--- /dev/null
+--------------------------------------------------------------------------------
+ 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
projects / unres.git / blobdiff