9723066624132 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60755 2 ALA 3 ALA 5 -1.28995 3 ALA 3 ALA 6 -0.57064 4 ALA 4 ALA 6 -1.15827 5 ALA 4 ALA 7 -0.72205 6 ALA 5 ALA 7 -1.62423 7 ALA 5 ALA 8 -1.08091 8 ALA 6 ALA 8 -1.64455 9 ALA 6 ALA 9 -0.56968 10 ALA 7 ALA 9 -1.12710 11 ALA 10 ALA 13 -0.35817 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60755 2 ALA 3 ALA 5 -1.28995 3 ALA 3 ALA 6 -0.57064 4 ALA 4 ALA 6 -1.15827 5 ALA 4 ALA 7 -0.72205 6 ALA 5 ALA 7 -1.62423 7 ALA 5 ALA 8 -1.08091 8 ALA 6 ALA 8 -1.64455 9 ALA 6 ALA 9 -0.56968 10 ALA 7 ALA 9 -1.12710 11 ALA 10 ALA 13 -0.35817 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 ALA 13 17 ALA 9 ALA 14 18 ALA 10 D 12 19 ALA 10 ALA 13 20 ALA 11 ALA 13 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.4436813728615 VDW energy between peptide-group centers: -18.2906909390755 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.98942 2 ALA 2 ALA 5 -0.36817 3 ALA 3 ALA 5 -1.14640 4 ALA 3 ALA 6 -0.71461 5 ALA 4 ALA 6 -1.60707 6 ALA 4 ALA 7 -0.57115 7 ALA 5 ALA 7 -1.03262 8 ALA 5 ALA 8 -0.33890 9 ALA 6 ALA 8 -1.12159 10 ALA 7 ALA 9 -0.83622 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.98942 2 ALA 2 ALA 5 -0.36817 3 ALA 3 ALA 5 -1.14640 4 ALA 3 ALA 6 -0.71461 5 ALA 4 ALA 6 -1.60707 6 ALA 4 ALA 7 -0.57115 7 ALA 5 ALA 7 -1.03262 8 ALA 5 ALA 8 -0.33890 9 ALA 6 ALA 8 -1.12159 10 ALA 7 ALA 9 -0.83622 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 9 ALA 13 15 ALA 9 ALA 14 16 ALA 10 D 12 17 ALA 10 ALA 13 18 ALA 11 ALA 13 19 ALA 16 ALA 18 20 ALA 17 ALA 19 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.9437211611147 VDW energy between peptide-group centers: -17.8486150845902 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.65135 2 ALA 3 ALA 5 -1.59314 3 ALA 3 ALA 6 -0.56940 4 ALA 4 ALA 6 -1.00296 5 ALA 4 ALA 7 -0.43931 6 ALA 5 ALA 7 -1.42402 7 ALA 5 ALA 8 -0.49459 8 ALA 6 ALA 8 -1.08340 9 ALA 6 ALA 9 -0.52889 10 ALA 7 ALA 9 -1.30781 11 ALA 10 ALA 13 -0.45841 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.65135 2 ALA 3 ALA 5 -1.59314 3 ALA 3 ALA 6 -0.56940 4 ALA 4 ALA 6 -1.00296 5 ALA 4 ALA 7 -0.43931 6 ALA 5 ALA 7 -1.42402 7 ALA 5 ALA 8 -0.49459 8 ALA 6 ALA 8 -1.08340 9 ALA 6 ALA 9 -0.52889 10 ALA 7 ALA 9 -1.30781 11 ALA 10 ALA 13 -0.45841 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 ALA 13 17 ALA 9 ALA 14 18 ALA 10 D 12 19 ALA 10 ALA 13 20 ALA 11 ALA 13 21 D 12 ALA 14 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0838105623584 VDW energy between peptide-group centers: -19.0964231442992 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.58540 2 ALA 3 ALA 5 -1.33377 3 ALA 3 ALA 6 -0.62681 4 ALA 4 ALA 6 -1.14147 5 ALA 4 ALA 7 -0.39638 6 ALA 5 ALA 7 -1.02128 7 ALA 5 ALA 8 -0.55381 8 ALA 6 ALA 8 -1.47304 9 ALA 6 ALA 9 -0.88996 10 ALA 7 ALA 9 -1.20271 11 ALA 10 ALA 13 -0.42498 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.58540 2 ALA 3 ALA 5 -1.33377 3 ALA 3 ALA 6 -0.62681 4 ALA 4 ALA 6 -1.14147 5 ALA 4 ALA 7 -0.39638 6 ALA 5 ALA 7 -1.02128 7 ALA 5 ALA 8 -0.55381 8 ALA 6 ALA 8 -1.47304 9 ALA 6 ALA 9 -0.88996 10 ALA 7 ALA 9 -1.20271 11 ALA 10 ALA 13 -0.42498 Helix 1 3 9 UNRES seq: helix 4 10 Velocities reset to random values, time 3846.24 Momenta zeroed out, time 3846.24 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 2 ALA 17 5 ALA 3 ALA 5 6 ALA 3 ALA 6 7 ALA 3 ALA 7 8 ALA 4 ALA 6 9 ALA 4 ALA 7 10 ALA 4 ALA 8 11 ALA 5 ALA 7 12 ALA 5 ALA 8 13 ALA 5 ALA 9 14 ALA 6 ALA 8 15 ALA 6 ALA 9 16 ALA 7 ALA 9 17 ALA 7 ALA 10 18 ALA 8 ALA 10 19 ALA 9 ALA 13 20 ALA 9 ALA 14 21 ALA 10 D 12 22 ALA 10 ALA 13 23 ALA 11 ALA 13 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.9917930991469 VDW energy between peptide-group centers: -23.0708589845643 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.99749 2 ALA 2 ALA 5 -0.48224 3 ALA 3 ALA 5 -1.31702 4 ALA 3 ALA 6 -0.66968 5 ALA 4 ALA 6 -1.24721 6 ALA 4 ALA 7 -0.48673 7 ALA 5 ALA 7 -1.15838 8 ALA 5 ALA 8 -0.60352 9 ALA 6 ALA 8 -1.45435 10 ALA 6 ALA 9 -0.54015 11 ALA 7 ALA 9 -1.08488 12 ALA 9 ALA 13 -0.38731 13 ALA 10 ALA 13 -0.38849 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.99749 2 ALA 2 ALA 5 -0.48224 3 ALA 3 ALA 5 -1.31702 4 ALA 3 ALA 6 -0.66968 5 ALA 4 ALA 6 -1.24721 6 ALA 4 ALA 7 -0.48673 7 ALA 5 ALA 7 -1.15838 8 ALA 5 ALA 8 -0.60352 9 ALA 6 ALA 8 -1.45435 10 ALA 6 ALA 9 -0.54015 11 ALA 7 ALA 9 -1.08488 12 ALA 10 ALA 13 -0.38849 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 9 D 12 16 ALA 9 ALA 13 17 ALA 9 ALA 14 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.7163542764406 VDW energy between peptide-group centers: -19.6787259599578 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.59214 2 ALA 3 ALA 5 -1.55391 3 ALA 3 ALA 6 -0.52662 4 ALA 4 ALA 6 -1.00467 5 ALA 5 ALA 7 -0.84118 6 ALA 5 ALA 8 -0.49739 7 ALA 6 ALA 8 -1.36766 8 ALA 6 ALA 9 -0.33991 9 ALA 7 ALA 9 -0.56791 10 ALA 17 ALA 19 -0.52343 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.59214 2 ALA 3 ALA 5 -1.55391 3 ALA 3 ALA 6 -0.52662 4 ALA 4 ALA 6 -1.00467 5 ALA 5 ALA 7 -0.84118 6 ALA 5 ALA 8 -0.49739 7 ALA 6 ALA 8 -1.36766 8 ALA 6 ALA 9 -0.33991 9 ALA 7 ALA 9 -0.56791 10 ALA 17 ALA 19 -0.52343 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 ALA 13 17 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.1517194222749 VDW energy between peptide-group centers: -15.9175138664891 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.97705 2 ALA 2 ALA 5 -0.37266 3 ALA 3 ALA 5 -1.46777 4 ALA 3 ALA 6 -0.30710 5 ALA 4 ALA 6 -0.73802 6 ALA 4 ALA 7 -0.30041 7 ALA 5 ALA 7 -1.41102 8 ALA 5 ALA 8 -0.60252 9 ALA 6 ALA 8 -1.12006 10 ALA 6 ALA 9 -0.50051 11 ALA 7 ALA 9 -1.20652 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.97705 2 ALA 2 ALA 5 -0.37266 3 ALA 3 ALA 5 -1.46777 4 ALA 3 ALA 6 -0.30710 5 ALA 4 ALA 6 -0.73802 6 ALA 4 ALA 7 -0.30041 7 ALA 5 ALA 7 -1.41102 8 ALA 5 ALA 8 -0.60252 9 ALA 6 ALA 8 -1.12006 10 ALA 6 ALA 9 -0.50051 11 ALA 7 ALA 9 -1.20652 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 9 ALA 13 18 ALA 10 D 12 19 ALA 16 ALA 18 20 ALA 17 ALA 19 21 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.4655182042858 VDW energy between peptide-group centers: -16.8897827737997 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.25526 2 ALA 3 ALA 5 -0.69328 3 ALA 4 ALA 6 -1.39446 4 ALA 4 ALA 7 -0.40215 5 ALA 5 ALA 7 -0.96987 6 ALA 5 ALA 8 -0.54773 7 ALA 6 ALA 8 -1.62570 8 ALA 6 ALA 9 -0.47590 9 ALA 7 ALA 9 -0.77869 10 ALA 17 ALA 19 -0.64271 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.25526 2 ALA 3 ALA 5 -0.69328 3 ALA 4 ALA 6 -1.39446 4 ALA 4 ALA 7 -0.40215 5 ALA 5 ALA 7 -0.96987 6 ALA 5 ALA 8 -0.54773 7 ALA 6 ALA 8 -1.62570 8 ALA 6 ALA 9 -0.47590 9 ALA 7 ALA 9 -0.77869 10 ALA 17 ALA 19 -0.64271 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 21 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 9 ALA 13 21 ALA 10 D 12 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.7135128274142 VDW energy between peptide-group centers: -17.0144709778641 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.51878 2 ALA 3 ALA 5 -1.41643 3 ALA 3 ALA 6 -0.53853 4 ALA 4 ALA 6 -1.04377 5 ALA 4 ALA 7 -0.80645 6 ALA 5 ALA 7 -1.77103 7 ALA 5 ALA 8 -0.67224 8 ALA 6 ALA 8 -1.05875 9 ALA 6 ALA 9 -0.47375 10 ALA 7 ALA 9 -1.66456 11 ALA 17 ALA 19 -0.93009 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.51878 2 ALA 3 ALA 5 -1.41643 3 ALA 3 ALA 6 -0.53853 4 ALA 4 ALA 6 -1.04377 5 ALA 4 ALA 7 -0.80645 6 ALA 5 ALA 7 -1.77103 7 ALA 5 ALA 8 -0.67224 8 ALA 6 ALA 8 -1.05875 9 ALA 6 ALA 9 -0.47375 10 ALA 7 ALA 9 -1.66456 11 ALA 17 ALA 19 -0.93009 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 21 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 9 ALA 13 21 ALA 10 D 12 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6895304698290 VDW energy between peptide-group centers: -18.0835180690390 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.56064 2 ALA 3 ALA 5 -1.18686 3 ALA 3 ALA 6 -0.76309 4 ALA 4 ALA 6 -1.46121 5 ALA 4 ALA 7 -0.68010 6 ALA 5 ALA 7 -1.18744 7 ALA 5 ALA 8 -0.58883 8 ALA 6 ALA 8 -1.40919 9 ALA 6 ALA 9 -0.55178 10 ALA 7 ALA 9 -1.16257 11 ALA 17 ALA 19 -0.64711 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.56064 2 ALA 3 ALA 5 -1.18686 3 ALA 3 ALA 6 -0.76309 4 ALA 4 ALA 6 -1.46121 5 ALA 4 ALA 7 -0.68010 6 ALA 5 ALA 7 -1.18744 7 ALA 5 ALA 8 -0.58883 8 ALA 6 ALA 8 -1.40919 9 ALA 6 ALA 9 -0.55178 10 ALA 7 ALA 9 -1.16257 11 ALA 17 ALA 19 -0.64711 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 21 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 9 ALA 13 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.1789093419804 VDW energy between peptide-group centers: -18.8181349414440 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.22675 2 ALA 3 ALA 6 -0.66821 3 ALA 4 ALA 6 -1.35524 4 ALA 4 ALA 7 -0.51952 5 ALA 5 ALA 7 -1.13978 6 ALA 5 ALA 8 -0.61482 7 ALA 6 ALA 8 -1.25921 8 ALA 6 ALA 9 -0.57149 9 ALA 7 ALA 9 -1.07246 10 ALA 8 ALA 10 -0.65513 11 ALA 18 ALA 20 -0.57685 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.22675 2 ALA 3 ALA 6 -0.66821 3 ALA 4 ALA 6 -1.35524 4 ALA 4 ALA 7 -0.51952 5 ALA 5 ALA 7 -1.13978 6 ALA 5 ALA 8 -0.61482 7 ALA 6 ALA 8 -1.25921 8 ALA 6 ALA 9 -0.57149 9 ALA 7 ALA 9 -1.07246 10 ALA 8 ALA 10 -0.65513 11 ALA 18 ALA 20 -0.57685 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 17 ALA 19 19 ALA 17 ALA 20 20 ALA 17 ALA 21 21 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.3501635678406 VDW energy between peptide-group centers: -14.7131578519866 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.33679 2 ALA 3 ALA 6 -0.49100 3 ALA 4 ALA 6 -1.23949 4 ALA 4 ALA 7 -0.48320 5 ALA 5 ALA 7 -1.43388 6 ALA 5 ALA 8 -0.70008 7 ALA 6 ALA 8 -1.23920 8 ALA 6 ALA 9 -0.82009 9 ALA 7 ALA 9 -1.81229 10 ALA 7 ALA 10 -0.31327 11 ALA 8 ALA 10 -0.76448 12 ALA 18 ALA 20 -0.68723 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.33679 2 ALA 3 ALA 6 -0.49100 3 ALA 4 ALA 6 -1.23949 4 ALA 4 ALA 7 -0.48320 5 ALA 5 ALA 7 -1.43388 6 ALA 5 ALA 8 -0.70008 7 ALA 6 ALA 8 -1.23920 8 ALA 6 ALA 9 -0.82009 9 ALA 7 ALA 9 -1.81229 10 ALA 7 ALA 10 -0.31327 11 ALA 8 ALA 10 -0.76448 12 ALA 18 ALA 20 -0.68723 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 17 ALA 19 17 ALA 18 ALA 20 18 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.4553974592976 VDW energy between peptide-group centers: -14.8782543971172 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.69716 2 ALA 3 ALA 5 -1.14362 3 ALA 3 ALA 6 -0.52974 4 ALA 4 ALA 6 -1.59072 5 ALA 4 ALA 7 -0.49057 6 ALA 5 ALA 7 -1.05489 7 ALA 5 ALA 8 -0.33052 8 ALA 6 ALA 8 -1.32487 9 ALA 6 ALA 9 -0.51933 10 ALA 7 ALA 9 -1.19953 11 ALA 8 ALA 10 -0.55863 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.69716 2 ALA 3 ALA 5 -1.14362 3 ALA 3 ALA 6 -0.52974 4 ALA 4 ALA 6 -1.59072 5 ALA 4 ALA 7 -0.49057 6 ALA 5 ALA 7 -1.05489 7 ALA 5 ALA 8 -0.33052 8 ALA 6 ALA 8 -1.32487 9 ALA 6 ALA 9 -0.51933 10 ALA 7 ALA 9 -1.19953 11 ALA 8 ALA 10 -0.55863 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 16 ALA 18 18 ALA 17 ALA 19 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.4876484358463 VDW energy between peptide-group centers: -14.8734178595999 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60113 2 ALA 3 ALA 5 -1.54465 3 ALA 3 ALA 6 -0.68666 4 ALA 4 ALA 6 -1.35786 5 ALA 4 ALA 7 -0.75449 6 ALA 5 ALA 7 -1.38970 7 ALA 5 ALA 8 -0.45561 8 ALA 6 ALA 8 -0.86816 9 ALA 6 ALA 9 -0.31782 10 ALA 7 ALA 9 -1.12627 11 ALA 8 ALA 10 -0.65154 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60113 2 ALA 3 ALA 5 -1.54465 3 ALA 3 ALA 6 -0.68666 4 ALA 4 ALA 6 -1.35786 5 ALA 4 ALA 7 -0.75449 6 ALA 5 ALA 7 -1.38970 7 ALA 5 ALA 8 -0.45561 8 ALA 6 ALA 8 -0.86816 9 ALA 6 ALA 9 -0.31782 10 ALA 7 ALA 9 -1.12627 11 ALA 8 ALA 10 -0.65154 Helix 1 2 10 UNRES seq: helix 3 11 Velocities reset to random values, time 3933.35 Momenta zeroed out, time 3933.35 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 16 ALA 18 19 ALA 17 ALA 19 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8036300714127 VDW energy between peptide-group centers: -14.0904516612109 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.85941 2 ALA 3 ALA 5 -1.11168 3 ALA 3 ALA 6 -0.63130 4 ALA 4 ALA 6 -1.47463 5 ALA 4 ALA 7 -0.90795 6 ALA 5 ALA 7 -1.55513 7 ALA 5 ALA 8 -0.95740 8 ALA 6 ALA 8 -1.45731 9 ALA 6 ALA 9 -0.38376 10 ALA 7 ALA 9 -0.75055 11 ALA 8 ALA 10 -0.97027 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.85941 2 ALA 3 ALA 5 -1.11168 3 ALA 3 ALA 6 -0.63130 4 ALA 4 ALA 6 -1.47463 5 ALA 4 ALA 7 -0.90795 6 ALA 5 ALA 7 -1.55513 7 ALA 5 ALA 8 -0.95740 8 ALA 6 ALA 8 -1.45731 9 ALA 6 ALA 9 -0.38376 10 ALA 7 ALA 9 -0.75055 11 ALA 8 ALA 10 -0.97027 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 17 ALA 19 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.9976233176544 VDW energy between peptide-group centers: -16.1759867254648 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.71103 2 ALA 3 ALA 5 -1.24480 3 ALA 3 ALA 6 -0.57730 4 ALA 4 ALA 6 -1.31937 5 ALA 4 ALA 7 -0.83759 6 ALA 5 ALA 7 -1.33457 7 ALA 5 ALA 8 -0.71181 8 ALA 6 ALA 8 -1.07577 9 ALA 6 ALA 9 -0.42345 10 ALA 7 ALA 9 -1.04360 11 ALA 8 ALA 10 -0.87113 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.71103 2 ALA 3 ALA 5 -1.24480 3 ALA 3 ALA 6 -0.57730 4 ALA 4 ALA 6 -1.31937 5 ALA 4 ALA 7 -0.83759 6 ALA 5 ALA 7 -1.33457 7 ALA 5 ALA 8 -0.71181 8 ALA 6 ALA 8 -1.07577 9 ALA 6 ALA 9 -0.42345 10 ALA 7 ALA 9 -1.04360 11 ALA 8 ALA 10 -0.87113 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.8885871983683 VDW energy between peptide-group centers: -14.7162571287864 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.54400 2 ALA 3 ALA 5 -1.06958 3 ALA 3 ALA 6 -0.49240 4 ALA 4 ALA 6 -1.53587 5 ALA 4 ALA 7 -0.68094 6 ALA 5 ALA 7 -1.39199 7 ALA 5 ALA 8 -0.59089 8 ALA 6 ALA 8 -1.33886 9 ALA 6 ALA 9 -0.55459 10 ALA 7 ALA 9 -1.17908 11 ALA 8 ALA 10 -0.65776 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.54400 2 ALA 3 ALA 5 -1.06958 3 ALA 3 ALA 6 -0.49240 4 ALA 4 ALA 6 -1.53587 5 ALA 4 ALA 7 -0.68094 6 ALA 5 ALA 7 -1.39199 7 ALA 5 ALA 8 -0.59089 8 ALA 6 ALA 8 -1.33886 9 ALA 6 ALA 9 -0.55459 10 ALA 7 ALA 9 -1.17908 11 ALA 8 ALA 10 -0.65776 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 9 ALA 13 16 ALA 11 ALA 13 17 ALA 17 ALA 19 18 ALA 18 ALA 20 19 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0880000902343 VDW energy between peptide-group centers: -17.0397469873841 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.87912 2 ALA 2 ALA 5 -0.31973 3 ALA 3 ALA 5 -1.41474 4 ALA 3 ALA 6 -0.75732 5 ALA 4 ALA 6 -1.56085 6 ALA 4 ALA 7 -0.44707 7 ALA 5 ALA 7 -1.03485 8 ALA 5 ALA 8 -0.38329 9 ALA 6 ALA 8 -1.00186 10 ALA 6 ALA 9 -0.45844 11 ALA 7 ALA 9 -1.12012 12 ALA 8 ALA 10 -0.56319 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.87912 2 ALA 2 ALA 5 -0.31973 3 ALA 3 ALA 5 -1.41474 4 ALA 3 ALA 6 -0.75732 5 ALA 4 ALA 6 -1.56085 6 ALA 4 ALA 7 -0.44707 7 ALA 5 ALA 7 -1.03485 8 ALA 5 ALA 8 -0.38329 9 ALA 6 ALA 8 -1.00186 10 ALA 6 ALA 9 -0.45844 11 ALA 7 ALA 9 -1.12012 12 ALA 8 ALA 10 -0.56319 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 ALA 13 19 ALA 10 D 12 20 ALA 11 ALA 13 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3356388348989 VDW energy between peptide-group centers: -17.0500563697505 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.70588 2 ALA 3 ALA 6 -0.96334 3 ALA 4 ALA 6 -1.32495 4 ALA 4 ALA 7 -0.52945 5 ALA 5 ALA 7 -1.01936 6 ALA 5 ALA 8 -0.61077 7 ALA 6 ALA 8 -1.16907 8 ALA 6 ALA 9 -0.49755 9 ALA 7 ALA 9 -0.96883 10 ALA 17 ALA 19 -1.02028 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.70588 2 ALA 3 ALA 6 -0.96334 3 ALA 4 ALA 6 -1.32495 4 ALA 4 ALA 7 -0.52945 5 ALA 5 ALA 7 -1.01936 6 ALA 5 ALA 8 -0.61077 7 ALA 6 ALA 8 -1.16907 8 ALA 6 ALA 9 -0.49755 9 ALA 7 ALA 9 -0.96883 10 ALA 17 ALA 19 -1.02028 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.8030613584045 VDW energy between peptide-group centers: -11.6580849526264 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.50890 2 ALA 3 ALA 5 -1.64934 3 ALA 3 ALA 6 -0.93857 4 ALA 4 ALA 6 -1.73702 5 ALA 4 ALA 7 -1.06150 6 ALA 5 ALA 7 -1.76752 7 ALA 5 ALA 8 -0.88300 8 ALA 6 ALA 8 -1.40278 9 ALA 6 ALA 9 -0.62486 10 ALA 7 ALA 9 -1.35040 11 ALA 17 ALA 19 -0.83603 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.50890 2 ALA 3 ALA 5 -1.64934 3 ALA 3 ALA 6 -0.93857 4 ALA 4 ALA 6 -1.73702 5 ALA 4 ALA 7 -1.06150 6 ALA 5 ALA 7 -1.76752 7 ALA 5 ALA 8 -0.88300 8 ALA 6 ALA 8 -1.40278 9 ALA 6 ALA 9 -0.62486 10 ALA 7 ALA 9 -1.35040 11 ALA 17 ALA 19 -0.83603 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 11 ALA 13 16 D 12 ALA 14 17 ALA 16 ALA 18 18 ALA 17 ALA 19 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -8.72967146631082 VDW energy between peptide-group centers: -16.7192957298752 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.61116 2 ALA 3 ALA 5 -0.87094 3 ALA 4 ALA 6 -1.08537 4 ALA 4 ALA 7 -0.30501 5 ALA 5 ALA 7 -0.95477 6 ALA 5 ALA 8 -0.31045 7 ALA 6 ALA 8 -1.08268 8 ALA 6 ALA 9 -0.30993 9 ALA 7 ALA 9 -0.85953 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.61116 2 ALA 3 ALA 5 -0.87094 3 ALA 4 ALA 6 -1.08537 4 ALA 4 ALA 7 -0.30501 5 ALA 5 ALA 7 -0.95477 6 ALA 5 ALA 8 -0.31045 7 ALA 6 ALA 8 -1.08268 8 ALA 6 ALA 9 -0.30993 9 ALA 7 ALA 9 -0.85953 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 9 ALA 13 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 17 ALA 19 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.4915035710356 VDW energy between peptide-group centers: -16.6194251108514 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.68002 2 ALA 3 ALA 5 -1.29774 3 ALA 3 ALA 6 -0.39941 4 ALA 4 ALA 6 -1.13123 5 ALA 5 ALA 7 -1.19273 6 ALA 5 ALA 8 -0.37830 7 ALA 6 ALA 8 -1.28642 8 ALA 7 ALA 9 -0.79499 9 ALA 8 ALA 10 -0.51088 10 ALA 18 ALA 20 -0.50544 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.68002 2 ALA 3 ALA 5 -1.29774 3 ALA 3 ALA 6 -0.39941 4 ALA 4 ALA 6 -1.13123 5 ALA 5 ALA 7 -1.19273 6 ALA 5 ALA 8 -0.37830 7 ALA 6 ALA 8 -1.28642 8 ALA 7 ALA 9 -0.79499 9 ALA 8 ALA 10 -0.51088 10 ALA 18 ALA 20 -0.50544 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 5 ALA 16 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 ALA 13 19 ALA 9 ALA 14 20 ALA 9 ALA 15 21 ALA 10 D 12 22 ALA 10 ALA 13 23 ALA 11 ALA 13 24 ALA 14 ALA 16 25 ALA 15 ALA 17 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.8348236155059 VDW energy between peptide-group centers: -21.2288587129180 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.54420 2 ALA 3 ALA 5 -1.39549 3 ALA 3 ALA 6 -0.37876 4 ALA 4 ALA 6 -0.77431 5 ALA 4 ALA 7 -0.35646 6 ALA 5 ALA 7 -1.22418 7 ALA 5 ALA 8 -0.66842 8 ALA 6 ALA 8 -1.25079 9 ALA 6 ALA 9 -0.40044 10 ALA 7 ALA 9 -1.06428 11 ALA 8 ALA 10 -0.63372 12 ALA 9 ALA 14 -0.57014 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.54420 2 ALA 3 ALA 5 -1.39549 3 ALA 3 ALA 6 -0.37876 4 ALA 4 ALA 6 -0.77431 5 ALA 4 ALA 7 -0.35646 6 ALA 5 ALA 7 -1.22418 7 ALA 5 ALA 8 -0.66842 8 ALA 6 ALA 8 -1.25079 9 ALA 6 ALA 9 -0.40044 10 ALA 7 ALA 9 -1.06428 11 ALA 8 ALA 10 -0.63372 12 ALA 9 ALA 14 -0.57014 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 9 ALA 14 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 15 ALA 17 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6194034334004 VDW energy between peptide-group centers: -15.8561127630924 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.54460 2 ALA 3 ALA 5 -1.31862 3 ALA 3 ALA 6 -0.43634 4 ALA 4 ALA 6 -1.25392 5 ALA 4 ALA 7 -0.69835 6 ALA 5 ALA 7 -1.61722 7 ALA 5 ALA 8 -0.68471 8 ALA 6 ALA 8 -1.10094 9 ALA 6 ALA 9 -0.57232 10 ALA 7 ALA 9 -1.62900 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.54460 2 ALA 3 ALA 5 -1.31862 3 ALA 3 ALA 6 -0.43634 4 ALA 4 ALA 6 -1.25392 5 ALA 4 ALA 7 -0.69835 6 ALA 5 ALA 7 -1.61722 7 ALA 5 ALA 8 -0.68471 8 ALA 6 ALA 8 -1.10094 9 ALA 6 ALA 9 -0.57232 10 ALA 7 ALA 9 -1.62900 Helix 1 3 9 UNRES seq: helix 4 10 Velocities reset to random values, time 4025.16 Momenta zeroed out, time 4025.16 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 D 12 ALA 14 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.9215172179183 VDW energy between peptide-group centers: -17.7597564539797 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.20960 2 ALA 3 ALA 6 -0.43931 3 ALA 4 ALA 6 -1.03185 4 ALA 4 ALA 7 -0.33015 5 ALA 5 ALA 7 -0.95390 6 ALA 5 ALA 8 -0.45741 7 ALA 6 ALA 8 -1.31685 8 ALA 6 ALA 9 -0.64351 9 ALA 7 ALA 9 -1.23921 10 ALA 8 ALA 10 -0.50531 11 ALA 18 ALA 20 -0.62936 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.20960 2 ALA 3 ALA 6 -0.43931 3 ALA 4 ALA 6 -1.03185 4 ALA 4 ALA 7 -0.33015 5 ALA 5 ALA 7 -0.95390 6 ALA 5 ALA 8 -0.45741 7 ALA 6 ALA 8 -1.31685 8 ALA 6 ALA 9 -0.64351 9 ALA 7 ALA 9 -1.23921 10 ALA 8 ALA 10 -0.50531 11 ALA 18 ALA 20 -0.62936 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 9 D 12 16 ALA 10 D 12 17 ALA 11 ALA 13 18 D 12 ALA 14 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7329872502491 VDW energy between peptide-group centers: -14.8652349060661 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.51772 2 ALA 3 ALA 5 -1.60679 3 ALA 3 ALA 6 -0.51934 4 ALA 4 ALA 6 -1.01593 5 ALA 4 ALA 7 -0.47815 6 ALA 5 ALA 7 -1.75212 7 ALA 5 ALA 8 -0.33964 8 ALA 6 ALA 8 -0.76199 9 ALA 6 ALA 9 -0.35857 10 ALA 7 ALA 9 -1.41067 11 ALA 18 ALA 20 -0.87248 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.51772 2 ALA 3 ALA 5 -1.60679 3 ALA 3 ALA 6 -0.51934 4 ALA 4 ALA 6 -1.01593 5 ALA 4 ALA 7 -0.47815 6 ALA 5 ALA 7 -1.75212 7 ALA 5 ALA 8 -0.33964 8 ALA 6 ALA 8 -0.76199 9 ALA 6 ALA 9 -0.35857 10 ALA 7 ALA 9 -1.41067 11 ALA 18 ALA 20 -0.87248 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 9 ALA 14 19 ALA 10 D 12 20 D 12 ALA 14 21 ALA 15 ALA 17 22 ALA 17 ALA 19 23 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7611643035517 VDW energy between peptide-group centers: -17.8848506109704 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.85343 2 ALA 3 ALA 5 -1.05698 3 ALA 3 ALA 6 -0.67266 4 ALA 4 ALA 6 -1.58778 5 ALA 4 ALA 7 -0.54945 6 ALA 5 ALA 7 -0.90865 7 ALA 6 ALA 8 -0.98473 8 ALA 7 ALA 9 -1.12113 9 ALA 8 ALA 10 -0.82352 10 ALA 18 ALA 20 -0.67282 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.85343 2 ALA 3 ALA 5 -1.05698 3 ALA 3 ALA 6 -0.67266 4 ALA 4 ALA 6 -1.58778 5 ALA 4 ALA 7 -0.54945 6 ALA 5 ALA 7 -0.90865 7 ALA 6 ALA 8 -0.98473 8 ALA 7 ALA 9 -1.12113 9 ALA 8 ALA 10 -0.82352 10 ALA 18 ALA 20 -0.67282 Helix 1 2 8 UNRES seq: helix 3 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 9 ALA 14 21 ALA 9 ALA 15 22 ALA 10 D 12 23 D 12 ALA 14 24 ALA 13 ALA 15 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.4051256401396 VDW energy between peptide-group centers: -16.0427043049509 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.77711 2 ALA 3 ALA 5 -1.36496 3 ALA 3 ALA 6 -0.55624 4 ALA 4 ALA 6 -1.46387 5 ALA 4 ALA 7 -0.96212 6 ALA 5 ALA 7 -1.87057 7 ALA 5 ALA 8 -0.67592 8 ALA 6 ALA 8 -0.97848 9 ALA 6 ALA 9 -0.43153 10 ALA 7 ALA 9 -1.28334 11 ALA 7 ALA 10 -0.55365 12 ALA 8 ALA 10 -1.06166 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.77711 2 ALA 3 ALA 5 -1.36496 3 ALA 3 ALA 6 -0.55624 4 ALA 4 ALA 6 -1.46387 5 ALA 4 ALA 7 -0.96212 6 ALA 5 ALA 7 -1.87057 7 ALA 5 ALA 8 -0.67592 8 ALA 6 ALA 8 -0.97848 9 ALA 6 ALA 9 -0.43153 10 ALA 7 ALA 9 -1.28334 11 ALA 7 ALA 10 -0.55365 12 ALA 8 ALA 10 -1.06166 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 9 ALA 14 20 ALA 9 ALA 15 21 ALA 10 D 12 22 ALA 11 ALA 13 23 D 12 ALA 14 24 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8066808521687 VDW energy between peptide-group centers: -18.3507909895284 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.20957 2 ALA 3 ALA 6 -0.49264 3 ALA 4 ALA 6 -1.21823 4 ALA 4 ALA 7 -0.58025 5 ALA 5 ALA 7 -1.48576 6 ALA 5 ALA 8 -0.76385 7 ALA 6 ALA 8 -1.28059 8 ALA 6 ALA 9 -0.65076 9 ALA 7 ALA 9 -1.20703 10 ALA 7 ALA 10 -0.37848 11 ALA 8 ALA 10 -0.79938 12 ALA 9 ALA 14 -0.46048 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.20957 2 ALA 3 ALA 6 -0.49264 3 ALA 4 ALA 6 -1.21823 4 ALA 4 ALA 7 -0.58025 5 ALA 5 ALA 7 -1.48576 6 ALA 5 ALA 8 -0.76385 7 ALA 6 ALA 8 -1.28059 8 ALA 6 ALA 9 -0.65076 9 ALA 7 ALA 9 -1.20703 10 ALA 7 ALA 10 -0.37848 11 ALA 8 ALA 10 -0.79938 12 ALA 9 ALA 14 -0.46048 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 14 18 ALA 11 ALA 13 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.9492088597707 VDW energy between peptide-group centers: -14.9662568086120 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.05546 2 ALA 3 ALA 6 -0.53436 3 ALA 4 ALA 6 -1.13058 4 ALA 4 ALA 7 -0.64466 5 ALA 5 ALA 7 -1.50228 6 ALA 5 ALA 8 -0.81840 7 ALA 6 ALA 8 -1.50294 8 ALA 6 ALA 9 -0.76208 9 ALA 7 ALA 9 -1.40449 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.05546 2 ALA 3 ALA 6 -0.53436 3 ALA 4 ALA 6 -1.13058 4 ALA 4 ALA 7 -0.64466 5 ALA 5 ALA 7 -1.50228 6 ALA 5 ALA 8 -0.81840 7 ALA 6 ALA 8 -1.50294 8 ALA 6 ALA 9 -0.76208 9 ALA 7 ALA 9 -1.40449 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 11 ALA 13 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.8611183379900 VDW energy between peptide-group centers: -14.6932812038453 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60098 2 ALA 3 ALA 5 -1.23443 3 ALA 3 ALA 6 -0.60236 4 ALA 4 ALA 6 -1.27500 5 ALA 4 ALA 7 -0.59002 6 ALA 5 ALA 7 -1.27864 7 ALA 5 ALA 8 -0.73586 8 ALA 6 ALA 8 -1.44125 9 ALA 6 ALA 9 -0.39281 10 ALA 7 ALA 9 -0.80048 11 ALA 8 ALA 10 -0.50592 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60098 2 ALA 3 ALA 5 -1.23443 3 ALA 3 ALA 6 -0.60236 4 ALA 4 ALA 6 -1.27500 5 ALA 4 ALA 7 -0.59002 6 ALA 5 ALA 7 -1.27864 7 ALA 5 ALA 8 -0.73586 8 ALA 6 ALA 8 -1.44125 9 ALA 6 ALA 9 -0.39281 10 ALA 7 ALA 9 -0.80048 11 ALA 8 ALA 10 -0.50592 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 10 D 12 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.0633609482654 VDW energy between peptide-group centers: -13.7065550850687 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.78855 2 ALA 3 ALA 5 -1.44689 3 ALA 3 ALA 6 -0.44604 4 ALA 4 ALA 6 -1.13353 5 ALA 4 ALA 7 -0.43407 6 ALA 5 ALA 7 -1.30351 7 ALA 5 ALA 8 -0.52909 8 ALA 6 ALA 8 -1.15472 9 ALA 6 ALA 9 -0.34853 10 ALA 7 ALA 9 -0.89733 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.78855 2 ALA 3 ALA 5 -1.44689 3 ALA 3 ALA 6 -0.44604 4 ALA 4 ALA 6 -1.13353 5 ALA 4 ALA 7 -0.43407 6 ALA 5 ALA 7 -1.30351 7 ALA 5 ALA 8 -0.52909 8 ALA 6 ALA 8 -1.15472 9 ALA 6 ALA 9 -0.34853 10 ALA 7 ALA 9 -0.89733 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 11 ALA 13 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.1811148601420 VDW energy between peptide-group centers: -15.2534948643877 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.86393 2 ALA 2 ALA 5 -0.36878 3 ALA 3 ALA 5 -1.25047 4 ALA 3 ALA 6 -0.48769 5 ALA 4 ALA 6 -1.10224 6 ALA 4 ALA 7 -0.38226 7 ALA 5 ALA 7 -1.13356 8 ALA 5 ALA 8 -0.49651 9 ALA 6 ALA 8 -1.14614 10 ALA 6 ALA 9 -0.43575 11 ALA 7 ALA 9 -1.11403 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.86393 2 ALA 2 ALA 5 -0.36878 3 ALA 3 ALA 5 -1.25047 4 ALA 3 ALA 6 -0.48769 5 ALA 4 ALA 6 -1.10224 6 ALA 4 ALA 7 -0.38226 7 ALA 5 ALA 7 -1.13356 8 ALA 5 ALA 8 -0.49651 9 ALA 6 ALA 8 -1.14614 10 ALA 6 ALA 9 -0.43575 11 ALA 7 ALA 9 -1.11403 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.5033030165803 VDW energy between peptide-group centers: -15.0064111559872 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.91246 2 ALA 2 ALA 5 -0.47611 3 ALA 3 ALA 5 -1.63518 4 ALA 3 ALA 6 -0.99480 5 ALA 4 ALA 6 -1.41943 6 ALA 4 ALA 7 -0.64981 7 ALA 5 ALA 7 -1.22460 8 ALA 5 ALA 8 -0.77245 9 ALA 6 ALA 8 -1.49704 10 ALA 6 ALA 9 -0.73550 11 ALA 7 ALA 9 -1.19952 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.91246 2 ALA 2 ALA 5 -0.47611 3 ALA 3 ALA 5 -1.63518 4 ALA 3 ALA 6 -0.99480 5 ALA 4 ALA 6 -1.41943 6 ALA 4 ALA 7 -0.64981 7 ALA 5 ALA 7 -1.22460 8 ALA 5 ALA 8 -0.77245 9 ALA 6 ALA 8 -1.49704 10 ALA 6 ALA 9 -0.73550 11 ALA 7 ALA 9 -1.19952 Helix 1 1 9 UNRES seq: helix 2 10 Velocities reset to random values, time 4116.58 Momenta zeroed out, time 4116.58 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 ALA 13 17 ALA 9 ALA 14 18 ALA 10 D 12 19 ALA 10 ALA 13 20 ALA 11 ALA 13 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.1116726294487 VDW energy between peptide-group centers: -18.1380486246502 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.57108 2 ALA 3 ALA 5 -1.27636 3 ALA 3 ALA 6 -0.38693 4 ALA 4 ALA 6 -0.75955 5 ALA 4 ALA 7 -0.36751 6 ALA 5 ALA 7 -1.48639 7 ALA 5 ALA 8 -0.68052 8 ALA 6 ALA 8 -1.13858 9 ALA 6 ALA 9 -0.63619 10 ALA 7 ALA 9 -1.29010 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.57108 2 ALA 3 ALA 5 -1.27636 3 ALA 3 ALA 6 -0.38693 4 ALA 4 ALA 6 -0.75955 5 ALA 4 ALA 7 -0.36751 6 ALA 5 ALA 7 -1.48639 7 ALA 5 ALA 8 -0.68052 8 ALA 6 ALA 8 -1.13858 9 ALA 6 ALA 9 -0.63619 10 ALA 7 ALA 9 -1.29010 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 ALA 13 19 ALA 9 ALA 14 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.8135042296032 VDW energy between peptide-group centers: -17.2092861192584 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.04328 2 ALA 2 ALA 5 -0.60358 3 ALA 3 ALA 5 -1.49795 4 ALA 3 ALA 6 -0.94461 5 ALA 4 ALA 6 -1.32448 6 ALA 4 ALA 7 -0.43508 7 ALA 5 ALA 7 -0.96477 8 ALA 5 ALA 8 -0.52835 9 ALA 6 ALA 8 -1.56205 10 ALA 6 ALA 9 -0.89310 11 ALA 7 ALA 9 -1.35663 12 ALA 9 ALA 14 -0.31723 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.04328 2 ALA 2 ALA 5 -0.60358 3 ALA 3 ALA 5 -1.49795 4 ALA 3 ALA 6 -0.94461 5 ALA 4 ALA 6 -1.32448 6 ALA 4 ALA 7 -0.43508 7 ALA 5 ALA 7 -0.96477 8 ALA 5 ALA 8 -0.52835 9 ALA 6 ALA 8 -1.56205 10 ALA 6 ALA 9 -0.89310 11 ALA 7 ALA 9 -1.35663 12 ALA 9 ALA 14 -0.31723 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 ALA 13 17 ALA 9 ALA 14 18 ALA 10 ALA 13 19 ALA 11 ALA 13 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.2634782586781 VDW energy between peptide-group centers: -17.2357600104328 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.67573 2 ALA 2 ALA 5 -0.38235 3 ALA 3 ALA 5 -1.43065 4 ALA 3 ALA 6 -0.54258 5 ALA 4 ALA 6 -0.96282 6 ALA 4 ALA 7 -0.39693 7 ALA 5 ALA 7 -1.43678 8 ALA 5 ALA 8 -0.48842 9 ALA 6 ALA 8 -1.02910 10 ALA 6 ALA 9 -0.38354 11 ALA 7 ALA 9 -1.07328 12 ALA 9 ALA 13 -0.36187 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.67573 2 ALA 2 ALA 5 -0.38235 3 ALA 3 ALA 5 -1.43065 4 ALA 3 ALA 6 -0.54258 5 ALA 4 ALA 6 -0.96282 6 ALA 4 ALA 7 -0.39693 7 ALA 5 ALA 7 -1.43678 8 ALA 5 ALA 8 -0.48842 9 ALA 6 ALA 8 -1.02910 10 ALA 6 ALA 9 -0.38354 11 ALA 7 ALA 9 -1.07328 12 ALA 9 ALA 13 -0.36187 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 ALA 13 19 ALA 9 ALA 14 20 ALA 10 D 12 21 ALA 10 ALA 13 22 ALA 11 ALA 13 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.3974522530079 VDW energy between peptide-group centers: -16.6119957912960 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.23662 2 ALA 2 ALA 5 -0.54723 3 ALA 3 ALA 5 -1.49970 4 ALA 3 ALA 6 -0.51442 5 ALA 4 ALA 6 -1.15058 6 ALA 4 ALA 7 -0.77626 7 ALA 5 ALA 7 -1.61420 8 ALA 5 ALA 8 -0.82099 9 ALA 6 ALA 8 -1.03820 10 ALA 6 ALA 9 -0.41590 11 ALA 7 ALA 9 -1.09709 12 ALA 9 ALA 13 -0.34113 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.23662 2 ALA 2 ALA 5 -0.54723 3 ALA 3 ALA 5 -1.49970 4 ALA 3 ALA 6 -0.51442 5 ALA 4 ALA 6 -1.15058 6 ALA 4 ALA 7 -0.77626 7 ALA 5 ALA 7 -1.61420 8 ALA 5 ALA 8 -0.82099 9 ALA 6 ALA 8 -1.03820 10 ALA 6 ALA 9 -0.41590 11 ALA 7 ALA 9 -1.09709 12 ALA 9 ALA 13 -0.34113 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 9 ALA 13 19 ALA 10 D 12 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.4919311701768 VDW energy between peptide-group centers: -15.8896235329978 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.37416 2 ALA 3 ALA 5 -0.70935 3 ALA 3 ALA 6 -0.35238 4 ALA 4 ALA 6 -1.68747 5 ALA 4 ALA 7 -0.67613 6 ALA 5 ALA 7 -1.17222 7 ALA 5 ALA 8 -0.58010 8 ALA 6 ALA 8 -1.38635 9 ALA 6 ALA 9 -0.45995 10 ALA 7 ALA 9 -0.96766 11 ALA 8 ALA 10 -0.55052 12 ALA 19 ALA 21 -0.77717 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.37416 2 ALA 3 ALA 5 -0.70935 3 ALA 3 ALA 6 -0.35238 4 ALA 4 ALA 6 -1.68747 5 ALA 4 ALA 7 -0.67613 6 ALA 5 ALA 7 -1.17222 7 ALA 5 ALA 8 -0.58010 8 ALA 6 ALA 8 -1.38635 9 ALA 6 ALA 9 -0.45995 10 ALA 7 ALA 9 -0.96766 11 ALA 8 ALA 10 -0.55052 12 ALA 19 ALA 21 -0.77717 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 17 ALA 19 16 ALA 18 ALA 20 17 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7633278497305 VDW energy between peptide-group centers: -15.0975027925980 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.58958 2 ALA 3 ALA 5 -1.26865 3 ALA 3 ALA 6 -0.41570 4 ALA 4 ALA 6 -0.97020 5 ALA 4 ALA 7 -0.53198 6 ALA 5 ALA 7 -1.63857 7 ALA 5 ALA 8 -0.44592 8 ALA 6 ALA 8 -0.90020 9 ALA 6 ALA 9 -0.45653 10 ALA 7 ALA 9 -1.62274 11 ALA 18 ALA 20 -0.78112 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.58958 2 ALA 3 ALA 5 -1.26865 3 ALA 3 ALA 6 -0.41570 4 ALA 4 ALA 6 -0.97020 5 ALA 4 ALA 7 -0.53198 6 ALA 5 ALA 7 -1.63857 7 ALA 5 ALA 8 -0.44592 8 ALA 6 ALA 8 -0.90020 9 ALA 6 ALA 9 -0.45653 10 ALA 7 ALA 9 -1.62274 11 ALA 18 ALA 20 -0.78112 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3213903435722 VDW energy between peptide-group centers: -14.0025680563369 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.42244 2 ALA 3 ALA 6 -0.79142 3 ALA 4 ALA 6 -1.31492 4 ALA 4 ALA 7 -0.48809 5 ALA 5 ALA 7 -1.14546 6 ALA 5 ALA 8 -0.67119 7 ALA 6 ALA 8 -1.65002 8 ALA 6 ALA 9 -0.76485 9 ALA 7 ALA 9 -1.16334 10 ALA 8 ALA 10 -0.78849 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.42244 2 ALA 3 ALA 6 -0.79142 3 ALA 4 ALA 6 -1.31492 4 ALA 4 ALA 7 -0.48809 5 ALA 5 ALA 7 -1.14546 6 ALA 5 ALA 8 -0.67119 7 ALA 6 ALA 8 -1.65002 8 ALA 6 ALA 9 -0.76485 9 ALA 7 ALA 9 -1.16334 10 ALA 8 ALA 10 -0.78849 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.9787243578120 VDW energy between peptide-group centers: -14.3649061050874 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.20515 2 ALA 3 ALA 6 -0.49609 3 ALA 4 ALA 6 -1.21807 4 ALA 4 ALA 7 -0.52978 5 ALA 5 ALA 7 -1.12025 6 ALA 5 ALA 8 -0.56978 7 ALA 6 ALA 8 -1.21132 8 ALA 6 ALA 9 -0.83152 9 ALA 7 ALA 9 -1.48892 10 ALA 8 ALA 10 -0.57755 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.20515 2 ALA 3 ALA 6 -0.49609 3 ALA 4 ALA 6 -1.21807 4 ALA 4 ALA 7 -0.52978 5 ALA 5 ALA 7 -1.12025 6 ALA 5 ALA 8 -0.56978 7 ALA 6 ALA 8 -1.21132 8 ALA 6 ALA 9 -0.83152 9 ALA 7 ALA 9 -1.48892 10 ALA 8 ALA 10 -0.57755 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.8329734416985 VDW energy between peptide-group centers: -14.1116841592298 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.99122 2 ALA 3 ALA 6 -0.45059 3 ALA 4 ALA 6 -1.44361 4 ALA 4 ALA 7 -0.56969 5 ALA 5 ALA 7 -1.00247 6 ALA 5 ALA 8 -0.40481 7 ALA 6 ALA 8 -1.19482 8 ALA 6 ALA 9 -0.72101 9 ALA 7 ALA 9 -1.57381 10 ALA 8 ALA 10 -0.69126 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.99122 2 ALA 3 ALA 6 -0.45059 3 ALA 4 ALA 6 -1.44361 4 ALA 4 ALA 7 -0.56969 5 ALA 5 ALA 7 -1.00247 6 ALA 5 ALA 8 -0.40481 7 ALA 6 ALA 8 -1.19482 8 ALA 6 ALA 9 -0.72101 9 ALA 7 ALA 9 -1.57381 10 ALA 8 ALA 10 -0.69126 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.4379389044057 VDW energy between peptide-group centers: -13.7486115332383 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.54011 2 ALA 3 ALA 5 -0.97316 3 ALA 3 ALA 6 -0.59286 4 ALA 4 ALA 6 -1.61164 5 ALA 4 ALA 7 -0.61116 6 ALA 5 ALA 7 -1.16547 7 ALA 5 ALA 8 -0.37217 8 ALA 6 ALA 8 -1.32309 9 ALA 6 ALA 9 -0.33649 10 ALA 7 ALA 9 -0.95796 11 ALA 8 ALA 10 -0.70442 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.54011 2 ALA 3 ALA 5 -0.97316 3 ALA 3 ALA 6 -0.59286 4 ALA 4 ALA 6 -1.61164 5 ALA 4 ALA 7 -0.61116 6 ALA 5 ALA 7 -1.16547 7 ALA 5 ALA 8 -0.37217 8 ALA 6 ALA 8 -1.32309 9 ALA 6 ALA 9 -0.33649 10 ALA 7 ALA 9 -0.95796 11 ALA 8 ALA 10 -0.70442 Helix 1 2 10 UNRES seq: helix 3 11 Velocities reset to random values, time 4206.78 Momenta zeroed out, time 4206.78 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.0659112159542 VDW energy between peptide-group centers: -12.6737816454071 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.56429 2 ALA 3 ALA 6 -0.53500 3 ALA 4 ALA 6 -1.07751 4 ALA 4 ALA 7 -0.56913 5 ALA 5 ALA 7 -1.55196 6 ALA 5 ALA 8 -0.44000 7 ALA 6 ALA 8 -0.85726 8 ALA 7 ALA 9 -1.16140 9 ALA 8 ALA 10 -0.59832 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.56429 2 ALA 3 ALA 6 -0.53500 3 ALA 4 ALA 6 -1.07751 4 ALA 4 ALA 7 -0.56913 5 ALA 5 ALA 7 -1.55196 6 ALA 5 ALA 8 -0.44000 7 ALA 6 ALA 8 -0.85726 8 ALA 7 ALA 9 -1.16140 9 ALA 8 ALA 10 -0.59832 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 9 ALA 13 19 ALA 10 D 12 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.8716389319710 VDW energy between peptide-group centers: -13.8294994805051 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.50650 2 ALA 3 ALA 5 -1.00493 3 ALA 3 ALA 6 -0.62290 4 ALA 4 ALA 6 -1.64299 5 ALA 4 ALA 7 -1.00080 6 ALA 5 ALA 7 -1.37696 7 ALA 5 ALA 8 -0.71691 8 ALA 6 ALA 8 -1.51133 9 ALA 6 ALA 9 -0.42964 10 ALA 7 ALA 9 -0.94221 11 ALA 8 ALA 10 -0.58312 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.50650 2 ALA 3 ALA 5 -1.00493 3 ALA 3 ALA 6 -0.62290 4 ALA 4 ALA 6 -1.64299 5 ALA 4 ALA 7 -1.00080 6 ALA 5 ALA 7 -1.37696 7 ALA 5 ALA 8 -0.71691 8 ALA 6 ALA 8 -1.51133 9 ALA 6 ALA 9 -0.42964 10 ALA 7 ALA 9 -0.94221 11 ALA 8 ALA 10 -0.58312 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 9 ALA 13 20 ALA 11 ALA 13 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.5347726222139 VDW energy between peptide-group centers: -16.5449511162904 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.98436 2 ALA 3 ALA 6 -0.40071 3 ALA 4 ALA 6 -1.15725 4 ALA 4 ALA 7 -0.64130 5 ALA 5 ALA 7 -1.15796 6 ALA 5 ALA 8 -0.73563 7 ALA 6 ALA 8 -1.30215 8 ALA 6 ALA 9 -0.85348 9 ALA 7 ALA 9 -1.40704 10 ALA 8 ALA 10 -0.71563 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.98436 2 ALA 3 ALA 6 -0.40071 3 ALA 4 ALA 6 -1.15725 4 ALA 4 ALA 7 -0.64130 5 ALA 5 ALA 7 -1.15796 6 ALA 5 ALA 8 -0.73563 7 ALA 6 ALA 8 -1.30215 8 ALA 6 ALA 9 -0.85348 9 ALA 7 ALA 9 -1.40704 10 ALA 8 ALA 10 -0.71563 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 D 12 ALA 14 19 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.8959845523530 VDW energy between peptide-group centers: -14.5457750953941 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.26142 2 ALA 3 ALA 6 -0.54862 3 ALA 4 ALA 6 -1.22344 4 ALA 4 ALA 7 -0.63508 5 ALA 5 ALA 7 -1.45032 6 ALA 5 ALA 8 -0.63998 7 ALA 6 ALA 8 -1.14944 8 ALA 6 ALA 9 -0.56585 9 ALA 7 ALA 9 -1.30912 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.26142 2 ALA 3 ALA 6 -0.54862 3 ALA 4 ALA 6 -1.22344 4 ALA 4 ALA 7 -0.63508 5 ALA 5 ALA 7 -1.45032 6 ALA 5 ALA 8 -0.63998 7 ALA 6 ALA 8 -1.14944 8 ALA 6 ALA 9 -0.56585 9 ALA 7 ALA 9 -1.30912 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 11 ALA 13 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.75094015163729 VDW energy between peptide-group centers: -15.5300507482668 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.38795 2 ALA 3 ALA 6 -0.77120 3 ALA 4 ALA 6 -1.16436 4 ALA 4 ALA 7 -0.43032 5 ALA 5 ALA 7 -0.94485 6 ALA 6 ALA 8 -1.05010 7 ALA 6 ALA 9 -0.31348 8 ALA 7 ALA 9 -1.11120 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.38795 2 ALA 3 ALA 6 -0.77120 3 ALA 4 ALA 6 -1.16436 4 ALA 4 ALA 7 -0.43032 5 ALA 5 ALA 7 -0.94485 6 ALA 6 ALA 8 -1.05010 7 ALA 6 ALA 9 -0.31348 8 ALA 7 ALA 9 -1.11120 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 9 ALA 13 16 ALA 10 D 12 17 ALA 11 ALA 13 18 D 12 ALA 14 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.2346397780880 VDW energy between peptide-group centers: -14.3717898701497 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.80190 2 ALA 3 ALA 5 -1.10265 3 ALA 3 ALA 6 -0.32979 4 ALA 4 ALA 6 -0.93905 5 ALA 4 ALA 7 -0.31962 6 ALA 5 ALA 7 -1.13867 7 ALA 5 ALA 8 -0.37345 8 ALA 6 ALA 8 -1.29908 9 ALA 6 ALA 9 -0.55210 10 ALA 7 ALA 9 -1.41533 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.80190 2 ALA 3 ALA 5 -1.10265 3 ALA 3 ALA 6 -0.32979 4 ALA 4 ALA 6 -0.93905 5 ALA 4 ALA 7 -0.31962 6 ALA 5 ALA 7 -1.13867 7 ALA 5 ALA 8 -0.37345 8 ALA 6 ALA 8 -1.29908 9 ALA 6 ALA 9 -0.55210 10 ALA 7 ALA 9 -1.41533 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 13 17 ALA 9 ALA 14 18 ALA 10 D 12 19 ALA 10 ALA 13 20 ALA 10 ALA 14 21 ALA 11 ALA 13 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.7541957467249 VDW energy between peptide-group centers: -15.6562202371724 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.72766 2 ALA 3 ALA 5 -1.31299 3 ALA 4 ALA 6 -0.66747 4 ALA 4 ALA 7 -0.32639 5 ALA 5 ALA 7 -1.59984 6 ALA 5 ALA 8 -0.91171 7 ALA 6 ALA 8 -1.38231 8 ALA 6 ALA 9 -0.73221 9 ALA 7 ALA 9 -1.46635 10 ALA 8 ALA 10 -0.58659 11 ALA 9 ALA 14 -0.50168 12 ALA 10 ALA 13 -0.60897 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.72766 2 ALA 3 ALA 5 -1.31299 3 ALA 4 ALA 6 -0.66747 4 ALA 4 ALA 7 -0.32639 5 ALA 5 ALA 7 -1.59984 6 ALA 5 ALA 8 -0.91171 7 ALA 6 ALA 8 -1.38231 8 ALA 6 ALA 9 -0.73221 9 ALA 7 ALA 9 -1.46635 10 ALA 8 ALA 10 -0.58659 11 ALA 9 ALA 14 -0.50168 12 ALA 10 ALA 13 -0.60897 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 9 ALA 13 18 ALA 9 ALA 14 19 ALA 10 D 12 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3068773374857 VDW energy between peptide-group centers: -16.5552849411861 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.22783 2 ALA 2 ALA 5 -0.51634 3 ALA 3 ALA 5 -1.20199 4 ALA 3 ALA 6 -0.49222 5 ALA 4 ALA 6 -1.11937 6 ALA 4 ALA 7 -0.52985 7 ALA 5 ALA 7 -1.43594 8 ALA 5 ALA 8 -0.71910 9 ALA 6 ALA 8 -1.31460 10 ALA 6 ALA 9 -0.32291 11 ALA 7 ALA 9 -0.78639 12 ALA 8 ALA 10 -0.67267 13 ALA 10 ALA 13 -0.39689 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.22783 2 ALA 2 ALA 5 -0.51634 3 ALA 3 ALA 5 -1.20199 4 ALA 3 ALA 6 -0.49222 5 ALA 4 ALA 6 -1.11937 6 ALA 4 ALA 7 -0.52985 7 ALA 5 ALA 7 -1.43594 8 ALA 5 ALA 8 -0.71910 9 ALA 6 ALA 8 -1.31460 10 ALA 6 ALA 9 -0.32291 11 ALA 7 ALA 9 -0.78639 12 ALA 8 ALA 10 -0.67267 13 ALA 10 ALA 13 -0.39689 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 ALA 13 19 ALA 11 ALA 13 20 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.5169825851630 VDW energy between peptide-group centers: -15.4616561994809 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.93108 2 ALA 2 ALA 5 -0.39821 3 ALA 3 ALA 5 -1.20310 4 ALA 3 ALA 6 -0.72640 5 ALA 4 ALA 6 -1.55170 6 ALA 4 ALA 7 -0.83061 7 ALA 5 ALA 7 -1.35179 8 ALA 5 ALA 8 -0.38775 9 ALA 6 ALA 8 -0.92808 10 ALA 7 ALA 9 -0.86711 11 ALA 8 ALA 10 -0.65750 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.93108 2 ALA 2 ALA 5 -0.39821 3 ALA 3 ALA 5 -1.20310 4 ALA 3 ALA 6 -0.72640 5 ALA 4 ALA 6 -1.55170 6 ALA 4 ALA 7 -0.83061 7 ALA 5 ALA 7 -1.35179 8 ALA 5 ALA 8 -0.38775 9 ALA 6 ALA 8 -0.92808 10 ALA 7 ALA 9 -0.86711 11 ALA 8 ALA 10 -0.65750 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 ALA 13 17 ALA 9 ALA 14 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.0687677729535 VDW energy between peptide-group centers: -15.9681152775135 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.72706 2 ALA 3 ALA 5 -1.24221 3 ALA 3 ALA 6 -0.46808 4 ALA 4 ALA 6 -1.16466 5 ALA 4 ALA 7 -0.63941 6 ALA 5 ALA 7 -1.46497 7 ALA 5 ALA 8 -0.35860 8 ALA 6 ALA 8 -0.76399 9 ALA 6 ALA 9 -0.33697 10 ALA 7 ALA 9 -1.37874 11 ALA 8 ALA 10 -0.65844 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.72706 2 ALA 3 ALA 5 -1.24221 3 ALA 3 ALA 6 -0.46808 4 ALA 4 ALA 6 -1.16466 5 ALA 4 ALA 7 -0.63941 6 ALA 5 ALA 7 -1.46497 7 ALA 5 ALA 8 -0.35860 8 ALA 6 ALA 8 -0.76399 9 ALA 6 ALA 9 -0.33697 10 ALA 7 ALA 9 -1.37874 11 ALA 8 ALA 10 -0.65844 Helix 1 2 10 UNRES seq: helix 3 11 Velocities reset to random values, time 4295.63 Momenta zeroed out, time 4295.63 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 ALA 13 19 ALA 9 ALA 14 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 D 12 ALA 14 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.8230801955621 VDW energy between peptide-group centers: -17.6738635369749 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.04354 2 ALA 3 ALA 6 -0.40848 3 ALA 4 ALA 6 -1.08513 4 ALA 4 ALA 7 -0.45369 5 ALA 5 ALA 7 -1.15080 6 ALA 5 ALA 8 -0.74541 7 ALA 6 ALA 8 -1.48532 8 ALA 6 ALA 9 -0.70629 9 ALA 7 ALA 9 -1.07770 10 ALA 7 ALA 10 -0.38892 11 ALA 8 ALA 10 -1.04089 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.04354 2 ALA 3 ALA 6 -0.40848 3 ALA 4 ALA 6 -1.08513 4 ALA 4 ALA 7 -0.45369 5 ALA 5 ALA 7 -1.15080 6 ALA 5 ALA 8 -0.74541 7 ALA 6 ALA 8 -1.48532 8 ALA 6 ALA 9 -0.70629 9 ALA 7 ALA 9 -1.07770 10 ALA 7 ALA 10 -0.38892 11 ALA 8 ALA 10 -1.04089 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 ALA 14 17 ALA 11 ALA 13 18 D 12 ALA 14 19 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.2658051144256 VDW energy between peptide-group centers: -13.8051442721509 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.53436 2 ALA 3 ALA 6 -0.35053 3 ALA 4 ALA 6 -0.76529 4 ALA 4 ALA 7 -0.33050 5 ALA 5 ALA 7 -1.67446 6 ALA 5 ALA 8 -0.42530 7 ALA 6 ALA 8 -0.76255 8 ALA 6 ALA 9 -0.48395 9 ALA 7 ALA 9 -1.51384 10 ALA 8 ALA 10 -0.52490 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.53436 2 ALA 3 ALA 6 -0.35053 3 ALA 4 ALA 6 -0.76529 4 ALA 4 ALA 7 -0.33050 5 ALA 5 ALA 7 -1.67446 6 ALA 5 ALA 8 -0.42530 7 ALA 6 ALA 8 -0.76255 8 ALA 6 ALA 9 -0.48395 9 ALA 7 ALA 9 -1.51384 10 ALA 8 ALA 10 -0.52490 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.43074621050519 VDW energy between peptide-group centers: -14.9596051633978 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.61792 2 ALA 3 ALA 5 -1.02758 3 ALA 3 ALA 6 -0.45990 4 ALA 4 ALA 6 -1.18962 5 ALA 4 ALA 7 -0.38299 6 ALA 5 ALA 7 -0.92185 7 ALA 5 ALA 8 -0.35756 8 ALA 6 ALA 8 -1.18698 9 ALA 6 ALA 9 -0.38424 10 ALA 7 ALA 9 -1.06955 11 ALA 8 ALA 10 -0.58595 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.61792 2 ALA 3 ALA 5 -1.02758 3 ALA 3 ALA 6 -0.45990 4 ALA 4 ALA 6 -1.18962 5 ALA 4 ALA 7 -0.38299 6 ALA 5 ALA 7 -0.92185 7 ALA 5 ALA 8 -0.35756 8 ALA 6 ALA 8 -1.18698 9 ALA 6 ALA 9 -0.38424 10 ALA 7 ALA 9 -1.06955 11 ALA 8 ALA 10 -0.58595 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.9655872479636 VDW energy between peptide-group centers: -14.0016346027801 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60968 2 ALA 3 ALA 5 -1.37842 3 ALA 3 ALA 6 -0.63414 4 ALA 4 ALA 6 -1.08161 5 ALA 4 ALA 7 -0.71030 6 ALA 5 ALA 7 -1.51685 7 ALA 5 ALA 8 -0.73772 8 ALA 6 ALA 8 -1.35648 9 ALA 6 ALA 9 -0.45061 10 ALA 7 ALA 9 -1.33704 11 ALA 8 ALA 10 -0.57148 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60968 2 ALA 3 ALA 5 -1.37842 3 ALA 3 ALA 6 -0.63414 4 ALA 4 ALA 6 -1.08161 5 ALA 4 ALA 7 -0.71030 6 ALA 5 ALA 7 -1.51685 7 ALA 5 ALA 8 -0.73772 8 ALA 6 ALA 8 -1.35648 9 ALA 6 ALA 9 -0.45061 10 ALA 7 ALA 9 -1.33704 11 ALA 8 ALA 10 -0.57148 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.6421014311768 VDW energy between peptide-group centers: -14.8626098828919 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.53697 2 ALA 3 ALA 5 -1.18056 3 ALA 3 ALA 6 -0.40417 4 ALA 4 ALA 6 -1.31814 5 ALA 4 ALA 7 -0.59332 6 ALA 5 ALA 7 -1.31042 7 ALA 5 ALA 8 -0.43257 8 ALA 6 ALA 8 -0.92237 9 ALA 6 ALA 9 -0.53666 10 ALA 7 ALA 9 -1.30809 11 ALA 8 ALA 10 -0.59599 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.53697 2 ALA 3 ALA 5 -1.18056 3 ALA 3 ALA 6 -0.40417 4 ALA 4 ALA 6 -1.31814 5 ALA 4 ALA 7 -0.59332 6 ALA 5 ALA 7 -1.31042 7 ALA 5 ALA 8 -0.43257 8 ALA 6 ALA 8 -0.92237 9 ALA 6 ALA 9 -0.53666 10 ALA 7 ALA 9 -1.30809 11 ALA 8 ALA 10 -0.59599 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 17 ALA 19 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3788037597704 VDW energy between peptide-group centers: -13.4788921947258 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.72568 2 ALA 3 ALA 5 -1.26215 3 ALA 3 ALA 6 -0.48022 4 ALA 4 ALA 6 -1.48005 5 ALA 4 ALA 7 -0.60138 6 ALA 5 ALA 7 -1.65582 7 ALA 5 ALA 8 -0.74202 8 ALA 6 ALA 8 -1.27635 9 ALA 6 ALA 9 -0.60951 10 ALA 7 ALA 9 -1.15654 11 ALA 8 ALA 10 -0.56518 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.72568 2 ALA 3 ALA 5 -1.26215 3 ALA 3 ALA 6 -0.48022 4 ALA 4 ALA 6 -1.48005 5 ALA 4 ALA 7 -0.60138 6 ALA 5 ALA 7 -1.65582 7 ALA 5 ALA 8 -0.74202 8 ALA 6 ALA 8 -1.27635 9 ALA 6 ALA 9 -0.60951 10 ALA 7 ALA 9 -1.15654 11 ALA 8 ALA 10 -0.56518 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.6714607909185 VDW energy between peptide-group centers: -15.5437165609982 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.55385 2 ALA 3 ALA 6 -0.75350 3 ALA 4 ALA 6 -1.15551 4 ALA 4 ALA 7 -0.58195 5 ALA 5 ALA 7 -1.46756 6 ALA 5 ALA 8 -0.73330 7 ALA 6 ALA 8 -1.23033 8 ALA 6 ALA 9 -0.37614 9 ALA 7 ALA 9 -0.86895 10 ALA 8 ALA 10 -0.62714 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.55385 2 ALA 3 ALA 6 -0.75350 3 ALA 4 ALA 6 -1.15551 4 ALA 4 ALA 7 -0.58195 5 ALA 5 ALA 7 -1.46756 6 ALA 5 ALA 8 -0.73330 7 ALA 6 ALA 8 -1.23033 8 ALA 6 ALA 9 -0.37614 9 ALA 7 ALA 9 -0.86895 10 ALA 8 ALA 10 -0.62714 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.9964539525627 VDW energy between peptide-group centers: -17.0079015391928 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.29195 2 ALA 3 ALA 6 -0.60834 3 ALA 4 ALA 6 -0.85169 4 ALA 4 ALA 7 -0.54089 5 ALA 5 ALA 7 -1.32857 6 ALA 5 ALA 8 -0.76965 7 ALA 6 ALA 8 -1.37123 8 ALA 6 ALA 9 -0.55546 9 ALA 7 ALA 9 -1.35760 10 ALA 8 ALA 10 -0.78208 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.29195 2 ALA 3 ALA 6 -0.60834 3 ALA 4 ALA 6 -0.85169 4 ALA 4 ALA 7 -0.54089 5 ALA 5 ALA 7 -1.32857 6 ALA 5 ALA 8 -0.76965 7 ALA 6 ALA 8 -1.37123 8 ALA 6 ALA 9 -0.55546 9 ALA 7 ALA 9 -1.35760 10 ALA 8 ALA 10 -0.78208 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.2888703146082 VDW energy between peptide-group centers: -16.2240904650035 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.78104 2 ALA 3 ALA 5 -1.05657 3 ALA 3 ALA 6 -0.45304 4 ALA 4 ALA 6 -1.23903 5 ALA 4 ALA 7 -0.68860 6 ALA 5 ALA 7 -1.33717 7 ALA 5 ALA 8 -0.68795 8 ALA 6 ALA 8 -1.28115 9 ALA 6 ALA 9 -0.67155 10 ALA 7 ALA 9 -1.35880 11 ALA 8 ALA 10 -0.74977 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.78104 2 ALA 3 ALA 5 -1.05657 3 ALA 3 ALA 6 -0.45304 4 ALA 4 ALA 6 -1.23903 5 ALA 4 ALA 7 -0.68860 6 ALA 5 ALA 7 -1.33717 7 ALA 5 ALA 8 -0.68795 8 ALA 6 ALA 8 -1.28115 9 ALA 6 ALA 9 -0.67155 10 ALA 7 ALA 9 -1.35880 11 ALA 8 ALA 10 -0.74977 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 9 ALA 13 18 ALA 10 D 12 19 ALA 17 ALA 19 20 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.4964157340059 VDW energy between peptide-group centers: -15.6745673806656 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.74775 2 ALA 2 ALA 5 -0.34164 3 ALA 3 ALA 5 -1.40041 4 ALA 3 ALA 6 -0.41679 5 ALA 4 ALA 6 -1.00852 6 ALA 4 ALA 7 -0.48135 7 ALA 5 ALA 7 -1.48219 8 ALA 5 ALA 8 -0.76760 9 ALA 6 ALA 8 -1.27463 10 ALA 6 ALA 9 -0.73555 11 ALA 7 ALA 9 -1.45794 12 ALA 8 ALA 10 -0.62272 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.74775 2 ALA 2 ALA 5 -0.34164 3 ALA 3 ALA 5 -1.40041 4 ALA 3 ALA 6 -0.41679 5 ALA 4 ALA 6 -1.00852 6 ALA 4 ALA 7 -0.48135 7 ALA 5 ALA 7 -1.48219 8 ALA 5 ALA 8 -0.76760 9 ALA 6 ALA 8 -1.27463 10 ALA 6 ALA 9 -0.73555 11 ALA 7 ALA 9 -1.45794 12 ALA 8 ALA 10 -0.62272 Helix 1 1 10 UNRES seq: helix 2 11 Velocities reset to random values, time 4381.33 Momenta zeroed out, time 4381.33 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.0104440530252 VDW energy between peptide-group centers: -11.6628907579706 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.65938 2 ALA 2 ALA 5 -0.31670 3 ALA 3 ALA 5 -1.41401 4 ALA 3 ALA 6 -0.56225 5 ALA 4 ALA 6 -0.91719 6 ALA 4 ALA 7 -0.49480 7 ALA 5 ALA 7 -1.49359 8 ALA 5 ALA 8 -1.08704 9 ALA 6 ALA 8 -1.94602 10 ALA 6 ALA 9 -0.75131 11 ALA 7 ALA 9 -1.41171 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.65938 2 ALA 2 ALA 5 -0.31670 3 ALA 3 ALA 5 -1.41401 4 ALA 3 ALA 6 -0.56225 5 ALA 4 ALA 6 -0.91719 6 ALA 4 ALA 7 -0.49480 7 ALA 5 ALA 7 -1.49359 8 ALA 5 ALA 8 -1.08704 9 ALA 6 ALA 8 -1.94602 10 ALA 6 ALA 9 -0.75131 11 ALA 7 ALA 9 -1.41171 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 9 D 12 16 ALA 9 ALA 13 17 ALA 10 D 12 18 ALA 11 ALA 13 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.3403472041540 VDW energy between peptide-group centers: -13.9479416683599 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.63648 2 ALA 2 ALA 5 -0.34110 3 ALA 3 ALA 5 -1.49064 4 ALA 3 ALA 6 -0.73554 5 ALA 4 ALA 6 -1.40105 6 ALA 4 ALA 7 -0.39090 7 ALA 5 ALA 7 -1.21525 8 ALA 5 ALA 8 -0.38124 9 ALA 6 ALA 8 -1.04854 10 ALA 6 ALA 9 -0.30103 11 ALA 7 ALA 9 -0.88971 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.63648 2 ALA 2 ALA 5 -0.34110 3 ALA 3 ALA 5 -1.49064 4 ALA 3 ALA 6 -0.73554 5 ALA 4 ALA 6 -1.40105 6 ALA 4 ALA 7 -0.39090 7 ALA 5 ALA 7 -1.21525 8 ALA 5 ALA 8 -0.38124 9 ALA 6 ALA 8 -1.04854 10 ALA 6 ALA 9 -0.30103 11 ALA 7 ALA 9 -0.88971 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 11 ALA 13 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -8.89164957784486 VDW energy between peptide-group centers: -14.4468929970235 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.65273 2 ALA 3 ALA 5 -1.18265 3 ALA 3 ALA 6 -0.51875 4 ALA 4 ALA 6 -1.32156 5 ALA 5 ALA 7 -0.92588 6 ALA 6 ALA 8 -1.01100 7 ALA 6 ALA 9 -0.36178 8 ALA 7 ALA 9 -0.89690 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.65273 2 ALA 3 ALA 5 -1.18265 3 ALA 3 ALA 6 -0.51875 4 ALA 4 ALA 6 -1.32156 5 ALA 5 ALA 7 -0.92588 6 ALA 6 ALA 8 -1.01100 7 ALA 6 ALA 9 -0.36178 8 ALA 7 ALA 9 -0.89690 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.6515550615096 VDW energy between peptide-group centers: -14.0546126691808 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.51038 2 ALA 3 ALA 5 -1.42864 3 ALA 3 ALA 6 -0.62138 4 ALA 4 ALA 6 -1.25292 5 ALA 4 ALA 7 -0.51440 6 ALA 5 ALA 7 -1.25810 7 ALA 5 ALA 8 -0.55533 8 ALA 6 ALA 8 -1.25538 9 ALA 6 ALA 9 -0.57787 10 ALA 7 ALA 9 -1.14822 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.51038 2 ALA 3 ALA 5 -1.42864 3 ALA 3 ALA 6 -0.62138 4 ALA 4 ALA 6 -1.25292 5 ALA 4 ALA 7 -0.51440 6 ALA 5 ALA 7 -1.25810 7 ALA 5 ALA 8 -0.55533 8 ALA 6 ALA 8 -1.25538 9 ALA 6 ALA 9 -0.57787 10 ALA 7 ALA 9 -1.14822 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 8 ALA 10 16 ALA 9 ALA 11 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.1135599468367 VDW energy between peptide-group centers: -14.8676902305091 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.60517 2 ALA 3 ALA 6 -0.82618 3 ALA 4 ALA 6 -1.15253 4 ALA 4 ALA 7 -0.82806 5 ALA 5 ALA 7 -1.47158 6 ALA 5 ALA 8 -0.76736 7 ALA 6 ALA 8 -1.20016 8 ALA 6 ALA 9 -0.60740 9 ALA 7 ALA 9 -1.28213 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.60517 2 ALA 3 ALA 6 -0.82618 3 ALA 4 ALA 6 -1.15253 4 ALA 4 ALA 7 -0.82806 5 ALA 5 ALA 7 -1.47158 6 ALA 5 ALA 8 -0.76736 7 ALA 6 ALA 8 -1.20016 8 ALA 6 ALA 9 -0.60740 9 ALA 7 ALA 9 -1.28213 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 5 ALA 14 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.6385621904248 VDW energy between peptide-group centers: -15.7912889239841 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.57624 2 ALA 3 ALA 5 -1.31142 3 ALA 3 ALA 6 -0.72574 4 ALA 4 ALA 6 -1.48332 5 ALA 4 ALA 7 -0.61295 6 ALA 5 ALA 7 -1.03652 7 ALA 5 ALA 8 -0.66208 8 ALA 6 ALA 8 -1.52847 9 ALA 6 ALA 9 -0.45797 10 ALA 7 ALA 9 -0.83928 11 ALA 8 ALA 10 -0.67156 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.57624 2 ALA 3 ALA 5 -1.31142 3 ALA 3 ALA 6 -0.72574 4 ALA 4 ALA 6 -1.48332 5 ALA 4 ALA 7 -0.61295 6 ALA 5 ALA 7 -1.03652 7 ALA 5 ALA 8 -0.66208 8 ALA 6 ALA 8 -1.52847 9 ALA 6 ALA 9 -0.45797 10 ALA 7 ALA 9 -0.83928 11 ALA 8 ALA 10 -0.67156 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 8 D 12 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 14 ALA 16 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.70859947000945 VDW energy between peptide-group centers: -13.7005129657600 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.02278 2 ALA 4 ALA 6 -0.78948 3 ALA 4 ALA 7 -0.41736 4 ALA 5 ALA 7 -1.89997 5 ALA 5 ALA 8 -0.47466 6 ALA 6 ALA 8 -0.88597 7 ALA 6 ALA 9 -0.35160 8 ALA 7 ALA 9 -1.33885 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.02278 2 ALA 4 ALA 6 -0.78948 3 ALA 4 ALA 7 -0.41736 4 ALA 5 ALA 7 -1.89997 5 ALA 5 ALA 8 -0.47466 6 ALA 6 ALA 8 -0.88597 7 ALA 6 ALA 9 -0.35160 8 ALA 7 ALA 9 -1.33885 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 13 9 ALA 5 ALA 14 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 8 D 12 16 ALA 9 ALA 11 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -8.82320197673610 VDW energy between peptide-group centers: -14.1575235665530 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.55955 2 ALA 3 ALA 5 -0.66467 3 ALA 4 ALA 6 -1.46273 4 ALA 4 ALA 7 -0.39592 5 ALA 5 ALA 7 -1.03871 6 ALA 5 ALA 8 -0.37388 7 ALA 6 ALA 8 -1.47447 8 ALA 7 ALA 9 -0.66602 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.55955 2 ALA 3 ALA 5 -0.66467 3 ALA 4 ALA 6 -1.46273 4 ALA 4 ALA 7 -0.39592 5 ALA 5 ALA 7 -1.03871 6 ALA 5 ALA 8 -0.37388 7 ALA 6 ALA 8 -1.47447 8 ALA 7 ALA 9 -0.66602 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 13 10 ALA 5 ALA 14 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 9 ALA 11 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.19916178754331 VDW energy between peptide-group centers: -14.0152631244412 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.04869 2 ALA 3 ALA 6 -0.43155 3 ALA 4 ALA 6 -1.29794 4 ALA 4 ALA 7 -0.53925 5 ALA 5 ALA 7 -1.21304 6 ALA 5 ALA 8 -0.67985 7 ALA 6 ALA 8 -1.43523 8 ALA 7 ALA 9 -0.54982 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.04869 2 ALA 3 ALA 6 -0.43155 3 ALA 4 ALA 6 -1.29794 4 ALA 4 ALA 7 -0.53925 5 ALA 5 ALA 7 -1.21304 6 ALA 5 ALA 8 -0.67985 7 ALA 6 ALA 8 -1.43523 8 ALA 7 ALA 9 -0.54982 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 5 ALA 13 13 ALA 5 ALA 14 14 ALA 6 ALA 8 15 ALA 6 ALA 9 16 ALA 7 ALA 9 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 D 12 20 ALA 9 ALA 11 21 ALA 9 D 12 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.2481788816059 VDW energy between peptide-group centers: -17.0839130404270 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.16082 2 ALA 3 ALA 6 -0.59906 3 ALA 4 ALA 6 -1.26311 4 ALA 4 ALA 7 -0.59736 5 ALA 5 ALA 7 -1.00082 6 ALA 5 ALA 8 -0.69063 7 ALA 5 ALA 13 -0.42299 8 ALA 6 ALA 8 -1.34128 9 ALA 6 ALA 9 -0.38079 10 ALA 7 ALA 9 -0.77731 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.16082 2 ALA 3 ALA 6 -0.59906 3 ALA 4 ALA 6 -1.26311 4 ALA 4 ALA 7 -0.59736 5 ALA 5 ALA 7 -1.00082 6 ALA 5 ALA 8 -0.69063 7 ALA 5 ALA 13 -0.42299 8 ALA 6 ALA 8 -1.34128 9 ALA 6 ALA 9 -0.38079 10 ALA 7 ALA 9 -0.77731 Helix 1 3 9 UNRES seq: helix 4 10 Velocities reset to random values, time 4464.40 Momenta zeroed out, time 4464.40 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 13 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.2033617230008 VDW energy between peptide-group centers: -14.1052897534462 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.46596 2 ALA 3 ALA 6 -0.81810 3 ALA 4 ALA 6 -1.60703 4 ALA 4 ALA 7 -0.72034 5 ALA 5 ALA 7 -1.29525 6 ALA 5 ALA 8 -0.60838 7 ALA 6 ALA 8 -1.19230 8 ALA 6 ALA 9 -0.34653 9 ALA 7 ALA 9 -0.91009 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.46596 2 ALA 3 ALA 6 -0.81810 3 ALA 4 ALA 6 -1.60703 4 ALA 4 ALA 7 -0.72034 5 ALA 5 ALA 7 -1.29525 6 ALA 5 ALA 8 -0.60838 7 ALA 6 ALA 8 -1.19230 8 ALA 6 ALA 9 -0.34653 9 ALA 7 ALA 9 -0.91009 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 13 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.67703234960240 VDW energy between peptide-group centers: -14.7414776310958 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.36012 2 ALA 3 ALA 6 -0.60608 3 ALA 4 ALA 6 -0.96845 4 ALA 4 ALA 7 -0.53263 5 ALA 5 ALA 7 -1.58624 6 ALA 5 ALA 8 -0.61956 7 ALA 6 ALA 8 -1.06389 8 ALA 7 ALA 9 -0.79410 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.36012 2 ALA 3 ALA 6 -0.60608 3 ALA 4 ALA 6 -0.96845 4 ALA 4 ALA 7 -0.53263 5 ALA 5 ALA 7 -1.58624 6 ALA 5 ALA 8 -0.61956 7 ALA 6 ALA 8 -1.06389 8 ALA 7 ALA 9 -0.79410 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 8 D 12 15 ALA 9 ALA 11 16 ALA 9 D 12 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.13036878089593 VDW energy between peptide-group centers: -14.9512738667376 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.51883 2 ALA 3 ALA 5 -1.07701 3 ALA 3 ALA 6 -0.49206 4 ALA 4 ALA 6 -1.29805 5 ALA 4 ALA 7 -0.47013 6 ALA 5 ALA 7 -0.93048 7 ALA 5 ALA 8 -0.42547 8 ALA 6 ALA 8 -1.34254 9 ALA 7 ALA 9 -0.67324 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.51883 2 ALA 3 ALA 5 -1.07701 3 ALA 3 ALA 6 -0.49206 4 ALA 4 ALA 6 -1.29805 5 ALA 4 ALA 7 -0.47013 6 ALA 5 ALA 7 -0.93048 7 ALA 5 ALA 8 -0.42547 8 ALA 6 ALA 8 -1.34254 9 ALA 7 ALA 9 -0.67324 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 9 D 12 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.1466945434474 VDW energy between peptide-group centers: -12.6251908164304 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52093 2 ALA 3 ALA 5 -0.67362 3 ALA 4 ALA 6 -1.04429 4 ALA 4 ALA 7 -0.46546 5 ALA 5 ALA 7 -1.47593 6 ALA 5 ALA 8 -0.74854 7 ALA 6 ALA 8 -1.53145 8 ALA 6 ALA 9 -0.77048 9 ALA 7 ALA 9 -1.59492 10 ALA 8 ALA 10 -0.73714 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52093 2 ALA 3 ALA 5 -0.67362 3 ALA 4 ALA 6 -1.04429 4 ALA 4 ALA 7 -0.46546 5 ALA 5 ALA 7 -1.47593 6 ALA 5 ALA 8 -0.74854 7 ALA 6 ALA 8 -1.53145 8 ALA 6 ALA 9 -0.77048 9 ALA 7 ALA 9 -1.59492 10 ALA 8 ALA 10 -0.73714 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 9 ALA 11 18 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.0470514488906 VDW energy between peptide-group centers: -13.7541497481276 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.88194 2 ALA 4 ALA 6 -1.09207 3 ALA 4 ALA 7 -0.55946 4 ALA 5 ALA 7 -1.64341 5 ALA 5 ALA 8 -0.68030 6 ALA 6 ALA 8 -0.98025 7 ALA 6 ALA 9 -0.48715 8 ALA 7 ALA 9 -1.22560 9 ALA 8 ALA 10 -0.68416 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.88194 2 ALA 4 ALA 6 -1.09207 3 ALA 4 ALA 7 -0.55946 4 ALA 5 ALA 7 -1.64341 5 ALA 5 ALA 8 -0.68030 6 ALA 6 ALA 8 -0.98025 7 ALA 6 ALA 9 -0.48715 8 ALA 7 ALA 9 -1.22560 9 ALA 8 ALA 10 -0.68416 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 13 ALA 15 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.3031691536774 VDW energy between peptide-group centers: -12.1170818577447 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.64493 2 ALA 3 ALA 5 -1.44383 3 ALA 3 ALA 6 -0.69975 4 ALA 4 ALA 6 -1.71972 5 ALA 4 ALA 7 -0.74493 6 ALA 5 ALA 7 -1.23255 7 ALA 5 ALA 8 -0.53744 8 ALA 6 ALA 8 -1.20286 9 ALA 7 ALA 9 -0.79431 10 ALA 8 ALA 10 -0.79823 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.64493 2 ALA 3 ALA 5 -1.44383 3 ALA 3 ALA 6 -0.69975 4 ALA 4 ALA 6 -1.71972 5 ALA 4 ALA 7 -0.74493 6 ALA 5 ALA 7 -1.23255 7 ALA 5 ALA 8 -0.53744 8 ALA 6 ALA 8 -1.20286 9 ALA 7 ALA 9 -0.79431 10 ALA 8 ALA 10 -0.79823 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.4635398709064 VDW energy between peptide-group centers: -14.4137752454108 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.41903 2 ALA 3 ALA 6 -0.73398 3 ALA 4 ALA 6 -1.07918 4 ALA 4 ALA 7 -0.57830 5 ALA 5 ALA 7 -1.33519 6 ALA 5 ALA 8 -0.49313 7 ALA 6 ALA 8 -0.96576 8 ALA 7 ALA 9 -1.00986 9 ALA 8 ALA 10 -0.87041 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.41903 2 ALA 3 ALA 6 -0.73398 3 ALA 4 ALA 6 -1.07918 4 ALA 4 ALA 7 -0.57830 5 ALA 5 ALA 7 -1.33519 6 ALA 5 ALA 8 -0.49313 7 ALA 6 ALA 8 -0.96576 8 ALA 7 ALA 9 -1.00986 9 ALA 8 ALA 10 -0.87041 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 9 ALA 11 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.90834472800600 VDW energy between peptide-group centers: -14.6975401396298 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.56596 2 ALA 3 ALA 5 -1.28607 3 ALA 3 ALA 6 -0.62990 4 ALA 4 ALA 6 -1.11109 5 ALA 4 ALA 7 -0.62710 6 ALA 5 ALA 7 -1.45339 7 ALA 5 ALA 8 -0.39068 8 ALA 6 ALA 8 -0.78995 9 ALA 7 ALA 9 -0.91459 10 ALA 8 ALA 10 -0.61993 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.56596 2 ALA 3 ALA 5 -1.28607 3 ALA 3 ALA 6 -0.62990 4 ALA 4 ALA 6 -1.11109 5 ALA 4 ALA 7 -0.62710 6 ALA 5 ALA 7 -1.45339 7 ALA 5 ALA 8 -0.39068 8 ALA 6 ALA 8 -0.78995 9 ALA 7 ALA 9 -0.91459 10 ALA 8 ALA 10 -0.61993 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 7 ALA 11 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 D 12 20 ALA 9 ALA 11 21 D 12 ALA 14 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7072206328568 VDW energy between peptide-group centers: -13.8281743109868 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.59043 2 ALA 3 ALA 5 -1.02296 3 ALA 3 ALA 6 -0.37159 4 ALA 4 ALA 6 -1.38119 5 ALA 4 ALA 7 -0.57062 6 ALA 5 ALA 7 -1.27092 7 ALA 5 ALA 8 -0.55236 8 ALA 6 ALA 8 -1.28730 9 ALA 6 ALA 9 -0.95240 10 ALA 7 ALA 9 -1.46764 11 ALA 7 ALA 10 -0.37529 12 ALA 8 ALA 10 -0.69533 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.59043 2 ALA 3 ALA 5 -1.02296 3 ALA 3 ALA 6 -0.37159 4 ALA 4 ALA 6 -1.38119 5 ALA 4 ALA 7 -0.57062 6 ALA 5 ALA 7 -1.27092 7 ALA 5 ALA 8 -0.55236 8 ALA 6 ALA 8 -1.28730 9 ALA 6 ALA 9 -0.95240 10 ALA 7 ALA 9 -1.46764 11 ALA 7 ALA 10 -0.37529 12 ALA 8 ALA 10 -0.69533 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 7 ALA 11 17 ALA 7 D 12 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 8 D 12 21 ALA 9 ALA 11 22 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.8825264126350 VDW energy between peptide-group centers: -13.2207782385500 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.31966 2 ALA 3 ALA 6 -0.45747 3 ALA 4 ALA 6 -0.93040 4 ALA 4 ALA 7 -0.54396 5 ALA 5 ALA 7 -1.66724 6 ALA 5 ALA 8 -0.98476 7 ALA 6 ALA 8 -1.44389 8 ALA 6 ALA 9 -0.39648 9 ALA 7 ALA 9 -1.05124 10 ALA 7 ALA 10 -0.31228 11 ALA 8 ALA 10 -1.09474 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.31966 2 ALA 3 ALA 6 -0.45747 3 ALA 4 ALA 6 -0.93040 4 ALA 4 ALA 7 -0.54396 5 ALA 5 ALA 7 -1.66724 6 ALA 5 ALA 8 -0.98476 7 ALA 6 ALA 8 -1.44389 8 ALA 6 ALA 9 -0.39648 9 ALA 7 ALA 9 -1.05124 10 ALA 7 ALA 10 -0.31228 11 ALA 8 ALA 10 -1.09474 Helix 1 3 10 UNRES seq: helix 4 11 Velocities reset to random values, time 4546.40 Momenta zeroed out, time 4546.40 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 7 ALA 11 15 ALA 7 D 12 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 D 12 19 ALA 9 ALA 11 20 D 12 ALA 14 21 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.3225344779829 VDW energy between peptide-group centers: -15.0300624952322 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.89376 2 ALA 2 ALA 5 -0.35101 3 ALA 3 ALA 5 -1.16513 4 ALA 3 ALA 6 -0.50547 5 ALA 4 ALA 6 -1.03523 6 ALA 4 ALA 7 -0.59696 7 ALA 5 ALA 7 -1.35476 8 ALA 5 ALA 8 -0.38094 9 ALA 6 ALA 8 -0.94138 10 ALA 7 ALA 9 -1.05195 11 ALA 8 ALA 10 -0.72818 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.89376 2 ALA 2 ALA 5 -0.35101 3 ALA 3 ALA 5 -1.16513 4 ALA 3 ALA 6 -0.50547 5 ALA 4 ALA 6 -1.03523 6 ALA 4 ALA 7 -0.59696 7 ALA 5 ALA 7 -1.35476 8 ALA 5 ALA 8 -0.38094 9 ALA 6 ALA 8 -0.94138 10 ALA 7 ALA 9 -1.05195 11 ALA 8 ALA 10 -0.72818 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 4 D 12 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 D 12 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 7 ALA 11 18 ALA 7 D 12 19 ALA 8 ALA 10 20 ALA 8 ALA 11 21 ALA 8 D 12 22 ALA 9 ALA 11 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.6729094190575 VDW energy between peptide-group centers: -14.2532566481061 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.90154 2 ALA 2 ALA 5 -0.31868 3 ALA 3 ALA 5 -1.33788 4 ALA 3 ALA 6 -0.81040 5 ALA 4 ALA 6 -1.53626 6 ALA 4 ALA 7 -0.57192 7 ALA 5 ALA 7 -1.02393 8 ALA 5 ALA 8 -0.53861 9 ALA 6 ALA 8 -1.31521 10 ALA 7 ALA 9 -0.71392 11 ALA 8 ALA 10 -1.05182 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.90154 2 ALA 2 ALA 5 -0.31868 3 ALA 3 ALA 5 -1.33788 4 ALA 3 ALA 6 -0.81040 5 ALA 4 ALA 6 -1.53626 6 ALA 4 ALA 7 -0.57192 7 ALA 5 ALA 7 -1.02393 8 ALA 5 ALA 8 -0.53861 9 ALA 6 ALA 8 -1.31521 10 ALA 7 ALA 9 -0.71392 11 ALA 8 ALA 10 -1.05182 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 4 D 12 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 5 D 12 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 6 ALA 10 16 ALA 6 ALA 11 17 ALA 7 ALA 9 18 ALA 7 ALA 10 19 ALA 7 ALA 11 20 ALA 7 D 12 21 ALA 8 ALA 10 22 ALA 8 ALA 11 23 ALA 8 D 12 24 ALA 9 ALA 11 25 ALA 16 ALA 18 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8528522722190 VDW energy between peptide-group centers: -13.2454910935867 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.78463 2 ALA 4 ALA 6 -1.21325 3 ALA 4 ALA 7 -0.58277 4 ALA 5 ALA 7 -1.47851 5 ALA 5 ALA 8 -0.83552 6 ALA 6 ALA 8 -1.37714 7 ALA 6 ALA 9 -0.87447 8 ALA 7 ALA 9 -1.52135 9 ALA 7 ALA 10 -0.89541 10 ALA 8 ALA 10 -1.36115 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.78463 2 ALA 4 ALA 6 -1.21325 3 ALA 4 ALA 7 -0.58277 4 ALA 5 ALA 7 -1.47851 5 ALA 5 ALA 8 -0.83552 6 ALA 6 ALA 8 -1.37714 7 ALA 6 ALA 9 -0.87447 8 ALA 7 ALA 9 -1.52135 9 ALA 7 ALA 10 -0.89541 10 ALA 8 ALA 10 -1.36115 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 7 ALA 11 15 ALA 7 D 12 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 D 12 19 ALA 9 ALA 11 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.5233341145568 VDW energy between peptide-group centers: -15.4820159473924 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.70182 2 ALA 3 ALA 5 -0.86529 3 ALA 3 ALA 6 -0.33771 4 ALA 4 ALA 6 -1.37258 5 ALA 4 ALA 7 -0.76857 6 ALA 5 ALA 7 -1.44851 7 ALA 5 ALA 8 -0.47924 8 ALA 6 ALA 8 -0.87206 9 ALA 7 ALA 9 -0.77193 10 ALA 8 ALA 10 -0.95477 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.70182 2 ALA 3 ALA 5 -0.86529 3 ALA 3 ALA 6 -0.33771 4 ALA 4 ALA 6 -1.37258 5 ALA 4 ALA 7 -0.76857 6 ALA 5 ALA 7 -1.44851 7 ALA 5 ALA 8 -0.47924 8 ALA 6 ALA 8 -0.87206 9 ALA 7 ALA 9 -0.77193 10 ALA 8 ALA 10 -0.95477 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.7235489449536 VDW energy between peptide-group centers: -15.1262060447140 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.72351 2 ALA 3 ALA 5 -1.13541 3 ALA 3 ALA 6 -0.65768 4 ALA 4 ALA 6 -1.50063 5 ALA 4 ALA 7 -0.66652 6 ALA 5 ALA 7 -1.07875 7 ALA 5 ALA 8 -0.39401 8 ALA 6 ALA 8 -1.05410 9 ALA 7 ALA 9 -0.57349 10 ALA 8 ALA 10 -0.65120 11 ALA 19 ALA 21 -0.97985 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.72351 2 ALA 3 ALA 5 -1.13541 3 ALA 3 ALA 6 -0.65768 4 ALA 4 ALA 6 -1.50063 5 ALA 4 ALA 7 -0.66652 6 ALA 5 ALA 7 -1.07875 7 ALA 5 ALA 8 -0.39401 8 ALA 6 ALA 8 -1.05410 9 ALA 7 ALA 9 -0.57349 10 ALA 8 ALA 10 -0.65120 11 ALA 19 ALA 21 -0.97985 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.4976807024690 VDW energy between peptide-group centers: -13.4083324003469 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.31562 2 ALA 3 ALA 6 -0.60813 3 ALA 4 ALA 6 -1.40228 4 ALA 4 ALA 7 -0.75849 5 ALA 5 ALA 7 -1.62202 6 ALA 5 ALA 8 -0.66280 7 ALA 6 ALA 8 -1.30790 8 ALA 7 ALA 9 -0.92431 9 ALA 8 ALA 10 -0.59007 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.31562 2 ALA 3 ALA 6 -0.60813 3 ALA 4 ALA 6 -1.40228 4 ALA 4 ALA 7 -0.75849 5 ALA 5 ALA 7 -1.62202 6 ALA 5 ALA 8 -0.66280 7 ALA 6 ALA 8 -1.30790 8 ALA 7 ALA 9 -0.92431 9 ALA 8 ALA 10 -0.59007 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 17 ALA 20 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.2253870630798 VDW energy between peptide-group centers: -18.5784781458694 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.58459 2 ALA 3 ALA 5 -1.14081 3 ALA 3 ALA 6 -0.48596 4 ALA 4 ALA 6 -1.17377 5 ALA 4 ALA 7 -0.48910 6 ALA 5 ALA 7 -1.13878 7 ALA 5 ALA 8 -0.68373 8 ALA 6 ALA 8 -1.25919 9 ALA 6 ALA 9 -0.62971 10 ALA 7 ALA 9 -1.04214 11 ALA 8 ALA 10 -0.73172 12 ALA 18 ALA 20 -1.06285 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.58459 2 ALA 3 ALA 5 -1.14081 3 ALA 3 ALA 6 -0.48596 4 ALA 4 ALA 6 -1.17377 5 ALA 4 ALA 7 -0.48910 6 ALA 5 ALA 7 -1.13878 7 ALA 5 ALA 8 -0.68373 8 ALA 6 ALA 8 -1.25919 9 ALA 6 ALA 9 -0.62971 10 ALA 7 ALA 9 -1.04214 11 ALA 8 ALA 10 -0.73172 12 ALA 18 ALA 20 -1.06285 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 D 12 20 ALA 9 ALA 11 21 ALA 9 D 12 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.9306550998899 VDW energy between peptide-group centers: -14.0896322810530 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.95562 2 ALA 2 ALA 5 -0.57779 3 ALA 3 ALA 5 -1.98154 4 ALA 3 ALA 6 -1.00508 5 ALA 4 ALA 6 -1.36013 6 ALA 4 ALA 7 -0.67796 7 ALA 5 ALA 7 -1.46110 8 ALA 5 ALA 8 -0.74074 9 ALA 6 ALA 8 -1.31468 10 ALA 6 ALA 9 -0.69544 11 ALA 7 ALA 9 -1.38831 12 ALA 7 ALA 10 -0.30639 13 ALA 8 ALA 10 -0.86344 14 ALA 17 ALA 19 -1.21548 15 ALA 17 ALA 20 -0.34827 16 ALA 18 ALA 20 -0.89732 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.95562 2 ALA 2 ALA 5 -0.57779 3 ALA 3 ALA 5 -1.98154 4 ALA 3 ALA 6 -1.00508 5 ALA 4 ALA 6 -1.36013 6 ALA 4 ALA 7 -0.67796 7 ALA 5 ALA 7 -1.46110 8 ALA 5 ALA 8 -0.74074 9 ALA 6 ALA 8 -1.31468 10 ALA 6 ALA 9 -0.69544 11 ALA 7 ALA 9 -1.38831 12 ALA 7 ALA 10 -0.30639 13 ALA 8 ALA 10 -0.86344 14 ALA 17 ALA 19 -1.21548 15 ALA 17 ALA 20 -0.34827 16 ALA 18 ALA 20 -0.89732 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 16 ALA 18 18 ALA 17 ALA 19 19 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.3621271246139 VDW energy between peptide-group centers: -17.4608619982151 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.86082 2 ALA 2 ALA 5 -0.32011 3 ALA 3 ALA 5 -1.14233 4 ALA 3 ALA 6 -0.51996 5 ALA 4 ALA 6 -1.10558 6 ALA 4 ALA 7 -0.47094 7 ALA 5 ALA 7 -0.97595 8 ALA 5 ALA 8 -0.34178 9 ALA 6 ALA 8 -0.91354 10 ALA 6 ALA 9 -0.35478 11 ALA 7 ALA 9 -1.04834 12 ALA 17 ALA 19 -0.51569 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.86082 2 ALA 2 ALA 5 -0.32011 3 ALA 3 ALA 5 -1.14233 4 ALA 3 ALA 6 -0.51996 5 ALA 4 ALA 6 -1.10558 6 ALA 4 ALA 7 -0.47094 7 ALA 5 ALA 7 -0.97595 8 ALA 5 ALA 8 -0.34178 9 ALA 6 ALA 8 -0.91354 10 ALA 6 ALA 9 -0.35478 11 ALA 7 ALA 9 -1.04834 12 ALA 17 ALA 19 -0.51569 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 16 ALA 18 20 ALA 16 ALA 19 21 ALA 17 ALA 19 22 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.9864232713495 VDW energy between peptide-group centers: -13.1654548204865 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.02048 2 ALA 3 ALA 5 -1.19668 3 ALA 3 ALA 6 -0.49029 4 ALA 4 ALA 6 -1.78622 5 ALA 4 ALA 7 -1.04167 6 ALA 5 ALA 7 -1.74588 7 ALA 5 ALA 8 -0.79883 8 ALA 6 ALA 8 -1.24725 9 ALA 6 ALA 9 -0.45957 10 ALA 7 ALA 9 -1.13892 11 ALA 8 ALA 10 -0.56578 12 ALA 16 ALA 18 -0.55133 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.02048 2 ALA 3 ALA 5 -1.19668 3 ALA 3 ALA 6 -0.49029 4 ALA 4 ALA 6 -1.78622 5 ALA 4 ALA 7 -1.04167 6 ALA 5 ALA 7 -1.74588 7 ALA 5 ALA 8 -0.79883 8 ALA 6 ALA 8 -1.24725 9 ALA 6 ALA 9 -0.45957 10 ALA 7 ALA 9 -1.13892 11 ALA 8 ALA 10 -0.56578 12 ALA 16 ALA 18 -0.55133 Helix 1 2 9 UNRES seq: helix 3 10 Velocities reset to random values, time 4646.11 Momenta zeroed out, time 4646.11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 16 ALA 18 15 ALA 16 ALA 19 16 ALA 17 ALA 19 17 ALA 18 ALA 20 18 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.47077415814980 VDW energy between peptide-group centers: -18.1432915435347 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52708 2 ALA 3 ALA 5 -0.90924 3 ALA 4 ALA 6 -0.90630 4 ALA 4 ALA 7 -0.31929 5 ALA 5 ALA 7 -1.04295 6 ALA 5 ALA 8 -0.54921 7 ALA 6 ALA 8 -1.11533 8 ALA 7 ALA 9 -0.52829 9 ALA 8 ALA 10 -0.60586 10 ALA 16 ALA 18 -0.74497 11 ALA 18 ALA 20 -0.50348 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52708 2 ALA 3 ALA 5 -0.90924 3 ALA 4 ALA 6 -0.90630 4 ALA 4 ALA 7 -0.31929 5 ALA 5 ALA 7 -1.04295 6 ALA 5 ALA 8 -0.54921 7 ALA 6 ALA 8 -1.11533 8 ALA 7 ALA 9 -0.52829 9 ALA 8 ALA 10 -0.60586 10 ALA 16 ALA 18 -0.74497 11 ALA 18 ALA 20 -0.50348 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 16 ALA 18 17 ALA 16 ALA 19 18 ALA 17 ALA 19 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8873026693011 VDW energy between peptide-group centers: -17.3160683166353 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.16713 2 ALA 2 ALA 5 -0.32734 3 ALA 3 ALA 5 -1.25553 4 ALA 3 ALA 6 -0.50919 5 ALA 4 ALA 6 -1.38083 6 ALA 4 ALA 7 -0.37046 7 ALA 5 ALA 7 -0.95039 8 ALA 5 ALA 8 -0.51002 9 ALA 6 ALA 8 -1.43035 10 ALA 6 ALA 9 -0.45536 11 ALA 7 ALA 9 -0.99468 12 ALA 8 ALA 10 -0.75340 13 ALA 18 ALA 20 -0.57242 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.16713 2 ALA 2 ALA 5 -0.32734 3 ALA 3 ALA 5 -1.25553 4 ALA 3 ALA 6 -0.50919 5 ALA 4 ALA 6 -1.38083 6 ALA 4 ALA 7 -0.37046 7 ALA 5 ALA 7 -0.95039 8 ALA 5 ALA 8 -0.51002 9 ALA 6 ALA 8 -1.43035 10 ALA 6 ALA 9 -0.45536 11 ALA 7 ALA 9 -0.99468 12 ALA 8 ALA 10 -0.75340 13 ALA 18 ALA 20 -0.57242 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 16 ALA 18 19 ALA 16 ALA 19 20 ALA 17 ALA 19 21 ALA 17 ALA 20 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.0290307562439 VDW energy between peptide-group centers: -19.5912338948211 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.77183 2 ALA 2 ALA 5 -0.49002 3 ALA 3 ALA 5 -1.63553 4 ALA 3 ALA 6 -0.64113 5 ALA 4 ALA 6 -0.93866 6 ALA 4 ALA 7 -0.52755 7 ALA 5 ALA 7 -1.69962 8 ALA 5 ALA 8 -0.38030 9 ALA 6 ALA 8 -0.74365 10 ALA 6 ALA 9 -0.42215 11 ALA 7 ALA 9 -1.46482 12 ALA 8 ALA 10 -0.52399 13 ALA 16 ALA 18 -0.81077 14 ALA 16 ALA 19 -0.55367 15 ALA 17 ALA 19 -1.08133 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.77183 2 ALA 2 ALA 5 -0.49002 3 ALA 3 ALA 5 -1.63553 4 ALA 3 ALA 6 -0.64113 5 ALA 4 ALA 6 -0.93866 6 ALA 4 ALA 7 -0.52755 7 ALA 5 ALA 7 -1.69962 8 ALA 5 ALA 8 -0.38030 9 ALA 6 ALA 8 -0.74365 10 ALA 6 ALA 9 -0.42215 11 ALA 7 ALA 9 -1.46482 12 ALA 8 ALA 10 -0.52399 13 ALA 16 ALA 18 -0.81077 14 ALA 16 ALA 19 -0.55367 15 ALA 17 ALA 19 -1.08133 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 6 ALA 10 16 ALA 7 ALA 9 17 ALA 7 ALA 10 18 ALA 8 ALA 10 19 ALA 9 ALA 11 20 ALA 16 ALA 18 21 ALA 16 ALA 19 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.7874878609583 VDW energy between peptide-group centers: -18.6130362702647 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.22308 2 ALA 2 ALA 5 -0.56882 3 ALA 3 ALA 5 -1.37627 4 ALA 3 ALA 6 -0.70475 5 ALA 4 ALA 6 -1.32149 6 ALA 4 ALA 7 -0.67403 7 ALA 5 ALA 7 -1.29371 8 ALA 5 ALA 8 -0.87154 9 ALA 6 ALA 8 -1.58583 10 ALA 6 ALA 9 -0.98753 11 ALA 7 ALA 9 -1.43207 12 ALA 7 ALA 10 -0.48950 13 ALA 8 ALA 10 -0.95816 14 ALA 16 ALA 18 -0.90385 15 ALA 16 ALA 19 -0.37255 16 ALA 17 ALA 19 -1.34437 17 ALA 18 ALA 20 -0.52747 18 ALA 19 ALA 21 -0.66178 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.22308 2 ALA 2 ALA 5 -0.56882 3 ALA 3 ALA 5 -1.37627 4 ALA 3 ALA 6 -0.70475 5 ALA 4 ALA 6 -1.32149 6 ALA 4 ALA 7 -0.67403 7 ALA 5 ALA 7 -1.29371 8 ALA 5 ALA 8 -0.87154 9 ALA 6 ALA 8 -1.58583 10 ALA 6 ALA 9 -0.98753 11 ALA 7 ALA 9 -1.43207 12 ALA 7 ALA 10 -0.48950 13 ALA 8 ALA 10 -0.95816 14 ALA 16 ALA 18 -0.90385 15 ALA 16 ALA 19 -0.37255 16 ALA 17 ALA 19 -1.34437 17 ALA 18 ALA 20 -0.52747 18 ALA 19 ALA 21 -0.66178 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.1349244434177 VDW energy between peptide-group centers: -18.7532843659297 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.73585 2 ALA 3 ALA 5 -1.30339 3 ALA 3 ALA 6 -0.45549 4 ALA 4 ALA 6 -1.25651 5 ALA 4 ALA 7 -0.68412 6 ALA 5 ALA 7 -1.63698 7 ALA 5 ALA 8 -0.60014 8 ALA 6 ALA 8 -1.02683 9 ALA 6 ALA 9 -0.54368 10 ALA 7 ALA 9 -1.31905 11 ALA 8 ALA 10 -0.57438 12 ALA 16 ALA 18 -0.57661 13 ALA 17 ALA 19 -0.67937 14 ALA 18 ALA 20 -0.60903 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.73585 2 ALA 3 ALA 5 -1.30339 3 ALA 3 ALA 6 -0.45549 4 ALA 4 ALA 6 -1.25651 5 ALA 4 ALA 7 -0.68412 6 ALA 5 ALA 7 -1.63698 7 ALA 5 ALA 8 -0.60014 8 ALA 6 ALA 8 -1.02683 9 ALA 6 ALA 9 -0.54368 10 ALA 7 ALA 9 -1.31905 11 ALA 8 ALA 10 -0.57438 12 ALA 16 ALA 18 -0.57661 13 ALA 17 ALA 19 -0.67937 14 ALA 18 ALA 20 -0.60903 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 15 ALA 17 17 ALA 15 ALA 18 18 ALA 16 ALA 18 19 ALA 16 ALA 19 20 ALA 17 ALA 19 21 ALA 17 ALA 20 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.8818425416878 VDW energy between peptide-group centers: -17.6151265368659 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.91117 2 ALA 3 ALA 5 -1.35971 3 ALA 3 ALA 6 -0.46338 4 ALA 4 ALA 6 -1.15179 5 ALA 4 ALA 7 -0.49189 6 ALA 5 ALA 7 -1.37892 7 ALA 5 ALA 8 -0.53944 8 ALA 6 ALA 8 -1.27435 9 ALA 6 ALA 9 -0.32292 10 ALA 7 ALA 9 -1.03144 11 ALA 8 ALA 10 -0.61756 12 ALA 17 ALA 19 -0.81217 13 ALA 18 ALA 20 -1.08154 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.91117 2 ALA 3 ALA 5 -1.35971 3 ALA 3 ALA 6 -0.46338 4 ALA 4 ALA 6 -1.15179 5 ALA 4 ALA 7 -0.49189 6 ALA 5 ALA 7 -1.37892 7 ALA 5 ALA 8 -0.53944 8 ALA 6 ALA 8 -1.27435 9 ALA 6 ALA 9 -0.32292 10 ALA 7 ALA 9 -1.03144 11 ALA 8 ALA 10 -0.61756 12 ALA 17 ALA 19 -0.81217 13 ALA 18 ALA 20 -1.08154 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 26 ALA 18 ALA 21 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.8444329582519 VDW energy between peptide-group centers: -21.4402555974275 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.86705 2 ALA 2 ALA 5 -0.32639 3 ALA 3 ALA 5 -1.16155 4 ALA 3 ALA 6 -0.63849 5 ALA 4 ALA 6 -1.19396 6 ALA 4 ALA 7 -0.61138 7 ALA 5 ALA 7 -1.08824 8 ALA 5 ALA 8 -0.49232 9 ALA 6 ALA 8 -1.08259 10 ALA 7 ALA 9 -0.69573 11 ALA 8 ALA 10 -0.70190 12 ALA 17 ALA 19 -1.21248 13 ALA 18 ALA 20 -0.85286 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.86705 2 ALA 2 ALA 5 -0.32639 3 ALA 3 ALA 5 -1.16155 4 ALA 3 ALA 6 -0.63849 5 ALA 4 ALA 6 -1.19396 6 ALA 4 ALA 7 -0.61138 7 ALA 5 ALA 7 -1.08824 8 ALA 5 ALA 8 -0.49232 9 ALA 6 ALA 8 -1.08259 10 ALA 7 ALA 9 -0.69573 11 ALA 8 ALA 10 -0.70190 12 ALA 17 ALA 19 -1.21248 13 ALA 18 ALA 20 -0.85286 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 16 ALA 20 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.0323769485869 VDW energy between peptide-group centers: -19.6438507742776 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.70142 2 ALA 3 ALA 5 -1.08667 3 ALA 3 ALA 6 -0.50442 4 ALA 4 ALA 6 -1.25239 5 ALA 4 ALA 7 -0.67342 6 ALA 5 ALA 7 -1.46940 7 ALA 5 ALA 8 -0.93047 8 ALA 6 ALA 8 -1.40740 9 ALA 6 ALA 9 -0.58154 10 ALA 7 ALA 9 -1.14870 11 ALA 8 ALA 10 -0.75489 12 ALA 16 ALA 18 -0.57694 13 ALA 16 ALA 19 -0.36779 14 ALA 17 ALA 19 -1.68419 15 ALA 17 ALA 20 -0.72034 16 ALA 18 ALA 20 -0.97261 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.70142 2 ALA 3 ALA 5 -1.08667 3 ALA 3 ALA 6 -0.50442 4 ALA 4 ALA 6 -1.25239 5 ALA 4 ALA 7 -0.67342 6 ALA 5 ALA 7 -1.46940 7 ALA 5 ALA 8 -0.93047 8 ALA 6 ALA 8 -1.40740 9 ALA 6 ALA 9 -0.58154 10 ALA 7 ALA 9 -1.14870 11 ALA 8 ALA 10 -0.75489 12 ALA 16 ALA 18 -0.57694 13 ALA 16 ALA 19 -0.36779 14 ALA 17 ALA 19 -1.68419 15 ALA 17 ALA 20 -0.72034 16 ALA 18 ALA 20 -0.97261 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 16 ALA 19 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.8605306565069 VDW energy between peptide-group centers: -15.9005161342853 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.75550 2 ALA 2 ALA 5 -0.33035 3 ALA 3 ALA 5 -1.69218 4 ALA 3 ALA 6 -0.63172 5 ALA 4 ALA 6 -1.50761 6 ALA 4 ALA 7 -0.51595 7 ALA 5 ALA 7 -1.42932 8 ALA 5 ALA 8 -0.53934 9 ALA 6 ALA 8 -1.22586 10 ALA 6 ALA 9 -0.66344 11 ALA 7 ALA 9 -1.38471 12 ALA 16 ALA 18 -0.53951 13 ALA 17 ALA 19 -1.55700 14 ALA 17 ALA 20 -0.62571 15 ALA 18 ALA 20 -1.16092 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.75550 2 ALA 2 ALA 5 -0.33035 3 ALA 3 ALA 5 -1.69218 4 ALA 3 ALA 6 -0.63172 5 ALA 4 ALA 6 -1.50761 6 ALA 4 ALA 7 -0.51595 7 ALA 5 ALA 7 -1.42932 8 ALA 5 ALA 8 -0.53934 9 ALA 6 ALA 8 -1.22586 10 ALA 6 ALA 9 -0.66344 11 ALA 7 ALA 9 -1.38471 12 ALA 16 ALA 18 -0.53951 13 ALA 17 ALA 19 -1.55700 14 ALA 17 ALA 20 -0.62571 15 ALA 18 ALA 20 -1.16092 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 D 12 ALA 14 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 15 ALA 17 18 ALA 15 ALA 18 19 ALA 16 ALA 18 20 ALA 16 ALA 19 21 ALA 17 ALA 19 22 ALA 17 ALA 20 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.4376780991738 VDW energy between peptide-group centers: -19.7983048320373 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.72061 2 ALA 3 ALA 6 -0.79605 3 ALA 4 ALA 6 -1.23037 4 ALA 5 ALA 7 -1.02657 5 ALA 5 ALA 8 -0.38505 6 ALA 6 ALA 8 -1.28587 7 ALA 6 ALA 9 -0.39249 8 ALA 7 ALA 9 -0.84562 9 ALA 15 ALA 18 -0.31107 10 ALA 16 ALA 18 -0.55895 11 ALA 17 ALA 19 -1.30165 12 ALA 17 ALA 20 -0.30321 13 ALA 18 ALA 20 -0.87427 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.72061 2 ALA 3 ALA 6 -0.79605 3 ALA 4 ALA 6 -1.23037 4 ALA 5 ALA 7 -1.02657 5 ALA 5 ALA 8 -0.38505 6 ALA 6 ALA 8 -1.28587 7 ALA 6 ALA 9 -0.39249 8 ALA 7 ALA 9 -0.84562 9 ALA 15 ALA 18 -0.31107 10 ALA 16 ALA 18 -0.55895 11 ALA 17 ALA 19 -1.30165 12 ALA 17 ALA 20 -0.30321 13 ALA 18 ALA 20 -0.87427 UNRES seq: Velocities reset to random values, time 4737.80 Momenta zeroed out, time 4737.80 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 9 ALA 11 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 14 ALA 18 19 ALA 14 ALA 19 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.8983447414026 VDW energy between peptide-group centers: -22.5837933521708 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.75349 2 ALA 3 ALA 5 -1.19311 3 ALA 3 ALA 6 -0.60104 4 ALA 4 ALA 6 -1.22860 5 ALA 5 ALA 7 -0.76139 6 ALA 5 ALA 8 -0.52185 7 ALA 6 ALA 8 -1.95794 8 ALA 6 ALA 9 -0.41979 9 ALA 7 ALA 9 -0.72881 10 ALA 14 ALA 18 -0.34619 11 ALA 15 ALA 18 -0.54801 12 ALA 16 ALA 18 -0.67315 13 ALA 16 ALA 19 -0.30255 14 ALA 17 ALA 19 -1.43101 15 ALA 18 ALA 20 -0.67914 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.75349 2 ALA 3 ALA 5 -1.19311 3 ALA 3 ALA 6 -0.60104 4 ALA 4 ALA 6 -1.22860 5 ALA 5 ALA 7 -0.76139 6 ALA 5 ALA 8 -0.52185 7 ALA 6 ALA 8 -1.95794 8 ALA 6 ALA 9 -0.41979 9 ALA 7 ALA 9 -0.72881 10 ALA 15 ALA 18 -0.54801 11 ALA 16 ALA 18 -0.67315 12 ALA 16 ALA 19 -0.30255 13 ALA 17 ALA 19 -1.43101 14 ALA 18 ALA 20 -0.67914 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 14 ALA 19 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -20.1252825829729 VDW energy between peptide-group centers: -21.5221896247612 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.26595 2 ALA 2 ALA 5 -0.46563 3 ALA 3 ALA 5 -1.37522 4 ALA 3 ALA 6 -0.37444 5 ALA 4 ALA 6 -1.17592 6 ALA 4 ALA 7 -0.59845 7 ALA 5 ALA 7 -1.77180 8 ALA 5 ALA 8 -0.98748 9 ALA 6 ALA 8 -1.41715 10 ALA 6 ALA 9 -1.01385 11 ALA 7 ALA 9 -1.35482 12 ALA 13 ALA 15 -0.76869 13 ALA 14 ALA 18 -0.30001 14 ALA 15 ALA 17 -0.54833 15 ALA 15 ALA 18 -0.39750 16 ALA 17 ALA 19 -1.70046 17 ALA 17 ALA 20 -0.36534 18 ALA 18 ALA 20 -0.54910 19 ALA 19 ALA 21 -0.56867 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.26595 2 ALA 2 ALA 5 -0.46563 3 ALA 3 ALA 5 -1.37522 4 ALA 3 ALA 6 -0.37444 5 ALA 4 ALA 6 -1.17592 6 ALA 4 ALA 7 -0.59845 7 ALA 5 ALA 7 -1.77180 8 ALA 5 ALA 8 -0.98748 9 ALA 6 ALA 8 -1.41715 10 ALA 6 ALA 9 -1.01385 11 ALA 7 ALA 9 -1.35482 12 ALA 13 ALA 15 -0.76869 13 ALA 14 ALA 18 -0.30001 14 ALA 15 ALA 17 -0.54833 15 ALA 15 ALA 18 -0.39750 16 ALA 17 ALA 19 -1.70046 17 ALA 17 ALA 20 -0.36534 18 ALA 18 ALA 20 -0.54910 19 ALA 19 ALA 21 -0.56867 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 14 ALA 18 20 ALA 14 ALA 19 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.5556666846861 VDW energy between peptide-group centers: -26.0127412188254 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.86910 2 ALA 2 ALA 5 -0.52479 3 ALA 3 ALA 5 -1.17026 4 ALA 3 ALA 6 -0.39793 5 ALA 4 ALA 6 -0.73492 6 ALA 4 ALA 7 -0.38715 7 ALA 5 ALA 7 -1.39140 8 ALA 5 ALA 8 -0.61465 9 ALA 6 ALA 8 -1.12546 10 ALA 7 ALA 9 -0.81505 11 ALA 8 ALA 10 -0.93307 12 ALA 14 ALA 18 -0.37152 13 ALA 15 ALA 17 -0.60940 14 ALA 15 ALA 18 -0.33269 15 ALA 17 ALA 19 -1.25312 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.86910 2 ALA 2 ALA 5 -0.52479 3 ALA 3 ALA 5 -1.17026 4 ALA 3 ALA 6 -0.39793 5 ALA 4 ALA 6 -0.73492 6 ALA 4 ALA 7 -0.38715 7 ALA 5 ALA 7 -1.39140 8 ALA 5 ALA 8 -0.61465 9 ALA 6 ALA 8 -1.12546 10 ALA 7 ALA 9 -0.81505 11 ALA 8 ALA 10 -0.93307 12 ALA 14 ALA 18 -0.37152 13 ALA 15 ALA 17 -0.60940 14 ALA 17 ALA 19 -1.25312 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -19.1085554941557 VDW energy between peptide-group centers: -24.2435321736902 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.37120 2 ALA 2 ALA 5 -0.68170 3 ALA 3 ALA 5 -1.19138 4 ALA 3 ALA 6 -0.53664 5 ALA 4 ALA 6 -1.22322 6 ALA 4 ALA 7 -0.65164 7 ALA 5 ALA 7 -1.22880 8 ALA 5 ALA 8 -0.85355 9 ALA 6 ALA 8 -1.62609 10 ALA 6 ALA 9 -0.31595 11 ALA 7 ALA 9 -0.77103 12 ALA 8 ALA 10 -1.12422 13 ALA 14 ALA 18 -0.62214 14 ALA 15 ALA 17 -1.02441 15 ALA 15 ALA 18 -0.61159 16 ALA 17 ALA 19 -1.16798 17 ALA 19 ALA 21 -0.60121 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.37120 2 ALA 2 ALA 5 -0.68170 3 ALA 3 ALA 5 -1.19138 4 ALA 3 ALA 6 -0.53664 5 ALA 4 ALA 6 -1.22322 6 ALA 4 ALA 7 -0.65164 7 ALA 5 ALA 7 -1.22880 8 ALA 5 ALA 8 -0.85355 9 ALA 6 ALA 8 -1.62609 10 ALA 6 ALA 9 -0.31595 11 ALA 7 ALA 9 -0.77103 12 ALA 8 ALA 10 -1.12422 13 ALA 14 ALA 18 -0.62214 14 ALA 15 ALA 17 -1.02441 15 ALA 17 ALA 19 -1.16798 16 ALA 19 ALA 21 -0.60121 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.5077281658921 VDW energy between peptide-group centers: -23.1007793596767 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.90677 2 ALA 3 ALA 5 -0.80262 3 ALA 4 ALA 6 -0.82886 4 ALA 4 ALA 7 -0.43770 5 ALA 5 ALA 7 -1.40032 6 ALA 5 ALA 8 -0.57005 7 ALA 6 ALA 8 -1.02699 8 ALA 6 ALA 9 -0.47209 9 ALA 7 ALA 9 -1.50310 10 ALA 7 ALA 10 -0.36124 11 ALA 8 ALA 10 -0.84800 12 ALA 14 ALA 18 -0.44052 13 ALA 15 ALA 17 -0.89033 14 ALA 17 ALA 19 -1.47843 15 ALA 18 ALA 20 -0.71483 16 ALA 19 ALA 21 -0.83207 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.90677 2 ALA 3 ALA 5 -0.80262 3 ALA 4 ALA 6 -0.82886 4 ALA 4 ALA 7 -0.43770 5 ALA 5 ALA 7 -1.40032 6 ALA 5 ALA 8 -0.57005 7 ALA 6 ALA 8 -1.02699 8 ALA 6 ALA 9 -0.47209 9 ALA 7 ALA 9 -1.50310 10 ALA 7 ALA 10 -0.36124 11 ALA 8 ALA 10 -0.84800 12 ALA 14 ALA 18 -0.44052 13 ALA 15 ALA 17 -0.89033 14 ALA 17 ALA 19 -1.47843 15 ALA 18 ALA 20 -0.71483 16 ALA 19 ALA 21 -0.83207 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 14 ALA 19 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.7894599505809 VDW energy between peptide-group centers: -23.4804366045656 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.76260 2 ALA 3 ALA 5 -1.16600 3 ALA 4 ALA 6 -0.90021 4 ALA 4 ALA 7 -0.36751 5 ALA 5 ALA 7 -1.31268 6 ALA 5 ALA 8 -0.49469 7 ALA 6 ALA 8 -1.08913 8 ALA 6 ALA 9 -0.71825 9 ALA 7 ALA 9 -1.56086 10 ALA 8 ALA 10 -0.51708 11 ALA 14 ALA 18 -0.40151 12 ALA 17 ALA 19 -0.62117 13 ALA 18 ALA 20 -1.35105 14 ALA 19 ALA 21 -0.60153 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.76260 2 ALA 3 ALA 5 -1.16600 3 ALA 4 ALA 6 -0.90021 4 ALA 4 ALA 7 -0.36751 5 ALA 5 ALA 7 -1.31268 6 ALA 5 ALA 8 -0.49469 7 ALA 6 ALA 8 -1.08913 8 ALA 6 ALA 9 -0.71825 9 ALA 7 ALA 9 -1.56086 10 ALA 8 ALA 10 -0.51708 11 ALA 14 ALA 18 -0.40151 12 ALA 17 ALA 19 -0.62117 13 ALA 18 ALA 20 -1.35105 14 ALA 19 ALA 21 -0.60153 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.7485644334237 VDW energy between peptide-group centers: -24.1892181267036 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.72500 2 ALA 2 ALA 5 -0.34177 3 ALA 3 ALA 5 -1.56969 4 ALA 3 ALA 6 -0.65108 5 ALA 4 ALA 6 -1.14034 6 ALA 4 ALA 7 -0.43391 7 ALA 5 ALA 7 -1.28700 8 ALA 5 ALA 8 -0.61572 9 ALA 6 ALA 8 -1.24338 10 ALA 6 ALA 9 -0.49423 11 ALA 7 ALA 9 -1.02898 12 ALA 8 ALA 10 -0.84471 13 ALA 14 ALA 18 -0.36922 14 ALA 15 ALA 17 -0.54791 15 ALA 15 ALA 18 -0.30217 16 ALA 17 ALA 19 -1.45668 17 ALA 17 ALA 20 -0.52301 18 ALA 18 ALA 20 -0.85756 19 ALA 19 ALA 21 -0.79347 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.72500 2 ALA 2 ALA 5 -0.34177 3 ALA 3 ALA 5 -1.56969 4 ALA 3 ALA 6 -0.65108 5 ALA 4 ALA 6 -1.14034 6 ALA 4 ALA 7 -0.43391 7 ALA 5 ALA 7 -1.28700 8 ALA 5 ALA 8 -0.61572 9 ALA 6 ALA 8 -1.24338 10 ALA 6 ALA 9 -0.49423 11 ALA 7 ALA 9 -1.02898 12 ALA 8 ALA 10 -0.84471 13 ALA 14 ALA 18 -0.36922 14 ALA 15 ALA 17 -0.54791 15 ALA 17 ALA 19 -1.45668 16 ALA 17 ALA 20 -0.52301 17 ALA 18 ALA 20 -0.85756 18 ALA 19 ALA 21 -0.79347 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 D 12 20 ALA 9 ALA 11 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.4041464633012 VDW energy between peptide-group centers: -23.3904276550453 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.74410 2 ALA 2 ALA 5 -0.33288 3 ALA 3 ALA 5 -1.41558 4 ALA 3 ALA 6 -0.72544 5 ALA 4 ALA 6 -1.14999 6 ALA 4 ALA 7 -0.64137 7 ALA 5 ALA 7 -1.20581 8 ALA 5 ALA 8 -0.58788 9 ALA 6 ALA 8 -1.18449 10 ALA 6 ALA 9 -0.60037 11 ALA 7 ALA 9 -1.42548 12 ALA 8 ALA 10 -0.71071 13 ALA 17 ALA 19 -0.88680 14 ALA 17 ALA 20 -0.54543 15 ALA 18 ALA 20 -1.54381 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.74410 2 ALA 2 ALA 5 -0.33288 3 ALA 3 ALA 5 -1.41558 4 ALA 3 ALA 6 -0.72544 5 ALA 4 ALA 6 -1.14999 6 ALA 4 ALA 7 -0.64137 7 ALA 5 ALA 7 -1.20581 8 ALA 5 ALA 8 -0.58788 9 ALA 6 ALA 8 -1.18449 10 ALA 6 ALA 9 -0.60037 11 ALA 7 ALA 9 -1.42548 12 ALA 8 ALA 10 -0.71071 13 ALA 17 ALA 19 -0.88680 14 ALA 17 ALA 20 -0.54543 15 ALA 18 ALA 20 -1.54381 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 7 ALA 11 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 D 12 20 ALA 9 ALA 11 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.3946216141504 VDW energy between peptide-group centers: -23.9231470599949 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.58072 2 ALA 3 ALA 5 -0.97130 3 ALA 3 ALA 6 -0.40607 4 ALA 4 ALA 6 -1.27093 5 ALA 4 ALA 7 -0.57982 6 ALA 5 ALA 7 -1.23896 7 ALA 5 ALA 8 -0.60050 8 ALA 6 ALA 8 -1.29865 9 ALA 6 ALA 9 -0.62487 10 ALA 7 ALA 9 -1.08804 11 ALA 7 ALA 10 -0.35854 12 ALA 8 ALA 10 -0.80162 13 ALA 14 ALA 18 -0.54856 14 ALA 15 ALA 17 -0.86849 15 ALA 15 ALA 18 -0.34439 16 ALA 17 ALA 19 -0.93353 17 ALA 18 ALA 20 -0.59500 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.58072 2 ALA 3 ALA 5 -0.97130 3 ALA 3 ALA 6 -0.40607 4 ALA 4 ALA 6 -1.27093 5 ALA 4 ALA 7 -0.57982 6 ALA 5 ALA 7 -1.23896 7 ALA 5 ALA 8 -0.60050 8 ALA 6 ALA 8 -1.29865 9 ALA 6 ALA 9 -0.62487 10 ALA 7 ALA 9 -1.08804 11 ALA 7 ALA 10 -0.35854 12 ALA 8 ALA 10 -0.80162 13 ALA 14 ALA 18 -0.54856 14 ALA 15 ALA 17 -0.86849 15 ALA 17 ALA 19 -0.93353 16 ALA 18 ALA 20 -0.59500 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 7 ALA 11 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 8 D 12 21 ALA 9 ALA 11 22 ALA 10 D 12 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 14 ALA 18 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 16 ALA 18 29 ALA 17 ALA 19 30 ALA 18 ALA 20 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.1298571684528 VDW energy between peptide-group centers: -18.9403428438921 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.67703 2 ALA 3 ALA 5 -1.27541 3 ALA 3 ALA 6 -0.52308 4 ALA 4 ALA 6 -1.28770 5 ALA 4 ALA 7 -0.61750 6 ALA 5 ALA 7 -1.47404 7 ALA 5 ALA 8 -0.73000 8 ALA 6 ALA 8 -1.44383 9 ALA 6 ALA 9 -0.51299 10 ALA 7 ALA 9 -1.18997 11 ALA 7 ALA 10 -0.56588 12 ALA 8 ALA 10 -1.29973 13 ALA 17 ALA 19 -0.81899 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.67703 2 ALA 3 ALA 5 -1.27541 3 ALA 3 ALA 6 -0.52308 4 ALA 4 ALA 6 -1.28770 5 ALA 4 ALA 7 -0.61750 6 ALA 5 ALA 7 -1.47404 7 ALA 5 ALA 8 -0.73000 8 ALA 6 ALA 8 -1.44383 9 ALA 6 ALA 9 -0.51299 10 ALA 7 ALA 9 -1.18997 11 ALA 7 ALA 10 -0.56588 12 ALA 8 ALA 10 -1.29973 13 ALA 17 ALA 19 -0.81899 Helix 1 2 11 UNRES seq: helix 3 12 Velocities reset to random values, time 4833.23 Momenta zeroed out, time 4833.23 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 ALA 13 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.4312967246259 VDW energy between peptide-group centers: -21.0233548399020 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.16504 2 ALA 3 ALA 6 -0.63721 3 ALA 4 ALA 6 -1.20864 4 ALA 4 ALA 7 -0.74876 5 ALA 5 ALA 7 -1.34981 6 ALA 5 ALA 8 -0.57997 7 ALA 6 ALA 8 -1.15723 8 ALA 6 ALA 9 -0.42909 9 ALA 7 ALA 9 -1.14011 10 ALA 7 ALA 10 -0.36134 11 ALA 8 ALA 10 -1.04926 12 ALA 16 ALA 18 -0.72592 13 ALA 17 ALA 19 -1.12647 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.16504 2 ALA 3 ALA 6 -0.63721 3 ALA 4 ALA 6 -1.20864 4 ALA 4 ALA 7 -0.74876 5 ALA 5 ALA 7 -1.34981 6 ALA 5 ALA 8 -0.57997 7 ALA 6 ALA 8 -1.15723 8 ALA 6 ALA 9 -0.42909 9 ALA 7 ALA 9 -1.14011 10 ALA 7 ALA 10 -0.36134 11 ALA 8 ALA 10 -1.04926 12 ALA 16 ALA 18 -0.72592 13 ALA 17 ALA 19 -1.12647 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 7 ALA 11 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 D 12 20 ALA 8 ALA 13 21 ALA 9 ALA 11 22 ALA 11 ALA 13 23 D 12 ALA 14 24 ALA 13 ALA 15 25 ALA 14 ALA 16 26 ALA 14 ALA 17 27 ALA 14 ALA 18 28 ALA 14 ALA 19 29 ALA 15 ALA 17 30 ALA 15 ALA 18 31 ALA 15 ALA 19 32 ALA 16 ALA 18 33 ALA 16 ALA 19 34 ALA 17 ALA 19 35 ALA 17 ALA 20 36 ALA 18 ALA 20 37 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.6419249722994 VDW energy between peptide-group centers: -23.7830143519808 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.24101 2 ALA 3 ALA 6 -0.40680 3 ALA 4 ALA 6 -1.06262 4 ALA 4 ALA 7 -0.53169 5 ALA 5 ALA 7 -1.42492 6 ALA 5 ALA 8 -0.84837 7 ALA 6 ALA 8 -1.40128 8 ALA 6 ALA 9 -0.69152 9 ALA 7 ALA 9 -1.26515 10 ALA 7 ALA 10 -0.40619 11 ALA 8 ALA 10 -0.99782 12 ALA 14 ALA 18 -0.30174 13 ALA 15 ALA 17 -0.52754 14 ALA 15 ALA 18 -0.41966 15 ALA 16 ALA 18 -0.54537 16 ALA 17 ALA 19 -1.37285 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.24101 2 ALA 3 ALA 6 -0.40680 3 ALA 4 ALA 6 -1.06262 4 ALA 4 ALA 7 -0.53169 5 ALA 5 ALA 7 -1.42492 6 ALA 5 ALA 8 -0.84837 7 ALA 6 ALA 8 -1.40128 8 ALA 6 ALA 9 -0.69152 9 ALA 7 ALA 9 -1.26515 10 ALA 7 ALA 10 -0.40619 11 ALA 8 ALA 10 -0.99782 12 ALA 14 ALA 18 -0.30174 13 ALA 15 ALA 17 -0.52754 14 ALA 15 ALA 18 -0.41966 15 ALA 16 ALA 18 -0.54537 16 ALA 17 ALA 19 -1.37285 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 7 ALA 11 14 ALA 7 D 12 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 8 ALA 13 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 10 D 12 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 14 ALA 18 26 ALA 14 ALA 19 27 ALA 15 ALA 17 28 ALA 15 ALA 18 29 ALA 15 ALA 19 30 ALA 16 ALA 18 31 ALA 16 ALA 19 32 ALA 17 ALA 19 33 ALA 17 ALA 20 34 ALA 18 ALA 20 35 ALA 18 ALA 21 36 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -19.4491856271074 VDW energy between peptide-group centers: -24.6363845890047 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.35981 2 ALA 4 ALA 6 -0.81958 3 ALA 5 ALA 7 -1.36113 4 ALA 5 ALA 8 -0.37176 5 ALA 6 ALA 8 -0.95305 6 ALA 6 ALA 9 -0.48790 7 ALA 7 ALA 9 -1.48023 8 ALA 7 ALA 10 -0.32838 9 ALA 8 ALA 10 -0.64462 10 ALA 8 ALA 13 -0.34662 11 ALA 13 ALA 15 -0.64756 12 ALA 14 ALA 18 -0.69463 13 ALA 15 ALA 17 -0.75575 14 ALA 15 ALA 18 -0.52122 15 ALA 17 ALA 19 -1.74588 16 ALA 17 ALA 20 -0.75046 17 ALA 18 ALA 20 -1.05979 18 ALA 18 ALA 21 -0.31591 19 ALA 19 ALA 21 -1.29146 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.35981 2 ALA 4 ALA 6 -0.81958 3 ALA 5 ALA 7 -1.36113 4 ALA 5 ALA 8 -0.37176 5 ALA 6 ALA 8 -0.95305 6 ALA 6 ALA 9 -0.48790 7 ALA 7 ALA 9 -1.48023 8 ALA 7 ALA 10 -0.32838 9 ALA 8 ALA 10 -0.64462 10 ALA 8 ALA 13 -0.34662 11 ALA 13 ALA 15 -0.64756 12 ALA 14 ALA 18 -0.69463 13 ALA 15 ALA 17 -0.75575 14 ALA 17 ALA 19 -1.74588 15 ALA 17 ALA 20 -0.75046 16 ALA 18 ALA 20 -1.05979 17 ALA 18 ALA 21 -0.31591 18 ALA 19 ALA 21 -1.29146 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 7 ALA 11 15 ALA 7 D 12 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 D 12 19 ALA 8 ALA 13 20 ALA 9 ALA 11 21 D 12 ALA 14 22 ALA 13 ALA 15 23 ALA 13 ALA 16 24 ALA 14 ALA 16 25 ALA 14 ALA 17 26 ALA 14 ALA 18 27 ALA 15 ALA 17 28 ALA 15 ALA 18 29 ALA 16 ALA 18 30 ALA 17 ALA 19 31 ALA 17 ALA 20 32 ALA 17 ALA 21 33 ALA 18 ALA 20 34 ALA 18 ALA 21 35 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.7788145491654 VDW energy between peptide-group centers: -25.1390576941838 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.61962 2 ALA 3 ALA 5 -1.24163 3 ALA 3 ALA 6 -0.71174 4 ALA 4 ALA 6 -1.36255 5 ALA 4 ALA 7 -0.36750 6 ALA 5 ALA 7 -0.84659 7 ALA 5 ALA 8 -0.33827 8 ALA 6 ALA 8 -1.59841 9 ALA 6 ALA 9 -0.40271 10 ALA 7 ALA 9 -0.97034 11 ALA 8 ALA 10 -0.72960 12 ALA 13 ALA 15 -1.16549 13 ALA 14 ALA 17 -0.38838 14 ALA 14 ALA 18 -0.43380 15 ALA 15 ALA 17 -0.76177 16 ALA 17 ALA 19 -1.05749 17 ALA 17 ALA 20 -0.36653 18 ALA 18 ALA 20 -0.95072 19 ALA 18 ALA 21 -0.41928 20 ALA 19 ALA 21 -0.51664 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.61962 2 ALA 3 ALA 5 -1.24163 3 ALA 3 ALA 6 -0.71174 4 ALA 4 ALA 6 -1.36255 5 ALA 4 ALA 7 -0.36750 6 ALA 5 ALA 7 -0.84659 7 ALA 5 ALA 8 -0.33827 8 ALA 6 ALA 8 -1.59841 9 ALA 6 ALA 9 -0.40271 10 ALA 7 ALA 9 -0.97034 11 ALA 8 ALA 10 -0.72960 12 ALA 13 ALA 15 -1.16549 13 ALA 14 ALA 18 -0.43380 14 ALA 15 ALA 17 -0.76177 15 ALA 17 ALA 19 -1.05749 16 ALA 17 ALA 20 -0.36653 17 ALA 18 ALA 20 -0.95072 18 ALA 18 ALA 21 -0.41928 19 ALA 19 ALA 21 -0.51664 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 7 ALA 11 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 D 12 20 ALA 9 ALA 11 21 ALA 9 D 12 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 14 ALA 18 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 16 ALA 18 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.4229007672656 VDW energy between peptide-group centers: -25.2912447584827 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.53278 2 ALA 3 ALA 5 -1.27108 3 ALA 3 ALA 6 -0.61814 4 ALA 4 ALA 6 -1.12275 5 ALA 4 ALA 7 -0.59802 6 ALA 5 ALA 7 -1.40572 7 ALA 5 ALA 8 -0.77538 8 ALA 6 ALA 8 -1.48968 9 ALA 6 ALA 9 -0.42446 10 ALA 7 ALA 9 -0.94325 11 ALA 8 ALA 10 -0.96643 12 ALA 13 ALA 15 -0.71580 13 ALA 14 ALA 17 -0.37790 14 ALA 14 ALA 18 -0.59383 15 ALA 15 ALA 17 -0.86026 16 ALA 17 ALA 19 -0.98880 17 ALA 17 ALA 20 -0.47900 18 ALA 18 ALA 20 -1.26608 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.53278 2 ALA 3 ALA 5 -1.27108 3 ALA 3 ALA 6 -0.61814 4 ALA 4 ALA 6 -1.12275 5 ALA 4 ALA 7 -0.59802 6 ALA 5 ALA 7 -1.40572 7 ALA 5 ALA 8 -0.77538 8 ALA 6 ALA 8 -1.48968 9 ALA 6 ALA 9 -0.42446 10 ALA 7 ALA 9 -0.94325 11 ALA 8 ALA 10 -0.96643 12 ALA 13 ALA 15 -0.71580 13 ALA 14 ALA 18 -0.59383 14 ALA 15 ALA 17 -0.86026 15 ALA 17 ALA 19 -0.98880 16 ALA 17 ALA 20 -0.47900 17 ALA 18 ALA 20 -1.26608 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 7 ALA 11 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 8 D 12 21 ALA 9 ALA 11 22 ALA 9 D 12 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 14 ALA 17 26 ALA 14 ALA 18 27 ALA 15 ALA 17 28 ALA 15 ALA 18 29 ALA 16 ALA 18 30 ALA 16 ALA 19 31 ALA 17 ALA 19 32 ALA 17 ALA 20 33 ALA 18 ALA 20 34 ALA 18 ALA 21 35 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.7407620346981 VDW energy between peptide-group centers: -24.7761225632055 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.67492 2 ALA 3 ALA 5 -0.93250 3 ALA 3 ALA 6 -0.36348 4 ALA 4 ALA 6 -1.39643 5 ALA 4 ALA 7 -0.76674 6 ALA 5 ALA 7 -1.34321 7 ALA 5 ALA 8 -0.67754 8 ALA 6 ALA 8 -1.26593 9 ALA 6 ALA 9 -0.66729 10 ALA 7 ALA 9 -1.36086 11 ALA 7 ALA 10 -0.49837 12 ALA 8 ALA 10 -0.97341 13 ALA 14 ALA 17 -0.36963 14 ALA 14 ALA 18 -0.55371 15 ALA 15 ALA 17 -0.80077 16 ALA 15 ALA 18 -0.32011 17 ALA 17 ALA 19 -1.14268 18 ALA 17 ALA 20 -0.37779 19 ALA 18 ALA 20 -1.19316 20 ALA 19 ALA 21 -0.67340 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.67492 2 ALA 3 ALA 5 -0.93250 3 ALA 3 ALA 6 -0.36348 4 ALA 4 ALA 6 -1.39643 5 ALA 4 ALA 7 -0.76674 6 ALA 5 ALA 7 -1.34321 7 ALA 5 ALA 8 -0.67754 8 ALA 6 ALA 8 -1.26593 9 ALA 6 ALA 9 -0.66729 10 ALA 7 ALA 9 -1.36086 11 ALA 7 ALA 10 -0.49837 12 ALA 8 ALA 10 -0.97341 13 ALA 14 ALA 18 -0.55371 14 ALA 15 ALA 17 -0.80077 15 ALA 17 ALA 19 -1.14268 16 ALA 17 ALA 20 -0.37779 17 ALA 18 ALA 20 -1.19316 18 ALA 19 ALA 21 -0.67340 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 8 D 12 16 ALA 9 ALA 11 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.7478662133184 VDW energy between peptide-group centers: -24.3796160925678 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.74907 2 ALA 3 ALA 5 -0.64524 3 ALA 4 ALA 6 -1.46679 4 ALA 4 ALA 7 -0.54078 5 ALA 5 ALA 7 -1.18299 6 ALA 5 ALA 8 -0.38531 7 ALA 6 ALA 8 -1.21435 8 ALA 6 ALA 9 -0.49357 9 ALA 7 ALA 9 -1.20471 10 ALA 7 ALA 10 -0.35783 11 ALA 8 ALA 10 -0.88789 12 ALA 14 ALA 18 -0.42260 13 ALA 15 ALA 17 -0.55469 14 ALA 15 ALA 18 -0.40569 15 ALA 16 ALA 18 -0.51980 16 ALA 17 ALA 19 -0.79274 17 ALA 18 ALA 20 -0.92538 18 ALA 19 ALA 21 -0.60665 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.74907 2 ALA 3 ALA 5 -0.64524 3 ALA 4 ALA 6 -1.46679 4 ALA 4 ALA 7 -0.54078 5 ALA 5 ALA 7 -1.18299 6 ALA 5 ALA 8 -0.38531 7 ALA 6 ALA 8 -1.21435 8 ALA 6 ALA 9 -0.49357 9 ALA 7 ALA 9 -1.20471 10 ALA 7 ALA 10 -0.35783 11 ALA 8 ALA 10 -0.88789 12 ALA 14 ALA 18 -0.42260 13 ALA 15 ALA 17 -0.55469 14 ALA 16 ALA 18 -0.51980 15 ALA 17 ALA 19 -0.79274 16 ALA 18 ALA 20 -0.92538 17 ALA 19 ALA 21 -0.60665 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.4906883282850 VDW energy between peptide-group centers: -26.9965718211012 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.67291 2 ALA 3 ALA 5 -1.33014 3 ALA 3 ALA 6 -0.62344 4 ALA 4 ALA 6 -1.10510 5 ALA 4 ALA 7 -0.62147 6 ALA 5 ALA 7 -1.39985 7 ALA 5 ALA 8 -0.54725 8 ALA 6 ALA 8 -1.02512 9 ALA 7 ALA 9 -1.04958 10 ALA 8 ALA 10 -0.70188 11 ALA 13 ALA 15 -0.59048 12 ALA 14 ALA 17 -0.32912 13 ALA 14 ALA 18 -0.72161 14 ALA 15 ALA 17 -0.92762 15 ALA 15 ALA 18 -0.38281 16 ALA 17 ALA 19 -0.99833 17 ALA 18 ALA 20 -0.83636 18 ALA 19 ALA 21 -0.64485 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.67291 2 ALA 3 ALA 5 -1.33014 3 ALA 3 ALA 6 -0.62344 4 ALA 4 ALA 6 -1.10510 5 ALA 4 ALA 7 -0.62147 6 ALA 5 ALA 7 -1.39985 7 ALA 5 ALA 8 -0.54725 8 ALA 6 ALA 8 -1.02512 9 ALA 7 ALA 9 -1.04958 10 ALA 8 ALA 10 -0.70188 11 ALA 13 ALA 15 -0.59048 12 ALA 14 ALA 18 -0.72161 13 ALA 15 ALA 17 -0.92762 14 ALA 17 ALA 19 -0.99833 15 ALA 18 ALA 20 -0.83636 16 ALA 19 ALA 21 -0.64485 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 5 ALA 16 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 9 D 12 21 D 12 ALA 14 22 ALA 13 ALA 15 23 ALA 13 ALA 16 24 ALA 14 ALA 16 25 ALA 14 ALA 17 26 ALA 14 ALA 18 27 ALA 14 ALA 19 28 ALA 15 ALA 17 29 ALA 15 ALA 18 30 ALA 16 ALA 18 31 ALA 16 ALA 19 32 ALA 17 ALA 19 33 ALA 17 ALA 20 34 ALA 18 ALA 20 35 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.8296193406977 VDW energy between peptide-group centers: -26.2073820235089 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.73394 2 ALA 3 ALA 5 -1.37030 3 ALA 3 ALA 6 -0.86773 4 ALA 4 ALA 6 -1.58700 5 ALA 4 ALA 7 -0.54864 6 ALA 5 ALA 7 -1.02448 7 ALA 5 ALA 8 -0.57683 8 ALA 6 ALA 8 -1.43134 9 ALA 6 ALA 9 -0.43959 10 ALA 7 ALA 9 -0.85605 11 ALA 8 ALA 10 -0.59960 12 ALA 13 ALA 15 -1.25168 13 ALA 14 ALA 18 -0.40994 14 ALA 17 ALA 19 -0.86834 15 ALA 18 ALA 20 -0.83270 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.73394 2 ALA 3 ALA 5 -1.37030 3 ALA 3 ALA 6 -0.86773 4 ALA 4 ALA 6 -1.58700 5 ALA 4 ALA 7 -0.54864 6 ALA 5 ALA 7 -1.02448 7 ALA 5 ALA 8 -0.57683 8 ALA 6 ALA 8 -1.43134 9 ALA 6 ALA 9 -0.43959 10 ALA 7 ALA 9 -0.85605 11 ALA 8 ALA 10 -0.59960 12 ALA 13 ALA 15 -1.25168 13 ALA 14 ALA 18 -0.40994 14 ALA 17 ALA 19 -0.86834 15 ALA 18 ALA 20 -0.83270 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 D 12 ALA 14 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.3460807990206 VDW energy between peptide-group centers: -25.1476006598546 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.76590 2 ALA 2 ALA 5 -0.35291 3 ALA 3 ALA 5 -1.55086 4 ALA 3 ALA 6 -0.35090 5 ALA 4 ALA 6 -0.80764 6 ALA 4 ALA 7 -0.30595 7 ALA 5 ALA 7 -1.46025 8 ALA 5 ALA 8 -0.43701 9 ALA 6 ALA 8 -0.95212 10 ALA 6 ALA 9 -0.43344 11 ALA 7 ALA 9 -1.28759 12 ALA 14 ALA 18 -0.33709 13 ALA 17 ALA 19 -1.23555 14 ALA 17 ALA 20 -0.56557 15 ALA 18 ALA 20 -0.96485 16 ALA 19 ALA 21 -0.63133 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.76590 2 ALA 2 ALA 5 -0.35291 3 ALA 3 ALA 5 -1.55086 4 ALA 3 ALA 6 -0.35090 5 ALA 4 ALA 6 -0.80764 6 ALA 4 ALA 7 -0.30595 7 ALA 5 ALA 7 -1.46025 8 ALA 5 ALA 8 -0.43701 9 ALA 6 ALA 8 -0.95212 10 ALA 6 ALA 9 -0.43344 11 ALA 7 ALA 9 -1.28759 12 ALA 14 ALA 18 -0.33709 13 ALA 17 ALA 19 -1.23555 14 ALA 17 ALA 20 -0.56557 15 ALA 18 ALA 20 -0.96485 16 ALA 19 ALA 21 -0.63133 Helix 1 1 9 UNRES seq: helix 2 10 Velocities reset to random values, time 4931.99 Momenta zeroed out, time 4931.99 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.8108865992438 VDW energy between peptide-group centers: -27.3892196623272 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.71942 2 ALA 2 ALA 5 -0.30098 3 ALA 3 ALA 5 -1.34244 4 ALA 3 ALA 6 -0.38084 5 ALA 4 ALA 6 -0.92648 6 ALA 4 ALA 7 -0.31103 7 ALA 5 ALA 7 -1.12415 8 ALA 5 ALA 8 -0.54985 9 ALA 6 ALA 8 -1.35759 10 ALA 6 ALA 9 -0.56074 11 ALA 7 ALA 9 -1.19571 12 ALA 8 ALA 10 -0.66964 13 ALA 14 ALA 18 -0.77708 14 ALA 15 ALA 17 -0.79000 15 ALA 15 ALA 18 -0.66358 16 ALA 16 ALA 18 -0.63497 17 ALA 17 ALA 19 -1.41378 18 ALA 17 ALA 20 -0.41696 19 ALA 18 ALA 20 -0.58613 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.71942 2 ALA 2 ALA 5 -0.30098 3 ALA 3 ALA 5 -1.34244 4 ALA 3 ALA 6 -0.38084 5 ALA 4 ALA 6 -0.92648 6 ALA 4 ALA 7 -0.31103 7 ALA 5 ALA 7 -1.12415 8 ALA 5 ALA 8 -0.54985 9 ALA 6 ALA 8 -1.35759 10 ALA 6 ALA 9 -0.56074 11 ALA 7 ALA 9 -1.19571 12 ALA 8 ALA 10 -0.66964 13 ALA 14 ALA 18 -0.77708 14 ALA 15 ALA 17 -0.79000 15 ALA 17 ALA 19 -1.41378 16 ALA 17 ALA 20 -0.41696 17 ALA 18 ALA 20 -0.58613 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 9 ALA 13 20 ALA 10 D 12 21 ALA 13 ALA 15 22 ALA 13 ALA 16 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 14 ALA 18 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 16 ALA 18 29 ALA 16 ALA 19 30 ALA 17 ALA 19 31 ALA 17 ALA 20 32 ALA 18 ALA 20 33 ALA 18 ALA 21 34 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -19.7028533516680 VDW energy between peptide-group centers: -26.6745640798654 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.10794 2 ALA 2 ALA 5 -0.30448 3 ALA 3 ALA 5 -1.09268 4 ALA 4 ALA 6 -0.88603 5 ALA 4 ALA 7 -0.43919 6 ALA 5 ALA 7 -1.21453 7 ALA 5 ALA 8 -0.72170 8 ALA 6 ALA 8 -1.32415 9 ALA 6 ALA 9 -0.83107 10 ALA 7 ALA 9 -1.38530 11 ALA 8 ALA 10 -0.53197 12 ALA 13 ALA 15 -0.82029 13 ALA 14 ALA 16 -0.61798 14 ALA 14 ALA 17 -0.43309 15 ALA 14 ALA 18 -0.31071 16 ALA 15 ALA 17 -0.66742 17 ALA 17 ALA 19 -1.26198 18 ALA 17 ALA 20 -0.42478 19 ALA 18 ALA 20 -1.20047 20 ALA 18 ALA 21 -0.46390 21 ALA 19 ALA 21 -1.07988 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.10794 2 ALA 2 ALA 5 -0.30448 3 ALA 3 ALA 5 -1.09268 4 ALA 4 ALA 6 -0.88603 5 ALA 4 ALA 7 -0.43919 6 ALA 5 ALA 7 -1.21453 7 ALA 5 ALA 8 -0.72170 8 ALA 6 ALA 8 -1.32415 9 ALA 6 ALA 9 -0.83107 10 ALA 7 ALA 9 -1.38530 11 ALA 8 ALA 10 -0.53197 12 ALA 13 ALA 15 -0.82029 13 ALA 14 ALA 16 -0.61798 14 ALA 14 ALA 17 -0.43309 15 ALA 14 ALA 18 -0.31071 16 ALA 15 ALA 17 -0.66742 17 ALA 17 ALA 19 -1.26198 18 ALA 17 ALA 20 -0.42478 19 ALA 18 ALA 20 -1.20047 20 ALA 18 ALA 21 -0.46390 21 ALA 19 ALA 21 -1.07988 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 5 ALA 16 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 9 ALA 13 22 ALA 10 D 12 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 14 ALA 17 26 ALA 14 ALA 18 27 ALA 15 ALA 17 28 ALA 15 ALA 18 29 ALA 16 ALA 18 30 ALA 16 ALA 19 31 ALA 17 ALA 19 32 ALA 17 ALA 20 33 ALA 18 ALA 20 34 ALA 18 ALA 21 35 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -19.8735870311721 VDW energy between peptide-group centers: -27.6509239320707 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.82836 2 ALA 2 ALA 5 -0.30192 3 ALA 3 ALA 5 -1.22343 4 ALA 3 ALA 6 -0.71801 5 ALA 4 ALA 6 -1.40093 6 ALA 4 ALA 7 -0.61464 7 ALA 5 ALA 7 -1.01171 8 ALA 5 ALA 8 -0.62664 9 ALA 6 ALA 8 -1.30399 10 ALA 6 ALA 9 -0.54605 11 ALA 7 ALA 9 -1.09830 12 ALA 8 ALA 10 -0.96515 13 ALA 13 ALA 15 -0.56661 14 ALA 14 ALA 17 -0.31871 15 ALA 14 ALA 18 -0.36808 16 ALA 15 ALA 17 -0.90112 17 ALA 15 ALA 18 -0.49889 18 ALA 16 ALA 18 -0.73076 19 ALA 17 ALA 19 -1.24514 20 ALA 17 ALA 20 -0.43094 21 ALA 18 ALA 20 -1.38403 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.82836 2 ALA 2 ALA 5 -0.30192 3 ALA 3 ALA 5 -1.22343 4 ALA 3 ALA 6 -0.71801 5 ALA 4 ALA 6 -1.40093 6 ALA 4 ALA 7 -0.61464 7 ALA 5 ALA 7 -1.01171 8 ALA 5 ALA 8 -0.62664 9 ALA 6 ALA 8 -1.30399 10 ALA 6 ALA 9 -0.54605 11 ALA 7 ALA 9 -1.09830 12 ALA 8 ALA 10 -0.96515 13 ALA 13 ALA 15 -0.56661 14 ALA 14 ALA 17 -0.31871 15 ALA 14 ALA 18 -0.36808 16 ALA 15 ALA 17 -0.90112 17 ALA 15 ALA 18 -0.49889 18 ALA 16 ALA 18 -0.73076 19 ALA 17 ALA 19 -1.24514 20 ALA 17 ALA 20 -0.43094 21 ALA 18 ALA 20 -1.38403 Helix 1 1 10 Helix 2 13 19 UNRES seq: helix 2 11 helix 14 20 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 16 12 ALA 5 ALA 17 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.6256839320260 VDW energy between peptide-group centers: -26.0614111891127 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.02400 2 ALA 2 ALA 5 -0.33700 3 ALA 3 ALA 5 -1.19675 4 ALA 3 ALA 6 -0.70287 5 ALA 4 ALA 6 -1.24398 6 ALA 4 ALA 7 -0.61154 7 ALA 5 ALA 7 -0.97744 8 ALA 5 ALA 8 -0.59971 9 ALA 6 ALA 8 -1.71735 10 ALA 6 ALA 9 -0.54880 11 ALA 7 ALA 9 -1.02752 12 ALA 8 ALA 10 -0.75066 13 ALA 13 ALA 15 -0.92848 14 ALA 14 ALA 18 -0.33333 15 ALA 15 ALA 17 -0.61689 16 ALA 15 ALA 18 -0.32530 17 ALA 17 ALA 19 -0.69477 18 ALA 18 ALA 20 -0.94192 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.02400 2 ALA 2 ALA 5 -0.33700 3 ALA 3 ALA 5 -1.19675 4 ALA 3 ALA 6 -0.70287 5 ALA 4 ALA 6 -1.24398 6 ALA 4 ALA 7 -0.61154 7 ALA 5 ALA 7 -0.97744 8 ALA 5 ALA 8 -0.59971 9 ALA 6 ALA 8 -1.71735 10 ALA 6 ALA 9 -0.54880 11 ALA 7 ALA 9 -1.02752 12 ALA 8 ALA 10 -0.75066 13 ALA 13 ALA 15 -0.92848 14 ALA 14 ALA 18 -0.33333 15 ALA 15 ALA 17 -0.61689 16 ALA 17 ALA 19 -0.69477 17 ALA 18 ALA 20 -0.94192 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.9465823324075 VDW energy between peptide-group centers: -24.3119498451291 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60727 2 ALA 3 ALA 5 -1.57232 3 ALA 3 ALA 6 -0.52045 4 ALA 4 ALA 6 -1.00015 5 ALA 4 ALA 7 -0.45096 6 ALA 5 ALA 7 -1.42156 7 ALA 5 ALA 8 -0.60740 8 ALA 6 ALA 8 -1.09732 9 ALA 6 ALA 9 -0.61429 10 ALA 7 ALA 9 -1.41716 11 ALA 7 ALA 10 -0.37875 12 ALA 8 ALA 10 -0.82287 13 ALA 17 ALA 19 -1.38268 14 ALA 17 ALA 20 -0.33957 15 ALA 18 ALA 20 -0.72557 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60727 2 ALA 3 ALA 5 -1.57232 3 ALA 3 ALA 6 -0.52045 4 ALA 4 ALA 6 -1.00015 5 ALA 4 ALA 7 -0.45096 6 ALA 5 ALA 7 -1.42156 7 ALA 5 ALA 8 -0.60740 8 ALA 6 ALA 8 -1.09732 9 ALA 6 ALA 9 -0.61429 10 ALA 7 ALA 9 -1.41716 11 ALA 7 ALA 10 -0.37875 12 ALA 8 ALA 10 -0.82287 13 ALA 17 ALA 19 -1.38268 14 ALA 17 ALA 20 -0.33957 15 ALA 18 ALA 20 -0.72557 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 14 ALA 19 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.3627091577651 VDW energy between peptide-group centers: -22.5216460697748 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.13608 2 ALA 3 ALA 6 -0.55717 3 ALA 4 ALA 6 -1.52601 4 ALA 4 ALA 7 -0.42681 5 ALA 5 ALA 7 -1.15989 6 ALA 5 ALA 8 -0.55647 7 ALA 6 ALA 8 -1.40736 8 ALA 6 ALA 9 -0.46162 9 ALA 7 ALA 9 -0.88798 10 ALA 8 ALA 10 -0.90726 11 ALA 14 ALA 17 -0.31680 12 ALA 14 ALA 18 -0.41626 13 ALA 15 ALA 17 -0.66554 14 ALA 17 ALA 19 -1.69303 15 ALA 17 ALA 20 -1.11079 16 ALA 18 ALA 20 -1.49610 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.13608 2 ALA 3 ALA 6 -0.55717 3 ALA 4 ALA 6 -1.52601 4 ALA 4 ALA 7 -0.42681 5 ALA 5 ALA 7 -1.15989 6 ALA 5 ALA 8 -0.55647 7 ALA 6 ALA 8 -1.40736 8 ALA 6 ALA 9 -0.46162 9 ALA 7 ALA 9 -0.88798 10 ALA 8 ALA 10 -0.90726 11 ALA 14 ALA 18 -0.41626 12 ALA 15 ALA 17 -0.66554 13 ALA 17 ALA 19 -1.69303 14 ALA 17 ALA 20 -1.11079 15 ALA 18 ALA 20 -1.49610 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 17 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 14 ALA 19 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.1472181951836 VDW energy between peptide-group centers: -26.9778197707240 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52109 2 ALA 3 ALA 5 -1.35387 3 ALA 3 ALA 6 -0.70479 4 ALA 4 ALA 6 -1.44227 5 ALA 4 ALA 7 -0.74926 6 ALA 5 ALA 7 -1.35618 7 ALA 5 ALA 8 -0.55354 8 ALA 6 ALA 8 -1.23148 9 ALA 6 ALA 9 -0.31926 10 ALA 7 ALA 9 -0.99419 11 ALA 14 ALA 18 -0.72426 12 ALA 15 ALA 17 -0.61551 13 ALA 15 ALA 18 -0.43849 14 ALA 17 ALA 19 -1.46495 15 ALA 17 ALA 20 -0.36030 16 ALA 18 ALA 20 -0.66735 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52109 2 ALA 3 ALA 5 -1.35387 3 ALA 3 ALA 6 -0.70479 4 ALA 4 ALA 6 -1.44227 5 ALA 4 ALA 7 -0.74926 6 ALA 5 ALA 7 -1.35618 7 ALA 5 ALA 8 -0.55354 8 ALA 6 ALA 8 -1.23148 9 ALA 6 ALA 9 -0.31926 10 ALA 7 ALA 9 -0.99419 11 ALA 14 ALA 18 -0.72426 12 ALA 15 ALA 17 -0.61551 13 ALA 17 ALA 19 -1.46495 14 ALA 17 ALA 20 -0.36030 15 ALA 18 ALA 20 -0.66735 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 5 ALA 17 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 D 12 20 ALA 9 ALA 11 21 ALA 9 D 12 22 ALA 10 D 12 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 14 ALA 17 26 ALA 14 ALA 18 27 ALA 15 ALA 17 28 ALA 15 ALA 18 29 ALA 16 ALA 18 30 ALA 16 ALA 19 31 ALA 17 ALA 19 32 ALA 17 ALA 20 33 ALA 18 ALA 20 34 ALA 18 ALA 21 35 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.9637171848698 VDW energy between peptide-group centers: -26.4409728256447 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.58777 2 ALA 3 ALA 5 -1.61289 3 ALA 3 ALA 6 -0.68771 4 ALA 4 ALA 6 -1.21026 5 ALA 4 ALA 7 -0.59577 6 ALA 5 ALA 7 -1.28646 7 ALA 5 ALA 8 -0.66868 8 ALA 6 ALA 8 -1.05281 9 ALA 6 ALA 9 -0.33492 10 ALA 7 ALA 9 -0.93076 11 ALA 8 ALA 10 -0.71495 12 ALA 14 ALA 18 -0.37028 13 ALA 15 ALA 17 -0.54109 14 ALA 15 ALA 18 -0.35742 15 ALA 17 ALA 19 -1.00030 16 ALA 18 ALA 20 -0.98577 17 ALA 19 ALA 21 -0.55596 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.58777 2 ALA 3 ALA 5 -1.61289 3 ALA 3 ALA 6 -0.68771 4 ALA 4 ALA 6 -1.21026 5 ALA 4 ALA 7 -0.59577 6 ALA 5 ALA 7 -1.28646 7 ALA 5 ALA 8 -0.66868 8 ALA 6 ALA 8 -1.05281 9 ALA 6 ALA 9 -0.33492 10 ALA 7 ALA 9 -0.93076 11 ALA 8 ALA 10 -0.71495 12 ALA 14 ALA 18 -0.37028 13 ALA 15 ALA 17 -0.54109 14 ALA 17 ALA 19 -1.00030 15 ALA 18 ALA 20 -0.98577 16 ALA 19 ALA 21 -0.55596 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 16 10 ALA 5 ALA 17 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 10 D 12 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.8399906165569 VDW energy between peptide-group centers: -25.7740713024147 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.52088 2 ALA 3 ALA 6 -0.51123 3 ALA 4 ALA 6 -1.00157 4 ALA 4 ALA 7 -0.41746 5 ALA 5 ALA 7 -1.20714 6 ALA 5 ALA 8 -0.46191 7 ALA 6 ALA 8 -1.03604 8 ALA 6 ALA 9 -0.47608 9 ALA 7 ALA 9 -1.37520 10 ALA 7 ALA 10 -0.35008 11 ALA 8 ALA 10 -0.89020 12 ALA 14 ALA 18 -0.37248 13 ALA 17 ALA 19 -1.31641 14 ALA 18 ALA 20 -0.91452 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.52088 2 ALA 3 ALA 6 -0.51123 3 ALA 4 ALA 6 -1.00157 4 ALA 4 ALA 7 -0.41746 5 ALA 5 ALA 7 -1.20714 6 ALA 5 ALA 8 -0.46191 7 ALA 6 ALA 8 -1.03604 8 ALA 6 ALA 9 -0.47608 9 ALA 7 ALA 9 -1.37520 10 ALA 7 ALA 10 -0.35008 11 ALA 8 ALA 10 -0.89020 12 ALA 14 ALA 18 -0.37248 13 ALA 17 ALA 19 -1.31641 14 ALA 18 ALA 20 -0.91452 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 5 ALA 16 13 ALA 5 ALA 17 14 ALA 6 ALA 8 15 ALA 6 ALA 9 16 ALA 7 ALA 9 17 ALA 7 ALA 10 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 9 ALA 11 21 ALA 9 D 12 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -19.5228095385840 VDW energy between peptide-group centers: -26.5143185652078 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.63327 2 ALA 3 ALA 5 -1.15639 3 ALA 3 ALA 6 -0.58669 4 ALA 4 ALA 6 -1.37077 5 ALA 4 ALA 7 -0.68236 6 ALA 5 ALA 7 -1.42540 7 ALA 5 ALA 8 -0.50673 8 ALA 5 ALA 16 -0.37598 9 ALA 5 ALA 17 -0.32060 10 ALA 6 ALA 8 -1.35440 11 ALA 6 ALA 9 -0.75931 12 ALA 7 ALA 9 -1.51082 13 ALA 7 ALA 10 -0.30116 14 ALA 8 ALA 10 -0.58247 15 ALA 13 ALA 15 -0.68317 16 ALA 15 ALA 18 -0.35192 17 ALA 16 ALA 18 -0.61388 18 ALA 17 ALA 19 -1.18080 19 ALA 17 ALA 20 -0.49180 20 ALA 18 ALA 20 -1.29912 21 ALA 19 ALA 21 -0.59777 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.63327 2 ALA 3 ALA 5 -1.15639 3 ALA 3 ALA 6 -0.58669 4 ALA 4 ALA 6 -1.37077 5 ALA 4 ALA 7 -0.68236 6 ALA 5 ALA 7 -1.42540 7 ALA 5 ALA 8 -0.50673 8 ALA 5 ALA 16 -0.37598 9 ALA 6 ALA 8 -1.35440 10 ALA 6 ALA 9 -0.75931 11 ALA 7 ALA 9 -1.51082 12 ALA 7 ALA 10 -0.30116 13 ALA 8 ALA 10 -0.58247 14 ALA 13 ALA 15 -0.68317 15 ALA 15 ALA 18 -0.35192 16 ALA 16 ALA 18 -0.61388 17 ALA 17 ALA 19 -1.18080 18 ALA 17 ALA 20 -0.49180 19 ALA 18 ALA 20 -1.29912 20 ALA 19 ALA 21 -0.59777 Helix 1 2 11 UNRES seq: helix 3 12 Velocities reset to random values, time 5020.95 Momenta zeroed out, time 5020.95 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 5 ALA 16 11 ALA 5 ALA 17 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.1223320463088 VDW energy between peptide-group centers: -26.3151639968763 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.46767 2 ALA 3 ALA 6 -0.44997 3 ALA 4 ALA 6 -0.71840 4 ALA 4 ALA 7 -0.30869 5 ALA 5 ALA 7 -1.10945 6 ALA 5 ALA 8 -0.46549 7 ALA 6 ALA 8 -1.13370 8 ALA 6 ALA 9 -0.66210 9 ALA 7 ALA 9 -1.32485 10 ALA 7 ALA 10 -0.36669 11 ALA 8 ALA 10 -0.79930 12 ALA 13 ALA 15 -0.66857 13 ALA 15 ALA 17 -0.77189 14 ALA 17 ALA 19 -1.47444 15 ALA 17 ALA 20 -0.51455 16 ALA 18 ALA 20 -0.78492 17 ALA 18 ALA 21 -0.34125 18 ALA 19 ALA 21 -1.43718 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.46767 2 ALA 3 ALA 6 -0.44997 3 ALA 4 ALA 6 -0.71840 4 ALA 4 ALA 7 -0.30869 5 ALA 5 ALA 7 -1.10945 6 ALA 5 ALA 8 -0.46549 7 ALA 6 ALA 8 -1.13370 8 ALA 6 ALA 9 -0.66210 9 ALA 7 ALA 9 -1.32485 10 ALA 7 ALA 10 -0.36669 11 ALA 8 ALA 10 -0.79930 12 ALA 13 ALA 15 -0.66857 13 ALA 15 ALA 17 -0.77189 14 ALA 17 ALA 19 -1.47444 15 ALA 17 ALA 20 -0.51455 16 ALA 18 ALA 20 -0.78492 17 ALA 18 ALA 21 -0.34125 18 ALA 19 ALA 21 -1.43718 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 5 ALA 16 13 ALA 5 ALA 17 14 ALA 6 ALA 8 15 ALA 6 ALA 9 16 ALA 6 ALA 10 17 ALA 7 ALA 9 18 ALA 7 ALA 10 19 ALA 8 ALA 10 20 ALA 8 ALA 11 21 ALA 9 ALA 11 22 D 12 ALA 14 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 14 ALA 17 26 ALA 14 ALA 18 27 ALA 15 ALA 17 28 ALA 15 ALA 18 29 ALA 15 ALA 19 30 ALA 16 ALA 18 31 ALA 16 ALA 19 32 ALA 17 ALA 19 33 ALA 17 ALA 20 34 ALA 18 ALA 20 35 ALA 18 ALA 21 36 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.6795778108231 VDW energy between peptide-group centers: -28.2042522911070 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.80255 2 ALA 3 ALA 5 -1.21098 3 ALA 3 ALA 6 -0.52817 4 ALA 4 ALA 6 -1.20510 5 ALA 4 ALA 7 -0.49834 6 ALA 5 ALA 7 -1.04285 7 ALA 5 ALA 8 -0.46907 8 ALA 6 ALA 8 -1.10425 9 ALA 6 ALA 9 -0.60450 10 ALA 7 ALA 9 -1.28754 11 ALA 7 ALA 10 -0.46066 12 ALA 8 ALA 10 -1.06000 13 ALA 13 ALA 15 -0.89680 14 ALA 14 ALA 18 -0.44597 15 ALA 15 ALA 17 -0.87409 16 ALA 15 ALA 18 -0.55196 17 ALA 17 ALA 19 -1.00541 18 ALA 17 ALA 20 -0.35944 19 ALA 18 ALA 20 -1.16592 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.80255 2 ALA 3 ALA 5 -1.21098 3 ALA 3 ALA 6 -0.52817 4 ALA 4 ALA 6 -1.20510 5 ALA 4 ALA 7 -0.49834 6 ALA 5 ALA 7 -1.04285 7 ALA 5 ALA 8 -0.46907 8 ALA 6 ALA 8 -1.10425 9 ALA 6 ALA 9 -0.60450 10 ALA 7 ALA 9 -1.28754 11 ALA 7 ALA 10 -0.46066 12 ALA 8 ALA 10 -1.06000 13 ALA 13 ALA 15 -0.89680 14 ALA 14 ALA 18 -0.44597 15 ALA 15 ALA 17 -0.87409 16 ALA 15 ALA 18 -0.55196 17 ALA 17 ALA 19 -1.00541 18 ALA 17 ALA 20 -0.35944 19 ALA 18 ALA 20 -1.16592 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 9 D 12 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.4691674497818 VDW energy between peptide-group centers: -24.9102008354240 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52406 2 ALA 3 ALA 5 -1.16201 3 ALA 3 ALA 6 -0.49938 4 ALA 4 ALA 6 -1.23795 5 ALA 4 ALA 7 -0.97278 6 ALA 5 ALA 7 -1.77125 7 ALA 5 ALA 8 -0.53245 8 ALA 6 ALA 8 -0.84943 9 ALA 7 ALA 9 -1.18770 10 ALA 8 ALA 10 -0.97788 11 ALA 14 ALA 17 -0.30540 12 ALA 14 ALA 18 -0.42932 13 ALA 17 ALA 19 -0.95773 14 ALA 18 ALA 20 -0.70557 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52406 2 ALA 3 ALA 5 -1.16201 3 ALA 3 ALA 6 -0.49938 4 ALA 4 ALA 6 -1.23795 5 ALA 4 ALA 7 -0.97278 6 ALA 5 ALA 7 -1.77125 7 ALA 5 ALA 8 -0.53245 8 ALA 6 ALA 8 -0.84943 9 ALA 7 ALA 9 -1.18770 10 ALA 8 ALA 10 -0.97788 11 ALA 14 ALA 18 -0.42932 12 ALA 17 ALA 19 -0.95773 13 ALA 18 ALA 20 -0.70557 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 8 D 12 16 ALA 9 ALA 11 17 ALA 9 D 12 18 D 12 ALA 14 19 D 12 ALA 15 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.9016925749167 VDW energy between peptide-group centers: -20.0239290690236 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.79857 2 ALA 3 ALA 6 -0.38409 3 ALA 4 ALA 6 -0.82173 4 ALA 4 ALA 7 -0.37644 5 ALA 5 ALA 7 -1.53491 6 ALA 5 ALA 8 -0.30414 7 ALA 6 ALA 8 -0.66053 8 ALA 7 ALA 9 -0.69153 9 ALA 8 ALA 10 -0.60491 10 ALA 16 ALA 18 -0.52005 11 ALA 17 ALA 19 -1.35463 12 ALA 18 ALA 20 -1.05115 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.79857 2 ALA 3 ALA 6 -0.38409 3 ALA 4 ALA 6 -0.82173 4 ALA 4 ALA 7 -0.37644 5 ALA 5 ALA 7 -1.53491 6 ALA 5 ALA 8 -0.30414 7 ALA 6 ALA 8 -0.66053 8 ALA 7 ALA 9 -0.69153 9 ALA 8 ALA 10 -0.60491 10 ALA 16 ALA 18 -0.52005 11 ALA 17 ALA 19 -1.35463 12 ALA 18 ALA 20 -1.05115 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 D 12 ALA 14 21 D 12 ALA 15 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.8192550302010 VDW energy between peptide-group centers: -22.0034044128609 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60533 2 ALA 3 ALA 5 -1.34552 3 ALA 3 ALA 6 -0.52591 4 ALA 4 ALA 6 -1.45237 5 ALA 4 ALA 7 -0.63397 6 ALA 5 ALA 7 -1.21899 7 ALA 5 ALA 8 -0.72908 8 ALA 6 ALA 8 -1.60297 9 ALA 6 ALA 9 -0.53705 10 ALA 7 ALA 9 -1.04234 11 ALA 8 ALA 10 -0.59966 12 ALA 13 ALA 15 -0.51352 13 ALA 16 ALA 18 -0.61631 14 ALA 17 ALA 19 -0.67335 15 ALA 18 ALA 20 -1.26280 16 ALA 19 ALA 21 -0.77971 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60533 2 ALA 3 ALA 5 -1.34552 3 ALA 3 ALA 6 -0.52591 4 ALA 4 ALA 6 -1.45237 5 ALA 4 ALA 7 -0.63397 6 ALA 5 ALA 7 -1.21899 7 ALA 5 ALA 8 -0.72908 8 ALA 6 ALA 8 -1.60297 9 ALA 6 ALA 9 -0.53705 10 ALA 7 ALA 9 -1.04234 11 ALA 8 ALA 10 -0.59966 12 ALA 13 ALA 15 -0.51352 13 ALA 16 ALA 18 -0.61631 14 ALA 17 ALA 19 -0.67335 15 ALA 18 ALA 20 -1.26280 16 ALA 19 ALA 21 -0.77971 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 16 ALA 20 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 17 ALA 21 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.5830125812026 VDW energy between peptide-group centers: -25.9071030326972 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.14283 2 ALA 3 ALA 6 -0.47337 3 ALA 4 ALA 6 -1.06134 4 ALA 4 ALA 7 -0.56311 5 ALA 5 ALA 7 -1.27253 6 ALA 5 ALA 8 -0.89552 7 ALA 6 ALA 8 -1.50065 8 ALA 6 ALA 9 -0.86991 9 ALA 7 ALA 9 -1.23849 10 ALA 15 ALA 19 -0.34753 11 ALA 16 ALA 18 -0.98759 12 ALA 16 ALA 19 -0.58147 13 ALA 17 ALA 19 -1.19414 14 ALA 17 ALA 20 -0.62500 15 ALA 18 ALA 20 -1.00742 16 ALA 18 ALA 21 -0.39456 17 ALA 19 ALA 21 -1.03312 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.14283 2 ALA 3 ALA 6 -0.47337 3 ALA 4 ALA 6 -1.06134 4 ALA 4 ALA 7 -0.56311 5 ALA 5 ALA 7 -1.27253 6 ALA 5 ALA 8 -0.89552 7 ALA 6 ALA 8 -1.50065 8 ALA 6 ALA 9 -0.86991 9 ALA 7 ALA 9 -1.23849 10 ALA 15 ALA 19 -0.34753 11 ALA 16 ALA 18 -0.98759 12 ALA 16 ALA 19 -0.58147 13 ALA 17 ALA 19 -1.19414 14 ALA 17 ALA 20 -0.62500 15 ALA 18 ALA 20 -1.00742 16 ALA 18 ALA 21 -0.39456 17 ALA 19 ALA 21 -1.03312 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 16 12 ALA 5 ALA 17 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 19 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 16 ALA 20 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.1020002321677 VDW energy between peptide-group centers: -25.2586718296108 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.11785 2 ALA 3 ALA 6 -0.75374 3 ALA 4 ALA 6 -1.59584 4 ALA 4 ALA 7 -0.61406 5 ALA 5 ALA 7 -1.09430 6 ALA 5 ALA 8 -0.45128 7 ALA 6 ALA 8 -1.49032 8 ALA 6 ALA 9 -0.52995 9 ALA 7 ALA 9 -1.09554 10 ALA 15 ALA 19 -0.35167 11 ALA 16 ALA 18 -0.73858 12 ALA 16 ALA 19 -0.49919 13 ALA 17 ALA 19 -1.55803 14 ALA 17 ALA 20 -0.62160 15 ALA 18 ALA 20 -0.84038 16 ALA 19 ALA 21 -0.71213 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.11785 2 ALA 3 ALA 6 -0.75374 3 ALA 4 ALA 6 -1.59584 4 ALA 4 ALA 7 -0.61406 5 ALA 5 ALA 7 -1.09430 6 ALA 5 ALA 8 -0.45128 7 ALA 6 ALA 8 -1.49032 8 ALA 6 ALA 9 -0.52995 9 ALA 7 ALA 9 -1.09554 10 ALA 15 ALA 19 -0.35167 11 ALA 16 ALA 18 -0.73858 12 ALA 16 ALA 19 -0.49919 13 ALA 17 ALA 19 -1.55803 14 ALA 17 ALA 20 -0.62160 15 ALA 18 ALA 20 -0.84038 16 ALA 19 ALA 21 -0.71213 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 17 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 9 D 12 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.3383979404341 VDW energy between peptide-group centers: -23.8609694934219 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.80994 2 ALA 2 ALA 5 -0.30613 3 ALA 3 ALA 5 -1.46773 4 ALA 3 ALA 6 -0.57494 5 ALA 4 ALA 6 -1.26201 6 ALA 4 ALA 7 -0.37596 7 ALA 5 ALA 7 -1.18337 8 ALA 6 ALA 8 -0.82440 9 ALA 6 ALA 9 -0.32768 10 ALA 7 ALA 9 -1.31532 11 ALA 8 ALA 10 -0.51612 12 ALA 16 ALA 18 -0.66454 13 ALA 17 ALA 19 -1.17604 14 ALA 17 ALA 20 -0.48349 15 ALA 18 ALA 20 -1.19893 16 ALA 19 ALA 21 -0.63180 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.80994 2 ALA 2 ALA 5 -0.30613 3 ALA 3 ALA 5 -1.46773 4 ALA 3 ALA 6 -0.57494 5 ALA 4 ALA 6 -1.26201 6 ALA 4 ALA 7 -0.37596 7 ALA 5 ALA 7 -1.18337 8 ALA 6 ALA 8 -0.82440 9 ALA 6 ALA 9 -0.32768 10 ALA 7 ALA 9 -1.31532 11 ALA 8 ALA 10 -0.51612 12 ALA 16 ALA 18 -0.66454 13 ALA 17 ALA 19 -1.17604 14 ALA 17 ALA 20 -0.48349 15 ALA 18 ALA 20 -1.19893 16 ALA 19 ALA 21 -0.63180 Helix 1 1 8 UNRES seq: helix 2 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 17 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.3498429522717 VDW energy between peptide-group centers: -24.8846376155478 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.61852 2 ALA 3 ALA 5 -0.97331 3 ALA 3 ALA 6 -0.33063 4 ALA 4 ALA 6 -1.01099 5 ALA 4 ALA 7 -0.34725 6 ALA 5 ALA 7 -0.97988 7 ALA 5 ALA 8 -0.31050 8 ALA 6 ALA 8 -0.97428 9 ALA 6 ALA 9 -0.55395 10 ALA 7 ALA 9 -1.46917 11 ALA 16 ALA 18 -0.50015 12 ALA 17 ALA 19 -0.86441 13 ALA 18 ALA 20 -1.10058 14 ALA 19 ALA 21 -0.58059 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.61852 2 ALA 3 ALA 5 -0.97331 3 ALA 3 ALA 6 -0.33063 4 ALA 4 ALA 6 -1.01099 5 ALA 4 ALA 7 -0.34725 6 ALA 5 ALA 7 -0.97988 7 ALA 5 ALA 8 -0.31050 8 ALA 6 ALA 8 -0.97428 9 ALA 6 ALA 9 -0.55395 10 ALA 7 ALA 9 -1.46917 11 ALA 16 ALA 18 -0.50015 12 ALA 17 ALA 19 -0.86441 13 ALA 18 ALA 20 -1.10058 14 ALA 19 ALA 21 -0.58059 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.9491542522001 VDW energy between peptide-group centers: -24.3765758051034 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.50192 2 ALA 3 ALA 5 -1.30086 3 ALA 3 ALA 6 -0.48150 4 ALA 4 ALA 6 -1.09608 5 ALA 4 ALA 7 -0.59775 6 ALA 5 ALA 7 -1.43002 7 ALA 5 ALA 8 -0.81991 8 ALA 6 ALA 8 -1.35650 9 ALA 6 ALA 9 -0.53601 10 ALA 7 ALA 9 -1.21350 11 ALA 14 ALA 18 -0.37774 12 ALA 15 ALA 17 -0.92358 13 ALA 15 ALA 18 -0.37290 14 ALA 17 ALA 19 -1.53123 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.50192 2 ALA 3 ALA 5 -1.30086 3 ALA 3 ALA 6 -0.48150 4 ALA 4 ALA 6 -1.09608 5 ALA 4 ALA 7 -0.59775 6 ALA 5 ALA 7 -1.43002 7 ALA 5 ALA 8 -0.81991 8 ALA 6 ALA 8 -1.35650 9 ALA 6 ALA 9 -0.53601 10 ALA 7 ALA 9 -1.21350 11 ALA 14 ALA 18 -0.37774 12 ALA 15 ALA 17 -0.92358 13 ALA 17 ALA 19 -1.53123 Helix 1 3 9 UNRES seq: helix 4 10 Velocities reset to random values, time 5109.63 Momenta zeroed out, time 5109.63 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 14 ALA 19 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.4890019386963 VDW energy between peptide-group centers: -26.5876173941043 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.18081 2 ALA 3 ALA 6 -0.51991 3 ALA 4 ALA 6 -1.17278 4 ALA 4 ALA 7 -0.49378 5 ALA 5 ALA 7 -1.21071 6 ALA 5 ALA 8 -0.81584 7 ALA 6 ALA 8 -1.52763 8 ALA 6 ALA 9 -0.40434 9 ALA 7 ALA 9 -0.87011 10 ALA 8 ALA 10 -0.74905 11 ALA 14 ALA 17 -0.37858 12 ALA 14 ALA 18 -0.96968 13 ALA 15 ALA 17 -0.89191 14 ALA 15 ALA 18 -0.45015 15 ALA 17 ALA 19 -1.55996 16 ALA 17 ALA 20 -0.57844 17 ALA 18 ALA 20 -0.86026 18 ALA 19 ALA 21 -0.66282 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.18081 2 ALA 3 ALA 6 -0.51991 3 ALA 4 ALA 6 -1.17278 4 ALA 4 ALA 7 -0.49378 5 ALA 5 ALA 7 -1.21071 6 ALA 5 ALA 8 -0.81584 7 ALA 6 ALA 8 -1.52763 8 ALA 6 ALA 9 -0.40434 9 ALA 7 ALA 9 -0.87011 10 ALA 8 ALA 10 -0.74905 11 ALA 14 ALA 18 -0.96968 12 ALA 15 ALA 17 -0.89191 13 ALA 17 ALA 19 -1.55996 14 ALA 17 ALA 20 -0.57844 15 ALA 18 ALA 20 -0.86026 16 ALA 19 ALA 21 -0.66282 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.3732347416041 VDW energy between peptide-group centers: -22.2407809406563 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.02007 2 ALA 3 ALA 6 -0.44985 3 ALA 4 ALA 6 -1.48572 4 ALA 4 ALA 7 -0.57483 5 ALA 5 ALA 7 -1.16009 6 ALA 5 ALA 8 -0.71278 7 ALA 6 ALA 8 -1.73341 8 ALA 6 ALA 9 -0.90853 9 ALA 7 ALA 9 -1.24523 10 ALA 15 ALA 17 -0.53030 11 ALA 15 ALA 18 -0.42704 12 ALA 16 ALA 18 -0.50997 13 ALA 17 ALA 19 -1.27634 14 ALA 17 ALA 20 -0.38220 15 ALA 18 ALA 20 -0.99348 16 ALA 19 ALA 21 -0.89693 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.02007 2 ALA 3 ALA 6 -0.44985 3 ALA 4 ALA 6 -1.48572 4 ALA 4 ALA 7 -0.57483 5 ALA 5 ALA 7 -1.16009 6 ALA 5 ALA 8 -0.71278 7 ALA 6 ALA 8 -1.73341 8 ALA 6 ALA 9 -0.90853 9 ALA 7 ALA 9 -1.24523 10 ALA 15 ALA 17 -0.53030 11 ALA 15 ALA 18 -0.42704 12 ALA 16 ALA 18 -0.50997 13 ALA 17 ALA 19 -1.27634 14 ALA 17 ALA 20 -0.38220 15 ALA 18 ALA 20 -0.99348 16 ALA 19 ALA 21 -0.89693 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 13 ALA 15 15 ALA 14 ALA 16 16 ALA 14 ALA 18 17 ALA 15 ALA 17 18 ALA 15 ALA 18 19 ALA 16 ALA 18 20 ALA 16 ALA 19 21 ALA 17 ALA 19 22 ALA 17 ALA 20 23 ALA 18 ALA 20 24 ALA 18 ALA 21 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.8082432524156 VDW energy between peptide-group centers: -22.3027178449460 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.19638 2 ALA 3 ALA 6 -0.51376 3 ALA 4 ALA 6 -1.09961 4 ALA 4 ALA 7 -0.31270 5 ALA 5 ALA 7 -1.04148 6 ALA 5 ALA 8 -0.38254 7 ALA 6 ALA 8 -1.38286 8 ALA 6 ALA 9 -0.45103 9 ALA 7 ALA 9 -1.14748 10 ALA 17 ALA 19 -1.08079 11 ALA 17 ALA 20 -0.33151 12 ALA 18 ALA 20 -0.91172 13 ALA 19 ALA 21 -0.59116 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.19638 2 ALA 3 ALA 6 -0.51376 3 ALA 4 ALA 6 -1.09961 4 ALA 4 ALA 7 -0.31270 5 ALA 5 ALA 7 -1.04148 6 ALA 5 ALA 8 -0.38254 7 ALA 6 ALA 8 -1.38286 8 ALA 6 ALA 9 -0.45103 9 ALA 7 ALA 9 -1.14748 10 ALA 17 ALA 19 -1.08079 11 ALA 17 ALA 20 -0.33151 12 ALA 18 ALA 20 -0.91172 13 ALA 19 ALA 21 -0.59116 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 14 ALA 18 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 26 ALA 18 ALA 21 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.5523074423045 VDW energy between peptide-group centers: -22.1175002714055 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.18685 2 ALA 3 ALA 6 -0.51305 3 ALA 4 ALA 6 -1.10835 4 ALA 4 ALA 7 -0.38791 5 ALA 5 ALA 7 -1.40463 6 ALA 5 ALA 8 -0.50033 7 ALA 6 ALA 8 -1.40592 8 ALA 6 ALA 9 -0.39307 9 ALA 7 ALA 9 -0.92954 10 ALA 15 ALA 17 -0.58073 11 ALA 17 ALA 19 -1.07873 12 ALA 18 ALA 20 -0.64737 13 ALA 19 ALA 21 -0.96738 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.18685 2 ALA 3 ALA 6 -0.51305 3 ALA 4 ALA 6 -1.10835 4 ALA 4 ALA 7 -0.38791 5 ALA 5 ALA 7 -1.40463 6 ALA 5 ALA 8 -0.50033 7 ALA 6 ALA 8 -1.40592 8 ALA 6 ALA 9 -0.39307 9 ALA 7 ALA 9 -0.92954 10 ALA 15 ALA 17 -0.58073 11 ALA 17 ALA 19 -1.07873 12 ALA 18 ALA 20 -0.64737 13 ALA 19 ALA 21 -0.96738 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 13 ALA 18 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.0821624786797 VDW energy between peptide-group centers: -22.6624348545843 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.33687 2 ALA 3 ALA 6 -0.52500 3 ALA 4 ALA 6 -1.45682 4 ALA 4 ALA 7 -1.02441 5 ALA 5 ALA 7 -1.80670 6 ALA 5 ALA 8 -0.79878 7 ALA 6 ALA 8 -1.05482 8 ALA 6 ALA 9 -0.57068 9 ALA 7 ALA 9 -1.40936 10 ALA 8 ALA 10 -0.55782 11 ALA 14 ALA 18 -0.47237 12 ALA 15 ALA 17 -0.72286 13 ALA 15 ALA 18 -0.33164 14 ALA 17 ALA 19 -1.31128 15 ALA 17 ALA 20 -0.49117 16 ALA 18 ALA 20 -0.76036 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.33687 2 ALA 3 ALA 6 -0.52500 3 ALA 4 ALA 6 -1.45682 4 ALA 4 ALA 7 -1.02441 5 ALA 5 ALA 7 -1.80670 6 ALA 5 ALA 8 -0.79878 7 ALA 6 ALA 8 -1.05482 8 ALA 6 ALA 9 -0.57068 9 ALA 7 ALA 9 -1.40936 10 ALA 8 ALA 10 -0.55782 11 ALA 14 ALA 18 -0.47237 12 ALA 15 ALA 17 -0.72286 13 ALA 17 ALA 19 -1.31128 14 ALA 17 ALA 20 -0.49117 15 ALA 18 ALA 20 -0.76036 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.1558403530829 VDW energy between peptide-group centers: -23.4113599028108 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.70726 2 ALA 3 ALA 6 -0.30529 3 ALA 4 ALA 6 -1.16490 4 ALA 4 ALA 7 -0.82092 5 ALA 5 ALA 7 -1.50807 6 ALA 5 ALA 8 -0.63753 7 ALA 6 ALA 8 -1.05656 8 ALA 6 ALA 9 -0.52977 9 ALA 7 ALA 9 -1.18141 10 ALA 8 ALA 10 -0.53297 11 ALA 15 ALA 17 -0.52482 12 ALA 17 ALA 19 -1.48639 13 ALA 17 ALA 20 -0.53760 14 ALA 18 ALA 20 -0.85548 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.70726 2 ALA 3 ALA 6 -0.30529 3 ALA 4 ALA 6 -1.16490 4 ALA 4 ALA 7 -0.82092 5 ALA 5 ALA 7 -1.50807 6 ALA 5 ALA 8 -0.63753 7 ALA 6 ALA 8 -1.05656 8 ALA 6 ALA 9 -0.52977 9 ALA 7 ALA 9 -1.18141 10 ALA 8 ALA 10 -0.53297 11 ALA 15 ALA 17 -0.52482 12 ALA 17 ALA 19 -1.48639 13 ALA 17 ALA 20 -0.53760 14 ALA 18 ALA 20 -0.85548 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 14 ALA 18 20 ALA 14 ALA 19 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.9925348154927 VDW energy between peptide-group centers: -21.4110442100595 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.65418 2 ALA 3 ALA 5 -1.24109 3 ALA 3 ALA 6 -0.49600 4 ALA 4 ALA 6 -1.18661 5 ALA 4 ALA 7 -0.63712 6 ALA 5 ALA 7 -1.56927 7 ALA 5 ALA 8 -0.44626 8 ALA 6 ALA 8 -1.00428 9 ALA 6 ALA 9 -0.40867 10 ALA 7 ALA 9 -1.31260 11 ALA 7 ALA 10 -0.44477 12 ALA 8 ALA 10 -0.96684 13 ALA 17 ALA 19 -1.64548 14 ALA 18 ALA 20 -0.54470 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.65418 2 ALA 3 ALA 5 -1.24109 3 ALA 3 ALA 6 -0.49600 4 ALA 4 ALA 6 -1.18661 5 ALA 4 ALA 7 -0.63712 6 ALA 5 ALA 7 -1.56927 7 ALA 5 ALA 8 -0.44626 8 ALA 6 ALA 8 -1.00428 9 ALA 6 ALA 9 -0.40867 10 ALA 7 ALA 9 -1.31260 11 ALA 7 ALA 10 -0.44477 12 ALA 8 ALA 10 -0.96684 13 ALA 17 ALA 19 -1.64548 14 ALA 18 ALA 20 -0.54470 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 7 ALA 11 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 8 D 12 21 ALA 9 ALA 11 22 ALA 9 D 12 23 ALA 14 ALA 16 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 15 ALA 19 28 ALA 16 ALA 18 29 ALA 16 ALA 19 30 ALA 17 ALA 19 31 ALA 17 ALA 20 32 ALA 18 ALA 20 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.1423683884959 VDW energy between peptide-group centers: -22.3551707099180 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.54906 2 ALA 3 ALA 5 -1.36008 3 ALA 3 ALA 6 -0.71620 4 ALA 4 ALA 6 -1.13329 5 ALA 4 ALA 7 -0.63972 6 ALA 5 ALA 7 -1.21681 7 ALA 5 ALA 8 -0.61350 8 ALA 6 ALA 8 -1.35617 9 ALA 6 ALA 9 -0.59157 10 ALA 7 ALA 9 -1.18406 11 ALA 7 ALA 10 -0.52441 12 ALA 8 ALA 10 -0.98142 13 ALA 15 ALA 18 -0.37982 14 ALA 16 ALA 18 -0.82808 15 ALA 16 ALA 19 -0.34315 16 ALA 17 ALA 19 -1.64666 17 ALA 18 ALA 20 -0.66539 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.54906 2 ALA 3 ALA 5 -1.36008 3 ALA 3 ALA 6 -0.71620 4 ALA 4 ALA 6 -1.13329 5 ALA 4 ALA 7 -0.63972 6 ALA 5 ALA 7 -1.21681 7 ALA 5 ALA 8 -0.61350 8 ALA 6 ALA 8 -1.35617 9 ALA 6 ALA 9 -0.59157 10 ALA 7 ALA 9 -1.18406 11 ALA 7 ALA 10 -0.52441 12 ALA 8 ALA 10 -0.98142 13 ALA 15 ALA 18 -0.37982 14 ALA 16 ALA 18 -0.82808 15 ALA 16 ALA 19 -0.34315 16 ALA 17 ALA 19 -1.64666 17 ALA 18 ALA 20 -0.66539 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.9513559901762 VDW energy between peptide-group centers: -24.2094441086685 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.93378 2 ALA 3 ALA 6 -0.55793 3 ALA 4 ALA 6 -1.20806 4 ALA 4 ALA 7 -0.69190 5 ALA 5 ALA 7 -1.27716 6 ALA 5 ALA 8 -0.73940 7 ALA 6 ALA 8 -1.42014 8 ALA 6 ALA 9 -1.06916 9 ALA 7 ALA 9 -1.53117 10 ALA 7 ALA 10 -0.38221 11 ALA 8 ALA 10 -0.72613 12 ALA 14 ALA 18 -0.47875 13 ALA 15 ALA 17 -0.78444 14 ALA 17 ALA 19 -1.28348 15 ALA 18 ALA 20 -0.80534 16 ALA 19 ALA 21 -0.70629 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.93378 2 ALA 3 ALA 6 -0.55793 3 ALA 4 ALA 6 -1.20806 4 ALA 4 ALA 7 -0.69190 5 ALA 5 ALA 7 -1.27716 6 ALA 5 ALA 8 -0.73940 7 ALA 6 ALA 8 -1.42014 8 ALA 6 ALA 9 -1.06916 9 ALA 7 ALA 9 -1.53117 10 ALA 7 ALA 10 -0.38221 11 ALA 8 ALA 10 -0.72613 12 ALA 14 ALA 18 -0.47875 13 ALA 15 ALA 17 -0.78444 14 ALA 17 ALA 19 -1.28348 15 ALA 18 ALA 20 -0.80534 16 ALA 19 ALA 21 -0.70629 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 10 D 12 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.2535270501200 VDW energy between peptide-group centers: -23.5460251135040 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.70750 2 ALA 3 ALA 5 -1.18104 3 ALA 3 ALA 6 -0.50080 4 ALA 4 ALA 6 -1.08206 5 ALA 4 ALA 7 -0.56104 6 ALA 5 ALA 7 -1.41019 7 ALA 5 ALA 8 -0.50461 8 ALA 6 ALA 8 -1.24421 9 ALA 6 ALA 9 -0.52753 10 ALA 7 ALA 9 -1.36423 11 ALA 8 ALA 10 -0.56279 12 ALA 15 ALA 17 -0.55443 13 ALA 15 ALA 18 -0.39221 14 ALA 17 ALA 19 -0.77632 15 ALA 17 ALA 20 -0.41038 16 ALA 18 ALA 20 -1.68130 17 ALA 18 ALA 21 -0.35420 18 ALA 19 ALA 21 -0.71665 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.70750 2 ALA 3 ALA 5 -1.18104 3 ALA 3 ALA 6 -0.50080 4 ALA 4 ALA 6 -1.08206 5 ALA 4 ALA 7 -0.56104 6 ALA 5 ALA 7 -1.41019 7 ALA 5 ALA 8 -0.50461 8 ALA 6 ALA 8 -1.24421 9 ALA 6 ALA 9 -0.52753 10 ALA 7 ALA 9 -1.36423 11 ALA 8 ALA 10 -0.56279 12 ALA 15 ALA 17 -0.55443 13 ALA 15 ALA 18 -0.39221 14 ALA 17 ALA 19 -0.77632 15 ALA 17 ALA 20 -0.41038 16 ALA 18 ALA 20 -1.68130 17 ALA 18 ALA 21 -0.35420 18 ALA 19 ALA 21 -0.71665 Helix 1 2 10 UNRES seq: helix 3 11 Velocities reset to random values, time 5208.68 Momenta zeroed out, time 5208.68 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 21 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 13 ALA 18 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.0797060416579 VDW energy between peptide-group centers: -24.4828384748366 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.67591 2 ALA 3 ALA 5 -1.18971 3 ALA 3 ALA 6 -0.52751 4 ALA 4 ALA 6 -1.21019 5 ALA 4 ALA 7 -0.61516 6 ALA 5 ALA 7 -1.46002 7 ALA 5 ALA 8 -0.80237 8 ALA 6 ALA 8 -1.55722 9 ALA 6 ALA 9 -0.44590 10 ALA 7 ALA 9 -0.97530 11 ALA 8 ALA 10 -0.59563 12 ALA 14 ALA 18 -0.32219 13 ALA 15 ALA 17 -0.60716 14 ALA 17 ALA 19 -0.63744 15 ALA 17 ALA 20 -0.35041 16 ALA 18 ALA 20 -1.39005 17 ALA 19 ALA 21 -0.61533 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.67591 2 ALA 3 ALA 5 -1.18971 3 ALA 3 ALA 6 -0.52751 4 ALA 4 ALA 6 -1.21019 5 ALA 4 ALA 7 -0.61516 6 ALA 5 ALA 7 -1.46002 7 ALA 5 ALA 8 -0.80237 8 ALA 6 ALA 8 -1.55722 9 ALA 6 ALA 9 -0.44590 10 ALA 7 ALA 9 -0.97530 11 ALA 8 ALA 10 -0.59563 12 ALA 14 ALA 18 -0.32219 13 ALA 15 ALA 17 -0.60716 14 ALA 17 ALA 19 -0.63744 15 ALA 17 ALA 20 -0.35041 16 ALA 18 ALA 20 -1.39005 17 ALA 19 ALA 21 -0.61533 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 21 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 5 ALA 18 14 ALA 5 ALA 21 15 ALA 6 ALA 8 16 ALA 6 ALA 9 17 ALA 7 ALA 9 18 ALA 7 ALA 10 19 ALA 8 ALA 10 20 ALA 9 ALA 11 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.1301330147849 VDW energy between peptide-group centers: -28.2152810179189 Electrostatic contacts before pruning: 1 ALA 2 ALA 21 -0.43489 2 ALA 3 ALA 5 -1.13365 3 ALA 3 ALA 6 -0.44054 4 ALA 4 ALA 6 -0.96657 5 ALA 4 ALA 7 -0.52650 6 ALA 5 ALA 7 -1.18028 7 ALA 5 ALA 8 -0.68460 8 ALA 6 ALA 8 -1.17084 9 ALA 6 ALA 9 -0.42504 10 ALA 7 ALA 9 -0.99097 11 ALA 15 ALA 17 -0.58777 12 ALA 17 ALA 19 -0.72822 13 ALA 18 ALA 20 -1.05983 Electrostatic contacts after pruning: 1 ALA 2 ALA 21 -0.43489 2 ALA 3 ALA 5 -1.13365 3 ALA 3 ALA 6 -0.44054 4 ALA 4 ALA 6 -0.96657 5 ALA 4 ALA 7 -0.52650 6 ALA 5 ALA 7 -1.18028 7 ALA 5 ALA 8 -0.68460 8 ALA 6 ALA 8 -1.17084 9 ALA 6 ALA 9 -0.42504 10 ALA 7 ALA 9 -0.99097 11 ALA 15 ALA 17 -0.58777 12 ALA 17 ALA 19 -0.72822 13 ALA 18 ALA 20 -1.05983 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 21 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -20.0720333110470 VDW energy between peptide-group centers: -22.8404716283383 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.73448 2 ALA 2 ALA 5 -0.32725 3 ALA 3 ALA 5 -1.55167 4 ALA 3 ALA 6 -0.80174 5 ALA 4 ALA 6 -1.59450 6 ALA 4 ALA 7 -0.83108 7 ALA 5 ALA 7 -1.76967 8 ALA 5 ALA 8 -0.71654 9 ALA 6 ALA 8 -1.35404 10 ALA 6 ALA 9 -0.69043 11 ALA 7 ALA 9 -1.48923 12 ALA 14 ALA 17 -0.37161 13 ALA 14 ALA 18 -0.60842 14 ALA 15 ALA 17 -0.79262 15 ALA 15 ALA 18 -0.34767 16 ALA 17 ALA 19 -1.29018 17 ALA 17 ALA 20 -0.36240 18 ALA 18 ALA 20 -0.89342 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.73448 2 ALA 2 ALA 5 -0.32725 3 ALA 3 ALA 5 -1.55167 4 ALA 3 ALA 6 -0.80174 5 ALA 4 ALA 6 -1.59450 6 ALA 4 ALA 7 -0.83108 7 ALA 5 ALA 7 -1.76967 8 ALA 5 ALA 8 -0.71654 9 ALA 6 ALA 8 -1.35404 10 ALA 6 ALA 9 -0.69043 11 ALA 7 ALA 9 -1.48923 12 ALA 14 ALA 18 -0.60842 13 ALA 15 ALA 17 -0.79262 14 ALA 17 ALA 19 -1.29018 15 ALA 17 ALA 20 -0.36240 16 ALA 18 ALA 20 -0.89342 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 16 ALA 20 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.4973707165523 VDW energy between peptide-group centers: -24.6265903861866 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.83570 2 ALA 3 ALA 5 -1.24663 3 ALA 3 ALA 6 -0.38316 4 ALA 4 ALA 6 -0.99682 5 ALA 5 ALA 7 -0.92194 6 ALA 5 ALA 8 -0.50485 7 ALA 6 ALA 8 -1.40118 8 ALA 6 ALA 9 -0.59347 9 ALA 7 ALA 9 -1.02781 10 ALA 8 ALA 10 -0.62292 11 ALA 15 ALA 18 -0.34967 12 ALA 16 ALA 18 -0.67761 13 ALA 16 ALA 19 -0.37856 14 ALA 17 ALA 19 -1.53867 15 ALA 17 ALA 20 -0.67270 16 ALA 18 ALA 20 -1.10484 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.83570 2 ALA 3 ALA 5 -1.24663 3 ALA 3 ALA 6 -0.38316 4 ALA 4 ALA 6 -0.99682 5 ALA 5 ALA 7 -0.92194 6 ALA 5 ALA 8 -0.50485 7 ALA 6 ALA 8 -1.40118 8 ALA 6 ALA 9 -0.59347 9 ALA 7 ALA 9 -1.02781 10 ALA 8 ALA 10 -0.62292 11 ALA 15 ALA 18 -0.34967 12 ALA 16 ALA 18 -0.67761 13 ALA 16 ALA 19 -0.37856 14 ALA 17 ALA 19 -1.53867 15 ALA 17 ALA 20 -0.67270 16 ALA 18 ALA 20 -1.10484 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 18 22 ALA 14 ALA 19 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 15 ALA 19 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 16 ALA 20 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.3567602277668 VDW energy between peptide-group centers: -20.5032249154059 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.54036 2 ALA 3 ALA 5 -1.49964 3 ALA 3 ALA 6 -0.51372 4 ALA 4 ALA 6 -0.87346 5 ALA 4 ALA 7 -0.45047 6 ALA 5 ALA 7 -1.69288 7 ALA 5 ALA 8 -1.23452 8 ALA 6 ALA 8 -1.91349 9 ALA 6 ALA 9 -0.69005 10 ALA 7 ALA 9 -1.09340 11 ALA 8 ALA 10 -0.55599 12 ALA 15 ALA 18 -0.33339 13 ALA 16 ALA 18 -0.61225 14 ALA 16 ALA 19 -0.33092 15 ALA 17 ALA 19 -1.47855 16 ALA 17 ALA 20 -0.56872 17 ALA 18 ALA 20 -0.91725 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.54036 2 ALA 3 ALA 5 -1.49964 3 ALA 3 ALA 6 -0.51372 4 ALA 4 ALA 6 -0.87346 5 ALA 4 ALA 7 -0.45047 6 ALA 5 ALA 7 -1.69288 7 ALA 5 ALA 8 -1.23452 8 ALA 6 ALA 8 -1.91349 9 ALA 6 ALA 9 -0.69005 10 ALA 7 ALA 9 -1.09340 11 ALA 8 ALA 10 -0.55599 12 ALA 15 ALA 18 -0.33339 13 ALA 16 ALA 18 -0.61225 14 ALA 16 ALA 19 -0.33092 15 ALA 17 ALA 19 -1.47855 16 ALA 17 ALA 20 -0.56872 17 ALA 18 ALA 20 -0.91725 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 D 12 ALA 14 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.4252221662670 VDW energy between peptide-group centers: -21.2429841202202 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.16382 2 ALA 2 ALA 5 -0.32484 3 ALA 3 ALA 5 -0.98346 4 ALA 3 ALA 6 -0.55316 5 ALA 4 ALA 6 -1.79830 6 ALA 4 ALA 7 -0.97617 7 ALA 5 ALA 7 -1.38561 8 ALA 5 ALA 8 -0.56413 9 ALA 6 ALA 8 -1.28525 10 ALA 6 ALA 9 -0.44351 11 ALA 7 ALA 9 -1.04077 12 ALA 16 ALA 18 -0.59053 13 ALA 17 ALA 19 -1.21380 14 ALA 17 ALA 20 -0.31225 15 ALA 18 ALA 20 -0.63970 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.16382 2 ALA 2 ALA 5 -0.32484 3 ALA 3 ALA 5 -0.98346 4 ALA 3 ALA 6 -0.55316 5 ALA 4 ALA 6 -1.79830 6 ALA 4 ALA 7 -0.97617 7 ALA 5 ALA 7 -1.38561 8 ALA 5 ALA 8 -0.56413 9 ALA 6 ALA 8 -1.28525 10 ALA 6 ALA 9 -0.44351 11 ALA 7 ALA 9 -1.04077 12 ALA 16 ALA 18 -0.59053 13 ALA 17 ALA 19 -1.21380 14 ALA 17 ALA 20 -0.31225 15 ALA 18 ALA 20 -0.63970 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.4701739803631 VDW energy between peptide-group centers: -19.9642469564190 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.17919 2 ALA 3 ALA 5 -0.99873 3 ALA 3 ALA 6 -0.37723 4 ALA 4 ALA 6 -1.24869 5 ALA 4 ALA 7 -0.77475 6 ALA 5 ALA 7 -1.45332 7 ALA 5 ALA 8 -0.51999 8 ALA 6 ALA 8 -1.13294 9 ALA 6 ALA 9 -0.55010 10 ALA 7 ALA 9 -1.70793 11 ALA 7 ALA 10 -0.40552 12 ALA 8 ALA 10 -0.81050 13 ALA 16 ALA 18 -0.60179 14 ALA 17 ALA 19 -1.01093 15 ALA 17 ALA 20 -0.39189 16 ALA 18 ALA 20 -1.45647 17 ALA 19 ALA 21 -0.63782 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.17919 2 ALA 3 ALA 5 -0.99873 3 ALA 3 ALA 6 -0.37723 4 ALA 4 ALA 6 -1.24869 5 ALA 4 ALA 7 -0.77475 6 ALA 5 ALA 7 -1.45332 7 ALA 5 ALA 8 -0.51999 8 ALA 6 ALA 8 -1.13294 9 ALA 6 ALA 9 -0.55010 10 ALA 7 ALA 9 -1.70793 11 ALA 7 ALA 10 -0.40552 12 ALA 8 ALA 10 -0.81050 13 ALA 16 ALA 18 -0.60179 14 ALA 17 ALA 19 -1.01093 15 ALA 17 ALA 20 -0.39189 16 ALA 18 ALA 20 -1.45647 17 ALA 19 ALA 21 -0.63782 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 ALA 13 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 10 D 12 22 ALA 11 ALA 13 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 14 ALA 18 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 16 ALA 18 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.7903825651165 VDW energy between peptide-group centers: -21.1899544991851 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.89960 2 ALA 2 ALA 5 -0.35020 3 ALA 3 ALA 5 -1.57890 4 ALA 3 ALA 6 -0.37435 5 ALA 4 ALA 6 -0.89667 6 ALA 4 ALA 7 -0.52432 7 ALA 5 ALA 7 -1.73375 8 ALA 5 ALA 8 -0.70833 9 ALA 6 ALA 8 -1.18350 10 ALA 6 ALA 9 -0.51671 11 ALA 7 ALA 9 -1.40661 12 ALA 7 ALA 10 -0.60622 13 ALA 8 ALA 10 -1.01417 14 ALA 17 ALA 19 -0.75383 15 ALA 17 ALA 20 -0.35576 16 ALA 18 ALA 20 -1.56027 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.89960 2 ALA 2 ALA 5 -0.35020 3 ALA 3 ALA 5 -1.57890 4 ALA 3 ALA 6 -0.37435 5 ALA 4 ALA 6 -0.89667 6 ALA 4 ALA 7 -0.52432 7 ALA 5 ALA 7 -1.73375 8 ALA 5 ALA 8 -0.70833 9 ALA 6 ALA 8 -1.18350 10 ALA 6 ALA 9 -0.51671 11 ALA 7 ALA 9 -1.40661 12 ALA 7 ALA 10 -0.60622 13 ALA 8 ALA 10 -1.01417 14 ALA 17 ALA 19 -0.75383 15 ALA 17 ALA 20 -0.35576 16 ALA 18 ALA 20 -1.56027 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 ALA 13 20 ALA 9 ALA 11 21 ALA 9 D 12 22 ALA 10 D 12 23 ALA 11 ALA 13 24 ALA 13 ALA 15 25 ALA 14 ALA 16 26 ALA 14 ALA 17 27 ALA 14 ALA 18 28 ALA 15 ALA 17 29 ALA 15 ALA 18 30 ALA 16 ALA 18 31 ALA 17 ALA 19 32 ALA 17 ALA 20 33 ALA 18 ALA 20 34 ALA 18 ALA 21 35 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.8695420908244 VDW energy between peptide-group centers: -24.0424079443364 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.75729 2 ALA 2 ALA 5 -0.37916 3 ALA 3 ALA 5 -1.65618 4 ALA 3 ALA 6 -0.84374 5 ALA 4 ALA 6 -1.31593 6 ALA 4 ALA 7 -0.51948 7 ALA 5 ALA 7 -1.27127 8 ALA 5 ALA 8 -0.73459 9 ALA 6 ALA 8 -1.39162 10 ALA 6 ALA 9 -0.54826 11 ALA 7 ALA 9 -1.13945 12 ALA 7 ALA 10 -0.33609 13 ALA 8 ALA 10 -1.12378 14 ALA 14 ALA 17 -0.32793 15 ALA 15 ALA 17 -0.81157 16 ALA 17 ALA 19 -0.62516 17 ALA 18 ALA 20 -1.09149 18 ALA 18 ALA 21 -0.32742 19 ALA 19 ALA 21 -0.99030 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.75729 2 ALA 2 ALA 5 -0.37916 3 ALA 3 ALA 5 -1.65618 4 ALA 3 ALA 6 -0.84374 5 ALA 4 ALA 6 -1.31593 6 ALA 4 ALA 7 -0.51948 7 ALA 5 ALA 7 -1.27127 8 ALA 5 ALA 8 -0.73459 9 ALA 6 ALA 8 -1.39162 10 ALA 6 ALA 9 -0.54826 11 ALA 7 ALA 9 -1.13945 12 ALA 7 ALA 10 -0.33609 13 ALA 8 ALA 10 -1.12378 14 ALA 14 ALA 17 -0.32793 15 ALA 15 ALA 17 -0.81157 16 ALA 17 ALA 19 -0.62516 17 ALA 18 ALA 20 -1.09149 18 ALA 18 ALA 21 -0.32742 19 ALA 19 ALA 21 -0.99030 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 13 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 10 D 12 21 ALA 11 ALA 13 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -19.3394496549977 VDW energy between peptide-group centers: -21.7218840598474 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.62752 2 ALA 3 ALA 5 -1.50279 3 ALA 3 ALA 6 -0.76096 4 ALA 4 ALA 6 -1.16526 5 ALA 4 ALA 7 -0.72568 6 ALA 5 ALA 7 -1.60705 7 ALA 5 ALA 8 -0.73524 8 ALA 6 ALA 8 -1.39243 9 ALA 6 ALA 9 -0.77497 10 ALA 7 ALA 9 -1.77109 11 ALA 8 ALA 10 -0.51575 12 ALA 17 ALA 19 -1.06277 13 ALA 17 ALA 20 -0.70928 14 ALA 18 ALA 20 -1.52461 15 ALA 19 ALA 21 -0.56772 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.62752 2 ALA 3 ALA 5 -1.50279 3 ALA 3 ALA 6 -0.76096 4 ALA 4 ALA 6 -1.16526 5 ALA 4 ALA 7 -0.72568 6 ALA 5 ALA 7 -1.60705 7 ALA 5 ALA 8 -0.73524 8 ALA 6 ALA 8 -1.39243 9 ALA 6 ALA 9 -0.77497 10 ALA 7 ALA 9 -1.77109 11 ALA 8 ALA 10 -0.51575 12 ALA 17 ALA 19 -1.06277 13 ALA 17 ALA 20 -0.70928 14 ALA 18 ALA 20 -1.52461 15 ALA 19 ALA 21 -0.56772 Helix 1 2 9 UNRES seq: helix 3 10 Velocities reset to random values, time 5296.00 Momenta zeroed out, time 5296.00 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 14 ALA 16 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.4342174063488 VDW energy between peptide-group centers: -25.1456083358520 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.25713 2 ALA 3 ALA 6 -0.48921 3 ALA 4 ALA 6 -1.13659 4 ALA 4 ALA 7 -0.43969 5 ALA 5 ALA 7 -1.18368 6 ALA 5 ALA 8 -0.58927 7 ALA 6 ALA 8 -1.16309 8 ALA 6 ALA 9 -0.48431 9 ALA 7 ALA 9 -1.01169 10 ALA 8 ALA 10 -0.76607 11 ALA 14 ALA 18 -0.34815 12 ALA 15 ALA 17 -0.70007 13 ALA 15 ALA 18 -0.53586 14 ALA 16 ALA 18 -0.57160 15 ALA 17 ALA 19 -1.13075 16 ALA 17 ALA 20 -0.37280 17 ALA 18 ALA 20 -1.20262 18 ALA 19 ALA 21 -0.67341 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.25713 2 ALA 3 ALA 6 -0.48921 3 ALA 4 ALA 6 -1.13659 4 ALA 4 ALA 7 -0.43969 5 ALA 5 ALA 7 -1.18368 6 ALA 5 ALA 8 -0.58927 7 ALA 6 ALA 8 -1.16309 8 ALA 6 ALA 9 -0.48431 9 ALA 7 ALA 9 -1.01169 10 ALA 8 ALA 10 -0.76607 11 ALA 14 ALA 18 -0.34815 12 ALA 15 ALA 17 -0.70007 13 ALA 15 ALA 18 -0.53586 14 ALA 16 ALA 18 -0.57160 15 ALA 17 ALA 19 -1.13075 16 ALA 17 ALA 20 -0.37280 17 ALA 18 ALA 20 -1.20262 18 ALA 19 ALA 21 -0.67341 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 ALA 13 19 ALA 8 ALA 18 20 ALA 9 ALA 11 21 ALA 9 D 12 22 ALA 9 ALA 13 23 ALA 10 D 12 24 ALA 11 ALA 13 25 ALA 14 ALA 16 26 ALA 14 ALA 18 27 ALA 15 ALA 17 28 ALA 15 ALA 18 29 ALA 16 ALA 18 30 ALA 16 ALA 19 31 ALA 17 ALA 19 32 ALA 17 ALA 20 33 ALA 18 ALA 20 34 ALA 18 ALA 21 35 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.9032773641374 VDW energy between peptide-group centers: -25.4831390717685 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.57768 2 ALA 3 ALA 5 -1.38059 3 ALA 3 ALA 6 -0.53452 4 ALA 4 ALA 6 -1.01118 5 ALA 4 ALA 7 -0.58018 6 ALA 5 ALA 7 -1.33024 7 ALA 5 ALA 8 -0.69032 8 ALA 6 ALA 8 -1.13909 9 ALA 6 ALA 9 -0.55982 10 ALA 7 ALA 9 -1.43629 11 ALA 8 ALA 10 -0.63443 12 ALA 16 ALA 18 -0.70020 13 ALA 17 ALA 19 -0.84994 14 ALA 17 ALA 20 -0.46774 15 ALA 18 ALA 20 -1.83538 16 ALA 19 ALA 21 -0.62894 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.57768 2 ALA 3 ALA 5 -1.38059 3 ALA 3 ALA 6 -0.53452 4 ALA 4 ALA 6 -1.01118 5 ALA 4 ALA 7 -0.58018 6 ALA 5 ALA 7 -1.33024 7 ALA 5 ALA 8 -0.69032 8 ALA 6 ALA 8 -1.13909 9 ALA 6 ALA 9 -0.55982 10 ALA 7 ALA 9 -1.43629 11 ALA 8 ALA 10 -0.63443 12 ALA 16 ALA 18 -0.70020 13 ALA 17 ALA 19 -0.84994 14 ALA 17 ALA 20 -0.46774 15 ALA 18 ALA 20 -1.83538 16 ALA 19 ALA 21 -0.62894 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 8 ALA 13 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 10 D 12 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.7499697410726 VDW energy between peptide-group centers: -22.6313255132896 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.87563 2 ALA 3 ALA 5 -0.97538 3 ALA 3 ALA 6 -0.42883 4 ALA 4 ALA 6 -1.69418 5 ALA 4 ALA 7 -0.45257 6 ALA 5 ALA 7 -1.05281 7 ALA 5 ALA 8 -0.42744 8 ALA 6 ALA 8 -1.42278 9 ALA 6 ALA 9 -0.36738 10 ALA 7 ALA 9 -0.83324 11 ALA 8 ALA 10 -0.94113 12 ALA 14 ALA 18 -0.37754 13 ALA 15 ALA 17 -1.23385 14 ALA 17 ALA 19 -0.90101 15 ALA 18 ALA 20 -1.20807 16 ALA 19 ALA 21 -0.52840 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.87563 2 ALA 3 ALA 5 -0.97538 3 ALA 3 ALA 6 -0.42883 4 ALA 4 ALA 6 -1.69418 5 ALA 4 ALA 7 -0.45257 6 ALA 5 ALA 7 -1.05281 7 ALA 5 ALA 8 -0.42744 8 ALA 6 ALA 8 -1.42278 9 ALA 6 ALA 9 -0.36738 10 ALA 7 ALA 9 -0.83324 11 ALA 8 ALA 10 -0.94113 12 ALA 14 ALA 18 -0.37754 13 ALA 15 ALA 17 -1.23385 14 ALA 17 ALA 19 -0.90101 15 ALA 18 ALA 20 -1.20807 16 ALA 19 ALA 21 -0.52840 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 11 ALA 13 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.0435655440287 VDW energy between peptide-group centers: -21.9312081499641 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.54207 2 ALA 3 ALA 5 -1.44263 3 ALA 3 ALA 6 -0.33405 4 ALA 4 ALA 6 -0.89381 5 ALA 4 ALA 7 -0.37795 6 ALA 5 ALA 7 -1.76282 7 ALA 5 ALA 8 -0.46357 8 ALA 6 ALA 8 -0.82810 9 ALA 7 ALA 9 -0.75290 10 ALA 8 ALA 10 -0.97916 11 ALA 15 ALA 18 -0.33205 12 ALA 16 ALA 18 -0.53769 13 ALA 17 ALA 19 -0.80603 14 ALA 18 ALA 20 -0.74199 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.54207 2 ALA 3 ALA 5 -1.44263 3 ALA 3 ALA 6 -0.33405 4 ALA 4 ALA 6 -0.89381 5 ALA 4 ALA 7 -0.37795 6 ALA 5 ALA 7 -1.76282 7 ALA 5 ALA 8 -0.46357 8 ALA 6 ALA 8 -0.82810 9 ALA 7 ALA 9 -0.75290 10 ALA 8 ALA 10 -0.97916 11 ALA 15 ALA 18 -0.33205 12 ALA 16 ALA 18 -0.53769 13 ALA 17 ALA 19 -0.80603 14 ALA 18 ALA 20 -0.74199 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.6378743882071 VDW energy between peptide-group centers: -23.7909883621208 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.76173 2 ALA 2 ALA 5 -0.31270 3 ALA 3 ALA 5 -1.46731 4 ALA 3 ALA 6 -0.52958 5 ALA 4 ALA 6 -1.14460 6 ALA 4 ALA 7 -0.65708 7 ALA 5 ALA 7 -1.38486 8 ALA 5 ALA 8 -0.55448 9 ALA 6 ALA 8 -0.88120 10 ALA 6 ALA 9 -0.34209 11 ALA 7 ALA 9 -1.08850 12 ALA 8 ALA 10 -0.71752 13 ALA 14 ALA 18 -0.33413 14 ALA 15 ALA 17 -0.53797 15 ALA 15 ALA 18 -0.33032 16 ALA 17 ALA 19 -1.66932 17 ALA 18 ALA 20 -0.59881 18 ALA 19 ALA 21 -0.63731 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.76173 2 ALA 2 ALA 5 -0.31270 3 ALA 3 ALA 5 -1.46731 4 ALA 3 ALA 6 -0.52958 5 ALA 4 ALA 6 -1.14460 6 ALA 4 ALA 7 -0.65708 7 ALA 5 ALA 7 -1.38486 8 ALA 5 ALA 8 -0.55448 9 ALA 6 ALA 8 -0.88120 10 ALA 6 ALA 9 -0.34209 11 ALA 7 ALA 9 -1.08850 12 ALA 8 ALA 10 -0.71752 13 ALA 14 ALA 18 -0.33413 14 ALA 15 ALA 17 -0.53797 15 ALA 17 ALA 19 -1.66932 16 ALA 18 ALA 20 -0.59881 17 ALA 19 ALA 21 -0.63731 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.6189039662487 VDW energy between peptide-group centers: -23.8415416608364 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.17450 2 ALA 2 ALA 5 -0.37843 3 ALA 3 ALA 5 -0.98686 4 ALA 3 ALA 6 -0.65189 5 ALA 4 ALA 6 -1.54070 6 ALA 4 ALA 7 -0.67944 7 ALA 5 ALA 7 -1.00272 8 ALA 5 ALA 8 -0.55310 9 ALA 6 ALA 8 -1.44379 10 ALA 6 ALA 9 -0.85497 11 ALA 7 ALA 9 -1.45480 12 ALA 7 ALA 10 -0.30372 13 ALA 8 ALA 10 -0.80472 14 ALA 15 ALA 18 -0.36243 15 ALA 16 ALA 18 -0.53496 16 ALA 17 ALA 19 -1.47995 17 ALA 17 ALA 20 -0.38863 18 ALA 18 ALA 20 -0.74205 19 ALA 19 ALA 21 -0.74610 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.17450 2 ALA 2 ALA 5 -0.37843 3 ALA 3 ALA 5 -0.98686 4 ALA 3 ALA 6 -0.65189 5 ALA 4 ALA 6 -1.54070 6 ALA 4 ALA 7 -0.67944 7 ALA 5 ALA 7 -1.00272 8 ALA 5 ALA 8 -0.55310 9 ALA 6 ALA 8 -1.44379 10 ALA 6 ALA 9 -0.85497 11 ALA 7 ALA 9 -1.45480 12 ALA 7 ALA 10 -0.30372 13 ALA 8 ALA 10 -0.80472 14 ALA 15 ALA 18 -0.36243 15 ALA 16 ALA 18 -0.53496 16 ALA 17 ALA 19 -1.47995 17 ALA 17 ALA 20 -0.38863 18 ALA 18 ALA 20 -0.74205 19 ALA 19 ALA 21 -0.74610 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 D 12 ALA 14 17 ALA 14 ALA 16 18 ALA 14 ALA 18 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 15 ALA 19 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 16 ALA 20 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 17 ALA 21 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.0001474513717 VDW energy between peptide-group centers: -21.9499344552598 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.50834 2 ALA 3 ALA 5 -1.49472 3 ALA 3 ALA 6 -0.35752 4 ALA 4 ALA 6 -0.68401 5 ALA 5 ALA 7 -1.42095 6 ALA 5 ALA 8 -0.36996 7 ALA 6 ALA 8 -0.89548 8 ALA 6 ALA 9 -0.54265 9 ALA 7 ALA 9 -1.54246 10 ALA 15 ALA 18 -0.32067 11 ALA 16 ALA 18 -0.62834 12 ALA 16 ALA 19 -0.37529 13 ALA 17 ALA 19 -1.78418 14 ALA 17 ALA 20 -0.83143 15 ALA 18 ALA 20 -0.92586 16 ALA 18 ALA 21 -0.32902 17 ALA 19 ALA 21 -1.02943 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.50834 2 ALA 3 ALA 5 -1.49472 3 ALA 3 ALA 6 -0.35752 4 ALA 4 ALA 6 -0.68401 5 ALA 5 ALA 7 -1.42095 6 ALA 5 ALA 8 -0.36996 7 ALA 6 ALA 8 -0.89548 8 ALA 6 ALA 9 -0.54265 9 ALA 7 ALA 9 -1.54246 10 ALA 15 ALA 18 -0.32067 11 ALA 16 ALA 18 -0.62834 12 ALA 16 ALA 19 -0.37529 13 ALA 17 ALA 19 -1.78418 14 ALA 17 ALA 20 -0.83143 15 ALA 18 ALA 20 -0.92586 16 ALA 18 ALA 21 -0.32902 17 ALA 19 ALA 21 -1.02943 Helix 1 16 22 UNRES seq: helix 17 23 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 11 ALA 13 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.5500352596924 VDW energy between peptide-group centers: -20.8914195623846 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.96173 2 ALA 2 ALA 5 -0.34814 3 ALA 3 ALA 5 -1.44902 4 ALA 3 ALA 6 -0.42271 5 ALA 4 ALA 6 -0.96090 6 ALA 5 ALA 7 -0.80407 7 ALA 5 ALA 8 -0.53403 8 ALA 6 ALA 8 -2.12268 9 ALA 6 ALA 9 -0.61400 10 ALA 7 ALA 9 -0.89455 11 ALA 8 ALA 10 -0.54491 12 ALA 15 ALA 18 -0.43045 13 ALA 16 ALA 18 -0.68835 14 ALA 17 ALA 19 -0.97928 15 ALA 18 ALA 20 -0.77962 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.96173 2 ALA 2 ALA 5 -0.34814 3 ALA 3 ALA 5 -1.44902 4 ALA 3 ALA 6 -0.42271 5 ALA 4 ALA 6 -0.96090 6 ALA 5 ALA 7 -0.80407 7 ALA 5 ALA 8 -0.53403 8 ALA 6 ALA 8 -2.12268 9 ALA 6 ALA 9 -0.61400 10 ALA 7 ALA 9 -0.89455 11 ALA 8 ALA 10 -0.54491 12 ALA 15 ALA 18 -0.43045 13 ALA 16 ALA 18 -0.68835 14 ALA 17 ALA 19 -0.97928 15 ALA 18 ALA 20 -0.77962 Helix 1 1 7 UNRES seq: helix 2 8 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 10 ALA 13 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.4558482385395 VDW energy between peptide-group centers: -22.5333683576340 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.69639 2 ALA 3 ALA 5 -1.12060 3 ALA 3 ALA 6 -0.37986 4 ALA 4 ALA 6 -1.20066 5 ALA 4 ALA 7 -0.39472 6 ALA 5 ALA 7 -1.37403 7 ALA 5 ALA 8 -0.72238 8 ALA 6 ALA 8 -1.42188 9 ALA 6 ALA 9 -0.46198 10 ALA 7 ALA 9 -0.87757 11 ALA 15 ALA 17 -0.64137 12 ALA 15 ALA 18 -0.37556 13 ALA 17 ALA 19 -1.24987 14 ALA 18 ALA 20 -0.97449 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.69639 2 ALA 3 ALA 5 -1.12060 3 ALA 3 ALA 6 -0.37986 4 ALA 4 ALA 6 -1.20066 5 ALA 4 ALA 7 -0.39472 6 ALA 5 ALA 7 -1.37403 7 ALA 5 ALA 8 -0.72238 8 ALA 6 ALA 8 -1.42188 9 ALA 6 ALA 9 -0.46198 10 ALA 7 ALA 9 -0.87757 11 ALA 15 ALA 17 -0.64137 12 ALA 15 ALA 18 -0.37556 13 ALA 17 ALA 19 -1.24987 14 ALA 18 ALA 20 -0.97449 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.1077180340587 VDW energy between peptide-group centers: -22.6156993306981 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.82698 2 ALA 2 ALA 5 -0.32211 3 ALA 3 ALA 5 -1.29190 4 ALA 3 ALA 6 -0.55152 5 ALA 4 ALA 6 -1.14115 6 ALA 4 ALA 7 -0.74789 7 ALA 5 ALA 7 -1.52160 8 ALA 5 ALA 8 -0.73769 9 ALA 6 ALA 8 -1.13966 10 ALA 6 ALA 9 -0.37302 11 ALA 7 ALA 9 -1.13719 12 ALA 15 ALA 17 -0.62311 13 ALA 17 ALA 19 -1.07362 14 ALA 18 ALA 20 -0.58372 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.82698 2 ALA 2 ALA 5 -0.32211 3 ALA 3 ALA 5 -1.29190 4 ALA 3 ALA 6 -0.55152 5 ALA 4 ALA 6 -1.14115 6 ALA 4 ALA 7 -0.74789 7 ALA 5 ALA 7 -1.52160 8 ALA 5 ALA 8 -0.73769 9 ALA 6 ALA 8 -1.13966 10 ALA 6 ALA 9 -0.37302 11 ALA 7 ALA 9 -1.13719 12 ALA 15 ALA 17 -0.62311 13 ALA 17 ALA 19 -1.07362 14 ALA 18 ALA 20 -0.58372 Helix 1 1 9 UNRES seq: helix 2 10 Velocities reset to random values, time 5391.14 Momenta zeroed out, time 5391.14 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 13 ALA 15 15 ALA 13 ALA 18 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 14 ALA 18 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 15 ALA 19 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.3474658414829 VDW energy between peptide-group centers: -22.9732676793083 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.95697 2 ALA 2 ALA 5 -0.45258 3 ALA 3 ALA 5 -1.61923 4 ALA 3 ALA 6 -0.60006 5 ALA 4 ALA 6 -1.08532 6 ALA 4 ALA 7 -0.38204 7 ALA 5 ALA 7 -0.90940 8 ALA 6 ALA 8 -0.77827 9 ALA 7 ALA 9 -0.76277 10 ALA 14 ALA 18 -0.35713 11 ALA 15 ALA 17 -0.52803 12 ALA 15 ALA 18 -0.48846 13 ALA 16 ALA 18 -0.56600 14 ALA 17 ALA 19 -1.38964 15 ALA 17 ALA 20 -0.65811 16 ALA 18 ALA 20 -1.59463 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.95697 2 ALA 2 ALA 5 -0.45258 3 ALA 3 ALA 5 -1.61923 4 ALA 3 ALA 6 -0.60006 5 ALA 4 ALA 6 -1.08532 6 ALA 4 ALA 7 -0.38204 7 ALA 5 ALA 7 -0.90940 8 ALA 6 ALA 8 -0.77827 9 ALA 7 ALA 9 -0.76277 10 ALA 14 ALA 18 -0.35713 11 ALA 15 ALA 17 -0.52803 12 ALA 15 ALA 18 -0.48846 13 ALA 16 ALA 18 -0.56600 14 ALA 17 ALA 19 -1.38964 15 ALA 17 ALA 20 -0.65811 16 ALA 18 ALA 20 -1.59463 Helix 1 1 8 UNRES seq: helix 2 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 8 ALA 13 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 13 ALA 18 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 14 ALA 19 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.3971450657478 VDW energy between peptide-group centers: -25.8704189116855 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.88130 2 ALA 2 ALA 5 -0.31607 3 ALA 3 ALA 5 -1.20902 4 ALA 3 ALA 6 -0.48217 5 ALA 4 ALA 6 -1.01240 6 ALA 4 ALA 7 -0.48042 7 ALA 5 ALA 7 -1.27062 8 ALA 5 ALA 8 -0.50382 9 ALA 6 ALA 8 -1.13959 10 ALA 7 ALA 9 -0.82037 11 ALA 14 ALA 17 -0.37296 12 ALA 14 ALA 18 -0.66770 13 ALA 15 ALA 17 -0.85366 14 ALA 15 ALA 18 -0.30168 15 ALA 17 ALA 19 -1.76950 16 ALA 17 ALA 20 -0.65870 17 ALA 18 ALA 20 -0.86208 18 ALA 19 ALA 21 -0.70933 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.88130 2 ALA 2 ALA 5 -0.31607 3 ALA 3 ALA 5 -1.20902 4 ALA 3 ALA 6 -0.48217 5 ALA 4 ALA 6 -1.01240 6 ALA 4 ALA 7 -0.48042 7 ALA 5 ALA 7 -1.27062 8 ALA 5 ALA 8 -0.50382 9 ALA 6 ALA 8 -1.13959 10 ALA 7 ALA 9 -0.82037 11 ALA 14 ALA 18 -0.66770 12 ALA 15 ALA 17 -0.85366 13 ALA 17 ALA 19 -1.76950 14 ALA 17 ALA 20 -0.65870 15 ALA 18 ALA 20 -0.86208 16 ALA 19 ALA 21 -0.70933 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 13 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 11 ALA 13 21 ALA 13 ALA 15 22 ALA 13 ALA 18 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 14 ALA 18 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 15 ALA 19 29 ALA 16 ALA 18 30 ALA 16 ALA 19 31 ALA 17 ALA 19 32 ALA 17 ALA 20 33 ALA 18 ALA 20 34 ALA 18 ALA 21 35 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.2533634445456 VDW energy between peptide-group centers: -26.2220704877429 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.62533 2 ALA 3 ALA 5 -1.12177 3 ALA 3 ALA 6 -0.38136 4 ALA 4 ALA 6 -1.08925 5 ALA 4 ALA 7 -0.46166 6 ALA 5 ALA 7 -1.14591 7 ALA 5 ALA 8 -0.76192 8 ALA 6 ALA 8 -1.41636 9 ALA 6 ALA 9 -0.61128 10 ALA 7 ALA 9 -1.13535 11 ALA 8 ALA 10 -0.61490 12 ALA 14 ALA 18 -0.34510 13 ALA 15 ALA 17 -0.74207 14 ALA 15 ALA 18 -0.65995 15 ALA 16 ALA 18 -0.62498 16 ALA 17 ALA 19 -1.42395 17 ALA 17 ALA 20 -0.41768 18 ALA 18 ALA 20 -0.84070 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.62533 2 ALA 3 ALA 5 -1.12177 3 ALA 3 ALA 6 -0.38136 4 ALA 4 ALA 6 -1.08925 5 ALA 4 ALA 7 -0.46166 6 ALA 5 ALA 7 -1.14591 7 ALA 5 ALA 8 -0.76192 8 ALA 6 ALA 8 -1.41636 9 ALA 6 ALA 9 -0.61128 10 ALA 7 ALA 9 -1.13535 11 ALA 8 ALA 10 -0.61490 12 ALA 14 ALA 18 -0.34510 13 ALA 15 ALA 17 -0.74207 14 ALA 15 ALA 18 -0.65995 15 ALA 16 ALA 18 -0.62498 16 ALA 17 ALA 19 -1.42395 17 ALA 17 ALA 20 -0.41768 18 ALA 18 ALA 20 -0.84070 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 ALA 13 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 10 D 12 21 ALA 11 ALA 13 22 ALA 14 ALA 16 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.1500332708552 VDW energy between peptide-group centers: -23.8667757827689 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.92831 2 ALA 2 ALA 5 -0.35414 3 ALA 3 ALA 5 -1.78085 4 ALA 3 ALA 6 -0.52958 5 ALA 4 ALA 6 -0.99467 6 ALA 4 ALA 7 -0.45319 7 ALA 5 ALA 7 -1.25563 8 ALA 5 ALA 8 -0.51471 9 ALA 6 ALA 8 -0.90332 10 ALA 6 ALA 9 -0.49970 11 ALA 7 ALA 9 -1.25916 12 ALA 8 ALA 10 -0.55479 13 ALA 15 ALA 18 -0.33584 14 ALA 17 ALA 19 -0.90368 15 ALA 17 ALA 20 -0.39844 16 ALA 18 ALA 20 -0.95881 17 ALA 18 ALA 21 -0.36150 18 ALA 19 ALA 21 -1.19817 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.92831 2 ALA 2 ALA 5 -0.35414 3 ALA 3 ALA 5 -1.78085 4 ALA 3 ALA 6 -0.52958 5 ALA 4 ALA 6 -0.99467 6 ALA 4 ALA 7 -0.45319 7 ALA 5 ALA 7 -1.25563 8 ALA 5 ALA 8 -0.51471 9 ALA 6 ALA 8 -0.90332 10 ALA 6 ALA 9 -0.49970 11 ALA 7 ALA 9 -1.25916 12 ALA 8 ALA 10 -0.55479 13 ALA 15 ALA 18 -0.33584 14 ALA 17 ALA 19 -0.90368 15 ALA 17 ALA 20 -0.39844 16 ALA 18 ALA 20 -0.95881 17 ALA 18 ALA 21 -0.36150 18 ALA 19 ALA 21 -1.19817 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.0704320840592 VDW energy between peptide-group centers: -20.7573387775783 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.80012 2 ALA 2 ALA 5 -0.35742 3 ALA 3 ALA 5 -1.68222 4 ALA 3 ALA 6 -0.73289 5 ALA 4 ALA 6 -1.19038 6 ALA 4 ALA 7 -0.61602 7 ALA 5 ALA 7 -1.75896 8 ALA 5 ALA 8 -0.57077 9 ALA 6 ALA 8 -1.31622 10 ALA 6 ALA 9 -0.53147 11 ALA 7 ALA 9 -1.15479 12 ALA 15 ALA 18 -0.37023 13 ALA 16 ALA 18 -0.69345 14 ALA 17 ALA 19 -1.19018 15 ALA 17 ALA 20 -0.63748 16 ALA 18 ALA 20 -1.28809 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.80012 2 ALA 2 ALA 5 -0.35742 3 ALA 3 ALA 5 -1.68222 4 ALA 3 ALA 6 -0.73289 5 ALA 4 ALA 6 -1.19038 6 ALA 4 ALA 7 -0.61602 7 ALA 5 ALA 7 -1.75896 8 ALA 5 ALA 8 -0.57077 9 ALA 6 ALA 8 -1.31622 10 ALA 6 ALA 9 -0.53147 11 ALA 7 ALA 9 -1.15479 12 ALA 15 ALA 18 -0.37023 13 ALA 16 ALA 18 -0.69345 14 ALA 17 ALA 19 -1.19018 15 ALA 17 ALA 20 -0.63748 16 ALA 18 ALA 20 -1.28809 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 14 ALA 18 21 ALA 14 ALA 19 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.3942827688431 VDW energy between peptide-group centers: -25.2883375552006 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.82827 2 ALA 2 ALA 5 -0.40782 3 ALA 3 ALA 5 -1.33134 4 ALA 3 ALA 6 -0.77690 5 ALA 4 ALA 6 -1.40957 6 ALA 4 ALA 7 -0.48719 7 ALA 5 ALA 7 -0.89588 8 ALA 5 ALA 8 -0.34522 9 ALA 6 ALA 8 -1.00332 10 ALA 6 ALA 9 -0.49107 11 ALA 7 ALA 9 -1.31698 12 ALA 7 ALA 10 -0.42156 13 ALA 8 ALA 10 -1.05345 14 ALA 15 ALA 18 -0.33502 15 ALA 16 ALA 18 -0.66269 16 ALA 17 ALA 19 -1.01888 17 ALA 18 ALA 20 -0.70778 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.82827 2 ALA 2 ALA 5 -0.40782 3 ALA 3 ALA 5 -1.33134 4 ALA 3 ALA 6 -0.77690 5 ALA 4 ALA 6 -1.40957 6 ALA 4 ALA 7 -0.48719 7 ALA 5 ALA 7 -0.89588 8 ALA 5 ALA 8 -0.34522 9 ALA 6 ALA 8 -1.00332 10 ALA 6 ALA 9 -0.49107 11 ALA 7 ALA 9 -1.31698 12 ALA 7 ALA 10 -0.42156 13 ALA 8 ALA 10 -1.05345 14 ALA 15 ALA 18 -0.33502 15 ALA 16 ALA 18 -0.66269 16 ALA 17 ALA 19 -1.01888 17 ALA 18 ALA 20 -0.70778 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 11 ALA 13 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 18 24 ALA 14 ALA 19 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 15 ALA 19 28 ALA 16 ALA 18 29 ALA 16 ALA 19 30 ALA 17 ALA 19 31 ALA 17 ALA 20 32 ALA 18 ALA 20 33 ALA 18 ALA 21 34 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.8371941850899 VDW energy between peptide-group centers: -24.2661896696111 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.53097 2 ALA 3 ALA 5 -1.42261 3 ALA 3 ALA 6 -0.63888 4 ALA 4 ALA 6 -1.21711 5 ALA 4 ALA 7 -0.67559 6 ALA 5 ALA 7 -1.49449 7 ALA 5 ALA 8 -0.76652 8 ALA 6 ALA 8 -1.21399 9 ALA 6 ALA 9 -0.68065 10 ALA 7 ALA 9 -1.51339 11 ALA 7 ALA 10 -0.49265 12 ALA 8 ALA 10 -1.08594 13 ALA 15 ALA 18 -0.34753 14 ALA 17 ALA 19 -1.05625 15 ALA 18 ALA 20 -0.59954 16 ALA 19 ALA 21 -0.61658 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.53097 2 ALA 3 ALA 5 -1.42261 3 ALA 3 ALA 6 -0.63888 4 ALA 4 ALA 6 -1.21711 5 ALA 4 ALA 7 -0.67559 6 ALA 5 ALA 7 -1.49449 7 ALA 5 ALA 8 -0.76652 8 ALA 6 ALA 8 -1.21399 9 ALA 6 ALA 9 -0.68065 10 ALA 7 ALA 9 -1.51339 11 ALA 7 ALA 10 -0.49265 12 ALA 8 ALA 10 -1.08594 13 ALA 15 ALA 18 -0.34753 14 ALA 17 ALA 19 -1.05625 15 ALA 18 ALA 20 -0.59954 16 ALA 19 ALA 21 -0.61658 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.1906530890409 VDW energy between peptide-group centers: -23.3101656175040 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.65984 2 ALA 3 ALA 5 -1.37572 3 ALA 3 ALA 6 -0.47492 4 ALA 4 ALA 6 -1.13895 5 ALA 4 ALA 7 -0.51330 6 ALA 5 ALA 7 -0.96954 7 ALA 5 ALA 8 -0.62641 8 ALA 6 ALA 8 -1.42425 9 ALA 6 ALA 9 -0.56309 10 ALA 7 ALA 9 -1.18087 11 ALA 8 ALA 10 -0.71501 12 ALA 15 ALA 18 -0.42748 13 ALA 16 ALA 18 -0.55759 14 ALA 17 ALA 19 -0.97927 15 ALA 17 ALA 20 -0.34662 16 ALA 18 ALA 20 -1.14060 17 ALA 18 ALA 21 -0.43269 18 ALA 19 ALA 21 -1.33191 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.65984 2 ALA 3 ALA 5 -1.37572 3 ALA 3 ALA 6 -0.47492 4 ALA 4 ALA 6 -1.13895 5 ALA 4 ALA 7 -0.51330 6 ALA 5 ALA 7 -0.96954 7 ALA 5 ALA 8 -0.62641 8 ALA 6 ALA 8 -1.42425 9 ALA 6 ALA 9 -0.56309 10 ALA 7 ALA 9 -1.18087 11 ALA 8 ALA 10 -0.71501 12 ALA 15 ALA 18 -0.42748 13 ALA 16 ALA 18 -0.55759 14 ALA 17 ALA 19 -0.97927 15 ALA 17 ALA 20 -0.34662 16 ALA 18 ALA 20 -1.14060 17 ALA 18 ALA 21 -0.43269 18 ALA 19 ALA 21 -1.33191 Helix 1 2 10 Helix 2 16 22 UNRES seq: helix 3 11 helix 17 23 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 11 ALA 13 18 D 12 ALA 14 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 17 ALA 21 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.0990975379605 VDW energy between peptide-group centers: -20.9595671352819 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.08870 2 ALA 3 ALA 6 -0.43156 3 ALA 4 ALA 6 -1.19007 4 ALA 4 ALA 7 -0.63771 5 ALA 5 ALA 7 -1.43872 6 ALA 5 ALA 8 -0.77349 7 ALA 6 ALA 8 -1.42547 8 ALA 6 ALA 9 -0.32983 9 ALA 7 ALA 9 -0.70178 10 ALA 16 ALA 18 -0.91606 11 ALA 17 ALA 19 -1.02027 12 ALA 17 ALA 20 -0.55447 13 ALA 18 ALA 20 -1.66339 14 ALA 18 ALA 21 -0.70012 15 ALA 19 ALA 21 -1.20932 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.08870 2 ALA 3 ALA 6 -0.43156 3 ALA 4 ALA 6 -1.19007 4 ALA 4 ALA 7 -0.63771 5 ALA 5 ALA 7 -1.43872 6 ALA 5 ALA 8 -0.77349 7 ALA 6 ALA 8 -1.42547 8 ALA 6 ALA 9 -0.32983 9 ALA 7 ALA 9 -0.70178 10 ALA 16 ALA 18 -0.91606 11 ALA 17 ALA 19 -1.02027 12 ALA 17 ALA 20 -0.55447 13 ALA 18 ALA 20 -1.66339 14 ALA 18 ALA 21 -0.70012 15 ALA 19 ALA 21 -1.20932 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 16 ALA 18 20 ALA 16 ALA 19 21 ALA 17 ALA 19 22 ALA 17 ALA 20 23 ALA 18 ALA 20 24 ALA 18 ALA 21 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.5351832230878 VDW energy between peptide-group centers: -20.0217956824817 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.19168 2 ALA 3 ALA 6 -0.30997 3 ALA 4 ALA 6 -0.93334 4 ALA 4 ALA 7 -0.47618 5 ALA 5 ALA 7 -2.03218 6 ALA 5 ALA 8 -0.53555 7 ALA 6 ALA 8 -0.98314 8 ALA 6 ALA 9 -0.30649 9 ALA 7 ALA 9 -1.25484 10 ALA 8 ALA 10 -0.67324 11 ALA 17 ALA 19 -1.26889 12 ALA 17 ALA 20 -0.45607 13 ALA 18 ALA 20 -1.02820 14 ALA 19 ALA 21 -0.88599 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.19168 2 ALA 3 ALA 6 -0.30997 3 ALA 4 ALA 6 -0.93334 4 ALA 4 ALA 7 -0.47618 5 ALA 5 ALA 7 -2.03218 6 ALA 5 ALA 8 -0.53555 7 ALA 6 ALA 8 -0.98314 8 ALA 6 ALA 9 -0.30649 9 ALA 7 ALA 9 -1.25484 10 ALA 8 ALA 10 -0.67324 11 ALA 17 ALA 19 -1.26889 12 ALA 17 ALA 20 -0.45607 13 ALA 18 ALA 20 -1.02820 14 ALA 19 ALA 21 -0.88599 Helix 1 3 10 UNRES seq: helix 4 11 Velocities reset to random values, time 5472.49 Momenta zeroed out, time 5472.49 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 4 ALA 17 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.2141320739765 VDW energy between peptide-group centers: -21.6966204380360 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.68077 2 ALA 3 ALA 5 -0.82385 3 ALA 3 ALA 6 -0.48729 4 ALA 4 ALA 6 -1.84554 5 ALA 4 ALA 7 -0.63157 6 ALA 5 ALA 7 -1.05683 7 ALA 5 ALA 8 -0.52909 8 ALA 6 ALA 8 -1.64929 9 ALA 6 ALA 9 -0.30503 10 ALA 7 ALA 9 -0.62393 11 ALA 8 ALA 10 -0.99290 12 ALA 17 ALA 19 -1.17869 13 ALA 17 ALA 20 -0.33981 14 ALA 18 ALA 20 -0.81318 15 ALA 19 ALA 21 -0.57893 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.68077 2 ALA 3 ALA 5 -0.82385 3 ALA 3 ALA 6 -0.48729 4 ALA 4 ALA 6 -1.84554 5 ALA 4 ALA 7 -0.63157 6 ALA 5 ALA 7 -1.05683 7 ALA 5 ALA 8 -0.52909 8 ALA 6 ALA 8 -1.64929 9 ALA 6 ALA 9 -0.30503 10 ALA 7 ALA 9 -0.62393 11 ALA 8 ALA 10 -0.99290 12 ALA 17 ALA 19 -1.17869 13 ALA 17 ALA 20 -0.33981 14 ALA 18 ALA 20 -0.81318 15 ALA 19 ALA 21 -0.57893 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.1544946653897 VDW energy between peptide-group centers: -24.6441836074921 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52117 2 ALA 3 ALA 5 -1.21135 3 ALA 3 ALA 6 -0.47642 4 ALA 4 ALA 6 -1.12903 5 ALA 4 ALA 7 -0.66126 6 ALA 5 ALA 7 -1.50111 7 ALA 5 ALA 8 -0.52955 8 ALA 6 ALA 8 -1.05162 9 ALA 6 ALA 9 -0.33346 10 ALA 7 ALA 9 -1.10555 11 ALA 8 ALA 10 -0.82918 12 ALA 17 ALA 19 -1.25496 13 ALA 17 ALA 20 -0.57100 14 ALA 18 ALA 20 -1.17714 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52117 2 ALA 3 ALA 5 -1.21135 3 ALA 3 ALA 6 -0.47642 4 ALA 4 ALA 6 -1.12903 5 ALA 4 ALA 7 -0.66126 6 ALA 5 ALA 7 -1.50111 7 ALA 5 ALA 8 -0.52955 8 ALA 6 ALA 8 -1.05162 9 ALA 6 ALA 9 -0.33346 10 ALA 7 ALA 9 -1.10555 11 ALA 8 ALA 10 -0.82918 12 ALA 17 ALA 19 -1.25496 13 ALA 17 ALA 20 -0.57100 14 ALA 18 ALA 20 -1.17714 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 11 ALA 13 18 ALA 14 ALA 16 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.0200181973471 VDW energy between peptide-group centers: -23.7779293854000 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.61349 2 ALA 3 ALA 5 -1.78437 3 ALA 3 ALA 6 -0.84008 4 ALA 4 ALA 6 -1.25115 5 ALA 4 ALA 7 -0.67199 6 ALA 5 ALA 7 -1.42826 7 ALA 5 ALA 8 -0.52900 8 ALA 6 ALA 8 -0.98416 9 ALA 7 ALA 9 -0.96578 10 ALA 8 ALA 10 -0.95699 11 ALA 15 ALA 18 -0.34303 12 ALA 16 ALA 18 -0.54670 13 ALA 17 ALA 19 -0.69727 14 ALA 17 ALA 20 -0.41205 15 ALA 18 ALA 20 -1.35480 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.61349 2 ALA 3 ALA 5 -1.78437 3 ALA 3 ALA 6 -0.84008 4 ALA 4 ALA 6 -1.25115 5 ALA 4 ALA 7 -0.67199 6 ALA 5 ALA 7 -1.42826 7 ALA 5 ALA 8 -0.52900 8 ALA 6 ALA 8 -0.98416 9 ALA 7 ALA 9 -0.96578 10 ALA 8 ALA 10 -0.95699 11 ALA 15 ALA 18 -0.34303 12 ALA 16 ALA 18 -0.54670 13 ALA 17 ALA 19 -0.69727 14 ALA 17 ALA 20 -0.41205 15 ALA 18 ALA 20 -1.35480 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 14 ALA 19 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -19.6868083703676 VDW energy between peptide-group centers: -23.6889050590175 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.73392 2 ALA 3 ALA 5 -1.40768 3 ALA 3 ALA 6 -0.77338 4 ALA 4 ALA 6 -1.63111 5 ALA 4 ALA 7 -0.86754 6 ALA 5 ALA 7 -1.37837 7 ALA 5 ALA 8 -0.66141 8 ALA 6 ALA 8 -1.18372 9 ALA 6 ALA 9 -0.51241 10 ALA 7 ALA 9 -1.09251 11 ALA 7 ALA 10 -0.41884 12 ALA 8 ALA 10 -1.02360 13 ALA 17 ALA 19 -1.33957 14 ALA 17 ALA 20 -0.56591 15 ALA 18 ALA 20 -1.11244 16 ALA 19 ALA 21 -1.15971 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.73392 2 ALA 3 ALA 5 -1.40768 3 ALA 3 ALA 6 -0.77338 4 ALA 4 ALA 6 -1.63111 5 ALA 4 ALA 7 -0.86754 6 ALA 5 ALA 7 -1.37837 7 ALA 5 ALA 8 -0.66141 8 ALA 6 ALA 8 -1.18372 9 ALA 6 ALA 9 -0.51241 10 ALA 7 ALA 9 -1.09251 11 ALA 7 ALA 10 -0.41884 12 ALA 8 ALA 10 -1.02360 13 ALA 17 ALA 19 -1.33957 14 ALA 17 ALA 20 -0.56591 15 ALA 18 ALA 20 -1.11244 16 ALA 19 ALA 21 -1.15971 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 ALA 13 ALA 15 23 ALA 13 ALA 18 24 ALA 14 ALA 16 25 ALA 14 ALA 17 26 ALA 14 ALA 18 27 ALA 15 ALA 17 28 ALA 15 ALA 18 29 ALA 16 ALA 18 30 ALA 16 ALA 19 31 ALA 17 ALA 19 32 ALA 17 ALA 20 33 ALA 18 ALA 20 34 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.4867356574784 VDW energy between peptide-group centers: -26.7021734264219 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.94571 2 ALA 3 ALA 5 -0.93518 3 ALA 3 ALA 6 -0.51044 4 ALA 4 ALA 6 -1.46325 5 ALA 4 ALA 7 -0.93307 6 ALA 5 ALA 7 -1.27802 7 ALA 5 ALA 8 -0.70231 8 ALA 6 ALA 8 -1.31051 9 ALA 6 ALA 9 -0.62156 10 ALA 7 ALA 9 -1.10680 11 ALA 7 ALA 10 -0.37520 12 ALA 8 ALA 10 -0.88115 13 ALA 14 ALA 18 -0.32462 14 ALA 15 ALA 17 -0.56265 15 ALA 15 ALA 18 -0.34135 16 ALA 17 ALA 19 -0.95737 17 ALA 18 ALA 20 -0.84234 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.94571 2 ALA 3 ALA 5 -0.93518 3 ALA 3 ALA 6 -0.51044 4 ALA 4 ALA 6 -1.46325 5 ALA 4 ALA 7 -0.93307 6 ALA 5 ALA 7 -1.27802 7 ALA 5 ALA 8 -0.70231 8 ALA 6 ALA 8 -1.31051 9 ALA 6 ALA 9 -0.62156 10 ALA 7 ALA 9 -1.10680 11 ALA 7 ALA 10 -0.37520 12 ALA 8 ALA 10 -0.88115 13 ALA 14 ALA 18 -0.32462 14 ALA 15 ALA 17 -0.56265 15 ALA 15 ALA 18 -0.34135 16 ALA 17 ALA 19 -0.95737 17 ALA 18 ALA 20 -0.84234 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 ALA 13 ALA 18 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 14 ALA 18 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 16 ALA 18 29 ALA 16 ALA 19 30 ALA 17 ALA 19 31 ALA 17 ALA 20 32 ALA 18 ALA 20 33 ALA 18 ALA 21 34 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -19.4452154843709 VDW energy between peptide-group centers: -22.4244819759291 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.73877 2 ALA 2 ALA 5 -0.33575 3 ALA 3 ALA 5 -1.77787 4 ALA 3 ALA 6 -0.81318 5 ALA 4 ALA 6 -1.12659 6 ALA 4 ALA 7 -0.64138 7 ALA 5 ALA 7 -1.46564 8 ALA 5 ALA 8 -0.73847 9 ALA 6 ALA 8 -1.36303 10 ALA 6 ALA 9 -0.61158 11 ALA 7 ALA 9 -1.39644 12 ALA 8 ALA 10 -0.63174 13 ALA 14 ALA 18 -0.36113 14 ALA 15 ALA 17 -0.96793 15 ALA 17 ALA 19 -1.65785 16 ALA 17 ALA 20 -0.43135 17 ALA 18 ALA 20 -0.91998 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.73877 2 ALA 2 ALA 5 -0.33575 3 ALA 3 ALA 5 -1.77787 4 ALA 3 ALA 6 -0.81318 5 ALA 4 ALA 6 -1.12659 6 ALA 4 ALA 7 -0.64138 7 ALA 5 ALA 7 -1.46564 8 ALA 5 ALA 8 -0.73847 9 ALA 6 ALA 8 -1.36303 10 ALA 6 ALA 9 -0.61158 11 ALA 7 ALA 9 -1.39644 12 ALA 8 ALA 10 -0.63174 13 ALA 14 ALA 18 -0.36113 14 ALA 15 ALA 17 -0.96793 15 ALA 17 ALA 19 -1.65785 16 ALA 17 ALA 20 -0.43135 17 ALA 18 ALA 20 -0.91998 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.9363472657415 VDW energy between peptide-group centers: -23.7722243994468 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52248 2 ALA 3 ALA 5 -1.51985 3 ALA 3 ALA 6 -0.56412 4 ALA 4 ALA 6 -1.13279 5 ALA 4 ALA 7 -0.46775 6 ALA 5 ALA 7 -1.52667 7 ALA 5 ALA 8 -0.66163 8 ALA 6 ALA 8 -1.35323 9 ALA 6 ALA 9 -0.74325 10 ALA 7 ALA 9 -1.43052 11 ALA 8 ALA 10 -0.59657 12 ALA 14 ALA 18 -0.71197 13 ALA 15 ALA 17 -0.87532 14 ALA 15 ALA 18 -0.54194 15 ALA 17 ALA 19 -0.86063 16 ALA 17 ALA 20 -0.30664 17 ALA 18 ALA 20 -1.09382 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52248 2 ALA 3 ALA 5 -1.51985 3 ALA 3 ALA 6 -0.56412 4 ALA 4 ALA 6 -1.13279 5 ALA 4 ALA 7 -0.46775 6 ALA 5 ALA 7 -1.52667 7 ALA 5 ALA 8 -0.66163 8 ALA 6 ALA 8 -1.35323 9 ALA 6 ALA 9 -0.74325 10 ALA 7 ALA 9 -1.43052 11 ALA 8 ALA 10 -0.59657 12 ALA 14 ALA 18 -0.71197 13 ALA 15 ALA 17 -0.87532 14 ALA 17 ALA 19 -0.86063 15 ALA 17 ALA 20 -0.30664 16 ALA 18 ALA 20 -1.09382 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 26 ALA 18 ALA 21 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.1494665620618 VDW energy between peptide-group centers: -23.6624328703226 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.68656 2 ALA 3 ALA 5 -1.16761 3 ALA 3 ALA 6 -0.61105 4 ALA 4 ALA 6 -1.35037 5 ALA 4 ALA 7 -0.49075 6 ALA 5 ALA 7 -0.96078 7 ALA 5 ALA 8 -0.45110 8 ALA 6 ALA 8 -1.23001 9 ALA 6 ALA 9 -0.55549 10 ALA 7 ALA 9 -1.02982 11 ALA 7 ALA 10 -0.33359 12 ALA 8 ALA 10 -0.89191 13 ALA 17 ALA 19 -0.88268 14 ALA 17 ALA 20 -0.39588 15 ALA 18 ALA 20 -1.26079 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.68656 2 ALA 3 ALA 5 -1.16761 3 ALA 3 ALA 6 -0.61105 4 ALA 4 ALA 6 -1.35037 5 ALA 4 ALA 7 -0.49075 6 ALA 5 ALA 7 -0.96078 7 ALA 5 ALA 8 -0.45110 8 ALA 6 ALA 8 -1.23001 9 ALA 6 ALA 9 -0.55549 10 ALA 7 ALA 9 -1.02982 11 ALA 7 ALA 10 -0.33359 12 ALA 8 ALA 10 -0.89191 13 ALA 17 ALA 19 -0.88268 14 ALA 17 ALA 20 -0.39588 15 ALA 18 ALA 20 -1.26079 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.7103021674564 VDW energy between peptide-group centers: -19.3584119296248 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.72887 2 ALA 2 ALA 5 -0.32189 3 ALA 3 ALA 5 -1.69578 4 ALA 3 ALA 6 -0.82027 5 ALA 4 ALA 6 -1.33163 6 ALA 4 ALA 7 -1.02384 7 ALA 5 ALA 7 -1.76100 8 ALA 5 ALA 8 -0.81702 9 ALA 6 ALA 8 -1.24137 10 ALA 6 ALA 9 -0.51438 11 ALA 7 ALA 9 -1.31996 12 ALA 7 ALA 10 -0.41480 13 ALA 8 ALA 10 -0.89445 14 ALA 17 ALA 19 -1.11571 15 ALA 17 ALA 20 -0.59988 16 ALA 18 ALA 20 -1.35963 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.72887 2 ALA 2 ALA 5 -0.32189 3 ALA 3 ALA 5 -1.69578 4 ALA 3 ALA 6 -0.82027 5 ALA 4 ALA 6 -1.33163 6 ALA 4 ALA 7 -1.02384 7 ALA 5 ALA 7 -1.76100 8 ALA 5 ALA 8 -0.81702 9 ALA 6 ALA 8 -1.24137 10 ALA 6 ALA 9 -0.51438 11 ALA 7 ALA 9 -1.31996 12 ALA 7 ALA 10 -0.41480 13 ALA 8 ALA 10 -0.89445 14 ALA 17 ALA 19 -1.11571 15 ALA 17 ALA 20 -0.59988 16 ALA 18 ALA 20 -1.35963 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 6 ALA 10 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 14 16 ALA 8 ALA 10 17 ALA 11 ALA 13 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 16 ALA 18 21 ALA 16 ALA 19 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.4910597693165 VDW energy between peptide-group centers: -22.9923478413504 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.07912 2 ALA 3 ALA 5 -0.98013 3 ALA 3 ALA 6 -0.42082 4 ALA 4 ALA 6 -1.42815 5 ALA 4 ALA 7 -0.46589 6 ALA 5 ALA 7 -0.94867 7 ALA 5 ALA 8 -0.38967 8 ALA 6 ALA 8 -1.11285 9 ALA 6 ALA 9 -0.57983 10 ALA 7 ALA 9 -1.12950 11 ALA 7 ALA 10 -0.48217 12 ALA 8 ALA 10 -0.99643 13 ALA 17 ALA 19 -1.10534 14 ALA 17 ALA 20 -0.50805 15 ALA 18 ALA 20 -1.15735 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.07912 2 ALA 3 ALA 5 -0.98013 3 ALA 3 ALA 6 -0.42082 4 ALA 4 ALA 6 -1.42815 5 ALA 4 ALA 7 -0.46589 6 ALA 5 ALA 7 -0.94867 7 ALA 5 ALA 8 -0.38967 8 ALA 6 ALA 8 -1.11285 9 ALA 6 ALA 9 -0.57983 10 ALA 7 ALA 9 -1.12950 11 ALA 7 ALA 10 -0.48217 12 ALA 8 ALA 10 -0.99643 13 ALA 17 ALA 19 -1.10534 14 ALA 17 ALA 20 -0.50805 15 ALA 18 ALA 20 -1.15735 Helix 1 2 11 UNRES seq: helix 3 12 Velocities reset to random values, time 5561.62 Momenta zeroed out, time 5561.62 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.1137585923792 VDW energy between peptide-group centers: -21.5800006735458 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.09101 2 ALA 2 ALA 5 -0.50828 3 ALA 3 ALA 5 -1.47562 4 ALA 3 ALA 6 -0.70370 5 ALA 4 ALA 6 -1.48649 6 ALA 4 ALA 7 -0.72298 7 ALA 5 ALA 7 -1.51503 8 ALA 5 ALA 8 -0.52217 9 ALA 6 ALA 8 -1.14315 10 ALA 6 ALA 9 -0.45793 11 ALA 7 ALA 9 -1.28905 12 ALA 7 ALA 10 -0.67331 13 ALA 8 ALA 10 -1.30204 14 ALA 16 ALA 18 -0.58053 15 ALA 17 ALA 19 -1.07199 16 ALA 17 ALA 20 -0.43204 17 ALA 18 ALA 20 -0.82456 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.09101 2 ALA 2 ALA 5 -0.50828 3 ALA 3 ALA 5 -1.47562 4 ALA 3 ALA 6 -0.70370 5 ALA 4 ALA 6 -1.48649 6 ALA 4 ALA 7 -0.72298 7 ALA 5 ALA 7 -1.51503 8 ALA 5 ALA 8 -0.52217 9 ALA 6 ALA 8 -1.14315 10 ALA 6 ALA 9 -0.45793 11 ALA 7 ALA 9 -1.28905 12 ALA 7 ALA 10 -0.67331 13 ALA 8 ALA 10 -1.30204 14 ALA 16 ALA 18 -0.58053 15 ALA 17 ALA 19 -1.07199 16 ALA 17 ALA 20 -0.43204 17 ALA 18 ALA 20 -0.82456 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 4 ALA 17 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 6 ALA 10 16 ALA 7 ALA 9 17 ALA 7 ALA 10 18 ALA 8 ALA 10 19 ALA 11 ALA 13 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.8960183721391 VDW energy between peptide-group centers: -23.2707656037565 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.09899 2 ALA 2 ALA 5 -0.33496 3 ALA 3 ALA 5 -0.94014 4 ALA 3 ALA 6 -0.44562 5 ALA 4 ALA 6 -1.23888 6 ALA 4 ALA 7 -0.80343 7 ALA 5 ALA 7 -1.54558 8 ALA 5 ALA 8 -0.82992 9 ALA 6 ALA 8 -1.59960 10 ALA 6 ALA 9 -0.74742 11 ALA 7 ALA 9 -1.30969 12 ALA 7 ALA 10 -0.49002 13 ALA 8 ALA 10 -1.05468 14 ALA 16 ALA 18 -0.78298 15 ALA 17 ALA 19 -1.06673 16 ALA 18 ALA 20 -0.68095 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.09899 2 ALA 2 ALA 5 -0.33496 3 ALA 3 ALA 5 -0.94014 4 ALA 3 ALA 6 -0.44562 5 ALA 4 ALA 6 -1.23888 6 ALA 4 ALA 7 -0.80343 7 ALA 5 ALA 7 -1.54558 8 ALA 5 ALA 8 -0.82992 9 ALA 6 ALA 8 -1.59960 10 ALA 6 ALA 9 -0.74742 11 ALA 7 ALA 9 -1.30969 12 ALA 7 ALA 10 -0.49002 13 ALA 8 ALA 10 -1.05468 14 ALA 16 ALA 18 -0.78298 15 ALA 17 ALA 19 -1.06673 16 ALA 18 ALA 20 -0.68095 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 4 ALA 17 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 16 ALA 20 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -21.0858414619976 VDW energy between peptide-group centers: -21.4891878118304 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.01581 2 ALA 2 ALA 5 -0.35264 3 ALA 3 ALA 5 -1.28891 4 ALA 3 ALA 6 -0.54187 5 ALA 4 ALA 6 -1.45898 6 ALA 4 ALA 7 -0.66003 7 ALA 5 ALA 7 -1.29019 8 ALA 5 ALA 8 -0.58360 9 ALA 6 ALA 8 -1.31082 10 ALA 6 ALA 9 -0.33154 11 ALA 7 ALA 9 -0.96166 12 ALA 7 ALA 10 -0.35132 13 ALA 8 ALA 10 -1.21654 14 ALA 15 ALA 18 -0.45283 15 ALA 16 ALA 18 -1.07682 16 ALA 16 ALA 19 -0.50274 17 ALA 17 ALA 19 -2.00025 18 ALA 17 ALA 20 -0.89283 19 ALA 18 ALA 20 -1.38889 20 ALA 19 ALA 21 -0.88834 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.01581 2 ALA 2 ALA 5 -0.35264 3 ALA 3 ALA 5 -1.28891 4 ALA 3 ALA 6 -0.54187 5 ALA 4 ALA 6 -1.45898 6 ALA 4 ALA 7 -0.66003 7 ALA 5 ALA 7 -1.29019 8 ALA 5 ALA 8 -0.58360 9 ALA 6 ALA 8 -1.31082 10 ALA 6 ALA 9 -0.33154 11 ALA 7 ALA 9 -0.96166 12 ALA 7 ALA 10 -0.35132 13 ALA 8 ALA 10 -1.21654 14 ALA 15 ALA 18 -0.45283 15 ALA 16 ALA 18 -1.07682 16 ALA 16 ALA 19 -0.50274 17 ALA 17 ALA 19 -2.00025 18 ALA 17 ALA 20 -0.89283 19 ALA 18 ALA 20 -1.38889 20 ALA 19 ALA 21 -0.88834 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 4 ALA 17 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.9429636640466 VDW energy between peptide-group centers: -22.5789426496327 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.61733 2 ALA 3 ALA 5 -1.15711 3 ALA 3 ALA 6 -0.54644 4 ALA 4 ALA 6 -1.34170 5 ALA 4 ALA 7 -0.58837 6 ALA 5 ALA 7 -1.34275 7 ALA 5 ALA 8 -0.64144 8 ALA 6 ALA 8 -1.36137 9 ALA 7 ALA 9 -0.68665 10 ALA 8 ALA 10 -1.13612 11 ALA 16 ALA 18 -0.76847 12 ALA 17 ALA 19 -0.90038 13 ALA 17 ALA 20 -0.30834 14 ALA 18 ALA 20 -1.05648 15 ALA 19 ALA 21 -0.72375 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.61733 2 ALA 3 ALA 5 -1.15711 3 ALA 3 ALA 6 -0.54644 4 ALA 4 ALA 6 -1.34170 5 ALA 4 ALA 7 -0.58837 6 ALA 5 ALA 7 -1.34275 7 ALA 5 ALA 8 -0.64144 8 ALA 6 ALA 8 -1.36137 9 ALA 7 ALA 9 -0.68665 10 ALA 8 ALA 10 -1.13612 11 ALA 16 ALA 18 -0.76847 12 ALA 17 ALA 19 -0.90038 13 ALA 17 ALA 20 -0.30834 14 ALA 18 ALA 20 -1.05648 15 ALA 19 ALA 21 -0.72375 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 14 ALA 16 17 ALA 14 ALA 18 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 16 ALA 19 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 18 ALA 20 25 ALA 18 ALA 21 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.2487341102374 VDW energy between peptide-group centers: -22.4778654095604 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.12932 2 ALA 3 ALA 6 -0.44606 3 ALA 4 ALA 6 -1.08938 4 ALA 4 ALA 7 -0.57213 5 ALA 5 ALA 7 -1.67407 6 ALA 5 ALA 8 -0.60973 7 ALA 6 ALA 8 -1.20324 8 ALA 6 ALA 9 -0.36955 9 ALA 7 ALA 9 -1.03600 10 ALA 7 ALA 10 -0.37827 11 ALA 8 ALA 10 -1.10830 12 ALA 15 ALA 18 -0.32333 13 ALA 16 ALA 18 -0.56534 14 ALA 17 ALA 19 -1.11005 15 ALA 17 ALA 20 -0.35806 16 ALA 18 ALA 20 -1.09233 17 ALA 19 ALA 21 -0.57113 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.12932 2 ALA 3 ALA 6 -0.44606 3 ALA 4 ALA 6 -1.08938 4 ALA 4 ALA 7 -0.57213 5 ALA 5 ALA 7 -1.67407 6 ALA 5 ALA 8 -0.60973 7 ALA 6 ALA 8 -1.20324 8 ALA 6 ALA 9 -0.36955 9 ALA 7 ALA 9 -1.03600 10 ALA 7 ALA 10 -0.37827 11 ALA 8 ALA 10 -1.10830 12 ALA 15 ALA 18 -0.32333 13 ALA 16 ALA 18 -0.56534 14 ALA 17 ALA 19 -1.11005 15 ALA 17 ALA 20 -0.35806 16 ALA 18 ALA 20 -1.09233 17 ALA 19 ALA 21 -0.57113 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.8240330611468 VDW energy between peptide-group centers: -25.0387952115481 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.51781 2 ALA 3 ALA 5 -1.25647 3 ALA 3 ALA 6 -0.49428 4 ALA 4 ALA 6 -0.94808 5 ALA 4 ALA 7 -0.67498 6 ALA 5 ALA 7 -1.42471 7 ALA 5 ALA 8 -0.46037 8 ALA 6 ALA 8 -0.83060 9 ALA 6 ALA 9 -0.42344 10 ALA 7 ALA 9 -1.47108 11 ALA 7 ALA 10 -0.34544 12 ALA 8 ALA 10 -0.68818 13 ALA 14 ALA 18 -0.30388 14 ALA 15 ALA 17 -0.56050 15 ALA 17 ALA 19 -1.31949 16 ALA 17 ALA 20 -0.41780 17 ALA 18 ALA 20 -0.83840 18 ALA 19 ALA 21 -1.16783 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.51781 2 ALA 3 ALA 5 -1.25647 3 ALA 3 ALA 6 -0.49428 4 ALA 4 ALA 6 -0.94808 5 ALA 4 ALA 7 -0.67498 6 ALA 5 ALA 7 -1.42471 7 ALA 5 ALA 8 -0.46037 8 ALA 6 ALA 8 -0.83060 9 ALA 6 ALA 9 -0.42344 10 ALA 7 ALA 9 -1.47108 11 ALA 7 ALA 10 -0.34544 12 ALA 8 ALA 10 -0.68818 13 ALA 14 ALA 18 -0.30388 14 ALA 15 ALA 17 -0.56050 15 ALA 17 ALA 19 -1.31949 16 ALA 17 ALA 20 -0.41780 17 ALA 18 ALA 20 -0.83840 18 ALA 19 ALA 21 -1.16783 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 8 ALA 13 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 10 D 12 22 ALA 11 ALA 13 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 14 ALA 18 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 15 ALA 19 29 ALA 16 ALA 18 30 ALA 16 ALA 19 31 ALA 17 ALA 19 32 ALA 17 ALA 20 33 ALA 18 ALA 20 34 ALA 18 ALA 21 35 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -19.2449262386997 VDW energy between peptide-group centers: -22.6597335429787 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.39984 2 ALA 3 ALA 6 -0.74627 3 ALA 4 ALA 6 -1.45406 4 ALA 4 ALA 7 -0.52276 5 ALA 5 ALA 7 -0.99454 6 ALA 5 ALA 8 -0.47376 7 ALA 6 ALA 8 -1.64741 8 ALA 6 ALA 9 -0.72159 9 ALA 7 ALA 9 -1.61582 10 ALA 7 ALA 10 -0.47554 11 ALA 8 ALA 10 -1.14226 12 ALA 14 ALA 18 -0.38297 13 ALA 15 ALA 18 -0.44802 14 ALA 16 ALA 18 -0.67873 15 ALA 17 ALA 19 -1.28684 16 ALA 17 ALA 20 -0.55973 17 ALA 18 ALA 20 -1.02126 18 ALA 19 ALA 21 -0.53678 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.39984 2 ALA 3 ALA 6 -0.74627 3 ALA 4 ALA 6 -1.45406 4 ALA 4 ALA 7 -0.52276 5 ALA 5 ALA 7 -0.99454 6 ALA 5 ALA 8 -0.47376 7 ALA 6 ALA 8 -1.64741 8 ALA 6 ALA 9 -0.72159 9 ALA 7 ALA 9 -1.61582 10 ALA 7 ALA 10 -0.47554 11 ALA 8 ALA 10 -1.14226 12 ALA 15 ALA 18 -0.44802 13 ALA 16 ALA 18 -0.67873 14 ALA 17 ALA 19 -1.28684 15 ALA 17 ALA 20 -0.55973 16 ALA 18 ALA 20 -1.02126 17 ALA 19 ALA 21 -0.53678 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.8058374572674 VDW energy between peptide-group centers: -21.2857507238490 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.55728 2 ALA 3 ALA 6 -0.38843 3 ALA 4 ALA 6 -0.70128 4 ALA 5 ALA 7 -1.23982 5 ALA 5 ALA 8 -0.61582 6 ALA 6 ALA 8 -1.27390 7 ALA 6 ALA 9 -0.53817 8 ALA 7 ALA 9 -1.25366 9 ALA 8 ALA 10 -0.59260 10 ALA 17 ALA 19 -0.98452 11 ALA 18 ALA 20 -0.80163 12 ALA 19 ALA 21 -0.53723 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.55728 2 ALA 3 ALA 6 -0.38843 3 ALA 4 ALA 6 -0.70128 4 ALA 5 ALA 7 -1.23982 5 ALA 5 ALA 8 -0.61582 6 ALA 6 ALA 8 -1.27390 7 ALA 6 ALA 9 -0.53817 8 ALA 7 ALA 9 -1.25366 9 ALA 8 ALA 10 -0.59260 10 ALA 17 ALA 19 -0.98452 11 ALA 18 ALA 20 -0.80163 12 ALA 19 ALA 21 -0.53723 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 11 ALA 13 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 16 ALA 20 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.5710717945385 VDW energy between peptide-group centers: -19.6956914747148 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.31302 2 ALA 3 ALA 6 -0.49595 3 ALA 4 ALA 6 -1.09489 4 ALA 4 ALA 7 -0.53029 5 ALA 5 ALA 7 -1.16764 6 ALA 5 ALA 8 -0.61703 7 ALA 6 ALA 8 -1.34071 8 ALA 6 ALA 9 -0.84054 9 ALA 7 ALA 9 -1.60210 10 ALA 16 ALA 18 -0.65381 11 ALA 16 ALA 19 -0.40615 12 ALA 17 ALA 19 -1.57955 13 ALA 17 ALA 20 -0.59902 14 ALA 18 ALA 20 -1.12040 15 ALA 19 ALA 21 -0.66362 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.31302 2 ALA 3 ALA 6 -0.49595 3 ALA 4 ALA 6 -1.09489 4 ALA 4 ALA 7 -0.53029 5 ALA 5 ALA 7 -1.16764 6 ALA 5 ALA 8 -0.61703 7 ALA 6 ALA 8 -1.34071 8 ALA 6 ALA 9 -0.84054 9 ALA 7 ALA 9 -1.60210 10 ALA 16 ALA 18 -0.65381 11 ALA 16 ALA 19 -0.40615 12 ALA 17 ALA 19 -1.57955 13 ALA 17 ALA 20 -0.59902 14 ALA 18 ALA 20 -1.12040 15 ALA 19 ALA 21 -0.66362 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 14 ALA 18 25 ALA 14 ALA 19 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 15 ALA 19 29 ALA 16 ALA 18 30 ALA 16 ALA 19 31 ALA 17 ALA 19 32 ALA 17 ALA 20 33 ALA 18 ALA 20 34 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.0024959534351 VDW energy between peptide-group centers: -23.5695087134105 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.55140 2 ALA 3 ALA 6 -0.59585 3 ALA 4 ALA 6 -1.13096 4 ALA 4 ALA 7 -0.64714 5 ALA 5 ALA 7 -1.48021 6 ALA 5 ALA 8 -0.53682 7 ALA 6 ALA 8 -0.99448 8 ALA 6 ALA 9 -0.52115 9 ALA 7 ALA 9 -1.54585 10 ALA 7 ALA 10 -0.30683 11 ALA 8 ALA 10 -0.71884 12 ALA 15 ALA 19 -0.43223 13 ALA 16 ALA 18 -1.10340 14 ALA 16 ALA 19 -0.50603 15 ALA 17 ALA 19 -1.28226 16 ALA 17 ALA 20 -0.30312 17 ALA 18 ALA 20 -0.70508 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.55140 2 ALA 3 ALA 6 -0.59585 3 ALA 4 ALA 6 -1.13096 4 ALA 4 ALA 7 -0.64714 5 ALA 5 ALA 7 -1.48021 6 ALA 5 ALA 8 -0.53682 7 ALA 6 ALA 8 -0.99448 8 ALA 6 ALA 9 -0.52115 9 ALA 7 ALA 9 -1.54585 10 ALA 7 ALA 10 -0.30683 11 ALA 8 ALA 10 -0.71884 12 ALA 15 ALA 19 -0.43223 13 ALA 16 ALA 18 -1.10340 14 ALA 16 ALA 19 -0.50603 15 ALA 17 ALA 19 -1.28226 16 ALA 17 ALA 20 -0.30312 17 ALA 18 ALA 20 -0.70508 Helix 1 3 11 UNRES seq: helix 4 12 Velocities reset to random values, time 5659.95 Momenta zeroed out, time 5659.95 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 ALA 13 20 ALA 9 ALA 11 21 ALA 11 ALA 13 22 ALA 11 ALA 14 23 D 12 ALA 14 24 ALA 13 ALA 15 25 ALA 14 ALA 16 26 ALA 14 ALA 17 27 ALA 14 ALA 18 28 ALA 14 ALA 19 29 ALA 15 ALA 17 30 ALA 15 ALA 18 31 ALA 15 ALA 19 32 ALA 16 ALA 18 33 ALA 16 ALA 19 34 ALA 17 ALA 19 35 ALA 17 ALA 20 36 ALA 18 ALA 20 37 ALA 18 ALA 21 38 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.9541097915403 VDW energy between peptide-group centers: -22.7475547583405 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.43363 2 ALA 3 ALA 6 -0.75335 3 ALA 4 ALA 6 -1.46893 4 ALA 4 ALA 7 -0.72488 5 ALA 5 ALA 7 -1.38795 6 ALA 5 ALA 8 -0.67892 7 ALA 6 ALA 8 -1.40849 8 ALA 6 ALA 9 -0.62234 9 ALA 7 ALA 9 -1.30738 10 ALA 7 ALA 10 -0.46496 11 ALA 8 ALA 10 -1.06863 12 ALA 17 ALA 19 -1.92406 13 ALA 18 ALA 20 -0.50851 14 ALA 19 ALA 21 -0.84725 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.43363 2 ALA 3 ALA 6 -0.75335 3 ALA 4 ALA 6 -1.46893 4 ALA 4 ALA 7 -0.72488 5 ALA 5 ALA 7 -1.38795 6 ALA 5 ALA 8 -0.67892 7 ALA 6 ALA 8 -1.40849 8 ALA 6 ALA 9 -0.62234 9 ALA 7 ALA 9 -1.30738 10 ALA 7 ALA 10 -0.46496 11 ALA 8 ALA 10 -1.06863 12 ALA 17 ALA 19 -1.92406 13 ALA 18 ALA 20 -0.50851 14 ALA 19 ALA 21 -0.84725 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.5421050723386 VDW energy between peptide-group centers: -22.9917910055961 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.60411 2 ALA 3 ALA 6 -0.89084 3 ALA 4 ALA 6 -1.27197 4 ALA 4 ALA 7 -0.68387 5 ALA 5 ALA 7 -1.32405 6 ALA 6 ALA 8 -0.73914 7 ALA 7 ALA 9 -1.02805 8 ALA 8 ALA 10 -0.75631 9 ALA 15 ALA 18 -0.35850 10 ALA 17 ALA 19 -1.23027 11 ALA 18 ALA 20 -0.95659 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.60411 2 ALA 3 ALA 6 -0.89084 3 ALA 4 ALA 6 -1.27197 4 ALA 4 ALA 7 -0.68387 5 ALA 5 ALA 7 -1.32405 6 ALA 6 ALA 8 -0.73914 7 ALA 7 ALA 9 -1.02805 8 ALA 8 ALA 10 -0.75631 9 ALA 15 ALA 18 -0.35850 10 ALA 17 ALA 19 -1.23027 11 ALA 18 ALA 20 -0.95659 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 14 ALA 16 17 ALA 14 ALA 18 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 16 ALA 19 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 18 ALA 20 25 ALA 18 ALA 21 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.6005323029639 VDW energy between peptide-group centers: -22.1620239445645 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.99674 2 ALA 3 ALA 6 -0.38644 3 ALA 4 ALA 6 -1.32816 4 ALA 4 ALA 7 -0.67219 5 ALA 5 ALA 7 -1.39520 6 ALA 5 ALA 8 -0.54765 7 ALA 6 ALA 8 -1.30363 8 ALA 6 ALA 9 -0.41093 9 ALA 7 ALA 9 -1.03667 10 ALA 8 ALA 10 -0.69085 11 ALA 17 ALA 19 -1.48829 12 ALA 17 ALA 20 -0.38827 13 ALA 18 ALA 20 -0.76036 14 ALA 19 ALA 21 -0.72368 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.99674 2 ALA 3 ALA 6 -0.38644 3 ALA 4 ALA 6 -1.32816 4 ALA 4 ALA 7 -0.67219 5 ALA 5 ALA 7 -1.39520 6 ALA 5 ALA 8 -0.54765 7 ALA 6 ALA 8 -1.30363 8 ALA 6 ALA 9 -0.41093 9 ALA 7 ALA 9 -1.03667 10 ALA 8 ALA 10 -0.69085 11 ALA 17 ALA 19 -1.48829 12 ALA 17 ALA 20 -0.38827 13 ALA 18 ALA 20 -0.76036 14 ALA 19 ALA 21 -0.72368 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 6 ALA 10 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 ALA 13 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.8596985762193 VDW energy between peptide-group centers: -23.9424017282693 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.74820 2 ALA 4 ALA 6 -1.30172 3 ALA 4 ALA 7 -0.57933 4 ALA 5 ALA 7 -1.36140 5 ALA 5 ALA 8 -0.79335 6 ALA 6 ALA 8 -1.55410 7 ALA 6 ALA 9 -0.73735 8 ALA 7 ALA 9 -1.12702 9 ALA 7 ALA 10 -0.33669 10 ALA 8 ALA 10 -1.00743 11 ALA 15 ALA 17 -0.67949 12 ALA 15 ALA 18 -0.54341 13 ALA 16 ALA 18 -0.59007 14 ALA 16 ALA 19 -0.31031 15 ALA 17 ALA 19 -1.52942 16 ALA 17 ALA 20 -0.47214 17 ALA 18 ALA 20 -0.80593 18 ALA 19 ALA 21 -0.79226 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.74820 2 ALA 4 ALA 6 -1.30172 3 ALA 4 ALA 7 -0.57933 4 ALA 5 ALA 7 -1.36140 5 ALA 5 ALA 8 -0.79335 6 ALA 6 ALA 8 -1.55410 7 ALA 6 ALA 9 -0.73735 8 ALA 7 ALA 9 -1.12702 9 ALA 7 ALA 10 -0.33669 10 ALA 8 ALA 10 -1.00743 11 ALA 15 ALA 17 -0.67949 12 ALA 15 ALA 18 -0.54341 13 ALA 16 ALA 18 -0.59007 14 ALA 16 ALA 19 -0.31031 15 ALA 17 ALA 19 -1.52942 16 ALA 17 ALA 20 -0.47214 17 ALA 18 ALA 20 -0.80593 18 ALA 19 ALA 21 -0.79226 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 7 ALA 11 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 14 ALA 16 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 15 ALA 19 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 16 ALA 20 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 17 ALA 21 32 ALA 18 ALA 20 33 ALA 18 ALA 21 34 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.5511962651003 VDW energy between peptide-group centers: -20.7362648383900 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.00075 2 ALA 3 ALA 6 -0.30770 3 ALA 4 ALA 6 -1.08656 4 ALA 4 ALA 7 -0.59503 5 ALA 5 ALA 7 -1.59981 6 ALA 5 ALA 8 -1.03406 7 ALA 6 ALA 8 -1.52046 8 ALA 6 ALA 9 -0.48375 9 ALA 7 ALA 9 -0.98414 10 ALA 8 ALA 10 -0.61563 11 ALA 15 ALA 18 -0.49594 12 ALA 16 ALA 18 -0.76826 13 ALA 16 ALA 19 -0.47650 14 ALA 17 ALA 19 -1.68135 15 ALA 17 ALA 20 -0.63816 16 ALA 18 ALA 20 -0.88130 17 ALA 18 ALA 21 -0.35838 18 ALA 19 ALA 21 -1.52759 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.00075 2 ALA 3 ALA 6 -0.30770 3 ALA 4 ALA 6 -1.08656 4 ALA 4 ALA 7 -0.59503 5 ALA 5 ALA 7 -1.59981 6 ALA 5 ALA 8 -1.03406 7 ALA 6 ALA 8 -1.52046 8 ALA 6 ALA 9 -0.48375 9 ALA 7 ALA 9 -0.98414 10 ALA 8 ALA 10 -0.61563 11 ALA 15 ALA 18 -0.49594 12 ALA 16 ALA 18 -0.76826 13 ALA 16 ALA 19 -0.47650 14 ALA 17 ALA 19 -1.68135 15 ALA 17 ALA 20 -0.63816 16 ALA 18 ALA 20 -0.88130 17 ALA 18 ALA 21 -0.35838 18 ALA 19 ALA 21 -1.52759 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 14 ALA 18 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 15 ALA 19 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.2658913484238 VDW energy between peptide-group centers: -22.2588582683693 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.16804 2 ALA 3 ALA 6 -0.72416 3 ALA 4 ALA 6 -1.45803 4 ALA 4 ALA 7 -0.48866 5 ALA 5 ALA 7 -0.99992 6 ALA 5 ALA 8 -0.35066 7 ALA 6 ALA 8 -1.26146 8 ALA 7 ALA 9 -0.58513 9 ALA 17 ALA 19 -1.67535 10 ALA 17 ALA 20 -0.45369 11 ALA 18 ALA 20 -0.73828 12 ALA 19 ALA 21 -1.05643 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.16804 2 ALA 3 ALA 6 -0.72416 3 ALA 4 ALA 6 -1.45803 4 ALA 4 ALA 7 -0.48866 5 ALA 5 ALA 7 -0.99992 6 ALA 5 ALA 8 -0.35066 7 ALA 6 ALA 8 -1.26146 8 ALA 7 ALA 9 -0.58513 9 ALA 17 ALA 19 -1.67535 10 ALA 17 ALA 20 -0.45369 11 ALA 18 ALA 20 -0.73828 12 ALA 19 ALA 21 -1.05643 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 9 ALA 11 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 14 ALA 19 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.3101942379630 VDW energy between peptide-group centers: -23.2269305944296 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.29684 2 ALA 3 ALA 6 -0.52525 3 ALA 4 ALA 6 -1.02434 4 ALA 4 ALA 7 -0.53983 5 ALA 5 ALA 7 -1.65034 6 ALA 5 ALA 8 -0.36012 7 ALA 6 ALA 8 -0.85741 8 ALA 6 ALA 9 -0.38676 9 ALA 7 ALA 9 -1.32498 10 ALA 14 ALA 18 -0.42433 11 ALA 15 ALA 17 -0.53412 12 ALA 15 ALA 18 -0.37974 13 ALA 17 ALA 19 -1.44670 14 ALA 17 ALA 20 -0.43962 15 ALA 18 ALA 20 -1.00070 16 ALA 19 ALA 21 -0.76759 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.29684 2 ALA 3 ALA 6 -0.52525 3 ALA 4 ALA 6 -1.02434 4 ALA 4 ALA 7 -0.53983 5 ALA 5 ALA 7 -1.65034 6 ALA 5 ALA 8 -0.36012 7 ALA 6 ALA 8 -0.85741 8 ALA 6 ALA 9 -0.38676 9 ALA 7 ALA 9 -1.32498 10 ALA 14 ALA 18 -0.42433 11 ALA 15 ALA 17 -0.53412 12 ALA 17 ALA 19 -1.44670 13 ALA 17 ALA 20 -0.43962 14 ALA 18 ALA 20 -1.00070 15 ALA 19 ALA 21 -0.76759 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 7 ALA 11 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 8 D 12 21 ALA 8 ALA 13 22 ALA 9 ALA 11 23 ALA 9 D 12 24 ALA 10 D 12 25 ALA 11 ALA 13 26 ALA 14 ALA 16 27 ALA 14 ALA 17 28 ALA 14 ALA 18 29 ALA 15 ALA 17 30 ALA 15 ALA 18 31 ALA 16 ALA 18 32 ALA 16 ALA 19 33 ALA 17 ALA 19 34 ALA 17 ALA 20 35 ALA 18 ALA 20 36 ALA 18 ALA 21 37 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.1683459956750 VDW energy between peptide-group centers: -23.4457488322269 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.59806 2 ALA 3 ALA 5 -1.07599 3 ALA 3 ALA 6 -0.51282 4 ALA 4 ALA 6 -1.47941 5 ALA 4 ALA 7 -0.99544 6 ALA 5 ALA 7 -1.60296 7 ALA 5 ALA 8 -0.69307 8 ALA 6 ALA 8 -1.23919 9 ALA 6 ALA 9 -0.55018 10 ALA 7 ALA 9 -1.35847 11 ALA 7 ALA 10 -0.52793 12 ALA 8 ALA 10 -0.93908 13 ALA 14 ALA 18 -0.31719 14 ALA 15 ALA 17 -0.56890 15 ALA 17 ALA 19 -1.19733 16 ALA 17 ALA 20 -0.31059 17 ALA 18 ALA 20 -0.96082 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.59806 2 ALA 3 ALA 5 -1.07599 3 ALA 3 ALA 6 -0.51282 4 ALA 4 ALA 6 -1.47941 5 ALA 4 ALA 7 -0.99544 6 ALA 5 ALA 7 -1.60296 7 ALA 5 ALA 8 -0.69307 8 ALA 6 ALA 8 -1.23919 9 ALA 6 ALA 9 -0.55018 10 ALA 7 ALA 9 -1.35847 11 ALA 7 ALA 10 -0.52793 12 ALA 8 ALA 10 -0.93908 13 ALA 14 ALA 18 -0.31719 14 ALA 15 ALA 17 -0.56890 15 ALA 17 ALA 19 -1.19733 16 ALA 17 ALA 20 -0.31059 17 ALA 18 ALA 20 -0.96082 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 7 ALA 11 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 D 12 20 ALA 9 ALA 11 21 ALA 10 D 12 22 ALA 11 ALA 13 23 ALA 14 ALA 16 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.4254201379857 VDW energy between peptide-group centers: -22.4577732225186 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.07976 2 ALA 2 ALA 5 -0.43153 3 ALA 3 ALA 5 -1.34392 4 ALA 3 ALA 6 -0.71752 5 ALA 4 ALA 6 -1.25110 6 ALA 4 ALA 7 -0.86041 7 ALA 5 ALA 7 -1.54122 8 ALA 5 ALA 8 -0.66009 9 ALA 6 ALA 8 -1.21403 10 ALA 7 ALA 9 -0.79200 11 ALA 7 ALA 10 -0.30430 12 ALA 8 ALA 10 -1.07231 13 ALA 16 ALA 18 -0.53996 14 ALA 17 ALA 19 -0.96008 15 ALA 17 ALA 20 -0.60799 16 ALA 18 ALA 20 -1.67139 17 ALA 19 ALA 21 -0.51940 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.07976 2 ALA 2 ALA 5 -0.43153 3 ALA 3 ALA 5 -1.34392 4 ALA 3 ALA 6 -0.71752 5 ALA 4 ALA 6 -1.25110 6 ALA 4 ALA 7 -0.86041 7 ALA 5 ALA 7 -1.54122 8 ALA 5 ALA 8 -0.66009 9 ALA 6 ALA 8 -1.21403 10 ALA 7 ALA 9 -0.79200 11 ALA 7 ALA 10 -0.30430 12 ALA 8 ALA 10 -1.07231 13 ALA 16 ALA 18 -0.53996 14 ALA 17 ALA 19 -0.96008 15 ALA 17 ALA 20 -0.60799 16 ALA 18 ALA 20 -1.67139 17 ALA 19 ALA 21 -0.51940 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.7702296049893 VDW energy between peptide-group centers: -24.1993580444464 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.98258 2 ALA 2 ALA 5 -0.44426 3 ALA 3 ALA 5 -1.26632 4 ALA 3 ALA 6 -0.54076 5 ALA 4 ALA 6 -1.11541 6 ALA 4 ALA 7 -0.48170 7 ALA 5 ALA 7 -1.31007 8 ALA 5 ALA 8 -0.47008 9 ALA 6 ALA 8 -1.12538 10 ALA 6 ALA 9 -0.34534 11 ALA 7 ALA 9 -1.08368 12 ALA 8 ALA 10 -0.89984 13 ALA 14 ALA 17 -0.30504 14 ALA 14 ALA 18 -0.42344 15 ALA 15 ALA 17 -0.69385 16 ALA 17 ALA 19 -1.40290 17 ALA 17 ALA 20 -0.59040 18 ALA 18 ALA 20 -1.10036 19 ALA 18 ALA 21 -0.37955 20 ALA 19 ALA 21 -0.73225 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.98258 2 ALA 2 ALA 5 -0.44426 3 ALA 3 ALA 5 -1.26632 4 ALA 3 ALA 6 -0.54076 5 ALA 4 ALA 6 -1.11541 6 ALA 4 ALA 7 -0.48170 7 ALA 5 ALA 7 -1.31007 8 ALA 5 ALA 8 -0.47008 9 ALA 6 ALA 8 -1.12538 10 ALA 6 ALA 9 -0.34534 11 ALA 7 ALA 9 -1.08368 12 ALA 8 ALA 10 -0.89984 13 ALA 14 ALA 18 -0.42344 14 ALA 15 ALA 17 -0.69385 15 ALA 17 ALA 19 -1.40290 16 ALA 17 ALA 20 -0.59040 17 ALA 18 ALA 20 -1.10036 18 ALA 18 ALA 21 -0.37955 19 ALA 19 ALA 21 -0.73225 Helix 1 1 10 UNRES seq: helix 2 11 Velocities reset to random values, time 5755.98 Momenta zeroed out, time 5755.98 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 7 ALA 11 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 15 ALA 19 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.4836996486583 VDW energy between peptide-group centers: -23.7566508185331 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.10625 2 ALA 2 ALA 5 -0.47439 3 ALA 3 ALA 5 -1.21176 4 ALA 3 ALA 6 -0.47680 5 ALA 4 ALA 6 -1.22895 6 ALA 4 ALA 7 -0.48225 7 ALA 5 ALA 7 -1.34098 8 ALA 5 ALA 8 -0.49645 9 ALA 6 ALA 8 -1.10547 10 ALA 6 ALA 9 -0.61987 11 ALA 7 ALA 9 -1.31852 12 ALA 8 ALA 10 -0.65850 13 ALA 14 ALA 18 -0.38102 14 ALA 15 ALA 18 -0.36029 15 ALA 17 ALA 19 -1.17189 16 ALA 17 ALA 20 -0.65991 17 ALA 18 ALA 20 -1.31619 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.10625 2 ALA 2 ALA 5 -0.47439 3 ALA 3 ALA 5 -1.21176 4 ALA 3 ALA 6 -0.47680 5 ALA 4 ALA 6 -1.22895 6 ALA 4 ALA 7 -0.48225 7 ALA 5 ALA 7 -1.34098 8 ALA 5 ALA 8 -0.49645 9 ALA 6 ALA 8 -1.10547 10 ALA 6 ALA 9 -0.61987 11 ALA 7 ALA 9 -1.31852 12 ALA 8 ALA 10 -0.65850 13 ALA 14 ALA 18 -0.38102 14 ALA 17 ALA 19 -1.17189 15 ALA 17 ALA 20 -0.65991 16 ALA 18 ALA 20 -1.31619 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 D 12 19 ALA 9 ALA 11 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 15 ALA 19 28 ALA 16 ALA 18 29 ALA 16 ALA 19 30 ALA 17 ALA 19 31 ALA 17 ALA 20 32 ALA 18 ALA 20 33 ALA 18 ALA 21 34 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.0137673092377 VDW energy between peptide-group centers: -24.1344225894835 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.88722 2 ALA 3 ALA 5 -0.87045 3 ALA 4 ALA 6 -0.92706 4 ALA 4 ALA 7 -0.44057 5 ALA 5 ALA 7 -1.41586 6 ALA 5 ALA 8 -0.97483 7 ALA 6 ALA 8 -1.44680 8 ALA 6 ALA 9 -0.60780 9 ALA 7 ALA 9 -0.99171 10 ALA 8 ALA 10 -0.79563 11 ALA 15 ALA 17 -0.63701 12 ALA 15 ALA 18 -0.39499 13 ALA 17 ALA 19 -1.38412 14 ALA 17 ALA 20 -0.68115 15 ALA 18 ALA 20 -1.11669 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.88722 2 ALA 3 ALA 5 -0.87045 3 ALA 4 ALA 6 -0.92706 4 ALA 4 ALA 7 -0.44057 5 ALA 5 ALA 7 -1.41586 6 ALA 5 ALA 8 -0.97483 7 ALA 6 ALA 8 -1.44680 8 ALA 6 ALA 9 -0.60780 9 ALA 7 ALA 9 -0.99171 10 ALA 8 ALA 10 -0.79563 11 ALA 15 ALA 17 -0.63701 12 ALA 15 ALA 18 -0.39499 13 ALA 17 ALA 19 -1.38412 14 ALA 17 ALA 20 -0.68115 15 ALA 18 ALA 20 -1.11669 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 7 ALA 11 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 D 12 ALA 14 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.8935645125654 VDW energy between peptide-group centers: -21.8692749522055 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.07690 2 ALA 2 ALA 5 -0.31158 3 ALA 3 ALA 5 -0.97581 4 ALA 3 ALA 6 -0.30413 5 ALA 4 ALA 6 -1.20892 6 ALA 4 ALA 7 -0.64338 7 ALA 5 ALA 7 -1.52104 8 ALA 5 ALA 8 -0.60116 9 ALA 6 ALA 8 -1.24019 10 ALA 7 ALA 9 -1.00976 11 ALA 8 ALA 10 -0.64105 12 ALA 17 ALA 19 -0.89423 13 ALA 17 ALA 20 -0.36694 14 ALA 18 ALA 20 -0.83226 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.07690 2 ALA 2 ALA 5 -0.31158 3 ALA 3 ALA 5 -0.97581 4 ALA 3 ALA 6 -0.30413 5 ALA 4 ALA 6 -1.20892 6 ALA 4 ALA 7 -0.64338 7 ALA 5 ALA 7 -1.52104 8 ALA 5 ALA 8 -0.60116 9 ALA 6 ALA 8 -1.24019 10 ALA 7 ALA 9 -1.00976 11 ALA 8 ALA 10 -0.64105 12 ALA 17 ALA 19 -0.89423 13 ALA 17 ALA 20 -0.36694 14 ALA 18 ALA 20 -0.83226 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.1076071794757 VDW energy between peptide-group centers: -22.7677424543930 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.01817 2 ALA 2 ALA 5 -0.39313 3 ALA 3 ALA 5 -1.19052 4 ALA 3 ALA 6 -0.56424 5 ALA 4 ALA 6 -1.11293 6 ALA 4 ALA 7 -0.49208 7 ALA 5 ALA 7 -1.23330 8 ALA 5 ALA 8 -0.34153 9 ALA 6 ALA 8 -0.80926 10 ALA 7 ALA 9 -0.50546 11 ALA 8 ALA 10 -0.80381 12 ALA 14 ALA 17 -0.31649 13 ALA 14 ALA 18 -0.39385 14 ALA 15 ALA 17 -0.54873 15 ALA 17 ALA 19 -0.88280 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.01817 2 ALA 2 ALA 5 -0.39313 3 ALA 3 ALA 5 -1.19052 4 ALA 3 ALA 6 -0.56424 5 ALA 4 ALA 6 -1.11293 6 ALA 4 ALA 7 -0.49208 7 ALA 5 ALA 7 -1.23330 8 ALA 5 ALA 8 -0.34153 9 ALA 6 ALA 8 -0.80926 10 ALA 7 ALA 9 -0.50546 11 ALA 8 ALA 10 -0.80381 12 ALA 14 ALA 18 -0.39385 13 ALA 15 ALA 17 -0.54873 14 ALA 17 ALA 19 -0.88280 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 7 ALA 11 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 17 ALA 19 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.6756350543730 VDW energy between peptide-group centers: -19.7036036304685 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.68203 2 ALA 3 ALA 5 -1.24419 3 ALA 3 ALA 6 -0.57806 4 ALA 4 ALA 6 -1.20052 5 ALA 4 ALA 7 -0.63321 6 ALA 5 ALA 7 -1.35712 7 ALA 5 ALA 8 -0.98475 8 ALA 6 ALA 8 -2.06063 9 ALA 6 ALA 9 -0.59081 10 ALA 7 ALA 9 -0.99204 11 ALA 8 ALA 10 -0.74814 12 ALA 14 ALA 18 -0.32662 13 ALA 15 ALA 17 -0.51408 14 ALA 15 ALA 18 -0.32519 15 ALA 17 ALA 19 -0.60879 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.68203 2 ALA 3 ALA 5 -1.24419 3 ALA 3 ALA 6 -0.57806 4 ALA 4 ALA 6 -1.20052 5 ALA 4 ALA 7 -0.63321 6 ALA 5 ALA 7 -1.35712 7 ALA 5 ALA 8 -0.98475 8 ALA 6 ALA 8 -2.06063 9 ALA 6 ALA 9 -0.59081 10 ALA 7 ALA 9 -0.99204 11 ALA 8 ALA 10 -0.74814 12 ALA 14 ALA 18 -0.32662 13 ALA 15 ALA 17 -0.51408 14 ALA 17 ALA 19 -0.60879 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 7 ALA 11 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 9 ALA 11 21 D 12 ALA 14 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 17 ALA 19 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.0875607855712 VDW energy between peptide-group centers: -21.3731382417732 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.61876 2 ALA 3 ALA 5 -1.41508 3 ALA 3 ALA 6 -0.53454 4 ALA 4 ALA 6 -1.23451 5 ALA 4 ALA 7 -0.63792 6 ALA 5 ALA 7 -1.42413 7 ALA 5 ALA 8 -0.54634 8 ALA 6 ALA 8 -1.09362 9 ALA 6 ALA 9 -0.60890 10 ALA 7 ALA 9 -1.47018 11 ALA 7 ALA 10 -0.55303 12 ALA 8 ALA 10 -0.90076 13 ALA 15 ALA 18 -0.31303 14 ALA 17 ALA 19 -0.53542 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.61876 2 ALA 3 ALA 5 -1.41508 3 ALA 3 ALA 6 -0.53454 4 ALA 4 ALA 6 -1.23451 5 ALA 4 ALA 7 -0.63792 6 ALA 5 ALA 7 -1.42413 7 ALA 5 ALA 8 -0.54634 8 ALA 6 ALA 8 -1.09362 9 ALA 6 ALA 9 -0.60890 10 ALA 7 ALA 9 -1.47018 11 ALA 7 ALA 10 -0.55303 12 ALA 8 ALA 10 -0.90076 13 ALA 15 ALA 18 -0.31303 14 ALA 17 ALA 19 -0.53542 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 7 ALA 11 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 D 12 ALA 14 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.5752878424995 VDW energy between peptide-group centers: -22.5846974196171 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.62440 2 ALA 3 ALA 5 -1.33757 3 ALA 3 ALA 6 -0.68353 4 ALA 4 ALA 6 -1.25896 5 ALA 4 ALA 7 -0.65650 6 ALA 5 ALA 7 -1.46028 7 ALA 5 ALA 8 -0.42510 8 ALA 6 ALA 8 -1.13752 9 ALA 6 ALA 9 -0.53659 10 ALA 7 ALA 9 -1.31753 11 ALA 7 ALA 10 -0.41078 12 ALA 8 ALA 10 -0.77228 13 ALA 17 ALA 19 -0.76717 14 ALA 18 ALA 20 -0.86558 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.62440 2 ALA 3 ALA 5 -1.33757 3 ALA 3 ALA 6 -0.68353 4 ALA 4 ALA 6 -1.25896 5 ALA 4 ALA 7 -0.65650 6 ALA 5 ALA 7 -1.46028 7 ALA 5 ALA 8 -0.42510 8 ALA 6 ALA 8 -1.13752 9 ALA 6 ALA 9 -0.53659 10 ALA 7 ALA 9 -1.31753 11 ALA 7 ALA 10 -0.41078 12 ALA 8 ALA 10 -0.77228 13 ALA 17 ALA 19 -0.76717 14 ALA 18 ALA 20 -0.86558 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 7 ALA 11 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.4381304543362 VDW energy between peptide-group centers: -22.9157837612238 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.65101 2 ALA 3 ALA 5 -1.20511 3 ALA 3 ALA 6 -0.39831 4 ALA 4 ALA 6 -0.86564 5 ALA 4 ALA 7 -0.36056 6 ALA 5 ALA 7 -1.14510 7 ALA 5 ALA 8 -0.40232 8 ALA 6 ALA 8 -0.95976 9 ALA 6 ALA 9 -0.38633 10 ALA 7 ALA 9 -1.06084 11 ALA 8 ALA 10 -0.58814 12 ALA 17 ALA 19 -1.21338 13 ALA 17 ALA 20 -0.42417 14 ALA 18 ALA 20 -0.91964 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.65101 2 ALA 3 ALA 5 -1.20511 3 ALA 3 ALA 6 -0.39831 4 ALA 4 ALA 6 -0.86564 5 ALA 4 ALA 7 -0.36056 6 ALA 5 ALA 7 -1.14510 7 ALA 5 ALA 8 -0.40232 8 ALA 6 ALA 8 -0.95976 9 ALA 6 ALA 9 -0.38633 10 ALA 7 ALA 9 -1.06084 11 ALA 8 ALA 10 -0.58814 12 ALA 17 ALA 19 -1.21338 13 ALA 17 ALA 20 -0.42417 14 ALA 18 ALA 20 -0.91964 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 17 ALA 21 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.8999337020344 VDW energy between peptide-group centers: -20.1424504411687 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.83375 2 ALA 4 ALA 6 -0.82858 3 ALA 4 ALA 7 -0.41217 4 ALA 5 ALA 7 -1.45967 5 ALA 5 ALA 8 -1.16783 6 ALA 6 ALA 8 -1.75711 7 ALA 6 ALA 9 -0.95868 8 ALA 7 ALA 9 -1.37605 9 ALA 8 ALA 10 -0.88377 10 ALA 15 ALA 17 -0.62618 11 ALA 17 ALA 19 -1.41888 12 ALA 17 ALA 20 -0.95723 13 ALA 18 ALA 20 -1.28776 14 ALA 19 ALA 21 -0.62198 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.83375 2 ALA 4 ALA 6 -0.82858 3 ALA 4 ALA 7 -0.41217 4 ALA 5 ALA 7 -1.45967 5 ALA 5 ALA 8 -1.16783 6 ALA 6 ALA 8 -1.75711 7 ALA 6 ALA 9 -0.95868 8 ALA 7 ALA 9 -1.37605 9 ALA 8 ALA 10 -0.88377 10 ALA 15 ALA 17 -0.62618 11 ALA 17 ALA 19 -1.41888 12 ALA 17 ALA 20 -0.95723 13 ALA 18 ALA 20 -1.28776 14 ALA 19 ALA 21 -0.62198 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.5923071640498 VDW energy between peptide-group centers: -22.6693202738307 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.53067 2 ALA 3 ALA 5 -0.67170 3 ALA 3 ALA 6 -0.35146 4 ALA 4 ALA 6 -1.40295 5 ALA 4 ALA 7 -0.39770 6 ALA 5 ALA 7 -0.86001 7 ALA 5 ALA 8 -0.40466 8 ALA 6 ALA 8 -1.63252 9 ALA 6 ALA 9 -0.37078 10 ALA 7 ALA 9 -0.85548 11 ALA 8 ALA 10 -0.81668 12 ALA 14 ALA 18 -0.35104 13 ALA 15 ALA 17 -0.70380 14 ALA 15 ALA 18 -0.42115 15 ALA 17 ALA 19 -1.20150 16 ALA 17 ALA 20 -0.45255 17 ALA 18 ALA 20 -1.46567 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.53067 2 ALA 3 ALA 5 -0.67170 3 ALA 3 ALA 6 -0.35146 4 ALA 4 ALA 6 -1.40295 5 ALA 4 ALA 7 -0.39770 6 ALA 5 ALA 7 -0.86001 7 ALA 5 ALA 8 -0.40466 8 ALA 6 ALA 8 -1.63252 9 ALA 6 ALA 9 -0.37078 10 ALA 7 ALA 9 -0.85548 11 ALA 8 ALA 10 -0.81668 12 ALA 14 ALA 18 -0.35104 13 ALA 15 ALA 17 -0.70380 14 ALA 15 ALA 18 -0.42115 15 ALA 17 ALA 19 -1.20150 16 ALA 17 ALA 20 -0.45255 17 ALA 18 ALA 20 -1.46567 Helix 1 3 10 UNRES seq: helix 4 11 Velocities reset to random values, time 5855.69 Momenta zeroed out, time 5855.69 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 9 ALA 11 18 D 12 ALA 14 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.9696518683775 VDW energy between peptide-group centers: -23.6394224625391 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.57629 2 ALA 3 ALA 5 -1.59142 3 ALA 3 ALA 6 -0.69395 4 ALA 4 ALA 6 -1.08496 5 ALA 4 ALA 7 -0.72903 6 ALA 5 ALA 7 -1.69875 7 ALA 6 ALA 8 -0.51265 8 ALA 7 ALA 9 -1.25721 9 ALA 14 ALA 17 -0.34907 10 ALA 14 ALA 18 -0.70206 11 ALA 15 ALA 17 -0.89804 12 ALA 15 ALA 18 -0.31232 13 ALA 17 ALA 19 -1.07254 14 ALA 19 ALA 21 -0.72631 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.57629 2 ALA 3 ALA 5 -1.59142 3 ALA 3 ALA 6 -0.69395 4 ALA 4 ALA 6 -1.08496 5 ALA 4 ALA 7 -0.72903 6 ALA 5 ALA 7 -1.69875 7 ALA 6 ALA 8 -0.51265 8 ALA 7 ALA 9 -1.25721 9 ALA 14 ALA 18 -0.70206 10 ALA 15 ALA 17 -0.89804 11 ALA 17 ALA 19 -1.07254 12 ALA 19 ALA 21 -0.72631 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 4 ALA 18 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.9442737048276 VDW energy between peptide-group centers: -24.4443080362771 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.53757 2 ALA 3 ALA 6 -0.75487 3 ALA 4 ALA 6 -1.10259 4 ALA 4 ALA 7 -0.70323 5 ALA 5 ALA 7 -1.57799 6 ALA 5 ALA 8 -0.64897 7 ALA 6 ALA 8 -0.92639 8 ALA 7 ALA 9 -0.77458 9 ALA 8 ALA 10 -0.57680 10 ALA 14 ALA 18 -0.33464 11 ALA 15 ALA 17 -0.73986 12 ALA 15 ALA 18 -0.39187 13 ALA 17 ALA 19 -1.38578 14 ALA 18 ALA 20 -0.65704 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.53757 2 ALA 3 ALA 6 -0.75487 3 ALA 4 ALA 6 -1.10259 4 ALA 4 ALA 7 -0.70323 5 ALA 5 ALA 7 -1.57799 6 ALA 5 ALA 8 -0.64897 7 ALA 6 ALA 8 -0.92639 8 ALA 7 ALA 9 -0.77458 9 ALA 8 ALA 10 -0.57680 10 ALA 14 ALA 18 -0.33464 11 ALA 15 ALA 17 -0.73986 12 ALA 15 ALA 18 -0.39187 13 ALA 17 ALA 19 -1.38578 14 ALA 18 ALA 20 -0.65704 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 4 ALA 18 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 7 ALA 11 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 D 12 20 ALA 9 ALA 11 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.3506533385421 VDW energy between peptide-group centers: -23.3749317843041 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.03047 2 ALA 4 ALA 6 -0.91815 3 ALA 4 ALA 7 -0.39169 4 ALA 5 ALA 7 -1.34883 5 ALA 5 ALA 8 -0.84352 6 ALA 6 ALA 8 -1.38703 7 ALA 6 ALA 9 -0.70533 8 ALA 7 ALA 9 -1.15129 9 ALA 7 ALA 10 -0.39273 10 ALA 8 ALA 10 -1.00061 11 ALA 17 ALA 19 -1.56085 12 ALA 17 ALA 20 -0.62854 13 ALA 18 ALA 20 -1.07944 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.03047 2 ALA 4 ALA 6 -0.91815 3 ALA 4 ALA 7 -0.39169 4 ALA 5 ALA 7 -1.34883 5 ALA 5 ALA 8 -0.84352 6 ALA 6 ALA 8 -1.38703 7 ALA 6 ALA 9 -0.70533 8 ALA 7 ALA 9 -1.15129 9 ALA 7 ALA 10 -0.39273 10 ALA 8 ALA 10 -1.00061 11 ALA 17 ALA 19 -1.56085 12 ALA 17 ALA 20 -0.62854 13 ALA 18 ALA 20 -1.07944 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 18 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 7 ALA 11 15 ALA 7 D 12 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 D 12 19 ALA 9 ALA 11 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.1730782482023 VDW energy between peptide-group centers: -23.1876824172609 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.93218 2 ALA 4 ALA 6 -0.77155 3 ALA 5 ALA 7 -1.29354 4 ALA 5 ALA 8 -0.30155 5 ALA 6 ALA 8 -0.87583 6 ALA 6 ALA 9 -0.40565 7 ALA 7 ALA 9 -1.35820 8 ALA 8 ALA 10 -0.54742 9 ALA 17 ALA 19 -1.05307 10 ALA 17 ALA 20 -0.55354 11 ALA 18 ALA 20 -1.56298 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.93218 2 ALA 4 ALA 6 -0.77155 3 ALA 5 ALA 7 -1.29354 4 ALA 5 ALA 8 -0.30155 5 ALA 6 ALA 8 -0.87583 6 ALA 6 ALA 9 -0.40565 7 ALA 7 ALA 9 -1.35820 8 ALA 8 ALA 10 -0.54742 9 ALA 17 ALA 19 -1.05307 10 ALA 17 ALA 20 -0.55354 11 ALA 18 ALA 20 -1.56298 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 7 D 12 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 D 12 20 ALA 9 ALA 11 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.9613215395774 VDW energy between peptide-group centers: -20.6829199623085 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.10043 2 ALA 3 ALA 6 -0.91592 3 ALA 4 ALA 6 -1.95743 4 ALA 4 ALA 7 -0.84199 5 ALA 5 ALA 7 -1.26271 6 ALA 5 ALA 8 -0.45162 7 ALA 6 ALA 8 -1.43707 8 ALA 6 ALA 9 -0.52185 9 ALA 7 ALA 9 -1.39471 10 ALA 8 ALA 10 -0.57401 11 ALA 15 ALA 17 -0.50544 12 ALA 17 ALA 19 -0.73721 13 ALA 18 ALA 20 -1.11431 14 ALA 19 ALA 21 -0.57361 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.10043 2 ALA 3 ALA 6 -0.91592 3 ALA 4 ALA 6 -1.95743 4 ALA 4 ALA 7 -0.84199 5 ALA 5 ALA 7 -1.26271 6 ALA 5 ALA 8 -0.45162 7 ALA 6 ALA 8 -1.43707 8 ALA 6 ALA 9 -0.52185 9 ALA 7 ALA 9 -1.39471 10 ALA 8 ALA 10 -0.57401 11 ALA 15 ALA 17 -0.50544 12 ALA 17 ALA 19 -0.73721 13 ALA 18 ALA 20 -1.11431 14 ALA 19 ALA 21 -0.57361 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 4 D 12 9 ALA 4 ALA 13 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 6 ALA 10 16 ALA 7 ALA 9 17 ALA 7 ALA 10 18 ALA 7 ALA 11 19 ALA 7 D 12 20 ALA 8 ALA 10 21 ALA 8 ALA 11 22 ALA 8 D 12 23 ALA 9 ALA 11 24 ALA 13 ALA 15 25 ALA 14 ALA 16 26 ALA 14 ALA 17 27 ALA 14 ALA 18 28 ALA 15 ALA 17 29 ALA 15 ALA 18 30 ALA 15 ALA 19 31 ALA 16 ALA 18 32 ALA 16 ALA 19 33 ALA 17 ALA 19 34 ALA 17 ALA 20 35 ALA 18 ALA 20 36 ALA 18 ALA 21 37 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -19.4956215301747 VDW energy between peptide-group centers: -24.5952292662917 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.13701 2 ALA 3 ALA 6 -0.52414 3 ALA 4 ALA 6 -1.11283 4 ALA 4 ALA 7 -0.71512 5 ALA 5 ALA 7 -1.42534 6 ALA 5 ALA 8 -0.78487 7 ALA 6 ALA 8 -1.06944 8 ALA 6 ALA 9 -0.55687 9 ALA 7 ALA 9 -1.15095 10 ALA 7 ALA 10 -0.43051 11 ALA 8 ALA 10 -0.87772 12 ALA 14 ALA 18 -0.50839 13 ALA 15 ALA 17 -0.78126 14 ALA 15 ALA 18 -0.42639 15 ALA 17 ALA 19 -2.06113 16 ALA 17 ALA 20 -0.72322 17 ALA 18 ALA 20 -1.15817 18 ALA 19 ALA 21 -0.74793 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.13701 2 ALA 3 ALA 6 -0.52414 3 ALA 4 ALA 6 -1.11283 4 ALA 4 ALA 7 -0.71512 5 ALA 5 ALA 7 -1.42534 6 ALA 5 ALA 8 -0.78487 7 ALA 6 ALA 8 -1.06944 8 ALA 6 ALA 9 -0.55687 9 ALA 7 ALA 9 -1.15095 10 ALA 7 ALA 10 -0.43051 11 ALA 8 ALA 10 -0.87772 12 ALA 14 ALA 18 -0.50839 13 ALA 15 ALA 17 -0.78126 14 ALA 17 ALA 19 -2.06113 15 ALA 17 ALA 20 -0.72322 16 ALA 18 ALA 20 -1.15817 17 ALA 19 ALA 21 -0.74793 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 7 ALA 11 17 ALA 7 D 12 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 8 D 12 21 ALA 9 ALA 11 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 14 ALA 18 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 15 ALA 19 29 ALA 16 ALA 18 30 ALA 16 ALA 19 31 ALA 17 ALA 19 32 ALA 17 ALA 20 33 ALA 18 ALA 20 34 ALA 18 ALA 21 35 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.5261303409289 VDW energy between peptide-group centers: -24.4961047036856 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.53538 2 ALA 3 ALA 5 -0.78376 3 ALA 3 ALA 6 -0.33104 4 ALA 4 ALA 6 -1.24681 5 ALA 4 ALA 7 -0.56731 6 ALA 5 ALA 7 -1.27302 7 ALA 5 ALA 8 -0.58378 8 ALA 6 ALA 8 -1.27197 9 ALA 6 ALA 9 -0.67249 10 ALA 7 ALA 9 -1.42714 11 ALA 7 ALA 10 -0.66151 12 ALA 8 ALA 10 -1.20647 13 ALA 14 ALA 18 -0.41407 14 ALA 15 ALA 17 -0.90666 15 ALA 15 ALA 18 -0.35249 16 ALA 17 ALA 19 -1.62306 17 ALA 18 ALA 20 -0.56072 18 ALA 19 ALA 21 -1.15356 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.53538 2 ALA 3 ALA 5 -0.78376 3 ALA 3 ALA 6 -0.33104 4 ALA 4 ALA 6 -1.24681 5 ALA 4 ALA 7 -0.56731 6 ALA 5 ALA 7 -1.27302 7 ALA 5 ALA 8 -0.58378 8 ALA 6 ALA 8 -1.27197 9 ALA 6 ALA 9 -0.67249 10 ALA 7 ALA 9 -1.42714 11 ALA 7 ALA 10 -0.66151 12 ALA 8 ALA 10 -1.20647 13 ALA 14 ALA 18 -0.41407 14 ALA 15 ALA 17 -0.90666 15 ALA 17 ALA 19 -1.62306 16 ALA 18 ALA 20 -0.56072 17 ALA 19 ALA 21 -1.15356 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 7 ALA 11 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.2438717860609 VDW energy between peptide-group centers: -24.0534945722239 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.65611 2 ALA 3 ALA 5 -1.36593 3 ALA 3 ALA 6 -0.69100 4 ALA 4 ALA 6 -1.26760 5 ALA 4 ALA 7 -0.62157 6 ALA 5 ALA 7 -1.31659 7 ALA 6 ALA 8 -0.76292 8 ALA 7 ALA 9 -1.28129 9 ALA 8 ALA 10 -0.58367 10 ALA 14 ALA 18 -0.51585 11 ALA 15 ALA 17 -0.94928 12 ALA 15 ALA 18 -0.49827 13 ALA 17 ALA 19 -0.73403 14 ALA 17 ALA 20 -0.31467 15 ALA 18 ALA 20 -1.25610 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.65611 2 ALA 3 ALA 5 -1.36593 3 ALA 3 ALA 6 -0.69100 4 ALA 4 ALA 6 -1.26760 5 ALA 4 ALA 7 -0.62157 6 ALA 5 ALA 7 -1.31659 7 ALA 6 ALA 8 -0.76292 8 ALA 7 ALA 9 -1.28129 9 ALA 8 ALA 10 -0.58367 10 ALA 14 ALA 18 -0.51585 11 ALA 15 ALA 17 -0.94928 12 ALA 17 ALA 19 -0.73403 13 ALA 17 ALA 20 -0.31467 14 ALA 18 ALA 20 -1.25610 Helix 1 2 8 UNRES seq: helix 3 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 14 ALA 18 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 18 ALA 20 25 ALA 18 ALA 21 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.0972561258515 VDW energy between peptide-group centers: -22.4666080796047 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.73607 2 ALA 3 ALA 5 -1.13920 3 ALA 3 ALA 6 -0.53067 4 ALA 4 ALA 6 -1.23066 5 ALA 4 ALA 7 -0.44862 6 ALA 5 ALA 7 -1.08269 7 ALA 5 ALA 8 -0.38591 8 ALA 6 ALA 8 -1.09297 9 ALA 7 ALA 9 -0.77821 10 ALA 8 ALA 10 -0.60513 11 ALA 14 ALA 17 -0.30680 12 ALA 15 ALA 17 -0.77649 13 ALA 17 ALA 19 -1.19502 14 ALA 18 ALA 20 -0.89543 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.73607 2 ALA 3 ALA 5 -1.13920 3 ALA 3 ALA 6 -0.53067 4 ALA 4 ALA 6 -1.23066 5 ALA 4 ALA 7 -0.44862 6 ALA 5 ALA 7 -1.08269 7 ALA 5 ALA 8 -0.38591 8 ALA 6 ALA 8 -1.09297 9 ALA 7 ALA 9 -0.77821 10 ALA 8 ALA 10 -0.60513 11 ALA 14 ALA 17 -0.30680 12 ALA 15 ALA 17 -0.77649 13 ALA 17 ALA 19 -1.19502 14 ALA 18 ALA 20 -0.89543 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.0758086806537 VDW energy between peptide-group centers: -21.1901862974788 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.67948 2 ALA 3 ALA 5 -1.24507 3 ALA 3 ALA 6 -0.53070 4 ALA 4 ALA 6 -1.25760 5 ALA 4 ALA 7 -0.57282 6 ALA 5 ALA 7 -1.39174 7 ALA 5 ALA 8 -1.05554 8 ALA 6 ALA 8 -1.77977 9 ALA 6 ALA 9 -0.48344 10 ALA 7 ALA 9 -0.93836 11 ALA 8 ALA 10 -0.69732 12 ALA 14 ALA 18 -0.37894 13 ALA 15 ALA 17 -0.52994 14 ALA 15 ALA 18 -0.30515 15 ALA 17 ALA 19 -0.96080 16 ALA 17 ALA 20 -0.54939 17 ALA 18 ALA 20 -1.30419 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.67948 2 ALA 3 ALA 5 -1.24507 3 ALA 3 ALA 6 -0.53070 4 ALA 4 ALA 6 -1.25760 5 ALA 4 ALA 7 -0.57282 6 ALA 5 ALA 7 -1.39174 7 ALA 5 ALA 8 -1.05554 8 ALA 6 ALA 8 -1.77977 9 ALA 6 ALA 9 -0.48344 10 ALA 7 ALA 9 -0.93836 11 ALA 8 ALA 10 -0.69732 12 ALA 14 ALA 18 -0.37894 13 ALA 15 ALA 17 -0.52994 14 ALA 17 ALA 19 -0.96080 15 ALA 17 ALA 20 -0.54939 16 ALA 18 ALA 20 -1.30419 Helix 1 2 10 UNRES seq: helix 3 11 Velocities reset to random values, time 5954.32 Momenta zeroed out, time 5954.32 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 8 D 12 16 ALA 8 ALA 13 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.5606308924548 VDW energy between peptide-group centers: -23.8341522898827 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.80262 2 ALA 2 ALA 5 -0.34160 3 ALA 3 ALA 5 -1.31725 4 ALA 3 ALA 6 -0.40172 5 ALA 4 ALA 6 -0.91892 6 ALA 4 ALA 7 -0.47139 7 ALA 5 ALA 7 -1.27789 8 ALA 5 ALA 8 -0.50491 9 ALA 6 ALA 8 -1.00902 10 ALA 6 ALA 9 -0.32772 11 ALA 7 ALA 9 -1.02590 12 ALA 14 ALA 18 -0.38909 13 ALA 15 ALA 17 -0.70244 14 ALA 15 ALA 18 -0.32352 15 ALA 17 ALA 19 -1.42670 16 ALA 18 ALA 20 -0.50504 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.80262 2 ALA 2 ALA 5 -0.34160 3 ALA 3 ALA 5 -1.31725 4 ALA 3 ALA 6 -0.40172 5 ALA 4 ALA 6 -0.91892 6 ALA 4 ALA 7 -0.47139 7 ALA 5 ALA 7 -1.27789 8 ALA 5 ALA 8 -0.50491 9 ALA 6 ALA 8 -1.00902 10 ALA 6 ALA 9 -0.32772 11 ALA 7 ALA 9 -1.02590 12 ALA 14 ALA 18 -0.38909 13 ALA 15 ALA 17 -0.70244 14 ALA 17 ALA 19 -1.42670 15 ALA 18 ALA 20 -0.50504 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 D 12 19 ALA 8 ALA 13 20 ALA 9 ALA 11 21 ALA 9 D 12 22 ALA 10 D 12 23 ALA 11 ALA 13 24 D 12 ALA 14 25 ALA 13 ALA 15 26 ALA 14 ALA 16 27 ALA 14 ALA 17 28 ALA 14 ALA 18 29 ALA 15 ALA 17 30 ALA 15 ALA 18 31 ALA 16 ALA 18 32 ALA 16 ALA 19 33 ALA 17 ALA 19 34 ALA 17 ALA 20 35 ALA 18 ALA 20 36 ALA 18 ALA 21 37 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.6052064401227 VDW energy between peptide-group centers: -22.3173966327339 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.80540 2 ALA 3 ALA 5 -1.28974 3 ALA 3 ALA 6 -0.37541 4 ALA 4 ALA 6 -1.46174 5 ALA 4 ALA 7 -0.46718 6 ALA 5 ALA 7 -1.10491 7 ALA 5 ALA 8 -0.63656 8 ALA 6 ALA 8 -1.53148 9 ALA 6 ALA 9 -0.48453 10 ALA 7 ALA 9 -1.06363 11 ALA 8 ALA 10 -0.58837 12 ALA 15 ALA 17 -0.56761 13 ALA 15 ALA 18 -0.31027 14 ALA 17 ALA 19 -1.45466 15 ALA 17 ALA 20 -0.87806 16 ALA 18 ALA 20 -1.16118 17 ALA 19 ALA 21 -0.64706 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.80540 2 ALA 3 ALA 5 -1.28974 3 ALA 3 ALA 6 -0.37541 4 ALA 4 ALA 6 -1.46174 5 ALA 4 ALA 7 -0.46718 6 ALA 5 ALA 7 -1.10491 7 ALA 5 ALA 8 -0.63656 8 ALA 6 ALA 8 -1.53148 9 ALA 6 ALA 9 -0.48453 10 ALA 7 ALA 9 -1.06363 11 ALA 8 ALA 10 -0.58837 12 ALA 15 ALA 17 -0.56761 13 ALA 15 ALA 18 -0.31027 14 ALA 17 ALA 19 -1.45466 15 ALA 17 ALA 20 -0.87806 16 ALA 18 ALA 20 -1.16118 17 ALA 19 ALA 21 -0.64706 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 8 ALA 13 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 10 D 12 22 ALA 11 ALA 13 23 D 12 ALA 14 24 ALA 13 ALA 15 25 ALA 14 ALA 16 26 ALA 14 ALA 18 27 ALA 15 ALA 17 28 ALA 15 ALA 18 29 ALA 16 ALA 18 30 ALA 16 ALA 19 31 ALA 17 ALA 19 32 ALA 17 ALA 20 33 ALA 18 ALA 20 34 ALA 18 ALA 21 35 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.9298554023082 VDW energy between peptide-group centers: -23.5438428912887 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.20173 2 ALA 3 ALA 6 -0.35835 3 ALA 4 ALA 6 -0.82525 4 ALA 4 ALA 7 -0.49004 5 ALA 5 ALA 7 -1.39745 6 ALA 5 ALA 8 -0.62632 7 ALA 6 ALA 8 -1.06418 8 ALA 6 ALA 9 -0.39228 9 ALA 7 ALA 9 -1.21835 10 ALA 8 ALA 10 -0.94692 11 ALA 17 ALA 19 -1.53491 12 ALA 17 ALA 20 -0.55272 13 ALA 18 ALA 20 -1.01412 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.20173 2 ALA 3 ALA 6 -0.35835 3 ALA 4 ALA 6 -0.82525 4 ALA 4 ALA 7 -0.49004 5 ALA 5 ALA 7 -1.39745 6 ALA 5 ALA 8 -0.62632 7 ALA 6 ALA 8 -1.06418 8 ALA 6 ALA 9 -0.39228 9 ALA 7 ALA 9 -1.21835 10 ALA 8 ALA 10 -0.94692 11 ALA 17 ALA 19 -1.53491 12 ALA 17 ALA 20 -0.55272 13 ALA 18 ALA 20 -1.01412 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 8 ALA 13 19 ALA 9 ALA 11 20 ALA 10 D 12 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.8938004558543 VDW energy between peptide-group centers: -20.3640462301121 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.04187 2 ALA 2 ALA 5 -0.30264 3 ALA 3 ALA 5 -1.34105 4 ALA 3 ALA 6 -0.85330 5 ALA 4 ALA 6 -1.84100 6 ALA 4 ALA 7 -1.15515 7 ALA 5 ALA 7 -1.58580 8 ALA 5 ALA 8 -0.52796 9 ALA 6 ALA 8 -1.21945 10 ALA 6 ALA 9 -0.46718 11 ALA 7 ALA 9 -1.25499 12 ALA 7 ALA 10 -0.48035 13 ALA 8 ALA 10 -0.93815 14 ALA 16 ALA 18 -0.55459 15 ALA 17 ALA 19 -0.95879 16 ALA 17 ALA 20 -0.33048 17 ALA 18 ALA 20 -1.01651 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.04187 2 ALA 2 ALA 5 -0.30264 3 ALA 3 ALA 5 -1.34105 4 ALA 3 ALA 6 -0.85330 5 ALA 4 ALA 6 -1.84100 6 ALA 4 ALA 7 -1.15515 7 ALA 5 ALA 7 -1.58580 8 ALA 5 ALA 8 -0.52796 9 ALA 6 ALA 8 -1.21945 10 ALA 6 ALA 9 -0.46718 11 ALA 7 ALA 9 -1.25499 12 ALA 7 ALA 10 -0.48035 13 ALA 8 ALA 10 -0.93815 14 ALA 16 ALA 18 -0.55459 15 ALA 17 ALA 19 -0.95879 16 ALA 17 ALA 20 -0.33048 17 ALA 18 ALA 20 -1.01651 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 7 ALA 11 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.4389572256691 VDW energy between peptide-group centers: -23.3960256715844 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.77205 2 ALA 2 ALA 5 -0.35453 3 ALA 3 ALA 5 -1.63509 4 ALA 3 ALA 6 -0.59137 5 ALA 4 ALA 6 -1.03225 6 ALA 4 ALA 7 -0.39653 7 ALA 5 ALA 7 -1.11571 8 ALA 5 ALA 8 -0.39082 9 ALA 6 ALA 8 -0.95925 10 ALA 6 ALA 9 -0.38098 11 ALA 7 ALA 9 -1.12177 12 ALA 7 ALA 10 -0.54208 13 ALA 8 ALA 10 -1.05991 14 ALA 14 ALA 18 -0.42387 15 ALA 15 ALA 17 -0.91150 16 ALA 15 ALA 18 -0.43204 17 ALA 17 ALA 19 -1.66458 18 ALA 17 ALA 20 -0.48136 19 ALA 18 ALA 20 -1.20213 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.77205 2 ALA 2 ALA 5 -0.35453 3 ALA 3 ALA 5 -1.63509 4 ALA 3 ALA 6 -0.59137 5 ALA 4 ALA 6 -1.03225 6 ALA 4 ALA 7 -0.39653 7 ALA 5 ALA 7 -1.11571 8 ALA 5 ALA 8 -0.39082 9 ALA 6 ALA 8 -0.95925 10 ALA 6 ALA 9 -0.38098 11 ALA 7 ALA 9 -1.12177 12 ALA 7 ALA 10 -0.54208 13 ALA 8 ALA 10 -1.05991 14 ALA 14 ALA 18 -0.42387 15 ALA 15 ALA 17 -0.91150 16 ALA 15 ALA 18 -0.43204 17 ALA 17 ALA 19 -1.66458 18 ALA 17 ALA 20 -0.48136 19 ALA 18 ALA 20 -1.20213 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 D 12 20 ALA 9 ALA 11 21 ALA 11 ALA 13 22 D 12 ALA 14 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 14 ALA 17 26 ALA 14 ALA 18 27 ALA 15 ALA 17 28 ALA 15 ALA 18 29 ALA 15 ALA 19 30 ALA 16 ALA 18 31 ALA 16 ALA 19 32 ALA 17 ALA 19 33 ALA 17 ALA 20 34 ALA 18 ALA 20 35 ALA 18 ALA 21 36 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -20.9327441614075 VDW energy between peptide-group centers: -24.1641824361775 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.08898 2 ALA 2 ALA 5 -0.34792 3 ALA 3 ALA 5 -1.21143 4 ALA 3 ALA 6 -0.73637 5 ALA 4 ALA 6 -1.69570 6 ALA 4 ALA 7 -0.95987 7 ALA 5 ALA 7 -1.29151 8 ALA 5 ALA 8 -0.72159 9 ALA 6 ALA 8 -1.27058 10 ALA 6 ALA 9 -0.91552 11 ALA 7 ALA 9 -1.45450 12 ALA 7 ALA 10 -0.35415 13 ALA 8 ALA 10 -0.85967 14 ALA 14 ALA 18 -0.46597 15 ALA 15 ALA 18 -0.36922 16 ALA 17 ALA 19 -1.41848 17 ALA 17 ALA 20 -0.65039 18 ALA 18 ALA 20 -0.98509 19 ALA 19 ALA 21 -0.76611 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.08898 2 ALA 2 ALA 5 -0.34792 3 ALA 3 ALA 5 -1.21143 4 ALA 3 ALA 6 -0.73637 5 ALA 4 ALA 6 -1.69570 6 ALA 4 ALA 7 -0.95987 7 ALA 5 ALA 7 -1.29151 8 ALA 5 ALA 8 -0.72159 9 ALA 6 ALA 8 -1.27058 10 ALA 6 ALA 9 -0.91552 11 ALA 7 ALA 9 -1.45450 12 ALA 7 ALA 10 -0.35415 13 ALA 8 ALA 10 -0.85967 14 ALA 14 ALA 18 -0.46597 15 ALA 17 ALA 19 -1.41848 16 ALA 17 ALA 20 -0.65039 17 ALA 18 ALA 20 -0.98509 18 ALA 19 ALA 21 -0.76611 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.8663338089957 VDW energy between peptide-group centers: -21.9805894159005 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52070 2 ALA 3 ALA 5 -1.36267 3 ALA 3 ALA 6 -0.30537 4 ALA 4 ALA 6 -0.60804 5 ALA 4 ALA 7 -0.32220 6 ALA 5 ALA 7 -1.49926 7 ALA 5 ALA 8 -0.57413 8 ALA 6 ALA 8 -0.95609 9 ALA 6 ALA 9 -0.48255 10 ALA 7 ALA 9 -1.48671 11 ALA 8 ALA 10 -0.71517 12 ALA 15 ALA 18 -0.38771 13 ALA 16 ALA 18 -0.78968 14 ALA 16 ALA 19 -0.41986 15 ALA 17 ALA 19 -1.58572 16 ALA 17 ALA 20 -0.46449 17 ALA 18 ALA 20 -0.83988 18 ALA 19 ALA 21 -1.16325 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52070 2 ALA 3 ALA 5 -1.36267 3 ALA 3 ALA 6 -0.30537 4 ALA 4 ALA 6 -0.60804 5 ALA 4 ALA 7 -0.32220 6 ALA 5 ALA 7 -1.49926 7 ALA 5 ALA 8 -0.57413 8 ALA 6 ALA 8 -0.95609 9 ALA 6 ALA 9 -0.48255 10 ALA 7 ALA 9 -1.48671 11 ALA 8 ALA 10 -0.71517 12 ALA 15 ALA 18 -0.38771 13 ALA 16 ALA 18 -0.78968 14 ALA 16 ALA 19 -0.41986 15 ALA 17 ALA 19 -1.58572 16 ALA 17 ALA 20 -0.46449 17 ALA 18 ALA 20 -0.83988 18 ALA 19 ALA 21 -1.16325 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 14 ALA 16 17 ALA 15 ALA 17 18 ALA 15 ALA 18 19 ALA 16 ALA 18 20 ALA 16 ALA 19 21 ALA 17 ALA 19 22 ALA 17 ALA 20 23 ALA 18 ALA 20 24 ALA 18 ALA 21 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.8192135479901 VDW energy between peptide-group centers: -16.8608126927912 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.20690 2 ALA 2 ALA 5 -0.47302 3 ALA 3 ALA 5 -1.38191 4 ALA 3 ALA 6 -0.69685 5 ALA 4 ALA 6 -1.71099 6 ALA 4 ALA 7 -0.42943 7 ALA 5 ALA 7 -1.23070 8 ALA 5 ALA 8 -0.52058 9 ALA 6 ALA 8 -1.50135 10 ALA 6 ALA 9 -0.47538 11 ALA 7 ALA 9 -0.91539 12 ALA 8 ALA 10 -0.59508 13 ALA 16 ALA 18 -0.73049 14 ALA 17 ALA 19 -1.51909 15 ALA 17 ALA 20 -0.33946 16 ALA 18 ALA 20 -0.92214 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.20690 2 ALA 2 ALA 5 -0.47302 3 ALA 3 ALA 5 -1.38191 4 ALA 3 ALA 6 -0.69685 5 ALA 4 ALA 6 -1.71099 6 ALA 4 ALA 7 -0.42943 7 ALA 5 ALA 7 -1.23070 8 ALA 5 ALA 8 -0.52058 9 ALA 6 ALA 8 -1.50135 10 ALA 6 ALA 9 -0.47538 11 ALA 7 ALA 9 -0.91539 12 ALA 8 ALA 10 -0.59508 13 ALA 16 ALA 18 -0.73049 14 ALA 17 ALA 19 -1.51909 15 ALA 17 ALA 20 -0.33946 16 ALA 18 ALA 20 -0.92214 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 14 ALA 16 17 ALA 14 ALA 18 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 17 ALA 20 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.5795164935599 VDW energy between peptide-group centers: -20.8110890328384 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52390 2 ALA 3 ALA 5 -1.46610 3 ALA 3 ALA 6 -0.39352 4 ALA 4 ALA 6 -0.77243 5 ALA 4 ALA 7 -0.40425 6 ALA 5 ALA 7 -1.63706 7 ALA 5 ALA 8 -0.78354 8 ALA 6 ALA 8 -1.19387 9 ALA 6 ALA 9 -0.39486 10 ALA 7 ALA 9 -1.00764 11 ALA 17 ALA 19 -0.59715 12 ALA 18 ALA 20 -0.96500 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52390 2 ALA 3 ALA 5 -1.46610 3 ALA 3 ALA 6 -0.39352 4 ALA 4 ALA 6 -0.77243 5 ALA 4 ALA 7 -0.40425 6 ALA 5 ALA 7 -1.63706 7 ALA 5 ALA 8 -0.78354 8 ALA 6 ALA 8 -1.19387 9 ALA 6 ALA 9 -0.39486 10 ALA 7 ALA 9 -1.00764 11 ALA 17 ALA 19 -0.59715 12 ALA 18 ALA 20 -0.96500 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.3035685184838 VDW energy between peptide-group centers: -21.9436727641247 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.89033 2 ALA 2 ALA 5 -0.31230 3 ALA 3 ALA 5 -1.10235 4 ALA 3 ALA 6 -0.55535 5 ALA 4 ALA 6 -1.59143 6 ALA 4 ALA 7 -0.64790 7 ALA 5 ALA 7 -1.12992 8 ALA 5 ALA 8 -0.82088 9 ALA 6 ALA 8 -1.62742 10 ALA 6 ALA 9 -0.51769 11 ALA 7 ALA 9 -0.97492 12 ALA 15 ALA 17 -0.63852 13 ALA 15 ALA 18 -0.44153 14 ALA 17 ALA 19 -1.24810 15 ALA 17 ALA 20 -0.49859 16 ALA 18 ALA 20 -1.38201 17 ALA 18 ALA 21 -0.35394 18 ALA 19 ALA 21 -0.93264 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.89033 2 ALA 2 ALA 5 -0.31230 3 ALA 3 ALA 5 -1.10235 4 ALA 3 ALA 6 -0.55535 5 ALA 4 ALA 6 -1.59143 6 ALA 4 ALA 7 -0.64790 7 ALA 5 ALA 7 -1.12992 8 ALA 5 ALA 8 -0.82088 9 ALA 6 ALA 8 -1.62742 10 ALA 6 ALA 9 -0.51769 11 ALA 7 ALA 9 -0.97492 12 ALA 15 ALA 17 -0.63852 13 ALA 15 ALA 18 -0.44153 14 ALA 17 ALA 19 -1.24810 15 ALA 17 ALA 20 -0.49859 16 ALA 18 ALA 20 -1.38201 17 ALA 18 ALA 21 -0.35394 18 ALA 19 ALA 21 -0.93264 Helix 1 1 9 UNRES seq: helix 2 10 Velocities reset to random values, time 6051.65 Momenta zeroed out, time 6051.65 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 14 ALA 19 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 17 ALA 21 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.7727358408425 VDW energy between peptide-group centers: -25.1287121469085 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.61432 2 ALA 3 ALA 5 -1.33901 3 ALA 3 ALA 6 -0.52110 4 ALA 4 ALA 6 -1.23783 5 ALA 4 ALA 7 -0.58146 6 ALA 5 ALA 7 -1.40883 7 ALA 5 ALA 8 -0.66013 8 ALA 6 ALA 8 -1.22165 9 ALA 6 ALA 9 -0.37001 10 ALA 7 ALA 9 -0.91572 11 ALA 14 ALA 18 -0.65418 12 ALA 15 ALA 17 -0.89196 13 ALA 15 ALA 18 -0.40779 14 ALA 17 ALA 19 -1.39681 15 ALA 17 ALA 20 -0.55603 16 ALA 18 ALA 20 -0.77949 17 ALA 18 ALA 21 -0.33290 18 ALA 19 ALA 21 -0.98954 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.61432 2 ALA 3 ALA 5 -1.33901 3 ALA 3 ALA 6 -0.52110 4 ALA 4 ALA 6 -1.23783 5 ALA 4 ALA 7 -0.58146 6 ALA 5 ALA 7 -1.40883 7 ALA 5 ALA 8 -0.66013 8 ALA 6 ALA 8 -1.22165 9 ALA 6 ALA 9 -0.37001 10 ALA 7 ALA 9 -0.91572 11 ALA 14 ALA 18 -0.65418 12 ALA 15 ALA 17 -0.89196 13 ALA 17 ALA 19 -1.39681 14 ALA 17 ALA 20 -0.55603 15 ALA 18 ALA 20 -0.77949 16 ALA 18 ALA 21 -0.33290 17 ALA 19 ALA 21 -0.98954 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 10 ALA 13 20 ALA 11 ALA 13 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.9094067878195 VDW energy between peptide-group centers: -22.5142931918604 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.62440 2 ALA 3 ALA 5 -1.35356 3 ALA 3 ALA 6 -0.55635 4 ALA 4 ALA 6 -1.00057 5 ALA 4 ALA 7 -0.50478 6 ALA 5 ALA 7 -1.27056 7 ALA 5 ALA 8 -0.89558 8 ALA 6 ALA 8 -1.73482 9 ALA 6 ALA 9 -0.47489 10 ALA 7 ALA 9 -1.01453 11 ALA 14 ALA 18 -0.36588 12 ALA 15 ALA 17 -0.61514 13 ALA 15 ALA 18 -0.31259 14 ALA 17 ALA 19 -1.56094 15 ALA 17 ALA 20 -0.36309 16 ALA 18 ALA 20 -0.82173 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.62440 2 ALA 3 ALA 5 -1.35356 3 ALA 3 ALA 6 -0.55635 4 ALA 4 ALA 6 -1.00057 5 ALA 4 ALA 7 -0.50478 6 ALA 5 ALA 7 -1.27056 7 ALA 5 ALA 8 -0.89558 8 ALA 6 ALA 8 -1.73482 9 ALA 6 ALA 9 -0.47489 10 ALA 7 ALA 9 -1.01453 11 ALA 14 ALA 18 -0.36588 12 ALA 15 ALA 17 -0.61514 13 ALA 17 ALA 19 -1.56094 14 ALA 17 ALA 20 -0.36309 15 ALA 18 ALA 20 -0.82173 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 13 17 ALA 9 ALA 14 18 ALA 10 D 12 19 ALA 10 ALA 13 20 ALA 11 ALA 13 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.7356843274342 VDW energy between peptide-group centers: -22.5951642283200 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.02024 2 ALA 2 ALA 5 -0.47193 3 ALA 3 ALA 5 -1.48755 4 ALA 3 ALA 6 -0.70350 5 ALA 4 ALA 6 -1.52901 6 ALA 4 ALA 7 -0.74622 7 ALA 5 ALA 7 -1.46598 8 ALA 5 ALA 8 -0.76516 9 ALA 6 ALA 8 -1.43978 10 ALA 6 ALA 9 -0.36513 11 ALA 7 ALA 9 -0.84298 12 ALA 10 ALA 13 -0.54101 13 ALA 17 ALA 19 -0.90360 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.02024 2 ALA 2 ALA 5 -0.47193 3 ALA 3 ALA 5 -1.48755 4 ALA 3 ALA 6 -0.70350 5 ALA 4 ALA 6 -1.52901 6 ALA 4 ALA 7 -0.74622 7 ALA 5 ALA 7 -1.46598 8 ALA 5 ALA 8 -0.76516 9 ALA 6 ALA 8 -1.43978 10 ALA 6 ALA 9 -0.36513 11 ALA 7 ALA 9 -0.84298 12 ALA 10 ALA 13 -0.54101 13 ALA 17 ALA 19 -0.90360 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 ALA 13 19 ALA 9 ALA 14 20 ALA 10 D 12 21 ALA 10 ALA 13 22 ALA 11 ALA 13 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 14 ALA 18 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 16 ALA 18 29 ALA 16 ALA 19 30 ALA 17 ALA 19 31 ALA 18 ALA 20 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.1057610610729 VDW energy between peptide-group centers: -23.1523924089407 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.25288 2 ALA 2 ALA 5 -0.44840 3 ALA 3 ALA 5 -1.05383 4 ALA 3 ALA 6 -0.31560 5 ALA 4 ALA 6 -1.09707 6 ALA 4 ALA 7 -0.70567 7 ALA 5 ALA 7 -1.66352 8 ALA 5 ALA 8 -0.46250 9 ALA 6 ALA 8 -0.79376 10 ALA 6 ALA 9 -0.55092 11 ALA 7 ALA 9 -1.74065 12 ALA 7 ALA 10 -0.37640 13 ALA 8 ALA 10 -0.65968 14 ALA 15 ALA 18 -0.38632 15 ALA 16 ALA 18 -0.73739 16 ALA 17 ALA 19 -0.81456 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.25288 2 ALA 2 ALA 5 -0.44840 3 ALA 3 ALA 5 -1.05383 4 ALA 3 ALA 6 -0.31560 5 ALA 4 ALA 6 -1.09707 6 ALA 4 ALA 7 -0.70567 7 ALA 5 ALA 7 -1.66352 8 ALA 5 ALA 8 -0.46250 9 ALA 6 ALA 8 -0.79376 10 ALA 6 ALA 9 -0.55092 11 ALA 7 ALA 9 -1.74065 12 ALA 7 ALA 10 -0.37640 13 ALA 8 ALA 10 -0.65968 14 ALA 15 ALA 18 -0.38632 15 ALA 16 ALA 18 -0.73739 16 ALA 17 ALA 19 -0.81456 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 10 ALA 13 20 ALA 11 ALA 13 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.6284745602330 VDW energy between peptide-group centers: -23.6101736285733 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.12885 2 ALA 2 ALA 5 -0.31908 3 ALA 3 ALA 5 -1.12238 4 ALA 3 ALA 6 -0.68806 5 ALA 4 ALA 6 -1.52239 6 ALA 4 ALA 7 -0.54138 7 ALA 5 ALA 7 -0.91923 8 ALA 5 ALA 8 -0.70889 9 ALA 6 ALA 8 -1.83780 10 ALA 6 ALA 9 -0.91687 11 ALA 7 ALA 9 -1.14082 12 ALA 8 ALA 10 -0.93192 13 ALA 15 ALA 18 -0.44566 14 ALA 16 ALA 18 -0.77866 15 ALA 17 ALA 19 -0.71879 16 ALA 18 ALA 20 -0.64803 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.12885 2 ALA 2 ALA 5 -0.31908 3 ALA 3 ALA 5 -1.12238 4 ALA 3 ALA 6 -0.68806 5 ALA 4 ALA 6 -1.52239 6 ALA 4 ALA 7 -0.54138 7 ALA 5 ALA 7 -0.91923 8 ALA 5 ALA 8 -0.70889 9 ALA 6 ALA 8 -1.83780 10 ALA 6 ALA 9 -0.91687 11 ALA 7 ALA 9 -1.14082 12 ALA 8 ALA 10 -0.93192 13 ALA 15 ALA 18 -0.44566 14 ALA 16 ALA 18 -0.77866 15 ALA 17 ALA 19 -0.71879 16 ALA 18 ALA 20 -0.64803 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 13 19 ALA 9 ALA 14 20 ALA 10 D 12 21 ALA 10 ALA 13 22 ALA 11 ALA 13 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 14 ALA 18 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 16 ALA 18 29 ALA 16 ALA 19 30 ALA 17 ALA 19 31 ALA 17 ALA 20 32 ALA 18 ALA 20 33 ALA 18 ALA 21 34 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.9350608872539 VDW energy between peptide-group centers: -24.8523578733498 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.14325 2 ALA 2 ALA 5 -0.55190 3 ALA 3 ALA 5 -1.55784 4 ALA 3 ALA 6 -0.61286 5 ALA 4 ALA 6 -1.18209 6 ALA 4 ALA 7 -0.56417 7 ALA 5 ALA 7 -1.21758 8 ALA 5 ALA 8 -0.57199 9 ALA 6 ALA 8 -1.06515 10 ALA 6 ALA 9 -0.43519 11 ALA 7 ALA 9 -1.15349 12 ALA 8 ALA 10 -0.92337 13 ALA 10 ALA 13 -0.36220 14 ALA 17 ALA 19 -1.09987 15 ALA 17 ALA 20 -0.41830 16 ALA 18 ALA 20 -1.17403 17 ALA 18 ALA 21 -0.55006 18 ALA 19 ALA 21 -1.17144 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.14325 2 ALA 2 ALA 5 -0.55190 3 ALA 3 ALA 5 -1.55784 4 ALA 3 ALA 6 -0.61286 5 ALA 4 ALA 6 -1.18209 6 ALA 4 ALA 7 -0.56417 7 ALA 5 ALA 7 -1.21758 8 ALA 5 ALA 8 -0.57199 9 ALA 6 ALA 8 -1.06515 10 ALA 6 ALA 9 -0.43519 11 ALA 7 ALA 9 -1.15349 12 ALA 8 ALA 10 -0.92337 13 ALA 10 ALA 13 -0.36220 14 ALA 17 ALA 19 -1.09987 15 ALA 17 ALA 20 -0.41830 16 ALA 18 ALA 20 -1.17403 17 ALA 18 ALA 21 -0.55006 18 ALA 19 ALA 21 -1.17144 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 10 ALA 13 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 17 ALA 21 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.1730593021719 VDW energy between peptide-group centers: -24.7906866728843 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.86635 2 ALA 2 ALA 5 -0.37114 3 ALA 3 ALA 5 -1.18034 4 ALA 3 ALA 6 -0.43580 5 ALA 4 ALA 6 -1.08176 6 ALA 4 ALA 7 -0.58330 7 ALA 5 ALA 7 -1.48839 8 ALA 5 ALA 8 -0.59690 9 ALA 6 ALA 8 -1.14722 10 ALA 6 ALA 9 -0.41643 11 ALA 7 ALA 9 -1.13579 12 ALA 8 ALA 10 -0.76017 13 ALA 17 ALA 19 -1.33352 14 ALA 17 ALA 20 -1.08200 15 ALA 18 ALA 20 -1.33038 16 ALA 18 ALA 21 -0.30697 17 ALA 19 ALA 21 -0.53705 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.86635 2 ALA 2 ALA 5 -0.37114 3 ALA 3 ALA 5 -1.18034 4 ALA 3 ALA 6 -0.43580 5 ALA 4 ALA 6 -1.08176 6 ALA 4 ALA 7 -0.58330 7 ALA 5 ALA 7 -1.48839 8 ALA 5 ALA 8 -0.59690 9 ALA 6 ALA 8 -1.14722 10 ALA 6 ALA 9 -0.41643 11 ALA 7 ALA 9 -1.13579 12 ALA 8 ALA 10 -0.76017 13 ALA 17 ALA 19 -1.33352 14 ALA 17 ALA 20 -1.08200 15 ALA 18 ALA 20 -1.33038 16 ALA 18 ALA 21 -0.30697 17 ALA 19 ALA 21 -0.53705 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 14 ALA 19 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -19.2591839320385 VDW energy between peptide-group centers: -22.3121169874954 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.57316 2 ALA 3 ALA 5 -1.61146 3 ALA 3 ALA 6 -0.72393 4 ALA 4 ALA 6 -1.58570 5 ALA 4 ALA 7 -0.69861 6 ALA 5 ALA 7 -1.43471 7 ALA 5 ALA 8 -0.68131 8 ALA 6 ALA 8 -1.29157 9 ALA 6 ALA 9 -0.47040 10 ALA 7 ALA 9 -1.02368 11 ALA 7 ALA 10 -0.34634 12 ALA 8 ALA 10 -1.17484 13 ALA 14 ALA 18 -0.51005 14 ALA 15 ALA 17 -0.83701 15 ALA 15 ALA 18 -0.59063 16 ALA 16 ALA 18 -0.51003 17 ALA 17 ALA 19 -1.40611 18 ALA 17 ALA 20 -0.36821 19 ALA 18 ALA 20 -0.83948 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.57316 2 ALA 3 ALA 5 -1.61146 3 ALA 3 ALA 6 -0.72393 4 ALA 4 ALA 6 -1.58570 5 ALA 4 ALA 7 -0.69861 6 ALA 5 ALA 7 -1.43471 7 ALA 5 ALA 8 -0.68131 8 ALA 6 ALA 8 -1.29157 9 ALA 6 ALA 9 -0.47040 10 ALA 7 ALA 9 -1.02368 11 ALA 7 ALA 10 -0.34634 12 ALA 8 ALA 10 -1.17484 13 ALA 14 ALA 18 -0.51005 14 ALA 15 ALA 17 -0.83701 15 ALA 15 ALA 18 -0.59063 16 ALA 17 ALA 19 -1.40611 17 ALA 17 ALA 20 -0.36821 18 ALA 18 ALA 20 -0.83948 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 ALA 13 19 ALA 10 D 12 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 14 ALA 18 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 15 ALA 19 29 ALA 16 ALA 18 30 ALA 16 ALA 19 31 ALA 17 ALA 19 32 ALA 17 ALA 20 33 ALA 18 ALA 20 34 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.2797279829056 VDW energy between peptide-group centers: -25.8385784298004 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.63892 2 ALA 3 ALA 5 -0.70019 3 ALA 3 ALA 6 -0.35142 4 ALA 4 ALA 6 -1.46855 5 ALA 4 ALA 7 -0.83819 6 ALA 5 ALA 7 -1.29884 7 ALA 5 ALA 8 -0.53918 8 ALA 6 ALA 8 -1.14041 9 ALA 6 ALA 9 -0.52332 10 ALA 7 ALA 9 -1.13288 11 ALA 8 ALA 10 -0.78028 12 ALA 14 ALA 18 -0.65241 13 ALA 15 ALA 17 -0.61781 14 ALA 15 ALA 18 -0.54844 15 ALA 16 ALA 18 -0.60425 16 ALA 17 ALA 19 -1.17016 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.63892 2 ALA 3 ALA 5 -0.70019 3 ALA 3 ALA 6 -0.35142 4 ALA 4 ALA 6 -1.46855 5 ALA 4 ALA 7 -0.83819 6 ALA 5 ALA 7 -1.29884 7 ALA 5 ALA 8 -0.53918 8 ALA 6 ALA 8 -1.14041 9 ALA 6 ALA 9 -0.52332 10 ALA 7 ALA 9 -1.13288 11 ALA 8 ALA 10 -0.78028 12 ALA 14 ALA 18 -0.65241 13 ALA 15 ALA 17 -0.61781 14 ALA 17 ALA 19 -1.17016 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 13 18 ALA 10 D 12 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.2060351525666 VDW energy between peptide-group centers: -24.0685454492320 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.51617 2 ALA 3 ALA 5 -0.82280 3 ALA 3 ALA 6 -0.33428 4 ALA 4 ALA 6 -1.23440 5 ALA 4 ALA 7 -0.65920 6 ALA 5 ALA 7 -1.25078 7 ALA 5 ALA 8 -0.44177 8 ALA 6 ALA 8 -0.99179 9 ALA 6 ALA 9 -0.68877 10 ALA 7 ALA 9 -1.56484 11 ALA 7 ALA 10 -0.33538 12 ALA 8 ALA 10 -0.63037 13 ALA 14 ALA 17 -0.37133 14 ALA 14 ALA 18 -0.41125 15 ALA 15 ALA 17 -0.83709 16 ALA 17 ALA 19 -1.27612 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.51617 2 ALA 3 ALA 5 -0.82280 3 ALA 3 ALA 6 -0.33428 4 ALA 4 ALA 6 -1.23440 5 ALA 4 ALA 7 -0.65920 6 ALA 5 ALA 7 -1.25078 7 ALA 5 ALA 8 -0.44177 8 ALA 6 ALA 8 -0.99179 9 ALA 6 ALA 9 -0.68877 10 ALA 7 ALA 9 -1.56484 11 ALA 7 ALA 10 -0.33538 12 ALA 8 ALA 10 -0.63037 13 ALA 14 ALA 18 -0.41125 14 ALA 15 ALA 17 -0.83709 15 ALA 17 ALA 19 -1.27612 Helix 1 2 10 UNRES seq: helix 3 11 Velocities reset to random values, time 6140.69 Momenta zeroed out, time 6140.69 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.8912815038979 VDW energy between peptide-group centers: -21.1064857857069 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.51540 2 ALA 3 ALA 5 -1.57089 3 ALA 3 ALA 6 -0.94688 4 ALA 4 ALA 6 -1.51451 5 ALA 4 ALA 7 -0.69104 6 ALA 5 ALA 7 -1.40169 7 ALA 5 ALA 8 -0.57137 8 ALA 6 ALA 8 -1.33500 9 ALA 6 ALA 9 -0.47906 10 ALA 7 ALA 9 -1.07785 11 ALA 7 ALA 10 -0.37023 12 ALA 8 ALA 10 -1.04583 13 ALA 15 ALA 18 -0.34750 14 ALA 17 ALA 19 -0.50452 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.51540 2 ALA 3 ALA 5 -1.57089 3 ALA 3 ALA 6 -0.94688 4 ALA 4 ALA 6 -1.51451 5 ALA 4 ALA 7 -0.69104 6 ALA 5 ALA 7 -1.40169 7 ALA 5 ALA 8 -0.57137 8 ALA 6 ALA 8 -1.33500 9 ALA 6 ALA 9 -0.47906 10 ALA 7 ALA 9 -1.07785 11 ALA 7 ALA 10 -0.37023 12 ALA 8 ALA 10 -1.04583 13 ALA 15 ALA 18 -0.34750 14 ALA 17 ALA 19 -0.50452 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.5009427408334 VDW energy between peptide-group centers: -23.6686997899345 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.33925 2 ALA 3 ALA 6 -0.48155 3 ALA 4 ALA 6 -0.95561 4 ALA 4 ALA 7 -0.51396 5 ALA 5 ALA 7 -1.19296 6 ALA 5 ALA 8 -0.40734 7 ALA 6 ALA 8 -0.84885 8 ALA 6 ALA 9 -0.41792 9 ALA 7 ALA 9 -1.52331 10 ALA 7 ALA 10 -0.46138 11 ALA 8 ALA 10 -0.85201 12 ALA 14 ALA 18 -0.31106 13 ALA 15 ALA 17 -0.65342 14 ALA 15 ALA 18 -0.40054 15 ALA 16 ALA 18 -0.51668 16 ALA 17 ALA 19 -0.81396 17 ALA 18 ALA 20 -0.63024 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.33925 2 ALA 3 ALA 6 -0.48155 3 ALA 4 ALA 6 -0.95561 4 ALA 4 ALA 7 -0.51396 5 ALA 5 ALA 7 -1.19296 6 ALA 5 ALA 8 -0.40734 7 ALA 6 ALA 8 -0.84885 8 ALA 6 ALA 9 -0.41792 9 ALA 7 ALA 9 -1.52331 10 ALA 7 ALA 10 -0.46138 11 ALA 8 ALA 10 -0.85201 12 ALA 14 ALA 18 -0.31106 13 ALA 15 ALA 17 -0.65342 14 ALA 15 ALA 18 -0.40054 15 ALA 16 ALA 18 -0.51668 16 ALA 17 ALA 19 -0.81396 17 ALA 18 ALA 20 -0.63024 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.4600192678286 VDW energy between peptide-group centers: -22.1228176669940 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.24048 2 ALA 3 ALA 6 -0.62450 3 ALA 4 ALA 6 -1.59572 4 ALA 4 ALA 7 -0.75642 5 ALA 5 ALA 7 -1.37012 6 ALA 5 ALA 8 -0.68514 7 ALA 6 ALA 8 -1.38540 8 ALA 6 ALA 9 -0.50207 9 ALA 7 ALA 9 -0.94543 10 ALA 7 ALA 10 -0.41427 11 ALA 8 ALA 10 -1.05190 12 ALA 14 ALA 17 -0.32009 13 ALA 14 ALA 18 -0.48243 14 ALA 15 ALA 17 -0.81618 15 ALA 15 ALA 18 -0.37456 16 ALA 17 ALA 19 -1.30959 17 ALA 18 ALA 20 -0.70485 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.24048 2 ALA 3 ALA 6 -0.62450 3 ALA 4 ALA 6 -1.59572 4 ALA 4 ALA 7 -0.75642 5 ALA 5 ALA 7 -1.37012 6 ALA 5 ALA 8 -0.68514 7 ALA 6 ALA 8 -1.38540 8 ALA 6 ALA 9 -0.50207 9 ALA 7 ALA 9 -0.94543 10 ALA 7 ALA 10 -0.41427 11 ALA 8 ALA 10 -1.05190 12 ALA 14 ALA 18 -0.48243 13 ALA 15 ALA 17 -0.81618 14 ALA 17 ALA 19 -1.30959 15 ALA 18 ALA 20 -0.70485 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 11 ALA 13 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 17 ALA 19 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.9362339558441 VDW energy between peptide-group centers: -22.7898991416334 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.42648 2 ALA 3 ALA 6 -0.57436 3 ALA 4 ALA 6 -1.12603 4 ALA 4 ALA 7 -0.64285 5 ALA 5 ALA 7 -1.35065 6 ALA 5 ALA 8 -0.48134 7 ALA 6 ALA 8 -0.90061 8 ALA 6 ALA 9 -0.59236 9 ALA 7 ALA 9 -1.70956 10 ALA 7 ALA 10 -0.49232 11 ALA 8 ALA 10 -0.80978 12 ALA 14 ALA 18 -0.61084 13 ALA 15 ALA 17 -0.81366 14 ALA 15 ALA 18 -0.37388 15 ALA 17 ALA 19 -0.82385 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.42648 2 ALA 3 ALA 6 -0.57436 3 ALA 4 ALA 6 -1.12603 4 ALA 4 ALA 7 -0.64285 5 ALA 5 ALA 7 -1.35065 6 ALA 5 ALA 8 -0.48134 7 ALA 6 ALA 8 -0.90061 8 ALA 6 ALA 9 -0.59236 9 ALA 7 ALA 9 -1.70956 10 ALA 7 ALA 10 -0.49232 11 ALA 8 ALA 10 -0.80978 12 ALA 14 ALA 18 -0.61084 13 ALA 15 ALA 17 -0.81366 14 ALA 17 ALA 19 -0.82385 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 18 ALA 21 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.1524703856708 VDW energy between peptide-group centers: -20.4874516937360 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.71397 2 ALA 3 ALA 5 -1.03632 3 ALA 3 ALA 6 -0.69384 4 ALA 4 ALA 6 -1.56313 5 ALA 4 ALA 7 -0.69311 6 ALA 5 ALA 7 -1.16924 7 ALA 5 ALA 8 -0.57766 8 ALA 6 ALA 8 -1.41654 9 ALA 6 ALA 9 -0.65253 10 ALA 7 ALA 9 -1.33383 11 ALA 7 ALA 10 -0.42289 12 ALA 8 ALA 10 -0.92924 13 ALA 13 ALA 15 -0.76502 14 ALA 14 ALA 17 -0.38517 15 ALA 15 ALA 17 -0.87526 16 ALA 19 ALA 21 -1.88415 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.71397 2 ALA 3 ALA 5 -1.03632 3 ALA 3 ALA 6 -0.69384 4 ALA 4 ALA 6 -1.56313 5 ALA 4 ALA 7 -0.69311 6 ALA 5 ALA 7 -1.16924 7 ALA 5 ALA 8 -0.57766 8 ALA 6 ALA 8 -1.41654 9 ALA 6 ALA 9 -0.65253 10 ALA 7 ALA 9 -1.33383 11 ALA 7 ALA 10 -0.42289 12 ALA 8 ALA 10 -0.92924 13 ALA 13 ALA 15 -0.76502 14 ALA 14 ALA 17 -0.38517 15 ALA 15 ALA 17 -0.87526 16 ALA 19 ALA 21 -1.88415 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.9502594297339 VDW energy between peptide-group centers: -24.1838121514735 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.90155 2 ALA 2 ALA 5 -0.44849 3 ALA 3 ALA 5 -1.47318 4 ALA 3 ALA 6 -0.59955 5 ALA 4 ALA 6 -1.16500 6 ALA 4 ALA 7 -0.57165 7 ALA 5 ALA 7 -1.52971 8 ALA 5 ALA 8 -0.69615 9 ALA 6 ALA 8 -1.28844 10 ALA 6 ALA 9 -0.35278 11 ALA 7 ALA 9 -0.93152 12 ALA 7 ALA 10 -0.40744 13 ALA 8 ALA 10 -1.31400 14 ALA 14 ALA 18 -0.71828 15 ALA 15 ALA 17 -0.75777 16 ALA 15 ALA 18 -0.39689 17 ALA 17 ALA 19 -1.02094 18 ALA 18 ALA 20 -0.88738 19 ALA 19 ALA 21 -0.79646 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.90155 2 ALA 2 ALA 5 -0.44849 3 ALA 3 ALA 5 -1.47318 4 ALA 3 ALA 6 -0.59955 5 ALA 4 ALA 6 -1.16500 6 ALA 4 ALA 7 -0.57165 7 ALA 5 ALA 7 -1.52971 8 ALA 5 ALA 8 -0.69615 9 ALA 6 ALA 8 -1.28844 10 ALA 6 ALA 9 -0.35278 11 ALA 7 ALA 9 -0.93152 12 ALA 7 ALA 10 -0.40744 13 ALA 8 ALA 10 -1.31400 14 ALA 14 ALA 18 -0.71828 15 ALA 15 ALA 17 -0.75777 16 ALA 17 ALA 19 -1.02094 17 ALA 18 ALA 20 -0.88738 18 ALA 19 ALA 21 -0.79646 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.1579731438990 VDW energy between peptide-group centers: -26.5271634723527 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.76568 2 ALA 3 ALA 5 -1.19332 3 ALA 3 ALA 6 -0.38507 4 ALA 4 ALA 6 -1.03505 5 ALA 4 ALA 7 -0.52530 6 ALA 5 ALA 7 -1.31135 7 ALA 5 ALA 8 -0.63699 8 ALA 6 ALA 8 -1.08936 9 ALA 6 ALA 9 -0.40538 10 ALA 7 ALA 9 -1.05698 11 ALA 7 ALA 10 -0.36208 12 ALA 8 ALA 10 -0.92700 13 ALA 14 ALA 18 -0.36405 14 ALA 15 ALA 17 -1.07310 15 ALA 15 ALA 18 -0.33071 16 ALA 17 ALA 19 -0.95175 17 ALA 17 ALA 20 -0.49085 18 ALA 18 ALA 20 -1.33669 19 ALA 18 ALA 21 -0.43089 20 ALA 19 ALA 21 -0.88992 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.76568 2 ALA 3 ALA 5 -1.19332 3 ALA 3 ALA 6 -0.38507 4 ALA 4 ALA 6 -1.03505 5 ALA 4 ALA 7 -0.52530 6 ALA 5 ALA 7 -1.31135 7 ALA 5 ALA 8 -0.63699 8 ALA 6 ALA 8 -1.08936 9 ALA 6 ALA 9 -0.40538 10 ALA 7 ALA 9 -1.05698 11 ALA 7 ALA 10 -0.36208 12 ALA 8 ALA 10 -0.92700 13 ALA 14 ALA 18 -0.36405 14 ALA 15 ALA 17 -1.07310 15 ALA 17 ALA 19 -0.95175 16 ALA 17 ALA 20 -0.49085 17 ALA 18 ALA 20 -1.33669 18 ALA 18 ALA 21 -0.43089 19 ALA 19 ALA 21 -0.88992 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -19.1962284925397 VDW energy between peptide-group centers: -23.4778817214574 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.83859 2 ALA 3 ALA 5 -1.34118 3 ALA 3 ALA 6 -0.64830 4 ALA 4 ALA 6 -1.61898 5 ALA 4 ALA 7 -0.82019 6 ALA 5 ALA 7 -1.42666 7 ALA 5 ALA 8 -0.77683 8 ALA 6 ALA 8 -1.38476 9 ALA 6 ALA 9 -0.61394 10 ALA 7 ALA 9 -1.08404 11 ALA 7 ALA 10 -0.35580 12 ALA 8 ALA 10 -0.95736 13 ALA 14 ALA 18 -0.31063 14 ALA 15 ALA 17 -0.79544 15 ALA 17 ALA 19 -0.95200 16 ALA 17 ALA 20 -0.42541 17 ALA 18 ALA 20 -1.21647 18 ALA 19 ALA 21 -0.67137 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.83859 2 ALA 3 ALA 5 -1.34118 3 ALA 3 ALA 6 -0.64830 4 ALA 4 ALA 6 -1.61898 5 ALA 4 ALA 7 -0.82019 6 ALA 5 ALA 7 -1.42666 7 ALA 5 ALA 8 -0.77683 8 ALA 6 ALA 8 -1.38476 9 ALA 6 ALA 9 -0.61394 10 ALA 7 ALA 9 -1.08404 11 ALA 7 ALA 10 -0.35580 12 ALA 8 ALA 10 -0.95736 13 ALA 14 ALA 18 -0.31063 14 ALA 15 ALA 17 -0.79544 15 ALA 17 ALA 19 -0.95200 16 ALA 17 ALA 20 -0.42541 17 ALA 18 ALA 20 -1.21647 18 ALA 19 ALA 21 -0.67137 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.8602334001856 VDW energy between peptide-group centers: -21.7508827434141 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.76583 2 ALA 3 ALA 5 -1.16935 3 ALA 3 ALA 6 -0.64185 4 ALA 4 ALA 6 -1.26576 5 ALA 4 ALA 7 -0.53816 6 ALA 5 ALA 7 -1.07032 7 ALA 5 ALA 8 -0.34408 8 ALA 6 ALA 8 -1.03743 9 ALA 6 ALA 9 -0.55246 10 ALA 7 ALA 9 -1.53362 11 ALA 7 ALA 10 -0.30246 12 ALA 8 ALA 10 -0.71345 13 ALA 14 ALA 18 -0.31775 14 ALA 15 ALA 17 -1.51810 15 ALA 15 ALA 18 -0.41543 16 ALA 17 ALA 19 -1.66650 17 ALA 17 ALA 20 -0.43108 18 ALA 18 ALA 20 -0.84862 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.76583 2 ALA 3 ALA 5 -1.16935 3 ALA 3 ALA 6 -0.64185 4 ALA 4 ALA 6 -1.26576 5 ALA 4 ALA 7 -0.53816 6 ALA 5 ALA 7 -1.07032 7 ALA 5 ALA 8 -0.34408 8 ALA 6 ALA 8 -1.03743 9 ALA 6 ALA 9 -0.55246 10 ALA 7 ALA 9 -1.53362 11 ALA 7 ALA 10 -0.30246 12 ALA 8 ALA 10 -0.71345 13 ALA 14 ALA 18 -0.31775 14 ALA 15 ALA 17 -1.51810 15 ALA 15 ALA 18 -0.41543 16 ALA 17 ALA 19 -1.66650 17 ALA 17 ALA 20 -0.43108 18 ALA 18 ALA 20 -0.84862 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 13 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 11 ALA 13 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.9222292807190 VDW energy between peptide-group centers: -22.2239203149645 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.88284 2 ALA 2 ALA 5 -0.38350 3 ALA 3 ALA 5 -1.36279 4 ALA 3 ALA 6 -0.73384 5 ALA 4 ALA 6 -1.35667 6 ALA 4 ALA 7 -0.57515 7 ALA 5 ALA 7 -1.34936 8 ALA 5 ALA 8 -0.30978 9 ALA 6 ALA 8 -1.00232 10 ALA 6 ALA 9 -0.41693 11 ALA 7 ALA 9 -1.33166 12 ALA 8 ALA 10 -0.52383 13 ALA 16 ALA 18 -1.21920 14 ALA 16 ALA 19 -0.53537 15 ALA 17 ALA 19 -1.10354 16 ALA 17 ALA 20 -0.40444 17 ALA 18 ALA 20 -0.89609 18 ALA 19 ALA 21 -0.54990 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.88284 2 ALA 2 ALA 5 -0.38350 3 ALA 3 ALA 5 -1.36279 4 ALA 3 ALA 6 -0.73384 5 ALA 4 ALA 6 -1.35667 6 ALA 4 ALA 7 -0.57515 7 ALA 5 ALA 7 -1.34936 8 ALA 5 ALA 8 -0.30978 9 ALA 6 ALA 8 -1.00232 10 ALA 6 ALA 9 -0.41693 11 ALA 7 ALA 9 -1.33166 12 ALA 8 ALA 10 -0.52383 13 ALA 16 ALA 18 -1.21920 14 ALA 16 ALA 19 -0.53537 15 ALA 17 ALA 19 -1.10354 16 ALA 17 ALA 20 -0.40444 17 ALA 18 ALA 20 -0.89609 18 ALA 19 ALA 21 -0.54990 Helix 1 1 10 UNRES seq: helix 2 11 Velocities reset to random values, time 6230.57 Momenta zeroed out, time 6230.57 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 14 ALA 19 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.5343323770517 VDW energy between peptide-group centers: -23.6500120372108 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.58513 2 ALA 3 ALA 5 -1.28066 3 ALA 3 ALA 6 -0.48526 4 ALA 4 ALA 6 -1.15254 5 ALA 4 ALA 7 -0.51879 6 ALA 5 ALA 7 -1.44421 7 ALA 5 ALA 8 -0.84969 8 ALA 6 ALA 8 -1.42826 9 ALA 6 ALA 9 -0.80074 10 ALA 7 ALA 9 -1.23176 11 ALA 7 ALA 10 -0.38329 12 ALA 8 ALA 10 -0.83120 13 ALA 15 ALA 19 -0.38176 14 ALA 16 ALA 18 -0.80818 15 ALA 16 ALA 19 -0.44237 16 ALA 17 ALA 19 -1.49175 17 ALA 17 ALA 20 -0.46157 18 ALA 18 ALA 20 -0.86732 19 ALA 19 ALA 21 -0.82427 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.58513 2 ALA 3 ALA 5 -1.28066 3 ALA 3 ALA 6 -0.48526 4 ALA 4 ALA 6 -1.15254 5 ALA 4 ALA 7 -0.51879 6 ALA 5 ALA 7 -1.44421 7 ALA 5 ALA 8 -0.84969 8 ALA 6 ALA 8 -1.42826 9 ALA 6 ALA 9 -0.80074 10 ALA 7 ALA 9 -1.23176 11 ALA 7 ALA 10 -0.38329 12 ALA 8 ALA 10 -0.83120 13 ALA 15 ALA 19 -0.38176 14 ALA 16 ALA 18 -0.80818 15 ALA 16 ALA 19 -0.44237 16 ALA 17 ALA 19 -1.49175 17 ALA 17 ALA 20 -0.46157 18 ALA 18 ALA 20 -0.86732 19 ALA 19 ALA 21 -0.82427 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -19.4875629434058 VDW energy between peptide-group centers: -19.7823445749230 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.71683 2 ALA 2 ALA 5 -0.35607 3 ALA 3 ALA 5 -1.59446 4 ALA 3 ALA 6 -0.71918 5 ALA 4 ALA 6 -0.99565 6 ALA 4 ALA 7 -0.68872 7 ALA 5 ALA 7 -1.69354 8 ALA 5 ALA 8 -1.13608 9 ALA 6 ALA 8 -1.55314 10 ALA 6 ALA 9 -0.71805 11 ALA 7 ALA 9 -1.38135 12 ALA 7 ALA 10 -0.31665 13 ALA 8 ALA 10 -0.89791 14 ALA 16 ALA 18 -0.98955 15 ALA 16 ALA 19 -0.43964 16 ALA 17 ALA 19 -1.16006 17 ALA 17 ALA 20 -0.48924 18 ALA 18 ALA 20 -1.26942 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.71683 2 ALA 2 ALA 5 -0.35607 3 ALA 3 ALA 5 -1.59446 4 ALA 3 ALA 6 -0.71918 5 ALA 4 ALA 6 -0.99565 6 ALA 4 ALA 7 -0.68872 7 ALA 5 ALA 7 -1.69354 8 ALA 5 ALA 8 -1.13608 9 ALA 6 ALA 8 -1.55314 10 ALA 6 ALA 9 -0.71805 11 ALA 7 ALA 9 -1.38135 12 ALA 7 ALA 10 -0.31665 13 ALA 8 ALA 10 -0.89791 14 ALA 16 ALA 18 -0.98955 15 ALA 16 ALA 19 -0.43964 16 ALA 17 ALA 19 -1.16006 17 ALA 17 ALA 20 -0.48924 18 ALA 18 ALA 20 -1.26942 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.7277689087746 VDW energy between peptide-group centers: -21.3353294428893 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.82427 2 ALA 3 ALA 5 -0.82622 3 ALA 3 ALA 6 -0.45694 4 ALA 4 ALA 6 -1.25804 5 ALA 4 ALA 7 -0.62509 6 ALA 5 ALA 7 -1.13702 7 ALA 5 ALA 8 -0.38950 8 ALA 6 ALA 8 -1.01063 9 ALA 6 ALA 9 -0.35120 10 ALA 7 ALA 9 -1.06394 11 ALA 8 ALA 10 -0.91426 12 ALA 16 ALA 18 -0.65519 13 ALA 17 ALA 19 -1.67048 14 ALA 17 ALA 20 -0.34272 15 ALA 18 ALA 20 -0.73175 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.82427 2 ALA 3 ALA 5 -0.82622 3 ALA 3 ALA 6 -0.45694 4 ALA 4 ALA 6 -1.25804 5 ALA 4 ALA 7 -0.62509 6 ALA 5 ALA 7 -1.13702 7 ALA 5 ALA 8 -0.38950 8 ALA 6 ALA 8 -1.01063 9 ALA 6 ALA 9 -0.35120 10 ALA 7 ALA 9 -1.06394 11 ALA 8 ALA 10 -0.91426 12 ALA 16 ALA 18 -0.65519 13 ALA 17 ALA 19 -1.67048 14 ALA 17 ALA 20 -0.34272 15 ALA 18 ALA 20 -0.73175 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 11 ALA 13 14 ALA 13 ALA 15 15 ALA 14 ALA 16 16 ALA 14 ALA 17 17 ALA 14 ALA 18 18 ALA 15 ALA 17 19 ALA 16 ALA 18 20 ALA 16 ALA 19 21 ALA 17 ALA 19 22 ALA 17 ALA 20 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.9477957498900 VDW energy between peptide-group centers: -18.2887152766384 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.99603 2 ALA 4 ALA 6 -0.97011 3 ALA 4 ALA 7 -0.44794 4 ALA 5 ALA 7 -1.67675 5 ALA 5 ALA 8 -0.40469 6 ALA 6 ALA 8 -0.89615 7 ALA 6 ALA 9 -0.38089 8 ALA 7 ALA 9 -1.36163 9 ALA 8 ALA 10 -0.52279 10 ALA 17 ALA 19 -1.57941 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.99603 2 ALA 4 ALA 6 -0.97011 3 ALA 4 ALA 7 -0.44794 4 ALA 5 ALA 7 -1.67675 5 ALA 5 ALA 8 -0.40469 6 ALA 6 ALA 8 -0.89615 7 ALA 6 ALA 9 -0.38089 8 ALA 7 ALA 9 -1.36163 9 ALA 8 ALA 10 -0.52279 10 ALA 17 ALA 19 -1.57941 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 11 ALA 13 14 ALA 13 ALA 15 15 ALA 14 ALA 16 16 ALA 14 ALA 17 17 ALA 14 ALA 18 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 16 ALA 19 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 18 ALA 20 25 ALA 18 ALA 21 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.3941026517281 VDW energy between peptide-group centers: -22.7311439831977 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.76910 2 ALA 4 ALA 6 -0.72592 3 ALA 5 ALA 7 -1.30182 4 ALA 5 ALA 8 -0.54124 5 ALA 6 ALA 8 -1.10737 6 ALA 6 ALA 9 -0.45441 7 ALA 7 ALA 9 -1.10773 8 ALA 8 ALA 10 -0.58976 9 ALA 15 ALA 17 -0.67378 10 ALA 17 ALA 19 -1.25476 11 ALA 17 ALA 20 -0.40580 12 ALA 18 ALA 20 -0.93590 13 ALA 19 ALA 21 -0.59861 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.76910 2 ALA 4 ALA 6 -0.72592 3 ALA 5 ALA 7 -1.30182 4 ALA 5 ALA 8 -0.54124 5 ALA 6 ALA 8 -1.10737 6 ALA 6 ALA 9 -0.45441 7 ALA 7 ALA 9 -1.10773 8 ALA 8 ALA 10 -0.58976 9 ALA 15 ALA 17 -0.67378 10 ALA 17 ALA 19 -1.25476 11 ALA 17 ALA 20 -0.40580 12 ALA 18 ALA 20 -0.93590 13 ALA 19 ALA 21 -0.59861 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 14 ALA 18 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 15 ALA 19 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.0681603359644 VDW energy between peptide-group centers: -23.2101681508146 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.95261 2 ALA 4 ALA 6 -0.97393 3 ALA 4 ALA 7 -0.36216 4 ALA 5 ALA 7 -1.15353 5 ALA 5 ALA 8 -0.61214 6 ALA 6 ALA 8 -1.16435 7 ALA 6 ALA 9 -0.47237 8 ALA 7 ALA 9 -1.03391 9 ALA 8 ALA 10 -0.58622 10 ALA 14 ALA 17 -0.33737 11 ALA 14 ALA 18 -1.08290 12 ALA 15 ALA 17 -1.05693 13 ALA 15 ALA 18 -0.56821 14 ALA 17 ALA 19 -1.07235 15 ALA 17 ALA 20 -0.38242 16 ALA 18 ALA 20 -1.19640 17 ALA 18 ALA 21 -0.35909 18 ALA 19 ALA 21 -1.37028 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.95261 2 ALA 4 ALA 6 -0.97393 3 ALA 4 ALA 7 -0.36216 4 ALA 5 ALA 7 -1.15353 5 ALA 5 ALA 8 -0.61214 6 ALA 6 ALA 8 -1.16435 7 ALA 6 ALA 9 -0.47237 8 ALA 7 ALA 9 -1.03391 9 ALA 8 ALA 10 -0.58622 10 ALA 14 ALA 18 -1.08290 11 ALA 15 ALA 17 -1.05693 12 ALA 17 ALA 19 -1.07235 13 ALA 17 ALA 20 -0.38242 14 ALA 18 ALA 20 -1.19640 15 ALA 18 ALA 21 -0.35909 16 ALA 19 ALA 21 -1.37028 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 11 ALA 13 17 ALA 14 ALA 16 18 ALA 14 ALA 18 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 26 ALA 18 ALA 21 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.7624900155729 VDW energy between peptide-group centers: -20.4777517491190 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.19900 2 ALA 3 ALA 6 -0.70755 3 ALA 4 ALA 6 -1.82257 4 ALA 4 ALA 7 -0.70723 5 ALA 5 ALA 7 -1.12061 6 ALA 5 ALA 8 -0.43404 7 ALA 6 ALA 8 -1.19137 8 ALA 6 ALA 9 -0.46630 9 ALA 7 ALA 9 -1.26206 10 ALA 8 ALA 10 -0.54461 11 ALA 15 ALA 18 -0.31848 12 ALA 16 ALA 18 -0.59606 13 ALA 17 ALA 19 -0.73912 14 ALA 18 ALA 20 -0.62097 15 ALA 19 ALA 21 -0.56405 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.19900 2 ALA 3 ALA 6 -0.70755 3 ALA 4 ALA 6 -1.82257 4 ALA 4 ALA 7 -0.70723 5 ALA 5 ALA 7 -1.12061 6 ALA 5 ALA 8 -0.43404 7 ALA 6 ALA 8 -1.19137 8 ALA 6 ALA 9 -0.46630 9 ALA 7 ALA 9 -1.26206 10 ALA 8 ALA 10 -0.54461 11 ALA 15 ALA 18 -0.31848 12 ALA 16 ALA 18 -0.59606 13 ALA 17 ALA 19 -0.73912 14 ALA 18 ALA 20 -0.62097 15 ALA 19 ALA 21 -0.56405 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 11 ALA 13 17 ALA 14 ALA 16 18 ALA 14 ALA 18 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.2106658863263 VDW energy between peptide-group centers: -23.1037184588526 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.14550 2 ALA 3 ALA 6 -0.51374 3 ALA 4 ALA 6 -1.09954 4 ALA 4 ALA 7 -0.56630 5 ALA 5 ALA 7 -1.29862 6 ALA 5 ALA 8 -0.36130 7 ALA 6 ALA 8 -0.85415 8 ALA 6 ALA 9 -0.41998 9 ALA 7 ALA 9 -1.48013 10 ALA 8 ALA 10 -0.64793 11 ALA 15 ALA 18 -0.37370 12 ALA 16 ALA 18 -0.61905 13 ALA 17 ALA 19 -1.07002 14 ALA 18 ALA 20 -0.64720 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.14550 2 ALA 3 ALA 6 -0.51374 3 ALA 4 ALA 6 -1.09954 4 ALA 4 ALA 7 -0.56630 5 ALA 5 ALA 7 -1.29862 6 ALA 5 ALA 8 -0.36130 7 ALA 6 ALA 8 -0.85415 8 ALA 6 ALA 9 -0.41998 9 ALA 7 ALA 9 -1.48013 10 ALA 8 ALA 10 -0.64793 11 ALA 15 ALA 18 -0.37370 12 ALA 16 ALA 18 -0.61905 13 ALA 17 ALA 19 -1.07002 14 ALA 18 ALA 20 -0.64720 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 14 18 ALA 8 ALA 15 19 ALA 9 ALA 11 20 ALA 10 D 12 21 ALA 10 ALA 13 22 ALA 11 ALA 13 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 14 ALA 17 26 ALA 14 ALA 18 27 ALA 14 ALA 19 28 ALA 15 ALA 17 29 ALA 15 ALA 18 30 ALA 15 ALA 19 31 ALA 16 ALA 18 32 ALA 16 ALA 19 33 ALA 17 ALA 19 34 ALA 17 ALA 20 35 ALA 18 ALA 20 36 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.4836208387468 VDW energy between peptide-group centers: -26.1204003777262 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.11120 2 ALA 3 ALA 6 -0.48582 3 ALA 4 ALA 6 -1.33881 4 ALA 4 ALA 7 -0.73336 5 ALA 5 ALA 7 -1.46910 6 ALA 5 ALA 8 -0.62585 7 ALA 6 ALA 8 -1.20392 8 ALA 6 ALA 9 -0.62314 9 ALA 7 ALA 9 -1.22355 10 ALA 7 ALA 10 -0.33394 11 ALA 8 ALA 10 -0.68620 12 ALA 14 ALA 18 -0.42618 13 ALA 15 ALA 17 -0.73272 14 ALA 15 ALA 18 -0.38423 15 ALA 17 ALA 19 -1.33434 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.11120 2 ALA 3 ALA 6 -0.48582 3 ALA 4 ALA 6 -1.33881 4 ALA 4 ALA 7 -0.73336 5 ALA 5 ALA 7 -1.46910 6 ALA 5 ALA 8 -0.62585 7 ALA 6 ALA 8 -1.20392 8 ALA 6 ALA 9 -0.62314 9 ALA 7 ALA 9 -1.22355 10 ALA 7 ALA 10 -0.33394 11 ALA 8 ALA 10 -0.68620 12 ALA 14 ALA 18 -0.42618 13 ALA 15 ALA 17 -0.73272 14 ALA 17 ALA 19 -1.33434 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 18 23 ALA 14 ALA 19 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.4423243844746 VDW energy between peptide-group centers: -24.9650249614124 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.05619 2 ALA 3 ALA 6 -0.52300 3 ALA 4 ALA 6 -1.37059 4 ALA 4 ALA 7 -0.68689 5 ALA 5 ALA 7 -1.32786 6 ALA 5 ALA 8 -0.83369 7 ALA 6 ALA 8 -1.36655 8 ALA 6 ALA 9 -0.75630 9 ALA 7 ALA 9 -1.20345 10 ALA 7 ALA 10 -0.53203 11 ALA 8 ALA 10 -1.30759 12 ALA 17 ALA 19 -1.16864 13 ALA 18 ALA 20 -0.86529 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.05619 2 ALA 3 ALA 6 -0.52300 3 ALA 4 ALA 6 -1.37059 4 ALA 4 ALA 7 -0.68689 5 ALA 5 ALA 7 -1.32786 6 ALA 5 ALA 8 -0.83369 7 ALA 6 ALA 8 -1.36655 8 ALA 6 ALA 9 -0.75630 9 ALA 7 ALA 9 -1.20345 10 ALA 7 ALA 10 -0.53203 11 ALA 8 ALA 10 -1.30759 12 ALA 17 ALA 19 -1.16864 13 ALA 18 ALA 20 -0.86529 Helix 1 3 10 UNRES seq: helix 4 11 Velocities reset to random values, time 6322.60 Momenta zeroed out, time 6322.60 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 8 ALA 14 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.4101388308012 VDW energy between peptide-group centers: -22.6593970482523 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.95522 2 ALA 3 ALA 6 -0.49125 3 ALA 4 ALA 6 -1.39108 4 ALA 4 ALA 7 -0.57633 5 ALA 5 ALA 7 -1.11233 6 ALA 5 ALA 8 -0.38964 7 ALA 6 ALA 8 -1.10558 8 ALA 6 ALA 9 -0.35253 9 ALA 7 ALA 9 -1.01061 10 ALA 7 ALA 10 -0.30369 11 ALA 8 ALA 10 -0.95869 12 ALA 16 ALA 18 -0.93080 13 ALA 16 ALA 19 -0.59222 14 ALA 17 ALA 19 -1.56494 15 ALA 18 ALA 20 -0.70137 16 ALA 19 ALA 21 -0.74469 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.95522 2 ALA 3 ALA 6 -0.49125 3 ALA 4 ALA 6 -1.39108 4 ALA 4 ALA 7 -0.57633 5 ALA 5 ALA 7 -1.11233 6 ALA 5 ALA 8 -0.38964 7 ALA 6 ALA 8 -1.10558 8 ALA 6 ALA 9 -0.35253 9 ALA 7 ALA 9 -1.01061 10 ALA 7 ALA 10 -0.30369 11 ALA 8 ALA 10 -0.95869 12 ALA 16 ALA 18 -0.93080 13 ALA 16 ALA 19 -0.59222 14 ALA 17 ALA 19 -1.56494 15 ALA 18 ALA 20 -0.70137 16 ALA 19 ALA 21 -0.74469 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 15 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.1115326591704 VDW energy between peptide-group centers: -24.5084665084873 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.09645 2 ALA 3 ALA 6 -0.53530 3 ALA 4 ALA 6 -1.07937 4 ALA 4 ALA 7 -0.69490 5 ALA 5 ALA 7 -1.36125 6 ALA 6 ALA 8 -0.51069 7 ALA 7 ALA 9 -1.24425 8 ALA 16 ALA 18 -0.76688 9 ALA 17 ALA 19 -1.20606 10 ALA 18 ALA 20 -0.88818 11 ALA 19 ALA 21 -0.54480 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.09645 2 ALA 3 ALA 6 -0.53530 3 ALA 4 ALA 6 -1.07937 4 ALA 4 ALA 7 -0.69490 5 ALA 5 ALA 7 -1.36125 6 ALA 6 ALA 8 -0.51069 7 ALA 7 ALA 9 -1.24425 8 ALA 16 ALA 18 -0.76688 9 ALA 17 ALA 19 -1.20606 10 ALA 18 ALA 20 -0.88818 11 ALA 19 ALA 21 -0.54480 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 11 ALA 13 17 ALA 14 ALA 16 18 ALA 14 ALA 18 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 15 ALA 19 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.5811313956566 VDW energy between peptide-group centers: -25.5661696927529 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.80165 2 ALA 3 ALA 5 -1.02512 3 ALA 3 ALA 6 -0.44437 4 ALA 4 ALA 6 -1.20005 5 ALA 4 ALA 7 -0.51436 6 ALA 5 ALA 7 -1.16584 7 ALA 6 ALA 8 -0.80864 8 ALA 7 ALA 9 -1.34410 9 ALA 7 ALA 10 -0.31097 10 ALA 8 ALA 10 -0.74765 11 ALA 15 ALA 18 -0.38300 12 ALA 16 ALA 18 -0.50736 13 ALA 17 ALA 19 -1.11039 14 ALA 17 ALA 20 -0.54420 15 ALA 18 ALA 20 -1.03923 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.80165 2 ALA 3 ALA 5 -1.02512 3 ALA 3 ALA 6 -0.44437 4 ALA 4 ALA 6 -1.20005 5 ALA 4 ALA 7 -0.51436 6 ALA 5 ALA 7 -1.16584 7 ALA 6 ALA 8 -0.80864 8 ALA 7 ALA 9 -1.34410 9 ALA 7 ALA 10 -0.31097 10 ALA 8 ALA 10 -0.74765 11 ALA 15 ALA 18 -0.38300 12 ALA 16 ALA 18 -0.50736 13 ALA 17 ALA 19 -1.11039 14 ALA 17 ALA 20 -0.54420 15 ALA 18 ALA 20 -1.03923 Helix 1 2 8 UNRES seq: helix 3 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 13 ALA 18 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.9491256992473 VDW energy between peptide-group centers: -21.3893756014525 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.83215 2 ALA 3 ALA 5 -1.31523 3 ALA 3 ALA 6 -0.53532 4 ALA 4 ALA 6 -1.32303 5 ALA 4 ALA 7 -0.54725 6 ALA 5 ALA 7 -1.17711 7 ALA 5 ALA 8 -0.63193 8 ALA 6 ALA 8 -1.20081 9 ALA 6 ALA 9 -0.35243 10 ALA 7 ALA 9 -0.80216 11 ALA 7 ALA 10 -0.42911 12 ALA 8 ALA 10 -1.37617 13 ALA 17 ALA 19 -2.10662 14 ALA 17 ALA 20 -0.68600 15 ALA 18 ALA 20 -1.08946 16 ALA 19 ALA 21 -0.86205 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.83215 2 ALA 3 ALA 5 -1.31523 3 ALA 3 ALA 6 -0.53532 4 ALA 4 ALA 6 -1.32303 5 ALA 4 ALA 7 -0.54725 6 ALA 5 ALA 7 -1.17711 7 ALA 5 ALA 8 -0.63193 8 ALA 6 ALA 8 -1.20081 9 ALA 6 ALA 9 -0.35243 10 ALA 7 ALA 9 -0.80216 11 ALA 7 ALA 10 -0.42911 12 ALA 8 ALA 10 -1.37617 13 ALA 17 ALA 19 -2.10662 14 ALA 17 ALA 20 -0.68600 15 ALA 18 ALA 20 -1.08946 16 ALA 19 ALA 21 -0.86205 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 11 ALA 13 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.1874943135006 VDW energy between peptide-group centers: -23.8002409909745 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.81933 2 ALA 3 ALA 5 -1.13211 3 ALA 3 ALA 6 -0.60413 4 ALA 4 ALA 6 -1.36321 5 ALA 4 ALA 7 -0.83771 6 ALA 5 ALA 7 -1.46980 7 ALA 5 ALA 8 -0.97325 8 ALA 6 ALA 8 -1.51929 9 ALA 6 ALA 9 -0.64592 10 ALA 7 ALA 9 -1.09522 11 ALA 8 ALA 10 -0.80288 12 ALA 15 ALA 18 -0.35352 13 ALA 16 ALA 18 -0.55333 14 ALA 17 ALA 19 -0.77590 15 ALA 18 ALA 20 -1.10054 16 ALA 19 ALA 21 -0.77612 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.81933 2 ALA 3 ALA 5 -1.13211 3 ALA 3 ALA 6 -0.60413 4 ALA 4 ALA 6 -1.36321 5 ALA 4 ALA 7 -0.83771 6 ALA 5 ALA 7 -1.46980 7 ALA 5 ALA 8 -0.97325 8 ALA 6 ALA 8 -1.51929 9 ALA 6 ALA 9 -0.64592 10 ALA 7 ALA 9 -1.09522 11 ALA 8 ALA 10 -0.80288 12 ALA 15 ALA 18 -0.35352 13 ALA 16 ALA 18 -0.55333 14 ALA 17 ALA 19 -0.77590 15 ALA 18 ALA 20 -1.10054 16 ALA 19 ALA 21 -0.77612 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 8 ALA 13 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 10 D 12 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.6551751701464 VDW energy between peptide-group centers: -23.9821490186607 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.59654 2 ALA 3 ALA 5 -1.24085 3 ALA 3 ALA 6 -0.62716 4 ALA 4 ALA 6 -1.16872 5 ALA 4 ALA 7 -0.46783 6 ALA 5 ALA 7 -1.12936 7 ALA 5 ALA 8 -0.39086 8 ALA 6 ALA 8 -1.27006 9 ALA 6 ALA 9 -0.52921 10 ALA 7 ALA 9 -1.37164 11 ALA 8 ALA 10 -0.55568 12 ALA 14 ALA 18 -0.44384 13 ALA 15 ALA 17 -0.67573 14 ALA 15 ALA 18 -0.40301 15 ALA 16 ALA 18 -0.61736 16 ALA 17 ALA 19 -1.13882 17 ALA 18 ALA 20 -0.78538 18 ALA 19 ALA 21 -0.79987 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.59654 2 ALA 3 ALA 5 -1.24085 3 ALA 3 ALA 6 -0.62716 4 ALA 4 ALA 6 -1.16872 5 ALA 4 ALA 7 -0.46783 6 ALA 5 ALA 7 -1.12936 7 ALA 5 ALA 8 -0.39086 8 ALA 6 ALA 8 -1.27006 9 ALA 6 ALA 9 -0.52921 10 ALA 7 ALA 9 -1.37164 11 ALA 8 ALA 10 -0.55568 12 ALA 14 ALA 18 -0.44384 13 ALA 15 ALA 17 -0.67573 14 ALA 16 ALA 18 -0.61736 15 ALA 17 ALA 19 -1.13882 16 ALA 18 ALA 20 -0.78538 17 ALA 19 ALA 21 -0.79987 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 7 ALA 11 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 8 ALA 13 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 10 D 12 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.3956091769617 VDW energy between peptide-group centers: -22.2616165061949 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.21897 2 ALA 3 ALA 6 -0.48394 3 ALA 4 ALA 6 -1.34202 4 ALA 4 ALA 7 -0.35526 5 ALA 5 ALA 7 -1.08110 6 ALA 5 ALA 8 -0.40798 7 ALA 6 ALA 8 -1.41922 8 ALA 6 ALA 9 -0.73741 9 ALA 7 ALA 9 -1.52802 10 ALA 7 ALA 10 -0.40993 11 ALA 8 ALA 10 -1.02881 12 ALA 14 ALA 17 -0.31721 13 ALA 14 ALA 18 -0.32200 14 ALA 15 ALA 17 -0.55496 15 ALA 18 ALA 20 -1.27630 16 ALA 19 ALA 21 -0.67445 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.21897 2 ALA 3 ALA 6 -0.48394 3 ALA 4 ALA 6 -1.34202 4 ALA 4 ALA 7 -0.35526 5 ALA 5 ALA 7 -1.08110 6 ALA 5 ALA 8 -0.40798 7 ALA 6 ALA 8 -1.41922 8 ALA 6 ALA 9 -0.73741 9 ALA 7 ALA 9 -1.52802 10 ALA 7 ALA 10 -0.40993 11 ALA 8 ALA 10 -1.02881 12 ALA 14 ALA 18 -0.32200 13 ALA 15 ALA 17 -0.55496 14 ALA 18 ALA 20 -1.27630 15 ALA 19 ALA 21 -0.67445 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 D 12 19 ALA 8 ALA 13 20 ALA 9 ALA 11 21 ALA 13 ALA 15 22 ALA 13 ALA 17 23 ALA 13 ALA 18 24 ALA 14 ALA 16 25 ALA 14 ALA 17 26 ALA 14 ALA 18 27 ALA 15 ALA 17 28 ALA 15 ALA 18 29 ALA 16 ALA 18 30 ALA 17 ALA 19 31 ALA 17 ALA 20 32 ALA 18 ALA 20 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.3366895872652 VDW energy between peptide-group centers: -24.8338498392839 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.32743 2 ALA 3 ALA 6 -0.50612 3 ALA 4 ALA 6 -1.34890 4 ALA 4 ALA 7 -0.68966 5 ALA 5 ALA 7 -1.55326 6 ALA 5 ALA 8 -0.66602 7 ALA 6 ALA 8 -1.20005 8 ALA 6 ALA 9 -0.50562 9 ALA 7 ALA 9 -1.13058 10 ALA 7 ALA 10 -0.38652 11 ALA 8 ALA 10 -0.86296 12 ALA 13 ALA 18 -0.42152 13 ALA 14 ALA 16 -0.59848 14 ALA 14 ALA 17 -0.43928 15 ALA 14 ALA 18 -0.60438 16 ALA 15 ALA 17 -0.50016 17 ALA 17 ALA 19 -0.78491 18 ALA 18 ALA 20 -1.05745 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.32743 2 ALA 3 ALA 6 -0.50612 3 ALA 4 ALA 6 -1.34890 4 ALA 4 ALA 7 -0.68966 5 ALA 5 ALA 7 -1.55326 6 ALA 5 ALA 8 -0.66602 7 ALA 6 ALA 8 -1.20005 8 ALA 6 ALA 9 -0.50562 9 ALA 7 ALA 9 -1.13058 10 ALA 7 ALA 10 -0.38652 11 ALA 8 ALA 10 -0.86296 12 ALA 14 ALA 18 -0.60438 13 ALA 15 ALA 17 -0.50016 14 ALA 17 ALA 19 -0.78491 15 ALA 18 ALA 20 -1.05745 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 13 ALA 18 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.0276053925564 VDW energy between peptide-group centers: -26.3754474555865 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.61280 2 ALA 3 ALA 5 -1.10920 3 ALA 3 ALA 6 -0.61524 4 ALA 4 ALA 6 -1.28048 5 ALA 4 ALA 7 -0.85863 6 ALA 5 ALA 7 -1.44698 7 ALA 5 ALA 8 -0.83017 8 ALA 6 ALA 8 -1.25645 9 ALA 6 ALA 9 -0.39097 10 ALA 7 ALA 9 -0.88678 11 ALA 8 ALA 10 -0.67184 12 ALA 14 ALA 18 -0.40977 13 ALA 15 ALA 17 -0.86170 14 ALA 15 ALA 18 -0.33661 15 ALA 17 ALA 19 -1.29375 16 ALA 17 ALA 20 -0.42748 17 ALA 18 ALA 20 -0.76308 18 ALA 19 ALA 21 -0.95628 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.61280 2 ALA 3 ALA 5 -1.10920 3 ALA 3 ALA 6 -0.61524 4 ALA 4 ALA 6 -1.28048 5 ALA 4 ALA 7 -0.85863 6 ALA 5 ALA 7 -1.44698 7 ALA 5 ALA 8 -0.83017 8 ALA 6 ALA 8 -1.25645 9 ALA 6 ALA 9 -0.39097 10 ALA 7 ALA 9 -0.88678 11 ALA 8 ALA 10 -0.67184 12 ALA 14 ALA 18 -0.40977 13 ALA 15 ALA 17 -0.86170 14 ALA 17 ALA 19 -1.29375 15 ALA 17 ALA 20 -0.42748 16 ALA 18 ALA 20 -0.76308 17 ALA 19 ALA 21 -0.95628 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 13 ALA 15 18 ALA 13 ALA 18 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 14 ALA 19 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 15 ALA 19 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -19.5394745430012 VDW energy between peptide-group centers: -22.3167757996708 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52041 2 ALA 3 ALA 5 -1.28904 3 ALA 3 ALA 6 -0.43862 4 ALA 4 ALA 6 -0.96727 5 ALA 4 ALA 7 -0.36932 6 ALA 5 ALA 7 -1.52200 7 ALA 5 ALA 8 -0.73681 8 ALA 6 ALA 8 -1.82753 9 ALA 6 ALA 9 -0.70333 10 ALA 7 ALA 9 -1.31106 11 ALA 8 ALA 10 -0.81171 12 ALA 14 ALA 18 -0.41508 13 ALA 15 ALA 17 -0.54570 14 ALA 15 ALA 18 -0.36748 15 ALA 17 ALA 19 -1.68183 16 ALA 17 ALA 20 -0.61409 17 ALA 18 ALA 20 -1.03546 18 ALA 19 ALA 21 -1.05481 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52041 2 ALA 3 ALA 5 -1.28904 3 ALA 3 ALA 6 -0.43862 4 ALA 4 ALA 6 -0.96727 5 ALA 4 ALA 7 -0.36932 6 ALA 5 ALA 7 -1.52200 7 ALA 5 ALA 8 -0.73681 8 ALA 6 ALA 8 -1.82753 9 ALA 6 ALA 9 -0.70333 10 ALA 7 ALA 9 -1.31106 11 ALA 8 ALA 10 -0.81171 12 ALA 14 ALA 18 -0.41508 13 ALA 15 ALA 17 -0.54570 14 ALA 17 ALA 19 -1.68183 15 ALA 17 ALA 20 -0.61409 16 ALA 18 ALA 20 -1.03546 17 ALA 19 ALA 21 -1.05481 Helix 1 2 10 UNRES seq: helix 3 11 Velocities reset to random values, time 6420.34 Momenta zeroed out, time 6420.34 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 16 4 ALA 2 ALA 17 5 ALA 3 ALA 5 6 ALA 3 ALA 6 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 7 ALA 11 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 D 12 20 ALA 9 ALA 11 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.8178824085009 VDW energy between peptide-group centers: -24.5760365807905 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.58811 2 ALA 3 ALA 5 -1.32590 3 ALA 4 ALA 6 -0.80405 4 ALA 5 ALA 7 -1.12060 5 ALA 5 ALA 8 -0.48918 6 ALA 6 ALA 8 -1.35346 7 ALA 6 ALA 9 -0.67960 8 ALA 7 ALA 9 -1.25484 9 ALA 8 ALA 10 -0.57788 10 ALA 17 ALA 19 -1.21264 11 ALA 18 ALA 20 -0.62877 12 ALA 19 ALA 21 -0.57127 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.58811 2 ALA 3 ALA 5 -1.32590 3 ALA 4 ALA 6 -0.80405 4 ALA 5 ALA 7 -1.12060 5 ALA 5 ALA 8 -0.48918 6 ALA 6 ALA 8 -1.35346 7 ALA 6 ALA 9 -0.67960 8 ALA 7 ALA 9 -1.25484 9 ALA 8 ALA 10 -0.57788 10 ALA 17 ALA 19 -1.21264 11 ALA 18 ALA 20 -0.62877 12 ALA 19 ALA 21 -0.57127 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 7 ALA 11 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.0838367892663 VDW energy between peptide-group centers: -23.3888173450830 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.79327 2 ALA 3 ALA 5 -1.39531 3 ALA 4 ALA 6 -0.92377 4 ALA 4 ALA 7 -0.32748 5 ALA 5 ALA 7 -1.43028 6 ALA 5 ALA 8 -0.69833 7 ALA 6 ALA 8 -1.31580 8 ALA 6 ALA 9 -0.69481 9 ALA 7 ALA 9 -1.33976 10 ALA 8 ALA 10 -0.63693 11 ALA 15 ALA 17 -0.51746 12 ALA 15 ALA 18 -0.41547 13 ALA 17 ALA 19 -1.08351 14 ALA 17 ALA 20 -0.34688 15 ALA 18 ALA 20 -1.23089 16 ALA 19 ALA 21 -0.64613 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.79327 2 ALA 3 ALA 5 -1.39531 3 ALA 4 ALA 6 -0.92377 4 ALA 4 ALA 7 -0.32748 5 ALA 5 ALA 7 -1.43028 6 ALA 5 ALA 8 -0.69833 7 ALA 6 ALA 8 -1.31580 8 ALA 6 ALA 9 -0.69481 9 ALA 7 ALA 9 -1.33976 10 ALA 8 ALA 10 -0.63693 11 ALA 15 ALA 17 -0.51746 12 ALA 15 ALA 18 -0.41547 13 ALA 17 ALA 19 -1.08351 14 ALA 17 ALA 20 -0.34688 15 ALA 18 ALA 20 -1.23089 16 ALA 19 ALA 21 -0.64613 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.2900099654641 VDW energy between peptide-group centers: -26.5536859611001 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.69850 2 ALA 3 ALA 5 -1.13734 3 ALA 3 ALA 6 -0.31018 4 ALA 4 ALA 6 -0.91068 5 ALA 4 ALA 7 -0.35141 6 ALA 5 ALA 7 -0.95476 7 ALA 5 ALA 8 -0.64344 8 ALA 6 ALA 8 -1.36746 9 ALA 6 ALA 9 -0.30816 10 ALA 7 ALA 9 -0.71907 11 ALA 8 ALA 10 -0.87022 12 ALA 14 ALA 18 -0.32828 13 ALA 15 ALA 17 -0.56991 14 ALA 15 ALA 18 -0.43525 15 ALA 17 ALA 19 -0.96508 16 ALA 17 ALA 20 -0.40410 17 ALA 18 ALA 20 -0.70305 18 ALA 19 ALA 21 -0.93940 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.69850 2 ALA 3 ALA 5 -1.13734 3 ALA 3 ALA 6 -0.31018 4 ALA 4 ALA 6 -0.91068 5 ALA 4 ALA 7 -0.35141 6 ALA 5 ALA 7 -0.95476 7 ALA 5 ALA 8 -0.64344 8 ALA 6 ALA 8 -1.36746 9 ALA 6 ALA 9 -0.30816 10 ALA 7 ALA 9 -0.71907 11 ALA 8 ALA 10 -0.87022 12 ALA 14 ALA 18 -0.32828 13 ALA 15 ALA 17 -0.56991 14 ALA 15 ALA 18 -0.43525 15 ALA 17 ALA 19 -0.96508 16 ALA 17 ALA 20 -0.40410 17 ALA 18 ALA 20 -0.70305 18 ALA 19 ALA 21 -0.93940 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 14 ALA 19 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 17 ALA 21 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -20.7668556168617 VDW energy between peptide-group centers: -23.4574809202133 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.18421 2 ALA 2 ALA 5 -0.43261 3 ALA 3 ALA 5 -1.16338 4 ALA 3 ALA 6 -0.77875 5 ALA 4 ALA 6 -1.67797 6 ALA 4 ALA 7 -1.15732 7 ALA 5 ALA 7 -1.62378 8 ALA 5 ALA 8 -0.71795 9 ALA 6 ALA 8 -1.35785 10 ALA 7 ALA 9 -0.66249 11 ALA 8 ALA 10 -0.59825 12 ALA 14 ALA 18 -0.50805 13 ALA 15 ALA 17 -0.75788 14 ALA 15 ALA 18 -0.49415 15 ALA 17 ALA 19 -1.27952 16 ALA 17 ALA 20 -0.59067 17 ALA 18 ALA 20 -1.07307 18 ALA 18 ALA 21 -0.52406 19 ALA 19 ALA 21 -1.34102 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.18421 2 ALA 2 ALA 5 -0.43261 3 ALA 3 ALA 5 -1.16338 4 ALA 3 ALA 6 -0.77875 5 ALA 4 ALA 6 -1.67797 6 ALA 4 ALA 7 -1.15732 7 ALA 5 ALA 7 -1.62378 8 ALA 5 ALA 8 -0.71795 9 ALA 6 ALA 8 -1.35785 10 ALA 7 ALA 9 -0.66249 11 ALA 8 ALA 10 -0.59825 12 ALA 14 ALA 18 -0.50805 13 ALA 15 ALA 17 -0.75788 14 ALA 17 ALA 19 -1.27952 15 ALA 17 ALA 20 -0.59067 16 ALA 18 ALA 20 -1.07307 17 ALA 18 ALA 21 -0.52406 18 ALA 19 ALA 21 -1.34102 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 17 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 13 ALA 18 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.0688783930286 VDW energy between peptide-group centers: -25.9578097722199 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.95421 2 ALA 2 ALA 5 -0.49392 3 ALA 3 ALA 5 -1.42409 4 ALA 3 ALA 6 -0.56656 5 ALA 4 ALA 6 -1.14610 6 ALA 4 ALA 7 -0.50895 7 ALA 5 ALA 7 -1.32149 8 ALA 5 ALA 8 -0.43085 9 ALA 6 ALA 8 -0.98444 10 ALA 7 ALA 9 -0.71362 11 ALA 8 ALA 10 -0.58167 12 ALA 14 ALA 18 -0.40032 13 ALA 15 ALA 17 -0.61778 14 ALA 15 ALA 18 -0.33368 15 ALA 17 ALA 19 -1.33807 16 ALA 18 ALA 20 -0.60491 17 ALA 19 ALA 21 -0.60771 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.95421 2 ALA 2 ALA 5 -0.49392 3 ALA 3 ALA 5 -1.42409 4 ALA 3 ALA 6 -0.56656 5 ALA 4 ALA 6 -1.14610 6 ALA 4 ALA 7 -0.50895 7 ALA 5 ALA 7 -1.32149 8 ALA 5 ALA 8 -0.43085 9 ALA 6 ALA 8 -0.98444 10 ALA 7 ALA 9 -0.71362 11 ALA 8 ALA 10 -0.58167 12 ALA 14 ALA 18 -0.40032 13 ALA 15 ALA 17 -0.61778 14 ALA 17 ALA 19 -1.33807 15 ALA 18 ALA 20 -0.60491 16 ALA 19 ALA 21 -0.60771 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.3910843567346 VDW energy between peptide-group centers: -23.6648046094944 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.71805 2 ALA 3 ALA 5 -1.21158 3 ALA 4 ALA 6 -0.56030 4 ALA 5 ALA 7 -1.46019 5 ALA 5 ALA 8 -0.57478 6 ALA 6 ALA 8 -1.06343 7 ALA 6 ALA 9 -0.68851 8 ALA 7 ALA 9 -1.34275 9 ALA 14 ALA 18 -0.33420 10 ALA 15 ALA 17 -0.56697 11 ALA 15 ALA 18 -0.32875 12 ALA 17 ALA 19 -1.12851 13 ALA 18 ALA 20 -1.05753 14 ALA 19 ALA 21 -0.75615 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.71805 2 ALA 3 ALA 5 -1.21158 3 ALA 4 ALA 6 -0.56030 4 ALA 5 ALA 7 -1.46019 5 ALA 5 ALA 8 -0.57478 6 ALA 6 ALA 8 -1.06343 7 ALA 6 ALA 9 -0.68851 8 ALA 7 ALA 9 -1.34275 9 ALA 14 ALA 18 -0.33420 10 ALA 15 ALA 17 -0.56697 11 ALA 17 ALA 19 -1.12851 12 ALA 18 ALA 20 -1.05753 13 ALA 19 ALA 21 -0.75615 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 5 ALA 17 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.4253938081061 VDW energy between peptide-group centers: -24.9660736098479 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.88768 2 ALA 2 ALA 5 -0.37221 3 ALA 3 ALA 5 -1.43774 4 ALA 3 ALA 6 -0.30069 5 ALA 4 ALA 6 -0.73321 6 ALA 5 ALA 7 -1.01541 7 ALA 5 ALA 8 -0.59761 8 ALA 6 ALA 8 -1.24276 9 ALA 6 ALA 9 -0.72128 10 ALA 7 ALA 9 -1.20937 11 ALA 8 ALA 10 -0.77611 12 ALA 15 ALA 17 -0.69154 13 ALA 17 ALA 19 -0.58974 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.88768 2 ALA 2 ALA 5 -0.37221 3 ALA 3 ALA 5 -1.43774 4 ALA 3 ALA 6 -0.30069 5 ALA 4 ALA 6 -0.73321 6 ALA 5 ALA 7 -1.01541 7 ALA 5 ALA 8 -0.59761 8 ALA 6 ALA 8 -1.24276 9 ALA 6 ALA 9 -0.72128 10 ALA 7 ALA 9 -1.20937 11 ALA 8 ALA 10 -0.77611 12 ALA 15 ALA 17 -0.69154 13 ALA 17 ALA 19 -0.58974 Helix 1 1 7 UNRES seq: helix 2 8 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 16 12 ALA 5 ALA 17 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.1423628740067 VDW energy between peptide-group centers: -25.1212716254180 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.87107 2 ALA 2 ALA 5 -0.46324 3 ALA 3 ALA 5 -1.36801 4 ALA 3 ALA 6 -0.73172 5 ALA 4 ALA 6 -1.19212 6 ALA 4 ALA 7 -0.49702 7 ALA 5 ALA 7 -1.08367 8 ALA 5 ALA 8 -0.43650 9 ALA 5 ALA 17 -0.30564 10 ALA 6 ALA 8 -1.01106 11 ALA 7 ALA 9 -0.60890 12 ALA 14 ALA 18 -0.68695 13 ALA 15 ALA 17 -0.96861 14 ALA 15 ALA 18 -0.48741 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.87107 2 ALA 2 ALA 5 -0.46324 3 ALA 3 ALA 5 -1.36801 4 ALA 3 ALA 6 -0.73172 5 ALA 4 ALA 6 -1.19212 6 ALA 4 ALA 7 -0.49702 7 ALA 5 ALA 7 -1.08367 8 ALA 5 ALA 8 -0.43650 9 ALA 5 ALA 17 -0.30564 10 ALA 6 ALA 8 -1.01106 11 ALA 7 ALA 9 -0.60890 12 ALA 14 ALA 18 -0.68695 13 ALA 15 ALA 17 -0.96861 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 17 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.9280338236141 VDW energy between peptide-group centers: -22.0607470131589 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.98256 2 ALA 3 ALA 5 -1.05104 3 ALA 3 ALA 6 -0.39711 4 ALA 4 ALA 6 -1.13705 5 ALA 4 ALA 7 -0.84308 6 ALA 5 ALA 7 -1.56662 7 ALA 5 ALA 8 -0.63867 8 ALA 6 ALA 8 -0.99274 9 ALA 7 ALA 9 -0.93128 10 ALA 14 ALA 16 -0.51424 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.98256 2 ALA 3 ALA 5 -1.05104 3 ALA 3 ALA 6 -0.39711 4 ALA 4 ALA 6 -1.13705 5 ALA 4 ALA 7 -0.84308 6 ALA 5 ALA 7 -1.56662 7 ALA 5 ALA 8 -0.63867 8 ALA 6 ALA 8 -0.99274 9 ALA 7 ALA 9 -0.93128 10 ALA 14 ALA 16 -0.51424 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 4 ALA 6 4 ALA 4 ALA 7 5 ALA 4 ALA 8 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 14 ALA 16 16 ALA 15 ALA 17 17 ALA 16 ALA 18 18 ALA 17 ALA 19 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7380289334755 VDW energy between peptide-group centers: -20.3485333918057 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.68527 2 ALA 4 ALA 6 -0.80442 3 ALA 4 ALA 7 -0.31788 4 ALA 5 ALA 7 -1.27235 5 ALA 5 ALA 8 -0.78781 6 ALA 6 ALA 8 -1.39816 7 ALA 6 ALA 9 -0.64157 8 ALA 7 ALA 9 -1.21035 9 ALA 8 ALA 10 -0.74697 10 ALA 19 ALA 21 -0.57297 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.68527 2 ALA 4 ALA 6 -0.80442 3 ALA 4 ALA 7 -0.31788 4 ALA 5 ALA 7 -1.27235 5 ALA 5 ALA 8 -0.78781 6 ALA 6 ALA 8 -1.39816 7 ALA 6 ALA 9 -0.64157 8 ALA 7 ALA 9 -1.21035 9 ALA 8 ALA 10 -0.74697 10 ALA 19 ALA 21 -0.57297 Helix 1 4 10 UNRES seq: helix 5 11 Velocities reset to random values, time 6513.92 Momenta zeroed out, time 6513.92 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 6 ALA 10 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.2316162458547 VDW energy between peptide-group centers: -16.2216803905054 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.65306 2 ALA 4 ALA 6 -0.90624 3 ALA 4 ALA 7 -0.36914 4 ALA 5 ALA 7 -1.50164 5 ALA 5 ALA 8 -0.87112 6 ALA 6 ALA 8 -1.52432 7 ALA 6 ALA 9 -1.01690 8 ALA 7 ALA 9 -1.83686 9 ALA 7 ALA 10 -0.45247 10 ALA 8 ALA 10 -0.87379 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.65306 2 ALA 4 ALA 6 -0.90624 3 ALA 4 ALA 7 -0.36914 4 ALA 5 ALA 7 -1.50164 5 ALA 5 ALA 8 -0.87112 6 ALA 6 ALA 8 -1.52432 7 ALA 6 ALA 9 -1.01690 8 ALA 7 ALA 9 -1.83686 9 ALA 7 ALA 10 -0.45247 10 ALA 8 ALA 10 -0.87379 Helix 1 4 11 UNRES seq: helix 5 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 15 ALA 17 16 ALA 16 ALA 18 17 ALA 16 ALA 19 18 ALA 17 ALA 19 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.3136840443242 VDW energy between peptide-group centers: -19.5043349046512 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.58721 2 ALA 3 ALA 5 -1.19593 3 ALA 3 ALA 6 -0.34726 4 ALA 4 ALA 6 -1.07259 5 ALA 4 ALA 7 -0.36372 6 ALA 5 ALA 7 -1.28614 7 ALA 5 ALA 8 -0.42453 8 ALA 6 ALA 8 -1.00262 9 ALA 6 ALA 9 -0.32640 10 ALA 7 ALA 9 -0.92499 11 ALA 16 ALA 18 -0.76918 12 ALA 17 ALA 19 -0.51433 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.58721 2 ALA 3 ALA 5 -1.19593 3 ALA 3 ALA 6 -0.34726 4 ALA 4 ALA 6 -1.07259 5 ALA 4 ALA 7 -0.36372 6 ALA 5 ALA 7 -1.28614 7 ALA 5 ALA 8 -0.42453 8 ALA 6 ALA 8 -1.00262 9 ALA 6 ALA 9 -0.32640 10 ALA 7 ALA 9 -0.92499 11 ALA 16 ALA 18 -0.76918 12 ALA 17 ALA 19 -0.51433 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 18 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 8 ALA 10 16 ALA 15 ALA 17 17 ALA 15 ALA 18 18 ALA 16 ALA 18 19 ALA 16 ALA 19 20 ALA 17 ALA 19 21 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7850681063637 VDW energy between peptide-group centers: -20.6206757005658 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.62463 2 ALA 2 ALA 5 -0.31318 3 ALA 3 ALA 5 -1.36056 4 ALA 3 ALA 6 -0.75624 5 ALA 4 ALA 6 -1.07378 6 ALA 4 ALA 7 -0.37265 7 ALA 5 ALA 7 -1.16428 8 ALA 5 ALA 8 -0.42825 9 ALA 6 ALA 8 -1.22222 10 ALA 7 ALA 9 -0.61406 11 ALA 16 ALA 18 -0.86750 12 ALA 17 ALA 19 -0.54633 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.62463 2 ALA 2 ALA 5 -0.31318 3 ALA 3 ALA 5 -1.36056 4 ALA 3 ALA 6 -0.75624 5 ALA 4 ALA 6 -1.07378 6 ALA 4 ALA 7 -0.37265 7 ALA 5 ALA 7 -1.16428 8 ALA 5 ALA 8 -0.42825 9 ALA 6 ALA 8 -1.22222 10 ALA 7 ALA 9 -0.61406 11 ALA 16 ALA 18 -0.86750 12 ALA 17 ALA 19 -0.54633 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 18 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 14 ALA 16 17 ALA 15 ALA 17 18 ALA 15 ALA 18 19 ALA 15 ALA 19 20 ALA 16 ALA 18 21 ALA 16 ALA 19 22 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.4991788853688 VDW energy between peptide-group centers: -19.9390960670802 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.55463 2 ALA 3 ALA 5 -1.68926 3 ALA 4 ALA 6 -0.59107 4 ALA 5 ALA 7 -1.25250 5 ALA 5 ALA 8 -0.45209 6 ALA 6 ALA 8 -1.16433 7 ALA 6 ALA 9 -0.35396 8 ALA 7 ALA 9 -1.05101 9 ALA 8 ALA 10 -0.84593 10 ALA 17 ALA 19 -1.00939 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.55463 2 ALA 3 ALA 5 -1.68926 3 ALA 4 ALA 6 -0.59107 4 ALA 5 ALA 7 -1.25250 5 ALA 5 ALA 8 -0.45209 6 ALA 6 ALA 8 -1.16433 7 ALA 6 ALA 9 -0.35396 8 ALA 7 ALA 9 -1.05101 9 ALA 8 ALA 10 -0.84593 10 ALA 17 ALA 19 -1.00939 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 6 ALA 10 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 D 12 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 10 D 12 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 14 ALA 19 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 15 ALA 19 28 ALA 15 ALA 20 29 ALA 16 ALA 18 30 ALA 16 ALA 19 31 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.6770291486245 VDW energy between peptide-group centers: -20.7236076234109 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.68487 2 ALA 3 ALA 5 -0.88718 3 ALA 4 ALA 6 -0.98213 4 ALA 4 ALA 7 -0.32075 5 ALA 5 ALA 7 -1.45489 6 ALA 5 ALA 8 -0.83043 7 ALA 6 ALA 8 -1.56891 8 ALA 6 ALA 9 -0.83509 9 ALA 7 ALA 9 -1.39092 10 ALA 7 ALA 10 -0.74511 11 ALA 8 ALA 10 -1.39958 12 ALA 15 ALA 19 -0.32045 13 ALA 16 ALA 18 -0.74028 14 ALA 16 ALA 19 -0.37630 15 ALA 17 ALA 19 -1.43316 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.68487 2 ALA 3 ALA 5 -0.88718 3 ALA 4 ALA 6 -0.98213 4 ALA 4 ALA 7 -0.32075 5 ALA 5 ALA 7 -1.45489 6 ALA 5 ALA 8 -0.83043 7 ALA 6 ALA 8 -1.56891 8 ALA 6 ALA 9 -0.83509 9 ALA 7 ALA 9 -1.39092 10 ALA 7 ALA 10 -0.74511 11 ALA 8 ALA 10 -1.39958 12 ALA 15 ALA 19 -0.32045 13 ALA 16 ALA 18 -0.74028 14 ALA 16 ALA 19 -0.37630 15 ALA 17 ALA 19 -1.43316 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 14 ALA 19 21 ALA 14 ALA 20 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 15 ALA 20 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 16 ALA 20 29 ALA 17 ALA 19 30 ALA 18 ALA 20 31 ALA 19 ALA 21 Hairpins: ALA 14 ALA 15 ALA 16 ALA 20 ALA 19 ALA 18 Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.5577538262442 VDW energy between peptide-group centers: -22.4913357054403 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.84711 2 ALA 3 ALA 5 -0.75437 3 ALA 4 ALA 6 -1.35090 4 ALA 4 ALA 7 -0.75499 5 ALA 5 ALA 7 -1.25187 6 ALA 5 ALA 8 -0.44813 7 ALA 6 ALA 8 -0.90043 8 ALA 6 ALA 9 -0.40515 9 ALA 7 ALA 9 -1.33663 10 ALA 8 ALA 10 -0.51940 11 ALA 15 ALA 19 -0.34662 12 ALA 16 ALA 18 -1.22108 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.84711 2 ALA 3 ALA 5 -0.75437 3 ALA 4 ALA 6 -1.35090 4 ALA 4 ALA 7 -0.75499 5 ALA 5 ALA 7 -1.25187 6 ALA 5 ALA 8 -0.44813 7 ALA 6 ALA 8 -0.90043 8 ALA 6 ALA 9 -0.40515 9 ALA 7 ALA 9 -1.33663 10 ALA 8 ALA 10 -0.51940 11 ALA 15 ALA 19 -0.34662 12 ALA 16 ALA 18 -1.22108 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 13 ALA 15 21 ALA 13 ALA 19 22 ALA 14 ALA 16 23 ALA 14 ALA 19 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 16 ALA 20 30 ALA 17 ALA 19 31 ALA 17 ALA 20 32 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.8562908363502 VDW energy between peptide-group centers: -23.1378076544173 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.75920 2 ALA 3 ALA 5 -0.74838 3 ALA 3 ALA 6 -0.36627 4 ALA 4 ALA 6 -1.55020 5 ALA 4 ALA 7 -0.68592 6 ALA 5 ALA 7 -1.19494 7 ALA 5 ALA 8 -0.42418 8 ALA 6 ALA 8 -1.06681 9 ALA 6 ALA 9 -0.36478 10 ALA 7 ALA 9 -1.07556 11 ALA 8 ALA 10 -0.89632 12 ALA 15 ALA 19 -0.44892 13 ALA 16 ALA 18 -1.08752 14 ALA 16 ALA 19 -0.49529 15 ALA 17 ALA 19 -1.03379 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.75920 2 ALA 3 ALA 5 -0.74838 3 ALA 3 ALA 6 -0.36627 4 ALA 4 ALA 6 -1.55020 5 ALA 4 ALA 7 -0.68592 6 ALA 5 ALA 7 -1.19494 7 ALA 5 ALA 8 -0.42418 8 ALA 6 ALA 8 -1.06681 9 ALA 6 ALA 9 -0.36478 10 ALA 7 ALA 9 -1.07556 11 ALA 8 ALA 10 -0.89632 12 ALA 15 ALA 19 -0.44892 13 ALA 16 ALA 18 -1.08752 14 ALA 16 ALA 19 -0.49529 15 ALA 17 ALA 19 -1.03379 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 13 ALA 19 20 ALA 14 ALA 16 21 ALA 14 ALA 19 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 16 ALA 20 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.4275492368610 VDW energy between peptide-group centers: -23.0561887884161 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.05661 2 ALA 2 ALA 5 -0.51650 3 ALA 3 ALA 5 -1.59707 4 ALA 3 ALA 6 -0.54638 5 ALA 4 ALA 6 -1.06071 6 ALA 4 ALA 7 -0.46468 7 ALA 5 ALA 7 -1.58079 8 ALA 5 ALA 8 -0.84897 9 ALA 6 ALA 8 -1.45305 10 ALA 6 ALA 9 -0.46673 11 ALA 7 ALA 9 -0.87881 12 ALA 7 ALA 10 -0.35916 13 ALA 8 ALA 10 -1.11161 14 ALA 16 ALA 18 -1.02231 15 ALA 17 ALA 19 -0.55375 16 ALA 17 ALA 20 -0.48577 17 ALA 18 ALA 20 -0.67244 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.05661 2 ALA 2 ALA 5 -0.51650 3 ALA 3 ALA 5 -1.59707 4 ALA 3 ALA 6 -0.54638 5 ALA 4 ALA 6 -1.06071 6 ALA 4 ALA 7 -0.46468 7 ALA 5 ALA 7 -1.58079 8 ALA 5 ALA 8 -0.84897 9 ALA 6 ALA 8 -1.45305 10 ALA 6 ALA 9 -0.46673 11 ALA 7 ALA 9 -0.87881 12 ALA 7 ALA 10 -0.35916 13 ALA 8 ALA 10 -1.11161 14 ALA 16 ALA 18 -1.02231 15 ALA 17 ALA 19 -0.55375 16 ALA 17 ALA 20 -0.48577 17 ALA 18 ALA 20 -0.67244 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 10 D 12 22 ALA 14 ALA 19 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 15 ALA 19 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.3320941702266 VDW energy between peptide-group centers: -20.7962578857369 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.89170 2 ALA 2 ALA 5 -0.46072 3 ALA 3 ALA 5 -1.47590 4 ALA 3 ALA 6 -0.55933 5 ALA 4 ALA 6 -1.01202 6 ALA 4 ALA 7 -0.52657 7 ALA 5 ALA 7 -1.40445 8 ALA 5 ALA 8 -0.64254 9 ALA 6 ALA 8 -1.04044 10 ALA 6 ALA 9 -0.58598 11 ALA 7 ALA 9 -1.21901 12 ALA 8 ALA 10 -0.52515 13 ALA 16 ALA 18 -0.98555 14 ALA 17 ALA 19 -0.69077 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.89170 2 ALA 2 ALA 5 -0.46072 3 ALA 3 ALA 5 -1.47590 4 ALA 3 ALA 6 -0.55933 5 ALA 4 ALA 6 -1.01202 6 ALA 4 ALA 7 -0.52657 7 ALA 5 ALA 7 -1.40445 8 ALA 5 ALA 8 -0.64254 9 ALA 6 ALA 8 -1.04044 10 ALA 6 ALA 9 -0.58598 11 ALA 7 ALA 9 -1.21901 12 ALA 8 ALA 10 -0.52515 13 ALA 16 ALA 18 -0.98555 14 ALA 17 ALA 19 -0.69077 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.3670886050515 VDW energy between peptide-group centers: -20.0894742129263 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.90148 2 ALA 2 ALA 5 -0.38959 3 ALA 3 ALA 5 -1.17374 4 ALA 3 ALA 6 -0.68495 5 ALA 4 ALA 6 -1.44217 6 ALA 4 ALA 7 -0.70310 7 ALA 5 ALA 7 -1.33241 8 ALA 5 ALA 8 -0.53718 9 ALA 6 ALA 8 -1.25476 10 ALA 6 ALA 9 -0.58335 11 ALA 7 ALA 9 -1.28467 12 ALA 16 ALA 18 -0.96115 13 ALA 17 ALA 19 -1.20106 14 ALA 18 ALA 20 -0.50492 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.90148 2 ALA 2 ALA 5 -0.38959 3 ALA 3 ALA 5 -1.17374 4 ALA 3 ALA 6 -0.68495 5 ALA 4 ALA 6 -1.44217 6 ALA 4 ALA 7 -0.70310 7 ALA 5 ALA 7 -1.33241 8 ALA 5 ALA 8 -0.53718 9 ALA 6 ALA 8 -1.25476 10 ALA 6 ALA 9 -0.58335 11 ALA 7 ALA 9 -1.28467 12 ALA 16 ALA 18 -0.96115 13 ALA 17 ALA 19 -1.20106 14 ALA 18 ALA 20 -0.50492 Helix 1 1 9 UNRES seq: helix 2 10 Velocities reset to random values, time 6613.35 Momenta zeroed out, time 6613.35 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 14 ALA 18 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 18 ALA 21 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.8728115484375 VDW energy between peptide-group centers: -19.8645333099697 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.79211 2 ALA 2 ALA 5 -0.40543 3 ALA 3 ALA 5 -1.44077 4 ALA 3 ALA 6 -0.61691 5 ALA 4 ALA 6 -1.17712 6 ALA 4 ALA 7 -0.50165 7 ALA 5 ALA 7 -1.44388 8 ALA 5 ALA 8 -0.62861 9 ALA 6 ALA 8 -1.27965 10 ALA 6 ALA 9 -0.35247 11 ALA 7 ALA 9 -0.89739 12 ALA 8 ALA 10 -0.68356 13 ALA 17 ALA 19 -0.82756 14 ALA 19 ALA 21 -1.16644 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.79211 2 ALA 2 ALA 5 -0.40543 3 ALA 3 ALA 5 -1.44077 4 ALA 3 ALA 6 -0.61691 5 ALA 4 ALA 6 -1.17712 6 ALA 4 ALA 7 -0.50165 7 ALA 5 ALA 7 -1.44388 8 ALA 5 ALA 8 -0.62861 9 ALA 6 ALA 8 -1.27965 10 ALA 6 ALA 9 -0.35247 11 ALA 7 ALA 9 -0.89739 12 ALA 8 ALA 10 -0.68356 13 ALA 17 ALA 19 -0.82756 14 ALA 19 ALA 21 -1.16644 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 26 ALA 18 ALA 21 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.5458674395169 VDW energy between peptide-group centers: -22.1796043094080 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.71441 2 ALA 2 ALA 5 -0.41182 3 ALA 3 ALA 5 -1.44362 4 ALA 3 ALA 6 -0.69354 5 ALA 4 ALA 6 -1.06909 6 ALA 4 ALA 7 -0.59401 7 ALA 5 ALA 7 -1.36739 8 ALA 5 ALA 8 -0.65754 9 ALA 6 ALA 8 -1.03488 10 ALA 7 ALA 9 -0.63392 11 ALA 8 ALA 10 -0.73693 12 ALA 16 ALA 18 -0.54421 13 ALA 17 ALA 19 -0.73943 14 ALA 18 ALA 20 -0.84540 15 ALA 19 ALA 21 -0.81112 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.71441 2 ALA 2 ALA 5 -0.41182 3 ALA 3 ALA 5 -1.44362 4 ALA 3 ALA 6 -0.69354 5 ALA 4 ALA 6 -1.06909 6 ALA 4 ALA 7 -0.59401 7 ALA 5 ALA 7 -1.36739 8 ALA 5 ALA 8 -0.65754 9 ALA 6 ALA 8 -1.03488 10 ALA 7 ALA 9 -0.63392 11 ALA 8 ALA 10 -0.73693 12 ALA 16 ALA 18 -0.54421 13 ALA 17 ALA 19 -0.73943 14 ALA 18 ALA 20 -0.84540 15 ALA 19 ALA 21 -0.81112 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.2762954495814 VDW energy between peptide-group centers: -21.5816980154305 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.32118 2 ALA 2 ALA 5 -0.49054 3 ALA 3 ALA 5 -1.15076 4 ALA 3 ALA 6 -0.45084 5 ALA 4 ALA 6 -1.46562 6 ALA 4 ALA 7 -1.07072 7 ALA 5 ALA 7 -1.81366 8 ALA 5 ALA 8 -0.67536 9 ALA 6 ALA 8 -0.95975 10 ALA 6 ALA 9 -0.37228 11 ALA 7 ALA 9 -1.07892 12 ALA 7 ALA 10 -0.33267 13 ALA 8 ALA 10 -0.85971 14 ALA 16 ALA 18 -0.74454 15 ALA 17 ALA 19 -0.70819 16 ALA 18 ALA 20 -0.91927 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.32118 2 ALA 2 ALA 5 -0.49054 3 ALA 3 ALA 5 -1.15076 4 ALA 3 ALA 6 -0.45084 5 ALA 4 ALA 6 -1.46562 6 ALA 4 ALA 7 -1.07072 7 ALA 5 ALA 7 -1.81366 8 ALA 5 ALA 8 -0.67536 9 ALA 6 ALA 8 -0.95975 10 ALA 6 ALA 9 -0.37228 11 ALA 7 ALA 9 -1.07892 12 ALA 7 ALA 10 -0.33267 13 ALA 8 ALA 10 -0.85971 14 ALA 16 ALA 18 -0.74454 15 ALA 17 ALA 19 -0.70819 16 ALA 18 ALA 20 -0.91927 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 6 ALA 10 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 9 ALA 18 20 ALA 10 D 12 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.9936738016013 VDW energy between peptide-group centers: -24.4648658580233 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.12962 2 ALA 3 ALA 5 -0.66430 3 ALA 4 ALA 6 -1.14215 4 ALA 4 ALA 7 -0.42229 5 ALA 5 ALA 7 -1.14543 6 ALA 5 ALA 8 -0.35581 7 ALA 6 ALA 8 -0.88156 8 ALA 6 ALA 9 -0.59313 9 ALA 7 ALA 9 -1.35207 10 ALA 7 ALA 10 -0.35050 11 ALA 8 ALA 10 -0.61692 12 ALA 16 ALA 18 -0.66443 13 ALA 17 ALA 19 -1.03230 14 ALA 17 ALA 20 -0.49161 15 ALA 18 ALA 20 -1.04457 16 ALA 19 ALA 21 -1.20715 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.12962 2 ALA 3 ALA 5 -0.66430 3 ALA 4 ALA 6 -1.14215 4 ALA 4 ALA 7 -0.42229 5 ALA 5 ALA 7 -1.14543 6 ALA 5 ALA 8 -0.35581 7 ALA 6 ALA 8 -0.88156 8 ALA 6 ALA 9 -0.59313 9 ALA 7 ALA 9 -1.35207 10 ALA 7 ALA 10 -0.35050 11 ALA 8 ALA 10 -0.61692 12 ALA 16 ALA 18 -0.66443 13 ALA 17 ALA 19 -1.03230 14 ALA 17 ALA 20 -0.49161 15 ALA 18 ALA 20 -1.04457 16 ALA 19 ALA 21 -1.20715 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 9 ALA 18 18 ALA 10 D 12 19 ALA 14 ALA 16 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.2784875330547 VDW energy between peptide-group centers: -24.7043553422430 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.01678 2 ALA 2 ALA 5 -0.34537 3 ALA 3 ALA 5 -0.70616 4 ALA 4 ALA 6 -1.10430 5 ALA 4 ALA 7 -0.50526 6 ALA 5 ALA 7 -1.26889 7 ALA 5 ALA 8 -0.68409 8 ALA 6 ALA 8 -1.39352 9 ALA 6 ALA 9 -0.62262 10 ALA 7 ALA 9 -1.17403 11 ALA 8 ALA 10 -0.86425 12 ALA 16 ALA 18 -0.78203 13 ALA 17 ALA 19 -0.75547 14 ALA 18 ALA 20 -0.71671 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.01678 2 ALA 2 ALA 5 -0.34537 3 ALA 3 ALA 5 -0.70616 4 ALA 4 ALA 6 -1.10430 5 ALA 4 ALA 7 -0.50526 6 ALA 5 ALA 7 -1.26889 7 ALA 5 ALA 8 -0.68409 8 ALA 6 ALA 8 -1.39352 9 ALA 6 ALA 9 -0.62262 10 ALA 7 ALA 9 -1.17403 11 ALA 8 ALA 10 -0.86425 12 ALA 16 ALA 18 -0.78203 13 ALA 17 ALA 19 -0.75547 14 ALA 18 ALA 20 -0.71671 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 26 ALA 18 ALA 21 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.5970099155307 VDW energy between peptide-group centers: -18.4670705284679 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.12441 2 ALA 2 ALA 5 -0.61715 3 ALA 3 ALA 5 -1.37678 4 ALA 3 ALA 6 -0.69836 5 ALA 4 ALA 6 -1.24716 6 ALA 4 ALA 7 -0.63336 7 ALA 5 ALA 7 -1.33854 8 ALA 5 ALA 8 -0.87939 9 ALA 6 ALA 8 -1.62830 10 ALA 7 ALA 9 -0.59935 11 ALA 8 ALA 10 -0.93538 12 ALA 17 ALA 19 -1.48758 13 ALA 18 ALA 20 -1.21542 14 ALA 19 ALA 21 -0.88558 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.12441 2 ALA 2 ALA 5 -0.61715 3 ALA 3 ALA 5 -1.37678 4 ALA 3 ALA 6 -0.69836 5 ALA 4 ALA 6 -1.24716 6 ALA 4 ALA 7 -0.63336 7 ALA 5 ALA 7 -1.33854 8 ALA 5 ALA 8 -0.87939 9 ALA 6 ALA 8 -1.62830 10 ALA 7 ALA 9 -0.59935 11 ALA 8 ALA 10 -0.93538 12 ALA 17 ALA 19 -1.48758 13 ALA 18 ALA 20 -1.21542 14 ALA 19 ALA 21 -0.88558 Helix 1 1 8 UNRES seq: helix 2 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 16 ALA 19 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.4847022868513 VDW energy between peptide-group centers: -22.2388961152124 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.84027 2 ALA 2 ALA 5 -0.40105 3 ALA 3 ALA 5 -1.26149 4 ALA 3 ALA 6 -0.44028 5 ALA 4 ALA 6 -0.90987 6 ALA 4 ALA 7 -0.52762 7 ALA 5 ALA 7 -1.50029 8 ALA 5 ALA 8 -0.61571 9 ALA 6 ALA 8 -1.03307 10 ALA 7 ALA 9 -0.62519 11 ALA 8 ALA 10 -0.61377 12 ALA 17 ALA 19 -1.11705 13 ALA 19 ALA 21 -0.52952 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.84027 2 ALA 2 ALA 5 -0.40105 3 ALA 3 ALA 5 -1.26149 4 ALA 3 ALA 6 -0.44028 5 ALA 4 ALA 6 -0.90987 6 ALA 4 ALA 7 -0.52762 7 ALA 5 ALA 7 -1.50029 8 ALA 5 ALA 8 -0.61571 9 ALA 6 ALA 8 -1.03307 10 ALA 7 ALA 9 -0.62519 11 ALA 8 ALA 10 -0.61377 12 ALA 17 ALA 19 -1.11705 13 ALA 19 ALA 21 -0.52952 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 14 ALA 16 16 ALA 14 ALA 18 17 ALA 15 ALA 17 18 ALA 15 ALA 18 19 ALA 16 ALA 18 20 ALA 17 ALA 19 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.4552501847265 VDW energy between peptide-group centers: -22.7876926003946 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.04097 2 ALA 3 ALA 5 -0.98989 3 ALA 3 ALA 6 -0.33717 4 ALA 4 ALA 6 -1.22120 5 ALA 4 ALA 7 -0.50342 6 ALA 5 ALA 7 -1.22088 7 ALA 5 ALA 8 -0.54613 8 ALA 6 ALA 8 -1.30405 9 ALA 7 ALA 9 -0.66961 10 ALA 8 ALA 10 -0.65467 11 ALA 15 ALA 18 -0.30931 12 ALA 17 ALA 19 -0.82870 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.04097 2 ALA 3 ALA 5 -0.98989 3 ALA 3 ALA 6 -0.33717 4 ALA 4 ALA 6 -1.22120 5 ALA 4 ALA 7 -0.50342 6 ALA 5 ALA 7 -1.22088 7 ALA 5 ALA 8 -0.54613 8 ALA 6 ALA 8 -1.30405 9 ALA 7 ALA 9 -0.66961 10 ALA 8 ALA 10 -0.65467 11 ALA 15 ALA 18 -0.30931 12 ALA 17 ALA 19 -0.82870 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.3318033078043 VDW energy between peptide-group centers: -26.4673313242495 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.83280 2 ALA 3 ALA 5 -0.85127 3 ALA 3 ALA 6 -0.34822 4 ALA 4 ALA 6 -1.44084 5 ALA 4 ALA 7 -0.71430 6 ALA 5 ALA 7 -1.26697 7 ALA 5 ALA 8 -0.71125 8 ALA 6 ALA 8 -1.30466 9 ALA 6 ALA 9 -0.48906 10 ALA 7 ALA 9 -0.92589 11 ALA 8 ALA 10 -0.63068 12 ALA 14 ALA 18 -0.54344 13 ALA 15 ALA 17 -0.73007 14 ALA 15 ALA 18 -0.38764 15 ALA 17 ALA 19 -0.94682 16 ALA 18 ALA 20 -0.74199 17 ALA 19 ALA 21 -0.56996 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.83280 2 ALA 3 ALA 5 -0.85127 3 ALA 3 ALA 6 -0.34822 4 ALA 4 ALA 6 -1.44084 5 ALA 4 ALA 7 -0.71430 6 ALA 5 ALA 7 -1.26697 7 ALA 5 ALA 8 -0.71125 8 ALA 6 ALA 8 -1.30466 9 ALA 6 ALA 9 -0.48906 10 ALA 7 ALA 9 -0.92589 11 ALA 8 ALA 10 -0.63068 12 ALA 14 ALA 18 -0.54344 13 ALA 15 ALA 17 -0.73007 14 ALA 17 ALA 19 -0.94682 15 ALA 18 ALA 20 -0.74199 16 ALA 19 ALA 21 -0.56996 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 13 ALA 18 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 14 ALA 19 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -19.3307769620931 VDW energy between peptide-group centers: -27.5710411768023 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.70392 2 ALA 3 ALA 5 -1.33226 3 ALA 3 ALA 6 -0.47772 4 ALA 4 ALA 6 -1.03235 5 ALA 4 ALA 7 -0.47662 6 ALA 5 ALA 7 -1.51474 7 ALA 5 ALA 8 -0.76349 8 ALA 6 ALA 8 -1.34103 9 ALA 6 ALA 9 -0.76763 10 ALA 7 ALA 9 -1.33284 11 ALA 8 ALA 10 -0.53792 12 ALA 13 ALA 18 -0.39983 13 ALA 14 ALA 17 -0.31911 14 ALA 14 ALA 18 -0.94283 15 ALA 15 ALA 17 -0.87657 16 ALA 15 ALA 18 -0.49820 17 ALA 17 ALA 19 -1.05437 18 ALA 17 ALA 20 -0.32568 19 ALA 18 ALA 20 -0.71454 20 ALA 19 ALA 21 -0.95509 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.70392 2 ALA 3 ALA 5 -1.33226 3 ALA 3 ALA 6 -0.47772 4 ALA 4 ALA 6 -1.03235 5 ALA 4 ALA 7 -0.47662 6 ALA 5 ALA 7 -1.51474 7 ALA 5 ALA 8 -0.76349 8 ALA 6 ALA 8 -1.34103 9 ALA 6 ALA 9 -0.76763 10 ALA 7 ALA 9 -1.33284 11 ALA 8 ALA 10 -0.53792 12 ALA 14 ALA 18 -0.94283 13 ALA 15 ALA 17 -0.87657 14 ALA 17 ALA 19 -1.05437 15 ALA 17 ALA 20 -0.32568 16 ALA 18 ALA 20 -0.71454 17 ALA 19 ALA 21 -0.95509 Helix 1 2 9 UNRES seq: helix 3 10 Velocities reset to random values, time 6705.62 Momenta zeroed out, time 6705.62 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 13 ALA 18 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 17 ALA 21 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.2789694996053 VDW energy between peptide-group centers: -25.0241662560048 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.41759 2 ALA 3 ALA 6 -0.53931 3 ALA 4 ALA 6 -0.79591 4 ALA 5 ALA 7 -1.02129 5 ALA 5 ALA 8 -0.47607 6 ALA 6 ALA 8 -1.44843 7 ALA 6 ALA 9 -0.57338 8 ALA 7 ALA 9 -1.03904 9 ALA 8 ALA 10 -0.60902 10 ALA 14 ALA 18 -0.46136 11 ALA 15 ALA 17 -0.63429 12 ALA 15 ALA 18 -0.34294 13 ALA 17 ALA 19 -1.74703 14 ALA 17 ALA 20 -0.77138 15 ALA 18 ALA 20 -0.99723 16 ALA 18 ALA 21 -0.31667 17 ALA 19 ALA 21 -0.75194 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.41759 2 ALA 3 ALA 6 -0.53931 3 ALA 4 ALA 6 -0.79591 4 ALA 5 ALA 7 -1.02129 5 ALA 5 ALA 8 -0.47607 6 ALA 6 ALA 8 -1.44843 7 ALA 6 ALA 9 -0.57338 8 ALA 7 ALA 9 -1.03904 9 ALA 8 ALA 10 -0.60902 10 ALA 14 ALA 18 -0.46136 11 ALA 15 ALA 17 -0.63429 12 ALA 17 ALA 19 -1.74703 13 ALA 17 ALA 20 -0.77138 14 ALA 18 ALA 20 -0.99723 15 ALA 18 ALA 21 -0.31667 16 ALA 19 ALA 21 -0.75194 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 13 ALA 18 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.2172773677912 VDW energy between peptide-group centers: -23.9556459589916 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.58262 2 ALA 3 ALA 5 -1.57158 3 ALA 3 ALA 6 -0.58526 4 ALA 4 ALA 6 -0.97997 5 ALA 4 ALA 7 -0.32119 6 ALA 5 ALA 7 -1.27408 7 ALA 5 ALA 8 -0.56734 8 ALA 6 ALA 8 -1.53920 9 ALA 6 ALA 9 -0.69515 10 ALA 7 ALA 9 -1.29876 11 ALA 8 ALA 10 -0.73039 12 ALA 14 ALA 17 -0.35567 13 ALA 14 ALA 18 -0.73376 14 ALA 15 ALA 17 -0.83036 15 ALA 15 ALA 18 -0.32254 16 ALA 17 ALA 19 -0.98230 17 ALA 17 ALA 20 -0.39512 18 ALA 18 ALA 20 -1.35169 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.58262 2 ALA 3 ALA 5 -1.57158 3 ALA 3 ALA 6 -0.58526 4 ALA 4 ALA 6 -0.97997 5 ALA 4 ALA 7 -0.32119 6 ALA 5 ALA 7 -1.27408 7 ALA 5 ALA 8 -0.56734 8 ALA 6 ALA 8 -1.53920 9 ALA 6 ALA 9 -0.69515 10 ALA 7 ALA 9 -1.29876 11 ALA 8 ALA 10 -0.73039 12 ALA 14 ALA 18 -0.73376 13 ALA 15 ALA 17 -0.83036 14 ALA 17 ALA 19 -0.98230 15 ALA 17 ALA 20 -0.39512 16 ALA 18 ALA 20 -1.35169 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.4958562889903 VDW energy between peptide-group centers: -22.2862116304506 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.70885 2 ALA 3 ALA 5 -0.93042 3 ALA 3 ALA 6 -0.48095 4 ALA 4 ALA 6 -1.73687 5 ALA 4 ALA 7 -0.96411 6 ALA 5 ALA 7 -1.59638 7 ALA 5 ALA 8 -0.69368 8 ALA 6 ALA 8 -1.35229 9 ALA 6 ALA 9 -0.63576 10 ALA 7 ALA 9 -1.23487 11 ALA 7 ALA 10 -0.33578 12 ALA 8 ALA 10 -0.81144 13 ALA 14 ALA 18 -0.49683 14 ALA 15 ALA 17 -0.86179 15 ALA 15 ALA 18 -0.35522 16 ALA 17 ALA 19 -0.73074 17 ALA 18 ALA 20 -0.79526 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.70885 2 ALA 3 ALA 5 -0.93042 3 ALA 3 ALA 6 -0.48095 4 ALA 4 ALA 6 -1.73687 5 ALA 4 ALA 7 -0.96411 6 ALA 5 ALA 7 -1.59638 7 ALA 5 ALA 8 -0.69368 8 ALA 6 ALA 8 -1.35229 9 ALA 6 ALA 9 -0.63576 10 ALA 7 ALA 9 -1.23487 11 ALA 7 ALA 10 -0.33578 12 ALA 8 ALA 10 -0.81144 13 ALA 14 ALA 18 -0.49683 14 ALA 15 ALA 17 -0.86179 15 ALA 17 ALA 19 -0.73074 16 ALA 18 ALA 20 -0.79526 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.6966517035156 VDW energy between peptide-group centers: -22.8941282831297 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60624 2 ALA 3 ALA 5 -1.05892 3 ALA 3 ALA 6 -0.38834 4 ALA 4 ALA 6 -1.21102 5 ALA 4 ALA 7 -0.78738 6 ALA 5 ALA 7 -1.58289 7 ALA 5 ALA 8 -0.61234 8 ALA 6 ALA 8 -1.06210 9 ALA 7 ALA 9 -0.80115 10 ALA 8 ALA 10 -0.79188 11 ALA 14 ALA 18 -0.32769 12 ALA 15 ALA 17 -0.69372 13 ALA 17 ALA 19 -1.22538 14 ALA 18 ALA 20 -0.85363 15 ALA 19 ALA 21 -0.71382 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60624 2 ALA 3 ALA 5 -1.05892 3 ALA 3 ALA 6 -0.38834 4 ALA 4 ALA 6 -1.21102 5 ALA 4 ALA 7 -0.78738 6 ALA 5 ALA 7 -1.58289 7 ALA 5 ALA 8 -0.61234 8 ALA 6 ALA 8 -1.06210 9 ALA 7 ALA 9 -0.80115 10 ALA 8 ALA 10 -0.79188 11 ALA 14 ALA 18 -0.32769 12 ALA 15 ALA 17 -0.69372 13 ALA 17 ALA 19 -1.22538 14 ALA 18 ALA 20 -0.85363 15 ALA 19 ALA 21 -0.71382 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.7510556874708 VDW energy between peptide-group centers: -20.7090762282340 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.76527 2 ALA 3 ALA 5 -1.61803 3 ALA 3 ALA 6 -0.63286 4 ALA 4 ALA 6 -1.30657 5 ALA 4 ALA 7 -0.57561 6 ALA 5 ALA 7 -1.30894 7 ALA 5 ALA 8 -0.36421 8 ALA 6 ALA 8 -0.88067 9 ALA 8 ALA 10 -1.10181 10 ALA 15 ALA 17 -0.55396 11 ALA 17 ALA 19 -0.89526 12 ALA 18 ALA 20 -0.77313 13 ALA 19 ALA 21 -0.79571 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.76527 2 ALA 3 ALA 5 -1.61803 3 ALA 3 ALA 6 -0.63286 4 ALA 4 ALA 6 -1.30657 5 ALA 4 ALA 7 -0.57561 6 ALA 5 ALA 7 -1.30894 7 ALA 5 ALA 8 -0.36421 8 ALA 6 ALA 8 -0.88067 9 ALA 8 ALA 10 -1.10181 10 ALA 15 ALA 17 -0.55396 11 ALA 17 ALA 19 -0.89526 12 ALA 18 ALA 20 -0.77313 13 ALA 19 ALA 21 -0.79571 Helix 1 2 8 UNRES seq: helix 3 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 14 ALA 16 19 ALA 14 ALA 18 20 ALA 14 ALA 19 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.3839795062449 VDW energy between peptide-group centers: -22.6954527403164 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.70818 2 ALA 3 ALA 5 -1.10464 3 ALA 3 ALA 6 -0.52139 4 ALA 4 ALA 6 -1.13452 5 ALA 4 ALA 7 -0.42465 6 ALA 5 ALA 7 -1.11926 7 ALA 6 ALA 8 -1.00777 8 ALA 8 ALA 10 -1.29989 9 ALA 14 ALA 18 -0.34178 10 ALA 15 ALA 18 -0.46828 11 ALA 16 ALA 18 -0.77220 12 ALA 17 ALA 19 -1.37883 13 ALA 18 ALA 20 -0.62441 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.70818 2 ALA 3 ALA 5 -1.10464 3 ALA 3 ALA 6 -0.52139 4 ALA 4 ALA 6 -1.13452 5 ALA 4 ALA 7 -0.42465 6 ALA 5 ALA 7 -1.11926 7 ALA 6 ALA 8 -1.00777 8 ALA 8 ALA 10 -1.29989 9 ALA 15 ALA 18 -0.46828 10 ALA 16 ALA 18 -0.77220 11 ALA 17 ALA 19 -1.37883 12 ALA 18 ALA 20 -0.62441 Helix 1 2 8 UNRES seq: helix 3 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.7411851181707 VDW energy between peptide-group centers: -19.4014047028838 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.82863 2 ALA 2 ALA 5 -0.33644 3 ALA 3 ALA 5 -1.58763 4 ALA 3 ALA 6 -0.68312 5 ALA 4 ALA 6 -1.36350 6 ALA 4 ALA 7 -0.80405 7 ALA 5 ALA 7 -1.58273 8 ALA 5 ALA 8 -0.51879 9 ALA 6 ALA 8 -0.97875 10 ALA 7 ALA 9 -0.87931 11 ALA 8 ALA 10 -0.54532 12 ALA 16 ALA 18 -0.61295 13 ALA 16 ALA 19 -0.30095 14 ALA 17 ALA 19 -1.65972 15 ALA 18 ALA 20 -0.52948 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.82863 2 ALA 2 ALA 5 -0.33644 3 ALA 3 ALA 5 -1.58763 4 ALA 3 ALA 6 -0.68312 5 ALA 4 ALA 6 -1.36350 6 ALA 4 ALA 7 -0.80405 7 ALA 5 ALA 7 -1.58273 8 ALA 5 ALA 8 -0.51879 9 ALA 6 ALA 8 -0.97875 10 ALA 7 ALA 9 -0.87931 11 ALA 8 ALA 10 -0.54532 12 ALA 16 ALA 18 -0.61295 13 ALA 16 ALA 19 -0.30095 14 ALA 17 ALA 19 -1.65972 15 ALA 18 ALA 20 -0.52948 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.0010917635385 VDW energy between peptide-group centers: -21.3720225848793 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.00372 2 ALA 3 ALA 5 -0.99257 3 ALA 3 ALA 6 -0.39826 4 ALA 4 ALA 6 -1.54520 5 ALA 4 ALA 7 -0.66267 6 ALA 5 ALA 7 -1.27017 7 ALA 5 ALA 8 -0.69901 8 ALA 6 ALA 8 -1.33553 9 ALA 6 ALA 9 -0.76056 10 ALA 7 ALA 9 -1.17515 11 ALA 15 ALA 18 -0.35366 12 ALA 17 ALA 19 -0.77751 13 ALA 18 ALA 20 -0.81077 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.00372 2 ALA 3 ALA 5 -0.99257 3 ALA 3 ALA 6 -0.39826 4 ALA 4 ALA 6 -1.54520 5 ALA 4 ALA 7 -0.66267 6 ALA 5 ALA 7 -1.27017 7 ALA 5 ALA 8 -0.69901 8 ALA 6 ALA 8 -1.33553 9 ALA 6 ALA 9 -0.76056 10 ALA 7 ALA 9 -1.17515 11 ALA 15 ALA 18 -0.35366 12 ALA 17 ALA 19 -0.77751 13 ALA 18 ALA 20 -0.81077 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 10 ALA 13 18 ALA 11 ALA 13 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.8007606713936 VDW energy between peptide-group centers: -20.4435784534662 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.72049 2 ALA 2 ALA 5 -0.36698 3 ALA 3 ALA 5 -1.50479 4 ALA 4 ALA 6 -0.57382 5 ALA 5 ALA 7 -1.55120 6 ALA 5 ALA 8 -0.77232 7 ALA 6 ALA 8 -1.30850 8 ALA 6 ALA 9 -0.75127 9 ALA 7 ALA 9 -1.30967 10 ALA 16 ALA 18 -0.55912 11 ALA 17 ALA 19 -1.10656 12 ALA 17 ALA 20 -0.32668 13 ALA 18 ALA 20 -0.98716 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.72049 2 ALA 2 ALA 5 -0.36698 3 ALA 3 ALA 5 -1.50479 4 ALA 4 ALA 6 -0.57382 5 ALA 5 ALA 7 -1.55120 6 ALA 5 ALA 8 -0.77232 7 ALA 6 ALA 8 -1.30850 8 ALA 6 ALA 9 -0.75127 9 ALA 7 ALA 9 -1.30967 10 ALA 16 ALA 18 -0.55912 11 ALA 17 ALA 19 -1.10656 12 ALA 17 ALA 20 -0.32668 13 ALA 18 ALA 20 -0.98716 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 11 ALA 13 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 16 ALA 18 21 ALA 16 ALA 19 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 18 ALA 20 25 ALA 18 ALA 21 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.4117622540676 VDW energy between peptide-group centers: -21.9781666687621 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.81375 2 ALA 2 ALA 5 -0.48291 3 ALA 3 ALA 5 -1.46381 4 ALA 3 ALA 6 -0.50851 5 ALA 4 ALA 6 -0.92926 6 ALA 5 ALA 7 -0.64233 7 ALA 6 ALA 8 -1.24694 8 ALA 6 ALA 9 -0.57127 9 ALA 7 ALA 9 -1.06836 10 ALA 8 ALA 10 -0.84364 11 ALA 17 ALA 19 -1.31521 12 ALA 17 ALA 20 -0.56021 13 ALA 18 ALA 20 -1.17300 14 ALA 19 ALA 21 -0.86485 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.81375 2 ALA 2 ALA 5 -0.48291 3 ALA 3 ALA 5 -1.46381 4 ALA 3 ALA 6 -0.50851 5 ALA 4 ALA 6 -0.92926 6 ALA 5 ALA 7 -0.64233 7 ALA 6 ALA 8 -1.24694 8 ALA 6 ALA 9 -0.57127 9 ALA 7 ALA 9 -1.06836 10 ALA 8 ALA 10 -0.84364 11 ALA 17 ALA 19 -1.31521 12 ALA 17 ALA 20 -0.56021 13 ALA 18 ALA 20 -1.17300 14 ALA 19 ALA 21 -0.86485 Helix 1 1 7 UNRES seq: helix 2 8 Velocities reset to random values, time 6796.17 Momenta zeroed out, time 6796.17 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 14 ALA 16 17 ALA 14 ALA 18 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 16 ALA 19 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 18 ALA 20 25 ALA 18 ALA 21 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.8181730039920 VDW energy between peptide-group centers: -19.9478222210529 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.92569 2 ALA 2 ALA 5 -0.47515 3 ALA 3 ALA 5 -1.36552 4 ALA 3 ALA 6 -0.77451 5 ALA 4 ALA 6 -1.50753 6 ALA 5 ALA 7 -0.76146 7 ALA 6 ALA 8 -1.53306 8 ALA 6 ALA 9 -0.77845 9 ALA 7 ALA 9 -1.66248 10 ALA 8 ALA 10 -0.61969 11 ALA 17 ALA 19 -1.01934 12 ALA 17 ALA 20 -0.32286 13 ALA 18 ALA 20 -1.09695 14 ALA 19 ALA 21 -0.52664 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.92569 2 ALA 2 ALA 5 -0.47515 3 ALA 3 ALA 5 -1.36552 4 ALA 3 ALA 6 -0.77451 5 ALA 4 ALA 6 -1.50753 6 ALA 5 ALA 7 -0.76146 7 ALA 6 ALA 8 -1.53306 8 ALA 6 ALA 9 -0.77845 9 ALA 7 ALA 9 -1.66248 10 ALA 8 ALA 10 -0.61969 11 ALA 17 ALA 19 -1.01934 12 ALA 17 ALA 20 -0.32286 13 ALA 18 ALA 20 -1.09695 14 ALA 19 ALA 21 -0.52664 Helix 1 1 7 UNRES seq: helix 2 8 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 6 ALA 10 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.6611280891848 VDW energy between peptide-group centers: -24.7055206679701 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.74719 2 ALA 2 ALA 5 -0.34683 3 ALA 3 ALA 5 -1.27306 4 ALA 3 ALA 6 -0.43739 5 ALA 4 ALA 6 -0.86265 6 ALA 4 ALA 7 -0.48289 7 ALA 5 ALA 7 -1.46608 8 ALA 5 ALA 8 -0.43220 9 ALA 6 ALA 8 -0.86707 10 ALA 6 ALA 9 -0.57645 11 ALA 7 ALA 9 -1.48830 12 ALA 7 ALA 10 -0.35707 13 ALA 8 ALA 10 -0.59039 14 ALA 15 ALA 17 -0.50796 15 ALA 17 ALA 19 -1.66179 16 ALA 17 ALA 20 -0.89090 17 ALA 18 ALA 20 -1.16970 18 ALA 19 ALA 21 -0.61625 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.74719 2 ALA 2 ALA 5 -0.34683 3 ALA 3 ALA 5 -1.27306 4 ALA 3 ALA 6 -0.43739 5 ALA 4 ALA 6 -0.86265 6 ALA 4 ALA 7 -0.48289 7 ALA 5 ALA 7 -1.46608 8 ALA 5 ALA 8 -0.43220 9 ALA 6 ALA 8 -0.86707 10 ALA 6 ALA 9 -0.57645 11 ALA 7 ALA 9 -1.48830 12 ALA 7 ALA 10 -0.35707 13 ALA 8 ALA 10 -0.59039 14 ALA 15 ALA 17 -0.50796 15 ALA 17 ALA 19 -1.66179 16 ALA 17 ALA 20 -0.89090 17 ALA 18 ALA 20 -1.16970 18 ALA 19 ALA 21 -0.61625 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 10 ALA 13 20 ALA 11 ALA 13 21 D 12 ALA 14 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 14 ALA 18 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 16 ALA 18 29 ALA 16 ALA 19 30 ALA 17 ALA 19 31 ALA 17 ALA 20 32 ALA 18 ALA 20 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -19.4889094290405 VDW energy between peptide-group centers: -20.5238842701937 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.89121 2 ALA 2 ALA 5 -0.39582 3 ALA 3 ALA 5 -1.67270 4 ALA 3 ALA 6 -0.69346 5 ALA 4 ALA 6 -1.26120 6 ALA 4 ALA 7 -0.98158 7 ALA 5 ALA 7 -2.02102 8 ALA 5 ALA 8 -1.13790 9 ALA 6 ALA 8 -1.32106 10 ALA 6 ALA 9 -0.51794 11 ALA 7 ALA 9 -1.14844 12 ALA 8 ALA 10 -0.64976 13 ALA 14 ALA 18 -0.33712 14 ALA 15 ALA 17 -0.60691 15 ALA 17 ALA 19 -1.56673 16 ALA 17 ALA 20 -0.49474 17 ALA 18 ALA 20 -0.77688 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.89121 2 ALA 2 ALA 5 -0.39582 3 ALA 3 ALA 5 -1.67270 4 ALA 3 ALA 6 -0.69346 5 ALA 4 ALA 6 -1.26120 6 ALA 4 ALA 7 -0.98158 7 ALA 5 ALA 7 -2.02102 8 ALA 5 ALA 8 -1.13790 9 ALA 6 ALA 8 -1.32106 10 ALA 6 ALA 9 -0.51794 11 ALA 7 ALA 9 -1.14844 12 ALA 8 ALA 10 -0.64976 13 ALA 14 ALA 18 -0.33712 14 ALA 15 ALA 17 -0.60691 15 ALA 17 ALA 19 -1.56673 16 ALA 17 ALA 20 -0.49474 17 ALA 18 ALA 20 -0.77688 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 9 ALA 13 16 ALA 10 D 12 17 ALA 10 ALA 13 18 ALA 11 ALA 13 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.4309496297097 VDW energy between peptide-group centers: -24.0605266692629 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.67912 2 ALA 3 ALA 5 -0.92142 3 ALA 3 ALA 6 -0.36261 4 ALA 4 ALA 6 -1.14127 5 ALA 4 ALA 7 -0.37274 6 ALA 5 ALA 7 -1.01201 7 ALA 6 ALA 8 -0.85765 8 ALA 7 ALA 9 -0.93931 9 ALA 17 ALA 19 -1.23542 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.67912 2 ALA 3 ALA 5 -0.92142 3 ALA 3 ALA 6 -0.36261 4 ALA 4 ALA 6 -1.14127 5 ALA 4 ALA 7 -0.37274 6 ALA 5 ALA 7 -1.01201 7 ALA 6 ALA 8 -0.85765 8 ALA 7 ALA 9 -0.93931 9 ALA 17 ALA 19 -1.23542 Helix 1 2 8 UNRES seq: helix 3 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 11 ALA 13 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 16 ALA 18 21 ALA 16 ALA 19 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.3969638872400 VDW energy between peptide-group centers: -17.8254807608608 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.06774 2 ALA 2 ALA 5 -0.35192 3 ALA 3 ALA 5 -1.30102 4 ALA 3 ALA 6 -0.45869 5 ALA 4 ALA 6 -1.37212 6 ALA 4 ALA 7 -0.37937 7 ALA 5 ALA 7 -1.00537 8 ALA 6 ALA 8 -1.09447 9 ALA 6 ALA 9 -0.37141 10 ALA 7 ALA 9 -1.50124 11 ALA 16 ALA 18 -0.63598 12 ALA 17 ALA 19 -1.09950 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.06774 2 ALA 2 ALA 5 -0.35192 3 ALA 3 ALA 5 -1.30102 4 ALA 3 ALA 6 -0.45869 5 ALA 4 ALA 6 -1.37212 6 ALA 4 ALA 7 -0.37937 7 ALA 5 ALA 7 -1.00537 8 ALA 6 ALA 8 -1.09447 9 ALA 6 ALA 9 -0.37141 10 ALA 7 ALA 9 -1.50124 11 ALA 16 ALA 18 -0.63598 12 ALA 17 ALA 19 -1.09950 Helix 1 1 8 UNRES seq: helix 2 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 11 ALA 13 16 ALA 14 ALA 16 17 ALA 15 ALA 17 18 ALA 16 ALA 18 19 ALA 16 ALA 19 20 ALA 17 ALA 19 21 ALA 17 ALA 20 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.1070049260830 VDW energy between peptide-group centers: -19.7976459505325 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.93323 2 ALA 3 ALA 5 -1.03627 3 ALA 3 ALA 6 -0.50939 4 ALA 4 ALA 6 -1.29992 5 ALA 4 ALA 7 -0.39452 6 ALA 5 ALA 7 -0.93354 7 ALA 5 ALA 8 -0.37983 8 ALA 6 ALA 8 -1.46601 9 ALA 6 ALA 9 -0.50613 10 ALA 7 ALA 9 -1.00014 11 ALA 16 ALA 18 -0.59152 12 ALA 17 ALA 19 -0.82942 13 ALA 18 ALA 20 -0.87577 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.93323 2 ALA 3 ALA 5 -1.03627 3 ALA 3 ALA 6 -0.50939 4 ALA 4 ALA 6 -1.29992 5 ALA 4 ALA 7 -0.39452 6 ALA 5 ALA 7 -0.93354 7 ALA 5 ALA 8 -0.37983 8 ALA 6 ALA 8 -1.46601 9 ALA 6 ALA 9 -0.50613 10 ALA 7 ALA 9 -1.00014 11 ALA 16 ALA 18 -0.59152 12 ALA 17 ALA 19 -0.82942 13 ALA 18 ALA 20 -0.87577 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.2338110379314 VDW energy between peptide-group centers: -20.1892352512612 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.63503 2 ALA 2 ALA 5 -0.32290 3 ALA 3 ALA 5 -1.69113 4 ALA 3 ALA 6 -0.78613 5 ALA 4 ALA 6 -1.14972 6 ALA 4 ALA 7 -0.40452 7 ALA 5 ALA 7 -1.07138 8 ALA 5 ALA 8 -0.87860 9 ALA 6 ALA 8 -1.73788 10 ALA 6 ALA 9 -0.58414 11 ALA 7 ALA 9 -0.88933 12 ALA 8 ALA 10 -0.53208 13 ALA 17 ALA 19 -1.05526 14 ALA 18 ALA 20 -0.58072 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.63503 2 ALA 2 ALA 5 -0.32290 3 ALA 3 ALA 5 -1.69113 4 ALA 3 ALA 6 -0.78613 5 ALA 4 ALA 6 -1.14972 6 ALA 4 ALA 7 -0.40452 7 ALA 5 ALA 7 -1.07138 8 ALA 5 ALA 8 -0.87860 9 ALA 6 ALA 8 -1.73788 10 ALA 6 ALA 9 -0.58414 11 ALA 7 ALA 9 -0.88933 12 ALA 8 ALA 10 -0.53208 13 ALA 17 ALA 19 -1.05526 14 ALA 18 ALA 20 -0.58072 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 13 16 ALA 8 ALA 14 17 ALA 9 ALA 11 18 ALA 9 ALA 13 19 ALA 10 D 12 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 D 12 ALA 14 23 ALA 14 ALA 16 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 17 ALA 21 32 ALA 18 ALA 20 33 ALA 18 ALA 21 34 ALA 19 ALA 21 Hairpins: ALA 8 ALA 9 ALA 10 ALA 14 ALA 13 D 12 Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.0233518384403 VDW energy between peptide-group centers: -26.2490660458449 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.55236 2 ALA 3 ALA 5 -1.34289 3 ALA 3 ALA 6 -0.31789 4 ALA 4 ALA 6 -0.74493 5 ALA 4 ALA 7 -0.33391 6 ALA 5 ALA 7 -1.33842 7 ALA 5 ALA 8 -0.63250 8 ALA 6 ALA 8 -1.09192 9 ALA 6 ALA 9 -0.47326 10 ALA 7 ALA 9 -1.17625 11 ALA 8 ALA 10 -0.62356 12 ALA 17 ALA 19 -1.11275 13 ALA 17 ALA 20 -0.52159 14 ALA 18 ALA 20 -1.13174 15 ALA 18 ALA 21 -0.46356 16 ALA 19 ALA 21 -0.60296 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.55236 2 ALA 3 ALA 5 -1.34289 3 ALA 3 ALA 6 -0.31789 4 ALA 4 ALA 6 -0.74493 5 ALA 4 ALA 7 -0.33391 6 ALA 5 ALA 7 -1.33842 7 ALA 5 ALA 8 -0.63250 8 ALA 6 ALA 8 -1.09192 9 ALA 6 ALA 9 -0.47326 10 ALA 7 ALA 9 -1.17625 11 ALA 8 ALA 10 -0.62356 12 ALA 17 ALA 19 -1.11275 13 ALA 17 ALA 20 -0.52159 14 ALA 18 ALA 20 -1.13174 15 ALA 18 ALA 21 -0.46356 16 ALA 19 ALA 21 -0.60296 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 13 16 ALA 8 ALA 14 17 ALA 9 ALA 11 18 ALA 9 ALA 13 19 ALA 10 D 12 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 D 12 ALA 14 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 14 ALA 18 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 16 ALA 18 29 ALA 16 ALA 19 30 ALA 17 ALA 19 31 ALA 17 ALA 20 32 ALA 18 ALA 20 33 ALA 18 ALA 21 34 ALA 19 ALA 21 Hairpins: ALA 8 ALA 9 ALA 10 ALA 14 ALA 13 D 12 Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.3405786635685 VDW energy between peptide-group centers: -24.7182285843479 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.61615 2 ALA 3 ALA 5 -0.68386 3 ALA 4 ALA 6 -1.34152 4 ALA 4 ALA 7 -0.54056 5 ALA 5 ALA 7 -1.27206 6 ALA 5 ALA 8 -0.62997 7 ALA 6 ALA 8 -1.63984 8 ALA 6 ALA 9 -0.45203 9 ALA 7 ALA 9 -0.95984 10 ALA 8 ALA 10 -0.72387 11 ALA 8 ALA 14 -0.31864 12 ALA 14 ALA 18 -0.31704 13 ALA 15 ALA 17 -0.63625 14 ALA 17 ALA 19 -1.25203 15 ALA 17 ALA 20 -0.80518 16 ALA 18 ALA 20 -1.41865 17 ALA 19 ALA 21 -0.57103 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.61615 2 ALA 3 ALA 5 -0.68386 3 ALA 4 ALA 6 -1.34152 4 ALA 4 ALA 7 -0.54056 5 ALA 5 ALA 7 -1.27206 6 ALA 5 ALA 8 -0.62997 7 ALA 6 ALA 8 -1.63984 8 ALA 6 ALA 9 -0.45203 9 ALA 7 ALA 9 -0.95984 10 ALA 8 ALA 10 -0.72387 11 ALA 8 ALA 14 -0.31864 12 ALA 14 ALA 18 -0.31704 13 ALA 15 ALA 17 -0.63625 14 ALA 17 ALA 19 -1.25203 15 ALA 17 ALA 20 -0.80518 16 ALA 18 ALA 20 -1.41865 17 ALA 19 ALA 21 -0.57103 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 14 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 10 ALA 13 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.2862776310360 VDW energy between peptide-group centers: -23.0642913359564 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.03829 2 ALA 4 ALA 6 -0.81097 3 ALA 4 ALA 7 -0.51953 4 ALA 5 ALA 7 -1.45808 5 ALA 5 ALA 8 -0.35806 6 ALA 6 ALA 8 -0.57239 7 ALA 7 ALA 9 -0.97074 8 ALA 8 ALA 10 -0.61941 9 ALA 17 ALA 19 -1.32310 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.03829 2 ALA 4 ALA 6 -0.81097 3 ALA 4 ALA 7 -0.51953 4 ALA 5 ALA 7 -1.45808 5 ALA 5 ALA 8 -0.35806 6 ALA 6 ALA 8 -0.57239 7 ALA 7 ALA 9 -0.97074 8 ALA 8 ALA 10 -0.61941 9 ALA 17 ALA 19 -1.32310 Helix 1 3 9 UNRES seq: helix 4 10 Velocities reset to random values, time 6888.31 Momenta zeroed out, time 6888.31 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 10 D 12 16 ALA 11 ALA 13 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.9815909959984 VDW energy between peptide-group centers: -22.4355656052449 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.75246 2 ALA 3 ALA 5 -0.86847 3 ALA 3 ALA 6 -0.42761 4 ALA 4 ALA 6 -1.39926 5 ALA 4 ALA 7 -0.79188 6 ALA 5 ALA 7 -1.46312 7 ALA 5 ALA 8 -0.57706 8 ALA 6 ALA 8 -1.40730 9 ALA 7 ALA 9 -0.75889 10 ALA 14 ALA 18 -0.40014 11 ALA 15 ALA 17 -0.84493 12 ALA 15 ALA 18 -0.40197 13 ALA 17 ALA 19 -0.58531 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.75246 2 ALA 3 ALA 5 -0.86847 3 ALA 3 ALA 6 -0.42761 4 ALA 4 ALA 6 -1.39926 5 ALA 4 ALA 7 -0.79188 6 ALA 5 ALA 7 -1.46312 7 ALA 5 ALA 8 -0.57706 8 ALA 6 ALA 8 -1.40730 9 ALA 7 ALA 9 -0.75889 10 ALA 14 ALA 18 -0.40014 11 ALA 15 ALA 17 -0.84493 12 ALA 15 ALA 18 -0.40197 13 ALA 17 ALA 19 -0.58531 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 10 D 12 16 ALA 11 ALA 13 17 ALA 14 ALA 16 18 ALA 14 ALA 18 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.5044107435553 VDW energy between peptide-group centers: -21.7793603828212 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.65347 2 ALA 4 ALA 6 -1.05489 3 ALA 4 ALA 7 -0.61480 4 ALA 5 ALA 7 -1.36744 5 ALA 5 ALA 8 -0.92241 6 ALA 6 ALA 8 -1.43221 7 ALA 6 ALA 9 -0.42709 8 ALA 7 ALA 9 -0.88959 9 ALA 8 ALA 10 -0.65174 10 ALA 17 ALA 19 -0.58432 11 ALA 18 ALA 20 -0.53670 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.65347 2 ALA 4 ALA 6 -1.05489 3 ALA 4 ALA 7 -0.61480 4 ALA 5 ALA 7 -1.36744 5 ALA 5 ALA 8 -0.92241 6 ALA 6 ALA 8 -1.43221 7 ALA 6 ALA 9 -0.42709 8 ALA 7 ALA 9 -0.88959 9 ALA 8 ALA 10 -0.65174 10 ALA 17 ALA 19 -0.58432 11 ALA 18 ALA 20 -0.53670 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.2897105997391 VDW energy between peptide-group centers: -20.0047889838929 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.71768 2 ALA 3 ALA 5 -0.98302 3 ALA 3 ALA 6 -0.30204 4 ALA 4 ALA 6 -1.05541 5 ALA 4 ALA 7 -0.39234 6 ALA 5 ALA 7 -1.27134 7 ALA 5 ALA 8 -0.51364 8 ALA 6 ALA 8 -1.29861 9 ALA 6 ALA 9 -0.44254 10 ALA 7 ALA 9 -1.09278 11 ALA 7 ALA 10 -0.52970 12 ALA 8 ALA 10 -1.50778 13 ALA 18 ALA 20 -1.32183 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.71768 2 ALA 3 ALA 5 -0.98302 3 ALA 3 ALA 6 -0.30204 4 ALA 4 ALA 6 -1.05541 5 ALA 4 ALA 7 -0.39234 6 ALA 5 ALA 7 -1.27134 7 ALA 5 ALA 8 -0.51364 8 ALA 6 ALA 8 -1.29861 9 ALA 6 ALA 9 -0.44254 10 ALA 7 ALA 9 -1.09278 11 ALA 7 ALA 10 -0.52970 12 ALA 8 ALA 10 -1.50778 13 ALA 18 ALA 20 -1.32183 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 26 ALA 18 ALA 21 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.1973331175249 VDW energy between peptide-group centers: -20.9514353570600 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.98957 2 ALA 2 ALA 5 -0.52118 3 ALA 3 ALA 5 -1.56573 4 ALA 3 ALA 6 -0.93945 5 ALA 4 ALA 6 -1.58372 6 ALA 4 ALA 7 -0.83120 7 ALA 5 ALA 7 -1.43880 8 ALA 5 ALA 8 -0.35073 9 ALA 6 ALA 8 -0.78628 10 ALA 6 ALA 9 -0.35149 11 ALA 7 ALA 9 -1.29320 12 ALA 8 ALA 10 -0.70031 13 ALA 18 ALA 20 -1.00268 14 ALA 19 ALA 21 -0.66861 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.98957 2 ALA 2 ALA 5 -0.52118 3 ALA 3 ALA 5 -1.56573 4 ALA 3 ALA 6 -0.93945 5 ALA 4 ALA 6 -1.58372 6 ALA 4 ALA 7 -0.83120 7 ALA 5 ALA 7 -1.43880 8 ALA 5 ALA 8 -0.35073 9 ALA 6 ALA 8 -0.78628 10 ALA 6 ALA 9 -0.35149 11 ALA 7 ALA 9 -1.29320 12 ALA 8 ALA 10 -0.70031 13 ALA 18 ALA 20 -1.00268 14 ALA 19 ALA 21 -0.66861 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 4 ALA 18 11 ALA 5 ALA 7 12 ALA 5 ALA 8 13 ALA 5 ALA 9 14 ALA 6 ALA 8 15 ALA 6 ALA 9 16 ALA 7 ALA 9 17 ALA 7 ALA 10 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 8 D 12 21 ALA 9 ALA 11 22 ALA 10 D 12 23 ALA 11 ALA 13 24 ALA 14 ALA 16 25 ALA 15 ALA 17 26 ALA 16 ALA 18 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.8831878027354 VDW energy between peptide-group centers: -24.8847837592907 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.86784 2 ALA 2 ALA 5 -0.44900 3 ALA 3 ALA 5 -1.34278 4 ALA 3 ALA 6 -0.76227 5 ALA 4 ALA 6 -1.25903 6 ALA 4 ALA 7 -0.79204 7 ALA 5 ALA 7 -1.33785 8 ALA 5 ALA 8 -0.72393 9 ALA 6 ALA 8 -1.27218 10 ALA 6 ALA 9 -0.71826 11 ALA 7 ALA 9 -1.36970 12 ALA 7 ALA 10 -0.32913 13 ALA 8 ALA 10 -0.70337 14 ALA 16 ALA 18 -0.58112 15 ALA 18 ALA 20 -1.16837 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.86784 2 ALA 2 ALA 5 -0.44900 3 ALA 3 ALA 5 -1.34278 4 ALA 3 ALA 6 -0.76227 5 ALA 4 ALA 6 -1.25903 6 ALA 4 ALA 7 -0.79204 7 ALA 5 ALA 7 -1.33785 8 ALA 5 ALA 8 -0.72393 9 ALA 6 ALA 8 -1.27218 10 ALA 6 ALA 9 -0.71826 11 ALA 7 ALA 9 -1.36970 12 ALA 7 ALA 10 -0.32913 13 ALA 8 ALA 10 -0.70337 14 ALA 16 ALA 18 -0.58112 15 ALA 18 ALA 20 -1.16837 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 4 ALA 18 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 6 ALA 10 16 ALA 7 ALA 9 17 ALA 7 ALA 10 18 ALA 7 ALA 11 19 ALA 8 ALA 10 20 ALA 8 ALA 11 21 ALA 8 D 12 22 ALA 9 ALA 11 23 ALA 10 D 12 24 ALA 14 ALA 16 25 ALA 15 ALA 17 26 ALA 16 ALA 18 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.8880463021754 VDW energy between peptide-group centers: -20.6485090658571 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.51557 2 ALA 3 ALA 5 -1.49523 3 ALA 3 ALA 6 -0.68801 4 ALA 4 ALA 6 -1.37962 5 ALA 4 ALA 7 -0.62869 6 ALA 5 ALA 7 -1.53490 7 ALA 5 ALA 8 -0.77830 8 ALA 6 ALA 8 -1.54825 9 ALA 6 ALA 9 -0.64662 10 ALA 7 ALA 9 -1.16180 11 ALA 7 ALA 10 -0.43986 12 ALA 8 ALA 10 -1.12613 13 ALA 17 ALA 19 -0.52939 14 ALA 18 ALA 20 -1.17082 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.51557 2 ALA 3 ALA 5 -1.49523 3 ALA 3 ALA 6 -0.68801 4 ALA 4 ALA 6 -1.37962 5 ALA 4 ALA 7 -0.62869 6 ALA 5 ALA 7 -1.53490 7 ALA 5 ALA 8 -0.77830 8 ALA 6 ALA 8 -1.54825 9 ALA 6 ALA 9 -0.64662 10 ALA 7 ALA 9 -1.16180 11 ALA 7 ALA 10 -0.43986 12 ALA 8 ALA 10 -1.12613 13 ALA 17 ALA 19 -0.52939 14 ALA 18 ALA 20 -1.17082 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 7 ALA 11 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3172260929293 VDW energy between peptide-group centers: -20.5852600658069 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.23790 2 ALA 3 ALA 6 -0.49377 3 ALA 4 ALA 6 -1.28916 4 ALA 4 ALA 7 -0.53427 5 ALA 5 ALA 7 -1.26046 6 ALA 5 ALA 8 -0.36460 7 ALA 6 ALA 8 -0.86814 8 ALA 7 ALA 9 -1.03243 9 ALA 8 ALA 10 -0.89455 10 ALA 18 ALA 20 -0.67397 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.23790 2 ALA 3 ALA 6 -0.49377 3 ALA 4 ALA 6 -1.28916 4 ALA 4 ALA 7 -0.53427 5 ALA 5 ALA 7 -1.26046 6 ALA 5 ALA 8 -0.36460 7 ALA 6 ALA 8 -0.86814 8 ALA 7 ALA 9 -1.03243 9 ALA 8 ALA 10 -0.89455 10 ALA 18 ALA 20 -0.67397 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.4032143562851 VDW energy between peptide-group centers: -20.0766594899335 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.64142 2 ALA 3 ALA 5 -0.89014 3 ALA 3 ALA 6 -0.57181 4 ALA 4 ALA 6 -1.69244 5 ALA 4 ALA 7 -0.79323 6 ALA 5 ALA 7 -1.08376 7 ALA 5 ALA 8 -0.39612 8 ALA 6 ALA 8 -1.28024 9 ALA 6 ALA 9 -0.52736 10 ALA 7 ALA 9 -1.17390 11 ALA 7 ALA 10 -0.36028 12 ALA 8 ALA 10 -0.91279 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.64142 2 ALA 3 ALA 5 -0.89014 3 ALA 3 ALA 6 -0.57181 4 ALA 4 ALA 6 -1.69244 5 ALA 4 ALA 7 -0.79323 6 ALA 5 ALA 7 -1.08376 7 ALA 5 ALA 8 -0.39612 8 ALA 6 ALA 8 -1.28024 9 ALA 6 ALA 9 -0.52736 10 ALA 7 ALA 9 -1.17390 11 ALA 7 ALA 10 -0.36028 12 ALA 8 ALA 10 -0.91279 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 4 ALA 18 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 7 ALA 11 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 8 D 12 21 ALA 9 ALA 11 22 ALA 10 D 12 23 ALA 11 ALA 13 24 D 12 ALA 14 25 ALA 15 ALA 17 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.7178737049820 VDW energy between peptide-group centers: -21.2795545022341 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.26102 2 ALA 3 ALA 6 -0.50154 3 ALA 4 ALA 6 -1.17301 4 ALA 4 ALA 7 -0.54407 5 ALA 5 ALA 7 -1.10548 6 ALA 5 ALA 8 -0.66015 7 ALA 6 ALA 8 -1.30658 8 ALA 6 ALA 9 -0.93900 9 ALA 7 ALA 9 -1.47884 10 ALA 7 ALA 10 -0.54569 11 ALA 8 ALA 10 -0.97165 12 ALA 16 ALA 18 -0.69667 13 ALA 17 ALA 19 -0.73654 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.26102 2 ALA 3 ALA 6 -0.50154 3 ALA 4 ALA 6 -1.17301 4 ALA 4 ALA 7 -0.54407 5 ALA 5 ALA 7 -1.10548 6 ALA 5 ALA 8 -0.66015 7 ALA 6 ALA 8 -1.30658 8 ALA 6 ALA 9 -0.93900 9 ALA 7 ALA 9 -1.47884 10 ALA 7 ALA 10 -0.54569 11 ALA 8 ALA 10 -0.97165 12 ALA 16 ALA 18 -0.69667 13 ALA 17 ALA 19 -0.73654 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 18 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.7354622207136 VDW energy between peptide-group centers: -23.1692729342431 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.26898 2 ALA 3 ALA 6 -0.54593 3 ALA 4 ALA 6 -1.16314 4 ALA 4 ALA 7 -0.43176 5 ALA 4 ALA 18 -0.33809 6 ALA 5 ALA 7 -1.17583 7 ALA 5 ALA 8 -0.52505 8 ALA 6 ALA 8 -1.24611 9 ALA 6 ALA 9 -0.67257 10 ALA 7 ALA 9 -1.33665 11 ALA 7 ALA 10 -0.36510 12 ALA 8 ALA 10 -0.87440 13 ALA 16 ALA 18 -0.94825 14 ALA 16 ALA 19 -0.35808 15 ALA 17 ALA 19 -1.20909 16 ALA 19 ALA 21 -0.74218 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.26898 2 ALA 3 ALA 6 -0.54593 3 ALA 4 ALA 6 -1.16314 4 ALA 4 ALA 7 -0.43176 5 ALA 4 ALA 18 -0.33809 6 ALA 5 ALA 7 -1.17583 7 ALA 5 ALA 8 -0.52505 8 ALA 6 ALA 8 -1.24611 9 ALA 6 ALA 9 -0.67257 10 ALA 7 ALA 9 -1.33665 11 ALA 7 ALA 10 -0.36510 12 ALA 8 ALA 10 -0.87440 13 ALA 16 ALA 18 -0.94825 14 ALA 16 ALA 19 -0.35808 15 ALA 17 ALA 19 -1.20909 16 ALA 19 ALA 21 -0.74218 Helix 1 3 11 UNRES seq: helix 4 12 Velocities reset to random values, time 6984.07 Momenta zeroed out, time 6984.07 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 4 ALA 18 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 14 19 ALA 9 ALA 11 20 ALA 10 D 12 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 16 ALA 20 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 17 ALA 21 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -21.5426018362308 VDW energy between peptide-group centers: -17.7599161686438 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.34473 2 ALA 3 ALA 6 -0.65961 3 ALA 4 ALA 6 -1.41720 4 ALA 4 ALA 7 -0.82713 5 ALA 5 ALA 7 -1.73448 6 ALA 5 ALA 8 -0.65722 7 ALA 6 ALA 8 -1.25976 8 ALA 6 ALA 9 -0.67036 9 ALA 7 ALA 9 -1.71684 10 ALA 7 ALA 10 -0.34238 11 ALA 8 ALA 10 -0.74460 12 ALA 16 ALA 18 -1.26437 13 ALA 16 ALA 19 -0.37316 14 ALA 17 ALA 19 -1.35474 15 ALA 17 ALA 20 -0.96422 16 ALA 18 ALA 20 -2.11886 17 ALA 18 ALA 21 -0.39270 18 ALA 19 ALA 21 -0.66506 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.34473 2 ALA 3 ALA 6 -0.65961 3 ALA 4 ALA 6 -1.41720 4 ALA 4 ALA 7 -0.82713 5 ALA 5 ALA 7 -1.73448 6 ALA 5 ALA 8 -0.65722 7 ALA 6 ALA 8 -1.25976 8 ALA 6 ALA 9 -0.67036 9 ALA 7 ALA 9 -1.71684 10 ALA 7 ALA 10 -0.34238 11 ALA 8 ALA 10 -0.74460 12 ALA 16 ALA 18 -1.26437 13 ALA 16 ALA 19 -0.37316 14 ALA 17 ALA 19 -1.35474 15 ALA 17 ALA 20 -0.96422 16 ALA 18 ALA 20 -2.11886 17 ALA 18 ALA 21 -0.39270 18 ALA 19 ALA 21 -0.66506 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 4 ALA 18 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 10 D 12 21 ALA 11 ALA 13 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.5912952008802 VDW energy between peptide-group centers: -23.7243510249629 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.32653 2 ALA 3 ALA 6 -0.79259 3 ALA 4 ALA 6 -1.26694 4 ALA 4 ALA 7 -0.66838 5 ALA 5 ALA 7 -1.31244 6 ALA 5 ALA 8 -0.85366 7 ALA 6 ALA 8 -1.55598 8 ALA 6 ALA 9 -0.57632 9 ALA 7 ALA 9 -1.11915 10 ALA 7 ALA 10 -0.50409 11 ALA 8 ALA 10 -1.28558 12 ALA 16 ALA 18 -0.72539 13 ALA 17 ALA 19 -0.92232 14 ALA 18 ALA 20 -0.68812 15 ALA 18 ALA 21 -0.47876 16 ALA 19 ALA 21 -1.36392 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.32653 2 ALA 3 ALA 6 -0.79259 3 ALA 4 ALA 6 -1.26694 4 ALA 4 ALA 7 -0.66838 5 ALA 5 ALA 7 -1.31244 6 ALA 5 ALA 8 -0.85366 7 ALA 6 ALA 8 -1.55598 8 ALA 6 ALA 9 -0.57632 9 ALA 7 ALA 9 -1.11915 10 ALA 7 ALA 10 -0.50409 11 ALA 8 ALA 10 -1.28558 12 ALA 16 ALA 18 -0.72539 13 ALA 17 ALA 19 -0.92232 14 ALA 18 ALA 20 -0.68812 15 ALA 18 ALA 21 -0.47876 16 ALA 19 ALA 21 -1.36392 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 ALA 13 20 ALA 9 ALA 11 21 ALA 11 ALA 13 22 ALA 11 ALA 14 23 D 12 ALA 14 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.7479619722090 VDW energy between peptide-group centers: -23.2341299189501 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.43208 2 ALA 3 ALA 6 -0.58480 3 ALA 4 ALA 6 -1.33542 4 ALA 4 ALA 7 -0.81189 5 ALA 5 ALA 7 -1.44139 6 ALA 5 ALA 8 -0.70155 7 ALA 6 ALA 8 -1.13111 8 ALA 6 ALA 9 -0.75492 9 ALA 7 ALA 9 -1.52483 10 ALA 7 ALA 10 -0.68178 11 ALA 8 ALA 10 -1.00149 12 ALA 15 ALA 18 -0.32461 13 ALA 16 ALA 18 -0.75225 14 ALA 17 ALA 19 -1.20766 15 ALA 18 ALA 20 -1.01426 16 ALA 19 ALA 21 -0.74282 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.43208 2 ALA 3 ALA 6 -0.58480 3 ALA 4 ALA 6 -1.33542 4 ALA 4 ALA 7 -0.81189 5 ALA 5 ALA 7 -1.44139 6 ALA 5 ALA 8 -0.70155 7 ALA 6 ALA 8 -1.13111 8 ALA 6 ALA 9 -0.75492 9 ALA 7 ALA 9 -1.52483 10 ALA 7 ALA 10 -0.68178 11 ALA 8 ALA 10 -1.00149 12 ALA 15 ALA 18 -0.32461 13 ALA 16 ALA 18 -0.75225 14 ALA 17 ALA 19 -1.20766 15 ALA 18 ALA 20 -1.01426 16 ALA 19 ALA 21 -0.74282 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 8 D 12 16 ALA 9 ALA 11 17 ALA 11 ALA 13 18 D 12 ALA 14 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 15 ALA 19 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.2779677523550 VDW energy between peptide-group centers: -22.4337909090306 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.61460 2 ALA 3 ALA 6 -0.44734 3 ALA 4 ALA 6 -0.85396 4 ALA 4 ALA 7 -0.31003 5 ALA 5 ALA 7 -1.13032 6 ALA 5 ALA 8 -0.30452 7 ALA 6 ALA 8 -0.77296 8 ALA 6 ALA 9 -0.31367 9 ALA 7 ALA 9 -1.07648 10 ALA 7 ALA 10 -0.33771 11 ALA 8 ALA 10 -0.83265 12 ALA 16 ALA 18 -0.61815 13 ALA 17 ALA 19 -1.04002 14 ALA 18 ALA 20 -0.66986 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.61460 2 ALA 3 ALA 6 -0.44734 3 ALA 4 ALA 6 -0.85396 4 ALA 4 ALA 7 -0.31003 5 ALA 5 ALA 7 -1.13032 6 ALA 5 ALA 8 -0.30452 7 ALA 6 ALA 8 -0.77296 8 ALA 6 ALA 9 -0.31367 9 ALA 7 ALA 9 -1.07648 10 ALA 7 ALA 10 -0.33771 11 ALA 8 ALA 10 -0.83265 12 ALA 16 ALA 18 -0.61815 13 ALA 17 ALA 19 -1.04002 14 ALA 18 ALA 20 -0.66986 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 ALA 15 ALA 17 17 ALA 15 ALA 18 18 ALA 15 ALA 19 19 ALA 16 ALA 18 20 ALA 16 ALA 19 21 ALA 17 ALA 19 22 ALA 17 ALA 20 23 ALA 18 ALA 20 24 ALA 18 ALA 21 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.1082741380451 VDW energy between peptide-group centers: -22.3737726239385 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.50655 2 ALA 3 ALA 5 -1.50981 3 ALA 3 ALA 6 -0.62717 4 ALA 4 ALA 6 -1.07643 5 ALA 4 ALA 7 -0.37231 6 ALA 5 ALA 7 -1.11094 7 ALA 5 ALA 8 -0.34701 8 ALA 6 ALA 8 -1.01032 9 ALA 6 ALA 9 -0.33243 10 ALA 7 ALA 9 -1.32457 11 ALA 8 ALA 10 -0.85061 12 ALA 15 ALA 18 -0.30517 13 ALA 16 ALA 18 -0.66650 14 ALA 17 ALA 19 -1.25555 15 ALA 17 ALA 20 -0.47705 16 ALA 18 ALA 20 -1.01310 17 ALA 19 ALA 21 -0.87976 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.50655 2 ALA 3 ALA 5 -1.50981 3 ALA 3 ALA 6 -0.62717 4 ALA 4 ALA 6 -1.07643 5 ALA 4 ALA 7 -0.37231 6 ALA 5 ALA 7 -1.11094 7 ALA 5 ALA 8 -0.34701 8 ALA 6 ALA 8 -1.01032 9 ALA 6 ALA 9 -0.33243 10 ALA 7 ALA 9 -1.32457 11 ALA 8 ALA 10 -0.85061 12 ALA 15 ALA 18 -0.30517 13 ALA 16 ALA 18 -0.66650 14 ALA 17 ALA 19 -1.25555 15 ALA 17 ALA 20 -0.47705 16 ALA 18 ALA 20 -1.01310 17 ALA 19 ALA 21 -0.87976 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 11 ALA 13 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 15 ALA 19 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 26 ALA 18 ALA 21 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.7220816422962 VDW energy between peptide-group centers: -23.2600304328615 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.29089 2 ALA 3 ALA 6 -0.75334 3 ALA 4 ALA 6 -1.45964 4 ALA 4 ALA 7 -0.61828 5 ALA 5 ALA 7 -1.15844 6 ALA 5 ALA 8 -0.43664 7 ALA 6 ALA 8 -1.06030 8 ALA 6 ALA 9 -0.39523 9 ALA 7 ALA 9 -0.96298 10 ALA 8 ALA 10 -0.79702 11 ALA 15 ALA 19 -0.31824 12 ALA 16 ALA 18 -1.02453 13 ALA 16 ALA 19 -0.46079 14 ALA 17 ALA 19 -1.28043 15 ALA 17 ALA 20 -0.59699 16 ALA 18 ALA 20 -1.34020 17 ALA 18 ALA 21 -0.40425 18 ALA 19 ALA 21 -0.93658 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.29089 2 ALA 3 ALA 6 -0.75334 3 ALA 4 ALA 6 -1.45964 4 ALA 4 ALA 7 -0.61828 5 ALA 5 ALA 7 -1.15844 6 ALA 5 ALA 8 -0.43664 7 ALA 6 ALA 8 -1.06030 8 ALA 6 ALA 9 -0.39523 9 ALA 7 ALA 9 -0.96298 10 ALA 8 ALA 10 -0.79702 11 ALA 15 ALA 19 -0.31824 12 ALA 16 ALA 18 -1.02453 13 ALA 16 ALA 19 -0.46079 14 ALA 17 ALA 19 -1.28043 15 ALA 17 ALA 20 -0.59699 16 ALA 18 ALA 20 -1.34020 17 ALA 18 ALA 21 -0.40425 18 ALA 19 ALA 21 -0.93658 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 11 ALA 13 21 D 12 ALA 14 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 16 ALA 20 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.0125388917302 VDW energy between peptide-group centers: -22.2386194227159 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.19465 2 ALA 3 ALA 6 -0.45967 3 ALA 4 ALA 6 -1.19532 4 ALA 4 ALA 7 -0.71040 5 ALA 5 ALA 7 -1.64057 6 ALA 5 ALA 8 -0.91188 7 ALA 6 ALA 8 -1.45033 8 ALA 6 ALA 9 -0.82343 9 ALA 7 ALA 9 -1.26836 10 ALA 8 ALA 10 -0.62804 11 ALA 16 ALA 18 -1.06856 12 ALA 16 ALA 19 -0.55317 13 ALA 17 ALA 19 -1.40542 14 ALA 17 ALA 20 -0.59101 15 ALA 18 ALA 20 -0.85799 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.19465 2 ALA 3 ALA 6 -0.45967 3 ALA 4 ALA 6 -1.19532 4 ALA 4 ALA 7 -0.71040 5 ALA 5 ALA 7 -1.64057 6 ALA 5 ALA 8 -0.91188 7 ALA 6 ALA 8 -1.45033 8 ALA 6 ALA 9 -0.82343 9 ALA 7 ALA 9 -1.26836 10 ALA 8 ALA 10 -0.62804 11 ALA 16 ALA 18 -1.06856 12 ALA 16 ALA 19 -0.55317 13 ALA 17 ALA 19 -1.40542 14 ALA 17 ALA 20 -0.59101 15 ALA 18 ALA 20 -0.85799 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 4 ALA 18 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 D 12 ALA 14 23 ALA 15 ALA 17 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.9302543471170 VDW energy between peptide-group centers: -22.6757413547548 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.51972 2 ALA 3 ALA 5 -1.35446 3 ALA 3 ALA 6 -0.67799 4 ALA 4 ALA 6 -1.20138 5 ALA 4 ALA 7 -0.51074 6 ALA 5 ALA 7 -1.08739 7 ALA 5 ALA 8 -0.58097 8 ALA 6 ALA 8 -1.41928 9 ALA 6 ALA 9 -0.39642 10 ALA 7 ALA 9 -1.01316 11 ALA 8 ALA 10 -0.87179 12 ALA 16 ALA 18 -0.62636 13 ALA 17 ALA 19 -1.27467 14 ALA 18 ALA 20 -0.54770 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.51972 2 ALA 3 ALA 5 -1.35446 3 ALA 3 ALA 6 -0.67799 4 ALA 4 ALA 6 -1.20138 5 ALA 4 ALA 7 -0.51074 6 ALA 5 ALA 7 -1.08739 7 ALA 5 ALA 8 -0.58097 8 ALA 6 ALA 8 -1.41928 9 ALA 6 ALA 9 -0.39642 10 ALA 7 ALA 9 -1.01316 11 ALA 8 ALA 10 -0.87179 12 ALA 16 ALA 18 -0.62636 13 ALA 17 ALA 19 -1.27467 14 ALA 18 ALA 20 -0.54770 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 14 15 ALA 9 ALA 11 16 ALA 9 ALA 13 17 ALA 10 D 12 18 ALA 10 ALA 13 19 ALA 11 ALA 13 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: ALA 8 ALA 9 ALA 10 ALA 14 ALA 13 D 12 Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.2844934901633 VDW energy between peptide-group centers: -21.5455498778727 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.56866 2 ALA 3 ALA 5 -1.31061 3 ALA 3 ALA 6 -0.55704 4 ALA 4 ALA 6 -1.26337 5 ALA 4 ALA 7 -0.52991 6 ALA 5 ALA 7 -1.28011 7 ALA 5 ALA 8 -0.38146 8 ALA 6 ALA 8 -0.93412 9 ALA 6 ALA 9 -0.36481 10 ALA 7 ALA 9 -1.26128 11 ALA 8 ALA 10 -0.64991 12 ALA 17 ALA 19 -1.50970 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.56866 2 ALA 3 ALA 5 -1.31061 3 ALA 3 ALA 6 -0.55704 4 ALA 4 ALA 6 -1.26337 5 ALA 4 ALA 7 -0.52991 6 ALA 5 ALA 7 -1.28011 7 ALA 5 ALA 8 -0.38146 8 ALA 6 ALA 8 -0.93412 9 ALA 6 ALA 9 -0.36481 10 ALA 7 ALA 9 -1.26128 11 ALA 8 ALA 10 -0.64991 12 ALA 17 ALA 19 -1.50970 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 14 19 ALA 8 ALA 15 20 ALA 9 ALA 11 21 ALA 11 ALA 13 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.0350157140522 VDW energy between peptide-group centers: -21.4554143833266 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.73009 2 ALA 3 ALA 5 -1.10237 3 ALA 3 ALA 6 -0.59985 4 ALA 4 ALA 6 -1.77586 5 ALA 4 ALA 7 -0.70447 6 ALA 5 ALA 7 -1.20710 7 ALA 5 ALA 8 -0.48928 8 ALA 6 ALA 8 -1.25486 9 ALA 6 ALA 9 -0.74114 10 ALA 7 ALA 9 -1.48487 11 ALA 7 ALA 10 -0.51500 12 ALA 8 ALA 10 -0.90830 13 ALA 17 ALA 19 -1.00888 14 ALA 18 ALA 20 -0.73742 15 ALA 19 ALA 21 -0.79388 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.73009 2 ALA 3 ALA 5 -1.10237 3 ALA 3 ALA 6 -0.59985 4 ALA 4 ALA 6 -1.77586 5 ALA 4 ALA 7 -0.70447 6 ALA 5 ALA 7 -1.20710 7 ALA 5 ALA 8 -0.48928 8 ALA 6 ALA 8 -1.25486 9 ALA 6 ALA 9 -0.74114 10 ALA 7 ALA 9 -1.48487 11 ALA 7 ALA 10 -0.51500 12 ALA 8 ALA 10 -0.90830 13 ALA 17 ALA 19 -1.00888 14 ALA 18 ALA 20 -0.73742 15 ALA 19 ALA 21 -0.79388 Helix 1 2 10 UNRES seq: helix 3 11 Velocities reset to random values, time 7077.46 Momenta zeroed out, time 7077.46 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 26 ALA 18 ALA 21 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.2489518810301 VDW energy between peptide-group centers: -22.5103320610317 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.59998 2 ALA 3 ALA 5 -1.16129 3 ALA 3 ALA 6 -0.70679 4 ALA 4 ALA 6 -1.26132 5 ALA 4 ALA 7 -0.76951 6 ALA 5 ALA 7 -1.44002 7 ALA 5 ALA 8 -0.93175 8 ALA 6 ALA 8 -1.35988 9 ALA 6 ALA 9 -0.38666 10 ALA 7 ALA 9 -0.71090 11 ALA 8 ALA 10 -0.83929 12 ALA 16 ALA 18 -0.62973 13 ALA 17 ALA 19 -1.13503 14 ALA 17 ALA 20 -0.67352 15 ALA 18 ALA 20 -1.39505 16 ALA 19 ALA 21 -0.66118 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.59998 2 ALA 3 ALA 5 -1.16129 3 ALA 3 ALA 6 -0.70679 4 ALA 4 ALA 6 -1.26132 5 ALA 4 ALA 7 -0.76951 6 ALA 5 ALA 7 -1.44002 7 ALA 5 ALA 8 -0.93175 8 ALA 6 ALA 8 -1.35988 9 ALA 6 ALA 9 -0.38666 10 ALA 7 ALA 9 -0.71090 11 ALA 8 ALA 10 -0.83929 12 ALA 16 ALA 18 -0.62973 13 ALA 17 ALA 19 -1.13503 14 ALA 17 ALA 20 -0.67352 15 ALA 18 ALA 20 -1.39505 16 ALA 19 ALA 21 -0.66118 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 ALA 15 ALA 17 17 ALA 15 ALA 18 18 ALA 16 ALA 18 19 ALA 16 ALA 19 20 ALA 17 ALA 19 21 ALA 17 ALA 20 22 ALA 18 ALA 20 23 ALA 18 ALA 21 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.8681206862168 VDW energy between peptide-group centers: -20.5337878814237 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.28944 2 ALA 4 ALA 6 -0.88610 3 ALA 4 ALA 7 -0.43016 4 ALA 5 ALA 7 -1.77783 5 ALA 5 ALA 8 -0.44290 6 ALA 6 ALA 8 -0.78227 7 ALA 7 ALA 9 -1.23357 8 ALA 7 ALA 10 -0.40934 9 ALA 8 ALA 10 -0.96225 10 ALA 17 ALA 19 -1.09032 11 ALA 17 ALA 20 -0.45155 12 ALA 18 ALA 20 -1.18503 13 ALA 19 ALA 21 -0.54948 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.28944 2 ALA 4 ALA 6 -0.88610 3 ALA 4 ALA 7 -0.43016 4 ALA 5 ALA 7 -1.77783 5 ALA 5 ALA 8 -0.44290 6 ALA 6 ALA 8 -0.78227 7 ALA 7 ALA 9 -1.23357 8 ALA 7 ALA 10 -0.40934 9 ALA 8 ALA 10 -0.96225 10 ALA 17 ALA 19 -1.09032 11 ALA 17 ALA 20 -0.45155 12 ALA 18 ALA 20 -1.18503 13 ALA 19 ALA 21 -0.54948 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 ALA 15 ALA 17 17 ALA 15 ALA 18 18 ALA 16 ALA 18 19 ALA 16 ALA 19 20 ALA 17 ALA 19 21 ALA 17 ALA 20 22 ALA 18 ALA 20 23 ALA 18 ALA 21 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.1573786577947 VDW energy between peptide-group centers: -20.7414959560058 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.73241 2 ALA 3 ALA 5 -0.87624 3 ALA 4 ALA 6 -1.30836 4 ALA 5 ALA 7 -0.85861 5 ALA 6 ALA 8 -1.23230 6 ALA 6 ALA 9 -0.38386 7 ALA 7 ALA 9 -1.08079 8 ALA 7 ALA 10 -0.31174 9 ALA 8 ALA 10 -0.93140 10 ALA 17 ALA 19 -1.33878 11 ALA 17 ALA 20 -0.44330 12 ALA 18 ALA 20 -1.02570 13 ALA 19 ALA 21 -0.58045 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.73241 2 ALA 3 ALA 5 -0.87624 3 ALA 4 ALA 6 -1.30836 4 ALA 5 ALA 7 -0.85861 5 ALA 6 ALA 8 -1.23230 6 ALA 6 ALA 9 -0.38386 7 ALA 7 ALA 9 -1.08079 8 ALA 7 ALA 10 -0.31174 9 ALA 8 ALA 10 -0.93140 10 ALA 17 ALA 19 -1.33878 11 ALA 17 ALA 20 -0.44330 12 ALA 18 ALA 20 -1.02570 13 ALA 19 ALA 21 -0.58045 Helix 1 5 11 UNRES seq: helix 6 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 ALA 15 ALA 17 17 ALA 15 ALA 18 18 ALA 15 ALA 19 19 ALA 16 ALA 18 20 ALA 16 ALA 19 21 ALA 17 ALA 19 22 ALA 17 ALA 20 23 ALA 18 ALA 20 24 ALA 18 ALA 21 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.6793737090049 VDW energy between peptide-group centers: -20.4875816832203 Electrostatic contacts before pruning: 1 ALA 4 ALA 6 -1.35826 2 ALA 4 ALA 7 -0.50274 3 ALA 5 ALA 7 -1.01933 4 ALA 5 ALA 8 -0.32638 5 ALA 6 ALA 8 -1.19933 6 ALA 6 ALA 9 -0.41291 7 ALA 7 ALA 9 -1.04490 8 ALA 8 ALA 10 -0.55722 9 ALA 16 ALA 18 -1.05366 10 ALA 16 ALA 19 -0.32964 11 ALA 17 ALA 19 -1.39054 12 ALA 17 ALA 20 -0.60376 13 ALA 18 ALA 20 -1.40655 14 ALA 19 ALA 21 -0.65300 Electrostatic contacts after pruning: 1 ALA 4 ALA 6 -1.35826 2 ALA 4 ALA 7 -0.50274 3 ALA 5 ALA 7 -1.01933 4 ALA 5 ALA 8 -0.32638 5 ALA 6 ALA 8 -1.19933 6 ALA 6 ALA 9 -0.41291 7 ALA 7 ALA 9 -1.04490 8 ALA 8 ALA 10 -0.55722 9 ALA 16 ALA 18 -1.05366 10 ALA 16 ALA 19 -0.32964 11 ALA 17 ALA 19 -1.39054 12 ALA 17 ALA 20 -0.60376 13 ALA 18 ALA 20 -1.40655 14 ALA 19 ALA 21 -0.65300 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 4 ALA 18 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 15 ALA 19 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.4927752100127 VDW energy between peptide-group centers: -22.9332294920336 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.76989 2 ALA 4 ALA 6 -1.71309 3 ALA 4 ALA 7 -1.00256 4 ALA 5 ALA 7 -1.30020 5 ALA 5 ALA 8 -0.74698 6 ALA 6 ALA 8 -1.39568 7 ALA 6 ALA 9 -0.53619 8 ALA 7 ALA 9 -1.07005 9 ALA 7 ALA 10 -0.35273 10 ALA 8 ALA 10 -0.95681 11 ALA 16 ALA 18 -0.97147 12 ALA 16 ALA 19 -0.46910 13 ALA 17 ALA 19 -1.56367 14 ALA 17 ALA 20 -0.38451 15 ALA 18 ALA 20 -0.79920 16 ALA 19 ALA 21 -1.10565 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.76989 2 ALA 4 ALA 6 -1.71309 3 ALA 4 ALA 7 -1.00256 4 ALA 5 ALA 7 -1.30020 5 ALA 5 ALA 8 -0.74698 6 ALA 6 ALA 8 -1.39568 7 ALA 6 ALA 9 -0.53619 8 ALA 7 ALA 9 -1.07005 9 ALA 7 ALA 10 -0.35273 10 ALA 8 ALA 10 -0.95681 11 ALA 16 ALA 18 -0.97147 12 ALA 16 ALA 19 -0.46910 13 ALA 17 ALA 19 -1.56367 14 ALA 17 ALA 20 -0.38451 15 ALA 18 ALA 20 -0.79920 16 ALA 19 ALA 21 -1.10565 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 4 ALA 18 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 15 ALA 19 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 16 ALA 20 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -20.0640611065322 VDW energy between peptide-group centers: -21.4200763138174 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.88055 2 ALA 4 ALA 6 -1.39349 3 ALA 4 ALA 7 -0.81539 4 ALA 5 ALA 7 -1.77952 5 ALA 5 ALA 8 -0.88726 6 ALA 6 ALA 8 -1.25902 7 ALA 6 ALA 9 -0.49236 8 ALA 7 ALA 9 -1.33808 9 ALA 7 ALA 10 -0.77969 10 ALA 8 ALA 10 -1.55746 11 ALA 15 ALA 19 -0.46491 12 ALA 16 ALA 18 -1.06753 13 ALA 16 ALA 19 -0.57812 14 ALA 17 ALA 19 -1.14842 15 ALA 17 ALA 20 -0.39926 16 ALA 18 ALA 20 -0.93677 17 ALA 18 ALA 21 -0.41383 18 ALA 19 ALA 21 -1.29074 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.88055 2 ALA 4 ALA 6 -1.39349 3 ALA 4 ALA 7 -0.81539 4 ALA 5 ALA 7 -1.77952 5 ALA 5 ALA 8 -0.88726 6 ALA 6 ALA 8 -1.25902 7 ALA 6 ALA 9 -0.49236 8 ALA 7 ALA 9 -1.33808 9 ALA 7 ALA 10 -0.77969 10 ALA 8 ALA 10 -1.55746 11 ALA 15 ALA 19 -0.46491 12 ALA 16 ALA 18 -1.06753 13 ALA 16 ALA 19 -0.57812 14 ALA 17 ALA 19 -1.14842 15 ALA 17 ALA 20 -0.39926 16 ALA 18 ALA 20 -0.93677 17 ALA 18 ALA 21 -0.41383 18 ALA 19 ALA 21 -1.29074 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 4 ALA 18 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 14 ALA 19 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 16 ALA 20 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.6529500480331 VDW energy between peptide-group centers: -24.3586195489580 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.50013 2 ALA 4 ALA 6 -0.99604 3 ALA 4 ALA 7 -0.43174 4 ALA 4 ALA 18 -0.44295 5 ALA 5 ALA 7 -1.15092 6 ALA 5 ALA 8 -0.59522 7 ALA 6 ALA 8 -1.18185 8 ALA 6 ALA 9 -0.39531 9 ALA 7 ALA 9 -1.00035 10 ALA 7 ALA 10 -0.55667 11 ALA 8 ALA 10 -1.65792 12 ALA 15 ALA 19 -0.73384 13 ALA 16 ALA 18 -1.31028 14 ALA 16 ALA 19 -0.75837 15 ALA 17 ALA 19 -1.17770 16 ALA 17 ALA 20 -0.57558 17 ALA 18 ALA 20 -1.43858 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.50013 2 ALA 4 ALA 6 -0.99604 3 ALA 4 ALA 7 -0.43174 4 ALA 4 ALA 18 -0.44295 5 ALA 5 ALA 7 -1.15092 6 ALA 5 ALA 8 -0.59522 7 ALA 6 ALA 8 -1.18185 8 ALA 6 ALA 9 -0.39531 9 ALA 7 ALA 9 -1.00035 10 ALA 7 ALA 10 -0.55667 11 ALA 8 ALA 10 -1.65792 12 ALA 15 ALA 19 -0.73384 13 ALA 16 ALA 18 -1.31028 14 ALA 16 ALA 19 -0.75837 15 ALA 17 ALA 19 -1.17770 16 ALA 17 ALA 20 -0.57558 17 ALA 18 ALA 20 -1.43858 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 4 ALA 18 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.8317514669295 VDW energy between peptide-group centers: -20.3443159370292 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.78759 2 ALA 4 ALA 6 -1.30115 3 ALA 4 ALA 7 -0.85992 4 ALA 5 ALA 7 -1.69843 5 ALA 5 ALA 8 -0.85651 6 ALA 6 ALA 8 -1.46360 7 ALA 6 ALA 9 -0.49449 8 ALA 7 ALA 9 -1.34328 9 ALA 8 ALA 10 -0.81099 10 ALA 16 ALA 18 -0.82561 11 ALA 16 ALA 19 -0.30816 12 ALA 17 ALA 19 -1.21309 13 ALA 18 ALA 20 -0.68765 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.78759 2 ALA 4 ALA 6 -1.30115 3 ALA 4 ALA 7 -0.85992 4 ALA 5 ALA 7 -1.69843 5 ALA 5 ALA 8 -0.85651 6 ALA 6 ALA 8 -1.46360 7 ALA 6 ALA 9 -0.49449 8 ALA 7 ALA 9 -1.34328 9 ALA 8 ALA 10 -0.81099 10 ALA 16 ALA 18 -0.82561 11 ALA 16 ALA 19 -0.30816 12 ALA 17 ALA 19 -1.21309 13 ALA 18 ALA 20 -0.68765 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 ALA 13 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 11 ALA 13 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6973644413476 VDW energy between peptide-group centers: -22.3876189000706 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.67626 2 ALA 3 ALA 5 -0.92710 3 ALA 3 ALA 6 -0.42856 4 ALA 4 ALA 6 -1.36866 5 ALA 4 ALA 7 -0.77563 6 ALA 5 ALA 7 -1.24481 7 ALA 5 ALA 8 -0.41670 8 ALA 6 ALA 8 -0.85101 9 ALA 7 ALA 9 -0.95460 10 ALA 17 ALA 19 -1.08507 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.67626 2 ALA 3 ALA 5 -0.92710 3 ALA 3 ALA 6 -0.42856 4 ALA 4 ALA 6 -1.36866 5 ALA 4 ALA 7 -0.77563 6 ALA 5 ALA 7 -1.24481 7 ALA 5 ALA 8 -0.41670 8 ALA 6 ALA 8 -0.85101 9 ALA 7 ALA 9 -0.95460 10 ALA 17 ALA 19 -1.08507 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 ALA 13 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 10 D 12 22 ALA 11 ALA 13 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 15 ALA 17 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.3586798537046 VDW energy between peptide-group centers: -17.8319625759056 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.85946 2 ALA 2 ALA 5 -0.42003 3 ALA 3 ALA 5 -1.27202 4 ALA 3 ALA 6 -0.55402 5 ALA 4 ALA 6 -1.14234 6 ALA 4 ALA 7 -0.53433 7 ALA 5 ALA 7 -1.60994 8 ALA 5 ALA 8 -0.74297 9 ALA 6 ALA 8 -1.40300 10 ALA 6 ALA 9 -0.50004 11 ALA 7 ALA 9 -1.16521 12 ALA 8 ALA 10 -0.70156 13 ALA 17 ALA 19 -1.99261 14 ALA 19 ALA 21 -0.58234 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.85946 2 ALA 2 ALA 5 -0.42003 3 ALA 3 ALA 5 -1.27202 4 ALA 3 ALA 6 -0.55402 5 ALA 4 ALA 6 -1.14234 6 ALA 4 ALA 7 -0.53433 7 ALA 5 ALA 7 -1.60994 8 ALA 5 ALA 8 -0.74297 9 ALA 6 ALA 8 -1.40300 10 ALA 6 ALA 9 -0.50004 11 ALA 7 ALA 9 -1.16521 12 ALA 8 ALA 10 -0.70156 13 ALA 17 ALA 19 -1.99261 14 ALA 19 ALA 21 -0.58234 Helix 1 1 10 UNRES seq: helix 2 11 Velocities reset to random values, time 7158.70 Momenta zeroed out, time 7158.70 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 8 ALA 13 19 ALA 9 ALA 11 20 ALA 10 D 12 21 ALA 11 ALA 13 22 ALA 14 ALA 16 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 17 ALA 19 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.8644868772055 VDW energy between peptide-group centers: -21.8648940516399 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.85488 2 ALA 2 ALA 5 -0.54379 3 ALA 3 ALA 5 -1.72355 4 ALA 3 ALA 6 -0.51196 5 ALA 4 ALA 6 -0.80343 6 ALA 5 ALA 7 -1.18414 7 ALA 5 ALA 8 -0.66380 8 ALA 6 ALA 8 -1.38264 9 ALA 6 ALA 9 -0.75079 10 ALA 7 ALA 9 -1.13368 11 ALA 8 ALA 10 -0.64586 12 ALA 17 ALA 19 -0.70397 13 ALA 19 ALA 21 -0.75508 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.85488 2 ALA 2 ALA 5 -0.54379 3 ALA 3 ALA 5 -1.72355 4 ALA 3 ALA 6 -0.51196 5 ALA 4 ALA 6 -0.80343 6 ALA 5 ALA 7 -1.18414 7 ALA 5 ALA 8 -0.66380 8 ALA 6 ALA 8 -1.38264 9 ALA 6 ALA 9 -0.75079 10 ALA 7 ALA 9 -1.13368 11 ALA 8 ALA 10 -0.64586 12 ALA 17 ALA 19 -0.70397 13 ALA 19 ALA 21 -0.75508 Helix 1 1 7 UNRES seq: helix 2 8 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 ALA 13 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 10 D 12 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 18 24 ALA 14 ALA 19 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 15 ALA 19 28 ALA 16 ALA 18 29 ALA 16 ALA 19 30 ALA 17 ALA 19 31 ALA 17 ALA 20 32 ALA 18 ALA 20 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.5153963020897 VDW energy between peptide-group centers: -22.4705285358123 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.75294 2 ALA 2 ALA 5 -0.57267 3 ALA 3 ALA 5 -1.68680 4 ALA 3 ALA 6 -0.37645 5 ALA 4 ALA 6 -0.52817 6 ALA 5 ALA 7 -1.42486 7 ALA 5 ALA 8 -0.68280 8 ALA 6 ALA 8 -1.16012 9 ALA 6 ALA 9 -0.66629 10 ALA 7 ALA 9 -1.45820 11 ALA 8 ALA 10 -0.57805 12 ALA 16 ALA 18 -0.96864 13 ALA 18 ALA 20 -1.15009 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.75294 2 ALA 2 ALA 5 -0.57267 3 ALA 3 ALA 5 -1.68680 4 ALA 3 ALA 6 -0.37645 5 ALA 4 ALA 6 -0.52817 6 ALA 5 ALA 7 -1.42486 7 ALA 5 ALA 8 -0.68280 8 ALA 6 ALA 8 -1.16012 9 ALA 6 ALA 9 -0.66629 10 ALA 7 ALA 9 -1.45820 11 ALA 8 ALA 10 -0.57805 12 ALA 16 ALA 18 -0.96864 13 ALA 18 ALA 20 -1.15009 Helix 1 1 7 UNRES seq: helix 2 8 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 11 ALA 13 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.5641835932708 VDW energy between peptide-group centers: -16.6187562137088 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.73513 2 ALA 3 ALA 5 -1.15896 3 ALA 3 ALA 6 -0.51839 4 ALA 4 ALA 6 -1.75766 5 ALA 4 ALA 7 -0.97025 6 ALA 5 ALA 7 -1.81032 7 ALA 5 ALA 8 -0.93192 8 ALA 6 ALA 8 -1.57944 9 ALA 6 ALA 9 -0.73968 10 ALA 7 ALA 9 -1.40930 11 ALA 16 ALA 18 -0.69238 12 ALA 17 ALA 19 -1.20389 13 ALA 18 ALA 20 -0.66063 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.73513 2 ALA 3 ALA 5 -1.15896 3 ALA 3 ALA 6 -0.51839 4 ALA 4 ALA 6 -1.75766 5 ALA 4 ALA 7 -0.97025 6 ALA 5 ALA 7 -1.81032 7 ALA 5 ALA 8 -0.93192 8 ALA 6 ALA 8 -1.57944 9 ALA 6 ALA 9 -0.73968 10 ALA 7 ALA 9 -1.40930 11 ALA 16 ALA 18 -0.69238 12 ALA 17 ALA 19 -1.20389 13 ALA 18 ALA 20 -0.66063 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 8 ALA 10 12 ALA 8 ALA 11 13 ALA 9 ALA 11 14 ALA 10 D 12 15 ALA 11 ALA 13 16 ALA 14 ALA 16 17 ALA 15 ALA 17 18 ALA 15 ALA 18 19 ALA 16 ALA 18 20 ALA 16 ALA 19 21 ALA 17 ALA 19 22 ALA 17 ALA 20 23 ALA 18 ALA 20 24 ALA 18 ALA 21 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8324444271993 VDW energy between peptide-group centers: -19.6673382041741 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.74386 2 ALA 4 ALA 6 -1.26739 3 ALA 4 ALA 7 -0.58036 4 ALA 5 ALA 7 -1.15502 5 ALA 5 ALA 8 -0.33153 6 ALA 6 ALA 8 -0.77773 7 ALA 7 ALA 9 -0.68118 8 ALA 16 ALA 18 -0.61609 9 ALA 17 ALA 19 -1.10487 10 ALA 17 ALA 20 -0.55944 11 ALA 18 ALA 20 -1.67424 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.74386 2 ALA 4 ALA 6 -1.26739 3 ALA 4 ALA 7 -0.58036 4 ALA 5 ALA 7 -1.15502 5 ALA 5 ALA 8 -0.33153 6 ALA 6 ALA 8 -0.77773 7 ALA 7 ALA 9 -0.68118 8 ALA 16 ALA 18 -0.61609 9 ALA 17 ALA 19 -1.10487 10 ALA 17 ALA 20 -0.55944 11 ALA 18 ALA 20 -1.67424 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 11 ALA 13 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 15 ALA 19 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 17 ALA 21 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.8178639064321 VDW energy between peptide-group centers: -20.6402817173087 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.82132 2 ALA 4 ALA 6 -1.12672 3 ALA 4 ALA 7 -0.63572 4 ALA 5 ALA 7 -1.58844 5 ALA 5 ALA 8 -0.36985 6 ALA 6 ALA 8 -0.72966 7 ALA 7 ALA 9 -1.06205 8 ALA 16 ALA 18 -0.57135 9 ALA 17 ALA 19 -1.03984 10 ALA 17 ALA 20 -0.69166 11 ALA 18 ALA 20 -1.39436 12 ALA 18 ALA 21 -0.41911 13 ALA 19 ALA 21 -0.55102 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.82132 2 ALA 4 ALA 6 -1.12672 3 ALA 4 ALA 7 -0.63572 4 ALA 5 ALA 7 -1.58844 5 ALA 5 ALA 8 -0.36985 6 ALA 6 ALA 8 -0.72966 7 ALA 7 ALA 9 -1.06205 8 ALA 16 ALA 18 -0.57135 9 ALA 17 ALA 19 -1.03984 10 ALA 17 ALA 20 -0.69166 11 ALA 18 ALA 20 -1.39436 12 ALA 18 ALA 21 -0.41911 13 ALA 19 ALA 21 -0.55102 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 15 ALA 19 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 26 ALA 18 ALA 21 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.7233644758555 VDW energy between peptide-group centers: -18.7080971615062 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.93879 2 ALA 4 ALA 6 -1.06564 3 ALA 4 ALA 7 -0.65144 4 ALA 5 ALA 7 -1.53471 5 ALA 5 ALA 8 -0.47878 6 ALA 6 ALA 8 -0.91453 7 ALA 7 ALA 9 -1.40008 8 ALA 8 ALA 10 -0.58881 9 ALA 16 ALA 18 -0.80199 10 ALA 16 ALA 19 -0.40175 11 ALA 17 ALA 19 -1.61377 12 ALA 17 ALA 20 -0.59169 13 ALA 18 ALA 20 -1.22649 14 ALA 18 ALA 21 -0.59977 15 ALA 19 ALA 21 -1.46397 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.93879 2 ALA 4 ALA 6 -1.06564 3 ALA 4 ALA 7 -0.65144 4 ALA 5 ALA 7 -1.53471 5 ALA 5 ALA 8 -0.47878 6 ALA 6 ALA 8 -0.91453 7 ALA 7 ALA 9 -1.40008 8 ALA 8 ALA 10 -0.58881 9 ALA 16 ALA 18 -0.80199 10 ALA 16 ALA 19 -0.40175 11 ALA 17 ALA 19 -1.61377 12 ALA 17 ALA 20 -0.59169 13 ALA 18 ALA 20 -1.22649 14 ALA 18 ALA 21 -0.59977 15 ALA 19 ALA 21 -1.46397 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 4 ALA 8 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.8575700017760 VDW energy between peptide-group centers: -20.9947593125848 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.70583 2 ALA 3 ALA 6 -0.33733 3 ALA 4 ALA 6 -1.47030 4 ALA 4 ALA 7 -0.58462 5 ALA 5 ALA 7 -1.23073 6 ALA 5 ALA 8 -0.59938 7 ALA 6 ALA 8 -1.35723 8 ALA 6 ALA 9 -0.46505 9 ALA 7 ALA 9 -0.92693 10 ALA 8 ALA 10 -1.20910 11 ALA 16 ALA 18 -0.80018 12 ALA 17 ALA 19 -1.26244 13 ALA 18 ALA 20 -0.62628 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.70583 2 ALA 3 ALA 6 -0.33733 3 ALA 4 ALA 6 -1.47030 4 ALA 4 ALA 7 -0.58462 5 ALA 5 ALA 7 -1.23073 6 ALA 5 ALA 8 -0.59938 7 ALA 6 ALA 8 -1.35723 8 ALA 6 ALA 9 -0.46505 9 ALA 7 ALA 9 -0.92693 10 ALA 8 ALA 10 -1.20910 11 ALA 16 ALA 18 -0.80018 12 ALA 17 ALA 19 -1.26244 13 ALA 18 ALA 20 -0.62628 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.0038546756203 VDW energy between peptide-group centers: -20.3364293128670 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.51010 2 ALA 3 ALA 6 -0.64419 3 ALA 4 ALA 6 -1.29052 4 ALA 4 ALA 7 -0.67812 5 ALA 5 ALA 7 -1.27927 6 ALA 5 ALA 8 -0.59102 7 ALA 6 ALA 8 -1.20462 8 ALA 6 ALA 9 -0.56624 9 ALA 7 ALA 9 -1.25803 10 ALA 8 ALA 10 -0.56561 11 ALA 17 ALA 19 -1.47744 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.51010 2 ALA 3 ALA 6 -0.64419 3 ALA 4 ALA 6 -1.29052 4 ALA 4 ALA 7 -0.67812 5 ALA 5 ALA 7 -1.27927 6 ALA 5 ALA 8 -0.59102 7 ALA 6 ALA 8 -1.20462 8 ALA 6 ALA 9 -0.56624 9 ALA 7 ALA 9 -1.25803 10 ALA 8 ALA 10 -0.56561 11 ALA 17 ALA 19 -1.47744 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.2522718223568 VDW energy between peptide-group centers: -22.1771210183227 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.06414 2 ALA 2 ALA 5 -0.45872 3 ALA 3 ALA 5 -1.37974 4 ALA 3 ALA 6 -0.72905 5 ALA 4 ALA 6 -1.42185 6 ALA 4 ALA 7 -0.58735 7 ALA 5 ALA 7 -1.13789 8 ALA 5 ALA 8 -0.46971 9 ALA 6 ALA 8 -1.09243 10 ALA 6 ALA 9 -0.48626 11 ALA 7 ALA 9 -1.09746 12 ALA 7 ALA 10 -0.32367 13 ALA 8 ALA 10 -0.73393 14 ALA 17 ALA 19 -1.03554 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.06414 2 ALA 2 ALA 5 -0.45872 3 ALA 3 ALA 5 -1.37974 4 ALA 3 ALA 6 -0.72905 5 ALA 4 ALA 6 -1.42185 6 ALA 4 ALA 7 -0.58735 7 ALA 5 ALA 7 -1.13789 8 ALA 5 ALA 8 -0.46971 9 ALA 6 ALA 8 -1.09243 10 ALA 6 ALA 9 -0.48626 11 ALA 7 ALA 9 -1.09746 12 ALA 7 ALA 10 -0.32367 13 ALA 8 ALA 10 -0.73393 14 ALA 17 ALA 19 -1.03554 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 6 ALA 10 16 ALA 7 ALA 9 17 ALA 7 ALA 10 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 9 ALA 11 21 ALA 11 ALA 13 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 14 ALA 19 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 16 ALA 18 29 ALA 16 ALA 19 30 ALA 17 ALA 19 31 ALA 17 ALA 20 32 ALA 18 ALA 20 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -20.0515200743489 VDW energy between peptide-group centers: -20.1909598627628 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.84910 2 ALA 2 ALA 5 -0.54340 3 ALA 3 ALA 5 -1.44913 4 ALA 3 ALA 6 -0.75747 5 ALA 4 ALA 6 -1.63053 6 ALA 4 ALA 7 -0.67143 7 ALA 5 ALA 7 -1.37358 8 ALA 5 ALA 8 -0.91672 9 ALA 6 ALA 8 -1.89096 10 ALA 6 ALA 9 -0.85726 11 ALA 7 ALA 9 -1.44532 12 ALA 7 ALA 10 -0.49678 13 ALA 8 ALA 10 -1.08624 14 ALA 14 ALA 18 -0.36770 15 ALA 15 ALA 17 -0.56194 16 ALA 15 ALA 18 -0.30867 17 ALA 17 ALA 19 -1.17027 18 ALA 17 ALA 20 -0.31570 19 ALA 18 ALA 20 -0.72021 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.84910 2 ALA 2 ALA 5 -0.54340 3 ALA 3 ALA 5 -1.44913 4 ALA 3 ALA 6 -0.75747 5 ALA 4 ALA 6 -1.63053 6 ALA 4 ALA 7 -0.67143 7 ALA 5 ALA 7 -1.37358 8 ALA 5 ALA 8 -0.91672 9 ALA 6 ALA 8 -1.89096 10 ALA 6 ALA 9 -0.85726 11 ALA 7 ALA 9 -1.44532 12 ALA 7 ALA 10 -0.49678 13 ALA 8 ALA 10 -1.08624 14 ALA 14 ALA 18 -0.36770 15 ALA 15 ALA 17 -0.56194 16 ALA 17 ALA 19 -1.17027 17 ALA 17 ALA 20 -0.31570 18 ALA 18 ALA 20 -0.72021 Helix 1 1 11 UNRES seq: helix 2 12 Velocities reset to random values, time 7246.86 Momenta zeroed out, time 7246.86 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 13 ALA 15 21 ALA 13 ALA 18 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 15 ALA 19 28 ALA 16 ALA 18 29 ALA 16 ALA 19 30 ALA 17 ALA 19 31 ALA 17 ALA 20 32 ALA 17 ALA 21 33 ALA 18 ALA 20 34 ALA 18 ALA 21 35 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -19.3109706046913 VDW energy between peptide-group centers: -25.2063848838669 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.54715 2 ALA 3 ALA 5 -1.12560 3 ALA 3 ALA 6 -0.39968 4 ALA 4 ALA 6 -0.88931 5 ALA 4 ALA 7 -0.47007 6 ALA 5 ALA 7 -1.33280 7 ALA 5 ALA 8 -0.68632 8 ALA 6 ALA 8 -1.19104 9 ALA 6 ALA 9 -0.71566 10 ALA 7 ALA 9 -1.53962 11 ALA 7 ALA 10 -0.33350 12 ALA 8 ALA 10 -0.80147 13 ALA 14 ALA 18 -0.57087 14 ALA 15 ALA 17 -0.63759 15 ALA 15 ALA 18 -0.38859 16 ALA 17 ALA 19 -1.58438 17 ALA 17 ALA 20 -0.80143 18 ALA 18 ALA 20 -1.23538 19 ALA 18 ALA 21 -0.40409 20 ALA 19 ALA 21 -0.98405 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.54715 2 ALA 3 ALA 5 -1.12560 3 ALA 3 ALA 6 -0.39968 4 ALA 4 ALA 6 -0.88931 5 ALA 4 ALA 7 -0.47007 6 ALA 5 ALA 7 -1.33280 7 ALA 5 ALA 8 -0.68632 8 ALA 6 ALA 8 -1.19104 9 ALA 6 ALA 9 -0.71566 10 ALA 7 ALA 9 -1.53962 11 ALA 7 ALA 10 -0.33350 12 ALA 8 ALA 10 -0.80147 13 ALA 14 ALA 18 -0.57087 14 ALA 15 ALA 17 -0.63759 15 ALA 17 ALA 19 -1.58438 16 ALA 17 ALA 20 -0.80143 17 ALA 18 ALA 20 -1.23538 18 ALA 18 ALA 21 -0.40409 19 ALA 19 ALA 21 -0.98405 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.9624548497237 VDW energy between peptide-group centers: -22.6773774813881 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.99851 2 ALA 3 ALA 6 -0.39349 3 ALA 4 ALA 6 -1.31119 4 ALA 4 ALA 7 -0.49098 5 ALA 5 ALA 7 -1.36032 6 ALA 5 ALA 8 -0.78067 7 ALA 6 ALA 8 -1.53179 8 ALA 6 ALA 9 -0.58923 9 ALA 7 ALA 9 -0.91858 10 ALA 14 ALA 18 -0.37721 11 ALA 15 ALA 17 -0.70182 12 ALA 15 ALA 18 -0.46715 13 ALA 17 ALA 19 -1.20464 14 ALA 18 ALA 20 -0.72975 15 ALA 19 ALA 21 -0.88889 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.99851 2 ALA 3 ALA 6 -0.39349 3 ALA 4 ALA 6 -1.31119 4 ALA 4 ALA 7 -0.49098 5 ALA 5 ALA 7 -1.36032 6 ALA 5 ALA 8 -0.78067 7 ALA 6 ALA 8 -1.53179 8 ALA 6 ALA 9 -0.58923 9 ALA 7 ALA 9 -0.91858 10 ALA 14 ALA 18 -0.37721 11 ALA 15 ALA 17 -0.70182 12 ALA 15 ALA 18 -0.46715 13 ALA 17 ALA 19 -1.20464 14 ALA 18 ALA 20 -0.72975 15 ALA 19 ALA 21 -0.88889 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 9 ALA 11 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 14 ALA 18 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 26 ALA 18 ALA 21 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.5084219483302 VDW energy between peptide-group centers: -22.1854011328504 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.07875 2 ALA 3 ALA 5 -1.14416 3 ALA 3 ALA 6 -0.43082 4 ALA 4 ALA 6 -1.04536 5 ALA 4 ALA 7 -0.30686 6 ALA 5 ALA 7 -0.96939 7 ALA 5 ALA 8 -0.36782 8 ALA 6 ALA 8 -1.51745 9 ALA 7 ALA 9 -0.78046 10 ALA 14 ALA 18 -0.41982 11 ALA 15 ALA 17 -0.61093 12 ALA 15 ALA 18 -0.32111 13 ALA 17 ALA 19 -1.21307 14 ALA 18 ALA 20 -0.63010 15 ALA 19 ALA 21 -0.63803 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.07875 2 ALA 3 ALA 5 -1.14416 3 ALA 3 ALA 6 -0.43082 4 ALA 4 ALA 6 -1.04536 5 ALA 4 ALA 7 -0.30686 6 ALA 5 ALA 7 -0.96939 7 ALA 5 ALA 8 -0.36782 8 ALA 6 ALA 8 -1.51745 9 ALA 7 ALA 9 -0.78046 10 ALA 14 ALA 18 -0.41982 11 ALA 15 ALA 17 -0.61093 12 ALA 17 ALA 19 -1.21307 13 ALA 18 ALA 20 -0.63010 14 ALA 19 ALA 21 -0.63803 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.5952343262666 VDW energy between peptide-group centers: -20.0687657515788 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.72480 2 ALA 2 ALA 5 -0.35753 3 ALA 3 ALA 5 -1.55552 4 ALA 3 ALA 6 -0.76741 5 ALA 4 ALA 6 -1.45925 6 ALA 4 ALA 7 -0.79157 7 ALA 5 ALA 7 -1.77073 8 ALA 5 ALA 8 -0.39996 9 ALA 6 ALA 8 -1.07272 10 ALA 7 ALA 9 -0.99346 11 ALA 14 ALA 18 -0.46428 12 ALA 15 ALA 17 -0.73589 13 ALA 15 ALA 18 -0.33479 14 ALA 17 ALA 19 -1.14619 15 ALA 18 ALA 20 -0.70712 16 ALA 19 ALA 21 -0.50458 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.72480 2 ALA 2 ALA 5 -0.35753 3 ALA 3 ALA 5 -1.55552 4 ALA 3 ALA 6 -0.76741 5 ALA 4 ALA 6 -1.45925 6 ALA 4 ALA 7 -0.79157 7 ALA 5 ALA 7 -1.77073 8 ALA 5 ALA 8 -0.39996 9 ALA 6 ALA 8 -1.07272 10 ALA 7 ALA 9 -0.99346 11 ALA 14 ALA 18 -0.46428 12 ALA 15 ALA 17 -0.73589 13 ALA 17 ALA 19 -1.14619 14 ALA 18 ALA 20 -0.70712 15 ALA 19 ALA 21 -0.50458 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 14 ALA 19 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.8703842591312 VDW energy between peptide-group centers: -23.9984120736834 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.67813 2 ALA 3 ALA 5 -0.98536 3 ALA 3 ALA 6 -0.55160 4 ALA 4 ALA 6 -1.53191 5 ALA 4 ALA 7 -0.60142 6 ALA 5 ALA 7 -0.97612 7 ALA 5 ALA 8 -0.44491 8 ALA 6 ALA 8 -1.34041 9 ALA 7 ALA 9 -0.63023 10 ALA 8 ALA 10 -0.78209 11 ALA 14 ALA 17 -0.33674 12 ALA 14 ALA 18 -0.77288 13 ALA 15 ALA 17 -0.94275 14 ALA 15 ALA 18 -0.35359 15 ALA 17 ALA 19 -1.31110 16 ALA 17 ALA 20 -0.33015 17 ALA 18 ALA 20 -0.68351 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.67813 2 ALA 3 ALA 5 -0.98536 3 ALA 3 ALA 6 -0.55160 4 ALA 4 ALA 6 -1.53191 5 ALA 4 ALA 7 -0.60142 6 ALA 5 ALA 7 -0.97612 7 ALA 5 ALA 8 -0.44491 8 ALA 6 ALA 8 -1.34041 9 ALA 7 ALA 9 -0.63023 10 ALA 8 ALA 10 -0.78209 11 ALA 14 ALA 18 -0.77288 12 ALA 15 ALA 17 -0.94275 13 ALA 17 ALA 19 -1.31110 14 ALA 17 ALA 20 -0.33015 15 ALA 18 ALA 20 -0.68351 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 7 ALA 11 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.4362147790244 VDW energy between peptide-group centers: -22.7970675765886 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.13116 2 ALA 3 ALA 6 -0.33432 3 ALA 4 ALA 6 -0.80032 4 ALA 4 ALA 7 -0.48013 5 ALA 5 ALA 7 -1.26872 6 ALA 5 ALA 8 -0.65141 7 ALA 6 ALA 8 -1.04380 8 ALA 6 ALA 9 -0.54207 9 ALA 7 ALA 9 -1.38923 10 ALA 7 ALA 10 -0.59206 11 ALA 8 ALA 10 -1.37593 12 ALA 14 ALA 18 -0.33700 13 ALA 15 ALA 17 -0.84877 14 ALA 15 ALA 18 -0.51026 15 ALA 17 ALA 19 -1.56862 16 ALA 17 ALA 20 -0.67315 17 ALA 18 ALA 20 -1.11535 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.13116 2 ALA 3 ALA 6 -0.33432 3 ALA 4 ALA 6 -0.80032 4 ALA 4 ALA 7 -0.48013 5 ALA 5 ALA 7 -1.26872 6 ALA 5 ALA 8 -0.65141 7 ALA 6 ALA 8 -1.04380 8 ALA 6 ALA 9 -0.54207 9 ALA 7 ALA 9 -1.38923 10 ALA 7 ALA 10 -0.59206 11 ALA 8 ALA 10 -1.37593 12 ALA 14 ALA 18 -0.33700 13 ALA 15 ALA 17 -0.84877 14 ALA 15 ALA 18 -0.51026 15 ALA 17 ALA 19 -1.56862 16 ALA 17 ALA 20 -0.67315 17 ALA 18 ALA 20 -1.11535 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 6 ALA 10 12 ALA 6 ALA 11 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 7 D 12 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 14 ALA 19 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.3285647486705 VDW energy between peptide-group centers: -20.9995054329931 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.82105 2 ALA 3 ALA 6 -0.30081 3 ALA 4 ALA 6 -1.14721 4 ALA 4 ALA 7 -0.41387 5 ALA 5 ALA 7 -0.96668 6 ALA 5 ALA 8 -0.55760 7 ALA 6 ALA 8 -1.85628 8 ALA 6 ALA 9 -0.92863 9 ALA 7 ALA 9 -1.29267 10 ALA 7 ALA 10 -0.55379 11 ALA 8 ALA 10 -1.12311 12 ALA 14 ALA 18 -0.40947 13 ALA 15 ALA 17 -0.55115 14 ALA 15 ALA 18 -0.36631 15 ALA 17 ALA 19 -1.59779 16 ALA 17 ALA 20 -0.84525 17 ALA 18 ALA 20 -1.35051 18 ALA 19 ALA 21 -0.64599 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.82105 2 ALA 3 ALA 6 -0.30081 3 ALA 4 ALA 6 -1.14721 4 ALA 4 ALA 7 -0.41387 5 ALA 5 ALA 7 -0.96668 6 ALA 5 ALA 8 -0.55760 7 ALA 6 ALA 8 -1.85628 8 ALA 6 ALA 9 -0.92863 9 ALA 7 ALA 9 -1.29267 10 ALA 7 ALA 10 -0.55379 11 ALA 8 ALA 10 -1.12311 12 ALA 14 ALA 18 -0.40947 13 ALA 15 ALA 17 -0.55115 14 ALA 17 ALA 19 -1.59779 15 ALA 17 ALA 20 -0.84525 16 ALA 18 ALA 20 -1.35051 17 ALA 19 ALA 21 -0.64599 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 7 ALA 11 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 14 ALA 16 17 ALA 14 ALA 17 18 ALA 14 ALA 18 19 ALA 14 ALA 19 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.9379527129801 VDW energy between peptide-group centers: -21.4532119721745 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.05609 2 ALA 3 ALA 6 -0.54340 3 ALA 4 ALA 6 -1.53666 4 ALA 4 ALA 7 -0.50263 5 ALA 5 ALA 7 -0.95158 6 ALA 6 ALA 8 -0.83983 7 ALA 6 ALA 9 -0.35023 8 ALA 7 ALA 9 -1.31658 9 ALA 7 ALA 10 -0.47752 10 ALA 8 ALA 10 -1.26053 11 ALA 14 ALA 18 -0.30294 12 ALA 15 ALA 17 -0.62189 13 ALA 15 ALA 18 -0.35853 14 ALA 17 ALA 19 -1.38884 15 ALA 17 ALA 20 -0.67189 16 ALA 18 ALA 20 -1.27643 17 ALA 19 ALA 21 -0.91404 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.05609 2 ALA 3 ALA 6 -0.54340 3 ALA 4 ALA 6 -1.53666 4 ALA 4 ALA 7 -0.50263 5 ALA 5 ALA 7 -0.95158 6 ALA 6 ALA 8 -0.83983 7 ALA 6 ALA 9 -0.35023 8 ALA 7 ALA 9 -1.31658 9 ALA 7 ALA 10 -0.47752 10 ALA 8 ALA 10 -1.26053 11 ALA 14 ALA 18 -0.30294 12 ALA 15 ALA 17 -0.62189 13 ALA 15 ALA 18 -0.35853 14 ALA 17 ALA 19 -1.38884 15 ALA 17 ALA 20 -0.67189 16 ALA 18 ALA 20 -1.27643 17 ALA 19 ALA 21 -0.91404 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.8684669914485 VDW energy between peptide-group centers: -22.8078195547528 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.69294 2 ALA 3 ALA 5 -1.27493 3 ALA 3 ALA 6 -0.85407 4 ALA 4 ALA 6 -1.37988 5 ALA 4 ALA 7 -0.81958 6 ALA 5 ALA 7 -1.39670 7 ALA 6 ALA 8 -0.62858 8 ALA 7 ALA 9 -0.86745 9 ALA 7 ALA 10 -0.30530 10 ALA 8 ALA 10 -1.11415 11 ALA 15 ALA 18 -0.43991 12 ALA 16 ALA 18 -0.58405 13 ALA 17 ALA 19 -1.12063 14 ALA 17 ALA 20 -0.39670 15 ALA 18 ALA 20 -0.88737 16 ALA 18 ALA 21 -0.35748 17 ALA 19 ALA 21 -1.17512 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.69294 2 ALA 3 ALA 5 -1.27493 3 ALA 3 ALA 6 -0.85407 4 ALA 4 ALA 6 -1.37988 5 ALA 4 ALA 7 -0.81958 6 ALA 5 ALA 7 -1.39670 7 ALA 6 ALA 8 -0.62858 8 ALA 7 ALA 9 -0.86745 9 ALA 7 ALA 10 -0.30530 10 ALA 8 ALA 10 -1.11415 11 ALA 15 ALA 18 -0.43991 12 ALA 16 ALA 18 -0.58405 13 ALA 17 ALA 19 -1.12063 14 ALA 17 ALA 20 -0.39670 15 ALA 18 ALA 20 -0.88737 16 ALA 18 ALA 21 -0.35748 17 ALA 19 ALA 21 -1.17512 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 7 ALA 11 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.8035746138595 VDW energy between peptide-group centers: -22.1850322654506 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.70963 2 ALA 3 ALA 5 -1.12212 3 ALA 3 ALA 6 -0.44783 4 ALA 4 ALA 6 -1.27844 5 ALA 4 ALA 7 -0.65106 6 ALA 5 ALA 7 -1.30396 7 ALA 6 ALA 8 -0.69066 8 ALA 7 ALA 9 -0.86537 9 ALA 8 ALA 10 -0.85634 10 ALA 14 ALA 18 -0.34422 11 ALA 15 ALA 17 -0.51266 12 ALA 15 ALA 18 -0.32428 13 ALA 17 ALA 19 -1.61259 14 ALA 17 ALA 20 -0.49590 15 ALA 18 ALA 20 -0.95579 16 ALA 19 ALA 21 -0.88842 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.70963 2 ALA 3 ALA 5 -1.12212 3 ALA 3 ALA 6 -0.44783 4 ALA 4 ALA 6 -1.27844 5 ALA 4 ALA 7 -0.65106 6 ALA 5 ALA 7 -1.30396 7 ALA 6 ALA 8 -0.69066 8 ALA 7 ALA 9 -0.86537 9 ALA 8 ALA 10 -0.85634 10 ALA 14 ALA 18 -0.34422 11 ALA 15 ALA 17 -0.51266 12 ALA 17 ALA 19 -1.61259 13 ALA 17 ALA 20 -0.49590 14 ALA 18 ALA 20 -0.95579 15 ALA 19 ALA 21 -0.88842 Helix 1 2 8 UNRES seq: helix 3 9 Velocities reset to random values, time 7332.37 Momenta zeroed out, time 7332.37 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 7 ALA 11 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.4003736003545 VDW energy between peptide-group centers: -23.4024587258600 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.99480 2 ALA 4 ALA 6 -0.86239 3 ALA 4 ALA 7 -0.32096 4 ALA 5 ALA 7 -1.14781 5 ALA 5 ALA 8 -0.56700 6 ALA 6 ALA 8 -1.23665 7 ALA 6 ALA 9 -0.40891 8 ALA 7 ALA 9 -1.06792 9 ALA 8 ALA 10 -0.88722 10 ALA 14 ALA 18 -0.43721 11 ALA 15 ALA 17 -0.69126 12 ALA 15 ALA 18 -0.33369 13 ALA 17 ALA 19 -1.22309 14 ALA 17 ALA 20 -0.31563 15 ALA 18 ALA 20 -0.78756 16 ALA 19 ALA 21 -0.54349 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.99480 2 ALA 4 ALA 6 -0.86239 3 ALA 4 ALA 7 -0.32096 4 ALA 5 ALA 7 -1.14781 5 ALA 5 ALA 8 -0.56700 6 ALA 6 ALA 8 -1.23665 7 ALA 6 ALA 9 -0.40891 8 ALA 7 ALA 9 -1.06792 9 ALA 8 ALA 10 -0.88722 10 ALA 14 ALA 18 -0.43721 11 ALA 15 ALA 17 -0.69126 12 ALA 17 ALA 19 -1.22309 13 ALA 17 ALA 20 -0.31563 14 ALA 18 ALA 20 -0.78756 15 ALA 19 ALA 21 -0.54349 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 7 ALA 11 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 14 ALA 19 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.7372470994815 VDW energy between peptide-group centers: -22.7207170824868 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.16951 2 ALA 4 ALA 6 -0.76694 3 ALA 5 ALA 7 -1.07851 4 ALA 5 ALA 8 -0.52062 5 ALA 6 ALA 8 -1.11113 6 ALA 6 ALA 9 -0.44729 7 ALA 7 ALA 9 -1.07735 8 ALA 14 ALA 18 -0.49970 9 ALA 15 ALA 17 -0.50651 10 ALA 15 ALA 18 -0.40966 11 ALA 16 ALA 18 -0.50802 12 ALA 17 ALA 19 -1.61890 13 ALA 17 ALA 20 -0.32495 14 ALA 18 ALA 20 -0.67389 15 ALA 19 ALA 21 -1.08185 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.16951 2 ALA 4 ALA 6 -0.76694 3 ALA 5 ALA 7 -1.07851 4 ALA 5 ALA 8 -0.52062 5 ALA 6 ALA 8 -1.11113 6 ALA 6 ALA 9 -0.44729 7 ALA 7 ALA 9 -1.07735 8 ALA 14 ALA 18 -0.49970 9 ALA 15 ALA 17 -0.50651 10 ALA 16 ALA 18 -0.50802 11 ALA 17 ALA 19 -1.61890 12 ALA 17 ALA 20 -0.32495 13 ALA 18 ALA 20 -0.67389 14 ALA 19 ALA 21 -1.08185 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 6 ALA 8 9 ALA 6 ALA 9 10 ALA 7 ALA 9 11 ALA 7 ALA 10 12 ALA 7 ALA 11 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 14 ALA 18 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 15 ALA 19 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.4124399436984 VDW energy between peptide-group centers: -22.2221342562138 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.99738 2 ALA 4 ALA 6 -0.98731 3 ALA 5 ALA 7 -1.03282 4 ALA 5 ALA 8 -0.39336 5 ALA 6 ALA 8 -1.08361 6 ALA 6 ALA 9 -0.35487 7 ALA 7 ALA 9 -0.90961 8 ALA 8 ALA 10 -0.89606 9 ALA 15 ALA 18 -0.54655 10 ALA 16 ALA 18 -0.73006 11 ALA 17 ALA 19 -1.45791 12 ALA 17 ALA 20 -0.31656 13 ALA 18 ALA 20 -0.75076 14 ALA 19 ALA 21 -0.91830 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.99738 2 ALA 4 ALA 6 -0.98731 3 ALA 5 ALA 7 -1.03282 4 ALA 5 ALA 8 -0.39336 5 ALA 6 ALA 8 -1.08361 6 ALA 6 ALA 9 -0.35487 7 ALA 7 ALA 9 -0.90961 8 ALA 8 ALA 10 -0.89606 9 ALA 15 ALA 18 -0.54655 10 ALA 16 ALA 18 -0.73006 11 ALA 17 ALA 19 -1.45791 12 ALA 17 ALA 20 -0.31656 13 ALA 18 ALA 20 -0.75076 14 ALA 19 ALA 21 -0.91830 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 7 ALA 11 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.8180758492860 VDW energy between peptide-group centers: -22.9847522286248 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.11229 2 ALA 3 ALA 6 -0.48055 3 ALA 4 ALA 6 -1.14311 4 ALA 4 ALA 7 -0.61299 5 ALA 5 ALA 7 -1.16676 6 ALA 5 ALA 8 -0.40303 7 ALA 6 ALA 8 -0.94738 8 ALA 6 ALA 9 -0.32319 9 ALA 7 ALA 9 -1.14338 10 ALA 8 ALA 10 -0.85706 11 ALA 15 ALA 17 -0.53913 12 ALA 15 ALA 18 -0.33600 13 ALA 17 ALA 19 -0.97038 14 ALA 18 ALA 20 -0.76326 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.11229 2 ALA 3 ALA 6 -0.48055 3 ALA 4 ALA 6 -1.14311 4 ALA 4 ALA 7 -0.61299 5 ALA 5 ALA 7 -1.16676 6 ALA 5 ALA 8 -0.40303 7 ALA 6 ALA 8 -0.94738 8 ALA 6 ALA 9 -0.32319 9 ALA 7 ALA 9 -1.14338 10 ALA 8 ALA 10 -0.85706 11 ALA 15 ALA 17 -0.53913 12 ALA 15 ALA 18 -0.33600 13 ALA 17 ALA 19 -0.97038 14 ALA 18 ALA 20 -0.76326 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 D 12 19 ALA 9 ALA 11 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.2674027476974 VDW energy between peptide-group centers: -21.1908189607139 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.53762 2 ALA 3 ALA 5 -1.26551 3 ALA 3 ALA 6 -0.91510 4 ALA 4 ALA 6 -1.70581 5 ALA 4 ALA 7 -0.69204 6 ALA 5 ALA 7 -0.98218 7 ALA 5 ALA 8 -0.50833 8 ALA 6 ALA 8 -1.45887 9 ALA 6 ALA 9 -0.52227 10 ALA 7 ALA 9 -1.11706 11 ALA 7 ALA 10 -0.52638 12 ALA 8 ALA 10 -1.37705 13 ALA 15 ALA 17 -0.56142 14 ALA 17 ALA 19 -1.53098 15 ALA 17 ALA 20 -0.66680 16 ALA 18 ALA 20 -0.94278 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.53762 2 ALA 3 ALA 5 -1.26551 3 ALA 3 ALA 6 -0.91510 4 ALA 4 ALA 6 -1.70581 5 ALA 4 ALA 7 -0.69204 6 ALA 5 ALA 7 -0.98218 7 ALA 5 ALA 8 -0.50833 8 ALA 6 ALA 8 -1.45887 9 ALA 6 ALA 9 -0.52227 10 ALA 7 ALA 9 -1.11706 11 ALA 7 ALA 10 -0.52638 12 ALA 8 ALA 10 -1.37705 13 ALA 15 ALA 17 -0.56142 14 ALA 17 ALA 19 -1.53098 15 ALA 17 ALA 20 -0.66680 16 ALA 18 ALA 20 -0.94278 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 6 ALA 10 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 D 12 19 ALA 9 ALA 11 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 14 ALA 19 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 15 ALA 19 28 ALA 16 ALA 18 29 ALA 16 ALA 19 30 ALA 17 ALA 19 31 ALA 17 ALA 20 32 ALA 18 ALA 20 33 ALA 18 ALA 21 34 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.0281759453483 VDW energy between peptide-group centers: -25.4977912052202 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.64768 2 ALA 3 ALA 5 -1.27290 3 ALA 3 ALA 6 -0.49624 4 ALA 4 ALA 6 -1.06682 5 ALA 4 ALA 7 -0.35094 6 ALA 5 ALA 7 -1.01037 7 ALA 5 ALA 8 -0.60237 8 ALA 6 ALA 8 -1.52112 9 ALA 6 ALA 9 -0.72508 10 ALA 7 ALA 9 -1.10777 11 ALA 7 ALA 10 -0.51230 12 ALA 8 ALA 10 -1.06619 13 ALA 14 ALA 18 -0.51442 14 ALA 15 ALA 17 -0.73197 15 ALA 15 ALA 18 -0.46508 16 ALA 17 ALA 19 -1.15416 17 ALA 17 ALA 20 -0.60165 18 ALA 18 ALA 20 -1.20457 19 ALA 19 ALA 21 -0.54590 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.64768 2 ALA 3 ALA 5 -1.27290 3 ALA 3 ALA 6 -0.49624 4 ALA 4 ALA 6 -1.06682 5 ALA 4 ALA 7 -0.35094 6 ALA 5 ALA 7 -1.01037 7 ALA 5 ALA 8 -0.60237 8 ALA 6 ALA 8 -1.52112 9 ALA 6 ALA 9 -0.72508 10 ALA 7 ALA 9 -1.10777 11 ALA 7 ALA 10 -0.51230 12 ALA 8 ALA 10 -1.06619 13 ALA 14 ALA 18 -0.51442 14 ALA 15 ALA 17 -0.73197 15 ALA 17 ALA 19 -1.15416 16 ALA 17 ALA 20 -0.60165 17 ALA 18 ALA 20 -1.20457 18 ALA 19 ALA 21 -0.54590 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 D 12 19 ALA 8 ALA 13 20 ALA 9 ALA 11 21 ALA 9 D 12 22 ALA 10 D 12 23 ALA 14 ALA 16 24 ALA 14 ALA 17 25 ALA 14 ALA 18 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 16 ALA 18 29 ALA 16 ALA 19 30 ALA 17 ALA 19 31 ALA 17 ALA 20 32 ALA 18 ALA 20 33 ALA 18 ALA 21 34 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.4677120674200 VDW energy between peptide-group centers: -23.6753695257325 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.18463 2 ALA 3 ALA 6 -0.62077 3 ALA 4 ALA 6 -1.33180 4 ALA 4 ALA 7 -0.63327 5 ALA 5 ALA 7 -1.27691 6 ALA 5 ALA 8 -0.75491 7 ALA 6 ALA 8 -1.44577 8 ALA 6 ALA 9 -0.61959 9 ALA 7 ALA 9 -1.12763 10 ALA 8 ALA 10 -0.51631 11 ALA 15 ALA 17 -0.88443 12 ALA 15 ALA 18 -0.30637 13 ALA 17 ALA 19 -1.32782 14 ALA 18 ALA 20 -0.64114 15 ALA 19 ALA 21 -1.20765 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.18463 2 ALA 3 ALA 6 -0.62077 3 ALA 4 ALA 6 -1.33180 4 ALA 4 ALA 7 -0.63327 5 ALA 5 ALA 7 -1.27691 6 ALA 5 ALA 8 -0.75491 7 ALA 6 ALA 8 -1.44577 8 ALA 6 ALA 9 -0.61959 9 ALA 7 ALA 9 -1.12763 10 ALA 8 ALA 10 -0.51631 11 ALA 15 ALA 17 -0.88443 12 ALA 15 ALA 18 -0.30637 13 ALA 17 ALA 19 -1.32782 14 ALA 18 ALA 20 -0.64114 15 ALA 19 ALA 21 -1.20765 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 8 D 12 16 ALA 8 ALA 13 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 9 ALA 13 20 ALA 10 D 12 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 17 ALA 21 32 ALA 18 ALA 20 33 ALA 18 ALA 21 34 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.5415166822855 VDW energy between peptide-group centers: -26.3511816923512 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.68638 2 ALA 3 ALA 5 -1.09761 3 ALA 3 ALA 6 -0.50758 4 ALA 4 ALA 6 -1.31495 5 ALA 4 ALA 7 -0.74741 6 ALA 5 ALA 7 -1.50148 7 ALA 5 ALA 8 -0.54451 8 ALA 6 ALA 8 -1.09349 9 ALA 6 ALA 9 -0.38271 10 ALA 7 ALA 9 -1.07764 11 ALA 8 ALA 13 -0.49776 12 ALA 14 ALA 18 -0.31021 13 ALA 15 ALA 17 -0.50424 14 ALA 15 ALA 18 -0.56629 15 ALA 16 ALA 18 -0.71011 16 ALA 17 ALA 19 -1.07299 17 ALA 17 ALA 20 -0.39353 18 ALA 18 ALA 20 -0.81266 19 ALA 18 ALA 21 -0.44125 20 ALA 19 ALA 21 -1.10016 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.68638 2 ALA 3 ALA 5 -1.09761 3 ALA 3 ALA 6 -0.50758 4 ALA 4 ALA 6 -1.31495 5 ALA 4 ALA 7 -0.74741 6 ALA 5 ALA 7 -1.50148 7 ALA 5 ALA 8 -0.54451 8 ALA 6 ALA 8 -1.09349 9 ALA 6 ALA 9 -0.38271 10 ALA 7 ALA 9 -1.07764 11 ALA 8 ALA 13 -0.49776 12 ALA 15 ALA 17 -0.50424 13 ALA 15 ALA 18 -0.56629 14 ALA 16 ALA 18 -0.71011 15 ALA 17 ALA 19 -1.07299 16 ALA 17 ALA 20 -0.39353 17 ALA 18 ALA 20 -0.81266 18 ALA 18 ALA 21 -0.44125 19 ALA 19 ALA 21 -1.10016 Helix 1 2 9 Helix 2 16 22 UNRES seq: helix 3 10 helix 17 23 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 8 D 12 16 ALA 8 ALA 13 17 ALA 8 ALA 14 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 9 ALA 13 21 ALA 10 D 12 22 ALA 11 ALA 13 23 D 12 ALA 14 24 ALA 13 ALA 15 25 ALA 13 ALA 18 26 ALA 14 ALA 16 27 ALA 14 ALA 17 28 ALA 14 ALA 18 29 ALA 14 ALA 19 30 ALA 15 ALA 17 31 ALA 15 ALA 18 32 ALA 15 ALA 19 33 ALA 16 ALA 18 34 ALA 16 ALA 19 35 ALA 17 ALA 19 36 ALA 17 ALA 20 37 ALA 17 ALA 21 38 ALA 18 ALA 20 39 ALA 18 ALA 21 40 ALA 19 ALA 21 Hairpins: ALA 8 ALA 9 ALA 10 ALA 14 ALA 13 D 12 Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.2962880365351 VDW energy between peptide-group centers: -25.0537984198274 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.88492 2 ALA 2 ALA 5 -0.35031 3 ALA 3 ALA 5 -1.46417 4 ALA 3 ALA 6 -0.71145 5 ALA 4 ALA 6 -1.34745 6 ALA 4 ALA 7 -0.48449 7 ALA 5 ALA 7 -0.99993 8 ALA 5 ALA 8 -0.40875 9 ALA 6 ALA 8 -1.34051 10 ALA 7 ALA 9 -0.70526 11 ALA 14 ALA 18 -0.33733 12 ALA 15 ALA 18 -0.41179 13 ALA 16 ALA 18 -0.69450 14 ALA 17 ALA 19 -1.52879 15 ALA 17 ALA 20 -0.79253 16 ALA 18 ALA 20 -1.06179 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.88492 2 ALA 2 ALA 5 -0.35031 3 ALA 3 ALA 5 -1.46417 4 ALA 3 ALA 6 -0.71145 5 ALA 4 ALA 6 -1.34745 6 ALA 4 ALA 7 -0.48449 7 ALA 5 ALA 7 -0.99993 8 ALA 5 ALA 8 -0.40875 9 ALA 6 ALA 8 -1.34051 10 ALA 7 ALA 9 -0.70526 11 ALA 15 ALA 18 -0.41179 12 ALA 16 ALA 18 -0.69450 13 ALA 17 ALA 19 -1.52879 14 ALA 17 ALA 20 -0.79253 15 ALA 18 ALA 20 -1.06179 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 8 ALA 14 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 13 ALA 15 19 ALA 13 ALA 18 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.8959318764699 VDW energy between peptide-group centers: -24.6044693573172 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.55094 2 ALA 3 ALA 5 -1.46492 3 ALA 3 ALA 6 -0.48659 4 ALA 4 ALA 6 -0.90670 5 ALA 4 ALA 7 -0.40089 6 ALA 5 ALA 7 -1.15632 7 ALA 5 ALA 8 -0.66896 8 ALA 6 ALA 8 -1.24057 9 ALA 7 ALA 9 -0.60756 10 ALA 8 ALA 14 -0.32259 11 ALA 14 ALA 16 -0.57086 12 ALA 14 ALA 17 -0.39720 13 ALA 17 ALA 19 -1.57391 14 ALA 17 ALA 20 -0.33084 15 ALA 18 ALA 20 -0.73665 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.55094 2 ALA 3 ALA 5 -1.46492 3 ALA 3 ALA 6 -0.48659 4 ALA 4 ALA 6 -0.90670 5 ALA 4 ALA 7 -0.40089 6 ALA 5 ALA 7 -1.15632 7 ALA 5 ALA 8 -0.66896 8 ALA 6 ALA 8 -1.24057 9 ALA 7 ALA 9 -0.60756 10 ALA 8 ALA 14 -0.32259 11 ALA 14 ALA 16 -0.57086 12 ALA 14 ALA 17 -0.39720 13 ALA 17 ALA 19 -1.57391 14 ALA 17 ALA 20 -0.33084 15 ALA 18 ALA 20 -0.73665 Helix 1 2 9 UNRES seq: helix 3 10 Velocities reset to random values, time 7428.36 Momenta zeroed out, time 7428.36 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 8 ALA 14 14 ALA 8 ALA 15 15 ALA 9 ALA 11 16 ALA 9 ALA 13 17 ALA 9 ALA 14 18 ALA 10 ALA 13 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.5246994460205 VDW energy between peptide-group centers: -22.2783300497248 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.67649 2 ALA 3 ALA 5 -1.10999 3 ALA 3 ALA 6 -0.33856 4 ALA 4 ALA 6 -1.02498 5 ALA 4 ALA 7 -0.39745 6 ALA 5 ALA 7 -1.59436 7 ALA 5 ALA 8 -0.77758 8 ALA 6 ALA 8 -1.63364 9 ALA 7 ALA 9 -0.72515 10 ALA 8 ALA 14 -0.31577 11 ALA 17 ALA 19 -1.06695 12 ALA 19 ALA 21 -0.59143 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.67649 2 ALA 3 ALA 5 -1.10999 3 ALA 3 ALA 6 -0.33856 4 ALA 4 ALA 6 -1.02498 5 ALA 4 ALA 7 -0.39745 6 ALA 5 ALA 7 -1.59436 7 ALA 5 ALA 8 -0.77758 8 ALA 6 ALA 8 -1.63364 9 ALA 7 ALA 9 -0.72515 10 ALA 8 ALA 14 -0.31577 11 ALA 17 ALA 19 -1.06695 12 ALA 19 ALA 21 -0.59143 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 9 ALA 11 14 ALA 11 ALA 13 15 ALA 11 ALA 14 16 D 12 ALA 14 17 ALA 14 ALA 16 18 ALA 14 ALA 18 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 18 ALA 20 26 ALA 18 ALA 21 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.6763401441689 VDW energy between peptide-group centers: -21.6278798933913 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.63087 2 ALA 3 ALA 5 -1.01368 3 ALA 3 ALA 6 -0.35932 4 ALA 4 ALA 6 -1.19740 5 ALA 4 ALA 7 -0.56516 6 ALA 5 ALA 7 -1.55362 7 ALA 5 ALA 8 -0.56554 8 ALA 6 ALA 8 -1.10783 9 ALA 16 ALA 18 -0.77501 10 ALA 17 ALA 19 -1.14176 11 ALA 18 ALA 20 -0.85089 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.63087 2 ALA 3 ALA 5 -1.01368 3 ALA 3 ALA 6 -0.35932 4 ALA 4 ALA 6 -1.19740 5 ALA 4 ALA 7 -0.56516 6 ALA 5 ALA 7 -1.55362 7 ALA 5 ALA 8 -0.56554 8 ALA 6 ALA 8 -1.10783 9 ALA 16 ALA 18 -0.77501 10 ALA 17 ALA 19 -1.14176 11 ALA 18 ALA 20 -0.85089 Helix 1 2 8 UNRES seq: helix 3 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 D 12 ALA 14 17 ALA 14 ALA 16 18 ALA 14 ALA 17 19 ALA 14 ALA 18 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 17 ALA 21 28 ALA 18 ALA 20 29 ALA 18 ALA 21 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.8614429077453 VDW energy between peptide-group centers: -23.2309491448044 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.83750 2 ALA 3 ALA 5 -0.84282 3 ALA 3 ALA 6 -0.38935 4 ALA 4 ALA 6 -1.50601 5 ALA 4 ALA 7 -0.65415 6 ALA 5 ALA 7 -1.24331 7 ALA 5 ALA 8 -0.54965 8 ALA 6 ALA 8 -1.43411 9 ALA 7 ALA 9 -0.71160 10 ALA 14 ALA 18 -0.59740 11 ALA 15 ALA 17 -1.08833 12 ALA 15 ALA 18 -0.36150 13 ALA 17 ALA 19 -1.64163 14 ALA 17 ALA 20 -0.64527 15 ALA 18 ALA 20 -0.91140 16 ALA 18 ALA 21 -0.41491 17 ALA 19 ALA 21 -1.19444 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.83750 2 ALA 3 ALA 5 -0.84282 3 ALA 3 ALA 6 -0.38935 4 ALA 4 ALA 6 -1.50601 5 ALA 4 ALA 7 -0.65415 6 ALA 5 ALA 7 -1.24331 7 ALA 5 ALA 8 -0.54965 8 ALA 6 ALA 8 -1.43411 9 ALA 7 ALA 9 -0.71160 10 ALA 14 ALA 18 -0.59740 11 ALA 15 ALA 17 -1.08833 12 ALA 17 ALA 19 -1.64163 13 ALA 17 ALA 20 -0.64527 14 ALA 18 ALA 20 -0.91140 15 ALA 18 ALA 21 -0.41491 16 ALA 19 ALA 21 -1.19444 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 ALA 13 17 ALA 9 ALA 11 18 ALA 9 ALA 13 19 ALA 10 ALA 13 20 ALA 11 ALA 13 21 ALA 11 ALA 14 22 D 12 ALA 14 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 14 ALA 17 26 ALA 14 ALA 18 27 ALA 15 ALA 17 28 ALA 15 ALA 18 29 ALA 15 ALA 19 30 ALA 16 ALA 18 31 ALA 16 ALA 19 32 ALA 17 ALA 19 33 ALA 17 ALA 20 34 ALA 17 ALA 21 35 ALA 18 ALA 20 36 ALA 18 ALA 21 37 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.0490894920154 VDW energy between peptide-group centers: -25.9869301372760 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.65647 2 ALA 3 ALA 5 -1.42839 3 ALA 3 ALA 6 -0.52504 4 ALA 4 ALA 6 -1.14669 5 ALA 4 ALA 7 -0.59469 6 ALA 5 ALA 7 -1.49180 7 ALA 5 ALA 8 -0.56987 8 ALA 6 ALA 8 -0.96540 9 ALA 6 ALA 9 -0.31765 10 ALA 7 ALA 9 -0.90948 11 ALA 14 ALA 18 -0.47816 12 ALA 15 ALA 17 -0.57075 13 ALA 15 ALA 18 -0.54590 14 ALA 16 ALA 18 -0.61841 15 ALA 17 ALA 19 -1.52859 16 ALA 17 ALA 20 -0.86057 17 ALA 18 ALA 20 -1.24281 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.65647 2 ALA 3 ALA 5 -1.42839 3 ALA 3 ALA 6 -0.52504 4 ALA 4 ALA 6 -1.14669 5 ALA 4 ALA 7 -0.59469 6 ALA 5 ALA 7 -1.49180 7 ALA 5 ALA 8 -0.56987 8 ALA 6 ALA 8 -0.96540 9 ALA 6 ALA 9 -0.31765 10 ALA 7 ALA 9 -0.90948 11 ALA 14 ALA 18 -0.47816 12 ALA 15 ALA 17 -0.57075 13 ALA 15 ALA 18 -0.54590 14 ALA 16 ALA 18 -0.61841 15 ALA 17 ALA 19 -1.52859 16 ALA 17 ALA 20 -0.86057 17 ALA 18 ALA 20 -1.24281 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 ALA 13 20 ALA 8 ALA 14 21 ALA 9 ALA 11 22 ALA 10 ALA 13 23 ALA 11 ALA 13 24 ALA 11 ALA 14 25 D 12 ALA 14 26 ALA 13 ALA 15 27 ALA 14 ALA 16 28 ALA 14 ALA 18 29 ALA 15 ALA 17 30 ALA 15 ALA 18 31 ALA 16 ALA 18 32 ALA 16 ALA 19 33 ALA 17 ALA 19 34 ALA 17 ALA 20 35 ALA 18 ALA 20 36 ALA 18 ALA 21 37 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.4996659033644 VDW energy between peptide-group centers: -22.7613686144999 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.78683 2 ALA 2 ALA 5 -0.45906 3 ALA 3 ALA 5 -1.58918 4 ALA 3 ALA 6 -0.69322 5 ALA 4 ALA 6 -1.06230 6 ALA 4 ALA 7 -0.56593 7 ALA 5 ALA 7 -1.69002 8 ALA 5 ALA 8 -0.83853 9 ALA 6 ALA 8 -1.22848 10 ALA 6 ALA 9 -0.69768 11 ALA 7 ALA 9 -1.32027 12 ALA 8 ALA 10 -0.72389 13 ALA 16 ALA 18 -0.52463 14 ALA 17 ALA 19 -1.30647 15 ALA 17 ALA 20 -0.51166 16 ALA 18 ALA 20 -1.30231 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.78683 2 ALA 2 ALA 5 -0.45906 3 ALA 3 ALA 5 -1.58918 4 ALA 3 ALA 6 -0.69322 5 ALA 4 ALA 6 -1.06230 6 ALA 4 ALA 7 -0.56593 7 ALA 5 ALA 7 -1.69002 8 ALA 5 ALA 8 -0.83853 9 ALA 6 ALA 8 -1.22848 10 ALA 6 ALA 9 -0.69768 11 ALA 7 ALA 9 -1.32027 12 ALA 8 ALA 10 -0.72389 13 ALA 16 ALA 18 -0.52463 14 ALA 17 ALA 19 -1.30647 15 ALA 17 ALA 20 -0.51166 16 ALA 18 ALA 20 -1.30231 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 6 ALA 10 16 ALA 7 ALA 9 17 ALA 7 ALA 10 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 8 ALA 13 21 ALA 9 ALA 11 22 ALA 10 D 12 23 ALA 10 ALA 13 24 ALA 11 ALA 13 25 ALA 11 ALA 14 26 D 12 ALA 14 27 ALA 14 ALA 16 28 ALA 15 ALA 17 29 ALA 16 ALA 18 30 ALA 16 ALA 19 31 ALA 17 ALA 19 32 ALA 17 ALA 20 33 ALA 18 ALA 20 34 ALA 18 ALA 21 35 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.4051639295877 VDW energy between peptide-group centers: -24.1466024845765 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.26816 2 ALA 2 ALA 5 -0.56281 3 ALA 3 ALA 5 -1.16959 4 ALA 3 ALA 6 -0.72593 5 ALA 4 ALA 6 -1.41656 6 ALA 4 ALA 7 -0.85756 7 ALA 5 ALA 7 -1.32277 8 ALA 5 ALA 8 -0.50683 9 ALA 6 ALA 8 -1.10690 10 ALA 6 ALA 9 -0.68560 11 ALA 7 ALA 9 -1.42907 12 ALA 7 ALA 10 -0.30283 13 ALA 8 ALA 10 -0.56945 14 ALA 17 ALA 19 -1.05421 15 ALA 17 ALA 20 -0.42448 16 ALA 18 ALA 20 -0.84321 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.26816 2 ALA 2 ALA 5 -0.56281 3 ALA 3 ALA 5 -1.16959 4 ALA 3 ALA 6 -0.72593 5 ALA 4 ALA 6 -1.41656 6 ALA 4 ALA 7 -0.85756 7 ALA 5 ALA 7 -1.32277 8 ALA 5 ALA 8 -0.50683 9 ALA 6 ALA 8 -1.10690 10 ALA 6 ALA 9 -0.68560 11 ALA 7 ALA 9 -1.42907 12 ALA 7 ALA 10 -0.30283 13 ALA 8 ALA 10 -0.56945 14 ALA 17 ALA 19 -1.05421 15 ALA 17 ALA 20 -0.42448 16 ALA 18 ALA 20 -0.84321 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 10 ALA 13 20 ALA 11 ALA 13 21 ALA 11 ALA 14 22 D 12 ALA 14 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 15 ALA 17 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.1176705260809 VDW energy between peptide-group centers: -22.5440257521607 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.08954 2 ALA 2 ALA 5 -0.47878 3 ALA 3 ALA 5 -1.37364 4 ALA 3 ALA 6 -0.55511 5 ALA 4 ALA 6 -1.13964 6 ALA 4 ALA 7 -0.55799 7 ALA 5 ALA 7 -1.23811 8 ALA 5 ALA 8 -0.43010 9 ALA 6 ALA 8 -1.02975 10 ALA 6 ALA 9 -0.47045 11 ALA 7 ALA 9 -1.49098 12 ALA 7 ALA 10 -0.59986 13 ALA 8 ALA 10 -1.09506 14 ALA 17 ALA 19 -1.06669 15 ALA 17 ALA 20 -0.52392 16 ALA 18 ALA 20 -1.07764 17 ALA 19 ALA 21 -0.53100 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.08954 2 ALA 2 ALA 5 -0.47878 3 ALA 3 ALA 5 -1.37364 4 ALA 3 ALA 6 -0.55511 5 ALA 4 ALA 6 -1.13964 6 ALA 4 ALA 7 -0.55799 7 ALA 5 ALA 7 -1.23811 8 ALA 5 ALA 8 -0.43010 9 ALA 6 ALA 8 -1.02975 10 ALA 6 ALA 9 -0.47045 11 ALA 7 ALA 9 -1.49098 12 ALA 7 ALA 10 -0.59986 13 ALA 8 ALA 10 -1.09506 14 ALA 17 ALA 19 -1.06669 15 ALA 17 ALA 20 -0.52392 16 ALA 18 ALA 20 -1.07764 17 ALA 19 ALA 21 -0.53100 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.5268993784772 VDW energy between peptide-group centers: -22.3771831663985 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.84924 2 ALA 2 ALA 5 -0.31050 3 ALA 3 ALA 5 -1.15829 4 ALA 3 ALA 6 -0.45461 5 ALA 4 ALA 6 -0.99076 6 ALA 4 ALA 7 -0.51334 7 ALA 5 ALA 7 -1.45362 8 ALA 5 ALA 8 -0.79008 9 ALA 6 ALA 8 -1.50128 10 ALA 6 ALA 9 -0.44501 11 ALA 7 ALA 9 -1.02536 12 ALA 7 ALA 10 -0.32742 13 ALA 8 ALA 10 -1.19494 14 ALA 15 ALA 18 -0.34737 15 ALA 16 ALA 18 -1.05231 16 ALA 16 ALA 19 -0.37860 17 ALA 17 ALA 19 -1.30122 18 ALA 17 ALA 20 -0.43812 19 ALA 18 ALA 20 -0.97409 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.84924 2 ALA 2 ALA 5 -0.31050 3 ALA 3 ALA 5 -1.15829 4 ALA 3 ALA 6 -0.45461 5 ALA 4 ALA 6 -0.99076 6 ALA 4 ALA 7 -0.51334 7 ALA 5 ALA 7 -1.45362 8 ALA 5 ALA 8 -0.79008 9 ALA 6 ALA 8 -1.50128 10 ALA 6 ALA 9 -0.44501 11 ALA 7 ALA 9 -1.02536 12 ALA 7 ALA 10 -0.32742 13 ALA 8 ALA 10 -1.19494 14 ALA 15 ALA 18 -0.34737 15 ALA 16 ALA 18 -1.05231 16 ALA 16 ALA 19 -0.37860 17 ALA 17 ALA 19 -1.30122 18 ALA 17 ALA 20 -0.43812 19 ALA 18 ALA 20 -0.97409 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 13 ALA 15 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 15 ALA 19 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 16 ALA 20 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.3852374867522 VDW energy between peptide-group centers: -20.3073242416973 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.57566 2 ALA 3 ALA 5 -1.38723 3 ALA 3 ALA 6 -0.41531 4 ALA 4 ALA 6 -0.87055 5 ALA 4 ALA 7 -0.47064 6 ALA 5 ALA 7 -1.54510 7 ALA 5 ALA 8 -0.63947 8 ALA 6 ALA 8 -1.00972 9 ALA 6 ALA 9 -0.53539 10 ALA 7 ALA 9 -1.43851 11 ALA 8 ALA 10 -0.52163 12 ALA 16 ALA 18 -0.98805 13 ALA 16 ALA 19 -0.51818 14 ALA 17 ALA 19 -1.84256 15 ALA 17 ALA 20 -0.86414 16 ALA 18 ALA 20 -1.13804 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.57566 2 ALA 3 ALA 5 -1.38723 3 ALA 3 ALA 6 -0.41531 4 ALA 4 ALA 6 -0.87055 5 ALA 4 ALA 7 -0.47064 6 ALA 5 ALA 7 -1.54510 7 ALA 5 ALA 8 -0.63947 8 ALA 6 ALA 8 -1.00972 9 ALA 6 ALA 9 -0.53539 10 ALA 7 ALA 9 -1.43851 11 ALA 8 ALA 10 -0.52163 12 ALA 16 ALA 18 -0.98805 13 ALA 16 ALA 19 -0.51818 14 ALA 17 ALA 19 -1.84256 15 ALA 17 ALA 20 -0.86414 16 ALA 18 ALA 20 -1.13804 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 14 ALA 16 19 ALA 14 ALA 19 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 16 ALA 20 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.1833891801967 VDW energy between peptide-group centers: -21.2067440413091 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.74899 2 ALA 3 ALA 5 -1.52020 3 ALA 3 ALA 6 -0.62853 4 ALA 4 ALA 6 -1.30623 5 ALA 4 ALA 7 -0.60061 6 ALA 5 ALA 7 -1.37958 7 ALA 5 ALA 8 -0.75749 8 ALA 6 ALA 8 -1.34478 9 ALA 6 ALA 9 -0.64608 10 ALA 7 ALA 9 -1.20857 11 ALA 16 ALA 18 -0.77495 12 ALA 16 ALA 19 -0.39788 13 ALA 17 ALA 19 -1.46692 14 ALA 17 ALA 20 -0.51981 15 ALA 18 ALA 20 -0.83684 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.74899 2 ALA 3 ALA 5 -1.52020 3 ALA 3 ALA 6 -0.62853 4 ALA 4 ALA 6 -1.30623 5 ALA 4 ALA 7 -0.60061 6 ALA 5 ALA 7 -1.37958 7 ALA 5 ALA 8 -0.75749 8 ALA 6 ALA 8 -1.34478 9 ALA 6 ALA 9 -0.64608 10 ALA 7 ALA 9 -1.20857 11 ALA 16 ALA 18 -0.77495 12 ALA 16 ALA 19 -0.39788 13 ALA 17 ALA 19 -1.46692 14 ALA 17 ALA 20 -0.51981 15 ALA 18 ALA 20 -0.83684 Helix 1 2 9 UNRES seq: helix 3 10 Velocities reset to random values, time 7518.88 Momenta zeroed out, time 7518.88 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 ALA 15 ALA 17 17 ALA 15 ALA 18 18 ALA 15 ALA 19 19 ALA 16 ALA 18 20 ALA 16 ALA 19 21 ALA 17 ALA 19 22 ALA 17 ALA 20 23 ALA 18 ALA 20 24 ALA 18 ALA 21 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.5424752087896 VDW energy between peptide-group centers: -20.3145642737965 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.72252 2 ALA 2 ALA 5 -0.30594 3 ALA 3 ALA 5 -1.38346 4 ALA 3 ALA 6 -0.60256 5 ALA 4 ALA 6 -1.13041 6 ALA 4 ALA 7 -0.39586 7 ALA 5 ALA 7 -1.04165 8 ALA 5 ALA 8 -0.48281 9 ALA 6 ALA 8 -1.34481 10 ALA 6 ALA 9 -0.55125 11 ALA 7 ALA 9 -1.23813 12 ALA 16 ALA 18 -0.99990 13 ALA 16 ALA 19 -0.44398 14 ALA 17 ALA 19 -1.37680 15 ALA 19 ALA 21 -0.91537 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.72252 2 ALA 2 ALA 5 -0.30594 3 ALA 3 ALA 5 -1.38346 4 ALA 3 ALA 6 -0.60256 5 ALA 4 ALA 6 -1.13041 6 ALA 4 ALA 7 -0.39586 7 ALA 5 ALA 7 -1.04165 8 ALA 5 ALA 8 -0.48281 9 ALA 6 ALA 8 -1.34481 10 ALA 6 ALA 9 -0.55125 11 ALA 7 ALA 9 -1.23813 12 ALA 16 ALA 18 -0.99990 13 ALA 16 ALA 19 -0.44398 14 ALA 17 ALA 19 -1.37680 15 ALA 19 ALA 21 -0.91537 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 15 ALA 19 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.6862621039808 VDW energy between peptide-group centers: -21.5811269340269 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.89274 2 ALA 3 ALA 5 -1.20704 3 ALA 3 ALA 6 -0.54857 4 ALA 4 ALA 6 -1.32996 5 ALA 4 ALA 7 -0.58441 6 ALA 5 ALA 7 -1.02916 7 ALA 5 ALA 8 -0.52600 8 ALA 6 ALA 8 -1.22372 9 ALA 6 ALA 9 -0.48840 10 ALA 7 ALA 9 -1.16701 11 ALA 8 ALA 10 -0.55292 12 ALA 16 ALA 18 -0.83493 13 ALA 16 ALA 19 -0.40331 14 ALA 17 ALA 19 -1.33656 15 ALA 17 ALA 20 -0.52407 16 ALA 18 ALA 20 -1.26358 17 ALA 19 ALA 21 -0.67422 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.89274 2 ALA 3 ALA 5 -1.20704 3 ALA 3 ALA 6 -0.54857 4 ALA 4 ALA 6 -1.32996 5 ALA 4 ALA 7 -0.58441 6 ALA 5 ALA 7 -1.02916 7 ALA 5 ALA 8 -0.52600 8 ALA 6 ALA 8 -1.22372 9 ALA 6 ALA 9 -0.48840 10 ALA 7 ALA 9 -1.16701 11 ALA 8 ALA 10 -0.55292 12 ALA 16 ALA 18 -0.83493 13 ALA 16 ALA 19 -0.40331 14 ALA 17 ALA 19 -1.33656 15 ALA 17 ALA 20 -0.52407 16 ALA 18 ALA 20 -1.26358 17 ALA 19 ALA 21 -0.67422 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 13 ALA 15 19 ALA 15 ALA 17 20 ALA 15 ALA 18 21 ALA 15 ALA 19 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.1814551466211 VDW energy between peptide-group centers: -19.8569035291802 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.88733 2 ALA 3 ALA 5 -1.26628 3 ALA 3 ALA 6 -0.39115 4 ALA 4 ALA 6 -1.19194 5 ALA 4 ALA 7 -0.67852 6 ALA 5 ALA 7 -1.72607 7 ALA 5 ALA 8 -0.76898 8 ALA 6 ALA 8 -1.25283 9 ALA 6 ALA 9 -0.47782 10 ALA 7 ALA 9 -1.11519 11 ALA 8 ALA 10 -0.77015 12 ALA 16 ALA 18 -0.78481 13 ALA 17 ALA 19 -1.08966 14 ALA 17 ALA 20 -0.62629 15 ALA 18 ALA 20 -1.38783 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.88733 2 ALA 3 ALA 5 -1.26628 3 ALA 3 ALA 6 -0.39115 4 ALA 4 ALA 6 -1.19194 5 ALA 4 ALA 7 -0.67852 6 ALA 5 ALA 7 -1.72607 7 ALA 5 ALA 8 -0.76898 8 ALA 6 ALA 8 -1.25283 9 ALA 6 ALA 9 -0.47782 10 ALA 7 ALA 9 -1.11519 11 ALA 8 ALA 10 -0.77015 12 ALA 16 ALA 18 -0.78481 13 ALA 17 ALA 19 -1.08966 14 ALA 17 ALA 20 -0.62629 15 ALA 18 ALA 20 -1.38783 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 16 ALA 18 21 ALA 16 ALA 19 22 ALA 17 ALA 19 23 ALA 17 ALA 20 24 ALA 18 ALA 20 25 ALA 18 ALA 21 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.2390213481871 VDW energy between peptide-group centers: -21.7928483905801 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.62925 2 ALA 3 ALA 5 -1.07091 3 ALA 4 ALA 6 -0.84140 4 ALA 4 ALA 7 -0.41204 5 ALA 5 ALA 7 -1.35541 6 ALA 5 ALA 8 -0.36311 7 ALA 6 ALA 8 -0.74778 8 ALA 6 ALA 9 -0.35454 9 ALA 7 ALA 9 -1.37812 10 ALA 7 ALA 10 -0.51408 11 ALA 8 ALA 10 -1.02848 12 ALA 16 ALA 18 -0.51314 13 ALA 17 ALA 19 -1.36819 14 ALA 17 ALA 20 -0.55171 15 ALA 18 ALA 20 -1.10526 16 ALA 19 ALA 21 -0.74885 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.62925 2 ALA 3 ALA 5 -1.07091 3 ALA 4 ALA 6 -0.84140 4 ALA 4 ALA 7 -0.41204 5 ALA 5 ALA 7 -1.35541 6 ALA 5 ALA 8 -0.36311 7 ALA 6 ALA 8 -0.74778 8 ALA 6 ALA 9 -0.35454 9 ALA 7 ALA 9 -1.37812 10 ALA 7 ALA 10 -0.51408 11 ALA 8 ALA 10 -1.02848 12 ALA 16 ALA 18 -0.51314 13 ALA 17 ALA 19 -1.36819 14 ALA 17 ALA 20 -0.55171 15 ALA 18 ALA 20 -1.10526 16 ALA 19 ALA 21 -0.74885 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 13 18 ALA 8 ALA 14 19 ALA 9 ALA 11 20 ALA 11 ALA 13 21 D 12 ALA 14 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.8766094595271 VDW energy between peptide-group centers: -18.3582941674116 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.08111 2 ALA 2 ALA 5 -0.49090 3 ALA 3 ALA 5 -1.49932 4 ALA 3 ALA 6 -0.86707 5 ALA 4 ALA 6 -1.65582 6 ALA 4 ALA 7 -0.76354 7 ALA 5 ALA 7 -1.36671 8 ALA 5 ALA 8 -0.62608 9 ALA 6 ALA 8 -1.42230 10 ALA 6 ALA 9 -0.49664 11 ALA 7 ALA 9 -1.21848 12 ALA 8 ALA 10 -0.79174 13 ALA 16 ALA 18 -1.09328 14 ALA 17 ALA 19 -0.80449 15 ALA 17 ALA 20 -0.40157 16 ALA 18 ALA 20 -1.57644 17 ALA 19 ALA 21 -0.54171 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.08111 2 ALA 2 ALA 5 -0.49090 3 ALA 3 ALA 5 -1.49932 4 ALA 3 ALA 6 -0.86707 5 ALA 4 ALA 6 -1.65582 6 ALA 4 ALA 7 -0.76354 7 ALA 5 ALA 7 -1.36671 8 ALA 5 ALA 8 -0.62608 9 ALA 6 ALA 8 -1.42230 10 ALA 6 ALA 9 -0.49664 11 ALA 7 ALA 9 -1.21848 12 ALA 8 ALA 10 -0.79174 13 ALA 16 ALA 18 -1.09328 14 ALA 17 ALA 19 -0.80449 15 ALA 17 ALA 20 -0.40157 16 ALA 18 ALA 20 -1.57644 17 ALA 19 ALA 21 -0.54171 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 13 17 ALA 8 ALA 14 18 ALA 9 ALA 11 19 ALA 9 ALA 13 20 ALA 10 D 12 21 ALA 11 ALA 13 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: ALA 8 ALA 9 ALA 10 ALA 14 ALA 13 D 12 Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.9668007943993 VDW energy between peptide-group centers: -23.9228626673441 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.56274 2 ALA 3 ALA 5 -1.27255 3 ALA 3 ALA 6 -0.45227 4 ALA 4 ALA 6 -0.84677 5 ALA 4 ALA 7 -0.43622 6 ALA 5 ALA 7 -1.40070 7 ALA 5 ALA 8 -0.73646 8 ALA 6 ALA 8 -1.10636 9 ALA 6 ALA 9 -0.52663 10 ALA 7 ALA 9 -1.10081 11 ALA 7 ALA 10 -0.30137 12 ALA 8 ALA 10 -0.96385 13 ALA 8 ALA 14 -0.38326 14 ALA 17 ALA 19 -0.95840 15 ALA 18 ALA 20 -1.02741 16 ALA 19 ALA 21 -0.99737 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.56274 2 ALA 3 ALA 5 -1.27255 3 ALA 3 ALA 6 -0.45227 4 ALA 4 ALA 6 -0.84677 5 ALA 4 ALA 7 -0.43622 6 ALA 5 ALA 7 -1.40070 7 ALA 5 ALA 8 -0.73646 8 ALA 6 ALA 8 -1.10636 9 ALA 6 ALA 9 -0.52663 10 ALA 7 ALA 9 -1.10081 11 ALA 7 ALA 10 -0.30137 12 ALA 8 ALA 10 -0.96385 13 ALA 8 ALA 14 -0.38326 14 ALA 17 ALA 19 -0.95840 15 ALA 18 ALA 20 -1.02741 16 ALA 19 ALA 21 -0.99737 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 ALA 13 19 ALA 8 ALA 14 20 ALA 9 ALA 11 21 ALA 10 D 12 22 ALA 11 ALA 13 23 ALA 14 ALA 16 24 ALA 15 ALA 17 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.6347227958118 VDW energy between peptide-group centers: -22.8326764947344 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.84311 2 ALA 2 ALA 5 -0.34725 3 ALA 3 ALA 5 -1.45202 4 ALA 3 ALA 6 -0.69130 5 ALA 4 ALA 6 -1.43174 6 ALA 4 ALA 7 -0.61466 7 ALA 5 ALA 7 -1.32839 8 ALA 5 ALA 8 -0.65983 9 ALA 6 ALA 8 -1.21078 10 ALA 6 ALA 9 -0.61562 11 ALA 7 ALA 9 -1.14127 12 ALA 7 ALA 10 -0.34622 13 ALA 8 ALA 10 -1.04036 14 ALA 17 ALA 19 -1.21003 15 ALA 18 ALA 20 -0.73845 16 ALA 19 ALA 21 -0.89562 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.84311 2 ALA 2 ALA 5 -0.34725 3 ALA 3 ALA 5 -1.45202 4 ALA 3 ALA 6 -0.69130 5 ALA 4 ALA 6 -1.43174 6 ALA 4 ALA 7 -0.61466 7 ALA 5 ALA 7 -1.32839 8 ALA 5 ALA 8 -0.65983 9 ALA 6 ALA 8 -1.21078 10 ALA 6 ALA 9 -0.61562 11 ALA 7 ALA 9 -1.14127 12 ALA 7 ALA 10 -0.34622 13 ALA 8 ALA 10 -1.04036 14 ALA 17 ALA 19 -1.21003 15 ALA 18 ALA 20 -0.73845 16 ALA 19 ALA 21 -0.89562 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 8 ALA 13 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 18 23 ALA 14 ALA 19 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 16 ALA 20 30 ALA 17 ALA 19 31 ALA 17 ALA 20 32 ALA 18 ALA 20 33 ALA 18 ALA 21 34 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.2752349868069 VDW energy between peptide-group centers: -26.0875889228281 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.91238 2 ALA 2 ALA 5 -0.42453 3 ALA 3 ALA 5 -1.29533 4 ALA 3 ALA 6 -0.49165 5 ALA 4 ALA 6 -1.03093 6 ALA 4 ALA 7 -0.50875 7 ALA 5 ALA 7 -1.33385 8 ALA 6 ALA 8 -0.71588 9 ALA 7 ALA 9 -1.22695 10 ALA 16 ALA 18 -0.86176 11 ALA 16 ALA 19 -0.35815 12 ALA 17 ALA 19 -0.83661 13 ALA 17 ALA 20 -0.37523 14 ALA 18 ALA 20 -0.79141 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.91238 2 ALA 2 ALA 5 -0.42453 3 ALA 3 ALA 5 -1.29533 4 ALA 3 ALA 6 -0.49165 5 ALA 4 ALA 6 -1.03093 6 ALA 4 ALA 7 -0.50875 7 ALA 5 ALA 7 -1.33385 8 ALA 6 ALA 8 -0.71588 9 ALA 7 ALA 9 -1.22695 10 ALA 16 ALA 18 -0.86176 11 ALA 16 ALA 19 -0.35815 12 ALA 17 ALA 19 -0.83661 13 ALA 17 ALA 20 -0.37523 14 ALA 18 ALA 20 -0.79141 Helix 1 1 8 UNRES seq: helix 2 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 8 ALA 13 16 ALA 8 ALA 14 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 15 ALA 19 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.8824804801605 VDW energy between peptide-group centers: -25.3448246391445 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.96743 2 ALA 2 ALA 5 -0.46470 3 ALA 3 ALA 5 -1.53832 4 ALA 3 ALA 6 -0.51897 5 ALA 4 ALA 6 -1.02105 6 ALA 4 ALA 7 -0.43128 7 ALA 5 ALA 7 -1.19011 8 ALA 6 ALA 8 -0.71271 9 ALA 7 ALA 9 -0.97640 10 ALA 8 ALA 10 -0.63942 11 ALA 15 ALA 17 -0.94492 12 ALA 15 ALA 18 -0.47097 13 ALA 17 ALA 19 -1.45174 14 ALA 17 ALA 20 -0.62530 15 ALA 18 ALA 20 -0.93483 16 ALA 19 ALA 21 -0.73884 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.96743 2 ALA 2 ALA 5 -0.46470 3 ALA 3 ALA 5 -1.53832 4 ALA 3 ALA 6 -0.51897 5 ALA 4 ALA 6 -1.02105 6 ALA 4 ALA 7 -0.43128 7 ALA 5 ALA 7 -1.19011 8 ALA 6 ALA 8 -0.71271 9 ALA 7 ALA 9 -0.97640 10 ALA 8 ALA 10 -0.63942 11 ALA 15 ALA 17 -0.94492 12 ALA 15 ALA 18 -0.47097 13 ALA 17 ALA 19 -1.45174 14 ALA 17 ALA 20 -0.62530 15 ALA 18 ALA 20 -0.93483 16 ALA 19 ALA 21 -0.73884 Helix 1 1 8 UNRES seq: helix 2 9 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.0162428596269 VDW energy between peptide-group centers: -20.9852730658980 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.79106 2 ALA 3 ALA 5 -1.33582 3 ALA 3 ALA 6 -0.65818 4 ALA 4 ALA 6 -1.28149 5 ALA 4 ALA 7 -0.53624 6 ALA 5 ALA 7 -1.18096 7 ALA 5 ALA 8 -0.60247 8 ALA 6 ALA 8 -1.38544 9 ALA 7 ALA 9 -0.59840 10 ALA 8 ALA 10 -1.13668 11 ALA 17 ALA 19 -1.49176 12 ALA 17 ALA 20 -1.08720 13 ALA 18 ALA 20 -1.72128 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.79106 2 ALA 3 ALA 5 -1.33582 3 ALA 3 ALA 6 -0.65818 4 ALA 4 ALA 6 -1.28149 5 ALA 4 ALA 7 -0.53624 6 ALA 5 ALA 7 -1.18096 7 ALA 5 ALA 8 -0.60247 8 ALA 6 ALA 8 -1.38544 9 ALA 7 ALA 9 -0.59840 10 ALA 8 ALA 10 -1.13668 11 ALA 17 ALA 19 -1.49176 12 ALA 17 ALA 20 -1.08720 13 ALA 18 ALA 20 -1.72128 Helix 1 2 8 UNRES seq: helix 3 9 Velocities reset to random values, time 7611.87 Momenta zeroed out, time 7611.87 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 14 17 ALA 8 ALA 15 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.9483693143808 VDW energy between peptide-group centers: -24.7705322831302 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.55162 2 ALA 3 ALA 5 -1.14202 3 ALA 3 ALA 6 -0.31021 4 ALA 4 ALA 6 -0.93344 5 ALA 4 ALA 7 -0.43409 6 ALA 5 ALA 7 -1.22753 7 ALA 5 ALA 8 -0.67474 8 ALA 6 ALA 8 -1.00904 9 ALA 7 ALA 9 -0.66567 10 ALA 8 ALA 10 -0.91349 11 ALA 17 ALA 19 -1.06925 12 ALA 18 ALA 20 -0.96202 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.55162 2 ALA 3 ALA 5 -1.14202 3 ALA 3 ALA 6 -0.31021 4 ALA 4 ALA 6 -0.93344 5 ALA 4 ALA 7 -0.43409 6 ALA 5 ALA 7 -1.22753 7 ALA 5 ALA 8 -0.67474 8 ALA 6 ALA 8 -1.00904 9 ALA 7 ALA 9 -0.66567 10 ALA 8 ALA 10 -0.91349 11 ALA 17 ALA 19 -1.06925 12 ALA 18 ALA 20 -0.96202 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 14 15 ALA 8 ALA 15 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.3801397340587 VDW energy between peptide-group centers: -24.3071114893231 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.56535 2 ALA 3 ALA 5 -1.05529 3 ALA 4 ALA 6 -0.63726 4 ALA 5 ALA 7 -1.41590 5 ALA 5 ALA 8 -0.54178 6 ALA 6 ALA 8 -1.14123 7 ALA 6 ALA 9 -0.31161 8 ALA 7 ALA 9 -1.02875 9 ALA 8 ALA 10 -0.95037 10 ALA 14 ALA 18 -0.51526 11 ALA 15 ALA 18 -0.72619 12 ALA 16 ALA 18 -0.98968 13 ALA 17 ALA 19 -1.42379 14 ALA 17 ALA 20 -0.39376 15 ALA 18 ALA 20 -1.15155 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.56535 2 ALA 3 ALA 5 -1.05529 3 ALA 4 ALA 6 -0.63726 4 ALA 5 ALA 7 -1.41590 5 ALA 5 ALA 8 -0.54178 6 ALA 6 ALA 8 -1.14123 7 ALA 6 ALA 9 -0.31161 8 ALA 7 ALA 9 -1.02875 9 ALA 8 ALA 10 -0.95037 10 ALA 15 ALA 18 -0.72619 11 ALA 16 ALA 18 -0.98968 12 ALA 17 ALA 19 -1.42379 13 ALA 17 ALA 20 -0.39376 14 ALA 18 ALA 20 -1.15155 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 14 15 ALA 8 ALA 15 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 13 ALA 18 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 15 ALA 19 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.4100521677806 VDW energy between peptide-group centers: -24.4659226276669 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.36736 2 ALA 2 ALA 5 -0.46090 3 ALA 3 ALA 5 -1.28613 4 ALA 3 ALA 6 -0.50923 5 ALA 4 ALA 6 -1.38112 6 ALA 4 ALA 7 -0.31350 7 ALA 5 ALA 7 -0.84698 8 ALA 5 ALA 8 -0.32080 9 ALA 6 ALA 8 -1.27869 10 ALA 7 ALA 9 -0.64673 11 ALA 8 ALA 10 -0.73870 12 ALA 14 ALA 17 -0.32174 13 ALA 14 ALA 18 -0.72241 14 ALA 15 ALA 17 -1.09241 15 ALA 15 ALA 18 -0.46042 16 ALA 17 ALA 19 -1.82035 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.36736 2 ALA 2 ALA 5 -0.46090 3 ALA 3 ALA 5 -1.28613 4 ALA 3 ALA 6 -0.50923 5 ALA 4 ALA 6 -1.38112 6 ALA 4 ALA 7 -0.31350 7 ALA 5 ALA 7 -0.84698 8 ALA 5 ALA 8 -0.32080 9 ALA 6 ALA 8 -1.27869 10 ALA 7 ALA 9 -0.64673 11 ALA 8 ALA 10 -0.73870 12 ALA 14 ALA 18 -0.72241 13 ALA 15 ALA 17 -1.09241 14 ALA 17 ALA 19 -1.82035 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 13 ALA 15 20 ALA 13 ALA 18 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 14 ALA 19 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 15 ALA 19 28 ALA 16 ALA 18 29 ALA 16 ALA 19 30 ALA 17 ALA 19 31 ALA 17 ALA 20 32 ALA 18 ALA 20 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.1214153464634 VDW energy between peptide-group centers: -27.0277976707987 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.98994 2 ALA 2 ALA 5 -0.47538 3 ALA 3 ALA 5 -1.20243 4 ALA 3 ALA 6 -0.70875 5 ALA 4 ALA 6 -1.19564 6 ALA 4 ALA 7 -0.50126 7 ALA 5 ALA 7 -0.96787 8 ALA 5 ALA 8 -0.60620 9 ALA 6 ALA 8 -1.35443 10 ALA 7 ALA 9 -0.74236 11 ALA 8 ALA 10 -0.72818 12 ALA 14 ALA 18 -0.73047 13 ALA 15 ALA 17 -0.83471 14 ALA 15 ALA 18 -0.54433 15 ALA 16 ALA 18 -0.51497 16 ALA 17 ALA 19 -1.60053 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.98994 2 ALA 2 ALA 5 -0.47538 3 ALA 3 ALA 5 -1.20243 4 ALA 3 ALA 6 -0.70875 5 ALA 4 ALA 6 -1.19564 6 ALA 4 ALA 7 -0.50126 7 ALA 5 ALA 7 -0.96787 8 ALA 5 ALA 8 -0.60620 9 ALA 6 ALA 8 -1.35443 10 ALA 7 ALA 9 -0.74236 11 ALA 8 ALA 10 -0.72818 12 ALA 14 ALA 18 -0.73047 13 ALA 15 ALA 17 -0.83471 14 ALA 17 ALA 19 -1.60053 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -19.0125654207079 VDW energy between peptide-group centers: -21.3333759467798 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.07935 2 ALA 2 ALA 5 -0.33648 3 ALA 3 ALA 5 -1.04276 4 ALA 3 ALA 6 -0.38939 5 ALA 4 ALA 6 -1.14281 6 ALA 4 ALA 7 -0.74343 7 ALA 5 ALA 7 -1.63351 8 ALA 5 ALA 8 -1.10430 9 ALA 6 ALA 8 -1.85548 10 ALA 6 ALA 9 -0.62661 11 ALA 7 ALA 9 -1.16971 12 ALA 8 ALA 10 -0.69879 13 ALA 15 ALA 18 -0.42798 14 ALA 16 ALA 18 -0.75043 15 ALA 16 ALA 19 -0.38963 16 ALA 17 ALA 19 -1.62595 17 ALA 17 ALA 20 -0.39509 18 ALA 18 ALA 20 -0.74859 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.07935 2 ALA 2 ALA 5 -0.33648 3 ALA 3 ALA 5 -1.04276 4 ALA 3 ALA 6 -0.38939 5 ALA 4 ALA 6 -1.14281 6 ALA 4 ALA 7 -0.74343 7 ALA 5 ALA 7 -1.63351 8 ALA 5 ALA 8 -1.10430 9 ALA 6 ALA 8 -1.85548 10 ALA 6 ALA 9 -0.62661 11 ALA 7 ALA 9 -1.16971 12 ALA 8 ALA 10 -0.69879 13 ALA 15 ALA 18 -0.42798 14 ALA 16 ALA 18 -0.75043 15 ALA 16 ALA 19 -0.38963 16 ALA 17 ALA 19 -1.62595 17 ALA 17 ALA 20 -0.39509 18 ALA 18 ALA 20 -0.74859 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 13 15 ALA 9 ALA 11 16 ALA 11 ALA 13 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 17 ALA 21 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.1366774105186 VDW energy between peptide-group centers: -23.6432676890833 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.28472 2 ALA 3 ALA 5 -0.67363 3 ALA 4 ALA 6 -1.10340 4 ALA 4 ALA 7 -0.38628 5 ALA 5 ALA 7 -1.29232 6 ALA 5 ALA 8 -0.32826 7 ALA 6 ALA 8 -1.01931 8 ALA 6 ALA 9 -0.36407 9 ALA 7 ALA 9 -1.12654 10 ALA 8 ALA 10 -0.59039 11 ALA 17 ALA 19 -1.36029 12 ALA 17 ALA 20 -0.46122 13 ALA 17 ALA 21 -0.35691 14 ALA 18 ALA 20 -0.93187 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.28472 2 ALA 3 ALA 5 -0.67363 3 ALA 4 ALA 6 -1.10340 4 ALA 4 ALA 7 -0.38628 5 ALA 5 ALA 7 -1.29232 6 ALA 5 ALA 8 -0.32826 7 ALA 6 ALA 8 -1.01931 8 ALA 6 ALA 9 -0.36407 9 ALA 7 ALA 9 -1.12654 10 ALA 8 ALA 10 -0.59039 11 ALA 17 ALA 19 -1.36029 12 ALA 17 ALA 20 -0.46122 13 ALA 17 ALA 21 -0.35691 14 ALA 18 ALA 20 -0.93187 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 8 D 12 16 ALA 8 ALA 13 17 ALA 8 ALA 14 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 11 ALA 13 21 D 12 ALA 14 22 ALA 13 ALA 15 23 ALA 14 ALA 16 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 17 ALA 21 31 ALA 18 ALA 20 32 ALA 18 ALA 21 33 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.8693944490894 VDW energy between peptide-group centers: -23.2353126098025 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.11453 2 ALA 4 ALA 6 -0.89620 3 ALA 5 ALA 7 -0.76855 4 ALA 6 ALA 8 -1.07569 5 ALA 6 ALA 9 -0.36243 6 ALA 7 ALA 9 -1.09235 7 ALA 8 ALA 10 -0.61472 8 ALA 17 ALA 19 -0.88779 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.11453 2 ALA 4 ALA 6 -0.89620 3 ALA 5 ALA 7 -0.76855 4 ALA 6 ALA 8 -1.07569 5 ALA 6 ALA 9 -0.36243 6 ALA 7 ALA 9 -1.09235 7 ALA 8 ALA 10 -0.61472 8 ALA 17 ALA 19 -0.88779 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 8 D 12 16 ALA 8 ALA 13 17 ALA 8 ALA 14 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 16 ALA 18 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 17 ALA 21 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.8119441039961 VDW energy between peptide-group centers: -22.8289173663950 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.65659 2 ALA 3 ALA 5 -0.82729 3 ALA 3 ALA 6 -0.31119 4 ALA 4 ALA 6 -1.34126 5 ALA 4 ALA 7 -0.44449 6 ALA 5 ALA 7 -1.14577 7 ALA 5 ALA 8 -0.46725 8 ALA 6 ALA 8 -1.24667 9 ALA 6 ALA 9 -0.51894 10 ALA 7 ALA 9 -1.23592 11 ALA 8 ALA 10 -0.76135 12 ALA 15 ALA 17 -0.61668 13 ALA 17 ALA 19 -1.45335 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.65659 2 ALA 3 ALA 5 -0.82729 3 ALA 3 ALA 6 -0.31119 4 ALA 4 ALA 6 -1.34126 5 ALA 4 ALA 7 -0.44449 6 ALA 5 ALA 7 -1.14577 7 ALA 5 ALA 8 -0.46725 8 ALA 6 ALA 8 -1.24667 9 ALA 6 ALA 9 -0.51894 10 ALA 7 ALA 9 -1.23592 11 ALA 8 ALA 10 -0.76135 12 ALA 15 ALA 17 -0.61668 13 ALA 17 ALA 19 -1.45335 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 ALA 13 20 ALA 8 ALA 14 21 ALA 9 ALA 11 22 ALA 11 ALA 13 23 D 12 ALA 14 24 ALA 13 ALA 15 25 ALA 14 ALA 16 26 ALA 14 ALA 17 27 ALA 14 ALA 18 28 ALA 15 ALA 17 29 ALA 15 ALA 18 30 ALA 16 ALA 18 31 ALA 17 ALA 19 32 ALA 17 ALA 20 33 ALA 17 ALA 21 34 ALA 18 ALA 20 35 ALA 18 ALA 21 36 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.4444182068207 VDW energy between peptide-group centers: -25.8290532506972 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.57564 2 ALA 3 ALA 5 -1.13427 3 ALA 3 ALA 6 -0.64380 4 ALA 4 ALA 6 -1.21928 5 ALA 4 ALA 7 -0.58961 6 ALA 5 ALA 7 -1.17764 7 ALA 5 ALA 8 -0.85251 8 ALA 6 ALA 8 -1.59621 9 ALA 6 ALA 9 -0.75837 10 ALA 7 ALA 9 -1.16153 11 ALA 7 ALA 10 -0.34249 12 ALA 8 ALA 10 -0.92308 13 ALA 15 ALA 17 -0.54492 14 ALA 17 ALA 19 -1.11616 15 ALA 18 ALA 20 -0.64432 16 ALA 18 ALA 21 -0.50984 17 ALA 19 ALA 21 -0.51804 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.57564 2 ALA 3 ALA 5 -1.13427 3 ALA 3 ALA 6 -0.64380 4 ALA 4 ALA 6 -1.21928 5 ALA 4 ALA 7 -0.58961 6 ALA 5 ALA 7 -1.17764 7 ALA 5 ALA 8 -0.85251 8 ALA 6 ALA 8 -1.59621 9 ALA 6 ALA 9 -0.75837 10 ALA 7 ALA 9 -1.16153 11 ALA 7 ALA 10 -0.34249 12 ALA 8 ALA 10 -0.92308 13 ALA 15 ALA 17 -0.54492 14 ALA 17 ALA 19 -1.11616 15 ALA 18 ALA 20 -0.64432 16 ALA 18 ALA 21 -0.50984 17 ALA 19 ALA 21 -0.51804 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 13 16 ALA 8 ALA 14 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 16 ALA 19 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.3126751513700 VDW energy between peptide-group centers: -24.8644251477593 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.67170 2 ALA 3 ALA 5 -1.34263 3 ALA 3 ALA 6 -0.64997 4 ALA 4 ALA 6 -1.20656 5 ALA 4 ALA 7 -0.49697 6 ALA 5 ALA 7 -1.37613 7 ALA 5 ALA 8 -0.50427 8 ALA 6 ALA 8 -1.26558 9 ALA 6 ALA 9 -0.56078 10 ALA 7 ALA 9 -1.47234 11 ALA 7 ALA 10 -0.40976 12 ALA 8 ALA 10 -1.07558 13 ALA 8 ALA 13 -0.35916 14 ALA 14 ALA 18 -0.37510 15 ALA 15 ALA 18 -0.44188 16 ALA 16 ALA 18 -0.61012 17 ALA 17 ALA 19 -0.89489 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.67170 2 ALA 3 ALA 5 -1.34263 3 ALA 3 ALA 6 -0.64997 4 ALA 4 ALA 6 -1.20656 5 ALA 4 ALA 7 -0.49697 6 ALA 5 ALA 7 -1.37613 7 ALA 5 ALA 8 -0.50427 8 ALA 6 ALA 8 -1.26558 9 ALA 6 ALA 9 -0.56078 10 ALA 7 ALA 9 -1.47234 11 ALA 7 ALA 10 -0.40976 12 ALA 8 ALA 10 -1.07558 13 ALA 8 ALA 13 -0.35916 14 ALA 15 ALA 18 -0.44188 15 ALA 16 ALA 18 -0.61012 16 ALA 17 ALA 19 -0.89489 Helix 1 2 11 UNRES seq: helix 3 12 Velocities reset to random values, time 7704.07 Momenta zeroed out, time 7704.07 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 13 15 ALA 8 ALA 14 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.7249507005319 VDW energy between peptide-group centers: -26.9009880195653 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.71354 2 ALA 3 ALA 5 -0.89646 3 ALA 3 ALA 6 -0.38551 4 ALA 4 ALA 6 -1.34421 5 ALA 4 ALA 7 -0.39382 6 ALA 5 ALA 7 -0.89143 7 ALA 5 ALA 8 -0.33815 8 ALA 6 ALA 8 -1.19802 9 ALA 6 ALA 9 -0.48508 10 ALA 7 ALA 9 -1.08780 11 ALA 8 ALA 10 -0.69689 12 ALA 8 ALA 13 -0.43271 13 ALA 14 ALA 18 -0.39526 14 ALA 15 ALA 18 -0.47844 15 ALA 16 ALA 18 -0.64713 16 ALA 17 ALA 19 -0.78458 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.71354 2 ALA 3 ALA 5 -0.89646 3 ALA 3 ALA 6 -0.38551 4 ALA 4 ALA 6 -1.34421 5 ALA 4 ALA 7 -0.39382 6 ALA 5 ALA 7 -0.89143 7 ALA 5 ALA 8 -0.33815 8 ALA 6 ALA 8 -1.19802 9 ALA 6 ALA 9 -0.48508 10 ALA 7 ALA 9 -1.08780 11 ALA 8 ALA 10 -0.69689 12 ALA 8 ALA 13 -0.43271 13 ALA 15 ALA 18 -0.47844 14 ALA 16 ALA 18 -0.64713 15 ALA 17 ALA 19 -0.78458 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 13 18 ALA 8 ALA 14 19 ALA 9 ALA 11 20 ALA 11 ALA 13 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 17 ALA 19 29 ALA 18 ALA 20 30 ALA 18 ALA 21 31 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.0279119430336 VDW energy between peptide-group centers: -25.4342681656483 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.79727 2 ALA 2 ALA 5 -0.39989 3 ALA 3 ALA 5 -1.27225 4 ALA 3 ALA 6 -0.70371 5 ALA 4 ALA 6 -1.14381 6 ALA 4 ALA 7 -0.54675 7 ALA 5 ALA 7 -1.32619 8 ALA 5 ALA 8 -0.47406 9 ALA 6 ALA 8 -1.31668 10 ALA 6 ALA 9 -0.65852 11 ALA 7 ALA 9 -1.52210 12 ALA 7 ALA 10 -0.45266 13 ALA 8 ALA 10 -0.95216 14 ALA 15 ALA 18 -0.35440 15 ALA 16 ALA 18 -0.54662 16 ALA 17 ALA 19 -0.53320 17 ALA 18 ALA 21 -0.32963 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.79727 2 ALA 2 ALA 5 -0.39989 3 ALA 3 ALA 5 -1.27225 4 ALA 3 ALA 6 -0.70371 5 ALA 4 ALA 6 -1.14381 6 ALA 4 ALA 7 -0.54675 7 ALA 5 ALA 7 -1.32619 8 ALA 5 ALA 8 -0.47406 9 ALA 6 ALA 8 -1.31668 10 ALA 6 ALA 9 -0.65852 11 ALA 7 ALA 9 -1.52210 12 ALA 7 ALA 10 -0.45266 13 ALA 8 ALA 10 -0.95216 14 ALA 15 ALA 18 -0.35440 15 ALA 16 ALA 18 -0.54662 16 ALA 17 ALA 19 -0.53320 17 ALA 18 ALA 21 -0.32963 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 13 18 ALA 8 ALA 14 19 ALA 9 ALA 13 20 ALA 11 ALA 13 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 15 ALA 17 26 ALA 15 ALA 18 27 ALA 16 ALA 18 28 ALA 17 ALA 19 29 ALA 17 ALA 20 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.2645767435728 VDW energy between peptide-group centers: -25.2014046875180 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.75708 2 ALA 2 ALA 5 -0.38191 3 ALA 3 ALA 5 -1.50817 4 ALA 3 ALA 6 -0.34429 5 ALA 4 ALA 6 -0.75435 6 ALA 4 ALA 7 -0.42577 7 ALA 5 ALA 7 -1.72328 8 ALA 5 ALA 8 -0.91029 9 ALA 6 ALA 8 -1.24898 10 ALA 6 ALA 9 -0.79881 11 ALA 7 ALA 9 -1.60280 12 ALA 7 ALA 10 -0.50472 13 ALA 8 ALA 10 -0.76504 14 ALA 8 ALA 14 -0.30552 15 ALA 14 ALA 18 -0.39165 16 ALA 15 ALA 17 -0.56009 17 ALA 17 ALA 19 -1.10154 18 ALA 18 ALA 21 -0.31810 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.75708 2 ALA 2 ALA 5 -0.38191 3 ALA 3 ALA 5 -1.50817 4 ALA 3 ALA 6 -0.34429 5 ALA 4 ALA 6 -0.75435 6 ALA 4 ALA 7 -0.42577 7 ALA 5 ALA 7 -1.72328 8 ALA 5 ALA 8 -0.91029 9 ALA 6 ALA 8 -1.24898 10 ALA 6 ALA 9 -0.79881 11 ALA 7 ALA 9 -1.60280 12 ALA 7 ALA 10 -0.50472 13 ALA 8 ALA 10 -0.76504 14 ALA 8 ALA 14 -0.30552 15 ALA 14 ALA 18 -0.39165 16 ALA 15 ALA 17 -0.56009 17 ALA 17 ALA 19 -1.10154 18 ALA 18 ALA 21 -0.31810 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 13 18 ALA 8 ALA 14 19 ALA 9 ALA 11 20 ALA 10 D 12 21 ALA 10 ALA 13 22 ALA 11 ALA 13 23 D 12 ALA 14 24 ALA 13 ALA 15 25 ALA 14 ALA 16 26 ALA 14 ALA 18 27 ALA 15 ALA 17 28 ALA 15 ALA 18 29 ALA 16 ALA 18 30 ALA 16 ALA 19 31 ALA 17 ALA 19 32 ALA 17 ALA 20 33 ALA 17 ALA 21 34 ALA 18 ALA 20 35 ALA 18 ALA 21 36 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.9087105474013 VDW energy between peptide-group centers: -25.3182067080297 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.96099 2 ALA 3 ALA 5 -0.97108 3 ALA 4 ALA 6 -1.07300 4 ALA 4 ALA 7 -0.40743 5 ALA 5 ALA 7 -1.33854 6 ALA 5 ALA 8 -0.93041 7 ALA 6 ALA 8 -1.72605 8 ALA 6 ALA 9 -0.56772 9 ALA 7 ALA 9 -0.85497 10 ALA 7 ALA 10 -0.40477 11 ALA 8 ALA 10 -1.08201 12 ALA 14 ALA 18 -0.30132 13 ALA 15 ALA 18 -0.36233 14 ALA 16 ALA 18 -0.71855 15 ALA 17 ALA 19 -0.77582 16 ALA 18 ALA 20 -0.79936 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.96099 2 ALA 3 ALA 5 -0.97108 3 ALA 4 ALA 6 -1.07300 4 ALA 4 ALA 7 -0.40743 5 ALA 5 ALA 7 -1.33854 6 ALA 5 ALA 8 -0.93041 7 ALA 6 ALA 8 -1.72605 8 ALA 6 ALA 9 -0.56772 9 ALA 7 ALA 9 -0.85497 10 ALA 7 ALA 10 -0.40477 11 ALA 8 ALA 10 -1.08201 12 ALA 15 ALA 18 -0.36233 13 ALA 16 ALA 18 -0.71855 14 ALA 17 ALA 19 -0.77582 15 ALA 18 ALA 20 -0.79936 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 ALA 13 17 ALA 9 ALA 11 18 ALA 9 ALA 13 19 ALA 10 D 12 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 D 12 ALA 14 23 ALA 13 ALA 15 24 ALA 14 ALA 16 25 ALA 14 ALA 17 26 ALA 14 ALA 18 27 ALA 15 ALA 17 28 ALA 15 ALA 18 29 ALA 16 ALA 18 30 ALA 16 ALA 19 31 ALA 17 ALA 19 32 ALA 17 ALA 20 33 ALA 17 ALA 21 34 ALA 18 ALA 20 35 ALA 18 ALA 21 36 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.5874391205707 VDW energy between peptide-group centers: -24.4871701367582 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.25948 2 ALA 2 ALA 5 -0.56534 3 ALA 3 ALA 5 -1.08058 4 ALA 3 ALA 6 -0.36332 5 ALA 4 ALA 6 -1.11567 6 ALA 4 ALA 7 -0.70756 7 ALA 5 ALA 7 -1.71051 8 ALA 5 ALA 8 -0.73277 9 ALA 6 ALA 8 -1.17035 10 ALA 6 ALA 9 -0.37707 11 ALA 7 ALA 9 -1.06021 12 ALA 7 ALA 10 -0.35039 13 ALA 8 ALA 10 -0.94831 14 ALA 17 ALA 19 -1.26620 15 ALA 18 ALA 20 -0.77275 16 ALA 18 ALA 21 -0.30555 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.25948 2 ALA 2 ALA 5 -0.56534 3 ALA 3 ALA 5 -1.08058 4 ALA 3 ALA 6 -0.36332 5 ALA 4 ALA 6 -1.11567 6 ALA 4 ALA 7 -0.70756 7 ALA 5 ALA 7 -1.71051 8 ALA 5 ALA 8 -0.73277 9 ALA 6 ALA 8 -1.17035 10 ALA 6 ALA 9 -0.37707 11 ALA 7 ALA 9 -1.06021 12 ALA 7 ALA 10 -0.35039 13 ALA 8 ALA 10 -0.94831 14 ALA 17 ALA 19 -1.26620 15 ALA 18 ALA 20 -0.77275 16 ALA 18 ALA 21 -0.30555 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 10 D 12 21 ALA 13 ALA 18 22 ALA 14 ALA 16 23 ALA 14 ALA 17 24 ALA 14 ALA 18 25 ALA 14 ALA 19 26 ALA 15 ALA 17 27 ALA 15 ALA 18 28 ALA 15 ALA 19 29 ALA 16 ALA 18 30 ALA 16 ALA 19 31 ALA 17 ALA 19 32 ALA 17 ALA 20 33 ALA 17 ALA 21 34 ALA 18 ALA 20 35 ALA 18 ALA 21 36 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.6173155570402 VDW energy between peptide-group centers: -24.8151153678076 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.98548 2 ALA 3 ALA 6 -0.64556 3 ALA 4 ALA 6 -1.47437 4 ALA 4 ALA 7 -0.81503 5 ALA 5 ALA 7 -1.09012 6 ALA 5 ALA 8 -0.55486 7 ALA 6 ALA 8 -1.30551 8 ALA 6 ALA 9 -0.51156 9 ALA 7 ALA 9 -1.11950 10 ALA 8 ALA 10 -0.90735 11 ALA 14 ALA 18 -0.38255 12 ALA 15 ALA 17 -0.53354 13 ALA 17 ALA 19 -1.53150 14 ALA 17 ALA 20 -0.37729 15 ALA 18 ALA 20 -0.58801 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.98548 2 ALA 3 ALA 6 -0.64556 3 ALA 4 ALA 6 -1.47437 4 ALA 4 ALA 7 -0.81503 5 ALA 5 ALA 7 -1.09012 6 ALA 5 ALA 8 -0.55486 7 ALA 6 ALA 8 -1.30551 8 ALA 6 ALA 9 -0.51156 9 ALA 7 ALA 9 -1.11950 10 ALA 8 ALA 10 -0.90735 11 ALA 14 ALA 18 -0.38255 12 ALA 15 ALA 17 -0.53354 13 ALA 17 ALA 19 -1.53150 14 ALA 17 ALA 20 -0.37729 15 ALA 18 ALA 20 -0.58801 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 6 ALA 10 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 14 ALA 19 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 17 ALA 21 30 ALA 18 ALA 20 31 ALA 18 ALA 21 32 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.3623633639264 VDW energy between peptide-group centers: -24.7352862836701 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.23397 2 ALA 3 ALA 6 -0.48709 3 ALA 4 ALA 6 -1.15330 4 ALA 4 ALA 7 -0.45204 5 ALA 5 ALA 7 -1.06360 6 ALA 5 ALA 8 -0.37310 7 ALA 6 ALA 8 -0.96753 8 ALA 6 ALA 9 -0.65757 9 ALA 7 ALA 9 -1.51844 10 ALA 7 ALA 10 -0.50185 11 ALA 8 ALA 10 -0.79716 12 ALA 14 ALA 18 -0.30306 13 ALA 15 ALA 18 -0.38105 14 ALA 16 ALA 18 -0.52984 15 ALA 17 ALA 19 -1.62746 16 ALA 18 ALA 20 -0.53735 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.23397 2 ALA 3 ALA 6 -0.48709 3 ALA 4 ALA 6 -1.15330 4 ALA 4 ALA 7 -0.45204 5 ALA 5 ALA 7 -1.06360 6 ALA 5 ALA 8 -0.37310 7 ALA 6 ALA 8 -0.96753 8 ALA 6 ALA 9 -0.65757 9 ALA 7 ALA 9 -1.51844 10 ALA 7 ALA 10 -0.50185 11 ALA 8 ALA 10 -0.79716 12 ALA 15 ALA 18 -0.38105 13 ALA 16 ALA 18 -0.52984 14 ALA 17 ALA 19 -1.62746 15 ALA 18 ALA 20 -0.53735 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 6 ALA 10 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.1536381238205 VDW energy between peptide-group centers: -21.9324271345158 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.61670 2 ALA 3 ALA 5 -1.36036 3 ALA 3 ALA 6 -0.55311 4 ALA 4 ALA 6 -1.04484 5 ALA 4 ALA 7 -0.35915 6 ALA 5 ALA 7 -1.32879 7 ALA 5 ALA 8 -0.42068 8 ALA 6 ALA 8 -1.05758 9 ALA 6 ALA 9 -0.58889 10 ALA 7 ALA 9 -1.25269 11 ALA 7 ALA 10 -0.40991 12 ALA 8 ALA 10 -0.79663 13 ALA 16 ALA 18 -0.57360 14 ALA 17 ALA 19 -1.39249 15 ALA 18 ALA 20 -0.56204 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.61670 2 ALA 3 ALA 5 -1.36036 3 ALA 3 ALA 6 -0.55311 4 ALA 4 ALA 6 -1.04484 5 ALA 4 ALA 7 -0.35915 6 ALA 5 ALA 7 -1.32879 7 ALA 5 ALA 8 -0.42068 8 ALA 6 ALA 8 -1.05758 9 ALA 6 ALA 9 -0.58889 10 ALA 7 ALA 9 -1.25269 11 ALA 7 ALA 10 -0.40991 12 ALA 8 ALA 10 -0.79663 13 ALA 16 ALA 18 -0.57360 14 ALA 17 ALA 19 -1.39249 15 ALA 18 ALA 20 -0.56204 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.6046622538751 VDW energy between peptide-group centers: -20.7457008011841 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.94806 2 ALA 2 ALA 5 -0.53685 3 ALA 3 ALA 5 -1.42291 4 ALA 3 ALA 6 -0.71582 5 ALA 4 ALA 6 -1.22550 6 ALA 4 ALA 7 -0.64861 7 ALA 5 ALA 7 -1.46219 8 ALA 5 ALA 8 -0.76781 9 ALA 6 ALA 8 -1.42879 10 ALA 6 ALA 9 -0.62164 11 ALA 7 ALA 9 -1.14811 12 ALA 8 ALA 10 -0.64783 13 ALA 17 ALA 19 -0.92720 14 ALA 18 ALA 20 -1.03569 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.94806 2 ALA 2 ALA 5 -0.53685 3 ALA 3 ALA 5 -1.42291 4 ALA 3 ALA 6 -0.71582 5 ALA 4 ALA 6 -1.22550 6 ALA 4 ALA 7 -0.64861 7 ALA 5 ALA 7 -1.46219 8 ALA 5 ALA 8 -0.76781 9 ALA 6 ALA 8 -1.42879 10 ALA 6 ALA 9 -0.62164 11 ALA 7 ALA 9 -1.14811 12 ALA 8 ALA 10 -0.64783 13 ALA 17 ALA 19 -0.92720 14 ALA 18 ALA 20 -1.03569 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.6681605011620 VDW energy between peptide-group centers: -22.8120472321672 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.86706 2 ALA 3 ALA 5 -1.08607 3 ALA 3 ALA 6 -0.43531 4 ALA 4 ALA 6 -1.29991 5 ALA 4 ALA 7 -0.70767 6 ALA 5 ALA 7 -1.25390 7 ALA 5 ALA 8 -0.73059 8 ALA 6 ALA 8 -1.21600 9 ALA 6 ALA 9 -0.62639 10 ALA 7 ALA 9 -1.20627 11 ALA 14 ALA 18 -0.36018 12 ALA 15 ALA 17 -0.74578 13 ALA 17 ALA 19 -0.98752 14 ALA 18 ALA 20 -0.89591 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.86706 2 ALA 3 ALA 5 -1.08607 3 ALA 3 ALA 6 -0.43531 4 ALA 4 ALA 6 -1.29991 5 ALA 4 ALA 7 -0.70767 6 ALA 5 ALA 7 -1.25390 7 ALA 5 ALA 8 -0.73059 8 ALA 6 ALA 8 -1.21600 9 ALA 6 ALA 9 -0.62639 10 ALA 7 ALA 9 -1.20627 11 ALA 14 ALA 18 -0.36018 12 ALA 15 ALA 17 -0.74578 13 ALA 17 ALA 19 -0.98752 14 ALA 18 ALA 20 -0.89591 Helix 1 2 9 UNRES seq: helix 3 10 Velocities reset to random values, time 7796.45 Momenta zeroed out, time 7796.45 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 13 ALA 15 17 ALA 13 ALA 18 18 ALA 14 ALA 16 19 ALA 14 ALA 17 20 ALA 14 ALA 18 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 15 ALA 19 24 ALA 16 ALA 18 25 ALA 16 ALA 19 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.1676545664501 VDW energy between peptide-group centers: -23.2143272688907 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.75238 2 ALA 3 ALA 5 -1.31711 3 ALA 4 ALA 6 -0.81136 4 ALA 4 ALA 7 -0.32913 5 ALA 5 ALA 7 -1.32092 6 ALA 5 ALA 8 -0.51267 7 ALA 6 ALA 8 -1.04070 8 ALA 6 ALA 9 -0.31209 9 ALA 7 ALA 9 -0.98144 10 ALA 8 ALA 10 -0.67289 11 ALA 14 ALA 18 -0.44097 12 ALA 15 ALA 17 -0.71464 13 ALA 15 ALA 18 -0.40088 14 ALA 17 ALA 19 -1.02720 15 ALA 18 ALA 20 -0.69438 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.75238 2 ALA 3 ALA 5 -1.31711 3 ALA 4 ALA 6 -0.81136 4 ALA 4 ALA 7 -0.32913 5 ALA 5 ALA 7 -1.32092 6 ALA 5 ALA 8 -0.51267 7 ALA 6 ALA 8 -1.04070 8 ALA 6 ALA 9 -0.31209 9 ALA 7 ALA 9 -0.98144 10 ALA 8 ALA 10 -0.67289 11 ALA 14 ALA 18 -0.44097 12 ALA 15 ALA 17 -0.71464 13 ALA 17 ALA 19 -1.02720 14 ALA 18 ALA 20 -0.69438 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.1231690909253 VDW energy between peptide-group centers: -22.5950837456700 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.98963 2 ALA 2 ALA 5 -0.45759 3 ALA 3 ALA 5 -1.27413 4 ALA 3 ALA 6 -0.82912 5 ALA 4 ALA 6 -1.41682 6 ALA 4 ALA 7 -0.52160 7 ALA 5 ALA 7 -1.06210 8 ALA 5 ALA 8 -0.55442 9 ALA 6 ALA 8 -1.31959 10 ALA 6 ALA 9 -0.34913 11 ALA 7 ALA 9 -0.77332 12 ALA 8 ALA 10 -0.76455 13 ALA 14 ALA 18 -0.47151 14 ALA 15 ALA 17 -0.73288 15 ALA 15 ALA 18 -0.32437 16 ALA 17 ALA 19 -0.76170 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.98963 2 ALA 2 ALA 5 -0.45759 3 ALA 3 ALA 5 -1.27413 4 ALA 3 ALA 6 -0.82912 5 ALA 4 ALA 6 -1.41682 6 ALA 4 ALA 7 -0.52160 7 ALA 5 ALA 7 -1.06210 8 ALA 5 ALA 8 -0.55442 9 ALA 6 ALA 8 -1.31959 10 ALA 6 ALA 9 -0.34913 11 ALA 7 ALA 9 -0.77332 12 ALA 8 ALA 10 -0.76455 13 ALA 14 ALA 18 -0.47151 14 ALA 15 ALA 17 -0.73288 15 ALA 17 ALA 19 -0.76170 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 16 ALA 18 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.4985308171823 VDW energy between peptide-group centers: -19.6910842974067 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.70636 2 ALA 2 ALA 5 -0.37602 3 ALA 3 ALA 5 -1.36568 4 ALA 3 ALA 6 -0.69191 5 ALA 4 ALA 6 -1.33190 6 ALA 4 ALA 7 -0.73682 7 ALA 5 ALA 7 -1.47171 8 ALA 5 ALA 8 -0.90625 9 ALA 6 ALA 8 -1.35007 10 ALA 6 ALA 9 -0.63813 11 ALA 7 ALA 9 -1.16974 12 ALA 8 ALA 10 -0.53443 13 ALA 14 ALA 18 -0.30227 14 ALA 15 ALA 17 -0.69889 15 ALA 17 ALA 19 -0.98302 16 ALA 18 ALA 20 -1.63352 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.70636 2 ALA 2 ALA 5 -0.37602 3 ALA 3 ALA 5 -1.36568 4 ALA 3 ALA 6 -0.69191 5 ALA 4 ALA 6 -1.33190 6 ALA 4 ALA 7 -0.73682 7 ALA 5 ALA 7 -1.47171 8 ALA 5 ALA 8 -0.90625 9 ALA 6 ALA 8 -1.35007 10 ALA 6 ALA 9 -0.63813 11 ALA 7 ALA 9 -1.16974 12 ALA 8 ALA 10 -0.53443 13 ALA 14 ALA 18 -0.30227 14 ALA 15 ALA 17 -0.69889 15 ALA 17 ALA 19 -0.98302 16 ALA 18 ALA 20 -1.63352 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.4731523263079 VDW energy between peptide-group centers: -22.0069215134794 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.06153 2 ALA 2 ALA 5 -0.50403 3 ALA 3 ALA 5 -1.37255 4 ALA 3 ALA 6 -0.59739 5 ALA 4 ALA 6 -1.30467 6 ALA 4 ALA 7 -0.50874 7 ALA 5 ALA 7 -1.24395 8 ALA 5 ALA 8 -0.62392 9 ALA 6 ALA 8 -1.36757 10 ALA 6 ALA 9 -0.70828 11 ALA 7 ALA 9 -1.30650 12 ALA 7 ALA 10 -0.33654 13 ALA 8 ALA 10 -0.84284 14 ALA 14 ALA 18 -0.36993 15 ALA 15 ALA 17 -0.90032 16 ALA 15 ALA 18 -0.33965 17 ALA 17 ALA 19 -1.15583 18 ALA 18 ALA 20 -0.78796 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.06153 2 ALA 2 ALA 5 -0.50403 3 ALA 3 ALA 5 -1.37255 4 ALA 3 ALA 6 -0.59739 5 ALA 4 ALA 6 -1.30467 6 ALA 4 ALA 7 -0.50874 7 ALA 5 ALA 7 -1.24395 8 ALA 5 ALA 8 -0.62392 9 ALA 6 ALA 8 -1.36757 10 ALA 6 ALA 9 -0.70828 11 ALA 7 ALA 9 -1.30650 12 ALA 7 ALA 10 -0.33654 13 ALA 8 ALA 10 -0.84284 14 ALA 14 ALA 18 -0.36993 15 ALA 15 ALA 17 -0.90032 16 ALA 17 ALA 19 -1.15583 17 ALA 18 ALA 20 -0.78796 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 14 ALA 17 23 ALA 14 ALA 18 24 ALA 15 ALA 17 25 ALA 15 ALA 18 26 ALA 15 ALA 19 27 ALA 16 ALA 18 28 ALA 16 ALA 19 29 ALA 17 ALA 19 30 ALA 17 ALA 20 31 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -18.8482662874409 VDW energy between peptide-group centers: -21.1359050709031 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.95534 2 ALA 2 ALA 5 -0.50196 3 ALA 3 ALA 5 -1.50396 4 ALA 3 ALA 6 -0.66915 5 ALA 4 ALA 6 -1.18345 6 ALA 4 ALA 7 -0.48330 7 ALA 5 ALA 7 -1.22409 8 ALA 5 ALA 8 -0.64685 9 ALA 6 ALA 8 -1.29295 10 ALA 6 ALA 9 -0.65214 11 ALA 7 ALA 9 -1.35032 12 ALA 7 ALA 10 -0.41677 13 ALA 8 ALA 10 -0.98243 14 ALA 14 ALA 18 -0.31211 15 ALA 15 ALA 17 -0.78016 16 ALA 15 ALA 18 -0.45443 17 ALA 17 ALA 19 -1.66463 18 ALA 17 ALA 20 -0.61551 19 ALA 18 ALA 20 -1.15109 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.95534 2 ALA 2 ALA 5 -0.50196 3 ALA 3 ALA 5 -1.50396 4 ALA 3 ALA 6 -0.66915 5 ALA 4 ALA 6 -1.18345 6 ALA 4 ALA 7 -0.48330 7 ALA 5 ALA 7 -1.22409 8 ALA 5 ALA 8 -0.64685 9 ALA 6 ALA 8 -1.29295 10 ALA 6 ALA 9 -0.65214 11 ALA 7 ALA 9 -1.35032 12 ALA 7 ALA 10 -0.41677 13 ALA 8 ALA 10 -0.98243 14 ALA 14 ALA 18 -0.31211 15 ALA 15 ALA 17 -0.78016 16 ALA 15 ALA 18 -0.45443 17 ALA 17 ALA 19 -1.66463 18 ALA 17 ALA 20 -0.61551 19 ALA 18 ALA 20 -1.15109 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 14 ALA 16 20 ALA 14 ALA 18 21 ALA 14 ALA 19 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.3491557415949 VDW energy between peptide-group centers: -23.6607543827859 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.95504 2 ALA 2 ALA 5 -0.36637 3 ALA 3 ALA 5 -1.21078 4 ALA 3 ALA 6 -0.64941 5 ALA 4 ALA 6 -1.26317 6 ALA 4 ALA 7 -0.71785 7 ALA 5 ALA 7 -1.30079 8 ALA 5 ALA 8 -0.59441 9 ALA 6 ALA 8 -1.19614 10 ALA 6 ALA 9 -0.66785 11 ALA 7 ALA 9 -1.38896 12 ALA 7 ALA 10 -0.36107 13 ALA 8 ALA 10 -0.83765 14 ALA 15 ALA 18 -0.32404 15 ALA 16 ALA 18 -0.69106 16 ALA 17 ALA 19 -1.26506 17 ALA 17 ALA 20 -0.43379 18 ALA 18 ALA 20 -0.80452 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.95504 2 ALA 2 ALA 5 -0.36637 3 ALA 3 ALA 5 -1.21078 4 ALA 3 ALA 6 -0.64941 5 ALA 4 ALA 6 -1.26317 6 ALA 4 ALA 7 -0.71785 7 ALA 5 ALA 7 -1.30079 8 ALA 5 ALA 8 -0.59441 9 ALA 6 ALA 8 -1.19614 10 ALA 6 ALA 9 -0.66785 11 ALA 7 ALA 9 -1.38896 12 ALA 7 ALA 10 -0.36107 13 ALA 8 ALA 10 -0.83765 14 ALA 15 ALA 18 -0.32404 15 ALA 16 ALA 18 -0.69106 16 ALA 17 ALA 19 -1.26506 17 ALA 17 ALA 20 -0.43379 18 ALA 18 ALA 20 -0.80452 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 15 ALA 19 25 ALA 16 ALA 18 26 ALA 16 ALA 19 27 ALA 17 ALA 19 28 ALA 17 ALA 20 29 ALA 18 ALA 20 30 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.7315243650274 VDW energy between peptide-group centers: -22.0755929171450 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.77247 2 ALA 3 ALA 5 -1.25768 3 ALA 3 ALA 6 -0.61060 4 ALA 4 ALA 6 -1.25970 5 ALA 4 ALA 7 -0.72292 6 ALA 5 ALA 7 -1.41854 7 ALA 5 ALA 8 -0.64003 8 ALA 6 ALA 8 -1.23615 9 ALA 6 ALA 9 -0.66144 10 ALA 7 ALA 9 -1.30104 11 ALA 7 ALA 10 -0.33315 12 ALA 8 ALA 10 -0.75170 13 ALA 15 ALA 18 -0.33622 14 ALA 16 ALA 18 -0.58799 15 ALA 17 ALA 19 -1.42169 16 ALA 17 ALA 20 -0.32098 17 ALA 18 ALA 20 -0.73204 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.77247 2 ALA 3 ALA 5 -1.25768 3 ALA 3 ALA 6 -0.61060 4 ALA 4 ALA 6 -1.25970 5 ALA 4 ALA 7 -0.72292 6 ALA 5 ALA 7 -1.41854 7 ALA 5 ALA 8 -0.64003 8 ALA 6 ALA 8 -1.23615 9 ALA 6 ALA 9 -0.66144 10 ALA 7 ALA 9 -1.30104 11 ALA 7 ALA 10 -0.33315 12 ALA 8 ALA 10 -0.75170 13 ALA 15 ALA 18 -0.33622 14 ALA 16 ALA 18 -0.58799 15 ALA 17 ALA 19 -1.42169 16 ALA 17 ALA 20 -0.32098 17 ALA 18 ALA 20 -0.73204 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.5509772389613 VDW energy between peptide-group centers: -21.0312766078151 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60677 2 ALA 3 ALA 5 -1.28157 3 ALA 3 ALA 6 -0.47996 4 ALA 4 ALA 6 -1.02798 5 ALA 4 ALA 7 -0.42902 6 ALA 5 ALA 7 -1.30963 7 ALA 5 ALA 8 -0.71628 8 ALA 6 ALA 8 -1.52098 9 ALA 6 ALA 9 -0.56455 10 ALA 7 ALA 9 -1.06264 11 ALA 7 ALA 10 -0.34356 12 ALA 8 ALA 10 -1.01000 13 ALA 15 ALA 17 -0.54466 14 ALA 15 ALA 18 -0.33647 15 ALA 17 ALA 19 -0.73966 16 ALA 18 ALA 20 -0.50859 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60677 2 ALA 3 ALA 5 -1.28157 3 ALA 3 ALA 6 -0.47996 4 ALA 4 ALA 6 -1.02798 5 ALA 4 ALA 7 -0.42902 6 ALA 5 ALA 7 -1.30963 7 ALA 5 ALA 8 -0.71628 8 ALA 6 ALA 8 -1.52098 9 ALA 6 ALA 9 -0.56455 10 ALA 7 ALA 9 -1.06264 11 ALA 7 ALA 10 -0.34356 12 ALA 8 ALA 10 -1.01000 13 ALA 15 ALA 17 -0.54466 14 ALA 15 ALA 18 -0.33647 15 ALA 17 ALA 19 -0.73966 16 ALA 18 ALA 20 -0.50859 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.1203627427168 VDW energy between peptide-group centers: -22.4028579596134 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.73312 2 ALA 3 ALA 5 -1.46453 3 ALA 3 ALA 6 -0.63118 4 ALA 4 ALA 6 -1.20697 5 ALA 4 ALA 7 -0.66169 6 ALA 5 ALA 7 -1.32130 7 ALA 5 ALA 8 -0.65109 8 ALA 6 ALA 8 -1.24916 9 ALA 6 ALA 9 -0.61151 10 ALA 7 ALA 9 -1.32969 11 ALA 8 ALA 10 -0.72805 12 ALA 14 ALA 18 -0.49202 13 ALA 15 ALA 17 -0.66218 14 ALA 15 ALA 18 -0.38187 15 ALA 17 ALA 19 -0.90255 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.73312 2 ALA 3 ALA 5 -1.46453 3 ALA 3 ALA 6 -0.63118 4 ALA 4 ALA 6 -1.20697 5 ALA 4 ALA 7 -0.66169 6 ALA 5 ALA 7 -1.32130 7 ALA 5 ALA 8 -0.65109 8 ALA 6 ALA 8 -1.24916 9 ALA 6 ALA 9 -0.61151 10 ALA 7 ALA 9 -1.32969 11 ALA 8 ALA 10 -0.72805 12 ALA 14 ALA 18 -0.49202 13 ALA 15 ALA 17 -0.66218 14 ALA 17 ALA 19 -0.90255 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 14 ALA 17 22 ALA 14 ALA 18 23 ALA 15 ALA 17 24 ALA 15 ALA 18 25 ALA 16 ALA 18 26 ALA 17 ALA 19 27 ALA 17 ALA 20 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.8131262510832 VDW energy between peptide-group centers: -19.7529630790010 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.55694 2 ALA 3 ALA 5 -1.19997 3 ALA 3 ALA 6 -0.69060 4 ALA 4 ALA 6 -1.44257 5 ALA 4 ALA 7 -0.66421 6 ALA 5 ALA 7 -1.28000 7 ALA 5 ALA 8 -0.64658 8 ALA 6 ALA 8 -1.43345 9 ALA 6 ALA 9 -0.63048 10 ALA 7 ALA 9 -1.18653 11 ALA 8 ALA 10 -0.73150 12 ALA 15 ALA 17 -1.21093 13 ALA 15 ALA 18 -0.36719 14 ALA 17 ALA 19 -1.11870 15 ALA 18 ALA 20 -1.22427 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.55694 2 ALA 3 ALA 5 -1.19997 3 ALA 3 ALA 6 -0.69060 4 ALA 4 ALA 6 -1.44257 5 ALA 4 ALA 7 -0.66421 6 ALA 5 ALA 7 -1.28000 7 ALA 5 ALA 8 -0.64658 8 ALA 6 ALA 8 -1.43345 9 ALA 6 ALA 9 -0.63048 10 ALA 7 ALA 9 -1.18653 11 ALA 8 ALA 10 -0.73150 12 ALA 15 ALA 17 -1.21093 13 ALA 15 ALA 18 -0.36719 14 ALA 17 ALA 19 -1.11870 15 ALA 18 ALA 20 -1.22427 Helix 1 2 10 UNRES seq: helix 3 11 Velocities reset to random values, time 7886.96 Momenta zeroed out, time 7886.96 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.5718340599513 VDW energy between peptide-group centers: -20.7402320582815 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.48359 2 ALA 3 ALA 6 -0.63363 3 ALA 4 ALA 6 -1.16386 4 ALA 4 ALA 7 -0.50077 5 ALA 5 ALA 7 -1.31966 6 ALA 5 ALA 8 -0.61531 7 ALA 6 ALA 8 -1.37496 8 ALA 6 ALA 9 -0.63709 9 ALA 7 ALA 9 -1.29319 10 ALA 7 ALA 10 -0.32551 11 ALA 8 ALA 10 -0.82550 12 ALA 14 ALA 17 -0.38880 13 ALA 15 ALA 17 -0.99481 14 ALA 17 ALA 19 -0.62154 15 ALA 18 ALA 20 -0.80523 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.48359 2 ALA 3 ALA 6 -0.63363 3 ALA 4 ALA 6 -1.16386 4 ALA 4 ALA 7 -0.50077 5 ALA 5 ALA 7 -1.31966 6 ALA 5 ALA 8 -0.61531 7 ALA 6 ALA 8 -1.37496 8 ALA 6 ALA 9 -0.63709 9 ALA 7 ALA 9 -1.29319 10 ALA 7 ALA 10 -0.32551 11 ALA 8 ALA 10 -0.82550 12 ALA 14 ALA 17 -0.38880 13 ALA 15 ALA 17 -0.99481 14 ALA 17 ALA 19 -0.62154 15 ALA 18 ALA 20 -0.80523 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 14 ALA 16 20 ALA 14 ALA 17 21 ALA 14 ALA 18 22 ALA 15 ALA 17 23 ALA 15 ALA 18 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.0939747826406 VDW energy between peptide-group centers: -22.2511192695640 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.13150 2 ALA 3 ALA 6 -0.54910 3 ALA 4 ALA 6 -1.33183 4 ALA 4 ALA 7 -0.60602 5 ALA 5 ALA 7 -1.14286 6 ALA 5 ALA 8 -0.53569 7 ALA 6 ALA 8 -1.14124 8 ALA 6 ALA 9 -0.66049 9 ALA 7 ALA 9 -1.32575 10 ALA 8 ALA 10 -0.63029 11 ALA 15 ALA 17 -0.52125 12 ALA 17 ALA 19 -0.58725 13 ALA 18 ALA 20 -0.73194 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.13150 2 ALA 3 ALA 6 -0.54910 3 ALA 4 ALA 6 -1.33183 4 ALA 4 ALA 7 -0.60602 5 ALA 5 ALA 7 -1.14286 6 ALA 5 ALA 8 -0.53569 7 ALA 6 ALA 8 -1.14124 8 ALA 6 ALA 9 -0.66049 9 ALA 7 ALA 9 -1.32575 10 ALA 8 ALA 10 -0.63029 11 ALA 15 ALA 17 -0.52125 12 ALA 17 ALA 19 -0.58725 13 ALA 18 ALA 20 -0.73194 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 15 ALA 18 22 ALA 16 ALA 18 23 ALA 16 ALA 19 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 17 ALA 21 27 ALA 18 ALA 20 28 ALA 18 ALA 21 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -16.1871099492616 VDW energy between peptide-group centers: -19.9085864478205 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.66824 2 ALA 3 ALA 5 -1.21653 3 ALA 3 ALA 6 -0.72239 4 ALA 4 ALA 6 -1.59011 5 ALA 4 ALA 7 -0.80730 6 ALA 5 ALA 7 -1.34120 7 ALA 5 ALA 8 -0.60290 8 ALA 6 ALA 8 -1.30479 9 ALA 6 ALA 9 -0.55048 10 ALA 7 ALA 9 -1.18551 11 ALA 8 ALA 10 -0.85834 12 ALA 16 ALA 18 -0.70361 13 ALA 17 ALA 19 -0.86421 14 ALA 17 ALA 20 -0.32493 15 ALA 18 ALA 20 -1.17656 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.66824 2 ALA 3 ALA 5 -1.21653 3 ALA 3 ALA 6 -0.72239 4 ALA 4 ALA 6 -1.59011 5 ALA 4 ALA 7 -0.80730 6 ALA 5 ALA 7 -1.34120 7 ALA 5 ALA 8 -0.60290 8 ALA 6 ALA 8 -1.30479 9 ALA 6 ALA 9 -0.55048 10 ALA 7 ALA 9 -1.18551 11 ALA 8 ALA 10 -0.85834 12 ALA 16 ALA 18 -0.70361 13 ALA 17 ALA 19 -0.86421 14 ALA 17 ALA 20 -0.32493 15 ALA 18 ALA 20 -1.17656 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 11 ALA 13 17 D 12 ALA 14 18 ALA 15 ALA 17 19 ALA 15 ALA 18 20 ALA 15 ALA 19 21 ALA 16 ALA 18 22 ALA 16 ALA 19 23 ALA 17 ALA 19 24 ALA 17 ALA 20 25 ALA 17 ALA 21 26 ALA 18 ALA 20 27 ALA 18 ALA 21 28 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.3095965169668 VDW energy between peptide-group centers: -20.3643769861032 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.39888 2 ALA 3 ALA 6 -0.54372 3 ALA 4 ALA 6 -1.02280 4 ALA 4 ALA 7 -0.43683 5 ALA 5 ALA 7 -1.40554 6 ALA 5 ALA 8 -0.60978 7 ALA 6 ALA 8 -1.28665 8 ALA 6 ALA 9 -0.37277 9 ALA 7 ALA 9 -0.96081 10 ALA 8 ALA 10 -0.82353 11 ALA 16 ALA 18 -1.24924 12 ALA 16 ALA 19 -0.35796 13 ALA 17 ALA 19 -1.23810 14 ALA 18 ALA 20 -0.58212 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.39888 2 ALA 3 ALA 6 -0.54372 3 ALA 4 ALA 6 -1.02280 4 ALA 4 ALA 7 -0.43683 5 ALA 5 ALA 7 -1.40554 6 ALA 5 ALA 8 -0.60978 7 ALA 6 ALA 8 -1.28665 8 ALA 6 ALA 9 -0.37277 9 ALA 7 ALA 9 -0.96081 10 ALA 8 ALA 10 -0.82353 11 ALA 16 ALA 18 -1.24924 12 ALA 16 ALA 19 -0.35796 13 ALA 17 ALA 19 -1.23810 14 ALA 18 ALA 20 -0.58212 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 15 ALA 18 23 ALA 16 ALA 18 24 ALA 16 ALA 19 25 ALA 17 ALA 19 26 ALA 17 ALA 20 27 ALA 17 ALA 21 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -17.9120499404571 VDW energy between peptide-group centers: -17.9136378403375 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60748 2 ALA 3 ALA 5 -1.27203 3 ALA 3 ALA 6 -0.65944 4 ALA 4 ALA 6 -1.64695 5 ALA 4 ALA 7 -0.79007 6 ALA 5 ALA 7 -1.53744 7 ALA 5 ALA 8 -0.76416 8 ALA 6 ALA 8 -1.32431 9 ALA 6 ALA 9 -0.63641 10 ALA 7 ALA 9 -1.20718 11 ALA 8 ALA 10 -0.63615 12 ALA 16 ALA 18 -0.50180 13 ALA 17 ALA 19 -1.72408 14 ALA 17 ALA 20 -0.94418 15 ALA 18 ALA 20 -1.17448 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60748 2 ALA 3 ALA 5 -1.27203 3 ALA 3 ALA 6 -0.65944 4 ALA 4 ALA 6 -1.64695 5 ALA 4 ALA 7 -0.79007 6 ALA 5 ALA 7 -1.53744 7 ALA 5 ALA 8 -0.76416 8 ALA 6 ALA 8 -1.32431 9 ALA 6 ALA 9 -0.63641 10 ALA 7 ALA 9 -1.20718 11 ALA 8 ALA 10 -0.63615 12 ALA 16 ALA 18 -0.50180 13 ALA 17 ALA 19 -1.72408 14 ALA 17 ALA 20 -0.94418 15 ALA 18 ALA 20 -1.17448 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 11 ALA 13 18 ALA 14 ALA 16 19 ALA 15 ALA 17 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 17 ALA 20 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3784838989061 VDW energy between peptide-group centers: -19.3358947867385 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.57749 2 ALA 3 ALA 5 -1.19437 3 ALA 3 ALA 6 -0.59597 4 ALA 4 ALA 6 -1.15353 5 ALA 4 ALA 7 -0.55020 6 ALA 5 ALA 7 -1.21687 7 ALA 5 ALA 8 -0.42303 8 ALA 6 ALA 8 -1.08860 9 ALA 6 ALA 9 -0.62796 10 ALA 7 ALA 9 -1.38168 11 ALA 17 ALA 19 -0.76159 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.57749 2 ALA 3 ALA 5 -1.19437 3 ALA 3 ALA 6 -0.59597 4 ALA 4 ALA 6 -1.15353 5 ALA 4 ALA 7 -0.55020 6 ALA 5 ALA 7 -1.21687 7 ALA 5 ALA 8 -0.42303 8 ALA 6 ALA 8 -1.08860 9 ALA 6 ALA 9 -0.62796 10 ALA 7 ALA 9 -1.38168 11 ALA 17 ALA 19 -0.76159 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 11 ALA 13 18 ALA 15 ALA 17 19 ALA 16 ALA 18 20 ALA 16 ALA 19 21 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.9450727286846 VDW energy between peptide-group centers: -15.1118527835871 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.54537 2 ALA 3 ALA 5 -1.75513 3 ALA 3 ALA 6 -0.81820 4 ALA 4 ALA 6 -1.10228 5 ALA 4 ALA 7 -0.42726 6 ALA 5 ALA 7 -1.20401 7 ALA 5 ALA 8 -0.40746 8 ALA 6 ALA 8 -1.21330 9 ALA 6 ALA 9 -0.79997 10 ALA 7 ALA 9 -1.75339 11 ALA 7 ALA 10 -0.39069 12 ALA 8 ALA 10 -0.70125 13 ALA 17 ALA 19 -1.05193 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.54537 2 ALA 3 ALA 5 -1.75513 3 ALA 3 ALA 6 -0.81820 4 ALA 4 ALA 6 -1.10228 5 ALA 4 ALA 7 -0.42726 6 ALA 5 ALA 7 -1.20401 7 ALA 5 ALA 8 -0.40746 8 ALA 6 ALA 8 -1.21330 9 ALA 6 ALA 9 -0.79997 10 ALA 7 ALA 9 -1.75339 11 ALA 7 ALA 10 -0.39069 12 ALA 8 ALA 10 -0.70125 13 ALA 17 ALA 19 -1.05193 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 6 ALA 10 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 16 ALA 18 20 ALA 17 ALA 19 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0830911511497 VDW energy between peptide-group centers: -15.3833897537516 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.61933 2 ALA 3 ALA 5 -1.24662 3 ALA 3 ALA 6 -0.49961 4 ALA 4 ALA 6 -1.14925 5 ALA 4 ALA 7 -0.32505 6 ALA 5 ALA 7 -0.89355 7 ALA 5 ALA 8 -0.37435 8 ALA 6 ALA 8 -1.38414 9 ALA 6 ALA 9 -0.82190 10 ALA 7 ALA 9 -1.69421 11 ALA 7 ALA 10 -0.42245 12 ALA 8 ALA 10 -0.81185 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.61933 2 ALA 3 ALA 5 -1.24662 3 ALA 3 ALA 6 -0.49961 4 ALA 4 ALA 6 -1.14925 5 ALA 4 ALA 7 -0.32505 6 ALA 5 ALA 7 -0.89355 7 ALA 5 ALA 8 -0.37435 8 ALA 6 ALA 8 -1.38414 9 ALA 6 ALA 9 -0.82190 10 ALA 7 ALA 9 -1.69421 11 ALA 7 ALA 10 -0.42245 12 ALA 8 ALA 10 -0.81185 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.7957542923359 VDW energy between peptide-group centers: -14.4416731966114 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.43995 2 ALA 3 ALA 6 -0.64968 3 ALA 4 ALA 6 -1.26807 4 ALA 4 ALA 7 -0.71830 5 ALA 5 ALA 7 -1.63402 6 ALA 5 ALA 8 -0.65853 7 ALA 6 ALA 8 -1.19366 8 ALA 6 ALA 9 -0.65468 9 ALA 7 ALA 9 -1.47826 10 ALA 8 ALA 10 -0.70745 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.43995 2 ALA 3 ALA 6 -0.64968 3 ALA 4 ALA 6 -1.26807 4 ALA 4 ALA 7 -0.71830 5 ALA 5 ALA 7 -1.63402 6 ALA 5 ALA 8 -0.65853 7 ALA 6 ALA 8 -1.19366 8 ALA 6 ALA 9 -0.65468 9 ALA 7 ALA 9 -1.47826 10 ALA 8 ALA 10 -0.70745 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 D 12 ALA 14 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.2099965439477 VDW energy between peptide-group centers: -14.3803788002420 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.17909 2 ALA 3 ALA 6 -0.55873 3 ALA 4 ALA 6 -1.31412 4 ALA 4 ALA 7 -0.77515 5 ALA 5 ALA 7 -1.41730 6 ALA 5 ALA 8 -0.81304 7 ALA 6 ALA 8 -1.46935 8 ALA 6 ALA 9 -0.67336 9 ALA 7 ALA 9 -1.31768 10 ALA 8 ALA 10 -0.53252 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.17909 2 ALA 3 ALA 6 -0.55873 3 ALA 4 ALA 6 -1.31412 4 ALA 4 ALA 7 -0.77515 5 ALA 5 ALA 7 -1.41730 6 ALA 5 ALA 8 -0.81304 7 ALA 6 ALA 8 -1.46935 8 ALA 6 ALA 9 -0.67336 9 ALA 7 ALA 9 -1.31768 10 ALA 8 ALA 10 -0.53252 Helix 1 3 9 UNRES seq: helix 4 10 Velocities reset to random values, time 7978.36 Momenta zeroed out, time 7978.36 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 15 ALA 17 18 ALA 17 ALA 19 19 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.8553195108510 VDW energy between peptide-group centers: -13.3538115589599 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.22686 2 ALA 3 ALA 6 -0.50590 3 ALA 4 ALA 6 -1.36836 4 ALA 4 ALA 7 -0.49222 5 ALA 5 ALA 7 -1.27249 6 ALA 5 ALA 8 -0.48274 7 ALA 6 ALA 8 -1.43606 8 ALA 6 ALA 9 -0.49571 9 ALA 7 ALA 9 -1.29710 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.22686 2 ALA 3 ALA 6 -0.50590 3 ALA 4 ALA 6 -1.36836 4 ALA 4 ALA 7 -0.49222 5 ALA 5 ALA 7 -1.27249 6 ALA 5 ALA 8 -0.48274 7 ALA 6 ALA 8 -1.43606 8 ALA 6 ALA 9 -0.49571 9 ALA 7 ALA 9 -1.29710 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 D 12 ALA 14 16 ALA 13 ALA 15 17 ALA 14 ALA 16 18 ALA 16 ALA 18 19 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.0231901262199 VDW energy between peptide-group centers: -15.1163085646710 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.16612 2 ALA 3 ALA 6 -0.55324 3 ALA 4 ALA 6 -1.20111 4 ALA 4 ALA 7 -0.31248 5 ALA 5 ALA 7 -0.95933 6 ALA 5 ALA 8 -0.51176 7 ALA 6 ALA 8 -1.41401 8 ALA 6 ALA 9 -0.60545 9 ALA 7 ALA 9 -0.97958 10 ALA 8 ALA 10 -0.69333 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.16612 2 ALA 3 ALA 6 -0.55324 3 ALA 4 ALA 6 -1.20111 4 ALA 4 ALA 7 -0.31248 5 ALA 5 ALA 7 -0.95933 6 ALA 5 ALA 8 -0.51176 7 ALA 6 ALA 8 -1.41401 8 ALA 6 ALA 9 -0.60545 9 ALA 7 ALA 9 -0.97958 10 ALA 8 ALA 10 -0.69333 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 17 ALA 19 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.1379994294034 VDW energy between peptide-group centers: -12.9863944186556 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.46347 2 ALA 3 ALA 6 -0.67377 3 ALA 4 ALA 6 -1.36406 4 ALA 4 ALA 7 -0.61877 5 ALA 5 ALA 7 -1.51734 6 ALA 5 ALA 8 -0.73339 7 ALA 6 ALA 8 -1.36749 8 ALA 6 ALA 9 -0.79233 9 ALA 7 ALA 9 -1.36966 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.46347 2 ALA 3 ALA 6 -0.67377 3 ALA 4 ALA 6 -1.36406 4 ALA 4 ALA 7 -0.61877 5 ALA 5 ALA 7 -1.51734 6 ALA 5 ALA 8 -0.73339 7 ALA 6 ALA 8 -1.36749 8 ALA 6 ALA 9 -0.79233 9 ALA 7 ALA 9 -1.36966 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.8148220499787 VDW energy between peptide-group centers: -14.6890435086353 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.16007 2 ALA 3 ALA 6 -0.63504 3 ALA 4 ALA 6 -1.40447 4 ALA 4 ALA 7 -0.71219 5 ALA 5 ALA 7 -1.44125 6 ALA 5 ALA 8 -0.50993 7 ALA 6 ALA 8 -1.06924 8 ALA 6 ALA 9 -0.43623 9 ALA 7 ALA 9 -1.16744 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.16007 2 ALA 3 ALA 6 -0.63504 3 ALA 4 ALA 6 -1.40447 4 ALA 4 ALA 7 -0.71219 5 ALA 5 ALA 7 -1.44125 6 ALA 5 ALA 8 -0.50993 7 ALA 6 ALA 8 -1.06924 8 ALA 6 ALA 9 -0.43623 9 ALA 7 ALA 9 -1.16744 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.1745222258401 VDW energy between peptide-group centers: -16.5808022940473 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.47035 2 ALA 3 ALA 6 -0.59884 3 ALA 4 ALA 6 -1.26239 4 ALA 4 ALA 7 -0.54891 5 ALA 5 ALA 7 -1.18142 6 ALA 5 ALA 8 -0.46101 7 ALA 6 ALA 8 -1.07919 8 ALA 7 ALA 9 -0.83488 9 ALA 8 ALA 10 -0.71905 10 ALA 13 ALA 15 -0.55595 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.47035 2 ALA 3 ALA 6 -0.59884 3 ALA 4 ALA 6 -1.26239 4 ALA 4 ALA 7 -0.54891 5 ALA 5 ALA 7 -1.18142 6 ALA 5 ALA 8 -0.46101 7 ALA 6 ALA 8 -1.07919 8 ALA 7 ALA 9 -0.83488 9 ALA 8 ALA 10 -0.71905 10 ALA 13 ALA 15 -0.55595 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 17 ALA 19 22 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.9065093535449 VDW energy between peptide-group centers: -14.4351441541964 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.49119 2 ALA 3 ALA 6 -0.58904 3 ALA 4 ALA 6 -1.24694 4 ALA 4 ALA 7 -0.74359 5 ALA 5 ALA 7 -1.76699 6 ALA 5 ALA 8 -0.67236 7 ALA 6 ALA 8 -1.11889 8 ALA 6 ALA 9 -0.32463 9 ALA 7 ALA 9 -1.05488 10 ALA 7 ALA 10 -0.43241 11 ALA 8 ALA 10 -1.11282 12 ALA 13 ALA 15 -0.54192 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.49119 2 ALA 3 ALA 6 -0.58904 3 ALA 4 ALA 6 -1.24694 4 ALA 4 ALA 7 -0.74359 5 ALA 5 ALA 7 -1.76699 6 ALA 5 ALA 8 -0.67236 7 ALA 6 ALA 8 -1.11889 8 ALA 6 ALA 9 -0.32463 9 ALA 7 ALA 9 -1.05488 10 ALA 7 ALA 10 -0.43241 11 ALA 8 ALA 10 -1.11282 12 ALA 13 ALA 15 -0.54192 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 3 ALA 7 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 15 ALA 17 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6986794705968 VDW energy between peptide-group centers: -16.7931065238791 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.86407 2 ALA 3 ALA 6 -0.48463 3 ALA 4 ALA 6 -1.58260 4 ALA 4 ALA 7 -0.76160 5 ALA 5 ALA 7 -1.20478 6 ALA 5 ALA 8 -0.56316 7 ALA 6 ALA 8 -1.31842 8 ALA 6 ALA 9 -0.57777 9 ALA 7 ALA 9 -1.10889 10 ALA 7 ALA 10 -0.56733 11 ALA 8 ALA 10 -1.21955 12 ALA 13 ALA 15 -0.64507 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.86407 2 ALA 3 ALA 6 -0.48463 3 ALA 4 ALA 6 -1.58260 4 ALA 4 ALA 7 -0.76160 5 ALA 5 ALA 7 -1.20478 6 ALA 5 ALA 8 -0.56316 7 ALA 6 ALA 8 -1.31842 8 ALA 6 ALA 9 -0.57777 9 ALA 7 ALA 9 -1.10889 10 ALA 7 ALA 10 -0.56733 11 ALA 8 ALA 10 -1.21955 12 ALA 13 ALA 15 -0.64507 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7613265465004 VDW energy between peptide-group centers: -15.7011634669110 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.23075 2 ALA 3 ALA 6 -0.68108 3 ALA 4 ALA 6 -1.47511 4 ALA 4 ALA 7 -0.70474 5 ALA 5 ALA 7 -1.26807 6 ALA 5 ALA 8 -0.40355 7 ALA 6 ALA 8 -0.93581 8 ALA 6 ALA 9 -0.49132 9 ALA 7 ALA 9 -1.39801 10 ALA 7 ALA 10 -0.33045 11 ALA 8 ALA 10 -0.67794 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.23075 2 ALA 3 ALA 6 -0.68108 3 ALA 4 ALA 6 -1.47511 4 ALA 4 ALA 7 -0.70474 5 ALA 5 ALA 7 -1.26807 6 ALA 5 ALA 8 -0.40355 7 ALA 6 ALA 8 -0.93581 8 ALA 6 ALA 9 -0.49132 9 ALA 7 ALA 9 -1.39801 10 ALA 7 ALA 10 -0.33045 11 ALA 8 ALA 10 -0.67794 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 10 D 12 19 ALA 11 ALA 13 20 D 12 ALA 14 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 15 ALA 17 24 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.9329696430642 VDW energy between peptide-group centers: -13.6060441758361 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.49963 2 ALA 3 ALA 6 -0.83754 3 ALA 4 ALA 6 -1.45146 4 ALA 4 ALA 7 -0.46227 5 ALA 5 ALA 7 -1.13049 6 ALA 5 ALA 8 -0.46244 7 ALA 6 ALA 8 -1.44897 8 ALA 6 ALA 9 -0.62732 9 ALA 7 ALA 9 -1.35152 10 ALA 8 ALA 10 -0.66387 11 ALA 14 ALA 16 -1.29985 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.49963 2 ALA 3 ALA 6 -0.83754 3 ALA 4 ALA 6 -1.45146 4 ALA 4 ALA 7 -0.46227 5 ALA 5 ALA 7 -1.13049 6 ALA 5 ALA 8 -0.46244 7 ALA 6 ALA 8 -1.44897 8 ALA 6 ALA 9 -0.62732 9 ALA 7 ALA 9 -1.35152 10 ALA 8 ALA 10 -0.66387 11 ALA 14 ALA 16 -1.29985 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 11 ALA 13 17 D 12 ALA 14 18 ALA 13 ALA 15 19 ALA 13 ALA 16 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 18 ALA 21 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.0522009665536 VDW energy between peptide-group centers: -11.4898036627513 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.08014 2 ALA 3 ALA 6 -0.39592 3 ALA 4 ALA 6 -1.03079 4 ALA 4 ALA 7 -0.41045 5 ALA 5 ALA 7 -1.20528 6 ALA 5 ALA 8 -0.56683 7 ALA 6 ALA 8 -1.43794 8 ALA 6 ALA 9 -0.83419 9 ALA 7 ALA 9 -1.37930 10 ALA 19 ALA 21 -2.07108 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.08014 2 ALA 3 ALA 6 -0.39592 3 ALA 4 ALA 6 -1.03079 4 ALA 4 ALA 7 -0.41045 5 ALA 5 ALA 7 -1.20528 6 ALA 5 ALA 8 -0.56683 7 ALA 6 ALA 8 -1.43794 8 ALA 6 ALA 9 -0.83419 9 ALA 7 ALA 9 -1.37930 10 ALA 19 ALA 21 -2.07108 Helix 1 3 9 UNRES seq: helix 4 10 Velocities reset to random values, time 8073.61 Momenta zeroed out, time 8073.61 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 13 ALA 15 20 ALA 13 ALA 16 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7898966491775 VDW energy between peptide-group centers: -15.9146197125173 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.19031 2 ALA 3 ALA 6 -0.42993 3 ALA 4 ALA 6 -1.09082 4 ALA 4 ALA 7 -0.54699 5 ALA 5 ALA 7 -1.45205 6 ALA 5 ALA 8 -0.81766 7 ALA 6 ALA 8 -1.45674 8 ALA 6 ALA 9 -0.54944 9 ALA 7 ALA 9 -1.11259 10 ALA 13 ALA 15 -0.52108 11 ALA 13 ALA 16 -0.33843 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.19031 2 ALA 3 ALA 6 -0.42993 3 ALA 4 ALA 6 -1.09082 4 ALA 4 ALA 7 -0.54699 5 ALA 5 ALA 7 -1.45205 6 ALA 5 ALA 8 -0.81766 7 ALA 6 ALA 8 -1.45674 8 ALA 6 ALA 9 -0.54944 9 ALA 7 ALA 9 -1.11259 10 ALA 13 ALA 15 -0.52108 11 ALA 13 ALA 16 -0.33843 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 11 ALA 13 21 D 12 ALA 14 22 ALA 13 ALA 15 23 ALA 13 ALA 16 24 ALA 14 ALA 16 25 ALA 15 ALA 17 26 ALA 16 ALA 18 27 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.4323648671682 VDW energy between peptide-group centers: -14.8671908745684 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.94818 2 ALA 3 ALA 6 -0.42862 3 ALA 4 ALA 6 -1.51565 4 ALA 4 ALA 7 -0.81016 5 ALA 5 ALA 7 -1.55153 6 ALA 5 ALA 8 -0.76411 7 ALA 6 ALA 8 -1.37271 8 ALA 6 ALA 9 -0.61334 9 ALA 7 ALA 9 -1.22381 10 ALA 8 ALA 10 -0.64673 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.94818 2 ALA 3 ALA 6 -0.42862 3 ALA 4 ALA 6 -1.51565 4 ALA 4 ALA 7 -0.81016 5 ALA 5 ALA 7 -1.55153 6 ALA 5 ALA 8 -0.76411 7 ALA 6 ALA 8 -1.37271 8 ALA 6 ALA 9 -0.61334 9 ALA 7 ALA 9 -1.22381 10 ALA 8 ALA 10 -0.64673 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 11 ALA 13 18 D 12 ALA 14 19 ALA 13 ALA 15 20 ALA 13 ALA 16 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.6359332387203 VDW energy between peptide-group centers: -15.7859435635856 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.86264 2 ALA 3 ALA 6 -0.33929 3 ALA 4 ALA 6 -1.24928 4 ALA 4 ALA 7 -0.76880 5 ALA 5 ALA 7 -1.54455 6 ALA 5 ALA 8 -0.54425 7 ALA 6 ALA 8 -1.06641 8 ALA 6 ALA 9 -0.46475 9 ALA 7 ALA 9 -1.28131 10 ALA 7 ALA 10 -0.42025 11 ALA 8 ALA 10 -0.88158 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.86264 2 ALA 3 ALA 6 -0.33929 3 ALA 4 ALA 6 -1.24928 4 ALA 4 ALA 7 -0.76880 5 ALA 5 ALA 7 -1.54455 6 ALA 5 ALA 8 -0.54425 7 ALA 6 ALA 8 -1.06641 8 ALA 6 ALA 9 -0.46475 9 ALA 7 ALA 9 -1.28131 10 ALA 7 ALA 10 -0.42025 11 ALA 8 ALA 10 -0.88158 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 D 12 ALA 14 19 ALA 13 ALA 15 20 ALA 14 ALA 16 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8850858154770 VDW energy between peptide-group centers: -15.1597742852559 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.55657 2 ALA 3 ALA 5 -1.22407 3 ALA 3 ALA 6 -0.74904 4 ALA 4 ALA 6 -1.48462 5 ALA 4 ALA 7 -0.73251 6 ALA 5 ALA 7 -1.22533 7 ALA 5 ALA 8 -0.53496 8 ALA 6 ALA 8 -1.30392 9 ALA 6 ALA 9 -0.48710 10 ALA 7 ALA 9 -1.26493 11 ALA 7 ALA 10 -0.43548 12 ALA 8 ALA 10 -1.12174 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.55657 2 ALA 3 ALA 5 -1.22407 3 ALA 3 ALA 6 -0.74904 4 ALA 4 ALA 6 -1.48462 5 ALA 4 ALA 7 -0.73251 6 ALA 5 ALA 7 -1.22533 7 ALA 5 ALA 8 -0.53496 8 ALA 6 ALA 8 -1.30392 9 ALA 6 ALA 9 -0.48710 10 ALA 7 ALA 9 -1.26493 11 ALA 7 ALA 10 -0.43548 12 ALA 8 ALA 10 -1.12174 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3111479407534 VDW energy between peptide-group centers: -15.2731052993253 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.42252 2 ALA 3 ALA 6 -0.57179 3 ALA 4 ALA 6 -0.99536 4 ALA 4 ALA 7 -0.58757 5 ALA 5 ALA 7 -1.62023 6 ALA 5 ALA 8 -0.71109 7 ALA 6 ALA 8 -1.22423 8 ALA 6 ALA 9 -0.61286 9 ALA 7 ALA 9 -1.28850 10 ALA 7 ALA 10 -0.41359 11 ALA 8 ALA 10 -0.79938 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.42252 2 ALA 3 ALA 6 -0.57179 3 ALA 4 ALA 6 -0.99536 4 ALA 4 ALA 7 -0.58757 5 ALA 5 ALA 7 -1.62023 6 ALA 5 ALA 8 -0.71109 7 ALA 6 ALA 8 -1.22423 8 ALA 6 ALA 9 -0.61286 9 ALA 7 ALA 9 -1.28850 10 ALA 7 ALA 10 -0.41359 11 ALA 8 ALA 10 -0.79938 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 10 D 12 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.0088709431143 VDW energy between peptide-group centers: -15.6186763937100 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.70514 2 ALA 3 ALA 5 -1.22318 3 ALA 3 ALA 6 -0.70434 4 ALA 4 ALA 6 -1.55153 5 ALA 4 ALA 7 -0.76589 6 ALA 5 ALA 7 -1.33183 7 ALA 5 ALA 8 -0.67843 8 ALA 6 ALA 8 -1.37026 9 ALA 6 ALA 9 -0.84976 10 ALA 7 ALA 9 -1.44780 11 ALA 7 ALA 10 -0.33691 12 ALA 8 ALA 10 -0.68190 13 ALA 18 ALA 20 -1.54389 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.70514 2 ALA 3 ALA 5 -1.22318 3 ALA 3 ALA 6 -0.70434 4 ALA 4 ALA 6 -1.55153 5 ALA 4 ALA 7 -0.76589 6 ALA 5 ALA 7 -1.33183 7 ALA 5 ALA 8 -0.67843 8 ALA 6 ALA 8 -1.37026 9 ALA 6 ALA 9 -0.84976 10 ALA 7 ALA 9 -1.44780 11 ALA 7 ALA 10 -0.33691 12 ALA 8 ALA 10 -0.68190 13 ALA 18 ALA 20 -1.54389 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 13 ALA 15 20 ALA 13 ALA 16 21 ALA 14 ALA 16 22 ALA 17 ALA 19 23 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3348309098571 VDW energy between peptide-group centers: -16.6873912811980 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60009 2 ALA 3 ALA 5 -1.44358 3 ALA 3 ALA 6 -0.65282 4 ALA 4 ALA 6 -1.17562 5 ALA 4 ALA 7 -0.59254 6 ALA 5 ALA 7 -1.50934 7 ALA 5 ALA 8 -0.53494 8 ALA 6 ALA 8 -0.97803 9 ALA 6 ALA 9 -0.39349 10 ALA 7 ALA 9 -1.11739 11 ALA 8 ALA 10 -0.80235 12 ALA 14 ALA 16 -0.64106 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60009 2 ALA 3 ALA 5 -1.44358 3 ALA 3 ALA 6 -0.65282 4 ALA 4 ALA 6 -1.17562 5 ALA 4 ALA 7 -0.59254 6 ALA 5 ALA 7 -1.50934 7 ALA 5 ALA 8 -0.53494 8 ALA 6 ALA 8 -0.97803 9 ALA 6 ALA 9 -0.39349 10 ALA 7 ALA 9 -1.11739 11 ALA 8 ALA 10 -0.80235 12 ALA 14 ALA 16 -0.64106 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 13 ALA 15 21 ALA 13 ALA 16 22 ALA 14 ALA 16 23 ALA 16 ALA 18 24 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.0697157016387 VDW energy between peptide-group centers: -16.8251869233386 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.75931 2 ALA 2 ALA 5 -0.32759 3 ALA 3 ALA 5 -1.42669 4 ALA 3 ALA 6 -0.63387 5 ALA 4 ALA 6 -1.15332 6 ALA 4 ALA 7 -0.57936 7 ALA 5 ALA 7 -1.34863 8 ALA 5 ALA 8 -0.71162 9 ALA 6 ALA 8 -1.42757 10 ALA 6 ALA 9 -0.52777 11 ALA 7 ALA 9 -1.08676 12 ALA 8 ALA 10 -0.67833 13 ALA 14 ALA 16 -0.59296 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.75931 2 ALA 2 ALA 5 -0.32759 3 ALA 3 ALA 5 -1.42669 4 ALA 3 ALA 6 -0.63387 5 ALA 4 ALA 6 -1.15332 6 ALA 4 ALA 7 -0.57936 7 ALA 5 ALA 7 -1.34863 8 ALA 5 ALA 8 -0.71162 9 ALA 6 ALA 8 -1.42757 10 ALA 6 ALA 9 -0.52777 11 ALA 7 ALA 9 -1.08676 12 ALA 8 ALA 10 -0.67833 13 ALA 14 ALA 16 -0.59296 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 13 ALA 15 21 ALA 13 ALA 16 22 ALA 14 ALA 16 23 ALA 16 ALA 18 24 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.4206929510394 VDW energy between peptide-group centers: -16.6020855594870 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.79479 2 ALA 2 ALA 5 -0.34458 3 ALA 3 ALA 5 -1.32795 4 ALA 3 ALA 6 -0.67230 5 ALA 4 ALA 6 -1.29175 6 ALA 4 ALA 7 -0.61818 7 ALA 5 ALA 7 -1.37227 8 ALA 5 ALA 8 -0.76669 9 ALA 6 ALA 8 -1.38672 10 ALA 6 ALA 9 -0.61515 11 ALA 7 ALA 9 -1.21402 12 ALA 8 ALA 10 -0.71997 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.79479 2 ALA 2 ALA 5 -0.34458 3 ALA 3 ALA 5 -1.32795 4 ALA 3 ALA 6 -0.67230 5 ALA 4 ALA 6 -1.29175 6 ALA 4 ALA 7 -0.61818 7 ALA 5 ALA 7 -1.37227 8 ALA 5 ALA 8 -0.76669 9 ALA 6 ALA 8 -1.38672 10 ALA 6 ALA 9 -0.61515 11 ALA 7 ALA 9 -1.21402 12 ALA 8 ALA 10 -0.71997 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 13 ALA 16 20 ALA 14 ALA 16 21 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.6041659470931 VDW energy between peptide-group centers: -14.1097029576508 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.96050 2 ALA 2 ALA 5 -0.39548 3 ALA 3 ALA 5 -1.36539 4 ALA 3 ALA 6 -0.68454 5 ALA 4 ALA 6 -1.45176 6 ALA 4 ALA 7 -0.79128 7 ALA 5 ALA 7 -1.45697 8 ALA 5 ALA 8 -0.85414 9 ALA 6 ALA 8 -1.47902 10 ALA 6 ALA 9 -0.91327 11 ALA 7 ALA 9 -1.50879 12 ALA 8 ALA 10 -0.59474 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.96050 2 ALA 2 ALA 5 -0.39548 3 ALA 3 ALA 5 -1.36539 4 ALA 3 ALA 6 -0.68454 5 ALA 4 ALA 6 -1.45176 6 ALA 4 ALA 7 -0.79128 7 ALA 5 ALA 7 -1.45697 8 ALA 5 ALA 8 -0.85414 9 ALA 6 ALA 8 -1.47902 10 ALA 6 ALA 9 -0.91327 11 ALA 7 ALA 9 -1.50879 12 ALA 8 ALA 10 -0.59474 Helix 1 1 10 UNRES seq: helix 2 11 Velocities reset to random values, time 8154.43 Momenta zeroed out, time 8154.43 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 D 12 ALA 14 19 ALA 13 ALA 15 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7180668841245 VDW energy between peptide-group centers: -14.7865128428001 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.71183 2 ALA 2 ALA 5 -0.31174 3 ALA 3 ALA 5 -1.29494 4 ALA 3 ALA 6 -0.61055 5 ALA 4 ALA 6 -1.25927 6 ALA 4 ALA 7 -0.54936 7 ALA 5 ALA 7 -1.36600 8 ALA 5 ALA 8 -0.61010 9 ALA 6 ALA 8 -1.26992 10 ALA 6 ALA 9 -0.58050 11 ALA 7 ALA 9 -1.24860 12 ALA 8 ALA 10 -0.54087 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.71183 2 ALA 2 ALA 5 -0.31174 3 ALA 3 ALA 5 -1.29494 4 ALA 3 ALA 6 -0.61055 5 ALA 4 ALA 6 -1.25927 6 ALA 4 ALA 7 -0.54936 7 ALA 5 ALA 7 -1.36600 8 ALA 5 ALA 8 -0.61010 9 ALA 6 ALA 8 -1.26992 10 ALA 6 ALA 9 -0.58050 11 ALA 7 ALA 9 -1.24860 12 ALA 8 ALA 10 -0.54087 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 11 ALA 13 16 D 12 ALA 14 17 ALA 13 ALA 15 18 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.2254929419633 VDW energy between peptide-group centers: -13.4302982096245 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.16368 2 ALA 3 ALA 6 -0.66329 3 ALA 4 ALA 6 -1.27489 4 ALA 4 ALA 7 -0.35581 5 ALA 5 ALA 7 -0.89436 6 ALA 6 ALA 8 -1.14500 7 ALA 6 ALA 9 -0.66724 8 ALA 7 ALA 9 -1.69331 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.16368 2 ALA 3 ALA 6 -0.66329 3 ALA 4 ALA 6 -1.27489 4 ALA 4 ALA 7 -0.35581 5 ALA 5 ALA 7 -0.89436 6 ALA 6 ALA 8 -1.14500 7 ALA 6 ALA 9 -0.66724 8 ALA 7 ALA 9 -1.69331 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 11 ALA 13 17 D 12 ALA 14 18 ALA 15 ALA 17 19 ALA 16 ALA 18 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.77210136598856 VDW energy between peptide-group centers: -12.1916967338941 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.96534 2 ALA 3 ALA 6 -0.79977 3 ALA 4 ALA 6 -1.21966 4 ALA 5 ALA 7 -0.87389 5 ALA 5 ALA 8 -0.32537 6 ALA 6 ALA 8 -1.09759 7 ALA 6 ALA 9 -0.44706 8 ALA 7 ALA 9 -0.95512 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.96534 2 ALA 3 ALA 6 -0.79977 3 ALA 4 ALA 6 -1.21966 4 ALA 5 ALA 7 -0.87389 5 ALA 5 ALA 8 -0.32537 6 ALA 6 ALA 8 -1.09759 7 ALA 6 ALA 9 -0.44706 8 ALA 7 ALA 9 -0.95512 UNRES seq: PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0232021294421 VDW energy between peptide-group centers: -11.7030632532953 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.64883 2 ALA 3 ALA 6 -0.89243 3 ALA 4 ALA 6 -1.58407 4 ALA 4 ALA 7 -0.63556 5 ALA 5 ALA 7 -1.47706 6 ALA 5 ALA 8 -0.66384 7 ALA 6 ALA 8 -1.25792 8 ALA 6 ALA 9 -0.53131 9 ALA 7 ALA 9 -1.08232 10 ALA 8 ALA 10 -0.51079 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.64883 2 ALA 3 ALA 6 -0.89243 3 ALA 4 ALA 6 -1.58407 4 ALA 4 ALA 7 -0.63556 5 ALA 5 ALA 7 -1.47706 6 ALA 5 ALA 8 -0.66384 7 ALA 6 ALA 8 -1.25792 8 ALA 6 ALA 9 -0.53131 9 ALA 7 ALA 9 -1.08232 10 ALA 8 ALA 10 -0.51079 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 13 ALA 15 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7557626467524 VDW energy between peptide-group centers: -13.5522548975490 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.15768 2 ALA 3 ALA 6 -0.58680 3 ALA 4 ALA 6 -1.39313 4 ALA 4 ALA 7 -0.95032 5 ALA 5 ALA 7 -1.62854 6 ALA 5 ALA 8 -0.71972 7 ALA 6 ALA 8 -1.10426 8 ALA 6 ALA 9 -0.51010 9 ALA 7 ALA 9 -1.22778 10 ALA 8 ALA 10 -0.56170 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.15768 2 ALA 3 ALA 6 -0.58680 3 ALA 4 ALA 6 -1.39313 4 ALA 4 ALA 7 -0.95032 5 ALA 5 ALA 7 -1.62854 6 ALA 5 ALA 8 -0.71972 7 ALA 6 ALA 8 -1.10426 8 ALA 6 ALA 9 -0.51010 9 ALA 7 ALA 9 -1.22778 10 ALA 8 ALA 10 -0.56170 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 10 D 12 21 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0546433703130 VDW energy between peptide-group centers: -13.8806331887198 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.63730 2 ALA 3 ALA 5 -1.03738 3 ALA 3 ALA 6 -0.49073 4 ALA 4 ALA 6 -1.40928 5 ALA 4 ALA 7 -0.94536 6 ALA 5 ALA 7 -1.44721 7 ALA 5 ALA 8 -0.53735 8 ALA 6 ALA 8 -0.93518 9 ALA 6 ALA 9 -0.47675 10 ALA 7 ALA 9 -1.50450 11 ALA 7 ALA 10 -0.41633 12 ALA 8 ALA 10 -0.95015 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.63730 2 ALA 3 ALA 5 -1.03738 3 ALA 3 ALA 6 -0.49073 4 ALA 4 ALA 6 -1.40928 5 ALA 4 ALA 7 -0.94536 6 ALA 5 ALA 7 -1.44721 7 ALA 5 ALA 8 -0.53735 8 ALA 6 ALA 8 -0.93518 9 ALA 6 ALA 9 -0.47675 10 ALA 7 ALA 9 -1.50450 11 ALA 7 ALA 10 -0.41633 12 ALA 8 ALA 10 -0.95015 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 6 ALA 10 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.4631674125572 VDW energy between peptide-group centers: -12.7963499124430 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.89364 2 ALA 3 ALA 5 -0.76836 3 ALA 3 ALA 6 -0.30347 4 ALA 4 ALA 6 -1.50897 5 ALA 4 ALA 7 -0.57925 6 ALA 5 ALA 7 -1.16286 7 ALA 5 ALA 8 -0.48509 8 ALA 6 ALA 8 -1.42191 9 ALA 6 ALA 9 -0.72467 10 ALA 7 ALA 9 -1.48023 11 ALA 7 ALA 10 -0.72625 12 ALA 8 ALA 10 -1.25652 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.89364 2 ALA 3 ALA 5 -0.76836 3 ALA 3 ALA 6 -0.30347 4 ALA 4 ALA 6 -1.50897 5 ALA 4 ALA 7 -0.57925 6 ALA 5 ALA 7 -1.16286 7 ALA 5 ALA 8 -0.48509 8 ALA 6 ALA 8 -1.42191 9 ALA 6 ALA 9 -0.72467 10 ALA 7 ALA 9 -1.48023 11 ALA 7 ALA 10 -0.72625 12 ALA 8 ALA 10 -1.25652 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 11 ALA 13 17 D 12 ALA 14 18 ALA 17 ALA 19 19 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.5300555871899 VDW energy between peptide-group centers: -13.3181281120684 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.36916 2 ALA 3 ALA 6 -0.31027 3 ALA 4 ALA 6 -0.76287 4 ALA 4 ALA 7 -0.40403 5 ALA 5 ALA 7 -1.45889 6 ALA 5 ALA 8 -0.43814 7 ALA 6 ALA 8 -0.88780 8 ALA 6 ALA 9 -0.45984 9 ALA 7 ALA 9 -1.66783 10 ALA 7 ALA 10 -0.41460 11 ALA 8 ALA 10 -0.86223 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.36916 2 ALA 3 ALA 6 -0.31027 3 ALA 4 ALA 6 -0.76287 4 ALA 4 ALA 7 -0.40403 5 ALA 5 ALA 7 -1.45889 6 ALA 5 ALA 8 -0.43814 7 ALA 6 ALA 8 -0.88780 8 ALA 6 ALA 9 -0.45984 9 ALA 7 ALA 9 -1.66783 10 ALA 7 ALA 10 -0.41460 11 ALA 8 ALA 10 -0.86223 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.0536054634296 VDW energy between peptide-group centers: -13.1495993301051 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.40625 2 ALA 3 ALA 6 -0.71518 3 ALA 4 ALA 6 -1.26002 4 ALA 4 ALA 7 -0.54974 5 ALA 5 ALA 7 -1.24999 6 ALA 5 ALA 8 -0.72872 7 ALA 6 ALA 8 -1.56702 8 ALA 6 ALA 9 -0.47780 9 ALA 7 ALA 9 -0.99826 10 ALA 8 ALA 10 -0.58495 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.40625 2 ALA 3 ALA 6 -0.71518 3 ALA 4 ALA 6 -1.26002 4 ALA 4 ALA 7 -0.54974 5 ALA 5 ALA 7 -1.24999 6 ALA 5 ALA 8 -0.72872 7 ALA 6 ALA 8 -1.56702 8 ALA 6 ALA 9 -0.47780 9 ALA 7 ALA 9 -0.99826 10 ALA 8 ALA 10 -0.58495 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.54520247866741 VDW energy between peptide-group centers: -13.7434304448479 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.36873 2 ALA 3 ALA 6 -0.52331 3 ALA 4 ALA 6 -1.11151 4 ALA 4 ALA 7 -0.52973 5 ALA 5 ALA 7 -1.31940 6 ALA 5 ALA 8 -0.42224 7 ALA 6 ALA 8 -0.81373 8 ALA 6 ALA 9 -0.42820 9 ALA 7 ALA 9 -1.25696 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.36873 2 ALA 3 ALA 6 -0.52331 3 ALA 4 ALA 6 -1.11151 4 ALA 4 ALA 7 -0.52973 5 ALA 5 ALA 7 -1.31940 6 ALA 5 ALA 8 -0.42224 7 ALA 6 ALA 8 -0.81373 8 ALA 6 ALA 9 -0.42820 9 ALA 7 ALA 9 -1.25696 Helix 1 3 9 UNRES seq: helix 4 10 Velocities reset to random values, time 8236.20 Momenta zeroed out, time 8236.20 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.35581343930475 VDW energy between peptide-group centers: -12.8948931061523 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.07487 2 ALA 3 ALA 6 -0.31399 3 ALA 4 ALA 6 -0.82310 4 ALA 4 ALA 7 -0.38825 5 ALA 5 ALA 7 -1.26143 6 ALA 5 ALA 8 -0.35148 7 ALA 6 ALA 8 -0.84537 8 ALA 6 ALA 9 -0.51316 9 ALA 7 ALA 9 -1.74208 10 ALA 8 ALA 10 -0.54322 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.07487 2 ALA 3 ALA 6 -0.31399 3 ALA 4 ALA 6 -0.82310 4 ALA 4 ALA 7 -0.38825 5 ALA 5 ALA 7 -1.26143 6 ALA 5 ALA 8 -0.35148 7 ALA 6 ALA 8 -0.84537 8 ALA 6 ALA 9 -0.51316 9 ALA 7 ALA 9 -1.74208 10 ALA 8 ALA 10 -0.54322 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 16 ALA 18 18 ALA 17 ALA 19 19 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.6512342879140 VDW energy between peptide-group centers: -11.6373713153472 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.37868 2 ALA 3 ALA 6 -0.73967 3 ALA 4 ALA 6 -1.47728 4 ALA 4 ALA 7 -0.45747 5 ALA 5 ALA 7 -1.10869 6 ALA 5 ALA 8 -0.37778 7 ALA 6 ALA 8 -1.59895 8 ALA 6 ALA 9 -0.41516 9 ALA 7 ALA 9 -1.03348 10 ALA 8 ALA 10 -0.68585 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.37868 2 ALA 3 ALA 6 -0.73967 3 ALA 4 ALA 6 -1.47728 4 ALA 4 ALA 7 -0.45747 5 ALA 5 ALA 7 -1.10869 6 ALA 5 ALA 8 -0.37778 7 ALA 6 ALA 8 -1.59895 8 ALA 6 ALA 9 -0.41516 9 ALA 7 ALA 9 -1.03348 10 ALA 8 ALA 10 -0.68585 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 9 D 12 16 ALA 10 D 12 17 ALA 17 ALA 19 18 ALA 18 ALA 20 19 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -8.86787198173679 VDW energy between peptide-group centers: -15.2007446883301 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.12071 2 ALA 3 ALA 6 -0.34881 3 ALA 4 ALA 6 -0.96026 4 ALA 4 ALA 7 -0.34540 5 ALA 5 ALA 7 -1.13165 6 ALA 5 ALA 8 -0.34253 7 ALA 6 ALA 8 -0.93069 8 ALA 6 ALA 9 -0.40139 9 ALA 7 ALA 9 -1.19353 10 ALA 8 ALA 10 -0.53325 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.12071 2 ALA 3 ALA 6 -0.34881 3 ALA 4 ALA 6 -0.96026 4 ALA 4 ALA 7 -0.34540 5 ALA 5 ALA 7 -1.13165 6 ALA 5 ALA 8 -0.34253 7 ALA 6 ALA 8 -0.93069 8 ALA 6 ALA 9 -0.40139 9 ALA 7 ALA 9 -1.19353 10 ALA 8 ALA 10 -0.53325 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 17 ALA 19 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.5535145923398 VDW energy between peptide-group centers: -14.4846710064624 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.19528 2 ALA 3 ALA 6 -0.42660 3 ALA 4 ALA 6 -1.14885 4 ALA 4 ALA 7 -0.62054 5 ALA 5 ALA 7 -1.36921 6 ALA 5 ALA 8 -0.70041 7 ALA 6 ALA 8 -1.32566 8 ALA 6 ALA 9 -0.81894 9 ALA 7 ALA 9 -1.49001 10 ALA 8 ALA 10 -0.55545 11 ALA 18 ALA 20 -1.13682 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.19528 2 ALA 3 ALA 6 -0.42660 3 ALA 4 ALA 6 -1.14885 4 ALA 4 ALA 7 -0.62054 5 ALA 5 ALA 7 -1.36921 6 ALA 5 ALA 8 -0.70041 7 ALA 6 ALA 8 -1.32566 8 ALA 6 ALA 9 -0.81894 9 ALA 7 ALA 9 -1.49001 10 ALA 8 ALA 10 -0.55545 11 ALA 18 ALA 20 -1.13682 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 15 ALA 17 20 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.5735844996787 VDW energy between peptide-group centers: -11.4431087525395 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.51773 2 ALA 3 ALA 5 -1.41339 3 ALA 3 ALA 6 -0.72308 4 ALA 4 ALA 6 -1.45123 5 ALA 4 ALA 7 -0.84269 6 ALA 5 ALA 7 -1.70461 7 ALA 5 ALA 8 -0.97355 8 ALA 6 ALA 8 -1.58083 9 ALA 6 ALA 9 -0.63983 10 ALA 7 ALA 9 -1.35258 11 ALA 8 ALA 10 -0.70313 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.51773 2 ALA 3 ALA 5 -1.41339 3 ALA 3 ALA 6 -0.72308 4 ALA 4 ALA 6 -1.45123 5 ALA 4 ALA 7 -0.84269 6 ALA 5 ALA 7 -1.70461 7 ALA 5 ALA 8 -0.97355 8 ALA 6 ALA 8 -1.58083 9 ALA 6 ALA 9 -0.63983 10 ALA 7 ALA 9 -1.35258 11 ALA 8 ALA 10 -0.70313 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 15 ALA 17 19 ALA 16 ALA 18 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.64500439962144 VDW energy between peptide-group centers: -14.0955056391734 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.62676 2 ALA 3 ALA 6 -0.57441 3 ALA 4 ALA 6 -1.04474 4 ALA 4 ALA 7 -0.54797 5 ALA 5 ALA 7 -1.51936 6 ALA 5 ALA 8 -0.46435 7 ALA 6 ALA 8 -0.76279 8 ALA 7 ALA 9 -0.84177 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.62676 2 ALA 3 ALA 6 -0.57441 3 ALA 4 ALA 6 -1.04474 4 ALA 4 ALA 7 -0.54797 5 ALA 5 ALA 7 -1.51936 6 ALA 5 ALA 8 -0.46435 7 ALA 6 ALA 8 -0.76279 8 ALA 7 ALA 9 -0.84177 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 9 ALA 11 15 ALA 9 D 12 16 ALA 15 ALA 17 17 ALA 16 ALA 18 18 ALA 18 ALA 20 19 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.49203078589463 VDW energy between peptide-group centers: -15.6819474114559 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.53357 2 ALA 3 ALA 5 -1.16712 3 ALA 3 ALA 6 -0.44462 4 ALA 4 ALA 6 -1.02899 5 ALA 4 ALA 7 -0.51048 6 ALA 5 ALA 7 -1.28302 7 ALA 5 ALA 8 -0.48960 8 ALA 6 ALA 8 -1.08670 9 ALA 7 ALA 9 -0.96653 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.53357 2 ALA 3 ALA 5 -1.16712 3 ALA 3 ALA 6 -0.44462 4 ALA 4 ALA 6 -1.02899 5 ALA 4 ALA 7 -0.51048 6 ALA 5 ALA 7 -1.28302 7 ALA 5 ALA 8 -0.48960 8 ALA 6 ALA 8 -1.08670 9 ALA 7 ALA 9 -0.96653 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 8 ALA 10 13 ALA 8 ALA 11 14 ALA 9 ALA 11 15 ALA 9 D 12 16 ALA 15 ALA 17 17 ALA 16 ALA 18 18 ALA 18 ALA 20 19 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.8642070402856 VDW energy between peptide-group centers: -13.8878863716066 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.05497 2 ALA 2 ALA 5 -0.35759 3 ALA 3 ALA 5 -1.15858 4 ALA 3 ALA 6 -0.55753 5 ALA 4 ALA 6 -1.44226 6 ALA 4 ALA 7 -0.47884 7 ALA 5 ALA 7 -1.06263 8 ALA 5 ALA 8 -0.48569 9 ALA 6 ALA 8 -1.50130 10 ALA 6 ALA 9 -0.32452 11 ALA 7 ALA 9 -0.85097 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.05497 2 ALA 2 ALA 5 -0.35759 3 ALA 3 ALA 5 -1.15858 4 ALA 3 ALA 6 -0.55753 5 ALA 4 ALA 6 -1.44226 6 ALA 4 ALA 7 -0.47884 7 ALA 5 ALA 7 -1.06263 8 ALA 5 ALA 8 -0.48569 9 ALA 6 ALA 8 -1.50130 10 ALA 6 ALA 9 -0.32452 11 ALA 7 ALA 9 -0.85097 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 10 D 12 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.1970205551996 VDW energy between peptide-group centers: -15.6073885451264 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.73529 2 ALA 2 ALA 5 -0.34302 3 ALA 3 ALA 5 -1.45853 4 ALA 3 ALA 6 -0.37550 5 ALA 4 ALA 6 -0.76027 6 ALA 4 ALA 7 -0.37771 7 ALA 5 ALA 7 -1.41401 8 ALA 5 ALA 8 -0.71488 9 ALA 6 ALA 8 -1.03594 10 ALA 6 ALA 9 -0.41493 11 ALA 7 ALA 9 -1.02144 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.73529 2 ALA 2 ALA 5 -0.34302 3 ALA 3 ALA 5 -1.45853 4 ALA 3 ALA 6 -0.37550 5 ALA 4 ALA 6 -0.76027 6 ALA 4 ALA 7 -0.37771 7 ALA 5 ALA 7 -1.41401 8 ALA 5 ALA 8 -0.71488 9 ALA 6 ALA 8 -1.03594 10 ALA 6 ALA 9 -0.41493 11 ALA 7 ALA 9 -1.02144 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 16 ALA 18 20 ALA 17 ALA 19 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.9962737643826 VDW energy between peptide-group centers: -12.8591603905609 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60497 2 ALA 2 ALA 5 -0.31581 3 ALA 3 ALA 5 -1.85689 4 ALA 3 ALA 6 -0.51478 5 ALA 4 ALA 6 -1.04078 6 ALA 4 ALA 7 -0.45673 7 ALA 5 ALA 7 -1.59355 8 ALA 5 ALA 8 -0.84701 9 ALA 6 ALA 8 -1.32410 10 ALA 6 ALA 9 -0.73539 11 ALA 7 ALA 9 -1.47995 12 ALA 8 ALA 10 -0.64637 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60497 2 ALA 2 ALA 5 -0.31581 3 ALA 3 ALA 5 -1.85689 4 ALA 3 ALA 6 -0.51478 5 ALA 4 ALA 6 -1.04078 6 ALA 4 ALA 7 -0.45673 7 ALA 5 ALA 7 -1.59355 8 ALA 5 ALA 8 -0.84701 9 ALA 6 ALA 8 -1.32410 10 ALA 6 ALA 9 -0.73539 11 ALA 7 ALA 9 -1.47995 12 ALA 8 ALA 10 -0.64637 Helix 1 1 10 UNRES seq: helix 2 11 Velocities reset to random values, time 8319.60 Momenta zeroed out, time 8319.60 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.8775160252706 VDW energy between peptide-group centers: -15.7620638074072 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.16920 2 ALA 2 ALA 5 -0.62240 3 ALA 3 ALA 5 -1.37236 4 ALA 3 ALA 6 -0.61008 5 ALA 4 ALA 6 -1.15144 6 ALA 4 ALA 7 -0.37455 7 ALA 5 ALA 7 -1.00345 8 ALA 5 ALA 8 -0.51805 9 ALA 6 ALA 8 -1.43898 10 ALA 6 ALA 9 -0.56489 11 ALA 7 ALA 9 -1.10724 12 ALA 8 ALA 10 -0.50652 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.16920 2 ALA 2 ALA 5 -0.62240 3 ALA 3 ALA 5 -1.37236 4 ALA 3 ALA 6 -0.61008 5 ALA 4 ALA 6 -1.15144 6 ALA 4 ALA 7 -0.37455 7 ALA 5 ALA 7 -1.00345 8 ALA 5 ALA 8 -0.51805 9 ALA 6 ALA 8 -1.43898 10 ALA 6 ALA 9 -0.56489 11 ALA 7 ALA 9 -1.10724 12 ALA 8 ALA 10 -0.50652 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 13 ALA 15 22 ALA 14 ALA 16 23 ALA 15 ALA 17 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.5927503720249 VDW energy between peptide-group centers: -17.4819791227658 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.72354 2 ALA 2 ALA 5 -0.41374 3 ALA 3 ALA 5 -1.71519 4 ALA 3 ALA 6 -0.62756 5 ALA 4 ALA 6 -0.89871 6 ALA 4 ALA 7 -0.58928 7 ALA 5 ALA 7 -1.35645 8 ALA 5 ALA 8 -0.66164 9 ALA 6 ALA 8 -0.99845 10 ALA 6 ALA 9 -0.38302 11 ALA 7 ALA 9 -0.96632 12 ALA 8 ALA 10 -0.55295 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.72354 2 ALA 2 ALA 5 -0.41374 3 ALA 3 ALA 5 -1.71519 4 ALA 3 ALA 6 -0.62756 5 ALA 4 ALA 6 -0.89871 6 ALA 4 ALA 7 -0.58928 7 ALA 5 ALA 7 -1.35645 8 ALA 5 ALA 8 -0.66164 9 ALA 6 ALA 8 -0.99845 10 ALA 6 ALA 9 -0.38302 11 ALA 7 ALA 9 -0.96632 12 ALA 8 ALA 10 -0.55295 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 8 D 12 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3295751070816 VDW energy between peptide-group centers: -15.1892337049589 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.21905 2 ALA 3 ALA 5 -0.87017 3 ALA 3 ALA 6 -0.47021 4 ALA 4 ALA 6 -1.81070 5 ALA 4 ALA 7 -0.61801 6 ALA 5 ALA 7 -1.08864 7 ALA 5 ALA 8 -0.43551 8 ALA 6 ALA 8 -1.43127 9 ALA 6 ALA 9 -0.49724 10 ALA 7 ALA 9 -0.97042 11 ALA 8 ALA 10 -0.79527 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.21905 2 ALA 3 ALA 5 -0.87017 3 ALA 3 ALA 6 -0.47021 4 ALA 4 ALA 6 -1.81070 5 ALA 4 ALA 7 -0.61801 6 ALA 5 ALA 7 -1.08864 7 ALA 5 ALA 8 -0.43551 8 ALA 6 ALA 8 -1.43127 9 ALA 6 ALA 9 -0.49724 10 ALA 7 ALA 9 -0.97042 11 ALA 8 ALA 10 -0.79527 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 6 ALA 10 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 7 ALA 11 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 8 D 12 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 10 D 12 21 ALA 13 ALA 15 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.8635713914867 VDW energy between peptide-group centers: -16.7410099581649 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.04075 2 ALA 3 ALA 5 -0.87395 3 ALA 4 ALA 6 -0.99545 4 ALA 5 ALA 7 -0.91946 5 ALA 5 ALA 8 -0.36280 6 ALA 6 ALA 8 -1.40197 7 ALA 6 ALA 9 -0.66569 8 ALA 7 ALA 9 -1.22159 9 ALA 7 ALA 10 -0.42547 10 ALA 8 ALA 10 -0.81525 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.04075 2 ALA 3 ALA 5 -0.87395 3 ALA 4 ALA 6 -0.99545 4 ALA 5 ALA 7 -0.91946 5 ALA 5 ALA 8 -0.36280 6 ALA 6 ALA 8 -1.40197 7 ALA 6 ALA 9 -0.66569 8 ALA 7 ALA 9 -1.22159 9 ALA 7 ALA 10 -0.42547 10 ALA 8 ALA 10 -0.81525 Helix 1 4 11 UNRES seq: helix 5 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 8 D 12 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 10 D 12 22 ALA 13 ALA 15 23 ALA 15 ALA 17 24 ALA 16 ALA 18 25 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.3132578751857 VDW energy between peptide-group centers: -12.5737210575977 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.27783 2 ALA 3 ALA 6 -0.58933 3 ALA 4 ALA 6 -1.25853 4 ALA 4 ALA 7 -0.64346 5 ALA 5 ALA 7 -1.70988 6 ALA 5 ALA 8 -1.10186 7 ALA 6 ALA 8 -1.83192 8 ALA 6 ALA 9 -0.73545 9 ALA 7 ALA 9 -1.31183 10 ALA 7 ALA 10 -0.39725 11 ALA 8 ALA 10 -1.07089 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.27783 2 ALA 3 ALA 6 -0.58933 3 ALA 4 ALA 6 -1.25853 4 ALA 4 ALA 7 -0.64346 5 ALA 5 ALA 7 -1.70988 6 ALA 5 ALA 8 -1.10186 7 ALA 6 ALA 8 -1.83192 8 ALA 6 ALA 9 -0.73545 9 ALA 7 ALA 9 -1.31183 10 ALA 7 ALA 10 -0.39725 11 ALA 8 ALA 10 -1.07089 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 11 ALA 13 21 ALA 15 ALA 17 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.8440870758833 VDW energy between peptide-group centers: -17.1460934049301 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.51830 2 ALA 3 ALA 5 -1.32093 3 ALA 3 ALA 6 -0.72593 4 ALA 4 ALA 6 -1.26195 5 ALA 4 ALA 7 -0.66692 6 ALA 5 ALA 7 -1.12753 7 ALA 5 ALA 8 -0.48264 8 ALA 6 ALA 8 -1.10964 9 ALA 6 ALA 9 -0.56725 10 ALA 7 ALA 9 -1.36815 11 ALA 8 ALA 10 -0.52806 12 ALA 17 ALA 19 -0.63046 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.51830 2 ALA 3 ALA 5 -1.32093 3 ALA 3 ALA 6 -0.72593 4 ALA 4 ALA 6 -1.26195 5 ALA 4 ALA 7 -0.66692 6 ALA 5 ALA 7 -1.12753 7 ALA 5 ALA 8 -0.48264 8 ALA 6 ALA 8 -1.10964 9 ALA 6 ALA 9 -0.56725 10 ALA 7 ALA 9 -1.36815 11 ALA 8 ALA 10 -0.52806 12 ALA 17 ALA 19 -0.63046 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 11 ALA 13 18 ALA 16 ALA 18 19 ALA 17 ALA 19 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3271915887225 VDW energy between peptide-group centers: -16.3614849605671 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.62943 2 ALA 3 ALA 5 -1.44596 3 ALA 3 ALA 6 -0.54144 4 ALA 4 ALA 6 -0.99756 5 ALA 4 ALA 7 -0.38658 6 ALA 5 ALA 7 -1.19899 7 ALA 5 ALA 8 -0.47345 8 ALA 6 ALA 8 -1.32102 9 ALA 6 ALA 9 -0.67016 10 ALA 7 ALA 9 -1.34424 11 ALA 7 ALA 10 -0.31128 12 ALA 8 ALA 10 -0.72738 13 ALA 17 ALA 19 -0.78090 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.62943 2 ALA 3 ALA 5 -1.44596 3 ALA 3 ALA 6 -0.54144 4 ALA 4 ALA 6 -0.99756 5 ALA 4 ALA 7 -0.38658 6 ALA 5 ALA 7 -1.19899 7 ALA 5 ALA 8 -0.47345 8 ALA 6 ALA 8 -1.32102 9 ALA 6 ALA 9 -0.67016 10 ALA 7 ALA 9 -1.34424 11 ALA 7 ALA 10 -0.31128 12 ALA 8 ALA 10 -0.72738 13 ALA 17 ALA 19 -0.78090 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 16 ALA 18 20 ALA 17 ALA 19 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.6763780310547 VDW energy between peptide-group centers: -13.2090248501314 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.47297 2 ALA 3 ALA 6 -0.52470 3 ALA 4 ALA 6 -1.06156 4 ALA 4 ALA 7 -0.46350 5 ALA 5 ALA 7 -1.46518 6 ALA 5 ALA 8 -0.76701 7 ALA 6 ALA 8 -1.58808 8 ALA 6 ALA 9 -0.67690 9 ALA 7 ALA 9 -1.26413 10 ALA 8 ALA 10 -0.60513 11 ALA 17 ALA 19 -0.52680 12 ALA 19 ALA 21 -1.65902 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.47297 2 ALA 3 ALA 6 -0.52470 3 ALA 4 ALA 6 -1.06156 4 ALA 4 ALA 7 -0.46350 5 ALA 5 ALA 7 -1.46518 6 ALA 5 ALA 8 -0.76701 7 ALA 6 ALA 8 -1.58808 8 ALA 6 ALA 9 -0.67690 9 ALA 7 ALA 9 -1.26413 10 ALA 8 ALA 10 -0.60513 11 ALA 17 ALA 19 -0.52680 12 ALA 19 ALA 21 -1.65902 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 14 ALA 16 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7809741508665 VDW energy between peptide-group centers: -13.8127353546924 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.29508 2 ALA 3 ALA 6 -0.68468 3 ALA 4 ALA 6 -1.41483 4 ALA 4 ALA 7 -0.81600 5 ALA 5 ALA 7 -1.46838 6 ALA 5 ALA 8 -0.72233 7 ALA 6 ALA 8 -1.33940 8 ALA 6 ALA 9 -0.53546 9 ALA 7 ALA 9 -1.19161 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.29508 2 ALA 3 ALA 6 -0.68468 3 ALA 4 ALA 6 -1.41483 4 ALA 4 ALA 7 -0.81600 5 ALA 5 ALA 7 -1.46838 6 ALA 5 ALA 8 -0.72233 7 ALA 6 ALA 8 -1.33940 8 ALA 6 ALA 9 -0.53546 9 ALA 7 ALA 9 -1.19161 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.94209244755070 VDW energy between peptide-group centers: -13.8507328512927 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.96806 2 ALA 3 ALA 6 -0.42717 3 ALA 4 ALA 6 -1.17024 4 ALA 4 ALA 7 -0.55749 5 ALA 5 ALA 7 -1.35834 6 ALA 5 ALA 8 -0.54619 7 ALA 6 ALA 8 -1.31577 8 ALA 6 ALA 9 -0.47498 9 ALA 7 ALA 9 -1.02109 10 ALA 8 ALA 10 -0.56606 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.96806 2 ALA 3 ALA 6 -0.42717 3 ALA 4 ALA 6 -1.17024 4 ALA 4 ALA 7 -0.55749 5 ALA 5 ALA 7 -1.35834 6 ALA 5 ALA 8 -0.54619 7 ALA 6 ALA 8 -1.31577 8 ALA 6 ALA 9 -0.47498 9 ALA 7 ALA 9 -1.02109 10 ALA 8 ALA 10 -0.56606 Helix 1 3 10 UNRES seq: helix 4 11 Velocities reset to random values, time 8414.95 Momenta zeroed out, time 8414.95 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 6 ALA 10 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 17 ALA 19 20 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.4666533749583 VDW energy between peptide-group centers: -11.8763294250345 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.24759 2 ALA 3 ALA 6 -0.44353 3 ALA 4 ALA 6 -1.20846 4 ALA 4 ALA 7 -0.47717 5 ALA 5 ALA 7 -1.38662 6 ALA 5 ALA 8 -0.55336 7 ALA 6 ALA 8 -1.39723 8 ALA 6 ALA 9 -0.77624 9 ALA 7 ALA 9 -1.69819 10 ALA 7 ALA 10 -0.60178 11 ALA 8 ALA 10 -1.09915 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.24759 2 ALA 3 ALA 6 -0.44353 3 ALA 4 ALA 6 -1.20846 4 ALA 4 ALA 7 -0.47717 5 ALA 5 ALA 7 -1.38662 6 ALA 5 ALA 8 -0.55336 7 ALA 6 ALA 8 -1.39723 8 ALA 6 ALA 9 -0.77624 9 ALA 7 ALA 9 -1.69819 10 ALA 7 ALA 10 -0.60178 11 ALA 8 ALA 10 -1.09915 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 17 ALA 19 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.3416922069489 VDW energy between peptide-group centers: -13.1610125882845 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52153 2 ALA 3 ALA 5 -1.07022 3 ALA 3 ALA 6 -0.56150 4 ALA 4 ALA 6 -1.54522 5 ALA 4 ALA 7 -0.55493 6 ALA 5 ALA 7 -1.09463 7 ALA 5 ALA 8 -0.39307 8 ALA 6 ALA 8 -1.17861 9 ALA 6 ALA 9 -0.76569 10 ALA 7 ALA 9 -1.68399 11 ALA 8 ALA 10 -0.60933 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52153 2 ALA 3 ALA 5 -1.07022 3 ALA 3 ALA 6 -0.56150 4 ALA 4 ALA 6 -1.54522 5 ALA 4 ALA 7 -0.55493 6 ALA 5 ALA 7 -1.09463 7 ALA 5 ALA 8 -0.39307 8 ALA 6 ALA 8 -1.17861 9 ALA 6 ALA 9 -0.76569 10 ALA 7 ALA 9 -1.68399 11 ALA 8 ALA 10 -0.60933 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 13 ALA 15 19 ALA 14 ALA 16 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.1521327708157 VDW energy between peptide-group centers: -14.2971237676329 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.31520 2 ALA 3 ALA 6 -0.75387 3 ALA 4 ALA 6 -1.31443 4 ALA 4 ALA 7 -0.71700 5 ALA 5 ALA 7 -1.51008 6 ALA 5 ALA 8 -0.53110 7 ALA 6 ALA 8 -1.07265 8 ALA 6 ALA 9 -0.43065 9 ALA 7 ALA 9 -1.11177 10 ALA 8 ALA 10 -0.55191 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.31520 2 ALA 3 ALA 6 -0.75387 3 ALA 4 ALA 6 -1.31443 4 ALA 4 ALA 7 -0.71700 5 ALA 5 ALA 7 -1.51008 6 ALA 5 ALA 8 -0.53110 7 ALA 6 ALA 8 -1.07265 8 ALA 6 ALA 9 -0.43065 9 ALA 7 ALA 9 -1.11177 10 ALA 8 ALA 10 -0.55191 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 17 ALA 19 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.3208174338158 VDW energy between peptide-group centers: -15.9428657072875 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.51499 2 ALA 3 ALA 5 -1.39467 3 ALA 3 ALA 6 -0.63321 4 ALA 4 ALA 6 -1.27367 5 ALA 4 ALA 7 -0.47961 6 ALA 5 ALA 7 -1.05077 7 ALA 5 ALA 8 -0.55585 8 ALA 6 ALA 8 -1.28268 9 ALA 6 ALA 9 -0.56902 10 ALA 7 ALA 9 -0.99958 11 ALA 8 ALA 10 -0.79169 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.51499 2 ALA 3 ALA 5 -1.39467 3 ALA 3 ALA 6 -0.63321 4 ALA 4 ALA 6 -1.27367 5 ALA 4 ALA 7 -0.47961 6 ALA 5 ALA 7 -1.05077 7 ALA 5 ALA 8 -0.55585 8 ALA 6 ALA 8 -1.28268 9 ALA 6 ALA 9 -0.56902 10 ALA 7 ALA 9 -0.99958 11 ALA 8 ALA 10 -0.79169 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 16 ALA 18 20 ALA 17 ALA 19 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0667868226812 VDW energy between peptide-group centers: -15.9344773927717 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.41292 2 ALA 3 ALA 6 -0.53182 3 ALA 4 ALA 6 -1.15805 4 ALA 4 ALA 7 -0.52531 5 ALA 5 ALA 7 -1.22056 6 ALA 5 ALA 8 -0.55506 7 ALA 6 ALA 8 -1.16955 8 ALA 6 ALA 9 -0.66163 9 ALA 7 ALA 9 -1.44635 10 ALA 8 ALA 10 -0.66305 11 ALA 17 ALA 19 -0.76186 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.41292 2 ALA 3 ALA 6 -0.53182 3 ALA 4 ALA 6 -1.15805 4 ALA 4 ALA 7 -0.52531 5 ALA 5 ALA 7 -1.22056 6 ALA 5 ALA 8 -0.55506 7 ALA 6 ALA 8 -1.16955 8 ALA 6 ALA 9 -0.66163 9 ALA 7 ALA 9 -1.44635 10 ALA 8 ALA 10 -0.66305 11 ALA 17 ALA 19 -0.76186 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.5251947712593 VDW energy between peptide-group centers: -15.2126143898523 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.55076 2 ALA 3 ALA 5 -1.53692 3 ALA 3 ALA 6 -0.61837 4 ALA 4 ALA 6 -1.36615 5 ALA 4 ALA 7 -0.73040 6 ALA 5 ALA 7 -1.49547 7 ALA 5 ALA 8 -0.61618 8 ALA 6 ALA 8 -1.08310 9 ALA 6 ALA 9 -0.53736 10 ALA 7 ALA 9 -1.34592 11 ALA 17 ALA 19 -0.62193 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.55076 2 ALA 3 ALA 5 -1.53692 3 ALA 3 ALA 6 -0.61837 4 ALA 4 ALA 6 -1.36615 5 ALA 4 ALA 7 -0.73040 6 ALA 5 ALA 7 -1.49547 7 ALA 5 ALA 8 -0.61618 8 ALA 6 ALA 8 -1.08310 9 ALA 6 ALA 9 -0.53736 10 ALA 7 ALA 9 -1.34592 11 ALA 17 ALA 19 -0.62193 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 14 ALA 16 18 ALA 15 ALA 17 19 ALA 16 ALA 18 20 ALA 17 ALA 19 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.9848562930094 VDW energy between peptide-group centers: -16.6451888517125 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.58236 2 ALA 3 ALA 5 -1.25441 3 ALA 3 ALA 6 -0.67970 4 ALA 4 ALA 6 -1.36464 5 ALA 4 ALA 7 -0.56672 6 ALA 5 ALA 7 -1.09070 7 ALA 5 ALA 8 -0.58617 8 ALA 6 ALA 8 -1.60858 9 ALA 6 ALA 9 -0.46106 10 ALA 7 ALA 9 -0.88169 11 ALA 17 ALA 19 -0.83140 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.58236 2 ALA 3 ALA 5 -1.25441 3 ALA 3 ALA 6 -0.67970 4 ALA 4 ALA 6 -1.36464 5 ALA 4 ALA 7 -0.56672 6 ALA 5 ALA 7 -1.09070 7 ALA 5 ALA 8 -0.58617 8 ALA 6 ALA 8 -1.60858 9 ALA 6 ALA 9 -0.46106 10 ALA 7 ALA 9 -0.88169 11 ALA 17 ALA 19 -0.83140 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 16 ALA 18 18 ALA 17 ALA 19 19 ALA 17 ALA 20 20 ALA 18 ALA 20 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.4804384491909 VDW energy between peptide-group centers: -12.1175261235774 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.32049 2 ALA 3 ALA 6 -0.45427 3 ALA 4 ALA 6 -1.01429 4 ALA 4 ALA 7 -0.50694 5 ALA 5 ALA 7 -1.61019 6 ALA 5 ALA 8 -0.78424 7 ALA 6 ALA 8 -1.39509 8 ALA 6 ALA 9 -0.55912 9 ALA 7 ALA 9 -1.32909 10 ALA 17 ALA 19 -0.51727 11 ALA 18 ALA 20 -1.76688 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.32049 2 ALA 3 ALA 6 -0.45427 3 ALA 4 ALA 6 -1.01429 4 ALA 4 ALA 7 -0.50694 5 ALA 5 ALA 7 -1.61019 6 ALA 5 ALA 8 -0.78424 7 ALA 6 ALA 8 -1.39509 8 ALA 6 ALA 9 -0.55912 9 ALA 7 ALA 9 -1.32909 10 ALA 17 ALA 19 -0.51727 11 ALA 18 ALA 20 -1.76688 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 16 ALA 18 19 ALA 17 ALA 19 20 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.8082991144423 VDW energy between peptide-group centers: -15.3382983756819 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.61874 2 ALA 3 ALA 5 -1.11265 3 ALA 3 ALA 6 -0.53789 4 ALA 4 ALA 6 -1.46797 5 ALA 4 ALA 7 -0.50279 6 ALA 5 ALA 7 -1.12737 7 ALA 5 ALA 8 -0.60449 8 ALA 6 ALA 8 -1.48167 9 ALA 6 ALA 9 -0.68651 10 ALA 7 ALA 9 -1.13017 11 ALA 17 ALA 19 -0.51768 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.61874 2 ALA 3 ALA 5 -1.11265 3 ALA 3 ALA 6 -0.53789 4 ALA 4 ALA 6 -1.46797 5 ALA 4 ALA 7 -0.50279 6 ALA 5 ALA 7 -1.12737 7 ALA 5 ALA 8 -0.60449 8 ALA 6 ALA 8 -1.48167 9 ALA 6 ALA 9 -0.68651 10 ALA 7 ALA 9 -1.13017 11 ALA 17 ALA 19 -0.51768 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 17 ALA 19 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3895659780618 VDW energy between peptide-group centers: -14.7000611430073 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.75220 2 ALA 2 ALA 5 -0.31581 3 ALA 3 ALA 5 -1.45528 4 ALA 3 ALA 6 -0.75442 5 ALA 4 ALA 6 -1.36055 6 ALA 4 ALA 7 -0.69710 7 ALA 5 ALA 7 -1.44451 8 ALA 5 ALA 8 -0.60368 9 ALA 6 ALA 8 -1.25406 10 ALA 6 ALA 9 -0.53397 11 ALA 7 ALA 9 -1.14122 12 ALA 8 ALA 10 -0.56018 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.75220 2 ALA 2 ALA 5 -0.31581 3 ALA 3 ALA 5 -1.45528 4 ALA 3 ALA 6 -0.75442 5 ALA 4 ALA 6 -1.36055 6 ALA 4 ALA 7 -0.69710 7 ALA 5 ALA 7 -1.44451 8 ALA 5 ALA 8 -0.60368 9 ALA 6 ALA 8 -1.25406 10 ALA 6 ALA 9 -0.53397 11 ALA 7 ALA 9 -1.14122 12 ALA 8 ALA 10 -0.56018 Helix 1 1 10 UNRES seq: helix 2 11 Velocities reset to random values, time 8501.47 Momenta zeroed out, time 8501.47 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 17 ALA 19 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.4582752486743 VDW energy between peptide-group centers: -14.5556574410642 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.63275 2 ALA 3 ALA 5 -1.23581 3 ALA 3 ALA 6 -0.49664 4 ALA 4 ALA 6 -1.08557 5 ALA 4 ALA 7 -0.58568 6 ALA 5 ALA 7 -1.55161 7 ALA 5 ALA 8 -0.66824 8 ALA 6 ALA 8 -1.24939 9 ALA 6 ALA 9 -0.56632 10 ALA 7 ALA 9 -1.31552 11 ALA 7 ALA 10 -0.46925 12 ALA 8 ALA 10 -1.08481 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.63275 2 ALA 3 ALA 5 -1.23581 3 ALA 3 ALA 6 -0.49664 4 ALA 4 ALA 6 -1.08557 5 ALA 4 ALA 7 -0.58568 6 ALA 5 ALA 7 -1.55161 7 ALA 5 ALA 8 -0.66824 8 ALA 6 ALA 8 -1.24939 9 ALA 6 ALA 9 -0.56632 10 ALA 7 ALA 9 -1.31552 11 ALA 7 ALA 10 -0.46925 12 ALA 8 ALA 10 -1.08481 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 7 ALA 11 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 8 D 12 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 17 ALA 19 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.9224485190976 VDW energy between peptide-group centers: -16.4350648538710 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.80139 2 ALA 2 ALA 5 -0.39158 3 ALA 3 ALA 5 -1.35810 4 ALA 3 ALA 6 -0.53557 5 ALA 4 ALA 6 -0.94106 6 ALA 5 ALA 7 -0.93462 7 ALA 6 ALA 8 -0.93526 8 ALA 6 ALA 9 -0.44726 9 ALA 7 ALA 9 -1.27900 10 ALA 7 ALA 10 -0.41874 11 ALA 8 ALA 10 -0.89917 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.80139 2 ALA 2 ALA 5 -0.39158 3 ALA 3 ALA 5 -1.35810 4 ALA 3 ALA 6 -0.53557 5 ALA 4 ALA 6 -0.94106 6 ALA 5 ALA 7 -0.93462 7 ALA 6 ALA 8 -0.93526 8 ALA 6 ALA 9 -0.44726 9 ALA 7 ALA 9 -1.27900 10 ALA 7 ALA 10 -0.41874 11 ALA 8 ALA 10 -0.89917 Helix 1 1 7 UNRES seq: helix 2 8 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 7 ALA 11 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 8 D 12 20 ALA 9 ALA 11 21 ALA 9 D 12 22 ALA 10 D 12 23 ALA 11 ALA 13 24 ALA 16 ALA 18 25 ALA 17 ALA 19 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.5636676113873 VDW energy between peptide-group centers: -13.7770459170213 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.04432 2 ALA 2 ALA 5 -0.50070 3 ALA 3 ALA 5 -1.39599 4 ALA 3 ALA 6 -0.83736 5 ALA 4 ALA 6 -1.62552 6 ALA 4 ALA 7 -0.51677 7 ALA 5 ALA 7 -1.09257 8 ALA 5 ALA 8 -0.51484 9 ALA 6 ALA 8 -1.67653 10 ALA 6 ALA 9 -0.86242 11 ALA 7 ALA 9 -1.44171 12 ALA 7 ALA 10 -0.31400 13 ALA 8 ALA 10 -0.80636 14 ALA 18 ALA 20 -0.50203 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.04432 2 ALA 2 ALA 5 -0.50070 3 ALA 3 ALA 5 -1.39599 4 ALA 3 ALA 6 -0.83736 5 ALA 4 ALA 6 -1.62552 6 ALA 4 ALA 7 -0.51677 7 ALA 5 ALA 7 -1.09257 8 ALA 5 ALA 8 -0.51484 9 ALA 6 ALA 8 -1.67653 10 ALA 6 ALA 9 -0.86242 11 ALA 7 ALA 9 -1.44171 12 ALA 7 ALA 10 -0.31400 13 ALA 8 ALA 10 -0.80636 14 ALA 18 ALA 20 -0.50203 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 10 D 12 21 ALA 11 ALA 13 22 D 12 ALA 14 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.7026453289260 VDW energy between peptide-group centers: -17.4828887041495 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.63369 2 ALA 3 ALA 5 -1.25218 3 ALA 3 ALA 6 -0.50344 4 ALA 4 ALA 6 -1.05990 5 ALA 4 ALA 7 -0.51823 6 ALA 5 ALA 7 -1.25680 7 ALA 5 ALA 8 -0.63447 8 ALA 6 ALA 8 -1.15921 9 ALA 6 ALA 9 -0.69972 10 ALA 7 ALA 9 -1.51974 11 ALA 7 ALA 10 -0.42667 12 ALA 8 ALA 10 -0.90169 13 ALA 17 ALA 19 -0.70716 14 ALA 18 ALA 20 -1.03689 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.63369 2 ALA 3 ALA 5 -1.25218 3 ALA 3 ALA 6 -0.50344 4 ALA 4 ALA 6 -1.05990 5 ALA 4 ALA 7 -0.51823 6 ALA 5 ALA 7 -1.25680 7 ALA 5 ALA 8 -0.63447 8 ALA 6 ALA 8 -1.15921 9 ALA 6 ALA 9 -0.69972 10 ALA 7 ALA 9 -1.51974 11 ALA 7 ALA 10 -0.42667 12 ALA 8 ALA 10 -0.90169 13 ALA 17 ALA 19 -0.70716 14 ALA 18 ALA 20 -1.03689 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 13 ALA 15 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 17 ALA 20 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.3837243363976 VDW energy between peptide-group centers: -17.1453399772844 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.90135 2 ALA 3 ALA 5 -1.12978 3 ALA 3 ALA 6 -0.57733 4 ALA 4 ALA 6 -1.25036 5 ALA 4 ALA 7 -0.93875 6 ALA 5 ALA 7 -1.61718 7 ALA 5 ALA 8 -0.93703 8 ALA 6 ALA 8 -1.30373 9 ALA 6 ALA 9 -0.49982 10 ALA 7 ALA 9 -1.07902 11 ALA 8 ALA 10 -0.91185 12 ALA 17 ALA 19 -0.82357 13 ALA 18 ALA 20 -0.58665 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.90135 2 ALA 3 ALA 5 -1.12978 3 ALA 3 ALA 6 -0.57733 4 ALA 4 ALA 6 -1.25036 5 ALA 4 ALA 7 -0.93875 6 ALA 5 ALA 7 -1.61718 7 ALA 5 ALA 8 -0.93703 8 ALA 6 ALA 8 -1.30373 9 ALA 6 ALA 9 -0.49982 10 ALA 7 ALA 9 -1.07902 11 ALA 8 ALA 10 -0.91185 12 ALA 17 ALA 19 -0.82357 13 ALA 18 ALA 20 -0.58665 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 11 ALA 13 17 D 12 ALA 14 18 ALA 16 ALA 18 19 ALA 17 ALA 19 20 ALA 17 ALA 20 21 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.1062059389719 VDW energy between peptide-group centers: -14.3396726334130 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.93116 2 ALA 3 ALA 5 -1.18118 3 ALA 3 ALA 6 -0.51278 4 ALA 4 ALA 6 -1.56491 5 ALA 4 ALA 7 -0.62853 6 ALA 5 ALA 7 -1.32648 7 ALA 5 ALA 8 -0.40621 8 ALA 6 ALA 8 -1.22923 9 ALA 7 ALA 9 -0.86920 10 ALA 8 ALA 10 -0.58086 11 ALA 17 ALA 19 -1.09896 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.93116 2 ALA 3 ALA 5 -1.18118 3 ALA 3 ALA 6 -0.51278 4 ALA 4 ALA 6 -1.56491 5 ALA 4 ALA 7 -0.62853 6 ALA 5 ALA 7 -1.32648 7 ALA 5 ALA 8 -0.40621 8 ALA 6 ALA 8 -1.22923 9 ALA 7 ALA 9 -0.86920 10 ALA 8 ALA 10 -0.58086 11 ALA 17 ALA 19 -1.09896 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 11 ALA 13 17 ALA 16 ALA 18 18 ALA 17 ALA 19 19 ALA 18 ALA 20 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.1950374036060 VDW energy between peptide-group centers: -15.1699967999313 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.56994 2 ALA 3 ALA 5 -1.32011 3 ALA 3 ALA 6 -0.44078 4 ALA 4 ALA 6 -1.13926 5 ALA 4 ALA 7 -0.51676 6 ALA 5 ALA 7 -1.56451 7 ALA 5 ALA 8 -0.44861 8 ALA 6 ALA 8 -0.93752 9 ALA 6 ALA 9 -0.32103 10 ALA 7 ALA 9 -1.22826 11 ALA 17 ALA 19 -0.83002 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.56994 2 ALA 3 ALA 5 -1.32011 3 ALA 3 ALA 6 -0.44078 4 ALA 4 ALA 6 -1.13926 5 ALA 4 ALA 7 -0.51676 6 ALA 5 ALA 7 -1.56451 7 ALA 5 ALA 8 -0.44861 8 ALA 6 ALA 8 -0.93752 9 ALA 6 ALA 9 -0.32103 10 ALA 7 ALA 9 -1.22826 11 ALA 17 ALA 19 -0.83002 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 17 ALA 20 23 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.8319738451386 VDW energy between peptide-group centers: -15.2895555013172 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.61586 2 ALA 3 ALA 5 -1.54170 3 ALA 3 ALA 6 -0.86326 4 ALA 4 ALA 6 -1.39255 5 ALA 4 ALA 7 -0.73374 6 ALA 5 ALA 7 -1.36507 7 ALA 5 ALA 8 -0.96163 8 ALA 6 ALA 8 -1.55493 9 ALA 6 ALA 9 -0.58760 10 ALA 7 ALA 9 -1.03137 11 ALA 8 ALA 10 -0.55516 12 ALA 17 ALA 19 -0.54069 13 ALA 18 ALA 20 -0.56532 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.61586 2 ALA 3 ALA 5 -1.54170 3 ALA 3 ALA 6 -0.86326 4 ALA 4 ALA 6 -1.39255 5 ALA 4 ALA 7 -0.73374 6 ALA 5 ALA 7 -1.36507 7 ALA 5 ALA 8 -0.96163 8 ALA 6 ALA 8 -1.55493 9 ALA 6 ALA 9 -0.58760 10 ALA 7 ALA 9 -1.03137 11 ALA 8 ALA 10 -0.55516 12 ALA 17 ALA 19 -0.54069 13 ALA 18 ALA 20 -0.56532 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 17 ALA 19 21 ALA 17 ALA 20 22 ALA 17 ALA 21 23 ALA 18 ALA 20 24 ALA 18 ALA 21 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.9190053905730 VDW energy between peptide-group centers: -17.8919729970945 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60219 2 ALA 3 ALA 5 -1.43059 3 ALA 3 ALA 6 -0.65273 4 ALA 4 ALA 6 -1.19720 5 ALA 4 ALA 7 -0.61108 6 ALA 5 ALA 7 -1.43706 7 ALA 5 ALA 8 -0.83217 8 ALA 6 ALA 8 -1.52264 9 ALA 6 ALA 9 -0.69309 10 ALA 7 ALA 9 -1.15566 11 ALA 8 ALA 10 -0.57074 12 ALA 17 ALA 19 -0.59599 13 ALA 17 ALA 20 -0.41547 14 ALA 18 ALA 20 -1.09430 15 ALA 18 ALA 21 -0.30191 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60219 2 ALA 3 ALA 5 -1.43059 3 ALA 3 ALA 6 -0.65273 4 ALA 4 ALA 6 -1.19720 5 ALA 4 ALA 7 -0.61108 6 ALA 5 ALA 7 -1.43706 7 ALA 5 ALA 8 -0.83217 8 ALA 6 ALA 8 -1.52264 9 ALA 6 ALA 9 -0.69309 10 ALA 7 ALA 9 -1.15566 11 ALA 8 ALA 10 -0.57074 12 ALA 17 ALA 19 -0.59599 13 ALA 17 ALA 20 -0.41547 14 ALA 18 ALA 20 -1.09430 15 ALA 18 ALA 21 -0.30191 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 17 ALA 20 23 ALA 18 ALA 20 24 ALA 18 ALA 21 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -15.7365039153559 VDW energy between peptide-group centers: -17.1923606591663 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.95238 2 ALA 2 ALA 5 -0.39983 3 ALA 3 ALA 5 -1.34780 4 ALA 3 ALA 6 -0.57106 5 ALA 4 ALA 6 -1.16388 6 ALA 4 ALA 7 -0.50304 7 ALA 5 ALA 7 -1.31944 8 ALA 5 ALA 8 -0.51574 9 ALA 6 ALA 8 -1.22479 10 ALA 6 ALA 9 -0.50326 11 ALA 7 ALA 9 -1.31895 12 ALA 8 ALA 10 -0.70810 13 ALA 17 ALA 19 -0.80662 14 ALA 18 ALA 20 -1.08718 15 ALA 18 ALA 21 -0.58518 16 ALA 19 ALA 21 -1.42218 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.95238 2 ALA 2 ALA 5 -0.39983 3 ALA 3 ALA 5 -1.34780 4 ALA 3 ALA 6 -0.57106 5 ALA 4 ALA 6 -1.16388 6 ALA 4 ALA 7 -0.50304 7 ALA 5 ALA 7 -1.31944 8 ALA 5 ALA 8 -0.51574 9 ALA 6 ALA 8 -1.22479 10 ALA 6 ALA 9 -0.50326 11 ALA 7 ALA 9 -1.31895 12 ALA 8 ALA 10 -0.70810 13 ALA 17 ALA 19 -0.80662 14 ALA 18 ALA 20 -1.08718 15 ALA 18 ALA 21 -0.58518 16 ALA 19 ALA 21 -1.42218 Helix 1 1 10 UNRES seq: helix 2 11 Velocities reset to random values, time 8590.57 Momenta zeroed out, time 8590.57 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 7 ALA 11 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 10 D 12 22 ALA 11 ALA 13 23 D 12 ALA 14 24 ALA 13 ALA 15 25 ALA 14 ALA 16 26 ALA 16 ALA 18 27 ALA 17 ALA 19 28 ALA 18 ALA 20 29 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.3144542097641 VDW energy between peptide-group centers: -17.2394095127990 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.02392 2 ALA 2 ALA 5 -0.34473 3 ALA 3 ALA 5 -1.18567 4 ALA 3 ALA 6 -0.59074 5 ALA 4 ALA 6 -1.51164 6 ALA 4 ALA 7 -0.68955 7 ALA 5 ALA 7 -1.27294 8 ALA 5 ALA 8 -0.66176 9 ALA 6 ALA 8 -1.33970 10 ALA 6 ALA 9 -0.50125 11 ALA 7 ALA 9 -1.14332 12 ALA 7 ALA 10 -0.35069 13 ALA 8 ALA 10 -1.13384 14 ALA 18 ALA 20 -0.64985 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.02392 2 ALA 2 ALA 5 -0.34473 3 ALA 3 ALA 5 -1.18567 4 ALA 3 ALA 6 -0.59074 5 ALA 4 ALA 6 -1.51164 6 ALA 4 ALA 7 -0.68955 7 ALA 5 ALA 7 -1.27294 8 ALA 5 ALA 8 -0.66176 9 ALA 6 ALA 8 -1.33970 10 ALA 6 ALA 9 -0.50125 11 ALA 7 ALA 9 -1.14332 12 ALA 7 ALA 10 -0.35069 13 ALA 8 ALA 10 -1.13384 14 ALA 18 ALA 20 -0.64985 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 9 D 12 19 ALA 10 D 12 20 ALA 10 ALA 13 21 ALA 11 ALA 13 22 D 12 ALA 14 23 ALA 16 ALA 18 24 ALA 17 ALA 19 25 ALA 18 ALA 20 26 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8500438894851 VDW energy between peptide-group centers: -16.3744313863673 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.88096 2 ALA 2 ALA 5 -0.30741 3 ALA 3 ALA 5 -1.06858 4 ALA 3 ALA 6 -0.59367 5 ALA 4 ALA 6 -1.52803 6 ALA 4 ALA 7 -0.60258 7 ALA 5 ALA 7 -1.24824 8 ALA 5 ALA 8 -0.58032 9 ALA 6 ALA 8 -1.45240 10 ALA 6 ALA 9 -0.33085 11 ALA 7 ALA 9 -0.79447 12 ALA 8 ALA 10 -1.15168 13 ALA 18 ALA 20 -0.54949 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.88096 2 ALA 2 ALA 5 -0.30741 3 ALA 3 ALA 5 -1.06858 4 ALA 3 ALA 6 -0.59367 5 ALA 4 ALA 6 -1.52803 6 ALA 4 ALA 7 -0.60258 7 ALA 5 ALA 7 -1.24824 8 ALA 5 ALA 8 -0.58032 9 ALA 6 ALA 8 -1.45240 10 ALA 6 ALA 9 -0.33085 11 ALA 7 ALA 9 -0.79447 12 ALA 8 ALA 10 -1.15168 13 ALA 18 ALA 20 -0.54949 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 11 ALA 13 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.9163310996207 VDW energy between peptide-group centers: -14.3215067503787 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.84603 2 ALA 2 ALA 5 -0.45937 3 ALA 3 ALA 5 -1.54845 4 ALA 3 ALA 6 -0.61451 5 ALA 4 ALA 6 -1.14082 6 ALA 4 ALA 7 -0.73116 7 ALA 5 ALA 7 -1.86122 8 ALA 5 ALA 8 -0.71559 9 ALA 6 ALA 8 -1.14911 10 ALA 6 ALA 9 -0.49889 11 ALA 7 ALA 9 -1.45402 12 ALA 7 ALA 10 -0.37728 13 ALA 8 ALA 10 -0.88742 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.84603 2 ALA 2 ALA 5 -0.45937 3 ALA 3 ALA 5 -1.54845 4 ALA 3 ALA 6 -0.61451 5 ALA 4 ALA 6 -1.14082 6 ALA 4 ALA 7 -0.73116 7 ALA 5 ALA 7 -1.86122 8 ALA 5 ALA 8 -0.71559 9 ALA 6 ALA 8 -1.14911 10 ALA 6 ALA 9 -0.49889 11 ALA 7 ALA 9 -1.45402 12 ALA 7 ALA 10 -0.37728 13 ALA 8 ALA 10 -0.88742 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 16 ALA 18 21 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.2253755496571 VDW energy between peptide-group centers: -15.1220585379571 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.91147 2 ALA 3 ALA 5 -1.13878 3 ALA 3 ALA 6 -0.57201 4 ALA 4 ALA 6 -1.42047 5 ALA 4 ALA 7 -0.65255 6 ALA 5 ALA 7 -1.10810 7 ALA 5 ALA 8 -0.71495 8 ALA 6 ALA 8 -1.45247 9 ALA 6 ALA 9 -0.90258 10 ALA 7 ALA 9 -1.24546 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.91147 2 ALA 3 ALA 5 -1.13878 3 ALA 3 ALA 6 -0.57201 4 ALA 4 ALA 6 -1.42047 5 ALA 4 ALA 7 -0.65255 6 ALA 5 ALA 7 -1.10810 7 ALA 5 ALA 8 -0.71495 8 ALA 6 ALA 8 -1.45247 9 ALA 6 ALA 9 -0.90258 10 ALA 7 ALA 9 -1.24546 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 11 ALA 13 21 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.5353948120960 VDW energy between peptide-group centers: -12.9893474778881 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.79426 2 ALA 2 ALA 5 -0.43859 3 ALA 3 ALA 5 -1.53528 4 ALA 3 ALA 6 -0.77736 5 ALA 4 ALA 6 -1.20169 6 ALA 4 ALA 7 -0.54340 7 ALA 5 ALA 7 -1.41038 8 ALA 5 ALA 8 -0.79238 9 ALA 6 ALA 8 -1.58920 10 ALA 6 ALA 9 -0.60812 11 ALA 7 ALA 9 -1.16646 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.79426 2 ALA 2 ALA 5 -0.43859 3 ALA 3 ALA 5 -1.53528 4 ALA 3 ALA 6 -0.77736 5 ALA 4 ALA 6 -1.20169 6 ALA 4 ALA 7 -0.54340 7 ALA 5 ALA 7 -1.41038 8 ALA 5 ALA 8 -0.79238 9 ALA 6 ALA 8 -1.58920 10 ALA 6 ALA 9 -0.60812 11 ALA 7 ALA 9 -1.16646 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 11 ALA 13 17 ALA 14 ALA 16 18 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.2546479379969 VDW energy between peptide-group centers: -14.7767979193365 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.74683 2 ALA 2 ALA 5 -0.34303 3 ALA 3 ALA 5 -1.39692 4 ALA 3 ALA 6 -0.48492 5 ALA 4 ALA 6 -1.05488 6 ALA 4 ALA 7 -0.35919 7 ALA 5 ALA 7 -1.11542 8 ALA 5 ALA 8 -0.53391 9 ALA 6 ALA 8 -1.22123 10 ALA 6 ALA 9 -0.36947 11 ALA 7 ALA 9 -0.94530 12 ALA 8 ALA 10 -0.61467 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.74683 2 ALA 2 ALA 5 -0.34303 3 ALA 3 ALA 5 -1.39692 4 ALA 3 ALA 6 -0.48492 5 ALA 4 ALA 6 -1.05488 6 ALA 4 ALA 7 -0.35919 7 ALA 5 ALA 7 -1.11542 8 ALA 5 ALA 8 -0.53391 9 ALA 6 ALA 8 -1.22123 10 ALA 6 ALA 9 -0.36947 11 ALA 7 ALA 9 -0.94530 12 ALA 8 ALA 10 -0.61467 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0002203226467 VDW energy between peptide-group centers: -15.1993650034671 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.94721 2 ALA 3 ALA 5 -1.12601 3 ALA 3 ALA 6 -0.41585 4 ALA 4 ALA 6 -1.15458 5 ALA 4 ALA 7 -0.64542 6 ALA 5 ALA 7 -1.43448 7 ALA 5 ALA 8 -0.84698 8 ALA 6 ALA 8 -1.39420 9 ALA 6 ALA 9 -0.55224 10 ALA 7 ALA 9 -1.13587 11 ALA 8 ALA 10 -0.59246 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.94721 2 ALA 3 ALA 5 -1.12601 3 ALA 3 ALA 6 -0.41585 4 ALA 4 ALA 6 -1.15458 5 ALA 4 ALA 7 -0.64542 6 ALA 5 ALA 7 -1.43448 7 ALA 5 ALA 8 -0.84698 8 ALA 6 ALA 8 -1.39420 9 ALA 6 ALA 9 -0.55224 10 ALA 7 ALA 9 -1.13587 11 ALA 8 ALA 10 -0.59246 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 14 ALA 16 21 ALA 15 ALA 17 22 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3472147436017 VDW energy between peptide-group centers: -16.2187765817414 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.92617 2 ALA 3 ALA 5 -1.02433 3 ALA 3 ALA 6 -0.46776 4 ALA 4 ALA 6 -1.21652 5 ALA 4 ALA 7 -0.74665 6 ALA 5 ALA 7 -1.37298 7 ALA 5 ALA 8 -0.73668 8 ALA 6 ALA 8 -1.36513 9 ALA 6 ALA 9 -0.60010 10 ALA 7 ALA 9 -1.22280 11 ALA 8 ALA 10 -0.64926 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.92617 2 ALA 3 ALA 5 -1.02433 3 ALA 3 ALA 6 -0.46776 4 ALA 4 ALA 6 -1.21652 5 ALA 4 ALA 7 -0.74665 6 ALA 5 ALA 7 -1.37298 7 ALA 5 ALA 8 -0.73668 8 ALA 6 ALA 8 -1.36513 9 ALA 6 ALA 9 -0.60010 10 ALA 7 ALA 9 -1.22280 11 ALA 8 ALA 10 -0.64926 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 6 ALA 10 16 ALA 7 ALA 9 17 ALA 7 ALA 10 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 9 ALA 11 21 ALA 10 D 12 22 ALA 11 ALA 13 23 D 12 ALA 14 24 ALA 14 ALA 16 25 ALA 15 ALA 17 26 ALA 18 ALA 20 27 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.4442160545757 VDW energy between peptide-group centers: -13.5421816472660 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.01553 2 ALA 2 ALA 5 -0.50530 3 ALA 3 ALA 5 -1.54349 4 ALA 3 ALA 6 -0.69538 5 ALA 4 ALA 6 -1.24610 6 ALA 4 ALA 7 -0.65836 7 ALA 5 ALA 7 -1.71672 8 ALA 5 ALA 8 -0.63927 9 ALA 6 ALA 8 -1.30940 10 ALA 6 ALA 9 -0.67069 11 ALA 7 ALA 9 -1.43285 12 ALA 7 ALA 10 -0.41186 13 ALA 8 ALA 10 -0.84942 14 ALA 19 ALA 21 -0.67152 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.01553 2 ALA 2 ALA 5 -0.50530 3 ALA 3 ALA 5 -1.54349 4 ALA 3 ALA 6 -0.69538 5 ALA 4 ALA 6 -1.24610 6 ALA 4 ALA 7 -0.65836 7 ALA 5 ALA 7 -1.71672 8 ALA 5 ALA 8 -0.63927 9 ALA 6 ALA 8 -1.30940 10 ALA 6 ALA 9 -0.67069 11 ALA 7 ALA 9 -1.43285 12 ALA 7 ALA 10 -0.41186 13 ALA 8 ALA 10 -0.84942 14 ALA 19 ALA 21 -0.67152 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 10 D 12 21 ALA 11 ALA 13 22 ALA 15 ALA 17 23 ALA 16 ALA 18 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6684384554115 VDW energy between peptide-group centers: -15.8901396218723 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.74468 2 ALA 2 ALA 5 -0.35305 3 ALA 3 ALA 5 -1.50442 4 ALA 3 ALA 6 -0.69894 5 ALA 4 ALA 6 -1.17135 6 ALA 4 ALA 7 -0.46308 7 ALA 5 ALA 7 -1.16117 8 ALA 5 ALA 8 -0.59559 9 ALA 6 ALA 8 -1.35387 10 ALA 6 ALA 9 -0.78385 11 ALA 7 ALA 9 -1.26664 12 ALA 7 ALA 10 -0.36285 13 ALA 8 ALA 10 -0.78820 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.74468 2 ALA 2 ALA 5 -0.35305 3 ALA 3 ALA 5 -1.50442 4 ALA 3 ALA 6 -0.69894 5 ALA 4 ALA 6 -1.17135 6 ALA 4 ALA 7 -0.46308 7 ALA 5 ALA 7 -1.16117 8 ALA 5 ALA 8 -0.59559 9 ALA 6 ALA 8 -1.35387 10 ALA 6 ALA 9 -0.78385 11 ALA 7 ALA 9 -1.26664 12 ALA 7 ALA 10 -0.36285 13 ALA 8 ALA 10 -0.78820 Helix 1 1 11 UNRES seq: helix 2 12 Velocities reset to random values, time 8675.37 Momenta zeroed out, time 8675.37 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 10 D 12 21 ALA 11 ALA 13 22 ALA 14 ALA 16 23 ALA 15 ALA 17 24 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.0705561207761 VDW energy between peptide-group centers: -15.0466760670766 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.71691 2 ALA 2 ALA 5 -0.36465 3 ALA 3 ALA 5 -1.47349 4 ALA 3 ALA 6 -0.70302 5 ALA 4 ALA 6 -1.15850 6 ALA 4 ALA 7 -0.60761 7 ALA 5 ALA 7 -1.53746 8 ALA 5 ALA 8 -0.71583 9 ALA 6 ALA 8 -1.26458 10 ALA 6 ALA 9 -0.73768 11 ALA 7 ALA 9 -1.40811 12 ALA 8 ALA 10 -0.71348 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.71691 2 ALA 2 ALA 5 -0.36465 3 ALA 3 ALA 5 -1.47349 4 ALA 3 ALA 6 -0.70302 5 ALA 4 ALA 6 -1.15850 6 ALA 4 ALA 7 -0.60761 7 ALA 5 ALA 7 -1.53746 8 ALA 5 ALA 8 -0.71583 9 ALA 6 ALA 8 -1.26458 10 ALA 6 ALA 9 -0.73768 11 ALA 7 ALA 9 -1.40811 12 ALA 8 ALA 10 -0.71348 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 10 D 12 21 ALA 11 ALA 13 22 ALA 14 ALA 16 23 ALA 15 ALA 17 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6123229746559 VDW energy between peptide-group centers: -15.2511766699957 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.75525 2 ALA 2 ALA 5 -0.36279 3 ALA 3 ALA 5 -1.44940 4 ALA 3 ALA 6 -0.62000 5 ALA 4 ALA 6 -1.21419 6 ALA 4 ALA 7 -0.62126 7 ALA 5 ALA 7 -1.45152 8 ALA 5 ALA 8 -0.58055 9 ALA 6 ALA 8 -1.13429 10 ALA 6 ALA 9 -0.66414 11 ALA 7 ALA 9 -1.35625 12 ALA 7 ALA 10 -0.46688 13 ALA 8 ALA 10 -0.79115 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.75525 2 ALA 2 ALA 5 -0.36279 3 ALA 3 ALA 5 -1.44940 4 ALA 3 ALA 6 -0.62000 5 ALA 4 ALA 6 -1.21419 6 ALA 4 ALA 7 -0.62126 7 ALA 5 ALA 7 -1.45152 8 ALA 5 ALA 8 -0.58055 9 ALA 6 ALA 8 -1.13429 10 ALA 6 ALA 9 -0.66414 11 ALA 7 ALA 9 -1.35625 12 ALA 7 ALA 10 -0.46688 13 ALA 8 ALA 10 -0.79115 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 10 D 12 21 ALA 11 ALA 13 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8810814360653 VDW energy between peptide-group centers: -13.6385286764671 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.88751 2 ALA 2 ALA 5 -0.43296 3 ALA 3 ALA 5 -1.63470 4 ALA 3 ALA 6 -0.79032 5 ALA 4 ALA 6 -1.40474 6 ALA 4 ALA 7 -0.79061 7 ALA 5 ALA 7 -1.60282 8 ALA 5 ALA 8 -0.49037 9 ALA 6 ALA 8 -0.96050 10 ALA 7 ALA 9 -1.13467 11 ALA 8 ALA 10 -0.90974 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.88751 2 ALA 2 ALA 5 -0.43296 3 ALA 3 ALA 5 -1.63470 4 ALA 3 ALA 6 -0.79032 5 ALA 4 ALA 6 -1.40474 6 ALA 4 ALA 7 -0.79061 7 ALA 5 ALA 7 -1.60282 8 ALA 5 ALA 8 -0.49037 9 ALA 6 ALA 8 -0.96050 10 ALA 7 ALA 9 -1.13467 11 ALA 8 ALA 10 -0.90974 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 11 ALA 13 19 ALA 14 ALA 16 20 ALA 15 ALA 17 21 ALA 16 ALA 18 22 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.7698155534594 VDW energy between peptide-group centers: -15.8940125149817 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.72423 2 ALA 3 ALA 5 -0.79497 3 ALA 3 ALA 6 -0.39845 4 ALA 4 ALA 6 -1.36418 5 ALA 4 ALA 7 -0.61118 6 ALA 5 ALA 7 -1.19703 7 ALA 5 ALA 8 -0.59866 8 ALA 6 ALA 8 -1.35613 9 ALA 6 ALA 9 -0.42393 10 ALA 7 ALA 9 -0.92099 11 ALA 8 ALA 10 -0.83179 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.72423 2 ALA 3 ALA 5 -0.79497 3 ALA 3 ALA 6 -0.39845 4 ALA 4 ALA 6 -1.36418 5 ALA 4 ALA 7 -0.61118 6 ALA 5 ALA 7 -1.19703 7 ALA 5 ALA 8 -0.59866 8 ALA 6 ALA 8 -1.35613 9 ALA 6 ALA 9 -0.42393 10 ALA 7 ALA 9 -0.92099 11 ALA 8 ALA 10 -0.83179 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 ALA 16 ALA 18 20 ALA 17 ALA 19 21 ALA 18 ALA 20 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.8658911703304 VDW energy between peptide-group centers: -15.2229024729798 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.61928 2 ALA 3 ALA 5 -0.99342 3 ALA 4 ALA 6 -1.10600 4 ALA 4 ALA 7 -0.55111 5 ALA 5 ALA 7 -1.53745 6 ALA 5 ALA 8 -0.70659 7 ALA 6 ALA 8 -1.23391 8 ALA 6 ALA 9 -0.71180 9 ALA 7 ALA 9 -1.51154 10 ALA 8 ALA 10 -0.63812 11 ALA 17 ALA 19 -0.50314 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.61928 2 ALA 3 ALA 5 -0.99342 3 ALA 4 ALA 6 -1.10600 4 ALA 4 ALA 7 -0.55111 5 ALA 5 ALA 7 -1.53745 6 ALA 5 ALA 8 -0.70659 7 ALA 6 ALA 8 -1.23391 8 ALA 6 ALA 9 -0.71180 9 ALA 7 ALA 9 -1.51154 10 ALA 8 ALA 10 -0.63812 11 ALA 17 ALA 19 -0.50314 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 11 ALA 13 19 D 12 ALA 14 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.2027314027230 VDW energy between peptide-group centers: -14.4026291629374 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52133 2 ALA 3 ALA 5 -1.12349 3 ALA 3 ALA 6 -0.38889 4 ALA 4 ALA 6 -1.16627 5 ALA 4 ALA 7 -0.50559 6 ALA 5 ALA 7 -1.62455 7 ALA 5 ALA 8 -0.83055 8 ALA 6 ALA 8 -1.46341 9 ALA 6 ALA 9 -0.61104 10 ALA 7 ALA 9 -1.23554 11 ALA 8 ALA 10 -0.74871 12 ALA 17 ALA 19 -0.53068 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52133 2 ALA 3 ALA 5 -1.12349 3 ALA 3 ALA 6 -0.38889 4 ALA 4 ALA 6 -1.16627 5 ALA 4 ALA 7 -0.50559 6 ALA 5 ALA 7 -1.62455 7 ALA 5 ALA 8 -0.83055 8 ALA 6 ALA 8 -1.46341 9 ALA 6 ALA 9 -0.61104 10 ALA 7 ALA 9 -1.23554 11 ALA 8 ALA 10 -0.74871 12 ALA 17 ALA 19 -0.53068 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3602714047669 VDW energy between peptide-group centers: -14.7514323038303 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.66250 2 ALA 3 ALA 5 -1.56978 3 ALA 3 ALA 6 -0.86598 4 ALA 4 ALA 6 -1.33290 5 ALA 4 ALA 7 -0.66496 6 ALA 5 ALA 7 -1.31338 7 ALA 5 ALA 8 -0.64245 8 ALA 6 ALA 8 -1.31581 9 ALA 6 ALA 9 -0.46360 10 ALA 7 ALA 9 -1.04619 11 ALA 8 ALA 10 -0.60296 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.66250 2 ALA 3 ALA 5 -1.56978 3 ALA 3 ALA 6 -0.86598 4 ALA 4 ALA 6 -1.33290 5 ALA 4 ALA 7 -0.66496 6 ALA 5 ALA 7 -1.31338 7 ALA 5 ALA 8 -0.64245 8 ALA 6 ALA 8 -1.31581 9 ALA 6 ALA 9 -0.46360 10 ALA 7 ALA 9 -1.04619 11 ALA 8 ALA 10 -0.60296 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 11 ALA 13 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8221289072563 VDW energy between peptide-group centers: -15.4394630404781 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.65861 2 ALA 3 ALA 5 -1.40592 3 ALA 3 ALA 6 -0.60079 4 ALA 4 ALA 6 -1.15136 5 ALA 4 ALA 7 -0.70586 6 ALA 5 ALA 7 -1.53736 7 ALA 5 ALA 8 -0.71672 8 ALA 6 ALA 8 -1.24653 9 ALA 6 ALA 9 -0.69116 10 ALA 7 ALA 9 -1.45413 11 ALA 8 ALA 10 -0.56933 12 ALA 17 ALA 19 -0.50517 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.65861 2 ALA 3 ALA 5 -1.40592 3 ALA 3 ALA 6 -0.60079 4 ALA 4 ALA 6 -1.15136 5 ALA 4 ALA 7 -0.70586 6 ALA 5 ALA 7 -1.53736 7 ALA 5 ALA 8 -0.71672 8 ALA 6 ALA 8 -1.24653 9 ALA 6 ALA 9 -0.69116 10 ALA 7 ALA 9 -1.45413 11 ALA 8 ALA 10 -0.56933 12 ALA 17 ALA 19 -0.50517 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 7 ALA 11 18 ALA 8 ALA 10 19 ALA 8 ALA 11 20 ALA 9 ALA 11 21 ALA 16 ALA 18 22 ALA 17 ALA 19 23 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.0973652065311 VDW energy between peptide-group centers: -14.4291894322658 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.61175 2 ALA 3 ALA 5 -1.24287 3 ALA 3 ALA 6 -0.58964 4 ALA 4 ALA 6 -1.38292 5 ALA 4 ALA 7 -0.57570 6 ALA 5 ALA 7 -1.29595 7 ALA 5 ALA 8 -0.75679 8 ALA 6 ALA 8 -1.57932 9 ALA 6 ALA 9 -0.76758 10 ALA 7 ALA 9 -1.19900 11 ALA 7 ALA 10 -0.46792 12 ALA 8 ALA 10 -1.03798 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.61175 2 ALA 3 ALA 5 -1.24287 3 ALA 3 ALA 6 -0.58964 4 ALA 4 ALA 6 -1.38292 5 ALA 4 ALA 7 -0.57570 6 ALA 5 ALA 7 -1.29595 7 ALA 5 ALA 8 -0.75679 8 ALA 6 ALA 8 -1.57932 9 ALA 6 ALA 9 -0.76758 10 ALA 7 ALA 9 -1.19900 11 ALA 7 ALA 10 -0.46792 12 ALA 8 ALA 10 -1.03798 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 11 ALA 13 21 ALA 17 ALA 19 22 ALA 18 ALA 20 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -14.1915490596829 VDW energy between peptide-group centers: -13.4190572181944 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.84212 2 ALA 2 ALA 5 -0.38046 3 ALA 3 ALA 5 -1.49585 4 ALA 3 ALA 6 -0.72671 5 ALA 4 ALA 6 -1.30944 6 ALA 4 ALA 7 -0.69782 7 ALA 5 ALA 7 -1.51948 8 ALA 5 ALA 8 -0.73947 9 ALA 6 ALA 8 -1.38427 10 ALA 6 ALA 9 -0.56401 11 ALA 7 ALA 9 -1.34347 12 ALA 7 ALA 10 -0.53448 13 ALA 8 ALA 10 -1.23998 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.84212 2 ALA 2 ALA 5 -0.38046 3 ALA 3 ALA 5 -1.49585 4 ALA 3 ALA 6 -0.72671 5 ALA 4 ALA 6 -1.30944 6 ALA 4 ALA 7 -0.69782 7 ALA 5 ALA 7 -1.51948 8 ALA 5 ALA 8 -0.73947 9 ALA 6 ALA 8 -1.38427 10 ALA 6 ALA 9 -0.56401 11 ALA 7 ALA 9 -1.34347 12 ALA 7 ALA 10 -0.53448 13 ALA 8 ALA 10 -1.23998 Helix 1 1 11 UNRES seq: helix 2 12 Velocities reset to random values, time 8768.11 Momenta zeroed out, time 8768.11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 20 ALA 16 ALA 18 21 ALA 17 ALA 19 22 ALA 18 ALA 20 23 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0803825813964 VDW energy between peptide-group centers: -16.2360556222319 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.76668 2 ALA 3 ALA 5 -1.00403 3 ALA 3 ALA 6 -0.49584 4 ALA 4 ALA 6 -1.26854 5 ALA 4 ALA 7 -0.69292 6 ALA 5 ALA 7 -1.40996 7 ALA 5 ALA 8 -0.63534 8 ALA 6 ALA 8 -1.31263 9 ALA 6 ALA 9 -0.43740 10 ALA 7 ALA 9 -1.07979 11 ALA 8 ALA 10 -0.68705 12 ALA 17 ALA 19 -0.76787 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.76668 2 ALA 3 ALA 5 -1.00403 3 ALA 3 ALA 6 -0.49584 4 ALA 4 ALA 6 -1.26854 5 ALA 4 ALA 7 -0.69292 6 ALA 5 ALA 7 -1.40996 7 ALA 5 ALA 8 -0.63534 8 ALA 6 ALA 8 -1.31263 9 ALA 6 ALA 9 -0.43740 10 ALA 7 ALA 9 -1.07979 11 ALA 8 ALA 10 -0.68705 12 ALA 17 ALA 19 -0.76787 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 10 D 12 21 ALA 11 ALA 13 22 ALA 16 ALA 18 23 ALA 17 ALA 19 24 ALA 18 ALA 20 25 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.9904696638867 VDW energy between peptide-group centers: -14.0560862549781 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.74230 2 ALA 2 ALA 5 -0.31596 3 ALA 3 ALA 5 -1.47452 4 ALA 3 ALA 6 -0.56318 5 ALA 4 ALA 6 -1.10711 6 ALA 4 ALA 7 -0.60704 7 ALA 5 ALA 7 -1.67295 8 ALA 5 ALA 8 -0.69291 9 ALA 6 ALA 8 -1.15267 10 ALA 6 ALA 9 -0.72913 11 ALA 7 ALA 9 -1.63353 12 ALA 7 ALA 10 -0.32820 13 ALA 8 ALA 10 -0.69219 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.74230 2 ALA 2 ALA 5 -0.31596 3 ALA 3 ALA 5 -1.47452 4 ALA 3 ALA 6 -0.56318 5 ALA 4 ALA 6 -1.10711 6 ALA 4 ALA 7 -0.60704 7 ALA 5 ALA 7 -1.67295 8 ALA 5 ALA 8 -0.69291 9 ALA 6 ALA 8 -1.15267 10 ALA 6 ALA 9 -0.72913 11 ALA 7 ALA 9 -1.63353 12 ALA 7 ALA 10 -0.32820 13 ALA 8 ALA 10 -0.69219 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 10 D 12 19 ALA 10 ALA 13 20 ALA 11 ALA 13 21 D 12 ALA 14 22 ALA 16 ALA 18 23 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.1306087184812 VDW energy between peptide-group centers: -14.7242147177022 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.64250 2 ALA 2 ALA 5 -0.32037 3 ALA 3 ALA 5 -1.46872 4 ALA 3 ALA 6 -0.64252 5 ALA 4 ALA 6 -1.13594 6 ALA 4 ALA 7 -0.40313 7 ALA 5 ALA 7 -1.23346 8 ALA 5 ALA 8 -0.59578 9 ALA 6 ALA 8 -1.29228 10 ALA 6 ALA 9 -0.65831 11 ALA 7 ALA 9 -1.31319 12 ALA 7 ALA 10 -0.38305 13 ALA 8 ALA 10 -0.97129 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.64250 2 ALA 2 ALA 5 -0.32037 3 ALA 3 ALA 5 -1.46872 4 ALA 3 ALA 6 -0.64252 5 ALA 4 ALA 6 -1.13594 6 ALA 4 ALA 7 -0.40313 7 ALA 5 ALA 7 -1.23346 8 ALA 5 ALA 8 -0.59578 9 ALA 6 ALA 8 -1.29228 10 ALA 6 ALA 9 -0.65831 11 ALA 7 ALA 9 -1.31319 12 ALA 7 ALA 10 -0.38305 13 ALA 8 ALA 10 -0.97129 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 9 D 12 20 ALA 10 D 12 21 ALA 10 ALA 13 22 ALA 11 ALA 13 23 D 12 ALA 14 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.2744277406198 VDW energy between peptide-group centers: -13.9873374502843 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.70598 2 ALA 2 ALA 5 -0.32583 3 ALA 3 ALA 5 -1.47132 4 ALA 3 ALA 6 -0.67275 5 ALA 4 ALA 6 -1.17275 6 ALA 4 ALA 7 -0.57256 7 ALA 5 ALA 7 -1.27609 8 ALA 5 ALA 8 -0.45013 9 ALA 6 ALA 8 -0.94715 10 ALA 6 ALA 9 -0.55097 11 ALA 7 ALA 9 -1.65638 12 ALA 7 ALA 10 -0.48398 13 ALA 8 ALA 10 -0.89986 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.70598 2 ALA 2 ALA 5 -0.32583 3 ALA 3 ALA 5 -1.47132 4 ALA 3 ALA 6 -0.67275 5 ALA 4 ALA 6 -1.17275 6 ALA 4 ALA 7 -0.57256 7 ALA 5 ALA 7 -1.27609 8 ALA 5 ALA 8 -0.45013 9 ALA 6 ALA 8 -0.94715 10 ALA 6 ALA 9 -0.55097 11 ALA 7 ALA 9 -1.65638 12 ALA 7 ALA 10 -0.48398 13 ALA 8 ALA 10 -0.89986 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 9 D 12 21 ALA 10 D 12 22 ALA 11 ALA 13 23 ALA 16 ALA 18 24 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.0633721167855 VDW energy between peptide-group centers: -13.3016655194526 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.60073 2 ALA 3 ALA 5 -1.28562 3 ALA 3 ALA 6 -0.58286 4 ALA 4 ALA 6 -1.41787 5 ALA 4 ALA 7 -0.93622 6 ALA 5 ALA 7 -1.53768 7 ALA 5 ALA 8 -0.61271 8 ALA 6 ALA 8 -1.11082 9 ALA 6 ALA 9 -0.56900 10 ALA 7 ALA 9 -1.42443 11 ALA 7 ALA 10 -0.61401 12 ALA 8 ALA 10 -1.09942 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.60073 2 ALA 3 ALA 5 -1.28562 3 ALA 3 ALA 6 -0.58286 4 ALA 4 ALA 6 -1.41787 5 ALA 4 ALA 7 -0.93622 6 ALA 5 ALA 7 -1.53768 7 ALA 5 ALA 8 -0.61271 8 ALA 6 ALA 8 -1.11082 9 ALA 6 ALA 9 -0.56900 10 ALA 7 ALA 9 -1.42443 11 ALA 7 ALA 10 -0.61401 12 ALA 8 ALA 10 -1.09942 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 9 D 12 18 ALA 10 D 12 19 ALA 14 ALA 16 20 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.4850223688788 VDW energy between peptide-group centers: -13.7003551877812 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.76833 2 ALA 3 ALA 5 -1.22747 3 ALA 3 ALA 6 -0.40509 4 ALA 4 ALA 6 -1.12169 5 ALA 4 ALA 7 -0.66381 6 ALA 5 ALA 7 -1.67446 7 ALA 5 ALA 8 -0.64455 8 ALA 6 ALA 8 -1.09239 9 ALA 6 ALA 9 -0.38126 10 ALA 7 ALA 9 -1.18060 11 ALA 7 ALA 10 -0.30942 12 ALA 8 ALA 10 -0.81630 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.76833 2 ALA 3 ALA 5 -1.22747 3 ALA 3 ALA 6 -0.40509 4 ALA 4 ALA 6 -1.12169 5 ALA 4 ALA 7 -0.66381 6 ALA 5 ALA 7 -1.67446 7 ALA 5 ALA 8 -0.64455 8 ALA 6 ALA 8 -1.09239 9 ALA 6 ALA 9 -0.38126 10 ALA 7 ALA 9 -1.18060 11 ALA 7 ALA 10 -0.30942 12 ALA 8 ALA 10 -0.81630 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 11 ALA 13 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.4750323573721 VDW energy between peptide-group centers: -12.5261044512427 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.65440 2 ALA 3 ALA 5 -1.40305 3 ALA 3 ALA 6 -0.56732 4 ALA 4 ALA 6 -1.17404 5 ALA 4 ALA 7 -0.54645 6 ALA 5 ALA 7 -1.54543 7 ALA 5 ALA 8 -0.76083 8 ALA 6 ALA 8 -1.52331 9 ALA 6 ALA 9 -0.48179 10 ALA 7 ALA 9 -1.00965 11 ALA 8 ALA 10 -0.51988 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.65440 2 ALA 3 ALA 5 -1.40305 3 ALA 3 ALA 6 -0.56732 4 ALA 4 ALA 6 -1.17404 5 ALA 4 ALA 7 -0.54645 6 ALA 5 ALA 7 -1.54543 7 ALA 5 ALA 8 -0.76083 8 ALA 6 ALA 8 -1.52331 9 ALA 6 ALA 9 -0.48179 10 ALA 7 ALA 9 -1.00965 11 ALA 8 ALA 10 -0.51988 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 11 ALA 13 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0864214423219 VDW energy between peptide-group centers: -12.2829821986026 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.67569 2 ALA 3 ALA 5 -1.50541 3 ALA 3 ALA 6 -0.86914 4 ALA 4 ALA 6 -1.40262 5 ALA 4 ALA 7 -0.59651 6 ALA 5 ALA 7 -1.38603 7 ALA 5 ALA 8 -0.71458 8 ALA 6 ALA 8 -1.42475 9 ALA 6 ALA 9 -0.65459 10 ALA 7 ALA 9 -1.18752 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.67569 2 ALA 3 ALA 5 -1.50541 3 ALA 3 ALA 6 -0.86914 4 ALA 4 ALA 6 -1.40262 5 ALA 4 ALA 7 -0.59651 6 ALA 5 ALA 7 -1.38603 7 ALA 5 ALA 8 -0.71458 8 ALA 6 ALA 8 -1.42475 9 ALA 6 ALA 9 -0.65459 10 ALA 7 ALA 9 -1.18752 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 11 ALA 13 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3113426315287 VDW energy between peptide-group centers: -12.8435686642631 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.71257 2 ALA 3 ALA 5 -1.39683 3 ALA 3 ALA 6 -0.75328 4 ALA 4 ALA 6 -1.28364 5 ALA 4 ALA 7 -0.55615 6 ALA 5 ALA 7 -1.17519 7 ALA 5 ALA 8 -0.76626 8 ALA 6 ALA 8 -1.62810 9 ALA 6 ALA 9 -0.87068 10 ALA 7 ALA 9 -1.27883 11 ALA 8 ALA 10 -0.52281 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.71257 2 ALA 3 ALA 5 -1.39683 3 ALA 3 ALA 6 -0.75328 4 ALA 4 ALA 6 -1.28364 5 ALA 4 ALA 7 -0.55615 6 ALA 5 ALA 7 -1.17519 7 ALA 5 ALA 8 -0.76626 8 ALA 6 ALA 8 -1.62810 9 ALA 6 ALA 9 -0.87068 10 ALA 7 ALA 9 -1.27883 11 ALA 8 ALA 10 -0.52281 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 10 D 12 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.1243624777810 VDW energy between peptide-group centers: -13.1941453179666 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.65583 2 ALA 3 ALA 5 -1.40675 3 ALA 3 ALA 6 -0.66537 4 ALA 4 ALA 6 -1.30587 5 ALA 4 ALA 7 -0.50330 6 ALA 5 ALA 7 -1.11131 7 ALA 5 ALA 8 -0.41546 8 ALA 6 ALA 8 -1.00239 9 ALA 6 ALA 9 -0.55352 10 ALA 7 ALA 9 -1.48808 11 ALA 8 ALA 10 -0.72885 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.65583 2 ALA 3 ALA 5 -1.40675 3 ALA 3 ALA 6 -0.66537 4 ALA 4 ALA 6 -1.30587 5 ALA 4 ALA 7 -0.50330 6 ALA 5 ALA 7 -1.11131 7 ALA 5 ALA 8 -0.41546 8 ALA 6 ALA 8 -1.00239 9 ALA 6 ALA 9 -0.55352 10 ALA 7 ALA 9 -1.48808 11 ALA 8 ALA 10 -0.72885 Helix 1 2 10 UNRES seq: helix 3 11 Velocities reset to random values, time 8861.24 Momenta zeroed out, time 8861.24 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 14 ALA 16 20 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8647870817058 VDW energy between peptide-group centers: -10.9602532295949 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.59539 2 ALA 3 ALA 5 -1.16822 3 ALA 3 ALA 6 -0.55591 4 ALA 4 ALA 6 -1.47398 5 ALA 4 ALA 7 -0.69078 6 ALA 5 ALA 7 -1.66026 7 ALA 5 ALA 8 -0.70235 8 ALA 6 ALA 8 -1.43268 9 ALA 6 ALA 9 -0.53005 10 ALA 7 ALA 9 -1.25121 11 ALA 7 ALA 10 -0.46109 12 ALA 8 ALA 10 -1.28718 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.59539 2 ALA 3 ALA 5 -1.16822 3 ALA 3 ALA 6 -0.55591 4 ALA 4 ALA 6 -1.47398 5 ALA 4 ALA 7 -0.69078 6 ALA 5 ALA 7 -1.66026 7 ALA 5 ALA 8 -0.70235 8 ALA 6 ALA 8 -1.43268 9 ALA 6 ALA 9 -0.53005 10 ALA 7 ALA 9 -1.25121 11 ALA 7 ALA 10 -0.46109 12 ALA 8 ALA 10 -1.28718 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 10 D 12 16 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.5949908229259 VDW energy between peptide-group centers: -12.7081176452962 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.64807 2 ALA 3 ALA 5 -1.46135 3 ALA 3 ALA 6 -0.47879 4 ALA 4 ALA 6 -1.11119 5 ALA 5 ALA 7 -1.11171 6 ALA 5 ALA 8 -0.41338 7 ALA 6 ALA 8 -1.31943 8 ALA 6 ALA 9 -0.60907 9 ALA 7 ALA 9 -1.37079 10 ALA 8 ALA 10 -0.57986 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.64807 2 ALA 3 ALA 5 -1.46135 3 ALA 3 ALA 6 -0.47879 4 ALA 4 ALA 6 -1.11119 5 ALA 5 ALA 7 -1.11171 6 ALA 5 ALA 8 -0.41338 7 ALA 6 ALA 8 -1.31943 8 ALA 6 ALA 9 -0.60907 9 ALA 7 ALA 9 -1.37079 10 ALA 8 ALA 10 -0.57986 Helix 1 4 10 UNRES seq: helix 5 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.8986564688320 VDW energy between peptide-group centers: -13.0941241083746 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.61358 2 ALA 3 ALA 5 -1.43466 3 ALA 3 ALA 6 -0.65386 4 ALA 4 ALA 6 -1.18613 5 ALA 4 ALA 7 -0.49758 6 ALA 5 ALA 7 -1.47201 7 ALA 5 ALA 8 -0.69200 8 ALA 6 ALA 8 -1.32014 9 ALA 6 ALA 9 -0.76344 10 ALA 7 ALA 9 -1.34007 11 ALA 8 ALA 10 -0.54377 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.61358 2 ALA 3 ALA 5 -1.43466 3 ALA 3 ALA 6 -0.65386 4 ALA 4 ALA 6 -1.18613 5 ALA 4 ALA 7 -0.49758 6 ALA 5 ALA 7 -1.47201 7 ALA 5 ALA 8 -0.69200 8 ALA 6 ALA 8 -1.32014 9 ALA 6 ALA 9 -0.76344 10 ALA 7 ALA 9 -1.34007 11 ALA 8 ALA 10 -0.54377 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 10 D 12 21 ALA 14 ALA 16 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8231232388799 VDW energy between peptide-group centers: -13.1473107833125 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.99416 2 ALA 2 ALA 5 -0.47635 3 ALA 3 ALA 5 -1.59043 4 ALA 3 ALA 6 -0.94748 5 ALA 4 ALA 6 -1.43762 6 ALA 4 ALA 7 -0.71655 7 ALA 5 ALA 7 -1.29254 8 ALA 5 ALA 8 -0.64616 9 ALA 6 ALA 8 -1.32688 10 ALA 6 ALA 9 -0.58015 11 ALA 7 ALA 9 -1.07431 12 ALA 8 ALA 10 -0.58899 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.99416 2 ALA 2 ALA 5 -0.47635 3 ALA 3 ALA 5 -1.59043 4 ALA 3 ALA 6 -0.94748 5 ALA 4 ALA 6 -1.43762 6 ALA 4 ALA 7 -0.71655 7 ALA 5 ALA 7 -1.29254 8 ALA 5 ALA 8 -0.64616 9 ALA 6 ALA 8 -1.32688 10 ALA 6 ALA 9 -0.58015 11 ALA 7 ALA 9 -1.07431 12 ALA 8 ALA 10 -0.58899 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 11 ALA 13 21 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.7745423069816 VDW energy between peptide-group centers: -13.1057011407001 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.75092 2 ALA 3 ALA 5 -1.33983 3 ALA 3 ALA 6 -0.47475 4 ALA 4 ALA 6 -1.29227 5 ALA 4 ALA 7 -0.70712 6 ALA 5 ALA 7 -1.58664 7 ALA 5 ALA 8 -0.61306 8 ALA 6 ALA 8 -1.09628 9 ALA 6 ALA 9 -0.50297 10 ALA 7 ALA 9 -1.28172 11 ALA 7 ALA 10 -0.31286 12 ALA 8 ALA 10 -0.69050 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.75092 2 ALA 3 ALA 5 -1.33983 3 ALA 3 ALA 6 -0.47475 4 ALA 4 ALA 6 -1.29227 5 ALA 4 ALA 7 -0.70712 6 ALA 5 ALA 7 -1.58664 7 ALA 5 ALA 8 -0.61306 8 ALA 6 ALA 8 -1.09628 9 ALA 6 ALA 9 -0.50297 10 ALA 7 ALA 9 -1.28172 11 ALA 7 ALA 10 -0.31286 12 ALA 8 ALA 10 -0.69050 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 14 ALA 16 20 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0490445761373 VDW energy between peptide-group centers: -12.5762953456827 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.79786 2 ALA 3 ALA 5 -1.04661 3 ALA 3 ALA 6 -0.36754 4 ALA 4 ALA 6 -1.36908 5 ALA 4 ALA 7 -0.65799 6 ALA 5 ALA 7 -1.49976 7 ALA 5 ALA 8 -0.69441 8 ALA 6 ALA 8 -1.52043 9 ALA 6 ALA 9 -0.56655 10 ALA 7 ALA 9 -1.21451 11 ALA 7 ALA 10 -0.37537 12 ALA 8 ALA 10 -0.88041 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.79786 2 ALA 3 ALA 5 -1.04661 3 ALA 3 ALA 6 -0.36754 4 ALA 4 ALA 6 -1.36908 5 ALA 4 ALA 7 -0.65799 6 ALA 5 ALA 7 -1.49976 7 ALA 5 ALA 8 -0.69441 8 ALA 6 ALA 8 -1.52043 9 ALA 6 ALA 9 -0.56655 10 ALA 7 ALA 9 -1.21451 11 ALA 7 ALA 10 -0.37537 12 ALA 8 ALA 10 -0.88041 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 13 ALA 15 21 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.9983188410196 VDW energy between peptide-group centers: -13.8246097929412 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.71584 2 ALA 3 ALA 5 -1.02622 3 ALA 3 ALA 6 -0.52130 4 ALA 4 ALA 6 -1.29459 5 ALA 4 ALA 7 -0.77517 6 ALA 5 ALA 7 -1.44101 7 ALA 5 ALA 8 -0.82424 8 ALA 6 ALA 8 -1.56062 9 ALA 6 ALA 9 -0.55525 10 ALA 7 ALA 9 -1.10050 11 ALA 8 ALA 10 -0.74794 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.71584 2 ALA 3 ALA 5 -1.02622 3 ALA 3 ALA 6 -0.52130 4 ALA 4 ALA 6 -1.29459 5 ALA 4 ALA 7 -0.77517 6 ALA 5 ALA 7 -1.44101 7 ALA 5 ALA 8 -0.82424 8 ALA 6 ALA 8 -1.56062 9 ALA 6 ALA 9 -0.55525 10 ALA 7 ALA 9 -1.10050 11 ALA 8 ALA 10 -0.74794 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 11 ALA 13 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.2932772237087 VDW energy between peptide-group centers: -13.5561226215995 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.90955 2 ALA 2 ALA 5 -0.38976 3 ALA 3 ALA 5 -1.41874 4 ALA 3 ALA 6 -0.82946 5 ALA 4 ALA 6 -1.51961 6 ALA 4 ALA 7 -0.67312 7 ALA 5 ALA 7 -1.16352 8 ALA 5 ALA 8 -0.51552 9 ALA 6 ALA 8 -1.11857 10 ALA 6 ALA 9 -0.57036 11 ALA 7 ALA 9 -1.25586 12 ALA 8 ALA 10 -0.74254 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.90955 2 ALA 2 ALA 5 -0.38976 3 ALA 3 ALA 5 -1.41874 4 ALA 3 ALA 6 -0.82946 5 ALA 4 ALA 6 -1.51961 6 ALA 4 ALA 7 -0.67312 7 ALA 5 ALA 7 -1.16352 8 ALA 5 ALA 8 -0.51552 9 ALA 6 ALA 8 -1.11857 10 ALA 6 ALA 9 -0.57036 11 ALA 7 ALA 9 -1.25586 12 ALA 8 ALA 10 -0.74254 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 6 ALA 10 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 10 D 12 21 ALA 11 ALA 13 22 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.4098338101252 VDW energy between peptide-group centers: -12.4150398214956 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.93530 2 ALA 2 ALA 5 -0.37375 3 ALA 3 ALA 5 -1.45010 4 ALA 3 ALA 6 -0.77275 5 ALA 4 ALA 6 -1.50936 6 ALA 4 ALA 7 -0.58216 7 ALA 5 ALA 7 -1.27982 8 ALA 5 ALA 8 -0.60118 9 ALA 6 ALA 8 -1.39181 10 ALA 6 ALA 9 -0.74287 11 ALA 7 ALA 9 -1.31669 12 ALA 7 ALA 10 -0.44293 13 ALA 8 ALA 10 -1.02522 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.93530 2 ALA 2 ALA 5 -0.37375 3 ALA 3 ALA 5 -1.45010 4 ALA 3 ALA 6 -0.77275 5 ALA 4 ALA 6 -1.50936 6 ALA 4 ALA 7 -0.58216 7 ALA 5 ALA 7 -1.27982 8 ALA 5 ALA 8 -0.60118 9 ALA 6 ALA 8 -1.39181 10 ALA 6 ALA 9 -0.74287 11 ALA 7 ALA 9 -1.31669 12 ALA 7 ALA 10 -0.44293 13 ALA 8 ALA 10 -1.02522 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 20 ALA 11 ALA 13 21 ALA 15 ALA 17 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8831761448481 VDW energy between peptide-group centers: -13.2267305579558 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.91962 2 ALA 2 ALA 5 -0.39165 3 ALA 3 ALA 5 -1.49477 4 ALA 3 ALA 6 -0.71132 5 ALA 4 ALA 6 -1.47596 6 ALA 4 ALA 7 -0.60289 7 ALA 5 ALA 7 -1.36279 8 ALA 5 ALA 8 -0.66700 9 ALA 6 ALA 8 -1.29334 10 ALA 6 ALA 9 -0.61584 11 ALA 7 ALA 9 -1.15643 12 ALA 7 ALA 10 -0.34025 13 ALA 8 ALA 10 -0.86865 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.91962 2 ALA 2 ALA 5 -0.39165 3 ALA 3 ALA 5 -1.49477 4 ALA 3 ALA 6 -0.71132 5 ALA 4 ALA 6 -1.47596 6 ALA 4 ALA 7 -0.60289 7 ALA 5 ALA 7 -1.36279 8 ALA 5 ALA 8 -0.66700 9 ALA 6 ALA 8 -1.29334 10 ALA 6 ALA 9 -0.61584 11 ALA 7 ALA 9 -1.15643 12 ALA 7 ALA 10 -0.34025 13 ALA 8 ALA 10 -0.86865 Helix 1 1 11 UNRES seq: helix 2 12 Velocities reset to random values, time 8951.08 Momenta zeroed out, time 8951.08 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 5 ALA 9 13 ALA 6 ALA 8 14 ALA 6 ALA 9 15 ALA 7 ALA 9 16 ALA 7 ALA 10 17 ALA 8 ALA 10 18 ALA 8 ALA 11 19 ALA 9 ALA 11 20 ALA 10 D 12 21 ALA 14 ALA 16 22 ALA 15 ALA 17 23 ALA 18 ALA 20 24 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6508354342352 VDW energy between peptide-group centers: -13.4661029750955 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.02991 2 ALA 2 ALA 5 -0.46369 3 ALA 3 ALA 5 -1.69143 4 ALA 3 ALA 6 -0.80747 5 ALA 4 ALA 6 -1.38325 6 ALA 4 ALA 7 -0.79099 7 ALA 5 ALA 7 -1.43742 8 ALA 5 ALA 8 -0.58285 9 ALA 6 ALA 8 -1.12354 10 ALA 6 ALA 9 -0.45817 11 ALA 7 ALA 9 -1.09691 12 ALA 8 ALA 10 -0.50971 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.02991 2 ALA 2 ALA 5 -0.46369 3 ALA 3 ALA 5 -1.69143 4 ALA 3 ALA 6 -0.80747 5 ALA 4 ALA 6 -1.38325 6 ALA 4 ALA 7 -0.79099 7 ALA 5 ALA 7 -1.43742 8 ALA 5 ALA 8 -0.58285 9 ALA 6 ALA 8 -1.12354 10 ALA 6 ALA 9 -0.45817 11 ALA 7 ALA 9 -1.09691 12 ALA 8 ALA 10 -0.50971 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 8 ALA 11 16 ALA 9 ALA 11 17 ALA 10 D 12 18 ALA 15 ALA 17 19 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.6569408041851 VDW energy between peptide-group centers: -14.6940223721547 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.91688 2 ALA 2 ALA 5 -0.42774 3 ALA 3 ALA 5 -1.52658 4 ALA 3 ALA 6 -0.67881 5 ALA 4 ALA 6 -1.31843 6 ALA 4 ALA 7 -0.36161 7 ALA 5 ALA 7 -0.97122 8 ALA 5 ALA 8 -0.55850 9 ALA 6 ALA 8 -1.42853 10 ALA 6 ALA 9 -0.49821 11 ALA 7 ALA 9 -0.82010 12 ALA 8 ALA 10 -0.92118 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.91688 2 ALA 2 ALA 5 -0.42774 3 ALA 3 ALA 5 -1.52658 4 ALA 3 ALA 6 -0.67881 5 ALA 4 ALA 6 -1.31843 6 ALA 4 ALA 7 -0.36161 7 ALA 5 ALA 7 -0.97122 8 ALA 5 ALA 8 -0.55850 9 ALA 6 ALA 8 -1.42853 10 ALA 6 ALA 9 -0.49821 11 ALA 7 ALA 9 -0.82010 12 ALA 8 ALA 10 -0.92118 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.6963334354470 VDW energy between peptide-group centers: -12.9407417487479 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.85599 2 ALA 2 ALA 5 -0.46728 3 ALA 3 ALA 5 -1.60279 4 ALA 3 ALA 6 -0.55472 5 ALA 4 ALA 6 -0.95602 6 ALA 4 ALA 7 -0.40969 7 ALA 5 ALA 7 -1.44046 8 ALA 5 ALA 8 -0.59361 9 ALA 6 ALA 8 -1.26247 10 ALA 6 ALA 9 -0.58842 11 ALA 7 ALA 9 -1.28032 12 ALA 7 ALA 10 -0.64664 13 ALA 8 ALA 10 -1.17526 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.85599 2 ALA 2 ALA 5 -0.46728 3 ALA 3 ALA 5 -1.60279 4 ALA 3 ALA 6 -0.55472 5 ALA 4 ALA 6 -0.95602 6 ALA 4 ALA 7 -0.40969 7 ALA 5 ALA 7 -1.44046 8 ALA 5 ALA 8 -0.59361 9 ALA 6 ALA 8 -1.26247 10 ALA 6 ALA 9 -0.58842 11 ALA 7 ALA 9 -1.28032 12 ALA 7 ALA 10 -0.64664 13 ALA 8 ALA 10 -1.17526 Helix 1 1 11 UNRES seq: helix 2 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.3562079960434 VDW energy between peptide-group centers: -13.5312711136078 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -1.27700 2 ALA 2 ALA 5 -0.45826 3 ALA 3 ALA 5 -1.17409 4 ALA 3 ALA 6 -0.76837 5 ALA 4 ALA 6 -1.57046 6 ALA 4 ALA 7 -0.77292 7 ALA 5 ALA 7 -1.08352 8 ALA 5 ALA 8 -0.46268 9 ALA 6 ALA 8 -1.11800 10 ALA 6 ALA 9 -0.46870 11 ALA 7 ALA 9 -1.12191 12 ALA 8 ALA 10 -0.87271 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -1.27700 2 ALA 2 ALA 5 -0.45826 3 ALA 3 ALA 5 -1.17409 4 ALA 3 ALA 6 -0.76837 5 ALA 4 ALA 6 -1.57046 6 ALA 4 ALA 7 -0.77292 7 ALA 5 ALA 7 -1.08352 8 ALA 5 ALA 8 -0.46268 9 ALA 6 ALA 8 -1.11800 10 ALA 6 ALA 9 -0.46870 11 ALA 7 ALA 9 -1.12191 12 ALA 8 ALA 10 -0.87271 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.1529073829805 VDW energy between peptide-group centers: -13.2025907267924 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.93332 2 ALA 3 ALA 5 -1.09604 3 ALA 3 ALA 6 -0.52778 4 ALA 4 ALA 6 -1.52086 5 ALA 4 ALA 7 -0.78956 6 ALA 5 ALA 7 -1.46434 7 ALA 5 ALA 8 -0.83379 8 ALA 6 ALA 8 -1.41146 9 ALA 6 ALA 9 -0.55469 10 ALA 7 ALA 9 -1.01067 11 ALA 8 ALA 10 -0.61120 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.93332 2 ALA 3 ALA 5 -1.09604 3 ALA 3 ALA 6 -0.52778 4 ALA 4 ALA 6 -1.52086 5 ALA 4 ALA 7 -0.78956 6 ALA 5 ALA 7 -1.46434 7 ALA 5 ALA 8 -0.83379 8 ALA 6 ALA 8 -1.41146 9 ALA 6 ALA 9 -0.55469 10 ALA 7 ALA 9 -1.01067 11 ALA 8 ALA 10 -0.61120 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 7 ALA 9 13 ALA 7 ALA 10 14 ALA 8 ALA 10 15 ALA 9 ALA 11 16 ALA 16 ALA 18 17 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.9721707121442 VDW energy between peptide-group centers: -12.2582443675963 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.92311 2 ALA 2 ALA 5 -0.42038 3 ALA 3 ALA 5 -1.73398 4 ALA 3 ALA 6 -0.44496 5 ALA 4 ALA 6 -1.05042 6 ALA 4 ALA 7 -0.45713 7 ALA 5 ALA 7 -1.57259 8 ALA 5 ALA 8 -0.64561 9 ALA 6 ALA 8 -1.16659 10 ALA 6 ALA 9 -0.53492 11 ALA 7 ALA 9 -1.27398 12 ALA 8 ALA 10 -0.64957 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.92311 2 ALA 2 ALA 5 -0.42038 3 ALA 3 ALA 5 -1.73398 4 ALA 3 ALA 6 -0.44496 5 ALA 4 ALA 6 -1.05042 6 ALA 4 ALA 7 -0.45713 7 ALA 5 ALA 7 -1.57259 8 ALA 5 ALA 8 -0.64561 9 ALA 6 ALA 8 -1.16659 10 ALA 6 ALA 9 -0.53492 11 ALA 7 ALA 9 -1.27398 12 ALA 8 ALA 10 -0.64957 Helix 1 1 10 UNRES seq: helix 2 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 15 ALA 13 ALA 15 16 ALA 14 ALA 16 17 ALA 16 ALA 18 18 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.58574830994759 VDW energy between peptide-group centers: -14.6432325609349 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.52826 2 ALA 3 ALA 5 -1.39483 3 ALA 3 ALA 6 -0.36027 4 ALA 4 ALA 6 -0.77575 5 ALA 4 ALA 7 -0.30339 6 ALA 5 ALA 7 -1.38414 7 ALA 5 ALA 8 -0.53632 8 ALA 6 ALA 8 -1.10531 9 ALA 6 ALA 9 -0.35751 10 ALA 7 ALA 9 -0.97894 11 ALA 8 ALA 10 -0.59751 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.52826 2 ALA 3 ALA 5 -1.39483 3 ALA 3 ALA 6 -0.36027 4 ALA 4 ALA 6 -0.77575 5 ALA 4 ALA 7 -0.30339 6 ALA 5 ALA 7 -1.38414 7 ALA 5 ALA 8 -0.53632 8 ALA 6 ALA 8 -1.10531 9 ALA 6 ALA 9 -0.35751 10 ALA 7 ALA 9 -0.97894 11 ALA 8 ALA 10 -0.59751 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 2 ALA 6 4 ALA 3 ALA 5 5 ALA 3 ALA 6 6 ALA 3 ALA 7 7 ALA 4 ALA 6 8 ALA 4 ALA 7 9 ALA 4 ALA 8 10 ALA 5 ALA 7 11 ALA 5 ALA 8 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 14 ALA 16 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -13.1446894582921 VDW energy between peptide-group centers: -11.0634507352828 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.99692 2 ALA 2 ALA 5 -0.47357 3 ALA 3 ALA 5 -1.62018 4 ALA 3 ALA 6 -0.96850 5 ALA 4 ALA 6 -1.54466 6 ALA 4 ALA 7 -0.79713 7 ALA 5 ALA 7 -1.46563 8 ALA 5 ALA 8 -0.65295 9 ALA 6 ALA 8 -1.47297 10 ALA 6 ALA 9 -0.50938 11 ALA 7 ALA 9 -1.13373 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.99692 2 ALA 2 ALA 5 -0.47357 3 ALA 3 ALA 5 -1.62018 4 ALA 3 ALA 6 -0.96850 5 ALA 4 ALA 6 -1.54466 6 ALA 4 ALA 7 -0.79713 7 ALA 5 ALA 7 -1.46563 8 ALA 5 ALA 8 -0.65295 9 ALA 6 ALA 8 -1.47297 10 ALA 6 ALA 9 -0.50938 11 ALA 7 ALA 9 -1.13373 Helix 1 1 9 UNRES seq: helix 2 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.3032432235505 VDW energy between peptide-group centers: -15.1144140073399 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.05940 2 ALA 3 ALA 6 -0.51459 3 ALA 4 ALA 6 -1.15687 4 ALA 4 ALA 7 -0.53979 5 ALA 5 ALA 7 -1.15606 6 ALA 5 ALA 8 -0.55207 7 ALA 6 ALA 8 -1.10447 8 ALA 6 ALA 9 -0.64568 9 ALA 7 ALA 9 -1.29521 10 ALA 8 ALA 10 -0.52559 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.05940 2 ALA 3 ALA 6 -0.51459 3 ALA 4 ALA 6 -1.15687 4 ALA 4 ALA 7 -0.53979 5 ALA 5 ALA 7 -1.15606 6 ALA 5 ALA 8 -0.55207 7 ALA 6 ALA 8 -1.10447 8 ALA 6 ALA 9 -0.64568 9 ALA 7 ALA 9 -1.29521 10 ALA 8 ALA 10 -0.52559 Helix 1 2 9 UNRES seq: helix 3 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 4 ALA 8 8 ALA 5 ALA 7 9 ALA 5 ALA 8 10 ALA 5 ALA 9 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 16 ALA 18 19 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.4594498213087 VDW energy between peptide-group centers: -11.5559862699929 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.61820 2 ALA 3 ALA 6 -0.50374 3 ALA 4 ALA 6 -0.85104 4 ALA 4 ALA 7 -0.39927 5 ALA 5 ALA 7 -1.55712 6 ALA 5 ALA 8 -0.80755 7 ALA 6 ALA 8 -1.46216 8 ALA 6 ALA 9 -0.78984 9 ALA 7 ALA 9 -1.66961 10 ALA 7 ALA 10 -0.41919 11 ALA 8 ALA 10 -0.82201 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.61820 2 ALA 3 ALA 6 -0.50374 3 ALA 4 ALA 6 -0.85104 4 ALA 4 ALA 7 -0.39927 5 ALA 5 ALA 7 -1.55712 6 ALA 5 ALA 8 -0.80755 7 ALA 6 ALA 8 -1.46216 8 ALA 6 ALA 9 -0.78984 9 ALA 7 ALA 9 -1.66961 10 ALA 7 ALA 10 -0.41919 11 ALA 8 ALA 10 -0.82201 Helix 1 3 10 UNRES seq: helix 4 11 Velocities reset to random values, time 9038.66 Momenta zeroed out, time 9038.66 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 9 ALA 11 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.3946918966647 VDW energy between peptide-group centers: -12.4565561025387 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.55932 2 ALA 3 ALA 5 -1.08421 3 ALA 3 ALA 6 -0.52163 4 ALA 4 ALA 6 -1.38203 5 ALA 4 ALA 7 -0.42966 6 ALA 5 ALA 7 -0.99787 7 ALA 5 ALA 8 -0.38867 8 ALA 6 ALA 8 -1.34495 9 ALA 6 ALA 9 -0.53093 10 ALA 7 ALA 9 -1.35725 11 ALA 7 ALA 10 -0.55477 12 ALA 8 ALA 10 -1.30881 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.55932 2 ALA 3 ALA 5 -1.08421 3 ALA 3 ALA 6 -0.52163 4 ALA 4 ALA 6 -1.38203 5 ALA 4 ALA 7 -0.42966 6 ALA 5 ALA 7 -0.99787 7 ALA 5 ALA 8 -0.38867 8 ALA 6 ALA 8 -1.34495 9 ALA 6 ALA 9 -0.53093 10 ALA 7 ALA 9 -1.35725 11 ALA 7 ALA 10 -0.55477 12 ALA 8 ALA 10 -1.30881 Helix 1 2 10 UNRES seq: helix 3 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 16 ALA 18 18 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.4633210656799 VDW energy between peptide-group centers: -12.4996997439308 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.09163 2 ALA 3 ALA 6 -0.54989 3 ALA 4 ALA 6 -1.27971 4 ALA 4 ALA 7 -0.94865 5 ALA 5 ALA 7 -1.73170 6 ALA 5 ALA 8 -0.49476 7 ALA 6 ALA 8 -0.91894 8 ALA 6 ALA 9 -0.46526 9 ALA 7 ALA 9 -1.58015 10 ALA 8 ALA 10 -0.61265 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.09163 2 ALA 3 ALA 6 -0.54989 3 ALA 4 ALA 6 -1.27971 4 ALA 4 ALA 7 -0.94865 5 ALA 5 ALA 7 -1.73170 6 ALA 5 ALA 8 -0.49476 7 ALA 6 ALA 8 -0.91894 8 ALA 6 ALA 9 -0.46526 9 ALA 7 ALA 9 -1.58015 10 ALA 8 ALA 10 -0.61265 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 18 ALA 17 ALA 19 19 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.8026254839067 VDW energy between peptide-group centers: -12.9551834132613 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.59399 2 ALA 3 ALA 5 -1.49718 3 ALA 3 ALA 6 -0.74787 4 ALA 4 ALA 6 -1.52621 5 ALA 4 ALA 7 -0.63686 6 ALA 5 ALA 7 -1.31946 7 ALA 5 ALA 8 -0.62290 8 ALA 6 ALA 8 -1.37431 9 ALA 6 ALA 9 -0.60291 10 ALA 7 ALA 9 -1.16811 11 ALA 7 ALA 10 -0.35912 12 ALA 8 ALA 10 -0.96195 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.59399 2 ALA 3 ALA 5 -1.49718 3 ALA 3 ALA 6 -0.74787 4 ALA 4 ALA 6 -1.52621 5 ALA 4 ALA 7 -0.63686 6 ALA 5 ALA 7 -1.31946 7 ALA 5 ALA 8 -0.62290 8 ALA 6 ALA 8 -1.37431 9 ALA 6 ALA 9 -0.60291 10 ALA 7 ALA 9 -1.16811 11 ALA 7 ALA 10 -0.35912 12 ALA 8 ALA 10 -0.96195 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.71461072878468 VDW energy between peptide-group centers: -14.4097328666942 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.97721 2 ALA 3 ALA 6 -0.37205 3 ALA 4 ALA 6 -0.97889 4 ALA 4 ALA 7 -0.34098 5 ALA 5 ALA 7 -1.06470 6 ALA 5 ALA 8 -0.53359 7 ALA 6 ALA 8 -1.26655 8 ALA 6 ALA 9 -0.71374 9 ALA 7 ALA 9 -1.26967 10 ALA 8 ALA 10 -0.74772 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.97721 2 ALA 3 ALA 6 -0.37205 3 ALA 4 ALA 6 -0.97889 4 ALA 4 ALA 7 -0.34098 5 ALA 5 ALA 7 -1.06470 6 ALA 5 ALA 8 -0.53359 7 ALA 6 ALA 8 -1.26655 8 ALA 6 ALA 9 -0.71374 9 ALA 7 ALA 9 -1.26967 10 ALA 8 ALA 10 -0.74772 Helix 1 3 10 UNRES seq: helix 4 11 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 9 ALA 11 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.3435283700721 VDW energy between peptide-group centers: -11.2706368299973 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.63898 2 ALA 3 ALA 6 -0.80706 3 ALA 4 ALA 6 -1.51045 4 ALA 4 ALA 7 -0.62318 5 ALA 5 ALA 7 -1.23324 6 ALA 5 ALA 8 -0.52452 7 ALA 6 ALA 8 -1.23462 8 ALA 6 ALA 9 -0.58023 9 ALA 7 ALA 9 -1.22353 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.63898 2 ALA 3 ALA 6 -0.80706 3 ALA 4 ALA 6 -1.51045 4 ALA 4 ALA 7 -0.62318 5 ALA 5 ALA 7 -1.23324 6 ALA 5 ALA 8 -0.52452 7 ALA 6 ALA 8 -1.23462 8 ALA 6 ALA 9 -0.58023 9 ALA 7 ALA 9 -1.22353 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 9 ALA 11 17 ALA 17 ALA 19 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.8469394935689 VDW energy between peptide-group centers: -12.7363115308146 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.46117 2 ALA 3 ALA 6 -0.87062 3 ALA 4 ALA 6 -1.49582 4 ALA 4 ALA 7 -0.62889 5 ALA 5 ALA 7 -1.14730 6 ALA 5 ALA 8 -0.57365 7 ALA 6 ALA 8 -1.33699 8 ALA 6 ALA 9 -0.41119 9 ALA 7 ALA 9 -0.87209 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.46117 2 ALA 3 ALA 6 -0.87062 3 ALA 4 ALA 6 -1.49582 4 ALA 4 ALA 7 -0.62889 5 ALA 5 ALA 7 -1.14730 6 ALA 5 ALA 8 -0.57365 7 ALA 6 ALA 8 -1.33699 8 ALA 6 ALA 9 -0.41119 9 ALA 7 ALA 9 -0.87209 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 5 ALA 9 12 ALA 6 ALA 8 13 ALA 6 ALA 9 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -9.95697922034519 VDW energy between peptide-group centers: -13.4830111627506 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -1.32685 2 ALA 3 ALA 6 -0.53258 3 ALA 4 ALA 6 -1.07881 4 ALA 4 ALA 7 -0.54548 5 ALA 5 ALA 7 -1.46664 6 ALA 5 ALA 8 -0.70012 7 ALA 6 ALA 8 -1.07479 8 ALA 6 ALA 9 -0.38990 9 ALA 7 ALA 9 -1.03514 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -1.32685 2 ALA 3 ALA 6 -0.53258 3 ALA 4 ALA 6 -1.07881 4 ALA 4 ALA 7 -0.54548 5 ALA 5 ALA 7 -1.46664 6 ALA 5 ALA 8 -0.70012 7 ALA 6 ALA 8 -1.07479 8 ALA 6 ALA 9 -0.38990 9 ALA 7 ALA 9 -1.03514 Helix 1 3 9 UNRES seq: helix 4 10 PP contact map: 1 ALA 2 ALA 4 2 ALA 3 ALA 5 3 ALA 3 ALA 6 4 ALA 4 ALA 6 5 ALA 4 ALA 7 6 ALA 5 ALA 7 7 ALA 5 ALA 8 8 ALA 5 ALA 9 9 ALA 6 ALA 8 10 ALA 6 ALA 9 11 ALA 7 ALA 9 12 ALA 7 ALA 10 13 ALA 8 ALA 10 14 ALA 8 ALA 11 15 ALA 9 ALA 11 16 ALA 10 D 12 17 ALA 19 ALA 21 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -10.6762237466895 VDW energy between peptide-group centers: -12.4423127383598 Electrostatic contacts before pruning: 1 ALA 3 ALA 5 -0.87410 2 ALA 3 ALA 6 -0.30817 3 ALA 4 ALA 6 -1.13864 4 ALA 4 ALA 7 -0.42885 5 ALA 5 ALA 7 -1.23011 6 ALA 5 ALA 8 -0.61677 7 ALA 6 ALA 8 -1.62383 8 ALA 6 ALA 9 -0.54363 9 ALA 7 ALA 9 -1.02950 10 ALA 7 ALA 10 -0.39857 11 ALA 8 ALA 10 -1.22275 Electrostatic contacts after pruning: 1 ALA 3 ALA 5 -0.87410 2 ALA 3 ALA 6 -0.30817 3 ALA 4 ALA 6 -1.13864 4 ALA 4 ALA 7 -0.42885 5 ALA 5 ALA 7 -1.23011 6 ALA 5 ALA 8 -0.61677 7 ALA 6 ALA 8 -1.62383 8 ALA 6 ALA 9 -0.54363 9 ALA 7 ALA 9 -1.02950 10 ALA 7 ALA 10 -0.39857 11 ALA 8 ALA 10 -1.22275 Helix 1 3 11 UNRES seq: helix 4 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 6 ALA 10 14 ALA 7 ALA 9 15 ALA 7 ALA 10 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.0687128175122 VDW energy between peptide-group centers: -12.7230549314290 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.54438 2 ALA 3 ALA 5 -1.00224 3 ALA 3 ALA 6 -0.49608 4 ALA 4 ALA 6 -1.50493 5 ALA 4 ALA 7 -0.90046 6 ALA 5 ALA 7 -1.55254 7 ALA 5 ALA 8 -0.47389 8 ALA 6 ALA 8 -0.97029 9 ALA 6 ALA 9 -0.51304 10 ALA 7 ALA 9 -1.52487 11 ALA 7 ALA 10 -0.54830 12 ALA 8 ALA 10 -0.97706 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.54438 2 ALA 3 ALA 5 -1.00224 3 ALA 3 ALA 6 -0.49608 4 ALA 4 ALA 6 -1.50493 5 ALA 4 ALA 7 -0.90046 6 ALA 5 ALA 7 -1.55254 7 ALA 5 ALA 8 -0.47389 8 ALA 6 ALA 8 -0.97029 9 ALA 6 ALA 9 -0.51304 10 ALA 7 ALA 9 -1.52487 11 ALA 7 ALA 10 -0.54830 12 ALA 8 ALA 10 -0.97706 Helix 1 2 11 UNRES seq: helix 3 12 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 3 ALA 7 6 ALA 4 ALA 6 7 ALA 4 ALA 7 8 ALA 4 ALA 8 9 ALA 5 ALA 7 10 ALA 5 ALA 8 11 ALA 6 ALA 8 12 ALA 6 ALA 9 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 8 ALA 10 16 ALA 8 ALA 11 17 ALA 9 ALA 11 18 ALA 10 D 12 19 ALA 16 ALA 18 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -12.2362023006037 VDW energy between peptide-group centers: -14.1050018024700 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.74481 2 ALA 3 ALA 5 -1.07430 3 ALA 3 ALA 6 -0.72727 4 ALA 4 ALA 6 -1.53906 5 ALA 4 ALA 7 -0.80270 6 ALA 5 ALA 7 -1.28920 7 ALA 5 ALA 8 -0.49768 8 ALA 6 ALA 8 -1.13946 9 ALA 6 ALA 9 -0.41807 10 ALA 7 ALA 9 -1.10555 11 ALA 7 ALA 10 -0.47056 12 ALA 8 ALA 10 -1.23104 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.74481 2 ALA 3 ALA 5 -1.07430 3 ALA 3 ALA 6 -0.72727 4 ALA 4 ALA 6 -1.53906 5 ALA 4 ALA 7 -0.80270 6 ALA 5 ALA 7 -1.28920 7 ALA 5 ALA 8 -0.49768 8 ALA 6 ALA 8 -1.13946 9 ALA 6 ALA 9 -0.41807 10 ALA 7 ALA 9 -1.10555 11 ALA 7 ALA 10 -0.47056 12 ALA 8 ALA 10 -1.23104 Helix 1 2 10 UNRES seq: helix 3 11 Velocities reset to random values, time 9131.67 Momenta zeroed out, time 9131.67 PP contact map: 1 ALA 2 ALA 4 2 ALA 2 ALA 5 3 ALA 3 ALA 5 4 ALA 3 ALA 6 5 ALA 4 ALA 6 6 ALA 4 ALA 7 7 ALA 5 ALA 7 8 ALA 5 ALA 8 9 ALA 5 ALA 9 10 ALA 6 ALA 8 11 ALA 6 ALA 9 12 ALA 6 ALA 10 13 ALA 7 ALA 9 14 ALA 7 ALA 10 15 ALA 7 ALA 11 16 ALA 8 ALA 10 17 ALA 8 ALA 11 18 ALA 9 ALA 11 19 ALA 10 D 12 Hairpins: Constants of electrostatic interaction energy expression. 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 Total average electrostatic energy: -11.9993714132326 VDW energy between peptide-group centers: -13.1496254195417 Electrostatic contacts before pruning: 1 ALA 2 ALA 4 -0.62113 2 ALA 3 ALA 5 -1.40143 3 ALA 3 ALA 6 -0.48896 4 ALA 4 ALA 6 -1.14543 5 ALA 4 ALA 7 -0.41283 6 ALA 5 ALA 7 -1.16031 7 ALA 5 ALA 8 -0.62180 8 ALA 6 ALA 8 -1.43192 9 ALA 6 ALA 9 -0.85592 10 ALA 7 ALA 9 -1.44095 11 ALA 7 ALA 10 -0.43248 12 ALA 8 ALA 10 -0.87823 Electrostatic contacts after pruning: 1 ALA 2 ALA 4 -0.62113 2 ALA 3 ALA 5 -1.40143 3 ALA 3 ALA 6 -0.48896 4 ALA 4 ALA 6 -1.14543 5 ALA 4 ALA 7 -0.41283 6 ALA 5 ALA 7 -1.16031 7 ALA 5 ALA 8 -0.62180 8 ALA 6 ALA 8 -1.43192 9 ALA 6 ALA 9 -0.85592 10 ALA 7 ALA 9 -1.44095 11 ALA 7 ALA 10 -0.43248 12 ALA 8 ALA 10 -0.87823 Helix 1 2 11 UNRES seq: helix 3 12 =================================== Timing =================================== MD calculations setup: 1.95312E-02 Energy & gradient evaluation: 2.31953E+01 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 3.88281E+01 ============================ End of MD calculation =========================== CG processor 0 is finishing work. Total wall clock time 38.9453125000000 sec