X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FMD%2FMultichain%2Fala10x2_gab-ber.out_GB000;fp=examples%2Funres%2FMD%2FMultichain%2Fala10x2_gab-ber.out_GB000;h=0000000000000000000000000000000000000000;hp=bd7e277f36754912a4bc0161518d14b8b962b4c8;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/MD/Multichain/ala10x2_gab-ber.out_GB000 b/examples/unres/MD/Multichain/ala10x2_gab-ber.out_GB000 deleted file mode 100644 index bd7e277..0000000 --- a/examples/unres/MD/Multichain/ala10x2_gab-ber.out_GB000 +++ /dev/null @@ -1,66619 +0,0 @@ --------------------------------------------------------------------------------- - 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