X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FMultichain%2Fala20%2Foutputs%2Fala10x2_gab-ber.out_GB000;fp=examples%2Funres%2FMultichain%2Fala20%2Foutputs%2Fala10x2_gab-ber.out_GB000;h=bd7e277f36754912a4bc0161518d14b8b962b4c8;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/Multichain/ala20/outputs/ala10x2_gab-ber.out_GB000 b/examples/unres/Multichain/ala20/outputs/ala10x2_gab-ber.out_GB000 new file mode 100644 index 0000000..bd7e277 --- /dev/null +++ b/examples/unres/Multichain/ala20/outputs/ala10x2_gab-ber.out_GB000 @@ -0,0 +1,66619 @@ +-------------------------------------------------------------------------------- + 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